##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.  #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_LT
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex
;
_chemical_name_common
;
b-cyclodextrin + 1,12-dodecanedioic acid complex
;
_chemical_formula_moiety
                          '2(C42 H70 O35),C12 H22 O4,1.16(C2 H6 O),27.46(H2 O1)'
_chemical_formula_sum     'C98.32 H223.88 O102.63'
_chemical_formula_weight     3048.57
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P 1'
_symmetry_space_group_name_Hall     'P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
_cell_length_a     18.153(7)
_cell_length_b     15.456(8)
_cell_length_c     15.251(4)
_cell_angle_alpha     102.81(2)
_cell_angle_beta     113.130(19)
_cell_angle_gamma     99.90(3)
_cell_volume     3673(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'diamond shaped'
_exptl_crystal_colour     colorless
_exptl_crystal_size_max      .6
_exptl_crystal_size_mid      .4
_exptl_crystal_size_min      .2
_exptl_crystal_density_diffrn     1.378
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1635
_exptl_absorpt_coefficient_mu      .125
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     'synchrotron'
_diffrn_radiation_wavelength      .6500
_diffrn_radiation_source     'synchrotron'
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     'MAR image plate'
_diffrn_measurement_method     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     25720
_diffrn_reflns_av_R_equivalents      .041
_diffrn_reflns_av_sigmaI/netI      .0310
_diffrn_reflns_theta_min     1.17
_diffrn_reflns_theta_max     30.00
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max      .918
_diffrn_measured_fraction_theta_full      .918
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     25720
_reflns_number_gt     25134
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     fullcycle
_refine_ls_R_factor_all      .0484
_refine_ls_R_factor_gt      .0474
_refine_ls_wR_factor_ref      .1376
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_restrained_S_all     1.064
_refine_ls_number_reflns     25720
_refine_ls_number_parameters     2748
_refine_ls_number_restraints     124
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.9466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max     4.788
_refine_ls_shift/su_mean      .093
_refine_diff_density_max     1.046
_refine_diff_density_min      -.750
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack      -.2(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'DENZO (Otwinowski, 1997)'
_computing_cell_refinement     'DENZO (Otwinowski, 1997)'
_computing_data_reduction     'SCALEPACK (Otwinowski, 1997)'
_computing_structure_solution     'isomorphous molecular replacement'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Program O (Jones & Kjeldgaad, 1993)'
_computing_publication_material     'SHELXL-97 (Sheldrick, 1997)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    CA11  .2661(2)  .1806(3)  .6360(3)  .0189(3) Uani d . 1 . . C
    HA11  .264(2)  .1673(19)  .699(3)  .018(7) Uiso d . 1 . . H
    CA21  .3339(2)  .1442(3)  .6183(3)  .0190(3) Uani d . 1 . . C
    HA21  .321(2)  .075(3)  .602(3)  .027(9) Uiso d . 1 . . H
    OA21  .4135(2)  .1940(3)  .7005(3)  .0227(3) Uani d . 1 . . O
    HO21  .430(3)  .161(3)  .730(3)  .053(14) Uiso d . 1 . . H
    CA31  .3325(2)  .1533(3)  .5212(3)  .0181(3) Uani d . 1 . . C
    HA31  .347(2)  .218(2)  .536(3)  .016(7) Uiso d . 1 . . H
    OA31  .3931(2)  .1175(3)  .5004(3)  .0230(3) Uani d . 1 . . O
    HO31A  .438(2)  .143(3)  .560(3)  .021(8) Uiso d . 1 . . H
    CA41  .2462(2)  .0977(3)  .4359(3)  .0178(3) Uani d . 1 . . C
    HA41  .240(3)  .037(3)  .429(3)  .034(10) Uiso d . 1 . . H
    OA41  .2432(2)  .1113(3)  .3449(3)  .0193(3) Uani d . 1 . . O
    CA51  .1788(2)  .1329(3)  .4574(3)  .0193(3) Uani d . 1 . . C
    HA51  .180(2)  .188(3)  .449(3)  .025(8) Uiso d . 1 . . H
    OA51  .1867(2)  .1319(3)  .5544(3)  .0210(3) Uani d . 1 . . O
    CA61  .0910(2)  .0719(3)  .3840(3)  .0240(4) Uani d . 1 . . C
    H611A  .081(2)  .061(3)  .309(3)  .028(9) Uiso d . 1 . . H
    H612B  .050(3)  .096(3)  .392(4)  .043(11) Uiso d . 1 . . H
    OA61  .0782(2)  -.0170(3)  .3990(3)  .0285(4) Uani d . 1 . . O
    CA12  .2178(2)  .0319(3)  .2602(3)  .0187(3) Uani d . 1 . . C
    HA12  .199(2)  -.021(2)  .270(3)  .015(7) Uiso d . 1 . . H
    CA22  .2876(2)  .0350(3)  .2278(3)  .0209(3) Uani d . 1 . . C
    HA22  .267(2)  -.019(2)  .165(3)  .019(7) Uiso d . 1 . . H
    OA22  .3622(2)  .0305(3)  .3038(3)  .0249(3) Uani d . 1 . . O
    HO22A  .359(3)  .059(3)  .348(4)  .037(11) Uiso d . 1 . . H
    CA32  .3019(2)  .1217(3)  .1975(3)  .0199(3) Uani d . 1 . . C
    HA32  .3177(18)  .173(2)  .254(2)  .006(5) Uiso d . 1 . . H
    OA32  .3636(2)  .1250(3)  .1613(3)  .0268(3) Uani d . 1 . . O
    HO32  .410(5)  .139(5)  .191(6)  .09(2) Uiso d . 1 . . H
    CA42  .2205(2)  .1213(3)  .1141(3)  .0181(3) Uani d . 1 . . C
    HA42  .205(2)  .071(2)  .058(3)  .013(6) Uiso d . 1 . . H
    OA42  .2338(2)  .2092(3)  .0979(3)  .0183(3) Uani d . 1 . . O
    CA52  .1503(2)  .1092(3)  .1461(3)  .0174(3) Uani d . 1 . . C
    HA52A  .162(3)  .164(3)  .202(4)  .038(11) Uiso d . 1 . . H
    OA52  .1435(2)  .0297(3)  .1796(3)  .0198(3) Uani d . 1 . . O
    CA62  .0657(2)  .0928(3)  .0588(3)  .0203(3) Uani d . 1 . . C
    H621A  .0441(16)  .0356(18)  .004(2)  .002(5) Uiso d . 1 . . H
    H622A  .068(3)  .138(3)  .032(3)  .028(9) Uiso d . 1 . . H
    OA62  .0025(2)  .0899(3)  .0921(3)  .0209(3) Uani d . 1 . . O
    HO62A  -.014(7)  .035(9)  .098(8)  .19(4) Uiso d . 1 . . H
    CA13  .2145(2)  .2121(3)  -.0006(3)  .0172(3) Uani d . 1 . . C
    HA13  .201(2)  .156(3)  -.042(3)  .025(8) Uiso d . 1 . . H
    CA23  .2934(2)  .2724(3)  .0049(3)  .0176(3) Uani d . 1 . . C
    HA23  .279(3)  .277(3)  -.062(4)  .034(10) Uiso d . 1 . . H
    OA23  .3604(2)  .2324(3)  .0349(3)  .0235(3) Uani d . 1 . . O
    HO23  .357(3)  .210(4)  .070(5)  .050(14) Uiso d . 1 . . H
    CA33  .3146(2)  .3697(3)  .0758(3)  .0155(3) Uani d . 1 . . C
    HA33  .3179(19)  .362(2)  .1367(17)  .013(6) Uiso d . 1 . . H
    OA33  .3866(2)  .4276(3)  .0799(3)  .0190(3) Uani d . 1 . . O
    HO33  .392(6)  .475(7)  .089(8)  .11(3) Uiso d . 1 . . H
    CA43  .2402(2)  .4073(3)  .0340(3)  .0146(3) Uani d . 1 . . C
    HA43  .2319(19)  .4126(17)  -.029(2)  .009(6) Uiso d . 1 . . H
    OA43  .2589(2)  .4960(3)  .1053(3)  .0159(2) Uani d . 1 . . O
    CA53  .1597(2)  .3422(3)  .0204(3)  .0165(3) Uani d . 1 . . C
    HA53  .161(2)  .343(3)  .091(3)  .022(8) Uiso d . 1 . . H
    OA53  .1470(2)  .2486(3)  -.0378(3)  .0172(2) Uani d . 1 . . O
    CA63  .0821(2)  .3688(3)  -.0377(3)  .0197(3) Uani d . 1 . . C
    H631c  .029(2)  .322(3)  -.052(3)  .024(8) Uiso d . 1 . . H
    H632c  .079(3)  .437(3)  .000(3)  .043(11) Uiso d . 1 . . H
    OA63  .0766(2)  .3725(3)  -.1325(3)  .0253(3) Uani d . 1 . . O
    HO63A  .069(3)  .413(3)  -.146(3)  .045(13) Uiso d . 1 . . H
    CA14  .2454(2)  .5705(3)  .0664(3)  .0159(3) Uani d . 1 . . C
    HA14  .225(2)  .5481(18)  -.003(3)  .014(7) Uiso d . 1 . . H
    CA24  .3280(2)  .6476(3)  .1156(3)  .0165(3) Uani d . 1 . . C
    HA24  .3152(19)  .691(2)  .084(2)  .011(6) Uiso d . 1 . . H
    OA24  .3898(2)  .6123(3)  .0977(3)  .0182(2) Uani d . 1 . . O
    HO24  .427(3)  .648(3)  .093(4)  .038(11) Uiso d . 1 . . H
    CA34  .3556(2)  .6899(3)  .2278(3)  .0158(3) Uani d . 1 . . C
    HA34  .368(2)  .641(3)  .266(3)  .026(8) Uiso d . 1 . . H
    OA34  .4288(2)  .7674(3)  .2724(3)  .0222(3) Uani d . 1 . . O
    HO34A  .484(6)  .764(6)  .283(7)  .11(3) Uiso d . 1 . . H
    CA44  .2853(2)  .7230(3)  .2410(3)  .0147(3) Uani d . 1 . . C
    HA44  .2787(17)  .7682(17)  .2130(19)  .005(5) Uiso d . 1 . . H
    OA44  .3084(2)  .7582(3)  .3456(3)  .0149(2) Uani d . 1 . . O
    CA54  .2047(2)  .6427(3)  .1891(3)  .0172(3) Uani d . 1 . . C
    HA54  .210(2)  .597(3)  .223(3)  .021(8) Uiso d . 1 . . H
    OA54  .1835(2)  .6038(3)  .0844(3)  .0182(3) Uani d . 1 . . O
    CA64  .1309(2)  .6734(3)  .1928(3)  .0241(4) Uani d . 1 . . C
    H641c  .141(3)  .689(3)  .265(3)  .028(9) Uiso d . 1 . . H
    H642c  .082(3)  .630(3)  .149(4)  .043(12) Uiso d . 1 . . H
    OA64  .1208(2)  .7482(3)  .1525(3)  .0345(4) Uani d . 1 . . O
    CA15  .3094(2)  .8510(3)  .3842(3)  .0132(3) Uani d . 1 . . C
    HA15  .3032(17)  .8818(17)  .3349(19)  .005(5) Uiso d . 1 . . H
    CA25  .3936(2)  .9001(3)  .4766(3)  .0140(3) Uani d . 1 . . C
    HA25  .3935(16)  .9580(18)  .500(2)  .001(5) Uiso d . 1 . . H
    OA25  .4607(2)  .9037(3)  .4504(3)  .0174(2) Uani d . 1 . . O
    HO25A  .452(2)  .862(3)  .413(3)  .024(8) Uiso d . 1 . . H
    CA35  .4017(2)  .8515(3)  .5549(3)  .0160(3) Uani d . 1 . . C
    HA35  .401(2)  .787(2)  .528(3)  .013(6) Uiso d . 1 . . H
    OA35  .4774(2)  .9004(3)  .6449(3)  .0235(3) Uani d . 1 . . O
    HO35A  .480(4)  .880(3)  .682(5)  .056(15) Uiso d . 1 . . H
    CA45  .3278(2)  .8504(3)  .5793(3)  .0131(3) Uani d . 1 . . C
    HA45  .333(2)  .912(3)  .613(2)  .021(7) Uiso d . 1 . . H
    OA45  .3312(2)  .7913(3)  .6403(3)  .0163(2) Uani d . 1 . . O
    CA55  .2434(2)  .8128(3)  .4849(3)  .0147(3) Uani d . 1 . . C
    HA55  .232(2)  .743(2)  .456(3)  .020(7) Uiso d . 1 . . H
    OA55  .2433(2)  .8558(3)  .4102(3)  .0150(2) Uani d . 1 . . O
    CA65  .1720(2)  .8312(3)  .5076(3)  .0171(3) Uani d . 1 . . C
    H651c  .170(2)  .802(3)  .549(3)  .021(8) Uiso d . 1 . . H
    H652c  .124(2)  .8103(19)  .446(3)  .015(6) Uiso d . 1 . . H
    OA65  .1873(2)  .9278(3)  .5549(3)  .0201(3) Uani d . 1 . . O
    HO65A  .162(3)  .953(2)  .521(3)  .035(10) Uiso d . 1 . . H
    CA16  .3274(2)  .8252(3)  .7320(3)  .0188(3) Uani d . 1 . . C
    HA16  .3199(19)  .889(2)  .737(2)  .011(6) Uiso d . 1 . . H
    CA26  .4064(2)  .8206(3)  .8169(3)  .0183(3) Uani d . 1 . . C
    HA26  .408(2)  .849(3)  .882(3)  .020(7) Uiso d . 1 . . H
    OA26  .4793(2)  .8742(3)  .8192(3)  .0211(3) Uani d . 1 . . O
    CA36  .4071(2)  .7202(3)  .8030(3)  .0179(3) Uani d . 1 . . C
    HA36  .4085(18)  .693(2)  .739(2)  .012(6) Uiso d . 1 . . H
    OA36  .4770(2)  .7140(3)  .8853(3)  .0238(3) Uani d . 1 . . O
    HO36A  .517(4)  .750(7)  .876(4)  .11(3) Uiso d . 1 . . H
    CA46  .3266(2)  .6648(3)  .7973(3)  .0184(3) Uani d . 1 . . C
    HA46  .337(3)  .693(3)  .864(4)  .038(11) Uiso d . 1 . . H
    OA46  .3252(2)  .5700(3)  .7775(3)  .0175(2) Uani d . 1 . . O
    CA56  .2503(2)  .6749(3)  .7129(3)  .0221(4) Uani d . 1 . . C
    HA56  .248(2)  .646(3)  .639(3)  .020(7) Uiso d . 1 . . H
    OA56  .2550(2)  .7715(3)  .7297(3)  .0240(3) Uani d . 1 . . O
    CA66  .1688(3)  .6269(3)  .7096(4)  .0358(6) Uani d . 1 . . C
    HA66A  .165(3)  .551(4)  .688(4)  .048(13) Uiso d . 1 . . H
    OA66A  .1778(3)  .6441(4)  .8128(5)  .0358(8) Uani d P  .53 A 1 O
    HO66A  .215(6)  .707(7)  .880(7)  .045 Uiso d P  .53 B 1 H
    HA66B  .173(7)  .657(8)  .798(9)  .045 Uiso d P  .47 C 2 H
    OA66B  .0951(3)  .6341(5)  .6201(6)  .0538(16) Uani d P  .47 A 2 O
    CA17  .3155(2)  .5253(3)  .8459(3)  .0151(3) Uani d . 1 . . C
    HA17  .3141(19)  .561(2)  .896(2)  .010(6) Uiso d . 1 . . H
    CA27  .3865(2)  .4811(3)  .8799(3)  .0155(3) Uani d . 1 . . C
    HA27  .3817(19)  .449(2)  .924(2)  .011(6) Uiso d . 1 . . H
    OA27  .4659(2)  .5490(3)  .9328(3)  .0199(3) Uani d . 1 . . O
    HO27A  .466(3)  .589(3)  .909(3)  .030(9) Uiso d . 1 . . H
    CA37  .3798(2)  .4091(3)  .7890(3)  .0169(3) Uani d . 1 . . C
    HA37  .3832(19)  .437(2)  .742(2)  .011(6) Uiso d . 1 . . H
    OA37  .4446(2)  .3659(3)  .8219(3)  .0250(3) Uani d . 1 . . O
    HO37A  .448(7)  .304(4)  .754(8)  .14(4) Uiso d . 1 . . H
    CA47  .2937(2)  .3382(3)  .7393(3)  .0160(3) Uani d . 1 . . C
    HA47  .2907(19)  .3044(18)  .784(2)  .011(6) Uiso d . 1 . . H
    OA47  .2850(2)  .2766(3)  .6483(3)  .0174(2) Uani d . 1 . . O
    CA57  .2233(2)  .3844(3)  .7142(3)  .0173(3) Uani d . 1 . . C
    HA57  .221(2)  .409(2)  .661(3)  .016(7) Uiso d . 1 . . H
    OA57  .2371(2)  .4576(3)  .8012(3)  .0170(2) Uani d . 1 . . O
    CA67  .1384(2)  .3169(3)  .6806(3)  .0212(4) Uani d . 1 . . C
    H671d  .129(2)  .268(2)  .623(3)  .018(7) Uiso d . 1 . . H
    H672d  .099(2)  .355(3)  .667(3)  .023(8) Uiso d . 1 . . H
    OA67  .1385(2)  .2745(3)  .7547(3)  .0274(3) Uani d . 1 . . O
    CB11  .7383(2)  .3159(3)  .8866(3)  .0185(3) Uani d . 1 . . C
    HB11  .744(2)  .263(2)  .900(3)  .018(7) Uiso d . 1 . . H
    CB21  .6705(2)  .3458(3)  .9104(3)  .0185(3) Uani d . 1 . . C
    HB21  .685(2)  .361(3)  .975(3)  .038(10) Uiso d . 1 . . H
    OB21  .5921(2)  .2786(3)  .8444(3)  .0236(3) Uani d . 1 . . O
    HO21B  .565(2)  .269(2)  .879(3)  .026(8) Uiso d . 1 . . H
    CB31  .6685(2)  .4404(3)  .8981(3)  .0164(3) Uani d . 1 . . C
    HB31  .656(2)  .444(3)  .830(3)  .022(8) Uiso d . 1 . . H
    OB31  .6091(2)  .4727(3)  .9246(3)  .0204(3) Uani d . 1 . . O
    HO31B  .541(6)  .435(6)  .878(7)  .12(3) Uiso d . 1 . . H
    CB41  .7546(2)  .5087(3)  .9685(3)  .0157(3) Uani d . 1 . . C
    HB41  .765(2)  .5121(18) 1.039(3)  .016(7) Uiso d . 1 . . H
    OB41  .7540(2)  .5960(3)  .9517(3)  .0167(2) Uani d . 1 . . O
    CB51  .8219(2)  .4742(3)  .9464(3)  .0170(3) Uani d . 1 . . C
    HB51  .817(2)  .478(3)  .889(3)  .023(8) Uiso d . 1 . . H
    OB51  .8171(2)  .3812(3)  .9511(3)  .0209(3) Uani d . 1 . . O
    CB61  .9099(2)  .5319(3) 1.0232(3)  .0206(3) Uani d . 1 . . C
    H611  .918(3)  .598(3) 1.024(3)  .032(9) Uiso d . 1 . . H
    H612  .950(2)  .506(2)  .998(2)  .014(7) Uiso d . 1 . . H
    OB61  .9261(2)  .5268(3) 1.1214(3)  .0232(3) Uani d . 1 . . O
    HO61B  .952(3)  .471(4) 1.124(4)  .14(4) Uiso d . 1 . . H
    CB12  .7821(2)  .6752(3) 1.0370(3)  .0154(3) Uani d . 1 . . C
    HB12  .798(2)  .6560(17) 1.098(2)  .013(7) Uiso d . 1 . . H
    CB22  .7122(2)  .7227(3) 1.0191(3)  .0168(3) Uani d . 1 . . C
    HB22  .733(2)  .776(3) 1.082(3)  .025(8) Uiso d . 1 . . H
    OB22  .6380(2)  .6628(3) 1.0073(3)  .0188(3) Uani d . 1 . . O
    HO22B  .633(3)  .605(3)  .974(3)  .032(10) Uiso d . 1 . . H
    CB32  .6981(2)  .7577(3)  .9296(3)  .0160(3) Uani d . 1 . . C
    HB32  .683(2)  .701(2)  .874(3)  .018(7) Uiso d . 1 . . H
    OB32  .6361(2)  .8058(3)  .9171(3)  .0233(3) Uani d . 1 . . O
    HO32B  .649(4)  .840(4)  .892(5)  .057(15) Uiso d . 1 . . H
    CB42  .7807(2)  .8221(3)  .9504(3)  .0152(3) Uani d . 1 . . C
    HB42  .797(2)  .867(2) 1.003(3)  .019(7) Uiso d . 1 . . H
    OB42  .7691(2)  .8484(3)  .8629(3)  .0166(2) Uani d . 1 . . O
    CB52  .8490(2)  .7729(3)  .9720(3)  .0169(3) Uani d . 1 . . C
    HB52  .837(2)  .718(3)  .909(3)  .022(8) Uiso d . 1 . . H
    OB52  .8565(2)  .7364(3) 1.0531(3)  .0173(2) Uani d . 1 . . O
    CB62  .9340(2)  .8399(3) 1.0052(3)  .0239(4) Uani d . 1 . . C
    H621B  .934(2)  .868(3)  .958(3)  .028(9) Uiso d . 1 . . H
    H622B  .980(3)  .806(3) 1.014(3)  .037(11) Uiso d . 1 . . H
    OB62  .9543(2)  .9148(3) 1.0923(3)  .0293(4) Uani d . 1 . . O
    HO62B  .984(4)  .897(4) 1.142(4)  .071(17) Uiso d . 1 . . H
    CB13  .7915(2)  .9442(3)  .8743(3)  .0154(3) Uani d . 1 . . C
    HB13  .814(2)  .986(2)  .946(3)  .018(7) Uiso d . 1 . . H
    CB23  .7148(2)  .9623(3)  .8004(3)  .0181(3) Uani d . 1 . . C
    HB23  .722(3) 1.027(3)  .793(3)  .033(10) Uiso d . 1 . . H
    OB23  .6467(2)  .9411(3)  .8235(3)  .0242(3) Uani d . 1 . . O
    CB33  .6925(2)  .9034(3)  .6945(3)  .0169(3) Uani d . 1 . . C
    HB33  .681(2)  .839(2)  .683(3)  .017(7) Uiso d . 1 . . H
    OB33  .6229(2)  .9207(3)  .6228(3)  .0220(3) Uani d . 1 . . O
    CB43  .7674(2)  .9277(3)  .6731(3)  .0143(3) Uani d . 1 . . C
    HB43  .7786(17)  .9889(19)  .670(2)  .004(5) Uiso d . 1 . . H
    OB43  .7479(2)  .8639(3)  .5778(3)  .0181(2) Uani d . 1 . . O
    CB53  .8463(2)  .9184(3)  .7545(3)  .0143(3) Uani d . 1 . . C
    HB53  .836(2)  .856(2)  .745(3)  .020(7) Uiso d . 1 . . H
    OB53  .8601(2)  .9692(3)  .8536(3)  .0154(2) Uani d . 1 . . O
    CB63  .9247(2)  .9560(3)  .7452(3)  .0170(3) Uani d . 1 . . C
    H631A  .921(4)  .918(4)  .685(5)  .068(17) Uiso d . 1 . . H
    H632B  .977(2)  .951(3)  .799(3)  .027(9) Uiso d . 1 . . H
    OB63  .9332(2) 1.0496(3)  .7457(3)  .0233(3) Uani d . 1 . . O
    HO63B  .977(2) 1.067(3)  .739(3)  .023(8) Uiso d . 1 . . H
    CB14  .7596(2)  .9011(3)  .5056(3)  .0169(3) Uani d . 1 . . C
    HB14  .783(2)  .971(3)  .530(3)  .026(8) Uiso d . 1 . . H
    CB24  .6759(2)  .8680(3)  .4107(3)  .0165(3) Uani d . 1 . . C
    HB24  .685(2)  .897(2)  .360(3)  .015(7) Uiso d . 1 . . H
    OB24  .6140(2)  .8984(3)  .4328(3)  .0189(3) Uani d . 1 . . O
    CB34  .6506(2)  .7630(3)  .3654(3)  .0158(3) Uani d . 1 . . C
    HB34  .640(2)  .736(3)  .412(3)  .023(8) Uiso d . 1 . . H
    OB34B  .5749(2)  .7343(3)  .2745(3)  .0216(3) Uani d . 1 . . O
    HO34  .568(3)  .686(3)  .241(3)  .029(9) Uiso d . 1 . . H
    CB44  .7207(2)  .7369(3)  .3453(3)  .0158(3) Uani d . 1 . . C
    HB44  .7246(19)  .7645(18)  .297(2)  .011(6) Uiso d . 1 . . H
    OB44  .6988(2)  .6381(3)  .3081(3)  .0154(2) Uani d . 1 . . O
    CB54  .8030(2)  .7741(3)  .4416(3)  .0211(4) Uani d . 1 . . C
    HB54  .801(2)  .751(3)  .481(3)  .019(8) Uiso d . 1 . . H
    OB54  .8219(2)  .8731(3)  .4832(3)  .0213(3) Uani d . 1 . . O
    CB64  .8763(2)  .7564(3)  .4225(4)  .0348(6) Uani d . 1 . . C
    H641b  .932(3)  .787(3)  .490(3)  .033(10) Uiso d . 1 . . H
    H642b  .863(3)  .687(3)  .400(4)  .038(10) Uiso d . 1 . . H
    OB64  .8803(3)  .7900(3)  .3447(4)  .0484(7) Uani d . 1 . . O
    HO64  .894(3)  .756(3)  .302(4)  .035(10) Uiso d . 1 . . H
    CB15  .6965(2)  .5984(3)  .2136(3)  .0145(3) Uani d . 1 . . C
    HB15  .7065(19)  .6451(18)  .185(2)  .010(6) Uiso d . 1 . . H
    CB25  .6124(2)  .5248(3)  .1474(3)  .0152(3) Uani d . 1 . . C
    HB25  .610(2)  .498(2)  .081(3)  .020(7) Uiso d . 1 . . H
    OB25  .5463(2)  .5663(3)  .1348(3)  .0192(3) Uani d . 1 . . O
    HO25B  .518(3)  .565(4)  .073(5)  .056(14) Uiso d . 1 . . H
    CB35  .6053(2)  .4500(3)  .1959(3)  .0154(3) Uani d . 1 . . C
    HB35  .607(2)  .480(2)  .261(3)  .015(7) Uiso d . 1 . . H
    OB35  .5299(2)  .3762(3)  .1319(3)  .0206(3) Uani d . 1 . . O
    HO35B  .506(6)  .404(5)  .089(6)  .11(3) Uiso d . 1 . . H
    CB45  .6793(2)  .4109(3)  .2120(3)  .0148(3) Uani d . 1 . . C
    HB45  .674(3)  .377(2)  .145(3)  .030(9) Uiso d . 1 . . H
    OB45  .6753(2)  .3481(3)  .2672(3)  .0179(2) Uani d . 1 . . O
    CB55  .7629(2)  .4874(3)  .2709(3)  .0165(3) Uani d . 1 . . C
    HB55  .774(2)  .518(3)  .342(3)  .021(8) Uiso d . 1 . . H
    OB55  .7630(2)  .5588(3)  .2243(3)  .0164(2) Uani d . 1 . . O
    CB65  .8362(2)  .4517(3)  .2722(3)  .0210(4) Uani d . 1 . . C
    H651b  .893(2)  .511(3)  .321(3)  .020(7) Uiso d . 1 . . H
    H652b  .837(2)  .410(3)  .308(3)  .026(8) Uiso d . 1 . . H
    OB65  .8243(2)  .4076(3)  .1731(3)  .0254(3) Uani d . 1 . . O
    HO65B  .847(2)  .444(3)  .149(3)  .022(8) Uiso d . 1 . . H
    CB16  .6829(2)  .2592(3)  .2312(3)  .0205(3) Uani d . 1 . . C
    HB16  .691(2)  .252(2)  .169(3)  .020(7) Uiso d . 1 . . H
    CB26  .6044(2)  .1872(3)  .2141(3)  .0216(4) Uani d . 1 . . C
    HB26  .610(2)  .128(3)  .185(3)  .022(8) Uiso d . 1 . . H
    OB26  .5316(2)  .1987(3)  .1414(3)  .0254(3) Uani d . 1 . . O
    CB36  .6012(2)  .1954(3)  .3133(3)  .0205(3) Uani d . 1 . . C
    HB36  .598(2)  .254(2)  .344(3)  .015(7) Uiso d . 1 . . H
    OB36  .5290(2)  .1264(3)  .2967(3)  .0261(3) Uani d . 1 . . O
    HO36B  .5550(19)  .077(3)  .274(3)  .029(9) Uiso d . 1 . . H
    CB46  .6820(2)  .1837(3)  .3871(3)  .0204(3) Uani d . 1 . . C
    HB46  .6855(19)  .124(3)  .360(2)  .029(9) Uiso d . 1 . . H
    OB46  .6808(2)  .1982(3)  .4813(3)  .0191(3) Uani d . 1 . . O
    CB56  .7582(2)  .2554(3)  .3979(3)  .0248(4) Uani d . 1 . . C
    HB56  .754(2)  .315(3)  .419(3)  .022(8) Uiso d . 1 . . H
    OB56  .7554(2)  .2465(3)  .3010(3)  .0256(3) Uani d . 1 . . O
    CB66  .8396(3)  .2388(4)  .4619(4)  .0442(8) Uani d . 1 . . C
    HB61  .8418(16)  .1526(18)  .410(2)  .003(5) Uiso d . 1 . . H
    HB62  .849(3)  .244(3)  .521(4)  .044(12) Uiso d . 1 . . H
    OB66  .9099(3)  .3079(4)  .4768(4)  .0639(9) Uani d . 1 . . O
    HO66B  .856(8)  .270(6)  .363(10)  .17(5) Uiso d . 1 . . H
    CB17  .6867(2)  .1254(3)  .5237(3)  .0173(3) Uani d . 1 . . C
    HB17  .6820(17)  .0748(19)  .476(2)  .007(5) Uiso d . 1 . . H
    CB27  .6144(2)  .1064(3)  .5505(3)  .0168(3) Uani d . 1 . . C
    HB27  .6201(19)  .051(3)  .584(2)  .022(8) Uiso d . 1 . . H
    OB27  .5368(2)  .0803(3)  .4623(3)  .0213(3) Uani d . 1 . . O
    HO27B  .512(2)  .033(3)  .454(3)  .026(9) Uiso d . 1 . . H
    CB37  .6222(2)  .1928(3)  .6280(3)  .0176(3) Uani d . 1 . . C
    HB37  .618(2)  .237(2)  .601(3)  .019(7) Uiso d . 1 . . H
    OB37  .5557(2)  .1719(3)  .6547(3)  .0240(3) Uani d . 1 . . O
    HO37B  .563(3)  .213(3)  .703(4)  .034(10) Uiso d . 1 . . H
    CB47  .7077(2)  .2200(3)  .7191(3)  .0159(3) Uani d . 1 . . C
    HB47  .710(2)  .178(2)  .753(3)  .018(7) Uiso d . 1 . . H
    OB47  .7172(2)  .3075(3)  .7850(3)  .0170(2) Uani d . 1 . . O
    CB57  .7789(2)  .2302(3)  .6883(3)  .0175(3) Uani d . 1 . . C
    HB57  .784(2)  .276(2)  .667(3)  .017(7) Uiso d . 1 . . H
    OB57  .7642(2)  .1482(3)  .6098(3)  .0187(3) Uani d . 1 . . O
    CB67  .8635(2)  .2447(3)  .7750(3)  .0196(3) Uani d . 1 . . C
    H671c  .909(2)  .248(3)  .741(3)  .024(8) Uiso d . 1 . . H
    H672c  .871(3)  .304(4)  .833(4)  .049(13) Uiso d . 1 . . H
    OB67  .8629(2)  .1728(3)  .8195(3)  .0211(3) Uani d . 1 . . O
    HO67  .876(2)  .134(3)  .800(3)  .023(8) Uiso d . 1 . . H
    O21Aa  .4805(3)  .0721(3)  -.2202(4)  .0299(5) Uani d P  .72 D 1 O
    H21A  .488(4)  .018(3)  -.258(5)  .047(17) Uiso d P  .72 E 1 H
    O21Ab  .4121(4)  .0496(4)  -.2215(5)  .0237(10) Uani d P  .28 F 2 O
    O22Aa  .4191(10)  .9074(7) 1.1976(11)  .082(3) Uani d P  .40 . 1 O
    H22A  .445(8) 1.004(13) 1.271(17)  .102 Uiso d P  .40 G 1 H
    O22Ab  .3709(14)  .9002(16) 1.130(4)  .174(17) Uani d P  .35 . 2 O
    O23Ab  .3320(6) 1.0690(6)  .8931(7)  .065(2) Uani d P  .45 H 2 O
    H231B  .338(11) 1.038(13)  .829(14)  .081 Uiso d P  .45 I 2 H
    O23Aa  .3543(5)  .0929(7)  .8619(6)  .079(3) Uani d P  .55 J 1 O
    H232Aa  .366(11) 1.138(13)  .851(13)  .098 Uiso d P  .55 K 1 H
    O24A  .4720(3)  .7566(3)  .0652(4)  .0319(5) Uani d P  .70 . . O
    H241  .447(5)  .773(4)  .064(6)  .040 Uiso d P  .70 . . H
    H242  .487(7)  .745(7)  .018(9)  .07(3) Uiso d P  .70 . . H
    O26Aa  .5717(3)  .9769(3) 1.0142(4)  .0311(6) Uani d P  .67 L 1 O
    H26A  .647(6)  .962(6) 1.066(7)  .08(3) Uiso d P  .67 M 1 H
    O26Ab  .5367(11) 1.0035(14) 1.0063(11)  .111(7) Uani d P  .36 N 2 O
    O32Aa  .297(4)  .991(4)  .956(5)  .26(2) Uiso d P  .32 O 1 O
    O32Ab  .3958(16) 1.0019(13) 1.0081(15)  .198(18) Uani d P  .35 P 2 O
    O61Aa  .0400(2)  .8434(3)  .2352(3)  .0231(3) Uani d . 1 Q 1 O
    H611a  .009(4)  .803(4)  .243(4)  .055(14) Uiso d . 1 R 1 H
    H612a  .059(9)  -.138(9)  .259(6)  .26(7) Uiso d . 1 S 1 H
    O61Ab  .9736(3)  -.0027(4)  .4863(6)  .0488(13) Uani d P  .60 T 2 O
    H611b 1.009(7)  -.027(7)  .447(8)  .061 Uiso d P  .60 U 2 H
    H612b  .937(8)  .035(8)  .482(9)  .061 Uiso d P  .60 V 2 H
    O63Aa  .0544(3)  -.4711(4)  .8250(5)  .0363(8) Uani d P  .64 W 1 O
    H631a  -.006(5)  -.478(6)  .757(6)  .045 Uiso d P  .64 X 1 H
    H632b  .047(3)  -.457(2)  .877(4)  .002(8) Uiso d P  .64 Y 1 H
    O63Ab  .025(4)  -.478(3)  .828(3)  .27(3) Uani d P  .33 Z 2 O
    O64Aa  .0678(4)  .7014(5)  .9531(4)  .0515(11) Uani d P  .64 A 1 O
    H64A  .112(6)  .674(5)  .987(7)  .07(3) Uiso d P  .64 B 1 H
    O64Ab  .1199(13)  .7315(12)  .9618(13)  .092(4) Uani d P  .36 C 2 O
    O65A  .1805(3)  -.0069(4)  .7329(4)  .0388(7) Uani d P  .82 . . O
    H651a  .194(4)  .011(6)  .727(7)  .048 Uiso d P  .82 . . H
    H652a  .126(4)  -.052(3)  .692(5)  .048 Uiso d P  .82 . . H
    O66Aa  .2041(5)  .8099(5)  .9464(6)  .0408(13) Uani d P  .38 D 1 O
    O66Ac  .2797(18)  .8162(14)  .9920(18)  .099(7) Uani d P  .26 . 3 O
    O66Ae 1.0567(6)  .7993(8)  .6757(9)  .074(2) Uani d P  .44 E 5 O
    O66Ab  .0602(9)  .6138(8)  .4131(9)  .058(3) Uani d P  .54 F 2 O
    H66A  .048(13)  .600(16)  .391(14)  .073 Uiso d P  .54 G 2 H
    O66Ad  .0729(19)  .579(3)  .422(2)  .23(2) Uani d P  .41 F 4 O
    O66Af  .0030(19)  .684(3)  .581(2)  .184(14) Uani d P  .37 . 6 O
    O66Ag  .933(2)  .519(4)  .525(2)  .165(19) Uani d P  .25 H 7 O
    O67A  .0605(2)  .0895(3)  .6929(3)  .0343(5) Uani d P  .95 . . O
    H672o  .098(3)  .075(3)  .704(4)  .042(13) Uiso d P  .95 . . H
    O21Ba  .5143(3)  .2407(3)  .9525(4)  .0290(5) Uani d P  .74 I 1 O
    H21B  .506(4)  .288(4)  .988(5)  .027(12) Uiso d P  .74 J 1 H
    O21Bb  .4877(5)  .2671(6)  .9348(6)  .0255(12) Uani d P  .26 K 2 O
    O22B  .5637(18)  .7700(11)  .1061(14)  .146(9) Uani d P  .41 . . O
    O23Bb  .5785(4)  .0684(5)  -.1922(5)  .0321(11) Uani d P  .35 L 2 O
    O23Ba  .6437(3)  .1033(3)  -.0497(4)  .0336(6) Uani d P  .65 M 1 O
    H231A  .645(5)  .060(5)  -.010(6)  .042 Uiso d P  .65 N 1 H
    H232Ab  .667(5)  .100(5)  -.085(6)  .042 Uiso d P  .65 O 1 H
    O24Bb  .5340(4)  .9446(4)  .2673(4)  .0348(9) Uani d P  .53 P 2 O
    O24Ba  .5591(12)  .9442(16)  .2530(16)  .167(10) Uani d P  .47 Q 1 O
    O26B  .4373(3) 1.0171(3) 1.0351(5)  .0411(8) Uani d P  .67 . . O
    O61B  .0105(3)  .3979(3)  .1367(4)  .0368(5) Uani d P  .86 . . O
    H611c  .025(2)  .390(4)  .187(5)  .051(17) Uiso d P  .86 . . H
    H612c  -.012(3)  .349(3)  .110(4)  .030(11) Uiso d P  .86 . . H
    O64Ba  .9679(2)  .6902(3)  .2707(3)  .0293(4) Uani d . 1 R 1 O
    H641a  .996(3)  .668(3)  .315(4)  .041(12) Uiso d . 1 S 1 H
    H642a  .951(4)  .645(5)  .227(5)  .061(16) Uiso d . 1 T 1 H
    O64Bb  .9388(13)  -.0413(17)  .410(2)  .26(3) Uani d P  .37 T 2 O
    O65B  .8067(3)  .2246(3)  .1013(4)  .0400(8) Uani d P  .86 . . O
    H651o  .802(3)  .249(4)  .097(4)  .019(13) Uiso d P  .86 . . H
    O66Ba  .9510(7)  .4758(8)  .6108(7)  .104(3) Uani d P  .58 U 1 O
    O66Bb  .9258(5)  .2319(7)  .3047(7)  .060(2) Uani d P  .59 V 2 O
    O67B  .9156(2)  .2092(3)  .0215(3)  .0313(4) Uani d . 1 . . O
    H671b  .907(4)  .209(5)  -.041(6)  .08(2) Uiso d . 1 . . H
    H672b  .939(6)  .169(7)  .044(7)  .10(3) Uiso d . 1 . . H
    OW1a  .6264(3)  .8980(4)  .1636(4)  .0331(8) Uani d P  .51 W 1 O
    H11  .662(6)  .902(7)  .167(7)  .041 Uiso d P  .51 X 1 H
    H12  .635(6)  .814(8)  .138(8)  .041 Uiso d P  .51 Y 1 H
    OW1b  .5883(19)  .9520(11)  .1693(17)  .139(10) Uani d P  .27 Z 2 O
    OW2  .3736(6)  .8717(6)  .0870(9)  .0460(18) Uani d P  .38 . . O
    OW3b  .990(7)  .003(8)  .526(3)  .39(7) Uiso d P  .28 T 2 O
    OW3c  .927(2)  .078(2)  .546(2)  .164(12) Uani d P  .32 A 3 O
    OW4  .9607(8)  .5987(9)  .5186(9)  .078(3) Uani d P  .42 . . O
    OW5a 1.1008(7)  .8709(13)  .7952(14)  .118(6) Uani d P  .49 B 1 O
    OW5b 1.1368(19)  .925(5)  .878(5)  .47(7) Uani d P  .31 C 2 O
    OW5c 1.113(6)  .831(6)  .783(6)  .40(6) Uani d P  .30 D 3 O
    OW6  .6509(5)  .1459(6)  .0099(6)  .0652(17) Uani d P  .50 . . O
    OW7  .0677(18)  .458(2)  .407(5)  .29(3) Uani d P  .32 . . O
    OW8  .0360(16)  .6254(14)  .419(2)  .094(10) Uani d P  .32 . . O
    OW31 1.0586(4)  .2362(4)  .2706(5)  .0593(14) Uani d P  .59 E 1 O
    CE31 1.0085(8)  .2906(16)  .3151(13)  .087(6) Uani d P  .41 V 2 C
    OE31  .9346(13)  .2761(13)  .3150(16)  .097(6) Uani d P  .41 V 2 O
    CE32 1.0758(8)  .3373(17)  .4217(15)  .097(7) Uani d P  .41 V 2 C
    OE11a  .7945(3)  -.0816(4)  .2592(5)  .0351(9) Uani d P  .45 F 1 O
    CE11a  .8521(4)  -.0211(6)  .2377(7)  .0341(15) Uani d P  .45 F 1 C
    HE11  .851(7)  -.070(8)  .226(8)  .043 Uiso d P  .45 G 1 H
    CE12a  .8023(7)  .0279(7)  .1715(8)  .0350(15) Uani d P  .45 F 1 C
    H121  .794(8)  .084(9)  .232(9)  .044 Uiso d P  .45 H 1 H
    H122  .861(7)  .063(8)  .173(9)  .044 Uiso d P  .45 I 1 H
    OE11b  .8775(6)  .0554(6)  .3253(8)  .047(2) Uani d P  .30 J 2 O
    CE11b  .8173(15)  -.0215(9)  .2399(15)  .065(5) Uani d P  .30 J 2 C
    CE12b  .7660(15)  .0133(13)  .1604(17)  .057(4) Uani d P  .30 J 2 C
    O1a  .2050  .3537  .3693  .152 Uiso d PD  .50 K 1 O
    H1a  .2214  .3377  .3370  .190 Uiso d P  .50 L 1 H
    O2a  .1773  .4519  .2799  .138 Uani d PD  .50 K 1 O
    C1a  .2300  .4172  .3322  .102 Uiso d PD  .50 K 1 C
    C2a  .3146  .4663  .3525  .120 Uiso d PD  .50 K 1 C
    H21a  .3281  .5296  .3943  .150 Uiso calc PR  .50 K 1 H
    H22a  .3134  .4690  .2890  .150 Uiso calc PR  .50 K 1 H
    C3a  .3882  .4252  .4053  .284 Uiso d PD  .50 K 1 C
    H31a  .4346  .4730  .4627  .355 Uiso calc PR  .50 K 1 H
    H32a  .3690  .3758  .4277  .355 Uiso calc PR  .50 K 1 H
    C4a  .4148  .3875  .3218  .328 Uiso d PD  .50 K 1 C
    H41a  .3703  .3332  .2713  .410 Uiso calc PR  .50 K 1 H
    H42a  .4196  .4342  .2895  .410 Uiso calc PR  .50 K 1 H
    C5a  .4893  .3637  .3537  .225 Uiso d PD  .50 K 1 C
    H51a  .5081  .3555  .3017  .282 Uiso calc PR  .50 K 1 H
    H52a  .4824  .3067  .3702  .282 Uiso calc PR  .50 K 1 H
    C6a  .5499  .4425  .4441  .220 Uiso d PD  .50 K 1 C
    H61a  .5240  .4916  .4525  .276 Uiso calc PR  .50 K 1 H
    H62a  .5980  .4667  .4342  .276 Uiso calc PR  .50 K 1 H
    C7a  .5812  .4133  .5453  .280 Uiso d PD  .50 K 1 C
    H71a  .5441  .4215  .5761  .350 Uiso calc PR  .50 K 1 H
    H72a  .5793  .3483  .5283  .350 Uiso calc PR  .50 K 1 H
    C8a  .6734  .4742  .6224  .295 Uiso d PD  .50 K 1 C
    H81a  .7037  .4357  .6556  .369 Uiso calc PR  .50 K 1 H
    H82a  .6716  .5228  .6734  .369 Uiso calc PR  .50 K 1 H
    C9a  .7229  .5206  .5686  .251 Uiso d PD  .50 K 1 C
    H91a  .7001  .5689  .5475  .314 Uiso calc PR  .50 K 1 H
    H92a  .7162  .4741  .5095  .314 Uiso calc PR  .50 K 1 H
    C10a  .8223  .5647  .6478  .311 Uiso d PD  .50 K 1 C
    H101a  .8367  .5357  .7001  .389 Uiso calc PR  .50 K 1 H
    H102a  .8563  .5544  .6131  .389 Uiso calc PR  .50 K 1 H
    C11a  .8382  .6701  .6944  .180 Uiso d PD  .50 K 1 C
    H111a  .7994  .6917  .6456  .225 Uiso calc PR  .50 K 1 H
    H112a  .8270  .6803  .7525  .225 Uiso calc PR  .50 K 1 H
    C12a  .9276  .7270  .7268  .162 Uiso d PD  .50 K 1 C
    O3a  .9816  .7704  .8056  .268 Uani d PD  .50 K 1 O
    H3a 1.0222  .7953  .7995  .335 Uiso calc PR  .50 K 1 H
    O4a  .9707  .7420  .6776  .205 Uani d PD  .50 K 1 O
    O1b  .1715  .5431  .3717  .207 Uani d PD  .50 M 2 O
    O2b  .1683  .4161  .2666  .120 Uiso d PD  .50 M 2 O
    H2b  .1408  .3737  .2752  .149 Uiso calc PR  .50 M 2 H
    C1b  .2026  .4863  .3462  .163 Uiso d PD  .50 M 2 C
    C2b  .2932  .4837  .3994  .305 Uiso d PD  .50 M 2 C
    H21b  .2938  .4197  .3901  .381 Uiso calc PR  .50 M 2 H
    H22b  .3253  .5102  .3688  .381 Uiso calc PR  .50 M 2 H
    C3b  .3314  .5331  .5036  .222 Uiso d PD  .50 M 2 C
    H31b  .2882  .5320  .5260  .278 Uiso calc PR  .50 M 2 H
    H32b  .3568  .5973  .5135  .278 Uiso calc PR  .50 M 2 H
    C4b  .3972  .4974  .5693  .241 Uiso d PD  .50 M 2 C
    H41b  .3965  .4378  .5310  .301 Uiso calc PR  .50 M 2 H
    H42b  .3869  .4899  .6253  .301 Uiso calc PR  .50 M 2 H
    C5b  .4838  .5708  .6086  .253 Uiso d PD  .50 M 2 C
    H51b  .4908  .6267  .6589  .316 Uiso calc PR  .50 M 2 H
    H52b  .4918  .5867  .5543  .316 Uiso calc PR  .50 M 2 H
    C6b  .5446  .5121  .6565  .238 Uiso d PD  .50 M 2 C
    H61b  .5237  .4479  .6141  .298 Uiso calc PR  .50 M 2 H
    H62b  .5503  .5145  .7231  .298 Uiso calc PR  .50 M 2 H
    C7b  .6337  .5635  .6619  .299 Uiso d PD  .50 M 2 C
    H71b  .6410  .6297  .6806  .373 Uiso calc PR  .50 M 2 H
    H72b  .6783  .5525  .7155  .373 Uiso calc PR  .50 M 2 H
    C8b  .6445  .5341  .5654  .269 Uiso d PD  .50 M 2 C
    H81b  .6623  .5868  .5464  .336 Uiso calc PR  .50 M 2 H
    H82b  .5941  .4902  .5095  .336 Uiso calc PR  .50 M 2 H
    C9b  .7187  .4861  .6080  .263 Uiso d PD  .50 M 2 C
    H91b  .7023  .4418  .6379  .329 Uiso calc PR  .50 M 2 H
    H92b  .7275  .4528  .5527  .329 Uiso calc PR  .50 M 2 H
    C10b  .8054  .5645  .6917  .186 Uiso d PD  .50 M 2 C
    H101b  .8485  .5360  .7215  .232 Uiso calc PR  .50 M 2 H
    H102b  .7966  .6023  .7446  .232 Uiso calc PR  .50 M 2 H
    C11b  .8313  .6267  .6292  .132 Uiso d PD  .50 M 2 C
    H111b  .8500  .5919  .5849  .165 Uiso calc PR  .50 M 2 H
    H112b  .7841  .6452  .5890  .165 Uiso calc PR  .50 M 2 H
    C12b  .9021  .7114  .7081  .231 Uiso d PD  .50 M 2 C
    O3b  .9301  .7714  .6847  .232 Uani d PD  .50 M 2 O
    H3b  .9681  .7601  .6723  .290 Uiso calc PR  .50 M 2 H
    O4b  .9287  .7150  .8017  .111 Uani d PD  .50 M 2 O
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    CA11 OA51 . 1.412(2) ?
    CA11 OA47 . 1.415(2) ?
    CA11 CA21 . 1.529(3) ?
    CA21 OA21 . 1.420(2) ?
    CA21 CA31 . 1.509(3) ?
    CA31 OA31 . 1.422(3) ?
    CA31 CA41 . 1.524(3) ?
    CA41 OA41 . 1.430(3) ?
    CA41 CA51 . 1.538(3) ?
    OA41 CA12 . 1.421(3) ?
    CA51 OA51 . 1.432(3) ?
    CA51 CA61 . 1.516(3) ?
    CA61 OA61 . 1.437(3) ?
    CA12 OA52 . 1.411(2) ?
    CA12 CA22 . 1.529(3) ?
    CA22 OA22 . 1.421(3) ?
    CA22 CA32 . 1.524(3) ?
    CA32 OA32 . 1.428(3) ?
    CA32 CA42 . 1.524(3) ?
    CA42 OA42 . 1.431(2) ?
    CA42 CA52 . 1.530(3) ?
    OA42 CA13 . 1.416(3) ?
    CA52 OA52 . 1.436(2) ?
    CA52 CA62 . 1.518(3) ?
    CA62 OA62 . 1.425(3) ?
    CA13 OA53 . 1.407(2) ?
    CA13 CA23 . 1.530(3) ?
    CA23 OA23 . 1.420(2) ?
    CA23 CA33 . 1.527(3) ?
    CA33 OA33 . 1.421(2) ?
    CA33 CA43 . 1.525(3) ?
    CA43 OA43 . 1.436(2) ?
    CA43 CA53 . 1.534(3) ?
    OA43 CA14 . 1.423(2) ?
    CA53 OA53 . 1.445(2) ?
    CA53 CA63 . 1.523(3) ?
    CA63 OA63 . 1.424(3) ?
    CA14 OA54 . 1.407(2) ?
    CA14 CA24 . 1.529(3) ?
    CA24 OA24 . 1.420(2) ?
    CA24 CA34 . 1.525(3) ?
    CA34 OA34 . 1.430(2) ?
    CA34 CA44 . 1.519(3) ?
    CA44 OA44 . 1.424(2) ?
    CA44 CA54 . 1.529(3) ?
    OA44 CA15 . 1.418(2) ?
    CA54 OA54 . 1.439(3) ?
    CA54 CA64 . 1.513(3) ?
    CA64 OA64 . 1.430(3) ?
    CA15 OA55 . 1.413(2) ?
    CA15 CA25 . 1.527(3) ?
    CA25 OA25 . 1.421(2) ?
    CA25 CA35 . 1.520(3) ?
    CA35 OA35 . 1.430(3) ?
    CA35 CA45 . 1.525(3) ?
    CA45 OA45 . 1.433(2) ?
    CA45 CA55 . 1.532(3) ?
    OA45 CA16 . 1.412(3) ?
    CA55 OA55 . 1.439(2) ?
    CA55 CA65 . 1.522(3) ?
    CA65 OA65 . 1.432(2) ?
    CA16 OA56 . 1.412(3) ?
    CA16 CA26 . 1.534(3) ?
    CA26 OA26 . 1.419(2) ?
    CA26 CA36 . 1.521(3) ?
    CA36 OA36 . 1.428(3) ?
    CA36 CA46 . 1.520(3) ?
    CA46 OA46 . 1.422(2) ?
    CA46 CA56 . 1.538(3) ?
    OA46 CA17 . 1.420(2) ?
    CA56 OA56 . 1.440(3) ?
    CA56 CA66 . 1.514(3) ?
    CA66 OA66 . 1.473(6) ?
    CA66 OA66 . 1.533(6) ?
    CA17 OA57 . 1.412(2) ?
    CA17 CA27 . 1.526(3) ?
    CA27 OA27 . 1.422(2) ?
    CA27 CA37 . 1.521(3) ?
    CA37 OA37 . 1.426(2) ?
    CA37 CA47 . 1.527(3) ?
    CA47 OA47 . 1.431(3) ?
    CA47 CA57 . 1.531(3) ?
    CA57 OA57 . 1.441(3) ?
    CA57 CA67 . 1.522(3) ?
    CA67 OA67 . 1.425(3) ?
    CB11 OB51 . 1.411(2) ?
    CB11 OB47 . 1.412(3) ?
    CB11 CB21 . 1.529(3) ?
    CB21 OB21 . 1.421(2) ?
    CB21 CB31 . 1.519(3) ?
    CB31 OB31 . 1.419(2) ?
    CB31 CB41 . 1.524(3) ?
    CB41 OB41 . 1.430(2) ?
    CB41 CB51 . 1.535(3) ?
    OB41 CB12 . 1.418(3) ?
    CB51 OB51 . 1.444(2) ?
    CB51 CB61 . 1.516(3) ?
    CB61 OB61 . 1.432(3) ?
    CB12 OB52 . 1.406(2) ?
    CB12 CB22 . 1.535(3) ?
    CB22 OB22 . 1.419(2) ?
    CB22 CB32 . 1.524(3) ?
    CB32 OB32 . 1.427(2) ?
    CB32 CB42 . 1.522(3) ?
    CB42 OB42 . 1.427(2) ?
    CB42 CB52 . 1.529(3) ?
    OB42 CB13 . 1.418(2) ?
    CB52 OB52 . 1.438(2) ?
    CB52 CB62 . 1.521(3) ?
    CB62 OB62 . 1.424(3) ?
    CB13 OB53 . 1.412(2) ?
    CB13 CB23 . 1.527(3) ?
    CB23 OB23 . 1.419(2) ?
    CB23 CB33 . 1.520(3) ?
    CB33 OB33 . 1.422(2) ?
    CB33 CB43 . 1.525(3) ?
    CB43 OB43 . 1.432(2) ?
    CB43 CB53 . 1.538(3) ?
    OB43 CB14 . 1.417(3) ?
    CB53 OB53 . 1.440(2) ?
    CB53 CB63 . 1.515(3) ?
    CB63 OB63 . 1.427(2) ?
    CB14 OB54 . 1.412(2) ?
    CB14 CB24 . 1.530(3) ?
    CB24 OB24 . 1.416(2) ?
    CB24 CB34 . 1.523(3) ?
    CB34 OB34 . 1.424(2) ?
    CB34 CB44 . 1.518(3) ?
    CB44 OB44 . 1.428(2) ?
    CB44 CB54 . 1.525(3) ?
    OB44 CB15 . 1.417(2) ?
    CB54 OB54 . 1.442(3) ?
    CB54 CB64 . 1.524(3) ?
    CB64 OB64 . 1.418(5) ?
    CB15 OB55 . 1.415(2) ?
    CB15 CB25 . 1.525(3) ?
    CB25 OB25 . 1.423(2) ?
    CB25 CB35 . 1.519(3) ?
    CB35 OB35 . 1.430(2) ?
    CB35 CB45 . 1.522(3) ?
    CB45 OB45 . 1.431(2) ?
    CB45 CB55 . 1.532(3) ?
    OB45 CB16 . 1.414(2) ?
    CB55 OB55 . 1.439(2) ?
    CB55 CB65 . 1.520(3) ?
    CB65 OB65 . 1.425(3) ?
    CB16 OB56 . 1.409(3) ?
    CB16 CB26 . 1.539(3) ?
    CB26 OB26 . 1.423(3) ?
    CB26 CB36 . 1.515(3) ?
    CB36 OB36 . 1.435(3) ?
    CB36 CB46 . 1.529(3) ?
    CB46 OB46 . 1.413(3) ?
    CB46 CB56 . 1.543(3) ?
    OB46 CB17 . 1.417(2) ?
    CB56 OB56 . 1.434(3) ?
    CB56 CB66 . 1.521(4) ?
    CB66 OB66 . 1.420(4) ?
    CB17 OB57 . 1.414(2) ?
    CB17 CB27 . 1.523(3) ?
    CB27 OB27 . 1.425(2) ?
    CB27 CB37 . 1.519(3) ?
    CB37 OB37 . 1.427(3) ?
    CB37 CB47 . 1.529(3) ?
    CB47 OB47 . 1.431(2) ?
    CB47 CB57 . 1.536(3) ?
    CB57 OB57 . 1.439(3) ?
    CB57 CB67 . 1.521(3) ?
    CB67 OB67 . 1.426(3) ?
    O22A OW2 1_556 1.471(19) ?
    O22A OW2 1_556  .73(4) ?
    O24A O22B . 1.49(3) ?
    O32A O26B .  .67(2) ?
    O61A OW3 .  .53(6) ?
    O61A O64B . 1.04(3) ?
    O66A OW2 1_556 1.66(3) ?
    O66A OW8 .  .53(3) ?
    O66A OW8 . 1.05(6) ?
    O66A OW7 . 1.83(5) ?
    O66A OW4 1_455 1.33(4) ?
    O66A OW4 . 1.29(5) ?
    O23B OW6 .  .942(8) ?
    O64B OW3 . 1.55(4) ?
    O66B OE31 .  .643(19) ?
    O66B CE31 . 1.544(14) ?
    OW2 O22A 1_554  .73(4) ?
    OW2 O22A 1_554 1.471(19) ?
    OW2 O66A 1_554 1.66(3) ?
    OW4 O66A 1_655 1.33(4) ?
    CE31 OE31 . 1.32(2) ?
    CE31 CE32 . 1.51(3) ?
    OE11 CE11 . 1.465(8) ?
    CE11 CE12 . 1.506(12) ?
    OE11 CE11 . 1.432(18) ?
    CE11 CE12 . 1.48(2) ?
    O1 C1 . 1.3347 ?
    O2 C1 . 1.2680 ?
    C1 C2 . 1.4670 ?
    C2 C3 . 1.5852 ?
    C3 C4 . 1.5633 ?
    C4 C5 . 1.3918 ?
    C5 C6 . 1.4835 ?
    C6 C7 . 1.6181 ?
    C7 C8 . 1.5773 ?
    C8 C9 . 1.6168 ?
    C9 C10 . 1.6361 ?
    C10 C11 . 1.5516 ?
    C11 C12 . 1.5306 ?
    C12 O3 . 1.1600 ?
    C12 O4 . 1.3052 ?
    O1 C1 . 1.1968 ?
    O2 C1 . 1.2759 ?
    C1 C2 . 1.5344 ?
    C2 C3 . 1.4162 ?
    C3 C4 . 1.5049 ?
    C4 C5 . 1.5702 ?
    C5 C6 . 1.6058 ?
    C6 C7 . 1.6363 ?
    C7 C8 . 1.5398 ?
    C8 C9 . 1.6311 ?
    C9 C10 . 1.6290 ?
    C10 C11 . 1.6309 ?
    C11 C12 . 1.5233 ?
    C12 O3 . 1.1721 ?
    C12 O4 . 1.2989 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    OA51 CA11 OA47 . . 111.04(16) ?
    OA51 CA11 CA21 . . 110.22(17) ?
    OA47 CA11 CA21 . . 108.52(16) ?
    OA21 CA21 CA31 . . 110.50(17) ?
    OA21 CA21 CA11 . . 109.76(17) ?
    CA31 CA21 CA11 . . 110.05(16) ?
    OA31 CA31 CA21 . . 111.84(16) ?
    OA31 CA31 CA41 . . 108.12(17) ?
    CA21 CA31 CA41 . . 108.14(16) ?
    OA41 CA41 CA31 . . 108.02(16) ?
    OA41 CA41 CA51 . . 109.51(16) ?
    CA31 CA41 CA51 . . 109.54(17) ?
    CA12 OA41 CA41 . . 118.49(15) ?
    OA51 CA51 CA61 . . 104.90(18) ?
    OA51 CA51 CA41 . . 111.35(16) ?
    CA61 CA51 CA41 . . 112.51(17) ?
    CA11 OA51 CA51 . . 115.51(16) ?
    OA61 CA61 CA51 . . 109.93(18) ?
    OA52 CA12 OA41 . . 110.90(16) ?
    OA52 CA12 CA22 . . 109.64(18) ?
    OA41 CA12 CA22 . . 108.74(16) ?
    OA22 CA22 CA32 . . 111.95(17) ?
    OA22 CA22 CA12 . . 111.92(19) ?
    CA32 CA22 CA12 . . 109.02(16) ?
    OA32 CA32 CA42 . . 108.42(18) ?
    OA32 CA32 CA22 . . 111.07(17) ?
    CA42 CA32 CA22 . . 109.48(16) ?
    OA42 CA42 CA32 . . 107.45(15) ?
    OA42 CA42 CA52 . . 108.74(16) ?
    CA32 CA42 CA52 . . 110.30(17) ?
    CA13 OA42 CA42 . . 119.23(16) ?
    OA52 CA52 CA62 . . 106.00(15) ?
    OA52 CA52 CA42 . . 111.26(16) ?
    CA62 CA52 CA42 . . 111.39(17) ?
    CA12 OA52 CA52 . . 114.01(14) ?
    OA62 CA62 CA52 . . 110.49(18) ?
    OA53 CA13 OA42 . . 111.83(17) ?
    OA53 CA13 CA23 . . 110.52(15) ?
    OA42 CA13 CA23 . . 106.87(15) ?
    OA23 CA23 CA33 . . 112.51(16) ?
    OA23 CA23 CA13 . . 111.03(16) ?
    CA33 CA23 CA13 . . 108.41(16) ?
    OA33 CA33 CA43 . . 109.62(15) ?
    OA33 CA33 CA23 . . 109.34(16) ?
    CA43 CA33 CA23 . . 108.01(15) ?
    OA43 CA43 CA33 . . 107.12(15) ?
    OA43 CA43 CA53 . . 109.65(16) ?
    CA33 CA43 CA53 . . 111.10(15) ?
    CA14 OA43 CA43 . . 117.03(16) ?
    OA53 CA53 CA63 . . 105.62(16) ?
    OA53 CA53 CA43 . . 110.69(16) ?
    CA63 CA53 CA43 . . 112.32(15) ?
    CA13 OA53 CA53 . . 115.10(15) ?
    OA63 CA63 CA53 . . 110.89(16) ?
    OA54 CA14 OA43 . . 110.87(16) ?
    OA54 CA14 CA24 . . 110.64(15) ?
    OA43 CA14 CA24 . . 108.74(15) ?
    OA24 CA24 CA34 . . 111.55(16) ?
    OA24 CA24 CA14 . . 109.68(15) ?
    CA34 CA24 CA14 . . 110.73(16) ?
    OA34 CA34 CA44 . . 108.66(15) ?
    OA34 CA34 CA24 . . 110.95(17) ?
    CA44 CA34 CA24 . . 108.47(15) ?
    OA44 CA44 CA34 . . 109.10(14) ?
    OA44 CA44 CA54 . . 109.97(16) ?
    CA34 CA44 CA54 . . 109.96(15) ?
    CA15 OA44 CA44 . . 117.60(14) ?
    OA54 CA54 CA64 . . 106.56(16) ?
    OA54 CA54 CA44 . . 110.18(16) ?
    CA64 CA54 CA44 . . 112.20(16) ?
    CA14 OA54 CA54 . . 114.50(14) ?
    OA64 CA64 CA54 . . 110.90(19) ?
    OA55 CA15 OA44 . . 112.06(14) ?
    OA55 CA15 CA25 . . 110.20(16) ?
    OA44 CA15 CA25 . . 107.68(14) ?
    OA25 CA25 CA35 . . 112.07(14) ?
    OA25 CA25 CA15 . . 111.15(16) ?
    CA35 CA25 CA15 . . 108.87(14) ?
    OA35 CA35 CA25 . . 109.87(15) ?
    OA35 CA35 CA45 . . 108.70(17) ?
    CA25 CA35 CA45 . . 109.14(14) ?
    OA45 CA45 CA35 . . 106.79(14) ?
    OA45 CA45 CA55 . . 108.97(14) ?
    CA35 CA45 CA55 . . 112.57(16) ?
    CA16 OA45 CA45 . . 118.59(14) ?
    OA55 CA55 CA65 . . 106.22(14) ?
    OA55 CA55 CA45 . . 111.60(14) ?
    CA65 CA55 CA45 . . 112.10(16) ?
    CA15 OA55 CA55 . . 114.33(13) ?
    OA65 CA65 CA55 . . 111.69(15) ?
    OA56 CA16 OA45 . . 110.48(18) ?
    OA56 CA16 CA26 . . 110.38(17) ?
    OA45 CA16 CA26 . . 107.86(16) ?
    OA26 CA26 CA36 . . 110.69(17) ?
    OA26 CA26 CA16 . . 110.58(16) ?
    CA36 CA26 CA16 . . 109.86(16) ?
    OA36 CA36 CA46 . . 109.25(16) ?
    OA36 CA36 CA26 . . 110.65(17) ?
    CA46 CA36 CA26 . . 108.94(17) ?
    OA46 CA46 CA36 . . 108.55(17) ?
    OA46 CA46 CA56 . . 109.72(17) ?
    CA36 CA46 CA56 . . 110.21(16) ?
    CA17 OA46 CA46 . . 117.59(16) ?
    OA56 CA56 CA66 . . 107.3(2) ?
    OA56 CA56 CA46 . . 109.47(18) ?
    CA66 CA56 CA46 . . 112.09(19) ?
    CA16 OA56 CA56 . . 113.76(16) ?
    OA66 CA66 CA56 . . 109.6(3) ?
    OA66 CA66 OA66 . . 125.9(4) ?
    CA56 CA66 OA66 . . 109.6(3) ?
    OA57 CA17 OA46 . . 111.52(16) ?
    OA57 CA17 CA27 . . 110.57(14) ?
    OA46 CA17 CA27 . . 107.82(15) ?
    OA27 CA27 CA37 . . 112.13(16) ?
    OA27 CA27 CA17 . . 111.55(15) ?
    CA37 CA27 CA17 . . 109.12(16) ?
    OA37 CA37 CA27 . . 108.79(16) ?
    OA37 CA37 CA47 . . 110.84(15) ?
    CA27 CA37 CA47 . . 108.23(16) ?
    OA47 CA47 CA37 . . 107.63(16) ?
    OA47 CA47 CA57 . . 109.17(16) ?
    CA37 CA47 CA57 . . 111.77(15) ?
    CA11 OA47 CA47 . . 117.52(16) ?
    OA57 CA57 CA67 . . 106.26(17) ?
    OA57 CA57 CA47 . . 110.96(16) ?
    CA67 CA57 CA47 . . 112.28(15) ?
    CA17 OA57 CA57 . . 114.21(15) ?
    OA67 CA67 CA57 . . 111.64(17) ?
    OB51 CB11 OB47 . . 110.92(17) ?
    OB51 CB11 CB21 . . 110.28(17) ?
    OB47 CB11 CB21 . . 108.17(15) ?
    OB21 CB21 CB31 . . 110.68(17) ?
    OB21 CB21 CB11 . . 108.86(17) ?
    CB31 CB21 CB11 . . 109.65(16) ?
    OB31 CB31 CB21 . . 111.29(16) ?
    OB31 CB31 CB41 . . 108.03(16) ?
    CB21 CB31 CB41 . . 108.24(15) ?
    OB41 CB41 CB31 . . 107.97(15) ?
    OB41 CB41 CB51 . . 109.73(15) ?
    CB31 CB41 CB51 . . 110.10(16) ?
    CB12 OB41 CB41 . . 117.49(15) ?
    OB51 CB51 CB61 . . 105.22(15) ?
    OB51 CB51 CB41 . . 110.76(16) ?
    CB61 CB51 CB41 . . 112.60(17) ?
    CB11 OB51 CB51 . . 114.49(15) ?
    OB61 CB61 CB51 . . 111.02(16) ?
    OB52 CB12 OB41 . . 111.13(16) ?
    OB52 CB12 CB22 . . 110.79(15) ?
    OB41 CB12 CB22 . . 107.77(15) ?
    OB22 CB22 CB32 . . 112.38(16) ?
    OB22 CB22 CB12 . . 111.18(15) ?
    CB32 CB22 CB12 . . 109.84(16) ?
    OB32 CB32 CB42 . . 110.67(15) ?
    OB32 CB32 CB22 . . 109.23(17) ?
    CB42 CB32 CB22 . . 108.21(15) ?
    OB42 CB42 CB32 . . 108.07(14) ?
    OB42 CB42 CB52 . . 108.77(16) ?
    CB32 CB42 CB52 . . 110.73(15) ?
    CB13 OB42 CB42 . . 118.33(15) ?
    OB52 CB52 CB62 . . 106.49(16) ?
    OB52 CB52 CB42 . . 110.52(16) ?
    CB62 CB52 CB42 . . 111.02(16) ?
    CB12 OB52 CB52 . . 114.44(14) ?
    OB62 CB62 CB52 . . 110.38(19) ?
    OB53 CB13 OB42 . . 111.56(15) ?
    OB53 CB13 CB23 . . 110.21(15) ?
    OB42 CB13 CB23 . . 106.70(15) ?
    OB23 CB23 CB33 . . 110.65(17) ?
    OB23 CB23 CB13 . . 110.46(16) ?
    CB33 CB23 CB13 . . 108.55(16) ?
    OB33 CB33 CB23 . . 110.40(17) ?
    OB33 CB33 CB43 . . 109.11(16) ?
    CB23 CB33 CB43 . . 108.99(15) ?
    OB43 CB43 CB33 . . 107.52(15) ?
    OB43 CB43 CB53 . . 109.08(15) ?
    CB33 CB43 CB53 . . 110.87(16) ?
    CB14 OB43 CB43 . . 117.65(14) ?
    OB53 CB53 CB63 . . 106.50(15) ?
    OB53 CB53 CB43 . . 111.03(15) ?
    CB63 CB53 CB43 . . 112.48(16) ?
    CB13 OB53 CB53 . . 114.01(14) ?
    OB63 CB63 CB53 . . 109.94(15) ?
    OB54 CB14 OB43 . . 111.29(16) ?
    OB54 CB14 CB24 . . 110.43(16) ?
    OB43 CB14 CB24 . . 108.05(15) ?
    OB24 CB24 CB34 . . 111.90(16) ?
    OB24 CB24 CB14 . . 110.35(16) ?
    CB34 CB24 CB14 . . 109.85(15) ?
    OB34 CB34 CB44 . . 110.82(16) ?
    OB34 CB34 CB24 . . 108.88(16) ?
    CB44 CB34 CB24 . . 108.21(15) ?
    OB44 CB44 CB34 . . 108.08(15) ?
    OB44 CB44 CB54 . . 109.90(15) ?
    CB34 CB44 CB54 . . 110.60(16) ?
    CB15 OB44 CB44 . . 117.05(15) ?
    OB54 CB54 CB64 . . 106.83(18) ?
    OB54 CB54 CB44 . . 109.89(17) ?
    CB64 CB54 CB44 . . 112.0(2) ?
    CB14 OB54 CB54 . . 113.80(15) ?
    OB64 CB64 CB54 . . 111.0(2) ?
    OB55 CB15 OB44 . . 111.29(15) ?
    OB55 CB15 CB25 . . 110.50(14) ?
    OB44 CB15 CB25 . . 107.97(15) ?
    OB25 CB25 CB35 . . 110.77(15) ?
    OB25 CB25 CB15 . . 109.82(14) ?
    CB35 CB25 CB15 . . 109.03(15) ?
    OB35 CB35 CB25 . . 110.48(16) ?
    OB35 CB35 CB45 . . 108.51(15) ?
    CB25 CB35 CB45 . . 108.73(15) ?
    OB45 CB45 CB35 . . 107.03(15) ?
    OB45 CB45 CB55 . . 109.67(16) ?
    CB35 CB45 CB55 . . 111.85(14) ?
    CB16 OB45 CB45 . . 117.85(16) ?
    OB55 CB55 CB65 . . 105.80(16) ?
    OB55 CB55 CB45 . . 110.40(15) ?
    CB65 CB55 CB45 . . 112.27(16) ?
    CB15 OB55 CB55 . . 113.67(14) ?
    OB65 CB65 CB55 . . 111.69(17) ?
    OB56 CB16 OB45 . . 110.83(18) ?
    OB56 CB16 CB26 . . 110.26(18) ?
    OB45 CB16 CB26 . . 107.50(16) ?
    OB26 CB26 CB36 . . 112.24(18) ?
    OB26 CB26 CB16 . . 109.93(18) ?
    CB36 CB26 CB16 . . 109.82(17) ?
    OB36 CB36 CB26 . . 109.19(18) ?
    OB36 CB36 CB46 . . 111.53(17) ?
    CB26 CB36 CB46 . . 108.71(18) ?
    OB46 CB46 CB36 . . 108.05(17) ?
    OB46 CB46 CB56 . . 109.67(18) ?
    CB36 CB46 CB56 . . 109.81(17) ?
    CB46 OB46 CB17 . . 117.88(16) ?
    OB56 CB56 CB66 . . 106.6(2) ?
    OB56 CB56 CB46 . . 109.9(2) ?
    CB66 CB56 CB46 . . 111.0(2) ?
    CB16 OB56 CB56 . . 114.23(17) ?
    OB66 CB66 CB56 . . 111.1(3) ?
    OB57 CB17 OB46 . . 111.48(15) ?
    OB57 CB17 CB27 . . 110.59(18) ?
    OB46 CB17 CB27 . . 107.90(15) ?
    OB27 CB27 CB37 . . 110.62(15) ?
    OB27 CB27 CB17 . . 109.90(17) ?
    CB37 CB27 CB17 . . 109.15(15) ?
    OB37 CB37 CB27 . . 107.89(15) ?
    OB37 CB37 CB47 . . 111.50(18) ?
    CB27 CB37 CB47 . . 108.49(15) ?
    OB47 CB47 CB37 . . 107.05(14) ?
    OB47 CB47 CB57 . . 108.93(14) ?
    CB37 CB47 CB57 . . 111.51(17) ?
    CB11 OB47 CB47 . . 118.22(15) ?
    OB57 CB57 CB67 . . 106.97(15) ?
    OB57 CB57 CB47 . . 110.52(15) ?
    CB67 CB57 CB47 . . 112.58(18) ?
    CB17 OB57 CB57 . . 113.49(14) ?
    OB67 CB67 CB57 . . 112.09(16) ?
    OW3 O61A O64B . . 156(10) ?
    OW8 O66A OW7 . . 142(3) ?
    O61A O64B OW3 . . 8(5) ?
    OE31 O66B CE31 . . 58(2) ?
    O22A OW2 O22A 1_554 1_554 40(2) ?
    O22A OW2 O66A 1_554 1_554 112(3) ?
    O22A OW2 O66A 1_554 1_554 142.8(11) ?
    O61A OW3 O64B . . 16(9) ?
    O66A OW4 O66A . 1_655 137(2) ?
    O66A OW8 O66A . . 28(3) ?
    OE31 CE31 CE32 . . 109.2(17) ?
    OE31 CE31 O66B . . 24.4(8) ?
    CE32 CE31 O66B . . 115.1(11) ?
    O66B OE31 CE31 . . 98(2) ?
    OE11 CE11 CE12 . . 107.6(6) ?
    OE11 CE11 CE12 . . 109.5(12) ?
    O2 C1 O1 . . 119.5 ?
    O2 C1 C2 . . 109.8 ?
    O1 C1 C2 . . 130.2 ?
    C1 C2 C3 . . 117.4 ?
    C4 C3 C2 . . 104.4 ?
    C5 C4 C3 . . 116.2 ?
    C4 C5 C6 . . 105.0 ?
    C5 C6 C7 . . 112.4 ?
    C8 C7 C6 . . 110.5 ?
    C7 C8 C9 . . 112.4 ?
    C8 C9 C10 . . 109.4 ?
    C11 C10 C9 . . 107.5 ?
    C12 C11 C10 . . 113.0 ?
    O3 C12 O4 . . 95.3 ?
    O3 C12 C11 . . 131.4 ?
    O4 C12 C11 . . 133.2 ?
    O1 C1 O2 . . 127.5 ?
    O1 C1 C2 . . 127.8 ?
    O2 C1 C2 . . 104.7 ?
    C3 C2 C1 . . 112.1 ?
    C2 C3 C4 . . 115.4 ?
    C3 C4 C5 . . 107.0 ?
    C4 C5 C6 . . 99.1 ?
    C5 C6 C7 . . 103.5 ?
    C8 C7 C6 . . 116.7 ?
    C7 C8 C9 . . 97.5 ?
    C10 C9 C8 . . 110.4 ?
    C9 C10 C11 . . 104.6 ?
    C12 C11 C10 . . 105.8 ?
    O3 C12 O4 . . 121.7 ?
    O3 C12 C11 . . 120.8 ?
    O4 C12 C11 . . 117.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    OA51 CA11 CA21 OA21 . . . . 179.65(16) ?
    OA47 CA11 CA21 OA21 . . . . 57.9(2) ?
    OA51 CA11 CA21 CA31 . . . . 57.8(2) ?
    OA47 CA11 CA21 CA31 . . . . -64.0(2) ?
    OA21 CA21 CA31 OA31 . . . . 60.4(2) ?
    CA11 CA21 CA31 OA31 . . . . -178.22(14) ?
    OA21 CA21 CA31 CA41 . . . . 179.35(15) ?
    CA11 CA21 CA31 CA41 . . . . -59.28(19) ?
    OA31 CA31 CA41 OA41 . . . . -62.4(2) ?
    CA21 CA31 CA41 OA41 . . . . 176.36(14) ?
    OA31 CA31 CA41 CA51 . . . . 178.41(16) ?
    CA21 CA31 CA41 CA51 . . . . 57.1(2) ?
    CA31 CA41 OA41 CA12 . . . . 127.76(17) ?
    CA51 CA41 OA41 CA12 . . . . -113.00(18) ?
    OA41 CA41 CA51 OA51 . . . . -172.38(14) ?
    CA31 CA41 CA51 OA51 . . . . -54.1(2) ?
    OA41 CA41 CA51 CA61 . . . . 70.2(2) ?
    CA31 CA41 CA51 CA61 . . . . -171.53(17) ?
    OA47 CA11 OA51 CA51 . . . . 64.3(2) ?
    CA21 CA11 OA51 CA51 . . . . -55.9(2) ?
    CA61 CA51 OA51 CA11 . . . . 176.68(16) ?
    CA41 CA51 OA51 CA11 . . . . 54.7(2) ?
    OA51 CA51 CA61 OA61 . . . . -53.5(2) ?
    CA41 CA51 CA61 OA61 . . . . 67.7(3) ?
    CA41 OA41 CA12 OA52 . . . . 117.37(18) ?
    CA41 OA41 CA12 CA22 . . . . -122.00(17) ?
    OA52 CA12 CA22 OA22 . . . . -175.69(16) ?
    OA41 CA12 CA22 OA22 . . . . 62.9(2) ?
    OA52 CA12 CA22 CA32 . . . . 59.9(2) ?
    OA41 CA12 CA22 CA32 . . . . -61.5(2) ?
    OA22 CA22 CA32 OA32 . . . . 58.8(3) ?
    CA12 CA22 CA32 OA32 . . . . -176.80(17) ?
    OA22 CA22 CA32 CA42 . . . . 178.51(19) ?
    CA12 CA22 CA32 CA42 . . . . -57.1(2) ?
    OA32 CA32 CA42 OA42 . . . . -66.6(2) ?
    CA22 CA32 CA42 OA42 . . . . 172.11(18) ?
    OA32 CA32 CA42 CA52 . . . . 175.04(16) ?
    CA22 CA32 CA42 CA52 . . . . 53.7(2) ?
    CA32 CA42 OA42 CA13 . . . . 127.20(19) ?
    CA52 CA42 OA42 CA13 . . . . -113.42(19) ?
    OA42 CA42 CA52 OA52 . . . . -170.30(15) ?
    CA32 CA42 CA52 OA52 . . . . -52.7(2) ?
    OA42 CA42 CA52 CA62 . . . . 71.7(2) ?
    CA32 CA42 CA52 CA62 . . . . -170.74(16) ?
    OA41 CA12 OA52 CA52 . . . . 59.1(2) ?
    CA22 CA12 OA52 CA52 . . . . -61.0(2) ?
    CA62 CA52 OA52 CA12 . . . . 178.81(18) ?
    CA42 CA52 OA52 CA12 . . . . 57.6(2) ?
    OA52 CA52 CA62 OA62 . . . . 64.0(2) ?
    CA42 CA52 CA62 OA62 . . . . -174.87(15) ?
    CA42 OA42 CA13 OA53 . . . . 113.30(18) ?
    CA42 OA42 CA13 CA23 . . . . -125.63(17) ?
    OA53 CA13 CA23 OA23 . . . . -175.50(17) ?
    OA42 CA13 CA23 OA23 . . . . 62.6(2) ?
    OA53 CA13 CA23 CA33 . . . . 60.4(2) ?
    OA42 CA13 CA23 CA33 . . . . -61.47(19) ?
    OA23 CA23 CA33 OA33 . . . . 58.3(2) ?
    CA13 CA23 CA33 OA33 . . . . -178.49(15) ?
    OA23 CA23 CA33 CA43 . . . . 177.56(16) ?
    CA13 CA23 CA33 CA43 . . . . -59.3(2) ?
    OA33 CA33 CA43 OA43 . . . . -64.9(2) ?
    CA23 CA33 CA43 OA43 . . . . 176.03(15) ?
    OA33 CA33 CA43 CA53 . . . . 175.35(16) ?
    CA23 CA33 CA43 CA53 . . . . 56.3(2) ?
    CA33 CA43 OA43 CA14 . . . . 132.37(16) ?
    CA53 CA43 OA43 CA14 . . . . -106.97(18) ?
    OA43 CA43 CA53 OA53 . . . . -170.56(15) ?
    CA33 CA43 CA53 OA53 . . . . -52.3(2) ?
    OA43 CA43 CA53 CA63 . . . . 71.7(2) ?
    CA33 CA43 CA53 CA63 . . . . -170.12(17) ?
    OA42 CA13 OA53 CA53 . . . . 60.2(2) ?
    CA23 CA13 OA53 CA53 . . . . -58.7(2) ?
    CA63 CA53 OA53 CA13 . . . . 176.01(16) ?
    CA43 CA53 OA53 CA13 . . . . 54.2(2) ?
    OA53 CA53 CA63 OA63 . . . . -65.2(2) ?
    CA43 CA53 CA63 OA63 . . . . 55.6(2) ?
    CA43 OA43 CA14 OA54 . . . . 116.99(17) ?
    CA43 OA43 CA14 CA24 . . . . -121.16(17) ?
    OA54 CA14 CA24 OA24 . . . . 179.19(16) ?
    OA43 CA14 CA24 OA24 . . . . 57.2(2) ?
    OA54 CA14 CA24 CA34 . . . . 55.7(2) ?
    OA43 CA14 CA24 CA34 . . . . -66.33(19) ?
    OA24 CA24 CA34 OA34 . . . . 62.7(2) ?
    CA14 CA24 CA34 OA34 . . . . -174.84(15) ?
    OA24 CA24 CA34 CA44 . . . . -178.01(14) ?
    CA14 CA24 CA34 CA44 . . . . -55.56(19) ?
    OA34 CA34 CA44 OA44 . . . . -62.3(2) ?
    CA24 CA34 CA44 OA44 . . . . 176.95(14) ?
    OA34 CA34 CA44 CA54 . . . . 176.98(17) ?
    CA24 CA34 CA44 CA54 . . . . 56.3(2) ?
    CA34 CA44 OA44 CA15 . . . . 122.77(16) ?
    CA54 CA44 OA44 CA15 . . . . -116.55(16) ?
    OA44 CA44 CA54 OA54 . . . . -177.07(14) ?
    CA34 CA44 CA54 OA54 . . . . -56.9(2) ?
    OA44 CA44 CA54 CA64 . . . . 64.4(2) ?
    CA34 CA44 CA54 CA64 . . . . -175.48(18) ?
    OA43 CA14 OA54 CA54 . . . . 63.2(2) ?
    CA24 CA14 OA54 CA54 . . . . -57.6(2) ?
    CA64 CA54 OA54 CA14 . . . . -179.55(16) ?
    CA44 CA54 OA54 CA14 . . . . 58.5(2) ?
    OA54 CA54 CA64 OA64 . . . . -66.2(2) ?
    CA44 CA54 CA64 OA64 . . . . 54.4(2) ?
    CA44 OA44 CA15 OA55 . . . . 109.06(17) ?
    CA44 OA44 CA15 CA25 . . . . -129.59(16) ?
    OA55 CA15 CA25 OA25 . . . . -174.55(13) ?
    OA44 CA15 CA25 OA25 . . . . 62.95(18) ?
    OA55 CA15 CA25 CA35 . . . . 61.54(18) ?
    OA44 CA15 CA25 CA35 . . . . -60.97(19) ?
    OA25 CA25 CA35 OA35 . . . . 60.8(2) ?
    CA15 CA25 CA35 OA35 . . . . -175.82(15) ?
    OA25 CA25 CA35 CA45 . . . . 179.91(14) ?
    CA15 CA25 CA35 CA45 . . . . -56.72(19) ?
    OA35 CA35 CA45 OA45 . . . . -69.32(18) ?
    CA25 CA35 CA45 OA45 . . . . 170.86(14) ?
    OA35 CA35 CA45 CA55 . . . . 171.14(14) ?
    CA25 CA35 CA45 CA55 . . . . 51.32(19) ?
    CA35 CA45 OA45 CA16 . . . . 128.80(17) ?
    CA55 CA45 OA45 CA16 . . . . -109.35(18) ?
    OA45 CA45 CA55 OA55 . . . . -166.81(14) ?
    CA35 CA45 CA55 OA55 . . . . -48.55(19) ?
    OA45 CA45 CA55 CA65 . . . . 74.18(18) ?
    CA35 CA45 CA55 CA65 . . . . -167.56(14) ?
    OA44 CA15 OA55 CA55 . . . . 59.27(19) ?
    CA25 CA15 OA55 CA55 . . . . -60.62(18) ?
    CA65 CA55 OA55 CA15 . . . . 176.10(14) ?
    CA45 CA55 OA55 CA15 . . . . 53.65(19) ?
    OA55 CA55 CA65 OA65 . . . . -66.1(2) ?
    CA45 CA55 CA65 OA65 . . . . 56.1(2) ?
    CA45 OA45 CA16 OA56 . . . . 116.98(17) ?
    CA45 OA45 CA16 CA26 . . . . -122.29(16) ?
    OA56 CA16 CA26 OA26 . . . . 179.78(17) ?
    OA45 CA16 CA26 OA26 . . . . 59.0(2) ?
    OA56 CA16 CA26 CA36 . . . . 57.3(2) ?
    OA45 CA16 CA26 CA36 . . . . -63.5(2) ?
    OA26 CA26 CA36 OA36 . . . . 61.8(2) ?
    CA16 CA26 CA36 OA36 . . . . -175.77(17) ?
    OA26 CA26 CA36 CA46 . . . . -178.06(17) ?
    CA16 CA26 CA36 CA46 . . . . -55.7(2) ?
    OA36 CA36 CA46 OA46 . . . . -63.0(2) ?
    CA26 CA36 CA46 OA46 . . . . 176.06(16) ?
    OA36 CA36 CA46 CA56 . . . . 176.85(18) ?
    CA26 CA36 CA46 CA56 . . . . 55.9(2) ?
    CA36 CA46 OA46 CA17 . . . . 124.18(18) ?
    CA56 CA46 OA46 CA17 . . . . -115.32(19) ?
    OA46 CA46 CA56 OA56 . . . . -176.11(16) ?
    CA36 CA46 CA56 OA56 . . . . -56.6(2) ?
    OA46 CA46 CA56 CA66 . . . . 65.0(3) ?
    CA36 CA46 CA56 CA66 . . . . -175.6(2) ?
    OA45 CA16 OA56 CA56 . . . . 59.0(2) ?
    CA26 CA16 OA56 CA56 . . . . -60.2(2) ?
    CA66 CA56 OA56 CA16 . . . . -178.4(2) ?
    CA46 CA56 OA56 CA16 . . . . 59.7(2) ?
    OA56 CA56 CA66 OA66 . . . . -78.6(3) ?
    CA46 CA56 CA66 OA66 . . . . 41.6(3) ?
    OA56 CA56 CA66 OA66 . . . . 63.4(4) ?
    CA46 CA56 CA66 OA66 . . . . -176.4(4) ?
    CA46 OA46 CA17 OA57 . . . . 111.33(18) ?
    CA46 OA46 CA17 CA27 . . . . -127.11(17) ?
    OA57 CA17 CA27 OA27 . . . . -175.06(16) ?
    OA46 CA17 CA27 OA27 . . . . 62.8(2) ?
    OA57 CA17 CA27 CA37 . . . . 60.5(2) ?
    OA46 CA17 CA27 CA37 . . . . -61.66(18) ?
    OA27 CA27 CA37 OA37 . . . . 57.9(2) ?
    CA17 CA27 CA37 OA37 . . . . -178.00(15) ?
    OA27 CA27 CA37 CA47 . . . . 178.40(15) ?
    CA17 CA27 CA37 CA47 . . . . -57.49(19) ?
    OA37 CA37 CA47 OA47 . . . . -66.7(2) ?
    CA27 CA37 CA47 OA47 . . . . 174.09(15) ?
    OA37 CA37 CA47 CA57 . . . . 173.46(17) ?
    CA27 CA37 CA47 CA57 . . . . 54.2(2) ?
    OA51 CA11 OA47 CA47 . . . . 115.63(19) ?
    CA21 CA11 OA47 CA47 . . . . -123.08(18) ?
    CA37 CA47 OA47 CA11 . . . . 124.20(17) ?
    CA57 CA47 OA47 CA11 . . . . -114.30(17) ?
    OA47 CA47 CA57 OA57 . . . . -170.87(14) ?
    CA37 CA47 CA57 OA57 . . . . -51.9(2) ?
    OA47 CA47 CA57 CA67 . . . . 70.4(2) ?
    CA37 CA47 CA57 CA67 . . . . -170.67(18) ?
    OA46 CA17 OA57 CA57 . . . . 60.4(2) ?
    CA27 CA17 OA57 CA57 . . . . -59.6(2) ?
    CA67 CA57 OA57 CA17 . . . . 177.21(15) ?
    CA47 CA57 OA57 CA17 . . . . 54.9(2) ?
    OA57 CA57 CA67 OA67 . . . . -64.3(2) ?
    CA47 CA57 CA67 OA67 . . . . 57.2(2) ?
    OB51 CB11 CB21 OB21 . . . . -179.90(16) ?
    OB47 CB11 CB21 OB21 . . . . 58.6(2) ?
    OB51 CB11 CB21 CB31 . . . . 58.9(2) ?
    OB47 CB11 CB21 CB31 . . . . -62.58(19) ?
    OB21 CB21 CB31 OB31 . . . . 62.9(2) ?
    CB11 CB21 CB31 OB31 . . . . -176.95(16) ?
    OB21 CB21 CB31 CB41 . . . . -178.49(17) ?
    CB11 CB21 CB31 CB41 . . . . -58.4(2) ?
    OB31 CB31 CB41 OB41 . . . . -63.1(2) ?
    CB21 CB31 CB41 OB41 . . . . 176.25(16) ?
    OB31 CB31 CB41 CB51 . . . . 177.10(16) ?
    CB21 CB31 CB41 CB51 . . . . 56.5(2) ?
    CB31 CB41 OB41 CB12 . . . . 128.98(17) ?
    CB51 CB41 OB41 CB12 . . . . -111.02(18) ?
    OB41 CB41 CB51 OB51 . . . . -173.19(15) ?
    CB31 CB41 CB51 OB51 . . . . -54.5(2) ?
    OB41 CB41 CB51 CB61 . . . . 69.3(2) ?
    CB31 CB41 CB51 CB61 . . . . -171.99(16) ?
    OB47 CB11 OB51 CB51 . . . . 61.6(2) ?
    CB21 CB11 OB51 CB51 . . . . -58.2(2) ?
    CB61 CB51 OB51 CB11 . . . . 178.23(18) ?
    CB41 CB51 OB51 CB11 . . . . 56.3(2) ?
    OB51 CB51 CB61 OB61 . . . . -58.1(2) ?
    CB41 CB51 CB61 OB61 . . . . 62.6(2) ?
    CB41 OB41 CB12 OB52 . . . . 113.74(17) ?
    CB41 OB41 CB12 CB22 . . . . -124.70(16) ?
    OB52 CB12 CB22 OB22 . . . . -177.42(16) ?
    OB41 CB12 CB22 OB22 . . . . 60.8(2) ?
    OB52 CB12 CB22 CB32 . . . . 57.6(2) ?
    OB41 CB12 CB22 CB32 . . . . -64.21(18) ?
    OB22 CB22 CB32 OB32 . . . . 58.6(2) ?
    CB12 CB22 CB32 OB32 . . . . -177.05(15) ?
    OB22 CB22 CB32 CB42 . . . . 179.17(16) ?
    CB12 CB22 CB32 CB42 . . . . -56.5(2) ?
    OB32 CB32 CB42 OB42 . . . . -65.3(2) ?
    CB22 CB32 CB42 OB42 . . . . 175.01(16) ?
    OB32 CB32 CB42 CB52 . . . . 175.62(17) ?
    CB22 CB32 CB42 CB52 . . . . 56.0(2) ?
    CB32 CB42 OB42 CB13 . . . . 126.56(17) ?
    CB52 CB42 OB42 CB13 . . . . -113.17(18) ?
    OB42 CB42 CB52 OB52 . . . . -173.81(14) ?
    CB32 CB42 CB52 OB52 . . . . -55.2(2) ?
    OB42 CB42 CB52 CB62 . . . . 68.3(2) ?
    CB32 CB42 CB52 CB62 . . . . -173.13(17) ?
    OB41 CB12 OB52 CB52 . . . . 61.6(2) ?
    CB22 CB12 OB52 CB52 . . . . -58.2(2) ?
    CB62 CB52 OB52 CB12 . . . . 177.60(17) ?
    CB42 CB52 OB52 CB12 . . . . 56.9(2) ?
    OB52 CB52 CB62 OB62 . . . . -62.4(2) ?
    CB42 CB52 CB62 OB62 . . . . 57.9(2) ?
    CB42 OB42 CB13 OB53 . . . . 113.47(18) ?
    CB42 OB42 CB13 CB23 . . . . -126.10(17) ?
    OB53 CB13 CB23 OB23 . . . . -177.50(16) ?
    OB42 CB13 CB23 OB23 . . . . 61.2(2) ?
    OB53 CB13 CB23 CB33 . . . . 61.03(19) ?
    OB42 CB13 CB23 CB33 . . . . -60.26(19) ?
    OB23 CB23 CB33 OB33 . . . . 60.69(19) ?
    CB13 CB23 CB33 OB33 . . . . -177.95(14) ?
    OB23 CB23 CB33 CB43 . . . . -179.49(14) ?
    CB13 CB23 CB33 CB43 . . . . -58.12(18) ?
    OB33 CB33 CB43 OB43 . . . . -65.91(19) ?
    CB23 CB33 CB43 OB43 . . . . 173.47(14) ?
    OB33 CB33 CB43 CB53 . . . . 174.93(15) ?
    CB23 CB33 CB43 CB53 . . . . 54.31(19) ?
    CB33 CB43 OB43 CB14 . . . . 129.46(16) ?
    CB53 CB43 OB43 CB14 . . . . -110.24(17) ?
    OB43 CB43 CB53 OB53 . . . . -170.08(14) ?
    CB33 CB43 CB53 OB53 . . . . -51.86(19) ?
    OB43 CB43 CB53 CB63 . . . . 70.68(18) ?
    CB33 CB43 CB53 CB63 . . . . -171.10(15) ?
    OB42 CB13 OB53 CB53 . . . . 57.68(19) ?
    CB23 CB13 OB53 CB53 . . . . -60.66(19) ?
    CB63 CB53 OB53 CB13 . . . . 178.53(14) ?
    CB43 CB53 OB53 CB13 . . . . 55.76(19) ?
    OB53 CB53 CB63 OB63 . . . . -67.0(2) ?
    CB43 CB53 CB63 OB63 . . . . 54.9(2) ?
    CB43 OB43 CB14 OB54 . . . . 116.05(17) ?
    CB43 OB43 CB14 CB24 . . . . -122.55(16) ?
    OB54 CB14 CB24 OB24 . . . . -178.36(15) ?
    OB43 CB14 CB24 OB24 . . . . 59.71(19) ?
    OB54 CB14 CB24 CB34 . . . . 57.8(2) ?
    OB43 CB14 CB24 CB34 . . . . -64.1(2) ?
    OB24 CB24 CB34 OB34 . . . . 60.1(2) ?
    CB14 CB24 CB34 OB34 . . . . -177.01(17) ?
    OB24 CB24 CB34 CB44 . . . . -179.41(16) ?
    CB14 CB24 CB34 CB44 . . . . -56.5(2) ?
    OB34 CB34 CB44 OB44 . . . . -63.9(2) ?
    CB24 CB34 CB44 OB44 . . . . 176.82(15) ?
    OB34 CB34 CB44 CB54 . . . . 175.77(17) ?
    CB24 CB34 CB44 CB54 . . . . 56.5(2) ?
    CB34 CB44 OB44 CB15 . . . . 123.65(17) ?
    CB54 CB44 OB44 CB15 . . . . -115.56(18) ?
    OB44 CB44 CB54 OB54 . . . . -175.76(17) ?
    CB34 CB44 CB54 OB54 . . . . -56.5(2) ?
    OB44 CB44 CB54 CB64 . . . . 65.7(2) ?
    CB34 CB44 CB54 CB64 . . . . -175.09(19) ?
    OB43 CB14 OB54 CB54 . . . . 60.7(2) ?
    CB24 CB14 OB54 CB54 . . . . -59.3(2) ?
    CB64 CB54 OB54 CB14 . . . . -179.8(2) ?
    CB44 CB54 OB54 CB14 . . . . 58.5(2) ?
    OB54 CB54 CB64 OB64 . . . . -67.5(3) ?
    CB44 CB54 CB64 OB64 . . . . 52.9(3) ?
    CB44 OB44 CB15 OB55 . . . . 110.13(17) ?
    CB44 OB44 CB15 CB25 . . . . -128.43(15) ?
    OB55 CB15 CB25 OB25 . . . . -178.19(16) ?
    OB44 CB15 CB25 OB25 . . . . 59.9(2) ?
    OB55 CB15 CB25 CB35 . . . . 60.3(2) ?
    OB44 CB15 CB25 CB35 . . . . -61.65(18) ?
    OB25 CB25 CB35 OB35 . . . . 63.54(19) ?
    CB15 CB25 CB35 OB35 . . . . -175.50(14) ?
    OB25 CB25 CB35 CB45 . . . . -177.49(15) ?
    CB15 CB25 CB35 CB45 . . . . -56.52(19) ?
    OB35 CB35 CB45 OB45 . . . . -65.8(2) ?
    CB25 CB35 CB45 OB45 . . . . 173.99(14) ?
    OB35 CB35 CB45 CB55 . . . . 174.05(16) ?
    CB25 CB35 CB45 CB55 . . . . 53.8(2) ?
    CB35 CB45 OB45 CB16 . . . . 131.11(17) ?
    CB55 CB45 OB45 CB16 . . . . -107.36(19) ?
    OB45 CB45 CB55 OB55 . . . . -171.22(14) ?
    CB35 CB45 CB55 OB55 . . . . -52.6(2) ?
    OB45 CB45 CB55 CB65 . . . . 71.0(2) ?
    CB35 CB45 CB55 CB65 . . . . -170.41(17) ?
    OB44 CB15 OB55 CB55 . . . . 59.01(19) ?
    CB25 CB15 OB55 CB55 . . . . -60.9(2) ?
    CB65 CB55 OB55 CB15 . . . . 178.12(15) ?
    CB45 CB55 OB55 CB15 . . . . 56.4(2) ?
    OB55 CB55 CB65 OB65 . . . . -65.1(2) ?
    CB45 CB55 CB65 OB65 . . . . 55.4(2) ?
    CB45 OB45 CB16 OB56 . . . . 116.11(19) ?
    CB45 OB45 CB16 CB26 . . . . -123.33(18) ?
    OB56 CB16 CB26 OB26 . . . . -178.33(18) ?
    OB45 CB16 CB26 OB26 . . . . 60.7(2) ?
    OB56 CB16 CB26 CB36 . . . . 57.7(2) ?
    OB45 CB16 CB26 CB36 . . . . -63.2(2) ?
    OB26 CB26 CB36 OB36 . . . . 58.9(2) ?
    CB16 CB26 CB36 OB36 . . . . -178.46(16) ?
    OB26 CB26 CB36 CB46 . . . . -179.18(15) ?
    CB16 CB26 CB36 CB46 . . . . -56.6(2) ?
    OB36 CB36 CB46 OB46 . . . . -63.8(2) ?
    CB26 CB36 CB46 OB46 . . . . 175.78(15) ?
    OB36 CB36 CB46 CB56 . . . . 176.64(19) ?
    CB26 CB36 CB46 CB56 . . . . 56.2(2) ?
    CB36 CB46 OB46 CB17 . . . . 121.48(17) ?
    CB56 CB46 OB46 CB17 . . . . -118.84(18) ?
    OB46 CB46 CB56 OB56 . . . . -174.68(16) ?
    CB36 CB46 CB56 OB56 . . . . -56.1(2) ?
    OB46 CB46 CB56 CB66 . . . . 67.6(3) ?
    CB36 CB46 CB56 CB66 . . . . -173.8(2) ?
    OB45 CB16 OB56 CB56 . . . . 59.2(2) ?
    CB26 CB16 OB56 CB56 . . . . -59.7(2) ?
    CB66 CB56 OB56 CB16 . . . . 179.4(2) ?
    CB46 CB56 OB56 CB16 . . . . 59.0(2) ?
    OB56 CB56 CB66 OB66 . . . . 63.7(4) ?
    CB46 CB56 CB66 OB66 . . . . -176.6(3) ?
    CB46 OB46 CB17 OB57 . . . . 110.65(19) ?
    CB46 OB46 CB17 CB27 . . . . -127.73(18) ?
    OB57 CB17 CB27 OB27 . . . . -177.94(14) ?
    OB46 CB17 CB27 OB27 . . . . 59.90(19) ?
    OB57 CB17 CB27 CB37 . . . . 60.58(19) ?
    OB46 CB17 CB27 CB37 . . . . -61.6(2) ?
    OB27 CB27 CB37 OB37 . . . . 61.3(2) ?
    CB17 CB27 CB37 OB37 . . . . -177.68(16) ?
    OB27 CB27 CB37 CB47 . . . . -177.79(16) ?
    CB17 CB27 CB37 CB47 . . . . -56.7(2) ?
    OB37 CB37 CB47 OB47 . . . . -68.34(19) ?
    CB27 CB37 CB47 OB47 . . . . 172.97(16) ?
    OB37 CB37 CB47 CB57 . . . . 172.61(14) ?
    CB27 CB37 CB47 CB57 . . . . 53.9(2) ?
    OB51 CB11 OB47 CB47 . . . . 116.69(17) ?
    CB21 CB11 OB47 CB47 . . . . -122.24(17) ?
    CB37 CB47 OB47 CB11 . . . . 127.30(17) ?
    CB57 CB47 OB47 CB11 . . . . -111.99(18) ?
    OB47 CB47 CB57 OB57 . . . . -170.80(15) ?
    CB37 CB47 CB57 OB57 . . . . -52.9(2) ?
    OB47 CB47 CB57 CB67 . . . . 69.65(19) ?
    CB37 CB47 CB57 CB67 . . . . -172.42(14) ?
    OB46 CB17 OB57 CB57 . . . . 59.0(2) ?
    CB27 CB17 OB57 CB57 . . . . -61.03(19) ?
    CB67 CB57 OB57 CB17 . . . . 179.51(16) ?
    CB47 CB57 OB57 CB17 . . . . 56.6(2) ?
    OB57 CB57 CB67 OB67 . . . . -66.3(2) ?
    CB47 CB57 CB67 OB67 . . . . 55.3(2) ?
    OW7 O66A OW8 O66A . . . . -143(9) ?
    OE31 O66B CE31 CE32 . . . . 81(3) ?
    CE32 CE31 OE31 O66B . . . . -109(3) ?
    O2 C1 C2 C3 . . . . -172.5 ?
    O1 C1 C2 C3 . . . . 16.2 ?
    C1 C2 C3 C4 . . . . 110.7 ?
    C2 C3 C4 C5 . . . . 167.9 ?
    C3 C4 C5 C6 . . . . -46.6 ?
    C4 C5 C6 C7 . . . . 115.0 ?
    C5 C6 C7 C8 . . . . 149.6 ?
    C6 C7 C8 C9 . . . . -20.7 ?
    C7 C8 C9 C10 . . . . -168.7 ?
    C8 C9 C10 C11 . . . . -98.4 ?
    C9 C10 C11 C12 . . . . -151.8 ?
    C10 C11 C12 O3 . . . . -114.1 ?
    C10 C11 C12 O4 . . . . 63.7 ?
    O1 C1 C2 C3 . . . . 24.4 ?
    O2 C1 C2 C3 . . . . -157.8 ?
    C1 C2 C3 C4 . . . . 149.8 ?
    C2 C3 C4 C5 . . . . 109.6 ?
    C3 C4 C5 C6 . . . . -169.3 ?
    C4 C5 C6 C7 . . . . 159.5 ?
    C5 C6 C7 C8 . . . . -83.8 ?
    C6 C7 C8 C9 . . . . -113.8 ?
    C7 C8 C9 C10 . . . . -69.4 ?
    C8 C9 C10 C11 . . . . -65.4 ?
    C9 C10 C11 C12 . . . . 169.2 ?
    C10 C11 C12 O3 . . . . -175.4 ?
    C10 C11 C12 O4 . . . . 3.2 ?
data_RT
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
cyclomaltoheptaose + 1,12-dodecanedioic acid inclusion complex
;
_chemical_name_common
;
b-cyclodextrin + 1,12-dodecanedioic acid complex
;
_chemical_formula_moiety
                          '2(C42 H70 O35),C12 H22 O4,0.51(C2 H6 O),22.18(H2 O1)'
_chemical_formula_sum     'C97.03 H209.44 O96.69'
_chemical_formula_weight     2923.49
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P 1'
_symmetry_space_group_name_Hall     'P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
_cell_length_a     18.220(3)
_cell_length_b     15.488(3)
_cell_length_c     15.409(3)
_cell_angle_alpha     102.903(6)
_cell_angle_beta     113.122(5)
_cell_angle_gamma     99.708(5)
_cell_volume     3735.2(12)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'diamond shaped'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max      .5
_exptl_crystal_size_mid      .5
_exptl_crystal_size_min      .3
_exptl_crystal_density_diffrn     1.300
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1565
_exptl_absorpt_coefficient_mu     1.024
_exptl_absorpt_correction_type     Applied
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Syntex'
_diffrn_measurement_method     'θ-2θ,scan speed 4.5° per min'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9805
_diffrn_reflns_av_R_equivalents      .0534
_diffrn_reflns_av_sigmaI/netI      .0509
_diffrn_reflns_theta_min     2.75
_diffrn_reflns_theta_max     55.02
_diffrn_reflns_theta_full     55.02
_diffrn_measured_fraction_theta_max      .996
_diffrn_measured_fraction_theta_full      .996
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     9795
_reflns_number_gt     8235
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     fullcycle
_refine_ls_R_factor_all      .0970
_refine_ls_R_factor_gt      .0828
_refine_ls_wR_factor_ref      .2478
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.050
_refine_ls_number_reflns     9795
_refine_ls_number_parameters     1365
_refine_ls_number_restraints     69
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.1852P)^2^+2.7569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .562
_refine_ls_shift/su_mean      .062
_refine_diff_density_max      .543
_refine_diff_density_min      -.413
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack      -.4(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0181  .0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0492  .0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CRYSTAL LOGIC (Strause, unpublished)'
_computing_cell_refinement     'CRYSTAL LOGIC (Strause, unpublished) '
_computing_data_reduction     'CRYSTAL LOGIC (Strause, unpublished) '
_computing_structure_solution     'isomorphous molecular replacement'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Program O (Jones & Kjeldgaad, 1993)'
_computing_publication_material     'SHELXL-97 (Sheldrick, 1997)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    CA11  .2608(10)  .1923(11)  .6302(13)  .055(2) Uiso d . 1 . . C
    HA11  .2608  .1843  .6915  .072 Uiso calc R 1 . . H
    CA21  .3276(10)  .1537(11)  .6135(12)  .057(2) Uiso d . 1 . . C
    HA21  .3146  .0879  .6074  .073 Uiso calc R 1 . . H
    OA21  .4063(9)  .1995(10)  .6940(12)  .0686(19) Uani d . 1 . . O
    HA2A  .4280  .2450  .6844  .089 Uiso calc R 1 . . H
    CA31  .3259(10)  .1631(11)  .5151(12)  .053(2) Uiso d . 1 . . C
    HA31  .3376  .2284  .5191  .070 Uiso calc R 1 . . H
    OA31  .3859(9)  .1250(10)  .4963(12)  .0643(17) Uani d . 1 . . O
    HA3A  .4324  .1530  .5419  .084 Uiso calc R 1 . . H
    CA41  .2405(9)  .1102(11)  .4327(13)  .054(2) Uiso d . 1 . . C
    HA41  .2304  .0441  .4249  .070 Uiso calc R 1 . . H
    OA41  .2382(9)  .1259(10)  .3425(11)  .0576(15) Uiso d . 1 . . O
    CA51  .1736(10)  .1458(11)  .4544(13)  .061(2) Uiso d . 1 . . C
    HA51  .1786  .2091  .4519  .079 Uiso calc R 1 . . H
    OA51  .1828(9)  .1438(10)  .5511(11)  .0629(16) Uiso d . 1 . . O
    CA61  .0875(10)  .0853(12)  .3825(14)  .073(3) Uani d . 1 . . C
    HA6M  .0472  .1122  .3959  .095 Uiso calc R 1 . . H
    HA6N  .0781  .0821  .3152  .095 Uiso calc R 1 . . H
    OA61  .0753(9)  -.0057(11)  .3896(12)  .087(2) Uani d . 1 . . O
    HA61  .0437  -.0138  .4148  .113 Uiso calc R 1 . . H
    CA12  .2098(9)  .0477(11)  .2568(12)  .053(2) Uiso d . 1 . . C
    HA12  .1985  -.0086  .2741  .069 Uiso calc R 1 . . H
    CA22  .2783(10)  .0485(11)  .2238(13)  .060(2) Uiso d . 1 . . C
    HA22  .2586  -.0058  .1649  .078 Uiso calc R 1 . . H
    OA22  .3497(9)  .0422(10)  .2980(12)  .0657(17) Uani d . 1 . . O
    HA2B  .3656  .0006  .2742  .085 Uiso calc R 1 . . H
    CA32  .2928(10)  .1350(11)  .1931(13)  .057(2) Uiso d . 1 . . C
    HA32  .3136  .1904  .2511  .074 Uiso calc R 1 . . H
    OA32  .3523(9)  .1332(11)  .1550(12)  .0726(19) Uani d . 1 . . O
    HA3B  .3874  .1837  .1804  .094 Uiso calc R 1 . . H
    CA42  .2123(10)  .1364(11)  .1128(13)  .057(2) Uiso d . 1 . . C
    HA42  .1953  .0857  .0516  .075 Uiso calc R 1 . . H
    OA42  .2269(9)  .2228(10)  .0954(11)  .0552(15) Uiso d . 1 . . O
    CA52  .1441(10)  .1285(11)  .1459(13)  .058(2) Uiso d . 1 . . C
    HA52  .1546  .1854  .1977  .075 Uiso calc R 1 . . H
    OA52  .1358(9)  .0502(10)  .1800(12)  .0640(17) Uiso d . 1 . . O
    CA62  .0546(13)  .106(2)  .052(2)  .165(11) Uani d . 1 . . C
    HA6A  .0546  .1534  .0199  .214 Uiso calc R 1 . . H
    HA6B  .0424  .0469  .0030  .214 Uiso calc R 1 . . H
    OA62  -.0021(11)  .1033(13)  .0855(15)  .121(4) Uani d . 1 . . O
    HA62  -.0009  .0637  .1132  .157 Uiso calc R 1 . . H
    CA13  .2094(10)  .2243(11)  -.0028(12)  .053(2) Uiso d . 1 . . C
    HA13  .1951  .1610  -.0462  .069 Uiso calc R 1 . . H
    CA23  .2848(10)  .2806(11)  .0002(13)  .058(2) Uiso d . 1 . . C
    HA23  .2718  .2826  -.0673  .075 Uiso calc R 1 . . H
    OA23  .3526(9)  .2404(10)  .0311(12)  .0715(19) Uani d . 1 . . O
    HA2C  .3535  .2209  .0766  .093 Uiso calc R 1 . . H
    CA33  .3071(9)  .3787(11)  .0675(12)  .052(2) Uiso d . 1 . . C
    HA33  .3186  .3792  .1354  .068 Uiso calc R 1 . . H
    OA33  .3789(9)  .4344(10)  .0674(12)  .0618(17) Uani d . 1 . . O
    HA3C  .3826  .4893  .0887  .080 Uiso calc R 1 . . H
    CA43  .2347(9)  .4167(11)  .0251(12)  .0489(19) Uiso d . 1 . . C
    HA43  .2270  .4226  -.0397  .064 Uiso calc R 1 . . H
    OA43  .2555(8)  .5068(10)  .0965(11)  .0541(14) Uiso d . 1 . . O
    CA53  .1566(10)  .3560(11)  .0158(13)  .056(2) Uiso d . 1 . . C
    HA53  .1621  .3593  .0824  .073 Uiso calc R 1 . . H
    OA53  .1413(9)  .2608(10)  -.0404(11)  .0585(15) Uiso d . 1 . . O
    CA63  .0782(10)  .3819(12)  -.0415(14)  .066(3) Uani d . 1 . . C
    HA6C  .0293  .3364  -.0519  .086 Uiso calc R 1 . . H
    HA6D  .0797  .4415  -.0030  .086 Uiso calc R 1 . . H
    OA63  .0731(9)  .3856(11)  -.1363(12)  .076(2) Uani d . 1 . . O
    HA63  .0242  .3741  -.1763  .099 Uiso calc R 1 . . H
    CA14  .2438(9)  .5815(11)  .0588(12)  .051(2) Uiso d . 1 . . C
    HA14  .2265  .5598  -.0130  .066 Uiso calc R 1 . . H
    CA24  .3237(9)  .6560(11)  .1075(12)  .051(2) Uiso d . 1 . . C
    HA24  .3155  .7052  .0774  .066 Uiso calc R 1 . . H
    OA24  .3868(9)  .6214(10)  .0909(12)  .0587(15) Uani d . 1 . . O
    HA2D  .4087  .6550  .0683  .076 Uiso calc R 1 . . H
    CA34  .3509(9)  .6970(11)  .2185(12)  .053(2) Uiso d . 1 . . C
    HA34  .3610  .6493  .2505  .069 Uiso calc R 1 . . H
    OA34  .4252(8)  .7729(10)  .2639(12)  .0604(16) Uani d . 1 . . O
    HA3D  .4139  .8180  .2483  .078 Uiso calc R 1 . . H
    CA44  .2804(9)  .7303(11)  .2298(12)  .0464(19) Uiso d . 1 . . C
    HA44  .2723  .7802  .2008  .060 Uiso calc R 1 . . H
    OA44  .3042(8)  .7649(10)  .3347(11)  .0480(13) Uiso d . 1 . . O
    CA54  .2016(10)  .6523(11)  .1781(13)  .055(2) Uiso d . 1 . . C
    HA54  .2093  .6037  .2094  .072 Uiso calc R 1 . . H
    OA54  .1809(9)  .6147(10)  .0749(11)  .0584(15) Uiso d . 1 . . O
    CA64  .1277(10)  .6836(13)  .1827(14)  .081(4) Uani d . 1 . . C
    HA6E  .0772  .6325  .1442  .105 Uiso calc R 1 . . H
    HA6F  .1362  .7026  .2512  .105 Uiso calc R 1 . . H
    OA64  .1189(10)  .7583(12)  .1445(13)  .102(3) Uani d . 1 . . O
    HA64  .1622  .8008  .1759  .132 Uiso calc R 1 . . H
    CA15  .3046(9)  .8566(11)  .3759(12)  .0472(19) Uiso d . 1 . . C
    HA15  .2988  .8883  .3262  .061 Uiso calc R 1 . . H
    CA25  .3876(9)  .9054(11)  .4651(12)  .0454(19) Uiso d . 1 . . C
    HA25  .3877  .9689  .4929  .059 Uiso calc R 1 . . H
    OA25  .4549(8)  .9098(10)  .4391(11)  .0542(15) Uani d . 1 . . O
    HA2E  .4542  .8573  .4124  .071 Uiso calc R 1 . . H
    CA35  .3967(9)  .8583(11)  .5429(12)  .051(2) Uiso d . 1 . . C
    HA35  .3967  .7947  .5159  .066 Uiso calc R 1 . . H
    OA35  .4730(9)  .9044(10)  .6316(11)  .0639(17) Uani d . 1 . . O
    HA3E  .4992  .9483  .6240  .083 Uiso calc R 1 . . H
    CA45  .3250(9)  .8554(11)  .5682(12)  .0474(19) Uiso d . 1 . . C
    HA45  .3292  .9181  .6044  .062 Uiso calc R 1 . . H
    OA45  .3312(8)  .7986(10)  .6309(11)  .0539(14) Uiso d . 1 . . O
    CA55  .2411(10)  .8151(11)  .4751(12)  .056(2) Uiso d . 1 . . C
    HA55  .2315  .7486  .4467  .073 Uiso calc R 1 . . H
    OA55  .2389(9)  .8596(10)  .4016(11)  .0553(15) Uiso d . 1 . . O
    CA65  .1687(10)  .8315(12)  .4976(13)  .064(2) Uani d . 1 . . C
    HA6G  .1172  .8079  .4362  .083 Uiso calc R 1 . . H
    HA6H  .1632  .7980  .5420  .083 Uiso calc R 1 . . H
    OA65  .1819(9)  .9285(11)  .5431(13)  .083(2) Uani d . 1 . . O
    HA65  .1378  .9374  .5389  .108 Uiso calc R 1 . . H
    CA16  .3260(10)  .8331(12)  .7218(13)  .062(2) Uiso d . 1 . . C
    HA16  .3247  .8974  .7316  .080 Uiso calc R 1 . . H
    CA26  .4044(10)  .8300(11)  .8068(13)  .058(2) Uiso d . 1 . . C
    HA26  .4026  .8560  .8699  .076 Uiso calc R 1 . . H
    OA26  .4776(9)  .8828(10)  .8100(12)  .0709(19) Uani d . 1 . . O
    HA2F  .4648  .9058  .7650  .092 Uiso calc R 1 . . H
    CA36  .4040(9)  .7296(11)  .7936(13)  .055(2) Uiso d . 1 . . C
    HA36  .4069  .7031  .7314  .072 Uiso calc R 1 . . H
    OA36  .4754(9)  .7256(10)  .8765(12)  .0655(17) Uani d . 1 . . O
    HA3F  .4853  .7666  .9271  .085 Uiso calc R 1 . . H
    CA46  .3247(10)  .6763(11)  .7893(13)  .053(2) Uiso d . 1 . . C
    HA46  .3229  .6998  .8528  .068 Uiso calc R 1 . . H
    OA46  .3231(8)  .5812(10)  .7699(11)  .0508(14) Uiso d . 1 . . O
    CA56  .2493(10)  .6836(12)  .7048(14)  .068(3) Uiso d . 1 . . C
    HA56  .2491  .6554  .6410  .088 Uiso calc R 1 . . H
    OA56  .2547(9)  .7818(10)  .7195(12)  .0678(17) Uiso d . 1 . . O
    CA66  .1679(11)  .6418(14)  .7016(18)  .103(5) Uani d . 1 . . C
    HA66  .1616  .5753  .6862  .134 Uiso calc R 1 . . H
    OA66  .1688(16)  .671(2)  .796(3)  .172(10) Uani d P  .69 . . O
    HA6I  .2108  .7142  .8344  .224 Uiso calc PR  .69 . . H
    OC66  .0991(16)  .652(2)  .618(3)  .100(10) Uani d P  .31 . . O
    CA17  .3139(9)  .5373(11)  .8379(12)  .050(2) Uiso d . 1 . . C
    HA17  .3192  .5840  .8963  .065 Uiso calc R 1 . . H
    CA27  .3839(10)  .4914(11)  .8703(12)  .051(2) Uiso d . 1 . . C
    HA27  .3781  .4607  .9174  .067 Uiso calc R 1 . . H
    OA27  .4634(8)  .5604(10)  .9197(11)  .0581(16) Uani d . 1 . . O
    HA2G  .4803  .5740  .9801  .076 Uiso calc R 1 . . H
    CA37  .3760(9)  .4196(11)  .7811(12)  .052(2) Uiso d . 1 . . C
    HA37  .3813  .4491  .7330  .068 Uiso calc R 1 . . H
    OA37  .4413(9)  .3760(10)  .8128(12)  .0674(18) Uani d . 1 . . O
    HA3G  .4219  .3246  .8135  .088 Uiso calc R 1 . . H
    CA47  .2920(9)  .3500(11)  .7342(12)  .050(2) Uiso d . 1 . . C
    HA47  .2888  .3156  .7794  .065 Uiso calc R 1 . . H
    OA47  .2807(8)  .2871(10)  .6423(11)  .0504(14) Uiso d . 1 . . O
    CA57  .2218(9)  .3968(11)  .7092(12)  .052(2) Uiso d . 1 . . C
    HA57  .2196  .4223  .6558  .068 Uiso calc R 1 . . H
    OA57  .2371(8)  .4707(10)  .7956(11)  .0574(15) Uiso d . 1 . . O
    CA67  .1373(10)  .3312(11)  .6770(14)  .067(3) Uani d . 1 . . C
    HA6K  .0960  .3650  .6651  .087 Uiso calc R 1 . . H
    HA6L  .1219  .2837  .6149  .087 Uiso calc R 1 . . H
    OA67  .1367(9)  .2886(11)  .7496(12)  .084(2) Uani d . 1 . . O
    HA67  .1115  .2335  .7220  .109 Uiso calc R 1 . . H
    CB11  .7323(10)  .3248(11)  .8714(12)  .055(2) Uiso d . 1 . . C
    HB11  .7333  .2641  .8801  .071 Uiso calc R 1 . . H
    CB21  .6649(10)  .3560(11)  .8953(12)  .053(2) Uiso d . 1 . . C
    HB21  .6780  .3602  .9645  .069 Uiso calc R 1 . . H
    OB21  .5866(9)  .2914(10)  .8325(12)  .0655(18) Uani d . 1 . . O
    HB2A  .5827  .2720  .7764  .085 Uiso calc R 1 . . H
    CB31  .6657(9)  .4517(11)  .8843(12)  .051(2) Uiso d . 1 . . C
    HB31  .6528  .4491  .8156  .066 Uiso calc R 1 . . H
    OB31  .6060(8)  .4841(10)  .9110(11)  .0590(16) Uani d . 1 . . O
    HB3A  .6120  .4774  .9645  .077 Uiso calc R 1 . . H
    CB41  .7512(9)  .5170(11)  .9548(12)  .0473(19) Uiso d . 1 . . C
    HB41  .7616  .5234 1.0237  .062 Uiso calc R 1 . . H
    OB41  .7520(8)  .6049(10)  .9387(11)  .0516(14) Uiso d . 1 . . O
    CB51  .8183(10)  .4820(11)  .9348(13)  .055(2) Uiso d . 1 . . C
    HB51  .8119  .4846  .8693  .071 Uiso calc R 1 . . H
    OB51  .8107(8)  .3887(10)  .9347(11)  .0593(15) Uiso d . 1 . . O
    CB61  .9038(10)  .5374(12) 1.0106(14)  .072(3) Uani d . 1 . . C
    HB6C  .9438  .5144  .9923  .093 Uiso calc R 1 . . H
    HB6D  .9117  .6012 1.0117  .093 Uiso calc R 1 . . H
    OB61  .9189(9)  .5333(11) 1.1078(12)  .085(2) Uani d . 1 . . O
    HB61  .9180  .4805 1.1089  .111 Uiso calc R 1 . . H
    CB12  .7812(9)  .6845(11) 1.0232(12)  .050(2) Uiso d . 1 . . C
    HB12  .7925  .6653 1.0826  .065 Uiso calc R 1 . . H
    CB22  .7137(10)  .7331(11) 1.0080(13)  .057(2) Uiso d . 1 . . C
    HB22  .7338  .7868 1.0675  .074 Uiso calc R 1 . . H
    OB22  .6403(9)  .6742(10)  .9983(12)  .0643(17) Uani d . 1 . . O
    HB2B  .6270  .6997 1.0401  .084 Uiso calc R 1 . . H
    CB32  .6993(9)  .7683(11)  .9197(12)  .053(2) Uiso d . 1 . . C
    HB32  .6792  .7158  .8590  .069 Uiso calc R 1 . . H
    OB32  .6390(9)  .8178(10)  .9088(12)  .0706(19) Uani d . 1 . . O
    HB3B  .5947  .7864  .8610  .092 Uiso calc R 1 . . H
    CB42  .7788(10)  .8301(11)  .9373(13)  .055(2) Uiso d . 1 . . C
    HB42  .7966  .8861  .9937  .072 Uiso calc R 1 . . H
    OB42  .7664(8)  .8536(10)  .8487(11)  .0528(14) Uiso d . 1 . . O
    CB52  .8465(10)  .7791(11)  .9569(13)  .060(2) Uiso d . 1 . . C
    HB52  .8303  .7276  .8966  .078 Uiso calc R 1 . . H
    OB52  .8545(8)  .7435(10) 1.0360(11)  .0568(15) Uiso d . 1 . . O
    CB62  .9304(10)  .8416(13)  .9842(15)  .087(4) Uani d . 1 . . C
    HB6E  .9713  .8072  .9961  .113 Uiso calc R 1 . . H
    HB6F  .9277  .8645  .9296  .113 Uiso calc R 1 . . H
    OB62  .9547(9)  .9168(11) 1.0709(14)  .119(4) Uani d . 1 . . O
    HB62  .9956  .9557 1.0793  .155 Uiso calc R 1 . . H
    CB13  .7876(10)  .9488(11)  .8575(13)  .053(2) Uiso d . 1 . . C
    HB13  .8019  .9865  .9251  .068 Uiso calc R 1 . . H
    CB23  .7114(10)  .9661(11)  .7832(13)  .055(2) Uiso d . 1 . . C
    HB23  .7254 1.0313  .7872  .071 Uiso calc R 1 . . H
    OB23  .6435(9)  .9478(10)  .8088(12)  .0652(17) Uani d . 1 . . O
    HB2C  .5993  .9376  .7597  .085 Uiso calc R 1 . . H
    CB33  .6887(9)  .9069(11)  .6783(12)  .052(2) Uiso d . 1 . . C
    HB33  .6744  .8413  .6727  .068 Uiso calc R 1 . . H
    OB33  .6190(8)  .9263(10)  .6092(11)  .0592(16) Uani d . 1 . . O
    HB3C  .5788  .8801  .5816  .077 Uiso calc R 1 . . H
    CB43  .7628(9)  .9306(11)  .6581(12)  .0466(19) Uiso d . 1 . . C
    HB43  .7727  .9940  .6557  .061 Uiso calc R 1 . . H
    OB43  .7406(9)  .8669(10)  .5618(11)  .0579(15) Uiso d . 1 . . O
    CB53  .8403(10)  .9211(11)  .7367(13)  .058(2) Uiso d . 1 . . C
    HB53  .8342  .8557  .7307  .075 Uiso calc R 1 . . H
    OB53  .8547(9)  .9723(10)  .8359(11)  .0581(15) Uiso d . 1 . . O
    CB63  .9191(10)  .9618(12)  .7289(14)  .068(3) Uani d . 1 . . C
    HB6G  .9674  .9586  .7837  .088 Uiso calc R 1 . . H
    HB6H  .9168  .9257  .6672  .088 Uiso calc R 1 . . H
    OB63  .9269(9) 1.0536(10)  .7313(13)  .086(2) Uani d . 1 . . O
    HB63  .9755 1.0796  .7469  .112 Uiso calc R 1 . . H
    CB14  .7539(10)  .9021(11)  .4904(13)  .059(2) Uiso d . 1 . . C
    HB14  .7715  .9698  .5161  .077 Uiso calc R 1 . . H
    CB24  .6718(10)  .8700(11)  .3969(13)  .056(2) Uiso d . 1 . . C
    HB24  .6802  .8971  .3486  .073 Uiso calc R 1 . . H
    OB24  .6102(9)  .9016(10)  .4170(11)  .0566(15) Uani d . 1 . . O
    HB2D  .6052  .8837  .4612  .074 Uiso calc R 1 . . H
    CB34  .6453(10)  .7664(11)  .3515(13)  .054(2) Uiso d . 1 . . C
    HB34  .6361  .7376  .3983  .071 Uiso calc R 1 . . H
    OB34  .5709(9)  .7364(10)  .2609(11)  .0630(17) Uani d . 1 . . O
    HB3D  .5659  .7792  .2378  .082 Uiso calc R 1 . . H
    CB44  .7162(9)  .7394(11)  .3329(12)  .051(2) Uiso d . 1 . . C
    HB44  .7239  .7656  .2837  .066 Uiso calc R 1 . . H
    OB44  .6930(8)  .6399(10)  .2949(11)  .0513(14) Uiso d . 1 . . O
    CB54  .7951(10)  .7729(11)  .4269(13)  .062(2) Uiso d . 1 . . C
    HB54  .7878  .7432  .4740  .080 Uiso calc R 1 . . H
    OB54  .8162(9)  .8718(10)  .4701(12)  .0670(17) Uiso d . 1 . . O
    CB64  .8687(11)  .7546(14)  .4129(16)  .095(4) Uani d . 1 . . C
    HB6I  .9189  .7852  .4749  .123 Uiso calc R 1 . . H
    HB6J  .8624  .6887  .3958  .123 Uiso calc R 1 . . H
    OB64  .8767(12)  .7857(13)  .3389(17)  .137(5) Uani d . 1 . . O
    HB64  .8899  .7480  .3055  .178 Uiso calc R 1 . . H
    CB15  .6911(9)  .6000(11)  .2006(12)  .050(2) Uiso d . 1 . . C
    HB15  .6967  .6479  .1696  .065 Uiso calc R 1 . . H
    CB25  .6085(9)  .5267(11)  .1350(12)  .050(2) Uiso d . 1 . . C
    HB25  .6072  .4988  .0705  .065 Uiso calc R 1 . . H
    OB25  .5416(9)  .5695(10)  .1190(11)  .0585(15) Uani d . 1 . . O
    HB2E  .5502  .6058  .1720  .076 Uiso calc R 1 . . H
    CB35  .5982(9)  .4528(11)  .1803(12)  .049(2) Uiso d . 1 . . C
    HB35  .5982  .4798  .2442  .064 Uiso calc R 1 . . H
    OB35  .5228(9)  .3823(10)  .1171(12)  .0677(18) Uani d . 1 . . O
    HB3E  .5113  .3512  .1491  .088 Uiso calc R 1 . . H
    CB45  .6712(9)  .4111(11)  .1979(12)  .049(2) Uiso d . 1 . . C
    HB45  .6671  .3771  .1335  .064 Uiso calc R 1 . . H
    OB45  .6639(9)  .3484(10)  .2510(11)  .0546(14) Uiso d . 1 . . O
    CB55  .7537(10)  .4858(11)  .2562(13)  .057(2) Uiso d . 1 . . C
    HB55  .7620  .5122  .3245  .074 Uiso calc R 1 . . H
    OB55  .7567(8)  .5583(10)  .2127(11)  .0521(14) Uiso d . 1 . . O
    CB65  .8266(10)  .4485(12)  .2591(14)  .071(3) Uani d . 1 . . C
    HB6K  .8777  .4990  .2942  .092 Uiso calc R 1 . . H
    HB6L  .8316  .4044  .2955  .092 Uiso calc R 1 . . H
    OB65  .8157(10)  .4045(11)  .1611(13)  .093(3) Uani d . 1 . . O
    HB65  .8443  .4395  .1462  .121 Uiso calc R 1 . . H
    CB16  .6692(10)  .2593(11)  .2160(13)  .062(2) Uiso d . 1 . . C
    HB16  .6699  .2503  .1514  .081 Uiso calc R 1 . . H
    CB26  .5926(10)  .1906(12)  .2032(13)  .064(3) Uiso d . 1 . . C
    HB26  .5956  .1281  .1772  .084 Uiso calc R 1 . . H
    OB26  .5183(9)  .2022(10)  .1313(12)  .077(2) Uani d . 1 . . O
    HB2F  .5150  .2544  .1515  .101 Uiso calc R 1 . . H
    CB36  .5910(10)  .2001(11)  .3001(13)  .056(2) Uiso d . 1 . . C
    HB36  .5872  .2618  .3272  .073 Uiso calc R 1 . . H
    OB36  .5188(9)  .1301(10)  .2855(12)  .0722(19) Uani d . 1 . . O
    HB3F  .5131  .1404  .3367  .094 Uiso calc R 1 . . H
    CB46  .6703(9)  .1866(11)  .3713(12)  .056(2) Uiso d . 1 . . C
    HB46  .6723  .1234  .3469  .073 Uiso calc R 1 . . H
    OB46  .6722(8)  .2033(10)  .4668(11)  .0523(14) Uiso d . 1 . . O
    CB56  .7461(10)  .2559(12)  .3807(13)  .066(3) Uiso d . 1 . . C
    HB56  .7474  .3191  .4116  .086 Uiso calc R 1 . . H
    OB56  .7409(9)  .2456(10)  .2824(12)  .0725(19) Uiso d . 1 . . O
    CB66  .8285(12)  .2373(18)  .4409(17)  .111(6) Uani d . 1 . . C
    HB66  .8339  .2454  .5083  .144 Uiso calc R 1 . . H
    OB66  .898(2)  .301(3)  .450(3)  .136(12) Uani d P  .38 . . O
    HB6Aa  .9048  .3520  .4861  .177 Uiso calc PR  .38 . . H
    OD66  .8251(14)  .145(2)  .401(2)  .130(7) Uani d P  .62 . . O
    CB17  .6802(9)  .1326(11)  .5117(12)  .050(2) Uiso d . 1 . . C
    HB17  .6752  .0761  .4632  .064 Uiso calc R 1 . . H
    CB27  .6089(9)  .1149(11)  .5388(12)  .0461(19) Uiso d . 1 . . C
    HB27  .6136  .0656  .5693  .060 Uiso calc R 1 . . H
    OB27  .5306(8)  .0851(10)  .4546(11)  .0585(15) Uani d . 1 . . O
    HB2G  .5345  .1055  .4114  .076 Uiso calc R 1 . . H
    CB37  .6177(9)  .2021(11)  .6167(12)  .051(2) Uiso d . 1 . . C
    HB37  .6138  .2525  .5879  .067 Uiso calc R 1 . . H
    OB37  .5514(9)  .1840(10)  .6437(12)  .0657(17) Uani d . 1 . . O
    HB3G  .5672  .2150  .7018  .085 Uiso calc R 1 . . H
    CB47  .7010(9)  .2283(11)  .7045(12)  .0478(19) Uiso d . 1 . . C
    HB47  .7034  .1820  .7390  .062 Uiso calc R 1 . . H
    OB47  .7112(9)  .3177(10)  .7705(11)  .0506(14) Uiso d . 1 . . O
    CB57  .7716(9)  .2388(11)  .6733(12)  .053(2) Uiso d . 1 . . C
    HB57  .7741  .2919  .6490  .068 Uiso calc R 1 . . H
    OB57  .7564(8)  .1569(10)  .5953(11)  .0531(14) Uiso d . 1 . . O
    CB67  .8564(10)  .2525(12)  .7596(13)  .067(3) Uani d . 1 . . C
    HB6Ab  .8979  .2544  .7350  .087 Uiso calc R 1 . . H
    HB6B  .8717  .3117  .8096  .087 Uiso calc R 1 . . H
    OB67  .8575(9)  .1826(10)  .8047(12)  .0712(19) Uani d . 1 . . O
    HB67  .8097  .1512  .7852  .093 Uiso calc R 1 . . H
    O21A  .4771(13)  .0740(12)  .7586(15)  .138(6) Uani d P  .79 A 1 O
    O22A  .394(2)  .9195(18)  .185(3)  .224(12) Uani d P  .83 B 1 O
    O23A  .3492(18)  .109(3)  .862(2)  .243(13) Uani d P  .87 C 1 O
    O24A  .4615(18)  .7725(15)  .0565(17)  .180(9) Uani d P  .85 D 1 O
    O26A  .558(3) 1.000(3)  -.002(3)  .44(4) Uani d P  .87 E 1 O
    O61A 1.0354(9)  .8538(11)  .2245(12)  .081(2) Uani d P  .97 F 1 O
    O63A  .0555(17)  .5444(18)  .824(2)  .178(9) Uani d P  .73 G 1 O
    O64A  .084(4)  .728(4)  .951(3)  .36(4) Uani d P  .62 H 1 O
    O65A  .1781(16) 1.0010(16)  .7187(18)  .178(7) Uani d P  .97 . . O
    O66Aa  .301(9)  .856(6)  .986(6)  .37(7) Uani d P  .37 I 3 O
    O66Ab  .0447(19)  .613(2)  .398(3)  .311(19) Uani d . 1 J 2 O
    O66Ac 1.063(2)  .816(3)  .683(4)  .178(14) Uani d P  .46 K 5 O
    O67A  .0639(11)  .1030(11)  .6947(16)  .123(4) Uani d P  .94 . . O
    O21B  .5062(14)  .2518(14)  .9386(14)  .162(7) Uani d P  .93 L 1 O
    O22B  .596(3)  .796(3)  .109(3)  .252(19) Uani d P  .72 M 1 O
    O23B  .6403(15)  .1096(17)  .924(2)  .240(13) Uani d P  .96 N 2 O
    O24B  .5463(17)  .9487(15)  .244(2)  .149(9) Uani d P  .61 O 1 O
    O26B  .414(2)  .020(2)  .018(2)  .211(13) Uani d P  .66 P 1 O
    O61B  .9991(14)  .3965(16)  .1347(18)  .155(6) Uani d P  .83 . . O
    O64B  .9637(9)  .6951(11)  .2572(13)  .095(3) Uani d . 1 Q 1 O
    O65B  .7914(12)  .2215(13)  .0794(15)  .122(4) Uani d P  .85 . . O
    O66Ba  .955(5)  .485(7)  .551(11)  .65(15) Uani d P  .43 R 1 O
    O66Bb  .909(6)  .205(8)  .272(6)  .42(7) Uani d P  .52 S 2 O
    O67B  .9016(11)  .2116(13)  .0015(13)  .110(3) Uani d P  .92 . . O
    OW3  .928(3) 1.084(4)  .532(4)  .30(2) Uani d P  .72 T 3 O
    OW5  .098(3)  .897(4)  .928(6)  .26(3) Uani d P  .46 U 2 O
    OW7  .035(8)  .404(9)  .453(12)  .65(10) Uani d P  .63 . . O
    OW9  .927(3)  .959(4)  .394(6)  .19(2) Uani d P  .36 . . O
    OW10  .984(3)  .993(3)  .493(3)  .28(3) Uani d P  .63 . . O
    OW11  .821(7) 1.059(9)  .296(11)  .54(7) Uiso d P  .69 . . O
    OE11  .799(7)  .086(7)  .180(8)  .35(4) Uiso d P  .51 . 1 O
    CE11  .857(4)  .948(4)  .227(5)  .175(18) Uiso d P  .51 . 1 C
    CE21  .873(7) 1.026(8)  .182(8)  .27(4) Uiso d P  .51 . 1 C
    O1a  .2055  .3542  .3711  .295 Uiso d PD  .50 V 1 O
    O2a  .1783  .4525  .2817  .287 Uiso d PD  .50 V 1 O
    C1a  .2293  .4089  .3282  .309 Uiso d PD  .50 V 1 C
    C2a  .3171  .4703  .3597  .307 Uiso d PD  .50 V 1 C
    H21a  .3257  .5304  .4041  .400 Uiso calc PR  .50 V 1 H
    H22a  .3208  .4794  .3011  .400 Uiso calc PR  .50 V 1 H
    C3a  .3874  .4282  .4128  .333 Uiso d PD  .50 V 1 C
    H31a  .3682  .3833  .4398  .432 Uiso calc PR  .50 V 1 H
    H32a  .4359  .4760  .4661  .432 Uiso calc PR  .50 V 1 H
    C4a  .4072  .3810  .3263  .288 Uiso d PD  .50 V 1 C
    H41a  .3622  .3253  .2818  .375 Uiso calc PR  .50 V 1 H
    H42a  .4100  .4226  .2883  .375 Uiso calc PR  .50 V 1 H
    C5a  .4849  .3571  .3626  .257 Uiso d PD  .50 V 1 C
    H51a  .5020  .3425  .3102  .334 Uiso calc PR  .50 V 1 H
    H52a  .4785  .3038  .3850  .334 Uiso calc PR  .50 V 1 H
    C6a  .5494  .4409  .4488  .292 Uiso d PD  .50 V 1 C
    H61a  .5235  .4896  .4593  .380 Uiso calc PR  .50 V 1 H
    H62a  .5937  .4640  .4328  .380 Uiso calc PR  .50 V 1 H
    C7a  .5869  .4145  .5469  .269 Uiso d PD  .50 V 1 C
    H71a  .5847  .3496  .5299  .350 Uiso calc PR  .50 V 1 H
    H72a  .5538  .4241  .5826  .350 Uiso calc PR  .50 V 1 H
    C8a  .6815  .4760  .6169  .298 Uiso d PD  .50 V 1 C
    H81a  .7145  .4362  .6420  .387 Uiso calc PR  .50 V 1 H
    H82a  .6835  .5207  .6736  .387 Uiso calc PR  .50 V 1 H
    C9a  .7234  .5308  .5619  .278 Uiso d PD  .50 V 1 C
    H91a  .7056  .5858  .5559  .362 Uiso calc PR  .50 V 1 H
    H92a  .7117  .4915  .4967  .362 Uiso calc PR  .50 V 1 H
    C10a  .8209  .5562  .6413  .344 Uiso d PD  .50 V 1 C
    H101a  .8277  .5258  .6915  .447 Uiso calc PR  .50 V 1 H
    H102a  .8544  .5392  .6082  .447 Uiso calc PR  .50 V 1 H
    C11a  .8436  .6618  .6869  .281 Uiso d PD  .50 V 1 C
    H111a  .8336  .6744  .7453  .365 Uiso calc PR  .50 V 1 H
    H112a  .8053  .6842  .6392  .365 Uiso calc PR  .50 V 1 H
    C12a  .9356  .7213  .7190  .276 Uiso d PD  .50 V 1 C
    O3a  .9842  .7692  .8079  .261 Uiso d PD  .50 V 1 O
    O4a  .9836  .7220  .6702  .301 Uiso d PD  .50 V 1 O
    O1b  .1702  .5433  .3770  .278 Uiso d PD  .50 W 2 O
    O2b  .1588  .4108  .2635  .276 Uiso d PD  .50 W 2 O
    C1b  .1989  .4816  .3446  .291 Uiso d PD  .50 W 2 C
    C2b  .2894  .4754  .3986  .260 Uiso d PD  .50 W 2 C
    H21b  .2879  .4114  .3933  .338 Uiso calc PR  .50 W 2 H
    H22b  .3217  .4965  .3663  .338 Uiso calc PR  .50 W 2 H
    C3b  .3293  .5313  .5033  .285 Uiso d PD  .50 W 2 C
    H31b  .2889  .5270  .5296  .370 Uiso calc PR  .50 W 2 H
    H32b  .3498  .5955  .5097  .370 Uiso calc PR  .50 W 2 H
    C4b  .4018  .4981  .5631  .305 Uiso d PD  .50 W 2 C
    H41b  .4059  .4453  .5194  .397 Uiso calc PR  .50 W 2 H
    H42b  .3920  .4790  .6143  .397 Uiso calc PR  .50 W 2 H
    C5b  .4852  .5782  .6123  .271 Uiso d PD  .50 W 2 C
    H51b  .4866  .6295  .6630  .353 Uiso calc PR  .50 W 2 H
    H52b  .4970  .6004  .5637  .353 Uiso calc PR  .50 W 2 H
    C6b  .5442  .5193  .6581  .296 Uiso d PD  .50 W 2 C
    H61b  .5521  .5239  .7252  .385 Uiso calc PR  .50 W 2 H
    H62b  .5216  .4548  .6173  .385 Uiso calc PR  .50 W 2 H
    C7b  .6283  .5645  .6582  .291 Uiso d PD  .50 W 2 C
    H71b  .6347  .6304  .6733  .378 Uiso calc PR  .50 W 2 H
    H72b  .6727  .5566  .7139  .378 Uiso calc PR  .50 W 2 H
    C8b  .6461  .5342  .5660  .291 Uiso d PD  .50 W 2 C
    H81b  .6624  .5870  .5467  .378 Uiso calc PR  .50 W 2 H
    H82b  .5975  .4893  .5097  .378 Uiso calc PR  .50 W 2 H
    C9b  .7213  .4892  .6045  .292 Uiso d PD  .50 W 2 C
    H91b  .7075  .4447  .6350  .379 Uiso calc PR  .50 W 2 H
    H92b  .7285  .4567  .5481  .379 Uiso calc PR  .50 W 2 H
    C10b  .8028  .5626  .6798  .299 Uiso d PD  .50 W 2 C
    H101b  .8456  .5340  .7096  .389 Uiso calc PR  .50 W 2 H
    H102b  .7950  .6018  .7322  .389 Uiso calc PR  .50 W 2 H
    C11b  .8272  .6199  .6186  .321 Uiso d PD  .50 W 2 C
    H111b  .7804  .6371  .5763  .417 Uiso calc PR  .50 W 2 H
    H112b  .8496  .5867  .5784  .417 Uiso calc PR  .50 W 2 H
    C12b  .8970  .7077  .7074  .295 Uiso d PD  .50 W 2 C
    O3b  .9298  .7657  .6781  .321 Uiso d PD  .50 W 2 O
    O4b  .9266  .7114  .8001  .261 Uiso d PD  .50 W 2 O
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    CA11 OA51 . 1.394(12) ?
    CA11 OA47 . 1.402(11) ?
    CA11 CA21 . 1.527(13) ?
    CA21 OA21 . 1.402(12) ?
    CA21 CA31 . 1.544(13) ?
    CA31 OA31 . 1.421(11) ?
    CA31 CA41 . 1.503(13) ?
    CA41 OA41 . 1.450(12) ?
    CA41 CA51 . 1.538(14) ?
    OA41 CA12 . 1.419(11) ?
    CA51 OA51 . 1.441(12) ?
    CA51 CA61 . 1.497(15) ?
    CA61 OA61 . 1.424(15) ?
    CA12 OA52 . 1.415(12) ?
    CA12 CA22 . 1.521(14) ?
    CA22 OA22 . 1.391(12) ?
    CA22 CA32 . 1.532(14) ?
    CA32 OA32 . 1.422(12) ?
    CA32 CA42 . 1.511(14) ?
    CA42 OA42 . 1.424(12) ?
    CA42 CA52 . 1.514(14) ?
    OA42 CA13 . 1.425(12) ?
    CA52 OA52 . 1.434(12) ?
    CA52 CA62 . 1.62(2) ?
    CA62 OA62 . 1.327(17) ?
    CA13 OA53 . 1.417(11) ?
    CA13 CA23 . 1.477(14) ?
    CA23 OA23 . 1.439(12) ?
    CA23 CA33 . 1.519(13) ?
    CA33 OA33 . 1.440(11) ?
    CA33 CA43 . 1.507(13) ?
    CA43 OA43 . 1.452(11) ?
    CA43 CA53 . 1.503(13) ?
    OA43 CA14 . 1.419(11) ?
    CA53 OA53 . 1.451(12) ?
    CA53 CA63 . 1.529(14) ?
    CA63 OA63 . 1.442(14) ?
    CA14 OA54 . 1.414(11) ?
    CA14 CA24 . 1.484(13) ?
    CA24 OA24 . 1.432(11) ?
    CA24 CA34 . 1.522(13) ?
    CA34 OA34 . 1.434(11) ?
    CA34 CA44 . 1.518(13) ?
    CA44 OA44 . 1.440(10) ?
    CA44 CA54 . 1.498(13) ?
    OA44 CA15 . 1.418(11) ?
    CA54 OA54 . 1.433(12) ?
    CA54 CA64 . 1.527(14) ?
    CA64 OA64 . 1.416(17) ?
    CA15 OA55 . 1.404(11) ?
    CA15 CA25 . 1.505(12) ?
    CA25 OA25 . 1.429(10) ?
    CA25 CA35 . 1.507(12) ?
    CA35 OA35 . 1.431(11) ?
    CA35 CA45 . 1.498(12) ?
    CA45 OA45 . 1.432(11) ?
    CA45 CA55 . 1.531(13) ?
    OA45 CA16 . 1.428(12) ?
    CA55 OA55 . 1.443(12) ?
    CA55 CA65 . 1.535(14) ?
    CA65 OA65 . 1.442(14) ?
    CA16 OA56 . 1.387(13) ?
    CA16 CA26 . 1.529(14) ?
    CA26 OA26 . 1.420(12) ?
    CA26 CA36 . 1.521(14) ?
    CA36 OA36 . 1.445(12) ?
    CA36 CA46 . 1.506(13) ?
    CA46 OA46 . 1.429(11) ?
    CA46 CA56 . 1.520(15) ?
    OA46 CA17 . 1.415(11) ?
    CA56 OA56 . 1.467(13) ?
    CA56 CA66 . 1.492(18) ?
    CA66 OA66 . 1.42(3) ?
    CA66 OC66 . 1.46(3) ?
    CA17 OA57 . 1.394(11) ?
    CA17 CA27 . 1.533(13) ?
    CA27 OA27 . 1.438(11) ?
    CA27 CA37 . 1.501(13) ?
    CA37 OA37 . 1.439(11) ?
    CA37 CA47 . 1.501(13) ?
    CA47 OA47 . 1.444(11) ?
    CA47 CA57 . 1.536(13) ?
    CA57 OA57 . 1.443(11) ?
    CA57 CA67 . 1.515(14) ?
    CA67 OA67 . 1.423(14) ?
    CB11 OB51 . 1.404(12) ?
    CB11 OB47 . 1.420(12) ?
    CB11 CB21 . 1.533(13) ?
    CB21 OB21 . 1.405(11) ?
    CB21 CB31 . 1.528(13) ?
    CB31 OB31 . 1.431(11) ?
    CB31 CB41 . 1.510(13) ?
    CB41 OB41 . 1.436(11) ?
    CB41 CB51 . 1.526(13) ?
    OB41 CB12 . 1.420(11) ?
    CB51 OB51 . 1.427(12) ?
    CB51 CB61 . 1.484(15) ?
    CB61 OB61 . 1.431(16) ?
    CB12 OB52 . 1.400(11) ?
    CB12 CB22 . 1.516(13) ?
    CB22 OB22 . 1.418(12) ?
    CB22 CB32 . 1.523(14) ?
    CB32 OB32 . 1.421(12) ?
    CB32 CB42 . 1.482(14) ?
    CB42 OB42 . 1.433(12) ?
    CB42 CB52 . 1.543(14) ?
    OB42 CB13 . 1.421(12) ?
    CB52 OB52 . 1.413(12) ?
    CB52 CB62 . 1.506(14) ?
    CB62 OB62 . 1.42(2) ?
    CB13 OB53 . 1.399(11) ?
    CB13 CB23 . 1.524(13) ?
    CB23 OB23 . 1.443(12) ?
    CB23 CB33 . 1.520(13) ?
    CB33 OB33 . 1.430(11) ?
    CB33 CB43 . 1.507(13) ?
    CB43 OB43 . 1.442(11) ?
    CB43 CB53 . 1.512(13) ?
    OB43 CB14 . 1.414(12) ?
    CB53 OB53 . 1.453(12) ?
    CB53 CB63 . 1.528(14) ?
    CB63 OB63 . 1.395(13) ?
    CB14 OB54 . 1.414(12) ?
    CB14 CB24 . 1.516(14) ?
    CB24 OB24 . 1.411(12) ?
    CB24 CB34 . 1.507(14) ?
    CB34 OB34 . 1.419(12) ?
    CB34 CB44 . 1.531(13) ?
    CB44 OB44 . 1.442(11) ?
    CB44 CB54 . 1.487(14) ?
    OB44 CB15 . 1.431(11) ?
    CB54 OB54 . 1.443(13) ?
    CB54 CB64 . 1.500(16) ?
    CB64 OB64 . 1.38(2) ?
    CB15 OB55 . 1.422(11) ?
    CB15 CB25 . 1.513(13) ?
    CB25 OB25 . 1.448(11) ?
    CB25 CB35 . 1.491(13) ?
    CB35 OB35 . 1.412(12) ?
    CB35 CB45 . 1.531(12) ?
    CB45 OB45 . 1.424(11) ?
    CB45 CB55 . 1.515(13) ?
    OB45 CB16 . 1.400(12) ?
    CB55 OB55 . 1.433(11) ?
    CB55 CB65 . 1.523(14) ?
    CB65 OB65 . 1.430(15) ?
    CB16 OB56 . 1.393(13) ?
    CB16 CB26 . 1.519(15) ?
    CB26 OB26 . 1.444(13) ?
    CB26 CB36 . 1.479(14) ?
    CB36 OB36 . 1.462(12) ?
    CB36 CB46 . 1.514(14) ?
    CB46 OB46 . 1.422(12) ?
    CB46 CB56 . 1.535(15) ?
    OB46 CB17 . 1.419(11) ?
    CB56 OB56 . 1.450(13) ?
    CB56 CB66 . 1.538(18) ?
    CB66 OD66 . 1.40(3) ?
    CB66 OB66 . 1.41(4) ?
    CB17 OB57 . 1.389(11) ?
    CB17 CB27 . 1.515(12) ?
    CB27 OB27 . 1.410(11) ?
    CB27 CB37 . 1.530(13) ?
    CB37 OB37 . 1.430(11) ?
    CB37 CB47 . 1.494(12) ?
    CB47 OB47 . 1.457(11) ?
    CB47 CB57 . 1.537(12) ?
    CB57 OB57 . 1.438(11) ?
    CB57 CB67 . 1.533(14) ?
    CB67 OB67 . 1.409(14) ?
    OW9 OW10 . 1.37(7) ?
    OW11 CE11 . 2.15(14) ?
    OE11 CE21 1_545 1.8(2) ?
    CE11 CE21 . 1.56(14) ?
    CE21 OE11 1_565 1.8(2) ?
    O1 C1 . 1.3016 ?
    O2 C1 . 1.3175 ?
    C1 C2 . 1.5387 ?
    C2 C3 . 1.5603 ?
    C3 C4 . 1.5735 ?
    C4 C5 . 1.4484 ?
    C5 C6 . 1.5228 ?
    C6 C7 . 1.5746 ?
    C7 C8 . 1.6031 ?
    C8 C9 . 1.6224 ?
    C9 C10 . 1.6284 ?
    C10 C11 . 1.5408 ?
    C11 C12 . 1.5904 ?
    C12 O3 . 1.2583 ?
    C12 O4 . 1.3594 ?
    O1 C1 . 1.2632 ?
    O2 C1 . 1.3029 ?
    C1 C2 . 1.5590 ?
    C2 C3 . 1.4577 ?
    C3 C4 . 1.5303 ?
    C4 C5 . 1.5697 ?
    C5 C6 . 1.5840 ?
    C6 C7 . 1.5728 ?
    C7 C8 . 1.5678 ?
    C8 C9 . 1.6062 ?
    C9 C10 . 1.5267 ?
    C10 C11 . 1.5641 ?
    C11 C12 . 1.5991 ?
    C12 O3 . 1.2568 ?
    C12 O4 . 1.2978 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    OA51 CA11 OA47 . . 112.2(7) ?
    OA51 CA11 CA21 . . 109.8(8) ?
    OA47 CA11 CA21 . . 108.9(8) ?
    OA21 CA21 CA11 . . 110.7(8) ?
    OA21 CA21 CA31 . . 111.3(8) ?
    CA11 CA21 CA31 . . 108.7(8) ?
    OA31 CA31 CA41 . . 109.3(7) ?
    OA31 CA31 CA21 . . 109.8(8) ?
    CA41 CA31 CA21 . . 107.8(8) ?
    OA41 CA41 CA31 . . 106.9(7) ?
    OA41 CA41 CA51 . . 109.2(7) ?
    CA31 CA41 CA51 . . 110.5(8) ?
    CA12 OA41 CA41 . . 118.1(7) ?
    OA51 CA51 CA61 . . 105.3(8) ?
    OA51 CA51 CA41 . . 110.2(8) ?
    CA61 CA51 CA41 . . 111.9(9) ?
    CA11 OA51 CA51 . . 115.5(7) ?
    OA61 CA61 CA51 . . 111.6(9) ?
    OA52 CA12 OA41 . . 110.2(7) ?
    OA52 CA12 CA22 . . 110.9(8) ?
    OA41 CA12 CA22 . . 108.3(7) ?
    OA22 CA22 CA12 . . 110.6(8) ?
    OA22 CA22 CA32 . . 113.4(8) ?
    CA12 CA22 CA32 . . 108.6(8) ?
    OA32 CA32 CA42 . . 108.8(8) ?
    OA32 CA32 CA22 . . 109.2(8) ?
    CA42 CA32 CA22 . . 109.8(8) ?
    OA42 CA42 CA32 . . 107.5(8) ?
    OA42 CA42 CA52 . . 108.7(8) ?
    CA32 CA42 CA52 . . 110.9(8) ?
    CA13 OA42 CA42 . . 119.5(7) ?
    OA52 CA52 CA42 . . 111.3(8) ?
    OA52 CA52 CA62 . . 103.4(9) ?
    CA42 CA52 CA62 . . 110.1(9) ?
    CA12 OA52 CA52 . . 114.9(7) ?
    OA62 CA62 CA52 . . 107.4(15) ?
    OA53 CA13 OA42 . . 110.4(7) ?
    OA53 CA13 CA23 . . 110.8(8) ?
    OA42 CA13 CA23 . . 108.6(8) ?
    OA23 CA23 CA13 . . 111.3(8) ?
    OA23 CA23 CA33 . . 112.0(8) ?
    CA13 CA23 CA33 . . 109.1(8) ?
    OA33 CA33 CA43 . . 108.6(7) ?
    OA33 CA33 CA23 . . 109.0(7) ?
    CA43 CA33 CA23 . . 107.9(8) ?
    OA43 CA43 CA53 . . 108.7(7) ?
    OA43 CA43 CA33 . . 105.9(7) ?
    CA53 CA43 CA33 . . 110.5(8) ?
    CA14 OA43 CA43 . . 117.3(7) ?
    OA53 CA53 CA43 . . 111.0(7) ?
    OA53 CA53 CA63 . . 104.7(8) ?
    CA43 CA53 CA63 . . 113.2(8) ?
    CA13 OA53 CA53 . . 114.0(7) ?
    OA63 CA63 CA53 . . 110.0(8) ?
    OA54 CA14 OA43 . . 110.4(7) ?
    OA54 CA14 CA24 . . 110.8(7) ?
    OA43 CA14 CA24 . . 109.3(7) ?
    OA24 CA24 CA14 . . 110.2(7) ?
    OA24 CA24 CA34 . . 110.6(7) ?
    CA14 CA24 CA34 . . 111.2(7) ?
    OA34 CA34 CA44 . . 109.9(7) ?
    OA34 CA34 CA24 . . 110.8(7) ?
    CA44 CA34 CA24 . . 107.3(7) ?
    OA44 CA44 CA54 . . 110.6(7) ?
    OA44 CA44 CA34 . . 107.5(7) ?
    CA54 CA44 CA34 . . 110.1(7) ?
    CA15 OA44 CA44 . . 118.8(6) ?
    OA54 CA54 CA44 . . 110.3(7) ?
    OA54 CA54 CA64 . . 107.0(8) ?
    CA44 CA54 CA64 . . 112.0(8) ?
    CA14 OA54 CA54 . . 113.5(7) ?
    OA64 CA64 CA54 . . 110.3(10) ?
    OA55 CA15 OA44 . . 112.5(7) ?
    OA55 CA15 CA25 . . 111.1(7) ?
    OA44 CA15 CA25 . . 108.3(7) ?
    OA25 CA25 CA15 . . 111.9(7) ?
    OA25 CA25 CA35 . . 112.2(7) ?
    CA15 CA25 CA35 . . 108.8(7) ?
    OA35 CA35 CA45 . . 109.3(7) ?
    OA35 CA35 CA25 . . 111.4(7) ?
    CA45 CA35 CA25 . . 110.4(7) ?
    OA45 CA45 CA35 . . 107.4(7) ?
    OA45 CA45 CA55 . . 109.4(7) ?
    CA35 CA45 CA55 . . 111.9(7) ?
    CA16 OA45 CA45 . . 118.7(7) ?
    OA55 CA55 CA45 . . 110.9(7) ?
    OA55 CA55 CA65 . . 105.2(8) ?
    CA45 CA55 CA65 . . 112.1(8) ?
    CA15 OA55 CA55 . . 113.4(7) ?
    OA65 CA65 CA55 . . 111.3(8) ?
    OA56 CA16 OA45 . . 111.3(8) ?
    OA56 CA16 CA26 . . 111.0(8) ?
    OA45 CA16 CA26 . . 107.8(8) ?
    OA26 CA26 CA36 . . 111.1(8) ?
    OA26 CA26 CA16 . . 111.4(8) ?
    CA36 CA26 CA16 . . 108.6(8) ?
    OA36 CA36 CA46 . . 110.2(8) ?
    OA36 CA36 CA26 . . 109.0(8) ?
    CA46 CA36 CA26 . . 109.1(8) ?
    OA46 CA46 CA36 . . 108.1(7) ?
    OA46 CA46 CA56 . . 108.0(7) ?
    CA36 CA46 CA56 . . 110.4(8) ?
    CA17 OA46 CA46 . . 117.7(7) ?
    OA56 CA56 CA66 . . 105.0(10) ?
    OA56 CA56 CA46 . . 108.3(8) ?
    CA66 CA56 CA46 . . 114.4(10) ?
    CA16 OA56 CA56 . . 114.0(8) ?
    OA66 CA66 OC66 . . 116(2) ?
    OA66 CA66 CA56 . . 111.9(16) ?
    OC66 CA66 CA56 . . 110.6(15) ?
    OA57 CA17 OA46 . . 112.0(7) ?
    OA57 CA17 CA27 . . 109.4(7) ?
    OA46 CA17 CA27 . . 108.0(7) ?
    OA27 CA27 CA37 . . 111.9(7) ?
    OA27 CA27 CA17 . . 109.8(7) ?
    CA37 CA27 CA17 . . 109.4(7) ?
    OA37 CA37 CA27 . . 108.8(7) ?
    OA37 CA37 CA47 . . 110.8(7) ?
    CA27 CA37 CA47 . . 108.7(8) ?
    OA47 CA47 CA37 . . 108.6(7) ?
    OA47 CA47 CA57 . . 107.9(7) ?
    CA37 CA47 CA57 . . 111.4(7) ?
    CA11 OA47 CA47 . . 117.5(7) ?
    OA57 CA57 CA67 . . 106.5(8) ?
    OA57 CA57 CA47 . . 110.3(7) ?
    CA67 CA57 CA47 . . 112.8(8) ?
    CA17 OA57 CA57 . . 114.8(7) ?
    OA67 CA67 CA57 . . 112.2(9) ?
    OB51 CB11 OB47 . . 110.4(7) ?
    OB51 CB11 CB21 . . 110.4(7) ?
    OB47 CB11 CB21 . . 107.7(7) ?
    OB21 CB21 CB31 . . 111.5(8) ?
    OB21 CB21 CB11 . . 110.3(8) ?
    CB31 CB21 CB11 . . 108.8(7) ?
    OB31 CB31 CB41 . . 108.6(7) ?
    OB31 CB31 CB21 . . 109.7(7) ?
    CB41 CB31 CB21 . . 108.2(7) ?
    OB41 CB41 CB31 . . 107.2(7) ?
    OB41 CB41 CB51 . . 109.7(7) ?
    CB31 CB41 CB51 . . 111.0(7) ?
    CB12 OB41 CB41 . . 117.9(7) ?
    OB51 CB51 CB61 . . 106.9(8) ?
    OB51 CB51 CB41 . . 111.1(7) ?
    CB61 CB51 CB41 . . 112.7(8) ?
    CB11 OB51 CB51 . . 116.4(7) ?
    OB61 CB61 CB51 . . 111.8(9) ?
    OB52 CB12 OB41 . . 110.3(7) ?
    OB52 CB12 CB22 . . 110.7(7) ?
    OB41 CB12 CB22 . . 108.4(7) ?
    OB22 CB22 CB12 . . 110.6(8) ?
    OB22 CB22 CB32 . . 113.2(8) ?
    CB12 CB22 CB32 . . 109.6(8) ?
    OB32 CB32 CB42 . . 109.7(7) ?
    OB32 CB32 CB22 . . 109.4(8) ?
    CB42 CB32 CB22 . . 109.2(8) ?
    OB42 CB42 CB32 . . 108.4(8) ?
    OB42 CB42 CB52 . . 107.4(7) ?
    CB32 CB42 CB52 . . 110.1(8) ?
    CB13 OB42 CB42 . . 118.0(7) ?
    OB52 CB52 CB62 . . 107.7(9) ?
    OB52 CB52 CB42 . . 110.5(8) ?
    CB62 CB52 CB42 . . 112.1(9) ?
    CB12 OB52 CB52 . . 115.2(7) ?
    OB62 CB62 CB52 . . 109.7(11) ?
    OB53 CB13 OB42 . . 111.2(7) ?
    OB53 CB13 CB23 . . 109.4(7) ?
    OB42 CB13 CB23 . . 107.4(7) ?
    OB23 CB23 CB13 . . 109.7(7) ?
    OB23 CB23 CB33 . . 111.9(8) ?
    CB13 CB23 CB33 . . 109.6(8) ?
    OB33 CB33 CB43 . . 110.2(7) ?
    OB33 CB33 CB23 . . 109.0(7) ?
    CB43 CB33 CB23 . . 108.2(7) ?
    OB43 CB43 CB33 . . 105.8(7) ?
    OB43 CB43 CB53 . . 110.6(7) ?
    CB33 CB43 CB53 . . 111.8(7) ?
    CB14 OB43 CB43 . . 118.7(7) ?
    OB53 CB53 CB43 . . 111.0(7) ?
    OB53 CB53 CB63 . . 104.9(8) ?
    CB43 CB53 CB63 . . 112.5(8) ?
    CB13 OB53 CB53 . . 114.5(7) ?
    OB63 CB63 CB53 . . 110.7(8) ?
    OB43 CB14 OB54 . . 111.1(8) ?
    OB43 CB14 CB24 . . 107.7(8) ?
    OB54 CB14 CB24 . . 110.9(8) ?
    OB24 CB24 CB34 . . 111.7(8) ?
    OB24 CB24 CB14 . . 110.8(8) ?
    CB34 CB24 CB14 . . 110.7(8) ?
    OB34 CB34 CB24 . . 110.9(8) ?
    OB34 CB34 CB44 . . 110.3(8) ?
    CB24 CB34 CB44 . . 107.5(8) ?
    OB44 CB44 CB54 . . 109.2(7) ?
    OB44 CB44 CB34 . . 107.6(7) ?
    CB54 CB44 CB34 . . 110.8(8) ?
    CB15 OB44 CB44 . . 116.9(7) ?
    OB54 CB54 CB44 . . 110.2(8) ?
    OB54 CB54 CB64 . . 105.9(9) ?
    CB44 CB54 CB64 . . 113.7(9) ?
    CB14 OB54 CB54 . . 113.9(8) ?
    OB64 CB64 CB54 . . 111.7(12) ?
    OB55 CB15 OB44 . . 110.4(7) ?
    OB55 CB15 CB25 . . 109.1(7) ?
    OB44 CB15 CB25 . . 108.3(7) ?
    OB25 CB25 CB35 . . 110.8(7) ?
    OB25 CB25 CB15 . . 109.3(7) ?
    CB35 CB25 CB15 . . 110.9(7) ?
    OB35 CB35 CB25 . . 111.0(7) ?
    OB35 CB35 CB45 . . 109.2(7) ?
    CB25 CB35 CB45 . . 108.9(7) ?
    OB45 CB45 CB55 . . 110.9(7) ?
    OB45 CB45 CB35 . . 107.0(7) ?
    CB55 CB45 CB35 . . 111.0(7) ?
    CB16 OB45 CB45 . . 118.3(7) ?
    OB55 CB55 CB45 . . 111.9(7) ?
    OB55 CB55 CB65 . . 106.0(8) ?
    CB45 CB55 CB65 . . 112.0(8) ?
    CB15 OB55 CB55 . . 114.3(7) ?
    OB65 CB65 CB55 . . 111.5(9) ?
    OB56 CB16 OB45 . . 111.2(8) ?
    OB56 CB16 CB26 . . 109.9(9) ?
    OB45 CB16 CB26 . . 108.0(8) ?
    OB26 CB26 CB36 . . 111.9(9) ?
    OB26 CB26 CB16 . . 109.9(8) ?
    CB36 CB26 CB16 . . 110.7(9) ?
    OB36 CB36 CB26 . . 109.1(8) ?
    OB36 CB36 CB46 . . 109.9(8) ?
    CB26 CB36 CB46 . . 109.0(8) ?
    OB46 CB46 CB36 . . 109.2(8) ?
    OB46 CB46 CB56 . . 108.4(8) ?
    CB36 CB46 CB56 . . 109.7(8) ?
    CB17 OB46 CB46 . . 118.6(7) ?
    OB56 CB56 CB46 . . 109.1(8) ?
    OB56 CB56 CB66 . . 105.7(10) ?
    CB46 CB56 CB66 . . 112.2(10) ?
    CB16 OB56 CB56 . . 114.2(8) ?
    OD66 CB66 OB66 . . 113(2) ?
    OD66 CB66 CB56 . . 110.2(15) ?
    OB66 CB66 CB56 . . 113(2) ?
    OB57 CB17 OB46 . . 111.9(7) ?
    OB57 CB17 CB27 . . 110.8(7) ?
    OB46 CB17 CB27 . . 107.3(7) ?
    OB27 CB27 CB17 . . 112.2(7) ?
    OB27 CB27 CB37 . . 111.9(7) ?
    CB17 CB27 CB37 . . 109.1(7) ?
    OB37 CB37 CB47 . . 111.6(7) ?
    OB37 CB37 CB27 . . 108.8(7) ?
    CB47 CB37 CB27 . . 109.0(7) ?
    OB47 CB47 CB37 . . 107.1(7) ?
    OB47 CB47 CB57 . . 108.2(7) ?
    CB37 CB47 CB57 . . 111.3(7) ?
    CB11 OB47 CB47 . . 117.0(7) ?
    OB57 CB57 CB67 . . 107.1(7) ?
    OB57 CB57 CB47 . . 110.1(7) ?
    CB67 CB57 CB47 . . 112.2(8) ?
    CB17 OB57 CB57 . . 114.7(6) ?
    OB67 CB67 CB57 . . 113.6(8) ?
    CE21 CE11 OW11 . . 75(6) ?
    OE11 CE21 CE11 1_565 . 107(10) ?
    O1 C1 O2 . . 119.4 ?
    O1 C1 C2 . . 129.0 ?
    O2 C1 C2 . . 104.8 ?
    C1 C2 C3 . . 112.9 ?
    C2 C3 C4 . . 102.7 ?
    C5 C4 C3 . . 112.6 ?
    C4 C5 C6 . . 106.9 ?
    C5 C6 C7 . . 110.5 ?
    C6 C7 C8 . . 110.7 ?
    C7 C8 C9 . . 114.2 ?
    C8 C9 C10 . . 99.0 ?
    C11 C10 C9 . . 102.0 ?
    C10 C11 C12 . . 118.1 ?
    O3 C12 O4 . . 105.1 ?
    O3 C12 C11 . . 122.0 ?
    O4 C12 C11 . . 132.0 ?
    O1 C1 O2 . . 127.1 ?
    O1 C1 C2 . . 125.1 ?
    O2 C1 C2 . . 107.8 ?
    C3 C2 C1 . . 111.2 ?
    C2 C3 C4 . . 110.5 ?
    C3 C4 C5 . . 109.7 ?
    C4 C5 C6 . . 96.1 ?
    C7 C6 C5 . . 103.5 ?
    C8 C7 C6 . . 122.6 ?
    C7 C8 C9 . . 103.9 ?
    C10 C9 C8 . . 111.6 ?
    C9 C10 C11 . . 105.1 ?
    C10 C11 C12 . . 100.0 ?
    O3 C12 O4 . . 122.6 ?
    O3 C12 C11 . . 113.5 ?
    O4 C12 C11 . . 122.9 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    OA51 CA11 CA21 OA21 . . . . -177.9(7) ?
    OA47 CA11 CA21 OA21 . . . . 58.8(10) ?
    OA51 CA11 CA21 CA31 . . . . 59.5(10) ?
    OA47 CA11 CA21 CA31 . . . . -63.8(10) ?
    OA21 CA21 CA31 OA31 . . . . 59.5(10) ?
    CA11 CA21 CA31 OA31 . . . . -178.3(7) ?
    OA21 CA21 CA31 CA41 . . . . 178.5(7) ?
    CA11 CA21 CA31 CA41 . . . . -59.2(10) ?
    OA31 CA31 CA41 OA41 . . . . -64.9(9) ?
    CA21 CA31 CA41 OA41 . . . . 175.7(7) ?
    OA31 CA31 CA41 CA51 . . . . 176.3(7) ?
    CA21 CA31 CA41 CA51 . . . . 57.0(10) ?
    CA31 CA41 OA41 CA12 . . . . 129.4(8) ?
    CA51 CA41 OA41 CA12 . . . . -111.0(8) ?
    OA41 CA41 CA51 OA51 . . . . -171.4(7) ?
    CA31 CA41 CA51 OA51 . . . . -54.1(10) ?
    OA41 CA41 CA51 CA61 . . . . 71.7(11) ?
    CA31 CA41 CA51 CA61 . . . . -171.0(8) ?
    OA47 CA11 OA51 CA51 . . . . 62.1(10) ?
    CA21 CA11 OA51 CA51 . . . . -59.2(10) ?
    CA61 CA51 OA51 CA11 . . . . 176.9(8) ?
    CA41 CA51 OA51 CA11 . . . . 56.0(10) ?
    OA51 CA51 CA61 OA61 . . . . -57.0(11) ?
    CA41 CA51 CA61 OA61 . . . . 62.7(12) ?
    CA41 OA41 CA12 OA52 . . . . 116.3(8) ?
    CA41 OA41 CA12 CA22 . . . . -122.3(8) ?
    OA52 CA12 CA22 OA22 . . . . -177.5(7) ?
    OA41 CA12 CA22 OA22 . . . . 61.5(10) ?
    OA52 CA12 CA22 CA32 . . . . 57.5(10) ?
    OA41 CA12 CA22 CA32 . . . . -63.5(10) ?
    OA22 CA22 CA32 OA32 . . . . 61.0(11) ?
    CA12 CA22 CA32 OA32 . . . . -175.7(8) ?
    OA22 CA22 CA32 CA42 . . . . -179.8(8) ?
    CA12 CA22 CA32 CA42 . . . . -56.5(10) ?
    OA32 CA32 CA42 OA42 . . . . -67.1(9) ?
    CA22 CA32 CA42 OA42 . . . . 173.4(7) ?
    OA32 CA32 CA42 CA52 . . . . 174.2(8) ?
    CA22 CA32 CA42 CA52 . . . . 54.7(11) ?
    CA32 CA42 OA42 CA13 . . . . 124.7(8) ?
    CA52 CA42 OA42 CA13 . . . . -115.2(9) ?
    OA42 CA42 CA52 OA52 . . . . -170.6(7) ?
    CA32 CA42 CA52 OA52 . . . . -52.6(11) ?
    OA42 CA42 CA52 CA62 . . . . 75.4(13) ?
    CA32 CA42 CA52 CA62 . . . . -166.6(11) ?
    OA41 CA12 OA52 CA52 . . . . 61.6(10) ?
    CA22 CA12 OA52 CA52 . . . . -58.3(10) ?
    CA42 CA52 OA52 CA12 . . . . 55.3(10) ?
    CA62 CA52 OA52 CA12 . . . . 173.4(10) ?
    OA52 CA52 CA62 OA62 . . . . 63.4(17) ?
    CA42 CA52 CA62 OA62 . . . . -177.6(13) ?
    CA42 OA42 CA13 OA53 . . . . 112.3(8) ?
    CA42 OA42 CA13 CA23 . . . . -126.0(8) ?
    OA53 CA13 CA23 OA23 . . . . -175.7(7) ?
    OA42 CA13 CA23 OA23 . . . . 62.9(10) ?
    OA53 CA13 CA23 CA33 . . . . 60.2(10) ?
    OA42 CA13 CA23 CA33 . . . . -61.3(10) ?
    OA23 CA23 CA33 OA33 . . . . 58.4(10) ?
    CA13 CA23 CA33 OA33 . . . . -177.9(8) ?
    OA23 CA23 CA33 CA43 . . . . 176.2(8) ?
    CA13 CA23 CA33 CA43 . . . . -60.1(10) ?
    OA33 CA33 CA43 OA43 . . . . -67.1(9) ?
    CA23 CA33 CA43 OA43 . . . . 174.8(7) ?
    OA33 CA33 CA43 CA53 . . . . 175.3(7) ?
    CA23 CA33 CA43 CA53 . . . . 57.2(10) ?
    CA53 CA43 OA43 CA14 . . . . -108.3(8) ?
    CA33 CA43 OA43 CA14 . . . . 132.9(7) ?
    OA43 CA43 CA53 OA53 . . . . -169.6(7) ?
    CA33 CA43 CA53 OA53 . . . . -53.7(10) ?
    OA43 CA43 CA53 CA63 . . . . 73.1(10) ?
    CA33 CA43 CA53 CA63 . . . . -171.1(8) ?
    OA42 CA13 OA53 CA53 . . . . 62.7(9) ?
    CA23 CA13 OA53 CA53 . . . . -57.6(10) ?
    CA43 CA53 OA53 CA13 . . . . 54.0(10) ?
    CA63 CA53 OA53 CA13 . . . . 176.5(7) ?
    OA53 CA53 CA63 OA63 . . . . -68.3(10) ?
    CA43 CA53 CA63 OA63 . . . . 52.7(11) ?
    CA43 OA43 CA14 OA54 . . . . 114.8(8) ?
    CA43 OA43 CA14 CA24 . . . . -123.1(8) ?
    OA54 CA14 CA24 OA24 . . . . 179.8(7) ?
    OA43 CA14 CA24 OA24 . . . . 57.9(9) ?
    OA54 CA14 CA24 CA34 . . . . 56.8(10) ?
    OA43 CA14 CA24 CA34 . . . . -65.1(9) ?
    OA24 CA24 CA34 OA34 . . . . 61.0(9) ?
    CA14 CA24 CA34 OA34 . . . . -176.2(7) ?
    OA24 CA24 CA34 CA44 . . . . -178.9(7) ?
    CA14 CA24 CA34 CA44 . . . . -56.2(9) ?
    OA34 CA34 CA44 OA44 . . . . -62.2(9) ?
    CA24 CA34 CA44 OA44 . . . . 177.1(7) ?
    OA34 CA34 CA44 CA54 . . . . 177.2(7) ?
    CA24 CA34 CA44 CA54 . . . . 56.6(9) ?
    CA54 CA44 OA44 CA15 . . . . -115.2(8) ?
    CA34 CA44 OA44 CA15 . . . . 124.6(7) ?
    OA44 CA44 CA54 OA54 . . . . -176.6(7) ?
    CA34 CA44 CA54 OA54 . . . . -58.0(10) ?
    OA44 CA44 CA54 CA64 . . . . 64.4(10) ?
    CA34 CA44 CA54 CA64 . . . . -177.0(9) ?
    OA43 CA14 OA54 CA54 . . . . 63.4(9) ?
    CA24 CA14 OA54 CA54 . . . . -57.8(9) ?
    CA44 CA54 OA54 CA14 . . . . 58.6(9) ?
    CA64 CA54 OA54 CA14 . . . . -179.3(8) ?
    OA54 CA54 CA64 OA64 . . . . -66.2(11) ?
    CA44 CA54 CA64 OA64 . . . . 54.8(12) ?
    CA44 OA44 CA15 OA55 . . . . 108.0(8) ?
    CA44 OA44 CA15 CA25 . . . . -128.9(7) ?
    OA55 CA15 CA25 OA25 . . . . -175.2(6) ?
    OA44 CA15 CA25 OA25 . . . . 60.8(9) ?
    OA55 CA15 CA25 CA35 . . . . 60.3(9) ?
    OA44 CA15 CA25 CA35 . . . . -63.7(9) ?
    OA25 CA25 CA35 OA35 . . . . 58.3(9) ?
    CA15 CA25 CA35 OA35 . . . . -177.3(7) ?
    OA25 CA25 CA35 CA45 . . . . 179.9(7) ?
    CA15 CA25 CA35 CA45 . . . . -55.7(9) ?
    OA35 CA35 CA45 OA45 . . . . -65.4(9) ?
    CA25 CA35 CA45 OA45 . . . . 171.8(7) ?
    OA35 CA35 CA45 CA55 . . . . 174.5(7) ?
    CA25 CA35 CA45 CA55 . . . . 51.8(10) ?
    CA35 CA45 OA45 CA16 . . . . 130.1(8) ?
    CA55 CA45 OA45 CA16 . . . . -108.2(8) ?
    OA45 CA45 CA55 OA55 . . . . -168.9(7) ?
    CA35 CA45 CA55 OA55 . . . . -50.0(10) ?
    OA45 CA45 CA55 CA65 . . . . 73.8(10) ?
    CA35 CA45 CA55 CA65 . . . . -167.3(8) ?
    OA44 CA15 OA55 CA55 . . . . 60.6(9) ?
    CA25 CA15 OA55 CA55 . . . . -61.0(9) ?
    CA45 CA55 OA55 CA15 . . . . 54.9(9) ?
    CA65 CA55 OA55 CA15 . . . . 176.3(7) ?
    OA55 CA55 CA65 OA65 . . . . -64.6(10) ?
    CA45 CA55 CA65 OA65 . . . . 56.0(11) ?
    CA45 OA45 CA16 OA56 . . . . 113.8(9) ?
    CA45 OA45 CA16 CA26 . . . . -124.2(8) ?
    OA56 CA16 CA26 OA26 . . . . -179.7(8) ?
    OA45 CA16 CA26 OA26 . . . . 58.2(10) ?
    OA56 CA16 CA26 CA36 . . . . 57.7(10) ?
    OA45 CA16 CA26 CA36 . . . . -64.5(10) ?
    OA26 CA26 CA36 OA36 . . . . 60.3(10) ?
    CA16 CA26 CA36 OA36 . . . . -176.9(8) ?
    OA26 CA26 CA36 CA46 . . . . -179.3(8) ?
    CA16 CA26 CA36 CA46 . . . . -56.5(10) ?
    OA36 CA36 CA46 OA46 . . . . -64.3(9) ?
    CA26 CA36 CA46 OA46 . . . . 176.0(7) ?
    OA36 CA36 CA46 CA56 . . . . 177.7(8) ?
    CA26 CA36 CA46 CA56 . . . . 58.0(10) ?
    CA36 CA46 OA46 CA17 . . . . 124.2(8) ?
    CA56 CA46 OA46 CA17 . . . . -116.2(8) ?
    OA46 CA46 CA56 OA56 . . . . -174.9(7) ?
    CA36 CA46 CA56 OA56 . . . . -56.9(10) ?
    OA46 CA46 CA56 CA66 . . . . 68.4(13) ?
    CA36 CA46 CA56 CA66 . . . . -173.5(11) ?
    OA45 CA16 OA56 CA56 . . . . 59.7(10) ?
    CA26 CA16 OA56 CA56 . . . . -60.3(11) ?
    CA66 CA56 OA56 CA16 . . . . -178.2(11) ?
    CA46 CA56 OA56 CA16 . . . . 59.2(11) ?
    OA56 CA56 CA66 OA66 . . . . -70.1(17) ?
    CA46 CA56 CA66 OA66 . . . . 48.5(18) ?
    OA56 CA56 CA66 OC66 . . . . 62(2) ?
    CA46 CA56 CA66 OC66 . . . . -179.9(17) ?
    CA46 OA46 CA17 OA57 . . . . 111.7(8) ?
    CA46 OA46 CA17 CA27 . . . . -127.9(8) ?
    OA57 CA17 CA27 OA27 . . . . -176.4(7) ?
    OA46 CA17 CA27 OA27 . . . . 61.5(9) ?
    OA57 CA17 CA27 CA37 . . . . 60.4(9) ?
    OA46 CA17 CA27 CA37 . . . . -61.7(9) ?
    OA27 CA27 CA37 OA37 . . . . 59.0(10) ?
    CA17 CA27 CA37 OA37 . . . . -179.1(7) ?
    OA27 CA27 CA37 CA47 . . . . 179.7(7) ?
    CA17 CA27 CA37 CA47 . . . . -58.4(10) ?
    OA37 CA37 CA47 OA47 . . . . -66.9(9) ?
    CA27 CA37 CA47 OA47 . . . . 173.6(7) ?
    OA37 CA37 CA47 CA57 . . . . 174.4(7) ?
    CA27 CA37 CA47 CA57 . . . . 54.9(10) ?
    OA51 CA11 OA47 CA47 . . . . 116.9(8) ?
    CA21 CA11 OA47 CA47 . . . . -121.3(8) ?
    CA37 CA47 OA47 CA11 . . . . 125.2(8) ?
    CA57 CA47 OA47 CA11 . . . . -114.0(8) ?
    OA47 CA47 CA57 OA57 . . . . -171.1(7) ?
    CA37 CA47 CA57 OA57 . . . . -52.0(10) ?
    OA47 CA47 CA57 CA67 . . . . 70.0(10) ?
    CA37 CA47 CA57 CA67 . . . . -170.9(8) ?
    OA46 CA17 OA57 CA57 . . . . 59.9(9) ?
    CA27 CA17 OA57 CA57 . . . . -59.8(9) ?
    CA67 CA57 OA57 CA17 . . . . 178.4(7) ?
    CA47 CA57 OA57 CA17 . . . . 55.6(10) ?
    OA57 CA57 CA67 OA67 . . . . -64.7(10) ?
    CA47 CA57 CA67 OA67 . . . . 56.4(11) ?
    OB51 CB11 CB21 OB21 . . . . -179.5(7) ?
    OB47 CB11 CB21 OB21 . . . . 59.9(9) ?
    OB51 CB11 CB21 CB31 . . . . 57.9(10) ?
    OB47 CB11 CB21 CB31 . . . . -62.7(9) ?
    OB21 CB21 CB31 OB31 . . . . 60.9(10) ?
    CB11 CB21 CB31 OB31 . . . . -177.2(7) ?
    OB21 CB21 CB31 CB41 . . . . 179.3(7) ?
    CB11 CB21 CB31 CB41 . . . . -58.8(9) ?
    OB31 CB31 CB41 OB41 . . . . -64.5(9) ?
    CB21 CB31 CB41 OB41 . . . . 176.5(7) ?
    OB31 CB31 CB41 CB51 . . . . 175.7(7) ?
    CB21 CB31 CB41 CB51 . . . . 56.7(10) ?
    CB31 CB41 OB41 CB12 . . . . 129.9(7) ?
    CB51 CB41 OB41 CB12 . . . . -109.5(8) ?
    OB41 CB41 CB51 OB51 . . . . -170.8(7) ?
    CB31 CB41 CB51 OB51 . . . . -52.5(10) ?
    OB41 CB41 CB51 CB61 . . . . 69.2(10) ?
    CB31 CB41 CB51 CB61 . . . . -172.5(8) ?
    OB47 CB11 OB51 CB51 . . . . 62.6(10) ?
    CB21 CB11 OB51 CB51 . . . . -56.3(10) ?
    CB61 CB51 OB51 CB11 . . . . 176.7(8) ?
    CB41 CB51 OB51 CB11 . . . . 53.3(10) ?
    OB51 CB51 CB61 OB61 . . . . -60.3(11) ?
    CB41 CB51 CB61 OB61 . . . . 62.1(11) ?
    CB41 OB41 CB12 OB52 . . . . 114.8(8) ?
    CB41 OB41 CB12 CB22 . . . . -123.9(8) ?
    OB52 CB12 CB22 OB22 . . . . -178.1(7) ?
    OB41 CB12 CB22 OB22 . . . . 60.8(9) ?
    OB52 CB12 CB22 CB32 . . . . 56.5(10) ?
    OB41 CB12 CB22 CB32 . . . . -64.6(9) ?
    OB22 CB22 CB32 OB32 . . . . 59.0(10) ?
    CB12 CB22 CB32 OB32 . . . . -177.1(7) ?
    OB22 CB22 CB32 CB42 . . . . 179.1(8) ?
    CB12 CB22 CB32 CB42 . . . . -57.0(10) ?
    OB32 CB32 CB42 OB42 . . . . -67.0(9) ?
    CB22 CB32 CB42 OB42 . . . . 173.2(7) ?
    OB32 CB32 CB42 CB52 . . . . 175.8(8) ?
    CB22 CB32 CB42 CB52 . . . . 55.9(10) ?
    CB32 CB42 OB42 CB13 . . . . 126.1(8) ?
    CB52 CB42 OB42 CB13 . . . . -115.0(8) ?
    OB42 CB42 CB52 OB52 . . . . -172.6(7) ?
    CB32 CB42 CB52 OB52 . . . . -54.8(10) ?
    OB42 CB42 CB52 CB62 . . . . 67.2(11) ?
    CB32 CB42 CB52 CB62 . . . . -175.0(9) ?
    OB41 CB12 OB52 CB52 . . . . 62.2(9) ?
    CB22 CB12 OB52 CB52 . . . . -57.8(10) ?
    CB62 CB52 OB52 CB12 . . . . 179.1(9) ?
    CB42 CB52 OB52 CB12 . . . . 56.4(10) ?
    OB52 CB52 CB62 OB62 . . . . -62.5(11) ?
    CB42 CB52 CB62 OB62 . . . . 59.3(12) ?
    CB42 OB42 CB13 OB53 . . . . 114.0(8) ?
    CB42 OB42 CB13 CB23 . . . . -126.3(8) ?
    OB53 CB13 CB23 OB23 . . . . -176.3(7) ?
    OB42 CB13 CB23 OB23 . . . . 62.8(9) ?
    OB53 CB13 CB23 CB33 . . . . 60.4(10) ?
    OB42 CB13 CB23 CB33 . . . . -60.4(9) ?
    OB23 CB23 CB33 OB33 . . . . 60.1(9) ?
    CB13 CB23 CB33 OB33 . . . . -177.9(7) ?
    OB23 CB23 CB33 CB43 . . . . 180.0(7) ?
    CB13 CB23 CB33 CB43 . . . . -58.1(10) ?
    OB33 CB33 CB43 OB43 . . . . -66.0(9) ?
    CB23 CB33 CB43 OB43 . . . . 175.0(7) ?
    OB33 CB33 CB43 CB53 . . . . 173.6(7) ?
    CB23 CB33 CB43 CB53 . . . . 54.5(10) ?
    CB33 CB43 OB43 CB14 . . . . 131.6(8) ?
    CB53 CB43 OB43 CB14 . . . . -107.2(9) ?
    OB43 CB43 CB53 OB53 . . . . -169.7(7) ?
    CB33 CB43 CB53 OB53 . . . . -52.0(10) ?
    OB43 CB43 CB53 CB63 . . . . 73.1(10) ?
    CB33 CB43 CB53 CB63 . . . . -169.3(8) ?
    OB42 CB13 OB53 CB53 . . . . 59.2(9) ?
    CB23 CB13 OB53 CB53 . . . . -59.3(9) ?
    CB43 CB53 OB53 CB13 . . . . 55.3(10) ?
    CB63 CB53 OB53 CB13 . . . . 177.1(7) ?
    OB53 CB53 CB63 OB63 . . . . -66.1(11) ?
    CB43 CB53 CB63 OB63 . . . . 54.7(12) ?
    CB43 OB43 CB14 OB54 . . . . 113.2(8) ?
    CB43 OB43 CB14 CB24 . . . . -125.1(8) ?
    OB43 CB14 CB24 OB24 . . . . 59.1(10) ?
    OB54 CB14 CB24 OB24 . . . . -179.0(7) ?
    OB43 CB14 CB24 CB34 . . . . -65.4(10) ?
    OB54 CB14 CB24 CB34 . . . . 56.5(10) ?
    OB24 CB24 CB34 OB34 . . . . 59.4(10) ?
    CB14 CB24 CB34 OB34 . . . . -176.7(8) ?
    OB24 CB24 CB34 CB44 . . . . -179.9(7) ?
    CB14 CB24 CB34 CB44 . . . . -56.0(10) ?
    OB34 CB34 CB44 OB44 . . . . -62.3(9) ?
    CB24 CB34 CB44 OB44 . . . . 176.6(7) ?
    OB34 CB34 CB44 CB54 . . . . 178.3(8) ?
    CB24 CB34 CB44 CB54 . . . . 57.3(10) ?
    CB54 CB44 OB44 CB15 . . . . -116.4(8) ?
    CB34 CB44 OB44 CB15 . . . . 123.3(8) ?
    OB44 CB44 CB54 OB54 . . . . -175.7(7) ?
    CB34 CB44 CB54 OB54 . . . . -57.3(10) ?
    OB44 CB44 CB54 CB64 . . . . 65.7(12) ?
    CB34 CB44 CB54 CB64 . . . . -176.0(10) ?
    OB43 CB14 OB54 CB54 . . . . 62.9(10) ?
    CB24 CB14 OB54 CB54 . . . . -56.9(10) ?
    CB44 CB54 OB54 CB14 . . . . 57.7(10) ?
    CB64 CB54 OB54 CB14 . . . . -179.0(10) ?
    OB54 CB54 CB64 OB64 . . . . -69.7(14) ?
    CB44 CB54 CB64 OB64 . . . . 51.4(16) ?
    CB44 OB44 CB15 OB55 . . . . 110.8(8) ?
    CB44 OB44 CB15 CB25 . . . . -129.9(7) ?
    OB55 CB15 CB25 OB25 . . . . -177.6(7) ?
    OB44 CB15 CB25 OB25 . . . . 62.2(9) ?
    OB55 CB15 CB25 CB35 . . . . 59.9(9) ?
    OB44 CB15 CB25 CB35 . . . . -60.2(9) ?
    OB25 CB25 CB35 OB35 . . . . 61.0(9) ?
    CB15 CB25 CB35 OB35 . . . . -177.4(7) ?
    OB25 CB25 CB35 CB45 . . . . -178.8(7) ?
    CB15 CB25 CB35 CB45 . . . . -57.2(9) ?
    OB35 CB35 CB45 OB45 . . . . -65.0(9) ?
    CB25 CB35 CB45 OB45 . . . . 173.7(7) ?
    OB35 CB35 CB45 CB55 . . . . 173.9(7) ?
    CB25 CB35 CB45 CB55 . . . . 52.6(10) ?
    CB55 CB45 OB45 CB16 . . . . -108.3(9) ?
    CB35 CB45 OB45 CB16 . . . . 130.6(8) ?
    OB45 CB45 CB55 OB55 . . . . -170.0(7) ?
    CB35 CB45 CB55 OB55 . . . . -51.2(10) ?
    OB45 CB45 CB55 CB65 . . . . 71.2(10) ?
    CB35 CB45 CB55 CB65 . . . . -170.0(8) ?
    OB44 CB15 OB55 CB55 . . . . 59.9(9) ?
    CB25 CB15 OB55 CB55 . . . . -58.9(9) ?
    CB45 CB55 OB55 CB15 . . . . 55.7(9) ?
    CB65 CB55 OB55 CB15 . . . . 178.0(7) ?
    OB55 CB55 CB65 OB65 . . . . -66.1(10) ?
    CB45 CB55 CB65 OB65 . . . . 56.2(12) ?
    CB45 OB45 CB16 OB56 . . . . 112.8(9) ?
    CB45 OB45 CB16 CB26 . . . . -126.6(8) ?
    OB56 CB16 CB26 OB26 . . . . -177.6(8) ?
    OB45 CB16 CB26 OB26 . . . . 61.0(11) ?
    OB56 CB16 CB26 CB36 . . . . 58.2(11) ?
    OB45 CB16 CB26 CB36 . . . . -63.2(11) ?
    OB26 CB26 CB36 OB36 . . . . 59.6(11) ?
    CB16 CB26 CB36 OB36 . . . . -177.3(8) ?
    OB26 CB26 CB36 CB46 . . . . 179.7(8) ?
    CB16 CB26 CB36 CB46 . . . . -57.3(11) ?
    OB36 CB36 CB46 OB46 . . . . -65.2(10) ?
    CB26 CB36 CB46 OB46 . . . . 175.2(8) ?
    OB36 CB36 CB46 CB56 . . . . 176.1(8) ?
    CB26 CB36 CB46 CB56 . . . . 56.5(11) ?
    CB36 CB46 OB46 CB17 . . . . 123.3(8) ?
    CB56 CB46 OB46 CB17 . . . . -117.2(8) ?
    OB46 CB46 CB56 OB56 . . . . -174.7(7) ?
    CB36 CB46 CB56 OB56 . . . . -55.6(11) ?
    OB46 CB46 CB56 CB66 . . . . 68.5(13) ?
    CB36 CB46 CB56 CB66 . . . . -172.3(11) ?
    OB45 CB16 OB56 CB56 . . . . 60.1(11) ?
    CB26 CB16 OB56 CB56 . . . . -59.4(11) ?
    CB46 CB56 OB56 CB16 . . . . 58.7(11) ?
    CB66 CB56 OB56 CB16 . . . . 179.5(11) ?
    OB56 CB56 CB66 OD66 . . . . -65.3(15) ?
    CB46 CB56 CB66 OD66 . . . . 53.5(16) ?
    OB56 CB56 CB66 OB66 . . . . 61(3) ?
    CB46 CB56 CB66 OB66 . . . . -180(2) ?
    CB46 OB46 CB17 OB57 . . . . 112.3(8) ?
    CB46 OB46 CB17 CB27 . . . . -126.0(8) ?
    OB57 CB17 CB27 OB27 . . . . -176.8(7) ?
    OB46 CB17 CB27 OB27 . . . . 60.8(9) ?
    OB57 CB17 CB27 CB37 . . . . 58.7(9) ?
    OB46 CB17 CB27 CB37 . . . . -63.7(9) ?
    OB27 CB27 CB37 OB37 . . . . 56.8(9) ?
    CB17 CB27 CB37 OB37 . . . . -178.5(7) ?
    OB27 CB27 CB37 CB47 . . . . 178.7(7) ?
    CB17 CB27 CB37 CB47 . . . . -56.6(9) ?
    OB37 CB37 CB47 OB47 . . . . -67.3(9) ?
    CB27 CB37 CB47 OB47 . . . . 172.6(7) ?
    OB37 CB37 CB47 CB57 . . . . 174.7(7) ?
    CB27 CB37 CB47 CB57 . . . . 54.6(10) ?
    OB51 CB11 OB47 CB47 . . . . 116.9(8) ?
    CB21 CB11 OB47 CB47 . . . . -122.5(8) ?
    CB37 CB47 OB47 CB11 . . . . 127.1(8) ?
    CB57 CB47 OB47 CB11 . . . . -112.9(8) ?
    OB47 CB47 CB57 OB57 . . . . -170.3(7) ?
    CB37 CB47 CB57 OB57 . . . . -52.9(10) ?
    OB47 CB47 CB57 CB67 . . . . 70.5(9) ?
    CB37 CB47 CB57 CB67 . . . . -172.1(8) ?
    OB46 CB17 OB57 CB57 . . . . 60.0(9) ?
    CB27 CB17 OB57 CB57 . . . . -59.7(9) ?
    CB67 CB57 OB57 CB17 . . . . 178.2(7) ?
    CB47 CB57 OB57 CB17 . . . . 55.9(9) ?
    OB57 CB57 CB67 OB67 . . . . -66.3(11) ?
    CB47 CB57 CB67 OB67 . . . . 54.7(11) ?
    OW11 CE11 CE21 OE11 . . . 1_565 -30(12) ?
    O1 C1 C2 C3 . . . . 32.2 ?
    O2 C1 C2 C3 . . . . -177.6 ?
    C1 C2 C3 C4 . . . . 97.8 ?
    C2 C3 C4 C5 . . . . 165.3 ?
    C3 C4 C5 C6 . . . . -46.0 ?
    C4 C5 C6 C7 . . . . 121.2 ?
    C5 C6 C7 C8 . . . . 149.0 ?
    C6 C7 C8 C9 . . . . -14.3 ?
    C7 C8 C9 C10 . . . . -163.4 ?
    C8 C9 C10 C11 . . . . -110.9 ?
    C9 C10 C11 C12 . . . . -146.3 ?
    C10 C11 C12 O3 . . . . -117.9 ?
    C10 C11 C12 O4 . . . . 49.3 ?
    O1 C1 C2 C3 . . . . 17.3 ?
    O2 C1 C2 C3 . . . . -160.6 ?
    C1 C2 C3 C4 . . . . 158.8 ?
    C2 C3 C4 C5 . . . . 119.3 ?
    C3 C4 C5 C6 . . . . -175.8 ?
    C4 C5 C6 C7 . . . . 149.7 ?
    C5 C6 C7 C8 . . . . -87.0 ?
    C6 C7 C8 C9 . . . . -114.4 ?
    C7 C8 C9 C10 . . . . -71.2 ?
    C8 C9 C10 C11 . . . . -68.7 ?
    C9 C10 C11 C12 . . . . 165.7 ?
    C10 C11 C12 O3 . . . . 178.2 ?
    C10 C11 C12 O4 . . . . 9.1 ?
data_global
_journal_date_recd_electronic     1999-06-21
_journal_date_accepted     2000-01-21
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2000
_journal_volume     56
_journal_issue      2
_journal_page_first     322
_journal_page_last     331
_journal_paper_category     FA
_publ_contact_author
;
Irene M. Mavridis
Institute of Physical Chemistry
NCSR Demokritos
P.O. Box 60228
Aghia Paraskevi 15310
Greece
;
_publ_contact_author_email     'mavridi@mail.demokritos.gr'
_publ_contact_author_fax     '003016511766'
_publ_contact_author_phone     '003016503793'
loop_
    _publ_author_name
    _publ_author_address
    'Makedonopoulou, Stella'
;
Institute of Physical Chemistry
NCSR Demokritos
Aghia Paraskevi 15310
Greece
;
    'Mavridis, Irene M.'
;
Institute of Physical Chemistry
NCSR Demokritos
Aghia Paraskevi 15310
Greece
;
