##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and 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 is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# 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/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2005-05-10
_journal_date_accepted     2005-05-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      6
_journal_page_first     o1830
_journal_page_last     o1832
_journal_paper_category     EO
_publ_contact_author_name     'Professor Ya-Qing Feng'
_publ_contact_author_address
;School of Chemical Engineering,
Tianjin University,
Tianjin 300072,
People's Republic of China
;
_publ_contact_author_email     xiaofenhu81@yahoo.com.cn
_publ_contact_author_fax     '8622 2740 1824'
_publ_contact_author_phone     '8622 2740 1824'
_publ_section_title
;\
7"-Benzyl-9"-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5"-phenyl-
2",3",6",7",8",9"-hexahydro-1H-indole-3(2H)-spiro-2'-\
pyrrolidine-3'-spiro-2''- pyrido[4,3 - d]thiazolo[3,2 -
a]pyrimidine-2,2''-dione acetonitrile disolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hu, Xiao-Fen' .
;
School of Chemical Engineering  and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
    'Feng, Ya-Qing' .
;
School of Chemical Engineering  and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
    'Su, Qi' .
;
School of Chemical Engineering  and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
    'Qiao, Kang-Jian' .
;
School of Chemical Engineering  and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
data_I
_chemical_name_systematic
;
7"-Benzyl-9"-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5"-phenyl-
2",3",6",7",8",9"-hexahydro-1H-indole-3(2H)-spiro-2'-pyrrolidine-3'-spiro-2''-
pyrido[4,3-d]thiazolo[3,2-a]pyrimidine-2,2''-dione acetonitrile disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C48 H44 N6 O2 S, 2C2 H3 N'
_chemical_formula_sum     'C52 H50 N8 O2 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     'C48 H44 N6 O2 S, 2C2 H3 N'
_chemical_formula_weight     851.06
_chemical_melting_point     201
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     12.4130(14)
_cell_length_b     13.1265(15)
_cell_length_c     15.1590(18)
_cell_angle_alpha     87.559(2)
_cell_angle_beta     74.392(2)
_cell_angle_gamma     77.313(2)
_cell_volume     2320.5(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3369
_cell_measurement_theta_min     2.26
_cell_measurement_theta_max     24.03
_cell_measurement_temperature     294(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.218
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     900
_exptl_absorpt_coefficient_mu     0.119
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker,1997)'
_exptl_absorpt_correction_T_min     0.960
_exptl_absorpt_correction_T_max     0.972
_exptl_special_details
;
;
_diffrn_ambient_temperature     294(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11894
_diffrn_reflns_av_R_equivalents     0.0209
_diffrn_reflns_av_sigmaI/netI     0.0504
_diffrn_reflns_theta_min     1.39
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     17
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     8127
_reflns_number_gt     5109
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0978
_refine_ls_R_factor_gt     0.0534
_refine_ls_wR_factor_all     ?
_refine_ls_wR_factor_ref     0.1573
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.068
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     8127
_refine_ls_number_parameters     642
_refine_ls_number_restraints     66
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0629P)²+1.1607P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.427
_refine_diff_density_min     -0.319
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     SMART
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     SHELXTL
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
    S1 0.38776(6) 0.82850(6) 0.23151(5) 0.0438(2) Uani d . 1 A . S
    O1 0.13443(17) 0.71519(16) 0.20890(13) 0.0500(5) Uani d . 1 A . O
    O2 0.50109(18) 0.86219(16) 0.03387(15) 0.0547(6) Uani d . 1 . . O
    N1 -0.0030(2) 0.86532(18) 0.63964(15) 0.0424(6) Uani d . 1 A . N
    N2 0.28405(19) 0.85995(18) 0.40903(15) 0.0409(6) Uani d . 1 A . N
    N3 0.19263(18) 0.78586(17) 0.31729(14) 0.0362(5) Uani d . 1 A . N
    N4 0.3478(2) 0.9972(2) 0.03568(18) 0.0487(7) Uani d . 1 A . N
    H4 0.384(3) 1.044(3) 0.020(2) 0.061(10) Uiso d . 1 . . H
    N5 0.3155(2) 0.75362(19) 0.00839(15) 0.0465(6) Uani d . 1 A . N
    C1 -0.1177(3) 0.9007(2) 0.7011(2) 0.0528(8) Uani d D 1 . . C
    H1A -0.1666 0.9430 0.6680 0.063 Uiso d PR 0.48(3) A 1 H
    H1B -0.1135 0.9424 0.7500 0.063 Uiso d PR 0.48(3) A 1 H
    H1C -0.1666 0.9430 0.6680 0.063 Uiso d PR 0.52(3) A 2 H
    H1D -0.1135 0.9424 0.7500 0.063 Uiso d PR 0.52(3) A 2 H
    C2 -0.1689(8) 0.8046(6) 0.7413(3) 0.046(3) Uani d PGD 0.48(3) A 1 C
    C3 -0.1092(14) 0.7232(6) 0.7828(3) 0.070(3) Uani d PGD 0.48(3) A 1 C
    H3A -0.0334 0.7210 0.7816 0.084 Uiso calc PR 0.48(3) A 1 H
    C4 -0.163(2) 0.6450(8) 0.8260(3) 0.103(5) Uani d PG 0.48(3) A 1 C
    H4A -0.1227 0.5905 0.8538 0.124 Uiso calc PR 0.48(3) A 1 H
    C5 -0.2759(19) 0.6482(11) 0.8278(6) 0.099(6) Uani d PG 0.48(3) A 1 C
    H5A -0.3117 0.5959 0.8567 0.119 Uiso calc PR 0.48(3) A 1 H
    C6 -0.3356(12) 0.7296(12) 0.7863(10) 0.106(7) Uani d PG 0.48(3) A 1 C
    H6A -0.4114 0.7318 0.7875 0.127 Uiso calc PR 0.48(3) A 1 H
    C7 -0.2821(7) 0.8078(9) 0.7430(9) 0.084(4) Uani d PGD 0.48(3) A 1 C
    H7A -0.3221 0.8622 0.7153 0.101 Uiso calc PR 0.48(3) A 1 H
    C2' -0.1918(6) 0.8253(6) 0.7282(5) 0.049(3) Uani d PGD 0.52(3) A 2 C
    C3' -0.1547(13) 0.7442(6) 0.7823(2) 0.066(3) Uani d PGD 0.52(3) A 2 C
    H3'A -0.0834 0.7365 0.7937 0.079 Uiso calc PR 0.52(3) A 2 H
    C4' -0.2241(18) 0.6746(9) 0.8192(4) 0.102(6) Uani d PG 0.52(3) A 2 C
    H4'A -0.1992 0.6203 0.8554 0.122 Uiso calc PR 0.52(3) A 2 H
    C5' -0.3306(15) 0.6861(12) 0.8021(9) 0.100(7) Uani d PG 0.52(3) A 2 C
    H5'A -0.3770 0.6396 0.8268 0.120 Uiso calc PR 0.52(3) A 2 H
    C6' -0.3677(8) 0.7673(12) 0.7480(13) 0.119(6) Uani d PG 0.52(3) A 2 C
    H6'A -0.4390 0.7750 0.7365 0.143 Uiso calc PR 0.52(3) A 2 H
    C7' -0.2984(4) 0.8369(9) 0.7110(10) 0.089(4) Uani d PGD 0.52(3) A 2 C
    H7'A -0.3232 0.8911 0.6748 0.106 Uiso calc PR 0.52(3) A 2 H
    C8 0.0569(2) 0.9513(2) 0.62858(19) 0.0457(7) Uani d . 1 . . C
    H8A 0.0630 0.9699 0.6880 0.055 Uiso calc R 1 A . H
    H8B 0.0116 1.0116 0.6063 0.055 Uiso calc R 1 . . H
    C9 0.1744(2) 0.9263(2) 0.56401(19) 0.0412(7) Uani d . 1 A . C
    C10 0.2659(3) 0.9553(2) 0.5769(2) 0.0511(8) Uani d . 1 . . C
    H10 0.3339 0.9353 0.5312 0.061 Uiso calc R 1 A . H
    C11 0.2718(3) 1.0151(3) 0.6551(2) 0.0560(9) Uani d . 1 A . C
    C12 0.3648(4) 0.9837(3) 0.6919(3) 0.0810(12) Uani d . 1 . . C
    H12 0.4218 0.9259 0.6668 0.097 Uiso calc R 1 A . H
    C13 0.3736(5) 1.0375(4) 0.7657(3) 0.1026(16) Uani d . 1 A . C
    H13 0.4355 1.0142 0.7904 0.123 Uiso calc R 1 . . H
    C14 0.2935(6) 1.1234(5) 0.8022(3) 0.1029(18) Uani d . 1 . . C
    H14 0.3008 1.1598 0.8509 0.123 Uiso calc R 1 A . H
    C15 0.2015(4) 1.1563(4) 0.7666(3) 0.0948(16) Uani d . 1 A . C
    H15 0.1456 1.2149 0.7916 0.114 Uiso calc R 1 . . H
    C16 0.1911(3) 1.1026(3) 0.6934(3) 0.0720(11) Uani d . 1 . . C
    H16 0.1284 1.1261 0.6698 0.086 Uiso calc R 1 A . H
    C17 0.1830(2) 0.8650(2) 0.48234(18) 0.0387(7) Uani d . 1 . . C
    C18 0.0972(2) 0.8204(2) 0.47770(18) 0.0375(6) Uani d . 1 A . C
    C19 -0.0113(2) 0.8299(2) 0.55252(18) 0.0436(7) Uani d . 1 . . C
    H19A -0.0721 0.8786 0.5341 0.052 Uiso calc R 1 A . H
    H19B -0.0322 0.7624 0.5607 0.052 Uiso calc R 1 . . H
    C20 0.1052(2) 0.7558(2) 0.39540(17) 0.0377(6) Uani d . 1 . . C
    H20 0.0311 0.7730 0.3808 0.045 Uiso calc R 1 A . H
    C21 0.1350(3) 0.6392(2) 0.41054(19) 0.0448(7) Uani d . 1 A . C
    C22 0.2232(3) 0.5971(3) 0.4473(3) 0.0768(11) Uani d . 1 . . C
    H22 0.2635 0.6403 0.4658 0.092 Uiso calc R 1 A . H
    C23 0.2532(4) 0.4899(4) 0.4574(4) 0.1048(16) Uani d . 1 A . C
    H23 0.3150 0.4618 0.4810 0.126 Uiso calc R 1 . . H
    C24 0.1938(6) 0.4257(3) 0.4332(4) 0.1053(18) Uani d . 1 . . C
    H24 0.2130 0.3541 0.4416 0.126 Uiso calc R 1 A . H
    C25 0.1067(6) 0.4673(4) 0.3969(3) 0.1092(18) Uani d . 1 A . C
    H25 0.0662 0.4236 0.3795 0.131 Uiso calc R 1 . . H
    C26 0.0761(4) 0.5738(3) 0.3849(3) 0.0766(11) Uani d . 1 . . C
    H26 0.0156 0.6010 0.3595 0.092 Uiso calc R 1 A . H
    C27 0.2807(2) 0.8256(2) 0.33255(18) 0.0367(6) Uani d . 1 . . C
    C28 0.2046(2) 0.7543(2) 0.22955(18) 0.0381(6) Uani d . 1 . . C
    C29 0.3177(2) 0.7670(2) 0.16336(18) 0.0383(6) Uani d . 1 A . C
    C30 0.3019(2) 0.8337(2) 0.07756(18) 0.0395(7) Uani d . 1 . . C
    C31 0.1953(2) 0.9195(2) 0.08594(18) 0.0402(7) Uani d . 1 A . C
    C32 0.0799(3) 0.9173(3) 0.10955(19) 0.0486(8) Uani d . 1 . . C
    H32 0.0562 0.8551 0.1260 0.058 Uiso calc R 1 A . H
    C33 0.0002(3) 1.0099(3) 0.1083(2) 0.0557(8) Uani d . 1 A . C
    H33 -0.0776 1.0102 0.1262 0.067 Uiso calc R 1 . . H
    C34 0.0359(3) 1.1012(3) 0.0807(2) 0.0597(9) Uani d . 1 . . C
    H34 -0.0186 1.1621 0.0796 0.072 Uiso calc R 1 A . H
    C35 0.1506(3) 1.1043(3) 0.0546(2) 0.0544(8) Uani d . 1 A . C
    H35 0.1745 1.1657 0.0350 0.065 Uiso calc R 1 . . H
    C36 0.2280(2) 1.0128(2) 0.05867(19) 0.0436(7) Uani d . 1 . . C
    C37 0.3977(3) 0.8980(2) 0.04736(19) 0.0435(7) Uani d . 1 A . C
    C38 0.3255(3) 0.7907(3) -0.0852(2) 0.0652(10) Uani d . 1 . . C
    H38A 0.2598 0.8447 -0.0864 0.098 Uiso calc R 1 A . H
    H38B 0.3297 0.7337 -0.1246 0.098 Uiso calc R 1 . . H
    H38C 0.3936 0.8179 -0.1061 0.098 Uiso calc R 1 . . H
    C39 0.4091(3) 0.6689(2) 0.0188(2) 0.0525(8) Uani d . 1 . . C
    H39A 0.4825 0.6880 -0.0054 0.063 Uiso calc R 1 A . H
    H39B 0.4093 0.6058 -0.0123 0.063 Uiso calc R 1 . . H
    C40 0.3840(2) 0.6538(2) 0.12194(19) 0.0455(7) Uani d D 1 A . C
    H40A 0.3273 0.6119 0.1362 0.055 Uiso d PR 0.52(3) B 1 H
    H40B 0.3296 0.6097 0.1375 0.055 Uiso d PR 0.48(3) B 2 H
    C41 0.4801(7) 0.5954(12) 0.1621(9) 0.059(6) Uani d PGD 0.52(3) A 1 C
    C42 0.5882(8) 0.6182(13) 0.1335(10) 0.054(5) Uani d PGD 0.52(3) A 1 C
    H42A 0.6025 0.6682 0.0891 0.065 Uiso calc PR 0.52(3) B 1 H
    C43 0.6751(8) 0.5662(16) 0.1713(14) 0.083(7) Uani d PG 0.52(3) A 1 C
    H43A 0.7474 0.5815 0.1522 0.099 Uiso calc PR 0.52(3) B 1 H
    C44 0.6538(12) 0.4915(14) 0.2377(15) 0.084(7) Uani d PGD 0.52(3) A 1 C
    C45 0.5456(14) 0.4686(11) 0.2663(12) 0.091(6) Uani d PG 0.52(3) A 1 C
    H45A 0.5314 0.4186 0.3107 0.109 Uiso calc PR 0.52(3) B 1 H
    C46 0.4588(10) 0.5206(12) 0.2285(11) 0.081(7) Uani d PGD 0.52(3) A 1 C
    H46A 0.3864 0.5053 0.2476 0.097 Uiso calc PR 0.52(3) B 1 H
    N6 0.7493(14) 0.4540(16) 0.2774(17) 0.108(6) Uani d PD 0.52(3) A 1 N
    C47 0.8560(14) 0.492(2) 0.2421(19) 0.144(4) Uani d PDU 0.52(3) A 1 C
    H47A 0.8949 0.4622 0.1821 0.216 Uiso calc PR 0.52(3) B 1 H
    H47B 0.9045 0.4708 0.2824 0.216 Uiso calc PR 0.52(3) B 1 H
    H47C 0.8381 0.5664 0.2388 0.216 Uiso calc PR 0.52(3) B 1 H
    C48 0.765(2) 0.3442(14) 0.3054(19) 0.135(4) Uani d PDU 0.52(3) A 1 C
    H48A 0.7009 0.3354 0.3545 0.202 Uiso calc PR 0.52(3) B 1 H
    H48B 0.8340 0.3251 0.3255 0.202 Uiso calc PR 0.52(3) B 1 H
    H48C 0.7718 0.3004 0.2543 0.202 Uiso calc PR 0.52(3) B 1 H
    C41' 0.4856(8) 0.6025(11) 0.1575(10) 0.047(6) Uani d PGD 0.48(3) A 2 C
    C42' 0.5909(8) 0.6311(13) 0.1294(11) 0.073(7) Uani d PGD 0.48(3) A 2 C
    H42B 0.6007 0.6848 0.0880 0.088 Uiso calc PR 0.48(3) B 2 H
    C43' 0.6814(9) 0.5794(15) 0.1633(15) 0.073(6) Uani d PG 0.48(3) A 2 C
    H43B 0.7518 0.5985 0.1445 0.087 Uiso calc PR 0.48(3) B 2 H
    C44' 0.6666(12) 0.4991(13) 0.2252(16) 0.085(7) Uani d PGD 0.48(3) A 2 C
    C45' 0.5614(14) 0.4706(10) 0.2532(12) 0.073(6) Uani d PG 0.48(3) A 2 C
    H45B 0.5515 0.4169 0.2946 0.087 Uiso calc PR 0.48(3) B 2 H
    C46' 0.4708(10) 0.5223(11) 0.2194(10) 0.053(5) Uani d PGD 0.48(3) A 2 C
    H46B 0.4004 0.5031 0.2381 0.064 Uiso calc PR 0.48(3) B 2 H
    N6' 0.7550(18) 0.4267(17) 0.2554(17) 0.115(7) Uani d PD 0.48(3) A 2 N
    C47' 0.8485(17) 0.472(2) 0.270(2) 0.144(4) Uani d PD 0.48(3) A 2 C
    H47D 0.8160 0.5316 0.3112 0.216 Uiso calc PR 0.48(3) B 2 H
    H47E 0.8913 0.4943 0.2125 0.216 Uiso calc PR 0.48(3) B 2 H
    H47F 0.8985 0.4210 0.2961 0.216 Uiso calc PR 0.48(3) B 2 H
    C48' 0.720(2) 0.3476(17) 0.3231(17) 0.135(4) Uani d PD 0.48(3) A 2 C
    H48D 0.6980 0.2951 0.2941 0.202 Uiso calc PR 0.48(3) B 2 H
    H48E 0.6572 0.3806 0.3722 0.202 Uiso calc PR 0.48(3) B 2 H
    H48F 0.7838 0.3157 0.3472 0.202 Uiso calc PR 0.48(3) B 2 H
    N7 1.0779(4) 0.3506(4) 0.9666(5) 0.155(2) Uani d D 1 . . N
    C49 0.9842(5) 0.3741(3) 0.9734(3) 0.0864(13) Uani d D 1 . . C
    C50 0.8635(4) 0.4052(4) 0.9821(4) 0.127(2) Uani d D 1 . . C
    H50A 0.8264 0.4441 1.0384 0.190 Uiso calc R 1 . . H
    H50B 0.8326 0.3443 0.9823 0.190 Uiso calc R 1 . . H
    H50C 0.8508 0.4481 0.9314 0.190 Uiso calc R 1 . . H
    N8 0.4299(17) 0.2150(15) 0.4534(12) 0.228(9) Uiso d PD 0.470(13) C 1 N
    C51 0.4315(15) 0.2384(12) 0.5238(11) 0.146(6) Uiso d PD 0.470(13) C 1 C
    C52 0.4488(14) 0.3056(13) 0.5951(11) 0.152(6) Uiso d PD 0.470(13) C 1 C
    H52A 0.4806 0.3626 0.5658 0.228 Uiso calc PR 0.470(13) C 1 H
    H52B 0.5003 0.2643 0.6267 0.228 Uiso calc PR 0.470(13) C 1 H
    H52C 0.3765 0.3324 0.6381 0.228 Uiso calc PR 0.470(13) C 1 H
    N8' 0.5004(11) 0.2690(10) 0.4335(6) 0.174(6) Uiso d PD 0.530(13) C 2 N
    C51' 0.4772(10) 0.2783(10) 0.5106(6) 0.115(4) Uiso d PD 0.530(13) C 2 C
    C52' 0.4250(8) 0.2585(8) 0.6089(5) 0.085(3) Uiso d PD 0.530(13) C 2 C
    H52D 0.3435 0.2678 0.6195 0.128 Uiso calc PR 0.530(13) C 2 H
    H52E 0.4411 0.3067 0.6469 0.128 Uiso calc PR 0.530(13) C 2 H
    H52F 0.4566 0.1883 0.6233 0.128 Uiso calc PR 0.530(13) C 2 H
_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
    S1 C27 . 1.742(3) ?
    S1 C29 . 1.826(3) ?
    O1 C28 . 1.215(3) ?
    O2 C37 . 1.230(3) ?
    N1 C19 . 1.455(3) ?
    N1 C8 . 1.463(4) ?
    N1 C1 . 1.465(3) ?
    N2 C27 . 1.276(3) ?
    N2 C17 . 1.426(3) ?
    N3 C28 . 1.370(3) ?
    N3 C27 . 1.384(3) ?
    N3 C20 . 1.481(3) ?
    N4 C37 . 1.340(4) ?
    N4 C36 . 1.404(4) ?
    N4 H4 . 0.83(3) ?
    N5 C39 . 1.459(4) ?
    N5 C38 . 1.462(4) ?
    N5 C30 . 1.467(3) ?
    C1 C2' . 1.468(4) ?
    C1 C2 . 1.563(4) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C1 H1D . 0.9600 ?
    C2 C3 . 1.3900 ?
    C2 C7 . 1.3900 ?
    C3 C4 . 1.3900 ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.3900 ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.3900 ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.3900 ?
    C6 H6A . 0.9300 ?
    C7 H7A . 0.9300 ?
    C2' C3' . 1.3900 ?
    C2' C7' . 1.3900 ?
    C3' C4' . 1.3900 ?
    C3' H3'A . 0.9300 ?
    C4' C5' . 1.3900 ?
    C4' H4'A . 0.9300 ?
    C5' C6' . 1.3900 ?
    C5' H5'A . 0.9300 ?
    C6' C7' . 1.3900 ?
    C6' H6'A . 0.9300 ?
    C7' H7'A . 0.9300 ?
    C8 C9 . 1.497(4) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.337(4) ?
    C9 C17 . 1.472(4) ?
    C10 C11 . 1.477(4) ?
    C10 H10 . 0.9300 ?
    C11 C16 . 1.377(5) ?
    C11 C12 . 1.389(5) ?
    C12 C13 . 1.390(6) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.354(7) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.370(7) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.388(5) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.342(4) ?
    C18 C19 . 1.494(4) ?
    C18 C20 . 1.507(4) ?
    C19 H19A . 0.9700 ?
    C19 H19B . 0.9700 ?
    C20 C21 . 1.517(4) ?
    C20 H20 . 0.9800 ?
    C21 C22 . 1.361(5) ?
    C21 C26 . 1.371(4) ?
    C22 C23 . 1.387(6) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.353(7) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.344(7) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.384(6) ?
    C25 H25 . 0.9300 ?
    C26 H26 . 0.9300 ?
    C28 C29 . 1.529(4) ?
    C29 C30 . 1.569(4) ?
    C29 C40 . 1.595(4) ?
    C30 C31 . 1.518(4) ?
    C30 C37 . 1.565(4) ?
    C31 C32 . 1.386(4) ?
    C31 C36 . 1.387(4) ?
    C32 C33 . 1.392(4) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.376(5) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.382(5) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.373(4) ?
    C35 H35 . 0.9300 ?
    C38 H38A . 0.9600 ?
    C38 H38B . 0.9600 ?
    C38 H38C . 0.9600 ?
    C39 C40 . 1.523(4) ?
    C39 H39A . 0.9700 ?
    C39 H39B . 0.9700 ?
    C40 C41' . 1.514(6) ?
    C40 C41 . 1.526(6) ?
    C40 H40A . 0.9601 ?
    C40 H40B . 0.9600 ?
    C41 C42 . 1.3900 ?
    C41 C46 . 1.3900 ?
    C42 C43 . 1.3900 ?
    C42 H42A . 0.9300 ?
    C43 C44 . 1.3900 ?
    C43 H43A . 0.9300 ?
    C44 C45 . 1.3900 ?
    C44 N6 . 1.454(13) ?
    C45 C46 . 1.3900 ?
    C45 H45A . 0.9300 ?
    C46 H46A . 0.9300 ?
    N6 C48 . 1.471(15) ?
    N6 C47 . 1.473(16) ?
    C47 H47A . 0.9600 ?
    C47 H47B . 0.9600 ?
    C47 H47C . 0.9600 ?
    C48 H48A . 0.9600 ?
    C48 H48B . 0.9600 ?
    C48 H48C . 0.9600 ?
    C41' C42' . 1.3900 ?
    C41' C46' . 1.3900 ?
    C42' C43' . 1.3900 ?
    C42' H42B . 0.9300 ?
    C43' C44' . 1.3900 ?
    C43' H43B . 0.9300 ?
    C44' C45' . 1.3900 ?
    C44' N6' . 1.447(15) ?
    C45' C46' . 1.3900 ?
    C45' H45B . 0.9300 ?
    C46' H46B . 0.9300 ?
    N6' C48' . 1.478(17) ?
    N6' C47' . 1.488(16) ?
    C47' H47D . 0.9600 ?
    C47' H47E . 0.9600 ?
    C47' H47F . 0.9600 ?
    C48' H48D . 0.9600 ?
    C48' H48E . 0.9600 ?
    C48' H48F . 0.9600 ?
    N7 C49 . 1.113(5) ?
    C49 C50 . 1.435(5) ?
    C50 H50A . 0.9600 ?
    C50 H50B . 0.9600 ?
    C50 H50C . 0.9600 ?
    N8 C51 . 1.129(9) ?
    C51 C52 . 1.510(9) ?
    C52 H52A . 0.9600 ?
    C52 H52B . 0.9600 ?
    C52 H52C . 0.9600 ?
    N8' C51' . 1.131(8) ?
    C51' C52' . 1.493(8) ?
    C52' H52D . 0.9600 ?
    C52' H52E . 0.9600 ?
    C52' H52F . 0.9600 ?
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    ? ? ? ? ? ?
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
    C27 S1 C29 . . 93.47(12) ?
    C19 N1 C8 . . 112.1(2) ?
    C19 N1 C1 . . 110.0(2) ?
    C8 N1 C1 . . 108.4(2) ?
    C27 N2 C17 . . 115.7(2) ?
    C28 N3 C27 . . 116.9(2) ?
    C28 N3 C20 . . 121.2(2) ?
    C27 N3 C20 . . 120.3(2) ?
    C37 N4 C36 . . 112.0(3) ?
    C37 N4 H4 . . 123(2) ?
    C36 N4 H4 . . 125(2) ?
    C39 N5 C38 . . 114.8(2) ?
    C39 N5 C30 . . 106.6(2) ?
    C38 N5 C30 . . 115.7(2) ?
    N1 C1 C2' . . 118.6(3) ?
    N1 C1 C2 . . 110.1(3) ?
    C2' C1 C2 . . 16.0 ?
    N1 C1 H1A . . 109.6 ?
    C2' C1 H1A . . 93.7 ?
    C2 C1 H1A . . 109.6 ?
    N1 C1 H1B . . 109.5 ?
    C2' C1 H1B . . 115.5 ?
    C2 C1 H1B . . 109.8 ?
    H1A C1 H1B . . 108.3 ?
    N1 C1 H1C . . 109.6 ?
    C2' C1 H1C . . 93.7 ?
    C2 C1 H1C . . 109.6 ?
    H1A C1 H1C . . 0.0 ?
    H1B C1 H1C . . 108.3 ?
    N1 C1 H1D . . 109.5 ?
    C2' C1 H1D . . 115.5 ?
    C2 C1 H1D . . 109.8 ?
    H1A C1 H1D . . 108.3 ?
    H1B C1 H1D . . 0.0 ?
    H1C C1 H1D . . 108.3 ?
    C3 C2 C7 . . 120.0 ?
    C3 C2 C1 . . 122.2(3) ?
    C7 C2 C1 . . 117.5(3) ?
    C4 C3 C2 . . 120.0 ?
    C4 C3 H3A . . 120.0 ?
    C2 C3 H3A . . 120.0 ?
    C5 C4 C3 . . 120.0 ?
    C5 C4 H4A . . 120.0 ?
    C3 C4 H4A . . 120.0 ?
    C4 C5 C6 . . 120.0 ?
    C4 C5 H5A . . 120.0 ?
    C6 C5 H5A . . 120.0 ?
    C7 C6 C5 . . 120.0 ?
    C7 C6 H6A . . 120.0 ?
    C5 C6 H6A . . 120.0 ?
    C6 C7 C2 . . 120.0 ?
    C6 C7 H7A . . 120.0 ?
    C2 C7 H7A . . 120.0 ?
    C3' C2' C7' . . 120.0 ?
    C3' C2' C1 . . 115.4(3) ?
    C7' C2' C1 . . 124.2(3) ?
    C4' C3' C2' . . 120.0 ?
    C4' C3' H3'A . . 120.0 ?
    C2' C3' H3'A . . 120.0 ?
    C3' C4' C5' . . 120.0 ?
    C3' C4' H4'A . . 120.0 ?
    C5' C4' H4'A . . 120.0 ?
    C6' C5' C4' . . 120.0 ?
    C6' C5' H5'A . . 120.0 ?
    C4' C5' H5'A . . 120.0 ?
    C5' C6' C7' . . 120.0 ?
    C5' C6' H6'A . . 120.0 ?
    C7' C6' H6'A . . 120.0 ?
    C6' C7' C2' . . 120.0 ?
    C6' C7' H7'A . . 120.0 ?
    C2' C7' H7'A . . 120.0 ?
    N1 C8 C9 . . 113.7(2) ?
    N1 C8 H8A . . 108.8 ?
    C9 C8 H8A . . 108.8 ?
    N1 C8 H8B . . 108.8 ?
    C9 C8 H8B . . 108.8 ?
    H8A C8 H8B . . 107.7 ?
    C10 C9 C17 . . 121.1(3) ?
    C10 C9 C8 . . 124.7(3) ?
    C17 C9 C8 . . 114.2(2) ?
    C9 C10 C11 . . 127.7(3) ?
    C9 C10 H10 . . 116.1 ?
    C11 C10 H10 . . 116.1 ?
    C16 C11 C12 . . 117.3(3) ?
    C16 C11 C10 . . 123.8(3) ?
    C12 C11 C10 . . 118.9(3) ?
    C11 C12 C13 . . 120.8(4) ?
    C11 C12 H12 . . 119.6 ?
    C13 C12 H12 . . 119.6 ?
    C14 C13 C12 . . 120.9(5) ?
    C14 C13 H13 . . 119.5 ?
    C12 C13 H13 . . 119.5 ?
    C13 C14 C15 . . 119.2(4) ?
    C13 C14 H14 . . 120.4 ?
    C15 C14 H14 . . 120.4 ?
    C14 C15 C16 . . 120.4(4) ?
    C14 C15 H15 . . 119.8 ?
    C16 C15 H15 . . 119.8 ?
    C11 C16 C15 . . 121.4(4) ?
    C11 C16 H16 . . 119.3 ?
    C15 C16 H16 . . 119.3 ?
    C18 C17 N2 . . 123.0(2) ?
    C18 C17 C9 . . 120.6(2) ?
    N2 C17 C9 . . 116.4(2) ?
    C17 C18 C19 . . 123.2(2) ?
    C17 C18 C20 . . 121.4(2) ?
    C19 C18 C20 . . 115.4(2) ?
    N1 C19 C18 . . 113.4(2) ?
    N1 C19 H19A . . 108.9 ?
    C18 C19 H19A . . 108.9 ?
    N1 C19 H19B . . 108.9 ?
    C18 C19 H19B . . 108.9 ?
    H19A C19 H19B . . 107.7 ?
    N3 C20 C18 . . 107.8(2) ?
    N3 C20 C21 . . 110.2(2) ?
    C18 C20 C21 . . 113.2(2) ?
    N3 C20 H20 . . 108.5 ?
    C18 C20 H20 . . 108.5 ?
    C21 C20 H20 . . 108.5 ?
    C22 C21 C26 . . 118.7(3) ?
    C22 C21 C20 . . 120.5(3) ?
    C26 C21 C20 . . 120.8(3) ?
    C21 C22 C23 . . 120.3(4) ?
    C21 C22 H22 . . 119.9 ?
    C23 C22 H22 . . 119.9 ?
    C24 C23 C22 . . 120.9(5) ?
    C24 C23 H23 . . 119.6 ?
    C22 C23 H23 . . 119.6 ?
    C25 C24 C23 . . 118.9(4) ?
    C25 C24 H24 . . 120.6 ?
    C23 C24 H24 . . 120.6 ?
    C24 C25 C26 . . 121.4(5) ?
    C24 C25 H25 . . 119.3 ?
    C26 C25 H25 . . 119.3 ?
    C21 C26 C25 . . 119.9(4) ?
    C21 C26 H26 . . 120.1 ?
    C25 C26 H26 . . 120.1 ?
    N2 C27 N3 . . 125.9(2) ?
    N2 C27 S1 . . 122.7(2) ?
    N3 C27 S1 . . 111.36(19) ?
    O1 C28 N3 . . 122.6(2) ?
    O1 C28 C29 . . 124.4(2) ?
    N3 C28 C29 . . 113.0(2) ?
    C28 C29 C30 . . 113.4(2) ?
    C28 C29 C40 . . 106.9(2) ?
    C30 C29 C40 . . 104.3(2) ?
    C28 C29 S1 . . 105.12(18) ?
    C30 C29 S1 . . 111.30(18) ?
    C40 C29 S1 . . 115.96(19) ?
    N5 C30 C31 . . 113.0(2) ?
    N5 C30 C37 . . 111.0(2) ?
    C31 C30 C37 . . 100.8(2) ?
    N5 C30 C29 . . 102.7(2) ?
    C31 C30 C29 . . 119.6(2) ?
    C37 C30 C29 . . 109.9(2) ?
    C32 C31 C36 . . 119.1(3) ?
    C32 C31 C30 . . 131.9(3) ?
    C36 C31 C30 . . 108.9(2) ?
    C31 C32 C33 . . 118.8(3) ?
    C31 C32 H32 . . 120.6 ?
    C33 C32 H32 . . 120.6 ?
    C34 C33 C32 . . 120.4(3) ?
    C34 C33 H33 . . 119.8 ?
    C32 C33 H33 . . 119.8 ?
    C33 C34 C35 . . 121.5(3) ?
    C33 C34 H34 . . 119.2 ?
    C35 C34 H34 . . 119.2 ?
    C36 C35 C34 . . 117.3(3) ?
    C36 C35 H35 . . 121.4 ?
    C34 C35 H35 . . 121.4 ?
    C35 C36 C31 . . 122.8(3) ?
    C35 C36 N4 . . 127.4(3) ?
    C31 C36 N4 . . 109.8(3) ?
    O2 C37 N4 . . 126.2(3) ?
    O2 C37 C30 . . 125.5(3) ?
    N4 C37 C30 . . 108.3(3) ?
    N5 C38 H38A . . 109.5 ?
    N5 C38 H38B . . 109.5 ?
    H38A C38 H38B . . 109.5 ?
    N5 C38 H38C . . 109.5 ?
    H38A C38 H38C . . 109.5 ?
    H38B C38 H38C . . 109.5 ?
    N5 C39 C40 . . 103.8(2) ?
    N5 C39 H39A . . 111.0 ?
    C40 C39 H39A . . 111.0 ?
    N5 C39 H39B . . 111.0 ?
    C40 C39 H39B . . 111.0 ?
    H39A C39 H39B . . 109.0 ?
    C41' C40 C39 . . 116.0(6) ?
    C41' C40 C41 . . 5.1(7) ?
    C39 C40 C41 . . 119.0(6) ?
    C41' C40 C29 . . 115.9(7) ?
    C39 C40 C29 . . 103.6(2) ?
    C41 C40 C29 . . 117.6(7) ?
    C41' C40 H40A . . 110.0 ?
    C39 C40 H40A . . 105.1 ?
    C41 C40 H40A . . 105.0 ?
    C29 C40 H40A . . 105.1 ?
    C41' C40 H40B . . 107.4 ?
    C39 C40 H40B . . 106.6 ?
    C41 C40 H40B . . 102.4 ?
    C29 C40 H40B . . 106.6 ?
    H40A C40 H40B . . 2.6 ?
    C42 C41 C46 . . 120.0 ?
    C42 C41 C40 . . 120.0(6) ?
    C46 C41 C40 . . 119.9(6) ?
    C43 C42 C41 . . 120.0 ?
    C43 C42 H42A . . 120.0 ?
    C41 C42 H42A . . 120.0 ?
    C42 C43 C44 . . 120.0 ?
    C42 C43 H43A . . 120.0 ?
    C44 C43 H43A . . 120.0 ?
    C45 C44 C43 . . 120.0 ?
    C45 C44 N6 . . 126.9(11) ?
    C43 C44 N6 . . 112.7(11) ?
    C44 C45 C46 . . 120.0 ?
    C44 C45 H45A . . 120.0 ?
    C46 C45 H45A . . 120.0 ?
    C45 C46 C41 . . 120.0 ?
    C45 C46 H46A . . 120.0 ?
    C41 C46 H46A . . 120.0 ?
    C44 N6 C48 . . 115.7(12) ?
    C44 N6 C47 . . 119.6(13) ?
    C48 N6 C47 . . 114.8(14) ?
    N6 C47 H47A . . 109.5 ?
    N6 C47 H47B . . 109.5 ?
    H47A C47 H47B . . 109.5 ?
    N6 C47 H47C . . 109.5 ?
    H47A C47 H47C . . 109.5 ?
    H47B C47 H47C . . 109.5 ?
    N6 C48 H48A . . 109.5 ?
    N6 C48 H48B . . 109.5 ?
    H48A C48 H48B . . 109.5 ?
    N6 C48 H48C . . 109.5 ?
    H48A C48 H48C . . 109.5 ?
    H48B C48 H48C . . 109.5 ?
    C42' C41' C46' . . 120.0 ?
    C42' C41' C40 . . 122.9(6) ?
    C46' C41' C40 . . 117.1(6) ?
    C41' C42' C43' . . 120.0 ?
    C41' C42' H42B . . 120.0 ?
    C43' C42' H42B . . 120.0 ?
    C44' C43' C42' . . 120.0 ?
    C44' C43' H43B . . 120.0 ?
    C42' C43' H43B . . 120.0 ?
    C43' C44' C45' . . 120.0 ?
    C43' C44' N6' . . 127.0(13) ?
    C45' C44' N6' . . 112.2(12) ?
    C44' C45' C46' . . 120.0 ?
    C44' C45' H45B . . 120.0 ?
    C46' C45' H45B . . 120.0 ?
    C45' C46' C41' . . 120.0 ?
    C45' C46' H46B . . 120.0 ?
    C41' C46' H46B . . 120.0 ?
    C44' N6' C48' . . 118.4(15) ?
    C44' N6' C47' . . 115.2(13) ?
    C48' N6' C47' . . 114.2(15) ?
    N6' C47' H47D . . 109.5 ?
    N6' C47' H47E . . 109.5 ?
    H47D C47' H47E . . 109.5 ?
    N6' C47' H47F . . 109.5 ?
    H47D C47' H47F . . 109.5 ?
    H47E C47' H47F . . 109.5 ?
    N6' C48' H48D . . 109.5 ?
    N6' C48' H48E . . 109.5 ?
    H48D C48' H48E . . 109.5 ?
    N6' C48' H48F . . 109.5 ?
    H48D C48' H48F . . 109.5 ?
    H48E C48' H48F . . 109.5 ?
    N7 C49 C50 . . 179.6(6) ?
    C49 C50 H50A . . 109.5 ?
    C49 C50 H50B . . 109.5 ?
    H50A C50 H50B . . 109.5 ?
    C49 C50 H50C . . 109.5 ?
    H50A C50 H50C . . 109.5 ?
    H50B C50 H50C . . 109.5 ?
    N8 C51 C52 . . 157(2) ?
    C51 C52 H52A . . 109.5 ?
    C51 C52 H52B . . 109.5 ?
    H52A C52 H52B . . 109.5 ?
    C51 C52 H52C . . 109.5 ?
    H52A C52 H52C . . 109.5 ?
    H52B C52 H52C . . 109.5 ?
    N8' C51' C52' . . 158.5(15) ?
    C51' C52' H52D . . 109.5 ?
    C51' C52' H52E . . 109.5 ?
    H52D C52' H52E . . 109.5 ?
    C51' C52' H52F . . 109.5 ?
    H52D C52' H52F . . 109.5 ?
    H52E C52' H52F . . 109.5 ?
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
    C19 N1 C1 C2' . . . . 61.5(6) ?
    C8 N1 C1 C2' . . . . -175.6(5) ?
    C19 N1 C1 C2 . . . . 76.3(4) ?
    C8 N1 C1 C2 . . . . -160.8(4) ?
    N1 C1 C2 C3 . . . . 51.3(5) ?
    C2' C1 C2 C3 . . . . 176.51(6) ?
    N1 C1 C2 C7 . . . . -135.4(4) ?
    C2' C1 C2 C7 . . . . -10.1(2) ?
    C7 C2 C3 C4 . . . . 0.0 ?
    C1 C2 C3 C4 . . . . 173.2(3) ?
    C2 C3 C4 C5 . . . . 0.0 ?
    C3 C4 C5 C6 . . . . 0.0 ?
    C4 C5 C6 C7 . . . . 0.0 ?
    C5 C6 C7 C2 . . . . 0.0 ?
    C3 C2 C7 C6 . . . . 0.0 ?
    C1 C2 C7 C6 . . . . -173.5(3) ?
    N1 C1 C2' C3' . . . . 66.2(6) ?
    C2 C1 C2' C3' . . . . 5.32(9) ?
    N1 C1 C2' C7' . . . . -120.5(5) ?
    C2 C1 C2' C7' . . . . 178.57(18) ?
    C7' C2' C3' C4' . . . . 0.0 ?
    C1 C2' C3' C4' . . . . 173.6(3) ?
    C2' C3' C4' C5' . . . . 0.0 ?
    C3' C4' C5' C6' . . . . 0.0 ?
    C4' C5' C6' C7' . . . . 0.0 ?
    C5' C6' C7' C2' . . . . 0.0 ?
    C3' C2' C7' C6' . . . . 0.0 ?
    C1 C2' C7' C6' . . . . -173.0(3) ?
    C19 N1 C8 C9 . . . . -56.2(3) ?
    C1 N1 C8 C9 . . . . -177.8(2) ?
    N1 C8 C9 C10 . . . . -140.2(3) ?
    N1 C8 C9 C17 . . . . 39.6(3) ?
    C17 C9 C10 C11 . . . . -179.1(3) ?
    C8 C9 C10 C11 . . . . 0.7(5) ?
    C9 C10 C11 C16 . . . . -44.2(5) ?
    C9 C10 C11 C12 . . . . 137.2(4) ?
    C16 C11 C12 C13 . . . . 1.5(6) ?
    C10 C11 C12 C13 . . . . -179.8(4) ?
    C11 C12 C13 C14 . . . . -1.7(7) ?
    C12 C13 C14 C15 . . . . 1.2(7) ?
    C13 C14 C15 C16 . . . . -0.6(7) ?
    C12 C11 C16 C15 . . . . -0.9(5) ?
    C10 C11 C16 C15 . . . . -179.5(3) ?
    C14 C15 C16 C11 . . . . 0.4(6) ?
    C27 N2 C17 C18 . . . . 11.3(4) ?
    C27 N2 C17 C9 . . . . -166.2(2) ?
    C10 C9 C17 C18 . . . . 167.9(3) ?
    C8 C9 C17 C18 . . . . -11.9(4) ?
    C10 C9 C17 N2 . . . . -14.5(4) ?
    C8 C9 C17 N2 . . . . 165.7(2) ?
    N2 C17 C18 C19 . . . . -176.9(3) ?
    C9 C17 C18 C19 . . . . 0.6(4) ?
    N2 C17 C18 C20 . . . . 3.6(4) ?
    C9 C17 C18 C20 . . . . -178.9(2) ?
    C8 N1 C19 C18 . . . . 43.4(3) ?
    C1 N1 C19 C18 . . . . 164.1(2) ?
    C17 C18 C19 N1 . . . . -16.5(4) ?
    C20 C18 C19 N1 . . . . 163.0(2) ?
    C28 N3 C20 C18 . . . . -168.2(2) ?
    C27 N3 C20 C18 . . . . 26.7(3) ?
    C28 N3 C20 C21 . . . . 67.7(3) ?
    C27 N3 C20 C21 . . . . -97.4(3) ?
    C17 C18 C20 N3 . . . . -21.2(4) ?
    C19 C18 C20 N3 . . . . 159.3(2) ?
    C17 C18 C20 C21 . . . . 101.0(3) ?
    C19 C18 C20 C21 . . . . -78.5(3) ?
    N3 C20 C21 C22 . . . . 72.9(4) ?
    C18 C20 C21 C22 . . . . -47.9(4) ?
    N3 C20 C21 C26 . . . . -105.0(3) ?
    C18 C20 C21 C26 . . . . 134.1(3) ?
    C26 C21 C22 C23 . . . . 0.8(6) ?
    C20 C21 C22 C23 . . . . -177.2(3) ?
    C21 C22 C23 C24 . . . . -1.8(7) ?
    C22 C23 C24 C25 . . . . 1.7(8) ?
    C23 C24 C25 C26 . . . . -0.8(8) ?
    C22 C21 C26 C25 . . . . 0.1(5) ?
    C20 C21 C26 C25 . . . . 178.1(3) ?
    C24 C25 C26 C21 . . . . -0.2(7) ?
    C17 N2 C27 N3 . . . . -5.5(4) ?
    C17 N2 C27 S1 . . . . 171.8(2) ?
    C28 N3 C27 N2 . . . . 179.0(3) ?
    C20 N3 C27 N2 . . . . -15.2(4) ?
    C28 N3 C27 S1 . . . . 1.5(3) ?
    C20 N3 C27 S1 . . . . 167.24(19) ?
    C29 S1 C27 N2 . . . . 179.4(2) ?
    C29 S1 C27 N3 . . . . -3.0(2) ?
    C27 N3 C28 O1 . . . . 177.6(3) ?
    C20 N3 C28 O1 . . . . 12.0(4) ?
    C27 N3 C28 C29 . . . . 1.3(3) ?
    C20 N3 C28 C29 . . . . -164.3(2) ?
    O1 C28 C29 C30 . . . . 58.7(4) ?
    N3 C28 C29 C30 . . . . -125.1(2) ?
    O1 C28 C29 C40 . . . . -55.7(4) ?
    N3 C28 C29 C40 . . . . 120.5(2) ?
    O1 C28 C29 S1 . . . . -179.4(2) ?
    N3 C28 C29 S1 . . . . -3.3(3) ?
    C27 S1 C29 C28 . . . . 3.4(2) ?
    C27 S1 C29 C30 . . . . 126.6(2) ?
    C27 S1 C29 C40 . . . . -114.4(2) ?
    C39 N5 C30 C31 . . . . -170.7(2) ?
    C38 N5 C30 C31 . . . . 60.4(3) ?
    C39 N5 C30 C37 . . . . 76.9(3) ?
    C38 N5 C30 C37 . . . . -52.1(3) ?
    C39 N5 C30 C29 . . . . -40.5(3) ?
    C38 N5 C30 C29 . . . . -169.5(2) ?
    C28 C29 C30 N5 . . . . -95.6(3) ?
    C40 C29 C30 N5 . . . . 20.4(3) ?
    S1 C29 C30 N5 . . . . 146.13(18) ?
    C28 C29 C30 C31 . . . . 30.4(3) ?
    C40 C29 C30 C31 . . . . 146.4(2) ?
    S1 C29 C30 C31 . . . . -87.9(3) ?
    C28 C29 C30 C37 . . . . 146.2(2) ?
    C40 C29 C30 C37 . . . . -97.8(2) ?
    S1 C29 C30 C37 . . . . 27.9(3) ?
    N5 C30 C31 C32 . . . . 60.9(4) ?
    C37 C30 C31 C32 . . . . 179.4(3) ?
    C29 C30 C31 C32 . . . . -60.1(4) ?
    N5 C30 C31 C36 . . . . -114.9(3) ?
    C37 C30 C31 C36 . . . . 3.6(3) ?
    C29 C30 C31 C36 . . . . 124.1(3) ?
    C36 C31 C32 C33 . . . . -2.3(4) ?
    C30 C31 C32 C33 . . . . -177.8(3) ?
    C31 C32 C33 C34 . . . . 2.4(5) ?
    C32 C33 C34 C35 . . . . -0.7(5) ?
    C33 C34 C35 C36 . . . . -1.1(5) ?
    C34 C35 C36 C31 . . . . 1.2(4) ?
    C34 C35 C36 N4 . . . . 179.9(3) ?
    C32 C31 C36 C35 . . . . 0.5(4) ?
    C30 C31 C36 C35 . . . . 176.9(3) ?
    C32 C31 C36 N4 . . . . -178.4(2) ?
    C30 C31 C36 N4 . . . . -2.0(3) ?
    C37 N4 C36 C35 . . . . -179.8(3) ?
    C37 N4 C36 C31 . . . . -0.9(3) ?
    C36 N4 C37 O2 . . . . -178.9(3) ?
    C36 N4 C37 C30 . . . . 3.3(3) ?
    N5 C30 C37 O2 . . . . -62.0(4) ?
    C31 C30 C37 O2 . . . . 178.1(3) ?
    C29 C30 C37 O2 . . . . 50.9(4) ?
    N5 C30 C37 N4 . . . . 115.8(3) ?
    C31 C30 C37 N4 . . . . -4.1(3) ?
    C29 C30 C37 N4 . . . . -131.3(2) ?
    C38 N5 C39 C40 . . . . 174.3(3) ?
    C30 N5 C39 C40 . . . . 44.8(3) ?
    N5 C39 C40 C41' . . . . -157.3(7) ?
    N5 C39 C40 C41 . . . . -161.8(7) ?
    N5 C39 C40 C29 . . . . -29.0(3) ?
    C28 C29 C40 C41' . . . . -106.2(5) ?
    C30 C29 C40 C41' . . . . 133.3(5) ?
    S1 C29 C40 C41' . . . . 10.6(5) ?
    C28 C29 C40 C39 . . . . 125.5(2) ?
    C30 C29 C40 C39 . . . . 5.1(3) ?
    S1 C29 C40 C39 . . . . -117.7(2) ?
    C28 C29 C40 C41 . . . . -100.9(5) ?
    C30 C29 C40 C41 . . . . 138.7(5) ?
    S1 C29 C40 C41 . . . . 15.9(5) ?
    C41' C40 C41 C42 . . . . -9(15) ?
    C39 C40 C41 C42 . . . . 45.5(14) ?
    C29 C40 C41 C42 . . . . -80.9(12) ?
    C41' C40 C41 C46 . . . . 170(16) ?
    C39 C40 C41 C46 . . . . -135.6(8) ?
    C29 C40 C41 C46 . . . . 98.0(10) ?
    C46 C41 C42 C43 . . . . 0.0 ?
    C40 C41 C42 C43 . . . . 178.9(15) ?
    C41 C42 C43 C44 . . . . 0.0 ?
    C42 C43 C44 C45 . . . . 0.0 ?
    C42 C43 C44 N6 . . . . -173(2) ?
    C43 C44 C45 C46 . . . . 0.0 ?
    N6 C44 C45 C46 . . . . 172(2) ?
    C44 C45 C46 C41 . . . . 0.0 ?
    C42 C41 C46 C45 . . . . 0.0 ?
    C40 C41 C46 C45 . . . . -178.9(15) ?
    C45 C44 N6 C48 . . . . 40(3) ?
    C43 C44 N6 C48 . . . . -147(2) ?
    C45 C44 N6 C47 . . . . -176.0(19) ?
    C43 C44 N6 C47 . . . . -3(3) ?
    C39 C40 C41' C42' . . . . 45.6(13) ?
    C41 C40 C41' C42' . . . . 174(16) ?
    C29 C40 C41' C42' . . . . -76.3(12) ?
    C39 C40 C41' C46' . . . . -133.0(8) ?
    C41 C40 C41' C46' . . . . -5(15) ?
    C29 C40 C41' C46' . . . . 105.1(9) ?
    C46' C41' C42' C43' . . . . 0.0 ?
    C40 C41' C42' C43' . . . . -178.6(16) ?
    C41' C42' C43' C44' . . . . 0.0 ?
    C42' C43' C44' C45' . . . . 0.0 ?
    C42' C43' C44' N6' . . . . 169(2) ?
    C43' C44' C45' C46' . . . . 0.0 ?
    N6' C44' C45' C46' . . . . -171(2) ?
    C44' C45' C46' C41' . . . . 0.0 ?
    C42' C41' C46' C45' . . . . 0.0 ?
    C40 C41' C46' C45' . . . . 178.7(15) ?
    C43' C44' N6' C48' . . . . 179.1(18) ?
    C45' C44' N6' C48' . . . . -11(3) ?
    C43' C44' N6' C47' . . . . 39(3) ?
    C45' C44' N6' C47' . . . . -151(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N4 H4 O2 2_675 0.83(3) 2.06(3) 2.885(3) 169(3)
