##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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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#                                                                            #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-08-05
_journal_date_accepted     2008-08-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      9
_journal_page_first     m1199
_journal_page_last     m1200
_journal_paper_category     QM
_journal_coeditor_code     LH2679
_publ_contact_author_name     'Fu, Zhiyong'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou
China
;
_publ_contact_author_email     zyfu@scut.edu.cn
_publ_contact_author_fax     '86-20-87112906'
_publ_contact_author_phone     '86-20-87113586'
_publ_section_title
;\
catena-Poly[[[diaquacobalt(II)]bis(μ-1,3-di-4-pyridylpropane-\
κ²N:N')] bis(perchlorate) bis(1,3-di-4-pyridylpropane)
bis(2-methyl-4-nitroaniline)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Fu, Zhiyong'
;
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou
People's Republic of China
;
    'Chen, Yuan'
;
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou
People's Republic of China
;
    'Yi, Jianglong'
;
School of Chemistry and Chemical Engineering
South China University of Technology
Guangzhou
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[[diaquacobalt(II)]bis(μ-1,3-di-4-pyridylpropane-κ²N:N')]
bis(perchlorate) bis(1,3-di-4-pyridylpropane) bis(2-methyl-4-nitroaniline)]
;
_chemical_name_common     ?
_chemical_formula_moiety
                'C26 H32 Co N4 O2 2+, 2(Cl O4 -), 2(C13 H14 N2), 2(C7 H8 N2 O2)'
_chemical_formula_sum     'C66 H76 Cl2 Co N12 O14'
_chemical_formula_iupac
                 '[Co (C13 H14 N2)2 (H2 O)2](Cl O4)2, 2C13 H14 N2, 2C7 H8 N2 O2'
_chemical_formula_weight     1391.22
_chemical_melting_point     ?
_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'
    '-x, -y, -z'
_cell_length_a     10.9310(3)
_cell_length_b     11.6505(5)
_cell_length_c     15.2054(4)
_cell_angle_alpha     71.0112(7)
_cell_angle_beta     82.4011(6)
_cell_angle_gamma     68.3933(7)
_cell_volume     1702.22(10)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     5827
_cell_measurement_theta_min     2.75
_cell_measurement_theta_max     25.03
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.357
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     729
_exptl_absorpt_coefficient_mu     0.403
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.892
_exptl_absorpt_correction_T_max     0.967
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8612
_diffrn_reflns_av_R_equivalents     0.0387
_diffrn_reflns_av_sigmaI/netI     0.0988
_diffrn_reflns_theta_min     2.75
_diffrn_reflns_theta_max     25.03
_diffrn_reflns_theta_full     25.03
_diffrn_measured_fraction_theta_max     0.970
_diffrn_measured_fraction_theta_full     0.970
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     20
_diffrn_standards_decay_%     3.0
_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 >
σ(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     5827
_reflns_number_gt     3438
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1264
_refine_ls_R_factor_gt     0.0658
_refine_ls_wR_factor_gt     0.1362
_refine_ls_wR_factor_ref     0.1683
_refine_ls_goodness_of_fit_ref     1.019
_refine_ls_restrained_S_all     1.019
_refine_ls_number_reflns     5827
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.531
_refine_diff_density_min     -0.310
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Co' 'Co' 0.3494 0.9721
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1996)'
_computing_cell_refinement     'SAINT (Bruker, 1996)'
_computing_data_reduction     'SAINT (Bruker, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    Co Co1 0.0000 0.0000 0.0000 0.0368(2) Uani d S 1 . .
    O O1 -0.0308(3) -0.0246(3) 0.1425(2) 0.0450(8) Uani d . 1 . .
    H H2 -0.095(4) 0.007(4) 0.161(3) 0.035(14) Uiso d . 1 . .
    H H1 -0.009(5) -0.091(6) 0.190(4) 0.10(2) Uiso d . 1 . .
    O O2 0.0102(8) -0.3950(9) -0.2105(4) 0.185(3) Uani d . 1 . .
    O O3 -0.1176(7) -0.1911(10) -0.2256(7) 0.218(5) Uani d . 1 . .
    O O4 0.6660(4) -0.3125(5) -0.7027(3) 0.1267(17) Uani d . 1 . .
    O O5 0.5089(6) -0.3630(6) -0.7540(3) 0.146(2) Uani d . 1 . .
    O O6 0.4479(6) -0.1872(5) -0.7051(4) 0.160(2) Uani d . 1 . .
    O O7 0.5165(4) -0.3851(5) -0.5995(3) 0.1177(16) Uani d . 1 . .
    N N1 -0.1793(3) -0.0409(3) -0.0082(2) 0.0380(8) Uani d . 1 . .
    N N2 -0.1087(3) -0.7946(3) -0.0213(2) 0.0412(8) Uani d . 1 . .
    N N3 -0.0498(4) -0.7448(4) -0.2812(3) 0.0679(11) Uani d . 1 . .
    N N4 -0.7219(4) -0.0999(4) -0.2125(3) 0.0621(10) Uani d . 1 . .
    N N5 0.3025(6) -0.1123(7) -0.5321(4) 0.139(2) Uani d . 1 . .
    H H5A 0.3638 -0.1666 -0.5550 0.167 Uiso calc R 1 . .
    H H5B 0.2891 -0.0309 -0.5548 0.167 Uiso calc R 1 . .
    N N6 -0.0249(11) -0.2734(10) -0.2435(5) 0.156(4) Uani d . 1 . .
    C C1 -0.2391(4) -0.0147(3) -0.0875(3) 0.0422(10) Uani d . 1 . .
    H H1A -0.2139 0.0379 -0.1416 0.051 Uiso calc R 1 . .
    C C2 -0.3361(4) -0.0616(4) -0.0933(3) 0.0464(10) Uani d . 1 . .
    H H2A -0.3749 -0.0399 -0.1501 0.056 Uiso calc R 1 . .
    C C3 -0.2207(4) -0.1150(4) 0.0678(3) 0.0499(11) Uani d . 1 . .
    H H3A -0.1830 -0.1329 0.1243 0.060 Uiso calc R 1 . .
    C C4 -0.3148(4) -0.1659(4) 0.0676(3) 0.0507(11) Uani d . 1 . .
    H H4A -0.3386 -0.2177 0.1229 0.061 Uiso calc R 1 . .
    C C5 -0.3749(4) -0.1408(4) -0.0143(3) 0.0455(11) Uani d . 1 . .
    C C6 -0.4719(4) -0.2046(4) -0.0158(3) 0.0528(11) Uani d . 1 . .
    H H6A -0.5153 -0.1653 -0.0754 0.063 Uiso calc R 1 . .
    H H6B -0.5386 -0.1897 0.0321 0.063 Uiso calc R 1 . .
    C C7 -0.4055(4) -0.3506(4) 0.0001(3) 0.0521(11) Uani d . 1 . .
    H H7A -0.3683 -0.3907 0.0619 0.062 Uiso calc R 1 . .
    H H7B -0.4714 -0.3867 -0.0025 0.062 Uiso calc R 1 . .
    C C8 -0.2983(4) -0.3827(4) -0.0706(3) 0.0528(11) Uani d . 1 . .
    H H8A -0.3356 -0.3428 -0.1323 0.063 Uiso calc R 1 . .
    H H8B -0.2325 -0.3462 -0.0680 0.063 Uiso calc R 1 . .
    C C9 -0.2331(4) -0.5255(4) -0.0547(3) 0.0426(10) Uani d . 1 . .
    C C10 -0.1315(4) -0.5980(4) 0.0076(3) 0.0513(11) Uani d . 1 . .
    H H10A -0.1023 -0.5576 0.0398 0.062 Uiso calc R 1 . .
    C C11 -0.0732(4) -0.7292(4) 0.0225(3) 0.0488(11) Uani d . 1 . .
    H H11A -0.0055 -0.7749 0.0652 0.059 Uiso calc R 1 . .
    C C12 -0.2711(4) -0.5940(4) -0.0986(3) 0.0484(10) Uani d . 1 . .
    H H12A -0.3400 -0.5508 -0.1405 0.058 Uiso calc R 1 . .
    C C13 -0.2081(4) -0.7249(4) -0.0807(3) 0.0450(10) Uani d . 1 . .
    H H13A -0.2360 -0.7676 -0.1117 0.054 Uiso calc R 1 . .
    C C14 -0.1616(6) -0.7095(5) -0.3234(4) 0.0786(15) Uani d . 1 . .
    H H14A -0.2033 -0.7700 -0.3105 0.094 Uiso calc R 1 . .
    C C15 -0.2205(5) -0.5909(5) -0.3846(4) 0.0716(14) Uani d . 1 . .
    H H15A -0.2992 -0.5733 -0.4120 0.086 Uiso calc R 1 . .
    C C16 0.0060(5) -0.6559(5) -0.3035(4) 0.0723(14) Uani d . 1 . .
    H H16A 0.0856 -0.6768 -0.2760 0.087 Uiso calc R 1 . .
    C C17 -0.0468(5) -0.5330(5) -0.3655(4) 0.0681(14) Uani d . 1 . .
    H H17A -0.0019 -0.4751 -0.3792 0.082 Uiso calc R 1 . .
    C C18 -0.1640(4) -0.4972(4) -0.4060(3) 0.0536(11) Uani d . 1 . .
    C C19 -0.2286(5) -0.3641(5) -0.4704(3) 0.0738(14) Uani d . 1 . .
    H H19A -0.2426 -0.3711 -0.5298 0.089 Uiso calc R 1 . .
    H H19B -0.1699 -0.3154 -0.4809 0.089 Uiso calc R 1 . .
    C C20 -0.3608(6) -0.2899(5) -0.4324(4) 0.0908(18) Uani d . 1 . .
    H H20A -0.3999 -0.2071 -0.4786 0.109 Uiso calc R 1 . .
    H H20B -0.4196 -0.3383 -0.4226 0.109 Uiso calc R 1 . .
    C C21 -0.3491(5) -0.2670(5) -0.3435(4) 0.0829(16) Uani d . 1 . .
    H H21A -0.2998 -0.2092 -0.3551 0.099 Uiso calc R 1 . .
    H H21B -0.3000 -0.3485 -0.2997 0.099 Uiso calc R 1 . .
    C C22 -0.4832(5) -0.2082(5) -0.2996(3) 0.0655(13) Uani d . 1 . .
    C C23 -0.5308(5) -0.0799(5) -0.3042(3) 0.0755(15) Uani d . 1 . .
    H H23A -0.4834 -0.0265 -0.3359 0.091 Uiso calc R 1 . .
    C C24 -0.6487(5) -0.0307(5) -0.2618(3) 0.0696(14) Uani d . 1 . .
    H H24A -0.6797 0.0573 -0.2677 0.084 Uiso calc R 1 . .
    C C25 -0.5612(5) -0.2796(5) -0.2533(4) 0.0686(14) Uani d . 1 . .
    H H25A -0.5359 -0.3659 -0.2511 0.082 Uiso calc R 1 . .
    C C26 -0.6763(5) -0.2240(5) -0.2102(3) 0.0642(13) Uani d . 1 . .
    H H26A -0.7251 -0.2757 -0.1776 0.077 Uiso calc R 1 . .
    C C27 0.1226(7) 0.0718(7) -0.4533(5) 0.120(2) Uani d . 1 . .
    H H27A 0.0538 0.1196 -0.4192 0.180 Uiso calc R 1 . .
    H H27B 0.1029 0.1068 -0.5184 0.180 Uiso calc R 1 . .
    H H27C 0.2046 0.0781 -0.4435 0.180 Uiso calc R 1 . .
    C C28 0.1332(6) -0.0690(6) -0.4197(4) 0.0822(16) Uani d . 1 . .
    C C29 0.2250(6) -0.1562(7) -0.4586(4) 0.0839(17) Uani d . 1 . .
    C C30 0.2475(6) -0.2857(7) -0.4235(5) 0.0873(17) Uani d . 1 . .
    H H30A 0.3157 -0.3425 -0.4485 0.105 Uiso calc R 1 . .
    C C31 0.1723(7) -0.3344(6) -0.3523(5) 0.0910(18) Uani d . 1 . .
    H H31A 0.1872 -0.4226 -0.3277 0.109 Uiso calc R 1 . .
    C C32 0.0689(6) -0.2398(8) -0.3182(4) 0.086(2) Uani d . 1 . .
    C C33 0.0569(6) -0.1127(7) -0.3516(4) 0.0845(17) Uani d . 1 . .
    H H33A -0.0073 -0.0540 -0.3257 0.101 Uiso calc R 1 . .
    Cl Cl1 0.53712(14) -0.31378(14) -0.69036(9) 0.0756(4) Uani d . 1 . .
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
    Co1 O1 2 2.090(3) ?
    Co1 O1 . 2.090(3) y
    Co1 N2 2_545 2.179(3) ?
    Co1 N2 1_565 2.179(3) y
    Co1 N1 . 2.208(3) y
    Co1 N1 2 2.208(3) ?
    O1 H2 . 0.73(4) ?
    O1 H1 . 0.85(6) ?
    O2 N6 . 1.263(10) ?
    O3 N6 . 1.183(12) ?
    O4 Cl1 . 1.402(4) ?
    O5 Cl1 . 1.390(4) ?
    O6 Cl1 . 1.400(5) ?
    O7 Cl1 . 1.400(4) ?
    N1 C3 . 1.336(5) ?
    N1 C1 . 1.340(4) ?
    N2 C11 . 1.337(5) ?
    N2 C13 . 1.338(5) ?
    N2 Co1 1_545 2.179(3) ?
    N3 C14 . 1.319(6) ?
    N3 C16 . 1.320(6) ?
    N4 C24 . 1.333(6) ?
    N4 C26 . 1.334(6) ?
    N5 C29 . 1.387(7) ?
    N5 H5A . 0.8600 ?
    N5 H5B . 0.8600 ?
    N6 C32 . 1.481(10) ?
    C1 C2 . 1.383(5) ?
    C1 H1A . 0.9300 ?
    C2 C5 . 1.382(5) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.365(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.381(6) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.508(5) ?
    C6 C7 . 1.531(5) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C8 . 1.508(6) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 C9 . 1.498(5) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.383(5) ?
    C9 C12 . 1.385(5) ?
    C10 C11 . 1.374(5) ?
    C10 H10A . 0.9300 ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.371(5) ?
    C12 H12A . 0.9300 ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.362(7) ?
    C14 H14A . 0.9300 ?
    C15 C18 . 1.375(6) ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.389(6) ?
    C16 H16A . 0.9300 ?
    C17 C18 . 1.358(6) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.500(6) ?
    C19 C20 . 1.534(7) ?
    C19 H19A . 0.9700 ?
    C19 H19B . 0.9700 ?
    C20 C21 . 1.490(7) ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
    C21 C22 . 1.537(7) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 C23 . 1.371(7) ?
    C22 C25 . 1.377(7) ?
    C23 C24 . 1.372(7) ?
    C23 H23A . 0.9300 ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.375(6) ?
    C25 H25A . 0.9300 ?
    C26 H26A . 0.9300 ?
    C27 C28 . 1.516(8) ?
    C27 H27A . 0.9600 ?
    C27 H27B . 0.9600 ?
    C27 H27C . 0.9600 ?
    C28 C33 . 1.329(8) ?
    C28 C29 . 1.368(8) ?
    C29 C30 . 1.363(8) ?
    C30 C31 . 1.370(8) ?
    C30 H30A . 0.9300 ?
    C31 C32 . 1.436(8) ?
    C31 H31A . 0.9300 ?
    C32 C33 . 1.361(8) ?
    C33 H33A . 0.9300 ?
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
    O1 Co1 O1 2 . 180 y
    O1 Co1 N2 2 2_545 87.06(13) ?
    O1 Co1 N2 . 2_545 92.94(13) ?
    O1 Co1 N2 2 1_565 92.94(13) y
    O1 Co1 N2 . 1_565 87.06(13) y
    N2 Co1 N2 2_545 1_565 180 y
    O1 Co1 N1 2 . 88.90(12) y
    O1 Co1 N1 . . 91.10(12) y
    N2 Co1 N1 2_545 . 87.20(11) y
    N2 Co1 N1 1_565 . 92.80(11) ?
    O1 Co1 N1 2 2 91.10(12) ?
    O1 Co1 N1 . 2 88.90(12) ?
    N2 Co1 N1 2_545 2 92.80(11) y
    N2 Co1 N1 1_565 2 87.20(11) ?
    N1 Co1 N1 . 2 180 y
    Co1 O1 H2 . . 121(3) ?
    Co1 O1 H1 . . 132(4) ?
    H2 O1 H1 . . 95(5) ?
    C3 N1 C1 . . 115.8(3) ?
    C3 N1 Co1 . . 118.7(3) ?
    C1 N1 Co1 . . 124.6(3) ?
    C11 N2 C13 . . 116.0(3) ?
    C11 N2 Co1 . 1_545 120.4(3) ?
    C13 N2 Co1 . 1_545 123.6(2) ?
    C14 N3 C16 . . 115.0(4) ?
    C24 N4 C26 . . 115.2(4) ?
    C29 N5 H5A . . 120.0 ?
    C29 N5 H5B . . 120.0 ?
    H5A N5 H5B . . 120.0 ?
    O3 N6 O2 . . 130.4(11) ?
    O3 N6 C32 . . 120.4(10) ?
    O2 N6 C32 . . 109.2(10) ?
    N1 C1 C2 . . 123.7(4) ?
    N1 C1 H1A . . 118.2 ?
    C2 C1 H1A . . 118.2 ?
    C5 C2 C1 . . 119.6(4) ?
    C5 C2 H2A . . 120.2 ?
    C1 C2 H2A . . 120.2 ?
    N1 C3 C4 . . 124.0(4) ?
    N1 C3 H3A . . 118.0 ?
    C4 C3 H3A . . 118.0 ?
    C3 C4 C5 . . 120.2(4) ?
    C3 C4 H4A . . 119.9 ?
    C5 C4 H4A . . 119.9 ?
    C4 C5 C2 . . 116.7(3) ?
    C4 C5 C6 . . 120.3(4) ?
    C2 C5 C6 . . 123.0(4) ?
    C5 C6 C7 . . 112.2(3) ?
    C5 C6 H6A . . 109.2 ?
    C7 C6 H6A . . 109.2 ?
    C5 C6 H6B . . 109.2 ?
    C7 C6 H6B . . 109.2 ?
    H6A C6 H6B . . 107.9 ?
    C8 C7 C6 . . 112.7(3) ?
    C8 C7 H7A . . 109.1 ?
    C6 C7 H7A . . 109.1 ?
    C8 C7 H7B . . 109.1 ?
    C6 C7 H7B . . 109.1 ?
    H7A C7 H7B . . 107.8 ?
    C9 C8 C7 . . 112.7(3) ?
    C9 C8 H8A . . 109.1 ?
    C7 C8 H8A . . 109.1 ?
    C9 C8 H8B . . 109.1 ?
    C7 C8 H8B . . 109.1 ?
    H8A C8 H8B . . 107.8 ?
    C10 C9 C12 . . 115.6(3) ?
    C10 C9 C8 . . 121.1(4) ?
    C12 C9 C8 . . 123.3(4) ?
    C11 C10 C9 . . 120.7(4) ?
    C11 C10 H10A . . 119.7 ?
    C9 C10 H10A . . 119.7 ?
    N2 C11 C10 . . 123.5(4) ?
    N2 C11 H11A . . 118.3 ?
    C10 C11 H11A . . 118.3 ?
    C13 C12 C9 . . 120.6(4) ?
    C13 C12 H12A . . 119.7 ?
    C9 C12 H12A . . 119.7 ?
    N2 C13 C12 . . 123.6(4) ?
    N2 C13 H13A . . 118.2 ?
    C12 C13 H13A . . 118.2 ?
    N3 C14 C15 . . 124.7(5) ?
    N3 C14 H14A . . 117.6 ?
    C15 C14 H14A . . 117.6 ?
    C14 C15 C18 . . 120.3(5) ?
    C14 C15 H15A . . 119.8 ?
    C18 C15 H15A . . 119.8 ?
    N3 C16 C17 . . 124.1(5) ?
    N3 C16 H16A . . 118.0 ?
    C17 C16 H16A . . 118.0 ?
    C18 C17 C16 . . 120.0(5) ?
    C18 C17 H17A . . 120.0 ?
    C16 C17 H17A . . 120.0 ?
    C17 C18 C15 . . 115.8(4) ?
    C17 C18 C19 . . 122.4(5) ?
    C15 C18 C19 . . 121.7(4) ?
    C18 C19 C20 . . 112.9(4) ?
    C18 C19 H19A . . 109.0 ?
    C20 C19 H19A . . 109.0 ?
    C18 C19 H19B . . 109.0 ?
    C20 C19 H19B . . 109.0 ?
    H19A C19 H19B . . 107.8 ?
    C21 C20 C19 . . 113.4(4) ?
    C21 C20 H20A . . 108.9 ?
    C19 C20 H20A . . 108.9 ?
    C21 C20 H20B . . 108.9 ?
    C19 C20 H20B . . 108.9 ?
    H20A C20 H20B . . 107.7 ?
    C20 C21 C22 . . 113.0(4) ?
    C20 C21 H21A . . 109.0 ?
    C22 C21 H21A . . 109.0 ?
    C20 C21 H21B . . 109.0 ?
    C22 C21 H21B . . 109.0 ?
    H21A C21 H21B . . 107.8 ?
    C23 C22 C25 . . 116.3(5) ?
    C23 C22 C21 . . 120.8(5) ?
    C25 C22 C21 . . 122.9(5) ?
    C24 C23 C22 . . 119.7(5) ?
    C24 C23 H23A . . 120.1 ?
    C22 C23 H23A . . 120.1 ?
    N4 C24 C23 . . 124.7(5) ?
    N4 C24 H24A . . 117.7 ?
    C23 C24 H24A . . 117.7 ?
    C26 C25 C22 . . 120.4(5) ?
    C26 C25 H25A . . 119.8 ?
    C22 C25 H25A . . 119.8 ?
    N4 C26 C25 . . 123.6(5) ?
    N4 C26 H26A . . 118.2 ?
    C25 C26 H26A . . 118.2 ?
    C28 C27 H27A . . 109.5 ?
    C28 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    C28 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    C33 C28 C29 . . 117.9(6) ?
    C33 C28 C27 . . 122.1(7) ?
    C29 C28 C27 . . 120.0(7) ?
    C30 C29 C28 . . 121.7(6) ?
    C30 C29 N5 . . 119.2(7) ?
    C28 C29 N5 . . 119.0(7) ?
    C29 C30 C31 . . 121.8(6) ?
    C29 C30 H30A . . 119.1 ?
    C31 C30 H30A . . 119.1 ?
    C30 C31 C32 . . 115.3(6) ?
    C30 C31 H31A . . 122.3 ?
    C32 C31 H31A . . 122.3 ?
    C33 C32 C31 . . 120.2(5) ?
    C33 C32 N6 . . 116.6(8) ?
    C31 C32 N6 . . 123.2(8) ?
    C28 C33 C32 . . 122.8(6) ?
    C28 C33 H33A . . 118.6 ?
    C32 C33 H33A . . 118.6 ?
    O5 Cl1 O6 . . 107.3(4) ?
    O5 Cl1 O7 . . 110.2(3) ?
    O6 Cl1 O7 . . 107.4(3) ?
    O5 Cl1 O4 . . 111.1(3) ?
    O6 Cl1 O4 . . 109.6(3) ?
    O7 Cl1 O4 . . 111.0(3) ?
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
    O1 H1 N3 2_545 0.85(6) 1.94(3) 2.744(5) 173(4)
    O1 H2 N4 2_455 0.73(4) 2.07(2) 2.810(3) 174(3)
