#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558351
loop_
_publ_author_name
'Dick, Benjamin L.'
'Patel, Ashay'
'Cohen, Seth M.'
_publ_section_title
;
 Effect of Heterocycle Content on Metal Binding Isostere Coordination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02717K
_journal_year                    2020
_chemical_formula_moiety         'C38 H33 B N8 O2 S Zn, C6 H6'
_chemical_formula_sum            'C44 H39 B N8 O2 S Zn'
_chemical_formula_weight         820.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2805(12)
_cell_length_b                   24.6819(16)
_cell_length_c                   17.9965(11)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.35
_cell_volume                     7910.5(9)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0914 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.9235. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         17388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+3.4840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13301
_reflns_number_total             17388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_4b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1558351
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C23(H23), C3(H3), C30(H30), C68(H68), C41(H41), C13(H13), C37(H37),
 C64(H64), C61(H61), C29(H29), C26(H26), C35(H35), C28(H28), C27(H27), C10(H10),
  C51(H51), C67(H67), C72(H72), C7(H7), C6(H6), C20(H20), C17(H17), C58(H58),
 C36(H36), C16(H16), C9(H9), C65(H65), C73(H73), C44(H44), C48(H48), C18(H18),
 C66(H66), C8(H8), C75(H75), C45(H45), C19(H19), C74(H74), C54(H54), C85(H85),
 C79(H79), C78(H78), C80(H80), C55(H55), C84(H84), C46(H46), C77(H77), C57(H57),
  C83(H83), C86(H86), C56(H56), C47(H47), C81(H81), C87(H87), C82(H82), C88(H88)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C39(H39A,H39B,
 H39C), C59(H59A,H59B,H59C), C49(H49A,H49B,H49C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.75193(2) 0.40031(2) 0.94291(2) 0.01501(6) Uani 1 1 d . . . . .
Zn1 Zn 0.24790(2) 0.37927(2) 0.44045(2) 0.01463(6) Uani 1 1 d . . . . .
S2 S 0.78561(4) 0.37487(2) 1.19794(3) 0.02492(13) Uani 1 1 d . . . . .
O1 O 0.29080(8) 0.38368(6) 0.55157(8) 0.0191(3) Uani 1 1 d . . . . .
O3 O 0.85211(8) 0.41529(6) 1.00888(8) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.35100(9) 0.38504(6) 0.69504(9) 0.0243(4) Uani 1 1 d . . . . .
H2A H 0.3178 0.4039 0.6667 0.036 Uiso 1 1 calc GR . . . .
O4 O 0.98270(9) 0.42028(7) 1.10216(9) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.9690 0.4208 1.0544 0.046 Uiso 1 1 calc GR . . . .
N5 N 0.11743(9) 0.43919(6) 0.35805(9) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.27438(10) 0.40926(7) 0.34212(10) 0.0156(4) Uani 1 1 d . . . . .
N6 N 0.16879(10) 0.44206(6) 0.42656(9) 0.0146(4) Uani 1 1 d . . . . .
N14 N 0.66815(10) 0.45554(7) 0.89969(10) 0.0160(4) Uani 1 1 d . . . . .
N10 N 0.79290(10) 0.40071(7) 0.84219(10) 0.0172(4) Uani 1 1 d . . . . .
N13 N 0.62627(9) 0.44192(7) 0.82877(10) 0.0148(4) Uani 1 1 d . . . . .
N12 N 0.68974(10) 0.33415(7) 0.89617(10) 0.0175(4) Uani 1 1 d . . . . .
N4 N 0.16777(10) 0.32607(7) 0.38666(10) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.13075(10) 0.34241(7) 0.31519(10) 0.0157(4) Uani 1 1 d . . . . .
N1 N 0.21367(10) 0.41612(7) 0.28197(10) 0.0153(4) Uani 1 1 d . . . . .
N11 N 0.65072(10) 0.34165(7) 0.82199(10) 0.0171(4) Uani 1 1 d . . . . .
N9 N 0.73683(10) 0.40959(7) 0.77866(10) 0.0171(4) Uani 1 1 d . . . . .
N7 N 0.33625(10) 0.31900(7) 0.45314(10) 0.0160(4) Uani 1 1 d . . . . .
N15 N 0.72685(10) 0.39283(7) 1.05546(10) 0.0183(4) Uani 1 1 d . . . . .
N8 N 0.38207(10) 0.34844(7) 0.64986(10) 0.0200(4) Uani 1 1 d . . . . .
N16 N 0.92091(11) 0.40726(8) 1.13358(11) 0.0247(4) Uani 1 1 d . . . . .
C24 C 0.14314(12) 0.47915(8) 0.46891(12) 0.0150(4) Uani 1 1 d . . . . .
C33 C 0.36354(12) 0.28222(8) 0.40730(12) 0.0164(4) Uani 1 1 d . . . . .
C34 C 0.33542(12) 0.27513(9) 0.32926(13) 0.0204(5) Uani 1 1 d . . . . .
H34 H 0.2961 0.2974 0.3018 0.024 Uiso 1 1 calc R . . . .
C31 C 0.34685(12) 0.35139(8) 0.57922(12) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.33616(12) 0.41886(8) 0.31554(12) 0.0171(4) Uani 1 1 d . . . . .
C25 C 0.18817(12) 0.49376(8) 0.54507(12) 0.0160(4) Uani 1 1 d . . . . .
C63 C 0.65525(12) 0.51770(8) 1.00383(12) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.07441(12) 0.49982(8) 0.42811(12) 0.0162(4) Uani 1 1 d . . . . .
H23 H 0.0439 0.5262 0.4451 0.019 Uiso 1 1 calc R . . . .
C22 C 0.05989(12) 0.47383(8) 0.35765(12) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.41162(12) 0.41517(8) 0.36596(13) 0.0177(4) Uani 1 1 d . . . . .
C62 C 0.62798(12) 0.49276(8) 0.92822(12) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.31543(13) 0.43178(8) 0.23805(12) 0.0195(5) Uani 1 1 d . . . . .
H3 H 0.3480 0.4401 0.2053 0.023 Uiso 1 1 calc R . . . .
C69 C 0.85908(12) 0.40590(8) 1.08163(12) 0.0182(4) Uani 1 1 d . . . . .
C30 C 0.26474(12) 0.50379(8) 0.55600(12) 0.0178(4) Uani 1 1 d . . . . .
H30 H 0.2878 0.5023 0.5137 0.021 Uiso 1 1 calc R . . . .
C2 C 0.23769(12) 0.43005(8) 0.21865(12) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.85750(12) 0.41465(8) 0.82336(12) 0.0179(4) Uani 1 1 d . . . . .
C38 C 0.42234(12) 0.25002(8) 0.44746(12) 0.0187(5) Uani 1 1 d . . . . .
C68 C 0.73140(13) 0.52168(8) 1.03822(12) 0.0189(5) Uani 1 1 d . . . . .
H68 H 0.7676 0.5075 1.0130 0.023 Uiso 1 1 calc R . . . .
C41 C 0.84213(13) 0.43379(8) 0.74836(13) 0.0206(5) Uani 1 1 d . . . . .
H41 H 0.8775 0.4467 0.7212 0.025 Uiso 1 1 calc R . . . .
C71 C 0.66711(13) 0.37946(8) 1.08798(13) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.12398(13) 0.25332(9) 0.31656(13) 0.0232(5) Uani 1 1 d . . . . .
H13 H 0.1128 0.2168 0.3018 0.028 Uiso 1 1 calc R . . . .
C37 C 0.45384(13) 0.20955(9) 0.41071(13) 0.0246(5) Uani 1 1 d . . . . .
H37 H 0.4940 0.1877 0.4377 0.029 Uiso 1 1 calc R . . . .
C64 C 0.60309(13) 0.53909(9) 1.04211(13) 0.0224(5) Uani 1 1 d . . . . .
H64 H 0.5510 0.5368 1.0194 0.027 Uiso 1 1 calc R . . . .
C52 C 0.67119(12) 0.28497(8) 0.91787(13) 0.0190(5) Uani 1 1 d . . . . .
C61 C 0.56032(12) 0.50282(8) 0.87546(13) 0.0190(5) Uani 1 1 d . . . . .
H61 H 0.5218 0.5272 0.8812 0.023 Uiso 1 1 calc R . . . .
C60 C 0.56101(12) 0.47002(8) 0.81325(12) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.16369(12) 0.27163(8) 0.38771(13) 0.0189(5) Uani 1 1 d . . . . .
C40 C 0.76561(13) 0.43019(8) 0.72162(12) 0.0182(5) Uani 1 1 d . . . . .
C53 C 0.70585(13) 0.26199(8) 0.99327(13) 0.0213(5) Uani 1 1 d . . . . .
C29 C 0.30775(13) 0.51595(8) 0.62762(13) 0.0202(5) Uani 1 1 d . . . . .
H29 H 0.3599 0.5228 0.6342 0.024 Uiso 1 1 calc R . . . .
C12 C 0.10419(13) 0.29877(9) 0.27184(13) 0.0211(5) Uani 1 1 d . . . . .
C21 C -0.00455(12) 0.48038(9) 0.29120(12) 0.0187(5) Uani 1 1 d . . . . .
H21A H 0.0142 0.4857 0.2449 0.028 Uiso 1 1 calc GR . . . .
H21B H -0.0344 0.5119 0.2993 0.028 Uiso 1 1 calc GR . . . .
H21C H -0.0360 0.4478 0.2856 0.028 Uiso 1 1 calc GR . . . .
C26 C 0.15541(13) 0.49681(9) 0.60762(12) 0.0212(5) Uani 1 1 d . . . . .
H26 H 0.1030 0.4908 0.6009 0.025 Uiso 1 1 calc R . . . .
C35 C 0.36658(13) 0.23465(9) 0.29313(13) 0.0237(5) Uani 1 1 d . . . . .
H35 H 0.3482 0.2288 0.2400 0.028 Uiso 1 1 calc R . . . .
C15 C 0.19913(12) 0.24096(8) 0.45695(13) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.18604(13) 0.44159(9) 0.14335(12) 0.0221(5) Uani 1 1 d . . . . .
H1A H 0.1430 0.4169 0.1356 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.2129 0.4363 0.1025 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.1683 0.4791 0.1425 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.37166(12) 0.31535(8) 0.52406(12) 0.0161(4) Uani 1 1 d . . . . .
C50 C 0.60730(12) 0.29740(8) 0.79875(13) 0.0212(5) Uani 1 1 d . . . . .
C76 C 0.68880(14) 0.36741(9) 1.16613(13) 0.0236(5) Uani 1 1 d . . . . .
C43 C 0.93113(12) 0.40526(9) 0.87582(13) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.06044(15) 0.30319(9) 0.19148(13) 0.0292(6) Uani 1 1 d . . . . .
H11A H 0.0152 0.3249 0.1899 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.0460 0.2669 0.1713 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.0913 0.3207 0.1604 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.27480(13) 0.51810(8) 0.68984(13) 0.0222(5) Uani 1 1 d . . . . .
H28 H 0.3044 0.5261 0.7391 0.027 Uiso 1 1 calc R . . . .
C27 C 0.19861(13) 0.50850(9) 0.67972(13) 0.0237(5) Uani 1 1 d . . . . .
H27 H 0.1758 0.5099 0.7222 0.028 Uiso 1 1 calc R . . . .
C70 C 0.79011(13) 0.39262(8) 1.10657(12) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.42551(13) 0.43054(9) 0.44256(13) 0.0220(5) Uani 1 1 d . . . . .
H10 H 0.3858 0.4447 0.4629 0.026 Uiso 1 1 calc R . . . .
C39 C 0.71952(14) 0.44535(9) 0.64503(13) 0.0240(5) Uani 1 1 d . . . . .
H39A H 0.7088 0.4129 0.6131 0.036 Uiso 1 1 calc GR . . . .
H39B H 0.7472 0.4715 0.6209 0.036 Uiso 1 1 calc GR . . . .
H39C H 0.6722 0.4616 0.6508 0.036 Uiso 1 1 calc GR . . . .
C59 C 0.50412(13) 0.46525(10) 0.73973(13) 0.0252(5) Uani 1 1 d . . . . .
H59A H 0.5263 0.4773 0.6978 0.038 Uiso 1 1 calc GR . . . .
H59B H 0.4606 0.4879 0.7416 0.038 Uiso 1 1 calc GR . . . .
H59C H 0.4882 0.4274 0.7315 0.038 Uiso 1 1 calc GR . . . .
C51 C 0.61912(12) 0.26128(9) 0.85851(14) 0.0229(5) Uani 1 1 d . . . . .
H51 H 0.5961 0.2268 0.8591 0.028 Uiso 1 1 calc R . . . .
C67 C 0.75475(14) 0.54627(9) 1.10908(13) 0.0235(5) Uani 1 1 d . . . . .
H67 H 0.8068 0.5486 1.1321 0.028 Uiso 1 1 calc R . . . .
C72 C 0.59175(13) 0.37783(8) 1.04979(14) 0.0241(5) Uani 1 1 d . . . . .
H72 H 0.5770 0.3864 0.9971 0.029 Uiso 1 1 calc R . . . .
C7 C 0.54215(14) 0.39085(9) 0.38413(16) 0.0305(6) Uani 1 1 d . . . . .
H7 H 0.5823 0.3773 0.3639 0.037 Uiso 1 1 calc R . . . .
C6 C 0.47129(13) 0.39579(9) 0.33732(14) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.4632 0.3859 0.2851 0.029 Uiso 1 1 calc R . . . .
C20 C 0.19292(13) 0.25891(9) 0.52862(13) 0.0250(5) Uani 1 1 d . . . . .
H20 H 0.1644 0.2905 0.5329 0.030 Uiso 1 1 calc R . . . .
C17 C 0.27647(14) 0.16704(9) 0.51718(15) 0.0306(6) Uani 1 1 d . . . . .
H17 H 0.3054 0.1356 0.5133 0.037 Uiso 1 1 calc R . . . .
C58 C 0.78042(14) 0.27173(9) 1.02887(13) 0.0246(5) Uani 1 1 d . . . . .
H58 H 0.8098 0.2949 1.0051 0.030 Uiso 1 1 calc R . . . .
C49 C 0.55788(13) 0.29146(10) 0.72108(14) 0.0278(5) Uani 1 1 d . . . . .
H49A H 0.5329 0.3260 0.7051 0.042 Uiso 1 1 calc GR . . . .
H49B H 0.5200 0.2636 0.7221 0.042 Uiso 1 1 calc GR . . . .
H49C H 0.5882 0.2809 0.6850 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.42457(14) 0.20223(9) 0.33338(14) 0.0257(5) Uani 1 1 d . . . . .
H36 H 0.4445 0.1745 0.3072 0.031 Uiso 1 1 calc R . . . .
C16 C 0.24079(13) 0.19446(9) 0.45159(14) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.2448 0.1815 0.4030 0.031 Uiso 1 1 calc R . . . .
C9 C 0.49657(14) 0.42529(10) 0.48923(14) 0.0288(5) Uani 1 1 d . . . . .
H9 H 0.5051 0.4353 0.5414 0.035 Uiso 1 1 calc R . . . .
C65 C 0.62682(14) 0.56371(9) 1.11303(13) 0.0262(5) Uani 1 1 d . . . . .
H65 H 0.5909 0.5780 1.1385 0.031 Uiso 1 1 calc R . . . .
C73 C 0.53912(14) 0.36341(9) 1.09056(15) 0.0279(5) Uani 1 1 d . . . . .
H73 H 0.4875 0.3622 1.0657 0.033 Uiso 1 1 calc R . . . .
C44 C 0.98421(13) 0.44646(10) 0.89429(14) 0.0276(5) Uani 1 1 d . . . . .
H44 H 0.9721 0.4821 0.8756 0.033 Uiso 1 1 calc R . . . .
C48 C 0.95023(14) 0.35346(10) 0.90463(14) 0.0284(5) Uani 1 1 d . . . . .
H48 H 0.9142 0.3251 0.8941 0.034 Uiso 1 1 calc R . . . .
C18 C 0.27009(14) 0.18513(10) 0.58799(16) 0.0339(6) Uani 1 1 d . . . . .
H18 H 0.2945 0.1662 0.6326 0.041 Uiso 1 1 calc R . . . .
C66 C 0.70240(14) 0.56744(9) 1.14640(13) 0.0260(5) Uani 1 1 d . . . . .
H66 H 0.7186 0.5844 1.1947 0.031 Uiso 1 1 calc R . . . .
C8 C 0.55517(14) 0.40553(10) 0.46022(16) 0.0310(6) Uani 1 1 d . . . . .
H8 H 0.6040 0.4021 0.4922 0.037 Uiso 1 1 calc R . . . .
C75 C 0.63540(15) 0.35263(10) 1.20668(15) 0.0309(6) Uani 1 1 d . . . . .
H75 H 0.6498 0.3442 1.2595 0.037 Uiso 1 1 calc R . . . .
C45 C 1.05466(14) 0.43564(12) 0.93989(15) 0.0374(7) Uani 1 1 d . . . . .
H45 H 1.0901 0.4642 0.9533 0.045 Uiso 1 1 calc R . . . .
C19 C 0.22803(14) 0.23102(10) 0.59392(14) 0.0299(6) Uani 1 1 d . . . . .
H19 H 0.2232 0.2434 0.6426 0.036 Uiso 1 1 calc R . . . .
B1 B 0.13317(14) 0.40330(9) 0.29251(14) 0.0157(5) Uani 1 1 d . . . . .
H1 H 0.0952 0.4106 0.2441 0.019 Uiso 1 1 calc R . . . .
C74 C 0.56123(15) 0.35051(9) 1.16832(15) 0.0324(6) Uani 1 1 d . . . . .
H74 H 0.5242 0.3401 1.1951 0.039 Uiso 1 1 calc R . . . .
C54 C 0.66389(15) 0.22682(9) 1.02886(15) 0.0310(6) Uani 1 1 d . . . . .
H54 H 0.6129 0.2195 1.0055 0.037 Uiso 1 1 calc R . . . .
C85 C 0.20148(15) 0.68401(10) 0.62221(14) 0.0334(6) Uani 1 1 d . . . . .
H85 H 0.2505 0.6878 0.6133 0.040 Uiso 1 1 calc R . . . .
C79 C 0.10942(16) 0.36703(10) 0.62826(17) 0.0367(6) Uani 1 1 d . . . . .
H79 H 0.1557 0.3713 0.6133 0.044 Uiso 1 1 calc R . . . .
C78 C 0.04550(17) 0.35206(11) 0.57502(17) 0.0397(7) Uani 1 1 d . . . . .
H78 H 0.0476 0.3465 0.5233 0.048 Uiso 1 1 calc R . . . .
C80 C 0.10594(16) 0.37584(10) 0.70320(16) 0.0358(6) Uani 1 1 d . . . . .
H80 H 0.1497 0.3864 0.7397 0.043 Uiso 1 1 calc R . . . .
C55 C 0.69680(18) 0.20285(10) 1.09788(16) 0.0407(7) Uani 1 1 d . . . . .
H55 H 0.6682 0.1787 1.1212 0.049 Uiso 1 1 calc R . . . .
B2 B 0.65445(14) 0.39708(10) 0.78122(14) 0.0173(5) Uani 1 1 d . . . . .
H2 H 0.6222 0.3960 0.7283 0.021 Uiso 1 1 calc R . . . .
C84 C 0.15999(15) 0.63861(10) 0.59699(15) 0.0330(6) Uani 1 1 d . . . . .
H84 H 0.1804 0.6109 0.5710 0.040 Uiso 1 1 calc R . . . .
C46 C 1.07348(15) 0.38435(13) 0.96557(16) 0.0419(7) Uani 1 1 d . . . . .
H46 H 1.1225 0.3771 0.9952 0.050 Uiso 1 1 calc R . . . .
C77 C -0.02179(16) 0.34513(11) 0.59742(18) 0.0427(7) Uani 1 1 d . . . . .
H77 H -0.0656 0.3344 0.5612 0.051 Uiso 1 1 calc R . . . .
C57 C 0.81256(17) 0.24819(10) 1.09864(14) 0.0345(6) Uani 1 1 d . . . . .
H57 H 0.8633 0.2558 1.1228 0.041 Uiso 1 1 calc R . . . .
C83 C 0.08847(15) 0.63324(11) 0.60950(15) 0.0359(6) Uani 1 1 d . . . . .
H83 H 0.0597 0.6018 0.5919 0.043 Uiso 1 1 calc R . . . .
C86 C 0.17240(18) 0.72437(11) 0.66061(16) 0.0431(7) Uani 1 1 d . . . . .
H86 H 0.2013 0.7558 0.6779 0.052 Uiso 1 1 calc R . . . .
C56 C 0.77043(19) 0.21350(10) 1.13310(16) 0.0415(7) Uani 1 1 d . . . . .
H56 H 0.7923 0.1972 1.1808 0.050 Uiso 1 1 calc R . . . .
C47 C 1.02140(15) 0.34295(12) 0.94856(16) 0.0398(7) Uani 1 1 d . . . . .
H47 H 1.0344 0.3074 0.9670 0.048 Uiso 1 1 calc R . . . .
C81 C 0.03845(17) 0.36929(10) 0.72495(16) 0.0379(7) Uani 1 1 d . . . . .
H81 H 0.0359 0.3755 0.7764 0.045 Uiso 1 1 calc R . . . .
C87 C 0.10019(19) 0.71870(11) 0.67374(17) 0.0471(8) Uani 1 1 d . . . . .
H87 H 0.0801 0.7460 0.7006 0.057 Uiso 1 1 calc R . . . .
C82 C -0.02485(16) 0.35385(11) 0.67199(18) 0.0412(7) Uani 1 1 d . . . . .
H82 H -0.0710 0.3492 0.6872 0.049 Uiso 1 1 calc R . . . .
C88 C 0.05848(16) 0.67323(12) 0.64735(17) 0.0425(7) Uani 1 1 d . . . . .
H88 H 0.0091 0.6694 0.6552 0.051 Uiso 1 1 calc R . . . .
S1 S 0.44255(3) 0.26756(2) 0.54411(3) 0.02140(12) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn2 N14 127.54(7) . . ?
O3 Zn2 N10 93.14(6) . . ?
O3 Zn2 N12 138.10(7) . . ?
O3 Zn2 N15 79.57(7) . . ?
N14 Zn2 N10 92.87(7) . . ?
N14 Zn2 N15 96.43(7) . . ?
N10 Zn2 N15 170.47(7) . . ?
N12 Zn2 N14 94.32(7) . . ?
N12 Zn2 N10 85.59(7) . . ?
N12 Zn2 N15 95.72(7) . . ?
O1 Zn1 N2 136.62(7) . . ?
O1 Zn1 N6 100.67(6) . . ?
O1 Zn1 N4 126.36(6) . . ?
O1 Zn1 N7 79.38(6) . . ?
N2 Zn1 N6 85.52(6) . . ?
N2 Zn1 N7 91.32(6) . . ?
N6 Zn1 N7 175.41(6) . . ?
N4 Zn1 N2 96.07(7) . . ?
N4 Zn1 N6 90.98(7) . . ?
N4 Zn1 N7 92.66(7) . . ?
C70 S2 C76 88.68(11) . . ?
C31 O1 Zn1 116.72(13) . . ?
C69 O3 Zn2 115.82(13) . . ?
N8 O2 H2A 109.5 . . ?
N16 O4 H4 109.5 . . ?
N6 N5 B1 120.35(16) . . ?
C22 N5 N6 110.19(16) . . ?
C22 N5 B1 129.27(18) . . ?
N1 N2 Zn1 114.42(12) . . ?
C4 N2 Zn1 138.06(15) . . ?
C4 N2 N1 106.98(16) . . ?
N5 N6 Zn1 112.49(12) . . ?
C24 N6 Zn1 139.20(15) . . ?
C24 N6 N5 106.83(16) . . ?
N13 N14 Zn2 113.49(12) . . ?
C62 N14 Zn2 136.66(15) . . ?
C62 N14 N13 106.46(17) . . ?
N9 N10 Zn2 111.94(12) . . ?
C42 N10 Zn2 135.99(15) . . ?
C42 N10 N9 106.44(17) . . ?
N14 N13 B2 120.04(17) . . ?
C60 N13 N14 110.29(17) . . ?
C60 N13 B2 129.56(18) . . ?
N11 N12 Zn2 114.03(12) . . ?
C52 N12 Zn2 138.71(16) . . ?
C52 N12 N11 107.11(17) . . ?
N3 N4 Zn1 113.89(12) . . ?
C14 N4 Zn1 132.19(15) . . ?
C14 N4 N3 106.81(17) . . ?
N4 N3 B1 119.41(16) . . ?
C12 N3 N4 110.07(17) . . ?
C12 N3 B1 130.02(18) . . ?
N2 N1 B1 119.74(16) . . ?
C2 N1 N2 109.65(17) . . ?
C2 N1 B1 130.41(18) . . ?
N12 N11 B2 120.36(17) . . ?
C50 N11 N12 109.21(17) . . ?
C50 N11 B2 130.09(19) . . ?
N10 N9 B2 119.53(16) . . ?
C40 N9 N10 110.32(17) . . ?
C40 N9 B2 130.13(18) . . ?
C33 N7 Zn1 137.93(14) . . ?
C32 N7 Zn1 110.21(14) . . ?
C32 N7 C33 111.81(18) . . ?
C71 N15 Zn2 139.48(15) . . ?
C70 N15 Zn2 108.41(14) . . ?
C70 N15 C71 110.97(18) . . ?
C31 N8 O2 110.72(17) . . ?
C69 N16 O4 111.36(18) . . ?
N6 C24 C25 120.08(19) . . ?
N6 C24 C23 109.76(18) . . ?
C23 C24 C25 130.11(18) . . ?
N7 C33 C34 125.4(2) . . ?
N7 C33 C38 113.60(18) . . ?
C34 C33 C38 120.99(19) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 H34 121.1 . . ?
O1 C31 C32 116.42(18) . . ?
N8 C31 O1 125.75(19) . . ?
N8 C31 C32 117.83(19) . . ?
N2 C4 C5 121.03(19) . . ?
N2 C4 C3 109.60(19) . . ?
C3 C4 C5 129.4(2) . . ?
C30 C25 C24 120.49(19) . . ?
C30 C25 C26 118.6(2) . . ?
C26 C25 C24 120.87(19) . . ?
C68 C63 C62 122.36(19) . . ?
C68 C63 C64 118.6(2) . . ?
C64 C63 C62 119.1(2) . . ?
C24 C23 H23 127.1 . . ?
C22 C23 C24 105.87(17) . . ?
C22 C23 H23 127.1 . . ?
N5 C22 C23 107.34(18) . . ?
N5 C22 C21 123.13(18) . . ?
C23 C22 C21 129.53(18) . . ?
C10 C5 C4 121.85(19) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C10 118.4(2) . . ?
N14 C62 C63 122.44(19) . . ?
N14 C62 C61 109.65(19) . . ?
C61 C62 C63 127.91(19) . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.03(19) . . ?
C2 C3 H3 127.0 . . ?
O3 C69 C70 116.71(19) . . ?
N16 C69 O3 126.2(2) . . ?
N16 C69 C70 117.08(19) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
N1 C2 C3 107.74(19) . . ?
N1 C2 C1 123.57(19) . . ?
C3 C2 C1 128.69(19) . . ?
N10 C42 C41 109.5(2) . . ?
N10 C42 C43 121.60(19) . . ?
C41 C42 C43 128.7(2) . . ?
C33 C38 S1 109.77(15) . . ?
C37 C38 C33 120.9(2) . . ?
C37 C38 S1 129.25(18) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.5(2) . . ?
C67 C68 H68 119.8 . . ?
C42 C41 H41 126.8 . . ?
C40 C41 C42 106.44(19) . . ?
C40 C41 H41 126.8 . . ?
N15 C71 C76 113.6(2) . . ?
N15 C71 C72 125.6(2) . . ?
C72 C71 C76 120.8(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.57(19) . . ?
C38 C37 H37 121.2 . . ?
C36 C37 C38 117.6(2) . . ?
C36 C37 H37 121.2 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(2) . . ?
C65 C64 H64 119.7 . . ?
N12 C52 C53 122.1(2) . . ?
N12 C52 C51 109.3(2) . . ?
C51 C52 C53 128.53(19) . . ?
C62 C61 H61 127.0 . . ?
C60 C61 C62 106.06(18) . . ?
C60 C61 H61 127.0 . . ?
N13 C60 C61 107.54(19) . . ?
N13 C60 C59 123.24(19) . . ?
C61 C60 C59 129.2(2) . . ?
N4 C14 C13 109.21(19) . . ?
N4 C14 C15 120.54(19) . . ?
C13 C14 C15 130.24(19) . . ?
N9 C40 C41 107.31(19) . . ?
N9 C40 C39 124.0(2) . . ?
C41 C40 C39 128.7(2) . . ?
C58 C53 C52 122.0(2) . . ?
C58 C53 C54 118.4(2) . . ?
C54 C53 C52 119.4(2) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
N3 C12 C13 107.3(2) . . ?
N3 C12 C11 123.0(2) . . ?
C13 C12 C11 129.6(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(2) . . ?
C36 C35 H35 119.5 . . ?
C20 C15 C14 120.44(19) . . ?
C20 C15 C16 119.1(2) . . ?
C16 C15 C14 120.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N7 C32 C31 117.27(19) . . ?
N7 C32 S1 115.90(16) . . ?
C31 C32 S1 126.83(16) . . ?
N11 C50 C51 107.6(2) . . ?
N11 C50 C49 123.8(2) . . ?
C51 C50 C49 128.6(2) . . ?
C71 C76 S2 110.06(17) . . ?
C75 C76 S2 129.5(2) . . ?
C75 C76 C71 120.5(2) . . ?
C44 C43 C42 121.5(2) . . ?
C44 C43 C48 118.6(2) . . ?
C48 C43 C42 119.8(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
N15 C70 S2 116.63(17) . . ?
N15 C70 C69 118.00(19) . . ?
C69 C70 S2 125.34(17) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C51 H51 126.6 . . ?
C50 C51 C52 106.72(19) . . ?
C50 C51 H51 126.6 . . ?
C68 C67 H67 119.8 . . ?
C66 C67 C68 120.4(2) . . ?
C66 C67 H67 119.8 . . ?
C71 C72 H72 120.8 . . ?
C73 C72 C71 118.3(2) . . ?
C73 C72 H72 120.8 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.0(2) . . ?
C57 C58 H58 119.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(2) . . ?
C66 C65 H65 119.9 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(2) . . ?
C74 C73 H73 119.7 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.5(2) . . ?
C47 C48 H48 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C67 C66 H66 120.1 . . ?
C65 C66 C67 119.7(2) . . ?
C65 C66 H66 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C76 C75 H75 120.8 . . ?
C74 C75 C76 118.3(2) . . ?
C74 C75 H75 120.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.1 . . ?
N5 B1 N3 109.25(17) . . ?
N5 B1 N1 108.58(17) . . ?
N5 B1 H1 110.3 . . ?
N3 B1 H1 110.3 . . ?
N1 B1 N3 108.10(16) . . ?
N1 B1 H1 110.3 . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.4(2) . . ?
C75 C74 H74 119.3 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.4(3) . . ?
C86 C85 H85 119.8 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0(3) . . ?
C79 C78 H78 120.1 . . ?
C79 C78 C77 119.8(3) . . ?
C77 C78 H78 120.1 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.9(2) . . ?
C56 C55 H55 119.6 . . ?
N13 B2 N11 108.04(17) . . ?
N13 B2 H2 110.2 . . ?
N11 B2 H2 110.2 . . ?
N9 B2 N13 108.64(17) . . ?
N9 B2 N11 109.56(17) . . ?
N9 B2 H2 110.2 . . ?
C85 C84 H84 120.1 . . ?
C85 C84 C83 119.8(3) . . ?
C83 C84 H84 120.1 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C78 C77 H77 120.0 . . ?
C82 C77 C78 119.9(3) . . ?
C82 C77 H77 120.0 . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.9(3) . . ?
C56 C57 H57 120.1 . . ?
C84 C83 H83 119.8 . . ?
C88 C83 C84 120.5(3) . . ?
C88 C83 H83 119.8 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.7(3) . . ?
C87 C86 H86 120.2 . . ?
C55 C56 C57 119.7(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(3) . . ?
C82 C81 H81 120.0 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.5(3) . . ?
C88 C87 H87 120.2 . . ?
C77 C82 C81 120.5(3) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.1(3) . . ?
C87 C88 H88 120.0 . . ?
C32 S1 C38 88.92(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O3 1.9795(15) . ?
Zn2 N14 2.0666(17) . ?
Zn2 N10 2.1118(17) . ?
Zn2 N12 2.0579(17) . ?
Zn2 N15 2.1832(17) . ?
Zn1 O1 1.9793(15) . ?
Zn1 N2 2.0738(17) . ?
Zn1 N6 2.0959(17) . ?
Zn1 N4 2.0411(17) . ?
Zn1 N7 2.1695(17) . ?
S2 C76 1.742(3) . ?
S2 C70 1.722(2) . ?
O1 C31 1.305(2) . ?
O3 C69 1.307(3) . ?
O2 H2A 0.8400 . ?
O2 N8 1.417(2) . ?
O4 H4 0.8400 . ?
O4 N16 1.410(2) . ?
N5 N6 1.373(2) . ?
N5 C22 1.354(3) . ?
N5 B1 1.553(3) . ?
N2 N1 1.375(2) . ?
N2 C4 1.343(3) . ?
N6 C24 1.342(2) . ?
N14 N13 1.374(2) . ?
N14 C62 1.348(3) . ?
N10 N9 1.370(2) . ?
N10 C42 1.345(3) . ?
N13 C60 1.353(3) . ?
N13 B2 1.556(3) . ?
N12 N11 1.377(2) . ?
N12 C52 1.342(3) . ?
N4 N3 1.372(2) . ?
N4 C14 1.346(3) . ?
N3 C12 1.354(3) . ?
N3 B1 1.561(3) . ?
N1 C2 1.355(3) . ?
N1 B1 1.558(3) . ?
N11 C50 1.359(3) . ?
N11 B2 1.561(3) . ?
N9 C40 1.354(3) . ?
N9 B2 1.548(3) . ?
N7 C33 1.393(3) . ?
N7 C32 1.297(3) . ?
N15 C71 1.390(3) . ?
N15 C70 1.305(3) . ?
N8 C31 1.291(3) . ?
N16 C69 1.294(3) . ?
C24 C25 1.475(3) . ?
C24 C23 1.401(3) . ?
C33 C34 1.393(3) . ?
C33 C38 1.399(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C31 C32 1.479(3) . ?
C4 C5 1.473(3) . ?
C4 C3 1.397(3) . ?
C25 C30 1.391(3) . ?
C25 C26 1.391(3) . ?
C63 C62 1.474(3) . ?
C63 C68 1.393(3) . ?
C63 C64 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(3) . ?
C22 C21 1.486(3) . ?
C5 C10 1.397(3) . ?
C5 C6 1.392(3) . ?
C62 C61 1.401(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(3) . ?
C69 C70 1.468(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(3) . ?
C2 C1 1.494(3) . ?
C42 C41 1.397(3) . ?
C42 C43 1.478(3) . ?
C38 C37 1.392(3) . ?
C38 S1 1.749(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.375(3) . ?
C71 C76 1.404(3) . ?
C71 C72 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(3) . ?
C13 C12 1.380(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(3) . ?
C52 C53 1.475(3) . ?
C52 C51 1.389(3) . ?
C61 H61 0.9500 . ?
C61 C60 1.384(3) . ?
C60 C59 1.492(3) . ?
C14 C15 1.477(3) . ?
C40 C39 1.492(3) . ?
C53 C58 1.390(3) . ?
C53 C54 1.405(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(3) . ?
C12 C11 1.490(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C15 C20 1.392(3) . ?
C15 C16 1.393(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C32 S1 1.729(2) . ?
C50 C51 1.376(3) . ?
C50 C49 1.490(3) . ?
C76 C75 1.393(3) . ?
C43 C44 1.393(3) . ?
C43 C48 1.394(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C51 H51 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.389(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(3) . ?
C7 C8 1.384(4) . ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(3) . ?
C17 C18 1.380(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.388(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 H36 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.403(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C66 H66 0.9500 . ?
C8 H8 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.377(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.365(4) . ?
C19 H19 0.9500 . ?
B1 H1 1.0000 . ?
C74 H74 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C85 H85 0.9500 . ?
C85 C84 1.372(4) . ?
C85 C86 1.385(4) . ?
C79 H79 0.9500 . ?
C79 C78 1.384(4) . ?
C79 C80 1.382(4) . ?
C78 H78 0.9500 . ?
C78 C77 1.389(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(4) . ?
B2 H2 1.0000 . ?
C84 H84 0.9500 . ?
C84 C83 1.382(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C77 H77 0.9500 . ?
C77 C82 1.373(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(4) . ?
C83 H83 0.9500 . ?
C83 C88 1.381(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.399(4) . ?
C56 H56 0.9500 . ?
C47 H47 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.377(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(4) . ?
C82 H82 0.9500 . ?
C88 H88 0.9500 . ?
