#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558353.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_1558353
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 H32 B N7 O2 S Zn'
_chemical_formula_sum            'C38 H32 B N7 O2 S Zn'
_chemical_formula_weight         726.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 95.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8071(5)
_cell_length_b                   20.2004(10)
_cell_length_c                   14.5401(11)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.418
_cell_measurement_theta_min      2.345
_cell_volume                     3449.0(3)
_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  'XL (Sheldrick, 2008)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.2607
_exptl_absorpt_correction_T_min  0.2222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1184 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8908. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+2.4764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6118
_reflns_number_total             6548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_4
_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               1558353
_shelx_shelxl_version_number     2016/6
_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   0.735
_shelx_estimated_absorpt_t_min   0.735
_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
2. Rigid body (RIGU) restrains
 Zn1, N7, C32, C31, O1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C26(H26), C23(H23), C37(H37), C20(H20), C27(H27), C29(H29),
 C30(H30), C6(H6), C10(H10), C36(H36), C18(H18), C16(H16), C38(H38), C17(H17),
 C19(H19), C28(H28), C8(H8), C35(H35), C7(H7), C9(H9)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn 0.70893(2) 0.66030(2) 0.55139(2) 0.01666(6) Uani 1 1 d . U . . .
S1 S 0.61553(4) 0.88118(2) 0.55952(3) 0.02563(10) Uani 1 1 d . . . . .
N2 N 0.78189(11) 0.56675(6) 0.59389(9) 0.0178(3) Uani 1 1 d . . . . .
N7 N 0.65041(11) 0.76369(6) 0.49814(9) 0.0181(2) Uani 1 1 d . U . . .
N6 N 0.59282(11) 0.61248(6) 0.46158(9) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.63908(10) 0.79976(6) 0.73423(8) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.80712(11) 0.53017(6) 0.51853(9) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.68354(9) 0.70492(5) 0.66774(7) 0.0204(2) Uani 1 1 d . U . . .
C32 C 0.63982(13) 0.79733(8) 0.57273(10) 0.0185(3) Uani 1 1 d . U . . .
N4 N 0.83884(11) 0.66843(6) 0.46889(9) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.83001(11) 0.62059(6) 0.40159(9) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.81198(12) 0.52928(8) 0.66863(10) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.85216(12) 0.47072(7) 0.54668(11) 0.0174(3) Uani 1 1 d . . . . .
N5 N 0.63888(11) 0.56476(6) 0.40930(9) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.90075(13) 0.71794(7) 0.43811(11) 0.0187(3) Uani 1 1 d . . . . .
C31 C 0.65481(13) 0.76529(8) 0.66718(10) 0.0191(3) Uani 1 1 d . U . . .
C15 C 0.92894(13) 0.77725(8) 0.49546(11) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.40150(13) 0.65732(7) 0.47932(11) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.85570(13) 0.46844(8) 0.64175(11) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.882303 0.432924 0.681052 0.023 Uiso 1 1 calc R . . . .
C34 C 0.64027(13) 0.80483(8) 0.42113(11) 0.0197(3) Uani 1 1 d . . . . .
C24 C 0.47972(13) 0.61145(7) 0.43861(10) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.93091(13) 0.70243(8) 0.35024(11) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.974589 0.728784 0.312896 0.024 Uiso 1 1 calc R . . . .
C5 C 0.79948(13) 0.55207(8) 0.76378(11) 0.0203(3) Uani 1 1 d . . . . .
C26 C 0.30661(13) 0.68183(8) 0.42418(11) 0.0202(3) Uani 1 1 d . . . . .
H26 H 0.293078 0.668496 0.361336 0.024 Uiso 1 1 calc R . . . .
C23 C 0.45284(14) 0.56247(8) 0.37162(11) 0.0220(3) Uani 1 1 d . . . . .
H23 H 0.379165 0.551242 0.343357 0.026 Uiso 1 1 calc R . . . .
C1 C 0.89128(13) 0.42077(8) 0.48092(11) 0.0203(3) Uani 1 1 d . . . . .
H1A H 0.825434 0.403701 0.441387 0.030 Uiso 1 1 calc GR . . . .
H1B H 0.929529 0.384195 0.515875 0.030 Uiso 1 1 calc GR . . . .
H1C H 0.944488 0.441702 0.442410 0.030 Uiso 1 1 calc GR . . . .
C37 C 0.62461(16) 0.89983(9) 0.28303(12) 0.0307(4) Uani 1 1 d . . . . .
H37 H 0.620484 0.931767 0.234837 0.037 Uiso 1 1 calc R . . . .
C21 C 0.57759(15) 0.47824(8) 0.29110(12) 0.0264(4) Uani 1 1 d . . . . .
H21A H 0.625808 0.494214 0.244850 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.505330 0.461971 0.259946 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.616544 0.442209 0.326756 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.93422(14) 0.77461(9) 0.59187(12) 0.0261(4) Uani 1 1 d . . . . .
H20 H 0.920161 0.733909 0.621372 0.031 Uiso 1 1 calc R . . . .
C22 C 0.55477(13) 0.53380(8) 0.35494(11) 0.0201(3) Uani 1 1 d . . . . .
C27 C 0.23208(14) 0.72541(8) 0.46040(12) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.167752 0.741544 0.422271 0.028 Uiso 1 1 calc R . . . .
C29 C 0.34479(14) 0.72135(9) 0.60757(12) 0.0260(4) Uani 1 1 d . . . . .
H29 H 0.357998 0.734957 0.670317 0.031 Uiso 1 1 calc R . . . .
C12 C 0.88423(13) 0.64094(8) 0.32878(10) 0.0191(3) Uani 1 1 d . . . . .
C30 C 0.41931(13) 0.67738(8) 0.57190(11) 0.0225(3) Uani 1 1 d . . . . .
H30 H 0.482812 0.660776 0.610555 0.027 Uiso 1 1 calc R . . . .
C11 C 0.88558(14) 0.60113(8) 0.24183(11) 0.0245(3) Uani 1 1 d . . . . .
H11A H 0.915408 0.556776 0.257190 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.934267 0.623067 0.200479 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.807954 0.597551 0.211015 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.75326(15) 0.51011(9) 0.82613(11) 0.0265(4) Uani 1 1 d . . . . .
H6 H 0.726918 0.467430 0.806549 0.032 Uiso 1 1 calc R . . . .
C10 C 0.83834(14) 0.61455(8) 0.79415(12) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.869266 0.643931 0.752278 0.029 Uiso 1 1 calc R . . . .
C36 C 0.63986(15) 0.83305(9) 0.26164(12) 0.0285(4) Uani 1 1 d . . . . .
H36 H 0.644592 0.820471 0.199199 0.034 Uiso 1 1 calc R . . . .
B1 B 0.76961(15) 0.55411(9) 0.41895(12) 0.0180(3) Uani 1 1 d . . . . .
H1 H 0.789881 0.520132 0.373414 0.022 Uiso 1 1 calc R . . . .
C18 C 0.98191(17) 0.89004(10) 0.60243(16) 0.0418(5) Uani 1 1 d . . . . .
H18 H 0.999415 0.928561 0.638615 0.050 Uiso 1 1 calc R . . . .
C16 C 0.95180(16) 0.83711(8) 0.45332(14) 0.0318(4) Uani 1 1 d . . . . .
H16 H 0.949136 0.839724 0.387890 0.038 Uiso 1 1 calc R . . . .
C38 C 0.61540(16) 0.92036(9) 0.37264(12) 0.0295(4) Uani 1 1 d . . . . .
H38 H 0.604332 0.965663 0.386803 0.035 Uiso 1 1 calc R . . . .
C17 C 0.97852(18) 0.89302(10) 0.50723(17) 0.0434(5) Uani 1 1 d . . . . .
H17 H 0.994571 0.933629 0.478290 0.052 Uiso 1 1 calc R . . . .
C19 C 0.95975(16) 0.83078(10) 0.64498(14) 0.0348(4) Uani 1 1 d . . . . .
H19 H 0.962026 0.828587 0.710409 0.042 Uiso 1 1 calc R . . . .
C28 C 0.25080(14) 0.74563(8) 0.55194(12) 0.0252(4) Uani 1 1 d . . . . .
H28 H 0.199944 0.775758 0.576437 0.030 Uiso 1 1 calc R . . . .
C33 C 0.62302(14) 0.87184(8) 0.44166(11) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.78499(16) 0.59187(10) 0.94638(12) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.780077 0.605423 1.008402 0.039 Uiso 1 1 calc R . . . .
C35 C 0.64814(14) 0.78522(9) 0.32972(11) 0.0251(3) Uani 1 1 d . . . . .
H35 H 0.658935 0.740007 0.314893 0.030 Uiso 1 1 calc R . . . .
C7 C 0.74531(17) 0.53013(9) 0.91684(12) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.712614 0.501390 0.958535 0.038 Uiso 1 1 calc R . . . .
C9 C 0.83200(15) 0.63391(9) 0.88502(13) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.859946 0.676110 0.905355 0.036 Uiso 1 1 calc R . . . .
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
N2 Zn1 N7 173.14(5) . . ?
N6 Zn1 N2 89.43(5) . . ?
N6 Zn1 N7 93.22(5) . . ?
N6 Zn1 N4 99.07(5) . . ?
O1 Zn1 N2 104.42(5) . . ?
O1 Zn1 N7 78.86(4) . . ?
O1 Zn1 N6 128.04(5) . . ?
O1 Zn1 N4 131.07(5) . . ?
N4 Zn1 N2 86.36(5) . . ?
N4 Zn1 N7 86.98(5) . . ?
C32 S1 C33 88.75(8) . . ?
N1 N2 Zn1 110.93(9) . . ?
C4 N2 Zn1 142.78(11) . . ?
C4 N2 N1 106.28(12) . . ?
C32 N7 Zn1 104.19(10) . . ?
C32 N7 C34 110.65(13) . . ?
C34 N7 Zn1 144.02(10) . . ?
N5 N6 Zn1 114.12(9) . . ?
C24 N6 Zn1 138.83(11) . . ?
C24 N6 N5 107.00(12) . . ?
N2 N1 B1 120.76(12) . . ?
C2 N1 N2 110.13(12) . . ?
C2 N1 B1 128.55(13) . . ?
C31 O1 Zn1 120.04(10) . . ?
N7 C32 S1 116.79(12) . . ?
N7 C32 C31 121.54(14) . . ?
C31 C32 S1 121.58(11) . . ?
N3 N4 Zn1 110.80(9) . . ?
C14 N4 Zn1 136.16(10) . . ?
C14 N4 N3 106.88(12) . . ?
N4 N3 B1 119.68(12) . . ?
C12 N3 N4 109.65(12) . . ?
C12 N3 B1 130.59(13) . . ?
N2 C4 C3 110.01(13) . . ?
N2 C4 C5 122.55(14) . . ?
C3 C4 C5 127.43(14) . . ?
N1 C2 C3 107.54(13) . . ?
N1 C2 C1 122.72(14) . . ?
C3 C2 C1 129.71(14) . . ?
N6 N5 B1 119.67(12) . . ?
C22 N5 N6 109.75(12) . . ?
C22 N5 B1 130.58(13) . . ?
N4 C14 C15 120.93(14) . . ?
N4 C14 C13 109.72(14) . . ?
C13 C14 C15 129.34(14) . . ?
O2 C31 O1 127.15(15) . . ?
O2 C31 C32 117.74(14) . . ?
O1 C31 C32 115.10(13) . . ?
C20 C15 C14 121.26(15) . . ?
C16 C15 C14 119.83(15) . . ?
C16 C15 C20 118.91(16) . . ?
C26 C25 C24 119.34(14) . . ?
C26 C25 C30 118.66(15) . . ?
C30 C25 C24 122.00(14) . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.03(13) . . ?
C2 C3 H3 127.0 . . ?
N7 C34 C33 114.02(14) . . ?
N7 C34 C35 125.97(15) . . ?
C35 C34 C33 120.00(15) . . ?
N6 C24 C25 122.59(14) . . ?
N6 C24 C23 109.33(14) . . ?
C23 C24 C25 128.07(14) . . ?
C14 C13 H13 127.0 . . ?
C12 C13 C14 105.92(14) . . ?
C12 C13 H13 127.0 . . ?
C6 C5 C4 120.20(14) . . ?
C6 C5 C10 118.78(15) . . ?
C10 C5 C4 120.95(15) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.61(15) . . ?
C27 C26 H26 119.7 . . ?
C24 C23 H23 126.9 . . ?
C22 C23 C24 106.27(14) . . ?
C22 C23 H23 126.9 . . ?
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 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.53(16) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.75(17) . . ?
C19 C20 H20 119.6 . . ?
N5 C22 C23 107.65(14) . . ?
N5 C22 C21 122.58(14) . . ?
C23 C22 C21 129.77(14) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.47(15) . . ?
C28 C27 H27 119.8 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.40(15) . . ?
C28 C29 H29 119.8 . . ?
N3 C12 C13 107.81(14) . . ?
N3 C12 C11 122.86(14) . . ?
C13 C12 C11 129.30(15) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.44(15) . . ?
C29 C30 H30 119.8 . . ?
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 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.63(16) . . ?
C7 C6 H6 119.7 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.43(16) . . ?
C9 C10 H10 119.8 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 C37 121.10(16) . . ?
C35 C36 H36 119.4 . . ?
N1 B1 N3 109.33(12) . . ?
N1 B1 N5 108.25(12) . . ?
N1 B1 H1 109.9 . . ?
N3 B1 H1 109.9 . . ?
N5 B1 N3 109.57(12) . . ?
N5 B1 H1 109.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.88(17) . . ?
C19 C18 H18 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.92(18) . . ?
C17 C16 H16 120.0 . . ?
C37 C38 H38 121.3 . . ?
C37 C38 C33 117.41(16) . . ?
C33 C38 H38 121.3 . . ?
C18 C17 C16 120.65(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.89(18) . . ?
C18 C19 H19 120.1 . . ?
C27 C28 C29 119.41(16) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C34 C33 S1 109.75(12) . . ?
C38 C33 S1 128.76(13) . . ?
C38 C33 C34 121.48(15) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.77(16) . . ?
C9 C8 H8 120.1 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.46(16) . . ?
C36 C35 H35 120.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.10(17) . . ?
C8 C7 H7 120.0 . . ?
C10 C9 C8 120.29(17) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
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
Zn1 N2 2.1410(13) . ?
Zn1 N7 2.3080(13) . ?
Zn1 N6 2.0358(13) . ?
Zn1 O1 1.9672(11) . ?
Zn1 N4 2.0501(13) . ?
S1 C32 1.7254(16) . ?
S1 C33 1.7354(16) . ?
N2 N1 1.3798(17) . ?
N2 C4 1.341(2) . ?
N7 C32 1.297(2) . ?
N7 C34 1.390(2) . ?
N6 N5 1.3744(18) . ?
N6 C24 1.342(2) . ?
O2 C31 1.2278(19) . ?
N1 C2 1.3590(19) . ?
N1 B1 1.547(2) . ?
O1 C31 1.2657(19) . ?
C32 C31 1.512(2) . ?
N4 N3 1.3716(17) . ?
N4 C14 1.343(2) . ?
N3 C12 1.357(2) . ?
N3 B1 1.553(2) . ?
C4 C3 1.404(2) . ?
C4 C5 1.480(2) . ?
C2 C3 1.379(2) . ?
C2 C1 1.496(2) . ?
N5 C22 1.356(2) . ?
N5 B1 1.550(2) . ?
C14 C15 1.478(2) . ?
C14 C13 1.397(2) . ?
C15 C20 1.398(2) . ?
C15 C16 1.395(2) . ?
C25 C24 1.475(2) . ?
C25 C26 1.398(2) . ?
C25 C30 1.401(2) . ?
C3 H3 0.9500 . ?
C34 C33 1.405(2) . ?
C34 C35 1.399(2) . ?
C24 C23 1.401(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.399(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.400(3) . ?
C37 C38 1.382(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.499(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(2) . ?
C29 C28 1.392(3) . ?
C12 C11 1.500(2) . ?
C30 H30 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.379(2) . ?
B1 H1 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(3) . ?
C18 C19 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C33 1.399(2) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.385(3) . ?
C8 C9 1.389(3) . ?
C35 H35 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
