#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558345.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_1558345
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 N11 S Zn'
_chemical_formula_sum            'C38 H32 B N11 S Zn'
_chemical_formula_weight         750.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-23
_audit_creation_method
;
Olex2 1.2
(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                95.296(2)
_cell_angle_beta                 103.872(2)
_cell_angle_gamma                100.760(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3854(9)
_cell_length_b                   12.2324(9)
_cell_length_c                   12.9278(11)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_cell_volume                     1699.4(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0441
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.761
_diffrn_reflns_theta_min         1.640
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.6466
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0502 before and 0.0396 after correction. The Ratio of minimum to maximum transmission is 0.9292. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0423
_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)+(0.0494P)²+1.8583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5452
_reflns_number_total             7243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_3c
_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               1558345
_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   0.975
_shelx_estimated_absorpt_t_min   0.960
_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.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C30(H30), C6(H6), C37(H37), C18(H18), C20(H20), C23(H23),
 C13(H13), C26(H26), C28(H28), C29(H29), C34(H34), C8(H8), C19(H19), C17(H17),
 C10(H10), C27(H27), C3(H3), C7(H7), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.71306(3) 0.28013(2) 0.71325(2) 0.01120(9) Uani 1 1 d . . . . .
S1 S 0.83467(7) 0.37448(6) 0.42039(6) 0.01980(17) Uani 1 1 d . . . . .
N2 N 0.56914(19) 0.25521(18) 0.58128(18) 0.0132(5) Uani 1 1 d . . . . .
N4 N 0.71902(19) 0.44549(17) 0.76383(18) 0.0125(5) Uani 1 1 d . . . . .
N3 N 0.60223(19) 0.46651(17) 0.75475(17) 0.0119(5) Uani 1 1 d . . . . .
N5 N 0.49747(19) 0.28006(17) 0.78923(18) 0.0129(5) Uani 1 1 d . . . . .
N7 N 0.86650(19) 0.22527(17) 0.72987(17) 0.0119(5) Uani 1 1 d . . . . .
N1 N 0.48458(19) 0.31802(17) 0.59624(18) 0.0125(5) Uani 1 1 d . . . . .
N6 N 0.59131(19) 0.22165(17) 0.79923(18) 0.0121(5) Uani 1 1 d . . . . .
N8 N 0.9227(2) 0.18939(19) 0.82027(19) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.6995(2) -0.0262(2) 0.4570(2) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.7284 -0.0788 0.5009 0.020 Uiso 1 1 calc R . . . .
C14 C 0.7999(2) 0.5395(2) 0.8194(2) 0.0125(5) Uani 1 1 d . . . . .
N11 N 0.8506(2) 0.34048(19) 0.54436(19) 0.0184(5) Uani 1 1 d . . . . .
C16 C 1.0055(2) 0.6209(2) 0.9449(2) 0.0142(6) Uani 1 1 d . . . . .
H16 H 0.9656 0.6614 0.9871 0.017 Uiso 1 1 calc R . . . .
C2 C 0.4068(2) 0.3217(2) 0.4995(2) 0.0150(6) Uani 1 1 d . . . . .
C12 C 0.6112(2) 0.5712(2) 0.8038(2) 0.0143(6) Uani 1 1 d . . . . .
C15 C 0.9353(2) 0.5498(2) 0.8508(2) 0.0119(5) Uani 1 1 d . . . . .
C4 C 0.5407(2) 0.2159(2) 0.4762(2) 0.0131(5) Uani 1 1 d . . . . .
N9 N 1.0249(2) 0.1636(2) 0.8066(2) 0.0208(5) Uani 1 1 d . . . . .
C25 C 0.6656(2) 0.0798(2) 0.9055(2) 0.0123(5) Uani 1 1 d . . . . .
C30 C 0.7230(2) 0.0750(2) 1.0126(2) 0.0172(6) Uani 1 1 d . . . . .
H30 H 0.7099 0.1237 1.0684 0.021 Uiso 1 1 calc R . . . .
C24 C 0.5839(2) 0.1591(2) 0.8783(2) 0.0130(5) Uani 1 1 d . . . . .
C6 C 0.6135(2) 0.1258(2) 0.3286(2) 0.0166(6) Uani 1 1 d . . . . .
H6 H 0.5836 0.1772 0.2835 0.020 Uiso 1 1 calc R . . . .
N10 N 1.0387(2) 0.1832(2) 0.70762(19) 0.0198(5) Uani 1 1 d . . . . .
C37 C 0.9368(3) 0.2513(2) 0.2808(2) 0.0195(6) Uani 1 1 d . . . . .
H37 H 0.9074 0.2884 0.2216 0.023 Uiso 1 1 calc R . . . .
C18 C 1.1914(2) 0.5720(2) 0.9174(2) 0.0191(6) Uani 1 1 d . . . . .
H18 H 1.2783 0.5780 0.9410 0.023 Uiso 1 1 calc R . . . .
C20 C 0.9955(2) 0.4926(2) 0.7892(2) 0.0152(6) Uani 1 1 d . . . . .
H20 H 0.9492 0.4465 0.7236 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4878(2) 0.1799(2) 0.9223(2) 0.0147(6) Uani 1 1 d . . . . .
H23 H 0.4636 0.1483 0.9804 0.018 Uiso 1 1 calc R . . . .
C22 C 0.4357(2) 0.2555(2) 0.8641(2) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.7351(2) 0.6199(2) 0.8446(2) 0.0152(6) Uani 1 1 d . . . . .
H13 H 0.7696 0.6937 0.8824 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6030(2) 0.1334(2) 0.4344(2) 0.0127(5) Uani 1 1 d . . . . .
C26 C 0.6855(2) 0.0072(2) 0.8248(2) 0.0145(6) Uani 1 1 d . . . . .
H26 H 0.6459 0.0085 0.7515 0.017 Uiso 1 1 calc R . . . .
C28 C 0.8201(2) -0.0701(2) 0.9579(2) 0.0180(6) Uani 1 1 d . . . . .
H28 H 0.8737 -0.1203 0.9755 0.022 Uiso 1 1 calc R . . . .
C29 C 0.7991(3) -0.0003(2) 1.0384(2) 0.0197(6) Uani 1 1 d . . . . .
H29 H 0.8368 -0.0038 1.1116 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5007(3) 0.6182(2) 0.8110(3) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.4448 0.6104 0.7388 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.5278 0.6979 0.8416 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.4572 0.5771 0.8572 0.031 Uiso 1 1 calc GR . . . .
C34 C 1.0244(2) 0.1392(2) 0.4557(2) 0.0185(6) Uani 1 1 d . . . . .
H34 H 1.0544 0.1014 0.5141 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7109(2) -0.0316(2) 0.3528(2) 0.0191(6) Uani 1 1 d . . . . .
H8 H 0.7486 -0.0868 0.3254 0.023 Uiso 1 1 calc R . . . .
C19 C 1.1229(3) 0.5024(2) 0.8230(2) 0.0199(6) Uani 1 1 d . . . . .
H19 H 1.1632 0.4615 0.7815 0.024 Uiso 1 1 calc R . . . .
C32 C 0.9161(2) 0.2622(2) 0.5579(2) 0.0158(6) Uani 1 1 d . . . . .
C17 C 1.1329(3) 0.6326(2) 0.9771(2) 0.0190(6) Uani 1 1 d . . . . .
H17 H 1.1802 0.6824 1.0403 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6463(2) 0.0553(2) 0.4982(2) 0.0152(6) Uani 1 1 d . . . . .
H10 H 0.6393 0.0581 0.5700 0.018 Uiso 1 1 calc R . . . .
C31 C 0.9396(2) 0.2223(2) 0.6631(2) 0.0150(6) Uani 1 1 d . . . . .
C27 C 0.7626(2) -0.0668(2) 0.8509(2) 0.0167(6) Uani 1 1 d . . . . .
H27 H 0.7763 -0.1154 0.7955 0.020 Uiso 1 1 calc R . . . .
C33 C 0.9573(2) 0.2232(2) 0.4681(2) 0.0165(6) Uani 1 1 d . . . . .
C21 C 0.3278(3) 0.3052(2) 0.8759(2) 0.0207(6) Uani 1 1 d . . . . .
H21A H 0.3572 0.3852 0.9049 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.2874 0.2661 0.9252 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.2684 0.2966 0.8054 0.031 Uiso 1 1 calc GR . . . .
C3 C 0.4401(2) 0.2576(2) 0.4222(2) 0.0160(6) Uani 1 1 d . . . . .
H3 H 0.4020 0.2443 0.3470 0.019 Uiso 1 1 calc R . . . .
C7 C 0.6671(3) 0.0442(2) 0.2886(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.6737 0.0402 0.2165 0.023 Uiso 1 1 calc R . . . .
C35 C 1.0454(3) 0.1136(2) 0.3570(2) 0.0216(6) Uani 1 1 d . . . . .
H35 H 1.0904 0.0571 0.3472 0.026 Uiso 1 1 calc R . . . .
C1 C 0.3055(3) 0.3860(2) 0.4864(2) 0.0224(7) Uani 1 1 d . . . . .
H1A H 0.2487 0.3584 0.5291 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.2599 0.3755 0.4103 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.3416 0.4661 0.5112 0.034 Uiso 1 1 calc GR . . . .
C38 C 0.9154(2) 0.2786(2) 0.3806(2) 0.0165(6) Uani 1 1 d . . . . .
C36 C 1.0020(3) 0.1688(2) 0.2708(2) 0.0219(6) Uani 1 1 d . . . . .
H36 H 1.0178 0.1489 0.2034 0.026 Uiso 1 1 calc R . . . .
B1 B 0.4865(3) 0.3687(2) 0.7107(2) 0.0134(6) Uani 1 1 d . . . . .
H1 H 0.4095 0.3976 0.7086 0.016 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'
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 N4 98.33(8) . . ?
N2 Zn1 N6 88.84(9) . . ?
N2 Zn1 N11 79.81(8) . . ?
N4 Zn1 N11 92.53(8) . . ?
N7 Zn1 N2 128.02(9) . . ?
N7 Zn1 N4 120.31(9) . . ?
N7 Zn1 N6 119.21(9) . . ?
N7 Zn1 N11 66.14(8) . . ?
N6 Zn1 N4 93.37(9) . . ?
N6 Zn1 N11 167.86(7) . . ?
N11 S1 C38 94.67(12) . . ?
N1 N2 Zn1 111.18(16) . . ?
C4 N2 Zn1 139.41(18) . . ?
C4 N2 N1 107.5(2) . . ?
N3 N4 Zn1 112.18(15) . . ?
C14 N4 Zn1 140.52(18) . . ?
C14 N4 N3 106.2(2) . . ?
N4 N3 B1 119.6(2) . . ?
C12 N3 N4 110.0(2) . . ?
C12 N3 B1 129.6(2) . . ?
N6 N5 B1 120.5(2) . . ?
C22 N5 N6 108.9(2) . . ?
C22 N5 B1 130.2(2) . . ?
N8 N7 Zn1 123.31(17) . . ?
C31 N7 Zn1 129.76(18) . . ?
C31 N7 N8 106.8(2) . . ?
N2 N1 B1 120.4(2) . . ?
C2 N1 N2 109.4(2) . . ?
C2 N1 B1 130.2(2) . . ?
N5 N6 Zn1 111.37(15) . . ?
C24 N6 Zn1 139.94(17) . . ?
C24 N6 N5 107.2(2) . . ?
N9 N8 N7 107.8(2) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
N4 C14 C15 123.5(2) . . ?
N4 C14 C13 109.6(2) . . ?
C13 C14 C15 126.9(2) . . ?
S1 N11 Zn1 144.25(12) . . ?
C32 N11 Zn1 95.37(17) . . ?
C32 N11 S1 110.2(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
N1 C2 C3 107.4(2) . . ?
N1 C2 C1 123.3(2) . . ?
C3 C2 C1 129.3(2) . . ?
N3 C12 C13 107.8(2) . . ?
N3 C12 C11 123.0(2) . . ?
C13 C12 C11 129.1(2) . . ?
C16 C15 C14 118.8(2) . . ?
C20 C15 C14 122.2(2) . . ?
C20 C15 C16 119.0(2) . . ?
N2 C4 C5 121.5(2) . . ?
N2 C4 C3 108.9(2) . . ?
C3 C4 C5 129.3(2) . . ?
N8 N9 N10 110.4(2) . . ?
C30 C25 C24 120.5(2) . . ?
C30 C25 C26 118.8(2) . . ?
C26 C25 C24 120.7(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
N6 C24 C25 121.6(2) . . ?
N6 C24 C23 109.4(2) . . ?
C23 C24 C25 128.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(3) . . ?
C31 N10 N9 104.5(2) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C38 117.8(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C19 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C24 C23 H23 127.1 . . ?
C22 C23 C24 105.8(2) . . ?
C22 C23 H23 127.1 . . ?
N5 C22 C23 108.7(2) . . ?
N5 C22 C21 122.9(2) . . ?
C23 C22 C21 128.5(3) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.4(2) . . ?
C12 C13 H13 126.8 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 C10 118.2(2) . . ?
C10 C5 C4 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
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 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.3(3) . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N11 C32 C31 117.5(2) . . ?
N11 C32 C33 116.7(2) . . ?
C33 C32 C31 125.8(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C9 C10 C5 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N7 C31 C32 124.3(2) . . ?
N10 C31 N7 110.5(2) . . ?
N10 C31 C32 125.1(3) . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C34 C33 C32 130.5(3) . . ?
C38 C33 C34 119.6(3) . . ?
C38 C33 C32 109.9(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 . . ?
C2 C3 C4 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.4 . . ?
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 . . ?
C37 C38 S1 130.0(2) . . ?
C37 C38 C33 121.4(3) . . ?
C33 C38 S1 108.5(2) . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
N3 B1 H1 109.8 . . ?
N5 B1 N3 107.1(2) . . ?
N5 B1 H1 109.8 . . ?
N1 B1 N3 109.2(2) . . ?
N1 B1 N5 111.1(2) . . ?
N1 B1 H1 109.8 . . ?
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 2.016(2) . ?
Zn1 N4 2.051(2) . ?
Zn1 N7 1.958(2) . ?
Zn1 N6 2.046(2) . ?
Zn1 N11 3.045(2) . ?
S1 N11 1.669(2) . ?
S1 C38 1.732(3) . ?
N2 N1 1.376(3) . ?
N2 C4 1.339(3) . ?
N4 N3 1.381(3) . ?
N4 C14 1.350(3) . ?
N3 C12 1.350(3) . ?
N3 B1 1.554(4) . ?
N5 N6 1.380(3) . ?
N5 C22 1.350(3) . ?
N5 B1 1.554(4) . ?
N7 N8 1.345(3) . ?
N7 C31 1.337(3) . ?
N1 C2 1.358(3) . ?
N1 B1 1.544(4) . ?
N6 C24 1.341(3) . ?
N8 N9 1.307(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(4) . ?
C9 C10 1.388(4) . ?
C14 C15 1.474(4) . ?
C14 C13 1.395(4) . ?
N11 C32 1.318(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.398(4) . ?
C16 C17 1.386(4) . ?
C2 C3 1.379(4) . ?
C2 C1 1.500(4) . ?
C12 C13 1.376(4) . ?
C12 C11 1.496(4) . ?
C15 C20 1.390(4) . ?
C4 C5 1.471(4) . ?
C4 C3 1.399(4) . ?
N9 N10 1.363(3) . ?
C25 C30 1.393(4) . ?
C25 C24 1.474(4) . ?
C25 C26 1.396(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(4) . ?
C24 C23 1.400(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(4) . ?
C6 C7 1.386(4) . ?
N10 C31 1.333(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C37 C36 1.373(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C17 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.375(4) . ?
C22 C21 1.501(4) . ?
C13 H13 0.9500 . ?
C5 C10 1.400(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C28 C27 1.389(4) . ?
C29 H29 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.409(4) . ?
C34 C35 1.373(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(4) . ?
C19 H19 0.9500 . ?
C32 C31 1.469(4) . ?
C32 C33 1.428(4) . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C27 H27 0.9500 . ?
C33 C38 1.404(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36 H36 0.9500 . ?
B1 H1 1.0000 . ?
