#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558349.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_1558349
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         'C39 H32 B N9 O2 S Zn, C6 H6'
_chemical_formula_sum            'C45 H38 B N9 O2 S Zn'
_chemical_formula_weight         845.08
_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
_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                90
_cell_angle_beta                 93.957(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5071(9)
_cell_length_b                   24.8201(16)
_cell_length_c                   14.2983(10)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.32
_cell_volume                     4074.0(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         1.647
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0458 before and 0.0405 after correction. The Ratio of minimum to maximum transmission is 0.9116. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       Block
_exptl_crystal_F_000             1752
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0243P)²+3.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7154
_reflns_number_total             8347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_4d
_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               1558349
_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   0.816
_shelx_estimated_absorpt_t_min   0.719
_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:
 C23(H23), C30(H30), C13(H13), C3(H3), C16(H16), C6(H6), C32(H32), C26(H26),
 C35(H35), C10(H10), C20(H20), C29(H29), C33(H33), C28(H28), C27(H27), C34(H34),
  C17(H17), C40(H40), C19(H19), C45(H45), C18(H18), C44(H44), C7(H7), C41(H41),
 C43(H43), C9(H9), C42(H42), C8(H8)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), 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
Zn01 Zn 0.31513(2) 0.61630(2) 0.30507(2) 0.01288(5) Uani 1 1 d . . . . .
S1 S 0.02558(3) 0.71352(2) 0.45524(3) 0.01884(10) Uani 1 1 d . . . . .
O2 O 0.12343(11) 0.59063(5) 0.09457(8) 0.0223(3) Uani 1 1 d . . . . .
O1 O -0.02399(10) 0.62360(5) 0.17476(8) 0.0231(3) Uani 1 1 d . . . . .
N8 N 0.15395(11) 0.62477(5) 0.24745(9) 0.0137(3) Uani 1 1 d . . . . .
N1 N 0.50061(11) 0.58048(5) 0.43853(9) 0.0147(3) Uani 1 1 d . . . . .
N6 N 0.44494(11) 0.67106(5) 0.28791(9) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.38143(11) 0.58726(5) 0.43435(9) 0.0143(3) Uani 1 1 d . . . . .
N7 N 0.22603(11) 0.68195(5) 0.40334(9) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.40917(12) 0.55216(5) 0.24782(9) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.52721(12) 0.55908(5) 0.26887(9) 0.0155(3) Uani 1 1 d . . . . .
N5 N 0.55034(11) 0.65474(5) 0.32921(9) 0.0143(3) Uani 1 1 d . . . . .
N9 N -0.03228(13) 0.65177(6) 0.26081(10) 0.0223(3) Uani 1 1 d . . . . .
C38 C 0.07424(14) 0.65106(6) 0.29720(11) 0.0153(3) Uani 1 1 d . . . . .
C24 C 0.44658(14) 0.72516(6) 0.28635(11) 0.0147(3) Uani 1 1 d . . . . .
C23 C 0.55280(14) 0.74376(7) 0.32754(11) 0.0171(3) Uani 1 1 d . . . . .
H23 H 0.576461 0.780219 0.335803 0.021 Uiso 1 1 calc R . . . .
C31 C 0.24910(14) 0.71206(7) 0.48446(11) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.39863(15) 0.51237(6) 0.18400(11) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.34777(14) 0.75617(7) 0.24324(11) 0.0161(3) Uani 1 1 d . . . . .
C12 C 0.58852(15) 0.52489(7) 0.21710(11) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.22564(15) 0.58132(7) 0.54504(11) 0.0180(3) Uani 1 1 d . . . . .
C22 C 0.61637(14) 0.69833(7) 0.35380(11) 0.0163(3) Uani 1 1 d . . . . .
C37 C 0.11459(14) 0.67990(6) 0.38198(11) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.53994(15) 0.56721(6) 0.52724(11) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.28436(15) 0.49070(6) 0.14942(11) 0.0167(3) Uani 1 1 d . . . . .
C30 C 0.27909(14) 0.73510(7) 0.16748(12) 0.0184(4) Uani 1 1 d . . . . .
H30 H 0.297116 0.700814 0.142736 0.022 Uiso 1 1 calc R . . . .
C13 C 0.50945(15) 0.49484(7) 0.16203(11) 0.0187(4) Uani 1 1 d . . . . .
H13 H 0.526591 0.467743 0.118118 0.022 Uiso 1 1 calc R . . . .
C4 C 0.34788(15) 0.57819(6) 0.52128(11) 0.0164(3) Uani 1 1 d . . . . .
C3 C 0.44570(15) 0.56566(7) 0.58135(12) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.446656 0.557691 0.646383 0.023 Uiso 1 1 calc R . . . .
C36 C 0.14952(14) 0.73314(7) 0.52268(11) 0.0174(3) Uani 1 1 d . . . . .
C21 C 0.73682(14) 0.69385(7) 0.39956(12) 0.0201(4) Uani 1 1 d . . . . .
H21A H 0.733609 0.676536 0.460927 0.030 Uiso 1 1 calc GR . . . .
H21B H 0.770715 0.729909 0.407709 0.030 Uiso 1 1 calc GR . . . .
H21C H 0.785062 0.672171 0.360039 0.030 Uiso 1 1 calc GR . . . .
C16 C 0.19128(15) 0.48933(7) 0.20652(12) 0.0192(4) Uani 1 1 d . . . . .
H16 H 0.201268 0.502568 0.268900 0.023 Uiso 1 1 calc R . . . .
C6 C 0.13307(15) 0.56425(7) 0.48404(12) 0.0203(4) Uani 1 1 d . . . . .
H6 H 0.147987 0.549785 0.424531 0.024 Uiso 1 1 calc R . . . .
C39 C 0.09273(14) 0.61021(7) 0.16578(12) 0.0169(3) Uani 1 1 d . . . . .
C32 C 0.35940(15) 0.72194(7) 0.52827(12) 0.0207(4) Uani 1 1 d . . . . .
H32 H 0.427467 0.707522 0.503738 0.025 Uiso 1 1 calc R . . . .
C26 C 0.32169(15) 0.80721(7) 0.27716(13) 0.0223(4) Uani 1 1 d . . . . .
H26 H 0.368348 0.822139 0.328117 0.027 Uiso 1 1 calc R . . . .
C35 C 0.15699(15) 0.76495(8) 0.60305(12) 0.0229(4) Uani 1 1 d . . . . .
H35 H 0.089310 0.779443 0.628075 0.028 Uiso 1 1 calc R . . . .
C10 C 0.20130(17) 0.60163(8) 0.63268(13) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.263419 0.612968 0.675372 0.032 Uiso 1 1 calc R . . . .
C20 C 0.26861(17) 0.46980(7) 0.05860(12) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.331546 0.469966 0.018956 0.029 Uiso 1 1 calc R . . . .
C29 C 0.18480(15) 0.76398(7) 0.12826(12) 0.0234(4) Uani 1 1 d . . . . .
H29 H 0.137665 0.749195 0.077440 0.028 Uiso 1 1 calc R . . . .
C33 C 0.36648(16) 0.75318(8) 0.60806(13) 0.0262(4) Uani 1 1 d . . . . .
H33 H 0.440714 0.760381 0.638753 0.031 Uiso 1 1 calc R . . . .
C1 C 0.66546(16) 0.55672(7) 0.55482(13) 0.0240(4) Uani 1 1 d . . . . .
H1A H 0.695364 0.529472 0.513077 0.036 Uiso 1 1 calc GR . . . .
H1B H 0.673461 0.543654 0.619619 0.036 Uiso 1 1 calc GR . . . .
H1C H 0.709905 0.590158 0.549848 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.15916(16) 0.81448(8) 0.16317(14) 0.0280(4) Uani 1 1 d . . . . .
H28 H 0.094256 0.834140 0.136442 0.034 Uiso 1 1 calc R . . . .
C11 C 0.71857(15) 0.52251(8) 0.22371(13) 0.0235(4) Uani 1 1 d . . . . .
H11A H 0.750031 0.558353 0.211766 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.744513 0.497047 0.177078 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.746472 0.510548 0.286619 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.22819(17) 0.83622(7) 0.23697(14) 0.0279(4) Uani 1 1 d . . . . .
H27 H 0.211409 0.871055 0.260052 0.033 Uiso 1 1 calc R . . . .
C34 C 0.26682(16) 0.77458(8) 0.64497(12) 0.0270(4) Uani 1 1 d . . . . .
H34 H 0.274859 0.796149 0.699927 0.032 Uiso 1 1 calc R . . . .
C17 C 0.08377(16) 0.46881(7) 0.17330(13) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.020479 0.468537 0.212595 0.030 Uiso 1 1 calc R . . . .
C40 C 0.36315(19) 0.61704(8) 0.00680(14) 0.0322(5) Uani 1 1 d . . . . .
H40 H 0.332738 0.600838 0.060134 0.039 Uiso 1 1 calc R . . . .
C19 C 0.16158(18) 0.44882(8) 0.02607(13) 0.0306(5) Uani 1 1 d . . . . .
H19 H 0.151911 0.434435 -0.035541 0.037 Uiso 1 1 calc R . . . .
C45 C 0.28832(19) 0.63497(8) -0.06638(14) 0.0332(5) Uani 1 1 d . . . . .
H45 H 0.206522 0.631141 -0.063329 0.040 Uiso 1 1 calc R . . . .
C18 C 0.06907(18) 0.44871(8) 0.08257(13) 0.0304(4) Uani 1 1 d . . . . .
H18 H -0.004421 0.434935 0.059495 0.036 Uiso 1 1 calc R . . . .
C44 C 0.33264(19) 0.65850(8) -0.14405(13) 0.0310(5) Uani 1 1 d . . . . .
H44 H 0.281165 0.671230 -0.194010 0.037 Uiso 1 1 calc R . . . .
C7 C 0.01891(16) 0.56831(7) 0.50991(14) 0.0271(4) Uani 1 1 d . . . . .
H7 H -0.043778 0.556921 0.467820 0.033 Uiso 1 1 calc R . . . .
C41 C 0.48213(19) 0.62266(8) 0.00251(15) 0.0334(5) Uani 1 1 d . . . . .
H41 H 0.533461 0.610682 0.053156 0.040 Uiso 1 1 calc R . . . .
C43 C 0.45151(19) 0.66352(8) -0.14916(14) 0.0327(5) Uani 1 1 d . . . . .
H43 H 0.481894 0.679149 -0.203002 0.039 Uiso 1 1 calc R . . . .
C9 C 0.08748(19) 0.60542(8) 0.65801(14) 0.0331(5) Uani 1 1 d . . . . .
H9 H 0.072050 0.619451 0.717716 0.040 Uiso 1 1 calc R . . . .
C42 C 0.52643(19) 0.64572(8) -0.07557(15) 0.0340(5) Uani 1 1 d . . . . .
H42 H 0.608247 0.649359 -0.078755 0.041 Uiso 1 1 calc R . . . .
C8 C -0.00338(17) 0.58891(8) 0.59686(14) 0.0318(5) Uani 1 1 d . . . . .
H8 H -0.081308 0.591661 0.614380 0.038 Uiso 1 1 calc R . . . .
B1 B 0.57094(16) 0.59448(8) 0.35290(13) 0.0161(4) Uani 1 1 d . . . . .
H1 H 0.655776 0.587835 0.368529 0.019 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
N8 Zn01 N6 123.21(5) . . ?
N8 Zn01 N2 132.81(5) . . ?
N8 Zn01 N7 75.48(5) . . ?
N8 Zn01 N4 113.94(5) . . ?
N6 Zn01 N2 96.36(5) . . ?
N6 Zn01 N7 87.96(5) . . ?
N6 Zn01 N4 93.22(5) . . ?
N2 Zn01 N7 82.05(5) . . ?
N2 Zn01 N4 85.25(5) . . ?
N4 Zn01 N7 167.30(5) . . ?
C37 S1 C36 88.49(8) . . ?
C39 O1 N9 108.55(12) . . ?
C38 N8 Zn01 118.42(10) . . ?
C38 N8 C39 104.23(13) . . ?
C39 N8 Zn01 137.34(11) . . ?
N2 N1 B1 120.62(13) . . ?
C2 N1 N2 109.66(13) . . ?
C2 N1 B1 129.25(14) . . ?
N5 N6 Zn01 112.51(10) . . ?
C24 N6 Zn01 132.62(11) . . ?
C24 N6 N5 106.81(13) . . ?
N1 N2 Zn01 112.56(10) . . ?
C4 N2 Zn01 140.18(11) . . ?
C4 N2 N1 106.70(13) . . ?
C31 N7 Zn01 141.34(11) . . ?
C37 N7 Zn01 106.71(10) . . ?
C37 N7 C31 110.24(13) . . ?
N3 N4 Zn01 110.04(9) . . ?
C14 N4 Zn01 142.08(11) . . ?
C14 N4 N3 106.29(13) . . ?
N4 N3 B1 120.20(13) . . ?
C12 N3 N4 110.12(13) . . ?
C12 N3 B1 128.82(14) . . ?
N6 N5 B1 119.77(13) . . ?
C22 N5 N6 109.81(13) . . ?
C22 N5 B1 129.81(14) . . ?
C38 N9 O1 102.83(13) . . ?
N8 C38 C37 118.80(14) . . ?
N9 C38 N8 116.57(15) . . ?
N9 C38 C37 124.41(15) . . ?
N6 C24 C23 109.63(14) . . ?
N6 C24 C25 121.21(14) . . ?
C23 C24 C25 129.14(15) . . ?
C24 C23 H23 127.0 . . ?
C22 C23 C24 106.03(15) . . ?
C22 C23 H23 127.0 . . ?
N7 C31 C36 114.27(14) . . ?
N7 C31 C32 125.70(15) . . ?
C32 C31 C36 120.03(15) . . ?
N4 C14 C15 122.16(15) . . ?
N4 C14 C13 109.81(15) . . ?
C13 C14 C15 127.95(15) . . ?
C30 C25 C24 120.52(15) . . ?
C26 C25 C24 120.46(15) . . ?
C26 C25 C30 119.02(16) . . ?
N3 C12 C13 107.59(15) . . ?
N3 C12 C11 123.17(15) . . ?
C13 C12 C11 129.24(15) . . ?
C6 C5 C4 122.70(15) . . ?
C6 C5 C10 118.60(17) . . ?
C10 C5 C4 118.69(16) . . ?
N5 C22 C23 107.72(14) . . ?
N5 C22 C21 122.71(15) . . ?
C23 C22 C21 129.56(15) . . ?
N7 C37 S1 117.08(12) . . ?
N7 C37 C38 117.91(14) . . ?
C38 C37 S1 124.99(12) . . ?
N1 C2 C3 107.90(15) . . ?
N1 C2 C1 122.88(15) . . ?
C3 C2 C1 129.22(15) . . ?
C16 C15 C14 121.13(15) . . ?
C16 C15 C20 118.70(16) . . ?
C20 C15 C14 120.15(16) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.33(16) . . ?
C29 C30 H30 119.8 . . ?
C14 C13 H13 126.9 . . ?
C12 C13 C14 106.15(15) . . ?
C12 C13 H13 126.9 . . ?
N2 C4 C5 122.96(15) . . ?
N2 C4 C3 109.48(15) . . ?
C3 C4 C5 127.56(15) . . ?
C2 C3 C4 106.25(15) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
C31 C36 S1 109.92(12) . . ?
C35 C36 S1 128.28(13) . . ?
C35 C36 C31 121.80(15) . . ?
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 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.74(16) . . ?
C17 C16 H16 119.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.36(17) . . ?
C7 C6 H6 119.8 . . ?
O2 C39 O1 120.92(15) . . ?
O2 C39 N8 131.62(16) . . ?
N8 C39 O1 107.44(13) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.03(16) . . ?
C33 C32 H32 121.0 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.44(17) . . ?
C27 C26 H26 119.8 . . ?
C36 C35 H35 121.3 . . ?
C34 C35 C36 117.31(16) . . ?
C34 C35 H35 121.3 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.70(18) . . ?
C9 C10 H10 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.37(18) . . ?
C19 C20 H20 119.8 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.08(17) . . ?
C28 C29 H29 120.0 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.52(17) . . ?
C34 C33 H33 119.2 . . ?
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 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.03(17) . . ?
C27 C28 H28 120.0 . . ?
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 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.08(17) . . ?
C28 C27 H27 120.0 . . ?
C35 C34 C33 121.29(17) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.90(18) . . ?
C18 C17 H17 120.1 . . ?
C45 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C45 120.09(19) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.48(17) . . ?
C18 C19 H19 119.8 . . ?
C40 C45 H45 120.0 . . ?
C40 C45 C44 119.9(2) . . ?
C44 C45 H45 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.79(17) . . ?
C19 C18 H18 120.1 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.12(18) . . ?
C8 C7 H7 119.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(2) . . ?
C42 C41 H41 120.0 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.86(19) . . ?
C42 C43 H43 120.1 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.22(18) . . ?
C8 C9 H9 119.9 . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.00(18) . . ?
C9 C8 H8 120.0 . . ?
N1 B1 H1 109.9 . . ?
N3 B1 N1 109.05(13) . . ?
N3 B1 N5 110.03(13) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 N1 107.97(13) . . ?
N5 B1 H1 109.9 . . ?
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
Zn01 N8 1.9880(13) . ?
Zn01 N6 2.0468(13) . ?
Zn01 N2 2.0794(13) . ?
Zn01 N7 2.4248(14) . ?
Zn01 N4 2.1207(14) . ?
S1 C37 1.7293(16) . ?
S1 C36 1.7353(17) . ?
O2 C39 1.203(2) . ?
O1 N9 1.4240(18) . ?
O1 C39 1.398(2) . ?
N8 C38 1.365(2) . ?
N8 C39 1.370(2) . ?
N1 N2 1.3789(18) . ?
N1 C2 1.358(2) . ?
N1 B1 1.553(2) . ?
N6 N5 1.3730(18) . ?
N6 C24 1.343(2) . ?
N2 C4 1.346(2) . ?
N7 C31 1.390(2) . ?
N7 C37 1.299(2) . ?
N4 N3 1.3816(18) . ?
N4 C14 1.344(2) . ?
N3 C12 1.356(2) . ?
N3 B1 1.544(2) . ?
N5 C22 1.355(2) . ?
N5 B1 1.548(2) . ?
N9 C38 1.298(2) . ?
C38 C37 1.456(2) . ?
C24 C23 1.398(2) . ?
C24 C25 1.472(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(2) . ?
C31 C36 1.404(2) . ?
C31 C32 1.398(2) . ?
C14 C15 1.474(2) . ?
C14 C13 1.403(2) . ?
C25 C30 1.398(2) . ?
C25 C26 1.396(2) . ?
C12 C13 1.380(2) . ?
C12 C11 1.494(2) . ?
C5 C4 1.472(2) . ?
C5 C6 1.395(2) . ?
C5 C10 1.397(2) . ?
C22 C21 1.495(2) . ?
C2 C3 1.375(2) . ?
C2 C1 1.494(2) . ?
C15 C16 1.391(2) . ?
C15 C20 1.398(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(2) . ?
C13 H13 0.9500 . ?
C4 C3 1.403(2) . ?
C3 H3 0.9500 . ?
C36 C35 1.392(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.382(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.386(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C45 1.382(3) . ?
C40 C41 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.383(3) . ?
C18 H18 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(3) . ?
C42 H42 0.9500 . ?
C8 H8 0.9500 . ?
B1 H1 1.0000 . ?
