#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558343.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_1558343
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'
_chemical_formula_sum            'C39 H32 B N9 O2 S Zn'
_chemical_formula_weight         766.97
_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                93.307(2)
_cell_angle_beta                 106.813(2)
_cell_angle_gamma                102.442(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3437(6)
_cell_length_b                   12.4724(6)
_cell_length_c                   13.2663(7)
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.18
_cell_volume                     1740.01(16)
_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 0.994
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       -14
_diffrn_reflns_number            17297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.121
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.4906
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0439 before and 0.0367 after correction. The Ratio of minimum to maximum transmission is 0.9248. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0337
_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)+(0.0263P)²+1.0729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5676
_reflns_number_total             6893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_3d
_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               1558343
_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   0.953
_shelx_estimated_absorpt_t_min   0.908
_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:
 C20(H20), C38(H38), C3(H3), C26(H26), C35(H35), C27(H27), C8(H8), C36(H36),
 C18(H18), C16(H16), C28(H28), C19(H19), C9(H9), C6(H6), C10(H10), C17(H17),
 C7(H7), C30(H30), C29(H29), C37(H37), C13(H13), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C)
;
_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 0.23499(2) 0.27818(2) 0.70795(2) 0.01118(7) Uani 1 1 d . . . . .
S1 S 0.32684(5) 0.36736(4) 0.41477(4) 0.01609(12) Uani 1 1 d . . . . .
O2 O 0.45181(14) 0.20630(12) 0.90531(12) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.56060(14) 0.16576(12) 0.79489(12) 0.0182(3) Uani 1 1 d . . . . .
N8 N 0.38937(15) 0.22825(14) 0.72511(13) 0.0109(4) Uani 1 1 d . . . . .
N4 N 0.25233(16) 0.44054(14) 0.75670(13) 0.0120(4) Uani 1 1 d . . . . .
N6 N 0.08008(16) 0.25700(14) 0.57854(14) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.11352(15) 0.21953(14) 0.79256(14) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.13736(16) 0.46445(14) 0.75024(14) 0.0130(4) Uani 1 1 d . . . . .
N1 N 0.02390(15) 0.28072(14) 0.78365(14) 0.0123(4) Uani 1 1 d . . . . .
N5 N 0.00013(16) 0.32041(14) 0.59410(14) 0.0138(4) Uani 1 1 d . . . . .
N7 N 0.35298(16) 0.33135(14) 0.53689(14) 0.0142(4) Uani 1 1 d . . . . .
N9 N 0.55456(17) 0.18033(15) 0.68757(14) 0.0173(4) Uani 1 1 d . . . . .
C25 C 0.09607(19) 0.13470(17) 0.43349(17) 0.0146(5) Uani 1 1 d . . . . .
C15 C 0.47973(19) 0.53466(16) 0.83997(17) 0.0122(4) Uani 1 1 d . . . . .
C32 C 0.45302(19) 0.21784(16) 0.65355(16) 0.0119(4) Uani 1 1 d . . . . .
C5 C 0.18012(19) 0.07271(17) 0.89639(17) 0.0131(4) Uani 1 1 d . . . . .
C4 C 0.10290(19) 0.15438(17) 0.86789(16) 0.0127(4) Uani 1 1 d . . . . .
C20 C 0.5308(2) 0.48644(16) 0.77087(17) 0.0140(5) Uani 1 1 d . . . . .
H20 H 0.4766 0.4479 0.7041 0.017 Uiso 1 1 calc R . . . .
C14 C 0.34309(19) 0.52938(17) 0.81285(17) 0.0131(4) Uani 1 1 d . . . . .
C31 C 0.46196(19) 0.20161(16) 0.81696(17) 0.0132(4) Uani 1 1 d . . . . .
C34 C 0.45086(19) 0.21857(17) 0.45808(17) 0.0135(4) Uani 1 1 d . . . . .
C39 C 0.40197(19) 0.27437(17) 0.37261(17) 0.0139(5) Uani 1 1 d . . . . .
C24 C 0.03938(19) 0.21558(17) 0.47531(17) 0.0144(5) Uani 1 1 d . . . . .
C2 C -0.03897(19) 0.25477(17) 0.85509(17) 0.0139(5) Uani 1 1 d . . . . .
C38 C 0.4134(2) 0.24969(18) 0.27245(17) 0.0166(5) Uani 1 1 d . . . . .
H38 H 0.3780 0.2864 0.2145 0.020 Uiso 1 1 calc R . . . .
C3 C 0.00936(19) 0.17502(17) 0.90984(17) 0.0143(5) Uani 1 1 d . . . . .
H3 H -0.0160 0.1410 0.9650 0.017 Uiso 1 1 calc R . . . .
C26 C 0.14549(19) 0.05932(18) 0.49694(18) 0.0165(5) Uani 1 1 d . . . . .
H26 H 0.1452 0.0622 0.5686 0.020 Uiso 1 1 calc R . . . .
C22 C -0.0881(2) 0.32077(18) 0.49994(18) 0.0164(5) Uani 1 1 d . . . . .
C35 C 0.5161(2) 0.13764(17) 0.44371(18) 0.0163(5) Uani 1 1 d . . . . .
H35 H 0.5505 0.0997 0.5009 0.020 Uiso 1 1 calc R . . . .
C27 C 0.1951(2) -0.01975(18) 0.45654(18) 0.0194(5) Uani 1 1 d . . . . .
H27 H 0.2286 -0.0704 0.5007 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3250(2) -0.08093(18) 0.95493(19) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.3760 -0.1320 0.9752 0.024 Uiso 1 1 calc R . . . .
C36 C 0.5290(2) 0.11465(18) 0.34547(18) 0.0189(5) Uani 1 1 d . . . . .
H36 H 0.5731 0.0604 0.3349 0.023 Uiso 1 1 calc R . . . .
C12 C 0.1573(2) 0.56670(17) 0.80225(17) 0.0155(5) Uani 1 1 d . . . . .
C18 C 0.7398(2) 0.55182(18) 0.89583(18) 0.0191(5) Uani 1 1 d . . . . .
H18 H 0.8285 0.5572 0.9151 0.023 Uiso 1 1 calc R . . . .
C33 C 0.41775(19) 0.25469(17) 0.54851(17) 0.0134(4) Uani 1 1 d . . . . .
C16 C 0.5607(2) 0.59292(17) 0.93737(17) 0.0151(5) Uani 1 1 d . . . . .
H16 H 0.5269 0.6267 0.9850 0.018 Uiso 1 1 calc R . . . .
C28 C 0.1959(2) -0.02510(19) 0.35227(19) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.2306 -0.0787 0.3249 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6606(2) 0.49422(17) 0.79872(18) 0.0172(5) Uani 1 1 d . . . . .
H19 H 0.6949 0.4603 0.7516 0.021 Uiso 1 1 calc R . . . .
C9 C 0.2798(2) -0.06632(18) 0.84892(19) 0.0189(5) Uani 1 1 d . . . . .
H9 H 0.2989 -0.1084 0.7963 0.023 Uiso 1 1 calc R . . . .
C6 C 0.2238(2) 0.05613(18) 1.00191(18) 0.0181(5) Uani 1 1 d . . . . .
H6 H 0.2045 0.0978 1.0546 0.022 Uiso 1 1 calc R . . . .
C10 C 0.20662(19) 0.00980(17) 0.81953(17) 0.0144(5) Uani 1 1 d . . . . .
H10 H 0.1747 0.0188 0.7468 0.017 Uiso 1 1 calc R . . . .
C17 C 0.6902(2) 0.60139(18) 0.96450(18) 0.0178(5) Uani 1 1 d . . . . .
H17 H 0.7451 0.6414 1.0305 0.021 Uiso 1 1 calc R . . . .
C7 C 0.2952(2) -0.02072(18) 1.03108(19) 0.0224(5) Uani 1 1 d . . . . .
H7 H 0.3238 -0.0321 1.1034 0.027 Uiso 1 1 calc R . . . .
C30 C 0.0956(2) 0.12693(18) 0.32799(18) 0.0177(5) Uani 1 1 d . . . . .
H30 H 0.0605 0.1762 0.2830 0.021 Uiso 1 1 calc R . . . .
C29 C 0.1458(2) 0.04830(19) 0.28795(19) 0.0214(5) Uani 1 1 d . . . . .
H29 H 0.1459 0.0447 0.2162 0.026 Uiso 1 1 calc R . . . .
C37 C 0.4778(2) 0.17033(18) 0.26026(18) 0.0192(5) Uani 1 1 d . . . . .
H37 H 0.4879 0.1529 0.1930 0.023 Uiso 1 1 calc R . . . .
C1 C -0.1416(2) 0.30699(19) 0.86711(19) 0.0203(5) Uani 1 1 d . . . . .
H1A H -0.1061 0.3863 0.8915 0.030 Uiso 1 1 calc GR . . . .
H1B H -0.1780 0.2722 0.9192 0.030 Uiso 1 1 calc GR . . . .
H1C H -0.2080 0.2968 0.7985 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.2865(2) 0.60982(18) 0.84230(18) 0.0164(5) Uani 1 1 d . . . . .
H13 H 0.3288 0.6804 0.8821 0.020 Uiso 1 1 calc R . . . .
C23 C -0.0658(2) 0.25568(18) 0.42338(18) 0.0175(5) Uani 1 1 d . . . . .
H23 H -0.1125 0.2409 0.3499 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0517(2) 0.61608(19) 0.8126(2) 0.0226(5) Uani 1 1 d . . . . .
H11A H -0.0117 0.6085 0.7428 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.0857 0.6947 0.8407 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.0121 0.5774 0.8612 0.034 Uiso 1 1 calc GR . . . .
C21 C -0.1891(2) 0.3838(2) 0.48899(19) 0.0241(5) Uani 1 1 d . . . . .
H21A H -0.2411 0.3573 0.5342 0.036 Uiso 1 1 calc GR . . . .
H21B H -0.2430 0.3724 0.4148 0.036 Uiso 1 1 calc GR . . . .
H21C H -0.1491 0.4629 0.5108 0.036 Uiso 1 1 calc GR . . . .
B1 B 0.0137(2) 0.3712(2) 0.7075(2) 0.0141(5) Uani 1 1 d . . . . .
H1 H -0.0613 0.4016 0.7064 0.017 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 Zn1 N4 117.89(7) . . ?
N8 Zn1 N6 129.73(7) . . ?
N8 Zn1 N2 120.66(7) . . ?
N4 Zn1 N2 94.15(7) . . ?
N6 Zn1 N4 98.01(7) . . ?
N6 Zn1 N2 87.76(7) . . ?
N7 S1 C39 94.63(10) . . ?
C31 O1 N9 108.50(15) . . ?
C32 N8 Zn1 129.28(13) . . ?
C31 N8 Zn1 125.60(14) . . ?
C31 N8 C32 105.02(16) . . ?
N3 N4 Zn1 112.92(12) . . ?
C14 N4 Zn1 138.87(14) . . ?
C14 N4 N3 106.64(16) . . ?
N5 N6 Zn1 111.35(13) . . ?
C24 N6 Zn1 139.79(15) . . ?
C24 N6 N5 107.58(16) . . ?
N1 N2 Zn1 110.68(12) . . ?
C4 N2 Zn1 141.27(14) . . ?
C4 N2 N1 106.78(17) . . ?
N4 N3 B1 119.40(16) . . ?
C12 N3 N4 109.68(17) . . ?
C12 N3 B1 129.80(18) . . ?
N2 N1 B1 121.24(17) . . ?
C2 N1 N2 109.44(16) . . ?
C2 N1 B1 129.10(17) . . ?
N6 N5 B1 120.42(16) . . ?
C22 N5 N6 109.23(17) . . ?
C22 N5 B1 130.20(18) . . ?
C33 N7 S1 110.41(15) . . ?
C32 N9 O1 102.96(16) . . ?
C26 C25 C24 120.6(2) . . ?
C30 C25 C24 121.05(19) . . ?
C30 C25 C26 118.2(2) . . ?
C20 C15 C14 122.13(19) . . ?
C20 C15 C16 119.26(19) . . ?
C16 C15 C14 118.59(19) . . ?
N8 C32 C33 122.98(18) . . ?
N9 C32 N8 115.55(18) . . ?
N9 C32 C33 121.27(19) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C10 119.30(19) . . ?
C10 C5 C4 121.50(19) . . ?
N2 C4 C5 122.48(19) . . ?
N2 C4 C3 109.81(18) . . ?
C3 C4 C5 127.69(19) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
N4 C14 C15 123.21(18) . . ?
N4 C14 C13 109.46(18) . . ?
C13 C14 C15 127.29(19) . . ?
O2 C31 O1 121.65(19) . . ?
O2 C31 N8 130.7(2) . . ?
N8 C31 O1 107.65(18) . . ?
C39 C34 C35 119.5(2) . . ?
C39 C34 C33 109.69(19) . . ?
C35 C34 C33 130.7(2) . . ?
C34 C39 S1 108.56(16) . . ?
C38 C39 S1 129.80(17) . . ?
C38 C39 C34 121.6(2) . . ?
N6 C24 C25 121.77(18) . . ?
N6 C24 C23 108.77(19) . . ?
C23 C24 C25 129.3(2) . . ?
N1 C2 C3 107.80(18) . . ?
N1 C2 C1 123.23(19) . . ?
C3 C2 C1 129.0(2) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 C39 117.9(2) . . ?
C37 C38 H38 121.1 . . ?
C4 C3 H3 126.9 . . ?
C2 C3 C4 106.15(19) . . ?
C2 C3 H3 126.9 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
N5 C22 C23 107.94(19) . . ?
N5 C22 C21 122.8(2) . . ?
C23 C22 C21 129.3(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(2) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
N3 C12 C13 107.72(19) . . ?
N3 C12 C11 123.0(2) . . ?
C13 C12 C11 129.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
N7 C33 C32 116.85(19) . . ?
N7 C33 C34 116.66(19) . . ?
C34 C33 C32 126.45(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C10 C9 120.1(2) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.6 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C38 C37 C36 121.3(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 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 . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.49(19) . . ?
C12 C13 H13 126.8 . . ?
C24 C23 H23 126.8 . . ?
C22 C23 C24 106.45(19) . . ?
C22 C23 H23 126.8 . . ?
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 . . ?
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 . . ?
N3 B1 N1 107.48(17) . . ?
N3 B1 N5 109.93(18) . . ?
N3 B1 H1 109.9 . . ?
N1 B1 H1 109.9 . . ?
N5 B1 N1 109.59(17) . . ?
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
Zn1 N8 1.9396(16) . ?
Zn1 N4 2.0399(17) . ?
Zn1 N6 2.0267(17) . ?
Zn1 N2 2.0612(17) . ?
S1 N7 1.6667(18) . ?
S1 C39 1.735(2) . ?
O2 C31 1.210(3) . ?
O1 N9 1.429(2) . ?
O1 C31 1.389(2) . ?
N8 C32 1.365(3) . ?
N8 C31 1.363(3) . ?
N4 N3 1.379(2) . ?
N4 C14 1.346(3) . ?
N6 N5 1.374(2) . ?
N6 C24 1.344(3) . ?
N2 N1 1.380(2) . ?
N2 C4 1.340(3) . ?
N3 C12 1.356(3) . ?
N3 B1 1.550(3) . ?
N1 C2 1.356(3) . ?
N1 B1 1.558(3) . ?
N5 C22 1.357(3) . ?
N5 B1 1.550(3) . ?
N7 C33 1.316(3) . ?
N9 C32 1.306(3) . ?
C25 C24 1.470(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.396(3) . ?
C15 C20 1.390(3) . ?
C15 C14 1.472(3) . ?
C15 C16 1.400(3) . ?
C32 C33 1.464(3) . ?
C5 C4 1.478(3) . ?
C5 C6 1.387(3) . ?
C5 C10 1.390(3) . ?
C4 C3 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(3) . ?
C14 C13 1.396(3) . ?
C34 C39 1.404(3) . ?
C34 C35 1.409(3) . ?
C34 C33 1.433(3) . ?
C39 C38 1.396(3) . ?
C24 C23 1.404(3) . ?
C2 C3 1.380(3) . ?
C2 C1 1.492(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.379(3) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C22 C23 1.377(3) . ?
C22 C21 1.502(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C8 C7 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(3) . ?
C12 C13 1.377(3) . ?
C12 C11 1.495(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C18 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C37 H37 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 H1 1.0000 . ?
