#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558344.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_1558344
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, C H4 O'
_chemical_formula_sum            'C39 H37 B N8 O3 S Zn'
_chemical_formula_weight         774.00
_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   mixed
_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                110.451(4)
_cell_angle_beta                 94.891(5)
_cell_angle_gamma                107.004(4)
_cell_formula_units_Z            2
_cell_length_a                   11.767(3)
_cell_length_b                   13.044(3)
_cell_length_c                   14.552(4)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.64
_cell_volume                     1957.0(9)
_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    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       -17
_diffrn_reflns_number            25764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         1.527
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0884 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.7358. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       Plate
_exptl_crystal_F_000             804
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0837P)²+2.4530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5211
_reflns_number_total             7168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_3b
_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_original_cell_volume        1957.2(9)
_cod_database_code               1558344
_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   0.868
_shelx_estimated_absorpt_t_min   0.594
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(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)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C13(H13), C6(H6), C20(H20), C3(H3), C30(H30), C16(H16),
 C26(H26), C34(H34), C7(H7A), C8(H8), C9(H9), C35(H35), C36(H36), C37(H37),
 C19(H19), C28(H28), C17(H17), C27(H27), C29(H29), C18(H18)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C39(H39A,H39B,H39C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_platon_squeeze_void_probe_radius 1.20
_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 0.26021(4) 0.66746(4) 0.34644(4) 0.01870(16) Uani 1 1 d . . . . .
S1 S 0.20833(10) 0.95533(10) 0.05525(9) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.2303(2) 0.8069(2) 0.3159(2) 0.0212(6) Uani 1 1 d . . . . .
N5 N 0.2991(3) 0.5212(3) 0.4527(3) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.4195(3) 0.7560(3) 0.4534(3) 0.0170(7) Uani 1 1 d . . . . .
N1 N 0.4078(3) 0.7382(3) 0.5401(3) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.1810(3) 0.6502(3) 0.5246(3) 0.0175(7) Uani 1 1 d . . . . .
N4 N 0.1418(3) 0.6669(3) 0.4420(3) 0.0187(7) Uani 1 1 d . . . . .
N6 N 0.2619(3) 0.5042(3) 0.3561(3) 0.0182(7) Uani 1 1 d . . . . .
N7 N 0.2398(3) 0.6903(3) 0.1639(3) 0.0229(8) Uani 1 1 d . . . . .
H7 H 0.247(4) 0.666(4) 0.095(3) 0.027 Uiso 1 1 d R . . . .
N8 N 0.2497(3) 0.8655(3) 0.0974(3) 0.0285(9) Uani 1 1 d . . . . .
C22 C 0.3223(3) 0.4260(3) 0.4566(3) 0.0197(9) Uani 1 1 d . . . . .
C24 C 0.2604(3) 0.3983(3) 0.2983(3) 0.0200(9) Uani 1 1 d . . . . .
C12 C 0.0986(3) 0.6533(3) 0.5839(3) 0.0219(9) Uani 1 1 d . . . . .
C23 C 0.2975(3) 0.3467(3) 0.3599(3) 0.0225(9) Uani 1 1 d . . . . .
H23 H 0.304132 0.271431 0.338617 0.027 Uiso 1 1 calc R . . . .
C31 C 0.2282(3) 0.7850(3) 0.2240(3) 0.0178(9) Uani 1 1 d . . . . .
C5 C 0.5670(3) 0.8938(3) 0.4026(3) 0.0194(9) Uani 1 1 d . . . . .
C2 C 0.4991(3) 0.8195(3) 0.6166(3) 0.0215(9) Uani 1 1 d . . . . .
C33 C 0.1361(3) 0.9392(3) 0.2120(3) 0.0226(9) Uani 1 1 d . . . . .
C14 C 0.0334(3) 0.6805(3) 0.4500(3) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.2070(3) 0.8644(3) 0.1779(3) 0.0218(9) Uani 1 1 d . . . . .
C15 C -0.0408(3) 0.6953(3) 0.3725(3) 0.0223(9) Uani 1 1 d . . . . .
C25 C 0.2205(4) 0.3457(3) 0.1887(3) 0.0254(10) Uani 1 1 d . . . . .
O3 O 0.3030(5) 0.6206(4) -0.0223(3) 0.0678(13) Uani 1 1 d . . . . .
H3A H 0.366432 0.605767 -0.011615 0.102 Uiso 1 1 calc GR . . . .
C10 C 0.5235(3) 0.8323(4) 0.3006(3) 0.0229(9) Uani 1 1 d . . . . .
H10 H 0.459537 0.759084 0.277103 0.028 Uiso 1 1 calc R . . . .
C13 C 0.0044(3) 0.6737(3) 0.5389(3) 0.0235(10) Uani 1 1 d . . . . .
H13 H -0.066082 0.681539 0.563573 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6629(3) 1.0011(3) 0.4356(4) 0.0241(10) Uani 1 1 d . . . . .
H6 H 0.694308 1.045481 0.505338 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5214(3) 0.8489(3) 0.4770(3) 0.0187(9) Uani 1 1 d . . . . .
C20 C -0.0468(4) 0.6373(4) 0.2711(3) 0.0264(10) Uani 1 1 d . . . . .
H20 H 0.002777 0.591090 0.250514 0.032 Uiso 1 1 calc R . . . .
C3 C 0.5731(3) 0.8901(3) 0.5779(3) 0.0221(9) Uani 1 1 d . . . . .
H3 H 0.645485 0.954595 0.613464 0.027 Uiso 1 1 calc R . . . .
C30 C 0.1207(4) 0.3584(4) 0.1409(3) 0.0271(10) Uani 1 1 d . . . . .
H30 H 0.080614 0.406601 0.179256 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1271(4) 0.9951(3) 0.1469(3) 0.0238(10) Uani 1 1 d . . . . .
C16 C -0.1130(4) 0.7643(4) 0.4013(4) 0.0268(10) Uani 1 1 d . . . . .
H16 H -0.109805 0.804991 0.470427 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2780(4) 0.2759(3) 0.1310(3) 0.0275(10) Uani 1 1 d . . . . .
H26 H 0.345996 0.266227 0.162480 0.033 Uiso 1 1 calc R . . . .
C34 C 0.0757(3) 0.9552(4) 0.2908(3) 0.0238(10) Uani 1 1 d . . . . .
H34 H 0.080687 0.917071 0.335155 0.029 Uiso 1 1 calc R . . . .
C21 C 0.3688(4) 0.4191(4) 0.5524(3) 0.0257(10) Uani 1 1 d . . . . .
H21A H 0.443687 0.485544 0.588547 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.385603 0.346347 0.537372 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.307527 0.420966 0.593928 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.5085(4) 0.8266(4) 0.7208(3) 0.0289(10) Uani 1 1 d . . . . .
H1A H 0.443758 0.851833 0.748843 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.587712 0.882944 0.761376 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.500130 0.749799 0.721169 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.7115(4) 1.0422(4) 0.3672(4) 0.0274(10) Uani 1 1 d . . . . .
H7A H 0.776866 1.114384 0.390339 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6669(4) 0.9804(4) 0.2659(4) 0.0290(11) Uani 1 1 d . . . . .
H8 H 0.701302 1.009465 0.219382 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5707(4) 0.8744(4) 0.2319(4) 0.0295(10) Uani 1 1 d . . . . .
H9 H 0.537907 0.831656 0.162164 0.035 Uiso 1 1 calc R . . . .
C35 C 0.0080(4) 1.0278(4) 0.3033(4) 0.0304(11) Uani 1 1 d . . . . .
H35 H -0.032773 1.040793 0.357631 0.037 Uiso 1 1 calc R . . . .
C11 C 0.1149(4) 0.6392(4) 0.6808(3) 0.0290(10) Uani 1 1 d . . . . .
H11A H 0.122480 0.562916 0.668842 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.044425 0.644391 0.711012 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.188630 0.700842 0.726402 0.044 Uiso 1 1 calc GR . . . .
C36 C -0.0012(4) 1.0822(4) 0.2375(4) 0.0330(12) Uani 1 1 d . . . . .
H36 H -0.049075 1.130987 0.247651 0.040 Uiso 1 1 calc R . . . .
C37 C 0.0564(4) 1.0678(4) 0.1587(4) 0.0288(11) Uani 1 1 d . . . . .
H37 H 0.049226 1.105013 0.113922 0.035 Uiso 1 1 calc R . . . .
C19 C -0.1247(4) 0.6464(4) 0.1995(4) 0.0323(11) Uani 1 1 d . . . . .
H19 H -0.128875 0.606010 0.130168 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1383(4) 0.2317(4) -0.0177(4) 0.0349(12) Uani 1 1 d . . . . .
H28 H 0.109283 0.191807 -0.088142 0.042 Uiso 1 1 calc R . . . .
C17 C -0.1891(4) 0.7732(4) 0.3290(4) 0.0321(11) Uani 1 1 d . . . . .
H17 H -0.237429 0.820886 0.348954 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2378(4) 0.2198(4) 0.0278(4) 0.0343(11) Uani 1 1 d . . . . .
H27 H 0.278947 0.173285 -0.011185 0.041 Uiso 1 1 calc R . . . .
C29 C 0.0800(4) 0.3017(4) 0.0387(4) 0.0358(12) Uani 1 1 d . . . . .
H29 H 0.011722 0.310605 0.006745 0.043 Uiso 1 1 calc R . . . .
C18 C -0.1960(4) 0.7144(4) 0.2293(4) 0.0338(12) Uani 1 1 d . . . . .
H18 H -0.249885 0.720343 0.180412 0.041 Uiso 1 1 calc R . . . .
B1 B 0.3042(4) 0.6316(4) 0.5391(4) 0.0195(10) Uani 1 1 d . . . . .
H1 H 0.319299 0.622646 0.604123 0.023 Uiso 1 1 calc R . . . .
C39 C 0.3104(13) 0.6688(8) -0.0951(6) 0.164(6) Uani 1 1 d . . . . .
H39A H 0.228393 0.656236 -0.127885 0.245 Uiso 1 1 calc GR . . . .
H39B H 0.351793 0.631233 -0.145281 0.245 Uiso 1 1 calc GR . . . .
H39C H 0.356332 0.752670 -0.062942 0.245 Uiso 1 1 calc GR . . . .
O2 O 0.2560(2) 0.6119(2) 0.2025(2) 0.0235(7) 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
O1 Zn1 N6 169.63(11) . . ?
N2 Zn1 O1 100.80(11) . . ?
N2 Zn1 N6 89.55(12) . . ?
N4 Zn1 O1 93.88(12) . . ?
N4 Zn1 N2 97.81(13) . . ?
N4 Zn1 N6 85.37(12) . . ?
O2 Zn1 O1 79.81(11) . . ?
O2 Zn1 N2 123.05(12) . . ?
O2 Zn1 N4 139.14(12) . . ?
O2 Zn1 N6 93.98(12) . . ?
N8 S1 C38 94.5(2) . . ?
C31 O1 Zn1 108.0(2) . . ?
N6 N5 C22 110.1(3) . . ?
N6 N5 B1 121.0(3) . . ?
C22 N5 B1 128.8(4) . . ?
N1 N2 Zn1 111.7(2) . . ?
C4 N2 Zn1 139.1(3) . . ?
C4 N2 N1 106.2(3) . . ?
N2 N1 B1 120.4(3) . . ?
C2 N1 N2 110.4(3) . . ?
C2 N1 B1 129.1(4) . . ?
N4 N3 B1 120.3(3) . . ?
C12 N3 N4 110.0(3) . . ?
C12 N3 B1 129.7(4) . . ?
N3 N4 Zn1 114.1(2) . . ?
C14 N4 Zn1 139.1(3) . . ?
C14 N4 N3 106.8(3) . . ?
N5 N6 Zn1 110.4(2) . . ?
C24 N6 Zn1 140.7(3) . . ?
C24 N6 N5 107.3(3) . . ?
C31 N7 H7 131(3) . . ?
C31 N7 O2 118.3(4) . . ?
O2 N7 H7 111(3) . . ?
C32 N8 S1 110.9(3) . . ?
N5 C22 C23 107.0(4) . . ?
N5 C22 C21 123.2(4) . . ?
C23 C22 C21 129.8(4) . . ?
N6 C24 C23 108.9(4) . . ?
N6 C24 C25 124.0(4) . . ?
C23 C24 C25 127.1(4) . . ?
N3 C12 C13 107.7(4) . . ?
N3 C12 C11 123.4(4) . . ?
C13 C12 C11 129.0(4) . . ?
C22 C23 C24 106.6(4) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
O1 C31 N7 122.2(4) . . ?
O1 C31 C32 121.7(4) . . ?
N7 C31 C32 116.1(4) . . ?
C10 C5 C6 118.2(4) . . ?
C10 C5 C4 122.6(3) . . ?
C6 C5 C4 119.1(4) . . ?
N1 C2 C3 107.0(4) . . ?
N1 C2 C1 123.2(4) . . ?
C3 C2 C1 129.7(4) . . ?
C38 C33 C32 109.3(4) . . ?
C34 C33 C32 130.5(4) . . ?
C34 C33 C38 120.1(4) . . ?
N4 C14 C15 123.1(4) . . ?
N4 C14 C13 109.4(4) . . ?
C13 C14 C15 127.4(4) . . ?
N8 C32 C31 119.3(4) . . ?
N8 C32 C33 116.0(4) . . ?
C33 C32 C31 124.6(4) . . ?
C20 C15 C14 121.9(4) . . ?
C20 C15 C16 118.9(4) . . ?
C16 C15 C14 119.1(4) . . ?
C30 C25 C24 121.6(4) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 C30 118.6(4) . . ?
C39 O3 H3A 109.5 . . ?
C5 C10 H10 119.2 . . ?
C5 C10 C9 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C12 C13 C14 106.1(4) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
N2 C4 C5 122.8(4) . . ?
N2 C4 C3 109.6(4) . . ?
C3 C4 C5 127.6(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C33 C38 S1 109.3(3) . . ?
C33 C38 C37 121.4(4) . . ?
C37 C38 S1 129.2(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 H34 120.7 . . ?
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 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 . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
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 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C38 C37 H37 121.6 . . ?
C36 C37 C38 116.9(4) . . ?
C36 C37 H37 121.6 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
N5 B1 N1 109.8(3) . . ?
N5 B1 N3 108.8(3) . . ?
N5 B1 H1 109.6 . . ?
N1 B1 H1 109.6 . . ?
N3 B1 N1 109.6(3) . . ?
N3 B1 H1 109.6 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 O2 Zn1 111.6(2) . . ?
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 O1 2.132(3) . ?
Zn1 N2 2.062(3) . ?
Zn1 N4 2.051(3) . ?
Zn1 N6 2.188(3) . ?
Zn1 O2 1.954(3) . ?
S1 N8 1.665(4) . ?
S1 C38 1.728(5) . ?
O1 C31 1.262(5) . ?
N5 N6 1.356(5) . ?
N5 C22 1.366(5) . ?
N5 B1 1.527(6) . ?
N2 N1 1.370(5) . ?
N2 C4 1.346(5) . ?
N1 C2 1.351(5) . ?
N1 B1 1.553(5) . ?
N3 N4 1.361(5) . ?
N3 C12 1.352(5) . ?
N3 B1 1.547(5) . ?
N4 C14 1.347(5) . ?
N6 C24 1.337(5) . ?
N7 H7 0.96(5) . ?
N7 C31 1.294(5) . ?
N7 O2 1.376(4) . ?
N8 C32 1.315(5) . ?
C22 C23 1.367(6) . ?
C22 C21 1.495(6) . ?
C24 C23 1.406(6) . ?
C24 C25 1.467(6) . ?
C12 C13 1.378(6) . ?
C12 C11 1.489(6) . ?
C23 H23 0.9500 . ?
C31 C32 1.482(6) . ?
C5 C10 1.380(6) . ?
C5 C6 1.406(5) . ?
C5 C4 1.471(6) . ?
C2 C3 1.379(6) . ?
C2 C1 1.478(6) . ?
C33 C32 1.450(6) . ?
C33 C38 1.398(6) . ?
C33 C34 1.386(6) . ?
C14 C15 1.467(6) . ?
C14 C13 1.391(6) . ?
C15 C20 1.388(6) . ?
C15 C16 1.398(6) . ?
C25 C30 1.394(6) . ?
C25 C26 1.385(6) . ?
O3 H3A 0.8400 . ?
O3 C39 1.405(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(6) . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C4 C3 1.386(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(6) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(6) . ?
C38 C37 1.411(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7A 0.9500 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(6) . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.391(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.366(7) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.371(7) . ?
C28 C29 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(7) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C18 H18 0.9500 . ?
B1 H1 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 20 1 ' '
2 0.500 0.500 1.000 107 39 ' '
3 0.500 1.000 1.000 58 5 ' '
