#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:13:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131241.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_7131241
loop_
_publ_author_name
'Seo, Hyeonglim'
'Kohlbrand, Alysia J.'
'Stokes, Ryjul W.'
'Chung, Jeewon'
'Cohen, Seth M.'
_publ_section_title
;
 Masking thiol reactivity with thioamide, thiourea, and
 thiocarbamate-based MBPs.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2283
_journal_page_last               2286
_journal_paper_doi               10.1039/d2cc06596g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C38 H34 B N7 S Zn'
_chemical_formula_sum            'C38 H34 B N7 S Zn'
_chemical_formula_weight         696.96
_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             2022-04-22
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-10-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.5020(10)
_cell_angle_beta                 112.5280(10)
_cell_angle_gamma                92.3260(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0736(3)
_cell_length_b                   12.1394(4)
_cell_length_c                   12.7540(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.19
_cell_volume                     1661.25(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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24789
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.722
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.9427.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.053
_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     436
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0276
_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)+(0.0182P)²+0.9142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6567
_reflns_number_total             6997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06596g2.cif
_cod_data_source_block           trip_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7131239--7131245.cif.'
_cod_database_code               7131241
_shelx_shelxl_version_number     2018/3
_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   0.921
_shelx_estimated_absorpt_t_min   0.921
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 B019(H019)
1.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01A(H01D), C01B(H01E), C01C(H01F)
1.c Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00X(H00F,H00I,H00J), C013(H01A,H01B,H01C)
;
_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 0.70577(2) 0.65572(2) 0.38673(2) 0.01488(6) Uani 1 1 d . . . . .
S1 S 0.71481(3) 0.84247(3) 0.47176(3) 0.01856(8) Uani 1 1 d . . . . .
N1 N 0.77142(10) 0.43201(10) 0.36328(10) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.79240(10) 0.52959(10) 0.45372(10) 0.0155(2) Uani 1 1 d . . . . .
N3 N 0.55057(11) 0.44077(10) 0.25369(10) 0.0165(2) Uani 1 1 d . . . . .
N4 N 0.54401(10) 0.54794(10) 0.31472(10) 0.0164(2) Uani 1 1 d . . . . .
N5 N 0.70197(11) 0.50359(10) 0.17971(10) 0.0166(2) Uani 1 1 d . . . . .
N6 N 0.75778(11) 0.61282(10) 0.24597(10) 0.0163(2) Uani 1 1 d . . . . .
N7 N 0.49421(11) 0.90379(11) 0.35709(11) 0.0204(3) Uani 1 1 d . . . . .
H008 H 0.476354 0.908220 0.416927 0.024 Uiso 1 1 calc R U . . .
C1 C 0.83456(14) 0.23687(12) 0.33062(14) 0.0224(3) Uani 1 1 d . . . . .
H00F H 0.755378 0.193863 0.301625 0.034 Uiso 1 1 calc R U . . .
H00I H 0.893743 0.197383 0.376542 0.034 Uiso 1 1 calc R U . . .
H00J H 0.852276 0.244964 0.265342 0.034 Uiso 1 1 calc R U . . .
C2 C 0.83810(13) 0.35309(12) 0.40616(13) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.90308(13) 0.39930(12) 0.52539(13) 0.0188(3) Uani 1 1 d . . . . .
H00H H 0.956959 0.364537 0.577487 0.023 Uiso 1 1 calc R U . . .
C4 C 0.87198(12) 0.50907(12) 0.55273(12) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.91245(12) 0.59048(12) 0.67045(12) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.99589(15) 0.56234(15) 0.76823(14) 0.0289(4) Uani 1 1 d . . . . .
H014 H 1.027513 0.494014 0.757608 0.035 Uiso 1 1 calc R U . . .
C7 C 1.03233(16) 0.63456(17) 0.88078(15) 0.0361(4) Uani 1 1 d . . . . .
H01F H 1.087849 0.614200 0.944772 0.043 Uiso 1 1 calc R U . . .
C8 C 0.98666(15) 0.73683(15) 0.89862(14) 0.0290(4) Uani 1 1 d . . . . .
H015 H 1.011032 0.785105 0.974247 0.035 Uiso 1 1 calc R U . . .
C9 C 0.90438(15) 0.76647(13) 0.80279(14) 0.0261(3) Uani 1 1 d . . . . .
H00Q H 0.873698 0.835258 0.813957 0.031 Uiso 1 1 calc R U . . .
C10 C 0.86729(14) 0.69368(13) 0.68958(13) 0.0218(3) Uani 1 1 d . . . . .
H00T H 0.811578 0.714299 0.625891 0.026 Uiso 1 1 calc R U . . .
C11 C 0.42449(14) 0.24840(12) 0.14747(13) 0.0223(3) Uani 1 1 d . . . . .
H00A H 0.414392 0.244862 0.068282 0.033 Uiso 1 1 calc R U . . .
H00B H 0.352877 0.209556 0.146090 0.033 Uiso 1 1 calc R U . . .
H00C H 0.492939 0.212188 0.183719 0.033 Uiso 1 1 calc R U . . .
C12 C 0.44519(13) 0.37112(12) 0.21666(12) 0.0175(3) Uani 1 1 d . . . . .
C13 C 0.36769(13) 0.43420(13) 0.25334(12) 0.0189(3) Uani 1 1 d . . . . .
H00E H 0.288320 0.409038 0.239609 0.023 Uiso 1 1 calc R U . . .
C14 C 0.43276(13) 0.54348(12) 0.31529(12) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.39040(13) 0.64221(12) 0.37398(13) 0.0183(3) Uani 1 1 d . . . . .
C16 C 0.27955(14) 0.67396(13) 0.31020(14) 0.0224(3) Uani 1 1 d . . . . .
H00Y H 0.234189 0.632966 0.232294 0.027 Uiso 1 1 calc R U . . .
C17 C 0.23669(15) 0.76640(14) 0.36247(16) 0.0272(3) Uani 1 1 d . . . . .
H016 H 0.163351 0.787623 0.319278 0.033 Uiso 1 1 calc R U . . .
C18 C 0.30312(16) 0.82669(14) 0.47864(16) 0.0298(4) Uani 1 1 d . . . . .
H012 H 0.274800 0.888930 0.513388 0.036 Uiso 1 1 calc R U . . .
C19 C 0.41229(17) 0.79442(14) 0.54366(15) 0.0284(4) Uani 1 1 d . . . . .
H01E H 0.456386 0.834758 0.622031 0.034 Uiso 1 1 calc R U . . .
C20 C 0.45588(14) 0.70195(13) 0.49193(13) 0.0226(3) Uani 1 1 d . . . . .
H00U H 0.528462 0.680088 0.535925 0.027 Uiso 1 1 calc R U . . .
C21 C 0.63306(16) 0.37754(14) -0.02559(13) 0.0280(3) Uani 1 1 d . . . . .
H01A H 0.677040 0.316233 -0.004959 0.042 Uiso 1 1 calc R U . . .
H01B H 0.631545 0.385456 -0.099261 0.042 Uiso 1 1 calc R U . . .
H01C H 0.551603 0.360876 -0.032897 0.042 Uiso 1 1 calc R U . . .
C22 C 0.69373(13) 0.48658(13) 0.06834(12) 0.0197(3) Uani 1 1 d . . . . .
C23 C 0.74900(13) 0.58578(13) 0.06228(13) 0.0206(3) Uani 1 1 d . . . . .
H00G H 0.757940 0.598914 -0.003223 0.025 Uiso 1 1 calc R U . . .
C24 C 0.78870(12) 0.66228(12) 0.17458(12) 0.0170(3) Uani 1 1 d . . . . .
C25 C 0.86260(12) 0.77598(12) 0.21589(13) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.86882(13) 0.83166(13) 0.13305(13) 0.0217(3) Uani 1 1 d . . . . .
H00P H 0.822815 0.798429 0.053201 0.026 Uiso 1 1 calc R U . . .
C27 C 0.94261(14) 0.93552(14) 0.16864(14) 0.0244(3) Uani 1 1 d . . . . .
H018 H 0.944899 0.971908 0.112759 0.029 Uiso 1 1 calc R U . . .
C28 C 1.01316(13) 0.98546(13) 0.28744(14) 0.0216(3) Uani 1 1 d . . . . .
H00S H 1.063143 1.054854 0.311268 0.026 Uiso 1 1 calc R U . . .
C29 C 1.00851(13) 0.93106(13) 0.37031(13) 0.0191(3) Uani 1 1 d . . . . .
H00V H 1.056272 0.963830 0.449868 0.023 Uiso 1 1 calc R U . . .
C30 C 0.93282(12) 0.82769(12) 0.33525(12) 0.0170(3) Uani 1 1 d . . . . .
H00D H 0.929029 0.792869 0.391695 0.020 Uiso 1 1 calc R U . . .
C31 C 0.60158(13) 0.87490(12) 0.35075(13) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.59941(14) 0.88032(13) 0.24434(14) 0.0222(3) Uani 1 1 d . . . . .
H010 H 0.661399 0.866973 0.218775 0.027 Uiso 1 1 calc R U . . .
C33 C 0.48418(14) 0.91032(12) 0.17908(13) 0.0202(3) Uani 1 1 d . . . . .
C34 C 0.42630(16) 0.92272(14) 0.06449(14) 0.0270(3) Uani 1 1 d . . . . .
H00Z H 0.466349 0.913696 0.014273 0.032 Uiso 1 1 calc R U . . .
C35 C 0.30958(16) 0.94841(13) 0.02727(14) 0.0282(4) Uani 1 1 d . . . . .
H017 H 0.270580 0.955628 -0.048855 0.034 Uiso 1 1 calc R U . . .
C36 C 0.24909(14) 0.96375(13) 0.10262(14) 0.0262(3) Uani 1 1 d . . . . .
H01D H 0.170697 0.981833 0.075737 0.031 Uiso 1 1 calc R U . . .
C37 C 0.30296(14) 0.95268(14) 0.21602(15) 0.0248(3) Uani 1 1 d . . . . .
H011 H 0.262696 0.963659 0.266076 0.030 Uiso 1 1 calc R U . . .
C38 C 0.42038(13) 0.92434(12) 0.25248(13) 0.0187(3) Uani 1 1 d . . . . .
B1 B 0.66943(14) 0.41693(13) 0.23948(14) 0.0166(3) Uani 1 1 d . . . . .
H019 H 0.659076 0.338601 0.190809 0.020 Uiso 1 1 calc R U . . .
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 S1 131.31(3) . . ?
N2 Zn1 N4 89.32(5) . . ?
N2 Zn1 N6 90.57(5) . . ?
N4 Zn1 S1 120.12(3) . . ?
N4 Zn1 N6 99.22(5) . . ?
N6 Zn1 S1 118.22(3) . . ?
C31 S1 Zn1 97.86(5) . . ?
N2 N1 B1 121.08(11) . . ?
C2 N1 N2 109.69(11) . . ?
C2 N1 B1 128.49(12) . . ?
N1 N2 Zn1 109.89(8) . . ?
C4 N2 Zn1 143.13(10) . . ?
C4 N2 N1 106.59(11) . . ?
N4 N3 B1 119.16(11) . . ?
C12 N3 N4 110.20(11) . . ?
C12 N3 B1 130.63(12) . . ?
N3 N4 Zn1 112.75(8) . . ?
C14 N4 Zn1 140.56(10) . . ?
C14 N4 N3 106.36(11) . . ?
N6 N5 B1 119.83(11) . . ?
C22 N5 N6 110.50(11) . . ?
C22 N5 B1 129.39(12) . . ?
N5 N6 Zn1 107.98(8) . . ?
C24 N6 Zn1 140.27(10) . . ?
C24 N6 N5 106.21(11) . . ?
C31 N7 H008 125.3 . . ?
C38 N7 H008 125.3 . . ?
C38 N7 C31 109.31(12) . . ?
H00F C1 H00I 109.5 . . ?
H00F C1 H00J 109.5 . . ?
H00I C1 H00J 109.5 . . ?
C2 C1 H00F 109.5 . . ?
C2 C1 H00I 109.5 . . ?
C2 C1 H00J 109.5 . . ?
N1 C2 C1 122.97(13) . . ?
N1 C2 C3 107.89(12) . . ?
C3 C2 C1 129.13(13) . . ?
C2 C3 H00H 126.8 . . ?
C2 C3 C4 106.41(13) . . ?
C4 C3 H00H 126.8 . . ?
N2 C4 C3 109.41(12) . . ?
N2 C4 C5 123.34(13) . . ?
C3 C4 C5 127.19(13) . . ?
C6 C5 C4 119.43(13) . . ?
C10 C5 C4 122.61(13) . . ?
C10 C5 C6 117.91(14) . . ?
C5 C6 H014 119.5 . . ?
C7 C6 C5 121.08(16) . . ?
C7 C6 H014 119.5 . . ?
C6 C7 H01F 119.8 . . ?
C8 C7 C6 120.45(16) . . ?
C8 C7 H01F 119.8 . . ?
C7 C8 H015 120.3 . . ?
C9 C8 C7 119.32(15) . . ?
C9 C8 H015 120.3 . . ?
C8 C9 H00Q 119.9 . . ?
C8 C9 C10 120.29(15) . . ?
C10 C9 H00Q 119.9 . . ?
C5 C10 C9 120.96(15) . . ?
C5 C10 H00T 119.5 . . ?
C9 C10 H00T 119.5 . . ?
H00A C11 H00B 109.5 . . ?
H00A C11 H00C 109.5 . . ?
H00B C11 H00C 109.5 . . ?
C12 C11 H00A 109.5 . . ?
C12 C11 H00B 109.5 . . ?
C12 C11 H00C 109.5 . . ?
N3 C12 C11 122.76(13) . . ?
N3 C12 C13 107.64(12) . . ?
C13 C12 C11 129.60(13) . . ?
C12 C13 H00E 127.0 . . ?
C12 C13 C14 106.02(13) . . ?
C14 C13 H00E 127.0 . . ?
N4 C14 C13 109.76(13) . . ?
N4 C14 C15 123.12(12) . . ?
C13 C14 C15 127.12(13) . . ?
C16 C15 C14 118.80(13) . . ?
C20 C15 C14 121.86(14) . . ?
C20 C15 C16 119.31(14) . . ?
C15 C16 H00Y 119.8 . . ?
C17 C16 C15 120.45(15) . . ?
C17 C16 H00Y 119.8 . . ?
C16 C17 H016 120.0 . . ?
C18 C17 C16 119.96(16) . . ?
C18 C17 H016 120.0 . . ?
C17 C18 H012 120.0 . . ?
C17 C18 C19 120.08(15) . . ?
C19 C18 H012 120.0 . . ?
C18 C19 H01E 119.8 . . ?
C18 C19 C20 120.31(16) . . ?
C20 C19 H01E 119.8 . . ?
C15 C20 H00U 120.1 . . ?
C19 C20 C15 119.85(15) . . ?
C19 C20 H00U 120.1 . . ?
H01A C21 H01B 109.5 . . ?
H01A C21 H01C 109.5 . . ?
H01B C21 H01C 109.5 . . ?
C22 C21 H01A 109.5 . . ?
C22 C21 H01B 109.5 . . ?
C22 C21 H01C 109.5 . . ?
N5 C22 C21 122.88(13) . . ?
N5 C22 C23 107.45(13) . . ?
C23 C22 C21 129.66(14) . . ?
C22 C23 H00G 126.9 . . ?
C22 C23 C24 106.19(13) . . ?
C24 C23 H00G 126.9 . . ?
N6 C24 C23 109.59(12) . . ?
N6 C24 C25 123.28(12) . . ?
C23 C24 C25 126.92(13) . . ?
C26 C25 C24 119.43(13) . . ?
C30 C25 C24 122.09(13) . . ?
C30 C25 C26 118.37(13) . . ?
C25 C26 H00P 119.6 . . ?
C27 C26 C25 120.88(14) . . ?
C27 C26 H00P 119.6 . . ?
C26 C27 H018 119.9 . . ?
C26 C27 C28 120.25(14) . . ?
C28 C27 H018 119.9 . . ?
C27 C28 H00S 120.2 . . ?
C29 C28 C27 119.51(14) . . ?
C29 C28 H00S 120.2 . . ?
C28 C29 H00V 119.7 . . ?
C28 C29 C30 120.50(14) . . ?
C30 C29 H00V 119.7 . . ?
C25 C30 H00D 119.8 . . ?
C29 C30 C25 120.47(13) . . ?
C29 C30 H00D 119.8 . . ?
N7 C31 S1 119.97(11) . . ?
C32 C31 S1 131.07(12) . . ?
C32 C31 N7 108.93(13) . . ?
C31 C32 H010 126.2 . . ?
C31 C32 C33 107.57(13) . . ?
C33 C32 H010 126.2 . . ?
C34 C33 C32 134.56(15) . . ?
C34 C33 C38 118.65(14) . . ?
C38 C33 C32 106.74(13) . . ?
C33 C34 H00Z 120.3 . . ?
C35 C34 C33 119.35(15) . . ?
C35 C34 H00Z 120.3 . . ?
C34 C35 H017 119.6 . . ?
C34 C35 C36 120.81(15) . . ?
C36 C35 H017 119.6 . . ?
C35 C36 H01D 119.2 . . ?
C37 C36 C35 121.62(15) . . ?
C37 C36 H01D 119.2 . . ?
C36 C37 H011 121.3 . . ?
C36 C37 C38 117.33(15) . . ?
C38 C37 H011 121.3 . . ?
N7 C38 C33 107.41(13) . . ?
N7 C38 C37 130.37(14) . . ?
C37 C38 C33 122.21(14) . . ?
N1 B1 N5 109.83(11) . . ?
N1 B1 H019 109.8 . . ?
N3 B1 N1 108.61(11) . . ?
N3 B1 N5 108.98(11) . . ?
N3 B1 H019 109.8 . . ?
N5 B1 H019 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 S1 2.2513(4) . ?
Zn1 N2 2.0554(12) . ?
Zn1 N4 2.0559(12) . ?
Zn1 N6 2.0839(12) . ?
S1 C31 1.7654(15) . ?
N1 C2 1.3547(18) . ?
N1 B1 1.5491(19) . ?
N2 N1 1.3826(16) . ?
N2 C4 1.3477(18) . ?
N3 C12 1.3499(18) . ?
N3 B1 1.544(2) . ?
N4 N3 1.3738(16) . ?
N4 C14 1.3449(18) . ?
N5 C22 1.3502(19) . ?
N5 B1 1.5533(19) . ?
N6 N5 1.3763(16) . ?
N6 C24 1.3514(18) . ?
N7 H008 0.8600 . ?
N7 C31 1.3834(19) . ?
N7 C38 1.3781(19) . ?
C1 H00F 0.9600 . ?
C1 H00I 0.9600 . ?
C1 H00J 0.9600 . ?
C2 C1 1.500(2) . ?
C3 C2 1.376(2) . ?
C3 H00H 0.9300 . ?
C3 C4 1.401(2) . ?
C5 C4 1.475(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.393(2) . ?
C6 H014 0.9300 . ?
C6 C7 1.386(2) . ?
C7 H01F 0.9300 . ?
C8 C7 1.385(3) . ?
C8 H015 0.9300 . ?
C9 C8 1.383(2) . ?
C9 H00Q 0.9300 . ?
C9 C10 1.394(2) . ?
C10 H00T 0.9300 . ?
C11 H00A 0.9600 . ?
C11 H00B 0.9600 . ?
C11 H00C 0.9600 . ?
C12 C11 1.499(2) . ?
C12 C13 1.381(2) . ?
C13 H00E 0.9300 . ?
C14 C13 1.397(2) . ?
C14 C15 1.477(2) . ?
C15 C16 1.398(2) . ?
C15 C20 1.395(2) . ?
C16 H00Y 0.9300 . ?
C16 C17 1.391(2) . ?
C17 H016 0.9300 . ?
C18 C17 1.382(3) . ?
C18 H012 0.9300 . ?
C18 C19 1.391(3) . ?
C19 H01E 0.9300 . ?
C20 C19 1.393(2) . ?
C20 H00U 0.9300 . ?
C21 H01A 0.9600 . ?
C21 H01B 0.9600 . ?
C21 H01C 0.9600 . ?
C22 C21 1.494(2) . ?
C23 C22 1.385(2) . ?
C23 H00G 0.9300 . ?
C23 C24 1.400(2) . ?
C24 C25 1.4761(19) . ?
C25 C26 1.403(2) . ?
C26 H00P 0.9300 . ?
C26 C27 1.386(2) . ?
C27 H018 0.9300 . ?
C28 C27 1.389(2) . ?
C28 H00S 0.9300 . ?
C28 C29 1.387(2) . ?
C29 H00V 0.9300 . ?
C30 C25 1.397(2) . ?
C30 C29 1.393(2) . ?
C30 H00D 0.9300 . ?
C31 C32 1.364(2) . ?
C32 H010 0.9300 . ?
C33 C32 1.434(2) . ?
C33 C34 1.405(2) . ?
C33 C38 1.410(2) . ?
C34 H00Z 0.9300 . ?
C34 C35 1.379(2) . ?
C35 H017 0.9300 . ?
C35 C36 1.399(3) . ?
C36 H01D 0.9300 . ?
C37 C36 1.382(2) . ?
C37 H011 0.9300 . ?
C38 C37 1.398(2) . ?
B1 H019 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C31 N7 113.13(11) . . . . ?
Zn1 S1 C31 C32 -68.79(14) . . . . ?
Zn1 N2 N1 C2 174.04(9) . . . . ?
Zn1 N2 N1 B1 -15.01(14) . . . . ?
Zn1 N2 C4 C3 -170.64(12) . . . . ?
Zn1 N2 C4 C5 12.1(2) . . . . ?
Zn1 N4 N3 C12 175.02(9) . . . . ?
Zn1 N4 N3 B1 -3.94(15) . . . . ?
Zn1 N4 C14 C13 -173.28(11) . . . . ?
Zn1 N4 C14 C15 6.8(2) . . . . ?
Zn1 N6 N5 C22 157.03(10) . . . . ?
Zn1 N6 N5 B1 -28.46(14) . . . . ?
Zn1 N6 C24 C23 -146.60(12) . . . . ?
Zn1 N6 C24 C25 38.3(2) . . . . ?
S1 C31 C32 C33 179.85(11) . . . . ?
N1 N2 C4 C3 0.82(15) . . . . ?
N1 N2 C4 C5 -176.45(12) . . . . ?
N2 N1 C2 C1 179.15(12) . . . . ?
N2 N1 C2 C3 0.02(15) . . . . ?
N2 N1 B1 N3 -50.83(16) . . . . ?
N2 N1 B1 N5 68.27(15) . . . . ?
N3 N4 C14 C13 -0.84(15) . . . . ?
N3 N4 C14 C15 179.25(12) . . . . ?
N3 C12 C13 C14 -0.97(16) . . . . ?
N4 N3 C12 C11 -179.99(12) . . . . ?
N4 N3 C12 C13 0.48(16) . . . . ?
N4 N3 B1 N1 62.84(15) . . . . ?
N4 N3 B1 N5 -56.79(15) . . . . ?
N4 C14 C13 C12 1.13(16) . . . . ?
N4 C14 C15 C16 128.97(15) . . . . ?
N4 C14 C15 C20 -53.2(2) . . . . ?
N5 N6 C24 C23 1.92(15) . . . . ?
N5 N6 C24 C25 -173.16(12) . . . . ?
N6 N5 C22 C21 -177.55(14) . . . . ?
N6 N5 C22 C23 1.96(16) . . . . ?
N6 N5 B1 N1 -38.37(17) . . . . ?
N6 N5 B1 N3 80.50(15) . . . . ?
N6 C24 C25 C26 -166.32(13) . . . . ?
N6 C24 C25 C30 17.5(2) . . . . ?
N7 C31 C32 C33 -1.90(17) . . . . ?
N7 C38 C37 C36 -177.38(15) . . . . ?
C2 N1 B1 N3 118.27(15) . . . . ?
C2 N1 B1 N5 -122.63(14) . . . . ?
C2 C3 C4 N2 -0.81(16) . . . . ?
C2 C3 C4 C5 176.32(13) . . . . ?
C4 N2 N1 C2 -0.53(14) . . . . ?
C4 N2 N1 B1 170.43(12) . . . . ?
C4 C3 C2 N1 0.47(16) . . . . ?
C4 C3 C2 C1 -178.59(14) . . . . ?
C4 C5 C6 C7 -177.40(16) . . . . ?
C4 C5 C10 C9 177.58(13) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C5 C4 N2 -179.59(14) . . . . ?
C6 C5 C4 C3 3.6(2) . . . . ?
C6 C5 C10 C9 0.0(2) . . . . ?
C8 C9 C10 C5 -0.4(2) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C10 C5 C4 N2 2.9(2) . . . . ?
C10 C5 C4 C3 -173.85(14) . . . . ?
C10 C5 C6 C7 0.2(2) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C11 C12 C13 C14 179.55(14) . . . . ?
C12 N3 B1 N1 -115.88(15) . . . . ?
C12 N3 B1 N5 124.50(15) . . . . ?
C13 C14 C15 C16 -50.9(2) . . . . ?
C13 C14 C15 C20 126.93(16) . . . . ?
C14 N4 N3 C12 0.22(15) . . . . ?
C14 N4 N3 B1 -178.74(12) . . . . ?
C14 C15 C16 C17 179.98(13) . . . . ?
C14 C15 C20 C19 -179.88(13) . . . . ?
C15 C14 C13 C12 -178.96(13) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C15 C20 C19 C18 0.7(2) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C19 C18 C17 C16 -0.6(2) . . . . ?
C20 C15 C16 C17 2.1(2) . . . . ?
C22 N5 B1 N1 134.97(14) . . . . ?
C22 N5 B1 N3 -106.16(16) . . . . ?
C22 C23 C24 N6 -0.77(17) . . . . ?
C22 C23 C24 C25 174.09(14) . . . . ?
C23 C24 C25 C26 19.5(2) . . . . ?
C23 C24 C25 C30 -156.66(14) . . . . ?
C24 N6 N5 C22 -2.42(15) . . . . ?
C24 N6 N5 B1 172.09(12) . . . . ?
C24 C23 C22 N5 -0.73(16) . . . . ?
C24 C23 C22 C21 178.75(16) . . . . ?
C24 C25 C26 C27 -176.40(14) . . . . ?
C25 C26 C27 C28 0.9(2) . . . . ?
C25 C30 C29 C28 1.5(2) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C29 C28 C27 C26 -0.5(2) . . . . ?
C29 C30 C25 C24 175.11(13) . . . . ?
C29 C30 C25 C26 -1.1(2) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
C31 N7 C38 C33 -1.25(16) . . . . ?
C31 N7 C38 C37 177.96(15) . . . . ?
C32 C33 C34 C35 177.06(16) . . . . ?
C32 C33 C38 N7 0.08(16) . . . . ?
C32 C33 C38 C37 -179.20(14) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C33 C38 C37 C36 1.7(2) . . . . ?
C34 C33 C32 C31 -176.02(16) . . . . ?
C34 C33 C38 N7 177.76(13) . . . . ?
C34 C33 C38 C37 -1.5(2) . . . . ?
C34 C35 C36 C37 -0.7(2) . . . . ?
C38 N7 C31 S1 -179.53(10) . . . . ?
C38 N7 C31 C32 1.99(16) . . . . ?
C38 C33 C32 C31 1.12(16) . . . . ?
C38 C33 C34 C35 0.2(2) . . . . ?
C38 C37 C36 C35 -0.6(2) . . . . ?
B1 N1 C2 C1 9.1(2) . . . . ?
B1 N1 C2 C3 -170.07(13) . . . . ?
B1 N3 C12 C11 -1.2(2) . . . . ?
B1 N3 C12 C13 179.29(13) . . . . ?
B1 N5 C22 C21 8.6(2) . . . . ?
B1 N5 C22 C23 -171.87(13) . . . . ?
