#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:13:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131245.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_7131245
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         'C39 H34 B N7 S2 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H37 B N7 S2 Zn'
_chemical_formula_weight         780.08
_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             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                90
_cell_angle_beta                 98.684(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.078(2)
_cell_length_b                   20.118(3)
_cell_length_c                   23.900(4)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.51
_cell_volume                     7642(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_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  0.3439
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            176725
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.263
_diffrn_reflns_theta_min         2.480
_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    0.793
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.8121.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         13706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1325
_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)+(0.0302P)²+162.8532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3099
_refine_ls_wR_factor_ref         0.3223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10828
_reflns_number_total             13706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06596g2.cif
_cod_data_source_block           292
_cod_depositor_comments
'Adding full bibliography for 7131239--7131245.cif.'
_cod_database_code               7131245
_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   0.925
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2A)
1.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00U(H00U), C00V(H00V), C00X(H00X), C012(H012), C015(H015),
 C017(H017), C019(H019), C01B(H01B), C01D(H01R), C01H(H01H), C01J(H01V),
 C01K(H01W), C01L(H01L), C01M(H01Z), C01N(H01), C01P(H01P), C01Q(H01Q),
 C01T(H2), C01U(H3), C01X(H01X), C01Y(H01Y), C01Z(H4), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02A), C02B(H02E), C02D(H02J), C02E(H02K), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02L), C02L(H02M), C02M(H02T),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02U), C02U(H02W), C02V(H02V), C02X(H02X), C02Y(H02Y)
1.c Idealised Me refined as rotating group:
 C018(H01M,H01N,H01O), C01F(H01A,H01C,H01D), C01G(H01S,H01T,H01U), C01R(H01E,
 H01F,H01G), C01V(H01I,H01J,H01K), C028(H02B,H02C,H02D)
;
_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
Zn1 Zn 0.82021(7) 0.33726(6) 0.82314(5) 0.0251(3) Uani 1 1 d . . . . .
S1 S 0.80302(18) 0.32884(16) 0.91563(12) 0.0391(7) Uani 1 1 d . . . . .
S2 S 0.8615(2) 0.4518(2) 0.98563(15) 0.0592(10) Uani 1 1 d . . . . .
N1 N 0.9107(5) 0.3176(4) 0.7302(3) 0.0238(17) Uani 1 1 d . . . . .
N2 N 0.9265(5) 0.3275(4) 0.7871(3) 0.0243(18) Uani 1 1 d . . . . .
N3 N 0.7598(5) 0.2766(4) 0.7142(3) 0.0263(18) Uani 1 1 d . . . . .
N4 N 0.7633(5) 0.2601(4) 0.7702(4) 0.0265(18) Uani 1 1 d . . . . .
N5 N 0.7896(5) 0.3985(4) 0.7140(4) 0.0276(19) Uani 1 1 d . . . . .
N6 N 0.7665(5) 0.4075(4) 0.7664(4) 0.0287(19) Uani 1 1 d . . . . .
N7 N 0.8881(6) 0.4333(5) 0.8836(4) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.9878(7) 0.2888(6) 0.6499(5) 0.035(3) Uani 1 1 d . . . . .
H01A H 0.967667 0.244161 0.642783 0.053 Uiso 1 1 calc R U . . .
H01C H 1.044718 0.291859 0.642562 0.053 Uiso 1 1 calc R U . . .
H01D H 0.952943 0.318915 0.625573 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9846(6) 0.3064(5) 0.7104(4) 0.028(2) Uani 1 1 d . . . . .
C3 C 1.0486(6) 0.3113(6) 0.7554(5) 0.033(2) Uani 1 1 d . . . . .
H01B H 1.105932 0.306991 0.754360 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0104(6) 0.3239(5) 0.8025(5) 0.029(2) Uani 1 1 d . . . . .
C5 C 1.0478(6) 0.3310(5) 0.8620(4) 0.027(2) Uani 1 1 d . . . . .
C6 C 1.1149(6) 0.3770(6) 0.8761(5) 0.035(3) Uani 1 1 d . . . . .
H01L H 1.133476 0.402435 0.847907 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1533(7) 0.3842(6) 0.9332(5) 0.042(3) Uani 1 1 d . . . . .
H01X H 1.196889 0.414482 0.942405 0.051 Uiso 1 1 calc R U . . .
C8 C 1.1274(8) 0.3477(7) 0.9739(5) 0.047(3) Uani 1 1 d . . . . .
H02F H 1.153264 0.352848 1.011135 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0618(8) 0.3016(7) 0.9613(5) 0.045(3) Uani 1 1 d . . . . .
H02I H 1.044601 0.275982 0.989901 0.054 Uiso 1 1 calc R U . . .
C10 C 1.0228(6) 0.2948(6) 0.9056(4) 0.030(2) Uani 1 1 d . . . . .
H012 H 0.978506 0.264883 0.897439 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6779(7) 0.2489(6) 0.6190(5) 0.039(3) Uani 1 1 d . . . . .
H01I H 0.645915 0.288866 0.610433 0.058 Uiso 1 1 calc R U . . .
H01J H 0.645480 0.211406 0.603256 0.058 Uiso 1 1 calc R U . . .
H01K H 0.729025 0.251460 0.602870 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6985(6) 0.2409(5) 0.6815(5) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.6626(7) 0.2007(6) 0.7169(4) 0.033(2) Uani 1 1 d . . . . .
H00O H 0.618996 0.170677 0.706825 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7058(6) 0.2141(5) 0.7729(4) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.6910(6) 0.1848(5) 0.8252(4) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.6105(7) 0.1653(6) 0.8338(5) 0.041(3) Uani 1 1 d . . . . .
H02P H 0.566338 0.169110 0.803979 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5943(7) 0.1407(7) 0.8842(6) 0.048(3) Uani 1 1 d . . . . .
H02X H 0.540258 0.126755 0.887940 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6581(7) 0.1367(6) 0.9298(6) 0.041(3) Uani 1 1 d . . . . .
H01Q H 0.646672 0.122033 0.964734 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7385(8) 0.1545(6) 0.9232(6) 0.046(3) Uani 1 1 d . . . . .
H023 H 0.782075 0.150134 0.953383 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7549(7) 0.1786(5) 0.8724(5) 0.035(3) Uani 1 1 d . . . . .
H01Y H 0.809492 0.191215 0.868849 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8036(8) 0.4631(7) 0.6265(5) 0.047(3) Uani 1 1 d . . . . .
H01E H 0.796634 0.508269 0.613729 0.070 Uiso 1 1 calc R U . . .
H01F H 0.767264 0.434709 0.601430 0.070 Uiso 1 1 calc R U . . .
H01G H 0.861030 0.449769 0.626870 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7818(7) 0.4577(6) 0.6847(5) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.7533(7) 0.5032(6) 0.7189(5) 0.037(3) Uani 1 1 d . . . . .
H01P H 0.741592 0.547560 0.709973 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7448(6) 0.4728(5) 0.7690(5) 0.034(3) Uani 1 1 d . . . . .
C25 C 0.7137(6) 0.4999(6) 0.8191(5) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.7246(7) 0.5668(6) 0.8329(6) 0.043(3) Uani 1 1 d . . . . .
H02N H 0.752622 0.594257 0.810628 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6947(9) 0.5927(7) 0.8791(6) 0.054(3) Uani 1 1 d . . . . .
H02O H 0.701734 0.637735 0.887075 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6551(9) 0.5542(8) 0.9131(7) 0.063(4) Uani 1 1 d . . . . .
H02Y H 0.636298 0.572587 0.944619 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6425(9) 0.4870(7) 0.9010(6) 0.051(3) Uani 1 1 d . . . . .
H02Q H 0.615933 0.459844 0.924398 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6706(8) 0.4615(6) 0.8529(5) 0.043(3) Uani 1 1 d . . . . .
H02H H 0.659949 0.417199 0.843359 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8539(7) 0.4054(7) 0.9245(5) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.9154(8) 0.5122(8) 0.9549(6) 0.058(4) Uani 1 1 d . . . . .
H02S H 0.935710 0.551458 0.972341 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9239(6) 0.4938(6) 0.9008(5) 0.036(3) Uani 1 1 d . . . . .
C34 C 0.9666(7) 0.5323(6) 0.8599(6) 0.047(3) Uani 1 1 d . . . . .
C35 C 0.9701(7) 0.5082(6) 0.8077(5) 0.040(3) Uani 1 1 d . . . . .
H01H H 0.944887 0.467738 0.796632 0.048 Uiso 1 1 calc R U . . .
C36 C 1.0122(7) 0.5447(6) 0.7695(6) 0.045(3) Uani 1 1 d . . . . .
H020 H 1.012009 0.528284 0.733057 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0524(7) 0.6024(7) 0.7843(7) 0.052(4) Uani 1 1 d . . . . .
H02A H 1.081229 0.625350 0.759393 0.062 Uiso 1 1 calc R U . . .
C38 C 1.0488(8) 0.6260(7) 0.8384(7) 0.055(4) Uani 1 1 d . . . . .
H02G H 1.075679 0.665780 0.849725 0.066 Uiso 1 1 calc R U . . .
C39 C 1.0070(8) 0.5926(7) 0.8761(6) 0.053(3) Uani 1 1 d . . . . .
H02V H 1.005458 0.609973 0.912006 0.063 Uiso 1 1 calc R U . . .
B1 B 0.8203(7) 0.3296(6) 0.6961(5) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.821236 0.327848 0.655206 0.034 Uiso 1 1 calc R U . . .
Zn2 Zn 0.29393(7) 0.33880(6) 0.67485(5) 0.0268(3) Uani 1 1 d . . . . .
S3 S 0.24132(17) 0.35194(14) 0.58204(12) 0.0319(6) Uani 1 1 d . . . . .
S4 S 0.26479(19) 0.48556(15) 0.52598(12) 0.0371(7) Uani 1 1 d . . . . .
N8 N 0.2851(5) 0.2624(4) 0.7748(4) 0.0280(19) Uani 1 1 d . . . . .
N9 N 0.2683(5) 0.2535(4) 0.7172(4) 0.0281(19) Uani 1 1 d . . . . .
N10 N 0.2981(5) 0.3854(5) 0.7887(4) 0.032(2) Uani 1 1 d . . . . .
N11 N 0.2535(5) 0.3956(4) 0.7357(4) 0.0255(18) Uani 1 1 d . . . . .
N12 N 0.4256(5) 0.3213(4) 0.7716(4) 0.0280(19) Uani 1 1 d . . . . .
N13 N 0.4172(5) 0.3335(5) 0.7143(4) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.3358(5) 0.4549(5) 0.6260(4) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.2447(7) 0.2155(6) 0.8625(5) 0.035(3) Uani 1 1 d . . . . .
H01M H 0.216683 0.253934 0.874482 0.052 Uiso 1 1 calc R U . . .
H01N H 0.302049 0.214994 0.880902 0.052 Uiso 1 1 calc R U . . .
H01O H 0.216620 0.176049 0.872434 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2427(7) 0.2177(5) 0.8015(4) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.1970(7) 0.1790(5) 0.7592(5) 0.034(3) Uani 1 1 d . . . . .
H019 H 0.160603 0.144612 0.764944 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2148(6) 0.2003(5) 0.7077(5) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.1852(6) 0.1756(5) 0.6506(5) 0.030(2) Uani 1 1 d . . . . .
C45 C 0.1097(7) 0.1381(6) 0.6409(5) 0.037(3) Uani 1 1 d . . . . .
H027 H 0.079626 0.129939 0.670462 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0805(8) 0.1134(7) 0.5867(5) 0.047(3) Uani 1 1 d . . . . .
H024 H 0.030478 0.089524 0.580227 0.056 Uiso 1 1 calc R U . . .
C47 C 0.1250(10) 0.1242(7) 0.5436(6) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.105480 0.106911 0.507887 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1987(9) 0.1604(7) 0.5520(6) 0.055(3) Uani 1 1 d . . . . .
H029 H 0.228344 0.167776 0.522028 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2289(7) 0.1859(6) 0.6058(5) 0.037(3) Uani 1 1 d . . . . .
H026 H 0.278831 0.209983 0.611359 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3446(8) 0.4451(6) 0.8804(5) 0.043(3) Uani 1 1 d . . . . .
H02B H 0.403561 0.451014 0.879099 0.065 Uiso 1 1 calc R U . . .
H02C H 0.336365 0.405031 0.900686 0.065 Uiso 1 1 calc R U . . .
H02D H 0.323776 0.482316 0.899153 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2976(6) 0.4400(5) 0.8206(5) 0.028(2) Uani 1 1 d . . . . .
C52 C 0.2480(6) 0.4880(6) 0.7883(5) 0.034(2) Uani 1 1 d . . . . .
H00V H 0.235746 0.530648 0.799637 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2209(6) 0.4588(5) 0.7359(5) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.1654(6) 0.4811(5) 0.6840(5) 0.030(2) Uani 1 1 d . . . . .
C55 C 0.1062(7) 0.4386(6) 0.6546(5) 0.034(2) Uani 1 1 d . . . . .
H01R H 0.101650 0.395150 0.667067 0.040 Uiso 1 1 calc R U . . .
C56 C 0.0537(7) 0.4607(6) 0.6069(6) 0.041(3) Uani 1 1 d . . . . .
H01 H 0.014318 0.431863 0.587530 0.050 Uiso 1 1 calc R U . . .
C57 C 0.0592(7) 0.5241(6) 0.5880(6) 0.042(3) Uani 1 1 d . . . . .
H01W H 0.024822 0.538128 0.555303 0.050 Uiso 1 1 calc R U . . .
C58 C 0.1166(7) 0.5676(6) 0.6180(5) 0.040(3) Uani 1 1 d . . . . .
H02J H 0.119722 0.611251 0.605728 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1694(7) 0.5463(6) 0.6663(5) 0.038(3) Uani 1 1 d . . . . .
H01Z H 0.207184 0.575756 0.686558 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5359(7) 0.3167(6) 0.8565(5) 0.041(3) Uani 1 1 d . . . . .
H01S H 0.595775 0.310393 0.863257 0.061 Uiso 1 1 calc R U . . .
H01T H 0.508674 0.278403 0.869315 0.061 Uiso 1 1 calc R U . . .
H01U H 0.521592 0.355322 0.876658 0.061 Uiso 1 1 calc R U . . .
C61 C 0.5071(6) 0.3264(5) 0.7937(5) 0.034(2) Uani 1 1 d . . . . .
C62 C 0.5515(7) 0.3410(6) 0.7523(5) 0.037(3) Uani 1 1 d . . . . .
H00U H 0.609399 0.347173 0.756119 0.045 Uiso 1 1 calc R U . . .
C63 C 0.4941(6) 0.3453(5) 0.7022(5) 0.033(2) Uani 1 1 d . . . . .
C64 C 0.5063(6) 0.3627(6) 0.6428(6) 0.038(3) Uani 1 1 d . . . . .
C65 C 0.4645(6) 0.3295(6) 0.5982(5) 0.036(3) Uani 1 1 d . . . . .
H00X H 0.431727 0.292802 0.604002 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4706(8) 0.3502(8) 0.5431(6) 0.057(4) Uani 1 1 d . . . . .
H021 H 0.440574 0.328056 0.512323 0.069 Uiso 1 1 calc R U . . .
C67 C 0.5214(8) 0.4035(9) 0.5343(6) 0.062(4) Uani 1 1 d . . . . .
H02R H 0.525102 0.417586 0.497715 0.074 Uiso 1 1 calc R U . . .
C68 C 0.5666(8) 0.4361(7) 0.5803(7) 0.058(4) Uani 1 1 d . . . . .
H3 H 0.601382 0.471572 0.574483 0.070 Uiso 1 1 calc R U . . .
C69 C 0.5602(7) 0.4157(7) 0.6356(6) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.590982 0.436763 0.666655 0.054 Uiso 1 1 calc R U . . .
C70 C 0.2855(7) 0.4300(6) 0.5837(5) 0.032(2) Uani 1 1 d . . . . .
C71 C 0.3295(7) 0.5429(6) 0.5631(5) 0.038(3) Uani 1 1 d . . . . .
H022 H 0.340121 0.585037 0.549791 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3639(6) 0.5184(5) 0.6156(5) 0.031(2) Uani 1 1 d . . . . .
C73 C 0.4218(6) 0.5523(5) 0.6605(5) 0.031(2) Uani 1 1 d . . . . .
C74 C 0.4455(7) 0.5232(6) 0.7123(5) 0.037(3) Uani 1 1 d . . . . .
H015 H 0.423185 0.481986 0.719571 0.044 Uiso 1 1 calc R U . . .
C75 C 0.5025(7) 0.5539(6) 0.7544(5) 0.041(3) Uani 1 1 d . . . . .
H017 H 0.516759 0.533646 0.789556 0.049 Uiso 1 1 calc R U . . .
C76 C 0.5379(7) 0.6149(6) 0.7436(5) 0.044(3) Uani 1 1 d . . . . .
H01V H 0.575440 0.636096 0.771350 0.053 Uiso 1 1 calc R U . . .
C77 C 0.5160(8) 0.6435(6) 0.6906(6) 0.045(3) Uani 1 1 d . . . . .
H02E H 0.540085 0.683827 0.682856 0.054 Uiso 1 1 calc R U . . .
C78 C 0.4586(7) 0.6130(6) 0.6485(5) 0.038(3) Uani 1 1 d . . . . .
H025 H 0.444985 0.632713 0.613112 0.045 Uiso 1 1 calc R U . . .
B2 B 0.3438(7) 0.3189(6) 0.8007(5) 0.029(3) Uani 1 1 d . . . . .
H2A H 0.359057 0.312346 0.841565 0.035 Uiso 1 1 calc R U . . .
C79 C 0.1157(9) 0.6545(8) 0.4906(5) 0.053(3) Uani 1 1 d . . . . .
H02W H 0.127899 0.609891 0.485777 0.064 Uiso 1 1 calc R U . . .
C80 C 0.0345(8) 0.6751(7) 0.4974(6) 0.048(3) Uani 1 1 d . . . . .
H02M H -0.007290 0.643234 0.498217 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0155(8) 0.7392(7) 0.5026(6) 0.048(3) Uani 1 1 d . . . . .
H02K H -0.039131 0.751981 0.505895 0.058 Uiso 1 1 calc R U . . .
C82 C 0.0790(10) 0.7871(8) 0.5031(6) 0.063(4) Uani 1 1 d . . . . .
H02T H 0.066588 0.831550 0.508702 0.076 Uiso 1 1 calc R U . . .
C83 C 0.1584(10) 0.7697(8) 0.4956(6) 0.063(4) Uani 1 1 d . . . . .
H02U H 0.198732 0.802329 0.493419 0.075 Uiso 1 1 calc R U . . .
C84 C 0.1787(8) 0.7041(9) 0.4914(5) 0.056(4) Uani 1 1 d . . . . .
H02L H 0.233900 0.691926 0.489066 0.068 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 129.5(2) . . ?
N2 Zn1 N4 89.5(3) . . ?
N2 Zn1 N6 94.8(3) . . ?
N4 Zn1 S1 114.9(2) . . ?
N6 Zn1 S1 126.2(3) . . ?
N6 Zn1 N4 90.5(3) . . ?
C31 S1 Zn1 86.0(4) . . ?
C32 S2 C31 89.8(7) . . ?
N2 N1 C2 109.4(8) . . ?
N2 N1 B1 120.9(7) . . ?
C2 N1 B1 129.1(8) . . ?
N1 N2 Zn1 113.3(6) . . ?
C4 N2 Zn1 139.6(7) . . ?
C4 N2 N1 107.0(8) . . ?
N4 N3 B1 120.3(8) . . ?
C12 N3 N4 110.6(8) . . ?
C12 N3 B1 129.1(9) . . ?
N3 N4 Zn1 110.8(6) . . ?
C14 N4 Zn1 136.7(7) . . ?
C14 N4 N3 107.0(8) . . ?
N6 N5 C22 109.5(8) . . ?
N6 N5 B1 120.7(8) . . ?
C22 N5 B1 129.8(9) . . ?
N5 N6 Zn1 111.5(6) . . ?
C24 N6 Zn1 135.9(8) . . ?
C24 N6 N5 105.9(8) . . ?
C31 N7 C33 110.8(10) . . ?
H01A C1 H01C 109.5 . . ?
H01A C1 H01D 109.5 . . ?
H01C C1 H01D 109.5 . . ?
C2 C1 H01A 109.5 . . ?
C2 C1 H01C 109.5 . . ?
C2 C1 H01D 109.5 . . ?
N1 C2 C1 122.3(9) . . ?
N1 C2 C3 107.7(9) . . ?
C3 C2 C1 130.0(9) . . ?
C2 C3 H01B 126.9 . . ?
C2 C3 C4 106.2(9) . . ?
C4 C3 H01B 126.9 . . ?
N2 C4 C3 109.7(10) . . ?
N2 C4 C5 120.5(9) . . ?
C3 C4 C5 129.8(9) . . ?
C6 C5 C4 118.6(9) . . ?
C10 C5 C4 123.9(9) . . ?
C10 C5 C6 117.5(10) . . ?
C5 C6 H01L 120.1 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H01L 120.1 . . ?
C6 C7 H01X 119.8 . . ?
C8 C7 C6 120.5(11) . . ?
C8 C7 H01X 119.8 . . ?
C7 C8 H02F 119.5 . . ?
C7 C8 C9 121.1(12) . . ?
C9 C8 H02F 119.5 . . ?
C8 C9 H02I 120.5 . . ?
C10 C9 C8 119.1(12) . . ?
C10 C9 H02I 120.5 . . ?
C5 C10 C9 122.0(11) . . ?
C5 C10 H012 119.0 . . ?
C9 C10 H012 119.0 . . ?
H01I C11 H01J 109.5 . . ?
H01I C11 H01K 109.5 . . ?
H01J C11 H01K 109.5 . . ?
C12 C11 H01I 109.5 . . ?
C12 C11 H01J 109.5 . . ?
C12 C11 H01K 109.5 . . ?
N3 C12 C11 123.4(10) . . ?
C13 C12 N3 107.1(10) . . ?
C13 C12 C11 129.5(10) . . ?
C12 C13 H00O 126.9 . . ?
C12 C13 C14 106.1(9) . . ?
C14 C13 H00O 126.9 . . ?
N4 C14 C13 109.2(9) . . ?
N4 C14 C15 122.9(9) . . ?
C15 C14 C13 127.9(10) . . ?
C16 C15 C14 121.6(10) . . ?
C16 C15 C20 115.8(10) . . ?
C20 C15 C14 122.4(9) . . ?
C15 C16 H02P 118.8 . . ?
C17 C16 C15 122.5(12) . . ?
C17 C16 H02P 118.8 . . ?
C16 C17 H02X 120.0 . . ?
C16 C17 C18 120.0(11) . . ?
C18 C17 H02X 120.0 . . ?
C17 C18 H01Q 120.2 . . ?
C19 C18 C17 119.7(12) . . ?
C19 C18 H01Q 120.2 . . ?
C18 C19 H023 119.9 . . ?
C20 C19 C18 120.2(12) . . ?
C20 C19 H023 119.9 . . ?
C15 C20 H01Y 119.1 . . ?
C19 C20 C15 121.7(10) . . ?
C19 C20 H01Y 119.1 . . ?
H01E C21 H01F 109.5 . . ?
H01E C21 H01G 109.5 . . ?
H01F C21 H01G 109.5 . . ?
C22 C21 H01E 109.5 . . ?
C22 C21 H01F 109.5 . . ?
C22 C21 H01G 109.5 . . ?
N5 C22 C21 121.4(10) . . ?
C23 C22 N5 107.0(10) . . ?
C23 C22 C21 131.6(11) . . ?
C22 C23 H01P 125.9 . . ?
C22 C23 C24 108.2(10) . . ?
C24 C23 H01P 125.9 . . ?
N6 C24 C23 109.4(10) . . ?
N6 C24 C25 121.0(10) . . ?
C23 C24 C25 129.6(11) . . ?
C26 C25 C24 120.4(11) . . ?
C30 C25 C24 122.2(11) . . ?
C30 C25 C26 117.4(12) . . ?
C25 C26 H02N 119.6 . . ?
C27 C26 C25 120.8(12) . . ?
C27 C26 H02N 119.6 . . ?
C26 C27 H02O 119.3 . . ?
C28 C27 C26 121.4(13) . . ?
C28 C27 H02O 119.3 . . ?
C27 C28 H02Y 120.0 . . ?
C27 C28 C29 120.0(14) . . ?
C29 C28 H02Y 120.0 . . ?
C28 C29 H02Q 120.9 . . ?
C28 C29 C30 118.2(14) . . ?
C30 C29 H02Q 120.9 . . ?
C25 C30 C29 122.1(12) . . ?
C25 C30 H02H 118.9 . . ?
C29 C30 H02H 118.9 . . ?
S2 C31 S1 123.7(7) . . ?
N7 C31 S1 121.8(9) . . ?
N7 C31 S2 114.5(10) . . ?
S2 C32 H02S 125.0 . . ?
C33 C32 S2 110.0(11) . . ?
C33 C32 H02S 125.0 . . ?
N7 C33 C34 118.2(10) . . ?
C32 C33 N7 114.9(12) . . ?
C32 C33 C34 126.9(12) . . ?
C35 C34 C33 120.6(11) . . ?
C35 C34 C39 119.0(13) . . ?
C39 C34 C33 120.4(13) . . ?
C34 C35 H01H 120.0 . . ?
C34 C35 C36 120.0(12) . . ?
C36 C35 H01H 120.0 . . ?
C35 C36 H020 119.0 . . ?
C37 C36 C35 122.1(14) . . ?
C37 C36 H020 119.0 . . ?
C36 C37 H02A 121.5 . . ?
C36 C37 C38 116.9(13) . . ?
C38 C37 H02A 121.5 . . ?
C37 C38 H02G 118.8 . . ?
C39 C38 C37 122.5(13) . . ?
C39 C38 H02G 118.8 . . ?
C34 C39 H02V 120.3 . . ?
C38 C39 C34 119.5(14) . . ?
C38 C39 H02V 120.3 . . ?
N1 B1 H1 111.1 . . ?
N3 B1 N1 108.6(8) . . ?
N3 B1 N5 107.3(8) . . ?
N3 B1 H1 111.1 . . ?
N5 B1 N1 107.6(9) . . ?
N5 B1 H1 111.1 . . ?
N9 Zn2 S3 120.2(3) . . ?
N9 Zn2 N13 89.0(3) . . ?
N11 Zn2 S3 121.5(2) . . ?
N11 Zn2 N9 90.5(3) . . ?
N11 Zn2 N13 95.2(3) . . ?
N13 Zn2 S3 130.0(3) . . ?
C70 S3 Zn2 89.5(4) . . ?
C71 S4 C70 89.6(6) . . ?
N9 N8 B2 120.8(8) . . ?
C41 N8 N9 110.6(8) . . ?
C41 N8 B2 128.5(9) . . ?
N8 N9 Zn2 111.1(6) . . ?
C43 N9 Zn2 137.3(7) . . ?
C43 N9 N8 106.8(8) . . ?
N11 N10 B2 118.2(9) . . ?
C51 N10 N11 110.8(9) . . ?
C51 N10 B2 130.8(9) . . ?
N10 N11 Zn2 113.4(6) . . ?
N10 N11 C53 106.3(9) . . ?
C53 N11 Zn2 133.3(7) . . ?
N13 N12 B2 118.7(8) . . ?
C61 N12 N13 108.7(8) . . ?
C61 N12 B2 131.1(9) . . ?
N12 N13 Zn2 114.0(6) . . ?
C63 N13 Zn2 138.6(8) . . ?
C63 N13 N12 107.0(8) . . ?
C70 N14 C72 113.4(9) . . ?
H01M C40 H01N 109.5 . . ?
H01M C40 H01O 109.5 . . ?
H01N C40 H01O 109.5 . . ?
C41 C40 H01M 109.5 . . ?
C41 C40 H01N 109.5 . . ?
C41 C40 H01O 109.5 . . ?
N8 C41 C40 124.1(10) . . ?
N8 C41 C42 106.2(9) . . ?
C42 C41 C40 129.7(10) . . ?
C41 C42 H019 125.8 . . ?
C43 C42 C41 108.5(9) . . ?
C43 C42 H019 125.8 . . ?
N9 C43 C42 107.8(9) . . ?
N9 C43 C44 121.8(9) . . ?
C42 C43 C44 130.4(10) . . ?
C45 C44 C43 118.9(10) . . ?
C49 C44 C43 122.7(10) . . ?
C49 C44 C45 118.4(11) . . ?
C44 C45 H027 120.0 . . ?
C46 C45 C44 120.0(11) . . ?
C46 C45 H027 120.0 . . ?
C45 C46 H024 119.9 . . ?
C47 C46 C45 120.3(12) . . ?
C47 C46 H024 119.9 . . ?
C46 C47 H4 119.6 . . ?
C46 C47 C48 120.8(13) . . ?
C48 C47 H4 119.6 . . ?
C47 C48 H029 120.1 . . ?
C47 C48 C49 119.9(13) . . ?
C49 C48 H029 120.1 . . ?
C44 C49 C48 120.7(12) . . ?
C44 C49 H026 119.7 . . ?
C48 C49 H026 119.7 . . ?
H02B C50 H02C 109.5 . . ?
H02B C50 H02D 109.5 . . ?
H02C C50 H02D 109.5 . . ?
C51 C50 H02B 109.5 . . ?
C51 C50 H02C 109.5 . . ?
C51 C50 H02D 109.5 . . ?
N10 C51 C50 123.2(10) . . ?
N10 C51 C52 107.5(10) . . ?
C52 C51 C50 129.3(10) . . ?
C51 C52 H00V 126.9 . . ?
C53 C52 C51 106.3(10) . . ?
C53 C52 H00V 126.9 . . ?
N11 C53 C52 109.0(10) . . ?
N11 C53 C54 117.2(10) . . ?
C52 C53 C54 133.8(10) . . ?
C55 C54 C53 121.1(10) . . ?
C59 C54 C53 119.5(10) . . ?
C59 C54 C55 119.3(10) . . ?
C54 C55 H01R 119.9 . . ?
C56 C55 C54 120.3(11) . . ?
C56 C55 H01R 119.9 . . ?
C55 C56 H01 119.6 . . ?
C57 C56 C55 120.9(12) . . ?
C57 C56 H01 119.6 . . ?
C56 C57 H01W 120.3 . . ?
C56 C57 C58 119.3(12) . . ?
C58 C57 H01W 120.3 . . ?
C57 C58 H02J 119.7 . . ?
C57 C58 C59 120.5(11) . . ?
C59 C58 H02J 119.7 . . ?
C54 C59 C58 119.6(11) . . ?
C54 C59 H01Z 120.2 . . ?
C58 C59 H01Z 120.2 . . ?
H01S C60 H01T 109.5 . . ?
H01S C60 H01U 109.5 . . ?
H01T C60 H01U 109.5 . . ?
C61 C60 H01S 109.5 . . ?
C61 C60 H01T 109.5 . . ?
C61 C60 H01U 109.5 . . ?
N12 C61 C60 121.0(10) . . ?
C62 C61 N12 109.0(10) . . ?
C62 C61 C60 130.0(10) . . ?
C61 C62 H00U 126.6 . . ?
C61 C62 C63 106.8(10) . . ?
C63 C62 H00U 126.6 . . ?
N13 C63 C62 108.5(10) . . ?
N13 C63 C64 120.3(9) . . ?
C62 C63 C64 131.2(10) . . ?
C65 C64 C63 120.7(10) . . ?
C65 C64 C69 121.5(12) . . ?
C69 C64 C63 117.7(12) . . ?
C64 C65 H00X 120.0 . . ?
C64 C65 C66 120.0(12) . . ?
C66 C65 H00X 120.0 . . ?
C65 C66 H021 120.0 . . ?
C67 C66 C65 120.0(14) . . ?
C67 C66 H021 120.0 . . ?
C66 C67 H02R 120.1 . . ?
C66 C67 C68 119.8(12) . . ?
C68 C67 H02R 120.1 . . ?
C67 C68 H3 119.9 . . ?
C67 C68 C69 120.3(13) . . ?
C69 C68 H3 119.9 . . ?
C64 C69 C68 118.3(14) . . ?
C64 C69 H2 120.9 . . ?
C68 C69 H2 120.9 . . ?
S3 C70 S4 122.0(7) . . ?
N14 C70 S3 125.3(8) . . ?
N14 C70 S4 112.7(8) . . ?
S4 C71 H022 124.5 . . ?
C72 C71 S4 111.0(9) . . ?
C72 C71 H022 124.5 . . ?
N14 C72 C73 118.8(10) . . ?
C71 C72 N14 113.2(10) . . ?
C71 C72 C73 128.0(10) . . ?
C74 C73 C72 121.1(10) . . ?
C74 C73 C78 119.2(11) . . ?
C78 C73 C72 119.5(10) . . ?
C73 C74 H015 119.2 . . ?
C73 C74 C75 121.6(11) . . ?
C75 C74 H015 119.2 . . ?
C74 C75 H017 120.1 . . ?
C76 C75 C74 119.8(12) . . ?
C76 C75 H017 120.1 . . ?
C75 C76 H01V 120.7 . . ?
C77 C76 C75 118.7(12) . . ?
C77 C76 H01V 120.7 . . ?
C76 C77 H02E 119.2 . . ?
C76 C77 C78 121.6(11) . . ?
C78 C77 H02E 119.2 . . ?
C73 C78 H025 120.5 . . ?
C77 C78 C73 119.1(11) . . ?
C77 C78 H025 120.5 . . ?
N8 B2 N12 110.1(9) . . ?
N8 B2 H2A 110.2 . . ?
N10 B2 N8 108.7(8) . . ?
N10 B2 N12 107.5(8) . . ?
N10 B2 H2A 110.2 . . ?
N12 B2 H2A 110.2 . . ?
C80 C79 H02W 121.1 . . ?
C80 C79 C84 117.8(14) . . ?
C84 C79 H02W 121.1 . . ?
C79 C80 H02M 119.2 . . ?
C81 C80 C79 121.6(13) . . ?
C81 C80 H02M 119.2 . . ?
C80 C81 H02K 120.4 . . ?
C80 C81 C82 119.3(14) . . ?
C82 C81 H02K 120.4 . . ?
C81 C82 H02T 119.4 . . ?
C83 C82 C81 121.2(16) . . ?
C83 C82 H02T 119.4 . . ?
C82 C83 H02U 120.1 . . ?
C82 C83 C84 119.8(14) . . ?
C84 C83 H02U 120.1 . . ?
C79 C84 H02L 120.0 . . ?
C83 C84 C79 120.1(13) . . ?
C83 C84 H02L 120.0 . . ?
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 2.275(3) . ?
Zn1 N2 2.036(7) . ?
Zn1 N4 2.121(8) . ?
Zn1 N6 2.056(8) . ?
S1 C31 1.741(14) . ?
S2 C31 1.722(12) . ?
S2 C32 1.720(17) . ?
N1 N2 1.360(11) . ?
N1 C2 1.363(12) . ?
N1 B1 1.574(13) . ?
N2 C4 1.346(13) . ?
N3 C12 1.365(13) . ?
N3 B1 1.549(14) . ?
N4 N3 1.371(12) . ?
N4 C14 1.318(13) . ?
N5 C22 1.377(14) . ?
N5 B1 1.554(15) . ?
N6 N5 1.372(12) . ?
N6 C24 1.362(14) . ?
N7 C31 1.319(16) . ?
N7 C33 1.384(15) . ?
C1 H01A 0.9600 . ?
C1 H01C 0.9600 . ?
C1 H01D 0.9600 . ?
C2 C1 1.496(15) . ?
C2 C3 1.375(15) . ?
C3 H01B 0.9300 . ?
C4 C3 1.384(15) . ?
C5 C4 1.465(15) . ?
C5 C6 1.423(15) . ?
C5 C10 1.380(15) . ?
C6 H01L 0.9300 . ?
C6 C7 1.418(17) . ?
C7 H01X 0.9300 . ?
C7 C8 1.334(18) . ?
C8 H02F 0.9300 . ?
C8 C9 1.402(18) . ?
C9 H02I 0.9300 . ?
C10 C9 1.391(16) . ?
C10 H012 0.9300 . ?
C11 H01I 0.9600 . ?
C11 H01J 0.9600 . ?
C11 H01K 0.9600 . ?
C12 C11 1.490(16) . ?
C12 C13 1.359(16) . ?
C13 H00O 0.9300 . ?
C13 C14 1.438(14) . ?
C14 C15 1.433(14) . ?
C15 C16 1.396(14) . ?
C15 C20 1.412(16) . ?
C16 H02P 0.9300 . ?
C16 C17 1.364(17) . ?
C17 H02X 0.9300 . ?
C18 C17 1.381(18) . ?
C18 H01Q 0.9300 . ?
C18 C19 1.374(16) . ?
C19 H023 0.9300 . ?
C20 C19 1.370(16) . ?
C20 H01Y 0.9300 . ?
C21 H01E 0.9600 . ?
C21 H01F 0.9600 . ?
C21 H01G 0.9600 . ?
C22 C21 1.490(16) . ?
C22 C23 1.352(16) . ?
C23 H01P 0.9300 . ?
C24 C23 1.369(16) . ?
C24 C25 1.472(17) . ?
C25 C26 1.390(17) . ?
C25 C30 1.377(17) . ?
C26 H02N 0.9300 . ?
C26 C27 1.371(19) . ?
C27 H02O 0.9300 . ?
C27 C28 1.35(2) . ?
C28 H02Y 0.9300 . ?
C29 C28 1.39(2) . ?
C29 H02Q 0.9300 . ?
C30 C29 1.396(17) . ?
C30 H02H 0.9300 . ?
C32 H02S 0.9300 . ?
C33 C32 1.370(18) . ?
C33 C34 1.493(18) . ?
C34 C39 1.404(18) . ?
C35 C34 1.347(18) . ?
C35 H01H 0.9300 . ?
C35 C36 1.420(17) . ?
C36 H020 0.9300 . ?
C36 C37 1.351(19) . ?
C37 H02A 0.9300 . ?
C37 C38 1.39(2) . ?
C38 H02G 0.9300 . ?
C38 C39 1.38(2) . ?
C39 H02V 0.9300 . ?
B1 H1 0.9800 . ?
Zn2 S3 2.267(3) . ?
Zn2 N9 2.064(8) . ?
Zn2 N11 2.032(8) . ?
Zn2 N13 2.065(8) . ?
S3 C70 1.723(11) . ?
S4 C70 1.767(11) . ?
S4 C71 1.709(13) . ?
N8 C41 1.346(13) . ?
N8 B2 1.547(15) . ?
N9 N8 1.374(12) . ?
N9 C43 1.371(13) . ?
N10 C51 1.339(14) . ?
N10 B2 1.532(15) . ?
N11 N10 1.374(12) . ?
N11 C53 1.376(13) . ?
N12 C61 1.341(13) . ?
N12 B2 1.578(13) . ?
N13 N12 1.377(12) . ?
N13 C63 1.332(13) . ?
N14 C70 1.296(15) . ?
N14 C72 1.388(14) . ?
C40 H01M 0.9600 . ?
C40 H01N 0.9600 . ?
C40 H01O 0.9600 . ?
C41 C40 1.455(15) . ?
C41 C42 1.393(15) . ?
C42 H019 0.9300 . ?
C43 C42 1.374(15) . ?
C43 C44 1.463(15) . ?
C44 C45 1.418(15) . ?
C44 C49 1.382(15) . ?
C45 H027 0.9300 . ?
C46 C45 1.400(17) . ?
C46 H024 0.9300 . ?
C47 C46 1.36(2) . ?
C47 H4 0.9300 . ?
C47 C48 1.38(2) . ?
C48 H029 0.9300 . ?
C49 C48 1.401(18) . ?
C49 H026 0.9300 . ?
C50 H02B 0.9600 . ?
C50 H02C 0.9600 . ?
C50 H02D 0.9600 . ?
C51 C50 1.514(16) . ?
C52 C51 1.407(15) . ?
C52 H00V 0.9300 . ?
C52 C53 1.392(16) . ?
C54 C53 1.483(15) . ?
C54 C55 1.389(16) . ?
C54 C59 1.382(15) . ?
C55 H01R 0.9300 . ?
C55 C56 1.386(17) . ?
C56 H01 0.9300 . ?
C57 C56 1.359(17) . ?
C57 H01W 0.9300 . ?
C57 C58 1.390(17) . ?
C58 H02J 0.9300 . ?
C59 C58 1.394(16) . ?
C59 H01Z 0.9300 . ?
C60 H01S 0.9600 . ?
C60 H01T 0.9600 . ?
C60 H01U 0.9600 . ?
C61 C60 1.516(16) . ?
C61 C62 1.336(16) . ?
C62 H00U 0.9300 . ?
C62 C63 1.401(16) . ?
C64 C63 1.503(17) . ?
C64 C65 1.349(18) . ?
C64 C69 1.401(16) . ?
C65 H00X 0.9300 . ?
C65 C66 1.398(17) . ?
C66 H021 0.9300 . ?
C66 C67 1.38(2) . ?
C67 H02R 0.9300 . ?
C68 C67 1.39(2) . ?
C68 H3 0.9300 . ?
C69 C68 1.401(18) . ?
C69 H2 0.9300 . ?
C71 H022 0.9300 . ?
C72 C71 1.385(16) . ?
C72 C73 1.477(16) . ?
C73 C74 1.370(16) . ?
C73 C78 1.405(16) . ?
C74 H015 0.9300 . ?
C74 C75 1.399(17) . ?
C75 H017 0.9300 . ?
C75 C76 1.394(18) . ?
C76 H01V 0.9300 . ?
C76 C77 1.386(18) . ?
C77 H02E 0.9300 . ?
C78 C77 1.400(18) . ?
C78 H025 0.9300 . ?
B2 H2A 0.9800 . ?
C79 H02W 0.9300 . ?
C80 C79 1.402(18) . ?
C80 H02M 0.9300 . ?
C81 C80 1.337(19) . ?
C81 H02K 0.9300 . ?
C81 C82 1.401(19) . ?
C82 H02T 0.9300 . ?
C82 C83 1.36(2) . ?
C83 H02U 0.9300 . ?
C84 C79 1.42(2) . ?
C84 C83 1.37(2) . ?
C84 H02L 0.9300 . ?
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 S2 170.9(7) . . . . ?
Zn1 S1 C31 N7 -7.2(9) . . . . ?
Zn1 N2 C4 C3 174.9(8) . . . . ?
Zn1 N2 C4 C5 -3.3(16) . . . . ?
Zn1 N4 N3 C12 -157.8(6) . . . . ?
Zn1 N4 N3 B1 22.0(10) . . . . ?
Zn1 N4 C14 C13 149.4(8) . . . . ?
Zn1 N4 C14 C15 -29.6(15) . . . . ?
Zn1 N6 N5 C22 -156.4(7) . . . . ?
Zn1 N6 N5 B1 22.5(10) . . . . ?
Zn1 N6 C24 C23 148.2(9) . . . . ?
Zn1 N6 C24 C25 -34.6(14) . . . . ?
N1 N2 C4 C3 -0.4(11) . . . . ?
N1 N2 C4 C5 -178.5(9) . . . . ?
N1 C2 C3 C4 1.5(12) . . . . ?
N2 N1 C2 C1 175.4(9) . . . . ?
N2 N1 C2 C3 -1.8(12) . . . . ?
N2 N1 B1 N3 -67.3(11) . . . . ?
N2 N1 B1 N5 48.5(11) . . . . ?
N2 C4 C3 C2 -0.7(12) . . . . ?
N3 N4 C14 C13 -0.7(11) . . . . ?
N3 N4 C14 C15 -179.7(8) . . . . ?
N3 C12 C13 C14 -0.1(11) . . . . ?
N4 N3 C12 C11 178.5(9) . . . . ?
N4 N3 C12 C13 -0.4(11) . . . . ?
N4 N3 B1 N1 42.5(12) . . . . ?
N4 N3 B1 N5 -73.5(11) . . . . ?
N4 C14 C15 C16 146.0(10) . . . . ?
N4 C14 C15 C20 -29.0(15) . . . . ?
N5 N6 C24 C23 0.7(11) . . . . ?
N5 N6 C24 C25 177.9(8) . . . . ?
N5 C22 C23 C24 0.9(13) . . . . ?
N6 N5 C22 C21 179.2(10) . . . . ?
N6 N5 C22 C23 -0.4(12) . . . . ?
N6 N5 B1 N1 -72.2(10) . . . . ?
N6 N5 B1 N3 44.6(11) . . . . ?
N6 C24 C23 C22 -1.0(12) . . . . ?
N6 C24 C25 C26 153.0(10) . . . . ?
N6 C24 C25 C30 -29.3(15) . . . . ?
N7 C33 C32 S2 0.4(13) . . . . ?
N7 C33 C34 C35 -0.1(16) . . . . ?
N7 C33 C34 C39 -177.3(10) . . . . ?
C1 C2 C3 C4 -175.3(11) . . . . ?
C2 N1 N2 Zn1 -175.3(6) . . . . ?
C2 N1 N2 C4 1.3(11) . . . . ?
C2 N1 B1 N3 123.0(10) . . . . ?
C2 N1 B1 N5 -121.2(11) . . . . ?
C4 C5 C6 C7 -178.9(10) . . . . ?
C4 C5 C10 C9 178.0(10) . . . . ?
C5 C4 C3 C2 177.2(10) . . . . ?
C5 C6 C7 C8 0.4(18) . . . . ?
C5 C10 C9 C8 1.3(18) . . . . ?
C6 C5 C4 N2 -129.4(10) . . . . ?
C6 C5 C4 C3 52.9(16) . . . . ?
C6 C5 C10 C9 -1.0(16) . . . . ?
C6 C7 C8 C9 -0.1(19) . . . . ?
C7 C8 C9 C10 -0.8(19) . . . . ?
C10 C5 C4 N2 51.7(14) . . . . ?
C10 C5 C4 C3 -126.1(12) . . . . ?
C10 C5 C6 C7 0.1(15) . . . . ?
C11 C12 C13 C14 -178.9(10) . . . . ?
C12 N3 B1 N1 -137.7(10) . . . . ?
C12 N3 B1 N5 106.3(11) . . . . ?
C12 C13 C14 N4 0.5(12) . . . . ?
C12 C13 C14 C15 179.4(10) . . . . ?
C13 C14 C15 C16 -32.7(16) . . . . ?
C13 C14 C15 C20 152.2(11) . . . . ?
C14 N4 N3 C12 0.7(11) . . . . ?
C14 N4 N3 B1 -179.5(8) . . . . ?
C14 C15 C16 C17 -176.3(11) . . . . ?
C14 C15 C20 C19 175.7(11) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C15 C20 C19 C18 -1.2(19) . . . . ?
C16 C15 C20 C19 0.4(16) . . . . ?
C17 C18 C19 C20 2.6(19) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C20 C15 C16 C17 -0.9(17) . . . . ?
C21 C22 C23 C24 -178.8(12) . . . . ?
C22 N5 B1 N1 106.6(11) . . . . ?
C22 N5 B1 N3 -136.7(10) . . . . ?
C23 C24 C25 C26 -30.4(17) . . . . ?
C23 C24 C25 C30 147.3(12) . . . . ?
C24 N6 N5 C22 -0.1(10) . . . . ?
C24 N6 N5 B1 178.8(8) . . . . ?
C24 C25 C26 C27 178.9(11) . . . . ?
C24 C25 C30 C29 178.9(11) . . . . ?
C25 C24 C23 C22 -177.9(10) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C25 C30 C29 C28 3(2) . . . . ?
C26 C25 C30 C29 -3.3(18) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C30 C25 C26 C27 1.1(18) . . . . ?
C30 C29 C28 C27 -1(2) . . . . ?
C31 S2 C32 C33 0.2(10) . . . . ?
C31 N7 C33 C32 -1.1(14) . . . . ?
C31 N7 C33 C34 179.3(9) . . . . ?
C32 S2 C31 S1 -179.1(8) . . . . ?
C32 S2 C31 N7 -0.9(10) . . . . ?
C32 C33 C34 C35 -179.7(12) . . . . ?
C32 C33 C34 C39 3.1(18) . . . . ?
C33 N7 C31 S1 179.5(8) . . . . ?
C33 N7 C31 S2 1.2(12) . . . . ?
C33 C34 C39 C38 177.4(11) . . . . ?
C34 C33 C32 S2 -180.0(9) . . . . ?
C34 C35 C36 C37 2.6(18) . . . . ?
C35 C34 C39 C38 0.2(18) . . . . ?
C35 C36 C37 C38 -1.9(18) . . . . ?
C36 C35 C34 C33 -178.9(10) . . . . ?
C36 C35 C34 C39 -1.6(17) . . . . ?
C36 C37 C38 C39 0.4(19) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
B1 N1 N2 Zn1 13.2(11) . . . . ?
B1 N1 N2 C4 -170.2(9) . . . . ?
B1 N1 C2 C1 -14.0(16) . . . . ?
B1 N1 C2 C3 168.8(10) . . . . ?
B1 N3 C12 C11 -1.2(16) . . . . ?
B1 N3 C12 C13 179.9(10) . . . . ?
B1 N5 C22 C21 0.4(17) . . . . ?
B1 N5 C22 C23 -179.3(10) . . . . ?
Zn2 S3 C70 S4 -172.3(6) . . . . ?
Zn2 S3 C70 N14 7.2(9) . . . . ?
Zn2 N9 N8 C41 158.6(7) . . . . ?
Zn2 N9 N8 B2 -19.8(11) . . . . ?
Zn2 N9 C43 C42 -149.6(9) . . . . ?
Zn2 N9 C43 C44 29.6(16) . . . . ?
Zn2 N11 N10 C51 152.1(6) . . . . ?
Zn2 N11 N10 B2 -23.6(10) . . . . ?
Zn2 N11 C53 C52 -145.5(8) . . . . ?
Zn2 N11 C53 C54 35.7(13) . . . . ?
Zn2 N13 N12 C61 -173.1(7) . . . . ?
Zn2 N13 N12 B2 -5.0(11) . . . . ?
Zn2 N13 C63 C62 170.8(9) . . . . ?
Zn2 N13 C63 C64 -6.6(17) . . . . ?
N8 N9 C43 C42 2.3(11) . . . . ?
N8 N9 C43 C44 -178.4(9) . . . . ?
N8 C41 C42 C43 1.6(12) . . . . ?
N9 N8 C41 C40 -177.7(10) . . . . ?
N9 N8 C41 C42 -0.1(12) . . . . ?
N9 N8 B2 N10 71.8(11) . . . . ?
N9 N8 B2 N12 -45.6(12) . . . . ?
N9 C43 C42 C41 -2.4(12) . . . . ?
N9 C43 C44 C45 -157.7(10) . . . . ?
N9 C43 C44 C49 24.0(15) . . . . ?
N10 N11 C53 C52 2.1(10) . . . . ?
N10 N11 C53 C54 -176.6(8) . . . . ?
N11 N10 C51 C50 -177.2(9) . . . . ?
N11 N10 C51 C52 2.3(11) . . . . ?
N11 N10 B2 N8 -42.9(11) . . . . ?
N11 N10 B2 N12 76.2(11) . . . . ?
N12 N13 C63 C62 -0.5(12) . . . . ?
N12 N13 C63 C64 -178.0(9) . . . . ?
N12 C61 C62 C63 0.1(13) . . . . ?
N13 N12 C61 C60 178.9(10) . . . . ?
N13 N12 C61 C62 -0.5(12) . . . . ?
N13 N12 B2 N8 61.4(12) . . . . ?
N13 N12 B2 N10 -56.8(12) . . . . ?
N14 C72 C71 S4 -2.0(11) . . . . ?
N14 C72 C73 C74 -2.3(14) . . . . ?
N14 C72 C73 C78 172.6(9) . . . . ?
C40 C41 C42 C43 179.0(11) . . . . ?
C41 N8 B2 N10 -106.3(12) . . . . ?
C41 N8 B2 N12 136.3(10) . . . . ?
C42 C43 C44 C45 21.4(17) . . . . ?
C42 C43 C44 C49 -157.0(11) . . . . ?
C43 N9 N8 C41 -1.4(11) . . . . ?
C43 N9 N8 B2 -179.8(9) . . . . ?
C43 C44 C45 C46 -179.4(10) . . . . ?
C43 C44 C49 C48 179.0(11) . . . . ?
C44 C43 C42 C41 178.4(10) . . . . ?
C44 C49 C48 C47 -0.5(19) . . . . ?
C45 C44 C49 C48 0.6(16) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C46 C45 C44 1.2(19) . . . . ?
C48 C47 C46 C45 -1(2) . . . . ?
C49 C44 C45 C46 -1.0(16) . . . . ?
C51 N10 B2 N8 142.3(10) . . . . ?
C51 N10 B2 N12 -98.5(12) . . . . ?
C51 C52 C53 N11 -0.8(11) . . . . ?
C51 C52 C53 C54 177.7(10) . . . . ?
C53 N11 N10 C51 -2.8(10) . . . . ?
C53 N11 N10 B2 -178.5(8) . . . . ?
C53 C52 C51 N10 -0.9(11) . . . . ?
C53 C52 C51 C50 178.6(10) . . . . ?
C53 C54 C55 C56 178.7(10) . . . . ?
C53 C54 C59 C58 -179.1(10) . . . . ?
C54 C55 C56 C57 -0.1(17) . . . . ?
C54 C59 C58 C57 0.9(17) . . . . ?
C55 C54 C53 N11 41.1(14) . . . . ?
C55 C54 C53 C52 -137.3(12) . . . . ?
C55 C54 C59 C58 -2.8(16) . . . . ?
C56 C57 C58 C59 1.4(18) . . . . ?
C58 C57 C56 C55 -1.8(18) . . . . ?
C59 C54 C53 N11 -142.6(10) . . . . ?
C59 C54 C53 C52 39.0(17) . . . . ?
C59 C54 C55 C56 2.4(16) . . . . ?
C60 C61 C62 C63 -179.1(11) . . . . ?
C61 N12 B2 N8 -133.7(11) . . . . ?
C61 N12 B2 N10 108.1(12) . . . . ?
C61 C62 C63 N13 0.3(13) . . . . ?
C61 C62 C63 C64 177.3(11) . . . . ?
C63 N13 N12 C61 0.6(11) . . . . ?
C63 N13 N12 B2 168.7(9) . . . . ?
C63 C64 C65 C66 174.2(9) . . . . ?
C63 C64 C69 C68 -174.7(10) . . . . ?
C64 C65 C66 C67 1.9(17) . . . . ?
C64 C69 C68 C67 -1.0(18) . . . . ?
C65 C64 C63 N13 -43.3(15) . . . . ?
C65 C64 C63 C62 139.9(12) . . . . ?
C65 C64 C69 C68 3.4(16) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C69 C64 C63 N13 134.8(11) . . . . ?
C69 C64 C63 C62 -42.0(17) . . . . ?
C69 C64 C65 C66 -3.9(16) . . . . ?
C69 C68 C67 C66 -1(2) . . . . ?
C70 S4 C71 C72 0.8(8) . . . . ?
C70 N14 C72 C71 2.6(13) . . . . ?
C70 N14 C72 C73 -179.9(9) . . . . ?
C71 S4 C70 S3 -179.8(7) . . . . ?
C71 S4 C70 N14 0.7(8) . . . . ?
C71 C72 C73 C74 174.8(10) . . . . ?
C71 C72 C73 C78 -10.3(16) . . . . ?
C72 N14 C70 S3 178.5(7) . . . . ?
C72 N14 C70 S4 -2.0(11) . . . . ?
C72 C73 C74 C75 177.8(10) . . . . ?
C72 C73 C78 C77 -177.4(10) . . . . ?
C73 C72 C71 S4 -179.2(8) . . . . ?
C73 C74 C75 C76 -1.4(17) . . . . ?
C73 C78 C77 C76 0.5(17) . . . . ?
C74 C73 C78 C77 -2.5(15) . . . . ?
C74 C75 C76 C77 -0.6(17) . . . . ?
C75 C76 C77 C78 1.1(18) . . . . ?
C78 C73 C74 C75 3.0(15) . . . . ?
B2 N8 C41 C40 0.5(17) . . . . ?
B2 N8 C41 C42 178.1(10) . . . . ?
B2 N10 C51 C50 -2.2(16) . . . . ?
B2 N10 C51 C52 177.3(9) . . . . ?
B2 N12 C61 C60 12.8(17) . . . . ?
B2 N12 C61 C62 -166.5(11) . . . . ?
C79 C84 C83 C82 5(2) . . . . ?
C80 C81 C82 C83 3(2) . . . . ?
C81 C80 C79 C84 2.1(19) . . . . ?
C81 C82 C83 C84 -5(2) . . . . ?
C82 C81 C80 C79 -2(2) . . . . ?
C83 C84 C79 C80 -3.4(19) . . . . ?
