#------------------------------------------------------------------------------
#$Date: 2022-01-22 01:07:58 +0200 (Sat, 22 Jan 2022) $
#$Revision: 272194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566102.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_1566102
loop_
_publ_author_name
'Jackl, Moritz K.'
'Seo, Hyeonglim'
'Karges, Johannes'
'Kalaj, Mark'
'Cohen, Seth M.'
_publ_section_title
;
 Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme
 Inhibition
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06011B
_journal_year                    2022
_chemical_formula_moiety         'C43 H36 B N7 O S Zn'
_chemical_formula_sum            'C43 H36 B N7 O S Zn'
_chemical_formula_weight         775.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc292qch
_audit_creation_date             2021-06-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-22 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4658(6)
_cell_length_b                   22.9868(10)
_cell_length_c                   23.1548(9)
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.47
_cell_volume                     8764.0(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.1453
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            208770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.424
_diffrn_reflns_theta_min         2.326
_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    0.647
_exptl_absorpt_correction_T_max  0.7368
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+8.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6065
_reflns_number_total             8053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06011b4.cif
_cod_data_source_block           tps6_ortho_sq
_cod_database_code               1566102
_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   0.938
_shelx_estimated_absorpt_t_min   0.938
_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:
 C00G(H00G), C00H(H00H), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01G), C01C(H01H), C01D(H01I), C01E(H01J),
 C01G(H01N), C01I(H01O)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01F(H01K,H01L,H01M)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.47413(2) 0.68426(2) 0.51387(2) 0.02303(9) Uani 1 1 d . . . . .
S1 S 0.20425(4) 0.74201(3) 0.52798(3) 0.03177(16) Uani 1 1 d . . . . .
O1 O 0.47927(10) 0.72751(8) 0.58382(8) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.35147(12) 0.71487(9) 0.50076(9) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.60153(12) 0.64100(9) 0.52686(8) 0.0235(4) Uani 1 1 d . . . . .
N3 N 0.62601(12) 0.61810(9) 0.47462(9) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.51808(12) 0.71597(9) 0.43719(9) 0.0241(4) Uani 1 1 d . . . . .
N5 N 0.54478(12) 0.67286(9) 0.40088(9) 0.0250(5) Uani 1 1 d . . . . .
N6 N 0.44288(12) 0.60287(9) 0.48922(9) 0.0241(4) Uani 1 1 d . . . . .
N7 N 0.48864(12) 0.58015(9) 0.44543(9) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.28262(16) 0.77711(12) 0.64039(12) 0.0325(6) Uani 1 1 d . . . . .
H00Z H 0.228186 0.780090 0.630080 0.039 Uiso 1 1 calc R U . . .
C2 C 0.30565(17) 0.79483(13) 0.69438(12) 0.0369(7) Uani 1 1 d . . . . .
H018 H 0.267417 0.809347 0.720195 0.044 Uiso 1 1 calc R U . . .
C3 C 0.38711(17) 0.79086(13) 0.71016(12) 0.0360(6) Uani 1 1 d . . . . .
H00Y H 0.403621 0.803028 0.746623 0.043 Uiso 1 1 calc R U . . .
C4 C 0.44307(16) 0.76896(12) 0.67186(11) 0.0308(6) Uani 1 1 d . . . . .
H00W H 0.497275 0.767066 0.682994 0.037 Uiso 1 1 calc R U . . .
C5 C 0.42128(15) 0.74923(11) 0.61628(11) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.33810(15) 0.75448(11) 0.59970(11) 0.0262(5) Uani 1 1 d . . . . .
C7 C 0.30784(15) 0.73643(11) 0.54339(11) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.30348(15) 0.70113(11) 0.45290(11) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.33045(16) 0.67619(12) 0.40126(11) 0.0305(6) Uani 1 1 d . . . . .
H00Q H 0.385144 0.667662 0.395905 0.037 Uiso 1 1 calc R U . . .
C10 C 0.27458(17) 0.66443(14) 0.35836(12) 0.0383(7) Uani 1 1 d . . . . .
H017 H 0.291751 0.647387 0.324037 0.046 Uiso 1 1 calc R U . . .
C11 C 0.19269(17) 0.67784(15) 0.36595(13) 0.0427(8) Uani 1 1 d . . . . .
H01J H 0.156070 0.669639 0.336474 0.051 Uiso 1 1 calc R U . . .
C12 C 0.16489(16) 0.70298(14) 0.41623(12) 0.0396(7) Uani 1 1 d . . . . .
H012 H 0.110422 0.712678 0.420717 0.048 Uiso 1 1 calc R U . . .
C13 C 0.22082(15) 0.71342(12) 0.46009(11) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.59706(16) 0.65302(12) 0.65587(11) 0.0298(6) Uani 1 1 d . . . . .
H00G H 0.548077 0.642025 0.639112 0.036 Uiso 1 1 calc R U . . .
C15 C 0.60015(18) 0.66677(13) 0.71416(12) 0.0360(6) Uani 1 1 d . . . . .
H010 H 0.553111 0.664689 0.736300 0.043 Uiso 1 1 calc R U . . .
C16 C 0.67227(19) 0.68351(14) 0.73970(13) 0.0426(7) Uani 1 1 d . . . . .
H01G H 0.673801 0.692990 0.778735 0.051 Uiso 1 1 calc R U . . .
C17 C 0.74192(19) 0.68603(15) 0.70682(13) 0.0464(8) Uani 1 1 d . . . . .
H01N H 0.790654 0.697274 0.723777 0.056 Uiso 1 1 calc R U . . .
C18 C 0.73987(17) 0.67192(14) 0.64868(12) 0.0392(7) Uani 1 1 d . . . . .
H013 H 0.787372 0.673318 0.626996 0.047 Uiso 1 1 calc R U . . .
C19 C 0.66724(15) 0.65567(11) 0.62245(11) 0.0272(6) Uani 1 1 d . . . . .
C20 C 0.66794(14) 0.63899(11) 0.56104(11) 0.0252(5) Uani 1 1 d . . . . .
C21 C 0.73379(15) 0.61644(12) 0.53045(11) 0.0287(6) Uani 1 1 d . . . . .
H00H H 0.786354 0.611152 0.544184 0.034 Uiso 1 1 calc R U . . .
C22 C 0.70585(14) 0.60362(11) 0.47626(11) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.74981(16) 0.57786(12) 0.42573(11) 0.0322(6) Uani 1 1 d . . . . .
H01A H 0.749897 0.605166 0.394360 0.048 Uiso 1 1 calc R U . . .
H01B H 0.722972 0.542770 0.413859 0.048 Uiso 1 1 calc R U . . .
H01C H 0.804748 0.569142 0.436591 0.048 Uiso 1 1 calc R U . . .
C24 C 0.48577(17) 0.83273(13) 0.48727(13) 0.0355(6) Uani 1 1 d . . . . .
H00X H 0.500330 0.803292 0.512804 0.043 Uiso 1 1 calc R U . . .
C25 C 0.46620(17) 0.88745(13) 0.50879(15) 0.0416(7) Uani 1 1 d . . . . .
H01H H 0.466993 0.894151 0.548399 0.050 Uiso 1 1 calc R U . . .
C26 C 0.44545(17) 0.93214(13) 0.47109(16) 0.0432(8) Uani 1 1 d . . . . .
H01O H 0.433211 0.969037 0.485093 0.052 Uiso 1 1 calc R U . . .
C27 C 0.44331(17) 0.92094(13) 0.41293(16) 0.0452(8) Uani 1 1 d . . . . .
H014 H 0.429118 0.950537 0.387476 0.054 Uiso 1 1 calc R U . . .
C28 C 0.46189(16) 0.86643(12) 0.39149(14) 0.0373(7) Uani 1 1 d . . . . .
H019 H 0.459664 0.859704 0.351913 0.045 Uiso 1 1 calc R U . . .
C29 C 0.48403(15) 0.82123(12) 0.42887(12) 0.0304(6) Uani 1 1 d . . . . .
C30 C 0.50816(15) 0.76439(12) 0.40485(11) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.52833(15) 0.75161(13) 0.34772(12) 0.0331(6) Uani 1 1 d . . . . .
H00T H 0.526647 0.777120 0.316567 0.040 Uiso 1 1 calc R U . . .
C32 C 0.55126(15) 0.69389(12) 0.34628(11) 0.0297(6) Uani 1 1 d . . . . .
C33 C 0.57893(18) 0.65798(14) 0.29654(12) 0.0396(7) Uani 1 1 d . . . . .
H01D H 0.539759 0.627988 0.289002 0.059 Uiso 1 1 calc R U . . .
H01E H 0.630395 0.640573 0.305541 0.059 Uiso 1 1 calc R U . . .
H01F H 0.584476 0.682201 0.263000 0.059 Uiso 1 1 calc R U . . .
C34 C 0.33235(16) 0.60261(12) 0.59305(11) 0.0308(6) Uani 1 1 d . . . . .
H00R H 0.385961 0.610799 0.602735 0.037 Uiso 1 1 calc R U . . .
C35 C 0.27140(17) 0.61288(13) 0.63295(13) 0.0378(7) Uani 1 1 d . . . . .
H015 H 0.283998 0.627691 0.669233 0.045 Uiso 1 1 calc R U . . .
C36 C 0.19131(17) 0.60089(13) 0.61839(14) 0.0416(7) Uani 1 1 d . . . . .
H016 H 0.150228 0.607392 0.645192 0.050 Uiso 1 1 calc R U . . .
C37 C 0.17242(17) 0.57952(13) 0.56471(14) 0.0411(7) Uani 1 1 d . . . . .
H01I H 0.118538 0.572222 0.555090 0.049 Uiso 1 1 calc R U . . .
C38 C 0.23352(16) 0.56872(12) 0.52462(13) 0.0345(6) Uani 1 1 d . . . . .
H00S H 0.220446 0.553840 0.488441 0.041 Uiso 1 1 calc R U . . .
C39 C 0.31457(15) 0.58021(11) 0.53863(12) 0.0280(6) Uani 1 1 d . . . . .
C40 C 0.37834(15) 0.56778(11) 0.49576(11) 0.0267(6) Uani 1 1 d . . . . .
C41 C 0.38364(16) 0.52198(11) 0.45659(12) 0.0316(6) Uani 1 1 d . . . . .
H00U H 0.347124 0.491424 0.452307 0.038 Uiso 1 1 calc R U . . .
C42 C 0.45341(16) 0.53096(11) 0.42564(11) 0.0290(6) Uani 1 1 d . . . . .
C43 C 0.48958(19) 0.49484(13) 0.37849(13) 0.0408(7) Uani 1 1 d . . . . .
H01K H 0.491935 0.517266 0.343553 0.061 Uiso 1 1 calc R U . . .
H01L H 0.456592 0.460969 0.372339 0.061 Uiso 1 1 calc R U . . .
H01M H 0.543424 0.483110 0.389307 0.061 Uiso 1 1 calc R U . . .
B1 B 0.56616(17) 0.61120(13) 0.42443(12) 0.0261(6) Uani 1 1 d . . . . .
H1 H 0.591540 0.588210 0.393694 0.031 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'
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 N1 89.49(8) . . ?
O1 Zn1 N2 94.17(7) . . ?
O1 Zn1 N4 122.39(8) . . ?
O1 Zn1 N6 137.30(8) . . ?
N1 Zn1 N2 173.85(8) . . ?
N4 Zn1 N1 95.31(8) . . ?
N4 Zn1 N2 86.91(7) . . ?
N6 Zn1 N1 91.36(8) . . ?
N6 Zn1 N2 82.60(8) . . ?
N6 Zn1 N4 100.03(8) . . ?
C13 S1 C7 90.21(12) . . ?
C5 O1 Zn1 130.80(16) . . ?
C7 N1 Zn1 121.80(17) . . ?
C7 N1 C8 111.8(2) . . ?
C8 N1 Zn1 124.52(16) . . ?
N3 N2 Zn1 108.13(14) . . ?
C20 N2 Zn1 144.62(17) . . ?
C20 N2 N3 105.32(19) . . ?
N2 N3 B1 121.12(19) . . ?
C22 N3 N2 110.63(19) . . ?
C22 N3 B1 128.3(2) . . ?
N5 N4 Zn1 112.75(15) . . ?
C30 N4 Zn1 136.86(18) . . ?
C30 N4 N5 107.1(2) . . ?
N4 N5 B1 121.0(2) . . ?
C32 N5 N4 109.8(2) . . ?
C32 N5 B1 129.2(2) . . ?
N7 N6 Zn1 114.99(15) . . ?
C40 N6 Zn1 136.49(18) . . ?
C40 N6 N7 106.9(2) . . ?
N6 N7 B1 120.9(2) . . ?
C42 N7 N6 109.6(2) . . ?
C42 N7 B1 129.5(2) . . ?
C2 C1 H00Z 118.7 . . ?
C2 C1 C6 122.7(3) . . ?
C6 C1 H00Z 118.7 . . ?
C1 C2 H018 120.4 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H018 120.4 . . ?
C2 C3 H00Y 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H00Y 120.0 . . ?
C3 C4 H00W 118.8 . . ?
C3 C4 C5 122.4(3) . . ?
C5 C4 H00W 118.8 . . ?
O1 C5 C4 117.3(2) . . ?
O1 C5 C6 125.1(2) . . ?
C4 C5 C6 117.5(2) . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 C7 118.8(2) . . ?
C5 C6 C7 123.0(2) . . ?
N1 C7 S1 114.00(19) . . ?
N1 C7 C6 126.3(2) . . ?
C6 C7 S1 119.73(18) . . ?
N1 C8 C9 126.2(2) . . ?
N1 C8 C13 114.2(2) . . ?
C9 C8 C13 119.5(2) . . ?
C8 C9 H00Q 120.5 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H00Q 120.5 . . ?
C9 C10 H017 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H017 119.7 . . ?
C10 C11 H01J 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H01J 119.3 . . ?
C11 C12 H012 121.0 . . ?
C11 C12 C13 118.0(3) . . ?
C13 C12 H012 121.0 . . ?
C8 C13 S1 109.8(2) . . ?
C12 C13 S1 128.7(2) . . ?
C12 C13 C8 121.5(3) . . ?
C15 C14 H00G 120.0 . . ?
C15 C14 C19 120.0(3) . . ?
C19 C14 H00G 120.0 . . ?
C14 C15 H010 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H010 119.6 . . ?
C15 C16 H01G 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H01G 120.3 . . ?
C16 C17 H01N 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H01N 119.8 . . ?
C17 C18 H013 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H013 119.7 . . ?
C14 C19 C18 118.8(2) . . ?
C14 C19 C20 122.1(2) . . ?
C18 C19 C20 119.0(2) . . ?
N2 C20 C19 123.4(2) . . ?
N2 C20 C21 110.2(2) . . ?
C21 C20 C19 126.4(2) . . ?
C20 C21 H00H 126.7 . . ?
C22 C21 C20 106.5(2) . . ?
C22 C21 H00H 126.7 . . ?
N3 C22 C21 107.4(2) . . ?
N3 C22 C23 122.9(2) . . ?
C21 C22 C23 129.7(2) . . ?
C22 C23 H01A 109.5 . . ?
C22 C23 H01B 109.5 . . ?
C22 C23 H01C 109.5 . . ?
H01A C23 H01B 109.5 . . ?
H01A C23 H01C 109.5 . . ?
H01B C23 H01C 109.5 . . ?
C25 C24 H00X 119.3 . . ?
C29 C24 H00X 119.3 . . ?
C29 C24 C25 121.3(3) . . ?
C24 C25 H01H 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H01H 120.0 . . ?
C25 C26 H01O 120.5 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H01O 120.5 . . ?
C26 C27 H014 119.4 . . ?
C26 C27 C28 121.2(3) . . ?
C28 C27 H014 119.4 . . ?
C27 C28 H019 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H019 119.7 . . ?
C24 C29 C28 118.0(3) . . ?
C24 C29 C30 122.3(2) . . ?
C28 C29 C30 119.6(3) . . ?
N4 C30 C29 123.6(2) . . ?
N4 C30 C31 108.9(2) . . ?
C31 C30 C29 127.5(2) . . ?
C30 C31 H00T 126.6 . . ?
C32 C31 C30 106.9(2) . . ?
C32 C31 H00T 126.6 . . ?
N5 C32 C31 107.4(2) . . ?
N5 C32 C33 123.2(3) . . ?
C31 C32 C33 129.5(3) . . ?
C32 C33 H01D 109.5 . . ?
C32 C33 H01E 109.5 . . ?
C32 C33 H01F 109.5 . . ?
H01D C33 H01E 109.5 . . ?
H01D C33 H01F 109.5 . . ?
H01E C33 H01F 109.5 . . ?
C35 C34 H00R 119.5 . . ?
C35 C34 C39 121.0(3) . . ?
C39 C34 H00R 119.5 . . ?
C34 C35 H015 120.2 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H015 120.2 . . ?
C35 C36 H016 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H016 119.8 . . ?
C36 C37 H01I 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H01I 119.9 . . ?
C37 C38 H00S 120.0 . . ?
C37 C38 C39 120.1(3) . . ?
C39 C38 H00S 120.0 . . ?
C34 C39 C38 118.7(3) . . ?
C34 C39 C40 122.1(2) . . ?
C38 C39 C40 119.2(2) . . ?
N6 C40 C39 121.6(2) . . ?
N6 C40 C41 109.3(2) . . ?
C41 C40 C39 129.1(2) . . ?
C40 C41 H00U 126.9 . . ?
C42 C41 C40 106.2(2) . . ?
C42 C41 H00U 126.9 . . ?
N7 C42 C41 108.0(2) . . ?
N7 C42 C43 122.8(2) . . ?
C41 C42 C43 129.2(3) . . ?
C42 C43 H01K 109.5 . . ?
C42 C43 H01L 109.5 . . ?
C42 C43 H01M 109.5 . . ?
H01K C43 H01L 109.5 . . ?
H01K C43 H01M 109.5 . . ?
H01L C43 H01M 109.5 . . ?
N3 B1 N5 108.5(2) . . ?
N3 B1 N7 110.0(2) . . ?
N3 B1 H1 109.4 . . ?
N5 B1 H1 109.4 . . ?
N7 B1 N5 110.1(2) . . ?
N7 B1 H1 109.4 . . ?
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 1.9024(18) . ?
Zn1 N1 2.160(2) . ?
Zn1 N2 2.341(2) . ?
Zn1 N4 2.051(2) . ?
Zn1 N6 2.023(2) . ?
S1 C7 1.747(2) . ?
S1 C13 1.726(3) . ?
O1 C5 1.314(3) . ?
N1 C7 1.318(3) . ?
N1 C8 1.397(3) . ?
N2 N3 1.379(3) . ?
N2 C20 1.350(3) . ?
N3 C22 1.357(3) . ?
N3 B1 1.532(3) . ?
N4 N5 1.372(3) . ?
N4 C30 1.351(3) . ?
N5 C32 1.358(3) . ?
N5 B1 1.559(4) . ?
N6 C40 1.343(3) . ?
N7 N6 1.367(3) . ?
N7 C42 1.351(3) . ?
N7 B1 1.541(3) . ?
C1 H00Z 0.9300 . ?
C1 C2 1.368(4) . ?
C2 H018 0.9300 . ?
C3 C2 1.393(4) . ?
C3 H00Y 0.9300 . ?
C4 C3 1.374(4) . ?
C4 H00W 0.9300 . ?
C5 C4 1.411(4) . ?
C5 C6 1.428(3) . ?
C6 C1 1.412(4) . ?
C7 C6 1.456(4) . ?
C8 C9 1.398(4) . ?
C8 C13 1.400(3) . ?
C9 H00Q 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H017 0.9300 . ?
C10 C11 1.394(4) . ?
C11 H01J 0.9300 . ?
C12 C11 1.378(4) . ?
C12 H012 0.9300 . ?
C13 C12 1.392(4) . ?
C14 H00G 0.9300 . ?
C14 C15 1.387(4) . ?
C15 H010 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H01G 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H01N 0.9300 . ?
C18 C17 1.385(4) . ?
C18 H013 0.9300 . ?
C19 C14 1.392(4) . ?
C19 C18 1.392(4) . ?
C20 C19 1.473(3) . ?
C20 C21 1.395(3) . ?
C21 H00H 0.9300 . ?
C21 C22 1.369(4) . ?
C22 C23 1.498(3) . ?
C23 H01A 0.9600 . ?
C23 H01B 0.9600 . ?
C23 H01C 0.9600 . ?
C24 H00X 0.9300 . ?
C24 C25 1.391(4) . ?
C25 H01H 0.9300 . ?
C25 C26 1.391(4) . ?
C26 H01O 0.9300 . ?
C27 C26 1.372(5) . ?
C27 H014 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H019 0.9300 . ?
C29 C24 1.378(4) . ?
C29 C28 1.401(4) . ?
C30 C29 1.475(4) . ?
C30 C31 1.395(4) . ?
C31 H00T 0.9300 . ?
C32 C31 1.380(4) . ?
C32 C33 1.489(4) . ?
C33 H01D 0.9600 . ?
C33 H01E 0.9600 . ?
C33 H01F 0.9600 . ?
C34 H00R 0.9300 . ?
C34 C35 1.384(4) . ?
C35 H015 0.9300 . ?
C35 C36 1.389(4) . ?
C36 H016 0.9300 . ?
C36 C37 1.372(4) . ?
C37 H01I 0.9300 . ?
C38 C37 1.391(4) . ?
C38 H00S 0.9300 . ?
C39 C34 1.392(4) . ?
C39 C38 1.399(4) . ?
C40 C39 1.473(4) . ?
C40 C41 1.392(4) . ?
C41 H00U 0.9300 . ?
C42 C41 1.370(4) . ?
C42 C43 1.495(4) . ?
C43 H01K 0.9600 . ?
C43 H01L 0.9600 . ?
C43 H01M 0.9600 . ?
B1 H1 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 O1 C5 C4 167.24(18) . . . . ?
Zn1 O1 C5 C6 -12.8(4) . . . . ?
Zn1 N1 C7 S1 -165.29(11) . . . . ?
Zn1 N1 C7 C6 14.1(3) . . . . ?
Zn1 N1 C8 C9 -13.8(4) . . . . ?
Zn1 N1 C8 C13 164.93(18) . . . . ?
Zn1 N2 N3 C22 166.98(16) . . . . ?
Zn1 N2 N3 B1 -13.6(3) . . . . ?
Zn1 N2 C20 C19 23.8(4) . . . . ?
Zn1 N2 C20 C21 -159.2(2) . . . . ?
Zn1 N4 N5 C32 162.90(16) . . . . ?
Zn1 N4 N5 B1 -19.5(3) . . . . ?
Zn1 N4 C30 C29 26.4(4) . . . . ?
Zn1 N4 C30 C31 -156.6(2) . . . . ?
Zn1 N6 C40 C39 -14.4(4) . . . . ?
Zn1 N6 C40 C41 164.86(19) . . . . ?
S1 C7 C6 C1 -1.0(3) . . . . ?
S1 C7 C6 C5 177.6(2) . . . . ?
S1 C13 C12 C11 -177.9(2) . . . . ?
O1 C5 C4 C3 -178.0(3) . . . . ?
O1 C5 C6 C1 178.0(2) . . . . ?
O1 C5 C6 C7 -0.7(4) . . . . ?
N1 C7 C6 C1 179.6(2) . . . . ?
N1 C7 C6 C5 -1.8(4) . . . . ?
N1 C8 C9 C10 178.9(3) . . . . ?
N1 C8 C13 S1 -0.4(3) . . . . ?
N1 C8 C13 C12 179.2(3) . . . . ?
N2 N3 C22 C21 0.8(3) . . . . ?
N2 N3 C22 C23 -179.8(2) . . . . ?
N2 N3 B1 N5 70.6(3) . . . . ?
N2 N3 B1 N7 -49.9(3) . . . . ?
N2 C20 C19 C14 25.6(4) . . . . ?
N2 C20 C19 C18 -157.6(3) . . . . ?
N2 C20 C21 C22 -0.9(3) . . . . ?
N3 N2 C20 C19 -175.6(2) . . . . ?
N3 N2 C20 C21 1.3(3) . . . . ?
N4 N5 C32 C31 0.1(3) . . . . ?
N4 N5 C32 C33 179.9(2) . . . . ?
N4 N5 B1 N3 -52.4(3) . . . . ?
N4 N5 B1 N7 68.0(3) . . . . ?
N4 C30 C29 C24 13.7(4) . . . . ?
N4 C30 C29 C28 -169.2(2) . . . . ?
N4 C30 C31 C32 -0.3(3) . . . . ?
N5 N4 C30 C29 -176.7(2) . . . . ?
N5 N4 C30 C31 0.3(3) . . . . ?
N5 C32 C31 C30 0.1(3) . . . . ?
N6 N7 C42 C41 0.6(3) . . . . ?
N6 N7 C42 C43 -178.6(2) . . . . ?
N6 N7 B1 N3 58.4(3) . . . . ?
N6 N7 B1 N5 -61.1(3) . . . . ?
N6 C40 C39 C34 -38.5(4) . . . . ?
N6 C40 C39 C38 142.1(3) . . . . ?
N6 C40 C41 C42 -0.6(3) . . . . ?
N7 N6 C40 C39 -178.4(2) . . . . ?
N7 N6 C40 C41 0.9(3) . . . . ?
N7 C42 C41 C40 0.0(3) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C5 C6 C1 C2 1.0(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C5 C4 C3 2.0(4) . . . . ?
C7 S1 C13 C8 0.2(2) . . . . ?
C7 S1 C13 C12 -179.4(3) . . . . ?
C7 N1 C8 C9 -178.3(3) . . . . ?
C7 N1 C8 C13 0.5(3) . . . . ?
C7 C6 C1 C2 179.7(3) . . . . ?
C8 N1 C7 S1 -0.4(3) . . . . ?
C8 N1 C7 C6 179.0(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C8 C13 C12 C11 2.6(4) . . . . ?
C9 C8 C13 S1 178.4(2) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C13 S1 C7 N1 0.1(2) . . . . ?
C13 S1 C7 C6 -179.3(2) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C13 C12 C11 C10 -1.5(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C14 C19 C18 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C18 C19 C14 C15 0.4(4) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C19 C18 C17 C16 0.8(5) . . . . ?
C19 C20 C21 C22 176.0(2) . . . . ?
C20 N2 N3 C22 -1.3(3) . . . . ?
C20 N2 N3 B1 178.1(2) . . . . ?
C20 C19 C14 C15 177.2(3) . . . . ?
C20 C19 C18 C17 -177.9(3) . . . . ?
C20 C21 C22 N3 0.0(3) . . . . ?
C20 C21 C22 C23 -179.3(3) . . . . ?
C21 C20 C19 C14 -150.9(3) . . . . ?
C21 C20 C19 C18 25.9(4) . . . . ?
C22 N3 B1 N5 -110.1(3) . . . . ?
C22 N3 B1 N7 129.4(3) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C24 C29 C28 C27 0.7(4) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C28 C27 C26 C25 -0.4(4) . . . . ?
C28 C29 C24 C25 0.0(4) . . . . ?
C29 C24 C25 C26 -0.9(4) . . . . ?
C29 C30 C31 C32 176.6(2) . . . . ?
C30 N4 N5 C32 -0.2(3) . . . . ?
C30 N4 N5 B1 177.4(2) . . . . ?
C30 C29 C24 C25 177.1(2) . . . . ?
C30 C29 C28 C27 -176.5(2) . . . . ?
C31 C30 C29 C24 -162.7(3) . . . . ?
C31 C30 C29 C28 14.3(4) . . . . ?
C32 N5 B1 N3 124.7(3) . . . . ?
C32 N5 B1 N7 -114.9(3) . . . . ?
C33 C32 C31 C30 -179.7(3) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C34 C39 C38 C37 -0.2(4) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C38 C39 C34 C35 0.6(4) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?
C39 C38 C37 C36 -0.7(4) . . . . ?
C39 C40 C41 C42 178.6(3) . . . . ?
C40 C39 C34 C35 -178.8(2) . . . . ?
C40 C39 C38 C37 179.3(2) . . . . ?
C41 C40 C39 C34 142.4(3) . . . . ?
C41 C40 C39 C38 -37.0(4) . . . . ?
C42 N7 N6 Zn1 -168.78(16) . . . . ?
C42 N7 N6 C40 -0.9(3) . . . . ?
C42 N7 B1 N3 -123.8(3) . . . . ?
C42 N7 B1 N5 116.8(3) . . . . ?
C43 C42 C41 C40 179.1(3) . . . . ?
B1 N3 C22 C21 -178.6(2) . . . . ?
B1 N3 C22 C23 0.8(4) . . . . ?
B1 N5 C32 C31 -177.3(2) . . . . ?
B1 N5 C32 C33 2.5(4) . . . . ?
B1 N7 N6 Zn1 9.5(3) . . . . ?
B1 N7 N6 C40 177.3(2) . . . . ?
B1 N7 C42 C41 -177.5(2) . . . . ?
B1 N7 C42 C43 3.4(4) . . . . ?
