#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558352.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_1558352
loop_
_publ_author_name
'Dick, Benjamin L.'
'Patel, Ashay'
'Cohen, Seth M.'
_publ_section_title
;
 Effect of Heterocycle Content on Metal Binding Isostere Coordination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02717K
_journal_year                    2020
_chemical_formula_moiety         'C38 H32 B N11 O Zn'
_chemical_formula_sum            'C38 H32 B N11 O Zn'
_chemical_formula_weight         734.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.3930(10)
_cell_angle_beta                 104.4230(10)
_cell_angle_gamma                100.4150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4660(5)
_cell_length_b                   12.2164(5)
_cell_length_c                   12.9213(5)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.26
_cell_volume                     1705.55(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27240
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.713
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0487 before and 0.0454 after correction. The Ratio of minimum to maximum transmission is 0.9403. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0294
_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)+(0.0326P)²+0.9313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6072
_reflns_number_total             6963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_5c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1558352
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.802
_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. Rigid body (RIGU) restrains
 N7, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C13(H13), C10(H10), C23(H23), C3(H3), C29(H29), C28(H28), C16(H16),
 C30(H30), C8(H8), C9(H9), C27(H27), C6(H6), C37(H37), C7(H7), C20(H20),
 C34(H34), C35(H35), C17(H17), C19(H19), C36(H36), C18(H18)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
;
_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 0.28945(2) 0.72155(2) 0.28565(2) 0.01074(6) Uani 1 1 d . . . . .
O1 O 0.15564(12) 0.66297(11) 0.57576(10) 0.0220(3) Uani 1 1 d . . . . .
N4 N 0.28074(12) 0.55479(11) 0.23637(11) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.39572(12) 0.53300(11) 0.24248(11) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.43290(12) 0.74345(12) 0.41803(11) 0.0130(3) Uani 1 1 d . . . . .
N5 N 0.50149(12) 0.71913(11) 0.20923(11) 0.0122(3) Uani 1 1 d . . . . .
N6 N 0.40812(12) 0.77772(11) 0.19909(11) 0.0120(3) Uani 1 1 d . . . . .
N0AA N 0.51598(12) 0.67944(12) 0.40234(11) 0.0136(3) Uani 1 1 d . . . . .
N11 N 0.15160(14) 0.67655(13) 0.46718(12) 0.0196(3) Uani 1 1 d . . . . .
N8 N 0.08045(13) 0.80637(13) 0.17480(12) 0.0187(3) Uani 1 1 d . . . . .
N9 N -0.02210(14) 0.83285(14) 0.18443(13) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.39997(15) 0.86412(14) 0.56622(14) 0.0147(4) Uani 1 1 d . . . . .
C4 C 0.46151(15) 0.78101(14) 0.52374(14) 0.0137(3) Uani 1 1 d . . . . .
C14 C 0.19826(15) 0.46158(14) 0.18199(13) 0.0129(3) Uani 1 1 d . . . . .
C25 C 0.33341(15) 0.92020(13) 0.09321(14) 0.0122(3) Uani 1 1 d . . . . .
C12 C 0.38431(16) 0.42763(14) 0.19238(14) 0.0150(4) Uani 1 1 d . . . . .
C26 C 0.27500(16) 0.92353(14) -0.01434(14) 0.0168(4) Uani 1 1 d . . . . .
H26 H 0.287749 0.874317 -0.069985 0.020 Uiso 1 1 calc R . . . .
C2 C 0.59314(15) 0.67414(15) 0.49913(14) 0.0162(4) Uani 1 1 d . . . . .
C13 C 0.26069(16) 0.38001(14) 0.15365(14) 0.0162(4) Uani 1 1 d . . . . .
H13 H 0.224855 0.306471 0.115343 0.019 Uiso 1 1 calc R . . . .
C24 C 0.41581(15) 0.84072(13) 0.12080(14) 0.0129(3) Uani 1 1 d . . . . .
C31 C 0.06200(15) 0.78229(14) 0.33323(14) 0.0157(3) Uani 1 1 d . U . . .
C10 C 0.35951(15) 0.94408(14) 0.50322(14) 0.0153(4) Uani 1 1 d . . . . .
H10 H 0.367837 0.941978 0.431768 0.018 Uiso 1 1 calc R . . . .
C23 C 0.51183(15) 0.82134(14) 0.07806(14) 0.0148(4) Uani 1 1 d . . . . .
H23 H 0.536118 0.854161 0.020861 0.018 Uiso 1 1 calc R . . . .
C3 C 0.56117(16) 0.73766(15) 0.57797(14) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.599059 0.749508 0.653541 0.021 Uiso 1 1 calc R . . . .
C29 C 0.23696(16) 1.06763(14) 0.14749(15) 0.0170(4) Uani 1 1 d . . . . .
H29 H 0.224041 1.117055 0.202869 0.020 Uiso 1 1 calc R . . . .
C15 C 0.06383(15) 0.45273(13) 0.15491(14) 0.0138(3) Uani 1 1 d . . . . .
C28 C 0.17788(16) 1.06945(14) 0.04003(15) 0.0181(4) Uani 1 1 d . . . . .
H28 H 0.123675 1.119280 0.021955 0.022 Uiso 1 1 calc R . . . .
C16 C -0.00998(16) 0.38375(14) 0.06018(14) 0.0169(4) Uani 1 1 d . . . . .
H16 H 0.026612 0.342842 0.015429 0.020 Uiso 1 1 calc R . . . .
C30 C 0.31490(15) 0.99368(14) 0.17413(14) 0.0149(4) Uani 1 1 d . . . . .
H30 H 0.355726 0.993151 0.247653 0.018 Uiso 1 1 calc R . . . .
C8 C 0.29426(17) 1.03077(15) 0.64790(15) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.257510 1.086612 0.675433 0.025 Uiso 1 1 calc R . . . .
C22 C 0.56444(15) 0.74469(14) 0.13584(14) 0.0137(3) Uani 1 1 d . . . . .
C38 C 0.08671(16) 0.73191(15) 0.61024(15) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.30730(16) 1.02649(15) 0.54419(15) 0.0185(4) Uani 1 1 d . . . . .
H9 H 0.280320 1.080354 0.500599 0.022 Uiso 1 1 calc R . . . .
C27 C 0.19819(17) 0.99842(15) -0.04072(15) 0.0192(4) Uani 1 1 d . . . . .
H27 H 0.159486 1.000946 -0.114314 0.023 Uiso 1 1 calc R . . . .
C32 C 0.08283(15) 0.75003(14) 0.44112(14) 0.0161(4) Uani 1 1 d . . . . .
C21 C 0.67230(16) 0.69597(16) 0.12531(16) 0.0203(4) Uani 1 1 d . . . . .
H21A H 0.732445 0.706796 0.196130 0.030 Uiso 1 1 calc GR . . . .
H21B H 0.710763 0.733803 0.074803 0.030 Uiso 1 1 calc GR . . . .
H21C H 0.644363 0.615373 0.098089 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.38748(16) 0.86984(15) 0.67090(15) 0.0186(4) Uani 1 1 d . . . . .
H6 H 0.414862 0.816552 0.715071 0.022 Uiso 1 1 calc R . . . .
C37 C 0.06982(17) 0.74751(16) 0.71271(16) 0.0227(4) Uani 1 1 d . . . . .
H37 H 0.105449 0.708542 0.768571 0.027 Uiso 1 1 calc R . . . .
C7 C 0.33547(17) 0.95253(16) 0.71138(15) 0.0207(4) Uani 1 1 d . . . . .
H7 H 0.327995 0.955662 0.783128 0.025 Uiso 1 1 calc R . . . .
C20 C 0.00899(16) 0.51027(15) 0.22084(16) 0.0192(4) Uani 1 1 d . . . . .
H20 H 0.058011 0.554493 0.286993 0.023 Uiso 1 1 calc R . . . .
C34 C -0.03525(17) 0.86582(16) 0.54545(16) 0.0212(4) Uani 1 1 d . . . . .
H34 H -0.070426 0.905256 0.489810 0.025 Uiso 1 1 calc R . . . .
C11 C 0.49261(17) 0.37939(15) 0.18243(17) 0.0225(4) Uani 1 1 d . . . . .
H11A H 0.531654 0.417771 0.132549 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.464993 0.298889 0.154697 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.552164 0.389878 0.253530 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.03709(16) 0.78869(15) 0.52803(15) 0.0172(4) Uani 1 1 d . . . . .
C35 C -0.05309(18) 0.88191(17) 0.64674(16) 0.0246(4) Uani 1 1 d . . . . .
H35 H -0.101189 0.934041 0.661470 0.030 Uiso 1 1 calc R . . . .
C17 C -0.13633(17) 0.37507(15) 0.03160(15) 0.0219(4) Uani 1 1 d . . . . .
H17 H -0.186392 0.326975 -0.032014 0.026 Uiso 1 1 calc R . . . .
C1 C 0.69338(17) 0.60874(17) 0.51152(16) 0.0244(4) Uani 1 1 d . . . . .
H1A H 0.656982 0.528991 0.484852 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.738549 0.617480 0.587950 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.750093 0.637027 0.469846 0.037 Uiso 1 1 calc GR . . . .
C19 C -0.11756(17) 0.50319(16) 0.19009(18) 0.0264(4) Uani 1 1 d . . . . .
H19 H -0.154498 0.544476 0.234226 0.032 Uiso 1 1 calc R . . . .
C36 C -0.00225(18) 0.82350(17) 0.72831(16) 0.0249(4) Uani 1 1 d . . . . .
H36 H -0.017672 0.836370 0.796858 0.030 Uiso 1 1 calc R . . . .
C18 C -0.19005(17) 0.43614(16) 0.09529(17) 0.0258(4) Uani 1 1 d . . . . .
H18 H -0.276405 0.432086 0.074053 0.031 Uiso 1 1 calc R . . . .
B1 B 0.51209(17) 0.62864(16) 0.28671(16) 0.0134(4) Uani 1 1 d . . . . .
H1 H 0.587788 0.598355 0.288122 0.016 Uiso 1 1 calc R . . . .
N7 N 0.13603(12) 0.77634(12) 0.26858(11) 0.0123(3) Uani 1 1 d . U . . .
N10 N -0.03671(14) 0.81885(13) 0.28426(13) 0.0215(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N4 97.52(5) . . ?
N2 Zn1 N6 89.51(6) . . ?
N6 Zn1 N4 94.02(5) . . ?
N7 Zn1 N4 119.27(6) . . ?
N7 Zn1 N2 128.64(6) . . ?
N7 Zn1 N6 119.48(6) . . ?
C38 O1 N11 107.51(13) . . ?
N3 N4 Zn1 111.84(10) . . ?
C14 N4 Zn1 140.13(11) . . ?
C14 N4 N3 106.71(13) . . ?
N4 N3 B1 120.12(13) . . ?
C12 N3 N4 109.70(13) . . ?
C12 N3 B1 129.54(14) . . ?
N0AA N2 Zn1 111.25(10) . . ?
C4 N2 Zn1 139.20(11) . . ?
C4 N2 N0AA 107.52(13) . . ?
N6 N5 B1 120.52(13) . . ?
C22 N5 N6 109.39(13) . . ?
C22 N5 B1 129.66(14) . . ?
N5 N6 Zn1 111.60(10) . . ?
C24 N6 Zn1 140.27(11) . . ?
C24 N6 N5 106.93(13) . . ?
N2 N0AA B1 120.31(13) . . ?
C2 N0AA N2 109.23(14) . . ?
C2 N0AA B1 130.45(14) . . ?
C32 N11 O1 106.65(14) . . ?
N9 N8 N7 107.65(14) . . ?
N8 N9 N10 110.42(14) . . ?
C10 C5 C4 119.92(16) . . ?
C6 C5 C4 121.54(16) . . ?
C6 C5 C10 118.42(16) . . ?
N2 C4 C5 121.25(15) . . ?
N2 C4 C3 109.22(15) . . ?
C3 C4 C5 129.25(16) . . ?
N4 C14 C13 109.39(15) . . ?
N4 C14 C15 123.44(15) . . ?
C13 C14 C15 127.13(15) . . ?
C26 C25 C24 120.11(15) . . ?
C26 C25 C30 119.28(15) . . ?
C30 C25 C24 120.61(15) . . ?
N3 C12 C13 107.95(14) . . ?
N3 C12 C11 122.88(16) . . ?
C13 C12 C11 129.15(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.34(16) . . ?
C27 C26 H26 119.8 . . ?
N0AA C2 C3 107.89(15) . . ?
N0AA C2 C1 123.16(16) . . ?
C3 C2 C1 128.95(16) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 C14 106.24(15) . . ?
C12 C13 H13 126.9 . . ?
N6 C24 C25 121.29(15) . . ?
N6 C24 C23 109.77(15) . . ?
C23 C24 C25 128.89(16) . . ?
N7 C31 C32 125.63(15) . . ?
N10 C31 C32 123.92(16) . . ?
N10 C31 N7 110.42(16) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.59(17) . . ?
C9 C10 H10 119.7 . . ?
C24 C23 H23 127.0 . . ?
C22 C23 C24 106.02(15) . . ?
C22 C23 H23 127.0 . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.09(16) . . ?
C2 C3 H3 127.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.14(16) . . ?
C30 C29 H29 119.9 . . ?
C16 C15 C14 118.64(16) . . ?
C20 C15 C14 121.92(16) . . ?
C20 C15 C16 119.44(16) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.84(16) . . ?
C27 C28 H28 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.04(17) . . ?
C17 C16 H16 120.0 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.20(16) . . ?
C29 C30 H30 119.9 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.24(17) . . ?
C7 C8 H8 120.4 . . ?
N5 C22 C23 107.86(14) . . ?
N5 C22 C21 123.29(15) . . ?
C23 C22 C21 128.85(16) . . ?
O1 C38 C37 126.49(17) . . ?
O1 C38 C33 110.23(16) . . ?
C33 C38 C37 123.25(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.52(17) . . ?
C8 C9 H9 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.18(17) . . ?
C28 C27 H27 119.9 . . ?
N11 C32 C31 119.52(16) . . ?
N11 C32 C33 112.20(16) . . ?
C33 C32 C31 128.28(16) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.67(17) . . ?
C7 C6 H6 119.7 . . ?
C38 C37 H37 122.2 . . ?
C36 C37 C38 115.61(18) . . ?
C36 C37 H37 122.2 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.54(17) . . ?
C6 C7 H7 119.7 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.04(17) . . ?
C19 C20 H20 120.0 . . ?
C33 C34 H34 121.5 . . ?
C35 C34 H34 121.5 . . ?
C35 C34 C33 117.02(17) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C33 C32 103.41(15) . . ?
C38 C33 C34 120.35(17) . . ?
C34 C33 C32 136.20(17) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.57(18) . . ?
C36 C35 H35 119.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.31(18) . . ?
C18 C17 H17 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.25(18) . . ?
C18 C19 H19 119.9 . . ?
C37 C36 C35 122.19(18) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C17 C18 C19 119.84(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
N3 B1 N5 107.24(13) . . ?
N3 B1 H1 110.0 . . ?
N5 B1 H1 110.0 . . ?
N0AA B1 N3 108.92(14) . . ?
N0AA B1 N5 110.60(13) . . ?
N0AA B1 H1 110.0 . . ?
N8 N7 Zn1 120.81(11) . . ?
C31 N7 Zn1 131.87(12) . . ?
C31 N7 N8 107.03(14) . . ?
C31 N10 N9 104.45(14) . . ?
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 N4 2.0534(14) . ?
Zn1 N2 2.0140(14) . ?
Zn1 N6 2.0342(14) . ?
Zn1 N7 1.9625(13) . ?
O1 N11 1.419(2) . ?
O1 C38 1.370(2) . ?
N4 N3 1.3762(18) . ?
N4 C14 1.347(2) . ?
N3 C12 1.354(2) . ?
N3 B1 1.550(2) . ?
N2 N0AA 1.3769(18) . ?
N2 C4 1.337(2) . ?
N5 N6 1.3786(18) . ?
N5 C22 1.354(2) . ?
N5 B1 1.561(2) . ?
N6 C24 1.338(2) . ?
N0AA C2 1.355(2) . ?
N0AA B1 1.550(2) . ?
N11 C32 1.312(2) . ?
N8 N9 1.306(2) . ?
N8 N7 1.339(2) . ?
N9 N10 1.364(2) . ?
C5 C4 1.475(2) . ?
C5 C10 1.399(2) . ?
C5 C6 1.392(3) . ?
C4 C3 1.402(2) . ?
C14 C13 1.400(2) . ?
C14 C15 1.474(2) . ?
C25 C26 1.392(2) . ?
C25 C24 1.480(2) . ?
C25 C30 1.395(2) . ?
C12 C13 1.375(2) . ?
C12 C11 1.495(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(2) . ?
C2 C3 1.384(3) . ?
C2 C1 1.500(2) . ?
C13 H13 0.9500 . ?
C24 C23 1.395(2) . ?
C31 C32 1.458(3) . ?
C31 N7 1.337(2) . ?
C31 N10 1.327(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(2) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(3) . ?
C29 C30 1.389(2) . ?
C15 C16 1.399(2) . ?
C15 C20 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C30 H30 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C8 C7 1.388(3) . ?
C22 C21 1.496(2) . ?
C38 C37 1.386(3) . ?
C38 C33 1.383(3) . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C32 C33 1.429(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(3) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.401(2) . ?
C34 C35 1.376(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.386(3) . ?
C36 H36 0.9500 . ?
C18 H18 0.9500 . ?
B1 H1 1.0000 . ?
