#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558350.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_1558350
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         'C39 H32 B N9 O2.96 Zn'
_chemical_formula_sum            'C39 H32 B N9 O3 Zn'
_chemical_formula_weight         750.91
_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             2020-01-23
_audit_creation_method
;
Olex2 1.2
(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                92.476(9)
_cell_angle_beta                 108.327(9)
_cell_angle_gamma                103.041(8)
_cell_formula_units_Z            2
_cell_length_a                   11.529(3)
_cell_length_b                   12.532(3)
_cell_length_c                   13.170(3)
_cell_measurement_reflns_used    435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.84
_cell_volume                     1746.3(7)
_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-II CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0488 before and 0.0435 after correction. The Ratio of minimum to maximum transmission is 0.8847. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0410
_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)+(0.0288P)²+0.6066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5581
_reflns_number_total             7129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_5d
_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               1558350
_shelx_shelxl_version_number     2014/7
_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   0.863
_shelx_estimated_absorpt_t_min   0.863
_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:
 C3(H3), C37(H37), C30(H30), C26(H26), C28(H28), C10(H10), C13(H13), C6(H6),
 C17(H17), C35(H35), C38(H38), C36(H36), C9(H9), C7(H7), C19(H19), C8(H8),
 C23(H23), C20(H20), C18(H18), C16(H16), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), 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 0.23703(3) 0.28149(2) 0.70935(2) 0.01215(8) Uani 1 1 d . . . . .
C3 C -0.0676(2) 0.2658(2) 0.4212(2) 0.0187(6) Uani 1 1 d . . . . .
H3 H -0.1167 0.2512 0.3468 0.022 Uiso 1 1 calc R . . . .
N5 N 0.03124(17) 0.28677(15) 0.78581(15) 0.0119(4) Uani 1 1 d . . . . .
O3 O 0.34065(16) 0.32523(13) 0.41045(13) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.56329(16) 0.17866(14) 0.81233(14) 0.0196(6) Uani 0.963(6) 1 d . . . . .
N3 N 0.15045(18) 0.46977(15) 0.75550(15) 0.0129(4) Uani 1 1 d . . . . .
N6 N 0.12027(18) 0.22646(15) 0.79605(15) 0.0129(4) Uani 1 1 d . . . . .
N9 N 0.35369(19) 0.31467(16) 0.51984(16) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.45120(16) 0.22322(13) 0.91451(13) 0.0205(4) Uani 1 1 d . . . . .
C37 C 0.4834(3) 0.1683(2) 0.2649(2) 0.0241(6) Uani 1 1 d . . . . .
H37 H 0.4921 0.1540 0.1966 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1830(2) 0.07656(18) 0.89908(19) 0.0139(5) Uani 1 1 d . . . . .
N7 N 0.39147(18) 0.23346(15) 0.72896(15) 0.0135(4) Uani 1 1 d . . . . .
C11 C 0.0789(2) 0.6199(2) 0.8321(2) 0.0197(6) Uani 1 1 d . . . . .
H11A H 0.0101 0.6128 0.7638 0.030 Uiso 1 1 calc GR . . . .
H11B H 0.1156 0.6982 0.8602 0.030 Uiso 1 1 calc GR . . . .
H11C H 0.0460 0.5813 0.8843 0.030 Uiso 1 1 calc GR . . . .
C30 C 0.2262(2) 0.05642(19) 1.0058(2) 0.0189(6) Uani 1 1 d . . . . .
H30 H 0.2077 0.0963 1.0592 0.023 Uiso 1 1 calc R . . . .
C5 C 0.0890(2) 0.14321(19) 0.4302(2) 0.0166(5) Uani 1 1 d . . . . .
C32 C 0.4558(2) 0.21902(19) 0.6604(2) 0.0151(5) Uani 1 1 d . . . . .
C12 C 0.1785(2) 0.57024(18) 0.81404(19) 0.0144(5) Uani 1 1 d . . . . .
N4 N 0.26099(17) 0.44429(15) 0.75632(15) 0.0130(4) Uani 1 1 d . . . . .
C22 C -0.0336(2) 0.25672(19) 0.85435(19) 0.0137(5) Uani 1 1 d . . . . .
N1 N 0.00602(18) 0.33083(16) 0.59431(16) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.2106(2) 0.01615(19) 0.82180(19) 0.0160(5) Uani 1 1 d . . . . .
H26 H 0.1799 0.0270 0.7481 0.019 Uiso 1 1 calc R . . . .
C28 C 0.3256(2) -0.0787(2) 0.9583(2) 0.0216(6) Uani 1 1 d . . . . .
H28 H 0.3749 -0.1306 0.9786 0.026 Uiso 1 1 calc R . . . .
C10 C 0.1355(2) 0.0655(2) 0.4936(2) 0.0200(6) Uani 1 1 d . . . . .
H10 H 0.1364 0.0675 0.5660 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3076(2) 0.61074(19) 0.85135(19) 0.0157(5) Uani 1 1 d . . . . .
H13 H 0.3542 0.6795 0.8937 0.019 Uiso 1 1 calc R . . . .
C6 C 0.0881(2) 0.1383(2) 0.3237(2) 0.0222(6) Uani 1 1 d . . . . .
H6 H 0.0563 0.1897 0.2788 0.027 Uiso 1 1 calc R . . . .
C21 C -0.1368(2) 0.3069(2) 0.8632(2) 0.0223(6) Uani 1 1 d . . . . .
H21A H -0.1012 0.3849 0.8924 0.033 Uiso 1 1 calc GR . . . .
H21B H -0.1768 0.2680 0.9113 0.033 Uiso 1 1 calc GR . . . .
H21C H -0.2000 0.3005 0.7917 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.3566(2) 0.53007(18) 0.81426(18) 0.0129(5) Uani 1 1 d . . . . .
C17 C 0.6545(2) 0.4983(2) 0.7686(2) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.6800 0.4691 0.7137 0.025 Uiso 1 1 calc R . . . .
C35 C 0.5343(2) 0.1327(2) 0.4515(2) 0.0203(6) Uani 1 1 d . . . . .
H35 H 0.5746 0.0966 0.5094 0.024 Uiso 1 1 calc R . . . .
C39 C 0.4059(2) 0.25825(19) 0.3794(2) 0.0157(5) Uani 1 1 d . . . . .
C34 C 0.4634(2) 0.20683(19) 0.4652(2) 0.0169(5) Uani 1 1 d . . . . .
C38 C 0.4127(2) 0.24093(19) 0.2764(2) 0.0214(6) Uani 1 1 d . . . . .
H38 H 0.3717 0.2764 0.2183 0.026 Uiso 1 1 calc R . . . .
C36 C 0.5426(3) 0.1152(2) 0.3501(2) 0.0245(6) Uani 1 1 d . . . . .
H36 H 0.5896 0.0657 0.3378 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4895(2) 0.53251(18) 0.83215(19) 0.0137(5) Uani 1 1 d . . . . .
C2 C -0.0849(2) 0.3314(2) 0.5001(2) 0.0172(5) Uani 1 1 d . . . . .
C1 C -0.1840(2) 0.3941(2) 0.4896(2) 0.0252(6) Uani 1 1 d . . . . .
H1A H -0.2378 0.3853 0.4140 0.038 Uiso 1 1 calc GR . . . .
H1B H -0.1431 0.4725 0.5143 0.038 Uiso 1 1 calc GR . . . .
H1C H -0.2357 0.3653 0.5337 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.1805(2) -0.0146(2) 0.4526(2) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.2114 -0.0669 0.4968 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1337(3) 0.0580(2) 0.2835(2) 0.0261(7) Uani 1 1 d . . . . .
H7 H 0.1327 0.0552 0.2110 0.031 Uiso 1 1 calc R . . . .
C19 C 0.7073(2) 0.5904(2) 0.9473(2) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.7690 0.6245 1.0143 0.025 Uiso 1 1 calc R . . . .
C8 C 0.1805(2) -0.0181(2) 0.3473(2) 0.0254(6) Uani 1 1 d . . . . .
H8 H 0.2122 -0.0720 0.3191 0.030 Uiso 1 1 calc R . . . .
B1 B 0.0246(3) 0.3801(2) 0.7106(2) 0.0145(6) Uani 1 1 d . . . . .
H1 H -0.0473 0.4126 0.7100 0.017 Uiso 1 1 calc R . . . .
C23 C 0.0127(2) 0.17579(19) 0.90908(19) 0.0147(5) Uani 1 1 d . . . . .
H23 H -0.0143 0.1395 0.9626 0.018 Uiso 1 1 calc R . . . .
C33 C 0.4250(2) 0.24512(19) 0.5498(2) 0.0153(5) Uani 1 1 d . . . . .
C20 C 0.5808(2) 0.58258(19) 0.93015(19) 0.0159(5) Uani 1 1 d . . . . .
H20 H 0.5559 0.6116 0.9856 0.019 Uiso 1 1 calc R . . . .
C24 C 0.1077(2) 0.15765(19) 0.87006(18) 0.0135(5) Uani 1 1 d . . . . .
C18 C 0.7441(2) 0.5483(2) 0.8666(2) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.8310 0.5537 0.8785 0.029 Uiso 1 1 calc R . . . .
N2 N 0.08257(18) 0.26620(16) 0.57793(16) 0.0144(4) Uani 1 1 d . . . . .
C31 C 0.4630(2) 0.21379(19) 0.8259(2) 0.0163(5) Uani 1 1 d . . . . .
C16 C 0.5273(2) 0.49111(18) 0.7508(2) 0.0159(5) Uani 1 1 d . . . . .
H16 H 0.4660 0.4580 0.6832 0.019 Uiso 1 1 calc R . . . .
C4 C 0.0373(2) 0.22527(19) 0.47345(19) 0.0153(5) Uani 1 1 d . . . . .
N8 N 0.5579(2) 0.18516(17) 0.70298(17) 0.0222(5) Uani 1 1 d . . . . .
C27 C 0.2825(2) -0.0597(2) 0.8521(2) 0.0194(6) Uani 1 1 d . . . . .
H27 H 0.3022 -0.0989 0.7991 0.023 Uiso 1 1 calc R . . . .
C29 C 0.2957(2) -0.0207(2) 1.0354(2) 0.0223(6) Uani 1 1 d . . . . .
H29 H 0.3231 -0.0342 1.1086 0.027 Uiso 1 1 calc R . . . .
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
N7 Zn1 N6 121.40(8) . . ?
N7 Zn1 N4 115.86(8) . . ?
N7 Zn1 N2 131.20(8) . . ?
N4 Zn1 N6 94.52(7) . . ?
N2 Zn1 N6 88.86(8) . . ?
N2 Zn1 N4 96.52(8) . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.2(2) . . ?
C4 C3 H3 126.9 . . ?
N6 N5 B1 120.44(17) . . ?
C22 N5 N6 109.57(18) . . ?
C22 N5 B1 129.79(19) . . ?
C39 O3 N9 107.52(17) . . ?
C31 O2 N8 108.12(17) . . ?
C12 N3 N4 109.26(18) . . ?
C12 N3 B1 130.36(19) . . ?
N4 N3 B1 119.37(18) . . ?
N5 N6 Zn1 111.64(13) . . ?
C24 N6 Zn1 141.14(16) . . ?
C24 N6 N5 106.74(18) . . ?
C33 N9 O3 106.39(18) . . ?
C38 C37 H37 118.8 . . ?
C38 C37 C36 122.5(2) . . ?
C36 C37 H37 118.8 . . ?
C30 C25 C26 118.4(2) . . ?
C30 C25 C24 119.7(2) . . ?
C26 C25 C24 121.9(2) . . ?
C32 N7 Zn1 132.28(17) . . ?
C31 N7 Zn1 122.36(15) . . ?
C31 N7 C32 105.2(2) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 H30 119.4 . . ?
C10 C5 C4 120.7(2) . . ?
C6 C5 C10 118.3(2) . . ?
C6 C5 C4 120.9(2) . . ?
N7 C32 C33 125.8(2) . . ?
N8 C32 N7 114.9(2) . . ?
N8 C32 C33 119.1(2) . . ?
N3 C12 C11 122.5(2) . . ?
N3 C12 C13 108.2(2) . . ?
C13 C12 C11 129.3(2) . . ?
N3 N4 Zn1 113.07(13) . . ?
C14 N4 Zn1 137.29(16) . . ?
C14 N4 N3 106.90(18) . . ?
N5 C22 C21 122.9(2) . . ?
N5 C22 C23 108.0(2) . . ?
C23 C22 C21 129.1(2) . . ?
C2 N1 B1 130.0(2) . . ?
C2 N1 N2 109.61(19) . . ?
N2 N1 B1 120.03(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C12 C13 H13 126.9 . . ?
C12 C13 C14 106.1(2) . . ?
C14 C13 H13 126.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
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 . . ?
N4 C14 C13 109.5(2) . . ?
N4 C14 C15 122.4(2) . . ?
C13 C14 C15 128.0(2) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C36 C35 C34 116.8(2) . . ?
O3 C39 C34 110.3(2) . . ?
O3 C39 C38 126.0(2) . . ?
C34 C39 C38 123.7(2) . . ?
C35 C34 C33 136.4(2) . . ?
C39 C34 C35 120.3(2) . . ?
C39 C34 C33 103.3(2) . . ?
C37 C38 C39 115.1(2) . . ?
C37 C38 H38 122.4 . . ?
C39 C38 H38 122.4 . . ?
C37 C36 H36 119.2 . . ?
C35 C36 C37 121.7(2) . . ?
C35 C36 H36 119.2 . . ?
C20 C15 C14 119.3(2) . . ?
C20 C15 C16 119.3(2) . . ?
C16 C15 C14 121.3(2) . . ?
C3 C2 C1 129.0(2) . . ?
N1 C2 C3 107.7(2) . . ?
N1 C2 C1 123.3(2) . . ?
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 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
N5 B1 H1 109.9 . . ?
N3 B1 N5 107.78(19) . . ?
N3 B1 N1 110.05(18) . . ?
N3 B1 H1 109.9 . . ?
N1 B1 N5 109.27(19) . . ?
N1 B1 H1 109.9 . . ?
C22 C23 H23 126.8 . . ?
C22 C23 C24 106.4(2) . . ?
C24 C23 H23 126.8 . . ?
N9 C33 C32 118.7(2) . . ?
N9 C33 C34 112.5(2) . . ?
C34 C33 C32 128.9(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
N6 C24 C25 122.6(2) . . ?
N6 C24 C23 109.3(2) . . ?
C23 C24 C25 128.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
N1 N2 Zn1 111.73(14) . . ?
C4 N2 Zn1 140.07(17) . . ?
C4 N2 N1 107.34(19) . . ?
O1 C31 O2 121.0(2) . . ?
O1 C31 N7 130.8(2) . . ?
N7 C31 O2 108.22(19) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C3 C4 C5 129.0(2) . . ?
N2 C4 C3 109.1(2) . . ?
N2 C4 C5 121.7(2) . . ?
C32 N8 O2 103.24(18) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
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 N6 2.0512(18) . ?
Zn1 N7 1.9512(19) . ?
Zn1 N4 2.0374(19) . ?
Zn1 N2 2.021(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(3) . ?
C3 C4 1.406(3) . ?
N5 N6 1.384(3) . ?
N5 C22 1.357(3) . ?
N5 B1 1.565(3) . ?
O3 N9 1.416(2) . ?
O3 C39 1.374(3) . ?
O2 C31 1.384(3) . ?
O2 N8 1.428(3) . ?
N3 C12 1.364(3) . ?
N3 N4 1.379(2) . ?
N3 B1 1.545(3) . ?
N6 C24 1.349(3) . ?
N9 C33 1.319(3) . ?
O1 C31 1.221(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C37 C36 1.398(4) . ?
C25 C30 1.390(3) . ?
C25 C26 1.398(3) . ?
C25 C24 1.469(3) . ?
N7 C32 1.366(3) . ?
N7 C31 1.351(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.498(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(3) . ?
C5 C10 1.399(3) . ?
C5 C6 1.398(3) . ?
C5 C4 1.475(3) . ?
C32 C33 1.457(3) . ?
C32 N8 1.308(3) . ?
C12 C13 1.376(3) . ?
N4 C14 1.348(3) . ?
C22 C21 1.498(3) . ?
C22 C23 1.378(3) . ?
N1 C2 1.350(3) . ?
N1 B1 1.557(3) . ?
N1 N2 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.380(4) . ?
C28 C29 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 C15 1.468(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C17 C16 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.409(3) . ?
C35 C36 1.381(3) . ?
C39 C34 1.384(3) . ?
C39 C38 1.393(3) . ?
C34 C33 1.424(3) . ?
C38 H38 0.9500 . ?
C36 H36 0.9500 . ?
C15 C20 1.394(3) . ?
C15 C16 1.398(3) . ?
C2 C1 1.502(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C18 1.386(3) . ?
C8 H8 0.9500 . ?
B1 H1 1.0000 . ?
C23 H23 0.9500 . ?
C23 C24 1.404(3) . ?
C20 H20 0.9500 . ?
C18 H18 0.9500 . ?
N2 C4 1.340(3) . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
