#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558337.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_1558337
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 H36 B N9 O2 Zn, C H4 O'
_chemical_formula_sum            'C40 H40 B N9 O3 Zn'
_chemical_formula_weight         770.99
_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                92.104(6)
_cell_angle_beta                 105.552(4)
_cell_angle_gamma                103.261(9)
_cell_formula_units_Z            2
_cell_length_a                   11.652(4)
_cell_length_b                   12.368(4)
_cell_length_c                   13.917(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.17
_cell_volume                     1870.3(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0515
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.527
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.4898
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.9563. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0306
_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)+(0.0280P)²+1.1807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6707
_reflns_number_total             7674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_1a
_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_original_cell_volume        1870.4(10)
_cod_database_code               1558337
_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   0.946
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N10(H10), C6(H6), C3(H3), C10(H10A), C35(H35), C13(H13), C29(H29), C23(H23),
 C26(H26), C38(H38), C36(H36), C9(H9), C27(H27), C28(H28), C30(H30), C20(H20),
 C37(H37), C18(H18), C17(H17), C7(H7), C8(H8), C16(H16), C19(H19)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C40(H40A,H40B,H40C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_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 0.72709(2) 0.70675(2) 0.37934(2) 0.01302(6) Uani 1 1 d . . . . .
O2 O 0.80068(11) 0.86431(10) 0.31951(9) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.80093(13) 0.75692(12) 0.59398(10) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.73005(13) 0.78973(12) 0.50985(10) 0.0145(3) Uani 1 1 d . . . . .
N9 N 0.51687(14) 0.89324(12) 0.06939(11) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.71793(16) 0.89124(14) 0.53583(13) 0.0160(4) Uani 1 1 d . . . . .
N10 N 0.40757(14) 0.86953(13) -0.00321(11) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.3858 0.9150 -0.0479 0.025 Uiso 1 1 calc R . . . .
N7 N 0.71495(13) 0.88333(12) 0.23025(11) 0.0183(3) Uani 1 1 d . . . . .
C33 C 0.51559(16) 0.80408(14) 0.12094(13) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.90444(13) 0.68834(12) 0.42757(10) 0.0147(3) Uani 1 1 d . . . . .
O3 O 0.79369(13) 1.04622(12) 0.11450(12) 0.0355(4) Uani 1 1 d . . . . .
H3A H 0.7625 1.0002 0.1491 0.053 Uiso 1 1 calc GR . . . .
N3 N 0.72287(13) 0.55228(12) 0.52906(10) 0.0141(3) Uani 1 1 d . . . . .
O1 O 0.60413(11) 0.71047(10) 0.25599(9) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.64669(16) 0.95111(14) 0.46160(13) 0.0171(4) Uani 1 1 d . . . . .
C39 C 0.33561(16) 0.76729(15) 0.00125(13) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.67537(13) 0.54802(12) 0.42662(10) 0.0144(3) Uani 1 1 d . . . . .
C34 C 0.40274(16) 0.72080(15) 0.08166(13) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.53565(16) 0.89495(15) 0.39300(14) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.5035 0.8176 0.3955 0.025 Uiso 1 1 calc R . . . .
C2 C 0.83340(15) 0.83778(14) 0.67158(13) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.78191(16) 0.92412(15) 0.63696(13) 0.0181(4) Uani 1 1 d . . . . .
H3 H 0.7886 0.9922 0.6744 0.022 Uiso 1 1 calc R . . . .
N5 N 0.93378(13) 0.65876(12) 0.52420(10) 0.0145(3) Uani 1 1 d . . . . .
C10 C 0.69136(18) 1.06512(15) 0.45754(14) 0.0237(4) Uani 1 1 d . . . . .
H10A H 0.7663 1.1049 0.5044 0.028 Uiso 1 1 calc R . . . .
C35 C 0.35232(16) 0.61269(15) 0.10334(13) 0.0185(4) Uani 1 1 d . . . . .
H35 H 0.3965 0.5794 0.1568 0.022 Uiso 1 1 calc R . . . .
C13 C 0.58049(16) 0.39380(14) 0.48101(13) 0.0165(4) Uani 1 1 d . . . . .
H13 H 0.5261 0.3238 0.4814 0.020 Uiso 1 1 calc R . . . .
C29 C 1.11812(18) 0.77699(16) 0.17239(14) 0.0234(4) Uani 1 1 d . . . . .
H29 H 1.1947 0.8055 0.1592 0.028 Uiso 1 1 calc R . . . .
C32 C 0.61906(16) 0.79891(14) 0.20813(13) 0.0163(4) Uani 1 1 d . . . . .
C23 C 1.09607(16) 0.66524(14) 0.46921(13) 0.0164(4) Uani 1 1 d . . . . .
H23 H 1.1755 0.6623 0.4655 0.020 Uiso 1 1 calc R . . . .
C25 C 1.00371(16) 0.71492(14) 0.29062(13) 0.0151(3) Uani 1 1 d . . . . .
C24 C 1.00281(15) 0.69131(13) 0.39383(13) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.66527(16) 0.45983(14) 0.56267(13) 0.0161(4) Uani 1 1 d . . . . .
C26 C 0.89551(16) 0.69137(15) 0.21104(13) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.8188 0.6609 0.2234 0.022 Uiso 1 1 calc R . . . .
C38 C 0.21768(17) 0.71004(16) -0.05899(14) 0.0221(4) Uani 1 1 d . . . . .
H38 H 0.1729 0.7423 -0.1129 0.026 Uiso 1 1 calc R . . . .
C36 C 0.23718(17) 0.55711(16) 0.04469(14) 0.0226(4) Uani 1 1 d . . . . .
H36 H 0.2012 0.4845 0.0585 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6268(2) 1.12087(16) 0.38532(16) 0.0291(5) Uani 1 1 d . . . . .
H9 H 0.6581 1.1984 0.3828 0.035 Uiso 1 1 calc R . . . .
C27 C 0.89892(17) 0.71198(16) 0.11438(14) 0.0227(4) Uani 1 1 d . . . . .
H27 H 0.8246 0.6970 0.0614 0.027 Uiso 1 1 calc R . . . .
C14 C 0.59044(15) 0.45063(14) 0.39692(13) 0.0141(3) Uani 1 1 d . . . . .
C15 C 0.53168(15) 0.41145(14) 0.28993(13) 0.0149(3) Uani 1 1 d . . . . .
C28 C 1.01034(18) 0.75436(16) 0.09485(14) 0.0244(4) Uani 1 1 d . . . . .
H28 H 1.0126 0.7678 0.0285 0.029 Uiso 1 1 calc R . . . .
C1 C 0.91228(17) 0.82754(16) 0.77359(14) 0.0227(4) Uani 1 1 d . . . . .
H1A H 0.8827 0.7535 0.7936 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.9082 0.8851 0.8220 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.9976 0.8373 0.7719 0.034 Uiso 1 1 calc GR . . . .
C22 C 1.04954(15) 0.64473(14) 0.54993(13) 0.0159(4) Uani 1 1 d . . . . .
C30 C 1.11494(16) 0.75816(15) 0.26953(14) 0.0189(4) Uani 1 1 d . . . . .
H30 H 1.1895 0.7749 0.3224 0.023 Uiso 1 1 calc R . . . .
C20 C 0.58915(16) 0.45056(14) 0.21731(13) 0.0167(4) Uani 1 1 d . . . . .
H20 H 0.6648 0.5061 0.2370 0.020 Uiso 1 1 calc R . . . .
C37 C 0.17081(18) 0.60538(16) -0.03582(14) 0.0249(4) Uani 1 1 d . . . . .
H37 H 0.0916 0.5641 -0.0749 0.030 Uiso 1 1 calc R . . . .
C31 C 0.90912(17) 0.95293(16) 0.34403(15) 0.0252(4) Uani 1 1 d . . . . .
H31A H 0.8880 1.0239 0.3546 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.9471 0.9558 0.2890 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.9671 0.9402 0.4055 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.42835(18) 0.32712(17) 0.08777(15) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.3932 0.2981 0.0193 0.032 Uiso 1 1 calc R . . . .
C21 C 1.11041(17) 0.61342(16) 0.65044(13) 0.0213(4) Uani 1 1 d . . . . .
H21A H 1.1263 0.6757 0.7018 0.032 Uiso 1 1 calc GR . . . .
H21B H 1.1883 0.5967 0.6493 0.032 Uiso 1 1 calc GR . . . .
H21C H 1.0564 0.5474 0.6660 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.69629(18) 0.43992(15) 0.67095(13) 0.0210(4) Uani 1 1 d . . . . .
H11A H 0.7800 0.4296 0.6925 0.032 Uiso 1 1 calc GR . . . .
H11B H 0.6381 0.3728 0.6800 0.032 Uiso 1 1 calc GR . . . .
H11C H 0.6911 0.5043 0.7113 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.37072(18) 0.28722(17) 0.15951(16) 0.0289(5) Uani 1 1 d . . . . .
H17 H 0.2958 0.2308 0.1396 0.035 Uiso 1 1 calc R . . . .
C7 C 0.47161(18) 0.95099(17) 0.32114(15) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.3963 0.9117 0.2746 0.031 Uiso 1 1 calc R . . . .
C8 C 0.51694(19) 1.06393(17) 0.31690(15) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.4731 1.1021 0.2675 0.034 Uiso 1 1 calc R . . . .
C16 C 0.42122(17) 0.32884(15) 0.25963(15) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.3806 0.3011 0.3078 0.027 Uiso 1 1 calc R . . . .
C19 C 0.53761(17) 0.40967(15) 0.11713(14) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.5771 0.4382 0.0686 0.025 Uiso 1 1 calc R . . . .
C40 C 0.8077(2) 0.9877(2) 0.0302(2) 0.0460(6) Uani 1 1 d . . . . .
H40A H 0.7273 0.9424 -0.0099 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.8630 0.9391 0.0533 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.8426 1.0415 -0.0108 0.069 Uiso 1 1 calc GR . . . .
B1 B 0.83817(18) 0.64542(16) 0.58543(15) 0.0152(4) Uani 1 1 d . . . . .
H1 H 0.8747 0.6251 0.6538 0.018 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
N2 Zn1 O2 92.62(6) . . ?
N2 Zn1 N6 96.14(6) . . ?
N2 Zn1 N4 93.87(6) . . ?
N6 Zn1 O2 88.22(5) . . ?
N6 Zn1 N4 85.50(6) . . ?
O1 Zn1 O2 74.87(5) . . ?
O1 Zn1 N2 120.67(6) . . ?
O1 Zn1 N6 139.54(6) . . ?
O1 Zn1 N4 106.41(5) . . ?
N4 Zn1 O2 171.41(5) . . ?
N7 O2 Zn1 111.95(9) . . ?
C31 O2 Zn1 138.40(11) . . ?
C31 O2 N7 109.65(12) . . ?
N2 N1 B1 118.91(13) . . ?
C2 N1 N2 109.84(14) . . ?
C2 N1 B1 131.06(14) . . ?
N1 N2 Zn1 113.48(10) . . ?
C4 N2 Zn1 134.82(12) . . ?
C4 N2 N1 106.96(14) . . ?
C33 N9 N10 105.91(14) . . ?
N2 C4 C5 120.80(15) . . ?
N2 C4 C3 109.38(15) . . ?
C3 C4 C5 129.82(16) . . ?
N9 N10 H10 123.9 . . ?
N9 N10 C39 112.17(14) . . ?
C39 N10 H10 123.9 . . ?
C32 N7 O2 107.93(13) . . ?
N9 C33 C34 110.95(15) . . ?
N9 C33 C32 122.14(15) . . ?
C34 C33 C32 126.89(15) . . ?
N5 N6 Zn1 112.66(10) . . ?
C24 N6 Zn1 140.41(12) . . ?
C24 N6 N5 106.86(13) . . ?
C40 O3 H3A 109.5 . . ?
N4 N3 B1 119.99(13) . . ?
C12 N3 N4 109.89(14) . . ?
C12 N3 B1 129.53(14) . . ?
C32 O1 Zn1 118.43(11) . . ?
C6 C5 C4 121.03(16) . . ?
C6 C5 C10 118.75(17) . . ?
C10 C5 C4 120.20(16) . . ?
N10 C39 C34 106.65(15) . . ?
N10 C39 C38 130.99(17) . . ?
C34 C39 C38 122.35(17) . . ?
N3 N4 Zn1 110.03(10) . . ?
C14 N4 Zn1 140.81(12) . . ?
C14 N4 N3 106.73(13) . . ?
C39 C34 C33 104.31(15) . . ?
C39 C34 C35 119.73(16) . . ?
C35 C34 C33 135.94(16) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.65(17) . . ?
C7 C6 H6 119.7 . . ?
N1 C2 C3 107.51(15) . . ?
N1 C2 C1 122.71(16) . . ?
C3 C2 C1 129.78(16) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.31(15) . . ?
C2 C3 H3 126.8 . . ?
N6 N5 B1 120.37(13) . . ?
C22 N5 N6 109.62(14) . . ?
C22 N5 B1 130.00(14) . . ?
C5 C10 H10A 119.8 . . ?
C9 C10 C5 120.34(18) . . ?
C9 C10 H10A 119.8 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.83(17) . . ?
C36 C35 H35 121.1 . . ?
C12 C13 H13 126.9 . . ?
C12 C13 C14 106.28(15) . . ?
C14 C13 H13 126.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.27(17) . . ?
C30 C29 H29 119.9 . . ?
N7 C32 C33 117.00(15) . . ?
N7 C32 O1 126.49(16) . . ?
O1 C32 C33 116.50(15) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
C22 C23 C24 106.31(15) . . ?
C26 C25 C24 121.83(16) . . ?
C30 C25 C24 120.08(15) . . ?
C30 C25 C26 118.05(16) . . ?
N6 C24 C23 109.38(15) . . ?
N6 C24 C25 122.58(15) . . ?
C23 C24 C25 128.00(16) . . ?
N3 C12 C13 107.69(15) . . ?
N3 C12 C11 122.70(16) . . ?
C13 C12 C11 129.60(16) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.81(17) . . ?
C27 C26 H26 119.6 . . ?
C39 C38 H38 121.7 . . ?
C37 C38 C39 116.60(17) . . ?
C37 C38 H38 121.7 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.64(18) . . ?
C37 C36 H36 119.2 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.40(18) . . ?
C8 C9 H9 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.27(17) . . ?
C28 C27 H27 119.9 . . ?
N4 C14 C13 109.37(15) . . ?
N4 C14 C15 121.55(15) . . ?
C13 C14 C15 128.75(16) . . ?
C20 C15 C14 120.75(15) . . ?
C16 C15 C14 120.56(16) . . ?
C16 C15 C20 118.55(16) . . ?
C29 C28 C27 119.64(18) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
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 . . ?
N5 C22 C23 107.83(15) . . ?
N5 C22 C21 123.31(16) . . ?
C23 C22 C21 128.86(16) . . ?
C29 C30 C25 120.94(17) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.09(17) . . ?
C19 C20 H20 119.5 . . ?
C38 C37 C36 121.84(18) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.38(18) . . ?
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 . . ?
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 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.81(18) . . ?
C16 C17 H17 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.34(18) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.50(18) . . ?
C7 C8 H8 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.17(18) . . ?
C17 C16 H16 119.9 . . ?
C20 C19 C18 119.99(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 B1 N3 109.27(14) . . ?
N1 B1 N5 109.01(14) . . ?
N1 B1 H1 109.9 . . ?
N3 B1 N5 108.74(14) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 H1 109.9 . . ?
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 O2 2.2275(13) . ?
Zn1 N2 2.0413(15) . ?
Zn1 N6 2.0631(15) . ?
Zn1 O1 1.9284(12) . ?
Zn1 N4 2.1012(15) . ?
O2 N7 1.4354(18) . ?
O2 C31 1.421(2) . ?
N1 N2 1.3740(19) . ?
N1 C2 1.356(2) . ?
N1 B1 1.547(2) . ?
N2 C4 1.343(2) . ?
N9 N10 1.359(2) . ?
N9 C33 1.337(2) . ?
C4 C5 1.478(2) . ?
C4 C3 1.399(2) . ?
N10 H10 0.8800 . ?
N10 C39 1.361(2) . ?
N7 C32 1.300(2) . ?
C33 C34 1.429(2) . ?
C33 C32 1.479(2) . ?
N6 N5 1.3806(19) . ?
N6 C24 1.344(2) . ?
O3 H3A 0.8400 . ?
O3 C40 1.422(3) . ?
N3 N4 1.3783(19) . ?
N3 C12 1.354(2) . ?
N3 B1 1.551(2) . ?
O1 C32 1.303(2) . ?
C5 C6 1.394(3) . ?
C5 C10 1.395(3) . ?
C39 C34 1.407(2) . ?
C39 C38 1.409(3) . ?
N4 C14 1.341(2) . ?
C34 C35 1.410(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C2 C3 1.382(3) . ?
C2 C1 1.498(2) . ?
C3 H3 0.9500 . ?
N5 C22 1.353(2) . ?
N5 B1 1.559(2) . ?
C10 H10A 0.9500 . ?
C10 C9 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(2) . ?
C13 C14 1.405(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(3) . ?
C29 C30 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C23 C22 1.380(2) . ?
C25 C24 1.479(2) . ?
C25 C26 1.400(2) . ?
C25 C30 1.396(2) . ?
C12 C11 1.496(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.371(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.416(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C14 C15 1.473(2) . ?
C15 C20 1.398(2) . ?
C15 C16 1.397(2) . ?
C28 H28 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 C21 1.498(2) . ?
C30 H30 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.386(2) . ?
C37 H37 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.391(3) . ?
C18 C19 1.387(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
B1 H1 1.0000 . ?
