#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016202.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_7016202
loop_
_publ_author_name
'Kumar, Mukesh'
'Papish, Elizabeth T.'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 Zinc complexes of Ttz(R,Me) with O and S donors reveal differences
 between Tp and Ttz ligands: acid stability and binding to H or an
 additional metal (Ttz(R,Me) =
 tris(3-R-5-methyl-1,2,4-triazolyl)borate; R = Ph, tBu).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7517
_journal_page_last               7533
_journal_paper_doi               10.1039/c1dt10429b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C32 H32 B N9 O2 Zn'
_chemical_formula_weight         650.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.551(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.670(8)
_cell_length_b                   16.257(7)
_cell_length_c                   10.399(4)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.47
_cell_volume                     3129(2)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22814
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.692
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+66.2866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2837
_reflns_number_gt                3742
_reflns_number_total             5511
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10429b.txt
_cod_data_source_block           09mz446_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1169(6) 0.5485(6) 0.2258(9) 0.023(2) Uani 1 1 d . . .
H1 H 0.0743 0.5650 0.2689 0.028 Uiso 1 1 calc R . .
C1 C 0.1254(6) 0.5435(6) 0.5336(10) 0.037(3) Uani 1 1 d . . .
H1A H 0.1198 0.6035 0.5302 0.055 Uiso 1 1 calc R . .
H1B H 0.1375 0.5261 0.6241 0.055 Uiso 1 1 calc R . .
H1C H 0.0801 0.5174 0.4962 0.055 Uiso 1 1 calc R . .
C2 C 0.1847(6) 0.5187(5) 0.4581(8) 0.026(2) Uani 1 1 d . . .
C3 C 0.2846(6) 0.4766(5) 0.4085(8) 0.027(2) Uani 1 1 d . . .
C4 C 0.3575(6) 0.4423(6) 0.4274(9) 0.030(2) Uani 1 1 d . . .
C5 C 0.3948(7) 0.4369(7) 0.5520(11) 0.044(3) Uani 1 1 d . . .
H5 H 0.3722 0.4556 0.6233 0.053 Uiso 1 1 calc R . .
C6 C 0.4633(7) 0.4052(7) 0.5746(11) 0.048(3) Uani 1 1 d . . .
H6 H 0.4879 0.4037 0.6606 0.058 Uiso 1 1 calc R . .
C7 C 0.4968(7) 0.3753(7) 0.4732(12) 0.046(3) Uani 1 1 d . . .
H7 H 0.5439 0.3522 0.4884 0.056 Uiso 1 1 calc R . .
C8 C 0.4600(7) 0.3799(8) 0.3493(12) 0.052(3) Uani 1 1 d . . .
H8 H 0.4827 0.3605 0.2786 0.062 Uiso 1 1 calc R . .
C9 C 0.3911(7) 0.4118(7) 0.3257(10) 0.045(3) Uani 1 1 d . . .
H9 H 0.3665 0.4129 0.2397 0.054 Uiso 1 1 calc R . .
C10 C 0.0629(6) 0.7350(5) 0.2073(10) 0.033(2) Uani 1 1 d . . .
H10A H 0.0470 0.7882 0.1697 0.049 Uiso 1 1 calc R . .
H10B H 0.0844 0.7428 0.2976 0.049 Uiso 1 1 calc R . .
H10C H 0.0214 0.6979 0.2042 0.049 Uiso 1 1 calc R . .
C11 C 0.1170(6) 0.6991(5) 0.1326(9) 0.027(2) Uani 1 1 d . . .
C12 C 0.1951(5) 0.6819(5) 0.0029(9) 0.027(2) Uani 1 1 d . . .
C13 C 0.2408(5) 0.6975(5) -0.0966(9) 0.028(2) Uani 1 1 d . . .
C14 C 0.2671(6) 0.7776(5) -0.1133(9) 0.031(2) Uani 1 1 d . . .
H14 H 0.2542 0.8212 -0.0600 0.038 Uiso 1 1 calc R . .
C15 C 0.3112(6) 0.7927(6) -0.2063(9) 0.032(2) Uani 1 1 d . . .
H15 H 0.3293 0.8467 -0.2155 0.039 Uiso 1 1 calc R . .
C16 C 0.3299(6) 0.7301(6) -0.2879(9) 0.037(3) Uani 1 1 d . . .
H16 H 0.3602 0.7411 -0.3524 0.044 Uiso 1 1 calc R . .
C17 C 0.3031(6) 0.6515(6) -0.2726(9) 0.035(2) Uani 1 1 d . . .
H17 H 0.3154 0.6082 -0.3268 0.043 Uiso 1 1 calc R . .
C18 C 0.2586(6) 0.6358(5) -0.1792(9) 0.030(2) Uani 1 1 d . . .
H18 H 0.2400 0.5819 -0.1713 0.036 Uiso 1 1 calc R . .
C19 C -0.0285(5) 0.4433(5) 0.1744(10) 0.031(2) Uani 1 1 d . . .
H19A H -0.0687 0.4114 0.1294 0.046 Uiso 1 1 calc R . .
H19B H -0.0410 0.5019 0.1707 0.046 Uiso 1 1 calc R . .
H19C H -0.0191 0.4257 0.2651 0.046 Uiso 1 1 calc R . .
C20 C 0.0365(6) 0.4299(5) 0.1113(10) 0.030(2) Uani 1 1 d . . .
C21 C 0.1108(6) 0.3826(5) -0.0071(9) 0.027(2) Uani 1 1 d . . .
C22 C 0.1424(5) 0.3355(5) -0.1056(10) 0.029(2) Uani 1 1 d . . .
C23 C 0.1347(6) 0.2490(5) -0.1072(9) 0.033(2) Uani 1 1 d . . .
H23 H 0.1079 0.2225 -0.0475 0.039 Uiso 1 1 calc R . .
C24 C 0.1666(6) 0.2036(6) -0.1966(10) 0.036(2) Uani 1 1 d . . .
H24 H 0.1623 0.1454 -0.1967 0.044 Uiso 1 1 calc R . .
C25 C 0.2048(6) 0.2410(6) -0.2861(10) 0.035(2) Uani 1 1 d . . .
H25 H 0.2270 0.2089 -0.3461 0.042 Uiso 1 1 calc R . .
C26 C 0.2101(6) 0.3270(6) -0.2867(9) 0.036(2) Uani 1 1 d . . .
H26 H 0.2347 0.3540 -0.3491 0.044 Uiso 1 1 calc R . .
C27 C 0.1790(6) 0.3724(5) -0.1952(9) 0.033(2) Uani 1 1 d . . .
H27 H 0.1834 0.4306 -0.1949 0.040 Uiso 1 1 calc R . .
C28 C 0.4377(6) 0.6196(6) -0.0113(11) 0.041(3) Uani 1 1 d . . .
H28A H 0.4101 0.6652 -0.0548 0.061 Uiso 1 1 calc R . .
H28B H 0.4725 0.5994 -0.0665 0.061 Uiso 1 1 calc R . .
H28C H 0.4634 0.6386 0.0715 0.061 Uiso 1 1 calc R . .
C29 C 0.3868(6) 0.5510(6) 0.0132(10) 0.031(2) Uani 1 1 d . . .
C30 C 0.3927(6) 0.4746(6) -0.0516(10) 0.038(2) Uani 1 1 d . . .
H30 H 0.4271 0.4707 -0.1111 0.045 Uiso 1 1 calc R . .
C31 C 0.3513(6) 0.4049(6) -0.0336(10) 0.033(2) Uani 1 1 d . . .
C32 C 0.3714(7) 0.3229(6) -0.0876(11) 0.044(3) Uani 1 1 d . . .
H32A H 0.4032 0.2929 -0.0211 0.067 Uiso 1 1 calc R . .
H32B H 0.3965 0.3320 -0.1634 0.067 Uiso 1 1 calc R . .
H32C H 0.3275 0.2906 -0.1133 0.067 Uiso 1 1 calc R . .
N1 N 0.2480(4) 0.4910(4) 0.5112(8) 0.0276(18) Uani 1 1 d . . .
N2 N 0.1806(4) 0.5220(4) 0.3293(7) 0.0246(17) Uani 1 1 d . . .
N3 N 0.2456(4) 0.4954(5) 0.2975(8) 0.0287(18) Uani 1 1 d . . .
N4 N 0.1501(5) 0.7389(4) 0.0440(7) 0.0292(19) Uani 1 1 d . . .
N5 N 0.1407(4) 0.6201(4) 0.1456(7) 0.0252(17) Uani 1 1 d . . .
N6 N 0.1912(4) 0.6093(4) 0.0619(7) 0.0233(17) Uani 1 1 d . . .
N7 N 0.0432(5) 0.3714(4) 0.0224(8) 0.0294(19) Uani 1 1 d . . .
N8 N 0.0974(4) 0.4745(4) 0.1345(7) 0.0262(18) Uani 1 1 d . . .
N9 N 0.1464(4) 0.4447(4) 0.0586(7) 0.0250(17) Uani 1 1 d . . .
O1 O 0.3417(4) 0.5657(4) 0.0883(6) 0.0304(15) Uani 1 1 d . . .
O2 O 0.2976(4) 0.4034(4) 0.0301(7) 0.0336(16) Uani 1 1 d . . .
Zn1 Zn 0.25154(6) 0.50058(6) 0.09844(10) 0.0247(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
N5 B1 N8 108.6(7) . . ?
N5 B1 N2 109.7(8) . . ?
N8 B1 N2 107.8(7) . . ?
N5 B1 H1 110.2 . . ?
N8 B1 H1 110.2 . . ?
N2 B1 H1 110.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 111.4(9) . . ?
N1 C2 C1 123.9(8) . . ?
N2 C2 C1 124.7(9) . . ?
N3 C3 N1 111.8(9) . . ?
N3 C3 C4 127.2(9) . . ?
N1 C3 C4 121.0(8) . . ?
C9 C4 C5 117.8(10) . . ?
C9 C4 C3 122.6(9) . . ?
C5 C4 C3 119.5(9) . . ?
C6 C5 C4 121.7(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.4(11) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 118.3(11) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 121.7(11) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 120.1(10) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 N5 110.6(8) . . ?
N4 C11 C10 125.5(8) . . ?
N5 C11 C10 124.0(8) . . ?
N6 C12 N4 112.6(8) . . ?
N6 C12 C13 123.8(8) . . ?
N4 C12 C13 123.6(8) . . ?
C18 C13 C14 118.4(9) . . ?
C18 C13 C12 121.8(8) . . ?
C14 C13 C12 119.8(8) . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.2(9) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 120.6(9) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 121.0(9) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 N7 110.7(9) . . ?
N8 C20 C19 124.7(9) . . ?
N7 C20 C19 124.7(9) . . ?
N9 C21 N7 113.6(8) . . ?
N9 C21 C22 122.1(9) . . ?
N7 C21 C22 124.3(8) . . ?
C27 C22 C23 119.3(9) . . ?
C27 C22 C21 122.1(8) . . ?
C23 C22 C21 118.7(9) . . ?
C24 C23 C22 119.2(10) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 121.5(9) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 119.0(10) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 119.3(10) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C22 C27 C26 121.7(8) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 124.4(9) . . ?
O1 C29 C28 117.2(9) . . ?
C30 C29 C28 118.4(9) . . ?
C31 C30 C29 124.4(10) . . ?
C31 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
O2 C31 C30 124.9(9) . . ?
O2 C31 C32 115.3(9) . . ?
C30 C31 C32 119.7(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 N1 C3 104.1(8) . . ?
C2 N2 N3 107.1(8) . . ?
C2 N2 B1 130.0(8) . . ?
N3 N2 B1 122.8(7) . . ?
C3 N3 N2 105.5(8) . . ?
C3 N3 Zn1 141.6(7) . . ?
N2 N3 Zn1 113.0(6) . . ?
C11 N4 C12 104.3(7) . . ?
C11 N5 N6 107.4(7) . . ?
C11 N5 B1 131.2(8) . . ?
N6 N5 B1 121.3(7) . . ?
C12 N6 N5 105.1(7) . . ?
C12 N6 Zn1 139.9(7) . . ?
N5 N6 Zn1 112.9(5) . . ?
C20 N7 C21 103.6(8) . . ?
C20 N8 N9 108.6(7) . . ?
C20 N8 B1 131.0(8) . . ?
N9 N8 B1 120.4(8) . . ?
C21 N9 N8 103.6(8) . . ?
C21 N9 Zn1 142.3(7) . . ?
N8 N9 Zn1 113.6(5) . . ?
C29 O1 Zn1 125.0(6) . . ?
C31 O2 Zn1 125.6(6) . . ?
O2 Zn1 O1 89.7(3) . . ?
O2 Zn1 N3 114.0(3) . . ?
O1 Zn1 N3 103.2(3) . . ?
O2 Zn1 N6 148.8(3) . . ?
O1 Zn1 N6 88.8(3) . . ?
N3 Zn1 N6 96.7(3) . . ?
O2 Zn1 N9 91.3(3) . . ?
O1 Zn1 N9 164.6(3) . . ?
N3 Zn1 N9 90.5(3) . . ?
N6 Zn1 N9 82.4(3) . . ?
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
B1 N5 1.531(12) . ?
B1 N8 1.547(11) . ?
B1 N2 1.556(13) . ?
B1 H1 1.0000 . ?
C1 C2 1.495(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.317(13) . ?
C2 N2 1.332(11) . ?
C3 N3 1.316(12) . ?
C3 N1 1.361(12) . ?
C3 C4 1.462(14) . ?
C4 C9 1.390(14) . ?
C4 C5 1.391(14) . ?
C5 C6 1.370(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(16) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.473(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.341(12) . ?
C11 N5 1.358(11) . ?
C12 N6 1.336(11) . ?
C12 N4 1.358(12) . ?
C12 C13 1.448(14) . ?
C13 C18 1.389(12) . ?
C13 C14 1.410(13) . ?
C14 C15 1.372(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.469(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N8 1.343(12) . ?
C20 N7 1.344(12) . ?
C21 N9 1.344(12) . ?
C21 N7 1.351(13) . ?
C21 C22 1.463(13) . ?
C22 C27 1.365(14) . ?
C22 C23 1.412(12) . ?
C23 C24 1.383(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.507(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O1 1.245(12) . ?
C29 C30 1.425(14) . ?
C30 C31 1.399(15) . ?
C30 H30 0.9500 . ?
C31 O2 1.271(12) . ?
C31 C32 1.512(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N2 N3 1.369(11) . ?
N3 Zn1 2.089(9) . ?
N5 N6 1.377(11) . ?
N6 Zn1 2.103(7) . ?
N8 N9 1.373(11) . ?
N9 Zn1 2.154(8) . ?
O1 Zn1 2.003(7) . ?
O2 Zn1 1.976(6) . ?
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
N3 C3 C4 C9 -11.3(15) . . . . ?
N1 C3 C4 C9 167.0(9) . . . . ?
N3 C3 C4 C5 171.0(10) . . . . ?
N1 C3 C4 C5 -10.7(14) . . . . ?
C9 C4 C5 C6 2.2(17) . . . . ?
C3 C4 C5 C6 180.0(10) . . . . ?
C4 C5 C6 C7 -1.8(18) . . . . ?
C5 C6 C7 C8 1.3(18) . . . . ?
C6 C7 C8 C9 -1.2(19) . . . . ?
C7 C8 C9 C4 1.6(19) . . . . ?
C5 C4 C9 C8 -2.0(17) . . . . ?
C3 C4 C9 C8 -179.8(10) . . . . ?
N6 C12 C13 C18 29.5(15) . . . . ?
N4 C12 C13 C18 -148.6(10) . . . . ?
N6 C12 C13 C14 -151.9(9) . . . . ?
N4 C12 C13 C14 30.0(15) . . . . ?
C18 C13 C14 C15 -2.2(15) . . . . ?
C12 C13 C14 C15 179.2(9) . . . . ?
C13 C14 C15 C16 1.3(15) . . . . ?
C14 C15 C16 C17 -0.3(16) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C16 C17 C18 C13 -1.4(16) . . . . ?
C14 C13 C18 C17 2.2(15) . . . . ?
C12 C13 C18 C17 -179.1(10) . . . . ?
N9 C21 C22 C27 -43.2(14) . . . . ?
N7 C21 C22 C27 133.6(10) . . . . ?
N9 C21 C22 C23 136.7(10) . . . . ?
N7 C21 C22 C23 -46.6(14) . . . . ?
C27 C22 C23 C24 2.2(16) . . . . ?
C21 C22 C23 C24 -177.6(9) . . . . ?
C22 C23 C24 C25 -1.2(16) . . . . ?
C23 C24 C25 C26 -0.9(16) . . . . ?
C24 C25 C26 C27 2.1(16) . . . . ?
C23 C22 C27 C26 -1.1(16) . . . . ?
C21 C22 C27 C26 178.7(10) . . . . ?
C25 C26 C27 C22 -1.0(17) . . . . ?
O1 C29 C30 C31 -3.7(17) . . . . ?
C28 C29 C30 C31 177.1(10) . . . . ?
C29 C30 C31 O2 8.9(18) . . . . ?
C29 C30 C31 C32 -168.6(10) . . . . ?
N2 C2 N1 C3 0.0(10) . . . . ?
C1 C2 N1 C3 -179.7(8) . . . . ?
N3 C3 N1 C2 0.5(10) . . . . ?
C4 C3 N1 C2 -178.0(8) . . . . ?
N1 C2 N2 N3 -0.5(10) . . . . ?
C1 C2 N2 N3 179.2(8) . . . . ?
N1 C2 N2 B1 178.5(8) . . . . ?
C1 C2 N2 B1 -1.8(14) . . . . ?
N5 B1 N2 C2 121.7(9) . . . . ?
N8 B1 N2 C2 -120.1(9) . . . . ?
N5 B1 N2 N3 -59.4(10) . . . . ?
N8 B1 N2 N3 58.8(10) . . . . ?
N1 C3 N3 N2 -0.8(10) . . . . ?
C4 C3 N3 N2 177.6(8) . . . . ?
N1 C3 N3 Zn1 176.9(7) . . . . ?
C4 C3 N3 Zn1 -4.7(16) . . . . ?
C2 N2 N3 C3 0.8(9) . . . . ?
B1 N2 N3 C3 -178.3(7) . . . . ?
C2 N2 N3 Zn1 -177.7(5) . . . . ?
B1 N2 N3 Zn1 3.2(9) . . . . ?
N5 C11 N4 C12 -0.2(10) . . . . ?
C10 C11 N4 C12 179.4(9) . . . . ?
N6 C12 N4 C11 0.0(11) . . . . ?
C13 C12 N4 C11 178.4(9) . . . . ?
N4 C11 N5 N6 0.3(10) . . . . ?
C10 C11 N5 N6 -179.3(9) . . . . ?
N4 C11 N5 B1 -175.4(9) . . . . ?
C10 C11 N5 B1 5.0(16) . . . . ?
N8 B1 N5 C11 125.7(10) . . . . ?
N2 B1 N5 C11 -116.6(10) . . . . ?
N8 B1 N5 N6 -49.5(11) . . . . ?
N2 B1 N5 N6 68.2(10) . . . . ?
N4 C12 N6 N5 0.1(11) . . . . ?
C13 C12 N6 N5 -178.2(9) . . . . ?
N4 C12 N6 Zn1 -160.8(7) . . . . ?
C13 C12 N6 Zn1 20.8(16) . . . . ?
C11 N5 N6 C12 -0.2(10) . . . . ?
B1 N5 N6 C12 176.0(8) . . . . ?
C11 N5 N6 Zn1 166.6(6) . . . . ?
B1 N5 N6 Zn1 -17.2(10) . . . . ?
N8 C20 N7 C21 -0.1(10) . . . . ?
C19 C20 N7 C21 179.9(9) . . . . ?
N9 C21 N7 C20 0.1(10) . . . . ?
C22 C21 N7 C20 -176.9(8) . . . . ?
N7 C20 N8 N9 0.0(10) . . . . ?
C19 C20 N8 N9 180.0(8) . . . . ?
N7 C20 N8 B1 179.3(8) . . . . ?
C19 C20 N8 B1 -0.8(15) . . . . ?
N5 B1 N8 C20 -124.2(10) . . . . ?
N2 B1 N8 C20 117.0(10) . . . . ?
N5 B1 N8 N9 55.0(11) . . . . ?
N2 B1 N8 N9 -63.8(10) . . . . ?
N7 C21 N9 N8 -0.2(10) . . . . ?
C22 C21 N9 N8 176.9(8) . . . . ?
N7 C21 N9 Zn1 170.6(7) . . . . ?
C22 C21 N9 Zn1 -12.3(15) . . . . ?
C20 N8 N9 C21 0.1(9) . . . . ?
B1 N8 N9 C21 -179.3(7) . . . . ?
C20 N8 N9 Zn1 -173.7(6) . . . . ?
B1 N8 N9 Zn1 6.9(9) . . . . ?
C30 C29 O1 Zn1 -17.9(14) . . . . ?
C28 C29 O1 Zn1 161.3(7) . . . . ?
C30 C31 O2 Zn1 8.8(15) . . . . ?
C32 C31 O2 Zn1 -173.7(7) . . . . ?
C31 O2 Zn1 O1 -20.9(8) . . . . ?
C31 O2 Zn1 N3 -125.2(8) . . . . ?
C31 O2 Zn1 N6 66.4(10) . . . . ?
C31 O2 Zn1 N9 143.7(8) . . . . ?
C29 O1 Zn1 O2 25.5(8) . . . . ?
C29 O1 Zn1 N3 140.1(8) . . . . ?
C29 O1 Zn1 N6 -123.3(8) . . . . ?
C29 O1 Zn1 N9 -68.3(13) . . . . ?
C3 N3 Zn1 O2 44.6(11) . . . . ?
N2 N3 Zn1 O2 -137.8(5) . . . . ?
C3 N3 Zn1 O1 -51.1(10) . . . . ?
N2 N3 Zn1 O1 126.6(5) . . . . ?
C3 N3 Zn1 N6 -141.4(10) . . . . ?
N2 N3 Zn1 N6 36.2(6) . . . . ?
C3 N3 Zn1 N9 136.2(10) . . . . ?
N2 N3 Zn1 N9 -46.2(6) . . . . ?
C12 N6 Zn1 O2 -60.2(12) . . . . ?
N5 N6 Zn1 O2 139.8(6) . . . . ?
C12 N6 Zn1 O1 27.3(10) . . . . ?
N5 N6 Zn1 O1 -132.7(6) . . . . ?
C12 N6 Zn1 N3 130.5(10) . . . . ?
N5 N6 Zn1 N3 -29.6(6) . . . . ?
C12 N6 Zn1 N9 -140.0(10) . . . . ?
N5 N6 Zn1 N9 60.0(6) . . . . ?
C21 N9 Zn1 O2 -14.5(10) . . . . ?
N8 N9 Zn1 O2 155.7(6) . . . . ?
C21 N9 Zn1 O1 79.1(15) . . . . ?
N8 N9 Zn1 O1 -110.7(10) . . . . ?
C21 N9 Zn1 N3 -128.5(10) . . . . ?
N8 N9 Zn1 N3 41.7(6) . . . . ?
C21 N9 Zn1 N6 134.8(10) . . . . ?
N8 N9 Zn1 N6 -55.0(6) . . . . ?
