#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:04:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179950 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024551.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_7024551
loop_
_publ_author_name
'Kumar, Mukesh'
'Papish, Elizabeth T.'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 New alkylzinc complexes with bulky tris(triazolyl)borate ligands:
 surprising water stability and reactivity.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              59
_journal_page_last               61
_journal_paper_doi               10.1039/b918328k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C29 H30 B N9 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C32 H37 B N9 Zn'
_chemical_formula_weight         623.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.471(2)
_cell_angle_beta                 98.118(2)
_cell_angle_gamma                111.511(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3851(14)
_cell_length_b                   12.2061(17)
_cell_length_c                   13.5126(19)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.651
_cell_measurement_theta_min      2.216
_cell_volume                     1565.8(4)
_computing_cell_refinement       'Apex2 v2008.2-4 '
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4 '
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15627
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0473
_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)+(0.0689P)²+1.1546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                6156
_reflns_number_total             7637
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b918328k.txt
_cod_data_source_block           09mz039_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024551
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.6300(3) 0.1413(2) 0.2365(2) 0.0222(5) Uani 1 1 d .
H1 H 0.7246 0.1493 0.2218 0.027 Uiso 1 1 calc R
C1 C 0.8048(3) 0.3612(2) 0.1317(2) 0.0323(6) Uani 1 1 d .
H1A H 0.7950 0.3045 0.0739 0.048 Uiso 1 1 calc R
H1B H 0.8664 0.3511 0.1893 0.048 Uiso 1 1 calc R
H1C H 0.8456 0.4422 0.1143 0.048 Uiso 1 1 calc R
C2 C 0.6644(3) 0.3399(2) 0.15816(18) 0.0239(5) Uani 1 1 d .
C3 C 0.4764(3) 0.3580(2) 0.18133(19) 0.0235(5) Uani 1 1 d .
C4 C 0.3717(3) 0.4122(2) 0.1850(2) 0.0252(5) Uani 1 1 d .
C5 C 0.3694(3) 0.4974(2) 0.1212(2) 0.0323(6) Uani 1 1 d .
H5 H 0.4327 0.5177 0.0748 0.039 Uiso 1 1 calc R
C6 C 0.2744(3) 0.5526(2) 0.1257(2) 0.0388(7) Uani 1 1 d .
H6 H 0.2735 0.6111 0.0826 0.047 Uiso 1 1 calc R
C7 C 0.1817(3) 0.5231(3) 0.1922(3) 0.0410(7) Uani 1 1 d .
H7 H 0.1162 0.5604 0.1943 0.049 Uiso 1 1 calc R
C8 C 0.1839(3) 0.4391(3) 0.2562(3) 0.0405(7) Uani 1 1 d .
H8 H 0.1201 0.4189 0.3022 0.049 Uiso 1 1 calc R
C9 C 0.2795(3) 0.3843(2) 0.2528(2) 0.0336(6) Uani 1 1 d .
H9 H 0.2816 0.3274 0.2973 0.040 Uiso 1 1 calc R
C10 C 0.6411(3) -0.0604(2) 0.0711(2) 0.0273(5) Uani 1 1 d .
H10A H 0.7021 0.0211 0.0651 0.041 Uiso 1 1 calc R
H10B H 0.6107 -0.1073 0.0046 0.041 Uiso 1 1 calc R
H10C H 0.6929 -0.0955 0.1167 0.041 Uiso 1 1 calc R
C11 C 0.5155(3) -0.0596(2) 0.11218(18) 0.0226(5) Uani 1 1 d .
C12 C 0.3088(2) -0.1087(2) 0.14064(18) 0.0216(5) Uani 1 1 d .
C13 C 0.1583(3) -0.1761(2) 0.1398(2) 0.0244(5) Uani 1 1 d .
C14 C 0.0631(3) -0.2107(3) 0.0494(2) 0.0325(6) Uani 1 1 d .
H14 H 0.0949 -0.1891 -0.0118 0.039 Uiso 1 1 calc R
C15 C -0.0781(3) -0.2768(3) 0.0484(3) 0.0406(7) Uani 1 1 d .
H15 H -0.1430 -0.2995 -0.0133 0.049 Uiso 1 1 calc R
C16 C -0.1241(3) -0.3094(3) 0.1367(3) 0.0406(7) Uani 1 1 d .
H16 H -0.2206 -0.3556 0.1357 0.049 Uiso 1 1 calc R
C17 C -0.0295(3) -0.2749(2) 0.2279(3) 0.0360(6) Uani 1 1 d .
H17 H -0.0617 -0.2976 0.2887 0.043 Uiso 1 1 calc R
C18 C 0.1118(3) -0.2074(2) 0.2297(2) 0.0285(5) Uani 1 1 d .
H18 H 0.1760 -0.1827 0.2917 0.034 Uiso 1 1 calc R
C19 C 0.8869(3) 0.2085(3) 0.4218(2) 0.0362(6) Uani 1 1 d .
H19A H 0.9284 0.2905 0.4070 0.054 Uiso 1 1 calc R
H19B H 0.8924 0.1546 0.3672 0.054 Uiso 1 1 calc R
H19C H 0.9385 0.1995 0.4853 0.054 Uiso 1 1 calc R
C20 C 0.7367(3) 0.1793(2) 0.4307(2) 0.0270(5) Uani 1 1 d .
C21 C 0.5527(3) 0.1571(2) 0.48915(18) 0.0229(5) Uani 1 1 d .
C22 C 0.4570(3) 0.1554(2) 0.55992(18) 0.0240(5) Uani 1 1 d .
C23 C 0.5097(3) 0.2199(2) 0.65514(19) 0.0279(5) Uani 1 1 d .
H23 H 0.6081 0.2623 0.6755 0.033 Uiso 1 1 calc R
C24 C 0.4185(3) 0.2223(2) 0.7203(2) 0.0324(6) Uani 1 1 d .
H24 H 0.4547 0.2664 0.7852 0.039 Uiso 1 1 calc R
C25 C 0.2751(3) 0.1608(3) 0.6910(2) 0.0340(6) Uani 1 1 d .
H25 H 0.2130 0.1632 0.7357 0.041 Uiso 1 1 calc R
C26 C 0.2222(3) 0.0961(3) 0.5972(2) 0.0333(6) Uani 1 1 d .
H26 H 0.1237 0.0542 0.5772 0.040 Uiso 1 1 calc R
C27 C 0.3124(3) 0.0919(2) 0.5318(2) 0.0284(5) Uani 1 1 d .
H27 H 0.2758 0.0457 0.4678 0.034 Uiso 1 1 calc R
C28 C 0.1383(2) 0.0879(2) 0.29811(19) 0.0241(5) Uani 1 1 d .
H28A H 0.0985 0.0124 0.3269 0.029 Uiso 1 1 calc R
H28B H 0.1392 0.1524 0.3466 0.029 Uiso 1 1 calc R
C29 C 0.0420(3) 0.0823(3) 0.2001(2) 0.0360(6) Uani 1 1 d .
H29A H 0.0818 0.1555 0.1696 0.054 Uiso 1 1 calc R
H29B H -0.0511 0.0736 0.2141 0.054 Uiso 1 1 calc R
H29C H 0.0334 0.0142 0.1535 0.054 Uiso 1 1 calc R
C30 C 0.5530(5) 0.4707(4) 0.4891(3) 0.0744(14) Uani 1 1 d .
H30A H 0.5890 0.4462 0.5523 0.089 Uiso 1 1 calc R
H30B H 0.5028 0.3985 0.4402 0.089 Uiso 1 1 calc R
C31 C 0.6757(6) 0.5533(4) 0.4476(4) 0.0810(15) Uani 1 1 d .
H31A H 0.7253 0.6265 0.4954 0.097 Uiso 1 1 calc R
H31B H 0.6409 0.5759 0.3830 0.097 Uiso 1 1 calc R
C32 C 0.7878(7) 0.4864(4) 0.4290(3) 0.101(2) Uani 1 1 d .
H32A H 0.8311 0.4732 0.4941 0.152 Uiso 1 1 calc R
H32B H 0.8611 0.5371 0.3951 0.152 Uiso 1 1 calc R
H32C H 0.7363 0.4101 0.3871 0.152 Uiso 1 1 calc R
N1 N 0.4680(2) 0.25600(18) 0.21562(16) 0.0228(4) Uani 1 1 d .
N2 N 0.5914(2) 0.24462(18) 0.20038(15) 0.0217(4) Uani 1 1 d .
N3 N 0.5957(2) 0.41174(19) 0.14414(16) 0.0259(4) Uani 1 1 d .
N4 N 0.3808(2) -0.00825(18) 0.19965(15) 0.0217(4) Uani 1 1 d .
N5 N 0.5160(2) 0.02295(18) 0.18218(15) 0.0215(4) Uani 1 1 d .
N6 N 0.3873(2) -0.14380(18) 0.08391(16) 0.0246(4) Uani 1 1 d .
N7 N 0.5104(2) 0.13434(18) 0.38980(15) 0.0223(4) Uani 1 1 d .
N8 N 0.6310(2) 0.14712(18) 0.35183(15) 0.0221(4) Uani 1 1 d .
N9 N 0.6923(2) 0.1853(2) 0.51732(17) 0.0276(5) Uani 1 1 d .
Zn1 Zn 0.33488(3) 0.11524(2) 0.28394(2) 0.02109(9) 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'
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
N2 B1 N5 108.63(19) . .
N2 B1 N8 106.88(19) . .
N5 B1 N8 109.91(19) . .
N2 B1 H1 110.4 . .
N5 B1 H1 110.4 . .
N8 B1 H1 110.4 . .
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 . .
N3 C2 N2 111.6(2) . .
N3 C2 C1 124.8(2) . .
N2 C2 C1 123.7(2) . .
N1 C3 N3 113.3(2) . .
N1 C3 C4 125.1(2) . .
N3 C3 C4 121.6(2) . .
C9 C4 C5 119.4(2) . .
C9 C4 C3 121.7(2) . .
C5 C4 C3 118.9(2) . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.3(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 120.1(3) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 119.9(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C4 C9 C8 120.4(3) . .
C4 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
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 . .
N6 C11 N5 111.3(2) . .
N6 C11 C10 123.4(2) . .
N5 C11 C10 125.2(2) . .
N4 C12 N6 113.4(2) . .
N4 C12 C13 122.4(2) . .
N6 C12 C13 124.1(2) . .
C14 C13 C18 119.9(2) . .
C14 C13 C12 120.3(2) . .
C18 C13 C12 119.8(2) . .
C15 C14 C13 120.2(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.2(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 120.1(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 119.5(3) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
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 . .
N9 C20 N8 111.8(2) . .
N9 C20 C19 124.1(2) . .
N8 C20 C19 124.1(2) . .
N7 C21 N9 113.2(2) . .
N7 C21 C22 122.9(2) . .
N9 C21 C22 124.0(2) . .
C23 C22 C27 119.3(2) . .
C23 C22 C21 120.0(2) . .
C27 C22 C21 120.6(2) . .
C24 C23 C22 119.9(3) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C26 C25 C24 120.1(3) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.2(3) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C26 C27 C22 120.2(3) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
C29 C28 Zn1 114.54(18) . .
C29 C28 H28A 108.6 . .
Zn1 C28 H28A 108.6 . .
C29 C28 H28B 108.6 . .
Zn1 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C30 112.5(5) . 2_666
C31 C30 H30A 109.1 . .
C30 C30 H30A 109.1 2_666 .
C31 C30 H30B 109.1 . .
C30 C30 H30B 109.1 2_666 .
H30A C30 H30B 107.8 . .
C30 C31 C32 110.1(4) . .
C30 C31 H31A 109.6 . .
C32 C31 H31A 109.6 . .
C30 C31 H31B 109.6 . .
C32 C31 H31B 109.6 . .
H31A C31 H31B 108.2 . .
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 . .
C3 N1 N2 104.14(19) . .
C3 N1 Zn1 141.57(17) . .
N2 N1 Zn1 114.28(15) . .
C2 N2 N1 107.3(2) . .
C2 N2 B1 131.0(2) . .
N1 N2 B1 121.53(19) . .
C2 N3 C3 103.7(2) . .
C12 N4 N5 104.70(19) . .
C12 N4 Zn1 136.50(17) . .
N5 N4 Zn1 117.74(15) . .
C11 N5 N4 107.34(19) . .
C11 N5 B1 133.6(2) . .
N4 N5 B1 118.94(19) . .
C11 N6 C12 103.2(2) . .
C21 N7 N8 104.43(19) . .
C21 N7 Zn1 138.81(17) . .
N8 N7 Zn1 115.72(15) . .
C20 N8 N7 107.0(2) . .
C20 N8 B1 131.6(2) . .
N7 N8 B1 120.77(19) . .
C20 N9 C21 103.6(2) . .
C28 Zn1 N4 120.91(9) . .
C28 Zn1 N7 131.53(9) . .
N4 Zn1 N7 87.35(8) . .
C28 Zn1 N1 125.66(9) . .
N4 Zn1 N1 91.25(8) . .
N7 Zn1 N1 87.97(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N2 1.542(3) .
B1 N5 1.549(3) .
B1 N8 1.555(3) .
B1 H1 1.0000 .
C1 C2 1.484(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N3 1.324(3) .
C2 N2 1.345(3) .
C3 N1 1.333(3) .
C3 N3 1.356(3) .
C3 C4 1.470(3) .
C4 C9 1.385(4) .
C4 C5 1.395(4) .
C5 C6 1.389(4) .
C5 H5 0.9500 .
C6 C7 1.377(5) .
C6 H6 0.9500 .
C7 C8 1.384(5) .
C7 H7 0.9500 .
C8 C9 1.389(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.490(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N6 1.334(3) .
C11 N5 1.337(3) .
C12 N4 1.318(3) .
C12 N6 1.353(3) .
C12 C13 1.473(3) .
C13 C14 1.393(4) .
C13 C18 1.393(4) .
C14 C15 1.388(4) .
C14 H14 0.9500 .
C15 C16 1.374(5) .
C15 H15 0.9500 .
C16 C17 1.398(5) .
C16 H16 0.9500 .
C17 C18 1.390(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.491(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N9 1.325(3) .
C20 N8 1.341(3) .
C21 N7 1.331(3) .
C21 N9 1.352(3) .
C21 C22 1.469(3) .
C22 C23 1.392(4) .
C22 C27 1.396(4) .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C24 C25 1.384(4) .
C24 H24 0.9500 .
C25 C26 1.377(4) .
C25 H25 0.9500 .
C26 C27 1.387(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.525(4) .
C28 Zn1 1.983(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.511(7) .
C30 C30 1.566(10) 2_666
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.685(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N1 N2 1.380(3) .
N1 Zn1 2.128(2) .
N4 N5 1.372(3) .
N4 Zn1 2.066(2) .
N7 N8 1.380(3) .
N7 Zn1 2.082(2) .
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
N1 C3 C4 C9 21.9(4) .
N3 C3 C4 C9 -156.0(3) .
N1 C3 C4 C5 -160.8(2) .
N3 C3 C4 C5 21.3(4) .
C9 C4 C5 C6 -0.5(4) .
C3 C4 C5 C6 -177.9(2) .
C4 C5 C6 C7 -0.5(4) .
C5 C6 C7 C8 0.8(5) .
C6 C7 C8 C9 -0.2(5) .
C5 C4 C9 C8 1.1(4) .
C3 C4 C9 C8 178.5(3) .
C7 C8 C9 C4 -0.8(5) .
N4 C12 C13 C14 128.0(3) .
N6 C12 C13 C14 -53.7(4) .
N4 C12 C13 C18 -53.3(3) .
N6 C12 C13 C18 125.0(3) .
C18 C13 C14 C15 -0.3(4) .
C12 C13 C14 C15 178.4(3) .
C13 C14 C15 C16 -0.7(4) .
C14 C15 C16 C17 0.9(5) .
C15 C16 C17 C18 0.0(4) .
C16 C17 C18 C13 -1.0(4) .
C14 C13 C18 C17 1.2(4) .
C12 C13 C18 C17 -177.6(2) .
N7 C21 C22 C23 -156.1(2) .
N9 C21 C22 C23 21.7(4) .
N7 C21 C22 C27 22.3(4) .
N9 C21 C22 C27 -159.9(2) .
C27 C22 C23 C24 -1.2(4) .
C21 C22 C23 C24 177.2(2) .
C22 C23 C24 C25 0.0(4) .
C23 C24 C25 C26 0.5(4) .
C24 C25 C26 C27 0.3(4) .
C25 C26 C27 C22 -1.5(4) .
C23 C22 C27 C26 1.9(4) .
C21 C22 C27 C26 -176.5(2) .
C30 C30 C31 C32 178.4(4) 2_666
N3 C3 N1 N2 0.8(3) .
C4 C3 N1 N2 -177.3(2) .
N3 C3 N1 Zn1 179.6(2) .
C4 C3 N1 Zn1 1.6(4) .
N3 C2 N2 N1 -0.6(3) .
C1 C2 N2 N1 179.0(2) .
N3 C2 N2 B1 -176.0(2) .
C1 C2 N2 B1 3.6(4) .
C3 N1 N2 C2 -0.1(3) .
Zn1 N1 N2 C2 -179.32(15) .
C3 N1 N2 B1 175.8(2) .
Zn1 N1 N2 B1 -3.4(3) .
N5 B1 N2 C2 -123.9(3) .
N8 B1 N2 C2 117.5(3) .
N5 B1 N2 N1 61.2(3) .
N8 B1 N2 N1 -57.3(3) .
N2 C2 N3 C3 1.0(3) .
C1 C2 N3 C3 -178.5(2) .
N1 C3 N3 C2 -1.1(3) .
C4 C3 N3 C2 177.0(2) .
N6 C12 N4 N5 -1.5(3) .
C13 C12 N4 N5 177.0(2) .
N6 C12 N4 Zn1 165.78(18) .
C13 C12 N4 Zn1 -15.7(4) .
N6 C11 N5 N4 -0.7(3) .
C10 C11 N5 N4 -179.8(2) .
N6 C11 N5 B1 -176.1(2) .
C10 C11 N5 B1 4.9(4) .
C12 N4 N5 C11 1.3(2) .
Zn1 N4 N5 C11 -168.81(15) .
C12 N4 N5 B1 177.4(2) .
Zn1 N4 N5 B1 7.3(3) .
N2 B1 N5 C11 111.1(3) .
N8 B1 N5 C11 -132.3(3) .
N2 B1 N5 N4 -63.8(3) .
N8 B1 N5 N4 52.8(3) .
N5 C11 N6 C12 -0.1(3) .
C10 C11 N6 C12 178.9(2) .
N4 C12 N6 C11 1.0(3) .
C13 C12 N6 C11 -177.4(2) .
N9 C21 N7 N8 0.9(3) .
C22 C21 N7 N8 179.0(2) .
N9 C21 N7 Zn1 -166.14(19) .
C22 C21 N7 Zn1 11.9(4) .
N9 C20 N8 N7 1.6(3) .
C19 C20 N8 N7 -176.6(2) .
N9 C20 N8 B1 172.2(2) .
C19 C20 N8 B1 -6.1(4) .
C21 N7 N8 C20 -1.5(2) .
Zn1 N7 N8 C20 169.09(16) .
C21 N7 N8 B1 -173.3(2) .
Zn1 N7 N8 B1 -2.7(3) .
N2 B1 N8 C20 -107.7(3) .
N5 B1 N8 C20 134.6(3) .
N2 B1 N8 N7 61.8(3) .
N5 B1 N8 N7 -55.9(3) .
N8 C20 N9 C21 -1.0(3) .
C19 C20 N9 C21 177.2(3) .
N7 C21 N9 C20 0.0(3) .
C22 C21 N9 C20 -178.0(2) .
C29 C28 Zn1 N4 -64.2(2) .
C29 C28 Zn1 N7 178.50(17) .
C29 C28 Zn1 N1 53.2(2) .
C12 N4 Zn1 C28 5.6(3) .
N5 N4 Zn1 C28 171.68(16) .
C12 N4 Zn1 N7 143.9(2) .
N5 N4 Zn1 N7 -50.08(17) .
C12 N4 Zn1 N1 -128.2(2) .
N5 N4 Zn1 N1 37.84(17) .
C21 N7 Zn1 C28 -16.8(3) .
N8 N7 Zn1 C28 177.11(15) .
C21 N7 Zn1 N4 -147.1(3) .
N8 N7 Zn1 N4 46.87(16) .
C21 N7 Zn1 N1 121.6(3) .
N8 N7 Zn1 N1 -44.48(16) .
C3 N1 Zn1 C28 11.3(3) .
N2 N1 Zn1 C28 -169.93(15) .
C3 N1 Zn1 N4 141.7(3) .
N2 N1 Zn1 N4 -39.53(16) .
C3 N1 Zn1 N7 -131.0(3) .
N2 N1 Zn1 N7 47.77(16) .
