#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016203.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_7016203
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            'C27 H41 B N10 O3 Zn'
_chemical_formula_weight         629.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.469(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9148(16)
_cell_length_b                   15.3546(16)
_cell_length_c                   14.7509(15)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      2.30
_cell_volume                     3064.9(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20152
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_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+0.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                5589
_reflns_number_total             7562
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10429b.txt
_cod_data_source_block           09mz220_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)/n
_cod_database_code               7016203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.79794(18) 0.85499(17) 0.63677(18) 0.0173(5) Uani 1 1 d . . .
H1 H 0.7794 0.8835 0.6912 0.021 Uiso 1 1 calc R . .
C1 C 0.63972(17) 1.01207(16) 0.59869(17) 0.0247(5) Uani 1 1 d . . .
H1A H 0.6648 1.0702 0.5893 0.037 Uiso 1 1 calc R . .
H1B H 0.6718 0.9911 0.6611 0.037 Uiso 1 1 calc R . .
H1C H 0.5681 1.0150 0.5925 0.037 Uiso 1 1 calc R . .
C2 C 0.66155(15) 0.95152(14) 0.52784(15) 0.0179(5) Uani 1 1 d . . .
C3 C 0.65743(15) 0.88801(14) 0.39971(15) 0.0171(5) Uani 1 1 d . . .
C4 C 0.62060(16) 0.86026(15) 0.29975(15) 0.0199(5) Uani 1 1 d . . .
C5 C 0.66009(19) 0.92261(16) 0.23595(17) 0.0278(6) Uani 1 1 d . . .
H5A H 0.6413 0.9824 0.2472 0.042 Uiso 1 1 calc R . .
H5B H 0.6320 0.9071 0.1707 0.042 Uiso 1 1 calc R . .
H5C H 0.7323 0.9182 0.2491 0.042 Uiso 1 1 calc R . .
C6 C 0.65199(18) 0.76653(15) 0.28693(16) 0.0233(5) Uani 1 1 d . . .
H6A H 0.7242 0.7636 0.2983 0.035 Uiso 1 1 calc R . .
H6B H 0.6226 0.7474 0.2231 0.035 Uiso 1 1 calc R . .
H6C H 0.6294 0.7285 0.3311 0.035 Uiso 1 1 calc R . .
C7 C 0.50753(17) 0.86352(18) 0.27525(17) 0.0292(6) Uani 1 1 d . . .
H7A H 0.4822 0.8275 0.3194 0.044 Uiso 1 1 calc R . .
H7B H 0.4823 0.8413 0.2119 0.044 Uiso 1 1 calc R . .
H7C H 0.4856 0.9238 0.2788 0.044 Uiso 1 1 calc R . .
C8 C 0.72060(19) 0.73731(16) 0.78522(17) 0.0259(5) Uani 1 1 d . . .
H8A H 0.7791 0.7375 0.8372 0.039 Uiso 1 1 calc R . .
H8B H 0.6701 0.6991 0.8003 0.039 Uiso 1 1 calc R . .
H8C H 0.6944 0.7966 0.7745 0.039 Uiso 1 1 calc R . .
C9 C 0.74823(16) 0.70496(15) 0.69966(16) 0.0191(5) Uani 1 1 d . . .
C10 C 0.77949(15) 0.62120(14) 0.59598(15) 0.0171(5) Uani 1 1 d . . .
C11 C 0.78831(17) 0.54065(15) 0.54004(16) 0.0211(5) Uani 1 1 d . . .
C12 C 0.72194(19) 0.55099(19) 0.44293(19) 0.0368(7) Uani 1 1 d . . .
H12A H 0.6543 0.5634 0.4479 0.055 Uiso 1 1 calc R . .
H12B H 0.7227 0.4970 0.4076 0.055 Uiso 1 1 calc R . .
H12C H 0.7461 0.5992 0.4107 0.055 Uiso 1 1 calc R . .
C13 C 0.89533(18) 0.52910(17) 0.53202(18) 0.0280(6) Uani 1 1 d . . .
H13A H 0.9145 0.5788 0.4984 0.042 Uiso 1 1 calc R . .
H13B H 0.9010 0.4752 0.4980 0.042 Uiso 1 1 calc R . .
H13C H 0.9389 0.5259 0.5945 0.042 Uiso 1 1 calc R . .
C14 C 0.7569(3) 0.46110(17) 0.5877(2) 0.0487(9) Uani 1 1 d . . .
H14A H 0.7985 0.4561 0.6510 0.073 Uiso 1 1 calc R . .
H14B H 0.7645 0.4087 0.5521 0.073 Uiso 1 1 calc R . .
H14C H 0.6876 0.4673 0.5907 0.073 Uiso 1 1 calc R . .
C15 C 0.95758(17) 0.95759(16) 0.78643(16) 0.0255(5) Uani 1 1 d . . .
H15A H 1.0170 0.9888 0.8192 0.038 Uiso 1 1 calc R . .
H15B H 0.9416 0.9119 0.8270 0.038 Uiso 1 1 calc R . .
H15C H 0.9022 0.9985 0.7700 0.038 Uiso 1 1 calc R . .
C16 C 0.97559(16) 0.91752(14) 0.70032(15) 0.0181(5) Uani 1 1 d . . .
C17 C 1.04323(15) 0.87362(14) 0.59375(15) 0.0166(4) Uani 1 1 d . . .
C18 C 1.12053(16) 0.85987(15) 0.53839(16) 0.0200(5) Uani 1 1 d . . .
C19 C 1.12733(17) 0.76339(15) 0.51286(18) 0.0250(5) Uani 1 1 d . . .
H19A H 1.1458 0.7286 0.5700 0.038 Uiso 1 1 calc R . .
H19B H 1.1774 0.7563 0.4764 0.038 Uiso 1 1 calc R . .
H19C H 1.0631 0.7437 0.4759 0.038 Uiso 1 1 calc R . .
C20 C 1.09257(18) 0.91559(16) 0.45017(17) 0.0273(6) Uani 1 1 d . . .
H20A H 1.0286 0.8963 0.4122 0.041 Uiso 1 1 calc R . .
H20B H 1.1432 0.9094 0.4142 0.041 Uiso 1 1 calc R . .
H20C H 1.0879 0.9768 0.4675 0.041 Uiso 1 1 calc R . .
C21 C 1.22093(17) 0.88941(18) 0.59651(18) 0.0299(6) Uani 1 1 d . . .
H21A H 1.2188 0.9520 0.6091 0.045 Uiso 1 1 calc R . .
H21B H 1.2719 0.8778 0.5621 0.045 Uiso 1 1 calc R . .
H21C H 1.2364 0.8574 0.6556 0.045 Uiso 1 1 calc R . .
C22 C 0.92064(16) 0.72549(15) 0.30524(16) 0.0192(5) Uani 1 1 d . . .
C23 C 0.90493(17) 0.80777(16) 0.26326(17) 0.0245(5) Uani 1 1 d . . .
H23 H 0.8810 0.8540 0.2947 0.029 Uiso 1 1 calc R . .
C24 C 0.92379(19) 0.82228(18) 0.17705(18) 0.0309(6) Uani 1 1 d . . .
H24 H 0.9117 0.8780 0.1486 0.037 Uiso 1 1 calc R . .
C25 C 0.96051(19) 0.75541(19) 0.13187(18) 0.0315(6) Uani 1 1 d . . .
C26 C 0.97843(19) 0.67432(18) 0.17205(17) 0.0301(6) Uani 1 1 d . . .
H26 H 1.0038 0.6289 0.1406 0.036 Uiso 1 1 calc R . .
C27 C 0.95941(17) 0.65959(15) 0.25766(17) 0.0232(5) Uani 1 1 d . . .
H27 H 0.9726 0.6038 0.2856 0.028 Uiso 1 1 calc R . .
N1 N 0.61320(13) 0.95149(12) 0.43852(13) 0.0201(4) Uani 1 1 d . . .
N2 N 0.73385(13) 0.89158(12) 0.54432(12) 0.0167(4) Uani 1 1 d . . .
N3 N 0.73273(13) 0.85143(12) 0.46012(12) 0.0167(4) Uani 1 1 d . . .
N4 N 0.74533(14) 0.62137(12) 0.67476(13) 0.0204(4) Uani 1 1 d . . .
N5 N 0.78203(13) 0.75510(12) 0.63970(12) 0.0164(4) Uani 1 1 d . . .
N6 N 0.80347(13) 0.70067(12) 0.57235(12) 0.0164(4) Uani 1 1 d . . .
N7 N 1.06080(13) 0.91991(12) 0.67354(13) 0.0188(4) Uani 1 1 d . . .
N8 N 0.90752(13) 0.87220(12) 0.63916(12) 0.0158(4) Uani 1 1 d . . .
N9 N 0.95073(13) 0.84332(11) 0.56940(12) 0.0156(4) Uani 1 1 d . . .
N10 N 0.9808(2) 0.7717(2) 0.04126(18) 0.0540(8) Uani 1 1 d . . .
O1 O 0.89999(12) 0.70640(10) 0.38550(11) 0.0229(4) Uani 1 1 d . . .
O2 O 0.9606(2) 0.8436(2) 0.00558(18) 0.0923(11) Uani 1 1 d . . .
O3 O 1.0179(2) 0.71346(19) 0.00422(17) 0.0847(10) Uani 1 1 d . . .
Zn1 Zn 0.851048(18) 0.769753(17) 0.473489(17) 0.01639(8) 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
N8 B1 N2 108.76(18) . . ?
N8 B1 N5 108.42(18) . . ?
N2 B1 N5 109.03(18) . . ?
N8 B1 H1 110.2 . . ?
N2 B1 H1 110.2 . . ?
N5 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 111.29(19) . . ?
N1 C2 C1 123.9(2) . . ?
N2 C2 C1 124.8(2) . . ?
N3 C3 N1 112.73(19) . . ?
N3 C3 C4 124.9(2) . . ?
N1 C3 C4 122.36(19) . . ?
C3 C4 C6 110.23(18) . . ?
C3 C4 C7 108.58(19) . . ?
C6 C4 C7 108.01(19) . . ?
C3 C4 C5 109.63(19) . . ?
C6 C4 C5 111.03(19) . . ?
C7 C4 C5 109.31(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 111.4(2) . . ?
N4 C9 C8 123.9(2) . . ?
N5 C9 C8 124.7(2) . . ?
N6 C10 N4 112.46(19) . . ?
N6 C10 C11 123.42(19) . . ?
N4 C10 C11 124.1(2) . . ?
C10 C11 C12 108.71(19) . . ?
C10 C11 C14 109.7(2) . . ?
C12 C11 C14 110.0(2) . . ?
C10 C11 C13 109.99(19) . . ?
C12 C11 C13 109.1(2) . . ?
C14 C11 C13 109.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N8 110.63(19) . . ?
N7 C16 C15 125.5(2) . . ?
N8 C16 C15 123.9(2) . . ?
N9 C17 N7 112.69(19) . . ?
N9 C17 C18 124.7(2) . . ?
N7 C17 C18 122.62(19) . . ?
C17 C18 C21 109.19(19) . . ?
C17 C18 C20 108.05(18) . . ?
C21 C18 C20 109.2(2) . . ?
C17 C18 C19 111.08(18) . . ?
C21 C18 C19 108.86(19) . . ?
C20 C18 C19 110.4(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 123.7(2) . . ?
O1 C22 C27 118.5(2) . . ?
C23 C22 C27 117.8(2) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 N10 119.9(3) . . ?
C24 C25 N10 119.2(2) . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.3(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C2 N1 C3 104.16(18) . . ?
C2 N2 N3 106.95(17) . . ?
C2 N2 B1 131.34(19) . . ?
N3 N2 B1 120.80(17) . . ?
C3 N3 N2 104.80(17) . . ?
C3 N3 Zn1 144.56(16) . . ?
N2 N3 Zn1 110.28(13) . . ?
C9 N4 C10 104.13(19) . . ?
C9 N5 N6 107.15(17) . . ?
C9 N5 B1 131.43(19) . . ?
N6 N5 B1 121.42(17) . . ?
C10 N6 N5 104.86(17) . . ?
C10 N6 Zn1 143.89(16) . . ?
N5 N6 Zn1 111.13(13) . . ?
C16 N7 C17 104.54(18) . . ?
C16 N8 N9 107.83(17) . . ?
C16 N8 B1 130.18(19) . . ?
N9 N8 B1 121.92(17) . . ?
C17 N9 N8 104.32(17) . . ?
C17 N9 Zn1 145.42(15) . . ?
N8 N9 Zn1 110.23(12) . . ?
O3 N10 O2 123.0(3) . . ?
O3 N10 C25 118.6(3) . . ?
O2 N10 C25 118.4(3) . . ?
C22 O1 Zn1 134.37(15) . . ?
O1 Zn1 N6 117.23(7) . . ?
O1 Zn1 N3 131.85(7) . . ?
N6 Zn1 N3 89.99(7) . . ?
O1 Zn1 N9 117.59(7) . . ?
N6 Zn1 N9 94.17(7) . . ?
N3 Zn1 N9 97.33(7) . . ?
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 N8 1.540(3) . ?
B1 N2 1.550(3) . ?
B1 N5 1.552(3) . ?
B1 H1 1.0000 . ?
C1 C2 1.482(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.332(3) . ?
C2 N2 1.343(3) . ?
C3 N3 1.331(3) . ?
C3 N1 1.349(3) . ?
C3 C4 1.505(3) . ?
C4 C6 1.529(3) . ?
C4 C7 1.531(3) . ?
C4 C5 1.531(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.488(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.333(3) . ?
C9 N5 1.338(3) . ?
C10 N6 1.333(3) . ?
C10 N4 1.354(3) . ?
C10 C11 1.508(3) . ?
C11 C12 1.521(3) . ?
C11 C14 1.523(3) . ?
C11 C13 1.531(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.484(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N7 1.335(3) . ?
C16 N8 1.341(3) . ?
C17 N9 1.337(3) . ?
C17 N7 1.348(3) . ?
C17 C18 1.509(3) . ?
C18 C21 1.528(3) . ?
C18 C20 1.530(3) . ?
C18 C19 1.537(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.315(3) . ?
C22 C23 1.401(3) . ?
C22 C27 1.408(3) . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 N10 1.450(3) . ?
C26 C27 1.368(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N2 N3 1.383(2) . ?
N3 Zn1 2.0423(18) . ?
N5 N6 1.383(2) . ?
N6 Zn1 2.0347(19) . ?
N8 N9 1.380(2) . ?
N9 Zn1 2.0705(18) . ?
N10 O3 1.223(3) . ?
N10 O2 1.227(3) . ?
O1 Zn1 1.8726(16) . ?
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 C6 21.8(3) . . . . ?
N1 C3 C4 C6 -155.2(2) . . . . ?
N3 C3 C4 C7 139.9(2) . . . . ?
N1 C3 C4 C7 -37.0(3) . . . . ?
N3 C3 C4 C5 -100.7(2) . . . . ?
N1 C3 C4 C5 82.3(3) . . . . ?
N6 C10 C11 C12 -60.9(3) . . . . ?
N4 C10 C11 C12 118.2(2) . . . . ?
N6 C10 C11 C14 178.8(2) . . . . ?
N4 C10 C11 C14 -2.1(3) . . . . ?
N6 C10 C11 C13 58.5(3) . . . . ?
N4 C10 C11 C13 -122.4(2) . . . . ?
N9 C17 C18 C21 -169.8(2) . . . . ?
N7 C17 C18 C21 11.3(3) . . . . ?
N9 C17 C18 C20 71.5(3) . . . . ?
N7 C17 C18 C20 -107.4(2) . . . . ?
N9 C17 C18 C19 -49.8(3) . . . . ?
N7 C17 C18 C19 131.4(2) . . . . ?
O1 C22 C23 C24 -176.9(2) . . . . ?
C27 C22 C23 C24 2.2(3) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C23 C24 C25 N10 -179.6(3) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
N10 C25 C26 C27 179.8(2) . . . . ?
C25 C26 C27 C22 0.8(4) . . . . ?
O1 C22 C27 C26 177.2(2) . . . . ?
C23 C22 C27 C26 -1.9(3) . . . . ?
N2 C2 N1 C3 0.8(2) . . . . ?
C1 C2 N1 C3 179.1(2) . . . . ?
N3 C3 N1 C2 -2.3(2) . . . . ?
C4 C3 N1 C2 175.0(2) . . . . ?
N1 C2 N2 N3 0.9(2) . . . . ?
C1 C2 N2 N3 -177.4(2) . . . . ?
N1 C2 N2 B1 -168.0(2) . . . . ?
C1 C2 N2 B1 13.8(4) . . . . ?
N8 B1 N2 C2 -121.4(2) . . . . ?
N5 B1 N2 C2 120.6(2) . . . . ?
N8 B1 N2 N3 71.1(2) . . . . ?
N5 B1 N2 N3 -47.0(3) . . . . ?
N1 C3 N3 N2 2.8(2) . . . . ?
C4 C3 N3 N2 -174.4(2) . . . . ?
N1 C3 N3 Zn1 -168.97(19) . . . . ?
C4 C3 N3 Zn1 13.8(4) . . . . ?
C2 N2 N3 C3 -2.2(2) . . . . ?
B1 N2 N3 C3 168.08(18) . . . . ?
C2 N2 N3 Zn1 172.75(13) . . . . ?
B1 N2 N3 Zn1 -17.0(2) . . . . ?
N5 C9 N4 C10 0.2(2) . . . . ?
C8 C9 N4 C10 -177.8(2) . . . . ?
N6 C10 N4 C9 0.4(2) . . . . ?
C11 C10 N4 C9 -178.8(2) . . . . ?
N4 C9 N5 N6 -0.7(2) . . . . ?
C8 C9 N5 N6 177.3(2) . . . . ?
N4 C9 N5 B1 179.1(2) . . . . ?
C8 C9 N5 B1 -2.9(4) . . . . ?
N8 B1 N5 C9 121.6(2) . . . . ?
N2 B1 N5 C9 -120.1(2) . . . . ?
N8 B1 N5 N6 -58.5(2) . . . . ?
N2 B1 N5 N6 59.7(2) . . . . ?
N4 C10 N6 N5 -0.8(2) . . . . ?
C11 C10 N6 N5 178.40(19) . . . . ?
N4 C10 N6 Zn1 -176.01(18) . . . . ?
C11 C10 N6 Zn1 3.2(4) . . . . ?
C9 N5 N6 C10 0.9(2) . . . . ?
B1 N5 N6 C10 -178.96(18) . . . . ?
C9 N5 N6 Zn1 177.87(13) . . . . ?
B1 N5 N6 Zn1 -2.0(2) . . . . ?
N8 C16 N7 C17 -0.5(2) . . . . ?
C15 C16 N7 C17 178.4(2) . . . . ?
N9 C17 N7 C16 0.6(2) . . . . ?
C18 C17 N7 C16 179.56(19) . . . . ?
N7 C16 N8 N9 0.3(2) . . . . ?
C15 C16 N8 N9 -178.7(2) . . . . ?
N7 C16 N8 B1 -176.7(2) . . . . ?
C15 C16 N8 B1 4.3(4) . . . . ?
N2 B1 N8 C16 120.6(2) . . . . ?
N5 B1 N8 C16 -121.0(2) . . . . ?
N2 B1 N8 N9 -56.1(2) . . . . ?
N5 B1 N8 N9 62.3(2) . . . . ?
N7 C17 N9 N8 -0.4(2) . . . . ?
C18 C17 N9 N8 -179.36(19) . . . . ?
N7 C17 N9 Zn1 -177.91(18) . . . . ?
C18 C17 N9 Zn1 3.1(4) . . . . ?
C16 N8 N9 C17 0.1(2) . . . . ?
B1 N8 N9 C17 177.37(18) . . . . ?
C16 N8 N9 Zn1 178.55(13) . . . . ?
B1 N8 N9 Zn1 -4.1(2) . . . . ?
C26 C25 N10 O3 -3.3(5) . . . . ?
C24 C25 N10 O3 176.3(3) . . . . ?
C26 C25 N10 O2 177.3(3) . . . . ?
C24 C25 N10 O2 -3.1(5) . . . . ?
C23 C22 O1 Zn1 -2.3(3) . . . . ?
C27 C22 O1 Zn1 178.67(16) . . . . ?
C22 O1 Zn1 N6 166.30(19) . . . . ?
C22 O1 Zn1 N3 48.9(2) . . . . ?
C22 O1 Zn1 N9 -82.5(2) . . . . ?
C10 N6 Zn1 O1 -13.1(3) . . . . ?
N5 N6 Zn1 O1 171.87(12) . . . . ?
C10 N6 Zn1 N3 125.5(3) . . . . ?
N5 N6 Zn1 N3 -49.52(13) . . . . ?
C10 N6 Zn1 N9 -137.1(2) . . . . ?
N5 N6 Zn1 N9 47.83(13) . . . . ?
C3 N3 Zn1 O1 -0.9(3) . . . . ?
N2 N3 Zn1 O1 -172.44(12) . . . . ?
C3 N3 Zn1 N6 -128.8(3) . . . . ?
N2 N3 Zn1 N6 59.68(14) . . . . ?
C3 N3 Zn1 N9 137.0(3) . . . . ?
N2 N3 Zn1 N9 -34.53(14) . . . . ?
C17 N9 Zn1 O1 8.8(3) . . . . ?
N8 N9 Zn1 O1 -168.65(12) . . . . ?
C17 N9 Zn1 N6 132.5(3) . . . . ?
N8 N9 Zn1 N6 -44.89(13) . . . . ?
C17 N9 Zn1 N3 -136.9(3) . . . . ?
N8 N9 Zn1 N3 45.63(14) . . . . ?
