#------------------------------------------------------------------------------
#$Date: 2022-11-08 11:37:16 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106010.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_8106010
loop_
_publ_author_name
'Cui, Hao'
'Qiu, Si-Si'
'Yang, Tao'
_publ_section_title
;
 The crystal structure of
 poly[(μ3-2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine-k3N:N′:N′′)-(nitrato-k2O,O)-(nitrato-k1O)zinc(II)]
 - N,N-dimethylacetamide (1/2), C38H39N13O8Zn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1289
_journal_page_last               1292
_journal_paper_doi               10.1515/ncrs-2019-0415
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C30 H21 N11 O6 Zn, 2(C4 H9 N O)'
_chemical_formula_sum            'C38 H39 N13 O8 Zn'
_chemical_formula_weight         871.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.2280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0155(7)
_cell_length_b                   32.7011(14)
_cell_length_c                   9.8464(4)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.444
_cell_measurement_theta_min      2.998
_cell_volume                     3932.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         2.998
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       thin-block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0476
_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)+(0.0694P)²+2.1150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6818
_reflns_number_total             8932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0415_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106010
_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_min   0.768
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_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_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 0.82139(2) 0.12744(2) 0.61964(3) 0.02862(10) Uani 1 1 d . . . . .
O1 O 0.97706(17) 0.10602(7) 0.7864(2) 0.0471(5) Uani 1 1 d . . . . .
O2 O 1.0899(2) 0.06018(8) 0.7639(3) 0.0714(8) Uani 1 1 d . . . . .
O3 O 0.96667(19) 0.08646(7) 0.5743(2) 0.0526(6) Uani 1 1 d . . . . .
O4 O 0.65668(15) 0.14707(5) 0.49301(19) 0.0351(4) Uani 1 1 d . . . . .
O5 O 0.70634(18) 0.11881(6) 0.3260(2) 0.0475(5) Uani 1 1 d . . . . .
O6 O 0.53324(18) 0.13053(7) 0.2884(2) 0.0482(5) Uani 1 1 d . . . . .
N1 N 0.39222(17) 0.31523(6) 1.0576(2) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.26043(17) 0.32561(6) 1.1719(2) 0.0293(4) Uani 1 1 d . . . . .
N3 N 0.32662(17) 0.25832(6) 1.1548(2) 0.0278(4) Uani 1 1 d . . . . .
N4 N 0.68812(17) 0.17632(6) 0.9252(2) 0.0279(4) Uani 1 1 d . . . . .
N5 N 0.78247(17) 0.15033(6) 0.7977(2) 0.0287(4) Uani 1 1 d . . . . .
N6 N 0.30007(17) 0.50598(6) 0.9288(2) 0.0306(5) Uani 1 1 d . . . . .
N7 N 0.24597(18) 0.57003(6) 0.8862(2) 0.0332(5) Uani 1 1 d . . . . .
N8 N -0.02655(17) 0.22148(6) 1.4640(2) 0.0287(4) Uani 1 1 d . . . . .
N9 N -0.11531(17) 0.17769(6) 1.5543(2) 0.0318(5) Uani 1 1 d . . . . .
N10 N 1.0127(2) 0.08341(7) 0.7086(3) 0.0415(6) Uani 1 1 d . . . . .
N11 N 0.6315(2) 0.13166(6) 0.3663(2) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.3895(2) 0.27528(7) 1.0870(3) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.4633(2) 0.24852(7) 1.0398(3) 0.0266(5) Uani 1 1 d . . . . .
C3 C 0.4785(2) 0.20748(7) 1.0810(3) 0.0306(5) Uani 1 1 d . . . . .
H3 H 0.438210 0.195931 1.135680 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5518(2) 0.18352(7) 1.0430(3) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.562605 0.155687 1.072053 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6095(2) 0.20056(7) 0.9618(3) 0.0273(5) Uani 1 1 d . . . . .
C6 C 0.5937(2) 0.24121(7) 0.9169(3) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.632709 0.252444 0.859988 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5205(2) 0.26508(7) 0.9563(3) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.509222 0.292837 0.926309 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7731(2) 0.15397(8) 1.0206(3) 0.0345(6) Uani 1 1 d . . . . .
H8 H 0.788295 0.150281 1.121357 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8299(2) 0.13848(8) 0.9403(3) 0.0340(6) Uani 1 1 d . . . . .
H9 H 0.893373 0.121830 0.976858 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6970(2) 0.17307(7) 0.7923(3) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.648374 0.185427 0.706868 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3251(2) 0.33885(7) 1.1003(3) 0.0273(5) Uani 1 1 d . . . . .
C12 C 0.3205(2) 0.38269(7) 1.0609(3) 0.0286(5) Uani 1 1 d . . . . .
C13 C 0.2428(2) 0.40850(7) 1.0837(3) 0.0328(5) Uani 1 1 d . . . . .
H13 H 0.193664 0.398065 1.127641 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2365(2) 0.44935(7) 1.0429(3) 0.0340(6) Uani 1 1 d . . . . .
H14 H 0.183740 0.466879 1.059292 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3084(2) 0.46440(7) 0.9776(3) 0.0289(5) Uani 1 1 d . . . . .
C16 C 0.3866(2) 0.43900(7) 0.9557(3) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.436173 0.449467 0.912704 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3921(2) 0.39844(8) 0.9966(3) 0.0351(6) Uani 1 1 d . . . . .
H17 H 0.445347 0.381067 0.980807 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3541(3) 0.52259(8) 0.8445(4) 0.0489(8) Uani 1 1 d . . . . .
H18 H 0.405181 0.509190 0.810406 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3201(3) 0.56176(9) 0.8198(4) 0.0507(8) Uani 1 1 d . . . . .
H19 H 0.344165 0.580799 0.764297 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2359(2) 0.53590(7) 0.9511(3) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.189516 0.532661 1.006585 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2650(2) 0.28507(7) 1.1964(3) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.1927(2) 0.26862(7) 1.2712(3) 0.0278(5) Uani 1 1 d . . . . .
C23 C 0.1352(2) 0.29475(7) 1.3310(3) 0.0306(5) Uani 1 1 d . . . . .
H23 H 0.144927 0.323471 1.327475 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0636(2) 0.27938(8) 1.3956(3) 0.0321(5) Uani 1 1 d . . . . .
H24 H 0.025244 0.297457 1.436727 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0488(2) 0.23722(7) 1.3997(3) 0.0278(5) Uani 1 1 d . . . . .
C26 C 0.1058(2) 0.21056(7) 1.3411(3) 0.0310(5) Uani 1 1 d . . . . .
H26 H 0.095704 0.181846 1.344298 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1774(2) 0.22636(7) 1.2780(3) 0.0294(5) Uani 1 1 d . . . . .
H27 H 0.216898 0.208212 1.238791 0.035 Uiso 1 1 calc R U . . .
C28 C -0.0934(2) 0.24419(8) 1.5173(3) 0.0370(6) Uani 1 1 d . . . . .
H28 H -0.100216 0.273125 1.515926 0.044 Uiso 1 1 calc R U . . .
C29 C -0.1475(2) 0.21716(8) 1.5719(3) 0.0363(6) Uani 1 1 d . . . . .
H29 H -0.199612 0.224160 1.615756 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0426(2) 0.18129(8) 1.4897(3) 0.0315(5) Uani 1 1 d . . . . .
H30 H -0.006121 0.158976 1.464330 0.038 Uiso 1 1 calc R U . . .
O7 O 1.0042(18) 0.1197(7) 0.275(2) 0.048(2) Uani 0.65 1 d . . P A 1
N12 N 1.0880(4) 0.07909(13) 0.1608(4) 0.0490(9) Uani 0.65 1 d D . P A 1
C31 C 0.9467(5) 0.0494(2) 0.2486(10) 0.067(2) Uani 0.65 1 d D . P A 1
H31A H 0.967390 0.024609 0.208570 0.101 Uiso 0.65 1 calc R U P A 1
H31B H 0.958397 0.045236 0.351425 0.101 Uiso 0.65 1 calc R U P A 1
H31C H 0.869241 0.055490 0.196538 0.101 Uiso 0.65 1 calc R U P A 1
C32 C 1.0169(4) 0.08529(14) 0.2318(5) 0.0459(10) Uani 0.65 1 d D . P A 1
C33 C 1.0956(6) 0.0344(3) 0.1170(12) 0.071(2) Uani 0.65 1 d D . P A 1
H33A H 1.148283 0.032336 0.066409 0.106 Uiso 0.65 1 calc R U P A 1
H33B H 1.119806 0.017228 0.203896 0.106 Uiso 0.65 1 calc R U P A 1
H33C H 1.023488 0.025194 0.052898 0.106 Uiso 0.65 1 calc R U P A 1
C34 C 1.1545(8) 0.1128(3) 0.1472(8) 0.0487(17) Uani 0.65 1 d D . P A 1
H34A H 1.201618 0.103986 0.093727 0.073 Uiso 0.65 1 calc R U P A 1
H34B H 1.107195 0.135194 0.094815 0.073 Uiso 0.65 1 calc R U P A 1
H34C H 1.199955 0.122281 0.243698 0.073 Uiso 0.65 1 calc R U P A 1
O7' O 1.019(4) 0.1211(14) 0.258(5) 0.048(2) Uani 0.35 1 d . . P B 2
N12' N 1.0463(7) 0.0571(2) 0.1929(8) 0.0490(9) Uani 0.35 1 d . . P B 2
C31' C 1.1420(18) 0.1146(7) 0.121(2) 0.067(2) Uani 0.35 1 d . . P B 2
H31D H 1.175967 0.091570 0.089143 0.101 Uiso 0.35 1 calc R U P B 2
H31E H 1.096052 0.130068 0.037015 0.101 Uiso 0.35 1 calc R U P B 2
H31F H 1.199221 0.132505 0.184046 0.101 Uiso 0.35 1 calc R U P B 2
C32' C 1.0690(9) 0.0979(3) 0.2086(10) 0.0459(10) Uani 0.35 1 d . . P B 2
C33' C 0.9778(12) 0.0414(5) 0.2658(19) 0.071(2) Uani 0.35 1 d . . P B 2
H33D H 0.967069 0.011955 0.246937 0.106 Uiso 0.35 1 calc R U P B 2
H33E H 1.012239 0.045976 0.370102 0.106 Uiso 0.35 1 calc R U P B 2
H33F H 0.906692 0.055256 0.230604 0.106 Uiso 0.35 1 calc R U P B 2
C34' C 1.1277(13) 0.0378(5) 0.1188(19) 0.0487(17) Uani 0.35 1 d . . P B 2
H34D H 1.114284 0.008300 0.105312 0.073 Uiso 0.35 1 calc R U P B 2
H34E H 1.114770 0.050739 0.024603 0.073 Uiso 0.35 1 calc R U P B 2
H34F H 1.203757 0.042451 0.181360 0.073 Uiso 0.35 1 calc R U P B 2
O8 O 0.5155(2) 0.02625(8) 1.2263(3) 0.0706(7) Uani 1 1 d . . . . .
N13 N 0.4789(2) 0.06326(9) 1.0203(3) 0.0532(7) Uani 1 1 d . . . . .
C35 C 0.6557(3) 0.02942(11) 1.1235(4) 0.0587(9) Uani 1 1 d . . . . .
H35A H 0.665450 0.042259 1.038848 0.088 Uiso 1 1 calc R U . . .
H35B H 0.711729 0.039619 1.211803 0.088 Uiso 1 1 calc R U . . .
H35C H 0.662751 -0.000310 1.117724 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5430(3) 0.03977(10) 1.1268(4) 0.0495(8) Uani 1 1 d . . . . .
C37 C 0.5095(3) 0.07749(11) 0.8991(4) 0.0588(9) Uani 1 1 d . . . . .
H37A H 0.450261 0.094209 0.834406 0.088 Uiso 1 1 calc R U . . .
H37B H 0.576467 0.093930 0.935804 0.088 Uiso 1 1 calc R U . . .
H37C H 0.522515 0.053904 0.845821 0.088 Uiso 1 1 calc R U . . .
C38 C 0.3718(3) 0.07555(14) 1.0234(6) 0.0821(13) Uani 1 1 d . . . . .
H38A H 0.334595 0.092578 0.938706 0.123 Uiso 1 1 calc R U . . .
H38B H 0.327681 0.051150 1.021636 0.123 Uiso 1 1 calc R U . . .
H38C H 0.381368 0.091175 1.111835 0.123 Uiso 1 1 calc R U . . .
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'
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
N9 Zn1 N7 159.70(9) 1_654 2_646
N9 Zn1 N5 102.36(8) 1_654 .
N7 Zn1 N5 97.11(8) 2_646 .
N9 Zn1 O4 90.40(8) 1_654 .
N7 Zn1 O4 85.83(8) 2_646 .
N5 Zn1 O4 84.25(7) . .
N9 Zn1 O1 96.99(8) 1_654 .
N7 Zn1 O1 90.23(9) 2_646 .
N5 Zn1 O1 85.32(8) . .
O4 Zn1 O1 168.31(7) . .
N9 Zn1 O3 87.84(8) 1_654 .
N7 Zn1 O3 81.17(8) 2_646 .
N5 Zn1 O3 138.90(8) . .
O4 Zn1 O3 135.98(7) . .
O1 Zn1 O3 53.76(7) . .
N10 O1 Zn1 99.68(17) . .
N10 O3 Zn1 88.23(16) . .
N11 O4 Zn1 108.23(15) . .
C11 N1 C1 115.2(2) . .
C11 N2 C21 114.5(2) . .
C1 N3 C21 114.4(2) . .
C10 N4 C8 107.4(2) . .
C10 N4 C5 126.2(2) . .
C8 N4 C5 126.3(2) . .
C10 N5 C9 105.9(2) . .
C10 N5 Zn1 127.01(17) . .
C9 N5 Zn1 126.20(16) . .
C20 N6 C18 106.6(2) . .
C20 N6 C15 127.7(2) . .
C18 N6 C15 125.7(2) . .
C20 N7 C19 105.7(2) . .
C20 N7 Zn1 132.31(18) . 2_656
C19 N7 Zn1 121.98(17) . 2_656
C30 N8 C28 106.8(2) . .
C30 N8 C25 126.7(2) . .
C28 N8 C25 126.4(2) . .
C30 N9 C29 106.0(2) . .
C30 N9 Zn1 131.40(18) . 1_456
C29 N9 Zn1 122.59(17) . 1_456
O2 N10 O3 122.5(3) . .
O2 N10 O1 120.7(3) . .
O3 N10 O1 116.8(2) . .
O6 N11 O5 122.9(2) . .
O6 N11 O4 118.4(2) . .
O5 N11 O4 118.6(2) . .
N1 C1 N3 125.2(2) . .
N1 C1 C2 116.0(2) . .
N3 C1 C2 118.9(2) . .
C7 C2 C3 119.6(2) . .
C7 C2 C1 119.3(2) . .
C3 C2 C1 121.1(2) . .
C4 C3 C2 120.5(2) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.3(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 121.1(2) . .
C4 C5 N4 119.8(2) . .
C6 C5 N4 119.1(2) . .
C7 C6 C5 119.2(2) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C6 C7 C2 120.3(2) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 N4 105.7(2) . .
C9 C8 H8 127.1 . .
N4 C8 H8 127.1 . .
C8 C9 N5 110.3(2) . .
C8 C9 H9 124.9 . .
N5 C9 H9 124.9 . .
N5 C10 N4 110.8(2) . .
N5 C10 H10 124.6 . .
N4 C10 H10 124.6 . .
N1 C11 N2 125.1(2) . .
N1 C11 C12 116.6(2) . .
N2 C11 C12 118.3(2) . .
C17 C12 C13 119.1(2) . .
C17 C12 C11 120.3(2) . .
C13 C12 C11 120.6(2) . .
C14 C13 C12 120.6(2) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.4(2) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 120.3(2) . .
C16 C15 N6 119.4(2) . .
C14 C15 N6 120.2(2) . .
C17 C16 C15 119.8(2) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C12 120.8(2) . .
C16 C17 H17 119.6 . .
C12 C17 H17 119.6 . .
C19 C18 N6 106.3(2) . .
C19 C18 H18 126.8 . .
N6 C18 H18 126.8 . .
C18 C19 N7 110.0(2) . .
C18 C19 H19 125.0 . .
N7 C19 H19 125.0 . .
N7 C20 N6 111.4(2) . .
N7 C20 H20 124.3 . .
N6 C20 H20 124.3 . .
N3 C21 N2 125.5(2) . .
N3 C21 C22 117.7(2) . .
N2 C21 C22 116.8(2) . .
C23 C22 C27 118.6(2) . .
C23 C22 C21 120.9(2) . .
C27 C22 C21 120.4(2) . .
C24 C23 C22 120.9(2) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 119.5(2) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 120.5(2) . .
C26 C25 N8 120.1(2) . .
C24 C25 N8 119.4(2) . .
C27 C26 C25 119.3(2) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C22 121.1(2) . .
C26 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
C29 C28 N8 106.4(2) . .
C29 C28 H28 126.8 . .
N8 C28 H28 126.8 . .
C28 C29 N9 109.8(2) . .
C28 C29 H29 125.1 . .
N9 C29 H29 125.1 . .
N9 C30 N8 110.9(2) . .
N9 C30 H30 124.5 . .
N8 C30 H30 124.5 . .
C32 N12 C34 118.3(5) . .
C32 N12 C33 114.2(5) . .
C34 N12 C33 127.2(6) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O7 C32 N12 120.9(7) . .
O7 C32 C31 120.2(8) . .
N12 C32 C31 118.8(5) . .
N12 C33 H33A 109.5 . .
N12 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N12 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N12 C34 H34A 109.5 . .
N12 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N12 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32' N12' C33' 116.6(10) . .
C32' N12' C34' 106.6(10) . .
C33' N12' C34' 135.4(11) . .
C32' C31' H31D 109.5 . .
C32' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C32' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
O7' C32' N12' 122(2) . .
O7' C32' C31' 121(2) . .
N12' C32' C31' 115.1(12) . .
N12' C33' H33D 109.5 . .
N12' C33' H33E 109.5 . .
H33D C33' H33E 109.5 . .
N12' C33' H33F 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
N12' C34' H34D 109.5 . .
N12' C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
N12' C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
C36 N13 C37 123.6(3) . .
C36 N13 C38 118.9(3) . .
C37 N13 C38 117.5(3) . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O8 C36 N13 123.8(3) . .
O8 C36 C35 119.0(3) . .
N13 C36 C35 117.2(3) . .
N13 C37 H37A 109.5 . .
N13 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N13 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N13 C38 H38A 109.5 . .
N13 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N13 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N9 2.040(2) 1_654
Zn1 N7 2.064(2) 2_646
Zn1 N5 2.123(2) .
Zn1 O4 2.1712(19) .
Zn1 O1 2.234(2) .
Zn1 O3 2.481(2) .
O1 N10 1.262(3) .
O2 N10 1.227(3) .
O3 N10 1.253(3) .
O4 N11 1.279(3) .
O5 N11 1.245(3) .
O6 N11 1.244(3) .
N1 C11 1.338(3) .
N1 C1 1.341(3) .
N2 C11 1.343(3) .
N2 C21 1.345(3) .
N3 C1 1.342(3) .
N3 C21 1.343(3) .
N4 C10 1.357(3) .
N4 C8 1.386(3) .
N4 C5 1.435(3) .
N5 C10 1.324(3) .
N5 C9 1.379(3) .
N6 C20 1.353(3) .
N6 C18 1.371(3) .
N6 C15 1.434(3) .
N7 C20 1.315(3) .
N7 C19 1.367(3) .
N8 C30 1.368(3) .
N8 C28 1.379(3) .
N8 C25 1.434(3) .
N9 C30 1.315(3) .
N9 C29 1.386(3) .
C1 C2 1.487(3) .
C2 C7 1.395(3) .
C2 C3 1.396(3) .
C3 C4 1.383(3) .
C3 H3 0.9500 .
C4 C5 1.388(3) .
C4 H4 0.9500 .
C5 C6 1.394(3) .
C6 C7 1.388(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.354(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.481(3) .
C12 C17 1.394(3) .
C12 C13 1.394(3) .
C13 C14 1.389(3) .
C13 H13 0.9500 .
C14 C15 1.396(3) .
C14 H14 0.9500 .
C15 C16 1.387(3) .
C16 C17 1.381(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.350(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.483(3) .
C22 C23 1.393(3) .
C22 C27 1.401(3) .
C23 C24 1.391(3) .
C23 H23 0.9500 .
C24 C25 1.395(3) .
C24 H24 0.9500 .
C25 C26 1.393(3) .
C26 C27 1.386(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.351(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30 0.9500 .
O7 C32 1.24(2) .
N12 C32 1.353(7) .
N12 C34 1.437(8) .
N12 C33 1.536(7) .
C31 C32 1.531(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O7' C32' 1.21(4) .
N12' C32' 1.362(13) .
N12' C33' 1.421(19) .
N12' C34' 1.610(15) .
C31' C32' 1.58(2) .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
O8 C36 1.235(4) .
N13 C36 1.335(4) .
N13 C37 1.459(4) .
N13 C38 1.461(4) .
C35 C36 1.517(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
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
Zn1 O3 N10 O2 169.7(3) . . . .
Zn1 O3 N10 O1 -11.3(2) . . . .
Zn1 O1 N10 O2 -168.2(2) . . . .
Zn1 O1 N10 O3 12.8(3) . . . .
Zn1 O4 N11 O6 162.56(17) . . . .
Zn1 O4 N11 O5 -18.1(3) . . . .
C11 N1 C1 N3 -0.5(4) . . . .
C11 N1 C1 C2 179.8(2) . . . .
C21 N3 C1 N1 -1.3(3) . . . .
C21 N3 C1 C2 178.4(2) . . . .
N1 C1 C2 C7 -6.8(3) . . . .
N3 C1 C2 C7 173.5(2) . . . .
N1 C1 C2 C3 171.4(2) . . . .
N3 C1 C2 C3 -8.3(3) . . . .
C7 C2 C3 C4 1.7(4) . . . .
C1 C2 C3 C4 -176.5(2) . . . .
C2 C3 C4 C5 -0.7(4) . . . .
C3 C4 C5 C6 -0.7(4) . . . .
C3 C4 C5 N4 178.2(2) . . . .
C10 N4 C5 C4 132.5(3) . . . .
C8 N4 C5 C4 -51.7(4) . . . .
C10 N4 C5 C6 -48.6(3) . . . .
C8 N4 C5 C6 127.1(3) . . . .
C4 C5 C6 C7 1.1(4) . . . .
N4 C5 C6 C7 -177.8(2) . . . .
C5 C6 C7 C2 0.0(4) . . . .
C3 C2 C7 C6 -1.3(4) . . . .
C1 C2 C7 C6 176.9(2) . . . .
C10 N4 C8 C9 0.5(3) . . . .
C5 N4 C8 C9 -175.9(2) . . . .
N4 C8 C9 N5 -0.3(3) . . . .
C10 N5 C9 C8 0.1(3) . . . .
Zn1 N5 C9 C8 -169.52(18) . . . .
C9 N5 C10 N4 0.2(3) . . . .
Zn1 N5 C10 N4 169.71(15) . . . .
C8 N4 C10 N5 -0.4(3) . . . .
C5 N4 C10 N5 176.0(2) . . . .
C1 N1 C11 N2 2.2(4) . . . .
C1 N1 C11 C12 -176.0(2) . . . .
C21 N2 C11 N1 -1.7(4) . . . .
C21 N2 C11 C12 176.4(2) . . . .
N1 C11 C12 C17 -6.7(4) . . . .
N2 C11 C12 C17 175.0(2) . . . .
N1 C11 C12 C13 171.6(2) . . . .
N2 C11 C12 C13 -6.7(4) . . . .
C17 C12 C13 C14 0.1(4) . . . .
C11 C12 C13 C14 -178.2(2) . . . .
C12 C13 C14 C15 0.4(4) . . . .
C13 C14 C15 C16 -1.0(4) . . . .
C13 C14 C15 N6 177.2(2) . . . .
C20 N6 C15 C16 -174.0(3) . . . .
C18 N6 C15 C16 8.6(4) . . . .
C20 N6 C15 C14 7.8(4) . . . .
C18 N6 C15 C14 -169.6(3) . . . .
C14 C15 C16 C17 1.1(4) . . . .
N6 C15 C16 C17 -177.2(2) . . . .
C15 C16 C17 C12 -0.5(4) . . . .
C13 C12 C17 C16 -0.1(4) . . . .
C11 C12 C17 C16 178.2(2) . . . .
C20 N6 C18 C19 0.0(4) . . . .
C15 N6 C18 C19 177.9(3) . . . .
N6 C18 C19 N7 -0.1(4) . . . .
C20 N7 C19 C18 0.2(4) . . . .
Zn1 N7 C19 C18 177.7(2) 2_656 . . .
C19 N7 C20 N6 -0.2(3) . . . .
Zn1 N7 C20 N6 -177.39(18) 2_656 . . .
C18 N6 C20 N7 0.2(3) . . . .
C15 N6 C20 N7 -177.7(2) . . . .
C1 N3 C21 N2 1.9(4) . . . .
C1 N3 C21 C22 179.6(2) . . . .
C11 N2 C21 N3 -0.5(4) . . . .
C11 N2 C21 C22 -178.2(2) . . . .
N3 C21 C22 C23 173.2(2) . . . .
N2 C21 C22 C23 -8.9(4) . . . .
N3 C21 C22 C27 -9.4(3) . . . .
N2 C21 C22 C27 168.5(2) . . . .
C27 C22 C23 C24 -0.3(4) . . . .
C21 C22 C23 C24 177.2(2) . . . .
C22 C23 C24 C25 -0.5(4) . . . .
C23 C24 C25 C26 0.7(4) . . . .
C23 C24 C25 N8 -178.8(2) . . . .
C30 N8 C25 C26 7.5(4) . . . .
C28 N8 C25 C26 -175.5(2) . . . .
C30 N8 C25 C24 -173.0(2) . . . .
C28 N8 C25 C24 4.1(4) . . . .
C24 C25 C26 C27 -0.2(4) . . . .
N8 C25 C26 C27 179.3(2) . . . .
C25 C26 C27 C22 -0.6(4) . . . .
C23 C22 C27 C26 0.8(4) . . . .
C21 C22 C27 C26 -176.7(2) . . . .
C30 N8 C28 C29 -0.4(3) . . . .
C25 N8 C28 C29 -177.9(2) . . . .
N8 C28 C29 N9 0.2(3) . . . .
C30 N9 C29 C28 0.0(3) . . . .
Zn1 N9 C29 C28 -179.19(19) 1_456 . . .
C29 N9 C30 N8 -0.3(3) . . . .
Zn1 N9 C30 N8 178.84(17) 1_456 . . .
C28 N8 C30 N9 0.4(3) . . . .
C25 N8 C30 N9 178.0(2) . . . .
C34 N12 C32 O7 4.8(15) . . . .
C33 N12 C32 O7 178.8(15) . . . .
C34 N12 C32 C31 -179.3(6) . . . .
C33 N12 C32 C31 -5.3(7) . . . .
C33' N12' C32' O7' -13(3) . . . .
C34' N12' C32' O7' 178(3) . . . .
C33' N12' C32' C31' -177.9(12) . . . .
C34' N12' C32' C31' 13.5(15) . . . .
C37 N13 C36 O8 -176.8(3) . . . .
C38 N13 C36 O8 3.0(5) . . . .
C37 N13 C36 C35 3.1(5) . . . .
C38 N13 C36 C35 -177.1(3) . . . .
