#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002152.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_7002152
loop_
_publ_author_name
'Sarma, Rupam'
'Kalita, Dipjyoti'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Solvent induced reactivity of 3,5-dimethylpyrazole towards zinc (II)
 carboxylates
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7428
_journal_page_last               7436
_journal_paper_doi               10.1039/b905534g
_journal_year                    2009
_chemical_formula_sum            'C25 H28 N6 O9 Zn'
_chemical_formula_weight         621.90
_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                102.918(4)
_cell_angle_beta                 90.692(4)
_cell_angle_gamma                113.340(3)
_cell_formula_units_Z            4
_cell_length_a                   12.5156(11)
_cell_length_b                   13.3426(13)
_cell_length_c                   19.6335(19)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    296(2)
_cell_volume                     2915.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27296
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2505
_reflns_number_gt                6400
_reflns_number_total             12913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905534g.txt
_cod_data_source_block           znpnbdmpdmso_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002152
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.17467(5) 0.82256(5) 0.47414(3) 0.0458(2) Uani 1 1 d . . .
Zn2 Zn 0.67443(5) 0.81916(5) 0.97102(3) 0.0485(2) Uani 1 1 d . . .
N1 N 0.0496(4) 0.7156(4) 0.3943(2) 0.0514(11) Uani 1 1 d . . .
N2 N -0.0630(4) 0.7055(4) 0.3885(2) 0.0509(11) Uani 1 1 d . . .
H2 H -0.0910 0.7432 0.4187 0.061 Uiso 1 1 calc R . .
C16 C -0.1246(5) 0.6294(5) 0.3295(3) 0.0563(14) Uani 1 1 d . . .
C18 C 0.0587(6) 0.6416(5) 0.3378(3) 0.0629(16) Uani 1 1 d . . .
C17 C -0.0493(6) 0.5860(5) 0.2971(3) 0.0710(18) Uani 1 1 d . . .
H17 H -0.0675 0.5299 0.2556 0.085 Uiso 1 1 calc R . .
C15 C -0.2495(6) 0.6022(6) 0.3099(3) 0.0786(19) Uani 1 1 d . . .
H15A H -0.2726 0.6548 0.3410 0.118 Uiso 1 1 calc R . .
H15B H -0.2969 0.5272 0.3136 0.118 Uiso 1 1 calc R . .
H15C H -0.2600 0.6070 0.2624 0.118 Uiso 1 1 calc R . .
C19 C 0.1740(6) 0.6345(7) 0.3264(4) 0.094(2) Uani 1 1 d . . .
H19A H 0.2356 0.6993 0.3564 0.141 Uiso 1 1 calc R . .
H19B H 0.1876 0.6323 0.2782 0.141 Uiso 1 1 calc R . .
H19C H 0.1727 0.5674 0.3373 0.141 Uiso 1 1 calc R . .
C45 C 0.8269(6) 0.6314(5) 0.8429(3) 0.0621(16) Uani 1 1 d . . .
C46 C 0.7203(6) 0.5875(5) 0.8021(3) 0.0643(16) Uani 1 1 d . . .
H46 H 0.6979 0.5322 0.7600 0.077 Uiso 1 1 calc R . .
C47 C 0.6533(5) 0.6403(5) 0.8349(3) 0.0568(15) Uani 1 1 d . . .
C44 C 0.9352(7) 0.6093(6) 0.8341(4) 0.091(2) Uani 1 1 d . . .
H44A H 0.9945 0.6587 0.8721 0.136 Uiso 1 1 calc R . .
H44B H 0.9631 0.6226 0.7902 0.136 Uiso 1 1 calc R . .
H44C H 0.9172 0.5324 0.8343 0.136 Uiso 1 1 calc R . .
C48 C 0.5329(6) 0.6275(6) 0.8159(4) 0.081(2) Uani 1 1 d . . .
H48A H 0.4780 0.5541 0.8183 0.121 Uiso 1 1 calc R . .
H48B H 0.5260 0.6359 0.7690 0.121 Uiso 1 1 calc R . .
H48C H 0.5168 0.6840 0.8481 0.121 Uiso 1 1 calc R . .
C42 C 0.3715(6) 0.6288(5) 1.0481(4) 0.0698(18) Uani 1 1 d . . .
C40 C 0.5567(6) 0.6498(5) 1.0585(3) 0.0584(15) Uani 1 1 d . . .
C41 C 0.4468(7) 0.5943(5) 1.0764(4) 0.077(2) Uani 1 1 d . . .
H41 H 0.4271 0.5419 1.1035 0.093 Uiso 1 1 calc R . .
C39 C 0.6692(6) 0.6436(6) 1.0751(4) 0.0790(19) Uani 1 1 d . . .
H39A H 0.7194 0.6644 1.0395 0.119 Uiso 1 1 calc R . .
H39B H 0.6549 0.5680 1.0768 0.119 Uiso 1 1 calc R . .
H39C H 0.7063 0.6942 1.1199 0.119 Uiso 1 1 calc R . .
C43 C 0.2479(7) 0.6005(6) 1.0521(5) 0.109(3) Uani 1 1 d . . .
H43A H 0.2353 0.6685 1.0650 0.164 Uiso 1 1 calc R . .
H43B H 0.2215 0.5583 1.0869 0.164 Uiso 1 1 calc R . .
H43C H 0.2048 0.5560 1.0072 0.164 Uiso 1 1 calc R . .
C23 C 0.1491(5) 0.6420(5) 0.5540(3) 0.0559(14) Uani 1 1 d . . .
C22 C 0.2080(7) 0.5814(5) 0.5664(4) 0.079(2) Uani 1 1 d . . .
H22 H 0.1826 0.5250 0.5905 0.095 Uiso 1 1 calc R . .
C21 C 0.3108(6) 0.6164(5) 0.5377(3) 0.0684(17) Uani 1 1 d . . .
C20 C 0.4119(8) 0.5822(7) 0.5366(5) 0.120(3) Uani 1 1 d . . .
H20A H 0.4827 0.6447 0.5336 0.181 Uiso 1 1 calc R . .
H20B H 0.3979 0.5203 0.4966 0.181 Uiso 1 1 calc R . .
H20C H 0.4197 0.5597 0.5789 0.181 Uiso 1 1 calc R . .
C24 C 0.0336(6) 0.6392(6) 0.5735(3) 0.0722(18) Uani 1 1 d . . .
H24A H -0.0247 0.5972 0.5338 0.108 Uiso 1 1 calc R . .
H24B H 0.0385 0.7148 0.5876 0.108 Uiso 1 1 calc R . .
H24C H 0.0124 0.6038 0.6118 0.108 Uiso 1 1 calc R . .
C8 C 0.0324(5) 0.9204(4) 0.5534(3) 0.0481(13) Uani 1 1 d . . .
C9 C 0.0199(5) 0.9980(4) 0.6178(3) 0.0446(12) Uani 1 1 d . . .
C11 C 0.1002(5) 1.1316(5) 0.7309(3) 0.0532(14) Uani 1 1 d . . .
H11 H 0.1620 1.1718 0.7665 0.064 Uiso 1 1 calc R . .
C12 C -0.0058(5) 1.1398(4) 0.7372(2) 0.0475(12) Uani 1 1 d . . .
C14 C -0.0861(5) 1.0086(4) 0.6257(3) 0.0486(13) Uani 1 1 d . . .
H14 H -0.1489 0.9675 0.5908 0.058 Uiso 1 1 calc R . .
C13 C -0.0985(5) 1.0800(5) 0.6853(3) 0.0533(14) Uani 1 1 d . . .
H13 H -0.1690 1.0875 0.6901 0.064 Uiso 1 1 calc R . .
C10 C 0.1126(5) 1.0617(4) 0.6701(3) 0.0501(13) Uani 1 1 d . . .
H10 H 0.1846 1.0576 0.6645 0.060 Uiso 1 1 calc R . .
C1 C 0.3988(5) 0.9250(4) 0.4243(3) 0.0488(13) Uani 1 1 d . . .
C2 C 0.4766(5) 1.0074(4) 0.3844(2) 0.0446(12) Uani 1 1 d . . .
C6 C 0.6590(5) 1.0859(4) 0.3377(3) 0.0504(13) Uani 1 1 d . . .
H6 H 0.7335 1.0891 0.3306 0.060 Uiso 1 1 calc R . .
C5 C 0.6180(5) 1.1527(4) 0.3109(2) 0.0480(13) Uani 1 1 d . . .
C7 C 0.5884(5) 1.0151(5) 0.3749(3) 0.0494(13) Uani 1 1 d . . .
H7 H 0.6163 0.9711 0.3941 0.059 Uiso 1 1 calc R . .
C3 C 0.4379(5) 1.0772(5) 0.3583(3) 0.0577(14) Uani 1 1 d . . .
H3 H 0.3640 1.0750 0.3660 0.069 Uiso 1 1 calc R . .
C4 C 0.5088(5) 1.1502(5) 0.3205(3) 0.0569(14) Uani 1 1 d . . .
H4 H 0.4826 1.1962 0.3023 0.068 Uiso 1 1 calc R . .
C32 C 0.5321(5) 0.9187(5) 0.9189(3) 0.0550(14) Uani 1 1 d . . .
C35 C 0.4058(5) 1.0839(5) 0.8373(3) 0.0544(14) Uani 1 1 d . . .
H35 H 0.3353 1.0912 0.8331 0.065 Uiso 1 1 calc R . .
C33 C 0.5211(5) 0.9995(4) 0.8795(2) 0.0465(12) Uani 1 1 d . . .
C38 C 0.6157(5) 1.0622(5) 0.8481(3) 0.0551(14) Uani 1 1 d . . .
H38 H 0.6864 1.0554 0.8525 0.066 Uiso 1 1 calc R . .
C37 C 0.6048(5) 1.1344(5) 0.8106(3) 0.0554(14) Uani 1 1 d . . .
H37 H 0.6671 1.1756 0.7889 0.066 Uiso 1 1 calc R . .
C34 C 0.4177(5) 1.0123(5) 0.8751(3) 0.0516(13) Uani 1 1 d . . .
H34 H 0.3556 0.9727 0.8977 0.062 Uiso 1 1 calc R . .
C36 C 0.4990(5) 1.1440(4) 0.8061(3) 0.0494(13) Uani 1 1 d . . .
C25 C 0.9013(5) 0.9256(5) 1.0543(3) 0.0537(14) Uani 1 1 d . . .
C26 C 0.9778(5) 1.0087(4) 1.1200(3) 0.0466(12) Uani 1 1 d . . .
C30 C 1.1645(5) 1.0906(5) 1.1907(3) 0.0529(13) Uani 1 1 d . . .
H30 H 1.2411 1.0981 1.1981 0.064 Uiso 1 1 calc R . .
C29 C 1.1188(5) 1.1520(5) 1.2387(3) 0.0498(13) Uani 1 1 d . . .
C27 C 0.9373(5) 1.0727(5) 1.1678(3) 0.0541(14) Uani 1 1 d . . .
H27 H 0.8620 1.0679 1.1593 0.065 Uiso 1 1 calc R . .
C31 C 1.0906(5) 1.0178(5) 1.1315(3) 0.0500(13) Uani 1 1 d . . .
H31 H 1.1175 0.9739 1.0986 0.060 Uiso 1 1 calc R . .
C28 C 1.0073(5) 1.1444(5) 1.2285(3) 0.0563(14) Uani 1 1 d . . .
H28 H 0.9793 1.1867 1.2617 0.068 Uiso 1 1 calc R . .
O3 O 0.1326(3) 0.9195(3) 0.54844(18) 0.0570(10) Uani 1 1 d . . .
O4 O -0.0551(4) 0.8610(3) 0.5099(2) 0.0669(11) Uani 1 1 d . . .
O11 O -0.1139(4) 1.2174(5) 0.8066(2) 0.0995(17) Uani 1 1 d . . .
O12 O 0.0644(5) 1.2709(5) 0.8428(2) 0.1027(18) Uani 1 1 d . . .
O1 O 0.2985(3) 0.9253(3) 0.43225(19) 0.0572(10) Uani 1 1 d . . .
O2 O 0.4374(4) 0.8614(3) 0.4431(2) 0.0667(11) Uani 1 1 d . . .
O10 O 0.7888(4) 1.2274(4) 0.2597(3) 0.0888(15) Uani 1 1 d . . .
O9 O 0.6573(5) 1.2896(5) 0.2499(3) 0.1047(18) Uani 1 1 d . . .
O15 O 0.3893(4) 1.2208(4) 0.7566(3) 0.0875(14) Uani 1 1 d . . .
O16 O 0.5711(5) 1.2781(4) 0.7417(3) 0.0910(15) Uani 1 1 d . . .
O7 O 0.6330(3) 0.9161(3) 0.92487(19) 0.0614(10) Uani 1 1 d . . .
O8 O 0.4436(4) 0.8586(4) 0.9419(2) 0.0787(13) Uani 1 1 d . . .
O5 O 0.7979(3) 0.9214(3) 1.04642(19) 0.0608(10) Uani 1 1 d . . .
O6 O 0.9422(4) 0.8676(4) 1.0156(2) 0.0717(12) Uani 1 1 d . . .
O14 O 1.2931(5) 1.2310(4) 1.3146(2) 0.0924(15) Uani 1 1 d . . .
O13 O 1.1596(5) 1.2890(5) 1.3432(3) 0.1094(19) Uani 1 1 d . . .
N3 N 0.2137(4) 0.7169(4) 0.5182(2) 0.0495(11) Uani 1 1 d . . .
N4 N 0.3120(4) 0.6990(4) 0.5096(2) 0.0589(12) Uani 1 1 d . . .
H4A H 0.3685 0.7363 0.4885 0.071 Uiso 1 1 calc R . .
N10 N -0.0204(5) 1.2131(4) 0.8000(2) 0.0640(13) Uani 1 1 d . . .
N9 N 0.6939(5) 1.2273(4) 0.2702(2) 0.0615(13) Uani 1 1 d . . .
N5 N 0.5503(4) 0.7173(4) 1.0176(2) 0.0519(11) Uani 1 1 d . . .
N6 N 0.4382(4) 0.7028(4) 1.0136(2) 0.0598(12) Uani 1 1 d . . .
H6A H 0.4115 0.7377 0.9910 0.072 Uiso 1 1 calc R . .
N12 N 0.4851(5) 1.2198(4) 0.7654(2) 0.0626(13) Uani 1 1 d . . .
N7 N 0.7142(4) 0.7148(4) 0.8947(2) 0.0526(11) Uani 1 1 d . . .
N8 N 0.8202(4) 0.7069(4) 0.8980(2) 0.0530(11) Uani 1 1 d . . .
H8 H 0.8757 0.7461 0.9317 0.064 Uiso 1 1 calc R . .
N11 N 1.1967(5) 1.2296(5) 1.3037(3) 0.0678(14) Uani 1 1 d . . .
O18 O 0.1719(12) 0.8039(10) 0.9712(6) 0.251(6) Uiso 1 1 d . . .
C50 C 0.076(2) 0.7203(15) 0.9986(10) 0.289(10) Uiso 1 1 d . . .
H50A H 0.1025 0.7191 1.0444 0.434 Uiso 1 1 calc R . .
H50B H 0.0523 0.6469 0.9673 0.434 Uiso 1 1 calc R . .
H50C H 0.0103 0.7408 1.0020 0.434 Uiso 1 1 calc R . .
O17 O 0.6560(10) 0.7866(9) 0.4541(5) 0.203(4) Uiso 1 1 d . . .
C49 C 0.6982(9) 0.7178(8) 0.4788(4) 0.116(3) Uiso 1 1 d . . .
H49A H 0.7812 0.7447 0.4764 0.173 Uiso 1 1 calc R . .
H49B H 0.6601 0.6420 0.4503 0.173 Uiso 1 1 calc R . .
H49C H 0.6826 0.7193 0.5267 0.173 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'
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
O3 Zn1 O1 105.16(16) . . ?
O3 Zn1 N3 107.14(16) . . ?
O1 Zn1 N3 117.61(17) . . ?
O3 Zn1 N1 118.20(17) . . ?
O1 Zn1 N1 106.65(16) . . ?
N3 Zn1 N1 102.75(18) . . ?
O7 Zn2 O5 105.44(17) . . ?
O7 Zn2 N5 117.66(18) . . ?
O5 Zn2 N5 105.56(17) . . ?
O7 Zn2 N7 106.15(16) . . ?
O5 Zn2 N7 117.69(18) . . ?
N5 Zn2 N7 104.97(18) . . ?
C18 N1 N2 106.6(4) . . ?
C18 N1 Zn1 128.4(4) . . ?
N2 N1 Zn1 125.0(3) . . ?
C16 N2 N1 111.3(4) . . ?
N2 C16 C17 106.1(5) . . ?
N2 C16 C15 122.7(6) . . ?
C17 C16 C15 131.2(6) . . ?
N1 C18 C17 108.4(5) . . ?
N1 C18 C19 120.4(5) . . ?
C17 C18 C19 131.2(5) . . ?
C16 C17 C18 107.6(5) . . ?
N8 C45 C46 105.5(6) . . ?
N8 C45 C44 121.9(6) . . ?
C46 C45 C44 132.6(6) . . ?
C47 C46 C45 107.8(6) . . ?
N7 C47 C46 109.3(6) . . ?
N7 C47 C48 118.8(6) . . ?
C46 C47 C48 131.8(6) . . ?
N6 C42 C41 104.3(6) . . ?
N6 C42 C43 123.8(6) . . ?
C41 C42 C43 132.0(6) . . ?
N5 C40 C41 108.4(6) . . ?
N5 C40 C39 120.6(5) . . ?
C41 C40 C39 131.0(6) . . ?
C42 C41 C40 108.8(6) . . ?
C22 C23 N3 109.0(5) . . ?
C22 C23 C24 131.3(6) . . ?
N3 C23 C24 119.7(5) . . ?
C23 C22 C21 108.6(6) . . ?
N4 C21 C22 105.5(6) . . ?
N4 C21 C20 122.1(6) . . ?
C22 C21 C20 132.4(6) . . ?
O4 C8 O3 125.0(5) . . ?
O4 C8 C9 118.6(5) . . ?
O3 C8 C9 116.4(5) . . ?
C10 C9 C14 118.6(5) . . ?
C10 C9 C8 121.3(5) . . ?
C14 C9 C8 120.1(5) . . ?
C12 C11 C10 118.5(5) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 N10 119.1(5) . . ?
C11 C12 N10 119.5(5) . . ?
C13 C14 C9 120.5(5) . . ?
C12 C13 C14 119.6(5) . . ?
C9 C10 C11 121.3(5) . . ?
O2 C1 O1 126.6(5) . . ?
O2 C1 C2 117.4(5) . . ?
O1 C1 C2 115.9(5) . . ?
C7 C2 C3 118.8(5) . . ?
C7 C2 C1 120.0(5) . . ?
C3 C2 C1 121.2(5) . . ?
C7 C6 C5 118.9(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 N9 119.6(5) . . ?
C6 C5 N9 118.4(5) . . ?
C6 C7 C2 121.3(5) . . ?
C2 C3 C4 120.7(5) . . ?
C5 C4 C3 118.3(5) . . ?
O8 C32 O7 125.0(5) . . ?
O8 C32 C33 118.4(5) . . ?
O7 C32 C33 116.6(5) . . ?
C36 C35 C34 119.3(5) . . ?
C34 C33 C38 120.0(5) . . ?
C34 C33 C32 119.7(5) . . ?
C38 C33 C32 120.3(5) . . ?
C37 C38 C33 120.3(5) . . ?
C38 C37 C36 118.4(5) . . ?
C33 C34 C35 120.0(5) . . ?
C35 C36 C37 121.9(5) . . ?
C35 C36 N12 118.8(5) . . ?
C37 C36 N12 119.3(5) . . ?
O6 C25 O5 126.6(6) . . ?
O6 C25 C26 117.8(5) . . ?
O5 C25 C26 115.5(5) . . ?
C27 C26 C31 119.9(5) . . ?
C27 C26 C25 121.7(5) . . ?
C31 C26 C25 118.4(5) . . ?
C31 C30 C29 116.8(5) . . ?
C28 C29 C30 122.8(5) . . ?
C28 C29 N11 119.7(5) . . ?
C30 C29 N11 117.6(5) . . ?
C26 C27 C28 120.5(5) . . ?
C26 C31 C30 121.4(5) . . ?
C29 C28 C27 118.6(5) . . ?
C8 O3 Zn1 126.2(4) . . ?
C1 O1 Zn1 125.9(3) . . ?
C32 O7 Zn2 126.4(4) . . ?
C25 O5 Zn2 126.3(4) . . ?
N4 N3 C23 105.1(4) . . ?
N4 N3 Zn1 123.7(3) . . ?
C23 N3 Zn1 130.8(4) . . ?
C21 N4 N3 111.8(5) . . ?
O11 N10 O12 122.3(5) . . ?
O11 N10 C12 119.6(5) . . ?
O12 N10 C12 118.1(5) . . ?
O10 N9 O9 123.1(5) . . ?
O10 N9 C5 120.0(5) . . ?
O9 N9 C5 116.9(5) . . ?
N6 N5 C40 104.8(4) . . ?
N6 N5 Zn2 124.8(3) . . ?
C40 N5 Zn2 130.4(4) . . ?
N5 N6 C42 113.8(5) . . ?
O15 N12 O16 123.0(5) . . ?
O15 N12 C36 119.1(5) . . ?
O16 N12 C36 117.9(5) . . ?
C47 N7 N8 105.3(4) . . ?
C47 N7 Zn2 132.6(4) . . ?
N8 N7 Zn2 122.0(3) . . ?
C45 N8 N7 112.0(5) . . ?
O13 N11 O14 123.1(6) . . ?
O13 N11 C29 117.5(6) . . ?
O14 N11 C29 119.4(5) . . ?
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 O3 1.948(3) . ?
Zn1 O1 1.952(3) . ?
Zn1 N3 2.013(4) . ?
Zn1 N1 2.029(5) . ?
Zn2 O7 1.951(4) . ?
Zn2 O5 1.953(4) . ?
Zn2 N5 2.003(4) . ?
Zn2 N7 2.017(4) . ?
N1 C18 1.349(7) . ?
N1 N2 1.362(6) . ?
N2 C16 1.340(6) . ?
C16 C17 1.383(8) . ?
C16 C15 1.483(8) . ?
C18 C17 1.389(9) . ?
C18 C19 1.500(9) . ?
C45 N8 1.332(7) . ?
C45 C46 1.382(9) . ?
C45 C44 1.501(9) . ?
C46 C47 1.376(8) . ?
C47 N7 1.343(7) . ?
C47 C48 1.480(9) . ?
C42 N6 1.338(7) . ?
C42 C41 1.361(10) . ?
C42 C43 1.448(10) . ?
C40 N5 1.358(7) . ?
C40 C41 1.373(9) . ?
C40 C39 1.479(9) . ?
C23 C22 1.347(8) . ?
C23 N3 1.354(6) . ?
C23 C24 1.488(8) . ?
C22 C21 1.361(9) . ?
C21 N4 1.334(7) . ?
C21 C20 1.504(10) . ?
C8 O4 1.242(6) . ?
C8 O3 1.263(6) . ?
C8 C9 1.498(7) . ?
C9 C10 1.387(7) . ?
C9 C14 1.396(7) . ?
C11 C12 1.378(7) . ?
C11 C10 1.394(7) . ?
C12 C13 1.377(8) . ?
C12 N10 1.455(7) . ?
C14 C13 1.386(7) . ?
C1 O2 1.245(6) . ?
C1 O1 1.268(6) . ?
C1 C2 1.525(7) . ?
C2 C7 1.381(7) . ?
C2 C3 1.388(7) . ?
C6 C7 1.367(7) . ?
C6 C5 1.378(7) . ?
C5 C4 1.370(7) . ?
C5 N9 1.469(7) . ?
C3 C4 1.392(7) . ?
C32 O8 1.242(7) . ?
C32 O7 1.281(7) . ?
C32 C33 1.507(7) . ?
C35 C36 1.369(7) . ?
C35 C34 1.384(7) . ?
C33 C34 1.375(7) . ?
C33 C38 1.393(7) . ?
C38 C37 1.381(7) . ?
C37 C36 1.383(8) . ?
C36 N12 1.479(7) . ?
C25 O6 1.224(6) . ?
C25 O5 1.279(7) . ?
C25 C26 1.517(8) . ?
C26 C27 1.364(7) . ?
C26 C31 1.378(7) . ?
C30 C31 1.382(7) . ?
C30 C29 1.386(7) . ?
C29 C28 1.368(8) . ?
C29 N11 1.493(7) . ?
C27 C28 1.380(8) . ?
O11 N10 1.201(6) . ?
O12 N10 1.213(7) . ?
O10 N9 1.207(6) . ?
O9 N9 1.226(6) . ?
O15 N12 1.214(6) . ?
O16 N12 1.221(6) . ?
O14 N11 1.214(7) . ?
O13 N11 1.214(6) . ?
N3 N4 1.348(6) . ?
N5 N6 1.336(6) . ?
N7 N8 1.373(6) . ?
O18 C50 1.48(2) . ?
O17 C49 1.390(11) . ?
