#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002153.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_7002153
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            'C24 H24 N6 O9 Zn'
_chemical_formula_weight         605.86
_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                 93.779(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1934(6)
_cell_length_b                   19.9578(14)
_cell_length_c                   23.6281(16)
_cell_measurement_temperature    296(2)
_cell_volume                     5737.5(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57413
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         14065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+1.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                5593
_reflns_number_total             14065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905534g.txt
_cod_data_source_block           znnbadmpac_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002153
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
C1 C 0.6930(3) 0.48684(18) 0.28541(16) 0.0552(9) Uani 1 1 d . . .
C2 C 0.7253(3) 0.53956(17) 0.24385(14) 0.0492(9) Uani 1 1 d . . .
C3 C 0.6486(3) 0.57374(18) 0.20913(17) 0.0630(11) Uani 1 1 d . . .
H3 H 0.5744 0.5636 0.2106 0.076 Uiso 1 1 calc R . .
C4 C 0.6806(3) 0.62266(18) 0.17226(16) 0.0627(10) Uani 1 1 d . . .
H4A H 0.6287 0.6457 0.1491 0.075 Uiso 1 1 calc R . .
C5 C 0.7896(3) 0.63634(17) 0.17068(15) 0.0504(9) Uani 1 1 d . . .
C6 C 0.8682(3) 0.60345(18) 0.20462(16) 0.0576(10) Uani 1 1 d . . .
H6A H 0.9421 0.6141 0.2031 0.069 Uiso 1 1 calc R . .
C7 C 0.8358(3) 0.55481(18) 0.24067(15) 0.0564(9) Uani 1 1 d . . .
H7 H 0.8884 0.5317 0.2633 0.068 Uiso 1 1 calc R . .
C8 C 0.3184(3) 0.35096(19) 0.29034(16) 0.0573(10) Uani 1 1 d . . .
C9 C 0.2716(3) 0.29987(17) 0.24903(14) 0.0503(9) Uani 1 1 d . . .
C10 C 0.3380(3) 0.26039(19) 0.21712(16) 0.0590(10) Uani 1 1 d . . .
H10 H 0.4138 0.2662 0.2208 0.071 Uiso 1 1 calc R . .
C11 C 0.2940(3) 0.21262(18) 0.18000(16) 0.0606(10) Uani 1 1 d . . .
H11 H 0.3390 0.1853 0.1596 0.073 Uiso 1 1 calc R . .
C12 C 0.1809(3) 0.20666(17) 0.17411(16) 0.0546(9) Uani 1 1 d . . .
C13 C 0.1126(3) 0.24526(18) 0.20446(16) 0.0589(10) Uani 1 1 d . . .
H13 H 0.0367 0.2401 0.1997 0.071 Uiso 1 1 calc R . .
C14 C 0.1579(3) 0.29148(18) 0.24190(15) 0.0559(9) Uani 1 1 d . . .
H14 H 0.1122 0.3177 0.2629 0.067 Uiso 1 1 calc R . .
C15 C 0.1724(4) 0.5198(3) 0.4502(2) 0.1148(19) Uani 1 1 d . . .
H15A H 0.1267 0.5007 0.4198 0.172 Uiso 1 1 calc R . .
H15B H 0.1509 0.5654 0.4561 0.172 Uiso 1 1 calc R . .
H15C H 0.1643 0.4945 0.4843 0.172 Uiso 1 1 calc R . .
C16 C 0.2895(3) 0.5178(2) 0.43565(17) 0.0722(12) Uani 1 1 d . . .
C17 C 0.3808(4) 0.5546(2) 0.45319(18) 0.0782(12) Uani 1 1 d . . .
H17 H 0.3835 0.5894 0.4794 0.094 Uiso 1 1 calc R . .
C18 C 0.4675(3) 0.5304(2) 0.42496(17) 0.0646(10) Uani 1 1 d . . .
C19 C 0.5852(3) 0.5532(2) 0.42673(19) 0.0886(14) Uani 1 1 d . . .
H19A H 0.6329 0.5149 0.4290 0.133 Uiso 1 1 calc R . .
H19B H 0.6005 0.5812 0.4594 0.133 Uiso 1 1 calc R . .
H19C H 0.5974 0.5782 0.3930 0.133 Uiso 1 1 calc R . .
C20 C 0.4772(3) 0.2980(2) 0.44213(19) 0.0922(15) Uani 1 1 d . . .
H20A H 0.4277 0.3160 0.4127 0.138 Uiso 1 1 calc R . .
H20B H 0.4583 0.3151 0.4782 0.138 Uiso 1 1 calc R . .
H20C H 0.4717 0.2500 0.4422 0.138 Uiso 1 1 calc R . .
C21 C 0.5913(3) 0.31780(19) 0.43180(17) 0.0619(10) Uani 1 1 d . . .
C22 C 0.6907(3) 0.2958(2) 0.45904(16) 0.0705(11) Uani 1 1 d . . .
H22 H 0.6987 0.2645 0.4882 0.085 Uiso 1 1 calc R . .
C23 C 0.7740(3) 0.3294(2) 0.43451(16) 0.0641(10) Uani 1 1 d . . .
C24 C 0.8957(3) 0.3273(2) 0.44397(18) 0.0924(14) Uani 1 1 d . . .
H24A H 0.9280 0.3578 0.4184 0.139 Uiso 1 1 calc R . .
H24B H 0.9213 0.2827 0.4372 0.139 Uiso 1 1 calc R . .
H24C H 0.9165 0.3399 0.4824 0.139 Uiso 1 1 calc R . .
C25 C 0.8079(3) 0.35274(18) 0.21133(16) 0.0572(10) Uani 1 1 d . . .
C26 C 0.7733(3) 0.30141(17) 0.25339(14) 0.0503(9) Uani 1 1 d . . .
C27 C 0.8499(3) 0.26497(19) 0.28625(16) 0.0598(10) Uani 1 1 d . . .
H27 H 0.9243 0.2729 0.2828 0.072 Uiso 1 1 calc R . .
C28 C 0.8181(3) 0.21676(18) 0.32424(16) 0.0612(10) Uani 1 1 d . . .
H28 H 0.8699 0.1918 0.3458 0.073 Uiso 1 1 calc R . .
C29 C 0.7061(3) 0.20714(17) 0.32892(16) 0.0559(9) Uani 1 1 d . . .
C30 C 0.6284(3) 0.24314(18) 0.29715(16) 0.0620(10) Uani 1 1 d . . .
H30 H 0.5540 0.2357 0.3010 0.074 Uiso 1 1 calc R . .
C31 C 0.6619(3) 0.29055(18) 0.25936(16) 0.0586(10) Uani 1 1 d . . .
H31 H 0.6097 0.3153 0.2378 0.070 Uiso 1 1 calc R . .
C32 C 1.1842(3) 0.48467(18) 0.21267(16) 0.0553(9) Uani 1 1 d . . .
C33 C 1.2297(3) 0.53828(17) 0.25189(14) 0.0485(9) Uani 1 1 d . . .
C34 C 1.3422(3) 0.55071(18) 0.25637(15) 0.0558(9) Uani 1 1 d . . .
H34 H 1.3887 0.5255 0.2351 0.067 Uiso 1 1 calc R . .
C35 C 1.3853(3) 0.60043(18) 0.29229(16) 0.0605(10) Uani 1 1 d . . .
H35 H 1.4604 0.6090 0.2953 0.073 Uiso 1 1 calc R . .
C36 C 1.3153(3) 0.63659(17) 0.32313(15) 0.0505(9) Uani 1 1 d . . .
C37 C 1.2046(3) 0.62590(18) 0.31989(16) 0.0602(10) Uani 1 1 d . . .
H37 H 1.1587 0.6516 0.3412 0.072 Uiso 1 1 calc R . .
C38 C 1.1619(3) 0.57596(18) 0.28413(16) 0.0606(10) Uani 1 1 d . . .
H38 H 1.0867 0.5677 0.2818 0.073 Uiso 1 1 calc R . .
C39 C 1.0380(3) 0.5513(2) 0.07049(18) 0.0838(13) Uani 1 1 d . . .
H39A H 1.0805 0.5344 0.1030 0.126 Uiso 1 1 calc R . .
H39B H 1.0406 0.5993 0.0706 0.126 Uiso 1 1 calc R . .
H39C H 1.0677 0.5346 0.0366 0.126 Uiso 1 1 calc R . .
C40 C 0.9217(3) 0.52867(19) 0.07245(16) 0.0620(10) Uani 1 1 d . . .
C41 C 0.8289(3) 0.5493(2) 0.04154(18) 0.0785(12) Uani 1 1 d . . .
H41 H 0.8251 0.5819 0.0133 0.094 Uiso 1 1 calc R . .
C42 C 0.7426(3) 0.5132(2) 0.05990(19) 0.0793(13) Uani 1 1 d . . .
C43 C 0.6227(4) 0.5133(3) 0.0425(2) 0.145(3) Uani 1 1 d . . .
H43A H 0.5873 0.4773 0.0612 0.217 Uiso 1 1 calc R . .
H43B H 0.6125 0.5074 0.0021 0.217 Uiso 1 1 calc R . .
H43C H 0.5910 0.5552 0.0529 0.217 Uiso 1 1 calc R . .
C44 C 1.3289(3) 0.3079(2) 0.05419(18) 0.0884(14) Uani 1 1 d . . .
H44A H 1.3741 0.3328 0.0816 0.133 Uiso 1 1 calc R . .
H44B H 1.3424 0.3230 0.0167 0.133 Uiso 1 1 calc R . .
H44C H 1.3461 0.2611 0.0577 0.133 Uiso 1 1 calc R . .
C45 C 1.2114(3) 0.3185(2) 0.06448(16) 0.0630(10) Uani 1 1 d . . .
C46 C 1.1170(4) 0.2904(2) 0.03967(17) 0.0735(12) Uani 1 1 d . . .
H46 H 1.1126 0.2586 0.0109 0.088 Uiso 1 1 calc R . .
C47 C 1.0278(3) 0.3193(2) 0.06655(17) 0.0669(11) Uani 1 1 d . . .
C48 C 0.9083(3) 0.3081(2) 0.05780(19) 0.0943(15) Uani 1 1 d . . .
H48A H 0.8713 0.3311 0.0867 0.141 Uiso 1 1 calc R . .
H48B H 0.8932 0.2610 0.0598 0.141 Uiso 1 1 calc R . .
H48C H 0.8827 0.3249 0.0212 0.141 Uiso 1 1 calc R . .
N1 N 0.4333(2) 0.48051(15) 0.39054(12) 0.0587(8) Uani 1 1 d . . .
N2 N 0.3233(2) 0.47356(15) 0.39825(13) 0.0638(8) Uani 1 1 d . . .
H2 H 0.2814 0.4443 0.3811 0.077 Uiso 1 1 calc R . .
N3 N 0.6130(2) 0.36352(14) 0.39293(12) 0.0550(7) Uani 1 1 d . . .
N4 N 0.7238(2) 0.36967(14) 0.39592(12) 0.0582(8) Uani 1 1 d . . .
H4 H 0.7583 0.3968 0.3750 0.070 Uiso 1 1 calc R . .
N5 N 0.8945(2) 0.48063(14) 0.10904(12) 0.0547(8) Uani 1 1 d . . .
N6 N 0.7848(2) 0.47220(15) 0.10036(13) 0.0652(9) Uani 1 1 d . . .
H6 H 0.7469 0.4440 0.1186 0.078 Uiso 1 1 calc R . .
N7 N 1.0684(2) 0.36269(14) 0.10611(12) 0.0558(8) Uani 1 1 d . . .
N8 N 1.1793(2) 0.36103(14) 0.10370(12) 0.0540(7) Uani 1 1 d . . .
H8 H 1.2239 0.3848 0.1251 0.065 Uiso 1 1 calc R . .
N9 N 0.8250(3) 0.68844(16) 0.13159(14) 0.0685(9) Uani 1 1 d . . .
N10 N 0.1325(3) 0.15714(17) 0.13326(16) 0.0761(10) Uani 1 1 d . . .
N11 N 0.6703(3) 0.15730(17) 0.36937(15) 0.0745(10) Uani 1 1 d . . .
N12 N 1.3611(3) 0.68942(16) 0.36151(14) 0.0642(9) Uani 1 1 d . . .
O1 O 0.58935(19) 0.47644(12) 0.28765(10) 0.0650(7) Uani 1 1 d . . .
O2 O 0.7658(2) 0.45796(14) 0.31446(12) 0.0769(8) Uani 1 1 d . . .
O3 O 0.42287(19) 0.35881(12) 0.29216(10) 0.0650(7) Uani 1 1 d . . .
O4 O 0.2548(2) 0.38182(15) 0.31963(12) 0.0824(9) Uani 1 1 d . . .
O5 O 0.91145(19) 0.36139(12) 0.20889(10) 0.0642(7) Uani 1 1 d . . .
O6 O 0.7353(2) 0.38311(14) 0.18208(12) 0.0766(8) Uani 1 1 d . . .
O7 O 1.08037(19) 0.47707(12) 0.21005(10) 0.0656(7) Uani 1 1 d . . .
O8 O 1.2485(2) 0.45258(14) 0.18454(12) 0.0746(8) Uani 1 1 d . . .
O9 O 0.9221(2) 0.70159(15) 0.13076(13) 0.0932(10) Uani 1 1 d . . .
O10 O 0.7545(2) 0.71610(16) 0.10033(14) 0.1009(11) Uani 1 1 d . . .
O11 O 0.1934(3) 0.12617(18) 0.10453(16) 0.1200(13) Uani 1 1 d . . .
O12 O 0.0336(3) 0.15004(17) 0.12957(15) 0.1108(12) Uani 1 1 d . . .
O13 O 0.5727(2) 0.14657(16) 0.37121(14) 0.1057(11) Uani 1 1 d . . .
O14 O 0.7393(3) 0.12932(18) 0.39928(17) 0.1258(14) Uani 1 1 d . . .
O15 O 1.4595(2) 0.69963(15) 0.36366(13) 0.0935(10) Uani 1 1 d . . .
O16 O 1.2982(2) 0.72012(15) 0.38996(13) 0.0932(10) Uani 1 1 d . . .
O17 O 0.0150(4) 0.4246(3) 0.3402(2) 0.192(2) Uani 1 1 d . . .
O18 O 0.4865(3) 0.4176(3) 0.1554(2) 0.182(2) Uani 1 1 d . . .
Zn1 Zn 0.51384(3) 0.41957(2) 0.339921(18) 0.05382(14) Uani 1 1 d . . .
Zn6 Zn 0.98874(3) 0.420582(19) 0.159853(17) 0.05084(14) 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'
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'
H H 0.0000 0.0000 '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
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 118.7(3) . . ?
O1 C1 C2 116.0(3) . . ?
C7 C2 C3 118.7(3) . . ?
C7 C2 C1 118.9(3) . . ?
C3 C2 C1 122.3(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 N9 119.1(3) . . ?
C6 C5 N9 118.7(3) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O3 125.3(4) . . ?
O4 C8 C9 118.6(3) . . ?
O3 C8 C9 116.1(3) . . ?
C10 C9 C14 118.5(3) . . ?
C10 C9 C8 122.0(3) . . ?
C14 C9 C8 119.5(3) . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 N10 119.2(3) . . ?
C11 C12 N10 118.4(3) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
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 . . ?
N2 C16 C17 105.8(4) . . ?
N2 C16 C15 120.9(4) . . ?
C17 C16 C15 133.2(4) . . ?
C16 C17 C18 107.4(4) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
N1 C18 C17 109.8(4) . . ?
N1 C18 C19 120.1(4) . . ?
C17 C18 C19 130.0(4) . . ?
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 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 108.9(3) . . ?
N3 C21 C20 121.8(4) . . ?
C22 C21 C20 129.2(4) . . ?
C23 C22 C21 107.1(4) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
N4 C23 C22 105.3(3) . . ?
N4 C23 C24 121.9(4) . . ?
C22 C23 C24 132.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 O5 125.3(4) . . ?
O6 C25 C26 118.5(3) . . ?
O5 C25 C26 116.2(3) . . ?
C27 C26 C31 119.3(3) . . ?
C27 C26 C25 121.3(3) . . ?
C31 C26 C25 119.4(3) . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 N11 119.2(3) . . ?
C28 C29 N11 118.8(3) . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O8 C32 O7 125.1(3) . . ?
O8 C32 C33 118.7(3) . . ?
O7 C32 C33 116.2(3) . . ?
C38 C33 C34 118.9(3) . . ?
C38 C33 C32 121.3(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 122.6(3) . . ?
C35 C36 N12 118.8(3) . . ?
C37 C36 N12 118.6(3) . . ?
C36 C37 C38 118.5(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C33 C38 C37 120.9(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C41 109.1(3) . . ?
N5 C40 C39 120.7(4) . . ?
C41 C40 C39 130.3(4) . . ?
C42 C41 C40 107.3(4) . . ?
C42 C41 H41 126.3 . . ?
C40 C41 H41 126.3 . . ?
N6 C42 C41 106.4(4) . . ?
N6 C42 C43 121.5(4) . . ?
C41 C42 C43 132.1(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 106.3(3) . . ?
N8 C45 C44 122.4(4) . . ?
C46 C45 C44 131.4(4) . . ?
C45 C46 C47 106.7(4) . . ?
C45 C46 H46 126.6 . . ?
C47 C46 H46 126.6 . . ?
N7 C47 C46 108.4(3) . . ?
N7 C47 C48 120.7(4) . . ?
C46 C47 C48 130.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 N1 N2 105.2(3) . . ?
C18 N1 Zn1 132.1(3) . . ?
N2 N1 Zn1 122.6(2) . . ?
C16 N2 N1 111.7(3) . . ?
C16 N2 H2 124.2 . . ?
N1 N2 H2 124.2 . . ?
C21 N3 N4 105.6(3) . . ?
C21 N3 Zn1 131.9(3) . . ?
N4 N3 Zn1 122.4(2) . . ?
C23 N4 N3 113.1(3) . . ?
C23 N4 H4 123.4 . . ?
N3 N4 H4 123.4 . . ?
C40 N5 N6 105.9(3) . . ?
C40 N5 Zn6 130.9(3) . . ?
N6 N5 Zn6 122.7(2) . . ?
C42 N6 N5 111.3(3) . . ?
C42 N6 H6 124.3 . . ?
N5 N6 H6 124.3 . . ?
C47 N7 N8 106.1(3) . . ?
C47 N7 Zn6 129.6(3) . . ?
N8 N7 Zn6 124.3(2) . . ?
C45 N8 N7 112.5(3) . . ?
C45 N8 H8 123.7 . . ?
N7 N8 H8 123.7 . . ?
O9 N9 O10 122.6(3) . . ?
O9 N9 C5 119.3(3) . . ?
O10 N9 C5 118.1(3) . . ?
O11 N10 O12 123.1(4) . . ?
O11 N10 C12 118.4(3) . . ?
O12 N10 C12 118.5(3) . . ?
O14 N11 O13 123.2(4) . . ?
O14 N11 C29 118.2(4) . . ?
O13 N11 C29 118.5(3) . . ?
O15 N12 O16 123.3(3) . . ?
O15 N12 C36 118.6(3) . . ?
O16 N12 C36 118.1(3) . . ?
C1 O1 Zn1 128.8(2) . . ?
C8 O3 Zn1 128.4(2) . . ?
C25 O5 Zn6 128.9(2) . . ?
C32 O7 Zn6 129.1(2) . . ?
O3 Zn1 O1 105.62(11) . . ?
O3 Zn1 N1 116.07(11) . . ?
O1 Zn1 N1 107.11(11) . . ?
O3 Zn1 N3 107.96(11) . . ?
O1 Zn1 N3 115.24(11) . . ?
N1 Zn1 N3 105.20(12) . . ?
O7 Zn6 O5 105.77(11) . . ?
O7 Zn6 N5 107.67(11) . . ?
O5 Zn6 N5 116.08(11) . . ?
O7 Zn6 N7 115.93(11) . . ?
O5 Zn6 N7 107.50(11) . . ?
N5 Zn6 N7 104.29(12) . . ?
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
C1 O2 1.230(4) . ?
C1 O1 1.285(4) . ?
C1 C2 1.509(5) . ?
C2 C7 1.389(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(5) . ?
C5 N9 1.474(4) . ?
C6 C7 1.367(5) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.236(4) . ?
C8 O3 1.282(4) . ?
C8 C9 1.498(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.396(4) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(5) . ?
C12 N10 1.477(5) . ?
C13 C14 1.369(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.490(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N2 1.334(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 N1 1.334(4) . ?
C18 C19 1.505(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.482(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.333(4) . ?
C21 C22 1.405(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 N4 1.333(4) . ?
C23 C24 1.487(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O6 1.245(4) . ?
C25 O5 1.279(4) . ?
C25 C26 1.507(5) . ?
C26 C27 1.381(5) . ?
C26 C31 1.392(4) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(5) . ?
C29 N11 1.465(5) . ?
C30 C31 1.381(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O8 1.239(4) . ?
C32 O7 1.273(4) . ?
C32 C33 1.498(5) . ?
C33 C38 1.383(5) . ?
C33 C34 1.391(4) . ?
C34 C35 1.386(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(4) . ?
C36 N12 1.476(4) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.491(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N5 1.347(4) . ?
C40 C41 1.370(5) . ?
C41 C42 1.370(5) . ?
C41 H41 0.9300 . ?
C42 N6 1.335(5) . ?
C42 C43 1.493(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.484(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N8 1.334(4) . ?
C45 C46 1.376(5) . ?
C46 C47 1.418(5) . ?
C46 H46 0.9300 . ?
C47 N7 1.344(4) . ?
C47 C48 1.475(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N1 N2 1.373(4) . ?
N1 Zn1 2.007(3) . ?
N2 H2 0.8600 . ?
N3 N4 1.355(4) . ?
N3 Zn1 2.020(3) . ?
N4 H4 0.8600 . ?
N5 N6 1.351(4) . ?
N5 Zn6 2.004(3) . ?
N6 H6 0.8600 . ?
N7 N8 1.357(3) . ?
N7 Zn6 2.014(3) . ?
N8 H8 0.8600 . ?
N9 O9 1.214(4) . ?
N9 O10 1.228(4) . ?
N10 O11 1.209(4) . ?
N10 O12 1.212(4) . ?
N11 O14 1.200(4) . ?
N11 O13 1.214(4) . ?
N12 O15 1.215(4) . ?
N12 O16 1.218(4) . ?
O1 Zn1 1.952(2) . ?
O3 Zn1 1.952(2) . ?
O5 Zn6 1.942(2) . ?
O7 Zn6 1.937(2) . ?
