#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500263.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_4500263
loop_
_publ_author_name
'Li, Baiyan'
'Yang, Fen'
'Li, Guanghua'
'Liu, Dan'
'Zhou, Qi'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Construction of Coordination Polymers Based on Bent
 4-Amino-3,5-bis(3-carboxyphenyl)-1,2,4-triazole Ligand: Diverse
 Structural Topology and Photoluminescent and Magnetic Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1475
_journal_paper_doi               10.1021/cg101335a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C42 H47.50 N12 O14.75 Zn2'
_chemical_formula_sum            'C42 H47.5 N12 O14.75 Zn2'
_chemical_formula_weight         1087.16
_chemical_melting_point          ?
_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                 114.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.656(3)
_cell_length_b                   19.749(4)
_cell_length_c                   16.405(3)
_cell_measurement_reflns_used    7079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      3.41
_cell_volume                     4621.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31776
_diffrn_reflns_theta_full        23.81
_diffrn_reflns_theta_max         23.81
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2246
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0708
_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)+(0.0962P)²+4.2531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                4972
_reflns_number_total             7079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101335a_si_002.cif
_cod_data_source_block           compound-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4621.1(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C42 H47.50 N12 O14.75 Zn2'
_cod_database_code               4500263
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
Zn1 Zn 1.16995(5) 0.12288(4) 0.19346(5) 0.0167(2) Uani 1 1 d .
Zn2 Zn 0.81850(5) 0.35665(4) 0.24765(5) 0.0162(2) Uani 1 1 d .
O1 O 0.8345(3) 0.2711(2) 0.1945(3) 0.0209(11) Uani 1 1 d .
O2 O 0.8418(3) 0.2179(2) 0.3160(3) 0.0260(12) Uani 1 1 d .
O3 O 1.2047(3) 0.1317(2) -0.2360(3) 0.0234(11) Uani 1 1 d .
O4 O 1.1240(3) 0.1687(2) -0.3752(3) 0.0288(12) Uani 1 1 d .
O5 O 1.1398(3) 0.2061(2) 0.2402(3) 0.0219(11) Uani 1 1 d .
O6 O 1.1573(5) 0.2593(3) 0.1308(4) 0.068(2) Uani 1 1 d .
O7 O 0.7830(3) 0.3938(2) 0.6747(3) 0.0192(10) Uani 1 1 d .
O8 O 0.8609(3) 0.3506(2) 0.8104(3) 0.0253(11) Uani 1 1 d .
N1 N 1.0684(4) 0.1064(3) 0.0668(3) 0.0242(14) Uani 1 1 d .
N2 N 1.0811(4) 0.1227(3) -0.0103(3) 0.0243(14) Uani 1 1 d .
N3 N 0.9302(4) 0.1238(3) -0.0414(3) 0.0216(13) Uani 1 1 d .
N4 N 0.8318(4) 0.1262(4) -0.0904(4) 0.058(2) Uani 1 1 d .
N5 N 0.9249(4) 0.3699(3) 0.3695(3) 0.0190(13) Uani 1 1 d .
N6 N 0.9125(4) 0.3650(3) 0.4487(3) 0.0174(13) Uani 1 1 d .
N7 N 1.0602(4) 0.3864(3) 0.4806(3) 0.0169(12) Uani 1 1 d .
N8 N 1.1565(4) 0.4008(3) 0.5305(4) 0.0260(14) Uani 1 1 d D
N9 N 0.8404(4) 0.4220(3) 0.1650(3) 0.0164(12) Uani 1 1 d .
N10 N 0.8608(4) 0.4602(3) 0.0481(3) 0.0173(13) Uani 1 1 d .
N11 N 1.1516(4) 0.0594(3) 0.2796(3) 0.0149(12) Uani 1 1 d .
N12 N 1.1260(4) 0.0268(3) 0.3963(3) 0.0161(12) Uani 1 1 d .
C1 C 0.9969(5) 0.1325(3) -0.0749(4) 0.0173(15) Uani 1 1 d .
C2 C 0.9779(5) 0.1085(3) 0.0474(4) 0.0172(15) Uani 1 1 d .
C3 C 0.9812(5) 0.1529(3) -0.1670(4) 0.0172(15) Uani 1 1 d .
C4 C 1.0552(5) 0.1435(3) -0.1915(4) 0.0191(15) Uani 1 1 d .
H4 H 1.1107 0.1241 -0.1511 0.080 Uiso 1 1 calc .
C5 C 1.0471(5) 0.1628(3) -0.2764(4) 0.0175(15) Uani 1 1 d .
C6 C 0.9643(5) 0.1932(3) -0.3353(4) 0.0202(16) Uani 1 1 d .
H6 H 0.9581 0.2065 -0.3919 0.080 Uiso 1 1 calc .
C7 C 0.8905(5) 0.2039(3) -0.3098(4) 0.0194(15) Uani 1 1 d .
H7 H 0.8354 0.2242 -0.3495 0.080 Uiso 1 1 calc .
C8 C 0.8988(5) 0.1847(3) -0.2262(4) 0.0186(15) Uani 1 1 d .
H8 H 0.8500 0.1927 -0.2090 0.080 Uiso 1 1 calc .
C9 C 1.1294(5) 0.1536(3) -0.2999(4) 0.0201(16) Uani 1 1 d .
C10 C 0.9344(4) 0.1015(3) 0.1117(4) 0.0169(15) Uani 1 1 d .
C11 C 0.9074(4) 0.1597(3) 0.1420(4) 0.0168(15) Uani 1 1 d .
H11 H 0.9133 0.2019 0.1196 0.080 Uiso 1 1 calc .
C12 C 0.8715(4) 0.1543(3) 0.2060(4) 0.0155(14) Uani 1 1 d .
C13 C 0.8620(5) 0.0917(3) 0.2389(4) 0.0189(15) Uani 1 1 d .
H13 H 0.8380 0.0888 0.2821 0.080 Uiso 1 1 calc .
C14 C 0.8880(5) 0.0330(3) 0.2079(4) 0.0218(16) Uani 1 1 d .
H14 H 0.8798 -0.0091 0.2290 0.080 Uiso 1 1 calc .
C15 C 0.9262(5) 0.0380(3) 0.1452(4) 0.0200(16) Uani 1 1 d .
H15 H 0.9462 -0.0006 0.1258 0.080 Uiso 1 1 calc .
C16 C 0.8470(5) 0.2181(3) 0.2423(4) 0.0206(16) Uani 1 1 d .
C17 C 1.0143(5) 0.3818(3) 0.3909(4) 0.0163(15) Uani 1 1 d .
C18 C 0.9966(5) 0.3739(3) 0.5155(4) 0.0163(15) Uani 1 1 d .
C19 C 1.0579(4) 0.3842(3) 0.3257(4) 0.0161(15) Uani 1 1 d .
C20 C 1.0775(4) 0.3240(3) 0.2940(4) 0.0150(14) Uani 1 1 d .
H20 H 1.0640 0.2830 0.3139 0.080 Uiso 1 1 calc .
C21 C 1.1177(4) 0.3245(3) 0.2322(4) 0.0165(15) Uani 1 1 d .
C22 C 1.1384(4) 0.3870(3) 0.2038(4) 0.0179(15) Uani 1 1 d .
H22 H 1.1651 0.3878 0.1626 0.080 Uiso 1 1 calc .
C23 C 1.1198(5) 0.4471(3) 0.2359(4) 0.0226(16) Uani 1 1 d .
H23 H 1.1341 0.4881 0.2166 0.080 Uiso 1 1 calc .
C24 C 1.0793(5) 0.4463(4) 0.2975(4) 0.0249(17) Uani 1 1 d .
H24 H 1.0667 0.4867 0.3195 0.080 Uiso 1 1 calc .
C25 C 1.1385(5) 0.2592(4) 0.1980(4) 0.0248(17) Uani 1 1 d .
C26 C 1.0128(5) 0.3672(3) 0.6097(4) 0.0169(15) Uani 1 1 d .
C27 C 0.9372(5) 0.3768(3) 0.6313(4) 0.0171(15) Uani 1 1 d .
H27 H 0.8806 0.3916 0.5872 0.080 Uiso 1 1 calc .
C28 C 0.9433(5) 0.3649(3) 0.7185(4) 0.0172(15) Uani 1 1 d .
C29 C 1.0294(5) 0.3438(3) 0.7846(4) 0.0200(16) Uani 1 1 d .
H29 H 1.0351 0.3363 0.8426 0.080 Uiso 1 1 calc .
C30 C 1.1065(5) 0.3340(3) 0.7643(4) 0.0227(16) Uani 1 1 d .
H30 H 1.1632 0.3193 0.8083 0.080 Uiso 1 1 calc .
C31 C 1.0983(5) 0.3464(3) 0.6764(4) 0.0206(16) Uani 1 1 d .
H31 H 1.1500 0.3408 0.6630 0.080 Uiso 1 1 calc .
C32 C 0.8587(5) 0.3692(3) 0.7384(4) 0.0179(15) Uani 1 1 d .
C33 C 0.8553(5) 0.4045(3) 0.0941(4) 0.0216(16) Uani 1 1 d .
H33 H 0.8612 0.3601 0.0780 0.080 Uiso 1 1 calc .
C34 C 0.8392(5) 0.4919(3) 0.1657(4) 0.0203(16) Uani 1 1 d .
H34 H 0.8317 0.5186 0.2091 0.080 Uiso 1 1 calc .
C35 C 0.8507(5) 0.5156(3) 0.0929(4) 0.0182(15) Uani 1 1 d .
H35 H 0.8515 0.5607 0.0769 0.080 Uiso 1 1 calc .
C36 C 0.8759(5) 0.4595(4) -0.0346(4) 0.0229(16) Uani 1 1 d .
H36A H 0.8409 0.4966 -0.0724 0.080 Uiso 1 1 calc .
H36B H 0.8510 0.4176 -0.0664 0.080 Uiso 1 1 calc .
C37 C 0.9784(5) 0.4658(3) -0.0194(4) 0.0194(15) Uani 1 1 d .
H37A H 0.9831 0.4592 -0.0760 0.080 Uiso 1 1 calc .
H37B H 1.0141 0.4302 0.0209 0.080 Uiso 1 1 calc .
C38 C 1.1307(4) 0.0794(3) 0.3467(4) 0.0182(15) Uani 1 1 d .
H38 H 1.1206 0.1242 0.3577 0.080 Uiso 1 1 calc .
C39 C 1.1571(5) -0.0109(3) 0.2857(4) 0.0184(15) Uani 1 1 d .
H39 H 1.1687 -0.0395 0.2463 0.080 Uiso 1 1 calc .
C40 C 1.1428(5) -0.0309(3) 0.3584(4) 0.0182(15) Uani 1 1 d .
H40 H 1.1442 -0.0751 0.3786 0.080 Uiso 1 1 calc .
C41 C 1.1056(5) 0.0290(3) 0.4766(4) 0.0222(16) Uani 1 1 d .
H41A H 1.1088 0.0755 0.4968 0.080 Uiso 1 1 calc .
H41B H 1.1526 0.0031 0.5243 0.080 Uiso 1 1 calc .
C42 C 1.0093(5) 0.0005(4) 0.4571(4) 0.0230(16) Uani 1 1 d .
H42A H 1.0049 -0.0452 0.4340 0.080 Uiso 1 1 calc .
H42B H 0.9620 0.0278 0.4117 0.080 Uiso 1 1 calc .
O2W O 0.7944(11) 0.2535(6) 0.4526(9) 0.087(5) Uani 0.50 1 d PD
O3W O 0.8395(6) 0.1261(4) 0.4517(5) 0.023(2) Uani 0.50 1 d PD
O4W O 0.9419(6) 0.2835(4) 0.9906(5) 0.022(2) Uani 0.50 1 d PU
O5W O 0.7477(6) 0.2925(5) 0.4742(5) 0.096(3) Uani 1 1 d .
O6W O 0.7145(4) 0.2380(3) 0.0081(4) 0.0535(17) Uani 1 1 d D
O7W O 1.0369(4) 0.2051(3) -0.5517(4) 0.0506(16) Uani 1 1 d D
O8W O 1.1798(5) 0.3340(3) -0.0010(4) 0.0455(15) Uani 1 1 d D
O9W O 1.2393(4) 0.0066(3) 0.0421(3) 0.0325(13) Uani 1 1 d D
O1W O 0.3124(13) 0.2425(9) 0.4260(11) 0.026(4) Uani 0.25 1 d PU
H8B H 1.178(6) 0.432(3) 0.509(6) 0.080 Uiso 1 1 d D
H8A H 1.185(6) 0.363(2) 0.535(6) 0.080 Uiso 1 1 d D
H6A H 0.657(3) 0.248(5) -0.025(4) 0.080 Uiso 1 1 d D
H6B H 0.721(5) 0.239(5) 0.0626(19) 0.080 Uiso 1 1 d D
H8C H 1.160(6) 0.318(4) 0.036(5) 0.080 Uiso 1 1 d D
H9A H 1.246(6) 0.029(3) 0.089(3) 0.080 Uiso 1 1 d D
H7A H 0.984(3) 0.215(4) -0.593(5) 0.080 Uiso 1 1 d D
H7B H 1.039(6) 0.1631(15) -0.539(6) 0.080 Uiso 1 1 d D
H8D H 1.224(5) 0.311(4) -0.003(6) 0.080 Uiso 1 1 d D
H9B H 1.210(6) 0.032(3) -0.004(3) 0.080 Uiso 1 1 d 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'
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
O7 Zn1 O5 125.99(19) 4_665 .
O7 Zn1 N11 114.31(19) 4_665 .
O5 Zn1 N11 96.99(19) . .
O7 Zn1 N1 100.9(2) 4_665 .
O5 Zn1 N1 108.6(2) . .
N11 Zn1 N1 109.8(2) . .
O3 Zn2 O1 117.37(19) 4_566 .
O3 Zn2 N9 116.4(2) 4_566 .
O1 Zn2 N9 99.54(19) . .
O3 Zn2 N5 106.2(2) 4_566 .
O1 Zn2 N5 110.3(2) . .
N9 Zn2 N5 106.5(2) . .
C16 O1 Zn2 116.7(4) . .
C9 O3 Zn2 115.9(4) . 4_665
C25 O5 Zn1 116.0(4) . .
C32 O7 Zn1 113.3(4) . 4_566
C2 N1 N2 108.3(5) . .
C2 N1 Zn1 123.1(4) . .
N2 N1 Zn1 122.6(4) . .
C1 N2 N1 107.0(5) . .
C2 N3 C1 106.3(6) . .
C2 N3 N4 126.9(6) . .
C1 N3 N4 126.6(6) . .
C17 N5 N6 107.8(5) . .
C17 N5 Zn2 129.7(4) . .
N6 N5 Zn2 122.5(4) . .
C18 N6 N5 106.7(5) . .
C17 N7 C18 107.1(5) . .
C17 N7 N8 127.3(5) . .
C18 N7 N8 125.6(5) . .
N7 N8 H8B 114(6) . .
N7 N8 H8A 106(6) . .
H8B N8 H8A 113(4) . .
C33 N9 C34 106.2(5) . .
C33 N9 Zn2 124.6(4) . .
C34 N9 Zn2 129.2(4) . .
C33 N10 C35 107.7(5) . .
C33 N10 C36 125.2(5) . .
C35 N10 C36 127.1(5) . .
C38 N11 C39 105.4(5) . .
C38 N11 Zn1 123.7(4) . .
C39 N11 Zn1 130.9(4) . .
C38 N12 C40 107.4(5) . .
C38 N12 C41 127.2(5) . .
C40 N12 C41 125.4(5) . .
N2 C1 N3 109.4(5) . .
N2 C1 C3 123.3(6) . .
N3 C1 C3 127.3(6) . .
N1 C2 N3 109.0(6) . .
N1 C2 C10 126.1(6) . .
N3 C2 C10 124.7(6) . .
C4 C3 C8 120.0(6) . .
C4 C3 C1 116.8(6) . .
C8 C3 C1 123.1(6) . .
C3 C4 C5 120.5(6) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.0(6) . .
C6 C5 C9 121.7(6) . .
C4 C5 C9 119.2(6) . .
C5 C6 C7 120.3(6) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 120.4(6) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C3 119.7(6) . .
C7 C8 H8 120.2 . .
C3 C8 H8 120.2 . .
O4 C9 O3 123.8(6) . .
O4 C9 C5 120.9(6) . .
O3 C9 C5 115.2(5) . .
C11 C10 C15 120.8(6) . .
C11 C10 C2 118.5(6) . .
C15 C10 C2 120.6(6) . .
C12 C11 C10 119.2(6) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C11 120.5(6) . .
C13 C12 C16 120.4(6) . .
C11 C12 C16 119.0(6) . .
C12 C13 C14 120.5(6) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 119.4(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C10 119.5(6) . .
C14 C15 H15 120.3 . .
C10 C15 H15 120.3 . .
O2 C16 O1 123.0(6) . .
O2 C16 C12 120.7(6) . .
O1 C16 C12 116.3(5) . .
N5 C17 N7 109.4(5) . .
N5 C17 C19 124.5(6) . .
N7 C17 C19 125.9(6) . .
N6 C18 N7 108.9(5) . .
N6 C18 C26 122.6(6) . .
N7 C18 C26 128.5(6) . .
C20 C19 C24 120.5(6) . .
C20 C19 C17 118.8(5) . .
C24 C19 C17 120.7(6) . .
C19 C20 C21 120.3(6) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 118.9(6) . .
C20 C21 C25 120.0(6) . .
C22 C21 C25 121.1(6) . .
C23 C22 C21 121.0(6) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 119.8(6) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 119.5(6) . .
C23 C24 H24 120.3 . .
C19 C24 H24 120.3 . .
O6 C25 O5 122.2(6) . .
O6 C25 C21 119.7(6) . .
O5 C25 C21 118.1(5) . .
C27 C26 C31 119.0(6) . .
C27 C26 C18 117.7(6) . .
C31 C26 C18 123.1(6) . .
C26 C27 C28 122.0(6) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C29 C28 C27 118.3(6) . .
C29 C28 C32 120.4(5) . .
C27 C28 C32 121.1(6) . .
C30 C29 C28 120.6(6) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 119.7(6) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C26 C31 C30 120.3(6) . .
C26 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
O8 C32 O7 122.6(6) . .
O8 C32 C28 121.3(6) . .
O7 C32 C28 116.1(5) . .
N9 C33 N10 110.5(6) . .
N9 C33 H33 124.8 . .
N10 C33 H33 124.8 . .
C35 C34 N9 109.1(5) . .
C35 C34 H34 125.4 . .
N9 C34 H34 125.4 . .
C34 C35 N10 106.5(6) . .
C34 C35 H35 126.8 . .
N10 C35 H35 126.8 . .
N10 C36 C37 114.1(5) . .
N10 C36 H36A 108.7 . .
C37 C36 H36A 108.7 . .
N10 C36 H36B 108.7 . .
C37 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C36 C37 C37 113.4(7) . 3_765
C36 C37 H37A 108.9 . .
C37 C37 H37A 108.9 3_765 .
C36 C37 H37B 108.9 . .
C37 C37 H37B 108.9 3_765 .
H37A C37 H37B 107.7 . .
N11 C38 N12 111.5(6) . .
N11 C38 H38 124.3 . .
N12 C38 H38 124.3 . .
C40 C39 N11 109.0(5) . .
C40 C39 H39 125.5 . .
N11 C39 H39 125.5 . .
C39 C40 N12 106.7(5) . .
C39 C40 H40 126.7 . .
N12 C40 H40 126.7 . .
N12 C41 C42 111.3(5) . .
N12 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
N12 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 C42 110.9(7) . 3_756
C41 C42 H42A 109.5 . .
C42 C42 H42A 109.5 3_756 .
C41 C42 H42B 109.5 . .
C42 C42 H42B 109.5 3_756 .
H42A C42 H42B 108.1 . .
H6A O6W H6B 107(3) . .
H7A O7W H7B 110(3) . .
H8C O8W H8D 112(4) . .
H9A O9W H9B 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.946(4) 4_665
Zn1 O5 1.952(4) .
Zn1 N11 1.996(5) .
Zn1 N1 2.056(5) .
Zn2 O3 1.922(5) 4_566
Zn2 O1 1.964(4) .
Zn2 N9 2.002(5) .
Zn2 N5 2.024(5) .
O1 C16 1.273(8) .
O2 C16 1.245(7) .
O3 C9 1.287(8) .
O3 Zn2 1.922(4) 4_665
O4 C9 1.239(7) .
O5 C25 1.252(8) .
O6 C25 1.252(8) .
O7 C32 1.307(8) .
O7 Zn1 1.946(4) 4_566
O8 C32 1.225(7) .
N1 C2 1.318(8) .
N1 N2 1.397(7) .
N2 C1 1.320(8) .
N3 C2 1.369(8) .
N3 C1 1.377(8) .
N3 N4 1.414(8) .
N5 C17 1.316(8) .
N5 N6 1.393(7) .
N6 C18 1.333(8) .
N7 C17 1.348(8) .
N7 C18 1.361(8) .
N7 N8 1.417(8) .
N8 H8B 0.84(2) .
N8 H8A 0.85(2) .
N9 C33 1.324(7) .
N9 C34 1.380(8) .
N10 C33 1.356(8) .
N10 C35 1.363(8) .
N10 C36 1.470(8) .
N11 C38 1.331(7) .
N11 C39 1.392(8) .
N12 C38 1.340(8) .
N12 C40 1.375(8) .
N12 C41 1.478(7) .
C1 C3 1.483(9) .
C2 C10 1.480(9) .
C3 C4 1.386(9) .
C3 C8 1.402(9) .
C4 C5 1.399(8) .
C4 H4 0.9300 .
C5 C6 1.394(9) .
C5 C9 1.501(9) .
C6 C7 1.398(9) .
C6 H6 0.9300 .
C7 C8 1.377(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C10 C11 1.386(9) .
C10 C15 1.396(9) .
C11 C12 1.383(9) .
C11 H11 0.9300 .
C12 C13 1.382(9) .
C12 C16 1.508(9) .
C13 C14 1.392(9) .
C13 H13 0.9300 .
C14 C15 1.391(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C19 1.487(8) .
C18 C26 1.464(8) .
C19 C20 1.383(9) .
C19 C24 1.400(9) .
C20 C21 1.395(8) .
C20 H20 0.9300 .
C21 C22 1.403(9) .
C21 C25 1.496(9) .
C22 C23 1.379(9) .
C22 H22 0.9300 .
C23 C24 1.397(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C27 1.382(9) .
C26 C31 1.396(9) .
C27 C28 1.413(8) .
C27 H27 0.9300 .
C28 C29 1.401(9) .
C28 C32 1.491(9) .
C29 C30 1.392(9) .
C29 H29 0.9300 .
C30 C31 1.415(9) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C33 H33 0.9300 .
C34 C35 1.362(8) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.523(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C37 1.526(13) 3_765
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38 0.9300 .
C39 C40 1.360(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.515(9) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C42 1.551(11) 3_756
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O2W O5W 1.210(12) .
O6W H6A 0.86(2) .
O6W H6B 0.86(2) .
O7W H7A 0.85(2) .
O7W H7B 0.85(2) .
O8W H8C 0.85(2) .
O8W H8D 0.84(2) .
O9W H9A 0.85(2) .
O9W H9B 0.87(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8B O9W 0.84(2) 2.34(3) 3.170(8) 170(8) 2_755
N8 H8A O6W 0.85(2) 2.14(4) 2.957(9) 161(9) 4_666
O6W H6A O7W 0.86(2) 1.97(4) 2.777(9) 154(8) 4_566
O6W H6B O1 0.86(2) 2.25(6) 2.928(7) 135(8) .
O8W H8C O6 0.85(2) 1.95(4) 2.758(7) 158(8) .
O9W H9A O7 0.85(2) 2.00(4) 2.800(6) 158(8) 4_665
O7W H7A O2 0.85(2) 2.11(3) 2.938(8) 166(8) 1_554
O8W H8D O2W 0.84(2) 2.01(4) 2.814(15) 160(10) 4_665
O8W H8D O5W 0.84(2) 2.14(7) 2.810(10) 137(9) 4_665
O8W H8D O3W 0.84(2) 2.55(8) 3.014(11) 116(7) 4_665
O9W H9B N2 0.87(2) 2.66(7) 3.222(8) 123(6) .
