#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:48:56 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/56/7235600.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_7235600
loop_
_publ_author_name
'Hou, Ya Nan'
'Wang, Zhi Nan'
'Bai, Feng Ying'
'Guan, Qing Lin'
'Wang, Xuan'
'Zhang, Rui'
'Xing, Yong Heng'
_publ_section_title
;
 Three novel d7/d10 metal complexes with N-heterocyclic ligand of
 2,6-bis(3-pyrazolyl)pyridine: synthesis, structure, surface photovoltage
 spectroscopy and photocatalytic activity
;
_journal_issue                   41
_journal_name_full               'RSC Adv.'
_journal_page_first              21180
_journal_paper_doi               10.1039/C4RA02015D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C50 H41 N10 O4 Zn2'
_chemical_formula_weight         976.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                105.61(3)
_cell_angle_beta                 102.34(3)
_cell_angle_gamma                90.47(3)
_cell_formula_units_Z            2
_cell_length_a                   10.941(2)
_cell_length_b                   12.616(3)
_cell_length_c                   17.363(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.25
_cell_volume                     2249.4(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18402
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            deepred
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0053(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0894
_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)+(0.1455P)²+0.6114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2715
_reflns_number_gt                4139
_reflns_number_total             8180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02015d2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2249.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235600
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 0.33369(8) 0.05391(7) 0.16022(5) 0.0565(3) Uani 1 1 d . . .
C1 C 0.0999(14) -0.3846(9) 0.1811(8) 0.117(4) Uani 1 1 d . . .
H1A H 0.0853 -0.3151 0.2118 0.141 Uiso 1 1 calc R . .
C2 C 0.0711(14) -0.4760(10) 0.2031(9) 0.122(5) Uani 1 1 d . . .
H2A H 0.0431 -0.4672 0.2512 0.146 Uiso 1 1 calc R . .
C3 C 0.0819(12) -0.5782(11) 0.1573(8) 0.107(4) Uani 1 1 d . . .
H3A H 0.0572 -0.6398 0.1713 0.128 Uiso 1 1 calc R . .
C4 C 0.1306(15) -0.5892(9) 0.0888(9) 0.126(5) Uani 1 1 d . . .
H4A H 0.1423 -0.6592 0.0575 0.151 Uiso 1 1 calc R . .
C5 C 0.1623(12) -0.4973(8) 0.0661(8) 0.109(4) Uani 1 1 d . . .
H5A H 0.1915 -0.5061 0.0184 0.131 Uiso 1 1 calc R . .
C6 C 0.1509(8) -0.3946(8) 0.1133(6) 0.073(3) Uani 1 1 d . . .
C7 C 0.1944(8) -0.2956(7) 0.0935(5) 0.064(2) Uani 1 1 d . . .
C8 C 0.2063(8) -0.2784(7) 0.0202(6) 0.066(2) Uani 1 1 d . . .
H8A H 0.1864 -0.3293 -0.0313 0.080 Uiso 1 1 calc R . .
C9 C 0.2535(7) -0.1712(7) 0.0385(5) 0.059(2) Uani 1 1 d . . .
C10 C 0.2879(7) -0.1035(7) -0.0110(5) 0.059(2) Uani 1 1 d . . .
C11 C 0.2813(9) -0.1380(8) -0.0945(5) 0.072(2) Uani 1 1 d . . .
H11A H 0.2501 -0.2091 -0.1251 0.087 Uiso 1 1 calc R . .
C12 C 0.3216(9) -0.0652(9) -0.1312(5) 0.074(3) Uani 1 1 d . . .
H12A H 0.3189 -0.0875 -0.1872 0.089 Uiso 1 1 calc R . .
C13 C 0.3658(8) 0.0397(9) -0.0867(5) 0.072(3) Uani 1 1 d . . .
H13A H 0.3951 0.0889 -0.1111 0.086 Uiso 1 1 calc R . .
C14 C 0.3657(7) 0.0707(7) -0.0035(5) 0.060(2) Uani 1 1 d . . .
C15 C 0.4071(7) 0.1829(7) 0.0546(5) 0.057(2) Uani 1 1 d . . .
C16 C 0.4479(8) 0.2792(7) 0.0428(5) 0.063(2) Uani 1 1 d . . .
H16A H 0.4619 0.2912 -0.0052 0.076 Uiso 1 1 calc R . .
C17 C 0.4634(7) 0.3552(7) 0.1202(5) 0.059(2) Uani 1 1 d . . .
C18 C 0.5067(8) 0.4725(8) 0.1465(6) 0.071(2) Uani 1 1 d . . .
C19 C 0.6012(10) 0.5082(9) 0.1174(7) 0.094(3) Uani 1 1 d . . .
H19A H 0.6354 0.4572 0.0797 0.112 Uiso 1 1 calc R . .
C20 C 0.6473(15) 0.6153(13) 0.1415(9) 0.127(5) Uani 1 1 d . . .
H20A H 0.7161 0.6375 0.1246 0.152 Uiso 1 1 calc R . .
C21 C 0.5857(15) 0.6903(10) 0.1929(9) 0.112(5) Uani 1 1 d . . .
H21A H 0.6123 0.7647 0.2082 0.135 Uiso 1 1 calc R . .
C22 C 0.4872(12) 0.6588(9) 0.2219(7) 0.096(3) Uani 1 1 d . . .
H22A H 0.4476 0.7103 0.2558 0.115 Uiso 1 1 calc R . .
C23 C 0.4503(9) 0.5495(7) 0.1992(6) 0.077(3) Uani 1 1 d . . .
H23A H 0.3860 0.5257 0.2193 0.092 Uiso 1 1 calc R . .
C24 C 0.8726(12) 0.6723(11) 0.3692(8) 0.108(4) Uani 1 1 d . . .
H24A H 0.8507 0.6118 0.3232 0.130 Uiso 1 1 calc R . .
C25 C 0.9844(13) 0.7386(12) 0.3838(10) 0.123(5) Uani 1 1 d . . .
H25A H 1.0378 0.7220 0.3478 0.148 Uiso 1 1 calc R . .
C26 C 1.0132(15) 0.8289(13) 0.4525(10) 0.126(5) Uani 1 1 d . . .
H26A H 1.0851 0.8745 0.4617 0.152 Uiso 1 1 calc R . .
C27 C 0.9384(15) 0.8508(12) 0.5058(9) 0.126(5) Uani 1 1 d . . .
H27A H 0.9593 0.9109 0.5522 0.152 Uiso 1 1 calc R . .
C28 C 0.8315(12) 0.7852(10) 0.4926(7) 0.108(4) Uani 1 1 d . . .
H28A H 0.7820 0.8001 0.5311 0.129 Uiso 1 1 calc R . .
C29 C 0.7964(11) 0.6993(9) 0.4248(6) 0.086(3) Uani 1 1 d . . .
C30 C 0.6790(10) 0.6283(9) 0.4109(6) 0.083(3) Uani 1 1 d . . .
C31 C 0.5764(10) 0.6503(8) 0.4455(6) 0.077(3) Uani 1 1 d . . .
H31A H 0.5647 0.7144 0.4841 0.092 Uiso 1 1 calc R . .
C32 C 0.4952(9) 0.5581(8) 0.4112(5) 0.070(2) Uani 1 1 d . . .
C33 C 0.3693(10) 0.5286(7) 0.4188(5) 0.068(2) Uani 1 1 d . . .
C34 C 0.3030(11) 0.5909(8) 0.4704(6) 0.082(3) Uani 1 1 d . . .
H34A H 0.3366 0.6591 0.5056 0.098 Uiso 1 1 calc R . .
C35 C 0.1847(11) 0.5504(8) 0.4693(6) 0.085(3) Uani 1 1 d . . .
H35A H 0.1368 0.5931 0.5026 0.103 Uiso 1 1 calc R . .
C36 C 0.1372(10) 0.4480(8) 0.4198(6) 0.079(3) Uani 1 1 d . . .
H36A H 0.0582 0.4202 0.4196 0.095 Uiso 1 1 calc R . .
C37 C 0.2104(8) 0.3861(7) 0.3693(5) 0.063(2) Uani 1 1 d . . .
C38 C 0.1756(8) 0.2768(6) 0.3133(5) 0.062(2) Uani 1 1 d . . .
C39 C 0.0711(9) 0.2038(7) 0.2940(6) 0.078(3) Uani 1 1 d . . .
H39A H 0.0000 0.2126 0.3158 0.093 Uiso 1 1 calc R . .
C40 C 0.0976(8) 0.1148(7) 0.2348(5) 0.066(2) Uani 1 1 d . . .
C41 C 0.0193(7) 0.0106(7) 0.1900(5) 0.061(2) Uani 1 1 d . . .
C42 C -0.0352(9) -0.0498(8) 0.2318(6) 0.075(2) Uani 1 1 d . . .
H42A H -0.0252 -0.0238 0.2884 0.090 Uiso 1 1 calc R . .
C43 C -0.1034(9) -0.1469(8) 0.1900(7) 0.083(3) Uani 1 1 d . . .
H43A H -0.1417 -0.1855 0.2183 0.100 Uiso 1 1 calc R . .
C44 C -0.1164(9) -0.1888(8) 0.1068(6) 0.076(3) Uani 1 1 d . . .
H44A H -0.1597 -0.2568 0.0792 0.092 Uiso 1 1 calc R . .
C45 C -0.0648(9) -0.1289(7) 0.0648(6) 0.074(2) Uani 1 1 d . . .
H45A H -0.0762 -0.1548 0.0081 0.089 Uiso 1 1 calc R . .
C46 C 0.0037(8) -0.0306(7) 0.1063(5) 0.062(2) Uani 1 1 d . . .
H46A H 0.0399 0.0085 0.0775 0.074 Uiso 1 1 calc R . .
C47 C 0.5463(16) 0.1183(12) 0.3067(11) 0.096(5) Uani 0.50 1 d PDU . 1
C48 C 0.6641(15) 0.0613(18) 0.3417(12) 0.126(7) Uani 0.50 1 d PDU . 1
H48A H 0.7203 0.1155 0.3844 0.152 Uiso 0.50 1 d PR . 1
H48B H 0.7100 0.0271 0.3013 0.152 Uiso 0.50 1 d PR . 1
C49 C 0.623(2) -0.0104(14) 0.3919(10) 0.122(6) Uani 0.50 1 d PDU . 1
H49A H 0.6904 -0.0503 0.4129 0.146 Uiso 0.50 1 d PR . 1
H49B H 0.5561 -0.0604 0.3548 0.146 Uiso 0.50 1 d PR . 1
C50 C 0.572(2) 0.0670(12) 0.4631(11) 0.129(6) Uani 0.50 1 d PDU . 1
H50A H 0.5165 0.1145 0.4399 0.155 Uiso 0.50 1 d PR . 1
H50B H 0.6422 0.1112 0.5016 0.155 Uiso 0.50 1 d PR . 1
C51 C 0.5000 0.0000 0.5000 0.149(6) Uani 1 2 d SDU . 1
H51A H 0.5612 -0.0439 0.5228 0.179 Uiso 0.50 1 d PR . 1
H51B H 0.4405 -0.0507 0.4568 0.179 Uiso 0.50 1 d PR . 1
C52 C 0.4497(18) 0.0681(16) 0.5718(7) 0.126(6) Uani 0.50 1 d PDU . 1
H52A H 0.3646 0.0711 0.5436 0.151 Uiso 0.50 1 d PR . 1
H52B H 0.4832 0.1432 0.5951 0.151 Uiso 0.50 1 d PR . 1
C53 C 0.4658(18) 0.0174(19) 0.6430(8) 0.149(7) Uani 0.50 1 d PDU . 1
H53A H 0.4441 -0.0606 0.6248 0.179 Uiso 0.50 1 d PR . 1
H53B H 0.4032 0.0532 0.6701 0.179 Uiso 0.50 1 d PR . 1
C54 C 0.5988(17) 0.0580(14) 0.7024(9) 0.083(4) Uani 0.50 1 d PDU A 1
N1 N 0.2323(7) -0.2005(6) 0.1503(4) 0.0704(19) Uani 1 1 d . . .
H1B H 0.2316 -0.1897 0.2013 0.085 Uiso 1 1 calc R . .
N2 N 0.2718(7) -0.1231(6) 0.1195(4) 0.0680(19) Uani 1 1 d . . .
N3 N 0.3269(6) 0.0010(5) 0.0333(4) 0.0566(16) Uani 1 1 d . . .
N4 N 0.3981(6) 0.1952(5) 0.1315(4) 0.0571(16) Uani 1 1 d . . .
N5 N 0.4327(6) 0.3030(5) 0.1723(4) 0.0591(17) Uani 1 1 d . . .
N6 N 0.6601(8) 0.5264(7) 0.3593(5) 0.086(2) Uani 1 1 d . . .
H6A H 0.7116 0.4945 0.3309 0.103 Uiso 1 1 calc R . .
N7 N 0.5474(8) 0.4816(6) 0.3590(5) 0.077(2) Uani 1 1 d . . .
N8 N 0.3206(7) 0.4281(6) 0.3680(4) 0.0652(18) Uani 1 1 d . . .
N9 N 0.2604(6) 0.2344(5) 0.2696(4) 0.0583(17) Uani 1 1 d . . .
N10 N 0.2108(6) 0.1327(5) 0.2198(4) 0.0611(17) Uani 1 1 d . . .
O1W O 0.7848(10) 0.3039(8) 0.3165(8) 0.156(4) Uani 1 1 d . B 1
H1WA H 0.8144 0.2367 0.3122 0.188 Uiso 1 1 d R B 1
H1WB H 0.8379 0.3632 0.3263 0.234 Uiso 1 1 d R B 1
O1 O 0.4783(7) 0.0427(6) 0.2470(4) 0.0184(17) Uani 0.50 1 d PD . 1
O1A O 0.533(2) -0.0136(18) 0.7315(14) 0.134(8) Uiso 0.50 1 d PD . 1
O2W O 0.8000(15) 0.395(2) 0.2668(10) 0.305(12) Uani 1 1 d . . .
H2WA H 0.8372 0.3398 0.2376 0.365 Uiso 1 1 d R . .
O2 O 0.5539(7) 0.2318(6) 0.3316(4) 0.101(2) Uani 1 1 d D . 1
Zn2 Zn 0.43170(9) 0.33603(8) 0.29242(6) 0.0627(4) 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'
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
O1 Zn1 N10 104.8(3) . .
O1 Zn1 N3 124.9(3) . .
N10 Zn1 N3 130.1(3) . .
O1 Zn1 N4 99.8(3) . .
N10 Zn1 N4 94.6(3) . .
N3 Zn1 N4 75.1(3) . .
O1 Zn1 N2 96.0(3) . .
N10 Zn1 N2 107.3(3) . .
N3 Zn1 N2 73.6(3) . .
N4 Zn1 N2 148.6(3) . .
O1 Zn1 O1A 14.1(6) . 2_656
N10 Zn1 O1A 98.7(6) . 2_656
N3 Zn1 O1A 130.5(6) . 2_656
N4 Zn1 O1A 113.2(5) . 2_656
N2 Zn1 O1A 85.9(6) . 2_656
C2 C1 C6 120.3(11) . .
C2 C1 H1A 119.8 . .
C6 C1 H1A 119.8 . .
C3 C2 C1 121.9(12) . .
C3 C2 H2A 119.1 . .
C1 C2 H2A 119.1 . .
C2 C3 C4 118.1(12) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
C3 C4 C5 120.8(12) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C6 C5 C4 120.1(12) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C5 C6 C1 118.5(11) . .
C5 C6 C7 120.6(10) . .
C1 C6 C7 120.9(9) . .
N1 C7 C8 106.0(8) . .
N1 C7 C6 122.5(9) . .
C8 C7 C6 131.5(8) . .
C9 C8 C7 106.3(8) . .
C9 C8 H8A 126.9 . .
C7 C8 H8A 126.9 . .
N2 C9 C8 110.1(8) . .
N2 C9 C10 116.5(7) . .
C8 C9 C10 133.4(8) . .
N3 C10 C11 121.4(9) . .
N3 C10 C9 112.7(7) . .
C11 C10 C9 125.9(8) . .
C12 C11 C10 118.6(9) . .
C12 C11 H11A 120.7 . .
C10 C11 H11A 120.7 . .
C13 C12 C11 120.8(9) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C12 C13 C14 117.9(9) . .
C12 C13 H13A 121.1 . .
C14 C13 H13A 121.1 . .
N3 C14 C13 122.1(8) . .
N3 C14 C15 112.4(7) . .
C13 C14 C15 125.5(9) . .
N4 C15 C16 112.2(7) . .
N4 C15 C14 115.7(7) . .
C16 C15 C14 132.0(8) . .
C15 C16 C17 103.6(7) . .
C15 C16 H16A 128.2 . .
C17 C16 H16A 128.2 . .
N5 C17 C16 108.6(7) . .
N5 C17 C18 122.1(8) . .
C16 C17 C18 129.3(8) . .
C19 C18 C23 118.9(9) . .
C19 C18 C17 120.2(10) . .
C23 C18 C17 121.0(8) . .
C20 C19 C18 122.6(12) . .
C20 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
C19 C20 C21 116.4(12) . .
C19 C20 H20A 121.8 . .
C21 C20 H20A 121.8 . .
C22 C21 C20 122.9(11) . .
C22 C21 H21A 118.5 . .
C20 C21 H21A 118.5 . .
C23 C22 C21 117.6(12) . .
C23 C22 H22A 121.2 . .
C21 C22 H22A 121.2 . .
C22 C23 C18 121.4(10) . .
C22 C23 H23A 119.3 . .
C18 C23 H23A 119.3 . .
C29 C24 C25 118.6(13) . .
C29 C24 H24A 120.7 . .
C25 C24 H24A 120.7 . .
C26 C25 C24 119.1(15) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C27 C26 C25 120.5(14) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C26 C27 C28 120.4(14) . .
C26 C27 H27A 119.8 . .
C28 C27 H27A 119.8 . .
C29 C28 C27 121.4(14) . .
C29 C28 H28A 119.3 . .
C27 C28 H28A 119.3 . .
C28 C29 C24 119.9(12) . .
C28 C29 C30 120.9(12) . .
C24 C29 C30 119.1(11) . .
N6 C30 C31 108.5(9) . .
N6 C30 C29 122.0(11) . .
C31 C30 C29 129.5(10) . .
C32 C31 C30 105.7(9) . .
C32 C31 H31A 127.2 . .
C30 C31 H31A 127.2 . .
N7 C32 C31 109.3(9) . .
N7 C32 C33 116.8(8) . .
C31 C32 C33 133.9(9) . .
C34 C33 N8 120.7(10) . .
C34 C33 C32 126.2(9) . .
N8 C33 C32 113.2(8) . .
C33 C34 C35 118.5(9) . .
C33 C34 H34A 120.7 . .
C35 C34 H34A 120.7 . .
C36 C35 C34 120.7(10) . .
C36 C35 H35A 119.7 . .
C34 C35 H35A 119.7 . .
C35 C36 C37 118.6(10) . .
C35 C36 H36A 120.7 . .
C37 C36 H36A 120.7 . .
N8 C37 C36 120.0(8) . .
N8 C37 C38 113.8(8) . .
C36 C37 C38 126.1(9) . .
N9 C38 C39 111.0(7) . .
N9 C38 C37 115.5(8) . .
C39 C38 C37 133.5(8) . .
C40 C39 C38 103.6(8) . .
C40 C39 H39A 128.2 . .
C38 C39 H39A 128.2 . .
N10 C40 C39 110.6(8) . .
N10 C40 C41 120.8(7) . .
C39 C40 C41 128.6(9) . .
C46 C41 C42 118.6(8) . .
C46 C41 C40 120.4(8) . .
C42 C41 C40 121.0(8) . .
C43 C42 C41 120.1(9) . .
C43 C42 H42A 119.9 . .
C41 C42 H42A 119.9 . .
C42 C43 C44 121.0(9) . .
C42 C43 H43A 119.5 . .
C44 C43 H43A 119.5 . .
C45 C44 C43 119.2(9) . .
C45 C44 H44A 120.4 . .
C43 C44 H44A 120.4 . .
C44 C45 C46 120.2(9) . .
C44 C45 H45A 119.9 . .
C46 C45 H45A 119.9 . .
C45 C46 C41 120.8(9) . .
C45 C46 H46A 119.6 . .
C41 C46 H46A 119.6 . .
O1 C47 O2 135.6(12) . .
O1 C47 O1A 24.5(9) . 2_656
O2 C47 O1A 148.5(16) . 2_656
O1 C47 C48 106.1(13) . .
O2 C47 C48 116.2(14) . .
O1A C47 C48 94.3(14) 2_656 .
C49 C48 C47 107.9(9) . .
C49 C48 C53 33.8(10) . 2_656
C47 C48 C53 77.4(10) . 2_656
C49 C48 H48A 100.3 . .
C47 C48 H48A 109.2 . .
C53 C48 H48A 124.8 2_656 .
C49 C48 H48B 117.3 . .
C47 C48 H48B 113.5 . .
C53 C48 H48B 119.7 2_656 .
H48A C48 H48B 107.7 . .
C53 C49 C52 75.1(13) 2_656 2_656
C53 C49 C48 89.1(13) 2_656 .
C52 C49 C48 163.4(15) 2_656 .
C53 C49 C50 86.9(14) 2_656 .
C52 C49 C50 66.7(10) 2_656 .
C48 C49 C50 107.9(9) . .
C53 C49 H49A 144.8 2_656 .
C52 C49 H49A 84.5 2_656 .
C48 C49 H49A 111.8 . .
C50 C49 H49A 111.1 . .
C53 C49 H49B 34.5 2_656 .
C52 C49 H49B 64.0 2_656 .
C48 C49 H49B 105.6 . .
C50 C49 H49B 109.7 . .
H49A C49 H49B 110.5 . .
C51 C50 C49 110.2(10) . .
C51 C50 C52 57.8(7) . 2_656
C49 C50 C52 52.4(7) . 2_656
C51 C50 C53 99.6(11) . 2_656
C49 C50 C53 34.0(10) . 2_656
C52 C50 C53 51.7(7) 2_656 2_656
C51 C50 H50A 108.9 . .
C49 C50 H50A 107.6 . .
C52 C50 H50A 121.7 2_656 .
C53 C50 H50A 81.6 2_656 .
C51 C50 H50B 113.6 . .
C49 C50 H50B 107.6 . .
C52 C50 H50B 129.1 2_656 .
C53 C50 H50B 138.4 2_656 .
H50A C50 H50B 108.8 . .
C50 C51 C50 179.999(3) . 2_656
C50 C51 C52 114.1(9) . .
C50 C51 C52 66.0(9) 2_656 .
C50 C51 C52 66.0(9) . 2_656
C50 C51 C52 114.0(9) 2_656 2_656
C52 C51 C52 180.0(12) . 2_656
C50 C51 H51A 104.3 . .
C50 C51 H51A 75.7 2_656 .
C52 C51 H51A 105.7 . .
C52 C51 H51A 74.3 2_656 .
C50 C51 H51B 108.9 . .
C50 C51 H51B 71.1 2_656 .
C52 C51 H51B 116.4 . .
C52 C51 H51B 63.6 2_656 .
H51A C51 H51B 106.3 . .
C49 C52 C53 40.4(12) 2_656 .
C49 C52 C51 117.1(14) 2_656 .
C53 C52 C51 113.4(10) . .
C49 C52 C50 60.9(10) 2_656 2_656
C53 C52 C50 70.1(12) . 2_656
C51 C52 C50 56.3(6) . 2_656
C49 C52 H52A 75.6 2_656 .
C53 C52 H52A 115.6 . .
C51 C52 H52A 99.2 . .
C50 C52 H52A 87.2 2_656 .
C49 C52 H52B 125.0 2_656 .
C53 C52 H52B 105.8 . .
C51 C52 H52B 116.7 . .
C50 C52 H52B 166.2 2_656 .
H52A C52 H52B 106.2 . .
C49 C53 C52 64.5(11) 2_656 .
C49 C53 C54 167(2) 2_656 .
C52 C53 C54 109.3(10) . .
C49 C53 O1A 134.9(13) 2_656 .
C52 C53 O1A 160.0(13) . .
C54 C53 O1A 50.7(8) . .
C49 C53 C50 59.1(11) 2_656 2_656
C52 C53 C50 58.2(11) . 2_656
C54 C53 C50 129.1(14) . 2_656
O1A C53 C50 131.2(17) . 2_656
C49 C53 C48 57.1(10) 2_656 2_656
C52 C53 C48 121.4(13) . 2_656
C54 C53 C48 128.8(10) . 2_656
O1A C53 C48 78.5(10) . 2_656
C50 C53 C48 86.8(10) 2_656 2_656
C49 C53 H53A 75.9 2_656 .
C52 C53 H53A 111.9 . .
C54 C53 H53A 117.2 . .
O1A C53 H53A 81.9 . .
C50 C53 H53A 54.1 2_656 .
C48 C53 H53A 50.4 2_656 .
C49 C53 H53B 63.5 2_656 .
C52 C53 H53B 100.4 . .
C54 C53 H53B 108.0 . .
O1A C53 H53B 88.1 . .
C50 C53 H53B 122.5 2_656 .
C48 C53 H53B 58.3 2_656 .
H53A C53 H53B 108.6 . .
O1A C54 C53 69.1(13) . .
C7 N1 N2 112.6(8) . .
C7 N1 H1B 123.7 . .
N2 N1 H1B 123.7 . .
N1 N2 C9 105.0(7) . .
N1 N2 Zn1 138.9(6) . .
C9 N2 Zn1 115.7(6) . .
C14 N3 C10 119.1(7) . .
C14 N3 Zn1 119.6(5) . .
C10 N3 Zn1 121.2(6) . .
C15 N4 N5 106.4(7) . .
C15 N4 Zn1 117.2(5) . .
N5 N4 Zn1 136.4(5) . .
C17 N5 N4 109.2(7) . .
C17 N5 Zn2 138.7(6) . .
N4 N5 Zn2 112.0(5) . .
C30 N6 N7 109.3(9) . .
C30 N6 H6A 125.3 . .
N7 N6 H6A 125.3 . .
N6 N7 C32 107.1(8) . .
N6 N7 Zn2 136.9(7) . .
C32 N7 Zn2 115.6(7) . .
C37 N8 C33 121.4(8) . .
C37 N8 Zn2 120.5(6) . .
C33 N8 Zn2 118.0(6) . .
C38 N9 N10 107.0(6) . .
C38 N9 Zn2 116.4(5) . .
N10 N9 Zn2 136.5(5) . .
C40 N10 N9 107.7(6) . .
C40 N10 Zn1 140.4(6) . .
N9 N10 Zn1 111.3(5) . .
H1WA O1W H1WB 120.0 . .
O1A O1 C47 96(3) 2_656 .
O1A O1 Zn1 115(3) 2_656 .
C47 O1 Zn1 130.6(8) . .
O1 O1A C54 160(3) 2_656 .
O1 O1A C47 60(2) 2_656 2_656
C54 O1A C47 135(2) . 2_656
O1 O1A C53 140(3) 2_656 .
C54 O1A C53 60.3(9) . .
C47 O1A C53 84.0(15) 2_656 .
O1 O1A Zn1 51(2) 2_656 2_656
C54 O1A Zn1 108.3(13) . 2_656
C47 O1A Zn1 101.8(12) 2_656 2_656
C53 O1A Zn1 166.2(13) . 2_656
H1WB O2W H2WA 88.8 . .
C47 O2 Zn2 128.6(8) . .
N5 Zn2 O2 103.0(3) . .
N5 Zn2 N8 134.7(3) . .
O2 Zn2 N8 121.6(3) . .
N5 Zn2 N7 109.6(3) . .
O2 Zn2 N7 95.1(3) . .
N8 Zn2 N7 76.3(3) . .
N5 Zn2 N9 93.5(3) . .
O2 Zn2 N9 98.1(3) . .
N8 Zn2 N9 73.8(3) . .
N7 Zn2 N9 150.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.973(7) .
Zn1 N10 1.983(7) .
Zn1 N3 2.108(7) .
Zn1 N4 2.129(7) .
Zn1 N2 2.206(7) .
Zn1 O1A 2.30(2) 2_656
C1 C2 1.363(15) .
C1 C6 1.384(15) .
C1 H1A 0.9300 .
C2 C3 1.341(16) .
C2 H2A 0.9300 .
C3 C4 1.378(17) .
C3 H3A 0.9300 .
C4 C5 1.385(16) .
C4 H4A 0.9300 .
C5 C6 1.357(13) .
C5 H5A 0.9300 .
C6 C7 1.482(13) .
C7 N1 1.329(10) .
C7 C8 1.379(12) .
C8 C9 1.372(11) .
C8 H8A 0.9300 .
C9 N2 1.343(10) .
C9 C10 1.463(12) .
C10 N3 1.347(10) .
C10 C11 1.382(11) .
C11 C12 1.369(13) .
C11 H11A 0.9300 .
C12 C13 1.365(13) .
C12 H12A 0.9300 .
C13 C14 1.392(11) .
C13 H13A 0.9300 .
C14 N3 1.332(10) .
C14 C15 1.500(11) .
C15 N4 1.327(10) .
C15 C16 1.371(11) .
C16 C17 1.400(12) .
C16 H16A 0.9300 .
C17 N5 1.346(10) .
C17 C18 1.468(12) .
C18 C19 1.365(13) .
C18 C23 1.391(13) .
C19 C20 1.360(16) .
C19 H19A 0.9300 .
C20 C21 1.401(19) .
C20 H20A 0.9300 .
C21 C22 1.381(17) .
C21 H21A 0.9300 .
C22 C23 1.360(13) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C29 1.385(16) .
C24 C25 1.412(16) .
C24 H24A 0.9300 .
C25 C26 1.386(19) .
C25 H25A 0.9300 .
C26 C27 1.339(19) .
C26 H26A 0.9300 .
C27 C28 1.368(16) .
C27 H27A 0.9300 .
C28 C29 1.349(14) .
C28 H28A 0.9300 .
C29 C30 1.497(15) .
C30 N6 1.340(12) .
C30 C31 1.380(14) .
C31 C32 1.371(13) .
C31 H31A 0.9300 .
C32 N7 1.355(12) .
C32 C33 1.466(13) .
C33 C34 1.362(13) .
C33 N8 1.362(10) .
C34 C35 1.381(14) .
C34 H34A 0.9300 .
C35 C36 1.371(13) .
C35 H35A 0.9300 .
C36 C37 1.400(12) .
C36 H36A 0.9300 .
C37 N8 1.320(11) .
C37 C38 1.451(11) .
C38 N9 1.347(10) .
C38 C39 1.386(12) .
C39 C40 1.384(12) .
C39 H39A 0.9300 .
C40 N10 1.347(10) .
C40 C41 1.489(11) .
C41 C46 1.376(11) .
C41 C42 1.393(12) .
C42 C43 1.364(13) .
C42 H42A 0.9300 .
C43 C44 1.374(13) .
C43 H43A 0.9300 .
C44 C45 1.373(13) .
C44 H44A 0.9300 .
C45 C46 1.375(12) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 O1 1.289(15) .
C47 O2 1.376(14) .
C47 O1A 1.48(3) 2_656
C47 C48 1.569(10) .
C48 C49 1.539(10) .
C48 C53 1.83(2) 2_656
C48 H48A 0.9600 .
C48 H48B 0.9599 .
C49 C53 1.02(3) 2_656
C49 C52 1.418(18) 2_656
C49 C50 1.563(10) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C50 C51 1.497(9) .
C50 C52 1.64(3) 2_656
C50 C53 1.82(2) 2_656
C50 H50A 0.9598 .
C50 H50B 0.9599 .
C51 C50 1.497(9) 2_656
C51 C52 1.523(9) .
C51 C52 1.523(9) 2_656
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C52 C49 1.418(18) 2_656
C52 C53 1.518(10) .
C52 C50 1.64(3) 2_656
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C53 C49 1.02(3) 2_656
C53 C54 1.583(10) .
C53 O1A 1.70(3) .
C53 C50 1.82(2) 2_656
C53 C48 1.83(2) 2_656
C53 H53A 0.9601 .
C53 H53B 0.9600 .
C54 O1A 1.410(17) .
N1 N2 1.341(10) .
N1 H1B 0.8600 .
N4 N5 1.362(8) .
N5 Zn2 2.016(7) .
N6 N7 1.350(10) .
N6 H6A 0.8600 .
N7 Zn2 2.123(8) .
N8 Zn2 2.106(7) .
N9 N10 1.371(8) .
N9 Zn2 2.163(7) .
O1W H1WA 0.9000 .
O1W H1WB 0.9000 .
O1 O1A 0.62(2) 2_656
O1A O1 0.62(2) 2_656
O1A C47 1.48(3) 2_656
O1A Zn1 2.30(2) 2_656
O2W H1WB 1.2017 .
O2W H2WA 0.8999 .
O2 Zn2 2.026(6) .
