#------------------------------------------------------------------------------
#$Date: 2022-09-03 00:59:01 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130641.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_7130641
loop_
_publ_author_name
'Zhang, Hao'
'Zhang, Ling-hua'
'Zhong, Yue'
'Zhou, Jiaqi'
'Li, Yuanyuan'
'Zhang, Ping'
'Xi, Junting'
'Shi, Wei'
'Qian, Hai'
_publ_section_title
;
 A radical photochromic metal-organic framework for boosting NIR-II
 photothermal conversion and therapy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04064F
_journal_year                    2022
_chemical_formula_moiety         '[Zn4(PTIA)(TPT)2(H2O)2].(7H2O)'
_chemical_formula_sum            'C62 H66 N24 O25 Zn4'
_chemical_formula_weight         1808.86
_chemical_name_common            Zn-PTIA-TPT
_chemical_name_systematic        pMOF
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.048(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8273(4)
_cell_length_b                   32.5702(10)
_cell_length_c                   11.6532(4)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8510
_cell_measurement_theta_min      3.8500
_cell_volume                     3660.8(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1281
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89577
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
_exptl_crystal_preparation       'Photochromism, Photothermal Conversion'
_exptl_crystal_recrystallization_method 'hydrothermal reaction'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         10124
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²+0.1726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8611
_reflns_number_total             10124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04064f2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130641
_shelx_shelxl_version_number     2018/1
_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   0.680
_shelx_estimated_absorpt_t_max   0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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 0.07800(11) 0.29593(3) 0.43586(9) 0.0296(2) Uani 1 1 d . . . . .
Zn2 Zn 0.80771(11) 0.37023(3) 0.62199(10) 0.0317(3) Uani 1 1 d . . . . .
Zn3 Zn 0.43598(13) 0.69841(3) 0.79327(10) 0.0371(3) Uani 1 1 d . . . . .
Zn4 Zn -0.34729(12) 0.62501(5) 0.58916(11) 0.0458(3) Uani 1 1 d . . . . .
C1 C 0.0614(9) 0.3370(2) 0.6560(7) 0.0300(18) Uani 1 1 d . . . . .
C2 C 0.1987(9) 0.3194(3) 0.7146(8) 0.036(2) Uani 1 1 d . . . . .
H2A H 0.240254 0.337353 0.777979 0.043 Uiso 1 1 calc R U . . .
H2B H 0.183083 0.292926 0.748162 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3075(10) 0.2432(3) 0.5450(10) 0.046(3) Uani 1 1 d . . . . .
C4 C 0.3678(9) 0.2747(3) 0.6386(8) 0.0349(19) Uani 1 1 d . . . . .
H4A H 0.370403 0.262370 0.714696 0.042 Uiso 1 1 calc R U . . .
H4B H 0.462811 0.280260 0.631499 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6717(8) 0.3006(2) 0.5038(7) 0.0294(17) Uani 1 1 d . . . . .
C6 C 0.6336(9) 0.3307(3) 0.4048(8) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.708219 0.331666 0.361082 0.043 Uiso 1 1 calc R U . . .
H6B H 0.551319 0.320852 0.352416 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7908(10) 0.4255(3) 0.4282(9) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.6507(10) 0.4067(3) 0.3773(8) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.581132 0.428173 0.370946 0.044 Uiso 1 1 calc R U . . .
H8B H 0.652845 0.397274 0.298744 0.044 Uiso 1 1 calc R U . . .
C9 C -0.2657(12) 0.6635(4) 0.8120(9) 0.054(3) Uani 1 1 d . . . . .
C10 C -0.1402(10) 0.6428(3) 0.8665(10) 0.053(3) Uani 1 1 d . . . . .
H10A H -0.145044 0.637120 0.947363 0.063 Uiso 1 1 calc R U . . .
H10B H -0.062308 0.661073 0.866552 0.063 Uiso 1 1 calc R U . . .
C11 C -0.3313(10) 0.5608(3) 0.7744(9) 0.043(2) Uani 1 1 d . . . . .
C12 C -0.1842(10) 0.5688(3) 0.8418(9) 0.044(2) Uani 1 1 d . . . . .
H12A H -0.187965 0.570738 0.924196 0.052 Uiso 1 1 calc R U . . .
H12B H -0.128150 0.544945 0.832323 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3897(9) 0.6506(2) 0.5618(8) 0.0312(18) Uani 1 1 d . . . . .
C14 C 0.2495(10) 0.6658(3) 0.5005(8) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.260346 0.692579 0.466885 0.044 Uiso 1 1 calc R U . . .
H14B H 0.213293 0.647219 0.436960 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1494(7) 0.7388(2) 0.6693(7) 0.0274(17) Uani 1 1 d . . . . .
C16 C 0.0777(9) 0.7075(3) 0.5834(9) 0.041(2) Uani 1 1 d . . . . .
H16A H -0.011997 0.701488 0.602640 0.049 Uiso 1 1 calc R U . . .
H16B H 0.060951 0.719732 0.506067 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3486(8) 0.3478(2) 0.5953(7) 0.0264(17) Uani 1 1 d . . . . .
C18 C 0.4981(8) 0.3776(3) 0.4968(7) 0.0289(17) Uani 1 1 d . . . . .
C19 C 0.3530(8) 0.4172(2) 0.5797(7) 0.0270(17) Uani 1 1 d . . . . .
C20 C -0.0217(8) 0.6028(3) 0.7356(8) 0.0327(19) Uani 1 1 d . . . . .
C21 C 0.1108(8) 0.6345(2) 0.6263(8) 0.0303(18) Uani 1 1 d . . . . .
C22 C 0.1087(8) 0.5652(2) 0.6361(8) 0.0284(18) Uani 1 1 d . . . . .
C23 C 0.2029(10) 0.4584(3) 0.6788(9) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.252959 0.466812 0.755144 0.053 Uiso 1 1 calc R U . . .
H23B H 0.158695 0.432211 0.687404 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3656(9) 0.4930(3) 0.5725(9) 0.037(2) Uani 1 1 d . . . . .
H24A H 0.420270 0.488607 0.512625 0.045 Uiso 1 1 calc R U . . .
H24B H 0.427047 0.502677 0.642553 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0946(10) 0.4900(3) 0.6316(10) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.037540 0.479883 0.559969 0.053 Uiso 1 1 calc R U . . .
H25B H 0.035081 0.494557 0.687875 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2560(10) 0.5248(3) 0.5317(9) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.300259 0.551138 0.526090 0.050 Uiso 1 1 calc R U . . .
H26B H 0.206507 0.517477 0.454138 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1405(9) 0.3773(3) 0.3448(7) 0.0326(19) Uani 1 1 d . . . . .
H27A H 0.088322 0.387086 0.397627 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2211(10) 0.3231(3) 0.2519(8) 0.043(2) Uani 1 1 d . . . . .
H28A H 0.224550 0.294954 0.239738 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2900(11) 0.3480(3) 0.1910(9) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.340719 0.337214 0.138376 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2062(9) 0.4048(3) 0.2868(8) 0.0345(19) Uani 1 1 d . . . . .
H30A H 0.198718 0.432767 0.299827 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2843(9) 0.3906(3) 0.2081(8) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.4173(13) 0.5828(4) 0.2738(10) 0.059(3) Uani 1 1 d . . . . .
H32A H 0.373675 0.593296 0.331554 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5450(10) 0.5517(3) 0.1077(9) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.590494 0.542250 0.049823 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4004(12) 0.5419(3) 0.2474(9) 0.049(3) Uani 1 1 d . . . . .
H34A H 0.346192 0.525385 0.285735 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5552(12) 0.5925(3) 0.1415(10) 0.052(3) Uani 1 1 d . . . . .
H35A H 0.609307 0.609878 0.105590 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4671(10) 0.5255(3) 0.1606(8) 0.040(2) Uani 1 1 d . . . . .
C37 C 0.5736(10) 0.3742(3) -0.1061(8) 0.040(2) Uani 1 1 d . . . . .
H37A H 0.535671 0.354723 -0.063164 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6206(11) 0.4441(3) -0.1480(8) 0.042(2) Uani 1 1 d . . . . .
H38A H 0.614048 0.472080 -0.134347 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6422(10) 0.3628(3) -0.1935(8) 0.041(2) Uani 1 1 d . . . . .
H39A H 0.647989 0.334988 -0.210543 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6893(10) 0.4298(3) -0.2338(8) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.728425 0.448721 -0.277667 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5628(8) 0.4160(3) -0.0840(7) 0.0320(19) Uani 1 1 d . . . . .
C42 C 0.4948(9) 0.4309(3) 0.0129(8) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.4502(9) 0.4824(3) 0.1264(7) 0.0334(19) Uani 1 1 d . . . . .
C44 C 0.3636(9) 0.4190(3) 0.1475(8) 0.0319(19) Uani 1 1 d . . . . .
C45 C 0.0460(13) 0.4128(4) -0.0612(10) 0.059(3) Uani 1 1 d . . . . .
H45A H 0.087899 0.402712 -0.120557 0.071 Uiso 1 1 calc R U . . .
C46 C -0.0915(11) 0.4033(3) 0.0729(9) 0.048(2) Uani 1 1 d . . . . .
H46A H -0.146288 0.386177 0.109229 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0672(11) 0.4532(4) -0.0300(9) 0.050(3) Uani 1 1 d . . . . .
H47A H 0.122915 0.469798 -0.066711 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0770(10) 0.4430(3) 0.1080(9) 0.044(2) Uani 1 1 d . . . . .
H48A H -0.121700 0.452612 0.166175 0.053 Uiso 1 1 calc R U . . .
C49 C 0.0046(9) 0.4688(3) 0.0566(8) 0.039(2) Uani 1 1 d . . . . .
C50 C 0.1909(9) 0.6043(3) 0.0110(8) 0.037(2) Uani 1 1 d . . . . .
C51 C 0.2707(10) 0.6712(3) -0.0256(9) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.271464 0.699235 -0.010712 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1955(11) 0.6460(3) 0.0352(9) 0.043(2) Uani 1 1 d . . . . .
H52A H 0.149315 0.656811 0.090866 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2653(9) 0.5892(3) -0.0717(7) 0.035(2) Uani 1 1 d . . . . .
H53A H 0.264891 0.561370 -0.089929 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3378(9) 0.6167(3) -0.1240(7) 0.0345(19) Uani 1 1 d . . . . .
H54A H 0.388446 0.606481 -0.177478 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0912(9) 0.5802(3) 0.3010(8) 0.037(2) Uani 1 1 d . . . . .
C56 C -0.1541(10) 0.5530(3) 0.3667(8) 0.043(2) Uani 1 1 d . . . . .
H56A H -0.152165 0.524875 0.352918 0.051 Uiso 1 1 calc R U . . .
C57 C -0.1722(10) 0.6340(3) 0.4072(8) 0.041(2) Uani 1 1 d . . . . .
H57A H -0.181181 0.662040 0.419525 0.050 Uiso 1 1 calc R U . . .
C58 C -0.2187(10) 0.5679(4) 0.4516(9) 0.047(2) Uani 1 1 d . . . . .
H58A H -0.256157 0.549418 0.497862 0.056 Uiso 1 1 calc R U . . .
C59 C -0.0997(10) 0.6212(3) 0.3242(8) 0.042(2) Uani 1 1 d . . . . .
H59A H -0.056540 0.640307 0.283790 0.050 Uiso 1 1 calc R U . . .
C60 C 0.1085(9) 0.5754(3) 0.0708(8) 0.038(2) Uani 1 1 d . . . . .
C61 C -0.0227(9) 0.5654(3) 0.2041(7) 0.0335(19) Uani 1 1 d . . . . .
C62 C 0.0248(10) 0.5128(3) 0.0924(7) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.2947(7) 0.3141(2) 0.6357(6) 0.0298(15) Uani 1 1 d . . . . .
N2 N 0.6072(7) 0.3727(2) 0.4427(6) 0.0320(15) Uani 1 1 d . . . . .
N3 N 0.1501(8) 0.6690(2) 0.5778(7) 0.0384(18) Uani 1 1 d . . . . .
N4 N -0.1138(8) 0.6045(3) 0.8107(8) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.3002(8) 0.4539(2) 0.5977(7) 0.0374(18) Uani 1 1 d . . . . .
N6 N 0.1587(8) 0.5286(2) 0.6083(7) 0.0368(18) Uani 1 1 d . . . . .
N7 N 0.4443(7) 0.34275(19) 0.5293(6) 0.0294(15) Uani 1 1 d . . . . .
N8 N 0.2975(7) 0.3836(2) 0.6214(6) 0.0293(15) Uani 1 1 d . . . . .
N9 N 0.4584(7) 0.4158(2) 0.5180(6) 0.0269(14) Uani 1 1 d . . . . .
N10 N 0.1595(7) 0.5990(2) 0.5925(7) 0.0311(16) Uani 1 1 d . . . . .
N11 N 0.0237(7) 0.6384(2) 0.7009(6) 0.0326(16) Uani 1 1 d . . . . .
N12 N 0.0133(7) 0.5651(2) 0.7055(7) 0.0340(16) Uani 1 1 d . . . . .
N13 N 0.1474(8) 0.3371(2) 0.3296(6) 0.0344(16) Uani 1 1 d . . . . .
N14 N 0.4917(11) 0.6081(3) 0.2226(8) 0.060(3) Uani 1 1 d . . . . .
N15 N 0.7010(7) 0.3902(2) -0.2552(6) 0.0323(16) Uani 1 1 d . . . . .
N16 N 0.5106(9) 0.4696(2) 0.0402(7) 0.0433(19) Uani 1 1 d . . . . .
N17 N 0.4226(8) 0.4036(2) 0.0621(6) 0.0350(16) Uani 1 1 d . . . . .
N18 N 0.3738(7) 0.4583(2) 0.1825(6) 0.0322(16) Uani 1 1 d . . . . .
N19 N -0.0315(10) 0.3871(3) -0.0112(8) 0.054(2) Uani 1 1 d . . . . .
N20 N 0.3423(7) 0.6573(2) -0.1047(6) 0.0333(16) Uani 1 1 d . . . . .
N21 N -0.2304(7) 0.6076(3) 0.4710(6) 0.0390(18) Uani 1 1 d . . . . .
N22 N -0.0399(8) 0.5250(2) 0.1785(7) 0.0402(18) Uani 1 1 d . . . . .
N23 N 0.1021(8) 0.5365(2) 0.0375(7) 0.0384(17) Uani 1 1 d . . . . .
N24 N 0.0473(7) 0.5913(2) 0.1536(6) 0.0356(17) Uani 1 1 d . . . . .
O1 O 0.0139(6) 0.33119(18) 0.5497(5) 0.0346(13) Uani 1 1 d . . . . .
O1W O 0.5351(7) 0.7374(2) 0.6946(6) 0.0462(16) Uani 1 1 d . . . . .
H1WA H 0.476136 0.746724 0.637551 0.055 Uiso 1 1 d R U . . .
H1WB H 0.595646 0.723944 0.667011 0.055 Uiso 1 1 d R U . . .
O2 O 0.2050(7) 0.2519(2) 0.4637(7) 0.058(2) Uani 1 1 d . . . . .
O2W O 0.4756(11) 0.7445(3) 0.9272(8) 0.089(3) Uani 1 1 d . . . . .
H2WA H 0.412257 0.762601 0.914106 0.106 Uiso 1 1 d R U . . .
H2WB H 0.554257 0.755381 0.927606 0.106 Uiso 1 1 d R U . . .
O3 O -0.0063(6) 0.3561(2) 0.7194(6) 0.0401(15) Uani 1 1 d . . . . .
O3W O 0.5471(12) 0.1944(3) 0.7534(8) 0.105(4) Uani 1 1 d G U . . .
H3WA H 0.509928 0.194494 0.681273 0.126 Uiso 1 1 d R U . . .
H3WB H 0.581198 0.170514 0.767113 0.126 Uiso 1 1 d R U . . .
O4 O 0.3665(8) 0.2099(2) 0.5472(8) 0.063(2) Uani 1 1 d . . . . .
O4W O 0.768(2) 0.7683(7) 1.0023(16) 0.239(11) Uani 1 1 d . U . . .
H4WA H 0.853512 0.774699 1.016930 0.287 Uiso 1 1 d R U . . .
H4WB H 0.756782 0.746699 1.040080 0.287 Uiso 1 1 d R U . . .
O5 O 0.7396(5) 0.31412(17) 0.6014(5) 0.0313(12) Uani 1 1 d . . . . .
O5W O -0.3052(17) 0.6964(6) 1.1232(12) 0.162(6) Uani 1 1 d G . . . .
H5WA H -0.379109 0.698061 1.150737 0.194 Uiso 1 1 d R U . . .
H5WB H -0.298479 0.673741 1.088477 0.194 Uiso 1 1 d R U . . .
O6 O 0.8518(7) 0.4157(2) 0.5301(6) 0.0501(17) Uani 1 1 d . . . . .
O6W O 1.0556(16) 0.2231(5) 0.7254(14) 0.150(6) Uani 1 1 d . . . . .
H6WA H 0.984700 0.229946 0.752893 0.180 Uiso 1 1 d R U . . .
H6WB H 1.119429 0.215676 0.781473 0.180 Uiso 1 1 d R U . . .
O7 O 0.6434(7) 0.26424(19) 0.4872(6) 0.0438(15) Uani 1 1 d . . . . .
O7W O 0.2662(13) 0.8061(4) 0.8889(11) 0.123(5) Uani 1 1 d G . . . .
H7WA H 0.210304 0.799949 0.826165 0.148 Uiso 1 1 d R U . . .
H7WB H 0.220534 0.806989 0.943835 0.148 Uiso 1 1 d R U . . .
O8 O 0.8362(10) 0.4510(3) 0.3681(7) 0.078(3) Uani 1 1 d . . . . .
O8W O 0.7934(16) 0.2492(4) 0.7681(12) 0.119(4) Uani 1 1 d G . . . .
H8WA H 0.802577 0.271719 0.733601 0.179 Uiso 1 1 d G U . . .
H8WB H 0.707232 0.247779 0.769166 0.179 Uiso 1 1 d G U . . .
O9 O 0.4273(6) 0.65412(18) 0.6690(5) 0.0347(13) Uani 1 1 d . . . . .
O9W O -0.068(2) 0.3001(4) -0.0388(11) 0.131(5) Uani 1 1 d G . . . .
H9WA H -0.070584 0.287320 -0.102836 0.197 Uiso 1 1 d G U . . .
H9WB H -0.015908 0.320710 -0.043351 0.197 Uiso 1 1 d G U . . .
O10 O 0.2534(6) 0.7312(2) 0.7428(6) 0.0423(15) Uani 1 1 d . . . . .
O11 O 0.4657(6) 0.6351(2) 0.4970(5) 0.0397(15) Uani 1 1 d . . . . .
O12 O 0.0914(6) 0.77442(17) 0.6626(5) 0.0317(13) Uani 1 1 d . . . . .
O13 O -0.2796(7) 0.6702(2) 0.6984(6) 0.0508(17) Uani 1 1 d . . . . .
O14 O -0.3669(8) 0.5754(3) 0.6735(6) 0.059(2) Uani 1 1 d . . . . .
O15 O -0.3548(8) 0.6762(3) 0.8725(7) 0.061(2) Uani 1 1 d . . . . .
O16 O -0.4073(9) 0.5406(3) 0.8250(8) 0.075(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 Zn1 O1 128.3(3) . . ?
O2 Zn1 O12 106.7(3) . 2_546 ?
O1 Zn1 O12 105.1(2) . 2_546 ?
O2 Zn1 N13 108.6(3) . . ?
O1 Zn1 N13 102.5(3) . . ?
O12 Zn1 N13 103.0(3) 2_546 . ?
O6 Zn2 O5 139.8(3) . . ?
O6 Zn2 O3 102.3(3) . 1_655 ?
O5 Zn2 O3 96.3(3) . 1_655 ?
O6 Zn2 N15 110.3(3) . 1_556 ?
O5 Zn2 N15 100.0(3) . 1_556 ?
O3 Zn2 N15 102.2(3) 1_655 1_556 ?
O9 Zn3 O10 104.3(3) . . ?
O9 Zn3 O1W 90.0(3) . . ?
O10 Zn3 O1W 90.0(3) . . ?
O9 Zn3 N20 89.3(3) . 1_556 ?
O10 Zn3 N20 92.2(3) . 1_556 ?
O1W Zn3 N20 177.7(3) . 1_556 ?
O9 Zn3 O2W 172.1(3) . . ?
O10 Zn3 O2W 82.7(4) . . ?
O1W Zn3 O2W 86.3(3) . . ?
N20 Zn3 O2W 94.1(3) 1_556 . ?
O9 Zn3 O15 88.5(3) . 1_655 ?
O10 Zn3 O15 166.6(3) . 1_655 ?
O1W Zn3 O15 86.2(3) . 1_655 ?
N20 Zn3 O15 91.6(3) 1_556 1_655 ?
O2W Zn3 O15 84.3(4) . 1_655 ?
O14 Zn4 O11 104.1(3) . 1_455 ?
O14 Zn4 O13 110.6(3) . . ?
O11 Zn4 O13 113.0(3) 1_455 . ?
O14 Zn4 N21 103.7(4) . . ?
O11 Zn4 N21 105.4(3) 1_455 . ?
O13 Zn4 N21 118.6(3) . . ?
O3 C1 O1 121.3(8) . . ?
O3 C1 C2 117.1(8) . . ?
O1 C1 C2 121.5(7) . . ?
N1 C2 C1 113.2(7) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O4 C3 O2 121.0(10) . . ?
O4 C3 C4 117.4(9) . . ?
O2 C3 C4 121.5(8) . . ?
N1 C4 C3 116.7(7) . . ?
N1 C4 H4A 108.1 . . ?
C3 C4 H4A 108.1 . . ?
N1 C4 H4B 108.1 . . ?
C3 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
O7 C5 O5 122.5(8) . . ?
O7 C5 C6 119.6(8) . . ?
O5 C5 C6 117.7(7) . . ?
N2 C6 C5 114.1(7) . . ?
N2 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O8 C7 O6 123.3(10) . . ?
O8 C7 C8 116.9(9) . . ?
O6 C7 C8 119.8(8) . . ?
N2 C8 C7 115.9(8) . . ?
N2 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O15 C9 O13 122.9(10) . . ?
O15 C9 C10 121.4(10) . . ?
O13 C9 C10 115.7(10) . . ?
C9 C10 N4 114.6(9) . . ?
C9 C10 H10A 108.6 . . ?
N4 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
N4 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O16 C11 O14 124.5(11) . . ?
O16 C11 C12 116.5(10) . . ?
O14 C11 C12 119.0(9) . . ?
N4 C12 C11 117.5(8) . . ?
N4 C12 H12A 107.9 . . ?
C11 C12 H12A 107.9 . . ?
N4 C12 H12B 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
O9 C13 O11 122.8(8) . . ?
O9 C13 C14 121.1(8) . . ?
O11 C13 C14 116.0(8) . . ?
N3 C14 C13 113.0(8) . . ?
N3 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O10 C15 O12 121.6(8) . . ?
O10 C15 C16 123.2(8) . . ?
O12 C15 C16 115.2(7) . . ?
N3 C16 C15 116.4(8) . . ?
N3 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
N3 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
N8 C17 N7 125.4(7) . . ?
N8 C17 N1 116.5(7) . . ?
N7 C17 N1 118.0(7) . . ?
N7 C18 N9 126.2(7) . . ?
N7 C18 N2 115.2(7) . . ?
N9 C18 N2 118.6(8) . . ?
N5 C19 N8 118.2(7) . . ?
N5 C19 N9 117.9(7) . . ?
N8 C19 N9 124.0(7) . . ?
N11 C20 N12 126.8(8) . . ?
N11 C20 N4 117.3(8) . . ?
N12 C20 N4 115.9(8) . . ?
N11 C21 N10 125.5(8) . . ?
N11 C21 N3 117.8(7) . . ?
N10 C21 N3 116.7(7) . . ?
N10 C22 N12 125.2(8) . . ?
N10 C22 N6 116.9(7) . . ?
N12 C22 N6 117.9(8) . . ?
N5 C23 C25 109.4(8) . . ?
N5 C23 H23A 109.8 . . ?
C25 C23 H23A 109.8 . . ?
N5 C23 H23B 109.8 . . ?
C25 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N5 C24 C26 110.1(7) . . ?
N5 C24 H24A 109.6 . . ?
C26 C24 H24A 109.6 . . ?
N5 C24 H24B 109.6 . . ?
C26 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
N6 C25 C23 111.0(8) . . ?
N6 C25 H25A 109.4 . . ?
C23 C25 H25A 109.4 . . ?
N6 C25 H25B 109.4 . . ?
C23 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N6 C26 C24 112.6(7) . . ?
N6 C26 H26A 109.1 . . ?
C24 C26 H26A 109.1 . . ?
N6 C26 H26B 109.1 . . ?
C24 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N13 C27 C30 122.9(8) . . ?
N13 C27 H27A 118.5 . . ?
C30 C27 H27A 118.5 . . ?
N13 C28 C29 122.9(9) . . ?
N13 C28 H28A 118.5 . . ?
C29 C28 H28A 118.5 . . ?
C28 C29 C31 118.9(9) . . ?
C28 C29 H29A 120.5 . . ?
C31 C29 H29A 120.5 . . ?
C27 C30 C31 119.2(8) . . ?
C27 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C30 C31 C29 117.7(8) . . ?
C30 C31 C44 121.4(8) . . ?
C29 C31 C44 120.9(9) . . ?
N14 C32 C34 124.1(11) . . ?
N14 C32 H32A 117.9 . . ?
C34 C32 H32A 117.9 . . ?
C36 C33 C35 119.1(10) . . ?
C36 C33 H33A 120.4 . . ?
C35 C33 H33A 120.4 . . ?
C32 C34 C36 118.5(11) . . ?
C32 C34 H34A 120.7 . . ?
C36 C34 H34A 120.7 . . ?
N14 C35 C33 123.5(11) . . ?
N14 C35 H35A 118.2 . . ?
C33 C35 H35A 118.2 . . ?
C33 C36 C34 117.5(10) . . ?
C33 C36 C43 121.4(9) . . ?
C34 C36 C43 121.1(9) . . ?
C39 C37 C41 117.9(8) . . ?
C39 C37 H37A 121.1 . . ?
C41 C37 H37A 121.1 . . ?
C41 C38 C40 118.5(8) . . ?
C41 C38 H38A 120.8 . . ?
C40 C38 H38A 120.8 . . ?
N15 C39 C37 122.5(8) . . ?
N15 C39 H39A 118.8 . . ?
C37 C39 H39A 118.8 . . ?
N15 C40 C38 122.3(8) . . ?
N15 C40 H40A 118.9 . . ?
C38 C40 H40A 118.9 . . ?
C38 C41 C37 119.8(8) . . ?
C38 C41 C42 119.1(8) . . ?
C37 C41 C42 121.0(8) . . ?
N16 C42 N17 126.0(8) . . ?
N16 C42 C41 116.6(8) . . ?
N17 C42 C41 117.4(8) . . ?
N16 C43 N18 123.8(8) . . ?
N16 C43 C36 117.7(8) . . ?
N18 C43 C36 118.4(8) . . ?
N18 C44 N17 124.4(8) . . ?
N18 C44 C31 117.9(8) . . ?
N17 C44 C31 117.6(8) . . ?
N19 C45 C47 123.7(11) . . ?
N19 C45 H45A 118.1 . . ?
C47 C45 H45A 118.1 . . ?
N19 C46 C48 124.0(10) . . ?
N19 C46 H46A 118.0 . . ?
C48 C46 H46A 118.0 . . ?
C45 C47 C49 118.9(11) . . ?
C45 C47 H47A 120.5 . . ?
C49 C47 H47A 120.5 . . ?
C46 C48 C49 119.3(10) . . ?
C46 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
C47 C49 C48 118.2(10) . . ?
C47 C49 C62 120.4(9) . . ?
C48 C49 C62 121.5(9) . . ?
C52 C50 C53 118.8(9) . . ?
C52 C50 C60 121.4(8) . . ?
C53 C50 C60 119.8(9) . . ?
N20 C51 C52 123.6(9) . . ?
N20 C51 H51A 118.2 . . ?
C52 C51 H51A 118.2 . . ?
C51 C52 C50 118.4(9) . . ?
C51 C52 H52A 120.8 . . ?
C50 C52 H52A 120.8 . . ?
C54 C53 C50 117.6(9) . . ?
C54 C53 H53A 121.2 . . ?
C50 C53 H53A 121.2 . . ?
N20 C54 C53 125.3(8) . . ?
N20 C54 H54A 117.4 . . ?
C53 C54 H54A 117.4 . . ?
C59 C55 C56 117.5(9) . . ?
C59 C55 C61 121.0(9) . . ?
C56 C55 C61 121.4(8) . . ?
C58 C56 C55 119.3(10) . . ?
C58 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
N21 C57 C59 122.1(9) . . ?
N21 C57 H57A 119.0 . . ?
C59 C57 H57A 119.0 . . ?
N21 C58 C56 122.7(10) . . ?
N21 C58 H58A 118.6 . . ?
C56 C58 H58A 118.6 . . ?
C55 C59 C57 119.7(9) . . ?
C55 C59 H59A 120.1 . . ?
C57 C59 H59A 120.1 . . ?
N23 C60 N24 125.5(8) . . ?
N23 C60 C50 117.7(8) . . ?
N24 C60 C50 116.8(8) . . ?
N24 C61 N22 125.9(8) . . ?
N24 C61 C55 119.1(8) . . ?
N22 C61 C55 115.0(8) . . ?
N23 C62 N22 125.6(8) . . ?
N23 C62 C49 118.6(8) . . ?
N22 C62 C49 115.8(8) . . ?
C17 N1 C2 118.3(7) . . ?
C17 N1 C4 119.9(6) . . ?
C2 N1 C4 117.7(7) . . ?
C18 N2 C8 119.7(7) . . ?
C18 N2 C6 116.6(7) . . ?
C8 N2 C6 117.6(7) . . ?
C21 N3 C16 121.3(7) . . ?
C21 N3 C14 118.8(7) . . ?
C16 N3 C14 118.9(7) . . ?
C20 N4 C12 122.4(8) . . ?
C20 N4 C10 121.0(8) . . ?
C12 N4 C10 116.5(8) . . ?
C19 N5 C23 120.4(7) . . ?
C19 N5 C24 122.9(7) . . ?
C23 N5 C24 113.7(7) . . ?
C22 N6 C26 122.8(7) . . ?
C22 N6 C25 121.8(7) . . ?
C26 N6 C25 113.9(7) . . ?
C17 N7 C18 114.8(7) . . ?
C17 N8 C19 115.6(7) . . ?
C18 N9 C19 113.8(7) . . ?
C21 N10 C22 114.6(7) . . ?
C20 N11 C21 114.2(7) . . ?
C20 N12 C22 113.4(7) . . ?
C27 N13 C28 118.3(8) . . ?
C27 N13 Zn1 122.7(6) . . ?
C28 N13 Zn1 118.4(6) . . ?
C32 N14 C35 117.3(9) . . ?
C40 N15 C39 119.0(7) . . ?
C40 N15 Zn2 121.2(6) . 1_554 ?
C39 N15 Zn2 119.8(6) . 1_554 ?
C42 N16 C43 116.1(8) . . ?
C42 N17 C44 114.3(8) . . ?
C44 N18 C43 115.3(7) . . ?
C45 N19 C46 115.9(9) . . ?
C51 N20 C54 116.2(8) . . ?
C51 N20 Zn3 121.1(6) . 1_554 ?
C54 N20 Zn3 122.3(6) . 1_554 ?
C58 N21 C57 118.4(8) . . ?
C58 N21 Zn4 117.8(7) . . ?
C57 N21 Zn4 123.6(7) . . ?
C62 N22 C61 113.3(8) . . ?
C60 N23 C62 114.4(8) . . ?
C61 N24 C60 115.2(8) . . ?
C1 O1 Zn1 130.9(6) . . ?
Zn3 O1W H1WA 109.2 . . ?
Zn3 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 108.1 . . ?
C3 O2 Zn1 134.3(7) . . ?
Zn3 O2W H2WA 109.3 . . ?
Zn3 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 110.1 . . ?
C1 O3 Zn2 108.0(6) . 1_455 ?
H3WA O3W H3WB 105.5 . . ?
H4WA O4W H4WB 108.6 . . ?
C5 O5 Zn2 122.8(5) . . ?
H5WA O5W H5WB 112.7 . . ?
C7 O6 Zn2 126.8(6) . . ?
H6WA O6W H6WB 108.8 . . ?
H7WA O7W H7WB 108.0 . . ?
H8WA O8W H8WB 104.4 . . ?
C13 O9 Zn3 138.3(6) . . ?
H9WA O9W H9WB 104.5 . . ?
C15 O10 Zn3 149.6(6) . . ?
C13 O11 Zn4 109.7(5) . 1_655 ?
C15 O12 Zn1 132.3(5) . 2_556 ?
C9 O13 Zn4 118.6(7) . . ?
C11 O14 Zn4 139.5(7) . . ?
C9 O15 Zn3 123.4(7) . 1_455 ?
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 O2 1.889(7) . ?
Zn1 O1 1.949(6) . ?
Zn1 O12 1.962(5) 2_546 ?
Zn1 N13 2.030(7) . ?
Zn2 O6 1.925(7) . ?
Zn2 O5 1.945(6) . ?
Zn2 O3 2.011(6) 1_655 ?
Zn2 N15 2.036(7) 1_556 ?
Zn3 O9 2.034(6) . ?
Zn3 O10 2.074(6) . ?
Zn3 O1W 2.077(6) . ?
Zn3 N20 2.114(7) 1_556 ?
Zn3 O2W 2.146(9) . ?
Zn3 O15 2.208(8) 1_655 ?
Zn4 O14 1.921(8) . ?
Zn4 O11 1.970(6) 1_455 ?
Zn4 O13 1.977(7) . ?
Zn4 N21 2.036(7) . ?
C1 O3 1.251(10) . ?
C1 O1 1.252(10) . ?
C1 C2 1.504(12) . ?
C2 N1 1.448(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O4 1.226(11) . ?
C3 O2 1.275(13) . ?
C3 C4 1.533(14) . ?
C4 N1 1.467(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O7 1.222(10) . ?
C5 O5 1.282(10) . ?
C5 C6 1.506(12) . ?
C6 N2 1.477(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O8 1.225(11) . ?
C7 O6 1.265(12) . ?
C7 C8 1.518(14) . ?
C8 N2 1.454(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O15 1.293(13) . ?
C9 O13 1.322(13) . ?
C9 C10 1.443(15) . ?
C10 N4 1.452(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O16 1.228(12) . ?
C11 O14 1.253(12) . ?
C11 C12 1.529(14) . ?
C12 N4 1.436(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O9 1.238(10) . ?
C13 O11 1.266(10) . ?
C13 C14 1.508(13) . ?
C14 N3 1.454(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O10 1.227(10) . ?
C15 O12 1.287(10) . ?
C15 C16 1.507(13) . ?
C16 N3 1.449(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N8 1.329(10) . ?
C17 N7 1.334(11) . ?
C17 N1 1.342(11) . ?
C18 N7 1.336(11) . ?
C18 N9 1.342(11) . ?
C18 N2 1.353(11) . ?
C19 N5 1.336(10) . ?
C19 N8 1.353(10) . ?
C19 N9 1.370(10) . ?
C20 N11 1.332(11) . ?
C20 N12 1.341(11) . ?
C20 N4 1.375(11) . ?
C21 N11 1.337(11) . ?
C21 N10 1.341(11) . ?
C21 N3 1.345(11) . ?
C22 N10 1.347(10) . ?
C22 N12 1.350(11) . ?
C22 N6 1.351(11) . ?
C23 N5 1.475(11) . ?
C23 C25 1.508(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N5 1.480(11) . ?
C24 C26 1.504(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N6 1.454(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N6 1.434(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N13 1.323(12) . ?
C27 C30 1.358(12) . ?
C27 H27A 0.9300 . ?
C28 N13 1.343(11) . ?
C28 C29 1.344(13) . ?
C28 H28A 0.9300 . ?
C29 C31 1.405(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.383(13) . ?
C30 H30A 0.9300 . ?
C31 C44 1.473(12) . ?
C32 N14 1.318(15) . ?
C32 C34 1.368(15) . ?
C32 H32A 0.9300 . ?
C33 C36 1.371(14) . ?
C33 C35 1.383(15) . ?
C33 H33A 0.9300 . ?
C34 C36 1.412(14) . ?
C34 H34A 0.9300 . ?
C35 N14 1.330(14) . ?
C35 H35A 0.9300 . ?
C36 C43 1.458(13) . ?
C37 C39 1.376(13) . ?
C37 C41 1.392(13) . ?
C37 H37A 0.9300 . ?
C38 C41 1.370(13) . ?
C38 C40 1.389(13) . ?
C38 H38A 0.9300 . ?
C39 N15 1.344(12) . ?
C39 H39A 0.9300 . ?
C40 N15 1.324(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.498(12) . ?
C42 N16 1.304(12) . ?
C42 N17 1.333(11) . ?
C43 N16 1.328(11) . ?
C43 N18 1.341(11) . ?
C44 N18 1.339(12) . ?
C44 N17 1.341(11) . ?
C45 N19 1.340(15) . ?
C45 C47 1.370(16) . ?
C45 H45A 0.9300 . ?
C46 N19 1.345(14) . ?
C46 C48 1.355(15) . ?
C46 H46A 0.9300 . ?
C47 C49 1.375(14) . ?
C47 H47A 0.9300 . ?
C48 C49 1.378(13) . ?
C48 H48A 0.9300 . ?
C49 C62 1.494(13) . ?
C50 C52 1.386(14) . ?
C50 C53 1.405(12) . ?
C50 C60 1.498(13) . ?
C51 N20 1.340(12) . ?
C51 C52 1.386(13) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.360(12) . ?
C53 H53A 0.9300 . ?
C54 N20 1.343(12) . ?
C54 H54A 0.9300 . ?
C55 C59 1.369(14) . ?
C55 C56 1.391(13) . ?
C55 C61 1.500(12) . ?
C56 C58 1.364(13) . ?
C56 H56A 0.9300 . ?
C57 N21 1.335(12) . ?
C57 C59 1.373(13) . ?
C57 H57A 0.9300 . ?
C58 N21 1.320(14) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 N23 1.324(13) . ?
C60 N24 1.334(11) . ?
C61 N24 1.299(11) . ?
C61 N22 1.352(12) . ?
C62 N23 1.328(12) . ?
C62 N22 1.346(11) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8503 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8503 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8499 . ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8508 . ?
O9W H9WA 0.8501 . ?
O9W H9WB 0.8512 . ?
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
_geom_torsion_publ_flag
O3 C1 C2 N1 -154.6(7) . . . . ?
O1 C1 C2 N1 28.7(11) . . . . ?
O4 C3 C4 N1 -179.1(9) . . . . ?
O2 C3 C4 N1 5.0(14) . . . . ?
O7 C5 C6 N2 151.1(7) . . . . ?
O5 C5 C6 N2 -32.3(10) . . . . ?
O8 C7 C8 N2 172.2(9) . . . . ?
O6 C7 C8 N2 -10.8(13) . . . . ?
O15 C9 C10 N4 130.1(11) . . . . ?
O13 C9 C10 N4 -52.9(14) . . . . ?
O16 C11 C12 N4 -154.5(9) . . . . ?
O14 C11 C12 N4 24.7(13) . . . . ?
O9 C13 C14 N3 -22.6(11) . . . . ?
O11 C13 C14 N3 158.6(7) . . . . ?
O10 C15 C16 N3 -9.9(13) . . . . ?
O12 C15 C16 N3 171.9(7) . . . . ?
N5 C23 C25 N6 -54.5(11) . . . . ?
N5 C24 C26 N6 50.8(11) . . . . ?
N13 C28 C29 C31 -0.6(16) . . . . ?
N13 C27 C30 C31 -0.1(14) . . . . ?
C27 C30 C31 C29 0.9(14) . . . . ?
C27 C30 C31 C44 -176.7(8) . . . . ?
C28 C29 C31 C30 -0.5(15) . . . . ?
C28 C29 C31 C44 177.1(9) . . . . ?
N14 C32 C34 C36 0.5(19) . . . . ?
C36 C33 C35 N14 -0.8(17) . . . . ?
C35 C33 C36 C34 0.3(15) . . . . ?
C35 C33 C36 C43 178.6(9) . . . . ?
C32 C34 C36 C33 -0.1(16) . . . . ?
C32 C34 C36 C43 -178.4(10) . . . . ?
C41 C37 C39 N15 1.7(14) . . . . ?
C41 C38 C40 N15 -0.3(15) . . . . ?
C40 C38 C41 C37 -0.2(14) . . . . ?
C40 C38 C41 C42 176.9(8) . . . . ?
C39 C37 C41 C38 -0.5(14) . . . . ?
C39 C37 C41 C42 -177.5(8) . . . . ?
C38 C41 C42 N16 -8.6(13) . . . . ?
C37 C41 C42 N16 168.4(9) . . . . ?
C38 C41 C42 N17 170.6(9) . . . . ?
C37 C41 C42 N17 -12.4(13) . . . . ?
C33 C36 C43 N16 -1.5(14) . . . . ?
C34 C36 C43 N16 176.8(9) . . . . ?
C33 C36 C43 N18 179.3(8) . . . . ?
C34 C36 C43 N18 -2.4(14) . . . . ?
C30 C31 C44 N18 9.2(13) . . . . ?
C29 C31 C44 N18 -168.4(9) . . . . ?
C30 C31 C44 N17 -171.9(8) . . . . ?
C29 C31 C44 N17 10.6(13) . . . . ?
N19 C45 C47 C49 -0.8(18) . . . . ?
N19 C46 C48 C49 -0.6(16) . . . . ?
C45 C47 C49 C48 -0.1(15) . . . . ?
C45 C47 C49 C62 -179.7(10) . . . . ?
C46 C48 C49 C47 0.7(14) . . . . ?
C46 C48 C49 C62 -179.7(9) . . . . ?
N20 C51 C52 C50 -1.7(16) . . . . ?
C53 C50 C52 C51 1.6(15) . . . . ?
C60 C50 C52 C51 -178.3(9) . . . . ?
C52 C50 C53 C54 -0.3(13) . . . . ?
C60 C50 C53 C54 179.7(8) . . . . ?
C50 C53 C54 N20 -1.3(14) . . . . ?
C59 C55 C56 C58 -1.1(14) . . . . ?
C61 C55 C56 C58 -178.0(9) . . . . ?
C55 C56 C58 N21 3.4(16) . . . . ?
C56 C55 C59 C57 -2.0(14) . . . . ?
C61 C55 C59 C57 175.0(8) . . . . ?
N21 C57 C59 C55 3.1(15) . . . . ?
C52 C50 C60 N23 175.8(9) . . . . ?
C53 C50 C60 N23 -4.2(13) . . . . ?
C52 C50 C60 N24 -4.1(14) . . . . ?
C53 C50 C60 N24 176.0(8) . . . . ?
C59 C55 C61 N24 10.5(13) . . . . ?
C56 C55 C61 N24 -172.7(9) . . . . ?
C59 C55 C61 N22 -170.2(9) . . . . ?
C56 C55 C61 N22 6.6(13) . . . . ?
C47 C49 C62 N23 1.2(14) . . . . ?
C48 C49 C62 N23 -178.4(9) . . . . ?
C47 C49 C62 N22 -179.5(9) . . . . ?
C48 C49 C62 N22 0.9(13) . . . . ?
N8 C17 N1 C2 -7.0(11) . . . . ?
N7 C17 N1 C2 175.4(7) . . . . ?
N8 C17 N1 C4 -163.8(8) . . . . ?
N7 C17 N1 C4 18.6(12) . . . . ?
C1 C2 N1 C17 69.8(10) . . . . ?
C1 C2 N1 C4 -132.9(8) . . . . ?
C3 C4 N1 C17 -104.9(9) . . . . ?
C3 C4 N1 C2 98.1(10) . . . . ?
N7 C18 N2 C8 164.1(8) . . . . ?
N9 C18 N2 C8 -19.1(12) . . . . ?
N7 C18 N2 C6 12.3(11) . . . . ?
N9 C18 N2 C6 -170.8(7) . . . . ?
C7 C8 N2 C18 112.2(9) . . . . ?
C7 C8 N2 C6 -96.3(9) . . . . ?
C5 C6 N2 C18 -63.8(10) . . . . ?
C5 C6 N2 C8 143.9(8) . . . . ?
N11 C21 N3 C16 -14.2(13) . . . . ?
N10 C21 N3 C16 163.8(8) . . . . ?
N11 C21 N3 C14 177.3(8) . . . . ?
N10 C21 N3 C14 -4.7(12) . . . . ?
C15 C16 N3 C21 104.4(10) . . . . ?
C15 C16 N3 C14 -87.1(11) . . . . ?
C13 C14 N3 C21 -64.2(11) . . . . ?
C13 C14 N3 C16 127.0(9) . . . . ?
N11 C20 N4 C12 171.4(8) . . . . ?
N12 C20 N4 C12 -8.8(14) . . . . ?
N11 C20 N4 C10 -11.2(14) . . . . ?
N12 C20 N4 C10 168.6(9) . . . . ?
C11 C12 N4 C20 -97.1(11) . . . . ?
C11 C12 N4 C10 85.5(12) . . . . ?
C9 C10 N4 C20 100.0(12) . . . . ?
C9 C10 N4 C12 -82.5(12) . . . . ?
N8 C19 N5 C23 11.1(13) . . . . ?
N9 C19 N5 C23 -170.2(8) . . . . ?
N8 C19 N5 C24 170.3(8) . . . . ?
N9 C19 N5 C24 -10.9(13) . . . . ?
C25 C23 N5 C19 -143.6(9) . . . . ?
C25 C23 N5 C24 55.4(11) . . . . ?
C26 C24 N5 C19 146.3(9) . . . . ?
C26 C24 N5 C23 -53.2(11) . . . . ?
N10 C22 N6 C26 -3.0(13) . . . . ?
N12 C22 N6 C26 177.4(8) . . . . ?
N10 C22 N6 C25 -168.5(9) . . . . ?
N12 C22 N6 C25 12.0(14) . . . . ?
C24 C26 N6 C22 139.9(9) . . . . ?
C24 C26 N6 C25 -53.6(12) . . . . ?
C23 C25 N6 C22 -138.0(9) . . . . ?
C23 C25 N6 C26 55.3(12) . . . . ?
N8 C17 N7 C18 5.7(13) . . . . ?
N1 C17 N7 C18 -176.9(8) . . . . ?
N9 C18 N7 C17 -4.6(13) . . . . ?
N2 C18 N7 C17 172.0(7) . . . . ?
N7 C17 N8 C19 -2.5(12) . . . . ?
N1 C17 N8 C19 -179.9(7) . . . . ?
N5 C19 N8 C17 176.3(8) . . . . ?
N9 C19 N8 C17 -2.3(12) . . . . ?
N7 C18 N9 C19 0.4(12) . . . . ?
N2 C18 N9 C19 -176.0(7) . . . . ?
N5 C19 N9 C18 -175.4(8) . . . . ?
N8 C19 N9 C18 3.2(12) . . . . ?
N11 C21 N10 C22 2.9(13) . . . . ?
N3 C21 N10 C22 -174.9(8) . . . . ?
N12 C22 N10 C21 2.0(13) . . . . ?
N6 C22 N10 C21 -177.5(8) . . . . ?
N12 C20 N11 C21 1.5(13) . . . . ?
N4 C20 N11 C21 -178.8(8) . . . . ?
N10 C21 N11 C20 -4.5(13) . . . . ?
N3 C21 N11 C20 173.3(8) . . . . ?
N11 C20 N12 C22 2.6(13) . . . . ?
N4 C20 N12 C22 -177.1(8) . . . . ?
N10 C22 N12 C20 -4.5(13) . . . . ?
N6 C22 N12 C20 175.0(8) . . . . ?
C30 C27 N13 C28 -1.0(14) . . . . ?
C30 C27 N13 Zn1 169.0(7) . . . . ?
C29 C28 N13 C27 1.4(15) . . . . ?
C29 C28 N13 Zn1 -169.1(8) . . . . ?
C34 C32 N14 C35 -1.0(18) . . . . ?
C33 C35 N14 C32 1.1(17) . . . . ?
C38 C40 N15 C39 1.4(14) . . . . ?
C38 C40 N15 Zn2 -178.0(7) . . . 1_554 ?
C37 C39 N15 C40 -2.1(14) . . . . ?
C37 C39 N15 Zn2 177.3(7) . . . 1_554 ?
N17 C42 N16 C43 1.1(15) . . . . ?
C41 C42 N16 C43 -179.8(8) . . . . ?
N18 C43 N16 C42 -1.6(14) . . . . ?
C36 C43 N16 C42 179.2(9) . . . . ?
N16 C42 N17 C44 -0.4(14) . . . . ?
C41 C42 N17 C44 -179.5(7) . . . . ?
N18 C44 N17 C42 0.1(12) . . . . ?
C31 C44 N17 C42 -178.7(8) . . . . ?
N17 C44 N18 C43 -0.6(13) . . . . ?
C31 C44 N18 C43 178.3(7) . . . . ?
N16 C43 N18 C44 1.4(13) . . . . ?
C36 C43 N18 C44 -179.5(8) . . . . ?
C47 C45 N19 C46 0.9(17) . . . . ?
C48 C46 N19 C45 -0.2(16) . . . . ?
C52 C51 N20 C54 0.3(14) . . . . ?
C52 C51 N20 Zn3 173.2(8) . . . 1_554 ?
C53 C54 N20 C51 1.3(14) . . . . ?
C53 C54 N20 Zn3 -171.6(7) . . . 1_554 ?
C56 C58 N21 C57 -2.3(15) . . . . ?
C56 C58 N21 Zn4 173.7(8) . . . . ?
C59 C57 N21 C58 -1.0(14) . . . . ?
C59 C57 N21 Zn4 -176.7(7) . . . . ?
N23 C62 N22 C61 1.8(13) . . . . ?
C49 C62 N22 C61 -177.5(8) . . . . ?
N24 C61 N22 C62 0.2(13) . . . . ?
C55 C61 N22 C62 -179.0(7) . . . . ?
N24 C60 N23 C62 1.3(14) . . . . ?
C50 C60 N23 C62 -178.5(8) . . . . ?
N22 C62 N23 C60 -2.5(14) . . . . ?
C49 C62 N23 C60 176.7(8) . . . . ?
N22 C61 N24 C60 -1.3(13) . . . . ?
C55 C61 N24 C60 178.0(8) . . . . ?
N23 C60 N24 C61 0.4(14) . . . . ?
C50 C60 N24 C61 -179.7(8) . . . . ?
O3 C1 O1 Zn1 -168.8(6) . . . . ?
C2 C1 O1 Zn1 7.8(12) . . . . ?
O4 C3 O2 Zn1 173.2(8) . . . . ?
C4 C3 O2 Zn1 -11.1(16) . . . . ?
O1 Zn1 O2 C3 -28.1(12) . . . . ?
O12 Zn1 O2 C3 -153.8(10) 2_546 . . . ?
N13 Zn1 O2 C3 95.7(10) . . . . ?
O1 C1 O3 Zn2 3.2(10) . . . 1_455 ?
C2 C1 O3 Zn2 -173.5(6) . . . 1_455 ?
O7 C5 O5 Zn2 171.1(6) . . . . ?
C6 C5 O5 Zn2 -5.4(9) . . . . ?
O8 C7 O6 Zn2 -168.9(9) . . . . ?
C8 C7 O6 Zn2 14.2(13) . . . . ?
O11 C13 O9 Zn3 129.5(8) . . . . ?
C14 C13 O9 Zn3 -49.2(12) . . . . ?
O12 C15 O10 Zn3 -151.0(9) . . . . ?
C16 C15 O10 Zn3 30.9(16) . . . . ?
O9 C13 O11 Zn4 -7.3(10) . . . 1_655 ?
C14 C13 O11 Zn4 171.4(6) . . . 1_655 ?
O10 C15 O12 Zn1 -176.0(6) . . . 2_556 ?
C16 C15 O12 Zn1 2.1(11) . . . 2_556 ?
O15 C9 O13 Zn4 -101.7(11) . . . . ?
C10 C9 O13 Zn4 81.3(11) . . . . ?
O16 C11 O14 Zn4 137.7(10) . . . . ?
C12 C11 O14 Zn4 -41.5(15) . . . . ?
O13 C9 O15 Zn3 14.0(15) . . . 1_455 ?
C10 C9 O15 Zn3 -169.1(8) . . . 1_455 ?
