#------------------------------------------------------------------------------
#$Date: 2019-11-05 19:41:40 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701761.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_7701761
loop_
_publ_author_name
'Zhao, Na'
'Li, Yu'
'Gu, Jin-Zhong'
'Kirillova, Marina V.'
'Kirillov, Alexander M.'
_publ_section_title
;
 Hydrothermal generation, structural versatility and properties of
 metal(ii)-organic architectures driven by a pyridine-tricarboxylic acid.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8361
_journal_page_last               8374
_journal_paper_doi               10.1039/c9dt01253b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C58 H42 N8 O16 Zn4'
_chemical_formula_weight         1368.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-30 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.638(4)
_cell_angle_beta                 96.974(4)
_cell_angle_gamma                107.470(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7780(5)
_cell_length_b                   10.2686(4)
_cell_length_c                   29.0787(16)
_cell_measurement_reflns_used    17706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.050
_cell_measurement_theta_min      3.398
_cell_volume                     2757.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17706
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.398
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_transmission_factor_max   0.661
_exptl_transmission_factor_min   0.633
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+2.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6644
_reflns_number_total             9748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01253b2.cif
_cod_data_source_block           371-15Zn
_cod_database_code               7701761
_shelx_shelxl_version_number     2014/7
_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   0.652
_shelx_estimated_absorpt_t_max   0.682
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.10538(6) 1.14504(5) 0.43457(2) 0.02645(15) Uani 1 1 d . .
Zn2 Zn -0.15803(6) 0.88765(5) 0.38068(2) 0.02474(14) Uani 1 1 d . .
Zn3 Zn 0.36423(6) 0.84604(5) 0.06120(2) 0.02975(15) Uani 1 1 d . .
Zn4 Zn 0.62830(6) 1.09855(5) 0.11585(2) 0.02858(15) Uani 1 1 d . .
N1 N 0.2864(4) 0.2896(4) 0.59552(13) 0.0229(8) Uani 1 1 d . .
N2 N 0.2348(4) 1.7184(4) -0.09929(13) 0.0254(9) Uani 1 1 d . .
N3 N 0.5393(4) 1.1153(4) 0.17562(14) 0.0307(10) Uani 1 1 d . .
N4 N 0.2292(4) 1.1528(4) 0.38124(14) 0.0297(9) Uani 1 1 d . .
N5 N 0.2441(4) 0.8399(4) 0.11554(13) 0.0293(9) Uani 1 1 d . .
N6 N -0.0774(4) 0.8619(4) 0.31991(13) 0.0273(9) Uani 1 1 d . .
N7 N 0.8541(5) 0.2577(5) 0.3226(2) 0.0583(14) Uani 1 1 d . .
N8 N 0.5883(8) 0.7125(6) 0.1830(3) 0.089(2) Uani 1 1 d . .
O1 O 0.0269(3) 0.8466(3) 0.42000(11) 0.0290(8) Uani 1 1 d . .
O2 O 0.1653(3) 1.0100(3) 0.47236(11) 0.0346(8) Uani 1 1 d . .
O3 O 0.1754(4) 0.3144(3) 0.47425(11) 0.0349(8) Uani 1 1 d . .
O4 O 0.0936(4) 0.4022(3) 0.41307(12) 0.0484(10) Uani 1 1 d . .
O5 O 0.3642(3) 0.1164(3) 0.65150(12) 0.0343(8) Uani 1 1 d . .
O6 O 0.5951(4) 0.2409(4) 0.66016(15) 0.0584(12) Uani 1 1 d . .
O7 O 0.3104(4) 0.9849(3) 0.02414(11) 0.0382(9) Uani 1 1 d . .
O8 O 0.4525(3) 1.1492(3) 0.07566(12) 0.0341(8) Uani 1 1 d . .
O9 O 0.4079(5) 1.6001(4) 0.07885(15) 0.0817(16) Uani 1 1 d . .
O10 O 0.2906(4) 1.6758(3) 0.02307(12) 0.0383(9) Uani 1 1 d . .
O11 O -0.0496(4) 1.7701(4) -0.17649(14) 0.0565(11) Uani 1 1 d . .
O12 O 0.1746(4) 1.9058(4) -0.15279(13) 0.0444(10) Uani 1 1 d . .
O13 O -0.0898(4) 1.0755(4) 0.40452(14) 0.0324(9) Uani 1 1 d . .
O14 O 0.5627(3) 0.9139(3) 0.08929(13) 0.0394(9) Uani 1 1 d . .
H2 H 0.5309 0.9819 0.0855 0.63(16) Uiso 1 1 d R .
O15 O 0.2099(5) 0.4690(5) 0.23409(19) 0.1054(19) Uani 1 1 d . .
H1W H 0.1628 0.3978 0.2167 0.126 Uiso 1 1 d R U
H2W H 0.1949 0.4885 0.2613 0.126 Uiso 1 1 d R U
O16 O 0.1548(5) 0.5316(4) 0.32495(16) 0.0864(15) Uani 1 1 d . .
H3W H 0.2305 0.6005 0.3292 0.104 Uiso 1 1 d R U
H4W H 0.1365 0.4937 0.3501 0.104 Uiso 1 1 d R U
C1 C 0.1183(5) 0.8866(4) 0.45525(17) 0.0244(11) Uani 1 1 d . .
C2 C 0.1808(4) 0.7849(4) 0.47895(15) 0.0206(10) Uani 1 1 d . .
C3 C 0.1454(4) 0.6528(4) 0.45875(15) 0.0224(10) Uani 1 1 d . .
H3 H 0.0880 0.6311 0.4300 0.027 Uiso 1 1 calc R U
C4 C 0.1932(4) 0.5515(4) 0.48028(15) 0.0192(10) Uani 1 1 d . .
C5 C 0.1502(5) 0.4139(4) 0.45376(18) 0.0261(11) Uani 1 1 d . .
C6 C 0.2829(5) 0.5868(4) 0.52335(16) 0.0234(10) Uani 1 1 d . .
C7 C 0.3216(5) 0.7214(4) 0.54237(17) 0.0294(11) Uani 1 1 d . .
H7 H 0.3826 0.7454 0.5705 0.035 Uiso 1 1 calc R U
C8 C 0.2724(5) 0.8199(4) 0.52082(17) 0.0297(11) Uani 1 1 d . .
H8 H 0.3002 0.9089 0.5342 0.036 Uiso 1 1 calc R U
C9 C 0.3379(5) 0.4887(4) 0.55179(16) 0.0223(10) Uani 1 1 d . .
C10 C 0.2433(5) 0.3749(4) 0.56752(16) 0.0247(10) Uani 1 1 d . .
H10 H 0.1447 0.3568 0.5581 0.030 Uiso 1 1 calc R U
C11 C 0.4290(5) 0.3160(5) 0.61025(17) 0.0292(11) Uani 1 1 d . .
C12 C 0.4684(5) 0.2170(5) 0.64330(18) 0.0325(12) Uani 1 1 d . .
C13 C 0.5298(5) 0.4273(5) 0.59602(19) 0.0410(14) Uani 1 1 d . .
H13 H 0.6278 0.4439 0.6062 0.049 Uiso 1 1 calc R U
C14 C 0.4845(5) 0.5148(5) 0.56640(18) 0.0382(13) Uani 1 1 d . .
H14 H 0.5518 0.5899 0.5565 0.046 Uiso 1 1 calc R U
C15 C 0.3609(5) 1.1079(5) 0.04060(16) 0.0257(11) Uani 1 1 d . .
C16 C 0.3031(5) 1.2119(4) 0.01617(16) 0.0243(10) Uani 1 1 d . .
C17 C 0.3390(5) 1.3436(4) 0.03575(16) 0.0257(11) Uani 1 1 d . .
H17 H 0.3955 1.3649 0.0647 0.031 Uiso 1 1 calc R U
C18 C 0.2949(5) 1.4454(4) 0.01431(16) 0.0245(10) Uani 1 1 d . .
C19 C 0.3362(5) 1.5828(5) 0.04065(17) 0.0302(11) Uani 1 1 d . .
C20 C 0.2099(5) 1.4135(4) -0.02989(16) 0.0245(10) Uani 1 1 d . .
C21 C 0.1700(5) 1.2794(5) -0.04878(18) 0.0353(12) Uani 1 1 d . .
H21 H 0.1112 1.2562 -0.0773 0.042 Uiso 1 1 calc R U
C22 C 0.2154(5) 1.1790(5) -0.02631(18) 0.0362(13) Uani 1 1 d . .
H22 H 0.1871 1.0901 -0.0397 0.043 Uiso 1 1 calc R U
C23 C 0.1648(5) 1.5152(4) -0.05890(16) 0.0267(11) Uani 1 1 d . .
C24 C 0.0219(5) 1.4947(5) -0.07663(19) 0.0409(14) Uani 1 1 d . .
H24 H -0.0503 1.4201 -0.0686 0.049 Uiso 1 1 calc R U
C25 C -0.0128(5) 1.5862(5) -0.1064(2) 0.0442(14) Uani 1 1 d . .
H25 H -0.1087 1.5739 -0.1185 0.053 Uiso 1 1 calc R U
C26 C 0.0955(5) 1.6955(5) -0.11794(17) 0.0308(12) Uani 1 1 d . .
C27 C 0.0693(6) 1.7988(5) -0.15158(18) 0.0366(13) Uani 1 1 d . .
C28 C 0.2676(5) 1.6284(4) -0.07132(16) 0.0253(11) Uani 1 1 d . .
H28 H 0.3642 1.6426 -0.0596 0.030 Uiso 1 1 calc R U
C29 C 0.4681(6) 1.2051(5) 0.18237(18) 0.0416(14) Uani 1 1 d . .
H29 H 0.4567 1.2619 0.1588 0.050 Uiso 1 1 calc R U
C30 C 0.4109(6) 1.2175(5) 0.22246(17) 0.0400(14) Uani 1 1 d . .
H30 H 0.3623 1.2817 0.2256 0.048 Uiso 1 1 calc R U
C31 C 0.4251(5) 1.1349(5) 0.25824(16) 0.0276(11) Uani 1 1 d . .
C32 C 0.4978(6) 1.0407(5) 0.25082(19) 0.0426(14) Uani 1 1 d . .
H32 H 0.5092 0.9815 0.2736 0.051 Uiso 1 1 calc R U
C33 C 0.5526(6) 1.0349(5) 0.21001(19) 0.0438(15) Uani 1 1 d . .
H33 H 0.6017 0.9715 0.2060 0.053 Uiso 1 1 calc R U
C34 C 0.3614(5) 1.1432(5) 0.30155(17) 0.0301(11) Uani 1 1 d . .
C35 C 0.2514(6) 1.2025(6) 0.3025(2) 0.0520(17) Uani 1 1 d . .
H35 H 0.2189 1.2395 0.2761 0.062 Uiso 1 1 calc R U
C36 C 0.1906(6) 1.2061(6) 0.3425(2) 0.0508(16) Uani 1 1 d . .
H36 H 0.1186 1.2481 0.3425 0.061 Uiso 1 1 calc R U
C37 C 0.3342(5) 1.0951(5) 0.38002(18) 0.0359(12) Uani 1 1 d . .
H37 H 0.3636 1.0576 0.4068 0.043 Uiso 1 1 calc R U
C38 C 0.4012(5) 1.0877(5) 0.34185(17) 0.0368(13) Uani 1 1 d . .
H38 H 0.4733 1.0455 0.3430 0.044 Uiso 1 1 calc R U
C39 C 0.1703(6) 0.9273(5) 0.12192(18) 0.0403(13) Uani 1 1 d . .
H39 H 0.1639 0.9877 0.0991 0.048 Uiso 1 1 calc R U
C40 C 0.1030(6) 0.9329(5) 0.16049(17) 0.0383(13) Uani 1 1 d . .
H40 H 0.0530 0.9961 0.1633 0.046 Uiso 1 1 calc R U
C41 C 0.1098(5) 0.8449(4) 0.19484(16) 0.0266(11) Uani 1 1 d . .
C42 C 0.1839(5) 0.7526(5) 0.18802(18) 0.0379(13) Uani 1 1 d . .
H42 H 0.1900 0.6897 0.2100 0.045 Uiso 1 1 calc R U
C43 C 0.2496(5) 0.7538(5) 0.14814(17) 0.0358(13) Uani 1 1 d . .
H43 H 0.2997 0.6912 0.1442 0.043 Uiso 1 1 calc R U
C44 C 0.0437(5) 0.8517(5) 0.23804(17) 0.0274(11) Uani 1 1 d . .
C45 C -0.0664(5) 0.9085(5) 0.23993(16) 0.0349(12) Uani 1 1 d . .
H45 H -0.1019 0.9448 0.2138 0.042 Uiso 1 1 calc R U
C46 C -0.1238(6) 0.9111(5) 0.28104(18) 0.0379(13) Uani 1 1 d . .
H46 H -0.1987 0.9492 0.2817 0.046 Uiso 1 1 calc R U
C47 C 0.0293(6) 0.8073(5) 0.31780(17) 0.0432(15) Uani 1 1 d . .
H47 H 0.0635 0.7720 0.3443 0.052 Uiso 1 1 calc R U
C48 C 0.0912(6) 0.8007(6) 0.27806(18) 0.0452(15) Uani 1 1 d . .
H48 H 0.1655 0.7614 0.2783 0.054 Uiso 1 1 calc R U
C49 C 0.8003(7) 0.3482(7) 0.3405(2) 0.069(2) Uani 1 1 d . .
H49 H 0.7963 0.3502 0.3723 0.083 Uiso 1 1 calc R U
C50 C 0.7490(7) 0.4410(7) 0.3150(2) 0.0631(19) Uani 1 1 d . .
H50 H 0.7108 0.5011 0.3297 0.076 Uiso 1 1 calc R U
C51 C 0.7553(6) 0.4432(5) 0.2676(2) 0.0440(14) Uani 1 1 d . .
C52 C 0.8153(6) 0.3512(6) 0.2490(2) 0.0519(16) Uani 1 1 d . .
H52 H 0.8236 0.3487 0.2175 0.062 Uiso 1 1 calc R U
C53 C 0.8624(7) 0.2640(6) 0.2768(2) 0.0609(18) Uani 1 1 d . .
H53 H 0.9033 0.2044 0.2631 0.073 Uiso 1 1 calc R U
C54 C 0.6982(6) 0.5353(6) 0.2382(2) 0.0464(15) Uani 1 1 d . .
C55 C 0.5995(7) 0.5950(6) 0.2530(2) 0.068(2) Uani 1 1 d . .
H55 H 0.5701 0.5785 0.2821 0.082 Uiso 1 1 calc R U
C56 C 0.5447(8) 0.6786(7) 0.2249(3) 0.080(2) Uani 1 1 d . .
H56 H 0.4749 0.7132 0.2350 0.096 Uiso 1 1 calc R U
C57 C 0.6779(9) 0.6532(7) 0.1684(3) 0.084(2) Uani 1 1 d . .
H57 H 0.7033 0.6696 0.1389 0.101 Uiso 1 1 calc R U
C58 C 0.7378(8) 0.5663(6) 0.1947(2) 0.069(2) Uani 1 1 d . .
H58 H 0.8037 0.5296 0.1830 0.083 Uiso 1 1 calc R U
H1 H -0.112(6) 1.118(6) 0.390(2) 0.05(2) Uiso 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
O13 Zn1 O3 122.57(14) . 1_565
O13 Zn1 O2 112.64(15) . .
O3 Zn1 O2 104.21(13) 1_565 .
O13 Zn1 N4 104.15(16) . .
O3 Zn1 N4 110.84(15) 1_565 .
O2 Zn1 N4 100.33(14) . .
O13 Zn2 N6 111.24(16) . .
O13 Zn2 N1 133.43(15) . 2_566
N6 Zn2 N1 115.28(14) . 2_566
O13 Zn2 O5 98.53(14) . 2_566
N6 Zn2 O5 95.66(14) . 2_566
N1 Zn2 O5 79.14(13) 2_566 2_566
O13 Zn2 O1 91.05(14) . .
N6 Zn2 O1 89.66(13) . .
N1 Zn2 O1 87.36(12) 2_566 .
O5 Zn2 O1 166.50(12) 2_566 .
O14 Zn3 O10 121.78(13) . 1_545
O14 Zn3 O7 110.66(14) . .
O10 Zn3 O7 106.17(14) 1_545 .
O14 Zn3 N5 105.08(15) . .
O10 Zn3 N5 109.97(15) 1_545 .
O7 Zn3 N5 101.34(14) . .
O14 Zn4 N3 111.09(15) . .
O14 Zn4 N2 135.61(15) . 2_685
N3 Zn4 N2 113.30(15) . 2_685
O14 Zn4 O12 98.17(14) . 2_685
N3 Zn4 O12 92.98(15) . 2_685
N2 Zn4 O12 79.50(14) 2_685 2_685
O14 Zn4 O8 92.25(14) . .
N3 Zn4 O8 90.03(14) . .
N2 Zn4 O8 87.96(13) 2_685 .
O12 Zn4 O8 167.29(13) 2_685 .
C10 N1 C11 119.1(4) . .
C10 N1 Zn2 127.3(3) . 2_566
C11 N1 Zn2 113.6(3) . 2_566
C28 N2 C26 118.9(4) . .
C28 N2 Zn4 127.6(3) . 2_685
C26 N2 Zn4 113.4(3) . 2_685
C29 N3 C33 116.8(4) . .
C29 N3 Zn4 123.1(3) . .
C33 N3 Zn4 120.0(3) . .
C36 N4 C37 116.4(4) . .
C36 N4 Zn1 117.4(3) . .
C37 N4 Zn1 125.8(3) . .
C43 N5 C39 117.0(4) . .
C43 N5 Zn3 119.5(3) . .
C39 N5 Zn3 123.2(3) . .
C47 N6 C46 116.7(4) . .
C47 N6 Zn2 123.0(3) . .
C46 N6 Zn2 120.0(3) . .
C49 N7 C53 114.8(5) . .
C57 N8 C56 116.7(6) . .
C1 O1 Zn2 142.6(3) . .
C1 O2 Zn1 115.7(3) . .
C5 O3 Zn1 111.8(3) . 1_545
C12 O5 Zn2 115.6(3) . 2_566
C15 O7 Zn3 116.9(3) . .
C15 O8 Zn4 141.1(3) . .
C19 O10 Zn3 111.8(3) . 1_565
C27 O12 Zn4 114.8(3) . 2_685
Zn1 O13 Zn2 117.84(17) . .
Zn1 O13 H1 116(5) . .
Zn2 O13 H1 112(5) . .
Zn4 O14 Zn3 116.72(16) . .
Zn4 O14 H2 47.0 . .
Zn3 O14 H2 72.0 . .
H1W O15 H2W 126.4 . .
H3W O16 H4W 111.9 . .
O1 C1 O2 124.1(4) . .
O1 C1 C2 118.7(4) . .
O2 C1 C2 117.1(4) . .
C8 C2 C3 119.3(4) . .
C8 C2 C1 121.4(4) . .
C3 C2 C1 119.3(4) . .
C2 C3 C4 122.1(4) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C6 118.3(4) . .
C3 C4 C5 116.4(4) . .
C6 C4 C5 125.2(4) . .
O4 C5 O3 122.4(4) . .
O4 C5 C4 119.1(4) . .
O3 C5 C4 118.5(4) . .
C7 C6 C4 118.8(4) . .
C7 C6 C9 116.4(4) . .
C4 C6 C9 124.8(4) . .
C8 C7 C6 122.1(4) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C2 119.3(4) . .
C7 C8 H8 120.3 . .
C2 C8 H8 120.3 . .
C10 C9 C14 117.6(4) . .
C10 C9 C6 121.0(4) . .
C14 C9 C6 121.2(4) . .
N1 C10 C9 123.4(4) . .
N1 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N1 C11 C13 120.9(4) . .
N1 C11 C12 115.7(4) . .
C13 C11 C12 123.4(4) . .
O6 C12 O5 125.6(4) . .
O6 C12 C11 118.5(4) . .
O5 C12 C11 115.9(4) . .
C11 C13 C14 119.8(4) . .
C11 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 119.3(5) . .
C9 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
O8 C15 O7 125.2(4) . .
O8 C15 C16 117.6(4) . .
O7 C15 C16 117.2(4) . .
C17 C16 C22 118.6(4) . .
C17 C16 C15 119.9(4) . .
C22 C16 C15 121.5(4) . .
C16 C17 C18 122.9(4) . .
C16 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C17 C18 C20 118.7(4) . .
C17 C18 C19 117.2(4) . .
C20 C18 C19 124.0(4) . .
O9 C19 O10 121.8(5) . .
O9 C19 C18 119.4(4) . .
O10 C19 C18 118.8(4) . .
C21 C20 C18 118.1(4) . .
C21 C20 C23 117.2(4) . .
C18 C20 C23 124.7(4) . .
C20 C21 C22 121.9(5) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C16 C22 C21 119.8(5) . .
C16 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C23 C28 118.1(4) . .
C24 C23 C20 121.6(4) . .
C28 C23 C20 120.2(4) . .
C23 C24 C25 119.3(5) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119.4(5) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
N2 C26 C25 121.2(4) . .
N2 C26 C27 115.3(4) . .
C25 C26 C27 123.5(4) . .
O11 C27 O12 125.6(5) . .
O11 C27 C26 118.3(5) . .
O12 C27 C26 116.1(4) . .
N2 C28 C23 122.9(4) . .
N2 C28 H28 118.5 . .
C23 C28 H28 118.5 . .
N3 C29 C30 123.0(5) . .
N3 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C29 C30 C31 120.3(4) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C30 C31 C32 116.4(4) . .
C30 C31 C34 121.7(4) . .
C32 C31 C34 121.8(4) . .
C33 C32 C31 119.9(5) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
N3 C33 C32 123.5(4) . .
N3 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
C38 C34 C35 116.5(4) . .
C38 C34 C31 123.0(4) . .
C35 C34 C31 120.4(4) . .
C36 C35 C34 119.7(5) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
N4 C36 C35 123.6(5) . .
N4 C36 H36 118.2 . .
C35 C36 H36 118.2 . .
N4 C37 C38 124.0(5) . .
N4 C37 H37 118.0 . .
C38 C37 H37 118.0 . .
C37 C38 C34 119.8(4) . .
C37 C38 H38 120.1 . .
C34 C38 H38 120.1 . .
N5 C39 C40 123.4(5) . .
N5 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C41 C40 C39 119.9(4) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 116.9(4) . .
C40 C41 C44 121.5(4) . .
C42 C41 C44 121.6(4) . .
C41 C42 C43 119.7(4) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
N5 C43 C42 123.0(4) . .
N5 C43 H43 118.5 . .
C42 C43 H43 118.5 . .
C45 C44 C48 117.1(4) . .
C45 C44 C41 122.1(4) . .
C48 C44 C41 120.8(4) . .
C44 C45 C46 119.3(4) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
N6 C46 C45 123.6(4) . .
N6 C46 H46 118.2 . .
C45 C46 H46 118.2 . .
N6 C47 C48 122.9(4) . .
N6 C47 H47 118.5 . .
C48 C47 H47 118.5 . .
C44 C48 C47 120.4(4) . .
C44 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
N7 C49 C50 124.5(6) . .
N7 C49 H49 117.8 . .
C50 C49 H49 117.8 . .
C51 C50 C49 119.7(6) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C52 C51 C50 115.9(5) . .
C52 C51 C54 121.5(5) . .
C50 C51 C54 122.6(5) . .
C53 C52 C51 120.2(6) . .
C53 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
N7 C53 C52 124.9(6) . .
N7 C53 H53 117.6 . .
C52 C53 H53 117.6 . .
C55 C54 C58 116.2(6) . .
C55 C54 C51 121.1(6) . .
C58 C54 C51 122.7(5) . .
C56 C55 C54 120.6(7) . .
C56 C55 H55 119.7 . .
C54 C55 H55 119.7 . .
N8 C56 C55 122.7(7) . .
N8 C56 H56 118.6 . .
C55 C56 H56 118.6 . .
N8 C57 C58 124.0(7) . .
N8 C57 H57 118.0 . .
C58 C57 H57 118.0 . .
C54 C58 C57 119.6(6) . .
C54 C58 H58 120.2 . .
C57 C58 H58 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.913(4) .
Zn1 O3 1.950(3) 1_565
Zn1 O2 1.973(3) .
Zn1 N4 2.069(4) .
Zn2 O13 1.920(4) .
Zn2 N6 2.062(4) .
Zn2 N1 2.069(4) 2_566
Zn2 O5 2.105(3) 2_566
Zn2 O1 2.177(3) .
Zn3 O14 1.921(3) .
Zn3 O10 1.934(3) 1_545
Zn3 O7 1.968(3) .
Zn3 N5 2.072(4) .
Zn4 O14 1.915(3) .
Zn4 N3 2.061(4) .
Zn4 N2 2.063(4) 2_685
Zn4 O12 2.103(3) 2_685
Zn4 O8 2.162(3) .
N1 C10 1.337(5) .
N1 C11 1.350(5) .
N1 Zn2 2.069(4) 2_566
N2 C28 1.333(5) .
N2 C26 1.350(5) .
N2 Zn4 2.063(4) 2_685
N3 C29 1.335(5) .
N3 C33 1.333(6) .
N4 C36 1.328(6) .
N4 C37 1.334(5) .
N5 C43 1.321(6) .
N5 C39 1.332(5) .
N6 C47 1.330(5) .
N6 C46 1.336(6) .
N7 C49 1.320(7) .
N7 C53 1.345(7) .
N8 C57 1.309(8) .
N8 C56 1.358(9) .
O1 C1 1.245(5) .
O2 C1 1.274(5) .
O3 C5 1.269(5) .
O3 Zn1 1.950(3) 1_545
O4 C5 1.230(6) .
O5 C12 1.266(6) .
O5 Zn2 2.105(3) 2_566
O6 C12 1.225(5) .
O7 C15 1.266(5) .
O8 C15 1.244(5) .
O9 C19 1.217(6) .
O10 C19 1.265(5) .
O10 Zn3 1.934(3) 1_565
O11 C27 1.241(6) .
O12 C27 1.264(6) .
O12 Zn4 2.103(3) 2_685
O13 H1 0.68(5) .
O14 H2 0.8500 .
O15 H1W 0.8500 .
O15 H2W 0.8500 .
O16 H3W 0.8500 .
O16 H4W 0.8501 .
C1 C2 1.504(6) .
C2 C8 1.390(6) .
C2 C3 1.388(6) .
C3 C4 1.397(5) .
C3 H3 0.9300 .
C4 C6 1.409(6) .
C4 C5 1.507(6) .
C6 C7 1.397(6) .
C6 C9 1.500(6) .
C7 C8 1.380(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.384(6) .
C9 C14 1.386(6) .
C10 H10 0.9300 .
C11 C13 1.378(6) .
C11 C12 1.519(6) .
C13 C14 1.391(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.507(6) .
C16 C17 1.378(6) .
C16 C22 1.386(7) .
C17 C18 1.382(6) .
C17 H17 0.9300 .
C18 C20 1.415(6) .
C18 C19 1.504(6) .
C20 C21 1.390(6) .
C20 C23 1.494(6) .
C21 C22 1.389(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.380(6) .
C23 C28 1.380(6) .
C24 C25 1.384(7) .
C24 H24 0.9300 .
C25 C26 1.374(7) .
C25 H25 0.9300 .
C26 C27 1.520(6) .
C28 H28 0.9300 .
C29 C30 1.371(6) .
C29 H29 0.9300 .
C30 C31 1.380(6) .
C30 H30 0.9300 .
C31 C32 1.388(6) .
C31 C34 1.482(6) .
C32 C33 1.367(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C38 1.382(6) .
C34 C35 1.388(6) .
C35 C36 1.375(7) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.367(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.376(6) .
C39 H39 0.9300 .
C40 C41 1.375(6) .
C40 H40 0.9300 .
C41 C42 1.379(6) .
C41 C44 1.490(6) .
C42 C43 1.391(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.375(6) .
C44 C48 1.376(6) .
C45 C46 1.384(6) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.377(6) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.396(8) .
C49 H49 0.9300 .
C50 C51 1.385(8) .
C50 H50 0.9300 .
C51 C52 1.382(7) .
C51 C54 1.478(7) .
C52 C53 1.367(7) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 C55 1.390(7) .
C54 C58 1.385(8) .
C55 C56 1.379(9) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 C58 1.403(8) .
C57 H57 0.9300 .
C58 H58 0.9300 .
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
O13 H1 N7 0.68(5) 2.50(5) 3.167(6) 165(6) 1_465
C47 H47 O1 0.93 2.41 2.992(6) 120.4 .
C46 H46 O5 0.93 2.65 3.195(6) 117.9 2_566
C45 H45 O12 0.93 2.55 3.466(5) 167.4 2_585
C43 H43 O9 0.93 2.57 3.315(6) 137.8 1_545
C42 H42 O15 0.93 2.45 3.305(6) 153.3 .
C40 H40 O11 0.93 2.43 3.275(6) 150.9 2_585
C38 H38 O5 0.93 2.62 3.535(5) 168.8 2_666
C36 H36 O4 0.93 2.63 3.247(6) 124.0 1_565
C36 H36 N7 0.93 2.61 3.471(7) 153.6 1_465
C33 H33 N8 0.93 2.68 3.509(8) 148.1 .
C29 H29 O8 0.93 2.64 3.116(6) 112.4 .
C28 H28 O8 0.93 2.44 3.011(5) 119.6 2_685
C10 H10 O1 0.93 2.41 2.993(5) 120.6 2_566
O16 H4W O4 0.85 2.11 2.963(6) 179.1 .
O16 H3W O6 0.85 1.96 2.807(6) 179.3 2_666
O15 H2W O16 0.85 2.00 2.853(7) 178.6 .
O15 H1W O11 0.85 2.00 2.847(7) 179.1 2_575
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
Zn2 O1 C1 O2 -29.7(8) .
Zn2 O1 C1 C2 151.7(3) .
Zn1 O2 C1 O1 -8.4(6) .
Zn1 O2 C1 C2 170.2(3) .
O1 C1 C2 C8 -173.7(4) .
O2 C1 C2 C8 7.6(6) .
O1 C1 C2 C3 5.8(6) .
O2 C1 C2 C3 -172.9(4) .
C8 C2 C3 C4 3.2(7) .
C1 C2 C3 C4 -176.3(4) .
C2 C3 C4 C6 -1.5(6) .
C2 C3 C4 C5 -178.3(4) .
Zn1 O3 C5 O4 -2.8(6) 1_545
Zn1 O3 C5 C4 178.0(3) 1_545
C3 C4 C5 O4 9.5(6) .
C6 C4 C5 O4 -167.0(4) .
C3 C4 C5 O3 -171.3(4) .
C6 C4 C5 O3 12.2(7) .
C3 C4 C6 C7 -0.8(6) .
C5 C4 C6 C7 175.7(4) .
C3 C4 C6 C9 177.2(4) .
C5 C4 C6 C9 -6.3(7) .
C4 C6 C7 C8 1.4(7) .
C9 C6 C7 C8 -176.8(4) .
C6 C7 C8 C2 0.3(7) .
C3 C2 C8 C7 -2.5(7) .
C1 C2 C8 C7 177.0(4) .
C7 C6 C9 C10 118.7(5) .
C4 C6 C9 C10 -59.4(6) .
C7 C6 C9 C14 -56.0(6) .
C4 C6 C9 C14 125.9(5) .
C11 N1 C10 C9 1.4(7) .
Zn2 N1 C10 C9 -177.3(3) 2_566
C14 C9 C10 N1 -0.5(7) .
C6 C9 C10 N1 -175.3(4) .
C10 N1 C11 C13 -1.4(7) .
Zn2 N1 C11 C13 177.4(4) 2_566
C10 N1 C11 C12 177.9(4) .
Zn2 N1 C11 C12 -3.3(5) 2_566
Zn2 O5 C12 O6 176.8(4) 2_566
Zn2 O5 C12 C11 -2.1(6) 2_566
N1 C11 C12 O6 -175.3(5) .
C13 C11 C12 O6 4.0(8) .
N1 C11 C12 O5 3.7(7) .
C13 C11 C12 O5 -177.0(5) .
N1 C11 C13 C14 0.6(8) .
C12 C11 C13 C14 -178.7(5) .
C10 C9 C14 C13 -0.4(7) .
C6 C9 C14 C13 174.5(5) .
C11 C13 C14 C9 0.3(8) .
Zn4 O8 C15 O7 26.5(8) .
Zn4 O8 C15 C16 -154.6(3) .
Zn3 O7 C15 O8 7.6(6) .
Zn3 O7 C15 C16 -171.2(3) .
O8 C15 C16 C17 -7.5(7) .
O7 C15 C16 C17 171.4(4) .
O8 C15 C16 C22 171.5(4) .
O7 C15 C16 C22 -9.5(7) .
C22 C16 C17 C18 -1.9(7) .
C15 C16 C17 C18 177.2(4) .
C16 C17 C18 C20 -0.5(7) .
C16 C17 C18 C19 177.2(4) .
Zn3 O10 C19 O9 5.5(7) 1_565
Zn3 O10 C19 C18 -177.2(3) 1_565
C17 C18 C19 O9 1.2(7) .
C20 C18 C19 O9 178.8(5) .
C17 C18 C19 O10 -176.1(4) .
C20 C18 C19 O10 1.5(7) .
C17 C18 C20 C21 2.6(6) .
C19 C18 C20 C21 -175.0(4) .
C17 C18 C20 C23 -174.7(4) .
C19 C18 C20 C23 7.7(7) .
C18 C20 C21 C22 -2.4(7) .
C23 C20 C21 C22 175.1(4) .
C17 C16 C22 C21 2.1(7) .
C15 C16 C22 C21 -176.9(4) .
C20 C21 C22 C16 0.0(8) .
C21 C20 C23 C24 55.0(6) .
C18 C20 C23 C24 -127.8(5) .
C21 C20 C23 C28 -120.5(5) .
C18 C20 C23 C28 56.7(7) .
C28 C23 C24 C25 0.9(8) .
C20 C23 C24 C25 -174.7(5) .
C23 C24 C25 C26 0.3(9) .
C28 N2 C26 C25 3.9(7) .
Zn4 N2 C26 C25 -172.7(4) 2_685
C28 N2 C26 C27 -176.6(4) .
Zn4 N2 C26 C27 6.8(5) 2_685
C24 C25 C26 N2 -2.7(8) .
C24 C25 C26 C27 177.8(5) .
Zn4 O12 C27 O11 -167.8(4) 2_685
Zn4 O12 C27 C26 9.4(6) 2_685
N2 C26 C27 O11 166.4(4) .
C25 C26 C27 O11 -14.1(8) .
N2 C26 C27 O12 -11.0(7) .
C25 C26 C27 O12 168.4(5) .
C26 N2 C28 C23 -2.7(7) .
Zn4 N2 C28 C23 173.4(3) 2_685
C24 C23 C28 N2 0.4(7) .
C20 C23 C28 N2 176.0(4) .
C33 N3 C29 C30 0.5(8) .
Zn4 N3 C29 C30 -179.0(4) .
N3 C29 C30 C31 -0.1(9) .
C29 C30 C31 C32 -0.6(8) .
C29 C30 C31 C34 -178.4(5) .
C30 C31 C32 C33 1.0(8) .
C34 C31 C32 C33 178.8(5) .
C29 N3 C33 C32 -0.1(8) .
Zn4 N3 C33 C32 179.4(4) .
C31 C32 C33 N3 -0.7(9) .
C30 C31 C34 C38 -164.1(5) .
C32 C31 C34 C38 18.2(8) .
C30 C31 C34 C35 19.3(8) .
C32 C31 C34 C35 -158.4(5) .
C38 C34 C35 C36 1.4(9) .
C31 C34 C35 C36 178.2(5) .
C37 N4 C36 C35 0.9(9) .
Zn1 N4 C36 C35 -171.7(5) .
C34 C35 C36 N4 -1.4(10) .
C36 N4 C37 C38 -0.4(8) .
Zn1 N4 C37 C38 171.4(4) .
N4 C37 C38 C34 0.5(8) .
C35 C34 C38 C37 -1.0(8) .
C31 C34 C38 C37 -177.7(5) .
C43 N5 C39 C40 1.0(8) .
Zn3 N5 C39 C40 -172.9(4) .
N5 C39 C40 C41 -0.2(9) .
C39 C40 C41 C42 -0.9(8) .
C39 C40 C41 C44 177.4(5) .
C40 C41 C42 C43 1.2(8) .
C44 C41 C42 C43 -177.1(5) .
C39 N5 C43 C42 -0.7(8) .
Zn3 N5 C43 C42 173.5(4) .
C41 C42 C43 N5 -0.5(8) .
C40 C41 C44 C45 23.0(7) .
C42 C41 C44 C45 -158.8(5) .
C40 C41 C44 C48 -157.1(5) .
C42 C41 C44 C48 21.1(7) .
C48 C44 C45 C46 -0.3(8) .
C41 C44 C45 C46 179.7(5) .
C47 N6 C46 C45 -0.4(8) .
Zn2 N6 C46 C45 174.3(4) .
C44 C45 C46 N6 0.5(8) .
C46 N6 C47 C48 0.1(8) .
Zn2 N6 C47 C48 -174.4(4) .
C45 C44 C48 C47 0.0(8) .
C41 C44 C48 C47 -179.9(5) .
N6 C47 C48 C44 0.0(9) .
C53 N7 C49 C50 2.7(10) .
N7 C49 C50 C51 -1.2(11) .
C49 C50 C51 C52 -0.7(10) .
C49 C50 C51 C54 177.8(6) .
C50 C51 C52 C53 0.8(9) .
C54 C51 C52 C53 -177.6(6) .
C49 N7 C53 C52 -2.5(10) .
C51 C52 C53 N7 0.8(10) .
C52 C51 C54 C55 159.5(6) .
C50 C51 C54 C55 -18.9(9) .
C52 C51 C54 C58 -19.9(9) .
C50 C51 C54 C58 161.8(6) .
C58 C54 C55 C56 0.7(10) .
C51 C54 C55 C56 -178.7(6) .
C57 N8 C56 C55 5.3(12) .
C54 C55 C56 N8 -3.4(11) .
C56 N8 C57 C58 -4.8(12) .
C55 C54 C58 C57 -0.2(10) .
C51 C54 C58 C57 179.2(6) .
N8 C57 C58 C54 2.4(12) .
