#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:47:13 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238367.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_7238367
loop_
_publ_author_name
'Liu, Wenlong'
'Yu, Jianghua'
'Jiang, Jiaxun'
'Yuan, Limin'
'Xu, Bin'
'Liu, Qiang'
'Qu, Botao'
'Zhang, Guoqing'
'Yan, Chaoguo'
_publ_section_title
;
 Hydrothermal syntheses, structures and luminescent properties of Zn(ii)
 coordination polymers assembled with benzene-1,2,3-tricarboxylic acid
 involving in situ ligand reactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2764
_journal_paper_doi               10.1039/c0ce00950d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'2(C48 H48 N12 O12 Zn3), 2(H2 O), 0.25(H8 O4)'
_chemical_formula_sum            'C96 H102 N24 O27 Zn6'
_chemical_formula_weight         2416.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.197(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5883(10)
_cell_length_b                   20.2922(19)
_cell_length_c                   24.9206(19)
_cell_measurement_reflns_used    3898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.17
_cell_volume                     4992.2(8)
_computing_cell_refinement       'SAINT-plus(Bruker, 2003)'
_computing_data_collection       SMART(Burker,1997--2002)
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD '
_diffrn_measurement_method       'φ and 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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8794
_refine_ls_number_restraints     936
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0463
_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)+(0.0300P)²+10.4172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                5909
_reflns_number_total             8794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00950d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7238367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91471(5) 0.28230(3) 0.96341(2) 0.01825(13) Uani 1 1 d . . .
Zn2 Zn 0.25119(5) -0.06581(3) 0.72143(2) 0.01917(13) Uani 1 1 d . . .
Zn3 Zn -0.13183(5) 0.02862(3) 0.82078(2) 0.020 Uani 1 1 d . . .
C1 C 0.5907(4) 0.1535(2) 0.90187(18) 0.0176(8) Uani 1 1 d U . .
C2 C 0.5649(4) 0.0956(2) 0.86887(18) 0.0187(8) Uani 1 1 d U . .
C3 C 0.4355(4) 0.0664(2) 0.85206(18) 0.0184(8) Uani 1 1 d U . .
C4 C 0.3365(4) 0.0941(2) 0.86890(18) 0.0202(8) Uani 1 1 d U . .
H4 H 0.2508 0.0751 0.8569 0.024 Uiso 1 1 calc R . .
C5 C 0.3630(4) 0.1497(2) 0.90331(19) 0.0212(8) Uani 1 1 d U . .
H5 H 0.2967 0.1672 0.9154 0.025 Uiso 1 1 calc R . .
C6 C 0.4893(4) 0.1788(2) 0.91948(18) 0.0195(8) Uani 1 1 d U . .
H6 H 0.5072 0.2161 0.9427 0.023 Uiso 1 1 calc R . .
C7 C 0.7208(4) 0.1922(2) 0.91561(19) 0.0207(8) Uani 1 1 d U . .
C8 C 0.6736(4) 0.0660(2) 0.8497(2) 0.0240(8) Uani 1 1 d U . .
C9 C 0.4023(5) 0.0060(2) 0.81422(19) 0.0198(8) Uani 1 1 d U . .
C10 C -0.2410(4) -0.1149(2) 0.69057(18) 0.0160(8) Uani 1 1 d U . .
C11 C -0.1495(4) -0.1233(2) 0.66210(18) 0.0160(8) Uani 1 1 d U . .
C12 C -0.1956(4) -0.1499(2) 0.60658(18) 0.0163(8) Uani 1 1 d U . .
C13 C -0.3312(4) -0.1684(2) 0.58128(19) 0.0197(8) Uani 1 1 d U . .
H13 H -0.3627 -0.1852 0.5440 0.024 Uiso 1 1 calc R . .
C14 C -0.4198(4) -0.1624(2) 0.61018(18) 0.0205(8) Uani 1 1 d U . .
H14 H -0.5092 -0.1763 0.5931 0.025 Uiso 1 1 calc R . .
C15 C -0.3742(4) -0.1356(2) 0.66475(18) 0.0177(8) Uani 1 1 d U . .
H15 H -0.4334 -0.1314 0.6845 0.021 Uiso 1 1 calc R . .
C16 C -0.2057(4) -0.0798(2) 0.74749(19) 0.0190(8) Uani 1 1 d U . .
C17 C -0.0019(4) -0.1046(2) 0.69361(19) 0.0182(8) Uani 1 1 d U . .
C18 C -0.1096(4) -0.1613(2) 0.57065(19) 0.0185(8) Uani 1 1 d U . .
C19 C 1.1276(5) 0.1820(3) 1.0017(2) 0.0378(10) Uani 1 1 d U . .
H19 H 1.1373 0.1853 0.9662 0.045 Uiso 1 1 calc R . .
C20 C 1.0582(5) 0.1960(3) 1.0707(2) 0.0335(9) Uani 1 1 d U . .
H20 H 1.0096 0.2114 1.0926 0.040 Uiso 1 1 calc R . .
C21 C 1.1547(5) 0.1491(3) 1.0875(2) 0.0371(11) Uani 1 1 d U . .
H21 H 1.1849 0.1270 1.1226 0.045 Uiso 1 1 calc R . .
C22 C 1.3089(5) 0.0968(3) 1.0420(2) 0.0439(10) Uani 1 1 d U . .
H22A H 1.2865 0.0790 1.0035 0.053 Uiso 1 1 calc R . .
H22B H 1.3174 0.0602 1.0681 0.053 Uiso 1 1 calc R . .
C23 C 1.4426(5) 0.1330(3) 1.0592(2) 0.0440(10) Uani 1 1 d U . .
H23A H 1.4677 0.1485 1.0985 0.053 Uiso 1 1 calc R . .
H23B H 1.4326 0.1711 1.0345 0.053 Uiso 1 1 calc R . .
C24 C 1.5539(5) 0.0890(3) 1.0545(2) 0.0473(11) Uani 1 1 d U . .
H24A H 1.5645 0.0511 1.0795 0.057 Uiso 1 1 calc R . .
H24B H 1.5282 0.0730 1.0153 0.057 Uiso 1 1 calc R . .
C25 C 1.6877(5) 0.1254(3) 1.0712(3) 0.0529(11) Uani 1 1 d U . .
H25A H 1.6818 0.1581 1.0420 0.064 Uiso 1 1 calc R . .
H25B H 1.7049 0.1482 1.1073 0.064 Uiso 1 1 calc R . .
C26 C 1.8900(5) 0.0576(3) 1.1272(2) 0.0424(11) Uani 1 1 d U . .
H26 H 1.8910 0.0698 1.1633 0.051 Uiso 1 1 calc R . .
C27 C 1.9395(5) 0.0121(3) 1.0599(2) 0.0409(11) Uani 1 1 d U . .
H27 H 1.9832 -0.0136 1.0410 0.049 Uiso 1 1 calc R . .
C28 C 1.8320(5) 0.0513(3) 1.0337(2) 0.0492(12) Uani 1 1 d U . .
H28 H 1.7876 0.0572 0.9944 0.059 Uiso 1 1 calc R . .
C29 C 0.7732(5) 0.3920(2) 1.0004(2) 0.0257(9) Uani 1 1 d U . .
H29 H 0.6890 0.3776 0.9756 0.031 Uiso 1 1 calc R . .
C30 C 0.9864(5) 0.3987(2) 1.0471(2) 0.0294(9) Uani 1 1 d U . .
H30 H 1.0787 0.3897 1.0605 0.035 Uiso 1 1 calc R . .
C31 C 0.9280(5) 0.4497(2) 1.0647(2) 0.0299(9) Uani 1 1 d U . .
H31 H 0.9720 0.4814 1.0921 0.036 Uiso 1 1 calc R . .
C32 C 0.6884(5) 0.4888(2) 1.0400(2) 0.0284(9) Uani 1 1 d U . .
H32A H 0.6045 0.4817 1.0077 0.034 Uiso 1 1 calc R . .
H32B H 0.7156 0.5342 1.0386 0.034 Uiso 1 1 calc R . .
C33 C 0.6643(5) 0.4772(2) 1.0957(2) 0.0286(8) Uani 1 1 d U . .
H33A H 0.7474 0.4862 1.1279 0.034 Uiso 1 1 calc R . .
H33B H 0.5961 0.5080 1.0978 0.034 Uiso 1 1 calc R . .
C34 C 0.6184(5) 0.4077(2) 1.1015(2) 0.0312(9) Uani 1 1 d U . .
H34A H 0.6925 0.3775 1.1061 0.037 Uiso 1 1 calc R . .
H34B H 0.5444 0.3960 1.0664 0.037 Uiso 1 1 calc R . .
C35 C 0.5722(5) 0.3995(3) 1.1520(2) 0.0317(9) Uani 1 1 d U . .
H35A H 0.5462 0.3540 1.1541 0.038 Uiso 1 1 calc R . .
H35B H 0.6465 0.4098 1.1874 0.038 Uiso 1 1 calc R . .
C36 C 0.4478(5) 0.4826(2) 1.1877(2) 0.0259(9) Uani 1 1 d U . .
H36 H 0.5140 0.4861 1.2243 0.031 Uiso 1 1 calc R . .
C37 C 0.3409(5) 0.4512(2) 1.0988(2) 0.0300(9) Uani 1 1 d U . .
H37 H 0.3179 0.4299 1.0635 0.036 Uiso 1 1 calc R . .
C38 C 0.2670(5) 0.4967(2) 1.1139(2) 0.0282(9) Uani 1 1 d U . .
H38 H 0.1835 0.5127 1.0898 0.034 Uiso 1 1 calc R . .
C39 C 0.4669(4) -0.1674(2) 0.76619(19) 0.0200(8) Uani 1 1 d U . .
H39 H 0.5293 -0.1368 0.7885 0.024 Uiso 1 1 calc R . .
C40 C 0.2830(5) -0.2124(2) 0.7082(2) 0.0262(9) Uani 1 1 d U . .
H40 H 0.1942 -0.2175 0.6828 0.031 Uiso 1 1 calc R . .
C41 C 0.3758(5) -0.2610(2) 0.7258(2) 0.0274(9) Uani 1 1 d U . .
H41 H 0.3632 -0.3052 0.7154 0.033 Uiso 1 1 calc R . .
C42 C 0.6241(5) -0.2631(2) 0.7942(2) 0.0261(9) Uani 1 1 d U . .
H42A H 0.6246 -0.2775 0.8314 0.031 Uiso 1 1 calc R . .
H42B H 0.6955 -0.2306 0.8010 0.031 Uiso 1 1 calc R . .
C43 C 0.6538(5) -0.3215(2) 0.7628(2) 0.0268(8) Uani 1 1 d U . .
H43A H 0.6631 -0.3068 0.7274 0.032 Uiso 1 1 calc R . .
H43B H 0.5791 -0.3526 0.7529 0.032 Uiso 1 1 calc R . .
C44 C 0.7840(5) -0.3554(2) 0.8007(2) 0.0300(9) Uani 1 1 d U . .
H44A H 0.7824 -0.3597 0.8392 0.036 Uiso 1 1 calc R . .
H44B H 0.7856 -0.3995 0.7860 0.036 Uiso 1 1 calc R . .
C45 C 0.9140(5) -0.3203(3) 0.8046(2) 0.0322(9) Uani 1 1 d U . .
H45A H 0.9006 -0.2731 0.8055 0.039 Uiso 1 1 calc R . .
H45B H 0.9857 -0.3327 0.8402 0.039 Uiso 1 1 calc R . .
C46 C 1.0076(5) -0.3942(2) 0.7484(2) 0.0272(9) Uani 1 1 d U . .
H46 H 1.0171 -0.4307 0.7721 0.033 Uiso 1 1 calc R . .
C47 C 0.9575(5) -0.2953(3) 0.7128(2) 0.0306(10) Uani 1 1 d U . .
H47 H 0.9274 -0.2519 0.7069 0.037 Uiso 1 1 calc R . .
C48 C 1.0113(5) -0.3305(2) 0.6800(2) 0.0259(10) Uani 1 1 d U . .
H48 H 1.0243 -0.3150 0.6472 0.031 Uiso 1 1 calc R . .
N1 N 1.0421(4) 0.21758(19) 1.01648(15) 0.0228(9) Uani 1 1 d . . .
N2 N 1.1993(4) 0.1406(2) 1.04315(18) 0.0330(11) Uani 1 1 d . . .
N3 N 1.9749(4) 0.0159(2) 1.11856(16) 0.0276(10) Uani 1 1 d . . .
N4 N 1.8011(4) 0.0807(3) 1.07718(19) 0.0494(14) Uani 1 1 d . . .
N5 N 0.8885(4) 0.36249(18) 1.00649(15) 0.0206(9) Uani 1 1 d . . .
N6 N 0.7922(4) 0.44534(18) 1.03446(15) 0.0207(9) Uani 1 1 d . . .
N7 N 0.3332(4) 0.51608(18) 1.17015(16) 0.0223(9) Uani 1 1 d . . .
N8 N 0.4571(4) 0.44267(19) 1.14625(17) 0.0256(9) Uani 1 1 d . . .
N9 N 0.3401(4) -0.15385(18) 0.73381(15) 0.0200(9) Uani 1 1 d . . .
N10 N 0.4926(4) -0.23192(18) 0.76214(16) 0.0212(9) Uani 1 1 d . . .
N11 N 1.0435(4) -0.39273(19) 0.70279(16) 0.0237(9) Uani 1 1 d . . .
N12 N 0.9560(4) -0.33619(19) 0.75632(17) 0.0266(10) Uani 1 1 d . . .
O1 O 0.7290(3) 0.24641(15) 0.94370(14) 0.0259(8) Uani 1 1 d . . .
O2 O 0.8120(3) 0.17249(16) 0.90015(13) 0.0254(8) Uani 1 1 d . . .
O3 O 0.7631(3) 0.03159(17) 0.88396(17) 0.0454(11) Uani 1 1 d . . .
O4 O 0.6685(3) 0.07897(17) 0.79970(16) 0.0382(10) Uani 1 1 d . . .
O5 O 0.4917(3) -0.03129(15) 0.81298(14) 0.0282(8) Uani 1 1 d . . .
O6 O 0.2747(3) -0.00148(15) 0.78341(13) 0.0262(8) Uani 1 1 d . . .
O7 O -0.1600(3) -0.02133(15) 0.74909(12) 0.0238(7) Uani 1 1 d . . .
O8 O -0.2306(3) -0.10703(18) 0.78672(14) 0.0380(9) Uani 1 1 d . . .
O9 O 0.0557(3) -0.06802(15) 0.66760(13) 0.0219(7) Uani 1 1 d . . .
O10 O 0.0555(3) -0.12644(15) 0.74259(13) 0.0251(8) Uani 1 1 d . . .
O11 O 0.0010(3) -0.19386(14) 0.59335(12) 0.0199(7) Uani 1 1 d . . .
O12 O -0.1554(3) -0.14287(17) 0.52007(13) 0.0302(8) Uani 1 1 d . . .
O1W O 0.3675(13) 0.2934(6) 0.0679(4) 0.024(3) Uani 0.25 1 d P . .
H1WB H 0.3017 0.2848 0.0769 0.028 Uiso 0.25 1 d PR . .
H1WA H 0.4229 0.2675 0.0663 0.028 Uiso 0.25 1 d PR . .
O2W O 0.648(3) 0.2714(12) 0.0475(11) 0.137(10) Uani 0.25 1 d P . .
H2WB H 0.6202 0.2628 0.0748 0.164 Uiso 0.25 1 d PR . .
H2WA H 0.5799 0.2756 0.0163 0.164 Uiso 0.25 1 d PR . .
O3W O 0.2094(9) 0.7370(5) 0.3241(4) 0.106(3) Uani 0.75 1 d P A 1
H3WA H 0.130(12) 0.723(6) 0.277(5) 0.127 Uiso 0.75 1 d P B 1
H3WB H 0.159(16) 0.695(7) 0.310(7) 0.127 Uiso 0.75 1 d P C 1
O3W' O 0.123(2) 0.7081(9) 0.3343(6) 0.055(5) Uani 0.25 1 d P D 2
H3WD H 0.0464 0.6857 0.3270 0.066 Uiso 0.25 1 d PR D 2
H3WC H 0.1590 0.6952 0.3101 0.066 Uiso 0.25 1 d PR D 2
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 O11 124.98(13) . 2_656
O1 Zn1 N1 107.06(14) . .
O11 Zn1 N1 105.16(13) 2_656 .
O1 Zn1 N5 96.48(13) . .
O11 Zn1 N5 111.42(14) 2_656 .
N1 Zn1 N5 111.48(15) . .
O6 Zn2 N9 123.71(14) . .
O6 Zn2 O9 110.17(12) . .
N9 Zn2 O9 113.38(14) . .
O6 Zn2 N7 101.58(14) . 4_565
N9 Zn2 N7 104.77(15) . 4_565
O9 Zn2 N7 99.21(13) . 4_565
O7 Zn3 N3 105.20(14) . 3_757
O7 Zn3 N11 94.35(14) . 2_656
N3 Zn3 N11 103.17(16) 3_757 2_656
O7 Zn3 O4 101.60(12) . 1_455
N3 Zn3 O4 146.81(15) 3_757 1_455
N11 Zn3 O4 93.88(14) 2_656 1_455
O7 Zn3 O3 134.33(13) . 1_455
N3 Zn3 O3 88.22(14) 3_757 1_455
N11 Zn3 O3 125.37(14) 2_656 1_455
O4 Zn3 O3 58.86(13) 1_455 1_455
O7 Zn3 C8 122.50(14) . 1_455
N3 Zn3 C8 117.15(16) 3_757 1_455
N11 Zn3 C8 110.64(15) 2_656 1_455
O4 Zn3 C8 29.72(13) 1_455 1_455
O3 Zn3 C8 29.21(14) 1_455 1_455
C6 C1 C2 118.9(4) . .
C6 C1 C7 118.6(4) . .
C2 C1 C7 122.3(4) . .
C1 C2 C3 119.2(4) . .
C1 C2 C8 120.4(4) . .
C3 C2 C8 120.4(4) . .
C4 C3 C2 120.1(4) . .
C4 C3 C9 119.3(4) . .
C2 C3 C9 120.6(4) . .
C5 C4 C3 120.9(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 119.2(4) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C1 121.6(4) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
O2 C7 O1 122.8(4) . .
O2 C7 C1 121.0(4) . .
O1 C7 C1 116.2(4) . .
O3 C8 O4 123.4(5) . .
O3 C8 C2 119.0(5) . .
O4 C8 C2 117.6(4) . .
O3 C8 Zn3 61.9(3) . 1_655
O4 C8 Zn3 61.8(3) . 1_655
C2 C8 Zn3 173.7(3) . 1_655
O5 C9 O6 124.3(4) . .
O5 C9 C3 120.8(4) . .
O6 C9 C3 114.9(4) . .
C15 C10 C11 120.0(4) . .
C15 C10 C16 116.3(4) . .
C11 C10 C16 123.5(4) . .
C12 C11 C10 119.3(4) . .
C12 C11 C17 122.2(4) . .
C10 C11 C17 118.5(4) . .
C13 C12 C11 119.0(4) . .
C13 C12 C18 115.8(4) . .
C11 C12 C18 125.2(4) . .
C14 C13 C12 121.6(4) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 119.2(4) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C14 C15 C10 120.8(4) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
O8 C16 O7 125.4(4) . .
O8 C16 C10 119.0(4) . .
O7 C16 C10 115.5(4) . .
O10 C17 O9 123.8(4) . .
O10 C17 C11 117.9(4) . .
O9 C17 C11 118.2(4) . .
O12 C18 O11 124.4(4) . .
O12 C18 C12 117.5(4) . .
O11 C18 C12 117.9(4) . .
N1 C19 N2 112.8(5) . .
N1 C19 H19 123.6 . .
N2 C19 H19 123.6 . .
C21 C20 N1 110.1(5) . .
C21 C20 H20 125.0 . .
N1 C20 H20 125.0 . .
C20 C21 N2 106.5(5) . .
C20 C21 H21 126.8 . .
N2 C21 H21 126.8 . .
N2 C22 C23 111.4(5) . .
N2 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
N2 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C22 C23 C24 111.4(5) . .
C22 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
C22 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 111.5(5) . .
C25 C24 H24A 109.3 . .
C23 C24 H24A 109.3 . .
C25 C24 H24B 109.3 . .
C23 C24 H24B 109.3 . .
H24A C24 H24B 108.0 . .
N4 C25 C24 112.1(5) . .
N4 C25 H25A 109.2 . .
C24 C25 H25A 109.2 . .
N4 C25 H25B 109.2 . .
C24 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
N3 C26 N4 111.4(5) . .
N3 C26 H26 124.3 . .
N4 C26 H26 124.3 . .
C28 C27 N3 109.9(5) . .
C28 C27 H27 125.1 . .
N3 C27 H27 125.1 . .
C27 C28 N4 106.0(5) . .
C27 C28 H28 127.0 . .
N4 C28 H28 127.0 . .
N5 C29 N6 111.9(4) . .
N5 C29 H29 124.1 . .
N6 C29 H29 124.1 . .
C31 C30 N5 109.7(4) . .
C31 C30 H30 125.2 . .
N5 C30 H30 125.2 . .
C30 C31 N6 106.5(4) . .
C30 C31 H31 126.8 . .
N6 C31 H31 126.8 . .
N6 C32 C33 112.0(4) . .
N6 C32 H32A 109.2 . .
C33 C32 H32A 109.2 . .
N6 C32 H32B 109.2 . .
C33 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
C34 C33 C32 113.5(4) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C33 C34 C35 113.2(4) . .
C33 C34 H34A 108.9 . .
C35 C34 H34A 108.9 . .
C33 C34 H34B 108.9 . .
C35 C34 H34B 108.9 . .
H34A C34 H34B 107.8 . .
N8 C35 C34 111.1(4) . .
N8 C35 H35A 109.4 . .
C34 C35 H35A 109.4 . .
N8 C35 H35B 109.4 . .
C34 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
N7 C36 N8 111.7(4) . .
N7 C36 H36 124.2 . .
N8 C36 H36 124.2 . .
C38 C37 N8 105.9(4) . .
C38 C37 H37 127.0 . .
N8 C37 H37 127.0 . .
C37 C38 N7 110.3(4) . .
C37 C38 H38 124.9 . .
N7 C38 H38 124.9 . .
N9 C39 N10 110.1(4) . .
N9 C39 H39 124.9 . .
N10 C39 H39 124.9 . .
C41 C40 N9 109.4(4) . .
C41 C40 H40 125.3 . .
N9 C40 H40 125.3 . .
C40 C41 N10 106.1(4) . .
C40 C41 H41 126.9 . .
N10 C41 H41 126.9 . .
N10 C42 C43 112.7(4) . .
N10 C42 H42A 109.0 . .
C43 C42 H42A 109.0 . .
N10 C42 H42B 109.0 . .
C43 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C42 C43 C44 110.0(4) . .
C42 C43 H43A 109.7 . .
C44 C43 H43A 109.7 . .
C42 C43 H43B 109.7 . .
C44 C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
C45 C44 C43 115.1(4) . .
C45 C44 H44A 108.5 . .
C43 C44 H44A 108.5 . .
C45 C44 H44B 108.5 . .
C43 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
N12 C45 C44 112.4(4) . .
N12 C45 H45A 109.1 . .
C44 C45 H45A 109.1 . .
N12 C45 H45B 109.1 . .
C44 C45 H45B 109.1 . .
H45A C45 H45B 107.8 . .
N11 C46 N12 111.4(4) . .
N11 C46 H46 124.3 . .
N12 C46 H46 124.3 . .
C48 C47 N12 106.7(4) . .
C48 C47 H47 126.7 . .
N12 C47 H47 126.7 . .
C47 C48 N11 109.2(4) . .
C47 C48 H48 125.4 . .
N11 C48 H48 125.4 . .
C19 N1 C20 104.4(4) . .
C19 N1 Zn1 123.0(3) . .
C20 N1 Zn1 132.5(3) . .
C19 N2 C21 106.3(4) . .
C19 N2 C22 126.7(4) . .
C21 N2 C22 126.9(4) . .
C26 N3 C27 105.7(4) . .
C26 N3 Zn3 126.7(3) . 3_757
C27 N3 Zn3 127.5(3) . 3_757
C26 N4 C28 107.0(5) . .
C26 N4 C25 125.6(5) . .
C28 N4 C25 127.3(5) . .
C29 N5 C30 105.3(4) . .
C29 N5 Zn1 127.1(3) . .
C30 N5 Zn1 127.6(3) . .
C29 N6 C31 106.7(4) . .
C29 N6 C32 127.1(4) . .
C31 N6 C32 126.2(4) . .
C36 N7 C38 105.0(4) . .
C36 N7 Zn2 126.3(3) . 4_566
C38 N7 Zn2 126.9(3) . 4_566
C36 N8 C37 107.1(4) . .
C36 N8 C35 125.0(4) . .
C37 N8 C35 127.8(4) . .
C39 N9 C40 106.4(4) . .
C39 N9 Zn2 126.9(3) . .
C40 N9 Zn2 126.6(3) . .
C39 N10 C41 107.9(4) . .
C39 N10 C42 123.5(4) . .
C41 N10 C42 128.5(4) . .
C46 N11 C48 105.7(4) . .
C46 N11 Zn3 122.3(3) . 2_646
C48 N11 Zn3 132.1(3) . 2_646
C46 N12 C47 107.0(4) . .
C46 N12 C45 125.1(4) . .
C47 N12 C45 127.8(4) . .
C7 O1 Zn1 108.3(3) . .
C8 O3 Zn3 88.9(3) . 1_655
C8 O4 Zn3 88.5(3) . 1_655
C9 O6 Zn2 110.5(3) . .
C16 O7 Zn3 115.8(3) . .
C17 O9 Zn2 103.8(3) . .
C18 O11 Zn1 112.6(3) . 2_646
H1WB O1W H1WA 125.5 . .
H2WB O2W H2WA 109.5 . .
H3WA O3W H3WB 51(8) . .
H3WA O3W H3WC 50.7 . .
H3WB O3W H3WC 0.0 . .
H3WB O3W' H3WD 107.6 . .
H3WB O3W' H3WC 0.0 . .
H3WD O3W' H3WC 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.985(3) .
Zn1 O11 1.986(3) 2_656
Zn1 N1 2.001(4) .
Zn1 N5 2.023(4) .
Zn2 O6 1.968(3) .
Zn2 N9 1.991(4) .
Zn2 O9 2.019(3) .
Zn2 N7 2.051(4) 4_565
Zn3 O7 1.980(3) .
Zn3 N3 2.011(4) 3_757
Zn3 N11 2.041(4) 2_656
Zn3 O4 2.233(4) 1_455
Zn3 O3 2.233(4) 1_455
Zn3 C8 2.532(5) 1_455
C1 C6 1.396(6) .
C1 C2 1.404(6) .
C1 C7 1.514(6) .
C2 C3 1.410(6) .
C2 C8 1.520(6) .
C3 C4 1.382(6) .
C3 C9 1.509(6) .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 C6 1.382(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.228(5) .
C7 O1 1.290(5) .
C8 O3 1.236(6) .
C8 O4 1.256(6) .
C8 Zn3 2.532(5) 1_655
C9 O5 1.221(5) .
C9 O6 1.298(5) .
C10 C15 1.387(6) .
C10 C11 1.402(6) .
C10 C16 1.508(6) .
C11 C12 1.399(6) .
C11 C17 1.522(6) .
C12 C13 1.395(6) .
C12 C18 1.508(6) .
C13 C14 1.379(6) .
C13 H13 0.9300 .
C14 C15 1.380(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O8 1.231(5) .
C16 O7 1.277(5) .
C17 O10 1.233(5) .
C17 O9 1.276(5) .
C18 O12 1.233(5) .
C18 O11 1.284(5) .
C19 N1 1.310(6) .
C19 N2 1.335(6) .
C19 H19 0.9300 .
C20 C21 1.347(7) .
C20 N1 1.371(6) .
C20 H20 0.9300 .
C21 N2 1.362(6) .
C21 H21 0.9300 .
C22 N2 1.470(6) .
C22 C23 1.512(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.517(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.517(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N4 1.468(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N3 1.308(6) .
C26 N4 1.345(6) .
C26 H26 0.9300 .
C27 C28 1.347(7) .
C27 N3 1.374(6) .
C27 H27 0.9300 .
C28 N4 1.375(7) .
C28 H28 0.9300 .
C29 N5 1.317(6) .
C29 N6 1.346(6) .
C29 H29 0.9300 .
C30 C31 1.357(7) .
C30 N5 1.371(6) .
C30 H30 0.9300 .
C31 N6 1.364(6) .
C31 H31 0.9300 .
C32 N6 1.453(6) .
C32 C33 1.519(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.514(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.515(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N8 1.465(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N7 1.320(6) .
C36 N8 1.344(6) .
C36 H36 0.9300 .
C37 C38 1.349(7) .
C37 N8 1.375(6) .
C37 H37 0.9300 .
C38 N7 1.378(6) .
C38 H38 0.9300 .
C39 N9 1.321(5) .
C39 N10 1.349(5) .
C39 H39 0.9300 .
C40 C41 1.348(6) .
C40 N9 1.380(6) .
C40 H40 0.9300 .
C41 N10 1.374(6) .
C41 H41 0.9300 .
C42 N10 1.474(5) .
C42 C43 1.517(6) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.524(6) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.521(7) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 N12 1.461(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 N11 1.324(6) .
C46 N12 1.341(6) .
C46 H46 0.9300 .
C47 C48 1.356(7) .
C47 N12 1.370(6) .
C47 H47 0.9300 .
C48 N11 1.377(6) .
C48 H48 0.9300 .
N3 Zn3 2.011(4) 3_757
N7 Zn2 2.051(4) 4_566
N11 Zn3 2.041(4) 2_646
O3 Zn3 2.234(4) 1_655
O4 Zn3 2.233(4) 1_655
O11 Zn1 1.986(3) 2_646
O1W H1WB 0.8256 .
O1W H1WA 0.7995 .
O2W H2WB 0.8499 .
O2W H2WA 0.8500 .
O3W H3WA 1.20(12) .
O3W H3WB 1.00(15) .
O3W H3WC 0.9952 .
O3W' H3WB 0.87(14) .
O3W' H3WD 0.8855 .
O3W' H3WC 0.8661 .
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_4
C6 C1 C2 C3 3.1(6) . .
C7 C1 C2 C3 -172.6(4) . .
C6 C1 C2 C8 -179.0(4) . .
C7 C1 C2 C8 5.3(7) . .
C1 C2 C3 C4 -1.2(7) . .
C8 C2 C3 C4 -179.0(4) . .
C1 C2 C3 C9 177.1(4) . .
C8 C2 C3 C9 -0.8(6) . .
C2 C3 C4 C5 -1.4(7) . .
C9 C3 C4 C5 -179.7(4) . .
C3 C4 C5 C6 2.0(7) . .
C4 C5 C6 C1 0.1(7) . .
C2 C1 C6 C5 -2.6(7) . .
C7 C1 C6 C5 173.2(4) . .
C6 C1 C7 O2 -178.8(4) . .
C2 C1 C7 O2 -3.1(7) . .
C6 C1 C7 O1 0.7(6) . .
C2 C1 C7 O1 176.4(4) . .
C1 C2 C8 O3 81.2(6) . .
C3 C2 C8 O3 -100.9(5) . .
C1 C2 C8 O4 -97.6(5) . .
C3 C2 C8 O4 80.3(6) . .
C1 C2 C8 Zn3 -15(3) . 1_655
C3 C2 C8 Zn3 163(3) . 1_655
C4 C3 C9 O5 -157.0(4) . .
C2 C3 C9 O5 24.7(7) . .
C4 C3 C9 O6 24.3(6) . .
C2 C3 C9 O6 -153.9(4) . .
C15 C10 C11 C12 2.9(6) . .
C16 C10 C11 C12 -173.0(4) . .
C15 C10 C11 C17 -175.6(4) . .
C16 C10 C11 C17 8.6(6) . .
C10 C11 C12 C13 -0.9(6) . .
C17 C11 C12 C13 177.4(4) . .
C10 C11 C12 C18 179.5(4) . .
C17 C11 C12 C18 -2.2(7) . .
C11 C12 C13 C14 -1.5(7) . .
C18 C12 C13 C14 178.1(4) . .
C12 C13 C14 C15 2.0(7) . .
C13 C14 C15 C10 -0.1(7) . .
C11 C10 C15 C14 -2.4(6) . .
C16 C10 C15 C14 173.8(4) . .
C15 C10 C16 O8 54.4(6) . .
C11 C10 C16 O8 -129.6(5) . .
C15 C10 C16 O7 -120.9(4) . .
C11 C10 C16 O7 55.1(6) . .
C12 C11 C17 O10 -128.1(5) . .
C10 C11 C17 O10 50.2(6) . .
C12 C11 C17 O9 50.9(6) . .
C10 C11 C17 O9 -130.7(4) . .
C13 C12 C18 O12 47.3(6) . .
C11 C12 C18 O12 -133.1(5) . .
C13 C12 C18 O11 -127.4(4) . .
C11 C12 C18 O11 52.2(6) . .
N1 C20 C21 N2 -0.5(6) . .
N2 C22 C23 C24 -176.6(4) . .
C22 C23 C24 C25 179.4(5) . .
C23 C24 C25 N4 169.5(5) . .
N3 C27 C28 N4 0.8(7) . .
N5 C30 C31 N6 -0.3(6) . .
N6 C32 C33 C34 -60.0(5) . .
C32 C33 C34 C35 -170.4(4) . .
C33 C34 C35 N8 60.4(6) . .
N8 C37 C38 N7 -1.1(6) . .
N9 C40 C41 N10 -0.8(5) . .
N10 C42 C43 C44 -174.5(4) . .
C42 C43 C44 C45 -76.9(5) . .
C43 C44 C45 N12 -83.4(5) . .
N12 C47 C48 N11 -0.2(5) . .
N2 C19 N1 C20 -1.6(6) . .
N2 C19 N1 Zn1 -177.8(3) . .
C21 C20 N1 C19 1.3(6) . .
C21 C20 N1 Zn1 177.0(4) . .
O1 Zn1 N1 C19 111.3(4) . .
O11 Zn1 N1 C19 -23.4(4) 2_656 .
N5 Zn1 N1 C19 -144.3(4) . .
O1 Zn1 N1 C20 -63.7(5) . .
O11 Zn1 N1 C20 161.5(4) 2_656 .
N5 Zn1 N1 C20 40.6(5) . .
N1 C19 N2 C21 1.3(6) . .
N1 C19 N2 C22 -176.1(5) . .
C20 C21 N2 C19 -0.4(6) . .
C20 C21 N2 C22 177.0(5) . .
C23 C22 N2 C19 82.9(7) . .
C23 C22 N2 C21 -94.0(6) . .
N4 C26 N3 C27 0.4(6) . .
N4 C26 N3 Zn3 176.8(4) . 3_757
C28 C27 N3 C26 -0.7(7) . .
C28 C27 N3 Zn3 -177.2(4) . 3_757
N3 C26 N4 C28 0.1(7) . .
N3 C26 N4 C25 176.4(5) . .
C27 C28 N4 C26 -0.6(7) . .
C27 C28 N4 C25 -176.8(6) . .
C24 C25 N4 C26 -100.4(7) . .
C24 C25 N4 C28 75.1(8) . .
N6 C29 N5 C30 0.6(5) . .
N6 C29 N5 Zn1 -178.0(3) . .
C31 C30 N5 C29 -0.2(6) . .
C31 C30 N5 Zn1 178.4(3) . .
O1 Zn1 N5 C29 -24.1(4) . .
O11 Zn1 N5 C29 107.5(4) 2_656 .
N1 Zn1 N5 C29 -135.3(4) . .
O1 Zn1 N5 C30 157.6(4) . .
O11 Zn1 N5 C30 -70.8(4) 2_656 .
N1 Zn1 N5 C30 46.3(4) . .
N5 C29 N6 C31 -0.8(5) . .
N5 C29 N6 C32 -178.6(4) . .
C30 C31 N6 C29 0.7(5) . .
C30 C31 N6 C32 178.5(4) . .
C33 C32 N6 C29 104.9(5) . .
C33 C32 N6 C31 -72.5(6) . .
N8 C36 N7 C38 -0.8(5) . .
N8 C36 N7 Zn2 164.5(3) . 4_566
C37 C38 N7 C36 1.2(5) . .
C37 C38 N7 Zn2 -164.0(3) . 4_566
N7 C36 N8 C37 0.1(5) . .
N7 C36 N8 C35 179.5(4) . .
C38 C37 N8 C36 0.6(5) . .
C38 C37 N8 C35 -178.7(4) . .
C34 C35 N8 C36 -131.0(5) . .
C34 C35 N8 C37 48.2(7) . .
N10 C39 N9 C40 0.1(5) . .
N10 C39 N9 Zn2 -177.3(3) . .
C41 C40 N9 C39 0.5(5) . .
C41 C40 N9 Zn2 177.9(3) . .
O6 Zn2 N9 C39 -42.9(4) . .
O9 Zn2 N9 C39 179.4(3) . .
N7 Zn2 N9 C39 72.3(4) 4_565 .
O6 Zn2 N9 C40 140.1(3) . .
O9 Zn2 N9 C40 2.4(4) . .
N7 Zn2 N9 C40 -104.7(4) 4_565 .
N9 C39 N10 C41 -0.7(5) . .
N9 C39 N10 C42 -178.4(4) . .
C40 C41 N10 C39 0.9(5) . .
C40 C41 N10 C42 178.5(4) . .
C43 C42 N10 C39 -150.6(4) . .
C43 C42 N10 C41 32.1(6) . .
N12 C46 N11 C48 -0.8(5) . .
N12 C46 N11 Zn3 177.9(3) . 2_646
C47 C48 N11 C46 0.6(5) . .
C47 C48 N11 Zn3 -178.0(3) . 2_646
N11 C46 N12 C47 0.7(5) . .
N11 C46 N12 C45 -176.3(4) . .
C48 C47 N12 C46 -0.3(5) . .
C48 C47 N12 C45 176.6(4) . .
C44 C45 N12 C46 -72.1(6) . .
C44 C45 N12 C47 111.5(5) . .
O2 C7 O1 Zn1 -6.5(5) . .
C1 C7 O1 Zn1 174.0(3) . .
O11 Zn1 O1 C7 59.1(3) 2_656 .
N1 Zn1 O1 C7 -64.1(3) . .
N5 Zn1 O1 C7 -179.0(3) . .
O4 C8 O3 Zn3 5.8(5) . 1_655
C2 C8 O3 Zn3 -172.9(4) . 1_655
O3 C8 O4 Zn3 -5.8(5) . 1_655
C2 C8 O4 Zn3 172.9(4) . 1_655
O5 C9 O6 Zn2 -14.6(6) . .
C3 C9 O6 Zn2 164.0(3) . .
N9 Zn2 O6 C9 48.7(3) . .
O9 Zn2 O6 C9 -172.5(3) . .
N7 Zn2 O6 C9 -68.0(3) 4_565 .
O8 C16 O7 Zn3 -1.3(6) . .
C10 C16 O7 Zn3 173.7(3) . .
N3 Zn3 O7 C16 69.2(3) 3_757 .
N11 Zn3 O7 C16 174.2(3) 2_656 .
O4 Zn3 O7 C16 -91.0(3) 1_455 .
O3 Zn3 O7 C16 -33.5(4) 1_455 .
C8 Zn3 O7 C16 -68.0(3) 1_455 .
O10 C17 O9 Zn2 5.4(5) . .
C11 C17 O9 Zn2 -173.6(3) . .
O6 Zn2 O9 C17 -80.7(3) . .
N9 Zn2 O9 C17 62.7(3) . .
N7 Zn2 O9 C17 173.3(3) 4_565 .
O12 C18 O11 Zn1 -4.3(6) . 2_646
C12 C18 O11 Zn1 170.0(3) . 2_646
