#------------------------------------------------------------------------------
#$Date: 2021-04-14 10:22:44 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561717.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_1561717
loop_
_publ_author_name
'Li, Lin'
'Liu, Chong-Bo'
'Yang, Gao-Shan'
'Xiong, Zhi-Qiang'
'Liu, Hong'
'Wen, Hui-Liang'
_publ_section_title
;
 Zn(II) coordination polymers with flexible V-shaped dicarboxylate ligand:
 Syntheses, helical structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              70
_journal_page_last               79
_journal_paper_doi               10.1016/j.jssc.2015.08.006
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'C81 H54 F18 N4 O19 Zn3'
_chemical_formula_weight         1925.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.2300(10)
_cell_angle_beta                 87.2550(10)
_cell_angle_gamma                86.9490(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5455(6)
_cell_length_b                   17.1099(12)
_cell_length_c                   27.4862(18)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.39
_cell_volume                     4004.3(5)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31140
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         14832
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+1.1471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                10776
_reflns_number_total             14832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-70.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8778(3) -0.19957(15) 0.62758(9) 0.0338(6) Uani 1 1 d . . .
C2 C 0.9435(3) -0.28233(16) 0.63319(9) 0.0463(7) Uani 1 1 d . . .
H2A H 0.9705 -0.2932 0.6668 0.056 Uiso 1 1 calc R . .
H2B H 0.8635 -0.3177 0.6259 0.056 Uiso 1 1 calc R . .
C3 C 1.0597(3) -0.31185(15) 0.55462(9) 0.0372(6) Uani 1 1 d . . .
C4 C 0.9210(3) -0.30422(16) 0.53095(10) 0.0429(7) Uani 1 1 d . . .
H4 H 0.8312 -0.2828 0.5467 0.052 Uiso 1 1 calc R . .
C5 C 0.9149(3) -0.32829(16) 0.48386(10) 0.0449(7) Uani 1 1 d . . .
H5 H 0.8197 -0.3235 0.4687 0.054 Uiso 1 1 calc R . .
C6 C 1.0451(3) -0.35912(15) 0.45864(9) 0.0381(6) Uani 1 1 d . . .
C7 C 1.1871(3) -0.35969(16) 0.48156(10) 0.0438(7) Uani 1 1 d . . .
H7 H 1.2792 -0.3752 0.4645 0.053 Uiso 1 1 calc R . .
C8 C 1.1941(3) -0.33784(16) 0.52879(9) 0.0420(7) Uani 1 1 d . . .
H8 H 1.2900 -0.3405 0.5436 0.050 Uiso 1 1 calc R . .
C9 C 1.0412(4) -0.38933(16) 0.40681(10) 0.0464(7) Uani 1 1 d . . .
C10 C 0.8844(5) -0.4282(2) 0.39902(14) 0.0714(10) Uani 1 1 d . . .
C11 C 1.0550(5) -0.3180(2) 0.37130(11) 0.0617(9) Uani 1 1 d . . .
C12 C 1.1734(4) -0.45203(15) 0.39702(10) 0.0449(7) Uani 1 1 d . . .
C13 C 1.2615(4) -0.45604(17) 0.35366(10) 0.0585(9) Uani 1 1 d . . .
H13 H 1.2381 -0.4203 0.3281 0.070 Uiso 1 1 calc R . .
C14 C 1.3830(4) -0.51129(17) 0.34702(10) 0.0564(9) Uani 1 1 d . . .
H14 H 1.4386 -0.5132 0.3171 0.068 Uiso 1 1 calc R . .
C15 C 1.4221(4) -0.56384(16) 0.38472(10) 0.0429(7) Uani 1 1 d . . .
C16 C 1.3315(4) -0.56250(17) 0.42758(10) 0.0496(8) Uani 1 1 d . . .
H16 H 1.3544 -0.5988 0.4529 0.060 Uiso 1 1 calc R . .
C17 C 1.2087(4) -0.50874(17) 0.43353(10) 0.0493(8) Uani 1 1 d . . .
H17 H 1.1477 -0.5100 0.4625 0.059 Uiso 1 1 calc R . .
C18 C 1.6385(3) -0.62029(18) 0.33938(10) 0.0481(7) Uani 1 1 d . . .
H18A H 1.7347 -0.6513 0.3453 0.058 Uiso 1 1 calc R . .
H18B H 1.6668 -0.5675 0.3296 0.058 Uiso 1 1 calc R . .
C19 C 1.5576(3) -0.65435(15) 0.29812(9) 0.0347(6) Uani 1 1 d . . .
C20 C 0.3817(3) -0.09761(15) 0.68670(9) 0.0360(6) Uani 1 1 d . . .
C21 C 0.2100(3) -0.07583(15) 0.69842(11) 0.0451(7) Uani 1 1 d . . .
H21A H 0.1460 -0.1102 0.6817 0.054 Uiso 1 1 calc R . .
H21B H 0.1884 -0.0844 0.7332 0.054 Uiso 1 1 calc R . .
C22 C 0.2286(3) 0.06051(16) 0.70974(10) 0.0409(7) Uani 1 1 d . . .
C23 C 0.3165(4) 0.04885(16) 0.75020(10) 0.0485(8) Uani 1 1 d . . .
H23 H 0.3398 -0.0018 0.7626 0.058 Uiso 1 1 calc R . .
C24 C 0.3704(4) 0.11216(17) 0.77263(10) 0.0492(8) Uani 1 1 d . . .
H24 H 0.4291 0.1032 0.8002 0.059 Uiso 1 1 calc R . .
C25 C 0.3398(3) 0.18828(15) 0.75534(10) 0.0415(7) Uani 1 1 d . . .
C26 C 0.2510(4) 0.19840(17) 0.71437(11) 0.0523(8) Uani 1 1 d . . .
H26 H 0.2281 0.2489 0.7017 0.063 Uiso 1 1 calc R . .
C27 C 0.1961(4) 0.13607(17) 0.69194(11) 0.0540(8) Uani 1 1 d . . .
H27 H 0.1366 0.1448 0.6646 0.065 Uiso 1 1 calc R . .
C28 C 0.4066(3) 0.26040(16) 0.77655(12) 0.0498(8) Uani 1 1 d . . .
C29 C 0.5545(4) 0.2784(2) 0.7441(2) 0.0845(13) Uani 1 1 d . . .
C30 C 0.4514(5) 0.2448(2) 0.82991(17) 0.0756(12) Uani 1 1 d . . .
C31 C 0.2856(3) 0.33175(15) 0.77636(10) 0.0423(7) Uani 1 1 d . . .
C32 C 0.3235(3) 0.40817(16) 0.76552(11) 0.0502(8) Uani 1 1 d . . .
H32 H 0.4272 0.4187 0.7571 0.060 Uiso 1 1 calc R . .
C33 C 0.2118(3) 0.46940(16) 0.76680(11) 0.0466(7) Uani 1 1 d . . .
H33 H 0.2404 0.5202 0.7587 0.056 Uiso 1 1 calc R . .
C34 C 0.0582(3) 0.45544(15) 0.78005(10) 0.0397(7) Uani 1 1 d . . .
C35 C 0.0190(3) 0.37916(16) 0.79278(11) 0.0513(8) Uani 1 1 d . . .
H35 H -0.0835 0.3690 0.8030 0.062 Uiso 1 1 calc R . .
C36 C 0.1311(3) 0.31884(16) 0.79034(11) 0.0495(8) Uani 1 1 d . . .
H36 H 0.1024 0.2680 0.7983 0.059 Uiso 1 1 calc R . .
C37 C -0.0366(3) 0.58538(14) 0.75900(10) 0.0393(6) Uani 1 1 d . . .
H37A H -0.0100 0.5790 0.7247 0.047 Uiso 1 1 calc R . .
H37B H 0.0506 0.6086 0.7732 0.047 Uiso 1 1 calc R . .
C38 C -0.1827(3) 0.63924(15) 0.76450(9) 0.0356(6) Uani 1 1 d . . .
C39 C 0.7844(3) -0.04988(15) 0.72893(9) 0.0348(6) Uani 1 1 d . . .
C40 C 0.8403(3) 0.01225(15) 0.76018(9) 0.0378(6) Uani 1 1 d . . .
H40A H 0.9264 0.0381 0.7430 0.045 Uiso 1 1 calc R . .
H40B H 0.7557 0.0513 0.7657 0.045 Uiso 1 1 calc R . .
C41 C 0.9069(3) 0.03292(15) 0.84117(9) 0.0382(6) Uani 1 1 d . . .
C42 C 0.9054(4) 0.00288(17) 0.88858(10) 0.0524(8) Uani 1 1 d . . .
H42 H 0.9002 -0.0508 0.8950 0.063 Uiso 1 1 calc R . .
C43 C 0.9117(4) 0.05184(17) 0.92637(10) 0.0492(8) Uani 1 1 d . . .
H43 H 0.9099 0.0307 0.9582 0.059 Uiso 1 1 calc R . .
C44 C 0.9206(3) 0.13204(15) 0.91838(9) 0.0369(6) Uani 1 1 d . . .
C45 C 0.9286(3) 0.16073(16) 0.87077(10) 0.0460(7) Uani 1 1 d . . .
H45 H 0.9384 0.2141 0.8643 0.055 Uiso 1 1 calc R . .
C46 C 0.9224(3) 0.11177(16) 0.83224(9) 0.0445(7) Uani 1 1 d . . .
H46 H 0.9287 0.1324 0.8003 0.053 Uiso 1 1 calc R . .
C47 C 0.9205(3) 0.18382(16) 0.96296(9) 0.0433(7) Uani 1 1 d . . .
C48 C 0.8814(5) 0.2710(2) 0.94927(12) 0.0670(10) Uani 1 1 d . . .
C49 C 1.0879(4) 0.1762(2) 0.98180(11) 0.0552(8) Uani 1 1 d . . .
C50 C 0.7963(3) 0.15863(17) 1.00211(9) 0.0429(7) Uani 1 1 d . . .
C51 C 0.6503(4) 0.1379(2) 0.98789(11) 0.0623(9) Uani 1 1 d . . .
H51 H 0.6330 0.1361 0.9548 0.075 Uiso 1 1 calc R . .
C52 C 0.5317(4) 0.1200(2) 1.02109(11) 0.0673(10) Uani 1 1 d . . .
H52 H 0.4359 0.1059 1.0104 0.081 Uiso 1 1 calc R . .
C53 C 0.5536(4) 0.12273(19) 1.07036(11) 0.0556(8) Uani 1 1 d . . .
C54 C 0.6976(4) 0.14156(19) 1.08537(10) 0.0560(8) Uani 1 1 d . . .
H54 H 0.7149 0.1422 1.1185 0.067 Uiso 1 1 calc R . .
C55 C 0.8165(3) 0.15954(18) 1.05169(10) 0.0487(7) Uani 1 1 d . . .
H55 H 0.9127 0.1726 1.0626 0.058 Uiso 1 1 calc R . .
C56 C 0.4318(4) 0.12264(18) 1.15064(10) 0.0533(8) Uani 1 1 d . . .
H56A H 0.5233 0.0951 1.1640 0.064 Uiso 1 1 calc R . .
H56B H 0.3396 0.1029 1.1681 0.064 Uiso 1 1 calc R . .
C57 C 0.4387(3) 0.20864(16) 1.15891(10) 0.0396(7) Uani 1 1 d . . .
C58 C 0.5361(3) -0.18531(17) 0.55238(12) 0.0523(8) Uani 1 1 d . . .
H58 H 0.5000 -0.2166 0.5787 0.063 Uiso 1 1 calc R . .
C59 C 0.5139(4) -0.2083(2) 0.50530(13) 0.0630(9) Uani 1 1 d . . .
H59 H 0.4630 -0.2539 0.5007 0.076 Uiso 1 1 calc R . .
C60 C 0.5665(4) -0.1640(2) 0.46629(12) 0.0604(9) Uani 1 1 d . . .
H60 H 0.5526 -0.1792 0.4348 0.072 Uiso 1 1 calc R . .
C61 C 0.6418(3) -0.09526(17) 0.47364(10) 0.0443(7) Uani 1 1 d . . .
C62 C 0.7011(4) -0.0444(2) 0.43527(10) 0.0584(9) Uani 1 1 d . . .
H62 H 0.6879 -0.0561 0.4031 0.070 Uiso 1 1 calc R . .
C63 C 0.7751(4) 0.0197(2) 0.44444(10) 0.0570(9) Uani 1 1 d . . .
H63 H 0.8138 0.0511 0.4185 0.068 Uiso 1 1 calc R . .
C64 C 0.7961(3) 0.04093(16) 0.49310(10) 0.0432(7) Uani 1 1 d . . .
C65 C 0.8738(4) 0.10666(18) 0.50476(12) 0.0585(9) Uani 1 1 d . . .
H65 H 0.9164 0.1394 0.4802 0.070 Uiso 1 1 calc R . .
C66 C 0.8867(4) 0.12234(18) 0.55198(13) 0.0636(9) Uani 1 1 d . . .
H66 H 0.9377 0.1663 0.5600 0.076 Uiso 1 1 calc R . .
C67 C 0.8238(4) 0.07273(17) 0.58878(11) 0.0544(8) Uani 1 1 d . . .
H67 H 0.8344 0.0844 0.6211 0.065 Uiso 1 1 calc R . .
C68 C 0.7366(3) -0.00673(14) 0.53217(9) 0.0332(6) Uani 1 1 d . . .
C69 C 0.6591(3) -0.07615(15) 0.52214(9) 0.0348(6) Uani 1 1 d . . .
C70 C 0.8482(4) 0.2535(2) 1.17894(11) 0.0561(8) Uani 1 1 d . . .
H70 H 0.8136 0.2168 1.2025 0.067 Uiso 1 1 calc R . .
C71 C 1.0011(4) 0.2448(3) 1.15941(14) 0.0734(11) Uani 1 1 d . . .
H71 H 1.0670 0.2029 1.1697 0.088 Uiso 1 1 calc R . .
C72 C 1.0522(4) 0.2981(3) 1.12532(14) 0.0793(12) Uani 1 1 d . . .
H72 H 1.1537 0.2924 1.1118 0.095 Uiso 1 1 calc R . .
C73 C 0.9547(4) 0.3616(2) 1.11019(12) 0.0659(10) Uani 1 1 d . . .
C74 C 0.9967(6) 0.4223(3) 1.07556(15) 0.0988(15) Uani 1 1 d . . .
H74 H 1.0978 0.4210 1.0614 0.119 Uiso 1 1 calc R . .
C75 C 0.8962(6) 0.4806(3) 1.06274(15) 0.1046(17) Uani 1 1 d . . .
H75 H 0.9294 0.5191 1.0401 0.126 Uiso 1 1 calc R . .
C76 C 0.7371(5) 0.4861(2) 1.08288(12) 0.0807(12) Uani 1 1 d . . .
C77 C 0.6241(7) 0.5435(3) 1.06999(15) 0.1113(18) Uani 1 1 d . . .
H77 H 0.6484 0.5820 1.0462 0.134 Uiso 1 1 calc R . .
C78 C 0.4784(7) 0.5441(2) 1.09189(16) 0.1033(16) Uani 1 1 d . . .
H78 H 0.4022 0.5821 1.0827 0.124 Uiso 1 1 calc R . .
C79 C 0.4438(5) 0.48698(19) 1.12829(13) 0.0741(11) Uani 1 1 d . . .
H79 H 0.3446 0.4885 1.1438 0.089 Uiso 1 1 calc R . .
C80 C 0.6921(4) 0.42946(18) 1.11851(10) 0.0538(8) Uani 1 1 d . . .
C81 C 0.8012(4) 0.36583(18) 1.13170(10) 0.0472(7) Uani 1 1 d . . .
F1 F 0.8508(3) -0.47912(13) 0.43527(9) 0.0889(7) Uani 1 1 d . . .
F2 F 0.8922(3) -0.46724(15) 0.35807(8) 0.1046(8) Uani 1 1 d . . .
F3 F 0.7611(3) -0.37714(15) 0.39564(8) 0.0986(7) Uani 1 1 d . . .
F4 F 0.9509(3) -0.25990(11) 0.38351(6) 0.0809(6) Uani 1 1 d . . .
F5 F 1.1958(3) -0.28887(10) 0.37213(7) 0.0741(6) Uani 1 1 d . . .
F6 F 1.0296(3) -0.33233(12) 0.32520(6) 0.0905(7) Uani 1 1 d . . .
F7 F 0.6480(2) 0.21359(13) 0.73876(11) 0.1180(10) Uani 1 1 d . . .
F8 F 0.5184(3) 0.30560(13) 0.70011(10) 0.1017(8) Uani 1 1 d . . .
F9 F 0.6431(2) 0.33047(14) 0.76257(12) 0.1244(11) Uani 1 1 d . . .
F10 F 0.4887(3) 0.31044(14) 0.84943(10) 0.1262(11) Uani 1 1 d . . .
F11 F 0.3353(3) 0.21501(14) 0.85653(7) 0.0921(7) Uani 1 1 d . . .
F12 F 0.5761(3) 0.19469(13) 0.83433(10) 0.1081(9) Uani 1 1 d . . .
F13 F 0.7492(3) 0.27981(11) 0.92530(8) 0.0877(7) Uani 1 1 d . . .
F14 F 0.8584(3) 0.31338(11) 0.98888(7) 0.0958(7) Uani 1 1 d . . .
F15 F 0.9939(3) 0.30495(11) 0.92168(7) 0.0888(7) Uani 1 1 d . . .
F16 F 1.1963(2) 0.18599(13) 0.94604(7) 0.0808(6) Uani 1 1 d . . .
F17 F 1.1186(2) 0.10613(12) 1.00298(6) 0.0668(5) Uani 1 1 d . . .
F18 F 1.1140(2) 0.22901(12) 1.01477(7) 0.0790(6) Uani 1 1 d . . .
N1 N 0.6063(3) -0.12100(12) 0.56092(7) 0.0375(5) Uani 1 1 d . . .
N2 N 0.7496(3) 0.00957(12) 0.57930(8) 0.0383(5) Uani 1 1 d . . .
N3 N 0.7498(3) 0.31228(13) 1.16530(8) 0.0424(6) Uani 1 1 d . . .
N4 N 0.5477(3) 0.43106(13) 1.14133(8) 0.0498(6) Uani 1 1 d . . .
O1 O 0.7490(2) -0.18526(9) 0.65257(6) 0.0348(4) Uani 1 1 d . . .
O2 O 0.9401(2) -0.15069(11) 0.60074(7) 0.0526(5) Uani 1 1 d . . .
O3 O 1.0789(2) -0.29718(12) 0.60213(6) 0.0518(5) Uani 1 1 d . . .
O4 O 1.5452(2) -0.61801(11) 0.38349(6) 0.0484(5) Uani 1 1 d . . .
O5 O 1.4466(2) -0.69606(10) 0.30841(6) 0.0427(5) Uani 1 1 d . . .
O6 O 1.6158(2) -0.63691(11) 0.25622(7) 0.0482(5) Uani 1 1 d . . .
O7 O 0.4401(2) -0.15218(11) 0.71208(8) 0.0564(6) Uani 1 1 d . . .
O8 O 0.4476(2) -0.05926(12) 0.65296(7) 0.0517(5) Uani 1 1 d . . .
O9 O 0.1659(2) 0.00328(11) 0.68474(7) 0.0473(5) Uani 1 1 d . . .
O10 O -0.0621(2) 0.51146(11) 0.78236(8) 0.0539(5) Uani 1 1 d . . .
O11 O -0.2984(2) 0.61273(11) 0.78728(7) 0.0519(5) Uani 1 1 d . . .
O12 O -0.1699(2) 0.70664(10) 0.74472(6) 0.0378(4) Uani 1 1 d . . .
O13 O 0.7657(2) -0.11724(10) 0.74687(6) 0.0419(5) Uani 1 1 d . . .
O14 O 0.7601(3) -0.02420(11) 0.68644(6) 0.0523(5) Uani 1 1 d . . .
O15 O 0.8904(2) -0.01968(10) 0.80555(6) 0.0462(5) Uani 1 1 d . . .
O16 O 0.4261(3) 0.10601(14) 1.10051(8) 0.0717(7) Uani 1 1 d . . .
O17 O 0.4284(2) 0.25857(12) 1.12574(7) 0.0581(6) Uani 1 1 d . . .
O18 O 0.4612(2) 0.22609(10) 1.20280(6) 0.0415(5) Uani 1 1 d . . .
O19 O 0.5674(6) 0.6650(2) 0.96890(14) 0.196(2) Uani 1 1 d D . .
H1W H 0.4979 0.6478 0.9881 0.294 Uiso 1 1 d RD . .
H2W H 0.5285 0.6894 0.9451 0.294 Uiso 1 1 d RD . .
Zn1 Zn 0.65345(3) -0.212788(16) 0.724603(10) 0.03040(8) Uani 1 1 d . . .
Zn2 Zn 0.66989(4) -0.075887(17) 0.630250(10) 0.03538(8) Uani 1 1 d . . .
Zn3 Zn 0.51492(4) 0.341054(17) 1.194301(11) 0.03828(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O2 C1 O1 123.1(2) . .
O2 C1 C2 122.3(2) . .
O1 C1 C2 114.6(2) . .
O3 C2 C1 112.7(2) . .
O3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
O3 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
O3 C3 C4 126.1(2) . .
O3 C3 C8 115.4(2) . .
C4 C3 C8 118.4(2) . .
C3 C4 C5 120.2(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 122.2(3) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 116.7(2) . .
C5 C6 C9 123.5(3) . .
C7 C6 C9 119.8(2) . .
C8 C7 C6 121.5(3) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C3 120.6(3) . .
C7 C8 H8 119.7 . .
C3 C8 H8 119.7 . .
C11 C9 C12 111.6(2) . .
C11 C9 C6 106.9(2) . .
C12 C9 C6 111.6(2) . .
C11 C9 C10 108.9(3) . .
C12 C9 C10 106.5(3) . .
C6 C9 C10 111.4(3) . .
F1 C10 F2 107.1(3) . .
F1 C10 F3 107.1(3) . .
F2 C10 F3 106.2(3) . .
F1 C10 C9 111.0(3) . .
F2 C10 C9 111.4(3) . .
F3 C10 C9 113.7(3) . .
F5 C11 F6 107.7(3) . .
F5 C11 F4 106.2(3) . .
F6 C11 F4 105.9(3) . .
F5 C11 C9 111.1(3) . .
F6 C11 C9 114.2(3) . .
F4 C11 C9 111.3(3) . .
C13 C12 C17 116.9(3) . .
C13 C12 C9 123.9(2) . .
C17 C12 C9 119.2(2) . .
C14 C13 C12 122.1(3) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 120.0(3) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
O4 C15 C16 116.1(2) . .
O4 C15 C14 125.4(3) . .
C16 C15 C14 118.5(3) . .
C17 C16 C15 121.1(3) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C12 121.2(3) . .
C16 C17 H17 119.4 . .
C12 C17 H17 119.4 . .
O4 C18 C19 113.5(2) . .
O4 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
O4 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O5 C19 O6 127.3(2) . .
O5 C19 C18 118.2(2) . .
O6 C19 C18 114.4(2) . .
O7 C20 O8 127.3(3) . .
O7 C20 C21 115.8(2) . .
O8 C20 C21 117.0(2) . .
O9 C21 C20 113.4(2) . .
O9 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
O9 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
O9 C22 C23 126.0(2) . .
O9 C22 C27 115.1(3) . .
C23 C22 C27 118.9(3) . .
C22 C23 C24 120.2(3) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 121.9(3) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C24 C25 C26 116.7(3) . .
C24 C25 C28 124.1(3) . .
C26 C25 C28 119.0(2) . .
C27 C26 C25 121.9(3) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C22 120.4(3) . .
C26 C27 H27 119.8 . .
C22 C27 H27 119.8 . .
C25 C28 C30 112.1(3) . .
C25 C28 C29 105.6(3) . .
C30 C28 C29 110.0(3) . .
C25 C28 C31 111.7(2) . .
C30 C28 C31 106.4(2) . .
C29 C28 C31 111.1(3) . .
F8 C29 F9 107.3(4) . .
F8 C29 F7 107.5(4) . .
F9 C29 F7 105.7(3) . .
F8 C29 C28 111.9(3) . .
F9 C29 C28 113.3(4) . .
F7 C29 C28 110.9(3) . .
F11 C30 F10 108.4(4) . .
F11 C30 F12 107.1(3) . .
F10 C30 F12 106.2(3) . .
F11 C30 C28 111.2(3) . .
F10 C30 C28 110.9(3) . .
F12 C30 C28 112.8(3) . .
C32 C31 C36 117.3(3) . .
C32 C31 C28 124.3(3) . .
C36 C31 C28 118.4(2) . .
C31 C32 C33 121.8(3) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C34 C33 C32 120.2(3) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
O10 C34 C33 125.1(2) . .
O10 C34 C35 116.1(2) . .
C33 C34 C35 118.8(3) . .
C36 C35 C34 120.2(3) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C31 121.7(3) . .
C35 C36 H36 119.1 . .
C31 C36 H36 119.1 . .
O10 C37 C38 110.3(2) . .
O10 C37 H37A 109.6 . .
C38 C37 H37A 109.6 . .
O10 C37 H37B 109.6 . .
C38 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
O11 C38 O12 127.9(2) . .
O11 C38 C37 117.6(2) . .
O12 C38 C37 114.4(2) . .
O13 C39 O14 128.0(2) . .
O13 C39 C40 119.8(2) . .
O14 C39 C40 112.2(2) . .
O15 C40 C39 111.8(2) . .
O15 C40 H40A 109.3 . .
C39 C40 H40A 109.3 . .
O15 C40 H40B 109.3 . .
C39 C40 H40B 109.3 . .
H40A C40 H40B 107.9 . .
C46 C41 C42 119.1(2) . .
C46 C41 O15 124.3(2) . .
C42 C41 O15 116.5(2) . .
C43 C42 C41 120.2(3) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 121.7(3) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C45 C44 C43 117.4(2) . .
C45 C44 C47 124.0(2) . .
C43 C44 C47 118.6(2) . .
C44 C45 C46 121.4(3) . .
C44 C45 H45 119.3 . .
C46 C45 H45 119.3 . .
C41 C46 C45 120.1(2) . .
C41 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C50 C47 C49 112.3(2) . .
C50 C47 C48 106.7(3) . .
C49 C47 C48 108.2(3) . .
C50 C47 C44 110.8(2) . .
C49 C47 C44 106.7(2) . .
C48 C47 C44 112.1(2) . .
F13 C48 F15 107.6(3) . .
F13 C48 F14 106.2(3) . .
F15 C48 F14 106.3(3) . .
F13 C48 C47 111.1(3) . .
F15 C48 C47 113.7(3) . .
F14 C48 C47 111.6(3) . .
F17 C49 F16 106.8(3) . .
F17 C49 F18 106.5(3) . .
F16 C49 F18 106.0(2) . .
F17 C49 C47 111.6(2) . .
F16 C49 C47 112.0(3) . .
F18 C49 C47 113.4(3) . .
C55 C50 C51 116.7(3) . .
C55 C50 C47 123.8(3) . .
C51 C50 C47 119.4(2) . .
C52 C51 C50 122.0(3) . .
C52 C51 H51 119.0 . .
C50 C51 H51 119.0 . .
C51 C52 C53 120.3(3) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
O16 C53 C54 125.4(3) . .
O16 C53 C52 115.7(3) . .
C54 C53 C52 118.9(3) . .
C53 C54 C55 120.5(3) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C54 C55 C50 121.6(3) . .
C54 C55 H55 119.2 . .
C50 C55 H55 119.2 . .
O16 C56 C57 113.2(2) . .
O16 C56 H56A 108.9 . .
C57 C56 H56A 108.9 . .
O16 C56 H56B 108.9 . .
C57 C56 H56B 108.9 . .
H56A C56 H56B 107.7 . .
O17 C57 O18 122.0(3) . .
O17 C57 C56 122.3(3) . .
O18 C57 C56 115.7(2) . .
N1 C58 C59 122.5(3) . .
N1 C58 H58 118.7 . .
C59 C58 H58 118.7 . .
C60 C59 C58 119.8(3) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C61 119.6(3) . .
C59 C60 H60 120.2 . .
C61 C60 H60 120.2 . .
C60 C61 C69 117.0(3) . .
C60 C61 C62 124.2(3) . .
C69 C61 C62 118.9(3) . .
C63 C62 C61 121.6(3) . .
C63 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C62 C63 C64 121.4(3) . .
C62 C63 H63 119.3 . .
C64 C63 H63 119.3 . .
C65 C64 C68 117.2(3) . .
C65 C64 C63 123.8(3) . .
C68 C64 C63 119.0(3) . .
C66 C65 C64 119.5(3) . .
C66 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
C65 C66 C67 120.1(3) . .
C65 C66 H66 119.9 . .
C67 C66 H66 119.9 . .
N2 C67 C66 122.3(3) . .
N2 C67 H67 118.8 . .
C66 C67 H67 118.8 . .
N2 C68 C64 122.9(2) . .
N2 C68 C69 117.7(2) . .
C64 C68 C69 119.4(2) . .
N1 C69 C61 122.9(3) . .
N1 C69 C68 117.3(2) . .
C61 C69 C68 119.8(2) . .
N3 C70 C71 122.6(3) . .
N3 C70 H70 118.7 . .
C71 C70 H70 118.7 . .
C72 C71 C70 119.0(4) . .
C72 C71 H71 120.5 . .
C70 C71 H71 120.5 . .
C71 C72 C73 120.8(3) . .
C71 C72 H72 119.6 . .
C73 C72 H72 119.6 . .
C72 C73 C81 116.5(3) . .
C72 C73 C74 125.8(4) . .
C81 C73 C74 117.6(4) . .
C75 C74 C73 122.2(4) . .
C75 C74 H74 118.9 . .
C73 C74 H74 118.9 . .
C74 C75 C76 122.0(4) . .
C74 C75 H75 119.0 . .
C76 C75 H75 119.0 . .
C77 C76 C80 116.8(4) . .
C77 C76 C75 125.3(4) . .
C80 C76 C75 117.9(4) . .
C78 C77 C76 120.5(4) . .
C78 C77 H77 119.7 . .
C76 C77 H77 119.7 . .
C77 C78 C79 119.4(4) . .
C77 C78 H78 120.3 . .
C79 C78 H78 120.3 . .
N4 C79 C78 121.9(4) . .
N4 C79 H79 119.0 . .
C78 C79 H79 119.0 . .
N4 C80 C76 122.8(3) . .
N4 C80 C81 117.6(2) . .
C76 C80 C81 119.6(3) . .
N3 C81 C73 122.6(3) . .
N3 C81 C80 116.8(3) . .
C73 C81 C80 120.6(3) . .
C58 N1 C69 118.1(2) . .
C58 N1 Zn2 129.85(19) . .
C69 N1 Zn2 111.88(17) . .
C67 N2 C68 117.9(2) . .
C67 N2 Zn2 126.44(19) . .
C68 N2 Zn2 115.26(16) . .
C70 N3 C81 118.4(3) . .
C70 N3 Zn3 128.5(2) . .
C81 N3 Zn3 112.92(19) . .
C79 N4 C80 118.6(3) . .
C79 N4 Zn3 126.9(2) . .
C80 N4 Zn3 114.6(2) . .
C1 O1 Zn2 106.14(14) . .
C1 O1 Zn1 137.49(16) . .
Zn2 O1 Zn1 109.49(7) . .
C3 O3 C2 118.9(2) . .
C15 O4 C18 116.6(2) . .
C19 O5 Zn1 135.15(17) . 2_746
C19 O6 Zn3 123.59(17) . 1_644
C20 O7 Zn1 141.59(19) . .
C20 O8 Zn2 125.07(17) . .
C22 O9 C21 117.1(2) . .
C34 O10 C37 117.6(2) . .
C38 O11 Zn3 133.40(17) . 2_567
C38 O12 Zn1 128.26(17) . 1_465
C39 O13 Zn1 133.77(17) . .
C39 O14 Zn2 130.56(17) . .
C41 O15 C40 116.3(2) . .
C53 O16 C56 117.9(2) . .
C57 O18 Zn3 102.27(16) . .
C57 O18 Zn1 138.81(16) . 2_657
Zn3 O18 Zn1 105.90(7) . 2_657
H1W O19 H2W 111.0 . .
O12 Zn1 O13 94.48(7) 1_645 .
O12 Zn1 O5 86.98(7) 1_645 2_746
O13 Zn1 O5 171.30(7) . 2_746
O12 Zn1 O7 165.97(7) 1_645 .
O13 Zn1 O7 95.79(8) . .
O5 Zn1 O7 84.29(8) 2_746 .
O12 Zn1 O1 96.61(6) 1_645 .
O13 Zn1 O1 87.08(7) . .
O5 Zn1 O1 84.24(7) 2_746 .
O7 Zn1 O1 93.43(7) . .
O12 Zn1 O18 90.36(7) 1_645 2_657
O13 Zn1 O18 89.66(7) . 2_657
O5 Zn1 O18 98.92(7) 2_746 2_657
O7 Zn1 O18 80.19(7) . 2_657
O1 Zn1 O18 172.51(7) . 2_657
O8 Zn2 O14 95.67(9) . .
O8 Zn2 O1 109.11(7) . .
O14 Zn2 O1 93.81(7) . .
O8 Zn2 N2 114.46(8) . .
O14 Zn2 N2 92.78(8) . .
O1 Zn2 N2 134.97(8) . .
O8 Zn2 N1 92.62(8) . .
O14 Zn2 N1 169.25(8) . .
O1 Zn2 N1 89.92(7) . .
N2 Zn2 N1 77.52(8) . .
O6 Zn3 O11 96.95(8) 1_466 2_567
O6 Zn3 O18 104.49(7) 1_466 .
O11 Zn3 O18 96.72(8) 2_567 .
O6 Zn3 N4 111.25(9) 1_466 .
O11 Zn3 N4 90.81(9) 2_567 .
O18 Zn3 N4 142.24(8) . .
O6 Zn3 N3 86.29(8) 1_466 .
O11 Zn3 N3 168.67(8) 2_567 .
O18 Zn3 N3 92.95(8) . .
N4 Zn3 N3 77.92(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.215(3) .
C1 O1 1.288(3) .
C1 C2 1.499(4) .
C2 O3 1.424(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O3 1.361(3) .
C3 C4 1.376(4) .
C3 C8 1.385(4) .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.377(4) .
C5 H5 0.9300 .
C6 C7 1.392(4) .
C6 C9 1.541(4) .
C7 C8 1.373(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C11 1.531(4) .
C9 C12 1.539(4) .
C9 C10 1.556(5) .
C10 F1 1.322(4) .
C10 F2 1.333(4) .
C10 F3 1.337(4) .
C11 F5 1.328(4) .
C11 F6 1.332(3) .
C11 F4 1.343(4) .
C12 C13 1.382(4) .
C12 C17 1.394(4) .
C13 C14 1.378(4) .
C13 H13 0.9300 .
C14 C15 1.380(4) .
C14 H14 0.9300 .
C15 O4 1.365(3) .
C15 C16 1.379(4) .
C16 C17 1.367(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 O4 1.420(3) .
C18 C19 1.512(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O5 1.231(3) .
C19 O6 1.261(3) .
C20 O7 1.236(3) .
C20 O8 1.241(3) .
C20 C21 1.518(4) .
C21 O9 1.423(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O9 1.369(3) .
C22 C23 1.372(4) .
C22 C27 1.379(4) .
C23 C24 1.382(4) .
C23 H23 0.9300 .
C24 C25 1.381(4) .
C24 H24 0.9300 .
C25 C26 1.386(4) .
C25 C28 1.538(4) .
C26 C27 1.372(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C30 1.541(5) .
C28 C29 1.548(5) .
C28 C31 1.557(4) .
C29 F8 1.318(5) .
C29 F9 1.333(5) .
C29 F7 1.342(4) .
C30 F11 1.314(5) .
C30 F10 1.329(4) .
C30 F12 1.338(4) .
C31 C32 1.379(4) .
C31 C36 1.384(4) .
C32 C33 1.380(4) .
C32 H32 0.9300 .
C33 C34 1.375(4) .
C33 H33 0.9300 .
C34 O10 1.369(3) .
C34 C35 1.389(4) .
C35 C36 1.372(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O10 1.413(3) .
C37 C38 1.518(3) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O11 1.239(3) .
C38 O12 1.259(3) .
C39 O13 1.247(3) .
C39 O14 1.251(3) .
C39 C40 1.509(3) .
C40 O15 1.413(3) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C46 1.372(4) .
C41 C42 1.377(4) .
C41 O15 1.378(3) .
C42 C43 1.370(4) .
C42 H42 0.9300 .
C43 C44 1.385(4) .
C43 H43 0.9300 .
C44 C45 1.375(3) .
C44 C47 1.546(4) .
C45 C46 1.386(4) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C50 1.538(4) .
C47 C49 1.542(4) .
C47 C48 1.543(4) .
C48 F13 1.333(4) .
C48 F15 1.336(4) .
C48 F14 1.338(3) .
C49 F17 1.327(4) .
C49 F16 1.329(3) .
C49 F18 1.344(3) .
C50 C55 1.383(4) .
C50 C51 1.394(4) .
C51 C52 1.368(4) .
C51 H51 0.9300 .
C52 C53 1.379(4) .
C52 H52 0.9300 .
C53 O16 1.371(3) .
C53 C54 1.376(4) .
C54 C55 1.378(4) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 O16 1.424(3) .
C56 C57 1.504(4) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 O17 1.222(3) .
C57 O18 1.282(3) .
C58 N1 1.317(3) .
C58 C59 1.395(4) .
C58 H58 0.9300 .
C59 C60 1.357(4) .
C59 H59 0.9300 .
C60 C61 1.397(4) .
C60 H60 0.9300 .
C61 C69 1.404(4) .
C61 C62 1.426(4) .
C62 C63 1.335(4) .
C62 H62 0.9300 .
C63 C64 1.425(4) .
C63 H63 0.9300 .
C64 C65 1.394(4) .
C64 C68 1.409(3) .
C65 C66 1.349(4) .
C65 H65 0.9300 .
C66 C67 1.395(4) .
C66 H66 0.9300 .
C67 N2 1.325(3) .
C67 H67 0.9300 .
C68 N2 1.349(3) .
C68 C69 1.435(4) .
C69 N1 1.357(3) .
C70 N3 1.327(4) .
C70 C71 1.392(4) .
C70 H70 0.9300 .
C71 C72 1.350(5) .
C71 H71 0.9300 .
C72 C73 1.392(5) .
C72 H72 0.9300 .
C73 C81 1.413(4) .
C73 C74 1.423(6) .
C74 C75 1.327(6) .
C74 H74 0.9300 .
C75 C76 1.444(6) .
C75 H75 0.9300 .
C76 C77 1.385(6) .
C76 C80 1.400(4) .
C77 C78 1.356(6) .
C77 H77 0.9300 .
C78 C79 1.397(5) .
C78 H78 0.9300 .
C79 N4 1.319(4) .
C79 H79 0.9300 .
C80 N4 1.357(4) .
C80 C81 1.439(4) .
C81 N3 1.344(3) .
N1 Zn2 2.193(2) .
N2 Zn2 2.093(2) .
N3 Zn3 2.165(2) .
N4 Zn3 2.088(2) .
O1 Zn2 2.0321(16) .
O1 Zn1 2.1460(15) .
O5 Zn1 2.0832(17) 2_746
O6 Zn3 2.0045(19) 1_644
O7 Zn1 2.0840(19) .
O8 Zn2 1.9811(19) .
O11 Zn3 2.0245(19) 2_567
O12 Zn1 2.0661(17) 1_465
O13 Zn1 2.0705(17) .
O14 Zn2 2.0198(18) .
O18 Zn3 2.0435(17) .
O18 Zn1 2.1877(16) 2_657
O19 H1W 0.8306 .
O19 H2W 0.8317 .
Zn1 O12 2.0661(17) 1_645
Zn1 O5 2.0832(18) 2_746
Zn1 O18 2.1877(16) 2_657
Zn3 O6 2.0046(19) 1_466
Zn3 O11 2.0245(19) 2_567
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
O19 H2W O17 0.83 2.13 2.854(4) 146.1 2_667
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
O2 C1 C2 O3 -3.1(4) . . . .
O1 C1 C2 O3 175.4(2) . . . .
O3 C3 C4 C5 -173.7(3) . . . .
C8 C3 C4 C5 5.3(4) . . . .
C3 C4 C5 C6 -1.1(4) . . . .
C4 C5 C6 C7 -4.6(4) . . . .
C4 C5 C6 C9 177.7(3) . . . .
C5 C6 C7 C8 6.3(4) . . . .
C9 C6 C7 C8 -175.9(3) . . . .
C6 C7 C8 C3 -2.2(4) . . . .
O3 C3 C8 C7 175.5(2) . . . .
C4 C3 C8 C7 -3.7(4) . . . .
C5 C6 C9 C11 84.0(3) . . . .
C7 C6 C9 C11 -93.7(3) . . . .
C5 C6 C9 C12 -153.8(3) . . . .
C7 C6 C9 C12 28.5(3) . . . .
C5 C6 C9 C10 -34.9(4) . . . .
C7 C6 C9 C10 147.5(3) . . . .
C11 C9 C10 F1 -166.5(3) . . . .
C12 C9 C10 F1 73.1(3) . . . .
C6 C9 C10 F1 -48.9(4) . . . .
C11 C9 C10 F2 74.2(4) . . . .
C12 C9 C10 F2 -46.2(4) . . . .
C6 C9 C10 F2 -168.2(3) . . . .
C11 C9 C10 F3 -45.7(4) . . . .
C12 C9 C10 F3 -166.1(3) . . . .
C6 C9 C10 F3 71.9(4) . . . .
C12 C9 C11 F5 -54.6(3) . . . .
C6 C9 C11 F5 67.6(3) . . . .
C10 C9 C11 F5 -171.9(3) . . . .
C12 C9 C11 F6 67.4(4) . . . .
C6 C9 C11 F6 -170.3(3) . . . .
C10 C9 C11 F6 -49.9(4) . . . .
C12 C9 C11 F4 -172.8(3) . . . .
C6 C9 C11 F4 -50.5(4) . . . .
C10 C9 C11 F4 70.0(4) . . . .
C11 C9 C12 C13 -19.2(4) . . . .
C6 C9 C12 C13 -138.7(3) . . . .
C10 C9 C12 C13 99.5(4) . . . .
C11 C9 C12 C17 160.7(3) . . . .
C6 C9 C12 C17 41.2(4) . . . .
C10 C9 C12 C17 -80.6(3) . . . .
C17 C12 C13 C14 -2.5(5) . . . .
C9 C12 C13 C14 177.4(3) . . . .
C12 C13 C14 C15 -1.4(5) . . . .
C13 C14 C15 O4 -176.0(3) . . . .
C13 C14 C15 C16 3.8(5) . . . .
O4 C15 C16 C17 177.6(3) . . . .
C14 C15 C16 C17 -2.2(5) . . . .
C15 C16 C17 C12 -1.8(5) . . . .
C13 C12 C17 C16 4.1(5) . . . .
C9 C12 C17 C16 -175.8(3) . . . .
O4 C18 C19 O5 -20.6(4) . . . .
O4 C18 C19 O6 160.5(2) . . . .
O7 C20 C21 O9 154.7(2) . . . .
O8 C20 C21 O9 -25.4(4) . . . .
O9 C22 C23 C24 -178.7(3) . . . .
C27 C22 C23 C24 0.3(4) . . . .
C22 C23 C24 C25 -0.5(5) . . . .
C23 C24 C25 C26 0.4(4) . . . .
C23 C24 C25 C28 -175.4(3) . . . .
C24 C25 C26 C27 0.0(4) . . . .
C28 C25 C26 C27 176.0(3) . . . .
C25 C26 C27 C22 -0.2(5) . . . .
O9 C22 C27 C26 179.2(3) . . . .
C23 C22 C27 C26 0.1(5) . . . .
C24 C25 C28 C30 -23.9(4) . . . .
C26 C25 C28 C30 160.5(3) . . . .
C24 C25 C28 C29 95.9(4) . . . .
C26 C25 C28 C29 -79.8(3) . . . .
C24 C25 C28 C31 -143.2(3) . . . .
C26 C25 C28 C31 41.2(4) . . . .
C25 C28 C29 F8 70.1(4) . . . .
C30 C28 C29 F8 -168.8(3) . . . .
C31 C28 C29 F8 -51.2(4) . . . .
C25 C28 C29 F9 -168.5(3) . . . .
C30 C28 C29 F9 -47.3(4) . . . .
C31 C28 C29 F9 70.2(4) . . . .
C25 C28 C29 F7 -49.9(4) . . . .
C30 C28 C29 F7 71.3(4) . . . .
C31 C28 C29 F7 -171.2(3) . . . .
C25 C28 C30 F11 -50.9(4) . . . .
C29 C28 C30 F11 -168.0(3) . . . .
C31 C28 C30 F11 71.5(3) . . . .
C25 C28 C30 F10 -171.6(3) . . . .
C29 C28 C30 F10 71.2(4) . . . .
C31 C28 C30 F10 -49.2(4) . . . .
C25 C28 C30 F12 69.5(4) . . . .
C29 C28 C30 F12 -47.7(4) . . . .
C31 C28 C30 F12 -168.1(3) . . . .
C25 C28 C31 C32 -140.9(3) . . . .
C30 C28 C31 C32 96.5(4) . . . .
C29 C28 C31 C32 -23.2(4) . . . .
C25 C28 C31 C36 42.6(4) . . . .
C30 C28 C31 C36 -80.0(4) . . . .
C29 C28 C31 C36 160.3(3) . . . .
C36 C31 C32 C33 -2.2(5) . . . .
C28 C31 C32 C33 -178.8(3) . . . .
C31 C32 C33 C34 1.3(5) . . . .
C32 C33 C34 O10 -179.7(3) . . . .
C32 C33 C34 C35 1.0(4) . . . .
O10 C34 C35 C36 178.3(3) . . . .
C33 C34 C35 C36 -2.4(5) . . . .
C34 C35 C36 C31 1.4(5) . . . .
C32 C31 C36 C35 0.8(5) . . . .
C28 C31 C36 C35 177.6(3) . . . .
O10 C37 C38 O11 -0.2(3) . . . .
O10 C37 C38 O12 179.9(2) . . . .
O13 C39 C40 O15 10.1(3) . . . .
O14 C39 C40 O15 -170.9(2) . . . .
C46 C41 C42 C43 3.2(5) . . . .
O15 C41 C42 C43 -176.1(3) . . . .
C41 C42 C43 C44 -0.5(5) . . . .
C42 C43 C44 C45 -2.2(4) . . . .
C42 C43 C44 C47 177.6(3) . . . .
C43 C44 C45 C46 2.2(4) . . . .
C47 C44 C45 C46 -177.5(3) . . . .
C42 C41 C46 C45 -3.2(4) . . . .
O15 C41 C46 C45 176.0(3) . . . .
C44 C45 C46 C41 0.4(5) . . . .
C45 C44 C47 C50 136.0(3) . . . .
C43 C44 C47 C50 -43.8(3) . . . .
C45 C44 C47 C49 -101.4(3) . . . .
C43 C44 C47 C49 78.8(3) . . . .
C45 C44 C47 C48 16.8(4) . . . .
C43 C44 C47 C48 -162.9(3) . . . .
C50 C47 C48 F13 -69.2(3) . . . .
C49 C47 C48 F13 169.7(3) . . . .
C44 C47 C48 F13 52.3(4) . . . .
C50 C47 C48 F15 169.3(3) . . . .
C49 C47 C48 F15 48.2(3) . . . .
C44 C47 C48 F15 -69.2(4) . . . .
C50 C47 C48 F14 49.1(4) . . . .
C49 C47 C48 F14 -72.0(4) . . . .
C44 C47 C48 F14 170.7(3) . . . .
C50 C47 C49 F17 50.3(3) . . . .
C48 C47 C49 F17 167.9(2) . . . .
C44 C47 C49 F17 -71.4(3) . . . .
C50 C47 C49 F16 170.0(3) . . . .
C48 C47 C49 F16 -72.4(3) . . . .
C44 C47 C49 F16 48.4(3) . . . .
C50 C47 C49 F18 -70.0(3) . . . .
C48 C47 C49 F18 47.5(3) . . . .
C44 C47 C49 F18 168.3(2) . . . .
C49 C47 C50 C55 24.4(4) . . . .
C48 C47 C50 C55 -94.0(3) . . . .
C44 C47 C50 C55 143.7(3) . . . .
C49 C47 C50 C51 -159.6(3) . . . .
C48 C47 C50 C51 82.0(3) . . . .
C44 C47 C50 C51 -40.3(4) . . . .
C55 C50 C51 C52 0.7(5) . . . .
C47 C50 C51 C52 -175.6(3) . . . .
C50 C51 C52 C53 0.5(6) . . . .
C51 C52 C53 O16 178.2(3) . . . .
C51 C52 C53 C54 -1.8(5) . . . .
O16 C53 C54 C55 -178.1(3) . . . .
C52 C53 C54 C55 1.8(5) . . . .
C53 C54 C55 C50 -0.6(5) . . . .
C51 C50 C55 C54 -0.6(5) . . . .
C47 C50 C55 C54 175.5(3) . . . .
O16 C56 C57 O17 5.2(4) . . . .
O16 C56 C57 O18 -172.7(2) . . . .
N1 C58 C59 C60 0.5(5) . . . .
C58 C59 C60 C61 -0.4(5) . . . .
C59 C60 C61 C69 0.2(4) . . . .
C59 C60 C61 C62 -179.8(3) . . . .
C60 C61 C62 C63 -178.5(3) . . . .
C69 C61 C62 C63 1.4(5) . . . .
C61 C62 C63 C64 -1.1(5) . . . .
C62 C63 C64 C65 179.3(3) . . . .
C62 C63 C64 C68 -0.3(4) . . . .
C68 C64 C65 C66 -0.9(4) . . . .
C63 C64 C65 C66 179.5(3) . . . .
C64 C65 C66 C67 0.5(5) . . . .
C65 C66 C67 N2 -0.3(5) . . . .
C65 C64 C68 N2 1.2(4) . . . .
C63 C64 C68 N2 -179.2(3) . . . .
C65 C64 C68 C69 -178.5(3) . . . .
C63 C64 C68 C69 1.1(4) . . . .
C60 C61 C69 N1 -0.1(4) . . . .
C62 C61 C69 N1 180.0(3) . . . .
C60 C61 C69 C68 179.4(3) . . . .
C62 C61 C69 C68 -0.5(4) . . . .
N2 C68 C69 N1 -0.9(4) . . . .
C64 C68 C69 N1 178.8(2) . . . .
N2 C68 C69 C61 179.6(2) . . . .
C64 C68 C69 C61 -0.7(4) . . . .
N3 C70 C71 C72 0.2(5) . . . .
C70 C71 C72 C73 0.8(5) . . . .
C71 C72 C73 C81 -1.0(5) . . . .
C71 C72 C73 C74 178.4(4) . . . .
C72 C73 C74 C75 179.4(4) . . . .
C81 C73 C74 C75 -1.2(6) . . . .
C73 C74 C75 C76 -0.4(8) . . . .
C74 C75 C76 C77 -177.5(5) . . . .
C74 C75 C76 C80 2.8(7) . . . .
C80 C76 C77 C78 0.9(7) . . . .
C75 C76 C77 C78 -178.8(5) . . . .
C76 C77 C78 C79 1.2(8) . . . .
C77 C78 C79 N4 -1.7(7) . . . .
C77 C76 C80 N4 -2.6(6) . . . .
C75 C76 C80 N4 177.1(3) . . . .
C77 C76 C80 C81 176.7(3) . . . .
C75 C76 C80 C81 -3.6(5) . . . .
C72 C73 C81 N3 0.4(5) . . . .
C74 C73 C81 N3 -179.1(3) . . . .
C72 C73 C81 C80 179.7(3) . . . .
C74 C73 C81 C80 0.3(5) . . . .
N4 C80 C81 N3 0.9(4) . . . .
C76 C80 C81 N3 -178.5(3) . . . .
N4 C80 C81 C73 -178.5(3) . . . .
C76 C80 C81 C73 2.1(5) . . . .
C59 C58 N1 C69 -0.4(4) . . . .
C59 C58 N1 Zn2 -175.4(2) . . . .
C61 C69 N1 C58 0.2(4) . . . .
C68 C69 N1 C58 -179.4(2) . . . .
C61 C69 N1 Zn2 176.1(2) . . . .
C68 C69 N1 Zn2 -3.5(3) . . . .
C66 C67 N2 C68 0.5(4) . . . .
C66 C67 N2 Zn2 173.3(2) . . . .
C64 C68 N2 C67 -1.0(4) . . . .
C69 C68 N2 C67 178.7(2) . . . .
C64 C68 N2 Zn2 -174.6(2) . . . .
C69 C68 N2 Zn2 5.1(3) . . . .
C71 C70 N3 C81 -0.8(4) . . . .
C71 C70 N3 Zn3 -175.4(2) . . . .
C73 C81 N3 C70 0.5(4) . . . .
C80 C81 N3 C70 -178.9(3) . . . .
C73 C81 N3 Zn3 175.9(2) . . . .
C80 C81 N3 Zn3 -3.5(3) . . . .
C78 C79 N4 C80 0.0(5) . . . .
C78 C79 N4 Zn3 -179.4(3) . . . .
C76 C80 N4 C79 2.2(5) . . . .
C81 C80 N4 C79 -177.2(3) . . . .
C76 C80 N4 Zn3 -178.3(3) . . . .
C81 C80 N4 Zn3 2.4(3) . . . .
O2 C1 O1 Zn2 7.2(3) . . . .
C2 C1 O1 Zn2 -171.38(18) . . . .
O2 C1 O1 Zn1 -138.9(2) . . . .
C2 C1 O1 Zn1 42.5(3) . . . .
C4 C3 O3 C2 8.9(4) . . . .
C8 C3 O3 C2 -170.2(2) . . . .
C1 C2 O3 C3 -80.8(3) . . . .
C16 C15 O4 C18 179.5(2) . . . .
C14 C15 O4 C18 -0.7(4) . . . .
C19 C18 O4 C15 -72.1(3) . . . .
O6 C19 O5 Zn1 25.7(4) . . . 2_746
C18 C19 O5 Zn1 -153.0(2) . . . 2_746
O5 C19 O6 Zn3 11.1(4) . . . 1_644
C18 C19 O6 Zn3 -170.13(17) . . . 1_644
O8 C20 O7 Zn1 5.4(5) . . . .
C21 C20 O7 Zn1 -174.7(2) . . . .
O7 C20 O8 Zn2 0.0(4) . . . .
C21 C20 O8 Zn2 -179.80(17) . . . .
C23 C22 O9 C21 -7.5(4) . . . .
C27 C22 O9 C21 173.4(2) . . . .
C20 C21 O9 C22 -67.3(3) . . . .
C33 C34 O10 C37 15.5(4) . . . .
C35 C34 O10 C37 -165.2(3) . . . .
C38 C37 O10 C34 179.0(2) . . . .
O12 C38 O11 Zn3 -1.4(4) . . . 2_567
C37 C38 O11 Zn3 178.76(18) . . . 2_567
O11 C38 O12 Zn1 -19.7(4) . . . 1_465
C37 C38 O12 Zn1 160.23(16) . . . 1_465
O14 C39 O13 Zn1 -13.2(4) . . . .
C40 C39 O13 Zn1 165.59(18) . . . .
O13 C39 O14 Zn2 4.1(4) . . . .
C40 C39 O14 Zn2 -174.74(18) . . . .
C46 C41 O15 C40 -19.5(4) . . . .
C42 C41 O15 C40 159.7(3) . . . .
C39 C40 O15 C41 -164.6(2) . . . .
C54 C53 O16 C56 11.9(5) . . . .
C52 C53 O16 C56 -168.0(3) . . . .
C57 C56 O16 C53 64.6(4) . . . .
O17 C57 O18 Zn3 -11.0(3) . . . .
C56 C57 O18 Zn3 166.9(2) . . . .
O17 C57 O18 Zn1 121.4(3) . . . 2_657
C56 C57 O18 Zn1 -60.7(4) . . . 2_657
C39 O13 Zn1 O12 137.5(2) . . . 1_645
C39 O13 Zn1 O5 38.1(6) . . . 2_746
C39 O13 Zn1 O7 -52.0(2) . . . .
C39 O13 Zn1 O1 41.1(2) . . . .
C39 O13 Zn1 O18 -132.1(2) . . . 2_657
C20 O7 Zn1 O12 -161.5(3) . . . 1_645
C20 O7 Zn1 O13 61.6(3) . . . .
C20 O7 Zn1 O5 -109.7(3) . . . 2_746
C20 O7 Zn1 O1 -25.8(3) . . . .
C20 O7 Zn1 O18 150.2(3) . . . 2_657
C1 O1 Zn1 O12 -9.2(2) . . . 1_645
Zn2 O1 Zn1 O12 -154.53(8) . . . 1_645
C1 O1 Zn1 O13 85.0(2) . . . .
Zn2 O1 Zn1 O13 -60.35(9) . . . .
C1 O1 Zn1 O5 -95.5(2) . . . 2_746
Zn2 O1 Zn1 O5 119.19(9) . . . 2_746
C1 O1 Zn1 O7 -179.4(2) . . . .
Zn2 O1 Zn1 O7 35.28(10) . . . .
C1 O1 Zn1 O18 149.2(5) . . . 2_657
Zn2 O1 Zn1 O18 3.9(6) . . . 2_657
C20 O8 Zn2 O14 -76.1(2) . . . .
C20 O8 Zn2 O1 19.9(2) . . . .
C20 O8 Zn2 N2 -171.8(2) . . . .
C20 O8 Zn2 N1 110.7(2) . . . .
C39 O14 Zn2 O8 80.2(2) . . . .
C39 O14 Zn2 O1 -29.4(2) . . . .
C39 O14 Zn2 N2 -164.9(2) . . . .
C39 O14 Zn2 N1 -139.5(4) . . . .
C1 O1 Zn2 O8 165.02(15) . . . .
Zn1 O1 Zn2 O8 -38.56(10) . . . .
C1 O1 Zn2 O14 -97.63(16) . . . .
Zn1 O1 Zn2 O14 58.79(9) . . . .
C1 O1 Zn2 N2 0.1(2) . . . .
Zn1 O1 Zn2 N2 156.56(9) . . . .
C1 O1 Zn2 N1 72.27(16) . . . .
Zn1 O1 Zn2 N1 -131.30(9) . . . .
C67 N2 Zn2 O8 94.7(3) . . . .
C68 N2 Zn2 O8 -92.35(19) . . . .
C67 N2 Zn2 O14 -2.8(3) . . . .
C68 N2 Zn2 O14 170.13(18) . . . .
C67 N2 Zn2 O1 -101.0(2) . . . .
C68 N2 Zn2 O1 71.9(2) . . . .
C67 N2 Zn2 N1 -178.1(3) . . . .
C68 N2 Zn2 N1 -5.17(18) . . . .
C58 N1 Zn2 O8 -65.7(2) . . . .
C69 N1 Zn2 O8 119.06(18) . . . .
C58 N1 Zn2 O14 153.9(4) . . . .
C69 N1 Zn2 O14 -21.4(5) . . . .
C58 N1 Zn2 O1 43.5(2) . . . .
C69 N1 Zn2 O1 -131.82(17) . . . .
C58 N1 Zn2 N2 179.9(3) . . . .
C69 N1 Zn2 N2 4.58(17) . . . .
C57 O18 Zn3 O6 -162.85(16) . . . 1_466
Zn1 O18 Zn3 O6 47.54(10) 2_657 . . 1_466
C57 O18 Zn3 O11 98.16(16) . . . 2_567
Zn1 O18 Zn3 O11 -51.46(9) 2_657 . . 2_567
C57 O18 Zn3 N4 -1.9(2) . . . .
Zn1 O18 Zn3 N4 -151.55(12) 2_657 . . .
C57 O18 Zn3 N3 -75.93(16) . . . .
Zn1 O18 Zn3 N3 134.46(9) 2_657 . . .
C79 N4 Zn3 O6 -102.5(3) . . . 1_466
C80 N4 Zn3 O6 78.0(2) . . . 1_466
C79 N4 Zn3 O11 -4.8(3) . . . 2_567
C80 N4 Zn3 O11 175.8(2) . . . 2_567
C79 N4 Zn3 O18 97.3(3) . . . .
C80 N4 Zn3 O18 -82.2(3) . . . .
C79 N4 Zn3 N3 176.3(3) . . . .
C80 N4 Zn3 N3 -3.1(2) . . . .
C70 N3 Zn3 O6 65.7(2) . . . 1_466
C81 N3 Zn3 O6 -109.07(19) . . . 1_466
C70 N3 Zn3 O11 172.8(4) . . . 2_567
C81 N3 Zn3 O11 -2.0(5) . . . 2_567
C70 N3 Zn3 O18 -38.7(2) . . . .
C81 N3 Zn3 O18 146.59(19) . . . .
C70 N3 Zn3 N4 178.4(3) . . . .
C81 N3 Zn3 N4 3.59(19) . . . .
