#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:01:21 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232438.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_7232438
loop_
_publ_author_name
'Cheplakova, Anastasia M.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Vinogradov, Andrey S.'
'Karpov, Victor M.'
'Platonov, Vyacheslav E.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Structural diversity of zinc(ii) coordination polymers with
 octafluorobiphenyl-4,4′-dicarboxylate based on mononuclear, paddle
 wheel and cuboidal units
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2524
_journal_paper_doi               10.1039/C9CE00073A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_sum            'C84 H106 F32 O45 Zn8'
_chemical_formula_weight         2966.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-20 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.349(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6709(4)
_cell_length_b                   18.1755(7)
_cell_length_c                   17.7050(4)
_cell_measurement_reflns_used    14810
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      3.61
_cell_volume                     5684.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.220
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.172(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         19128
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1087P)²+25.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17906
_reflns_number_total             19128
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9ce00073a2.cif
_cod_data_source_block           sn691_sq
_cod_depositor_comments
'Adding full bibliography for 7232433--7232438.cif.'
_cod_database_code               7232438
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.775
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn11 Zn 0.22724(7) 0.31933(8) 0.08799(6) 0.0319(3) Uani 1 1 d . . . . .
Zn12 Zn 0.35248(7) 0.43137(8) 0.09059(7) 0.0341(3) Uani 1 1 d . . . . .
Zn13 Zn 0.35615(7) 0.31901(8) -0.03502(7) 0.0339(3) Uani 1 1 d . . . . .
Zn14 Zn 0.22472(7) 0.42548(8) -0.04094(7) 0.0338(3) Uani 1 1 d . . . . .
O11M O 0.2158(6) 0.2104(5) 0.1163(6) 0.057(3) Uani 1 1 d . . . . .
H11M H 0.191080 0.203030 0.162711 0.068 Uiso 1 1 calc R U . . .
C11M C 0.2364(10) 0.1467(10) 0.0822(10) 0.068(5) Uani 1 1 d . . . . .
H11A H 0.259914 0.157852 0.033926 0.102 Uiso 1 1 calc R U . . .
H11B H 0.191544 0.115971 0.073158 0.102 Uiso 1 1 calc R U . . .
H11C H 0.272718 0.120239 0.114949 0.102 Uiso 1 1 calc R U . . .
O12M O 0.3766(6) 0.5403(6) 0.1140(6) 0.061(3) Uani 1 1 d . . . . .
H12M H 0.354793 0.581105 0.087966 0.073 Uiso 1 1 calc R U . . .
C12M C 0.4389(18) 0.5462(16) 0.1840(16) 0.138(12) Uani 1 1 d . . . . .
H12A H 0.433769 0.503542 0.217346 0.207 Uiso 1 1 calc R U . . .
H12B H 0.430120 0.591402 0.212605 0.207 Uiso 1 1 calc R U . . .
H12C H 0.490067 0.547109 0.163767 0.207 Uiso 1 1 calc R U . . .
O13M O 0.3801(6) 0.2103(6) -0.0589(6) 0.061(3) Uani 1 1 d . . . . .
H13M H 0.342279 0.182415 -0.084990 0.073 Uiso 1 1 calc R U . . .
C13M C 0.4513(12) 0.1730(14) -0.0386(14) 0.105(8) Uani 1 1 d . . . . .
H13A H 0.490259 0.186846 -0.074461 0.157 Uiso 1 1 calc R U . . .
H13B H 0.443706 0.119626 -0.040191 0.157 Uiso 1 1 calc R U . . .
H13C H 0.467653 0.187664 0.012533 0.157 Uiso 1 1 calc R U . . .
O14M O 0.1957(5) 0.5314(5) -0.0633(6) 0.048(2) Uani 1 1 d . U . . .
H14M H 0.152495 0.539967 -0.094955 0.058 Uiso 1 1 calc R U . A 1
C14M C 0.2367(13) 0.5948(13) -0.0340(16) 0.060(6) Uani 0.69(3) 1 d . U P B 1
H14A H 0.213757 0.611249 0.012929 0.090 Uiso 0.69(3) 1 calc R U P B 1
H14B H 0.234223 0.634615 -0.071311 0.090 Uiso 0.69(3) 1 calc R U P B 1
H14C H 0.289639 0.581339 -0.023948 0.090 Uiso 0.69(3) 1 calc R U P B 1
C15M C 0.234(2) 0.590(3) -0.092(3) 0.053(9) Uani 0.31(3) 1 d . U P B 2
H15A H 0.282496 0.595203 -0.064275 0.080 Uiso 0.31(3) 1 calc DR U P B 2
H15B H 0.203909 0.634499 -0.085973 0.080 Uiso 0.31(3) 1 calc R U P B 2
H15C H 0.243248 0.581252 -0.145394 0.080 Uiso 0.31(3) 1 calc R U P B 2
O11S O 0.2363(4) 0.4324(5) 0.0748(4) 0.0332(18) Uani 1 1 d . . . . .
C11S C 0.1875(8) 0.4797(9) 0.1160(9) 0.054(4) Uani 1 1 d . . . . .
H11D H 0.156795 0.450168 0.150006 0.081 Uiso 1 1 calc R U . . .
H11E H 0.154154 0.506487 0.080515 0.081 Uiso 1 1 calc R U . . .
H11F H 0.218006 0.514821 0.145559 0.081 Uiso 1 1 calc R U . . .
O12S O 0.3427(4) 0.3174(5) 0.0816(4) 0.0299(16) Uani 1 1 d . . . . .
C12S C 0.3864(7) 0.2681(9) 0.1318(9) 0.051(4) Uani 1 1 d . . . . .
H12D H 0.384895 0.286620 0.183736 0.076 Uiso 1 1 calc R U . . .
H12E H 0.438990 0.266238 0.115589 0.076 Uiso 1 1 calc R U . . .
H12F H 0.364418 0.218650 0.129552 0.076 Uiso 1 1 calc R U . . .
O13S O 0.3424(4) 0.4331(5) -0.0279(4) 0.0293(16) Uani 1 1 d . . . . .
C13S C 0.3871(8) 0.4792(8) -0.0751(8) 0.047(3) Uani 1 1 d . . . . .
H13D H 0.376849 0.466899 -0.128210 0.070 Uiso 1 1 calc R U . . .
H13E H 0.440912 0.471374 -0.062961 0.070 Uiso 1 1 calc R U . . .
H13F H 0.374169 0.530885 -0.066237 0.070 Uiso 1 1 calc DR U . . .
O14S O 0.2396(4) 0.3123(5) -0.0269(4) 0.0310(17) Uani 1 1 d . . . . .
C14S C 0.1918(7) 0.2639(9) -0.0736(7) 0.045(3) Uani 1 1 d . . . . .
H14D H 0.188516 0.215477 -0.049416 0.068 Uiso 1 1 calc R U . . .
H14E H 0.213872 0.258481 -0.123527 0.068 Uiso 1 1 calc R U . . .
H14F H 0.141012 0.285126 -0.079014 0.068 Uiso 1 1 calc R U . . .
O11 O 0.2353(4) 0.3358(5) 0.2066(4) 0.039(2) Uani 1 1 d . . . . .
O12 O 0.3349(4) 0.4150(6) 0.2089(4) 0.044(2) Uani 1 1 d . . . . .
O13 O 0.2408(5) 0.4071(5) 0.8408(4) 0.037(2) Uani 1 1 d . . . . .
O14 O 0.3445(5) 0.3324(6) 0.8449(5) 0.046(2) Uani 1 1 d . . . . .
C101 C 0.2868(7) 0.3741(8) 0.2370(5) 0.039(3) Uani 1 1 d D . . . .
C102 C 0.2877(7) 0.3770(8) 0.3247(5) 0.036(3) Uani 1 1 d D . . . .
C103 C 0.2218(6) 0.3862(7) 0.3632(6) 0.034(2) Uani 1 1 d . U . . .
C104 C 0.2228(7) 0.3821(7) 0.4405(6) 0.036(2) Uani 1 1 d . U . . .
C105 C 0.2925(7) 0.3741(8) 0.4855(6) 0.038(3) Uani 1 1 d . U . . .
C106 C 0.3588(7) 0.3634(8) 0.4422(7) 0.042(3) Uani 1 1 d . . . . .
C107 C 0.3543(6) 0.3647(7) 0.3645(6) 0.035(3) Uani 1 1 d . . . . .
C108 C 0.2929(7) 0.3678(7) 0.8113(6) 0.035(3) Uani 1 1 d . . . . .
C109 C 0.2951(7) 0.3706(8) 0.7267(6) 0.035(3) Uani 1 1 d . . . . .
C110 C 0.2486(8) 0.3218(9) 0.6835(7) 0.050(3) Uani 1 1 d . . . . .
C111 C 0.2489(7) 0.3213(9) 0.6056(6) 0.044(3) Uani 1 1 d . . . . .
C112 C 0.2924(7) 0.3707(7) 0.5676(6) 0.037(3) Uani 1 1 d . . . . .
C113 C 0.3363(8) 0.4200(8) 0.6081(7) 0.042(3) Uani 1 1 d . . . . .
C114 C 0.3402(8) 0.4152(8) 0.6879(6) 0.044(3) Uani 1 1 d . . . . .
F11 F 0.1556(4) 0.3973(5) 0.3281(4) 0.0444(18) Uani 1 1 d . . . . .
F12 F 0.1591(4) 0.3973(5) 0.4796(3) 0.051(2) Uani 1 1 d . . . . .
F13 F 0.4228(4) 0.3537(5) 0.4781(4) 0.052(2) Uani 1 1 d . . . . .
F14 F 0.4205(3) 0.3546(6) 0.3289(4) 0.055(2) Uani 1 1 d . . . . .
F15 F 0.2056(5) 0.2730(6) 0.7201(4) 0.066(3) Uani 1 1 d . . . . .
F16 F 0.2059(5) 0.2718(5) 0.5672(4) 0.061(2) Uani 1 1 d . . . . .
F17 F 0.3833(5) 0.4676(4) 0.5749(4) 0.0464(18) Uani 1 1 d . . . . .
F18 F 0.3825(5) 0.4660(4) 0.7262(3) 0.049(2) Uani 1 1 d . . . . .
O21 O 0.4712(4) 0.4186(6) 0.0802(5) 0.047(2) Uani 1 1 d . . . . .
O22 O 0.4716(4) 0.3381(5) -0.0211(5) 0.041(2) Uani 1 1 d . . . . .
O23 O 1.1062(4) 0.4068(5) -0.0308(5) 0.039(2) Uani 1 1 d . . . . .
O24 O 1.1067(4) 0.3298(6) 0.0700(4) 0.0366(19) Uani 1 1 d . . . . .
C201 C 0.5021(7) 0.3824(9) 0.0333(8) 0.046(3) Uani 1 1 d . . . . .
C202 C 0.5878(7) 0.3805(9) 0.0304(9) 0.052(4) Uani 1 1 d . . . . .
C203 C 0.6259(8) 0.4298(11) -0.0151(10) 0.065(5) Uani 1 1 d . . . . .
C204 C 0.7025(8) 0.4345(10) -0.0114(13) 0.080(6) Uani 1 1 d . . . . .
C205 C 0.7464(6) 0.3834(8) 0.0269(9) 0.046(3) Uani 1 1 d . . . . .
C206 C 0.7126(10) 0.3350(11) 0.0641(12) 0.078(5) Uani 1 1 d . U . . .
C207 C 0.6281(9) 0.3264(12) 0.0575(13) 0.078(5) Uani 1 1 d . U . . .
C208 C 1.0742(7) 0.3697(8) 0.0203(6) 0.041(3) Uani 1 1 d . . . . .
C209 C 0.9905(7) 0.3752(9) 0.0192(7) 0.045(3) Uani 1 1 d . . . . .
C210 C 0.9461(6) 0.3668(9) -0.0411(7) 0.042(3) Uani 1 1 d . . . . .
C211 C 0.8695(7) 0.3698(10) -0.0428(8) 0.052(4) Uani 1 1 d . . . . .
C212 C 0.8285(6) 0.3821(8) 0.0244(8) 0.042(3) Uani 1 1 d . . . . .
C213 C 0.8730(7) 0.3920(11) 0.0853(7) 0.059(5) Uani 1 1 d . . . . .
C214 C 0.9530(6) 0.3896(10) 0.0881(7) 0.052(4) Uani 1 1 d . . . . .
F21 F 0.5897(7) 0.4869(8) -0.0514(8) 0.104(4) Uani 1 1 d . U . . .
F22 F 0.7410(6) 0.4836(7) -0.0566(7) 0.094(4) Uani 1 1 d . U . . .
F23 F 0.7460(8) 0.2798(9) 0.1022(9) 0.122(5) Uani 1 1 d . U . . .
F24 F 0.5968(8) 0.2764(10) 0.0972(11) 0.138(5) Uani 1 1 d . U . . .
F25 F 0.9915(4) 0.4021(7) 0.1513(4) 0.072(3) Uani 1 1 d . . . . .
F26 F 0.8400(4) 0.4082(7) 0.1550(4) 0.071(3) Uani 1 1 d . . . . .
F27 F 0.8287(4) 0.3614(7) -0.1069(5) 0.068(3) Uani 1 1 d . . . . .
F28 F 0.9788(4) 0.3514(6) -0.1072(5) 0.066(3) Uani 1 1 d . . . . .
Zn21 Zn -0.04702(7) 0.57165(8) 0.62643(6) 0.0322(3) Uani 1 1 d . . . . .
Zn22 Zn 0.07506(6) 0.68868(8) 0.63117(7) 0.0320(3) Uani 1 1 d . . . . .
Zn23 Zn 0.08315(6) 0.57713(8) 0.75555(6) 0.0294(3) Uani 1 1 d . . . . .
Zn24 Zn -0.05195(6) 0.67741(8) 0.75728(7) 0.0308(3) Uani 1 1 d . . . . .
O21M O -0.0695(5) 0.4626(6) 0.6012(5) 0.047(2) Uani 1 1 d . . . . .
H21M H -0.098638 0.436692 0.636999 0.056 Uiso 1 1 calc R U . . .
C21M C -0.0474(15) 0.4220(12) 0.5386(9) 0.095(7) Uani 1 1 d . . . . .
H21A H -0.044859 0.454504 0.494553 0.142 Uiso 1 1 calc R U . . .
H21B H -0.084315 0.382830 0.528359 0.142 Uiso 1 1 calc R U . . .
H21C H 0.002534 0.400238 0.548870 0.142 Uiso 1 1 calc R U . . .
O22M O 0.0884(7) 0.8029(5) 0.6165(6) 0.057(3) Uani 1 1 d . . . . .
H22M H 0.128970 0.820026 0.587020 0.068 Uiso 1 1 calc R U . . .
C22M C 0.0395(11) 0.8550(11) 0.6488(10) 0.077(5) Uani 1 1 d . . . . .
H22A H 0.002169 0.829555 0.679364 0.116 Uiso 1 1 calc R U . . .
H22B H 0.013433 0.882745 0.608479 0.116 Uiso 1 1 calc R U . . .
H22C H 0.069104 0.888885 0.680815 0.116 Uiso 1 1 calc R U . . .
O23M O 0.1145(5) 0.4694(5) 0.7723(5) 0.046(2) Uani 1 1 d . . . . .
H23M H 0.160476 0.461550 0.800046 0.055 Uiso 1 1 calc R U . . .
C23M C 0.0774(7) 0.4084(8) 0.7484(9) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.025229 0.421372 0.733685 0.076 Uiso 1 1 calc R U . . .
H23B H 0.076914 0.372111 0.789243 0.076 Uiso 1 1 calc R U . . .
H23C H 0.103015 0.387610 0.704776 0.076 Uiso 1 1 calc R U . . .
O24M O -0.0850(4) 0.7839(5) 0.7822(4) 0.0329(17) Uani 1 1 d . . . . .
O21S O 0.0692(4) 0.5741(5) 0.6386(4) 0.0299(16) Uani 1 1 d . . . . .
C21S C 0.1164(6) 0.5261(8) 0.5960(6) 0.035(3) Uani 1 1 d . . . . .
H21D H 0.087638 0.482167 0.581084 0.052 Uiso 1 1 calc R U . . .
H21E H 0.160505 0.511610 0.627184 0.052 Uiso 1 1 calc R U . . .
H21F H 0.133390 0.551741 0.550777 0.052 Uiso 1 1 calc R U . . .
O22S O -0.0428(4) 0.6884(5) 0.6411(4) 0.0319(18) Uani 1 1 d . . . . .
C22S C -0.0903(6) 0.7300(8) 0.5943(6) 0.036(3) Uani 1 1 d . . . . .
H22D H -0.141092 0.731275 0.615228 0.055 Uiso 1 1 calc R U . . .
H22E H -0.092742 0.707779 0.543833 0.055 Uiso 1 1 calc R U . . .
H22F H -0.070466 0.780180 0.590745 0.055 Uiso 1 1 calc R U . . .
O23S O -0.0343(4) 0.5652(5) 0.7427(4) 0.0292(17) Uani 1 1 d . . . . .
C23S C -0.0755(5) 0.5148(7) 0.7870(6) 0.033(3) Uani 1 1 d . . . . .
H23D H -0.125515 0.535437 0.797278 0.050 Uiso 1 1 calc R U . . .
H23E H -0.048024 0.505956 0.834817 0.050 Uiso 1 1 calc R U . . .
H23F H -0.081610 0.468344 0.759488 0.050 Uiso 1 1 calc R U . . .
O24S O 0.0643(4) 0.6880(5) 0.7490(4) 0.0314(18) Uani 1 1 d . . . . .
C24S C 0.1064(6) 0.7394(7) 0.7939(6) 0.035(3) Uani 1 1 d . . . . .
H24A H 0.106964 0.723474 0.846781 0.052 Uiso 1 1 calc R U . . .
H24B H 0.082716 0.788027 0.789703 0.052 Uiso 1 1 calc R U . . .
H24C H 0.158384 0.742012 0.776048 0.052 Uiso 1 1 calc R U . . .
O31 O -0.0342(5) 0.5913(5) 0.5104(4) 0.041(2) Uani 1 1 d . . . . .
O32 O 0.0604(4) 0.6756(6) 0.5144(4) 0.039(2) Uani 1 1 d . . . . .
O33 O 0.0679(4) 0.5872(5) -0.1238(4) 0.0305(15) Uani 1 1 d . U . . .
O34 O -0.0367(4) 0.6617(5) -0.1231(4) 0.0293(15) Uani 1 1 d . U . . .
C301 C 0.0126(7) 0.6318(8) 0.4804(6) 0.038(3) Uani 1 1 d . . . . .
C302 C 0.0141(8) 0.6327(8) 0.3963(7) 0.045(3) Uani 1 1 d . U . . .
C303 C -0.0127(10) 0.6913(10) 0.3511(7) 0.063(5) Uani 1 1 d . . . . .
C304 C -0.0132(11) 0.6868(10) 0.2765(9) 0.074(6) Uani 1 1 d . . . . .
C305 C 0.0156(7) 0.6298(8) 0.2347(6) 0.039(3) Uani 1 1 d . . . . .
C306 C 0.0376(10) 0.5712(9) 0.2748(8) 0.058(4) Uani 1 1 d . U . . .
C307 C 0.0356(10) 0.5760(10) 0.3570(8) 0.061(3) Uani 1 1 d . U . . .
C308 C 0.0146(6) 0.6238(7) -0.0936(5) 0.0296(15) Uani 1 1 d . U . . .
C309 C 0.0169(7) 0.6258(7) -0.0062(6) 0.036(3) Uani 1 1 d . . . . .
C310 C 0.0674(8) 0.6664(9) 0.0326(6) 0.046(3) Uani 1 1 d . . . . .
C311 C 0.0672(9) 0.6656(9) 0.1142(7) 0.053(4) Uani 1 1 d . . . . .
C312 C 0.0147(8) 0.6263(8) 0.1541(7) 0.043(3) Uani 1 1 d . . . . .
C313 C -0.0356(7) 0.5892(8) 0.1123(7) 0.042(3) Uani 1 1 d . . . . .
C314 C -0.0324(8) 0.5867(9) 0.0321(7) 0.050(4) Uani 1 1 d . . . . .
F31 F -0.0275(9) 0.7554(6) 0.3865(6) 0.099(4) Uani 1 1 d . . . . .
F32 F -0.0324(8) 0.7483(8) 0.2349(6) 0.101(4) Uani 1 1 d . U . . .
F33 F 0.0552(7) 0.5073(6) 0.2447(5) 0.084(3) Uani 1 1 d . . . . .
F34 F 0.0529(7) 0.5088(7) 0.3926(6) 0.087(3) Uani 1 1 d . U . . .
F35 F 0.1173(6) 0.7103(7) 0.0001(5) 0.080(3) Uani 1 1 d . U . . .
F36 F 0.1134(5) 0.7149(6) 0.1487(4) 0.064(2) Uani 1 1 d . . . . .
F37 F -0.0860(6) 0.5489(8) 0.1458(5) 0.088(4) Uani 1 1 d . . . . .
F38 F -0.0846(5) 0.5431(6) -0.0027(5) 0.070(3) Uani 1 1 d . U . . .
O41 O 0.1912(4) 0.6801(6) 0.6445(5) 0.0431(16) Uani 1 1 d . U . . .
O42 O 0.1984(4) 0.5979(6) 0.7433(5) 0.0414(16) Uani 1 1 d . U . . .
O43 O 0.8293(4) 0.6548(5) 0.7420(5) 0.039(2) Uani 1 1 d . . . . .
O44 O 0.8325(4) 0.5799(5) 0.6403(5) 0.0376(19) Uani 1 1 d . . . . .
C401 C 0.2237(5) 0.6409(9) 0.6929(7) 0.0423(15) Uani 1 1 d D U . . .
C402 C 0.3111(5) 0.6385(9) 0.6888(7) 0.0421(18) Uani 1 1 d D U . . .
C403 C 0.3517(7) 0.6239(9) 0.6257(8) 0.049(3) Uani 1 1 d . . . . .
C404 C 0.4256(6) 0.6221(8) 0.6235(8) 0.041(3) Uani 1 1 d . . . . .
C405 C 0.4696(6) 0.6326(8) 0.6915(9) 0.045(3) Uani 1 1 d . . . . .
C406 C 0.4334(7) 0.6448(10) 0.7543(8) 0.052(4) Uani 1 1 d . . . . .
C407 C 0.3562(7) 0.6504(9) 0.7576(8) 0.052(4) Uani 1 1 d . . . . .
C408 C 0.7995(6) 0.6186(7) 0.6932(7) 0.034(3) Uani 1 1 d . . . . .
C409 C 0.7150(6) 0.6192(7) 0.6875(7) 0.037(3) Uani 1 1 d . . . . .
C410 C 0.6722(6) 0.5777(10) 0.7366(8) 0.050(4) Uani 1 1 d . . . . .
C411 C 0.5930(6) 0.5792(9) 0.7328(8) 0.046(3) Uani 1 1 d . . . . .
C412 C 0.5566(7) 0.6279(9) 0.6916(9) 0.047(3) Uani 1 1 d . . . . .
C413 C 0.5989(6) 0.6681(7) 0.6396(8) 0.042(3) Uani 1 1 d . . . . .
C414 C 0.6756(6) 0.6648(8) 0.6375(7) 0.042(3) Uani 1 1 d . . . . .
F41 F 0.3089(4) 0.6108(5) 0.5603(5) 0.055(2) Uani 1 1 d . . . . .
F42 F 0.4592(4) 0.6033(5) 0.5588(5) 0.054(2) Uani 1 1 d . . . . .
F43 F 0.4750(4) 0.6601(7) 0.8159(6) 0.081(3) Uani 1 1 d . . . . .
F44 F 0.3226(5) 0.6677(7) 0.8211(6) 0.078(3) Uani 1 1 d . U . . .
F45 F 0.7084(4) 0.5306(6) 0.7835(5) 0.065(3) Uani 1 1 d . . . . .
F46 F 0.5554(4) 0.5363(7) 0.7815(5) 0.075(3) Uani 1 1 d . . . . .
F47 F 0.5616(4) 0.7133(5) 0.5877(6) 0.064(3) Uani 1 1 d . . . . .
F48 F 0.7123(3) 0.7058(5) 0.5884(5) 0.054(2) 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'
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
Zn14 Zn11 Zn12 64.67(5) . .
O11M Zn11 Zn12 136.5(3) . .
O11M Zn11 Zn14 144.0(3) . .
O11M Zn11 O11S 172.2(4) . .
O11M Zn11 O14S 101.2(4) . .
O11M Zn11 O11 84.3(4) . .
O11M Zn11 O24 91.1(4) . 1_455
O11S Zn11 Zn12 43.3(2) . .
O11S Zn11 Zn14 43.5(2) . .
O11S Zn11 O11 88.1(3) . .
O11S Zn11 O24 88.5(3) . 1_455
O12S Zn11 Zn12 43.8(3) . .
O12S Zn11 Zn14 88.0(2) . .
O12S Zn11 O11M 95.8(4) . .
O12S Zn11 O11S 86.1(3) . .
O12S Zn11 O14S 79.4(3) . .
O12S Zn11 O11 90.8(3) . .
O12S Zn11 O24 167.6(3) . 1_455
O14S Zn11 Zn12 87.8(2) . .
O14S Zn11 Zn14 44.3(2) . .
O14S Zn11 O11S 86.6(3) . .
O14S Zn11 O11 169.1(3) . .
O14S Zn11 O24 89.2(3) . 1_455
O11 Zn11 Zn12 81.8(2) . .
O11 Zn11 Zn14 131.6(3) . .
O11 Zn11 O24 100.2(3) . 1_455
O24 Zn11 Zn12 131.9(3) 1_455 .
O24 Zn11 Zn14 80.4(2) 1_455 .
Zn11 Zn12 Zn13 63.87(5) . .
O12M Zn12 Zn11 143.2(3) . .
O12M Zn12 Zn13 142.0(3) . .
O12M Zn12 O11S 102.6(4) . .
O12M Zn12 O12S 169.9(4) . .
O12M Zn12 O13S 101.4(4) . .
O12M Zn12 O12 88.4(4) . .
O12M Zn12 O21 85.5(4) . .
O11S Zn12 Zn11 43.5(3) . .
O11S Zn12 Zn13 86.9(2) . .
O11S Zn12 O12S 85.3(3) . .
O11S Zn12 O13S 78.7(3) . .
O11S Zn12 O12 88.1(3) . .
O11S Zn12 O21 166.0(3) . .
O12S Zn12 Zn11 42.79(19) . .
O12S Zn12 Zn13 43.6(2) . .
O12S Zn12 O13S 86.2(3) . .
O12S Zn12 O12 85.6(4) . .
O12S Zn12 O21 88.0(4) . .
O13S Zn12 Zn11 87.1(2) . .
O13S Zn12 Zn13 43.8(2) . .
O13S Zn12 O12 165.0(3) . .
O13S Zn12 O21 88.6(3) . .
O12 Zn12 Zn11 78.3(3) . .
O12 Zn12 Zn13 129.1(3) . .
O21 Zn12 Zn11 130.8(3) . .
O21 Zn12 Zn13 79.9(3) . .
O21 Zn12 O12 103.6(3) . .
Zn12 Zn13 Zn14 64.09(4) . .
O13M Zn13 Zn12 143.6(3) . .
O13M Zn13 Zn14 140.0(3) . .
O13M Zn13 O12S 102.6(4) . .
O13M Zn13 O13S 170.0(4) . .
O13M Zn13 O14S 99.6(4) . .
O13M Zn13 O14 85.5(4) . 1_554
O13M Zn13 O22 88.8(4) . .
O12S Zn13 Zn12 43.5(3) . .
O12S Zn13 Zn14 86.4(2) . .
O12S Zn13 O13S 86.4(3) . .
O12S Zn13 O14 166.6(3) . 1_554
O13S Zn13 Zn12 44.04(19) . .
O13S Zn13 Zn14 43.7(2) . .
O13S Zn13 O14 86.5(4) . 1_554
O14S Zn13 Zn12 87.1(2) . .
O14S Zn13 Zn14 43.6(2) . .
O14S Zn13 O12S 78.1(3) . .
O14S Zn13 O13S 86.4(3) . .
O14S Zn13 O14 90.2(3) . 1_554
O14S Zn13 O22 167.5(3) . .
O14 Zn13 Zn12 130.5(3) 1_554 .
O14 Zn13 Zn14 80.6(2) 1_554 .
O22 Zn13 Zn12 80.7(3) . .
O22 Zn13 Zn14 130.4(3) . .
O22 Zn13 O12S 91.1(3) . .
O22 Zn13 O13S 86.7(3) . .
O22 Zn13 O14 99.8(3) . 1_554
Zn11 Zn14 Zn13 64.06(4) . .
O14M Zn14 Zn11 139.5(3) . .
O14M Zn14 Zn13 143.6(3) . .
O14M Zn14 O11S 98.9(4) . .
O14M Zn14 O13S 101.8(4) . .
O14M Zn14 O14S 171.4(3) . .
O14M Zn14 O13 89.8(4) . 1_554
O14M Zn14 O23 85.6(4) . 1_455
O11S Zn14 Zn11 43.9(3) . .
O11S Zn14 Zn13 86.9(2) . .
O11S Zn14 O13S 79.1(3) . .
O11S Zn14 O14S 86.1(3) . .
O11S Zn14 O13 165.6(3) . 1_554
O11S Zn14 O23 90.0(3) . 1_455
O13S Zn14 Zn11 87.8(2) . .
O13S Zn14 Zn13 43.7(3) . .
O13S Zn14 O13 87.9(3) . 1_554
O13S Zn14 O23 167.6(3) . 1_455
O14S Zn14 Zn11 43.4(2) . .
O14S Zn14 Zn13 43.2(2) . .
O14S Zn14 O13S 86.0(3) . .
O14S Zn14 O13 86.8(3) . 1_554
O14S Zn14 O23 87.4(3) . 1_455
O13 Zn14 Zn11 130.1(3) 1_554 .
O13 Zn14 Zn13 79.3(2) 1_554 .
O23 Zn14 Zn11 80.2(2) 1_455 .
O23 Zn14 Zn13 130.6(3) 1_455 .
O23 Zn14 O13 102.2(3) 1_455 1_554
Zn11 O11M H11M 113.4 . .
C11M O11M Zn11 133.2(9) . .
C11M O11M H11M 113.4 . .
O11M C11M H11A 109.5 . .
O11M C11M H11B 109.5 . .
O11M C11M H11C 109.5 . .
H11A C11M H11B 109.5 . .
H11A C11M H11C 109.5 . .
H11B C11M H11C 109.5 . .
Zn12 O12M H12M 124.9 . .
C12M O12M Zn12 110.2(12) . .
C12M O12M H12M 124.9 . .
O12M C12M H12A 109.5 . .
O12M C12M H12B 109.5 . .
O12M C12M H12C 109.5 . .
H12A C12M H12B 109.5 . .
H12A C12M H12C 109.5 . .
H12B C12M H12C 109.5 . .
Zn13 O13M H13M 117.6 . .
C13M O13M Zn13 124.8(13) . .
C13M O13M H13M 117.6 . .
O13M C13M H13A 109.5 . .
O13M C13M H13B 109.5 . .
O13M C13M H13C 109.5 . .
H13A C13M H13B 109.5 . .
H13A C13M H13C 109.5 . .
H13B C13M H13C 109.5 . .
Zn14 O14M H14M 117.9 . .
C14M O14M Zn14 124.3(11) . .
C14M O14M H14M 117.9 . .
C15M O14M Zn14 133(2) . .
O14M C14M H14A 109.5 . .
O14M C14M H14B 109.5 . .
O14M C14M H14C 109.5 . .
H14A C14M H14B 109.5 . .
H14A C14M H14C 109.5 . .
H14B C14M H14C 109.5 . .
O14M C15M H15A 109.5 . .
O14M C15M H15B 109.5 . .
O14M C15M H15C 109.5 . .
H15A C15M H15B 109.5 . .
H15A C15M H15C 109.5 . .
H15B C15M H15C 109.5 . .
Zn12 O11S Zn11 93.1(3) . .
Zn14 O11S Zn11 92.6(4) . .
Zn14 O11S Zn12 102.1(3) . .
C11S O11S Zn11 119.3(9) . .
C11S O11S Zn12 123.1(8) . .
C11S O11S Zn14 119.8(8) . .
O11S C11S H11D 109.5 . .
O11S C11S H11E 109.5 . .
O11S C11S H11F 109.5 . .
H11D C11S H11E 109.5 . .
H11D C11S H11F 109.5 . .
H11E C11S H11F 109.5 . .
Zn11 O12S Zn12 93.4(3) . .
Zn11 O12S Zn13 101.0(3) . .
Zn12 O12S Zn13 92.9(3) . .
C12S O12S Zn11 119.2(7) . .
C12S O12S Zn12 121.3(8) . .
C12S O12S Zn13 122.5(8) . .
O12S C12S H12D 109.5 . .
O12S C12S H12E 109.5 . .
O12S C12S H12F 109.5 . .
H12D C12S H12E 109.5 . .
H12D C12S H12F 109.5 . .
H12E C12S H12F 109.5 . .
Zn13 O13S Zn12 92.2(3) . .
Zn14 O13S Zn12 99.8(3) . .
Zn14 O13S Zn13 92.6(3) . .
C13S O13S Zn12 123.7(7) . .
C13S O13S Zn13 118.5(8) . .
C13S O13S Zn14 122.4(7) . .
O13S C13S H13D 109.5 . .
O13S C13S H13E 109.5 . .
O13S C13S H13F 109.5 . .
H13D C13S H13E 109.5 . .
H13D C13S H13F 109.5 . .
H13E C13S H13F 109.5 . .
Zn11 O14S Zn13 101.2(3) . .
Zn11 O14S Zn14 92.3(3) . .
Zn13 O14S Zn14 93.2(3) . .
C14S O14S Zn11 121.6(7) . .
C14S O14S Zn13 123.9(7) . .
C14S O14S Zn14 117.2(8) . .
O14S C14S H14D 109.5 . .
O14S C14S H14E 109.5 . .
O14S C14S H14F 109.5 . .
H14D C14S H14E 109.5 . .
H14D C14S H14F 109.5 . .
H14E C14S H14F 109.5 . .
C101 O11 Zn11 122.3(7) . .
C101 O12 Zn12 126.2(7) . .
C108 O13 Zn14 126.6(7) . 1_556
C108 O14 Zn13 125.4(7) . 1_556
O11 C101 C102 116.0(10) . .
O12 C101 O11 130.8(9) . .
O12 C101 C102 113.0(10) . .
C103 C102 C101 120.8(10) . .
C103 C102 C107 119.4(9) . .
C107 C102 C101 119.6(10) . .
C104 C103 C102 119.9(10) . .
F11 C103 C102 122.3(10) . .
F11 C103 C104 117.8(10) . .
C103 C104 C105 122.8(10) . .
F12 C104 C103 120.3(10) . .
F12 C104 C105 116.1(9) . .
C106 C105 C104 114.4(10) . .
C106 C105 C112 123.4(11) . .
C112 C105 C104 121.9(11) . .
C107 C106 C105 120.4(10) . .
F13 C106 C105 118.2(10) . .
F13 C106 C107 121.4(11) . .
C102 C107 C106 122.8(10) . .
F14 C107 C102 121.6(10) . .
F14 C107 C106 115.6(9) . .
O13 C108 C109 115.1(10) . .
O14 C108 O13 127.7(10) . .
O14 C108 C109 117.0(10) . .
C110 C109 C108 119.2(11) . .
C114 C109 C108 124.3(11) . .
C114 C109 C110 116.5(10) . .
C111 C110 C109 121.8(12) . .
F15 C110 C109 118.6(11) . .
F15 C110 C111 119.5(11) . .
C112 C111 C110 120.1(12) . .
F16 C111 C110 119.6(11) . .
F16 C111 C112 120.3(10) . .
C111 C112 C105 122.3(11) . .
C111 C112 C113 119.2(11) . .
C113 C112 C105 118.6(11) . .
C112 C113 C114 119.6(12) . .
F17 C113 C112 122.5(11) . .
F17 C113 C114 117.5(11) . .
C109 C114 C113 122.3(11) . .
C109 C114 F18 118.8(10) . .
F18 C114 C113 118.0(11) . .
C201 O21 Zn12 125.9(9) . .
C201 O22 Zn13 123.8(7) . .
C208 O23 Zn14 126.7(7) . 1_655
C208 O24 Zn11 125.7(8) . 1_655
O21 C201 O22 129.5(11) . .
O21 C201 C202 120.4(13) . .
O22 C201 C202 110.0(12) . .
C203 C202 C201 120.2(12) . .
C207 C202 C201 122.9(14) . .
C207 C202 C203 115.7(14) . .
C204 C203 C202 120.7(14) . .
C204 C203 F21 115.4(16) . .
F21 C203 C202 122.2(13) . .
C203 C204 C205 122.1(15) . .
C203 C204 F22 121.0(15) . .
C205 C204 F22 116.0(12) . .
C204 C205 C212 123.1(13) . .
C206 C205 C204 117.3(13) . .
C206 C205 C212 119.5(14) . .
C205 C206 C207 121.1(16) . .
C205 C206 F23 125.3(17) . .
F23 C206 C207 112.8(16) . .
C202 C207 C206 119.0(17) . .
F24 C207 C202 119.9(15) . .
F24 C207 C206 118.2(17) . .
O23 C208 C209 114.5(10) . .
O24 C208 O23 126.5(11) . .
O24 C208 C209 119.0(11) . .
C210 C209 C208 125.3(11) . .
C210 C209 C214 115.7(11) . .
C214 C209 C208 118.9(11) . .
C209 C210 C211 126.1(12) . .
C209 C210 F28 117.9(11) . .
F28 C210 C211 116.0(11) . .
C210 C211 C212 121.0(12) . .
F27 C211 C210 122.1(12) . .
F27 C211 C212 116.8(10) . .
C211 C212 C205 123.8(13) . .
C213 C212 C205 122.9(12) . .
C213 C212 C211 113.3(10) . .
C212 C213 C214 126.5(12) . .
C212 C213 F26 119.3(11) . .
F26 C213 C214 114.1(11) . .
C213 C214 C209 117.3(12) . .
F25 C214 C209 121.2(10) . .
F25 C214 C213 121.4(11) . .
Zn24 Zn21 Zn22 64.17(4) . .
O21M Zn21 Zn22 144.3(3) . .
O21M Zn21 Zn24 140.2(3) . .
O21M Zn21 O22S 169.4(3) . .
O21M Zn21 O31 88.7(4) . .
O21M Zn21 O44 84.6(4) . 1_455
O21S Zn21 Zn22 43.5(3) . .
O21S Zn21 Zn24 87.3(2) . .
O21S Zn21 O21M 103.2(4) . .
O21S Zn21 O22S 86.2(3) . .
O21S Zn21 O23S 79.2(3) . .
O21S Zn21 O31 88.2(3) . .
O21S Zn21 O44 166.4(3) . 1_455
O22S Zn21 Zn22 43.73(19) . .
O22S Zn21 Zn24 43.57(19) . .
O22S Zn21 O44 87.1(3) . 1_455
O23S Zn21 Zn22 87.2(2) . .
O23S Zn21 Zn24 43.6(3) . .
O23S Zn21 O21M 100.1(4) . .
O23S Zn21 O22S 86.2(3) . .
O23S Zn21 O31 166.0(3) . .
O23S Zn21 O44 88.6(3) . 1_455
O31 Zn21 Zn22 79.3(3) . .
O31 Zn21 Zn24 130.4(3) . .
O31 Zn21 O22S 86.9(3) . .
O31 Zn21 O44 103.2(3) . 1_455
O44 Zn21 Zn22 130.8(3) 1_455 .
O44 Zn21 Zn24 79.7(2) 1_455 .
Zn23 Zn22 Zn21 64.31(4) . .
O22M Zn22 Zn21 140.4(3) . .
O22M Zn22 Zn23 139.0(3) . .
O21S Zn22 Zn21 42.7(2) . .
O21S Zn22 Zn23 44.00(19) . .
O21S Zn22 O22M 174.9(4) . .
O21S Zn22 O22S 86.6(3) . .
O21S Zn22 O24S 85.7(3) . .
O21S Zn22 O32 86.7(3) . .
O22S Zn22 Zn21 44.9(3) . .
O22S Zn22 Zn23 88.1(2) . .
O22S Zn22 O22M 97.3(4) . .
O22S Zn22 O24S 78.6(3) . .
O24S Zn22 Zn21 86.7(2) . .
O24S Zn22 Zn23 43.0(3) . .
O24S Zn22 O22M 98.1(4) . .
O32 Zn22 Zn21 79.7(3) . .
O32 Zn22 Zn23 130.7(3) . .
O32 Zn22 O22M 90.1(4) . .
O32 Zn22 O22S 89.0(3) . .
O32 Zn22 O24S 165.9(3) . .
O41 Zn22 Zn21 130.9(3) . .
O41 Zn22 Zn23 80.5(3) . .
O41 Zn22 O22M 88.5(4) . .
O41 Zn22 O21S 88.2(4) . .
O41 Zn22 O22S 167.8(3) . .
O41 Zn22 O24S 90.0(3) . .
O41 Zn22 O32 101.8(3) . .
Zn22 Zn23 Zn24 64.69(4) . .
O23M Zn23 Zn22 139.4(3) . .
O23M Zn23 Zn24 142.0(3) . .
O23M Zn23 O21S 98.3(4) . .
O23M Zn23 O23S 100.4(4) . .
O23M Zn23 O33 88.7(4) . 1_556
O23M Zn23 O42 85.8(4) . .
O21S Zn23 Zn22 44.2(3) . .
O21S Zn23 Zn24 87.2(2) . .
O21S Zn23 O23S 78.2(3) . .
O21S Zn23 O33 165.7(3) . 1_556
O21S Zn23 O42 89.7(3) . .
O23S Zn23 Zn22 87.7(2) . .
O23S Zn23 Zn24 43.8(3) . .
O23S Zn23 O33 88.3(3) . 1_556
O24S Zn23 Zn22 44.5(2) . .
O24S Zn23 Zn24 43.48(19) . .
O24S Zn23 O23M 172.0(3) . .
O24S Zn23 O21S 87.4(3) . .
O24S Zn23 O23S 86.3(3) . .
O24S Zn23 O33 87.1(3) . 1_556
O24S Zn23 O42 88.5(3) . .
O33 Zn23 Zn22 131.5(2) 1_556 .
O33 Zn23 Zn24 79.7(2) 1_556 .
O42 Zn23 Zn22 80.3(3) . .
O42 Zn23 Zn24 132.0(3) . .
O42 Zn23 O23S 167.0(3) . .
O42 Zn23 O33 103.4(3) . 1_556
Zn23 Zn24 Zn21 64.39(4) . .
O24M Zn24 Zn21 140.6(2) . .
O24M Zn24 Zn23 142.8(2) . .
O24M Zn24 O22S 98.6(3) . .
O24M Zn24 O23S 170.4(3) . .
O24M Zn24 O34 86.8(3) . 1_556
O24M Zn24 O43 85.8(3) . 1_455
O22S Zn24 Zn21 45.2(3) . .
O22S Zn24 Zn23 88.2(2) . .
O22S Zn24 O23S 87.5(3) . .
O22S Zn24 O34 168.1(3) . 1_556
O22S Zn24 O43 89.5(3) . 1_455
O23S Zn24 Zn21 43.28(19) . .
O23S Zn24 Zn23 44.16(19) . .
O23S Zn24 O34 88.6(3) . 1_556
O23S Zn24 O43 86.9(3) . 1_455
O24S Zn24 Zn21 87.6(2) . .
O24S Zn24 Zn23 42.8(3) . .
O24S Zn24 O24M 102.3(3) . .
O24S Zn24 O22S 79.7(3) . .
O24S Zn24 O23S 86.0(3) . .
O24S Zn24 O34 88.9(3) . 1_556
O24S Zn24 O43 167.3(3) . 1_455
O34 Zn24 Zn21 131.9(2) 1_556 .
O34 Zn24 Zn23 81.2(2) 1_556 .
O43 Zn24 Zn21 80.0(3) 1_455 .
O43 Zn24 Zn23 131.0(3) 1_455 .
O43 Zn24 O34 101.5(3) 1_455 1_556
Zn21 O21M H21M 115.8 . .
C21M O21M Zn21 128.4(11) . .
C21M O21M H21M 115.8 . .
O21M C21M H21A 109.5 . .
O21M C21M H21B 109.5 . .
O21M C21M H21C 109.5 . .
H21A C21M H21B 109.5 . .
H21A C21M H21C 109.5 . .
H21B C21M H21C 109.5 . .
Zn22 O22M H22M 118.6 . .
C22M O22M Zn22 122.7(11) . .
C22M O22M H22M 118.6 . .
O22M C22M H22A 109.5 . .
O22M C22M H22B 109.5 . .
O22M C22M H22C 109.5 . .
H22A C22M H22B 109.5 . .
H22A C22M H22C 109.5 . .
H22B C22M H22C 109.5 . .
Zn23 O23M H23M 116.2 . .
C23M O23M Zn23 127.5(8) . .
C23M O23M H23M 116.2 . .
O23M C23M H23A 109.5 . .
O23M C23M H23B 109.5 . .
O23M C23M H23C 109.5 . .
H23A C23M H23B 109.5 . .
H23A C23M H23C 109.5 . .
H23B C23M H23C 109.5 . .
Zn21 O21S Zn22 93.8(3) . .
Zn21 O21S Zn23 101.5(3) . .
Zn23 O21S Zn22 91.8(3) . .
C21S O21S Zn21 121.6(7) . .
C21S O21S Zn22 122.9(7) . .
C21S O21S Zn23 118.8(6) . .
O21S C21S H21D 109.5 . .
O21S C21S H21E 109.5 . .
O21S C21S H21F 109.5 . .
H21D C21S H21E 109.5 . .
H21D C21S H21F 109.5 . .
H21E C21S H21F 109.5 . .
Zn22 O22S Zn21 91.4(3) . .
Zn24 O22S Zn21 91.2(3) . .
Zn24 O22S Zn22 100.6(3) . .
C22S O22S Zn21 116.7(8) . .
C22S O22S Zn22 122.4(7) . .
C22S O22S Zn24 125.7(7) . .
O22S C22S H22D 109.5 . .
O22S C22S H22E 109.5 . .
O22S C22S H22F 109.5 . .
H22D C22S H22E 109.5 . .
H22D C22S H22F 109.5 . .
H22E C22S H22F 109.5 . .
Zn21 O23S Zn23 100.7(3) . .
Zn21 O23S Zn24 93.1(3) . .
Zn24 O23S Zn23 92.0(3) . .
C23S O23S Zn21 122.8(7) . .
C23S O23S Zn23 121.9(6) . .
C23S O23S Zn24 118.9(7) . .
O23S C23S H23D 109.5 . .
O23S C23S H23E 109.5 . .
O23S C23S H23F 109.5 . .
H23D C23S H23E 109.5 . .
H23D C23S H23F 109.5 . .
H23E C23S H23F 109.5 . .
Zn23 O24S Zn22 92.5(3) . .
Zn23 O24S Zn24 93.7(4) . .
Zn24 O24S Zn22 100.6(3) . .
C24S O24S Zn22 119.5(7) . .
C24S O24S Zn23 122.1(7) . .
C24S O24S Zn24 121.8(6) . .
O24S C24S H24A 109.5 . .
O24S C24S H24B 109.5 . .
O24S C24S H24C 109.5 . .
H24A C24S H24B 109.5 . .
H24A C24S H24C 109.5 . .
H24B C24S H24C 109.5 . .
C301 O31 Zn21 127.6(8) . .
C301 O32 Zn22 126.4(7) . .
C308 O33 Zn23 124.4(6) . 1_554
C308 O34 Zn24 124.1(7) . 1_554
O31 C301 O32 126.8(10) . .
O31 C301 C302 117.7(12) . .
O32 C301 C302 115.5(12) . .
C303 C302 C301 124.2(12) . .
C307 C302 C301 122.5(12) . .
C307 C302 C303 113.2(12) . .
C304 C303 C302 120.9(13) . .
C304 C303 F31 121.3(14) . .
F31 C303 C302 117.1(12) . .
C303 C304 C305 126.1(13) . .
C303 C304 F32 118.6(14) . .
F32 C304 C305 114.4(13) . .
C304 C305 C312 125.1(12) . .
C306 C305 C304 115.0(11) . .
C306 C305 C312 119.5(12) . .
C305 C306 C307 118.0(14) . .
F33 C306 C305 123.9(12) . .
F33 C306 C307 117.8(13) . .
C302 C307 C306 126.3(14) . .
C302 C307 F34 120.7(12) . .
F34 C307 C306 112.7(14) . .
O33 C308 C309 115.3(9) . .
O34 C308 O33 130.5(9) . .
O34 C308 C309 114.0(9) . .
C310 C309 C308 122.0(11) . .
C314 C309 C308 119.9(11) . .
C314 C309 C310 118.2(11) . .
C309 C310 C311 119.5(12) . .
F35 C310 C309 123.4(11) . .
F35 C310 C311 117.1(12) . .
C312 C311 C310 122.4(12) . .
F36 C311 C310 115.5(12) . .
F36 C311 C312 121.3(11) . .
C311 C312 C305 119.9(13) . .
C313 C312 C305 124.8(13) . .
C313 C312 C311 115.3(11) . .
C312 C313 C314 122.0(12) . .
F37 C313 C312 119.1(11) . .
F37 C313 C314 118.6(12) . .
C309 C314 C313 122.5(12) . .
C309 C314 F38 122.0(12) . .
F38 C314 C313 115.5(11) . .
C401 O41 Zn22 124.2(7) . .
C401 O42 Zn23 122.9(7) . .
C408 O43 Zn24 127.5(8) . 1_655
C408 O44 Zn21 125.0(7) . 1_655
O41 C401 O42 132.0(9) . .
O41 C401 C402 115.3(11) . .
O42 C401 C402 112.5(11) . .
C403 C402 C401 126.0(11) . .
C403 C402 C407 115.0(10) . .
C407 C402 C401 118.9(11) . .
C402 C403 F41 115.3(10) . .
C404 C403 C402 124.9(13) . .
C404 C403 F41 119.7(13) . .
C403 C404 C405 119.7(13) . .
C403 C404 F42 119.4(12) . .
F42 C404 C405 120.5(10) . .
C404 C405 C412 121.1(13) . .
C406 C405 C404 117.9(10) . .
C406 C405 C412 121.0(13) . .
C405 C406 C407 123.6(13) . .
C405 C406 F43 117.3(11) . .
F43 C406 C407 118.7(13) . .
C406 C407 C402 118.6(12) . .
F44 C407 C402 119.9(11) . .
F44 C407 C406 121.4(12) . .
O43 C408 O44 127.5(9) . .
O43 C408 C409 117.9(11) . .
O44 C408 C409 114.5(10) . .
C410 C409 C408 120.8(11) . .
C414 C409 C408 122.2(11) . .
C414 C409 C410 116.8(11) . .
C409 C410 C411 121.2(13) . .
F45 C410 C409 118.3(10) . .
F45 C410 C411 120.2(12) . .
C412 C411 C410 121.2(13) . .
C412 C411 F46 120.3(11) . .
F46 C411 C410 117.8(12) . .
C411 C412 C405 121.2(13) . .
C411 C412 C413 117.1(11) . .
C413 C412 C405 121.2(13) . .
C414 C413 C412 122.8(12) . .
C414 C413 F47 117.9(11) . .
F47 C413 C412 119.3(10) . .
C413 C414 C409 119.7(12) . .
F48 C414 C409 120.6(10) . .
F48 C414 C413 119.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn11 Zn12 3.0069(19) . ?
Zn11 Zn14 2.9883(19) . ?
Zn11 O11M 2.053(10) . yes
Zn11 O11S 2.074(10) . yes
Zn11 O12S 2.046(7) . yes
Zn11 O14S 2.055(7) . yes
Zn11 O11 2.122(8) . yes
Zn11 O24 2.155(7) 1_455 yes
Zn12 Zn13 3.0212(19) . ?
Zn12 O12M 2.065(12) . yes
Zn12 O11S 2.066(7) . yes
Zn12 O12S 2.084(10) . yes
Zn12 O13S 2.102(7) . yes
Zn12 O12 2.145(8) . yes
Zn12 O21 2.123(8) . yes
Zn13 Zn14 3.0229(19) . ?
Zn13 O13M 2.067(11) . yes
Zn13 O12S 2.085(7) . yes
Zn13 O13S 2.092(9) . yes
Zn13 O14S 2.072(8) . yes
Zn13 O14 2.145(8) 1_554 yes
Zn13 O22 2.078(8) . yes
Zn14 O14M 2.028(10) . yes
Zn14 O11S 2.059(8) . yes
Zn14 O13S 2.091(7) . yes
Zn14 O14S 2.088(9) . yes
Zn14 O13 2.146(7) 1_554 yes
Zn14 O23 2.134(8) 1_455 yes
O11M H11M 0.9500 . ?
O11M C11M 1.36(2) . ?
C11M H11A 0.9800 . ?
C11M H11B 0.9800 . ?
C11M H11C 0.9800 . ?
O12M H12M 0.9500 . ?
O12M C12M 1.64(3) . ?
C12M H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
O13M H13M 0.9500 . ?
O13M C13M 1.47(2) . ?
C13M H13A 0.9800 . ?
C13M H13B 0.9800 . ?
C13M H13C 0.9800 . ?
O14M H14M 0.9500 . ?
O14M C14M 1.45(2) . ?
O14M C15M 1.36(5) . ?
C14M H14A 0.9800 . ?
C14M H14B 0.9800 . ?
C14M H14C 0.9800 . ?
C15M H15A 0.9800 . ?
C15M H15B 0.9800 . ?
C15M H15C 0.9800 . ?
O11S C11S 1.429(15) . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C11S H11F 0.9800 . ?
O12S C12S 1.468(15) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
O13S C13S 1.434(15) . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C13S H13F 0.9800 . ?
O14S C14S 1.462(15) . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
O11 C101 1.257(15) . ?
O12 C101 1.243(15) . ?
O13 C108 1.284(15) . ?
O14 C108 1.255(15) . ?
C101 C102 1.553(10) . ?
C102 C103 1.373(15) . ?
C102 C107 1.376(15) . ?
C103 C104 1.370(14) . ?
C103 F11 1.327(12) . ?
C104 C105 1.459(16) . ?
C104 F12 1.363(13) . ?
C105 C106 1.428(17) . ?
C105 C112 1.455(16) . ?
C106 C107 1.377(16) . ?
C106 F13 1.297(13) . ?
C107 F14 1.354(12) . ?
C108 C109 1.499(13) . ?
C109 C110 1.421(18) . ?
C109 C114 1.337(18) . ?
C110 C111 1.379(17) . ?
C110 F15 1.344(15) . ?
C111 C112 1.369(18) . ?
C111 F16 1.351(15) . ?
C112 C113 1.377(18) . ?
C113 C114 1.414(16) . ?
C113 F17 1.344(15) . ?
C114 F18 1.359(14) . ?
O21 C201 1.201(18) . ?
O22 C201 1.358(18) . ?
O23 C208 1.273(15) . ?
O24 C208 1.267(14) . ?
C201 C202 1.517(17) . ?
C202 C203 1.39(2) . ?
C202 C207 1.30(2) . ?
C203 C204 1.356(19) . ?
C203 F21 1.372(19) . ?
C204 C205 1.38(2) . ?
C204 F22 1.387(19) . ?
C205 C206 1.26(2) . ?
C205 C212 1.453(16) . ?
C206 C207 1.50(2) . ?
C206 F23 1.34(2) . ?
C207 F24 1.28(2) . ?
C208 C209 1.481(17) . ?
C209 C210 1.318(18) . ?
C209 C214 1.427(18) . ?
C210 C211 1.354(16) . ?
C210 F28 1.347(14) . ?
C211 C212 1.424(17) . ?
C211 F27 1.339(16) . ?
C212 C213 1.331(19) . ?
C213 C214 1.415(17) . ?
C213 F26 1.408(14) . ?
C214 F25 1.314(16) . ?
Zn21 Zn22 3.0293(19) . ?
Zn21 Zn24 3.0130(18) . ?
Zn21 O21M 2.069(10) . yes
Zn21 O21S 2.060(7) . yes
Zn21 O22S 2.139(10) . yes
Zn21 O23S 2.069(7) . yes
Zn21 O31 2.103(8) . yes
Zn21 O44 2.153(7) 1_455 yes
Zn22 Zn23 2.9943(18) . ?
Zn22 O22M 2.106(10) . yes
Zn22 O21S 2.089(9) . yes
Zn22 O22S 2.095(7) . yes
Zn22 O24S 2.099(7) . yes
Zn22 O32 2.091(8) . yes
Zn22 O41 2.066(7) . yes
Zn23 Zn24 3.0041(17) . ?
Zn23 O23M 2.055(10) . yes
Zn23 O21S 2.081(7) . yes
Zn23 O23S 2.094(7) . yes
Zn23 O24S 2.045(10) . yes
Zn23 O33 2.168(7) 1_556 yes
Zn23 O42 2.088(7) . yes
Zn24 O24M 2.072(8) . yes
Zn24 O22S 2.077(7) . yes
Zn24 O23S 2.080(9) . yes
Zn24 O24S 2.071(7) . yes
Zn24 O34 2.149(6) 1_556 yes
Zn24 O43 2.148(7) 1_455 yes
O21M H21M 0.9500 . ?
O21M C21M 1.395(19) . ?
C21M H21A 0.9800 . ?
C21M H21B 0.9800 . ?
C21M H21C 0.9800 . ?
O22M H22M 0.9500 . ?
O22M C22M 1.411(19) . ?
C22M H22A 0.9800 . ?
C22M H22B 0.9800 . ?
C22M H22C 0.9800 . ?
O23M H23M 0.9500 . ?
O23M C23M 1.351(17) . ?
C23M H23A 0.9800 . ?
C23M H23B 0.9800 . ?
C23M H23C 0.9800 . ?
O21S C21S 1.433(14) . ?
C21S H21D 0.9800 . ?
C21S H21E 0.9800 . ?
C21S H21F 0.9800 . ?
O22S C22S 1.388(13) . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S H22F 0.9800 . ?
O23S C23S 1.418(13) . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
C23S H23F 0.9800 . ?
O24S C24S 1.425(14) . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
O31 C301 1.236(16) . ?
O32 C301 1.298(16) . ?
O33 C308 1.279(13) . ?
O34 C308 1.243(13) . ?
C301 C302 1.490(16) . ?
C302 C303 1.41(2) . ?
C302 C307 1.31(2) . ?
C303 C304 1.32(2) . ?
C303 F31 1.352(18) . ?
C304 C305 1.38(2) . ?
C304 F32 1.377(19) . ?
C305 C306 1.33(2) . ?
C305 C312 1.428(16) . ?
C306 C307 1.459(18) . ?
C306 F33 1.318(18) . ?
C307 F34 1.405(19) . ?
C308 C309 1.547(13) . ?
C309 C310 1.335(19) . ?
C309 C314 1.324(18) . ?
C310 C311 1.445(16) . ?
C310 F35 1.330(16) . ?
C311 C312 1.38(2) . ?
C311 F36 1.350(16) . ?
C312 C313 1.328(19) . ?
C313 C314 1.422(18) . ?
C313 F37 1.305(15) . ?
C314 F38 1.354(16) . ?
O41 C401 1.246(16) . ?
O42 C401 1.274(16) . ?
O43 C408 1.198(15) . ?
O44 C408 1.320(15) . ?
C401 C402 1.547(10) . ?
C402 C403 1.368(18) . ?
C402 C407 1.457(18) . ?
C403 C404 1.307(17) . ?
C403 F41 1.389(16) . ?
C404 C405 1.430(19) . ?
C404 F42 1.347(16) . ?
C405 C406 1.31(2) . ?
C405 C412 1.539(16) . ?
C406 C407 1.370(18) . ?
C406 F43 1.331(15) . ?
C407 F44 1.323(16) . ?
C408 C409 1.493(14) . ?
C409 C410 1.389(18) . ?
C409 C414 1.388(17) . ?
C410 C411 1.399(16) . ?
C410 F45 1.345(17) . ?
C411 C412 1.31(2) . ?
C411 F46 1.349(15) . ?
C412 C413 1.406(19) . ?
C413 C414 1.358(16) . ?
C413 F47 1.386(15) . ?
C414 F48 1.325(14) . ?
