#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:01:21 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232433.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_7232433
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            'C20 H18 F8 O10 Zn'
_chemical_formula_weight         635.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-20 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.201(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.6244(3)
_cell_length_b                   15.2868(4)
_cell_length_c                   38.1764(8)
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      3.96
_cell_volume                     7309.4(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-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (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 0.995
_diffrn_measured_fraction_theta_max 0.847
_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  0.0136
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            20127
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.666
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90630
_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             3840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.499(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         12281
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+2.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.516
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.470
_reflns_number_gt                10116
_reflns_number_total             12281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00073a2.cif
_cod_data_source_block           sn630
_cod_depositor_comments
'Adding full bibliography for 7232433--7232438.cif.'
_cod_database_code               7232433
_shelx_shelxl_version_number     2018/3
_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   0.722
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn -0.00452(4) 0.09369(4) 0.33108(2) 0.01577(15) Uani 1 1 d . . .
O11 O -0.0801(3) -0.0163(3) 0.35001(10) 0.0213(9) Uani 1 1 d D . .
H11 H -0.112(3) -0.016(4) 0.3682(7) 0.026 Uiso 1 1 d D U .
C11 C -0.0249(4) -0.0940(4) 0.34625(13) 0.0224(12) Uani 1 1 d . . .
H11A H -0.073138 -0.144796 0.347259 0.027 Uiso 1 1 calc R U .
H11B H 0.035107 -0.099882 0.365456 0.027 Uiso 1 1 calc R U .
C12 C 0.0166(4) -0.0905(4) 0.31083(12) 0.0206(11) Uani 1 1 d . . .
H12A H 0.065670 -0.139993 0.308253 0.025 Uiso 1 1 calc R U .
H12B H -0.043029 -0.093045 0.291377 0.025 Uiso 1 1 calc R U .
O12 O 0.0708(3) -0.0106(3) 0.31049(10) 0.0248(9) Uani 1 1 d D . .
H12 H 0.114(3) -0.007(4) 0.2956(8) 0.030 Uiso 1 1 d D U .
O13 O 0.1313(2) 0.1162(2) 0.36705(7) 0.0206(7) Uani 1 1 d D . .
H13 H 0.154(3) 0.086(2) 0.3852(7) 0.025 Uiso 1 1 d D U .
C13 C 0.1166(4) 0.2000(4) 0.38400(13) 0.0260(13) Uani 1 1 d . . .
H13A H 0.123277 0.248388 0.367161 0.031 Uiso 1 1 calc R U .
H13B H 0.171963 0.207889 0.404548 0.031 Uiso 1 1 calc R U .
C14 C 0.0084(3) 0.2011(3) 0.39575(11) 0.0278(11) Uani 1 1 d . . .
H14A H 0.004772 0.157934 0.414879 0.033 Uiso 1 1 calc R U .
H14B H -0.007012 0.259811 0.404833 0.033 Uiso 1 1 calc R U .
O14 O -0.0674(2) 0.1797(2) 0.36606(8) 0.0211(7) Uani 1 1 d D . .
H14 H -0.120(2) 0.156(3) 0.3746(10) 0.025 Uiso 1 1 d D U .
O15 O -0.1394(2) 0.1205(2) 0.29544(7) 0.0190(7) Uani 1 1 d D . .
H15 H -0.161(3) 0.090(2) 0.2776(7) 0.023 Uiso 1 1 d D U .
C15 C -0.1257(4) 0.2064(4) 0.28079(13) 0.0243(13) Uani 1 1 d . . .
H15A H -0.132803 0.251724 0.298879 0.029 Uiso 1 1 calc R U .
H15B H -0.181399 0.216816 0.260571 0.029 Uiso 1 1 calc R U .
C16 C -0.0174(3) 0.2120(3) 0.26882(10) 0.0251(11) Uani 1 1 d . . .
H16A H -0.012681 0.171864 0.248719 0.030 Uiso 1 1 calc R U .
H16B H -0.003306 0.272315 0.261189 0.030 Uiso 1 1 calc R U .
O16 O 0.0583(2) 0.1875(2) 0.29824(7) 0.0205(7) Uani 1 1 d D . .
H16 H 0.115(2) 0.169(3) 0.2901(9) 0.025 Uiso 1 1 d D U .
Zn2 Zn 0.50462(4) 0.40753(4) 0.33508(2) 0.01652(16) Uani 1 1 d . . .
O21 O 0.3899(3) 0.3168(2) 0.34701(8) 0.0228(7) Uani 1 1 d D . .
H21 H 0.366(3) 0.332(3) 0.3661(6) 0.027 Uiso 1 1 d D U .
C21 C 0.3110(3) 0.2982(4) 0.31749(10) 0.0287(11) Uani 1 1 d . . .
H21A H 0.252223 0.341404 0.316179 0.034 Uiso 1 1 calc R U .
H21B H 0.280667 0.239001 0.319809 0.034 Uiso 1 1 calc R U .
C22 C 0.3669(4) 0.3034(4) 0.28497(12) 0.0242(13) Uani 1 1 d . . .
H22A H 0.415684 0.252826 0.284367 0.029 Uiso 1 1 calc R U .
H22B H 0.313633 0.300865 0.263641 0.029 Uiso 1 1 calc R U .
O22 O 0.4268(2) 0.3833(2) 0.28488(7) 0.0234(7) Uani 1 1 d D . .
H22 H 0.389(3) 0.4264(17) 0.2777(10) 0.028 Uiso 1 1 d D U .
O23 O 0.5900(3) 0.5182(3) 0.32003(10) 0.0246(10) Uani 1 1 d D . .
H23 H 0.610(4) 0.512(4) 0.2996(7) 0.030 Uiso 1 1 d D U .
C23 C 0.5297(4) 0.6003(4) 0.32106(12) 0.0206(12) Uani 1 1 d . . .
H23A H 0.476966 0.606033 0.299709 0.025 Uiso 1 1 calc R U .
H23B H 0.578540 0.651176 0.322333 0.025 Uiso 1 1 calc R U .
C24 C 0.4743(4) 0.5952(5) 0.35367(13) 0.0236(12) Uani 1 1 d . . .
H24A H 0.526921 0.596822 0.375191 0.028 Uiso 1 1 calc R U .
H24B H 0.424059 0.644674 0.354456 0.028 Uiso 1 1 calc R U .
O24 O 0.4167(3) 0.5118(3) 0.35115(10) 0.0247(9) Uani 1 1 d D . .
H24 H 0.396(3) 0.503(4) 0.3712(6) 0.030 Uiso 1 1 d D U .
O25 O 0.5829(2) 0.3775(2) 0.38455(8) 0.0251(7) Uani 1 1 d D . .
H25 H 0.625(3) 0.415(2) 0.3945(10) 0.030 Uiso 1 1 d D U .
C25 C 0.6404(4) 0.2963(4) 0.38290(12) 0.0252(13) Uani 1 1 d . . .
H25A H 0.590087 0.246424 0.382113 0.030 Uiso 1 1 calc R U .
H25B H 0.693285 0.289941 0.404191 0.030 Uiso 1 1 calc R U .
C26 C 0.6968(3) 0.2961(4) 0.35011(10) 0.0284(11) Uani 1 1 d . . .
H26A H 0.756996 0.338064 0.352815 0.034 Uiso 1 1 calc R U .
H26B H 0.725117 0.237114 0.346055 0.034 Uiso 1 1 calc R U .
O26 O 0.6194(3) 0.3212(2) 0.32108(8) 0.0225(7) Uani 1 1 d D . .
H26 H 0.638(3) 0.332(3) 0.3010(6) 0.027 Uiso 1 1 d D U .
Zn3 Zn 0.500000 0.58712(6) 0.500000 0.0171(2) Uani 1 2 d S T P
O31 O 0.3854(3) 0.6763(3) 0.51199(9) 0.0224(9) Uani 1 1 d D . .
H31 H 0.349(3) 0.653(3) 0.5271(7) 0.027 Uiso 1 1 d D U .
C31 C 0.3091(4) 0.6996(4) 0.48210(11) 0.0283(13) Uani 1 1 d . . .
H31A H 0.280310 0.758912 0.485232 0.034 Uiso 1 1 calc R U .
H31B H 0.248996 0.657512 0.479429 0.034 Uiso 1 1 calc R U .
C32 C 0.3684(5) 0.6969(4) 0.44999(12) 0.0267(14) Uani 1 1 d . . .
H32A H 0.317152 0.702482 0.428247 0.032 Uiso 1 1 calc R U .
H32B H 0.419355 0.746238 0.450797 0.032 Uiso 1 1 calc R U .
O32 O 0.4248(3) 0.6155(2) 0.44960(8) 0.0228(8) Uani 1 1 d D . .
H32 H 0.387(3) 0.586(2) 0.4347(8) 0.027 Uiso 1 1 d D U .
O33 O 0.4084(3) 0.4803(3) 0.51279(10) 0.0193(9) Uani 1 1 d D . .
H33 H 0.375(3) 0.486(4) 0.5309(7) 0.023 Uiso 1 1 d D U .
C33 C 0.4676(4) 0.4024(4) 0.51522(13) 0.0254(12) Uani 1 1 d . . .
H33A H 0.419249 0.351193 0.513770 0.031 Uiso 1 1 calc R U .
H33B H 0.514975 0.399943 0.537911 0.031 Uiso 1 1 calc R U .
Zn4 Zn 0.000000 0.90129(6) 0.500000 0.0159(2) Uani 1 2 d S T P
O41 O -0.0626(3) 0.8127(3) 0.53409(9) 0.0224(8) Uani 1 1 d D . .
H41 H -0.122(2) 0.834(3) 0.5386(11) 0.027 Uiso 1 1 d D U .
C41 C 0.0144(4) 0.7897(4) 0.56407(11) 0.0257(12) Uani 1 1 d . . .
H41A H 0.000657 0.729864 0.572314 0.031 Uiso 1 1 calc R U .
H41B H 0.009824 0.831051 0.583786 0.031 Uiso 1 1 calc R U .
C42 C 0.1240(4) 0.7947(4) 0.55165(13) 0.0249(14) Uani 1 1 d . . .
H42A H 0.180010 0.787451 0.572029 0.030 Uiso 1 1 calc R U .
H42B H 0.131827 0.746898 0.534648 0.030 Uiso 1 1 calc R U .
O42 O 0.1362(3) 0.8770(3) 0.53523(8) 0.0250(8) Uani 1 1 d D . .
H42 H 0.127(3) 0.914(2) 0.5511(8) 0.030 Uiso 1 1 d D U .
O43 O 0.0697(3) 1.0086(3) 0.47775(10) 0.0249(9) Uani 1 1 d D . .
H43 H 0.087(3) 1.004(3) 0.4571(5) 0.030 Uiso 1 1 d D U .
C43 C 0.0180(4) 1.0923(5) 0.48238(13) 0.0267(13) Uani 1 1 d . . .
H43A H -0.043735 1.100105 0.463931 0.032 Uiso 1 1 calc R U .
H43B H 0.068850 1.140809 0.480468 0.032 Uiso 1 1 calc R U .
O101 O 0.1578(3) -0.0001(3) 0.41934(9) 0.0250(9) Uani 1 1 d . . .
O102 O 0.2261(3) -0.1286(3) 0.43676(10) 0.0298(10) Uani 1 1 d . . .
O103 O 0.7601(3) -0.1164(3) 0.22468(10) 0.0312(10) Uani 1 1 d . . .
O104 O 0.8278(3) 0.0143(3) 0.24048(10) 0.0246(10) Uani 1 1 d . . .
C101 C 0.2232(4) -0.0612(4) 0.41906(13) 0.0170(12) Uani 1 1 d . . .
C102 C 0.3048(4) -0.0544(4) 0.39279(13) 0.0179(12) Uani 1 1 d . . .
C103 C 0.3699(4) 0.0190(4) 0.39195(13) 0.0160(11) Uani 1 1 d . . .
C104 C 0.4471(4) 0.0249(4) 0.36895(13) 0.0172(12) Uani 1 1 d . . .
C105 C 0.4590(4) -0.0434(4) 0.34538(13) 0.0180(13) Uani 1 1 d . . .
C106 C 0.3909(4) -0.1153(4) 0.34509(13) 0.0210(13) Uani 1 1 d . . .
C107 C 0.3167(4) -0.1187(4) 0.36896(13) 0.0204(12) Uani 1 1 d . . .
C108 C 0.7666(4) -0.0496(4) 0.24285(12) 0.0178(13) Uani 1 1 d . . .
C109 C 0.6920(4) -0.0447(4) 0.27114(13) 0.0196(14) Uani 1 1 d . . .
C110 C 0.6866(4) -0.1106(4) 0.29538(13) 0.0192(12) Uani 1 1 d . . .
C111 C 0.6157(4) -0.1099(4) 0.32000(13) 0.0202(13) Uani 1 1 d . . .
C112 C 0.5445(4) -0.0403(4) 0.32092(14) 0.0174(13) Uani 1 1 d . . .
C113 C 0.5499(4) 0.0291(4) 0.29745(12) 0.0162(11) Uani 1 1 d . . .
C114 C 0.6242(4) 0.0266(4) 0.27361(13) 0.0162(12) Uani 1 1 d . . .
F11 F 0.3644(2) 0.0838(2) 0.41505(7) 0.0256(7) Uani 1 1 d . . .
F12 F 0.5121(2) 0.0921(2) 0.37106(7) 0.0250(7) Uani 1 1 d . . .
F13 F 0.3992(2) -0.1783(3) 0.32244(8) 0.0341(8) Uani 1 1 d . . .
F14 F 0.2543(2) -0.1918(2) 0.36711(8) 0.0327(8) Uani 1 1 d . . .
F15 F 0.7517(2) -0.1815(3) 0.29593(8) 0.0295(8) Uani 1 1 d . . .
F16 F 0.6133(2) -0.1743(3) 0.34257(7) 0.0300(8) Uani 1 1 d . . .
F17 F 0.4813(2) 0.0932(3) 0.29652(7) 0.0261(7) Uani 1 1 d . . .
F18 F 0.6238(2) 0.0928(3) 0.25064(7) 0.0265(7) Uani 1 1 d . . .
O201 O -0.3208(3) 0.4874(3) 0.42909(10) 0.0278(10) Uani 1 1 d . . .
O202 O -0.2647(3) 0.6247(3) 0.44009(10) 0.0347(11) Uani 1 1 d . . .
O203 O 0.2737(3) 0.6380(3) 0.23177(10) 0.0288(10) Uani 1 1 d . . .
O204 O 0.3330(3) 0.5029(3) 0.24530(10) 0.0300(10) Uani 1 1 d . . .
C201 C -0.2661(5) 0.5551(5) 0.42397(14) 0.0255(14) Uani 1 1 d . . .
C202 C -0.1932(4) 0.5473(4) 0.39509(13) 0.0183(12) Uani 1 1 d . . .
C203 C -0.1238(4) 0.4794(4) 0.39348(13) 0.0215(13) Uani 1 1 d . . .
C204 C -0.0509(4) 0.4795(4) 0.36929(14) 0.0195(13) Uani 1 1 d . . .
C205 C -0.0425(4) 0.5451(4) 0.34565(14) 0.0166(12) Uani 1 1 d . . .
C206 C -0.1151(4) 0.6124(4) 0.34734(13) 0.0211(13) Uani 1 1 d . . .
C207 C -0.1872(4) 0.6163(4) 0.37129(13) 0.0215(13) Uani 1 1 d . . .
C208 C 0.2737(4) 0.5690(4) 0.24841(14) 0.0224(13) Uani 1 1 d . . .
C209 C 0.1935(4) 0.5588(4) 0.27439(13) 0.0203(13) Uani 1 1 d . . .
C210 C 0.1808(4) 0.6271(4) 0.29823(13) 0.0226(13) Uani 1 1 d . . .
C211 C 0.1050(4) 0.6189(4) 0.32105(14) 0.0245(14) Uani 1 1 d . . .
C212 C 0.0381(4) 0.5476(4) 0.32184(13) 0.0175(13) Uani 1 1 d . . .
C213 C 0.0526(4) 0.4836(4) 0.29819(13) 0.0178(12) Uani 1 1 d . . .
C214 C 0.1277(4) 0.4880(4) 0.27519(13) 0.0212(13) Uani 1 1 d . . .
F21 F -0.1238(2) 0.4103(3) 0.41594(7) 0.0267(7) Uani 1 1 d . . .
F22 F 0.0182(2) 0.4088(3) 0.37026(7) 0.0275(8) Uani 1 1 d . . .
F23 F -0.1172(2) 0.6808(2) 0.32381(7) 0.0284(7) Uani 1 1 d . . .
F24 F -0.2538(2) 0.6825(3) 0.37110(8) 0.0318(8) Uani 1 1 d . . .
F25 F 0.2429(3) 0.6960(3) 0.29934(8) 0.0387(10) Uani 1 1 d . . .
F26 F 0.1000(2) 0.6864(2) 0.34447(7) 0.0319(8) Uani 1 1 d . . .
F27 F -0.0116(2) 0.4103(3) 0.29678(7) 0.0280(8) Uani 1 1 d . . .
F28 F 0.1345(2) 0.4201(2) 0.25240(7) 0.0286(9) Uani 1 1 d . . .
O301 O 0.8354(3) -0.0136(3) 0.41096(9) 0.0225(9) Uani 1 1 d . . .
O302 O 0.7685(3) 0.1187(3) 0.39453(10) 0.0288(10) Uani 1 1 d . . .
C301 C 0.7716(4) 0.0510(4) 0.41240(14) 0.0224(13) Uani 1 1 d . . .
C302 C 0.6931(4) 0.0426(4) 0.43922(13) 0.0161(12) Uani 1 1 d . . .
C303 C 0.6248(4) -0.0268(4) 0.44026(12) 0.0196(12) Uani 1 1 d . . .
C304 C 0.5516(4) -0.0291(4) 0.46390(13) 0.0189(13) Uani 1 1 d . . .
C305 C 0.5400(4) 0.0360(4) 0.48771(13) 0.0164(12) Uani 1 1 d . . .
C306 C 0.6101(4) 0.1051(4) 0.48682(14) 0.0203(13) Uani 1 1 d . . .
C307 C 0.6832(4) 0.1105(4) 0.46309(13) 0.0234(13) Uani 1 1 d . . .
F31 F 0.6291(2) -0.0946(3) 0.41770(7) 0.0263(7) Uani 1 1 d . . .
F32 F 0.4844(2) -0.1005(2) 0.46283(7) 0.0255(7) Uani 1 1 d . . .
F33 F 0.6092(2) 0.1732(2) 0.51017(7) 0.0304(8) Uani 1 1 d . . .
F34 F 0.7492(2) 0.1787(3) 0.46401(8) 0.0325(8) Uani 1 1 d . . .
O401 O 0.3267(3) 0.4987(3) 0.40750(10) 0.0291(10) Uani 1 1 d . . .
O402 O 0.2708(3) 0.3624(3) 0.39595(10) 0.0326(11) Uani 1 1 d . . .
C401 C 0.2705(4) 0.4331(4) 0.41161(13) 0.0186(12) Uani 1 1 d . . .
C402 C 0.1944(4) 0.4391(4) 0.43936(13) 0.0181(12) Uani 1 1 d . . .
C403 C 0.1282(4) 0.5125(4) 0.44117(13) 0.0170(12) Uani 1 1 d . . .
C404 C 0.0536(4) 0.5171(4) 0.46448(13) 0.0180(13) Uani 1 1 d . . .
C405 C 0.0429(4) 0.4472(4) 0.48782(13) 0.0181(13) Uani 1 1 d . . .
C406 C 0.1123(4) 0.3762(4) 0.48791(12) 0.0187(12) Uani 1 1 d . . .
C407 C 0.1850(4) 0.3748(4) 0.46349(13) 0.0212(13) Uani 1 1 d . . .
F41 F 0.1308(2) 0.5781(2) 0.41822(7) 0.0254(8) Uani 1 1 d . . .
F42 F -0.0131(2) 0.5829(2) 0.46318(7) 0.0220(7) Uani 1 1 d . . .
F43 F 0.1064(2) 0.3124(3) 0.51021(7) 0.0321(8) Uani 1 1 d . . .
F44 F 0.2481(2) 0.3018(2) 0.46484(7) 0.0286(8) 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
_geom_angle_publ_flag
O11 Zn1 O16 163.99(13) . . yes
O12 Zn1 O11 76.36(17) . . yes
O12 Zn1 O13 89.90(14) . . yes
O12 Zn1 O14 162.93(14) . . yes
O12 Zn1 O15 106.37(14) . . yes
O12 Zn1 O16 94.18(14) . . yes
O13 Zn1 O11 106.03(13) . . yes
O13 Zn1 O14 79.80(12) . . yes
O13 Zn1 O16 86.57(12) . . yes
O14 Zn1 O11 93.31(15) . . yes
O14 Zn1 O16 98.71(15) . . yes
O15 Zn1 O11 90.75(14) . . yes
O15 Zn1 O13 159.13(16) . . yes
O15 Zn1 O14 87.06(12) . . yes
O15 Zn1 O16 79.42(12) . . yes
Zn1 O11 H11 125(4) . . ?
C11 O11 Zn1 113.1(3) . . ?
C11 O11 H11 112(4) . . ?
O11 C11 H11A 110.3 . . ?
O11 C11 H11B 110.3 . . ?
O11 C11 C12 107.2(5) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O12 C12 C11 105.3(5) . . ?
O12 C12 H12A 110.7 . . ?
O12 C12 H12B 110.7 . . ?
Zn1 O12 H12 126(4) . . ?
C12 O12 Zn1 114.9(3) . . ?
C12 O12 H12 115(4) . . ?
Zn1 O13 H13 127(3) . . ?
C13 O13 Zn1 107.3(3) . . ?
C13 O13 H13 100(3) . . ?
O13 C13 H13A 110.0 . . ?
O13 C13 H13B 110.0 . . ?
O13 C13 C14 108.4(4) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O14 C14 C13 107.9(4) . . ?
O14 C14 H14A 110.1 . . ?
O14 C14 H14B 110.1 . . ?
Zn1 O14 H14 110(3) . . ?
C14 O14 Zn1 112.3(3) . . ?
C14 O14 H14 106(3) . . ?
Zn1 O15 H15 125(2) . . ?
C15 O15 Zn1 107.7(3) . . ?
C15 O15 H15 104(3) . . ?
O15 C15 H15A 109.9 . . ?
O15 C15 H15B 109.9 . . ?
O15 C15 C16 109.1(4) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O16 C16 C15 106.9(3) . . ?
O16 C16 H16A 110.3 . . ?
O16 C16 H16B 110.3 . . ?
Zn1 O16 H16 113(3) . . ?
C16 O16 Zn1 112.2(3) . . ?
C16 O16 H16 108(3) . . ?
O21 Zn2 O23 166.88(15) . . ?
O22 Zn2 O21 79.78(13) . . yes
O22 Zn2 O23 95.16(14) . . yes
O22 Zn2 O24 101.60(14) . . yes
O22 Zn2 O26 85.04(13) . . yes
O24 Zn2 O21 91.96(15) . . yes
O24 Zn2 O23 77.11(18) . . yes
O24 Zn2 O26 167.98(15) . . yes
O25 Zn2 O21 85.34(13) . . yes
O25 Zn2 O22 156.89(17) . . yes
O25 Zn2 O23 102.89(14) . . yes
O25 Zn2 O24 96.45(14) . . yes
O25 Zn2 O26 79.95(13) . . yes
O26 Zn2 O21 99.13(17) . . yes
O26 Zn2 O23 92.43(15) . . yes
Zn2 O21 H21 109(3) . . ?
C21 O21 Zn2 113.0(3) . . ?
C21 O21 H21 116(3) . . ?
O21 C21 H21A 110.4 . . ?
O21 C21 H21B 110.4 . . ?
O21 C21 C22 106.5(4) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O22 C22 C21 110.4(5) . . ?
O22 C22 H22A 109.6 . . ?
O22 C22 H22B 109.6 . . ?
Zn2 O22 H22 110(3) . . ?
C22 O22 Zn2 109.8(3) . . ?
C22 O22 H22 113(3) . . ?
Zn2 O23 H23 113(4) . . ?
C23 O23 Zn2 113.0(3) . . ?
C23 O23 H23 109(4) . . ?
O23 C23 H23A 110.6 . . ?
O23 C23 H23B 110.6 . . ?
O23 C23 C24 105.9(4) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O24 C24 C23 105.6(4) . . ?
O24 C24 H24A 110.6 . . ?
O24 C24 H24B 110.6 . . ?
Zn2 O24 H24 112(4) . . ?
C24 O24 Zn2 114.0(3) . . ?
C24 O24 H24 107(4) . . ?
Zn2 O25 H25 117(3) . . ?
C25 O25 Zn2 109.6(3) . . ?
C25 O25 H25 108(3) . . ?
O25 C25 H25A 109.8 . . ?
O25 C25 H25B 109.8 . . ?
O25 C25 C26 109.2(4) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O26 C26 C25 107.1(4) . . ?
O26 C26 H26A 110.3 . . ?
O26 C26 H26B 110.3 . . ?
Zn2 O26 H26 113(3) . . ?
C26 O26 Zn2 113.6(3) . . ?
C26 O26 H26 121(3) . . ?
O31 Zn3 O31 98.1(2) 2_656 . yes
O31 Zn3 O32 79.51(14) . . yes
O31 Zn3 O32 79.51(14) 2_656 2_656 ?
O31 Zn3 O32 84.78(14) . 2_656 yes
O31 Zn3 O32 84.78(14) 2_656 . ?
O31 Zn3 O33 92.32(15) . . yes
O31 Zn3 O33 92.32(15) 2_656 2_656 ?
O31 Zn3 O33 169.16(15) . 2_656 yes
O31 Zn3 O33 169.16(15) 2_656 . ?
O32 Zn3 O32 156.0(2) . 2_656 yes
O32 Zn3 O33 98.51(14) . 2_656 yes
O32 Zn3 O33 98.51(14) 2_656 . ?
O32 Zn3 O33 100.19(14) . . yes
O32 Zn3 O33 100.19(14) 2_656 2_656 ?
O33 Zn3 O33 77.5(2) . 2_656 yes
Zn3 O31 H31 109(3) . . ?
C31 O31 Zn3 113.6(3) . . ?
C31 O31 H31 106(3) . . ?
O31 C31 H31A 110.4 . . ?
O31 C31 H31B 110.4 . . ?
O31 C31 C32 106.6(4) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O32 C32 C31 109.2(4) . . ?
O32 C32 H32A 109.8 . . ?
O32 C32 H32B 109.8 . . ?
Zn3 O32 H32 133(3) . . ?
C32 O32 Zn3 109.9(3) . . ?
C32 O32 H32 104(3) . . ?
Zn3 O33 H33 117(4) . . ?
C33 O33 Zn3 111.9(3) . . ?
C33 O33 H33 110(4) . . ?
O33 C33 C33 106.6(3) . 2_656 ?
O33 C33 H33A 110.4 . . ?
O33 C33 H33B 110.4 . . ?
C33 C33 H33A 110.4 2_656 . ?
C33 C33 H33B 110.4 2_656 . ?
H33A C33 H33B 108.6 . . ?
O41 Zn4 O41 99.7(2) . 2_556 yes
O42 Zn4 O41 80.15(14) 2_556 2_556 ?
O42 Zn4 O41 80.16(14) . . yes
O42 Zn4 O41 86.60(13) . 2_556 yes
O42 Zn4 O41 86.60(14) 2_556 . ?
O42 Zn4 O42 159.4(2) . 2_556 yes
O42 Zn4 O43 92.70(15) . . yes
O42 Zn4 O43 92.70(15) 2_556 2_556 ?
O42 Zn4 O43 103.49(15) . 2_556 yes
O42 Zn4 O43 103.49(15) 2_556 . ?
O43 Zn4 O41 92.52(15) . 2_556 yes
O43 Zn4 O41 92.52(15) 2_556 . ?
O43 Zn4 O41 165.38(14) . . yes
O43 Zn4 O41 165.38(14) 2_556 2_556 ?
O43 Zn4 O43 76.6(2) 2_556 . yes
Zn4 O41 H41 107(3) . . ?
C41 O41 Zn4 112.2(3) . . ?
C41 O41 H41 117(3) . . ?
O41 C41 H41A 110.4 . . ?
O41 C41 H41B 110.4 . . ?
O41 C41 C42 106.8(4) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O42 C42 C41 109.6(5) . . ?
O42 C42 H42A 109.8 . . ?
O42 C42 H42B 109.8 . . ?
Zn4 O42 H42 99(3) . . ?
C42 O42 Zn4 108.4(3) . . ?
C42 O42 H42 104(3) . . ?
Zn4 O43 H43 119(3) . . ?
C43 O43 Zn4 115.0(3) . . ?
C43 O43 H43 111(3) . . ?
O43 C43 C43 107.8(3) . 2_556 ?
O43 C43 H43A 110.2 . . ?
O43 C43 H43B 110.2 . . ?
C43 C43 H43A 110.2 2_556 . ?
C43 C43 H43B 110.2 2_556 . ?
H43A C43 H43B 108.5 . . ?
O101 C101 C102 117.1(5) . . ?
O102 C101 O101 126.6(5) . . ?
O102 C101 C102 116.2(5) . . ?
C103 C102 C101 121.2(5) . . ?
C107 C102 C101 122.0(5) . . ?
C107 C102 C103 116.8(5) . . ?
C104 C103 C102 121.8(5) . . ?
F11 C103 C102 120.2(5) . . ?
F11 C103 C104 117.8(5) . . ?
C103 C104 C105 119.8(5) . . ?
F12 C104 C103 119.5(5) . . ?
F12 C104 C105 120.5(5) . . ?
C104 C105 C112 121.0(5) . . ?
C106 C105 C104 118.5(5) . . ?
C106 C105 C112 120.4(5) . . ?
C107 C106 C105 119.4(5) . . ?
F13 C106 C105 119.0(5) . . ?
F13 C106 C107 121.6(5) . . ?
C102 C107 C106 123.5(5) . . ?
C102 C107 F14 121.0(5) . . ?
F14 C107 C106 115.5(5) . . ?
O103 C108 O104 127.0(5) . . ?
O103 C108 C109 116.0(5) . . ?
O104 C108 C109 117.0(5) . . ?
C110 C109 C108 121.9(5) . . ?
C110 C109 C114 116.3(5) . . ?
C114 C109 C108 121.7(5) . . ?
C109 C110 C111 123.1(5) . . ?
F15 C110 C109 120.9(5) . . ?
F15 C110 C111 116.0(5) . . ?
C110 C111 C112 119.9(5) . . ?
F16 C111 C110 121.0(5) . . ?
F16 C111 C112 119.1(5) . . ?
C111 C112 C105 120.2(5) . . ?
C113 C112 C105 121.1(5) . . ?
C113 C112 C111 118.6(5) . . ?
C114 C113 C112 119.5(5) . . ?
F17 C113 C112 120.2(5) . . ?
F17 C113 C114 120.2(5) . . ?
C113 C114 C109 122.4(5) . . ?
F18 C114 C109 119.9(5) . . ?
F18 C114 C113 117.5(5) . . ?
O201 C201 C202 115.8(5) . . ?
O202 C201 O201 127.0(5) . . ?
O202 C201 C202 117.2(6) . . ?
C203 C202 C201 122.7(5) . . ?
C203 C202 C207 117.2(5) . . ?
C207 C202 C201 119.7(5) . . ?
C202 C203 C204 120.9(6) . . ?
F21 C203 C202 120.7(5) . . ?
F21 C203 C204 118.4(5) . . ?
C203 C204 F22 116.7(5) . . ?
C205 C204 C203 123.8(6) . . ?
C205 C204 F22 119.4(5) . . ?
C204 C205 C206 114.2(5) . . ?
C204 C205 C212 123.6(5) . . ?
C206 C205 C212 122.1(5) . . ?
C207 C206 C205 124.2(5) . . ?
C207 C206 F23 116.3(5) . . ?
F23 C206 C205 119.5(5) . . ?
C206 C207 C202 119.6(5) . . ?
F24 C207 C202 119.8(5) . . ?
F24 C207 C206 120.5(5) . . ?
O203 C208 O204 126.5(5) . . ?
O203 C208 C209 118.0(5) . . ?
O204 C208 C209 115.4(5) . . ?
C210 C209 C208 119.2(5) . . ?
C214 C209 C208 123.7(5) . . ?
C214 C209 C210 117.0(5) . . ?
C211 C210 C209 119.1(6) . . ?
F25 C210 C209 120.0(5) . . ?
F25 C210 C211 120.8(5) . . ?
C210 C211 C212 124.1(5) . . ?
F26 C211 C210 115.9(5) . . ?
F26 C211 C212 120.0(5) . . ?
C211 C212 C205 120.9(5) . . ?
C213 C212 C205 124.2(5) . . ?
C213 C212 C211 114.8(5) . . ?
C212 C213 C214 123.4(5) . . ?
C212 C213 F27 118.8(5) . . ?
C214 C213 F27 117.7(5) . . ?
C209 C214 C213 121.6(6) . . ?
F28 C214 C209 120.1(5) . . ?
F28 C214 C213 118.3(5) . . ?
O301 C301 C302 115.6(5) . . ?
O302 C301 O301 126.8(5) . . ?
O302 C301 C302 117.6(5) . . ?
C303 C302 C301 123.5(5) . . ?
C303 C302 C307 116.7(5) . . ?
C307 C302 C301 119.8(5) . . ?
C302 C303 C304 121.2(6) . . ?
F31 C303 C302 120.0(5) . . ?
F31 C303 C304 118.8(5) . . ?
C303 C304 F32 117.7(5) . . ?
C305 C304 C303 123.7(5) . . ?
C305 C304 F32 118.6(5) . . ?
C304 C305 C305 124.5(4) . 2_656 ?
C304 C305 C306 114.7(5) . . ?
C306 C305 C305 120.8(4) . 2_656 ?
C307 C306 C305 123.2(5) . . ?
F33 C306 C305 120.5(5) . . ?
F33 C306 C307 116.3(5) . . ?
C306 C307 C302 120.5(5) . . ?
F34 C307 C302 119.5(5) . . ?
F34 C307 C306 119.9(5) . . ?
O401 C401 C402 117.2(5) . . ?
O402 C401 O401 127.3(5) . . ?
O402 C401 C402 115.5(5) . . ?
C403 C402 C401 120.9(5) . . ?
C407 C402 C401 123.0(5) . . ?
C407 C402 C403 116.1(5) . . ?
C404 C403 C402 122.1(5) . . ?
F41 C403 C402 120.2(5) . . ?
F41 C403 C404 117.5(5) . . ?
C403 C404 C405 119.9(6) . . ?
F42 C404 C403 120.2(5) . . ?
F42 C404 C405 119.6(5) . . ?
C404 C405 C405 121.5(4) . 2_556 ?
C406 C405 C404 118.8(5) . . ?
C406 C405 C405 119.8(4) . 2_556 ?
C407 C406 C405 118.6(5) . . ?
F43 C406 C405 119.8(5) . . ?
F43 C406 C407 121.6(5) . . ?
C402 C407 C406 124.4(5) . . ?
C402 C407 F44 120.9(5) . . ?
F44 C407 C406 114.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 2.105(4) . yes
Zn1 O12 2.061(4) . yes
Zn1 O13 2.087(3) . yes
Zn1 O14 2.100(3) . yes
Zn1 O15 2.082(3) . yes
Zn1 O16 2.123(3) . yes
O11 H11 0.849(13) . ?
O11 C11 1.395(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 O12 1.401(7) . ?
O12 H12 0.840(13) . ?
O13 H13 0.854(12) . ?
O13 C13 1.457(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.490(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O14 1.427(5) . ?
O14 H14 0.853(13) . ?
O15 H15 0.844(12) . ?
O15 C15 1.446(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.497(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 O16 1.430(5) . ?
O16 H16 0.856(13) . ?
Zn2 O21 2.096(3) . yes
Zn2 O22 2.074(3) . yes
Zn2 O23 2.124(4) . yes
Zn2 O24 2.078(4) . yes
Zn2 O25 2.070(3) . yes
Zn2 O26 2.079(3) . yes
O21 H21 0.856(13) . ?
O21 C21 1.437(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.506(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O22 1.437(6) . ?
O22 H22 0.843(13) . ?
O23 H23 0.857(13) . ?
O23 C23 1.470(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O24 1.466(8) . ?
O24 H24 0.854(13) . ?
O25 H25 0.841(13) . ?
O25 C25 1.443(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O26 1.434(5) . ?
O26 H26 0.846(13) . ?
Zn3 O31 2.081(4) . yes
Zn3 O31 2.081(4) 2_656 ?
Zn3 O32 2.082(3) . yes
Zn3 O32 2.082(3) 2_656 ?
Zn3 O33 2.093(4) . yes
Zn3 O33 2.093(4) 2_656 ?
O31 H31 0.856(13) . ?
O31 C31 1.442(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O32 1.435(6) . ?
O32 H32 0.832(13) . ?
O33 H33 0.855(13) . ?
O33 C33 1.402(8) . ?
C33 C33 1.503(10) 2_656 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Zn4 O41 2.100(4) . yes
Zn4 O41 2.100(4) 2_556 ?
Zn4 O42 2.079(3) . yes
Zn4 O42 2.080(3) 2_556 ?
Zn4 O43 2.092(4) 2_556 ?
Zn4 O43 2.092(5) . yes
O41 H41 0.858(13) . ?
O41 C41 1.449(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O42 1.423(6) . ?
O42 H42 0.851(13) . ?
O43 H43 0.847(13) . ?
O43 C43 1.456(8) . ?
C43 C43 1.473(10) 2_556 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O101 C101 1.247(7) . ?
O102 C101 1.230(7) . ?
O103 C108 1.230(7) . ?
O104 C108 1.256(7) . ?
C101 C102 1.529(7) . ?
C102 C103 1.394(8) . ?
C102 C107 1.360(7) . ?
C103 C104 1.394(7) . ?
C103 F11 1.334(6) . ?
C104 C105 1.399(8) . ?
C104 F12 1.312(7) . ?
C105 C106 1.394(8) . ?
C105 C112 1.514(8) . ?
C106 C107 1.388(7) . ?
C106 F13 1.307(6) . ?
C107 F14 1.363(6) . ?
C108 C109 1.521(7) . ?
C109 C110 1.375(8) . ?
C109 C114 1.396(8) . ?
C110 C111 1.376(7) . ?
C110 F15 1.360(6) . ?
C111 C112 1.397(8) . ?
C111 F16 1.311(6) . ?
C112 C113 1.395(7) . ?
C113 C114 1.387(7) . ?
C113 F17 1.306(6) . ?
C114 F18 1.339(6) . ?
O201 C201 1.273(8) . ?
O202 C201 1.228(7) . ?
O203 C208 1.230(7) . ?
O204 C208 1.272(7) . ?
C201 C202 1.527(7) . ?
C202 C203 1.365(8) . ?
C202 C207 1.401(7) . ?
C203 C204 1.383(7) . ?
C203 F21 1.360(7) . ?
C204 C205 1.362(8) . ?
C204 F22 1.387(7) . ?
C205 C206 1.384(8) . ?
C205 C212 1.447(8) . ?
C206 C207 1.370(7) . ?
C206 F23 1.377(6) . ?
C207 F24 1.315(7) . ?
C208 C209 1.512(7) . ?
C209 C210 1.407(7) . ?
C209 C214 1.367(8) . ?
C210 C211 1.378(7) . ?
C210 F25 1.311(7) . ?
C211 C212 1.382(8) . ?
C211 F26 1.372(6) . ?
C212 C213 1.360(8) . ?
C213 C214 1.372(7) . ?
C213 F27 1.379(6) . ?
C214 F28 1.365(6) . ?
O301 C301 1.279(7) . ?
O302 C301 1.238(7) . ?
C301 C302 1.518(7) . ?
C302 C303 1.370(8) . ?
C302 C307 1.398(7) . ?
C303 C304 1.371(7) . ?
C303 F31 1.353(6) . ?
C304 C305 1.369(8) . ?
C304 F32 1.380(6) . ?
C305 C305 1.463(11) 2_656 ?
C305 C306 1.381(8) . ?
C306 C307 1.374(7) . ?
C306 F33 1.372(6) . ?
C307 F34 1.332(7) . ?
O401 C401 1.249(7) . ?
O402 C401 1.236(7) . ?
C401 C402 1.519(7) . ?
C402 C403 1.408(8) . ?
C402 C407 1.362(7) . ?
C403 C404 1.376(7) . ?
C403 F41 1.334(6) . ?
C404 C405 1.409(7) . ?
C404 F42 1.309(7) . ?
C405 C405 1.513(10) 2_556 ?
C405 C406 1.395(7) . ?
C406 C407 1.388(7) . ?
C406 F43 1.303(6) . ?
C407 F44 1.370(6) . ?
