#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:03:21 +0100 (dom 17 de nov de 2019) $
#$Revision: 229246 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/52/7045281.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_7045281
loop_
_publ_author_name
'Cheplakova, Anastasia M.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Lazarenko, Vladimir A.'
'Khrustalev, Victor N.'
'Vinogradov, Andrey S.'
'Karpov, Victor M.'
'Platonov, Vyacheslav E.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Metal-organic frameworks based on octafluorobiphenyl-4,4'-dicarboxylate:
 synthesis, crystal structure, and surface functionality.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3283
_journal_page_last               3297
_journal_paper_doi               10.1039/c7dt04566b
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C44 H35 F16 O13.5 Zn2'
_chemical_formula_weight         1214.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.357(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6866(5)
_cell_length_b                   21.3744(7)
_cell_length_c                   16.2434(5)
_cell_measurement_reflns_used    7668
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      3.94
_cell_volume                     5373.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(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  0.0502
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12896
_diffrn_reflns_point_group_measured_fraction_full 0.797
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.314
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 2473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     893
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+135.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.596
_reflns_Friedel_fraction_max     0.592
_reflns_number_gt                7321
_reflns_number_total             7800
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7dt04566b2.cif
_cod_data_source_block           sn619
_cod_depositor_comments
'Adding full bibliography for 7045279--7045284.cif.'
_cod_original_formula_sum        'C44 H35 F16 O13.50 Zn2'
_cod_database_code               7045281
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73507(9) 0.47602(7) 0.41274(9) 0.0153(3) Uani 1 1 d . U . . .
Zn2 Zn 0.63438(10) 0.49329(7) 0.59167(9) 0.0155(3) Uani 1 1 d . U . . .
O1M O 0.7007(6) 0.4092(4) 0.3198(6) 0.021(2) Uani 1 1 d . U . . .
O2M O 0.5243(7) 0.5473(5) 0.5627(7) 0.039(3) Uani 1 1 d D U . . .
C21M C 0.4377(15) 0.5311(17) 0.547(2) 0.052(5) Uani 0.5 1 d D U P A 1
H21C H 0.4133 0.5315 0.5999 0.062 Uiso 0.5 1 calc R U P A 1
H21D H 0.4303 0.4887 0.5228 0.062 Uiso 0.5 1 calc R U P A 1
C22M C 0.394(2) 0.578(2) 0.489(3) 0.064(6) Uani 0.5 1 d D U P A 1
H22C H 0.3428 0.5593 0.4541 0.077 Uiso 0.5 1 calc R U P A 1
H22D H 0.3751 0.6138 0.5199 0.077 Uiso 0.5 1 calc R U P A 1
C23M C 0.455(2) 0.599(2) 0.436(2) 0.063(6) Uani 0.5 1 d D U P A 1
H23C H 0.4425 0.6420 0.4144 0.076 Uiso 0.5 1 calc R U P A 1
H23D H 0.4584 0.5701 0.3890 0.076 Uiso 0.5 1 calc R U P A 1
C24M C 0.534(2) 0.5966(17) 0.501(2) 0.054(5) Uani 0.5 1 d D U P A 1
H24C H 0.5854 0.5872 0.4738 0.065 Uiso 0.5 1 calc R U P A 1
H24D H 0.5439 0.6376 0.5287 0.065 Uiso 0.5 1 calc R U P A 1
O11 O 0.7878(6) 0.5456(4) 0.4967(6) 0.020(2) Uani 1 1 d . U . . .
O12 O 0.7063(6) 0.5704(4) 0.5932(6) 0.021(2) Uani 1 1 d . U . . .
O13 O 1.1719(6) 0.9525(4) 0.8425(5) 0.019(2) Uani 1 1 d . U . . .
O14 O 1.1382(6) 0.9946(4) 0.7164(5) 0.019(2) Uani 1 1 d . U . . .
C101 C 0.7693(9) 0.5767(6) 0.5549(8) 0.019(3) Uani 1 1 d . U . . .
C102 C 0.8288(9) 0.6293(6) 0.5852(8) 0.019(3) Uani 1 1 d . U . . .
C103 C 0.8753(9) 0.6315(6) 0.6662(9) 0.021(3) Uani 1 1 d . U . . .
C104 C 0.9260(9) 0.6797(7) 0.6957(8) 0.022(3) Uani 1 1 d . U . . .
C105 C 0.9334(9) 0.7328(7) 0.6485(8) 0.020(3) Uani 1 1 d . U . . .
C106 C 0.8880(9) 0.7316(6) 0.5678(8) 0.022(3) Uani 1 1 d . U . . .
C107 C 0.8388(9) 0.6820(7) 0.5367(9) 0.022(3) Uani 1 1 d . U . . .
C108 C 1.1359(8) 0.9524(6) 0.7675(8) 0.016(2) Uani 1 1 d . U . . .
C109 C 1.0828(9) 0.8939(6) 0.7410(7) 0.017(2) Uani 1 1 d . U . . .
C110 C 1.1180(9) 0.8366(6) 0.7445(8) 0.022(3) Uani 1 1 d . U . . .
C111 C 1.0708(9) 0.7835(6) 0.7163(9) 0.022(3) Uani 1 1 d . U . . .
C112 C 0.9844(9) 0.7876(6) 0.6823(8) 0.021(3) Uani 1 1 d . U . . .
C113 C 0.9488(9) 0.8463(7) 0.6826(9) 0.024(3) Uani 1 1 d . U . . .
C114 C 0.9958(9) 0.8979(7) 0.7095(9) 0.022(3) Uani 1 1 d . U . . .
F11 F 0.8693(6) 0.5817(4) 0.7163(5) 0.032(2) Uani 1 1 d . U . . .
F12 F 0.9695(6) 0.6768(4) 0.7748(5) 0.031(2) Uani 1 1 d . U . . .
F13 F 0.8919(6) 0.7812(4) 0.5175(5) 0.0288(19) Uani 1 1 d . U . . .
F14 F 0.7973(6) 0.6837(4) 0.4583(5) 0.032(2) Uani 1 1 d . U . . .
F15 F 1.2029(5) 0.8283(4) 0.7753(5) 0.0293(19) Uani 1 1 d . U . . .
F16 F 1.1120(5) 0.7279(4) 0.7189(5) 0.0297(19) Uani 1 1 d . U . . .
F17 F 0.8635(5) 0.8533(4) 0.6525(6) 0.032(2) Uani 1 1 d . U . . .
F18 F 0.9555(6) 0.9540(4) 0.7041(6) 0.033(2) Uani 1 1 d . U . . .
O21 O 0.7875(6) 0.4062(5) 0.4930(6) 0.020(2) Uani 1 1 d . U . . .
O22 O 0.7421(6) 0.4341(4) 0.6133(5) 0.022(2) Uani 1 1 d . U . . .
O23 O 1.0575(6) 0.0886(5) 1.0494(6) 0.025(2) Uani 1 1 d . U . . .
O24 O 1.1189(6) 0.0360(4) 0.9598(6) 0.019(2) Uani 1 1 d . U . . .
C201 C 0.7846(9) 0.4029(6) 0.5693(8) 0.019(2) Uani 1 1 d . U . . .
C202 C 0.8377(9) 0.3510(7) 0.6183(8) 0.021(3) Uani 1 1 d . U . . .
C203 C 0.7986(9) 0.2964(6) 0.6376(8) 0.020(3) Uani 1 1 d . U . . .
C204 C 0.8420(9) 0.2524(7) 0.6898(9) 0.023(3) Uani 1 1 d . U . . .
C205 C 0.9278(9) 0.2611(6) 0.7260(8) 0.019(2) Uani 1 1 d . U . . .
C206 C 0.9672(9) 0.3145(7) 0.7030(9) 0.024(3) Uani 1 1 d . U . . .
C207 C 0.9236(9) 0.3585(7) 0.6494(8) 0.023(3) Uani 1 1 d . U . . .
C208 C 1.0740(9) 0.0823(7) 0.9778(8) 0.020(3) Uani 1 1 d . U . . .
C209 C 1.0406(8) 0.1286(6) 0.9116(8) 0.016(2) Uani 1 1 d . U . . .
C210 C 1.0380(9) 0.1916(6) 0.9285(8) 0.019(3) Uani 1 1 d . U . . .
C211 C 1.0034(9) 0.2346(6) 0.8680(8) 0.017(3) Uani 1 1 d . U . . .
C212 C 0.9701(9) 0.2160(6) 0.7869(9) 0.019(3) Uani 1 1 d . U . . .
C213 C 0.9726(9) 0.1529(7) 0.7707(8) 0.020(3) Uani 1 1 d . U . . .
C214 C 1.0067(9) 0.1095(7) 0.8307(8) 0.020(3) Uani 1 1 d . U . . .
F21 F 0.7151(5) 0.2876(4) 0.6062(5) 0.034(2) Uani 1 1 d . U . . .
F22 F 0.7980(5) 0.2026(4) 0.7109(6) 0.035(2) Uani 1 1 d . U . . .
F23 F 1.0507(5) 0.3232(4) 0.7331(6) 0.037(2) Uani 1 1 d . U . . .
F24 F 0.9656(6) 0.4098(4) 0.6323(6) 0.042(2) Uani 1 1 d . U . . .
F25 F 1.0692(5) 0.2140(4) 1.0038(5) 0.0277(19) Uani 1 1 d . U . . .
F26 F 1.0011(6) 0.2947(4) 0.8891(5) 0.030(2) Uani 1 1 d . U . . .
F27 F 0.9413(6) 0.1319(4) 0.6946(5) 0.035(2) Uani 1 1 d . U . . .
F28 F 1.0057(6) 0.0498(4) 0.8109(5) 0.030(2) Uani 1 1 d . U . . .
O1 O 0.8535(6) 0.4872(4) 0.3678(6) 0.024(2) Uani 1 1 d . U . . .
C11 C 0.8719(11) 0.5448(8) 0.3276(11) 0.038(3) Uani 0.5 1 d . U P B 1
H11A H 0.8363 0.5797 0.3434 0.045 Uiso 0.5 1 calc R U P B 1
H11B H 0.8615 0.5403 0.2661 0.045 Uiso 0.5 1 calc R U P B 1
C12 C 0.968(3) 0.5555(19) 0.361(3) 0.043(5) Uani 0.5 1 d . U P B 1
H12A H 0.9765 0.5780 0.4149 0.051 Uiso 0.5 1 calc R U P B 1
H12B H 0.9965 0.5794 0.3206 0.051 Uiso 0.5 1 calc R U P B 1
C13 C 1.0038(12) 0.4879(9) 0.3715(13) 0.048(3) Uani 0.5 1 d . U P B 1
H13A H 1.0075 0.4675 0.3175 0.058 Uiso 0.5 1 calc R U P B 1
H13B H 1.0605 0.4857 0.4086 0.058 Uiso 0.5 1 calc R U P B 1
C11' C 0.8719(11) 0.5448(8) 0.3276(11) 0.038(3) Uani 0.5 1 d . U P B 2
H11C H 0.8566 0.5814 0.3597 0.045 Uiso 0.5 1 calc R U P B 2
H11D H 0.8386 0.5470 0.2704 0.045 Uiso 0.5 1 calc R U P B 2
C12' C 0.968(3) 0.5439(19) 0.325(3) 0.044(5) Uani 0.5 1 d . U P B 2
H12C H 0.9785 0.5419 0.2667 0.053 Uiso 0.5 1 calc R U P B 2
H12D H 0.9957 0.5822 0.3514 0.053 Uiso 0.5 1 calc R U P B 2
C13' C 1.0038(12) 0.4879(9) 0.3715(13) 0.048(3) Uani 0.5 1 d . U P B 2
H13C H 1.0540 0.4992 0.4142 0.058 Uiso 0.5 1 calc R U P B 2
H13D H 1.0226 0.4567 0.3331 0.058 Uiso 0.5 1 calc R U P B 2
C14 C 0.9317(11) 0.4622(9) 0.4119(13) 0.047(4) Uani 1 1 d . U . . .
H14A H 0.9308 0.4160 0.4089 0.057 Uiso 1 1 calc R U . B 1
H14B H 0.9393 0.4748 0.4713 0.057 Uiso 1 1 calc R U . B 1
O2 O 0.7899(7) 0.2999(5) 0.3119(7) 0.036(3) Uani 1 1 d . U . . .
C21 C 0.7319(13) 0.2537(9) 0.2763(13) 0.051(4) Uani 1 1 d . U . . .
H21A H 0.7449 0.2411 0.2210 0.061 Uiso 1 1 calc R U . . .
H21B H 0.6718 0.2694 0.2693 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7437(15) 0.1986(10) 0.3365(13) 0.063(4) Uani 1 1 d . U . . .
H22A H 0.6879 0.1775 0.3388 0.075 Uiso 1 1 calc R U . . .
H22B H 0.7849 0.1677 0.3202 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7784(14) 0.2282(10) 0.4175(13) 0.062(4) Uani 1 1 d . U . . .
H23A H 0.8117 0.1981 0.4563 0.074 Uiso 1 1 calc R U . . .
H23B H 0.7318 0.2467 0.4441 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8357(13) 0.2778(9) 0.3904(12) 0.049(4) Uani 1 1 d . U . . .
H24A H 0.8451 0.3121 0.4318 0.058 Uiso 1 1 calc R U . . .
H24B H 0.8924 0.2600 0.3835 0.058 Uiso 1 1 calc R U . . .
O3 O 0.5182(15) 0.6639(10) 0.5073(13) 0.036(4) Uani 0.5 1 d . U P C 2
C31 C 0.556(2) 0.6721(16) 0.435(2) 0.035(5) Uani 0.5 1 d . U P C 2
H31A H 0.5122 0.6684 0.3841 0.042 Uiso 0.5 1 calc R U P C 2
H31B H 0.6018 0.6405 0.4326 0.042 Uiso 0.5 1 calc R U P C 2
C32 C 0.596(2) 0.7417(16) 0.4434(18) 0.036(5) Uani 0.5 1 d . U P C 2
H32A H 0.6528 0.7434 0.4234 0.043 Uiso 0.5 1 calc R U P C 2
H32B H 0.5566 0.7725 0.4121 0.043 Uiso 0.5 1 calc R U P C 2
C33 C 0.607(3) 0.7525(18) 0.533(2) 0.044(5) Uani 0.5 1 d . U P C 2
H33A H 0.6672 0.7453 0.5598 0.053 Uiso 0.5 1 calc R U P C 2
H33B H 0.5905 0.7961 0.5450 0.053 Uiso 0.5 1 calc R U P C 2
C34 C 0.551(3) 0.7100(18) 0.564(2) 0.046(5) Uani 0.5 1 d . U P C 2
H34A H 0.5832 0.6897 0.6142 0.055 Uiso 0.5 1 calc R U P C 2
H34B H 0.5025 0.7335 0.5805 0.055 Uiso 0.5 1 calc R U P C 2
O4 O 0.3966(15) 0.4894(12) 0.4520(15) 0.050(5) Uani 0.5 1 d D U P D 2
C41 C 0.362(2) 0.5334(17) 0.390(2) 0.059(6) Uani 0.5 1 d D U P D 2
H41A H 0.4051 0.5434 0.3532 0.071 Uiso 0.5 1 calc R U P D 2
H41B H 0.3457 0.5726 0.4157 0.071 Uiso 0.5 1 calc R U P D 2
C42 C 0.286(3) 0.5022(19) 0.342(3) 0.070(7) Uani 0.5 1 d D U P D 2
H42A H 0.2331 0.5267 0.3465 0.084 Uiso 0.5 1 calc R U P D 2
H42B H 0.2918 0.4993 0.2826 0.084 Uiso 0.5 1 calc R U P D 2
C43 C 0.278(3) 0.4394(19) 0.377(2) 0.066(6) Uani 0.5 1 d D U P D 2
H43A H 0.2998 0.4074 0.3410 0.079 Uiso 0.5 1 calc R U P D 2
H43B H 0.2178 0.4298 0.3815 0.079 Uiso 0.5 1 calc R U P D 2
C44 C 0.333(2) 0.4416(17) 0.460(2) 0.056(6) Uani 0.5 1 d D U P D 2
H44A H 0.2987 0.4530 0.5036 0.067 Uiso 0.5 1 calc R U P D 2
H44B H 0.3615 0.4008 0.4744 0.067 Uiso 0.5 1 calc R U P D 2
O5 O 1.172(3) 0.5352(17) 0.535(2) 0.099(8) Uani 0.5 1 d D U P . .
C51 C 1.165(4) 0.6015(19) 0.528(3) 0.097(9) Uani 0.5 1 d D U P . .
H51A H 1.1521 0.6153 0.4694 0.116 Uiso 0.5 1 calc R U P . .
H51B H 1.2178 0.6227 0.5565 0.116 Uiso 0.5 1 calc R U P . .
C52 C 1.092(4) 0.612(2) 0.572(3) 0.096(9) Uani 0.5 1 d D U P . .
H52A H 1.0982 0.6536 0.6001 0.115 Uiso 0.5 1 calc R U P . .
H52B H 1.0374 0.6129 0.5312 0.115 Uiso 0.5 1 calc R U P . .
C53 C 1.087(4) 0.564(2) 0.633(3) 0.098(9) Uani 0.5 1 d D U P . .
H53A H 1.0273 0.5484 0.6308 0.117 Uiso 0.5 1 calc R U P . .
H53B H 1.1091 0.5787 0.6903 0.117 Uiso 0.5 1 calc R U P . .
C54 C 1.143(4) 0.514(2) 0.609(3) 0.099(9) Uani 0.5 1 d D U P . .
H54A H 1.1930 0.5064 0.6540 0.118 Uiso 0.5 1 calc R U P . .
H54B H 1.1105 0.4741 0.5982 0.118 Uiso 0.5 1 calc R U P . .
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
O1M Zn1 O11 170.4(4) . . yes
O1M Zn1 O24 92.4(4) . 4_454 yes
O1M Zn1 O1 88.1(4) . . yes
O11 Zn1 O24 97.1(4) . 4_454 yes
O11 Zn1 O1 82.4(4) . . yes
O13 Zn1 O1M 93.6(4) 4_464 . yes
O13 Zn1 O11 86.4(3) 4_464 . yes
O13 Zn1 O24 85.7(4) 4_464 4_454 yes
O13 Zn1 O1 95.5(4) 4_464 . yes
O21 Zn1 O1M 89.5(4) . . yes
O21 Zn1 O11 91.6(4) . . yes
O21 Zn1 O13 172.9(4) . 4_464 yes
O21 Zn1 O24 87.8(4) . 4_454 yes
O21 Zn1 O1 91.0(4) . . yes
O24 Zn1 O1 178.7(4) 4_454 . yes
O2M Zn2 O22 175.6(4) . . yes
O2M Zn2 O23 88.7(4) . 4_454 yes
O2M Zn2 O24 88.9(4) . 4_454 yes
O2M Zn2 C208 89.5(5) . 4_454 ?
O12 Zn2 O2M 89.5(5) . . yes
O12 Zn2 O14 92.9(4) . 3_445 yes
O12 Zn2 O22 93.3(4) . . yes
O12 Zn2 O23 162.4(4) . 4_454 yes
O12 Zn2 O24 102.7(4) . 4_454 yes
O12 Zn2 C208 133.1(4) . 4_454 ?
O14 Zn2 O2M 96.2(4) 3_445 . yes
O14 Zn2 O22 87.0(4) 3_445 . yes
O14 Zn2 O23 104.7(4) 3_445 4_454 yes
O14 Zn2 O24 163.6(4) 3_445 4_454 yes
O14 Zn2 C208 133.8(4) 3_445 4_454 ?
O22 Zn2 O23 87.6(4) . 4_454 yes
O22 Zn2 O24 87.1(3) . 4_454 yes
O22 Zn2 C208 86.1(4) . 4_454 ?
O23 Zn2 O24 59.8(4) 4_454 4_454 yes
O23 Zn2 C208 29.4(4) 4_454 4_454 ?
O24 Zn2 C208 30.4(4) 4_454 4_454 ?
C21M O2M Zn2 131.3(16) . . ?
C21M O2M C24M 106(2) . . ?
C24M O2M Zn2 111.9(16) . . ?
O2M C21M H21C 110.4 . . ?
O2M C21M H21D 110.4 . . ?
O2M C21M C22M 106(3) . . ?
H21C C21M H21D 108.6 . . ?
C22M C21M H21C 110.4 . . ?
C22M C21M H21D 110.4 . . ?
C21M C22M H22C 110.1 . . ?
C21M C22M H22D 110.1 . . ?
H22C C22M H22D 108.4 . . ?
C23M C22M C21M 108(3) . . ?
C23M C22M H22C 110.1 . . ?
C23M C22M H22D 110.1 . . ?
C22M C23M H23C 112.3 . . ?
C22M C23M H23D 112.3 . . ?
C22M C23M C24M 97(3) . . ?
H23C C23M H23D 109.9 . . ?
C24M C23M H23C 112.3 . . ?
C24M C23M H23D 112.3 . . ?
O2M C24M C23M 110(2) . . ?
O2M C24M H24C 109.8 . . ?
O2M C24M H24D 109.8 . . ?
C23M C24M H24C 109.8 . . ?
C23M C24M H24D 109.8 . . ?
H24C C24M H24D 108.2 . . ?
C101 O11 Zn1 140.0(9) . . ?
C101 O12 Zn2 124.7(8) . . ?
C108 O13 Zn1 129.6(9) . 4_565 ?
C108 O14 Zn2 132.0(8) . 3 ?
O11 C101 O12 128.9(12) . . ?
O11 C101 C102 116.5(12) . . ?
O12 C101 C102 114.6(12) . . ?
C103 C102 C101 122.6(12) . . ?
C103 C102 C107 114.5(12) . . ?
C107 C102 C101 122.8(12) . . ?
C104 C103 C102 123.5(13) . . ?
C104 C103 F11 118.9(12) . . ?
F11 C103 C102 117.6(12) . . ?
C103 C104 C105 121.9(13) . . ?
C103 C104 F12 118.8(12) . . ?
F12 C104 C105 119.2(12) . . ?
C104 C105 C106 115.6(12) . . ?
C104 C105 C112 122.3(12) . . ?
C106 C105 C112 122.1(12) . . ?
C107 C106 C105 122.6(13) . . ?
F13 C106 C105 119.5(12) . . ?
F13 C106 C107 117.9(12) . . ?
C106 C107 C102 121.8(13) . . ?
F14 C107 C102 118.6(12) . . ?
F14 C107 C106 119.6(12) . . ?
O13 C108 C109 114.4(11) . . ?
O14 C108 O13 126.6(12) . . ?
O14 C108 C109 119.0(11) . . ?
C110 C109 C108 122.3(12) . . ?
C110 C109 C114 116.6(12) . . ?
C114 C109 C108 121.0(12) . . ?
C109 C110 C111 122.5(13) . . ?
C109 C110 F15 120.5(12) . . ?
F15 C110 C111 117.0(12) . . ?
C112 C111 C110 121.0(13) . . ?
F16 C111 C110 118.7(12) . . ?
F16 C111 C112 120.1(12) . . ?
C111 C112 C105 122.4(13) . . ?
C113 C112 C105 122.1(13) . . ?
C113 C112 C111 115.4(12) . . ?
C114 C113 C112 122.9(13) . . ?
F17 C113 C112 118.6(12) . . ?
F17 C113 C114 118.5(13) . . ?
C113 C114 C109 121.4(13) . . ?
F18 C114 C109 120.2(12) . . ?
F18 C114 C113 118.4(12) . . ?
C201 O21 Zn1 126.4(9) . . ?
C201 O22 Zn2 136.0(8) . . ?
C208 O23 Zn2 91.2(8) . 4 ?
Zn1 O24 Zn2 110.7(4) 4 4 ?
C208 O24 Zn1 136.1(9) . 4 ?
C208 O24 Zn2 88.6(8) . 4 ?
O21 C201 C202 117.0(12) . . ?
O22 C201 O21 130.3(12) . . ?
O22 C201 C202 112.7(11) . . ?
C203 C202 C201 120.5(12) . . ?
C207 C202 C201 121.9(13) . . ?
C207 C202 C203 117.5(13) . . ?
C204 C203 C202 121.8(13) . . ?
F21 C203 C202 118.5(12) . . ?
F21 C203 C204 119.7(13) . . ?
C203 C204 C205 121.3(14) . . ?
F22 C204 C203 118.5(12) . . ?
F22 C204 C205 120.0(12) . . ?
C204 C205 C212 120.0(13) . . ?
C206 C205 C204 116.2(12) . . ?
C206 C205 C212 123.8(12) . . ?
C205 C206 C207 122.4(13) . . ?
F23 C206 C205 118.2(12) . . ?
F23 C206 C207 119.4(13) . . ?
C202 C207 C206 120.6(13) . . ?
F24 C207 C202 120.6(12) . . ?
F24 C207 C206 118.6(12) . . ?
O23 C208 Zn2 59.4(7) . 4 ?
O23 C208 O24 120.4(13) . . ?
O23 C208 C209 120.2(12) . . ?
O24 C208 Zn2 61.0(7) . 4 ?
O24 C208 C209 119.4(12) . . ?
C209 C208 Zn2 178.1(10) . 4 ?
C210 C209 C208 121.5(12) . . ?
C210 C209 C214 117.0(12) . . ?
C214 C209 C208 121.3(12) . . ?
C209 C210 C211 121.8(12) . . ?
F25 C210 C209 121.2(12) . . ?
F25 C210 C211 117.0(11) . . ?
C210 C211 C212 121.5(12) . . ?
F26 C211 C210 118.7(11) . . ?
F26 C211 C212 119.8(11) . . ?
C211 C212 C205 120.8(12) . . ?
C213 C212 C205 122.8(12) . . ?
C213 C212 C211 116.2(12) . . ?
C212 C213 C214 122.8(13) . . ?
F27 C213 C212 119.3(12) . . ?
F27 C213 C214 117.8(12) . . ?
C213 C214 C209 120.6(13) . . ?
F28 C214 C209 120.1(12) . . ?
F28 C214 C213 119.3(12) . . ?
C11 O1 Zn1 120.2(9) . . ?
C11' O1 Zn1 120.2(9) . . ?
C14 O1 Zn1 121.2(9) . . ?
C14 O1 C11 109.2(12) . . ?
C14 O1 C11' 109.2(12) . . ?
O1 C11 H11A 111.2 . . ?
O1 C11 H11B 111.2 . . ?
O1 C11 C12 103.0(18) . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C11 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
C11 C12 C13 102(3) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C12 C13 H13A 112.5 . . ?
C12 C13 H13B 112.5 . . ?
H13A C13 H13B 110.1 . . ?
C14 C13 C12 96.0(19) . . ?
C14 C13 H13A 112.5 . . ?
C14 C13 H13B 112.5 . . ?
O1 C11' H11C 110.6 . . ?
O1 C11' H11D 110.6 . . ?
O1 C11' C12' 105.9(19) . . ?
H11C C11' H11D 108.7 . . ?
C12' C11' H11C 110.6 . . ?
C12' C11' H11D 110.6 . . ?
C11' C12' H12C 110.3 . . ?
C11' C12' H12D 110.3 . . ?
H12C C12' H12D 108.5 . . ?
C13' C12' C11' 107(3) . . ?
C13' C12' H12C 110.3 . . ?
C13' C12' H12D 110.3 . . ?
C12' C13' H13C 110.6 . . ?
C12' C13' H13D 110.6 . . ?
C12' C13' C14 105(2) . . ?
H13C C13' H13D 108.8 . . ?
C14 C13' H13C 110.6 . . ?
C14 C13' H13D 110.6 . . ?
O1 C14 C13 107.1(14) . . ?
O1 C14 C13' 107.1(14) . . ?
O1 C14 H14A 110.3 . . ?
O1 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C21 O2 C24 109.3(14) . . ?
O2 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
O2 C21 C22 106.2(15) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 C21 103.1(17) . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C22 C23 H23A 111.5 . . ?
C22 C23 H23B 111.5 . . ?
C22 C23 C24 101.1(17) . . ?
H23A C23 H23B 109.4 . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
O2 C24 C23 104.8(16) . . ?
O2 C24 H24A 110.8 . . ?
O2 C24 H24B 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C34 O3 C31 107(3) . . ?
O3 C31 H31A 110.8 . . ?
O3 C31 H31B 110.8 . . ?
O3 C31 C32 105(2) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 C31 102(3) . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 C32 106(3) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
O3 C34 C33 115(3) . . ?
O3 C34 H34A 108.6 . . ?
O3 C34 H34B 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C41 O4 C44 110(2) . . ?
O4 C41 H41A 110.8 . . ?
O4 C41 H41B 110.8 . . ?
O4 C41 C42 105(3) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 C41 109(3) . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C42 C43 C44 104(3) . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
O4 C44 C43 104(3) . . ?
O4 C44 H44A 110.9 . . ?
O4 C44 H44B 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C51 O5 C54 111(4) . . ?
O5 C51 H51A 111.7 . . ?
O5 C51 H51B 111.7 . . ?
O5 C51 C52 100(4) . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51A 111.7 . . ?
C52 C51 H51B 111.7 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110(4) . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C52 C53 C54 104(4) . . ?
H53A C53 H53B 109.0 . . ?
C54 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
O5 C54 C53 106(4) . . ?
O5 C54 H54A 110.5 . . ?
O5 C54 H54B 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
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 O1M 2.085(9) . yes
Zn1 O11 2.096(9) . yes
Zn1 O13 2.062(9) 4_464 yes
Zn1 O21 2.062(9) . yes
Zn1 O24 2.103(9) 4_454 yes
Zn1 O1 2.116(10) . yes
Zn2 O2M 2.068(11) . yes
Zn2 O12 1.995(9) . yes
Zn2 O14 2.017(8) 3_445 yes
Zn2 O22 2.094(9) . yes
Zn2 O23 2.172(10) 4_454 yes
Zn2 O24 2.207(10) 4_454 yes
Zn2 C208 2.522(13) 4_454 ?
O2M C21M 1.38(2) . ?
O2M C24M 1.48(2) . ?
C21M H21C 0.9900 . ?
C21M H21D 0.9900 . ?
C21M C22M 1.47(2) . ?
C22M H22C 0.9900 . ?
C22M H22D 0.9900 . ?
C22M C23M 1.46(2) . ?
C23M H23C 0.9900 . ?
C23M H23D 0.9900 . ?
C23M C24M 1.49(2) . ?
C24M H24C 0.9900 . ?
C24M H24D 0.9900 . ?
O11 C101 1.229(17) . ?
O12 C101 1.258(16) . ?
O13 Zn1 2.062(9) 4_565 ?
O13 C108 1.256(15) . ?
O14 Zn2 2.017(8) 3 ?
O14 C108 1.230(15) . ?
C101 C102 1.494(19) . ?
C102 C103 1.397(19) . ?
C102 C107 1.398(19) . ?
C103 C104 1.342(19) . ?
C103 F11 1.353(16) . ?
C104 C105 1.384(19) . ?
C104 F12 1.354(15) . ?
C105 C106 1.386(19) . ?
C105 C112 1.474(18) . ?
C106 C107 1.360(19) . ?
C106 F13 1.346(15) . ?
C107 F14 1.333(16) . ?
C108 C109 1.527(17) . ?
C109 C110 1.341(19) . ?
C109 C114 1.380(19) . ?
C110 C111 1.391(19) . ?
C110 F15 1.357(16) . ?
C111 C112 1.38(2) . ?
C111 F16 1.351(16) . ?
C112 C113 1.37(2) . ?
C113 C114 1.36(2) . ?
C113 F17 1.357(16) . ?
C114 F18 1.352(16) . ?
O21 C201 1.249(16) . ?
O22 C201 1.247(16) . ?
O23 Zn2 2.172(10) 4 ?
O23 C208 1.238(17) . ?
O24 Zn1 2.103(9) 4 ?
O24 Zn2 2.207(10) 4 ?
O24 C208 1.277(16) . ?
C201 C202 1.530(18) . ?
C202 C203 1.38(2) . ?
C202 C207 1.369(19) . ?
C203 C204 1.372(19) . ?
C203 F21 1.339(16) . ?
C204 C205 1.390(19) . ?
C204 F22 1.342(16) . ?
C205 C206 1.38(2) . ?
C205 C212 1.459(18) . ?
C206 C207 1.384(19) . ?
C206 F23 1.335(16) . ?
C207 F24 1.332(16) . ?
C208 Zn2 2.522(13) 4 ?
C208 C209 1.491(18) . ?
C209 C210 1.376(18) . ?
C209 C214 1.397(18) . ?
C210 C211 1.391(18) . ?
C210 F25 1.331(15) . ?
C211 C212 1.394(18) . ?
C211 F26 1.331(15) . ?
C212 C213 1.375(19) . ?
C213 C214 1.389(19) . ?
C213 F27 1.333(15) . ?
C214 F28 1.316(16) . ?
O1 C11 1.445(18) . ?
O1 C11' 1.445(18) . ?
O1 C14 1.420(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.54(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.55(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.50(2) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C11' C12' 1.51(4) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C12' C13' 1.48(4) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C13' C14 1.50(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 C21 1.40(2) . ?
O2 C24 1.44(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.52(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.48(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O3 C31 1.41(4) . ?
O3 C34 1.39(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.61(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.46(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.40(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O4 C41 1.42(2) . ?
O4 C44 1.44(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.48(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.46(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.48(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C51 1.42(3) . ?
O5 C54 1.43(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.46(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.45(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.47(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
