#------------------------------------------------------------------------------
#$Date: 2020-09-02 04:18:03 +0300 (Wed, 02 Sep 2020) $
#$Revision: 255789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241158.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_7241158
loop_
_publ_author_name
'Torubaev, Yury'
'Skabitskiy, Ivan V.'
_publ_section_title
;
 New Supramolecular Heterosynthon
 [C-I∙∙∙O=C(carboxylate)] at Work: Engineering of the
 Copper Acetates Cocrystals.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01093F
_journal_year                    2020
_chemical_formula_moiety         '4(C3 F2 I), 2(C5 H10 Cu O5), 2(C H4 O)'
_chemical_formula_sum            'C24 H28 Cu2 F8 I4 O12'
_chemical_formula_weight         1295.14
_chemical_name_systematic
'Di-coper(II) tetra-acetate 1,4-diiodo tetrafluorobenzene methanol solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-19
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.1910(10)
_cell_angle_beta                 98.1120(10)
_cell_angle_gamma                97.8980(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7053(3)
_cell_length_b                   14.5425(5)
_cell_length_c                   15.3896(5)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.56
_cell_volume                     1909.97(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30709
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_min         2.386
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.437
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0478 after correction. The Ratio of minimum to maximum transmission is 0.7256. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       needle
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.128
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10634
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0490
_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)+(0.0368P)²+3.6452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8055
_reflns_number_total             10634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01093f2.cif
_cod_data_source_block           2_CCDC2
_cod_database_code               7241158
_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_max   0.809
_shelx_estimated_absorpt_t_min   0.314
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 O11-H11
 0.85 with sigma of 0.01
 C5-H5
 1.898011 with sigma of 0.02
 Cu1-H5
 2.760451 with sigma of 0.02
 C11-H11
 1.894854 with sigma of 0.02
 Cu2-H11
 2.757623 with sigma of 0.02
 I4-C24 \\sim I4A-C24
 with sigma of 0.02
3. Others
 Sof(I4A)=1-FVAR(1)
 Sof(I4)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C)
4.b Idealised tetrahedral OH refined as rotating group:
 O6(H6), O12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I3 I 0.25128(4) 0.96001(2) 0.80032(2) 0.02610(8) Uani 1 1 d . . . . .
I1 I 0.62163(4) 0.53568(2) 0.69896(2) 0.02732(8) Uani 1 1 d . . . . .
I2 I 0.87451(4) 0.46242(2) 0.29654(2) 0.02990(9) Uani 1 1 d . . . . .
I4 I 1.2384(3) 1.0245(4) 1.20285(14) 0.0307(4) Uani 0.69(2) 1 d D . P A 1
Cu1 Cu 0.12627(6) 0.48722(4) 0.96847(3) 0.01895(12) Uani 1 1 d D . . . .
Cu2 Cu -0.35238(6) 1.01500(4) 0.53055(4) 0.02166(13) Uani 1 1 d D . . . .
F5 F 0.3355(4) 0.82918(19) 0.9622(2) 0.0433(8) Uani 1 1 d . . . . .
F7 F 0.7800(4) 0.8495(2) 0.9615(2) 0.0436(8) Uani 1 1 d . . . . .
O3 O 0.0820(4) 0.5896(2) 0.8885(2) 0.0260(7) Uani 1 1 d . . . . .
F3 F 0.8480(4) 0.3341(2) 0.4650(2) 0.0447(9) Uani 1 1 d . . . . .
F6 F 0.5338(4) 0.8578(2) 1.1110(2) 0.0444(9) Uani 1 1 d . . . . .
F1 F 0.6655(5) 0.6652(2) 0.5345(2) 0.0509(10) Uani 1 1 d . . . . .
O5 O 0.3306(4) 0.4464(2) 0.9248(2) 0.0299(8) Uani 1 1 d D . . . .
H5 H 0.411(3) 0.4828(15) 0.914(3) 0.045 Uiso 1 1 d DR . . . .
F8 F 0.9689(4) 0.8588(2) 1.1134(2) 0.0470(8) Uani 1 1 d . . . . .
O4 O -0.1357(4) 0.6116(2) 0.9429(2) 0.0261(7) Uani 1 1 d . . . . .
F4 F 0.7392(5) 0.3598(2) 0.6152(2) 0.0495(9) Uani 1 1 d . . . . .
O1 O 0.2363(4) 0.5785(2) 1.0571(2) 0.0274(7) Uani 1 1 d . . . . .
O7 O -0.3244(4) 0.9250(2) 0.4420(2) 0.0306(8) Uani 1 1 d . . . . .
O9 O -0.4002(4) 0.9128(2) 0.6106(2) 0.0338(8) Uani 1 1 d . . . . .
F2 F 0.7713(5) 0.6384(2) 0.3831(2) 0.0545(10) Uani 1 1 d . . . . .
O6 O 0.5405(4) 0.5810(2) 0.8701(2) 0.0302(8) Uani 1 1 d . . . . .
H6 H 0.6285 0.5798 0.9002 0.045 Uiso 1 1 calc GR . . . .
O11 O -0.1073(4) 1.0567(2) 0.5746(3) 0.0341(9) Uani 1 1 d D . . . .
H11 H -0.040(3) 1.0196(14) 0.588(3) 0.051 Uiso 1 1 d DR . . . .
O2 O 0.0173(4) 0.6000(2) 1.1111(2) 0.0300(8) Uani 1 1 d . . . . .
O10 O -0.6551(4) 0.8872(2) 0.5585(2) 0.0283(8) Uani 1 1 d . . . . .
O12 O 0.0638(4) 0.9182(3) 0.6292(2) 0.0331(8) Uani 1 1 d . . . . .
H12 H 0.1379 0.9165 0.5999 0.050 Uiso 1 1 calc GR . . . .
O8 O -0.5801(4) 0.8998(3) 0.3897(2) 0.0343(9) Uani 1 1 d . . . . .
C19 C 0.3957(6) 0.9844(3) 0.9204(3) 0.0237(10) Uani 1 1 d . . . . .
C13 C 0.6979(5) 0.5134(3) 0.5793(3) 0.0234(10) Uani 1 1 d . . . . .
C3 C -0.0336(5) 0.6322(3) 0.8930(3) 0.0217(9) Uani 1 1 d . . . . .
C16 C 0.8104(5) 0.4850(3) 0.4195(3) 0.0238(10) Uani 1 1 d . . . . .
C24 C 1.0999(6) 1.0047(4) 1.0803(3) 0.0274(11) Uani 1 1 d D . . . .
C9 C -0.5347(6) 0.8685(3) 0.6077(3) 0.0228(10) Uani 1 1 d . . . . .
C1 C 0.1624(6) 0.6183(3) 1.1083(3) 0.0244(10) Uani 1 1 d . . . . .
C17 C 0.8011(6) 0.4168(3) 0.4805(3) 0.0275(11) Uani 1 1 d . . . . .
C14 C 0.7109(6) 0.5824(3) 0.5188(3) 0.0293(11) Uani 1 1 d . . . . .
C23 C 0.9877(6) 0.9290(3) 1.0579(3) 0.0274(10) Uani 1 1 d . . . . .
C18 C 0.7458(6) 0.4298(3) 0.5583(3) 0.0270(10) Uani 1 1 d . . . . .
C22 C 0.8891(6) 0.9246(3) 0.9792(3) 0.0285(11) Uani 1 1 d . . . . .
C21 C 0.5178(6) 0.9292(3) 1.0569(3) 0.0257(10) Uani 1 1 d . . . . .
C20 C 0.4171(6) 0.9144(3) 0.9794(3) 0.0268(10) Uani 1 1 d . . . . .
C15 C 0.7644(6) 0.5689(3) 0.4406(3) 0.0284(11) Uani 1 1 d . . . . .
C7 C -0.4406(6) 0.8836(3) 0.3903(3) 0.0249(10) Uani 1 1 d . . . . .
C4 C -0.0465(6) 0.7165(3) 0.8366(3) 0.0321(11) Uani 1 1 d . . . . .
H4A H 0.0403 0.7654 0.8572 0.048 Uiso 1 1 calc GR . . . .
H4B H -0.1463 0.7391 0.8407 0.048 Uiso 1 1 calc GR . . . .
H4C H -0.0420 0.6995 0.7754 0.048 Uiso 1 1 calc GR . . . .
C12 C -0.0421(7) 0.8336(4) 0.6148(4) 0.0367(12) Uani 1 1 d . . . . .
H12A H -0.0973 0.8311 0.5546 0.055 Uiso 1 1 calc GR . . . .
H12B H -0.1183 0.8309 0.6562 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.0167 0.7807 0.6238 0.055 Uiso 1 1 calc GR . . . .
C10 C -0.5527(7) 0.7876(3) 0.6671(3) 0.0329(12) Uani 1 1 d . . . . .
H10A H -0.5134 0.7348 0.6423 0.049 Uiso 1 1 calc GR . . . .
H10B H -0.6636 0.7706 0.6728 0.049 Uiso 1 1 calc GR . . . .
H10C H -0.4928 0.8045 0.7251 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.4842(6) 0.6663(4) 0.8882(4) 0.0349(12) Uani 1 1 d . . . . .
H6A H 0.3895 0.6720 0.8470 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.5650 0.7188 0.8814 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.4597 0.6664 0.9484 0.052 Uiso 1 1 calc GR . . . .
C8 C -0.4142(7) 0.8118(4) 0.3269(3) 0.0350(12) Uani 1 1 d . . . . .
H8A H -0.3100 0.8277 0.3094 0.053 Uiso 1 1 calc GR . . . .
H8B H -0.4940 0.8094 0.2749 0.053 Uiso 1 1 calc GR . . . .
H8C H -0.4212 0.7511 0.3546 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.3266(7) 0.3600(4) 0.8785(4) 0.0369(13) Uani 1 1 d D . . . .
H5A H 0.3079 0.3698 0.8151 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.2422 0.3146 0.8950 0.055 Uiso 1 1 calc GR . . . .
H5C H 0.4271 0.3365 0.8938 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.2528(6) 0.6935(3) 1.1693(3) 0.0329(12) Uani 1 1 d . . . . .
H2A H 0.3512 0.6735 1.1963 0.049 Uiso 1 1 calc GR . . . .
H2B H 0.1906 0.7061 1.2152 0.049 Uiso 1 1 calc GR . . . .
H2C H 0.2756 0.7500 1.1363 0.049 Uiso 1 1 calc GR . . . .
C11 C -0.0478(7) 1.1454(4) 0.6169(4) 0.0406(14) Uani 1 1 d D . . . .
H11A H -0.1159 1.1911 0.5953 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.0585 1.1655 0.6038 0.061 Uiso 1 1 calc GR . . . .
H11C H -0.0452 1.1399 0.6806 0.061 Uiso 1 1 calc GR . . . .
I4A I 1.2355(6) 0.9932(15) 1.2037(3) 0.0382(16) Uani 0.31(2) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'
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
O3 Cu1 Cu1 86.16(10) . 2_567 ?
O3 Cu1 O5 101.78(14) . . ?
O3 Cu1 O4 169.64(14) . 2_567 ?
O5 Cu1 Cu1 171.56(10) . 2_567 ?
O4 Cu1 Cu1 83.48(10) 2_567 2_567 ?
O4 Cu1 O5 88.57(14) 2_567 . ?
O1 Cu1 Cu1 86.04(10) . 2_567 ?
O1 Cu1 O3 89.38(14) . . ?
O1 Cu1 O5 96.79(14) . . ?
O1 Cu1 O4 89.90(14) . 2_567 ?
O2 Cu1 Cu1 83.59(10) 2_567 2_567 ?
O2 Cu1 O3 89.88(15) 2_567 . ?
O2 Cu1 O5 93.49(14) 2_567 . ?
O2 Cu1 O4 88.96(15) 2_567 2_567 ?
O2 Cu1 O1 169.62(14) 2_567 . ?
O7 Cu2 Cu2 86.45(10) . 2_476 ?
O7 Cu2 O9 89.75(16) . . ?
O7 Cu2 O11 96.09(15) . . ?
O7 Cu2 O10 89.32(15) . 2_476 ?
O9 Cu2 Cu2 85.50(10) . 2_476 ?
O9 Cu2 O11 101.09(15) . . ?
O9 Cu2 O10 169.66(14) . 2_476 ?
O11 Cu2 Cu2 172.92(11) . 2_476 ?
O10 Cu2 Cu2 84.16(10) 2_476 2_476 ?
O10 Cu2 O11 89.25(14) 2_476 . ?
O8 Cu2 Cu2 83.25(10) 2_476 2_476 ?
O8 Cu2 O7 169.70(14) 2_476 . ?
O8 Cu2 O9 89.38(17) 2_476 . ?
O8 Cu2 O11 94.15(14) 2_476 . ?
O8 Cu2 O10 89.69(16) 2_476 2_476 ?
C3 O3 Cu1 121.3(3) . . ?
Cu1 O5 H5 126.1(16) . . ?
C5 O5 Cu1 122.2(3) . . ?
C5 O5 H5 108.0(16) . . ?
C3 O4 Cu1 124.0(3) . 2_567 ?
C1 O1 Cu1 121.1(3) . . ?
C7 O7 Cu2 121.3(3) . . ?
C9 O9 Cu2 122.3(3) . . ?
C6 O6 H6 109.5 . . ?
Cu2 O11 H11 125.1(16) . . ?
C11 O11 Cu2 122.5(3) . . ?
C11 O11 H11 108.5(16) . . ?
C1 O2 Cu1 124.4(3) . 2_567 ?
C9 O10 Cu2 123.1(3) . 2_476 ?
C12 O12 H12 109.5 . . ?
C7 O8 Cu2 125.4(3) . 2_476 ?
C21 C19 I3 121.7(4) 2_677 . ?
C20 C19 I3 121.8(3) . . ?
C20 C19 C21 116.5(4) . 2_677 ?
C14 C13 I1 121.6(3) . . ?
C14 C13 C18 116.5(4) . . ?
C18 C13 I1 121.8(3) . . ?
O3 C3 C4 117.2(4) . . ?
O4 C3 O3 125.0(4) . . ?
O4 C3 C4 117.8(4) . . ?
C17 C16 I2 122.2(3) . . ?
C17 C16 C15 116.9(4) . . ?
C15 C16 I2 120.7(4) . . ?
C23 C24 I4 123.8(4) . . ?
C23 C24 C22 117.7(4) . 2_777 ?
C23 C24 I4A 113.1(6) . . ?
C22 C24 I4 118.3(4) 2_777 . ?
C22 C24 I4A 129.2(6) 2_777 . ?
O9 C9 O10 124.8(4) . . ?
O9 C9 C10 116.9(4) . . ?
O10 C9 C10 118.2(4) . . ?
O1 C1 C2 118.0(4) . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 117.2(4) . . ?
F3 C17 C16 119.9(4) . . ?
F3 C17 C18 118.3(4) . . ?
C16 C17 C18 121.8(4) . . ?
F1 C14 C13 119.8(4) . . ?
F1 C14 C15 118.3(4) . . ?
C15 C14 C13 121.9(4) . . ?
F8 C23 C24 120.6(5) . . ?
F8 C23 C22 118.4(5) . . ?
C24 C23 C22 120.9(5) . . ?
F4 C18 C13 119.7(4) . . ?
F4 C18 C17 118.8(4) . . ?
C17 C18 C13 121.5(4) . . ?
F7 C22 C24 120.2(4) . 2_777 ?
F7 C22 C23 118.3(5) . . ?
C23 C22 C24 121.4(5) . 2_777 ?
F6 C21 C19 119.6(4) . 2_677 ?
F6 C21 C20 118.8(4) . . ?
C20 C21 C19 121.6(4) . 2_677 ?
F5 C20 C19 119.7(4) . . ?
F5 C20 C21 118.3(4) . . ?
C21 C20 C19 121.9(4) . . ?
F2 C15 C16 119.4(4) . . ?
F2 C15 C14 119.2(4) . . ?
C14 C15 C16 121.4(4) . . ?
O7 C7 C8 119.3(4) . . ?
O8 C7 O7 123.5(4) . . ?
O8 C7 C8 117.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O12 C12 H12A 109.5 . . ?
O12 C12 H12B 109.5 . . ?
O12 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O11 C11 H11A 109.5 . . ?
O11 C11 H11B 109.5 . . ?
O11 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
I3 C19 2.083(5) . ?
I1 C13 2.083(5) . ?
I2 C16 2.084(5) . ?
I4 C24 2.087(5) . ?
Cu1 Cu1 2.5957(11) 2_567 ?
Cu1 O3 1.978(3) . ?
Cu1 O5 2.143(3) . ?
Cu1 O4 1.987(3) 2_567 ?
Cu1 O1 1.952(3) . ?
Cu1 O2 1.947(3) 2_567 ?
Cu2 Cu2 2.5859(11) 2_476 ?
Cu2 O7 1.950(3) . ?
Cu2 O9 1.972(3) . ?
Cu2 O11 2.147(3) . ?
Cu2 O10 1.980(3) 2_476 ?
Cu2 O8 1.945(3) 2_476 ?
F5 C20 1.347(5) . ?
F7 C22 1.345(6) . ?
O3 C3 1.262(6) . ?
F3 C17 1.352(5) . ?
F6 C21 1.343(5) . ?
F1 C14 1.349(5) . ?
O5 H5 0.856(9) . ?
O5 C5 1.436(6) . ?
F8 C23 1.341(6) . ?
O4 Cu1 1.987(3) 2_567 ?
O4 C3 1.261(6) . ?
F4 C18 1.346(6) . ?
O1 C1 1.270(6) . ?
O7 C7 1.272(6) . ?
O9 C9 1.251(6) . ?
F2 C15 1.347(6) . ?
O6 H6 0.8400 . ?
O6 C6 1.435(6) . ?
O11 H11 0.856(9) . ?
O11 C11 1.439(6) . ?
O2 Cu1 1.947(3) 2_567 ?
O2 C1 1.261(6) . ?
O10 Cu2 1.980(3) 2_476 ?
O10 C9 1.265(5) . ?
O12 H12 0.8400 . ?
O12 C12 1.429(6) . ?
O8 Cu2 1.945(3) 2_476 ?
O8 C7 1.267(6) . ?
C19 C21 1.389(6) 2_677 ?
C19 C20 1.382(7) . ?
C13 C14 1.375(7) . ?
C13 C18 1.389(6) . ?
C3 C4 1.512(6) . ?
C16 C17 1.371(7) . ?
C16 C15 1.386(7) . ?
C24 C23 1.375(7) . ?
C24 C22 1.382(7) 2_777 ?
C24 I4A 2.110(8) . ?
C9 C10 1.497(7) . ?
C1 C2 1.498(6) . ?
C17 C18 1.374(7) . ?
C14 C15 1.373(7) . ?
C23 C22 1.378(7) . ?
C22 C24 1.382(7) 2_777 ?
C21 C19 1.389(6) 2_677 ?
C21 C20 1.373(7) . ?
C7 C8 1.490(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
