# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1975176'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"tetrakis(m2-Acetato')-bis((4-cyanopyridine-N)-copper(ii)) 1,4-diiodo tetrafluorobenzene"
_chemical_formula_moiety         'C3 F2 I, C10 H10 Cu N2 O4'
_chemical_formula_sum            'C13 H10 Cu F2 I N2 O4'
_chemical_formula_weight         486.67
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0657(6)
_cell_length_b                   8.1092(6)
_cell_length_c                   15.0924(12)
_cell_angle_alpha                83.5190(10)
_cell_angle_beta                 85.9190(10)
_cell_angle_gamma                67.3020(10)
_cell_volume                     792.32(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0309 after correction.
The Ratio of minimum to maximum transmission is 0.7033.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_preparation       co-crystallization
_exptl_crystal_recrystallization_method 'slow evaporation from DCM'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8787
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3500
_reflns_number_total             4198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.026
_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)+(0.0260P)²+0.3745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C5(H5), C2(H2)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.72332(3) 0.13722(2) 0.30468(2) 0.03238(6) Uani 1 1 d . . . . .
Cu1 Cu 0.59138(4) 0.50628(4) 0.07130(2) 0.01457(7) Uani 1 1 d . . . . .
N1 N 0.7519(3) 0.5344(3) 0.18307(13) 0.0183(4) Uani 1 1 d . . . . .
C4 C 1.0764(4) 0.4628(3) 0.24903(16) 0.0241(5) Uani 1 1 d . . . . .
H4 H 1.221991 0.409163 0.244932 0.029 Uiso 1 1 calc R . . . .
C1 C 0.6570(4) 0.6124(3) 0.25629(16) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.511327 0.664792 0.258732 0.027 Uiso 1 1 calc R . . . .
C5 C 0.9573(4) 0.4622(3) 0.17980(16) 0.0220(5) Uani 1 1 d . . . . .
H5 H 1.024718 0.407900 0.127674 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9757(4) 0.5444(3) 0.32449(16) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.7633(4) 0.6198(4) 0.32871(17) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.691894 0.675342 0.379934 0.034 Uiso 1 1 calc R . . . .
C6 C 1.0979(5) 0.5518(4) 0.39602(19) 0.0348(6) Uani 1 1 d . . . . .
O4 O 0.5243(3) 0.2999(2) 0.12709(11) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.6287(3) 0.7092(2) -0.00423(11) 0.0206(3) Uani 1 1 d . . . . .
O3 O 0.3205(2) 0.6708(2) 0.11037(11) 0.0213(3) Uani 1 1 d . . . . .
O1 O 0.8341(2) 0.3340(2) 0.01334(11) 0.0214(3) Uani 1 1 d . . . . .
F2 F 0.5845(3) 0.1381(3) 0.51134(12) 0.0500(5) Uani 1 1 d . . . . .
F1 F 1.2037(3) -0.0363(3) 0.33967(11) 0.0539(5) Uani 1 1 d . . . . .
C12 C 1.0988(5) -0.0156(4) 0.41890(17) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.7887(4) 0.0689(4) 0.50459(19) 0.0328(6) Uani 1 1 d . . . . .
C11 C 0.8885(4) 0.0540(4) 0.42120(17) 0.0295(6) Uani 1 1 d . . . . .
N2 N 1.1977(5) 0.5574(4) 0.4507(2) 0.0564(8) Uani 1 1 d . . . . .
C9 C 0.1663(4) 0.7205(3) 0.06180(15) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.4315(3) 0.2332(3) 0.08223(15) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.3901(4) 0.0725(3) 0.12488(17) 0.0246(5) Uani 1 1 d . . . . .
H8A H 0.481058 -0.035193 0.097225 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.246850 0.091170 0.116248 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.415557 0.057024 0.188853 0.037 Uiso 1 1 calc GR . . . .
C10 C -0.0321(4) 0.8558(3) 0.09594(17) 0.0237(5) Uani 1 1 d . . . . .
H10A H -0.044402 0.832321 0.160791 0.036 Uiso 1 1 calc GR . . . .
H10B H -0.147782 0.846128 0.067846 0.036 Uiso 1 1 calc GR . . . .
H10C H -0.033113 0.977026 0.081374 0.036 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 C11 2.080(3) . ?
Cu1 Cu1 2.6185(5) 2_665 ?
Cu1 N1 2.1779(19) . ?
Cu1 O4 1.9927(17) . ?
Cu1 O2 1.9863(16) . ?
Cu1 O3 1.9591(16) . ?
Cu1 O1 1.9678(16) . ?
N1 C1 1.340(3) . ?
N1 C5 1.338(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C3 1.390(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(3) . ?
C5 H5 0.9500 . ?
C3 C2 1.385(4) . ?
C3 C6 1.450(4) . ?
C2 H2 0.9500 . ?
C6 N2 1.139(4) . ?
O4 C7 1.265(3) . ?
O2 C7 1.256(3) 2_665 ?
O3 C9 1.263(3) . ?
O1 C9 1.263(3) 2_665 ?
F2 C13 1.332(3) . ?
F1 C12 1.353(3) . ?
C12 C13 1.380(4) 2_756 ?
C12 C11 1.370(4) . ?
C13 C11 1.392(4) . ?
C9 C10 1.508(3) . ?
C7 C8 1.509(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
N1 Cu1 Cu1 174.92(5) . 2_665 ?
O4 Cu1 Cu1 87.64(5) . 2_665 ?
O4 Cu1 N1 97.40(7) . . ?
O2 Cu1 Cu1 81.23(5) . 2_665 ?
O2 Cu1 N1 93.73(7) . . ?
O2 Cu1 O4 168.86(7) . . ?
O3 Cu1 Cu1 85.69(5) . 2_665 ?
O3 Cu1 N1 94.98(7) . . ?
O3 Cu1 O4 89.36(7) . . ?
O3 Cu1 O2 89.37(7) . . ?
O3 Cu1 O1 168.79(7) . . ?
O1 Cu1 Cu1 83.23(5) . 2_665 ?
O1 Cu1 N1 96.21(7) . . ?
O1 Cu1 O4 88.50(7) . . ?
O1 Cu1 O2 90.61(7) . . ?
C1 N1 Cu1 123.80(16) . . ?
C5 N1 Cu1 117.76(15) . . ?
C5 N1 C1 118.4(2) . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.8(2) . . ?
C3 C4 H4 121.1 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C4 C3 C6 118.5(2) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 C6 121.8(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
N2 C6 C3 178.3(4) . . ?
C7 O4 Cu1 119.16(15) . . ?
C7 O2 Cu1 127.22(15) 2_665 . ?
C9 O3 Cu1 121.77(15) . . ?
C9 O1 Cu1 124.23(15) 2_665 . ?
F1 C12 C13 117.6(3) . 2_756 ?
F1 C12 C11 120.0(2) . . ?
C11 C12 C13 122.4(2) . 2_756 ?
F2 C13 C12 119.4(2) . 2_756 ?
F2 C13 C11 120.5(3) . . ?
C12 C13 C11 120.1(3) 2_756 . ?
C12 C11 I1 121.4(2) . . ?
C12 C11 C13 117.6(2) . . ?
C13 C11 I1 121.0(2) . . ?
O3 C9 O1 125.0(2) . 2_665 ?
O3 C9 C10 117.5(2) . . ?
O1 C9 C10 117.5(2) 2_665 . ?
O4 C7 C8 118.0(2) . . ?
O2 C7 O4 124.7(2) 2_665 . ?
O2 C7 C8 117.3(2) 2_665 . ?
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 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2011038'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Di-coper(II) tetra-acetate 1,4-diiodo tetrafluorobenzene'
_chemical_formula_moiety         '4(C3 F2 I), C10 H20 Cu2 O10'
_chemical_formula_sum            'C22 H20 Cu2 F8 I4 O10'
_chemical_formula_weight         1231.06
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4000(5)
_cell_length_b                   15.2947(9)
_cell_length_c                   30.1955(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.020(2)
_cell_angle_gamma                90
_cell_volume                     3391.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.736
_cell_measurement_theta_min      2.719
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1737 before and 0.0970 after correction. The Ratio of minimum to maximum transmission is 0.7065. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3907
_reflns_number_total             6134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.076
_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)+(0.0712P)²+52.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9551(7)
 0.0449(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O00G-H00G
 0.85 with sigma of 0.01
 O00K-H00K
 0.85 with sigma of 0.01
 C015-H00G
 1.914904 with sigma of 0.02
 Cu05-H00G
 2.785195 with sigma of 0.02
 C017-H00K
 1.91592 with sigma of 0.02
 Cu06-H00K
 2.788988 with sigma of 0.02
4.a Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,
 H01H,H01I), C015(H01J,H01K,H01L), C017(H01M,H01N,H01O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I001 I 0.89487(17) -0.02858(9) 0.60830(4) 0.0504(4) Uani 1 1 d . . . . .
I002 I 0.40573(19) 0.28613(10) 0.60506(4) 0.0585(4) Uani 1 1 d . . . . .
I3 I 0.6532(2) 0.19744(11) 0.39531(4) 0.0699(5) Uani 1 1 d . . . . .
I4 I 0.1336(2) 0.55536(13) 0.39750(5) 0.0821(5) Uani 1 1 d . . . . .
Cu05 Cu 0.4031(2) 0.33537(11) 0.74406(6) 0.0222(4) Uani 1 1 d D . . . .
Cu06 Cu 0.1035(2) 0.41581(11) 0.75484(6) 0.0225(4) Uani 1 1 d D . . . .
O2 O 0.0749(14) 0.3315(7) 0.8019(3) 0.033(3) Uani 1 1 d . . . . .
O1 O -0.0163(13) 0.3302(6) 0.7105(3) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.3370(15) 0.2627(7) 0.7933(3) 0.035(3) Uani 1 1 d . . . . .
O4 O 0.5237(13) 0.4231(7) 0.7872(4) 0.035(3) Uani 1 1 d . . . . .
O00B O 0.2616(13) 0.4875(7) 0.7978(3) 0.035(3) Uani 1 1 d . . . . .
O00C O 0.4241(15) 0.4196(7) 0.6953(3) 0.037(3) Uani 1 1 d . . . . .
F11 F 0.495(2) 0.1091(7) 0.5566(4) 0.078(4) Uani 1 1 d . . . . .
O00E O 0.1697(14) 0.4905(7) 0.7065(3) 0.035(3) Uani 1 1 d . . . . .
F17 F 0.8958(18) -0.1589(7) 0.5267(4) 0.072(4) Uani 1 1 d . . . . .
O00G O 0.6530(13) 0.2706(6) 0.7347(4) 0.037(3) Uani 1 1 d D . . . .
H00G H 0.740(8) 0.288(5) 0.721(4) 0.055 Uiso 1 1 d DR . . . .
F15 F 0.038(2) 0.6706(8) 0.4788(5) 0.093(5) Uani 1 1 d . . . . .
O00I O 0.2463(14) 0.2619(7) 0.7020(4) 0.038(3) Uani 1 1 d . . . . .
F12 F 0.548(2) 0.3769(7) 0.4419(4) 0.075(4) Uani 1 1 d . . . . .
O00K O -0.1454(13) 0.4825(7) 0.7643(4) 0.037(3) Uani 1 1 d D . . . .
H00K H -0.222(11) 0.471(7) 0.783(4) 0.056 Uiso 1 1 d DR . . . .
F10 F 0.5920(19) 0.0758(7) 0.4764(4) 0.076(4) Uani 1 1 d . . . . .
C00M C 0.955(2) -0.0111(10) 0.5440(5) 0.030(4) Uani 1 1 d . . . . .
C00N C 0.436(2) 0.4799(11) 0.8047(5) 0.032(4) Uani 1 1 d . . . . .
C00O C 0.513(3) 0.1771(12) 0.5287(6) 0.043(4) Uani 1 1 d . . . . .
C00P C 0.539(3) 0.3085(13) 0.4701(5) 0.053(5) Uani 1 1 d . . . . .
F13 F 0.4493(19) 0.4098(7) 0.5218(4) 0.074(4) Uani 1 1 d . . . . .
C00R C 0.060(3) 0.5208(13) 0.4580(5) 0.047(5) Uani 1 1 d . . . . .
C00S C 0.199(2) 0.2751(9) 0.8123(5) 0.028(4) Uani 1 1 d . . . . .
F16 F 1.024(2) 0.1381(8) 0.5564(4) 0.085(4) Uani 1 1 d . . . . .
C00U C 0.079(2) 0.2720(10) 0.6942(5) 0.034(4) Uani 1 1 d . . . . .
C00V C 0.949(2) -0.0790(11) 0.5147(6) 0.042(4) Uani 1 1 d . . . . .
F14 F 0.069(2) 0.3734(8) 0.4423(5) 0.094(5) Uani 1 1 d . . . . .
C00X C 0.485(3) 0.3278(12) 0.5104(5) 0.042(4) Uani 1 1 d . . . . .
C00Y C 0.473(2) 0.2620(12) 0.5424(6) 0.044(4) Uani 1 1 d . . . . .
C00Z C 0.541(2) 0.5438(11) 0.8358(5) 0.047(5) Uani 1 1 d . . . . .
H00A H 0.667834 0.524869 0.841751 0.070 Uiso 1 1 calc GR . . . .
H00B H 0.487053 0.546336 0.863853 0.070 Uiso 1 1 calc GR . . . .
H00C H 0.535442 0.601871 0.821954 0.070 Uiso 1 1 calc GR . . . .
C010 C -0.026(2) 0.2084(12) 0.6617(6) 0.048(5) Uani 1 1 d . . . . .
H01A H -0.113107 0.175309 0.677182 0.072 Uiso 1 1 calc GR . . . .
H01B H 0.059056 0.167880 0.650072 0.072 Uiso 1 1 calc GR . . . .
H01C H -0.092522 0.241083 0.636886 0.072 Uiso 1 1 calc GR . . . .
C011 C 0.306(2) 0.4776(10) 0.6869(6) 0.037(4) Uani 1 1 d . . . . .
C012 C 0.173(3) 0.2168(11) 0.8502(6) 0.046(4) Uani 1 1 d . . . . .
H01D H 0.126048 0.250876 0.873801 0.069 Uiso 1 1 calc GR . . . .
H01E H 0.289542 0.190274 0.861809 0.069 Uiso 1 1 calc GR . . . .
H01F H 0.085502 0.170788 0.839936 0.069 Uiso 1 1 calc GR . . . .
C013 C 0.343(2) 0.5388(10) 0.6502(5) 0.042(4) Uani 1 1 d . . . . .
H01G H 0.459819 0.568381 0.658518 0.063 Uiso 1 1 calc GR . . . .
H01H H 0.245677 0.582438 0.645380 0.063 Uiso 1 1 calc GR . . . .
H01I H 0.348350 0.505524 0.622621 0.063 Uiso 1 1 calc GR . . . .
C014 C 0.017(3) 0.5841(15) 0.4884(8) 0.065(6) Uani 1 1 d . . . . .
C015 C 0.709(3) 0.1955(12) 0.7612(7) 0.059(6) Uani 1 1 d D . . . .
H01J H 0.793429 0.160436 0.745971 0.089 Uiso 1 1 calc GR . . . .
H01K H 0.601881 0.160183 0.765496 0.089 Uiso 1 1 calc GR . . . .
H01L H 0.769579 0.214402 0.790290 0.089 Uiso 1 1 calc GR . . . .
C016 C 0.579(2) 0.2248(12) 0.4569(6) 0.040(4) Uani 1 1 d . . . . .
C017 C -0.206(3) 0.5541(13) 0.7358(7) 0.066(6) Uani 1 1 d D . . . .
H01M H -0.270737 0.531618 0.707952 0.099 Uiso 1 1 calc GR . . . .
H01N H -0.099973 0.588219 0.729247 0.099 Uiso 1 1 calc GR . . . .
H01O H -0.287041 0.591423 0.750771 0.099 Uiso 1 1 calc GR . . . .
C018 C 0.562(3) 0.1584(12) 0.4876(6) 0.044(4) Uani 1 1 d . . . . .
C019 C 1.007(2) 0.0678(11) 0.5283(6) 0.044(5) Uani 1 1 d . . . . .
C01A C 0.039(3) 0.4345(14) 0.4722(7) 0.061(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I001 C00M 2.062(14) . ?
I002 C00Y 2.047(18) . ?
I3 C016 2.045(16) . ?
I4 C00R 2.038(18) . ?
Cu05 Cu06 2.590(2) . ?
Cu05 O3 1.965(9) . ?
Cu05 O4 2.003(11) . ?
Cu05 O00C 1.978(10) . ?
Cu05 O00G 2.147(9) . ?
Cu05 O00I 1.965(10) . ?
Cu06 O2 1.950(9) . ?
Cu06 O1 2.000(10) . ?
Cu06 O00B 1.971(10) . ?
Cu06 O00E 1.963(10) . ?
Cu06 O00K 2.155(9) . ?
O2 C00S 1.271(18) . ?
O1 C00U 1.270(18) . ?
O3 C00S 1.246(17) . ?
O4 C00N 1.241(18) . ?
O00B C00N 1.287(18) . ?
O00C C011 1.252(18) . ?
F11 C00O 1.356(19) . ?
O00E C011 1.242(18) . ?
F17 C00V 1.35(2) . ?
O00G H00G 0.855(10) . ?
O00G C015 1.433(18) . ?
F15 C014 1.37(2) . ?
O00I C00U 1.245(19) . ?
F12 C00P 1.36(2) . ?
O00K H00K 0.853(10) . ?
O00K C017 1.428(19) . ?
F10 C018 1.33(2) . ?
C00M C00V 1.36(2) . ?
C00M C019 1.37(2) . ?
C00N C00Z 1.50(2) . ?
C00O C00Y 1.41(3) . ?
C00O C018 1.36(2) . ?
C00P C00X 1.36(2) . ?
C00P C016 1.38(3) . ?
F13 C00X 1.34(2) . ?
C00R C014 1.40(3) . ?
C00R C01A 1.40(3) . ?
C00S C012 1.480(19) . ?
F16 C019 1.366(19) . ?
C00U C010 1.52(2) . ?
C00V C019 1.39(2) 3_756 ?
F14 C01A 1.34(2) . ?
C00X C00Y 1.41(2) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C013 1.50(2) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 C01A 1.34(3) 3_566 ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 C018 1.39(2) . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?

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 Cu05 Cu06 83.0(3) . . ?
O3 Cu05 O4 91.1(4) . . ?
O3 Cu05 O00C 169.0(5) . . ?
O3 Cu05 O00G 97.9(4) . . ?
O4 Cu05 Cu06 85.4(3) . . ?
O4 Cu05 O00G 94.2(4) . . ?
O00C Cu05 Cu06 86.0(3) . . ?
O00C Cu05 O4 88.8(5) . . ?
O00C Cu05 O00G 93.1(4) . . ?
O00G Cu05 Cu06 179.1(3) . . ?
O00I Cu05 Cu06 84.6(3) . . ?
O00I Cu05 O3 89.0(5) . . ?
O00I Cu05 O4 169.9(4) . . ?
O00I Cu05 O00C 89.1(5) . . ?
O00I Cu05 O00G 95.8(4) . . ?
O2 Cu06 Cu05 87.0(3) . . ?
O2 Cu06 O1 88.6(5) . . ?
O2 Cu06 O00B 89.8(5) . . ?
O2 Cu06 O00E 170.6(4) . . ?
O2 Cu06 O00K 92.6(4) . . ?
O1 Cu06 Cu05 85.5(3) . . ?
O1 Cu06 O00K 94.7(4) . . ?
O00B Cu06 Cu05 84.2(3) . . ?
O00B Cu06 O1 169.6(4) . . ?
O00B Cu06 O00K 95.6(4) . . ?
O00E Cu06 Cu05 83.6(3) . . ?
O00E Cu06 O1 90.8(4) . . ?
O00E Cu06 O00B 89.1(5) . . ?
O00E Cu06 O00K 96.8(4) . . ?
O00K Cu06 Cu05 179.6(3) . . ?
C00S O2 Cu06 119.3(8) . . ?
C00U O1 Cu06 119.9(10) . . ?
C00S O3 Cu05 123.8(10) . . ?
C00N O4 Cu05 122.1(10) . . ?
C00N O00B Cu06 124.0(10) . . ?
C011 O00C Cu05 119.6(10) . . ?
C011 O00E Cu06 123.4(10) . . ?
Cu05 O00G H00G 129(2) . . ?
C015 O00G Cu05 119.4(9) . . ?
C015 O00G H00G 110(2) . . ?
C00U O00I Cu05 123.3(9) . . ?
Cu06 O00K H00K 129(2) . . ?
C017 O00K Cu06 119.4(10) . . ?
C017 O00K H00K 111(2) . . ?
C00V C00M I001 121.4(12) . . ?
C00V C00M C019 115.8(14) . . ?
C019 C00M I001 122.8(11) . . ?
O4 C00N O00B 124.0(14) . . ?
O4 C00N C00Z 117.7(14) . . ?
O00B C00N C00Z 118.3(15) . . ?
F11 C00O C00Y 118.9(15) . . ?
F11 C00O C018 117.5(16) . . ?
C018 C00O C00Y 123.5(17) . . ?
F12 C00P C00X 115.9(18) . . ?
F12 C00P C016 120.3(15) . . ?
C00X C00P C016 123.8(18) . . ?
C014 C00R I4 121.1(16) . . ?
C014 C00R C01A 114.1(17) . . ?
C01A C00R I4 124.8(14) . . ?
O2 C00S C012 116.1(13) . . ?
O3 C00S O2 126.7(12) . . ?
O3 C00S C012 117.2(15) . . ?
O1 C00U C010 115.8(15) . . ?
O00I C00U O1 126.7(14) . . ?
O00I C00U C010 117.5(14) . . ?
F17 C00V C00M 120.2(15) . . ?
F17 C00V C019 118.3(15) . 3_756 ?
C00M C00V C019 121.5(16) . 3_756 ?
C00P C00X C00Y 120.7(18) . . ?
F13 C00X C00P 121.6(16) . . ?
F13 C00X C00Y 117.7(15) . . ?
C00O C00Y I002 121.6(12) . . ?
C00O C00Y C00X 115.1(16) . . ?
C00X C00Y I002 123.3(13) . . ?
C00N C00Z H00A 109.5 . . ?
C00N C00Z H00B 109.5 . . ?
C00N C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
C00U C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O00C C011 C013 113.7(14) . . ?
O00E C011 O00C 127.3(15) . . ?
O00E C011 C013 119.0(14) . . ?
C00S C012 H01D 109.5 . . ?
C00S C012 H01E 109.5 . . ?
C00S C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C011 C013 H01G 109.5 . . ?
C011 C013 H01H 109.5 . . ?
C011 C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
F15 C014 C00R 120(2) . . ?
C01A C014 F15 117(2) 3_566 . ?
C01A C014 C00R 124(2) 3_566 . ?
O00G C015 H01J 109.5 . . ?
O00G C015 H01K 109.5 . . ?
O00G C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00P C016 I3 122.8(13) . . ?
C00P C016 C018 116.3(15) . . ?
C018 C016 I3 120.9(13) . . ?
O00K C017 H01M 109.5 . . ?
O00K C017 H01N 109.5 . . ?
O00K C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
F10 C018 C00O 119.9(16) . . ?
F10 C018 C016 119.5(15) . . ?
C00O C018 C016 120.6(17) . . ?
C00M C019 C00V 122.7(15) . 3_756 ?
F16 C019 C00M 119.2(15) . . ?
F16 C019 C00V 118.0(15) . 3_756 ?
F14 C01A C00R 114.6(19) . . ?
F14 C01A C014 123(2) . 3_566 ?
C014 C01A C00R 122.0(18) 3_566 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9551(7)
2 0.0449(7)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2009937'
loop_
_audit_author_name
_audit_author_address
'Ivan Skabitsky'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'1,4-diiodo-tetrafluorobenzene acetic acid solvate'
_chemical_formula_moiety         'C6 F4 I2, 2(C2 H4 O2)'
_chemical_formula_sum            'C10 H8 F4 I2 O4'
_chemical_formula_weight         521.96
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1477(5)
_cell_length_b                   4.3981(2)
_cell_length_c                   11.0800(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.4220(10)
_cell_angle_gamma                90
_cell_volume                     731.98(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7546
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.83
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8437.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14318
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.325
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.880
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2421
_reflns_number_total             2678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.152
_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)+(0.0028P)²+0.8357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.71520(2) 0.23949(3) 0.46648(2) 0.01608(5) Uani 1 1 d . . . . .
F1 F 0.52599(7) 0.4096(2) 0.32523(10) 0.0173(2) Uani 1 1 d . . . . .
F2 F 0.36191(7) 0.2159(3) 0.34240(10) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.99919(10) 0.7795(4) 0.37734(15) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.89878(9) 0.4522(3) 0.43111(14) 0.0246(3) Uani 1 1 d . . . . .
C4 C 0.51437(11) 0.2056(4) 0.41184(15) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.42898(11) 0.1075(4) 0.42209(15) 0.0123(3) Uani 1 1 d . . . . .
C3 C 0.58738(11) 0.0979(4) 0.48881(15) 0.0123(3) Uani 1 1 d . . . . .
C1 C 0.92018(12) 0.6471(5) 0.36188(18) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.86045(13) 0.7583(5) 0.25295(18) 0.0235(4) Uani 1 1 d . . . . .
H2A H 0.8553 0.9801 0.2568 0.035 Uiso 1 1 calc GR . . . .
H2B H 0.8014 0.6664 0.2517 0.035 Uiso 1 1 calc GR . . . .
H2C H 0.8855 0.7012 0.1789 0.035 Uiso 1 1 calc GR . . . .
H2 H 1.026(2) 0.710(7) 0.436(3) 0.054(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 C3 2.0787(16) . ?
F1 C4 1.3420(19) . ?
F2 C5 1.3444(19) . ?
O2 C1 1.322(2) . ?
O2 H2 0.78(3) . ?
O1 C1 1.222(2) . ?
C4 C5 1.382(2) . ?
C4 C3 1.390(2) . ?
C5 C3 1.384(2) 3_656 ?
C3 C5 1.384(2) 3_656 ?
C1 C2 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
C1 O2 H2 107(2) . . ?
F1 C4 C5 118.56(15) . . ?
F1 C4 C3 119.95(15) . . ?
C5 C4 C3 121.49(15) . . ?
F2 C5 C4 118.12(15) . . ?
F2 C5 C3 120.67(15) . 3_656 ?
C4 C5 C3 121.21(15) . 3_656 ?
C4 C3 I1 120.30(12) . . ?
C5 C3 I1 122.40(12) 3_656 . ?
C5 C3 C4 117.29(15) 3_656 . ?
O2 C1 C2 113.85(18) . . ?
O1 C1 O2 122.47(18) . . ?
O1 C1 C2 123.68(17) . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetic acid'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2018160'
loop_
_audit_author_name
_audit_author_address
'Ivan Skabitsky'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Di-coper(II) tetra-acetate 1,4-diiodo tetrafluorobenzene methanol solvate'
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7053(3)
_cell_length_b                   14.5425(5)
_cell_length_c                   15.3896(5)
_cell_angle_alpha                90.1910(10)
_cell_angle_beta                 98.1120(10)
_cell_angle_gamma                97.8980(10)
_cell_volume                     1909.97(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.314
_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_absorpt_special_details   ?
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8055
_reflns_number_total             10634
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.128
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.039
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
