#------------------------------------------------------------------------------
#$Date: 2021-05-29 08:15:51 +0300 (Sat, 29 May 2021) $
#$Revision: 265612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243843
loop_
_publ_author_name
'Purdy, Andrew P.'
'Butcher, Ray J.'
_publ_section_title
;
 Tetrakis[μ₂-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(μ₃-2-methylpropan-2-olato)octacopper(I)
;
_journal_coeditor_code           ZN2004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              668
_journal_page_last               671
_journal_paper_doi               10.1107/S2056989021005429
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu8 (C4 H9 O)4 (C4 F9 O)4]'
_chemical_formula_moiety         'C32 H36 Cu8 F36 O8'
_chemical_formula_sum            'C32 H36 Cu8 F36 O8'
_chemical_formula_weight         1740.93
_chemical_name_systematic
Tetrakis[μ₂-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(μ₃-2-methylpropan-2-olato)octacopper(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.0040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3302(2)
_cell_length_b                   19.5926(5)
_cell_length_c                   13.1516(3)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.61
_cell_volume                     2612.88(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.335
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         12618
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0398
_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)+(0.0408P)²+4.7990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                9717
_reflns_number_total             12618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zn2004sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243843
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.36569(2) 0.48167(2) 0.44719(2) 0.01322(5) Uani d 1 . .
Cu Cu2 0.50985(2) 0.37115(2) 0.53468(2) 0.01558(5) Uani d 1 . .
Cu Cu3 0.67148(3) 0.38356(2) 0.39516(2) 0.01552(5) Uani d 1 . .
Cu Cu4 0.54489(2) 0.50343(2) 0.32457(2) 0.01505(5) Uani d 1 . .
C C6 0.5539(8) 0.2154(3) 0.4265(7) 0.0348(14) Uani d 0.74(3) A 1
F F1 0.5195(10) 0.2498(4) 0.3398(6) 0.0482(16) Uani d 0.74(3) A 1
F F2 0.4463(6) 0.2130(3) 0.4711(10) 0.0458(16) Uani d 0.74(3) A 1
F F3 0.5820(9) 0.1514(3) 0.4055(8) 0.0457(17) Uani d 0.74(3) A 1
C C6A 0.569(2) 0.2219(11) 0.402(2) 0.039(3) Uani d 0.26(3) A 2
F F1A 0.548(2) 0.2606(11) 0.3199(19) 0.048(3) Uani d 0.26(3) A 2
F F2A 0.4536(16) 0.2137(10) 0.433(2) 0.046(3) Uani d 0.26(3) A 2
F F3A 0.6044(18) 0.1603(9) 0.373(2) 0.046(3) Uani d 0.26(3) A 2
F F4 0.5764(2) 0.24802(10) 0.65140(18) 0.0449(5) Uani d 1 . .
F F5 0.6632(2) 0.15454(9) 0.61016(19) 0.0458(5) Uani d 1 . .
F F6 0.78728(19) 0.23828(10) 0.67233(15) 0.0408(4) Uani d 1 . .
F F7 0.84303(18) 0.17070(9) 0.48863(17) 0.0418(5) Uani d 1 . .
F F8 0.89770(17) 0.27610(9) 0.51149(19) 0.0429(5) Uani d 1 . .
F F9 0.7930(3) 0.24249(13) 0.36435(18) 0.0603(7) Uani d 1 . .
F F10 0.8330(3) 0.33139(11) 0.2327(2) 0.0556(6) Uani d 1 . .
F F11 0.93598(18) 0.42150(13) 0.29185(16) 0.0502(6) Uani d 1 . .
F F12 0.9025(2) 0.39975(13) 0.12788(16) 0.0472(5) Uani d 1 . .
F F13 0.8467(2) 0.53540(11) 0.18854(17) 0.0468(5) Uani d 1 . .
F F14 0.7351(2) 0.49850(11) 0.04494(14) 0.0411(4) Uani d 1 . .
F F15 0.6371(2) 0.54858(11) 0.15382(17) 0.0465(5) Uani d 1 . .
F F16 0.50493(19) 0.43350(13) 0.09123(16) 0.0505(6) Uani d 1 . .
F F17 0.5644(2) 0.34473(12) 0.18442(16) 0.0525(6) Uani d 1 . .
F F18 0.6462(2) 0.36536(12) 0.04940(15) 0.0488(5) Uani d 1 . .
O O1 0.35045(14) 0.41607(8) 0.54527(12) 0.0150(2) Uani d 1 . .
O O2 0.65525(14) 0.32124(7) 0.50039(12) 0.0155(3) Uani d 1 . .
O O3 0.68844(15) 0.44984(8) 0.29561(11) 0.0165(3) Uani d 1 . .
O O4 0.38626(14) 0.54477(7) 0.34687(11) 0.0139(2) Uani d 1 . .
C C1 0.22828(19) 0.37709(11) 0.53597(18) 0.0178(4) Uani d 1 . .
C C2 0.2449(3) 0.32974(15) 0.6293(2) 0.0303(5) Uani d 1 . .
H H2A 0.317793 0.298079 0.627315 0.045 Uiso calc 1 . .
H H2B 0.163328 0.303840 0.627592 0.045 Uiso calc 1 . .
H H2C 0.264175 0.356809 0.693052 0.045 Uiso calc 1 . .
C C3 0.2035(2) 0.33683(13) 0.4354(2) 0.0263(5) Uani d 1 . .
H H3A 0.278294 0.306346 0.433756 0.039 Uiso calc 1 . .
H H3B 0.193375 0.368419 0.376656 0.039 Uiso calc 1 . .
H H3C 0.122870 0.309737 0.430963 0.039 Uiso calc 1 . .
C C4 0.1165(2) 0.42778(13) 0.5378(2) 0.0229(4) Uani d 1 . .
H H4A 0.104906 0.456535 0.475715 0.034 Uiso calc 1 . .
H H4B 0.138111 0.456534 0.599653 0.034 Uiso calc 1 . .
H H4C 0.034607 0.402801 0.539074 0.034 Uiso calc 1 . .
C C5 0.6712(2) 0.25132(11) 0.49893(19) 0.0203(4) Uani d 1 . .
C C7 0.6734(3) 0.22204(13) 0.6093(2) 0.0307(5) Uani d 1 . .
C C8 0.8043(3) 0.23447(14) 0.4662(2) 0.0309(5) Uani d 1 . .
C C9 0.7179(2) 0.43721(12) 0.19933(16) 0.0185(4) Uani d 1 . .
C C10 0.8520(3) 0.39842(17) 0.2129(2) 0.0328(6) Uani d 1 . .
C C11 0.7320(3) 0.50577(14) 0.1441(2) 0.0279(5) Uani d 1 . .
C C12 0.6092(3) 0.39317(16) 0.1314(2) 0.0306(5) Uani d 1 . .
C C13 0.2764(2) 0.55606(11) 0.26043(16) 0.0177(3) Uani d 1 . .
C C14 0.3218(3) 0.60780(16) 0.1893(2) 0.0296(5) Uani d 1 . .
H H14A 0.397446 0.589458 0.163124 0.044 Uiso calc 1 . .
H H14B 0.347723 0.650043 0.227719 0.044 Uiso calc 1 . .
H H14C 0.249709 0.617393 0.130988 0.044 Uiso calc 1 . .
C C15 0.1606(2) 0.58315(12) 0.30501(18) 0.0216(4) Uani d 1 . .
H H15A 0.187194 0.624869 0.344617 0.032 Uiso calc 1 . .
H H15B 0.133394 0.548669 0.350682 0.032 Uiso calc 1 . .
H H15C 0.086657 0.593322 0.248369 0.032 Uiso calc 1 . .
C C16 0.2385(3) 0.48899(14) 0.2039(2) 0.0273(5) Uani d 1 . .
H H16A 0.315517 0.469958 0.180408 0.041 Uiso calc 1 . .
H H16B 0.167918 0.497218 0.143911 0.041 Uiso calc 1 . .
H H16C 0.207776 0.456652 0.250932 0.041 Uiso calc 1 . .
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O4 . . 177.42(7) y
O1 Cu1 Cu4 . . 133.09(5) ?
O4 Cu1 Cu4 . . 44.45(4) ?
O1 Cu1 Cu2 . . 43.35(4) ?
O4 Cu1 Cu2 . . 134.21(5) ?
Cu4 Cu1 Cu2 . . 89.771(10) ?
O1 Cu1 Cu1 . 3_666 92.20(5) ?
O4 Cu1 Cu1 . 3_666 86.98(4) ?
Cu4 Cu1 Cu1 . 3_666 63.468(10) ?
Cu2 Cu1 Cu1 . 3_666 66.971(10) ?
O1 Cu1 Cu4 . 3_666 54.33(5) ?
O4 Cu1 Cu4 . 3_666 126.65(5) ?
Cu4 Cu1 Cu4 . 3_666 117.900(10) ?
Cu2 Cu1 Cu4 . 3_666 67.494(9) ?
Cu1 Cu1 Cu4 3_666 3_666 54.432(9) ?
O1 Cu2 O2 . . 170.02(7) y
O1 Cu2 O4 . 3_666 85.40(6) y
O2 Cu2 O4 . 3_666 103.39(6) y
O1 Cu2 Cu3 . . 131.48(5) ?
O2 Cu2 Cu3 . . 43.67(5) ?
O4 Cu2 Cu3 3_666 . 96.99(4) ?
O1 Cu2 Cu1 . . 42.03(5) ?
O2 Cu2 Cu1 . . 133.53(5) ?
O4 Cu2 Cu1 3_666 . 82.49(4) ?
Cu3 Cu2 Cu1 . . 90.025(11) ?
O3 Cu3 O2 . . 176.74(7) y
O3 Cu3 Cu2 . . 133.20(5) ?
O2 Cu3 Cu2 . . 44.85(4) ?
O3 Cu3 Cu4 . . 43.77(5) ?
O2 Cu3 Cu4 . . 134.27(5) ?
Cu2 Cu3 Cu4 . . 89.459(10) ?
O4 Cu4 O3 . . 171.27(7) y
O4 Cu4 O1 . 3_666 83.99(6) y
O3 Cu4 O1 . 3_666 103.85(6) y
O4 Cu4 Cu1 . . 42.97(4) ?
O3 Cu4 Cu1 . . 132.47(5) ?
O1 Cu4 Cu1 3_666 . 86.87(4) ?
O4 Cu4 Cu3 . . 132.66(5) ?
O3 Cu4 Cu3 . . 42.69(5) ?
O1 Cu4 Cu3 3_666 . 101.37(4) ?
Cu1 Cu4 Cu3 . . 89.976(11) ?
O4 Cu4 Cu1 . 3_666 85.04(4) ?
O3 Cu4 Cu1 . 3_666 98.69(5) ?
O1 Cu4 Cu1 3_666 3_666 38.27(4) ?
Cu1 Cu4 Cu1 . 3_666 62.100(10) ?
Cu3 Cu4 Cu1 . 3_666 73.077(9) ?
F1 C6 F3 . . 109.7(5) ?
F1 C6 F2 . . 106.6(5) ?
F3 C6 F2 . . 106.7(5) ?
F1 C6 C5 . . 110.4(5) ?
F3 C6 C5 . . 112.2(5) ?
F2 C6 C5 . . 111.0(5) ?
F1A C6A F3A . . 107.8(15) ?
F1A C6A F2A . . 107.6(15) ?
F3A C6A F2A . . 106.6(15) ?
F1A C6A C5 . . 115.6(16) ?
F3A C6A C5 . . 112.1(15) ?
F2A C6A C5 . . 106.7(15) ?
C1 O1 Cu1 . . 119.50(12) ?
C1 O1 Cu2 . . 120.00(13) ?
Cu1 O1 Cu2 . . 94.63(7) ?
C1 O1 Cu4 . 3_666 131.39(12) ?
Cu1 O1 Cu4 . 3_666 87.39(6) ?
Cu2 O1 Cu4 . 3_666 94.44(6) ?
C5 O2 Cu3 . . 127.43(15) ?
C5 O2 Cu2 . . 127.62(14) ?
Cu3 O2 Cu2 . . 91.48(6) ?
C9 O3 Cu3 . . 125.64(14) ?
C9 O3 Cu4 . . 126.58(13) ?
Cu3 O3 Cu4 . . 93.54(7) ?
C13 O4 Cu1 . . 118.57(12) ?
C13 O4 Cu4 . . 120.57(12) ?
Cu1 O4 Cu4 . . 92.58(6) ?
C13 O4 Cu2 . 3_666 126.23(12) ?
Cu1 O4 Cu2 . 3_666 95.43(6) ?
Cu4 O4 Cu2 . 3_666 95.84(6) ?
O1 C1 C3 . . 110.11(18) ?
O1 C1 C2 . . 106.79(17) ?
C3 C1 C2 . . 111.1(2) ?
O1 C1 C4 . . 107.63(17) ?
C3 C1 C4 . . 110.42(19) ?
C2 C1 C4 . . 110.7(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O2 C5 C8 . . 109.21(19) ?
O2 C5 C7 . . 109.5(2) ?
C8 C5 C7 . . 108.9(2) ?
O2 C5 C6 . . 112.1(3) ?
C8 C5 C6 . . 111.2(4) ?
C7 C5 C6 . . 105.9(4) ?
O2 C5 C6A . . 107.8(8) ?
C8 C5 C6A . . 100.8(9) ?
C7 C5 C6A . . 120.0(10) ?
F5 C7 F4 . . 108.0(2) ?
F5 C7 F6 . . 107.0(2) ?
F4 C7 F6 . . 107.0(3) ?
F5 C7 C5 . . 112.9(3) ?
F4 C7 C5 . . 111.6(2) ?
F6 C7 C5 . . 110.1(2) ?
F8 C8 F7 . . 108.6(2) ?
F8 C8 F9 . . 107.4(3) ?
F7 C8 F9 . . 107.4(2) ?
F8 C8 C5 . . 110.7(2) ?
F7 C8 C5 . . 112.6(2) ?
F9 C8 C5 . . 109.9(2) ?
O3 C9 C11 . . 109.37(19) ?
O3 C9 C12 . . 111.40(18) ?
C11 C9 C12 . . 109.5(2) ?
O3 C9 C10 . . 109.20(18) ?
C11 C9 C10 . . 108.4(2) ?
C12 C9 C10 . . 108.9(2) ?
F11 C10 F12 . . 111.0(3) ?
F11 C10 F10 . . 106.3(3) ?
F12 C10 F10 . . 106.0(3) ?
F11 C10 C9 . . 111.4(2) ?
F12 C10 C9 . . 112.3(2) ?
F10 C10 C9 . . 109.6(2) ?
F15 C11 F14 . . 108.9(2) ?
F15 C11 F13 . . 107.0(3) ?
F14 C11 F13 . . 106.8(2) ?
F15 C11 C9 . . 111.7(2) ?
F14 C11 C9 . . 113.1(2) ?
F13 C11 C9 . . 108.9(2) ?
F17 C12 F18 . . 108.6(3) ?
F17 C12 F16 . . 107.0(2) ?
F18 C12 F16 . . 104.6(2) ?
F17 C12 C9 . . 112.7(2) ?
F18 C12 C9 . . 114.0(2) ?
F16 C12 C9 . . 109.4(2) ?
O4 C13 C14 . . 107.23(17) ?
O4 C13 C16 . . 109.77(18) ?
C14 C13 C16 . . 110.9(2) ?
O4 C13 C15 . . 107.65(17) ?
C14 C13 C15 . . 111.3(2) ?
C16 C13 C15 . . 109.89(19) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.8488(15) y
Cu1 O4 . 1.8496(15) y
Cu1 Cu4 . 2.7108(4) y
Cu1 Cu2 . 2.7526(3) y
Cu1 Cu1 3_666 2.9452(5) y
Cu1 Cu4 3_666 2.9816(4) y
Cu2 O1 . 1.8956(14) y
Cu2 O2 . 1.9168(15) y
Cu2 O4 3_666 2.3779(15) y
Cu2 Cu3 . 2.7172(4) y
Cu3 O3 . 1.8758(16) y
Cu3 O2 . 1.8770(15) y
Cu3 Cu4 . 2.7612(4) y
Cu4 O4 . 1.9001(14) y
Cu4 O3 . 1.9137(15) y
Cu4 O1 3_666 2.4248(15) y
C6 F1 . 1.314(6) ?
C6 F3 . 1.329(6) ?
C6 F2 . 1.353(7) ?
C6 C5 . 1.558(7) ?
C6A F1A . 1.302(16) ?
C6A F3A . 1.335(17) ?
C6A F2A . 1.342(16) ?
C6A C5 . 1.60(2) ?
F4 C7 . 1.335(3) ?
F5 C7 . 1.327(3) ?
F6 C7 . 1.342(3) ?
F7 C8 . 1.328(3) ?
F8 C8 . 1.316(4) ?
F9 C8 . 1.332(4) ?
F10 C10 . 1.360(4) ?
F11 C10 . 1.301(4) ?
F12 C10 . 1.321(3) ?
F13 C11 . 1.348(4) ?
F14 C11 . 1.319(3) ?
F15 C11 . 1.315(3) ?
F16 C12 . 1.359(4) ?
F17 C12 . 1.313(4) ?
F18 C12 . 1.328(3) ?
O1 C1 . 1.460(2) ?
O2 C5 . 1.380(2) ?
O3 C9 . 1.380(3) ?
O4 C13 . 1.461(2) ?
C1 C3 . 1.519(3) ?
C1 C2 . 1.522(3) ?
C1 C4 . 1.527(3) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 C8 . 1.553(4) ?
C5 C7 . 1.556(4) ?
C9 C11 . 1.547(3) ?
C9 C12 . 1.556(3) ?
C9 C10 . 1.560(3) ?
C13 C14 . 1.513(3) ?
C13 C16 . 1.524(3) ?
C13 C15 . 1.525(3) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3A F2 . 0.98 2.51 3.457(7) 163.8 yes
C3 H3A F2A . 0.98 2.56 3.539(18) 172.5 yes
C14 H14A F15 . 0.98 2.63 3.571(3) 161.7 yes
C14 H14B F4 3_666 0.98 2.58 3.554(4) 173.0 yes
C15 H15A O2 3_666 0.98 2.58 3.438(3) 146.3 yes
C15 H15C F3A 2 0.98 2.64 3.581(18) 161.0 yes
C16 H16A F16 . 0.98 2.57 3.536(3) 170.0 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu4 Cu1 O1 C1 . . . . -125.98(13) ?
Cu2 Cu1 O1 C1 . . . . -128.47(17) ?
Cu1 Cu1 O1 C1 3_666 . . . 179.20(14) ?
Cu4 Cu1 O1 C1 3_666 . . . 137.28(16) ?
Cu4 Cu1 O1 Cu2 . . . . 2.49(10) ?
Cu1 Cu1 O1 Cu2 3_666 . . . -52.33(5) ?
Cu4 Cu1 O1 Cu2 3_666 . . . -94.24(6) ?
Cu4 Cu1 O1 Cu4 . . . 3_666 96.74(6) ?
Cu2 Cu1 O1 Cu4 . . . 3_666 94.24(6) ?
Cu1 Cu1 O1 Cu4 3_666 . . 3_666 41.91(3) ?
O4 Cu2 O1 C1 3_666 . . . -148.00(15) ?
Cu3 Cu2 O1 C1 . . . . 116.72(13) ?
Cu1 Cu2 O1 C1 . . . . 128.12(17) ?
O4 Cu2 O1 Cu1 3_666 . . . 83.88(6) ?
Cu3 Cu2 O1 Cu1 . . . . -11.39(9) ?
O4 Cu2 O1 Cu4 3_666 . . 3_666 -3.86(5) ?
Cu3 Cu2 O1 Cu4 . . . 3_666 -99.13(5) ?
Cu1 Cu2 O1 Cu4 . . . 3_666 -87.74(6) ?
Cu2 Cu3 O2 C5 . . . . 142.06(19) ?
Cu4 Cu3 O2 C5 . . . . 144.91(14) ?
Cu4 Cu3 O2 Cu2 . . . . 2.85(9) ?
Cu2 Cu3 O3 C9 . . . . -143.51(14) ?
Cu4 Cu3 O3 C9 . . . . -141.18(19) ?
Cu2 Cu3 O3 Cu4 . . . . -2.33(10) ?
Cu4 Cu1 O4 C13 . . . . 127.18(16) ?
Cu2 Cu1 O4 C13 . . . . 128.10(12) ?
Cu1 Cu1 O4 C13 3_666 . . . -178.62(14) ?
Cu4 Cu1 O4 C13 3_666 . . . -138.56(12) ?
Cu2 Cu1 O4 Cu4 . . . . 0.92(9) ?
Cu1 Cu1 O4 Cu4 3_666 . . . 54.20(5) ?
Cu4 Cu1 O4 Cu4 3_666 . . . 94.26(6) ?
Cu4 Cu1 O4 Cu2 . . . 3_666 -96.12(6) ?
Cu2 Cu1 O4 Cu2 . . . 3_666 -95.20(6) ?
Cu1 Cu1 O4 Cu2 3_666 . . 3_666 -41.92(4) ?
Cu4 Cu1 O4 Cu2 3_666 . . 3_666 -1.86(7) ?
Cu1 O1 C1 C3 . . . . 61.2(2) ?
Cu2 O1 C1 C3 . . . . -54.5(2) ?
Cu4 O1 C1 C3 3_666 . . . 176.65(14) ?
Cu1 O1 C1 C2 . . . . -178.04(16) ?
Cu2 O1 C1 C2 . . . . 66.3(2) ?
Cu4 O1 C1 C2 3_666 . . . -62.6(2) ?
Cu1 O1 C1 C4 . . . . -59.2(2) ?
Cu2 O1 C1 C4 . . . . -174.88(14) ?
Cu4 O1 C1 C4 3_666 . . . 56.2(2) ?
Cu3 O2 C5 C8 . . . . 50.8(2) ?
Cu2 O2 C5 C8 . . . . 179.87(16) ?
Cu3 O2 C5 C7 . . . . 169.91(15) ?
Cu2 O2 C5 C7 . . . . -61.0(2) ?
Cu3 O2 C5 C6 . . . . -72.9(5) ?
Cu2 O2 C5 C6 . . . . 56.3(5) ?
Cu3 O2 C5 C6A . . . . -57.9(10) ?
Cu2 O2 C5 C6A . . . . 71.2(10) ?
F1 C6 C5 O2 . . . . 42.4(6) ?
F3 C6 C5 O2 . . . . 165.1(4) ?
F2 C6 C5 O2 . . . . -75.6(5) ?
F1 C6 C5 C8 . . . . -80.1(5) ?
F3 C6 C5 C8 . . . . 42.6(5) ?
F2 C6 C5 C8 . . . . 161.9(4) ?
F1 C6 C5 C7 . . . . 161.7(4) ?
F3 C6 C5 C7 . . . . -75.5(5) ?
F2 C6 C5 C7 . . . . 43.7(4) ?
F1A C6A C5 O2 . . . . 35.3(16) ?
F3A C6A C5 O2 . . . . 159.3(10) ?
F2A C6A C5 O2 . . . . -84.4(13) ?
F1A C6A C5 C8 . . . . -79.1(14) ?
F3A C6A C5 C8 . . . . 44.9(13) ?
F2A C6A C5 C8 . . . . 161.2(11) ?
F1A C6A C5 C7 . . . . 161.5(11) ?
F3A C6A C5 C7 . . . . -74.5(14) ?
F2A C6A C5 C7 . . . . 41.9(15) ?
O2 C5 C7 F5 . . . . 168.0(2) ?
C8 C5 C7 F5 . . . . -72.7(3) ?
C6 C5 C7 F5 . . . . 46.9(4) ?
C6A C5 C7 F5 . . . . 42.5(9) ?
O2 C5 C7 F4 . . . . 46.1(3) ?
C8 C5 C7 F4 . . . . 165.4(2) ?
C6 C5 C7 F4 . . . . -74.9(4) ?
C6A C5 C7 F4 . . . . -79.4(9) ?
O2 C5 C7 F6 . . . . -72.5(2) ?
C8 C5 C7 F6 . . . . 46.8(3) ?
C6 C5 C7 F6 . . . . 166.4(3) ?
C6A C5 C7 F6 . . . . 162.0(9) ?
O2 C5 C8 F8 . . . . 41.7(3) ?
C7 C5 C8 F8 . . . . -77.8(3) ?
C6 C5 C8 F8 . . . . 165.9(4) ?
C6A C5 C8 F8 . . . . 155.1(10) ?
O2 C5 C8 F7 . . . . 163.5(2) ?
C7 C5 C8 F7 . . . . 44.0(3) ?
C6 C5 C8 F7 . . . . -72.3(4) ?
C6A C5 C8 F7 . . . . -83.1(10) ?
O2 C5 C8 F9 . . . . -76.8(3) ?
C7 C5 C8 F9 . . . . 163.7(2) ?
C6 C5 C8 F9 . . . . 47.4(4) ?
C6A C5 C8 F9 . . . . 36.6(10) ?
Cu3 O3 C9 C11 . . . . -176.25(15) ?
Cu4 O3 C9 C11 . . . . 54.9(2) ?
Cu3 O3 C9 C12 . . . . 62.5(2) ?
Cu4 O3 C9 C12 . . . . -66.3(2) ?
Cu3 O3 C9 C10 . . . . -57.8(2) ?
Cu4 O3 C9 C10 . . . . 173.43(17) ?
O3 C9 C10 F11 . . . . -38.9(3) ?
C11 C9 C10 F11 . . . . 80.2(3) ?
C12 C9 C10 F11 . . . . -160.7(2) ?
O3 C9 C10 F12 . . . . -164.0(2) ?
C11 C9 C10 F12 . . . . -44.9(3) ?
C12 C9 C10 F12 . . . . 74.2(3) ?
O3 C9 C10 F10 . . . . 78.5(3) ?
C11 C9 C10 F10 . . . . -162.4(2) ?
C12 C9 C10 F10 . . . . -43.3(3) ?
O3 C9 C11 F15 . . . . -44.5(3) ?
C12 C9 C11 F15 . . . . 77.9(3) ?
C10 C9 C11 F15 . . . . -163.5(2) ?
O3 C9 C11 F14 . . . . -167.8(2) ?
C12 C9 C11 F14 . . . . -45.5(3) ?
C10 C9 C11 F14 . . . . 73.2(3) ?
O3 C9 C11 F13 . . . . 73.6(2) ?
C12 C9 C11 F13 . . . . -164.1(2) ?
C10 C9 C11 F13 . . . . -45.4(3) ?
O3 C9 C12 F17 . . . . -39.8(3) ?
C11 C9 C12 F17 . . . . -161.0(2) ?
C10 C9 C12 F17 . . . . 80.7(3) ?
O3 C9 C12 F18 . . . . -164.2(2) ?
C11 C9 C12 F18 . . . . 74.7(3) ?
C10 C9 C12 F18 . . . . -43.7(3) ?
O3 C9 C12 F16 . . . . 79.1(3) ?
C11 C9 C12 F16 . . . . -42.0(3) ?
C10 C9 C12 F16 . . . . -160.4(2) ?
Cu1 O4 C13 C14 . . . . -178.10(16) ?
Cu4 O4 C13 C14 . . . . -65.7(2) ?
Cu2 O4 C13 C14 3_666 . . . 59.7(2) ?
Cu1 O4 C13 C16 . . . . -57.5(2) ?
Cu4 O4 C13 C16 . . . . 54.9(2) ?
Cu2 O4 C13 C16 3_666 . . . -179.71(14) ?
Cu1 O4 C13 C15 . . . . 62.1(2) ?
Cu4 O4 C13 C15 . . . . 174.48(14) ?
Cu2 O4 C13 C15 3_666 . . . -60.1(2) ?

_cod_database_fobs_code 2243843
