#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210333.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_7210333
loop_
_publ_author_name
'Itoh, Takahiro'
'Kondo, Mio'
'Kanaike, Mari'
'Masaoka, Shigeyuki'
_publ_section_title
;
 Arene--perfluoroarene interactions for crystal engineering of metal
 complexes: Controlled self-assembly of paddle-wheel dimers
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6122
_journal_paper_doi               10.1039/c3ce40777b
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C68 H32 Cu2 F20 O10'
_chemical_formula_sum            'C68 H32 Cu2 F20 O10'
_chemical_formula_weight         1516.02
_chemical_name_systematic
;
Cu_2_L1_4
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-01T17:16:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.5050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0904(5)
_cell_length_b                   26.7064(2)
_cell_length_c                   17.9565(8)
_cell_measurement_reflns_used    12394
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      3.01
_cell_measurement_wavelength     0.71073
_cell_volume                     4271.7(3)
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33173
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platet
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.042
_platon_squeeze_details
;
;
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1401P)²+3.1549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                6213
_reflns_number_total             7682
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40777b.txt
_cod_data_source_block           Cu_2_L1_4
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7210333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1448(4) 0.31539(13) 0.3279(2) 0.0330(7) Uani 1 1 d . . .
C2 C 0.0679(4) 0.35212(13) 0.3696(2) 0.0330(7) Uani 1 1 d . . .
C3 C 0.1101(4) 0.35676(14) 0.4477(2) 0.0382(8) Uani 1 1 d . . .
H3 H 0.1894 0.3368 0.4751 0.046 Uiso 1 1 calc R . .
C4 C 0.0357(5) 0.39086(16) 0.4863(2) 0.0448(9) Uani 1 1 d . . .
H4 H 0.0638 0.394 0.5399 0.054 Uiso 1 1 calc R . .
C5 C -0.0798(4) 0.42012(14) 0.4458(2) 0.0391(8) Uani 1 1 d . . .
C6 C -0.1211(4) 0.41506(15) 0.3672(2) 0.0400(8) Uani 1 1 d . . .
H6 H -0.199 0.4353 0.3394 0.048 Uiso 1 1 calc R . .
C7 C -0.0501(4) 0.38103(14) 0.3298(2) 0.0363(8) Uani 1 1 d . . .
H7 H -0.0811 0.377 0.2764 0.044 Uiso 1 1 calc R . .
C8 C -0.1576(5) 0.45606(16) 0.4834(2) 0.0461(10) Uani 1 1 d . . .
C9 C -0.2292(5) 0.48637(16) 0.5107(2) 0.0475(10) Uani 1 1 d . . .
C10 C -0.3177(5) 0.52362(15) 0.5380(2) 0.0455(10) Uani 1 1 d . . .
C11 C -0.3423(5) 0.52422(17) 0.6107(3) 0.0543(11) Uani 1 1 d . . .
C12 C -0.4302(6) 0.55987(18) 0.6357(3) 0.0564(11) Uani 1 1 d . . .
C13 C -0.4906(5) 0.59769(16) 0.5879(3) 0.0484(10) Uani 1 1 d . . .
C14 C -0.4702(5) 0.59739(17) 0.5149(3) 0.0512(10) Uani 1 1 d . . .
C15 C -0.3864(5) 0.56122(17) 0.4898(2) 0.0515(11) Uani 1 1 d . . .
C16 C 0.3653(4) 0.18465(13) 0.1779(2) 0.0331(8) Uani 1 1 d . . .
C17 C 0.4414(4) 0.14817(13) 0.1353(2) 0.0330(7) Uani 1 1 d . . .
C18 C 0.5646(4) 0.12091(14) 0.1736(2) 0.0365(8) Uani 1 1 d . . .
H18 H 0.6005 0.1261 0.2264 0.044 Uiso 1 1 calc R . .
C19 C 0.6336(4) 0.08681(15) 0.1353(2) 0.0403(8) Uani 1 1 d . . .
H19 H 0.7158 0.0679 0.1621 0.048 Uiso 1 1 calc R . .
C20 C 0.5852(4) 0.07951(14) 0.0577(2) 0.0390(8) Uani 1 1 d . . .
C21 C 0.4632(5) 0.10704(15) 0.0186(2) 0.0421(9) Uani 1 1 d . . .
H21 H 0.429 0.1024 -0.0344 0.051 Uiso 1 1 calc R . .
C22 C 0.3915(4) 0.14156(14) 0.0581(2) 0.0380(8) Uani 1 1 d . . .
H22 H 0.3086 0.1604 0.0318 0.046 Uiso 1 1 calc R . .
C23 C 0.6593(5) 0.04323(15) 0.0191(2) 0.0457(10) Uani 1 1 d . . .
C24 C 0.7259(5) 0.01266(16) -0.0105(2) 0.0469(10) Uani 1 1 d . . .
C25 C 0.8079(5) -0.02444(15) -0.0423(2) 0.0444(9) Uani 1 1 d . . .
C26 C 0.9006(5) -0.05757(17) 0.0042(2) 0.0503(10) Uani 1 1 d . . .
C27 C 0.9795(5) -0.09347(16) -0.0257(2) 0.0495(10) Uani 1 1 d . . .
C28 C 0.9687(5) -0.09781(15) -0.1023(2) 0.0451(9) Uani 1 1 d . . .
C29 C 0.8758(6) -0.06567(18) -0.1498(3) 0.0584(12) Uani 1 1 d . . .
C30 C 0.7973(6) -0.02994(17) -0.1197(3) 0.0542(11) Uani 1 1 d . . .
O1 O 0.2745(3) 0.30090(10) 0.35918(15) 0.0389(6) Uani 1 1 d . . .
O2 O 0.0730(3) 0.30141(9) 0.26348(14) 0.0356(6) Uani 1 1 d . . .
O3 O 0.4377(3) 0.19836(10) 0.24241(14) 0.0369(6) Uani 1 1 d . . .
O4 O 0.2360(3) 0.19919(10) 0.14717(15) 0.0384(6) Uani 1 1 d . . .
F1 F -0.2840(4) 0.48749(12) 0.65901(17) 0.0887(11) Uani 1 1 d . . .
F2 F -0.4555(5) 0.55857(13) 0.70656(18) 0.0965(13) Uani 1 1 d . . .
F3 F -0.5755(3) 0.63243(9) 0.61247(17) 0.0603(7) Uani 1 1 d . . .
F4 F -0.5356(4) 0.63285(12) 0.46708(18) 0.0830(10) Uani 1 1 d . . .
F5 F -0.3670(4) 0.56251(12) 0.41837(16) 0.0767(9) Uani 1 1 d . . .
F6 F 0.9147(4) -0.05426(12) 0.07883(15) 0.0782(10) Uani 1 1 d . . .
F7 F 1.0712(4) -0.12440(11) 0.02099(16) 0.0722(8) Uani 1 1 d . . .
F8 F 1.0478(3) -0.13229(9) -0.13056(16) 0.0551(6) Uani 1 1 d . . .
F9 F 0.8602(5) -0.07020(13) -0.22559(16) 0.0928(12) Uani 1 1 d . . .
F10 F 0.7071(4) 0.00180(12) -0.16764(17) 0.0829(10) Uani 1 1 d . . .
Cu1 Cu 0.37409(6) 0.25 0.30750(3) 0.0287(2) Uani 1 2 d S . .
Cu2 Cu 0.13616(6) 0.25 0.19835(3) 0.0288(2) Uani 1 2 d S . .
C31 C 0.6016(7) 0.25 0.4670(3) 0.0513(15) Uani 1 2 d S . .
H31A H 0.5866 0.216 0.4863 0.062 Uiso 0.5 1 calc PR A .
H31B H 0.5295 0.2733 0.4834 0.062 Uiso 0.5 1 calc PR . .
C32 C 0.7654(10) 0.2679(4) 0.4947(5) 0.059(3) Uani 0.5 1 d P A -1
H32A H 0.7704 0.3049 0.4979 0.07 Uiso 0.5 1 calc PR A -1
H32B H 0.8087 0.2536 0.5452 0.07 Uiso 0.5 1 calc PR A -1
C33 C 0.8417(8) 0.25 0.4390(4) 0.075(2) Uani 1 2 d S . .
H33A H 0.8796 0.2157 0.4518 0.09 Uiso 0.5 1 calc PR A .
H33B H 0.928 0.272 0.4358 0.09 Uiso 0.5 1 calc PR . .
C34 C 0.7295(6) 0.25 0.3637(3) 0.0447(13) Uani 1 2 d S A .
H34A H 0.742 0.2802 0.3335 0.054 Uiso 0.5 1 calc PR . .
H34B H 0.742 0.2198 0.3335 0.054 Uiso 0.5 1 calc PR . .
O5 O 0.5848(4) 0.25 0.3853(2) 0.0383(8) Uani 1 2 d S A .
C35 C -0.0982(7) 0.25 0.0402(3) 0.0572(17) Uani 1 2 d S . .
H35A H -0.0881 0.2159 0.0204 0.069 Uiso 0.5 1 calc PR B .
H35B H -0.026 0.2726 0.0224 0.069 Uiso 0.5 1 calc PR . .
C36 C -0.2644(10) 0.2700(4) 0.0157(5) 0.057(2) Uani 0.5 1 d P B -1
H36A H -0.2675 0.3071 0.0163 0.069 Uiso 0.5 1 calc PR B -1
H36B H -0.3116 0.2579 -0.0356 0.069 Uiso 0.5 1 calc PR B -1
C37 C -0.3334(8) 0.25 0.0703(4) 0.075(2) Uani 1 2 d S . .
H37A H -0.3674 0.2154 0.0563 0.09 Uiso 0.5 1 calc PR B .
H37B H -0.4219 0.2704 0.0753 0.09 Uiso 0.5 1 calc PR . .
C38 C -0.2194(7) 0.25 0.1443(3) 0.0449(13) Uani 1 2 d S B .
H38A H -0.2307 0.2802 0.1747 0.054 Uiso 0.5 1 calc PR . .
H38B H -0.2307 0.2198 0.1747 0.054 Uiso 0.5 1 calc PR . .
O6 O -0.0764(4) 0.25 0.1214(2) 0.0371(8) Uani 1 2 d S B .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 O2 125.6(3) . .
O1 C1 C2 118.0(3) . .
O2 C1 C2 116.4(3) . .
C3 C2 C7 119.9(3) . .
C3 C2 C1 120.3(3) . .
C7 C2 C1 119.8(3) . .
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.8(3) . .
C4 C5 C8 121.3(4) . .
C6 C5 C8 118.9(4) . .
C7 C6 C5 120.3(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.4(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 C5 175.9(5) . .
C8 C9 C10 176.1(5) . .
C11 C10 C15 116.6(4) . .
C11 C10 C9 123.1(4) . .
C15 C10 C9 120.3(4) . .
F1 C11 C10 119.2(4) . .
F1 C11 C12 118.3(4) . .
C10 C11 C12 122.4(4) . .
F2 C12 C13 119.5(4) . .
F2 C12 C11 120.9(4) . .
C13 C12 C11 119.6(4) . .
F3 C13 C14 121.4(4) . .
F3 C13 C12 119.5(4) . .
C14 C13 C12 119.0(4) . .
F4 C14 C13 119.1(4) . .
F4 C14 C15 119.8(4) . .
C13 C14 C15 121.1(4) . .
F5 C15 C14 119.4(4) . .
F5 C15 C10 119.3(4) . .
C14 C15 C10 121.2(4) . .
O4 C16 O3 125.6(3) . .
O4 C16 C17 117.8(3) . .
O3 C16 C17 116.7(3) . .
C22 C17 C18 119.9(3) . .
C22 C17 C16 120.3(3) . .
C18 C17 C16 119.8(3) . .
C19 C18 C17 120.2(3) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 120.9(4) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C21 119.4(3) . .
C19 C20 C23 119.6(4) . .
C21 C20 C23 121.0(4) . .
C20 C21 C22 119.7(3) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C17 C22 C21 120.0(4) . .
C17 C22 H22 120 . .
C21 C22 H22 120 . .
C24 C23 C20 177.2(5) . .
C23 C24 C25 177.4(5) . .
C30 C25 C26 116.8(4) . .
C30 C25 C24 122.6(4) . .
C26 C25 C24 120.5(4) . .
F6 C26 C27 119.4(4) . .
F6 C26 C25 119.5(4) . .
C27 C26 C25 121.1(4) . .
F7 C27 C28 119.2(4) . .
F7 C27 C26 119.7(4) . .
C28 C27 C26 121.1(4) . .
F8 C28 C27 120.5(4) . .
F8 C28 C29 120.6(4) . .
C27 C28 C29 119.0(4) . .
F9 C29 C30 120.3(4) . .
F9 C29 C28 119.9(4) . .
C30 C29 C28 119.7(4) . .
F10 C30 C29 118.8(4) . .
F10 C30 C25 118.9(4) . .
C29 C30 C25 122.4(4) . .
C1 O1 Cu1 118.7(2) . .
C1 O2 Cu2 126.3(2) . .
C16 O3 Cu1 125.8(2) . .
C16 O4 Cu2 119.2(2) . .
O1 Cu1 O1 87.51(16) . 4_565
O1 Cu1 O3 169.32(10) . .
O1 Cu1 O3 90.76(12) 4_565 .
O1 Cu1 O3 90.76(12) . 4_565
O1 Cu1 O3 169.32(10) 4_565 4_565
O3 Cu1 O3 89.00(16) . 4_565
O1 Cu1 O5 97.40(11) . .
O1 Cu1 O5 97.40(11) 4_565 .
O3 Cu1 O5 93.28(11) . .
O3 Cu1 O5 93.28(11) 4_565 .
O1 Cu1 Cu2 87.93(8) . .
O1 Cu1 Cu2 87.93(8) 4_565 .
O3 Cu1 Cu2 81.48(8) . .
O3 Cu1 Cu2 81.48(8) 4_565 .
O5 Cu1 Cu2 172.60(11) . .
O4 Cu2 O4 87.63(16) 4_565 .
O4 Cu2 O2 90.74(12) 4_565 .
O4 Cu2 O2 169.03(11) . .
O4 Cu2 O2 169.03(11) 4_565 4_565
O4 Cu2 O2 90.74(12) . 4_565
O2 Cu2 O2 88.81(15) . 4_565
O4 Cu2 O6 98.06(10) 4_565 .
O4 Cu2 O6 98.06(10) . .
O2 Cu2 O6 92.91(10) . .
O2 Cu2 O6 92.91(10) 4_565 .
O4 Cu2 Cu1 87.73(8) 4_565 .
O4 Cu2 Cu1 87.73(8) . .
O2 Cu2 Cu1 81.36(7) . .
O2 Cu2 Cu1 81.36(7) 4_565 .
O6 Cu2 Cu1 171.94(10) . .
O5 C31 C32 103.1(5) . .
O5 C31 C32 103.1(5) . 4_565
C32 C31 C32 36.0(7) . 4_565
O5 C31 H31A 111.2 . .
C32 C31 H31A 111.2 . .
C32 C31 H31A 78.2 4_565 .
O5 C31 H31B 111.2 . .
C32 C31 H31B 111.2 . .
C32 C31 H31B 138.5 4_565 .
H31A C31 H31B 109.1 . .
C33 C32 C31 104.2(6) . .
C33 C32 H32A 110.9 . .
C31 C32 H32A 110.9 . .
C33 C32 H32B 110.9 . .
C31 C32 H32B 110.9 . .
H32A C32 H32B 108.9 . .
C32 C33 C32 39.7(9) 4_565 .
C32 C33 C34 107.1(6) 4_565 .
C32 C33 C34 107.1(6) . .
C32 C33 H33A 73.7 4_565 .
C32 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
C32 C33 H33B 138.5 4_565 .
C32 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.6 . .
O5 C34 C33 104.2(5) . .
O5 C34 H34A 110.9 . .
C33 C34 H34A 110.9 . .
O5 C34 H34B 110.9 . .
C33 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
C34 O5 C31 110.9(4) . .
C34 O5 Cu1 124.8(3) . .
C31 O5 Cu1 124.3(3) . .
O6 C35 C36 102.4(5) . .
O6 C35 C36 102.4(5) . 4_565
C36 C35 C36 39.5(7) . 4_565
O6 C35 H35A 111.3 . .
C36 C35 H35A 111.3 . .
C36 C35 H35A 74.9 4_565 .
O6 C35 H35B 111.3 . .
C36 C35 H35B 111.3 . .
C36 C35 H35B 140.8 4_565 .
H35A C35 H35B 109.2 . .
C37 C36 C35 102.5(6) . .
C37 C36 H36A 111.3 . .
C35 C36 H36A 111.3 . .
C37 C36 H36B 111.3 . .
C35 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
C36 C37 C36 45.8(9) 4_565 .
C36 C37 C38 107.2(6) 4_565 .
C36 C37 C38 107.2(6) . .
C36 C37 H37A 67.7 4_565 .
C36 C37 H37A 110.3 . .
C38 C37 H37A 110.3 . .
C36 C37 H37B 140.7 4_565 .
C36 C37 H37B 110.3 . .
C38 C37 H37B 110.3 . .
H37A C37 H37B 108.5 . .
O6 C38 C37 104.4(5) . .
O6 C38 H38A 110.9 . .
C37 C38 H38A 110.9 . .
O6 C38 H38B 110.9 . .
C37 C38 H38B 110.9 . .
H38A C38 H38B 108.9 . .
C35 O6 C38 109.9(4) . .
C35 O6 Cu2 125.5(3) . .
C38 O6 Cu2 124.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.262(5) .
C1 O2 1.266(4) .
C1 C2 1.489(5) .
C2 C3 1.385(5) .
C2 C7 1.397(5) .
C3 C4 1.397(6) .
C3 H3 0.95 .
C4 C5 1.392(6) .
C4 H4 0.95 .
C5 C6 1.393(5) .
C5 C8 1.439(5) .
C6 C7 1.366(5) .
C6 H6 0.95 .
C7 H7 0.95 .
C8 C9 1.202(6) .
C9 C10 1.426(6) .
C10 C11 1.368(6) .
C10 C15 1.389(7) .
C11 F1 1.346(5) .
C11 C12 1.375(6) .
C12 F2 1.337(5) .
C12 C13 1.367(7) .
C13 F3 1.336(5) .
C13 C14 1.361(6) .
C14 F4 1.336(5) .
C14 C15 1.362(6) .
C15 F5 1.330(5) .
C16 O4 1.257(4) .
C16 O3 1.267(4) .
C16 C17 1.491(5) .
C17 C22 1.381(5) .
C17 C18 1.396(5) .
C18 C19 1.367(5) .
C18 H18 0.95 .
C19 C20 1.388(6) .
C19 H19 0.95 .
C20 C21 1.397(6) .
C20 C23 1.436(5) .
C21 C22 1.400(5) .
C21 H21 0.95 .
C22 H22 0.95 .
C23 C24 1.202(6) .
C24 C25 1.426(6) .
C25 C30 1.381(6) .
C25 C26 1.381(7) .
C26 F6 1.324(5) .
C26 C27 1.369(6) .
C27 F7 1.342(5) .
C27 C28 1.365(6) .
C28 F8 1.330(4) .
C28 C29 1.374(7) .
C29 F9 1.345(5) .
C29 C30 1.366(6) .
C30 F10 1.361(5) .
O1 Cu1 1.966(3) .
O2 Cu2 1.962(3) .
O3 Cu1 1.968(3) .
O4 Cu2 1.960(3) .
Cu1 O1 1.966(3) 4_565
Cu1 O3 1.968(3) 4_565
Cu1 O5 2.134(4) .
Cu1 Cu2 2.6131(9) .
Cu2 O4 1.960(3) 4_565
Cu2 O2 1.962(3) 4_565
Cu2 O6 2.139(3) .
C31 O5 1.444(7) .
C31 C32 1.549(10) .
C31 C32 1.549(10) 4_565
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 C33 1.410(12) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 C32 1.410(12) 4_565
C33 C34 1.522(9) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 O5 1.444(7) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 O6 1.432(7) .
C35 C36 1.580(10) .
C35 C36 1.580(10) 4_565
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 C37 1.373(12) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 C36 1.373(12) 4_565
C37 C38 1.514(9) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 O6 1.439(7) .
C38 H38A 0.99 .
C38 H38B 0.99 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.004 0.250 0.755 769.2 24.1
2 -0.105 0.750 0.245 769.1 23.9
