#------------------------------------------------------------------------------
#$Date: 2017-12-11 00:28:22 +0100 (lun 11 de dic de 2017) $
#$Revision: 204147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109543.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_7109543
loop_
_publ_author_name
'Teng-Hao Chen'
'Ilya Popov'
'Oussama Zenasni'
'Olafs Daugulis'
'Ognjen S. Miljanic'
_publ_section_title
;
 Superhydrophobic perfluorinated metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              6846
_journal_paper_doi               10.1039/c3cc41564c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C32 H16 Cu2 F16 O12'
_chemical_formula_weight         1023.53
_chemical_name_common            CTHMOF238
_chemical_name_systematic
;
uhouston02
;
_space_group.centring_type       P
_space_group_IT_number           13
_space_group.IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.098(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7149(9)
_cell_length_b                   15.1584(8)
_cell_length_c                   15.9373(8)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.63
_cell_volume                     3741.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.8829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+8.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                5766
_reflns_number_total             6865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41564c.txt
_cod_data_source_block           uhouston02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7109543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.9111(2) 0.1844(2) 1.0850(2) 0.0201(7) Uani 1 1 d .
C2 C 0.8620(2) 0.2029(2) 0.9860(2) 0.0206(7) Uani 1 1 d .
C3 C 0.8744(2) 0.2812(2) 0.9489(2) 0.0211(7) Uani 1 1 d .
C4 C 0.8327(2) 0.2994(2) 0.8582(2) 0.0204(7) Uani 1 1 d .
C5 C 0.7756(2) 0.2393(2) 0.8001(2) 0.0197(7) Uani 1 1 d .
C6 C 0.7620(2) 0.1612(2) 0.8382(2) 0.0205(7) Uani 1 1 d .
C7 C 0.8043(2) 0.1436(2) 0.9292(2) 0.0221(7) Uani 1 1 d .
C8 C 0.7308(2) 0.2573(2) 0.7021(2) 0.0199(7) Uani 1 1 d .
C9 C 0.6832(2) 0.3338(2) 0.6698(2) 0.0202(7) Uani 1 1 d .
C10 C 0.6389(2) 0.3475(2) 0.5785(2) 0.0214(7) Uani 1 1 d .
C11 C 0.6413(2) 0.2871(2) 0.5146(2) 0.0198(7) Uani 1 1 d .
C12 C 0.6900(2) 0.2115(2) 0.5465(2) 0.0216(7) Uani 1 1 d .
C13 C 0.7336(2) 0.1970(2) 0.6375(2) 0.0212(7) Uani 1 1 d .
C14 C 0.5902(2) 0.3003(2) 0.4147(2) 0.0198(7) Uani 1 1 d .
C15 C 1.0000 0.3419(3) 1.2500 0.0171(10) Uani 1 2 d S
C16 C 1.0000 0.4416(3) 1.2500 0.0189(10) Uani 1 2 d S
C17 C 1.0699(2) 0.4886(2) 1.3074(2) 0.0193(7) Uani 1 1 d .
C18 C 1.0698(2) 0.5794(2) 1.3074(2) 0.0196(7) Uani 1 1 d .
C19 C 1.0000 0.6278(3) 1.2500 0.0180(10) Uani 1 2 d S
C20 C 1.0000 0.7255(3) 1.2500 0.0184(10) Uani 1 2 d S
C21 C 1.0165(2) 0.7733(2) 1.3288(2) 0.0204(7) Uani 1 1 d .
C22 C 1.0156(2) 0.8644(2) 1.3289(2) 0.0218(7) Uani 1 1 d .
C23 C 1.0000 0.9116(3) 1.2500 0.0202(10) Uani 1 2 d S
C24 C 1.0000 1.0106(3) 1.2500 0.0185(10) Uani 1 2 d S
C25 C 1.1829(5) 0.1349(6) 1.1241(5) 0.103(3) Uani 1 1 d .
H25A H 1.1285 0.1030 1.0948 0.155 Uiso 1 1 calc R
H25B H 1.2313 0.0934 1.1398 0.155 Uiso 1 1 calc R
H25C H 1.1889 0.1798 1.0826 0.155 Uiso 1 1 calc R
C26 C 0.5000 0.4709(3) 0.2500 0.0197(10) Uani 1 2 d S
C27 C 0.5000 0.5701(3) 0.2500 0.0202(10) Uani 1 2 d S
C28 C 0.4417(2) 0.6176(2) 0.1792(2) 0.0224(7) Uani 1 1 d .
C29 C 0.4415(2) 0.7086(2) 0.1792(2) 0.0206(7) Uani 1 1 d .
C30 C 0.5000 0.7565(3) 0.2500 0.0191(10) Uani 1 2 d S
C31 C 0.5000 0.1405(3) 0.2500 0.0206(10) Uani 1 2 d S
C32 C 0.5000 0.0408(3) 0.2500 0.0201(10) Uani 1 2 d S
C33 C 0.5014(2) -0.0067(2) 0.1764(2) 0.0224(7) Uani 1 1 d .
C34 C 0.5031(2) -0.0973(2) 0.1772(2) 0.0211(7) Uani 1 1 d .
C35 C 0.5000 -0.1463(3) 0.2500 0.0200(10) Uani 1 2 d S
C36 C 0.3245(3) 0.3345(4) 0.3916(3) 0.0499(13) Uani 1 1 d .
H36A H 0.3734 0.3042 0.4373 0.075 Uiso 1 1 calc R
H36B H 0.2709 0.3174 0.3988 0.075 Uiso 1 1 calc R
H36C H 0.3325 0.3985 0.3995 0.075 Uiso 1 1 calc R
C37 C 0.8233(4) 0.5839(4) 0.9011(3) 0.0590(14) Uani 1 1 d .
H37A H 0.8776 0.5529 0.9337 0.089 Uiso 1 1 calc R
H37B H 0.7747 0.5476 0.9011 0.089 Uiso 1 1 calc R
H37C H 0.8229 0.6403 0.9311 0.089 Uiso 1 1 calc R
C38 C 0.6798(4) 0.9274(4) 0.5896(4) 0.0717(17) Uani 1 1 d .
H38A H 0.6356 0.9726 0.5627 0.108 Uiso 1 1 calc R
H38B H 0.6654 0.8744 0.5516 0.108 Uiso 1 1 calc R
H38C H 0.7361 0.9499 0.5938 0.108 Uiso 1 1 calc R
O1 O 0.99097(16) 0.17676(17) 1.10755(15) 0.0259(6) Uani 1 1 d .
O2 O 0.86860(16) 0.18098(16) 1.13450(15) 0.0240(5) Uani 1 1 d .
O3 O 0.63142(15) 0.29223(15) 0.36362(15) 0.0212(5) Uani 1 1 d .
O4 O 0.51155(15) 0.31587(16) 0.39323(15) 0.0228(5) Uani 1 1 d .
O5 O 1.05937(16) 0.30491(15) 1.23358(17) 0.0252(6) Uani 1 1 d .
O6 O 1.18302(16) 0.17537(16) 1.20231(17) 0.0257(5) Uani 1 1 d .
H6 H 1.2281 0.1613 1.2462 0.039 Uiso 1 1 calc R
O7 O 1.06198(16) 1.04620(15) 1.23823(16) 0.0246(5) Uani 1 1 d .
O8 O 0.43351(15) 0.43509(15) 0.25161(16) 0.0226(5) Uani 1 1 d .
O9 O 0.44718(16) 0.17765(15) 0.27717(16) 0.0237(5) Uani 1 1 d .
O10 O 0.31978(17) 0.31058(16) 0.30373(16) 0.0254(5) Uani 1 1 d .
H10 H 0.2746 0.3317 0.2647 0.038 Uiso 1 1 calc R
O11 O 0.81539(19) 0.5995(2) 0.8110(2) 0.0420(7) Uani 1 1 d .
H11 H 0.8578 0.6293 0.8111 0.063 Uiso 1 1 calc R
O12 O 0.6830(2) 0.9057(3) 0.6791(3) 0.0636(10) Uani 1 1 d .
H12 H 0.6347 0.8862 0.6755 0.095 Uiso 1 1 calc R
F1 F 0.92894(13) 0.34220(13) 1.00182(13) 0.0275(5) Uani 1 1 d .
F2 F 0.84998(13) 0.37549(13) 0.82521(13) 0.0271(5) Uani 1 1 d .
F3 F 0.70486(13) 0.10226(14) 0.78667(13) 0.0278(5) Uani 1 1 d .
F4 F 0.78901(14) 0.06641(13) 0.96216(13) 0.0300(5) Uani 1 1 d .
F5 F 0.67885(13) 0.39490(14) 0.72857(12) 0.0275(5) Uani 1 1 d .
F6 F 0.59399(14) 0.42328(13) 0.55224(13) 0.0309(5) Uani 1 1 d .
F7 F 0.69263(15) 0.14878(14) 0.48796(13) 0.0307(5) Uani 1 1 d .
F8 F 0.78137(14) 0.12359(14) 0.66419(13) 0.0296(5) Uani 1 1 d .
F9 F 1.13923(13) 0.44621(12) 1.36505(13) 0.0254(4) Uani 1 1 d .
F10 F 1.14039(12) 0.62190(12) 1.36346(13) 0.0246(4) Uani 1 1 d .
F11 F 1.03280(14) 0.73061(12) 1.40779(13) 0.0258(5) Uani 1 1 d .
F12 F 1.03131(15) 0.90719(13) 1.40685(13) 0.0307(5) Uani 1 1 d .
F13 F 0.38269(14) 0.57489(13) 0.10949(13) 0.0291(5) Uani 1 1 d .
F14 F 0.38114(13) 0.75118(12) 0.11005(13) 0.0258(5) Uani 1 1 d .
F15 F 0.50090(15) 0.03518(13) 0.10208(13) 0.0306(5) Uani 1 1 d .
F16 F 0.50920(14) -0.13994(13) 0.10596(14) 0.0287(5) Uani 1 1 d .
Cu1 Cu 1.07248(3) 0.17474(2) 1.23345(2) 0.01560(11) Uani 1 1 d .
Cu2 Cu 0.42856(3) 0.30722(2) 0.26785(2) 0.01554(11) Uani 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 128.1(3) . .
O2 C1 C2 117.1(3) . .
O1 C1 C2 114.8(3) . .
C3 C2 C7 117.5(3) . .
C3 C2 C1 120.0(3) . .
C7 C2 C1 122.5(3) . .
F1 C3 C4 118.5(3) . .
F1 C3 C2 119.9(3) . .
C4 C3 C2 121.7(3) . .
F2 C4 C3 119.0(3) . .
F2 C4 C5 119.7(3) . .
C3 C4 C5 121.2(3) . .
C6 C5 C4 116.9(3) . .
C6 C5 C8 121.1(3) . .
C4 C5 C8 122.0(3) . .
F3 C6 C7 118.8(3) . .
F3 C6 C5 119.8(3) . .
C7 C6 C5 121.4(3) . .
F4 C7 C6 118.8(3) . .
F4 C7 C2 120.0(3) . .
C6 C7 C2 121.3(3) . .
C13 C8 C9 116.6(3) . .
C13 C8 C5 121.0(3) . .
C9 C8 C5 122.4(3) . .
F5 C9 C10 119.0(3) . .
F5 C9 C8 119.5(3) . .
C10 C9 C8 121.5(3) . .
F6 C10 C9 118.2(3) . .
F6 C10 C11 120.1(3) . .
C9 C10 C11 121.7(3) . .
C10 C11 C12 116.9(3) . .
C10 C11 C14 121.9(3) . .
C12 C11 C14 121.1(3) . .
F7 C12 C13 118.4(3) . .
F7 C12 C11 119.9(3) . .
C13 C12 C11 121.6(3) . .
F8 C13 C12 118.9(3) . .
F8 C13 C8 119.4(3) . .
C12 C13 C8 121.6(3) . .
O4 C14 O3 128.2(3) . .
O4 C14 C11 115.6(3) . .
O3 C14 C11 116.2(3) . .
O5 C15 O5 126.7(4) 2_757 .
O5 C15 C16 116.7(2) 2_757 .
O5 C15 C16 116.7(2) . .
C17 C16 C17 117.9(4) . 2_757
C17 C16 C15 121.0(2) . .
C17 C16 C15 121.0(2) 2_757 .
F9 C17 C18 118.7(3) . .
F9 C17 C16 120.3(3) . .
C18 C17 C16 121.0(3) . .
F10 C18 C17 118.5(3) . .
F10 C18 C19 119.6(3) . .
C17 C18 C19 121.9(3) . .
C18 C19 C18 116.4(4) 2_757 .
C18 C19 C20 121.8(2) 2_757 .
C18 C19 C20 121.8(2) . .
C21 C20 C21 116.9(4) . 2_757
C21 C20 C19 121.5(2) . .
C21 C20 C19 121.5(2) 2_757 .
F11 C21 C22 118.5(3) . .
F11 C21 C20 119.8(3) . .
C22 C21 C20 121.7(3) . .
F12 C22 C21 119.2(3) . .
F12 C22 C23 119.8(3) . .
C21 C22 C23 121.0(3) . .
C22 C23 C22 117.6(4) 2_757 .
C22 C23 C24 121.2(2) 2_757 .
C22 C23 C24 121.2(2) . .
O7 C24 O7 128.6(4) . 2_757
O7 C24 C23 115.7(2) . .
O7 C24 C23 115.7(2) 2_757 .
O6 C25 H25A 109.5 . .
O6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O8 C26 O8 128.3(4) . 2_655
O8 C26 C27 115.8(2) . .
O8 C26 C27 115.8(2) 2_655 .
C28 C27 C28 117.3(4) 2_655 .
C28 C27 C26 121.4(2) 2_655 .
C28 C27 C26 121.4(2) . .
F13 C28 C29 118.8(3) . .
F13 C28 C27 119.8(3) . .
C29 C28 C27 121.4(3) . .
F14 C29 C28 118.7(3) . .
F14 C29 C30 119.8(3) . .
C28 C29 C30 121.4(3) . .
C29 C30 C29 117.0(4) . 2_655
C29 C30 C35 121.5(2) . 1_565
C29 C30 C35 121.5(2) 2_655 1_565
O9 C31 O9 126.6(4) 2_655 .
O9 C31 C32 116.7(2) 2_655 .
O9 C31 C32 116.7(2) . .
C33 C32 C33 117.3(4) . 2_655
C33 C32 C31 121.4(2) . .
C33 C32 C31 121.4(2) 2_655 .
F15 C33 C34 118.3(3) . .
F15 C33 C32 120.4(3) . .
C34 C33 C32 121.3(3) . .
F16 C34 C33 118.7(3) . .
F16 C34 C35 119.1(3) . .
C33 C34 C35 122.2(3) . .
C34 C35 C34 115.7(4) 2_655 .
C34 C35 C30 122.2(2) 2_655 1_545
C34 C35 C30 122.2(2) . 1_545
O10 C36 H36A 109.5 . .
O10 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O10 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O11 C37 H37A 109.5 . .
O11 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O11 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O12 C38 H38A 109.5 . .
O12 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O12 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C1 O1 Cu1 123.5(2) . .
C1 O2 Cu1 120.4(2) . 2_757
C14 O3 Cu2 119.8(2) . 2_655
C14 O4 Cu2 122.3(2) . .
C15 O5 Cu1 122.9(2) . .
C25 O6 H6 109.5 . .
C24 O7 Cu1 121.9(2) . 1_565
C26 O8 Cu2 121.0(2) . .
C31 O9 Cu2 122.0(2) . .
C36 O10 H10 109.5 . .
C37 O11 H11 109.5 . .
C38 O12 H12 109.5 . .
O1 Cu1 O7 91.00(11) . 1_545
O1 Cu1 O2 167.04(10) . 2_757
O7 Cu1 O2 91.28(10) 1_545 2_757
O1 Cu1 O5 87.19(11) . .
O7 Cu1 O5 167.48(10) 1_545 .
O2 Cu1 O5 87.83(10) 2_757 .
O1 Cu1 Cu1 82.47(8) . 2_757
O7 Cu1 Cu1 83.74(7) 1_545 2_757
O2 Cu1 Cu1 85.11(8) 2_757 2_757
O5 Cu1 Cu1 83.74(7) . 2_757
O8 Cu2 O4 91.13(10) . .
O8 Cu2 O3 90.20(10) . 2_655
O4 Cu2 O3 167.10(10) . 2_655
O8 Cu2 O9 166.98(10) . .
O4 Cu2 O9 87.65(10) . .
O3 Cu2 O9 88.17(10) 2_655 .
O8 Cu2 Cu2 83.44(7) . 2_655
O4 Cu2 Cu2 82.53(7) . 2_655
O3 Cu2 Cu2 84.88(7) 2_655 2_655
O9 Cu2 Cu2 83.55(7) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.245(4) .
C1 O1 1.250(4) .
C1 C2 1.507(4) .
C2 C3 1.376(5) .
C2 C7 1.379(5) .
C3 F1 1.348(4) .
C3 C4 1.375(5) .
C4 F2 1.344(4) .
C4 C5 1.390(5) .
C5 C6 1.389(5) .
C5 C8 1.482(5) .
C6 F3 1.340(4) .
C6 C7 1.379(5) .
C7 F4 1.346(4) .
C8 C13 1.390(5) .
C8 C9 1.391(5) .
C9 F5 1.339(4) .
C9 C10 1.377(5) .
C10 F6 1.349(4) .
C10 C11 1.381(5) .
C11 C12 1.387(5) .
C11 C14 1.509(4) .
C12 F7 1.345(4) .
C12 C13 1.374(5) .
C13 F8 1.342(4) .
C14 O4 1.251(4) .
C14 O3 1.254(4) .
C15 O5 1.250(3) 2_757
C15 O5 1.250(3) .
C15 C16 1.512(6) .
C16 C17 1.380(4) .
C16 C17 1.380(4) 2_757
C17 F9 1.341(4) .
C17 C18 1.377(5) .
C18 F10 1.346(4) .
C18 C19 1.389(4) .
C19 C18 1.389(4) 2_757
C19 C20 1.481(6) .
C20 C21 1.385(4) .
C20 C21 1.385(4) 2_757
C21 F11 1.349(4) .
C21 C22 1.381(5) .
C22 F12 1.337(4) .
C22 C23 1.384(4) .
C23 C22 1.384(4) 2_757
C23 C24 1.500(6) .
C24 O7 1.243(3) .
C24 O7 1.243(3) 2_757
C25 O6 1.388(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 O8 1.246(3) .
C26 O8 1.246(3) 2_655
C26 C27 1.503(6) .
C27 C28 1.384(4) 2_655
C27 C28 1.384(4) .
C28 F13 1.342(4) .
C28 C29 1.380(5) .
C29 F14 1.346(4) .
C29 C30 1.387(4) .
C30 C29 1.387(4) 2_655
C30 C35 1.474(6) 1_565
C31 O9 1.254(3) 2_655
C31 O9 1.254(3) .
C31 C32 1.510(6) .
C32 C33 1.384(4) .
C32 C33 1.384(4) 2_655
C33 F15 1.341(4) .
C33 C34 1.374(5) .
C34 F16 1.343(4) .
C34 C35 1.394(4) .
C35 C34 1.394(4) 2_655
C35 C30 1.474(6) 1_545
C36 O10 1.420(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 O11 1.412(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O12 1.446(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O1 Cu1 1.956(2) .
O2 Cu1 1.962(2) 2_757
O3 Cu2 1.966(2) 2_655
O4 Cu2 1.962(2) .
O5 Cu1 1.985(2) .
O6 H6 0.8400 .
O7 Cu1 1.960(2) 1_565
O8 Cu2 1.961(2) .
O9 Cu2 1.985(2) .
O10 H10 0.8400 .
O11 H11 0.8400 .
O12 H12 0.8400 .
Cu1 O7 1.960(2) 1_545
Cu1 O2 1.962(2) 2_757
Cu1 Cu1 2.6664(8) 2_757
Cu2 O3 1.966(2) 2_655
Cu2 Cu2 2.6551(8) 2_655
