#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001386.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_4001386
loop_
_publ_author_name
'Wang, Xin-Yi'
'Scancella, Michael'
'Sevov, Slavi C.'
_publ_section_title
;
 Studies of the Mechanism of a Single-Crystal-to-Single-Crystal Reversible
 Dehydration of a Copper Carboxylate Framework
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4506
_journal_paper_doi               10.1021/cm071005z
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C16 H12 Cl2 Cu7 O24.37'
_chemical_formula_sum            'C16 H12 Cl2 Cu7 O24.37'
_chemical_formula_weight         1113.89
_chemical_name_common            CuTHFTC-dehy-RT
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 92.4490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2291(2)
_cell_length_b                   10.0388(2)
_cell_length_c                   10.3413(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1475.83(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diomand
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14811
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    5.231
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.4210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.388(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+1.7713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                5824
_reflns_number_total             6125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071005zsi20070614_034201.cif
_cod_data_source_block           -1-RT-CuTHF-RT-pumped
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4001386
loop_
_symmetry_equiv_pos_as_xyz
'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
Cu1 Cu 0.71752(6) -0.24699(7) 1.07550(10) 0.01546(15) Uani 1 1 d .
Cu2 Cu 0.21314(5) 0.23290(7) 1.57140(7) 0.00893(14) Uani 1 1 d .
Cu31 Cu 0.22647(5) 0.11337(7) 1.29468(6) 0.00997(15) Uani 1 1 d .
Cu32 Cu 0.21959(5) 0.40903(7) 0.84233(6) 0.00700(14) Uani 1 1 d .
Cu41 Cu 0.33275(5) 0.27701(7) 1.09025(7) 0.01195(16) Uani 1 1 d .
Cu42 Cu 0.12302(5) 0.26534(7) 1.06056(7) 0.01007(15) Uani 1 1 d .
Cu5 Cu 0.71383(6) 0.25772(7) 1.06415(8) 0.00920(14) Uani 1 1 d .
Cl11 Cl 0.02592(11) 0.10399(16) 0.98887(16) 0.0207(3) Uani 1 1 d .
Cl12 Cl 0.30988(11) 0.62501(15) 0.84339(14) 0.0158(3) Uani 1 1 d .
C11 C 0.5422(4) -0.2768(6) 1.2308(5) 0.0086(11) Uani 1 1 d .
H11A H 0.5140 -0.3678 1.2224 0.010 Uiso 1 1 calc R
C21 C 0.4716(4) -0.1787(5) 1.2923(5) 0.0084(10) Uani 1 1 d .
H21A H 0.4822 -0.1759 1.3885 0.010 Uiso 1 1 calc R
C31 C 0.4985(4) -0.0458(5) 1.2323(5) 0.0081(11) Uani 1 1 d .
H31A H 0.5487 -0.0043 1.2897 0.010 Uiso 1 1 calc R
C41 C 0.5424(4) -0.0828(6) 1.1031(6) 0.0095(11) Uani 1 1 d .
H41A H 0.4956 -0.0627 1.0309 0.011 Uiso 1 1 calc R
C51 C 0.6327(5) -0.2812(6) 1.3154(6) 0.0149(12) Uani 1 1 d .
C61 C 0.3718(4) -0.2244(6) 1.2567(6) 0.0105(11) Uani 1 1 d .
C71 C 0.4184(4) 0.0528(6) 1.2161(6) 0.0103(11) Uiso 1 1 d .
C81 C 0.6319(4) -0.0012(5) 1.0821(6) 0.0094(11) Uani 1 1 d .
C12 C -0.1156(4) 0.7827(6) 0.9028(6) 0.0109(11) Uani 1 1 d .
H12A H -0.0929 0.8770 0.9056 0.013 Uiso 1 1 calc R
C22 C -0.0415(4) 0.6921(5) 0.8440(5) 0.0073(10) Uani 1 1 d .
H22A H -0.0526 0.6856 0.7481 0.009 Uiso 1 1 calc R
C32 C -0.0600(4) 0.5554(6) 0.9090(5) 0.0086(11) Uani 1 1 d .
H32A H -0.1058 0.5049 0.8517 0.010 Uiso 1 1 calc R
C42 C -0.1094(4) 0.5921(5) 1.0343(6) 0.0084(11) Uani 1 1 d .
H42A H -0.0647 0.5727 1.1091 0.010 Uiso 1 1 calc R
C52 C -0.2099(4) 0.7735(6) 0.8242(6) 0.0098(11) Uiso 1 1 d .
C62 C 0.0580(4) 0.7443(5) 0.8768(6) 0.0085(11) Uani 1 1 d .
C72 C 0.0262(4) 0.4698(5) 0.9321(6) 0.0094(11) Uani 1 1 d .
C82 C -0.1980(5) 0.5103(6) 1.0518(6) 0.0113(12) Uani 1 1 d .
O11 O 0.5593(3) -0.2227(4) 1.1052(4) 0.0098(8) Uani 1 1 d .
O21 O 0.7080(3) -0.2395(5) 1.2701(5) 0.0211(11) Uani 1 1 d .
O31 O 0.6241(3) -0.3232(5) 1.4298(4) 0.0177(9) Uani 1 1 d .
O41 O 0.3275(3) -0.2800(4) 1.3466(4) 0.0148(9) Uiso 1 1 d .
O51 O 0.3420(3) -0.2079(5) 1.1429(4) 0.0141(9) Uani 1 1 d .
O61 O 0.3551(3) 0.0408(4) 1.2968(4) 0.0136(9) Uani 1 1 d .
O71 O 0.4229(3) 0.1381(4) 1.1278(4) 0.0150(9) Uani 1 1 d .
O81 O 0.6206(3) 0.1221(4) 1.0860(5) 0.0173(9) Uani 1 1 d .
O91 O 0.7088(3) -0.0581(5) 1.0602(5) 0.0211(10) Uani 1 1 d .
O101 O 0.2325(4) 0.0728(4) 1.4755(4) 0.0199(10) Uani 1 1 d D
H101 H 0.171(3) 0.034(8) 1.472(9) 0.034(12) Uiso 1 1 d D
O111 O 0.2275(3) 0.1520(4) 1.1101(4) 0.0103(8) Uani 1 1 d D
H111 H 0.250(6) 0.075(5) 1.066(8) 0.034(12) Uiso 1 1 d D
O12 O -0.1266(3) 0.7336(4) 1.0320(4) 0.0098(8) Uani 1 1 d .
O22 O -0.2832(3) 0.7418(4) 0.8804(5) 0.0155(9) Uani 1 1 d .
O32 O -0.2036(3) 0.7994(5) 0.7060(4) 0.0155(9) Uani 1 1 d .
O42 O 0.1036(3) 0.7918(4) 0.7868(4) 0.0118(8) Uiso 1 1 d .
O52 O 0.0856(3) 0.7350(4) 0.9941(4) 0.0114(8) Uani 1 1 d .
O62 O 0.0842(3) 0.4679(4) 0.8430(4) 0.0131(8) Uani 1 1 d .
O72 O 0.0338(3) 0.4061(4) 1.0378(4) 0.0129(9) Uani 1 1 d .
O82 O -0.1894(3) 0.3869(4) 1.0302(4) 0.0127(9) Uani 1 1 d .
O92 O -0.2710(3) 0.5635(4) 1.0915(5) 0.0190(10) Uani 1 1 d .
O102 O 0.1948(3) 0.3959(4) 0.6600(4) 0.0092(8) Uani 1 1 d D
H102 H 0.1290(17) 0.407(9) 0.647(9) 0.034(12) Uiso 1 1 d D
O112 O 0.2299(3) 0.3894(4) 1.0289(4) 0.0093(8) Uani 1 1 d D
H112 H 0.223(6) 0.480(3) 1.054(8) 0.034(12) Uiso 1 1 d D
O1W1 O 0.4329(3) 0.4128(5) 1.0610(5) 0.0206(10) Uani 1 1 d .
O1W2 O 0.1310(4) 0.0809(5) 1.7255(5) 0.0088(11) Uiso 0.753(9) 1 d P
O1W3 O 0.1358(12) 0.1336(16) 1.7862(16) 0.0088(11) Uiso 0.247(9) 1 d P
O2W O 0.6066(11) 0.3932(14) 1.1891(14) 0.028(5) Uani 0.37(2) 1 d P
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'
Cl Cl 0.1484 0.1585 '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
O91 Cu1 O92 178.8(2) . 1_645
O91 Cu1 O22 88.6(2) . 1_645
O92 Cu1 O22 91.6(2) 1_645 1_645
O91 Cu1 O21 92.2(2) . .
O92 Cu1 O21 87.7(2) 1_645 .
O22 Cu1 O21 175.7(2) 1_645 .
O91 Cu1 O12 97.37(18) . 1_645
O92 Cu1 O12 81.52(17) 1_645 1_645
O22 Cu1 O12 76.28(17) 1_645 1_645
O21 Cu1 O12 107.75(18) . 1_645
O91 Cu1 O11 81.07(18) . .
O92 Cu1 O11 100.06(17) 1_645 .
O22 Cu1 O11 100.15(17) 1_645 .
O21 Cu1 O11 75.86(17) . .
O12 Cu1 O11 176.18(18) 1_645 .
O102 Cu2 O101 177.6(2) 1_556 .
O102 Cu2 O51 94.22(18) 1_556 2
O101 Cu2 O51 86.3(2) . 2
O102 Cu2 O52 84.96(17) 1_556 2_565
O101 Cu2 O52 94.4(2) . 2_565
O51 Cu2 O52 177.2(2) 2 2_565
O101 Cu31 O111 176.9(2) . .
O101 Cu31 O61 84.67(19) . .
O111 Cu31 O61 92.22(18) . .
O101 Cu31 O42 98.33(19) . 2_565
O111 Cu31 O42 84.73(17) . 2_565
O61 Cu31 O42 172.88(18) . 2_565
O102 Cu32 O112 168.36(17) . .
O102 Cu32 O41 94.92(18) . 2_554
O112 Cu32 O41 83.52(18) . 2_554
O102 Cu32 O62 83.54(17) . .
O112 Cu32 O62 93.34(17) . .
O41 Cu32 O62 156.82(18) 2_554 .
O102 Cu32 Cl12 97.84(13) . .
O112 Cu32 Cl12 93.79(13) . .
O41 Cu32 Cl12 99.54(14) 2_554 .
O62 Cu32 Cl12 103.59(13) . .
O102 Cu32 Cu42 128.88(13) . .
O112 Cu32 Cu42 40.00(12) . .
O41 Cu32 Cu42 92.68(13) 2_554 .
O62 Cu32 Cu42 71.07(12) . .
Cl12 Cu32 Cu42 130.43(4) . .
O71 Cu41 O112 168.11(18) . .
O71 Cu41 O111 91.19(18) . .
O112 Cu41 O111 80.68(17) . .
O71 Cu41 O1W1 92.92(19) . .
O112 Cu41 O1W1 94.97(19) . .
O111 Cu41 O1W1 175.47(18) . .
O71 Cu41 Cu42 130.31(14) . .
O112 Cu41 Cu42 41.48(12) . .
O111 Cu41 Cu42 39.31(12) . .
O1W1 Cu41 Cu42 136.41(14) . .
O72 Cu42 O111 166.77(19) . .
O72 Cu42 O112 91.45(17) . .
O111 Cu42 O112 80.06(17) . .
O72 Cu42 Cl11 95.59(14) . .
O111 Cu42 Cl11 96.87(13) . .
O112 Cu42 Cl11 149.22(12) . .
O72 Cu42 O42 100.99(17) . 2_565
O111 Cu42 O42 73.92(15) . 2_565
O112 Cu42 O42 114.90(15) . 2_565
Cl11 Cu42 O42 93.11(11) . 2_565
O72 Cu42 Cu41 129.78(13) . .
O111 Cu42 Cu41 40.45(12) . .
O112 Cu42 Cu41 39.72(12) . .
Cl11 Cu42 Cu41 131.51(5) . .
O42 Cu42 Cu41 93.68(11) 2_565 .
O72 Cu42 Cu32 82.94(13) . .
O111 Cu42 Cu32 96.26(12) . .
O112 Cu42 Cu32 38.47(11) . .
Cl11 Cu42 Cu32 112.86(5) . .
O42 Cu42 Cu32 153.37(11) 2_565 .
Cu41 Cu42 Cu32 65.08(2) . .
O81 Cu5 O32 95.8(2) . 2_665
O81 Cu5 O82 175.5(2) . 1_655
O32 Cu5 O82 85.54(19) 2_665 1_655
O81 Cu5 O31 83.6(2) . 2_554
O32 Cu5 O31 175.5(2) 2_665 2_554
O82 Cu5 O31 95.37(19) 1_655 2_554
O11 C11 C51 110.9(5) . .
O11 C11 C21 105.5(4) . .
C51 C11 C21 109.1(5) . .
C61 C21 C31 114.4(5) . .
C61 C21 C11 108.7(4) . .
C31 C21 C11 102.0(4) . .
C71 C31 C21 114.5(5) . .
C71 C31 C41 113.1(5) . .
C21 C31 C41 105.1(4) . .
O11 C41 C31 107.3(5) . .
O11 C41 C81 112.8(5) . .
C31 C41 C81 111.3(5) . .
O21 C51 O31 125.1(6) . .
O21 C51 C11 119.2(6) . .
O31 C51 C11 115.6(6) . .
O51 C61 O41 126.1(6) . .
O51 C61 C21 117.7(5) . .
O41 C61 C21 116.1(5) . .
O71 C71 O61 127.3(5) . .
O71 C71 C31 117.7(5) . .
O61 C71 C31 114.9(5) . .
O81 C81 O91 124.5(5) . .
O81 C81 C41 114.6(5) . .
O91 C81 C41 120.9(5) . .
O12 C12 C22 105.5(4) . .
O12 C12 C52 110.0(5) . .
C22 C12 C52 110.6(5) . .
C62 C22 C12 110.6(5) . .
C62 C22 C32 112.2(4) . .
C12 C22 C32 102.7(4) . .
C72 C32 C42 113.5(5) . .
C72 C32 C22 114.8(5) . .
C42 C32 C22 104.1(4) . .
O12 C42 C82 113.1(5) . .
O12 C42 C32 107.7(4) . .
C82 C42 C32 112.4(5) . .
O22 C52 O32 126.7(6) . .
O22 C52 C12 119.5(5) . .
O32 C52 C12 113.8(5) . .
O42 C62 O52 126.4(6) . .
O42 C62 C22 118.0(5) . .
O52 C62 C22 115.7(5) . .
O62 C72 O72 126.0(5) . .
O62 C72 C32 116.4(5) . .
O72 C72 C32 117.6(5) . .
O92 C82 O82 124.3(6) . .
O92 C82 C42 120.8(5) . .
O82 C82 C42 114.8(5) . .
C41 O11 C11 110.6(4) . .
C41 O11 Cu1 105.5(3) . .
C11 O11 Cu1 106.6(3) . .
C51 O21 Cu1 116.8(4) . .
C51 O31 Cu5 117.7(4) . 2
C61 O41 Cu32 131.9(4) . 2
C61 O51 Cu2 127.8(4) . 2_554
C71 O61 Cu31 130.4(4) . .
C71 O71 Cu41 126.0(4) . .
C81 O81 Cu5 127.5(4) . .
C81 O91 Cu1 119.3(4) . .
Cu31 O101 Cu2 109.1(2) . .
Cu42 O111 Cu31 109.9(2) . .
Cu42 O111 Cu41 100.24(17) . .
Cu31 O111 Cu41 105.47(19) . .
C42 O12 C12 109.1(4) . .
C42 O12 Cu1 104.2(3) . 1_465
C12 O12 Cu1 107.3(3) . 1_465
C52 O22 Cu1 118.6(4) . 1_465
C52 O32 Cu5 127.8(4) . 2_464
C62 O42 Cu31 129.4(4) . 2_564
C62 O42 Cu42 135.1(4) . 2_564
Cu31 O42 Cu42 90.96(16) 2_564 2_564
C62 O52 Cu2 128.2(4) . 2_564
C72 O62 Cu32 131.4(4) . .
C72 O72 Cu42 120.8(4) . .
C82 O82 Cu5 123.2(4) . 1_455
C82 O92 Cu1 117.7(4) . 1_465
Cu2 O102 Cu32 120.9(2) 1_554 .
Cu41 O112 Cu32 114.2(2) . .
Cu41 O112 Cu42 98.80(18) . .
Cu32 O112 Cu42 101.53(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O91 1.906(5) .
Cu1 O92 1.916(5) 1_645
Cu1 O22 2.021(5) 1_645
Cu1 O21 2.025(5) .
Cu1 O12 2.291(4) 1_645
Cu1 O11 2.298(4) .
Cu2 O102 1.898(4) 1_556
Cu2 O101 1.914(4) .
Cu2 O51 1.964(4) 2
Cu2 O52 1.979(4) 2_565
Cu31 O101 1.912(5) .
Cu31 O111 1.948(4) .
Cu31 O61 1.969(4) .
Cu31 O42 1.989(4) 2_565
Cu32 O102 1.908(4) .
Cu32 O112 1.939(4) .
Cu32 O41 2.007(5) 2_554
Cu32 O62 2.015(4) .
Cu32 Cl12 2.5200(16) .
Cu32 Cu42 3.0541(10) .
Cu41 O71 1.923(4) .
Cu41 O112 1.933(4) .
Cu41 O111 1.971(4) .
Cu41 O1W1 2.005(5) .
Cu41 Cu42 2.9893(10) .
Cu42 O72 1.907(4) .
Cu42 O111 1.924(4) .
Cu42 O112 2.004(4) .
Cu42 Cl11 2.2349(17) .
Cu42 O42 2.436(4) 2_565
Cu5 O81 1.921(5) .
Cu5 O32 1.927(4) 2_665
Cu5 O82 1.935(4) 1_655
Cu5 O31 1.960(4) 2_554
C11 O11 1.439(7) .
C11 C51 1.526(8) .
C11 C21 1.561(8) .
C21 C61 1.522(8) .
C21 C31 1.527(7) .
C31 C71 1.513(8) .
C31 C41 1.544(8) .
C41 O11 1.425(7) .
C41 C81 1.537(8) .
C51 O21 1.259(8) .
C51 O31 1.266(8) .
C61 O51 1.245(7) .
C61 O41 1.275(8) .
C71 O71 1.256(7) .
C71 O61 1.260(7) .
C81 O81 1.249(7) .
C81 O91 1.264(8) .
C12 O12 1.439(7) .
C12 C22 1.538(8) .
C12 C52 1.542(8) .
C22 C62 1.533(8) .
C22 C32 1.555(8) .
C32 C72 1.509(8) .
C32 C42 1.545(8) .
C42 O12 1.442(7) .
C42 C82 1.522(8) .
C52 O22 1.256(8) .
C52 O32 1.257(7) .
C62 O42 1.252(7) .
C62 O52 1.262(7) .
C72 O62 1.264(7) .
C72 O72 1.267(7) .
C82 O92 1.251(8) .
C82 O82 1.266(7) .
O31 Cu5 1.960(4) 2
O41 Cu32 2.007(5) 2
O51 Cu2 1.964(4) 2_554
O12 Cu1 2.291(4) 1_465
O22 Cu1 2.021(5) 1_465
O32 Cu5 1.927(4) 2_464
O42 Cu31 1.989(4) 2_564
O42 Cu42 2.436(4) 2_564
O52 Cu2 1.979(4) 2_564
O82 Cu5 1.935(4) 1_455
O92 Cu1 1.916(4) 1_465
O102 Cu2 1.899(4) 1_554
O1W2 O1W3 0.822(16) .
