#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001387.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_4001387
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 H14 Cl2 Cu7 O24'
_chemical_formula_sum            'C16 H14 Cl2 Cu7 O24'
_chemical_formula_weight         1105.95
_chemical_name_common            CuTHF65
_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                 92.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1851(2)
_cell_length_b                   10.0601(2)
_cell_length_c                   10.2537(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1462.10(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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            19282
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_T_max  0.8577
_exptl_absorpt_correction_T_min  0.4855
_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    2.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.476(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0257
_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)+(0.0245P)²+1.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                6366
_reflns_number_total             6610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071005zsi20070614_034201.cif
_cod_data_source_block           1-65-CuTHF65-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               4001387
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 0.71473(4) -0.24910(5) 0.07433(6) 0.01195(10) Uani 1 1 d .
Cu2 Cu 0.21134(3) 0.23157(4) 0.56823(5) 0.00955(9) Uani 1 1 d .
Cu31 Cu 0.22934(3) 0.12226(5) 0.29848(5) 0.01260(11) Uani 1 1 d .
Cu32 Cu 0.21842(3) 0.40681(4) -0.15630(4) 0.00734(9) Uani 1 1 d .
Cu41 Cu 0.33570(3) 0.28124(5) 0.09181(5) 0.01046(10) Uani 1 1 d .
Cu42 Cu 0.12388(3) 0.26459(4) 0.05983(4) 0.00948(10) Uani 1 1 d .
Cu5 Cu 0.71264(3) 0.25720(4) 0.06201(5) 0.00841(9) Uani 1 1 d .
Cl11 Cl 0.02980(8) 0.10602(12) -0.02243(15) 0.0353(3) Uani 1 1 d .
Cl12 Cl 0.30972(7) 0.62553(10) -0.15256(10) 0.01389(19) Uani 1 1 d .
C11 C 0.5380(3) -0.2746(4) 0.2315(4) 0.0081(7) Uani 1 1 d .
H11A H 0.505(3) -0.359(5) 0.231(5) 0.010 Uiso 1 1 d .
C21 C 0.4682(3) -0.1760(4) 0.2936(4) 0.0063(7) Uani 1 1 d .
H21A H 0.479(3) -0.181(5) 0.379(5) 0.008 Uiso 1 1 d .
C31 C 0.4980(3) -0.0443(4) 0.2341(4) 0.0086(7) Uani 1 1 d .
H31A H 0.546(3) -0.003(5) 0.288(5) 0.010 Uiso 1 1 d .
C41 C 0.5403(3) -0.0803(4) 0.1029(4) 0.0087(8) Uani 1 1 d .
H41A H 0.495(3) -0.065(5) 0.031(5) 0.010 Uiso 1 1 d .
C51 C 0.6283(3) -0.2845(4) 0.3166(4) 0.0107(8) Uani 1 1 d .
C61 C 0.3679(3) -0.2185(4) 0.2572(4) 0.0097(8) Uani 1 1 d .
C71 C 0.4187(3) 0.0580(4) 0.2218(4) 0.0097(7) Uani 1 1 d .
C81 C 0.6310(3) -0.0016(4) 0.0807(4) 0.0089(7) Uani 1 1 d .
C12 C -0.1170(3) 0.7810(4) -0.0980(4) 0.0099(7) Uani 1 1 d .
H12A H -0.094(3) 0.869(5) -0.082(5) 0.012 Uiso 1 1 d .
C22 C -0.0419(3) 0.6903(4) -0.1588(4) 0.0089(7) Uani 1 1 d .
H22A H -0.054(3) 0.686(5) -0.254(5) 0.011 Uiso 1 1 d .
C32 C -0.0609(3) 0.5542(4) -0.0912(4) 0.0084(7) Uani 1 1 d .
H32A H -0.095(3) 0.499(5) -0.135(5) 0.010 Uiso 1 1 d .
C42 C -0.1108(3) 0.5903(4) 0.0328(4) 0.0071(7) Uani 1 1 d .
H42A H -0.079(3) 0.567(5) 0.109(5) 0.009 Uiso 1 1 d .
C52 C -0.2107(3) 0.7739(4) -0.1778(4) 0.0092(8) Uani 1 1 d .
C62 C 0.0570(3) 0.7418(4) -0.1247(4) 0.0075(7) Uani 1 1 d .
C72 C 0.0259(3) 0.4701(4) -0.0675(4) 0.0067(7) Uani 1 1 d .
C82 C -0.2010(3) 0.5087(4) 0.0497(4) 0.0093(7) Uani 1 1 d .
O11 O 0.55610(19) -0.2222(3) 0.1048(3) 0.0091(5) Uani 1 1 d .
O21 O 0.7046(2) -0.2433(3) 0.2717(3) 0.0156(6) Uani 1 1 d .
O31 O 0.61913(19) -0.3266(3) 0.4314(3) 0.0126(6) Uani 1 1 d .
O41 O 0.32465(19) -0.2776(3) 0.3477(3) 0.0128(6) Uani 1 1 d .
O51 O 0.33730(19) -0.1976(3) 0.1437(3) 0.0134(6) Uani 1 1 d .
O61 O 0.35548(19) 0.0462(3) 0.3037(3) 0.0113(6) Uani 1 1 d .
O71 O 0.42563(19) 0.1460(3) 0.1354(3) 0.0129(6) Uani 1 1 d .
O81 O 0.6201(2) 0.1212(3) 0.0812(3) 0.0154(6) Uani 1 1 d .
O91 O 0.7074(2) -0.0595(3) 0.0608(3) 0.0156(6) Uani 1 1 d .
O101 O 0.2167(2) 0.0673(3) 0.4757(3) 0.0166(6) Uani 1 1 d D
H101 H 0.155(3) 0.025(6) 0.478(7) 0.053(8) Uiso 1 1 d D
O111 O 0.23130(19) 0.1544(3) 0.1125(3) 0.0099(5) Uani 1 1 d D
H111 H 0.236(5) 0.074(4) 0.064(6) 0.053(8) Uiso 1 1 d D
O12 O -0.12857(19) 0.7308(3) 0.0311(3) 0.0090(5) Uani 1 1 d .
O22 O -0.2846(2) 0.7414(3) -0.1230(3) 0.0145(6) Uani 1 1 d .
O32 O -0.20316(19) 0.8003(3) -0.2972(3) 0.0138(6) Uani 1 1 d .
O42 O 0.10405(19) 0.7882(3) -0.2152(3) 0.0105(5) Uani 1 1 d .
O52 O 0.08408(19) 0.7321(3) -0.0072(3) 0.0106(5) Uani 1 1 d .
O62 O 0.08453(19) 0.4696(3) -0.1564(3) 0.0116(6) Uani 1 1 d .
O72 O 0.03311(19) 0.4054(3) 0.0383(3) 0.0113(6) Uani 1 1 d .
O82 O -0.19100(19) 0.3862(3) 0.0279(3) 0.0125(6) Uani 1 1 d .
O92 O -0.2748(2) 0.5608(3) 0.0882(3) 0.0145(6) Uani 1 1 d .
O102 O 0.19397(18) 0.3935(3) -0.3391(3) 0.0084(5) Uani 1 1 d D
H102 H 0.1296(18) 0.411(7) -0.358(7) 0.053(8) Uiso 1 1 d D
O112 O 0.23108(19) 0.3912(3) 0.0324(3) 0.0089(5) Uani 1 1 d D
H112 H 0.226(5) 0.474(4) 0.078(6) 0.053(8) Uiso 1 1 d D
O1W O 0.4363(2) 0.4174(3) 0.0551(3) 0.0157(6) Uani 1 1 d D
H1W1 H 0.493(3) 0.382(6) 0.029(6) 0.053(8) Uiso 1 1 d D
H1W2 H 0.413(4) 0.480(5) -0.007(5) 0.053(8) Uiso 1 1 d D
O1WA O 0.1284(6) 0.0892(11) 0.7349(12) 0.164(5) 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'
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 178.66(14) . 1_645
O91 Cu1 O22 88.68(13) . 1_645
O92 Cu1 O22 91.33(13) 1_645 1_645
O91 Cu1 O21 92.19(13) . .
O92 Cu1 O21 87.90(13) 1_645 .
O22 Cu1 O21 176.07(12) 1_645 .
O91 Cu1 O12 97.12(11) . 1_645
O92 Cu1 O12 81.58(11) 1_645 1_645
O22 Cu1 O12 76.11(11) 1_645 1_645
O21 Cu1 O12 107.56(11) . 1_645
O91 Cu1 O11 80.92(11) . .
O92 Cu1 O11 100.39(11) 1_645 .
O22 Cu1 O11 100.63(11) 1_645 .
O21 Cu1 O11 75.74(11) . .
O12 Cu1 O11 176.28(11) 1_645 .
O102 Cu2 O101 174.83(12) 1_556 .
O102 Cu2 O51 94.96(12) 1_556 2
O101 Cu2 O51 89.52(13) . 2
O102 Cu2 O52 84.42(11) 1_556 2_565
O101 Cu2 O52 91.11(13) . 2_565
O51 Cu2 O52 179.36(13) 2 2_565
O102 Cu2 Cu31 142.26(8) 1_556 .
O101 Cu2 Cu31 38.46(9) . .
O51 Cu2 Cu31 101.06(8) 2 .
O52 Cu2 Cu31 79.39(8) 2_565 .
O101 Cu31 O111 171.46(13) . .
O101 Cu31 O61 88.89(12) . .
O111 Cu31 O61 92.52(12) . .
O101 Cu31 O42 94.65(12) . 2_565
O111 Cu31 O42 84.40(12) . 2_565
O61 Cu31 O42 175.49(12) . 2_565
O101 Cu31 Cu2 38.33(9) . .
O111 Cu31 Cu2 148.55(8) . .
O61 Cu31 Cu2 103.34(9) . .
O42 Cu31 Cu2 77.93(8) 2_565 .
O102 Cu32 O112 169.87(11) . .
O102 Cu32 O41 94.75(12) . 2_554
O112 Cu32 O41 83.50(12) . 2_554
O102 Cu32 O62 83.41(12) . .
O112 Cu32 O62 94.38(12) . .
O41 Cu32 O62 157.56(12) 2_554 .
O102 Cu32 Cl12 98.54(8) . .
O112 Cu32 Cl12 91.59(8) . .
O41 Cu32 Cl12 100.34(9) 2_554 .
O62 Cu32 Cl12 102.05(8) . .
O102 Cu32 Cu42 128.81(8) . .
O112 Cu32 Cu42 41.56(8) . .
O41 Cu32 Cu42 91.92(9) 2_554 .
O62 Cu32 Cu42 72.48(8) . .
Cl12 Cu32 Cu42 129.91(3) . .
O71 Cu41 O112 169.16(12) . .
O71 Cu41 O111 90.65(12) . .
O112 Cu41 O111 80.42(11) . .
O71 Cu41 O1W 93.23(12) . .
O112 Cu41 O1W 95.31(12) . .
O111 Cu41 O1W 174.62(12) . .
O71 Cu41 Cu42 129.85(9) . .
O112 Cu41 Cu42 41.14(8) . .
O111 Cu41 Cu42 39.32(8) . .
O1W Cu41 Cu42 136.44(9) . .
O72 Cu42 O111 165.23(12) . .
O72 Cu42 O112 91.36(11) . .
O111 Cu42 O112 79.13(11) . .
O72 Cu42 Cl11 95.51(9) . .
O111 Cu42 Cl11 98.54(9) . .
O112 Cu42 Cl11 147.83(9) . .
O72 Cu42 O42 99.81(11) . 2_565
O111 Cu42 O42 74.12(10) . 2_565
O112 Cu42 O42 113.16(11) . 2_565
Cl11 Cu42 O42 96.59(8) . 2_565
O72 Cu42 Cu32 83.14(8) . .
O111 Cu42 Cu32 96.26(8) . .
O112 Cu42 Cu32 39.82(8) . .
Cl11 Cu42 Cu32 109.94(5) . .
O42 Cu42 Cu32 152.97(7) 2_565 .
O72 Cu42 Cu41 129.21(9) . .
O111 Cu42 Cu41 40.02(8) . .
O112 Cu42 Cu41 39.15(8) . .
Cl11 Cu42 Cu41 131.42(4) . .
O42 Cu42 Cu41 93.56(7) 2_565 .
Cu32 Cu42 Cu41 65.225(16) . .
O81 Cu5 O32 96.66(13) . 2_665
O81 Cu5 O82 174.68(14) . 1_655
O32 Cu5 O82 85.12(13) 2_665 1_655
O81 Cu5 O31 82.95(12) . 2_554
O32 Cu5 O31 174.00(13) 2_665 2_554
O82 Cu5 O31 95.80(12) 1_655 2_554
O11 C11 C51 111.5(3) . .
O11 C11 C21 106.0(3) . .
C51 C11 C21 109.9(3) . .
C61 C21 C31 114.8(3) . .
C61 C21 C11 109.0(3) . .
C31 C21 C11 101.5(3) . .
C21 C31 C71 113.8(3) . .
C21 C31 C41 105.6(3) . .
C71 C31 C41 113.4(3) . .
O11 C41 C81 112.4(3) . .
O11 C41 C31 106.6(3) . .
C81 C41 C31 111.4(3) . .
O31 C51 O21 124.8(4) . .
O31 C51 C11 116.2(3) . .
O21 C51 C11 118.9(4) . .
O51 C61 O41 126.7(4) . .
O51 C61 C21 118.1(3) . .
O41 C61 C21 115.2(3) . .
O61 C71 O71 127.8(3) . .
O61 C71 C31 115.1(3) . .
O71 C71 C31 117.0(3) . .
O81 C81 O91 124.7(4) . .
O81 C81 C41 114.0(3) . .
O91 C81 C41 121.3(3) . .
O12 C12 C52 110.3(3) . .
O12 C12 C22 105.6(3) . .
C52 C12 C22 110.6(3) . .
C62 C22 C12 110.3(3) . .
C62 C22 C32 111.7(3) . .
C12 C22 C32 101.8(3) . .
C72 C32 C42 113.8(3) . .
C72 C32 C22 114.2(3) . .
C42 C32 C22 104.8(3) . .
O12 C42 C32 108.1(3) . .
O12 C42 C82 112.4(3) . .
C32 C42 C82 112.6(3) . .
O22 C52 O32 126.6(4) . .
O22 C52 C12 119.7(4) . .
O32 C52 C12 113.7(3) . .
O52 C62 O42 126.0(4) . .
O52 C62 C22 116.0(3) . .
O42 C62 C22 118.0(4) . .
O62 C72 O72 125.8(3) . .
O62 C72 C32 116.5(3) . .
O72 C72 C32 117.7(3) . .
O92 C82 O82 124.6(3) . .
O92 C82 C42 121.6(3) . .
O82 C82 C42 113.7(3) . .
C11 O11 C41 110.0(3) . .
C11 O11 Cu1 106.9(2) . .
C41 O11 Cu1 105.5(2) . .
C51 O21 Cu1 116.6(3) . .
C51 O31 Cu5 115.0(3) . 2
C61 O41 Cu32 132.4(3) . 2
C61 O51 Cu2 128.5(2) . 2_554
C71 O61 Cu31 128.6(3) . .
C71 O71 Cu41 126.6(3) . .
C81 O81 Cu5 128.6(3) . .
C81 O91 Cu1 119.7(2) . .
Cu2 O101 Cu31 103.21(13) . .
Cu31 O111 Cu42 109.13(13) . .
Cu31 O111 Cu41 104.73(13) . .
Cu42 O111 Cu41 100.66(12) . .
C12 O12 C42 109.4(3) . .
C12 O12 Cu1 107.2(2) . 1_465
C42 O12 Cu1 104.8(2) . 1_465
C52 O22 Cu1 118.2(3) . 1_465
C52 O32 Cu5 126.2(3) . 2_464
C62 O42 Cu31 128.0(3) . 2_564
C62 O42 Cu42 135.8(3) . 2_564
Cu31 O42 Cu42 91.71(10) 2_564 2_564
C62 O52 Cu2 127.2(2) . 2_564
C72 O62 Cu32 131.0(3) . .
C72 O72 Cu42 120.6(2) . .
C82 O82 Cu5 122.7(3) . 1_455
C82 O92 Cu1 117.2(2) . 1_465
Cu32 O102 Cu2 122.03(14) . 1_554
Cu41 O112 Cu32 113.60(13) . .
Cu41 O112 Cu42 99.71(12) . .
Cu32 O112 Cu42 98.61(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O91 1.915(3) .
Cu1 O92 1.923(3) 1_645
Cu1 O22 2.026(3) 1_645
Cu1 O21 2.035(3) .
Cu1 O12 2.293(3) 1_645
Cu1 O11 2.300(3) .
Cu2 O102 1.907(3) 1_556
Cu2 O101 1.909(3) .
Cu2 O51 1.949(3) 2
Cu2 O52 1.970(3) 2_565
Cu2 Cu31 2.9968(7) .
Cu31 O101 1.915(3) .
Cu31 O111 1.935(3) .
Cu31 O61 1.945(3) .
Cu31 O42 1.993(3) 2_565
Cu32 O102 1.897(3) .
Cu32 O112 1.942(3) .
Cu32 O41 1.989(3) 2_554
Cu32 O62 2.002(3) .
Cu32 Cl12 2.5527(10) .
Cu32 Cu42 2.9986(7) .
Cu41 O71 1.906(3) .
Cu41 O112 1.931(3) .
Cu41 O111 1.972(3) .
Cu41 O1W 2.024(3) .
Cu41 Cu42 3.0143(7) .
Cu42 O72 1.921(3) .
Cu42 O111 1.943(3) .
Cu42 O112 2.012(3) .
Cu42 Cl11 2.2245(12) .
Cu42 O42 2.394(3) 2_565
Cu5 O81 1.911(3) .
Cu5 O32 1.926(3) 2_665
Cu5 O82 1.927(3) 1_655
Cu5 O31 1.975(3) 2_554
C11 O11 1.434(5) .
C11 C51 1.524(6) .
C11 C21 1.555(5) .
C21 C61 1.519(5) .
C21 C31 1.525(5) .
C31 C71 1.526(5) .
C31 C41 1.538(5) .
C41 O11 1.445(5) .
C41 C81 1.535(5) .
C51 O31 1.263(5) .
C51 O21 1.263(5) .
C61 O51 1.244(5) .
C61 O41 1.278(5) .
C71 O61 1.258(5) .
C71 O71 1.259(5) .
C81 O81 1.245(5) .
C81 O91 1.255(5) .
C12 O12 1.432(5) .
C12 C52 1.536(5) .
C12 C22 1.552(5) .
C22 C62 1.523(5) .
C22 C32 1.563(5) .
C32 C72 1.505(5) .
C32 C42 1.523(5) .
C42 O12 1.436(4) .
C42 C82 1.535(5) .
C52 O22 1.252(5) .
C52 O32 1.261(5) .
C62 O52 1.254(5) .
C62 O42 1.255(5) .
C72 O62 1.258(5) .
C72 O72 1.266(5) .
C82 O92 1.248(5) .
C82 O82 1.262(5) .
O31 Cu5 1.975(3) 2
O41 Cu32 1.989(3) 2
O51 Cu2 1.949(3) 2_554
O12 Cu1 2.293(3) 1_465
O22 Cu1 2.026(3) 1_465
O32 Cu5 1.926(3) 2_464
O42 Cu31 1.993(3) 2_564
O42 Cu42 2.394(3) 2_564
O52 Cu2 1.970(3) 2_564
O82 Cu5 1.927(3) 1_455
O92 Cu1 1.923(3) 1_465
O102 Cu2 1.907(3) 1_554
