#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001388.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_4001388
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 O23'
_chemical_formula_sum            'C16 H14 Cl2 Cu7 O23'
_chemical_formula_weight         1089.95
_chemical_name_common            Cu-THF-105
_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                 92.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.119(3)
_cell_length_b                   10.043(2)
_cell_length_c                   10.210(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1446.7(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0296
_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       -12
_diffrn_reflns_number            9883
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    5.330
_exptl_absorpt_correction_T_max  0.8565
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.559(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0230
_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)+(0.0310P)²+1.0060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                5824
_reflns_number_total             6052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071005zsi20070614_034201.cif
_cod_data_source_block           1-105-CuTHF105-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_cell_volume        1446.8(5)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4001388
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 0.71423(3) -0.24873(4) 1.07449(5) 0.01088(10) Uani 1 1 d .
Cu2 Cu 0.21111(3) 0.23250(4) 1.56658(5) 0.00836(9) Uani 1 1 d .
Cu31 Cu 0.23054(3) 0.12650(5) 1.30052(4) 0.00905(10) Uani 1 1 d .
Cu32 Cu 0.21768(3) 0.40590(5) 0.84521(4) 0.00730(9) Uani 1 1 d .
Cu41 Cu 0.33612(3) 0.28175(5) 1.09318(4) 0.00980(10) Uani 1 1 d .
Cu42 Cu 0.12391(3) 0.26349(4) 1.05785(4) 0.00924(10) Uani 1 1 d .
Cu5 Cu 0.71219(3) 0.25737(4) 1.06187(5) 0.00784(9) Uani 1 1 d .
Cl11 Cl 0.03745(8) 0.11134(12) 0.95285(15) 0.0355(3) Uani 1 1 d .
Cl12 Cl 0.30883(7) 0.62796(9) 0.85087(9) 0.01241(18) Uani 1 1 d .
C11 C 0.5363(3) -0.2744(4) 1.2318(4) 0.0078(7) Uani 1 1 d .
H11A H 0.5060 -0.3641 1.2226 0.009 Uiso 1 1 calc R
C21 C 0.4676(3) -0.1763(4) 1.2949(4) 0.0073(7) Uani 1 1 d .
H21A H 0.4783 -0.1749 1.3923 0.009 Uiso 1 1 calc R
C31 C 0.4976(3) -0.0435(4) 1.2351(4) 0.0080(7) Uani 1 1 d .
H31A H 0.5496 -0.0055 1.2928 0.010 Uiso 1 1 calc R
C41 C 0.5403(3) -0.0806(4) 1.1025(4) 0.0077(7) Uani 1 1 d .
H41A H 0.4931 -0.0587 1.0303 0.009 Uiso 1 1 calc R
C51 C 0.6276(3) -0.2844(4) 1.3175(4) 0.0103(7) Uani 1 1 d .
C61 C 0.3672(3) -0.2181(4) 1.2588(4) 0.0081(7) Uani 1 1 d .
C71 C 0.4190(3) 0.0588(4) 1.2242(4) 0.0090(7) Uani 1 1 d .
C81 C 0.6308(3) -0.0024(4) 1.0812(4) 0.0091(7) Uani 1 1 d .
C12 C -0.1171(3) 0.7808(4) 0.9018(4) 0.0084(7) Uani 1 1 d .
H12A H -0.0935 0.8746 0.9061 0.010 Uiso 1 1 calc R
C22 C -0.0424(3) 0.6901(4) 0.8409(4) 0.0074(7) Uani 1 1 d .
H22A H -0.0537 0.6829 0.7439 0.009 Uiso 1 1 calc R
C32 C -0.0609(3) 0.5556(4) 0.9082(3) 0.0073(7) Uani 1 1 d .
H32A H -0.1059 0.5038 0.8499 0.009 Uiso 1 1 calc R
C42 C -0.1126(3) 0.5906(3) 1.0340(4) 0.0066(7) Uani 1 1 d .
H42A H -0.0682 0.5712 1.1102 0.008 Uiso 1 1 calc R
C52 C -0.2107(3) 0.7748(4) 0.8215(4) 0.0103(8) Uani 1 1 d .
C62 C 0.0564(3) 0.7418(4) 0.8736(4) 0.0092(7) Uani 1 1 d .
C72 C 0.0272(3) 0.4702(4) 0.9337(4) 0.0076(7) Uani 1 1 d .
C82 C -0.2017(3) 0.5083(4) 1.0512(4) 0.0086(7) Uani 1 1 d .
O11 O 0.55500(19) -0.2212(3) 1.1046(2) 0.0075(5) Uani 1 1 d .
O21 O 0.7037(2) -0.2441(3) 1.2723(3) 0.0133(6) Uani 1 1 d .
O31 O 0.61812(19) -0.3272(3) 1.4326(3) 0.0112(5) Uani 1 1 d .
O41 O 0.3245(2) -0.2784(3) 1.3482(3) 0.0129(6) Uani 1 1 d .
O51 O 0.33579(19) -0.1947(3) 1.1445(3) 0.0117(6) Uani 1 1 d .
O61 O 0.35502(19) 0.0465(3) 1.3060(3) 0.0116(6) Uani 1 1 d .
O71 O 0.42596(19) 0.1464(3) 1.1378(3) 0.0119(6) Uani 1 1 d .
O81 O 0.61955(19) 0.1209(3) 1.0811(3) 0.0130(6) Uani 1 1 d .
O91 O 0.7070(2) -0.0587(3) 1.0608(3) 0.0145(6) Uani 1 1 d .
O101 O 0.21317(19) 0.0671(3) 1.4757(3) 0.0110(5) Uani 1 1 d D
H101 H 0.152(2) 0.025(6) 1.481(6) 0.053(8) Uiso 1 1 d D
O111 O 0.23191(18) 0.1545(3) 1.1130(2) 0.0084(5) Uani 1 1 d D
H111 H 0.246(5) 0.073(4) 1.071(6) 0.053(8) Uiso 1 1 d D
O12 O -0.12938(19) 0.7305(3) 1.0322(3) 0.0086(5) Uani 1 1 d .
O22 O -0.2847(2) 0.7422(3) 0.8766(3) 0.0143(6) Uani 1 1 d .
O32 O -0.20365(19) 0.8012(3) 0.7015(3) 0.0135(6) Uani 1 1 d .
O42 O 0.10380(19) 0.7894(3) 0.7836(3) 0.0091(5) Uani 1 1 d .
O52 O 0.08366(19) 0.7321(3) 0.9933(3) 0.0102(5) Uani 1 1 d .
O62 O 0.08577(18) 0.4729(3) 0.8449(3) 0.0105(5) Uani 1 1 d .
O72 O 0.03268(19) 0.4046(3) 1.0385(3) 0.0108(6) Uani 1 1 d .
O82 O -0.1916(2) 0.3867(3) 1.0282(3) 0.0129(6) Uani 1 1 d .
O92 O -0.27569(19) 0.5611(3) 1.0878(3) 0.0142(6) Uani 1 1 d .
O102 O 0.19352(19) 0.3928(3) 0.6613(3) 0.0085(5) Uani 1 1 d D
H102 H 0.1272(16) 0.404(6) 0.651(6) 0.053(8) Uiso 1 1 d D
O112 O 0.23184(19) 0.3914(3) 1.0341(3) 0.0088(5) Uani 1 1 d D
H112 H 0.223(5) 0.473(4) 1.082(6) 0.053(8) Uiso 1 1 d D
O1W O 0.43740(19) 0.4178(3) 1.0568(3) 0.0147(6) Uani 1 1 d D
H1W1 H 0.484(3) 0.369(5) 1.013(5) 0.053(8) Uiso 1 1 d D
H1W2 H 0.411(4) 0.478(5) 0.991(4) 0.053(8) Uiso 1 1 d 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 178.80(13) . 1_645
O91 Cu1 O22 88.52(13) . 1_645
O92 Cu1 O22 91.30(12) 1_645 1_645
O91 Cu1 O21 92.52(12) . .
O92 Cu1 O21 87.74(12) 1_645 .
O22 Cu1 O21 176.03(12) 1_645 .
O91 Cu1 O12 97.30(11) . 1_645
O92 Cu1 O12 81.51(11) 1_645 1_645
O22 Cu1 O12 76.25(11) 1_645 1_645
O21 Cu1 O12 107.39(11) . 1_645
O91 Cu1 O11 80.79(11) . .
O92 Cu1 O11 100.41(10) 1_645 .
O22 Cu1 O11 100.58(11) 1_645 .
O21 Cu1 O11 75.83(11) . .
O12 Cu1 O11 176.39(11) 1_645 .
O102 Cu2 O101 173.07(11) 1_556 .
O102 Cu2 O51 95.21(12) 1_556 2
O101 Cu2 O51 89.94(12) . 2
O102 Cu2 O52 84.54(11) 1_556 2_565
O101 Cu2 O52 90.15(12) . 2_565
O51 Cu2 O52 178.06(12) 2 2_565
O102 Cu2 Cu31 142.76(8) 1_556 .
O101 Cu2 Cu31 39.63(8) . .
O51 Cu2 Cu31 101.13(8) 2 .
O52 Cu2 Cu31 80.14(8) 2_565 .
O101 Cu31 O61 89.53(12) . .
O101 Cu31 O111 167.94(12) . .
O61 Cu31 O111 92.65(12) . .
O101 Cu31 O42 93.87(12) . 2_565
O61 Cu31 O42 176.57(11) . 2_565
O111 Cu31 O42 83.92(11) . 2_565
O101 Cu31 Cl12 99.80(9) . 2_565
O61 Cu31 Cl12 90.49(9) . 2_565
O111 Cu31 Cl12 92.04(8) . 2_565
O42 Cu31 Cl12 89.40(8) 2_565 2_565
O101 Cu31 Cu2 39.47(8) . .
O61 Cu31 Cu2 103.90(9) . .
O111 Cu31 Cu2 149.98(8) . .
O42 Cu31 Cu2 79.10(8) 2_565 .
Cl12 Cu31 Cu2 63.41(3) 2_565 .
O102 Cu32 O112 170.61(12) . .
O102 Cu32 O41 94.53(12) . 2_554
O112 Cu32 O41 83.44(12) . 2_554
O102 Cu32 O62 83.57(11) . .
O112 Cu32 O62 95.10(11) . .
O41 Cu32 O62 159.48(12) 2_554 .
O102 Cu32 Cl12 98.82(9) . .
O112 Cu32 Cl12 90.57(9) . .
O41 Cu32 Cl12 100.39(9) 2_554 .
O62 Cu32 Cl12 100.09(8) . .
O102 Cu32 Cu42 128.59(8) . .
O112 Cu32 Cu42 42.63(8) . .
O41 Cu32 Cu42 92.15(9) 2_554 .
O62 Cu32 Cu42 73.63(8) . .
Cl12 Cu32 Cu42 129.82(3) . .
O71 Cu41 O112 169.29(12) . .
O71 Cu41 O111 90.34(11) . .
O112 Cu41 O111 80.61(11) . .
O71 Cu41 O1W 93.26(12) . .
O112 Cu41 O1W 95.39(12) . .
O111 Cu41 O1W 174.67(11) . .
O71 Cu41 Cu42 129.56(9) . .
O112 Cu41 Cu42 41.27(8) . .
O111 Cu41 Cu42 39.36(8) . .
O1W Cu41 Cu42 136.61(8) . .
O72 Cu42 O111 164.06(12) . .
O72 Cu42 O112 91.39(11) . .
O111 Cu42 O112 78.76(11) . .
O72 Cu42 Cl11 96.00(9) . .
O111 Cu42 Cl11 99.46(9) . .
O112 Cu42 Cl11 142.16(9) . .
O72 Cu42 O42 99.18(10) . 2_565
O111 Cu42 O42 73.51(10) . 2_565
O112 Cu42 O42 112.03(10) . 2_565
Cl11 Cu42 O42 103.32(8) . 2_565
O72 Cu42 Cu32 83.36(8) . .
O111 Cu42 Cu32 96.72(8) . .
O112 Cu42 Cu32 40.63(8) . .
Cl11 Cu42 Cu32 103.47(5) . .
O42 Cu42 Cu32 152.65(7) 2_565 .
O72 Cu42 Cu41 128.91(8) . .
O111 Cu42 Cu41 39.89(8) . .
O112 Cu42 Cu41 38.88(8) . .
Cl11 Cu42 Cu41 129.05(4) . .
O42 Cu42 Cu41 92.97(7) 2_565 .
Cu32 Cu42 Cu41 65.61(3) . .
O81 Cu5 O32 96.38(13) . 2_665
O81 Cu5 O82 174.79(13) . 1_655
O32 Cu5 O82 85.28(13) 2_665 1_655
O81 Cu5 O31 82.95(12) . 2_554
O32 Cu5 O31 173.96(12) 2_665 2_554
O82 Cu5 O31 95.92(12) 1_655 2_554
Cu32 Cl12 Cu31 125.25(4) . 2_564
O11 C11 C51 111.1(3) . .
O11 C11 C21 106.2(3) . .
C51 C11 C21 109.4(3) . .
C61 C21 C31 114.5(3) . .
C61 C21 C11 108.6(3) . .
C31 C21 C11 101.7(3) . .
C71 C31 C21 114.0(3) . .
C71 C31 C41 114.1(3) . .
C21 C31 C41 105.1(3) . .
O11 C41 C81 113.0(3) . .
O11 C41 C31 106.6(3) . .
C81 C41 C31 110.9(3) . .
O21 C51 O31 125.1(4) . .
O21 C51 C11 118.9(3) . .
O31 C51 C11 115.8(3) . .
O51 C61 O41 126.7(3) . .
O51 C61 C21 118.1(3) . .
O41 C61 C21 115.1(3) . .
O71 C71 O61 127.8(4) . .
O71 C71 C31 116.9(3) . .
O61 C71 C31 115.3(3) . .
O91 C81 O81 124.3(4) . .
O91 C81 C41 121.8(3) . .
O81 C81 C41 113.8(3) . .
O12 C12 C52 110.5(3) . .
O12 C12 C22 105.8(3) . .
C52 C12 C22 110.6(3) . .
C62 C22 C32 111.9(3) . .
C62 C22 C12 110.3(3) . .
C32 C22 C12 102.0(3) . .
C72 C32 C42 113.3(3) . .
C72 C32 C22 114.7(3) . .
C42 C32 C22 105.4(3) . .
O12 C42 C82 113.5(3) . .
O12 C42 C32 107.4(3) . .
C82 C42 C32 113.1(3) . .
O22 C52 O32 126.3(4) . .
O22 C52 C12 119.3(4) . .
O32 C52 C12 114.5(3) . .
O42 C62 O52 125.7(4) . .
O42 C62 C22 118.9(3) . .
O52 C62 C22 115.4(3) . .
O62 C72 O72 127.4(3) . .
O62 C72 C32 114.9(3) . .
O72 C72 C32 117.6(3) . .
O92 C82 O82 125.1(3) . .
O92 C82 C42 120.8(3) . .
O82 C82 C42 114.0(3) . .
C41 O11 C11 110.5(3) . .
C41 O11 Cu1 105.0(2) . .
C11 O11 Cu1 106.9(2) . .
C51 O21 Cu1 117.1(3) . .
C51 O31 Cu5 114.2(3) . 2
C61 O41 Cu32 133.0(3) . 2
C61 O51 Cu2 128.9(2) . 2_554
C71 O61 Cu31 127.9(2) . .
C71 O71 Cu41 126.9(2) . .
C81 O81 Cu5 128.6(3) . .
C81 O91 Cu1 119.1(2) . .
Cu2 O101 Cu31 100.90(12) . .
Cu31 O111 Cu42 109.36(12) . .
Cu31 O111 Cu41 103.40(12) . .
Cu42 O111 Cu41 100.75(12) . .
C42 O12 C12 109.4(3) . .
C42 O12 Cu1 104.5(2) . 1_465
C12 O12 Cu1 107.1(2) . 1_465
C52 O22 Cu1 118.5(3) . 1_465
C52 O32 Cu5 126.1(3) . 2_464
C62 O42 Cu31 127.2(3) . 2_564
C62 O42 Cu42 135.1(2) . 2_564
Cu31 O42 Cu42 92.25(10) 2_564 2_564
C62 O52 Cu2 126.5(2) . 2_564
C72 O62 Cu32 129.7(2) . .
C72 O72 Cu42 119.6(2) . .
C82 O82 Cu5 122.6(3) . 1_455
C82 O92 Cu1 117.6(2) . 1_465
Cu2 O102 Cu32 122.69(14) 1_554 .
Cu41 O112 Cu32 113.91(13) . .
Cu41 O112 Cu42 99.85(12) . .
Cu32 O112 Cu42 96.74(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O91 1.916(3) .
Cu1 O92 1.920(3) 1_645
Cu1 O22 2.023(3) 1_645
Cu1 O21 2.031(3) .
Cu1 O12 2.275(3) 1_645
Cu1 O11 2.297(3) .
Cu2 O102 1.899(3) 1_556
Cu2 O101 1.903(3) .
Cu2 O51 1.942(3) 2
Cu2 O52 1.955(3) 2_565
Cu2 Cu31 2.9402(8) .
Cu31 O101 1.910(3) .
Cu31 O61 1.931(3) .
Cu31 O111 1.936(3) .
Cu31 O42 1.980(3) 2_565
Cu31 Cl12 2.7430(11) 2_565
Cu32 O102 1.900(3) .
Cu32 O112 1.937(3) .
Cu32 O41 1.978(3) 2_554
Cu32 O62 1.980(3) .
Cu32 Cl12 2.5744(11) .
Cu32 Cu42 2.9545(9) .
Cu41 O71 1.903(3) .
Cu41 O112 1.918(3) .
Cu41 O111 1.965(3) .
Cu41 O1W 2.022(3) .
Cu41 Cu42 3.0098(9) .
Cu42 O72 1.920(3) .
Cu42 O111 1.943(3) .
Cu42 O112 2.015(3) .
Cu42 Cl11 2.2081(13) .
Cu42 O42 2.392(3) 2_565
Cu5 O81 1.910(3) .
Cu5 O32 1.914(3) 2_665
Cu5 O82 1.920(3) 1_655
Cu5 O31 1.966(3) 2_554
Cl12 Cu31 2.7431(11) 2_564
C11 O11 1.438(4) .
C11 C51 1.534(5) .
C11 C21 1.540(5) .
C21 C61 1.511(5) .
C21 C31 1.533(5) .
C31 C71 1.513(5) .
C31 C41 1.548(5) .
C41 O11 1.427(4) .
C41 C81 1.523(5) .
C51 O21 1.252(5) .
C51 O31 1.263(5) .
C61 O51 1.255(5) .
C61 O41 1.267(5) .
C71 O71 1.253(5) .
C71 O61 1.259(4) .
C81 O91 1.239(5) .
C81 O81 1.248(5) .
C12 O12 1.440(4) .
C12 C52 1.530(5) .
C12 C22 1.543(5) .
C22 C62 1.513(5) .
C22 C32 1.543(5) .
C32 C72 1.525(5) .
C32 C42 1.541(5) .
C42 O12 1.425(4) .
C42 C82 1.521(5) .
C52 O22 1.249(5) .
C52 O32 1.261(5) .
C62 O42 1.253(5) .
C62 O52 1.271(5) .
C72 O62 1.250(4) .
C72 O72 1.256(5) .
C82 O92 1.242(5) .
C82 O82 1.254(5) .
O31 Cu5 1.966(3) 2
O41 Cu32 1.978(3) 2
O51 Cu2 1.942(3) 2_554
O12 Cu1 2.275(3) 1_465
O22 Cu1 2.023(3) 1_465
O32 Cu5 1.914(3) 2_464
O42 Cu31 1.980(3) 2_564
O42 Cu42 2.392(3) 2_564
O52 Cu2 1.955(3) 2_564
O82 Cu5 1.920(3) 1_455
O92 Cu1 1.920(3) 1_465
O102 Cu2 1.899(3) 1_554
