#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001390.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_4001390
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 H17 Cl2 Cu7 N O23'
_chemical_formula_sum            'C16 H14 Cl2 Cu7 N O23'
_chemical_formula_weight         1103.96
_chemical_name_common            CuTHFTC-dehy-NH3
_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                 92.258(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1601(3)
_cell_length_b                   10.0452(2)
_cell_length_c                   10.2294(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1453.91(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0313
_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       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19845
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    5.306
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.3624
_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    2.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.560(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0288
_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)+(0.0273P)²+3.5424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                6029
_reflns_number_total             6351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071005zsi20070614_034201.cif
_cod_data_source_block           CuTHFNH3
_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        1453.9(5)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4001390
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 0.71465(4) -0.24883(5) 1.07438(7) 0.01123(12) Uani 1 1 d .
Cu2 Cu 0.21149(4) 0.23228(5) 1.56765(6) 0.00871(11) Uani 1 1 d .
Cu31 Cu 0.22966(4) 0.12341(6) 1.29936(6) 0.01136(13) Uani 1 1 d .
Cu32 Cu 0.21828(4) 0.40664(5) 0.84395(5) 0.00658(11) Uani 1 1 d .
Cu41 Cu 0.33564(4) 0.28111(6) 1.09231(6) 0.01006(12) Uani 1 1 d .
Cu42 Cu 0.12383(4) 0.26386(5) 1.05891(6) 0.00878(12) Uani 1 1 d .
Cu5 Cu 0.71256(4) 0.25734(5) 1.06207(6) 0.00781(11) Uani 1 1 d .
Cl11 Cl 0.03218(11) 0.10757(15) 0.9700(2) 0.0426(5) Uani 1 1 d .
Cl12 Cl 0.30909(8) 0.62662(11) 0.84853(12) 0.0132(2) Uani 1 1 d .
C11 C 0.5375(3) -0.2750(4) 1.2319(5) 0.0092(9) Uani 1 1 d .
H11A H 0.5074 -0.3648 1.2228 0.011 Uiso 1 1 calc R
C21 C 0.4684(3) -0.1765(4) 1.2938(5) 0.0045(8) Uani 1 1 d .
H21A H 0.4789 -0.1750 1.3911 0.005 Uiso 1 1 calc R
C31 C 0.4981(3) -0.0441(4) 1.2351(5) 0.0063(9) Uani 1 1 d .
H31A H 0.5496 -0.0053 1.2929 0.008 Uiso 1 1 calc R
C41 C 0.5403(3) -0.0808(4) 1.1029(5) 0.0081(9) Uani 1 1 d .
H41A H 0.4929 -0.0594 1.0309 0.010 Uiso 1 1 calc R
C51 C 0.6280(4) -0.2844(5) 1.3166(5) 0.0117(10) Uani 1 1 d .
C61 C 0.3676(3) -0.2187(5) 1.2577(5) 0.0088(9) Uani 1 1 d .
C71 C 0.4184(3) 0.0573(4) 1.2216(5) 0.0096(9) Uani 1 1 d .
C81 C 0.6308(3) -0.0017(4) 1.0809(5) 0.0085(9) Uani 1 1 d .
C12 C -0.1165(3) 0.7816(4) 0.9025(5) 0.0091(9) Uani 1 1 d .
H12A H -0.0931 0.8754 0.9069 0.011 Uiso 1 1 calc R
C22 C -0.0421(3) 0.6901(4) 0.8413(5) 0.0073(9) Uani 1 1 d .
H22A H -0.0532 0.6832 0.7444 0.009 Uiso 1 1 calc R
C32 C -0.0607(3) 0.5544(4) 0.9094(5) 0.0078(9) Uani 1 1 d .
H32A H -0.1061 0.5028 0.8516 0.009 Uiso 1 1 calc R
C42 C -0.1107(3) 0.5900(4) 1.0334(5) 0.0068(9) Uani 1 1 d .
H42A H -0.0667 0.5704 1.1098 0.008 Uiso 1 1 calc R
C52 C -0.2105(3) 0.7743(4) 0.8225(5) 0.0096(10) Uani 1 1 d .
C62 C 0.0570(3) 0.7420(4) 0.8756(5) 0.0099(9) Uani 1 1 d .
C72 C 0.0264(3) 0.4700(4) 0.9333(5) 0.0058(9) Uani 1 1 d .
C82 C -0.2008(3) 0.5085(4) 1.0492(5) 0.0081(9) Uani 1 1 d .
O11 O 0.5559(2) -0.2221(3) 1.1052(3) 0.0082(6) Uani 1 1 d .
O21 O 0.7044(2) -0.2436(3) 1.2721(4) 0.0151(8) Uani 1 1 d .
O31 O 0.6195(2) -0.3262(3) 1.4313(4) 0.0122(7) Uani 1 1 d .
O41 O 0.3252(2) -0.2788(4) 1.3467(4) 0.0142(8) Uani 1 1 d .
O51 O 0.3367(2) -0.1971(4) 1.1441(3) 0.0136(7) Uani 1 1 d .
O61 O 0.3553(2) 0.0459(3) 1.3040(3) 0.0106(7) Uani 1 1 d .
O71 O 0.4255(2) 0.1457(3) 1.1362(4) 0.0132(7) Uani 1 1 d .
O81 O 0.6199(2) 0.1216(3) 1.0817(4) 0.0132(8) Uani 1 1 d .
O91 O 0.7068(3) -0.0597(3) 1.0602(4) 0.0153(7) Uani 1 1 d .
O101 O 0.2161(3) 0.0680(3) 1.4762(4) 0.0148(7) Uani 1 1 d D
H101 H 0.161(4) 0.023(8) 1.505(9) 0.076(13) Uiso 1 1 d D
O111 O 0.2312(2) 0.1544(3) 1.1132(3) 0.0088(7) Uani 1 1 d D
H111 H 0.232(7) 0.071(5) 1.068(8) 0.076(13) Uiso 1 1 d D
O12 O -0.1289(2) 0.7307(3) 1.0315(3) 0.0087(7) Uani 1 1 d .
O22 O -0.2846(2) 0.7421(3) 0.8772(4) 0.0140(8) Uani 1 1 d .
O32 O -0.2036(2) 0.7995(4) 0.7025(4) 0.0134(7) Uani 1 1 d .
O42 O 0.1039(2) 0.7890(3) 0.7846(4) 0.0117(7) Uani 1 1 d .
O52 O 0.0840(2) 0.7318(3) 0.9930(3) 0.0095(7) Uani 1 1 d .
O62 O 0.0850(2) 0.4707(3) 0.8434(4) 0.0121(7) Uani 1 1 d .
O72 O 0.0331(2) 0.4046(3) 1.0382(3) 0.0111(7) Uani 1 1 d .
O82 O -0.1913(2) 0.3860(3) 1.0274(4) 0.0123(7) Uani 1 1 d .
O92 O -0.2749(2) 0.5610(3) 1.0875(4) 0.0145(7) Uani 1 1 d .
O102 O 0.1940(2) 0.3938(3) 0.6608(3) 0.0079(6) Uani 1 1 d D
H102 H 0.129(2) 0.395(9) 0.631(9) 0.076(13) Uiso 1 1 d D
O112 O 0.2313(2) 0.3912(3) 1.0324(3) 0.0081(7) Uani 1 1 d D
H112 H 0.216(7) 0.339(7) 1.108(6) 0.076(13) Uiso 1 1 d D
O1W O 0.4361(2) 0.4169(4) 1.0565(4) 0.0156(7) Uani 1 1 d D
H1W1 H 0.495(3) 0.378(8) 1.041(7) 0.076(13) Uiso 1 1 d D
H1W2 H 0.401(5) 0.415(9) 0.975(4) 0.076(13) Uiso 1 1 d D
N1 N 0.1290(10) 0.0972(17) 1.747(2) 0.231(12) 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'
N N 0.0061 0.0033 '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 178.85(17) . 1_645
O91 Cu1 O22 88.39(16) . 1_645
O92 Cu1 O22 91.23(16) 1_645 1_645
O91 Cu1 O21 92.50(16) . .
O92 Cu1 O21 87.95(16) 1_645 .
O22 Cu1 O21 176.05(15) 1_645 .
O91 Cu1 O12 97.43(13) . 1_645
O92 Cu1 O12 81.43(13) 1_645 1_645
O22 Cu1 O12 76.18(14) 1_645 1_645
O21 Cu1 O12 107.50(14) . 1_645
O91 Cu1 O11 80.77(14) . .
O92 Cu1 O11 100.38(13) 1_645 .
O22 Cu1 O11 100.70(14) 1_645 .
O21 Cu1 O11 75.66(14) . .
O12 Cu1 O11 176.49(14) 1_645 .
O101 Cu2 O102 174.39(15) . 1_556
O101 Cu2 O51 89.53(16) . 2
O102 Cu2 O51 95.08(15) 1_556 2
O101 Cu2 O52 90.97(15) . 2_565
O102 Cu2 O52 84.38(14) 1_556 2_565
O51 Cu2 O52 179.11(16) 2 2_565
O101 Cu2 Cu31 38.76(11) . .
O102 Cu2 Cu31 142.47(10) 1_556 .
O51 Cu2 Cu31 101.18(11) 2 .
O52 Cu2 Cu31 79.66(10) 2_565 .
O101 Cu31 O111 170.72(15) . .
O101 Cu31 O61 89.21(15) . .
O111 Cu31 O61 92.47(15) . .
O101 Cu31 O42 94.45(15) . 2_565
O111 Cu31 O42 84.17(15) . 2_565
O61 Cu31 O42 176.00(15) . 2_565
O101 Cu31 Cu2 38.51(10) . .
O111 Cu31 Cu2 148.82(10) . .
O61 Cu31 Cu2 103.73(11) . .
O42 Cu31 Cu2 78.32(11) 2_565 .
O102 Cu32 O112 170.16(14) . .
O102 Cu32 O41 94.52(15) . 2_554
O112 Cu32 O41 83.76(15) . 2_554
O102 Cu32 O62 83.37(15) . .
O112 Cu32 O62 94.67(15) . .
O41 Cu32 O62 158.51(15) 2_554 .
O102 Cu32 Cl12 98.53(10) . .
O112 Cu32 Cl12 91.31(10) . .
O41 Cu32 Cl12 100.14(12) 2_554 .
O62 Cu32 Cl12 101.33(10) . .
O102 Cu32 Cu42 128.77(10) . .
O112 Cu32 Cu42 41.91(10) . .
O41 Cu32 Cu42 92.43(11) 2_554 .
O62 Cu32 Cu42 72.88(10) . .
Cl12 Cu32 Cu42 129.90(4) . .
O71 Cu41 O112 169.19(15) . .
O71 Cu41 O111 90.60(14) . .
O112 Cu41 O111 80.55(13) . .
O71 Cu41 O1W 93.23(15) . .
O112 Cu41 O1W 95.26(14) . .
O111 Cu41 O1W 174.84(15) . .
O71 Cu41 Cu42 129.74(11) . .
O112 Cu41 Cu42 41.29(10) . .
O111 Cu41 Cu42 39.28(9) . .
O1W Cu41 Cu42 136.54(10) . .
O72 Cu42 O111 164.64(15) . .
O72 Cu42 O112 91.32(14) . .
O111 Cu42 O112 79.10(13) . .
O72 Cu42 Cl11 95.66(11) . .
O111 Cu42 Cl11 98.97(11) . .
O112 Cu42 Cl11 146.14(12) . .
O72 Cu42 O42 99.55(13) . 2_565
O111 Cu42 O42 73.72(13) . 2_565
O112 Cu42 O42 112.87(13) . 2_565
Cl11 Cu42 O42 98.59(11) . 2_565
O72 Cu42 Cu32 83.22(10) . .
O111 Cu42 Cu32 96.56(10) . .
O112 Cu42 Cu32 39.93(10) . .
Cl11 Cu42 Cu32 108.13(6) . .
O42 Cu42 Cu32 152.78(9) 2_565 .
O72 Cu42 Cu41 129.08(10) . .
O111 Cu42 Cu41 40.00(10) . .
O112 Cu42 Cu41 39.12(9) . .
Cl11 Cu42 Cu41 130.85(5) . .
O42 Cu42 Cu41 93.34(9) 2_565 .
Cu32 Cu42 Cu41 65.34(3) . .
O81 Cu5 O32 96.69(15) . 2_665
O81 Cu5 O82 174.67(17) . 1_655
O32 Cu5 O82 85.19(15) 2_665 1_655
O81 Cu5 O31 83.00(15) . 2_554
O32 Cu5 O31 174.09(16) 2_665 2_554
O82 Cu5 O31 95.64(15) 1_655 2_554
O11 C11 C51 111.0(4) . .
O11 C11 C21 105.9(3) . .
C51 C11 C21 109.8(4) . .
C61 C21 C31 114.7(4) . .
C61 C21 C11 108.9(4) . .
C31 C21 C11 102.0(3) . .
C71 C31 C21 113.8(4) . .
C71 C31 C41 113.0(4) . .
C21 C31 C41 105.0(4) . .
O11 C41 C81 112.7(4) . .
O11 C41 C31 106.6(4) . .
C81 C41 C31 111.1(4) . .
O31 C51 O21 124.1(5) . .
O31 C51 C11 116.3(4) . .
O21 C51 C11 119.4(4) . .
O51 C61 O41 126.6(4) . .
O51 C61 C21 118.1(4) . .
O41 C61 C21 115.2(4) . .
O71 C71 O61 127.7(4) . .
O71 C71 C31 117.2(4) . .
O61 C71 C31 115.0(4) . .
O81 C81 O91 124.8(4) . .
O81 C81 C41 114.2(4) . .
O91 C81 C41 120.9(4) . .
O12 C12 C52 109.8(4) . .
O12 C12 C22 105.7(4) . .
C52 C12 C22 110.2(4) . .
C62 C22 C12 109.8(4) . .
C62 C22 C32 111.5(4) . .
C12 C22 C32 102.0(4) . .
C72 C32 C42 113.7(4) . .
C72 C32 C22 114.4(4) . .
C42 C32 C22 105.1(4) . .
O12 C42 C32 108.0(4) . .
O12 C42 C82 112.2(4) . .
C32 C42 C82 112.4(4) . .
O22 C52 O32 125.8(4) . .
O22 C52 C12 119.9(5) . .
O32 C52 C12 114.3(4) . .
O52 C62 O42 126.2(4) . .
O52 C62 C22 115.9(4) . .
O42 C62 C22 117.8(5) . .
O72 C72 O62 126.5(4) . .
O72 C72 C32 117.7(4) . .
O62 C72 C32 115.8(4) . .
O92 C82 O82 124.4(4) . .
O92 C82 C42 121.3(4) . .
O82 C82 C42 114.1(4) . .
C11 O11 C41 110.4(3) . .
C11 O11 Cu1 107.1(3) . .
C41 O11 Cu1 105.3(2) . .
C51 O21 Cu1 116.5(3) . .
C51 O31 Cu5 115.6(3) . 2
C61 O41 Cu32 133.0(3) . 2
C61 O51 Cu2 128.8(3) . 2_554
C71 O61 Cu31 128.4(3) . .
C71 O71 Cu41 126.8(3) . .
C81 O81 Cu5 128.5(3) . .
C81 O91 Cu1 120.0(3) . .
Cu2 O101 Cu31 102.73(16) . .
Cu31 O111 Cu42 109.54(16) . .
Cu31 O111 Cu41 104.39(15) . .
Cu42 O111 Cu41 100.72(15) . .
C12 O12 C42 109.6(3) . .
C12 O12 Cu1 107.4(3) . 1_465
C42 O12 Cu1 105.1(2) . 1_465
C52 O22 Cu1 118.2(3) . 1_465
C52 O32 Cu5 127.0(3) . 2_464
C62 O42 Cu31 127.5(3) . 2_564
C62 O42 Cu42 135.7(3) . 2_564
Cu31 O42 Cu42 91.84(13) 2_564 2_564
C62 O52 Cu2 126.9(3) . 2_564
C72 O62 Cu32 130.2(3) . .
C72 O72 Cu42 120.5(3) . .
C82 O82 Cu5 122.9(3) . 1_455
C82 O92 Cu1 117.5(3) . 1_465
Cu32 O102 Cu2 122.04(17) . 1_554
Cu41 O112 Cu32 113.86(16) . .
Cu41 O112 Cu42 99.58(15) . .
Cu32 O112 Cu42 98.16(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O91 1.909(3) .
Cu1 O92 1.920(3) 1_645
Cu1 O22 2.019(4) 1_645
Cu1 O21 2.034(4) .
Cu1 O12 2.284(3) 1_645
Cu1 O11 2.299(3) .
Cu2 O101 1.899(3) .
Cu2 O102 1.903(3) 1_556
Cu2 O51 1.941(3) 2
Cu2 O52 1.965(3) 2_565
Cu2 Cu31 2.9749(10) .
Cu31 O101 1.910(4) .
Cu31 O111 1.931(3) .
Cu31 O61 1.941(3) .
Cu31 O42 1.987(3) 2_565
Cu32 O102 1.896(3) .
Cu32 O112 1.936(3) .
Cu32 O41 1.985(3) 2_554
Cu32 O62 1.994(3) .
Cu32 Cl12 2.5562(13) .
Cu32 Cu42 2.9854(10) .
Cu41 O71 1.905(3) .
Cu41 O112 1.926(3) .
Cu41 O111 1.969(3) .
Cu41 O1W 2.015(4) .
Cu41 Cu42 3.0102(10) .
Cu42 O72 1.916(3) .
Cu42 O111 1.940(3) .
Cu42 O112 2.015(3) .
Cu42 Cl11 2.2097(16) .
Cu42 O42 2.396(4) 2_565
Cu5 O81 1.908(3) .
Cu5 O32 1.915(4) 2_665
Cu5 O82 1.921(3) 1_655
Cu5 O31 1.966(4) 2_554
C11 O11 1.434(6) .
C11 C51 1.521(7) .
C11 C21 1.545(6) .
C21 C61 1.521(6) .
C21 C31 1.525(6) .
C31 C71 1.523(6) .
C31 C41 1.544(7) .
C41 O11 1.437(5) .
C41 C81 1.532(6) .
C51 O31 1.257(6) .
C51 O21 1.259(6) .
C61 O51 1.244(6) .
C61 O41 1.264(6) .
C71 O71 1.253(6) .
C71 O61 1.257(6) .
C81 O81 1.248(5) .
C81 O91 1.249(6) .
C12 O12 1.432(6) .
C12 C52 1.536(7) .
C12 C22 1.549(6) .
C22 C62 1.524(6) .
C22 C32 1.558(6) .
C32 C72 1.509(6) .
C32 C42 1.520(6) .
C42 O12 1.437(5) .
C42 C82 1.529(6) .
C52 O22 1.252(6) .
C52 O32 1.260(6) .
C62 O52 1.251(6) .
C62 O42 1.257(6) .
C72 O72 1.259(6) .
C72 O62 1.262(6) .
C82 O92 1.250(6) .
C82 O82 1.259(6) .
O31 Cu5 1.966(4) 2
O41 Cu32 1.985(3) 2
O51 Cu2 1.941(3) 2_554
O12 Cu1 2.284(3) 1_465
O22 Cu1 2.019(4) 1_465
O32 Cu5 1.915(4) 2_464
O42 Cu31 1.987(3) 2_564
O42 Cu42 2.396(4) 2_564
O52 Cu2 1.965(3) 2_564
O82 Cu5 1.921(3) 1_455
O92 Cu1 1.920(3) 1_465
O102 Cu2 1.903(3) 1_554
