#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179031 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122936.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_4122936
loop_
_publ_author_name
'Zhang, Zhongyue'
'Yoshikawa, Hirofumi'
'Awaga, Kunio'
_publ_section_title
;
 Monitoring the Solid-State Electrochemistry of Cu(2,7-AQDC) (AQDC =
 Anthraquinone Dicarboxylate) in a Lithium Battery: Coexistence of Metal
 and Ligand Redox Activities in a Metal-Organic Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141110144839000
_journal_paper_doi               10.1021/ja508197w
_journal_year                    2014
_chemical_formula_moiety         Cu(2+)(C16H6O62-)
_chemical_formula_sum            'C16 H6 Cu O6'
_chemical_formula_weight         357.75
_chemical_melting_point          ?
_chemical_name_common            Cu(2,7-AQDC)
_chemical_name_systematic
;
 Copper 2,7-anthraquinone dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.86(3)
_cell_angle_beta                 106.47(3)
_cell_angle_gamma                104.87(3)
_cell_formula_units_Z            6
_cell_length_a                   13.780(3)
_cell_length_b                   16.661(3)
_cell_length_c                   19.202(4)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3820(2)
_computing_cell_refinement       'CrystalClear 2.0'
_computing_data_collection       'CrystalClear 2.0'
_computing_data_reduction        'CrystalClear 2.0'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku RA-micro7'
_diffrn_measurement_method       θ/2θ
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.1793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40931
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         16772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0890
_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)+(0.1278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2646
_reflns_number_gt                6052
_reflns_number_total             16772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508197w_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        3819.6(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.93981(5) 0.03761(5) 0.03089(5) 0.0522(3) Uani 1 1 d .
Cu2 Cu 1.95975(7) 0.41106(5) -0.02849(5) 0.0604(3) Uani 1 1 d .
Cu3 Cu -0.03580(6) -0.04011(6) -0.57684(4) 0.0545(3) Uani 1 1 d .
O1 O 0.8591(3) 0.0281(3) -0.0758(3) 0.0529(12) Uani 1 1 d .
O2 O 2.0337(4) 0.4298(4) 0.0842(4) 0.0761(16) Uani 1 1 d .
O3 O 1.8341(4) 0.4298(3) -0.0050(3) 0.0777(15) Uani 1 1 d .
O6 O 1.0477(3) 0.1526(3) 0.0489(3) 0.0550(11) Uani 1 1 d .
O9 O 0.1071(4) -0.0543(3) -0.5530(3) 0.0632(13) Uani 1 1 d .
C10 C 0.8815(5) -0.0085(5) -0.1302(5) 0.063(2) Uani 1 1 d .
C11 C 1.8336(6) 0.5060(5) 0.0307(4) 0.0589(18) Uani 1 1 d .
C15 C 0.1786(5) -0.0286(5) -0.4825(4) 0.0535(17) Uani 1 1 d .
O16 O 1.4992(4) 0.2621(4) 0.0093(4) 0.111(2) Uani 1 1 d .
C18 C 0.6340(5) -0.0336(5) -0.2986(4) 0.0558(17) Uani 1 1 d .
C19 C 1.1302(5) 0.1551(5) 0.0321(4) 0.0538(17) Uani 1 1 d .
O20 O 0.5078(4) 0.0126(4) -0.2533(3) 0.0910(18) Uani 1 1 d .
C22 C 1.3889(5) 0.3275(5) 0.0598(4) 0.0584(18) Uani 1 1 d .
C23 C 0.7560(6) -0.0857(6) -0.3551(5) 0.083(3) Uani 1 1 d .
H23 H 0.7735 -0.1086 -0.3987 0.099 Uiso 1 1 calc R
C24 C 0.4482(5) -0.0433(5) -0.3910(4) 0.0540(17) Uani 1 1 d .
C25 C 0.2785(6) -0.0498(5) -0.4739(4) 0.0592(18) Uani 1 1 d .
C27 C 1.5678(5) 0.4195(4) 0.0563(4) 0.0623(19) Uani 1 1 d .
C28 C 1.6585(5) 0.4225(4) 0.0368(4) 0.0594(19) Uani 1 1 d .
H28 H 1.6678 0.3684 0.0144 0.071 Uiso 1 1 calc R
C29 C 2.0821(7) 0.5062(6) 0.1404(5) 0.066(2) Uani 1 1 d .
C30 C 1.3109(5) 0.2488(5) 0.0418(4) 0.065(2) Uani 1 1 d .
H30 H 1.3224 0.1951 0.0217 0.078 Uiso 1 1 calc R
C31 C 0.3533(5) -0.0264(5) -0.4006(4) 0.0585(19) Uani 1 1 d .
H31 H 0.3397 0.0016 -0.3565 0.070 Uiso 1 1 calc R
C32 C 1.2139(4) 0.2450(4) 0.0522(4) 0.0459(15) Uani 1 1 d .
C33 C 1.2029(5) 0.3236(5) 0.0908(4) 0.0603(19) Uani 1 1 d .
H33 H 1.1402 0.3210 0.1030 0.072 Uiso 1 1 calc R
C34 C 0.3924(7) -0.1108(6) -0.5295(4) 0.085(3) Uani 1 1 d .
H34 H 0.4039 -0.1411 -0.5738 0.102 Uiso 1 1 calc R
C35 C 0.6545(6) -0.0741(5) -0.3656(5) 0.074(2) Uani 1 1 d .
C36 C 0.7087(5) -0.0116(4) -0.2261(4) 0.0478(15) Uani 1 1 d .
H36 H 0.6938 0.0140 -0.1819 0.057 Uiso 1 1 calc R
C38 C 1.3785(5) 0.4087(5) 0.0965(4) 0.0608(19) Uani 1 1 d .
C39 C 2.1196(6) 0.4942(5) 0.2158(5) 0.0619(19) Uani 1 1 d .
C40 C 0.4735(6) -0.0839(5) -0.4542(4) 0.067(2) Uani 1 1 d .
C42 C 2.1967(6) 0.4940(5) 0.3719(5) 0.070(2) Uani 1 1 d .
C43 C 1.5571(6) 0.4985(5) 0.0938(5) 0.073(2) Uani 1 1 d .
C44 C 1.7354(5) 0.5023(4) 0.0492(4) 0.0573(18) Uani 1 1 d .
C45 C 0.2964(6) -0.0935(5) -0.5395(4) 0.065(2) Uani 1 1 d .
H45 H 0.2437 -0.1112 -0.5901 0.078 Uiso 1 1 calc R
O47 O 1.4513(5) 0.5687(4) 0.1495(5) 0.133(3) Uani 1 1 d .
C48 C 2.0928(6) 0.4189(5) 0.2301(4) 0.067(2) Uani 1 1 d .
H48 H 2.0476 0.3658 0.1871 0.081 Uiso 1 1 calc R
O49 O 0.5922(4) -0.1390(4) -0.5036(3) 0.097(2) Uani 1 1 d .
C50 C 0.8314(6) -0.0621(6) -0.2778(5) 0.083(2) Uani 1 1 d .
H50 H 0.8981 -0.0717 -0.2701 0.100 Uiso 1 1 calc R
C51 C 2.1912(8) 0.5771(7) 0.2805(7) 0.100(3) Uani 1 1 d .
H51 H 2.2138 0.6310 0.2715 0.120 Uiso 1 1 calc R
C52 C 1.6349(6) 0.5808(5) 0.1089(5) 0.074(2) Uani 1 1 d .
H52 H 1.6275 0.6347 0.1342 0.089 Uiso 1 1 calc R
C53 C 0.5745(6) -0.1026(6) -0.4463(5) 0.076(2) Uani 1 1 d .
C55 C 0.8082(5) -0.0261(5) -0.2151(4) 0.0621(19) Uani 1 1 d .
C56 C 1.7229(6) 0.5825(5) 0.0864(5) 0.076(2) Uani 1 1 d .
H56 H 1.7752 0.6379 0.0960 0.092 Uiso 1 1 calc R
C57 C 1.4861(6) 0.3328(5) 0.0384(5) 0.074(2) Uani 1 1 d .
C58 C 1.2806(5) 0.4032(5) 0.1109(4) 0.065(2) Uani 1 1 d .
H58 H 1.2704 0.4562 0.1348 0.078 Uiso 1 1 calc R
C60 C 0.5305(5) -0.0159(5) -0.3096(4) 0.066(2) Uani 1 1 d .
C61 C 1.4608(6) 0.5013(5) 0.1198(5) 0.075(2) Uani 1 1 d .
C63 C 2.1256(7) 0.4124(5) 0.3016(5) 0.077(2) Uani 1 1 d .
C66 C 2.2259(6) 0.5752(6) 0.3564(6) 0.084(2) Uani 1 1 d .
H66 H 2.2700 0.6292 0.3987 0.101 Uiso 1 1 calc R
O67 O 2.2866(6) 0.5581(5) 0.5063(4) 0.138(3) Uani 1 1 d .
C78 C 2.2292(8) 0.4890(6) 0.4480(6) 0.091(3) Uani 1 1 d .
O7 O 0.9622(3) -0.0354(3) -0.1286(3) 0.0650(13) Uani 1 1 d .
O8 O 1.9059(3) 0.5808(3) 0.0470(3) 0.0642(13) Uani 1 1 d .
O11 O 2.1015(4) 0.5770(3) 0.1301(3) 0.0697(14) Uani 1 1 d .
O12 O 1.1477(3) 0.0883(3) -0.0031(3) 0.0758(15) Uani 1 1 d .
O17 O 2.0349(9) 0.2661(6) 0.2630(6) 0.183(4) Uani 1 1 d .
C1 C 2.0943(9) 0.3348(7) 0.3203(6) 0.109(4) Uani 1 1 d .
C2 C 2.1932(7) 0.4015(6) 0.4571(6) 0.077(2) Uani 1 1 d .
C14 C 2.0925(6) 0.2468(5) 0.4075(5) 0.070(2) Uani 1 1 d .
H14 H 2.0450 0.1951 0.3638 0.084 Uiso 1 1 calc R
C3 C 2.1251(7) 0.3215(5) 0.3942(5) 0.066(2) Uani 1 1 d .
C16 C 2.1206(7) 0.2374(6) 0.4777(5) 0.072(2) Uani 1 1 d .
C17 C 2.1866(7) 0.3160(6) 0.5461(6) 0.091(3) Uani 1 1 d .
H17 H 2.2085 0.3146 0.5972 0.110 Uiso 1 1 calc R
C4 C 2.2157(8) 0.3948(7) 0.5300(6) 0.105(3) Uani 1 1 d .
H4 H 2.2546 0.4486 0.5734 0.126 Uiso 1 1 calc R
C13 C 2.0761(6) 0.1537(6) 0.4877(5) 0.063(2) Uani 1 1 d .
O5 O 2.0315(4) 0.0830(4) 0.4267(3) 0.0730(15) Uani 1 1 d .
O4 O 0.1665(3) 0.0125(3) -0.4231(2) 0.0593(12) Uani 1 1 d .
O13 O 2.0947(4) 0.1495(3) 0.5557(3) 0.0745(14) 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'
N N 0.0061 0.0033 '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'
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
O12 Cu1 O6 167.50(18) 2_755 .
O12 Cu1 O1 88.2(2) 2_755 .
O6 Cu1 O1 90.95(18) . .
O12 Cu1 O7 89.8(2) 2_755 2_755
O6 Cu1 O7 88.62(18) . 2_755
O1 Cu1 O7 168.69(17) . 2_755
O12 Cu1 Cu1 81.28(15) 2_755 2_755
O6 Cu1 Cu1 86.22(12) . 2_755
O1 Cu1 Cu1 85.95(13) . 2_755
O7 Cu1 Cu1 82.74(13) 2_755 2_755
O8 Cu2 O11 88.25(19) 2_965 2_965
O8 Cu2 O3 168.09(19) 2_965 .
O11 Cu2 O3 88.8(2) 2_965 .
O8 Cu2 O2 91.5(2) 2_965 .
O11 Cu2 O2 166.7(2) 2_965 .
O3 Cu2 O2 88.7(2) . .
O8 Cu2 Cu2 85.73(14) 2_965 2_965
O11 Cu2 Cu2 85.59(15) 2_965 2_965
O3 Cu2 Cu2 82.55(15) . 2_965
O2 Cu2 Cu2 81.15(17) . 2_965
O4 Cu3 O9 167.94(18) 2_554 .
O4 Cu3 O13 89.5(2) 2_554 2_755
O9 Cu3 O13 89.9(2) . 2_755
O4 Cu3 O5 87.99(19) 2_554 1_354
O9 Cu3 O5 90.1(2) . 1_354
O13 Cu3 O5 167.4(2) 2_755 1_354
O4 Cu3 Cu3 84.58(14) 2_554 2_554
O9 Cu3 Cu3 83.37(14) . 2_554
O13 Cu3 Cu3 84.49(16) 2_755 2_554
O5 Cu3 Cu3 83.03(17) 1_354 2_554
C10 O1 Cu1 120.1(4) . .
C29 O2 Cu2 125.3(5) . .
C11 O3 Cu2 123.8(4) . .
C19 O6 Cu1 120.5(4) . .
C15 O9 Cu3 124.0(4) . .
O1 C10 O7 129.1(6) . .
O1 C10 C55 119.5(6) . .
O7 C10 C55 111.3(7) . .
O8 C11 O3 125.7(6) . .
O8 C11 C44 120.2(6) . .
O3 C11 C44 114.0(6) . .
O4 C15 O9 123.3(6) . .
O4 C15 C25 119.2(6) . .
O9 C15 C25 117.5(6) . .
C36 C18 C35 119.8(6) . .
C36 C18 C60 121.1(6) . .
C35 C18 C60 119.1(6) . .
O6 C19 O12 125.4(6) . .
O6 C19 C32 118.2(6) . .
O12 C19 C32 116.3(6) . .
C30 C22 C38 120.8(6) . .
C30 C22 C57 121.7(6) . .
C38 C22 C57 117.4(6) . .
C35 C23 C50 119.0(7) . .
C31 C24 C40 122.6(6) . .
C31 C24 C60 119.3(6) . .
C40 C24 C60 118.0(6) . .
C31 C25 C45 120.4(6) . .
C31 C25 C15 118.8(6) . .
C45 C25 C15 120.8(6) . .
C43 C27 C28 119.6(6) . .
C43 C27 C57 121.1(6) . .
C28 C27 C57 119.3(6) . .
C44 C28 C27 121.6(6) . .
O11 C29 O2 123.4(8) . .
O11 C29 C39 125.9(8) . .
O2 C29 C39 110.4(7) . .
C22 C30 C32 121.1(7) . .
C25 C31 C24 120.1(6) . .
C30 C32 C33 119.2(6) . .
C30 C32 C19 118.8(6) . .
C33 C32 C19 121.4(5) . .
C58 C33 C32 120.5(6) . .
C45 C34 C40 121.5(6) . .
C23 C35 C18 118.9(7) . .
C23 C35 C53 118.7(7) . .
C18 C35 C53 122.4(7) . .
C18 C36 C55 121.5(6) . .
C22 C38 C58 117.1(6) . .
C22 C38 C61 125.6(6) . .
C58 C38 C61 117.2(6) . .
C48 C39 C51 119.1(8) . .
C48 C39 C29 127.4(8) . .
C51 C39 C29 113.5(7) . .
C24 C40 C34 116.0(6) . .
C24 C40 C53 124.2(7) . .
C34 C40 C53 119.7(7) . .
C78 C42 C66 124.1(8) . .
C78 C42 C63 120.8(7) . .
C66 C42 C63 115.0(7) . .
C27 C43 C52 120.3(6) . .
C27 C43 C61 123.0(6) . .
C52 C43 C61 116.7(7) . .
C28 C44 C56 118.3(6) . .
C28 C44 C11 121.8(6) . .
C56 C44 C11 119.7(6) . .
C34 C45 C25 119.3(6) . .
C39 C48 C63 124.9(8) . .
C55 C50 C23 120.6(7) . .
C66 C51 C39 118.8(8) . .
C56 C52 C43 119.3(7) . .
O49 C53 C40 121.6(7) . .
O49 C53 C35 121.8(7) . .
C40 C53 C35 116.6(7) . .
C50 C55 C36 120.0(7) . .
C50 C55 C10 122.6(7) . .
C36 C55 C10 117.0(6) . .
C52 C56 C44 120.9(6) . .
O16 C57 C27 121.0(6) . .
O16 C57 C22 118.4(6) . .
C27 C57 C22 120.5(6) . .
C33 C58 C38 120.8(7) . .
O20 C60 C18 120.1(6) . .
O20 C60 C24 119.8(6) . .
C18 C60 C24 119.7(6) . .
O47 C61 C38 125.4(6) . .
O47 C61 C43 122.2(6) . .
C38 C61 C43 112.2(6) . .
C48 C63 C1 126.9(8) . .
C48 C63 C42 120.0(7) . .
C1 C63 C42 113.0(8) . .
C51 C66 C42 122.1(9) . .
O67 C78 C42 120.1(8) . .
O67 C78 C2 120.5(9) . .
C42 C78 C2 119.4(9) . .
C10 O7 Cu1 121.6(5) . 2_755
C11 O8 Cu2 121.7(4) . 2_965
C29 O11 Cu2 123.7(6) . 2_965
C19 O12 Cu1 126.3(4) . 2_755
O17 C1 C63 114.3(10) . .
O17 C1 C3 114.9(9) . .
C63 C1 C3 130.7(9) . .
C4 C2 C3 115.0(8) . .
C4 C2 C78 121.2(9) . .
C3 C2 C78 123.5(8) . .
C3 C14 C16 125.9(8) . .
C14 C3 C2 119.9(8) . .
C14 C3 C1 127.6(9) . .
C2 C3 C1 112.4(7) . .
C14 C16 C17 118.4(7) . .
C14 C16 C13 122.3(9) . .
C17 C16 C13 118.8(7) . .
C4 C17 C16 114.0(8) . .
C2 C4 C17 126.4(9) . .
O13 C13 O5 121.2(8) . .
O13 C13 C16 120.8(8) . .
O5 C13 C16 117.3(7) . .
C13 O5 Cu3 125.9(5) . 1_756
C15 O4 Cu3 124.6(4) . 2_554
C13 O13 Cu3 124.6(5) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.975(5) 2_755
Cu1 O6 1.977(4) .
Cu1 O1 1.977(4) .
Cu1 O7 1.992(5) 2_755
Cu1 Cu1 2.6739(16) 2_755
Cu2 O8 1.961(4) 2_965
Cu2 O11 1.977(5) 2_965
Cu2 O3 1.987(5) .
Cu2 O2 2.015(6) .
Cu2 Cu2 2.6780(19) 2_965
Cu3 O4 1.970(4) 2_554
Cu3 O9 1.981(4) .
Cu3 O13 1.988(5) 2_755
Cu3 O5 1.997(5) 1_354
Cu3 Cu3 2.6679(19) 2_554
O1 C10 1.230(9) .
O2 C29 1.297(9) .
O3 C11 1.282(7) .
O6 C19 1.261(7) .
O9 C15 1.311(7) .
C10 O7 1.297(8) .
C10 C55 1.560(10) .
C11 O8 1.276(7) .
C11 C44 1.484(8) .
C15 O4 1.249(7) .
C15 C25 1.483(9) .
O16 C57 1.249(8) .
C18 C36 1.366(8) .
C18 C35 1.430(10) .
C18 C60 1.497(8) .
C19 O12 1.265(8) .
C19 C32 1.512(8) .
O20 C60 1.225(7) .
C22 C30 1.351(9) .
C22 C38 1.420(9) .
C22 C57 1.498(8) .
C23 C35 1.426(10) .
C23 C50 1.433(11) .
C24 C31 1.380(8) .
C24 C40 1.411(9) .
C24 C60 1.517(9) .
C25 C31 1.372(9) .
C25 C45 1.405(9) .
C27 C43 1.396(10) .
C27 C28 1.397(8) .
C27 C57 1.470(9) .
C28 C44 1.385(8) .
C29 O11 1.220(8) .
C29 C39 1.477(11) .
C30 C32 1.395(8) .
C32 C33 1.398(9) .
C33 C58 1.353(9) .
C34 C45 1.396(9) .
C34 C40 1.426(10) .
C35 C53 1.493(11) .
C36 C55 1.419(8) .
C38 C58 1.437(8) .
C38 C61 1.525(9) .
C39 C48 1.335(9) .
C39 C51 1.466(12) .
C40 C53 1.478(9) .
C42 C78 1.432(12) .
C42 C66 1.441(10) .
C42 C63 1.502(11) .
C43 C52 1.406(9) .
C43 C61 1.552(9) .
C44 C56 1.422(9) .
O47 C61 1.181(8) .
C48 C63 1.361(10) .
O49 C53 1.233(8) .
C50 C55 1.362(10) .
C51 C66 1.411(12) .
C52 C56 1.395(8) .
C63 C1 1.423(12) .
O67 C78 1.255(10) .
C78 C2 1.487(11) .
O7 Cu1 1.992(5) 2_755
O8 Cu2 1.961(4) 2_965
O11 Cu2 1.977(5) 2_965
O12 Cu1 1.975(5) 2_755
O17 C1 1.246(11) .
C1 C3 1.454(12) .
C2 C4 1.384(12) .
C2 C3 1.416(11) .
C14 C3 1.326(9) .
C14 C16 1.354(10) .
C16 C17 1.446(11) .
C16 C13 1.458(10) .
C17 C4 1.411(12) .
C13 O13 1.281(8) .
C13 O5 1.285(8) .
O5 Cu3 1.997(5) 1_756
O4 Cu3 1.970(4) 2_554
O13 Cu3 1.988(5) 2_755
