#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206123.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_7206123
loop_
_publ_author_name
'Pang, Yu'
'Tian, Dan'
'Zhu, Xiao-Fei'
'Luo, Yu-Hui'
'Zheng, Xiang'
'Zhang, Hong'
_publ_section_title
;
 Copper(ii) and nickel(ii) coordination polymers assembled from
 2,4-dibenzoylisophthalic acid and different N-donor co-ligands:
 syntheses, crystal structures, and magnetic properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5142
_journal_paper_doi               10.1039/c0ce00839g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C186 H126 Cu5 N4 O58, 4(H2 O)'
_chemical_formula_sum            'C186 H134 Cu10 N4 O62'
_chemical_formula_weight         4052.23
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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                94.803(2)
_cell_angle_beta                 101.600(3)
_cell_angle_gamma                113.983(4)
_cell_formula_units_Z            1
_cell_length_a                   14.9031(7)
_cell_length_b                   18.2115(6)
_cell_length_c                   18.3710(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     4385.6(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26714
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         15417
_refine_ls_number_restraints     3601
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0466
_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)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                8500
_reflns_number_total             15501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00839g.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C186 H134 Cu10 N4 O62 '
_cod_database_code               7206123
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73901(4) 0.13445(4) 0.32964(3) 0.02193(15) Uani 1 1 d . . .
Cu2 Cu 0.71843(5) 0.03299(4) 0.16937(3) 0.02716(16) Uani 1 1 d . . .
Cu3 Cu 0.84038(4) -0.09569(4) 0.15704(3) 0.02184(15) Uani 1 1 d . . .
Cu4 Cu 0.84250(5) 0.01615(4) 0.30814(3) 0.03095(17) Uani 1 1 d . . .
Cu5 Cu 0.92261(5) 0.43027(4) -0.03666(3) 0.02419(15) Uani 1 1 d . . .
O1 O 0.7859(2) 0.1173(2) 0.43222(15) 0.0265(7) Uani 1 1 d U . .
O2 O 0.8505(3) 0.0271(2) 0.41579(16) 0.0344(8) Uani 1 1 d U . .
O1W O 0.7325(4) -0.1251(3) 0.2956(3) 0.0915(16) Uani 1 1 d U . .
H1C H 0.7372 -0.1557 0.2627 0.137 Uiso 1 1 d R . .
H1D H 0.7221 -0.1422 0.3345 0.137 Uiso 1 1 d R . .
O2W O 0.9581(3) -0.0332(3) 0.08717(19) 0.0653(14) Uani 1 1 d U . .
H2C H 0.9229 -0.0608 0.0455 0.098 Uiso 1 1 d R . .
H2D H 1.0197 -0.0163 0.0935 0.098 Uiso 1 1 d R . .
O3W O 0.7824(3) 0.3278(2) -0.0971(2) 0.0541(11) Uani 1 1 d U . .
H3C H 0.7455 0.3459 -0.1205 0.081 Uiso 1 1 d R . .
H3D H 0.7544 0.2891 -0.0771 0.081 Uiso 1 1 d R . .
O3 O 0.6267(2) 0.1359(2) 0.25423(16) 0.0323(8) Uani 1 1 d U . .
O4 O 0.5952(3) 0.0499(2) 0.14770(16) 0.0347(8) Uani 1 1 d U . .
O5 O 0.3253(3) 0.0244(2) -0.06676(15) 0.0373(9) Uani 1 1 d U . .
O6 O 0.2679(2) 0.1209(2) -0.06597(15) 0.0300(8) Uani 1 1 d U . .
O7 O 1.0375(2) 0.0745(2) 0.76381(16) 0.0333(8) Uani 1 1 d U . .
O8 O 1.0330(3) -0.0075(2) 0.66454(17) 0.0451(9) Uani 1 1 d U . .
O9 O 0.8222(2) 0.1581(2) 0.18116(16) 0.0328(8) Uani 1 1 d U . .
O10 O 0.8946(3) 0.1664(2) 0.30222(16) 0.0331(8) Uani 1 1 d U . .
O11 O 0.8266(3) -0.2061(2) 0.13183(17) 0.0336(8) Uani 1 1 d U . .
O12 O 0.7104(3) -0.2472(2) 0.1966(2) 0.0623(11) Uani 1 1 d U . .
O13 O 0.8485(3) -0.5248(2) 0.01613(17) 0.0341(8) Uani 1 1 d U . .
O14 O 0.9787(3) -0.4048(2) 0.07617(18) 0.0378(9) Uani 1 1 d U . .
O15 O 0.7156(2) 0.02739(19) 0.28033(14) 0.0233(7) Uani 1 1 d U . .
H15A H 0.6639 -0.0121 0.2865 0.028 Uiso 1 1 d R . .
O16 O 0.8334(2) 0.00446(18) 0.19846(14) 0.0209(7) Uani 1 1 d U . .
H16A H 0.8855 0.0443 0.1932 0.025 Uiso 1 1 d R . .
O17 O 0.6203(3) 0.1005(3) 0.52295(18) 0.0442(10) Uani 1 1 d U . .
O18 O 0.8177(3) -0.0554(2) 0.76908(17) 0.0414(9) Uani 1 1 d U . .
O19 O 1.0815(3) 0.5050(2) 0.11691(16) 0.0335(8) Uani 1 1 d U . .
O20 O 0.9529(3) 0.3862(2) 0.05390(17) 0.0353(9) Uani 1 1 d U . .
O21 O 1.2593(3) 0.5479(3) 0.2608(2) 0.0698(13) Uani 1 1 d U . .
O22 O 1.0203(3) 0.3198(3) 0.43685(19) 0.0530(11) Uani 1 1 d U . .
O23 O 0.5205(3) -0.4036(3) 0.1503(2) 0.0621(11) Uani 1 1 d U . .
O24 O 0.8068(3) -0.5891(2) 0.1751(2) 0.0551(11) Uani 1 1 d U . .
O25 O 0.1554(3) 0.1211(2) 0.05478(18) 0.0415(9) Uani 1 1 d U . .
O26 O 0.4458(3) 0.1011(2) 0.31507(18) 0.0493(10) Uani 1 1 d U . .
N1 N 0.7750(3) 0.2485(2) 0.36667(19) 0.0282(10) Uani 1 1 d . . .
N2 N 0.8249(3) 0.3678(3) 0.4369(2) 0.0412(12) Uani 1 1 d . . .
C1 C 0.8042(4) 0.2896(4) 0.4360(3) 0.0404(13) Uani 1 1 d U . .
H1 H 0.8096 0.2668 0.4791 0.049 Uiso 1 1 calc R . .
C2 C 0.8089(5) 0.3781(4) 0.3638(3) 0.0495(14) Uani 1 1 d U . .
H2 H 0.8171 0.4267 0.3471 0.059 Uiso 1 1 calc R . .
C3 C 0.7791(4) 0.3057(3) 0.3206(3) 0.0384(12) Uani 1 1 d U . .
H3 H 0.7636 0.2952 0.2681 0.046 Uiso 1 1 calc R . .
C4 C 0.8622(5) 0.4309(4) 0.5051(3) 0.0574(15) Uani 1 1 d U . .
H4A H 0.8402 0.4052 0.5465 0.069 Uiso 1 1 calc R . .
H4B H 0.8325 0.4688 0.4961 0.069 Uiso 1 1 calc R . .
C5 C 0.9763(5) 0.4776(4) 0.5275(3) 0.0626(17) Uani 1 1 d U . .
H5A H 0.9956 0.5163 0.5738 0.075 Uiso 1 1 calc R . .
H5B H 1.0048 0.4393 0.5389 0.075 Uiso 1 1 calc R . .
C6 C 0.8901(4) 0.1944(3) 0.2422(2) 0.0261(10) Uani 1 1 d U . .
C7 C 0.9672(4) 0.2800(3) 0.2449(2) 0.0271(10) Uani 1 1 d U . .
C8 C 0.9648(4) 0.3155(3) 0.1815(2) 0.0278(10) Uani 1 1 d U . .
H8 H 0.9186 0.2838 0.1362 0.033 Uiso 1 1 calc R . .
C9 C 1.0282(4) 0.3963(3) 0.1826(2) 0.0309(10) Uani 1 1 d U . .
C10 C 1.0976(4) 0.4437(3) 0.2502(3) 0.0344(11) Uani 1 1 d U . .
C11 C 1.1004(4) 0.4080(3) 0.3138(3) 0.0360(11) Uani 1 1 d U . .
H11 H 1.1470 0.4395 0.3589 0.043 Uiso 1 1 calc R . .
C12 C 1.0373(4) 0.3281(3) 0.3128(2) 0.0303(10) Uani 1 1 d U . .
C13 C 1.0491(4) 0.2963(3) 0.3861(3) 0.0418(12) Uani 1 1 d U . .
C14 C 1.1106(4) 0.2489(3) 0.3967(3) 0.0536(13) Uani 1 1 d DU . .
C15 C 1.1781(4) 0.2554(3) 0.3543(3) 0.0694(14) Uani 1 1 d DU . .
H15 H 1.1829 0.2865 0.3163 0.083 Uiso 1 1 calc R . .
C16 C 1.2398(5) 0.2149(4) 0.3685(3) 0.0880(17) Uani 1 1 d DU . .
H16 H 1.2868 0.2189 0.3407 0.106 Uiso 1 1 calc R . .
C17 C 1.2299(5) 0.1696(4) 0.4235(4) 0.093(2) Uani 1 1 d DU . .
H17 H 1.2697 0.1414 0.4317 0.111 Uiso 1 1 calc R . .
C18 C 1.1653(5) 0.1633(4) 0.4670(3) 0.0875(19) Uani 1 1 d DU . .
H18 H 1.1623 0.1328 0.5054 0.105 Uiso 1 1 calc R . .
C19 C 1.1024(5) 0.2038(4) 0.4530(3) 0.0748(17) Uani 1 1 d DU . .
H19 H 1.0561 0.2000 0.4815 0.090 Uiso 1 1 calc R . .
C20 C 1.1714(5) 0.5324(4) 0.2613(3) 0.0444(12) Uani 1 1 d U . .
C21 C 1.1404(5) 0.5957(3) 0.2843(3) 0.0453(13) Uani 1 1 d U . .
C22 C 1.0402(5) 0.5783(4) 0.2767(3) 0.0512(13) Uani 1 1 d U . .
H22 H 0.9894 0.5261 0.2551 0.061 Uiso 1 1 calc R . .
C23 C 1.0163(6) 0.6404(4) 0.3021(3) 0.0713(17) Uani 1 1 d U . .
H23 H 0.9486 0.6308 0.2953 0.086 Uiso 1 1 calc R . .
C24 C 1.0929(6) 0.7163(4) 0.3374(3) 0.0711(17) Uani 1 1 d U . .
H24 H 1.0761 0.7567 0.3562 0.085 Uiso 1 1 calc R . .
C25 C 1.1889(6) 0.7328(4) 0.3449(4) 0.0745(18) Uani 1 1 d U . .
H25 H 1.2391 0.7848 0.3680 0.089 Uiso 1 1 calc R . .
C26 C 1.2159(6) 0.6733(4) 0.3188(3) 0.0640(16) Uani 1 1 d U . .
H26 H 1.2840 0.6851 0.3242 0.077 Uiso 1 1 calc R . .
C27 C 1.0204(4) 0.4319(3) 0.1121(3) 0.0282(10) Uani 1 1 d U . .
C28 C 0.5753(4) 0.0964(3) 0.1884(2) 0.0253(10) Uani 1 1 d U . .
C29 C 0.4846(4) 0.1122(3) 0.1574(2) 0.0240(10) Uani 1 1 d U . .
C30 C 0.4389(3) 0.0895(3) 0.0803(2) 0.0252(10) Uani 1 1 d U . .
H30 H 0.4606 0.0603 0.0499 0.030 Uiso 1 1 calc R . .
C31 C 0.4485(4) 0.1529(3) 0.2033(2) 0.0267(10) Uani 1 1 d U . .
C32 C 0.3736(4) 0.1746(3) 0.1706(2) 0.0289(10) Uani 1 1 d U . .
H32 H 0.3516 0.2036 0.2011 0.035 Uiso 1 1 calc R . .
C33 C 0.3297(4) 0.1539(3) 0.0927(2) 0.0272(10) Uani 1 1 d U . .
C34 C 0.2413(4) 0.1751(3) 0.0672(2) 0.0308(10) Uani 1 1 d U . .
C35 C 0.2644(4) 0.2616(3) 0.0691(3) 0.0370(11) Uani 1 1 d U . .
C36 C 0.3557(5) 0.3175(4) 0.0620(3) 0.0513(13) Uani 1 1 d U . .
H36 H 0.4042 0.2996 0.0550 0.062 Uiso 1 1 calc R . .
C37 C 0.3791(5) 0.4005(4) 0.0648(3) 0.0653(16) Uani 1 1 d U . .
H37 H 0.4404 0.4372 0.0577 0.078 Uiso 1 1 calc R . .
C38 C 0.3074(6) 0.4254(4) 0.0783(3) 0.0679(17) Uani 1 1 d U . .
H38 H 0.3219 0.4806 0.0831 0.082 Uiso 1 1 calc R . .
C39 C 0.2196(6) 0.3733(4) 0.0845(3) 0.0635(15) Uani 1 1 d U . .
H39 H 0.1728 0.3925 0.0930 0.076 Uiso 1 1 calc R . .
C40 C 0.1927(5) 0.2892(4) 0.0789(3) 0.0548(14) Uani 1 1 d U . .
H40 H 0.1286 0.2530 0.0817 0.066 Uiso 1 1 calc R . .
C41 C 0.4747(4) 0.1626(4) 0.2888(3) 0.0346(11) Uani 1 1 d U . .
C42 C 0.5189(4) 0.2449(4) 0.3368(3) 0.0404(11) Uani 1 1 d U . .
C43 C 0.5387(5) 0.3159(4) 0.3088(3) 0.0557(14) Uani 1 1 d U . .
H43 H 0.5287 0.3143 0.2570 0.067 Uiso 1 1 calc R . .
C44 C 0.5733(5) 0.3902(5) 0.3570(4) 0.0744(17) Uani 1 1 d U . .
H44 H 0.5839 0.4377 0.3376 0.089 Uiso 1 1 calc R . .
C45 C 0.5914(6) 0.3925(5) 0.4329(4) 0.0759(18) Uani 1 1 d U . .
H45 H 0.6161 0.4423 0.4656 0.091 Uiso 1 1 calc R . .
C46 C 0.5742(5) 0.3243(5) 0.4609(4) 0.0729(17) Uani 1 1 d U . .
H46 H 0.5871 0.3276 0.5130 0.088 Uiso 1 1 calc R . .
C47 C 0.5377(5) 0.2488(4) 0.4149(3) 0.0588(15) Uani 1 1 d U . .
H47 H 0.5260 0.2018 0.4355 0.071 Uiso 1 1 calc R . .
C48 C 0.8191(4) 0.0678(3) 0.4531(2) 0.0274(10) Uani 1 1 d U . .
C49 C 0.8220(4) 0.0547(3) 0.5336(2) 0.0240(9) Uani 1 1 d U . .
C50 C 0.9057(4) 0.0501(3) 0.5778(2) 0.0258(9) Uani 1 1 d U . .
H50 H 0.9600 0.0541 0.5581 0.031 Uiso 1 1 calc R . .
C51 C 0.9076(4) 0.0392(3) 0.6522(2) 0.0264(10) Uani 1 1 d U . .
C52 C 0.8284(4) 0.0332(3) 0.6819(2) 0.0262(10) Uani 1 1 d U . .
C53 C 0.7434(4) 0.0375(3) 0.6373(2) 0.0286(10) Uani 1 1 d U . .
H53 H 0.6891 0.0331 0.6572 0.034 Uiso 1 1 calc R . .
C54 C 0.7403(4) 0.0483(3) 0.5625(2) 0.0257(10) Uani 1 1 d U . .
C55 C 0.6470(4) 0.0477(3) 0.5112(2) 0.0297(10) Uani 1 1 d U . .
C56 C 0.5916(4) -0.0211(3) 0.4445(3) 0.0349(11) Uani 1 1 d U . .
C57 C 0.5926(4) -0.0962(4) 0.4451(3) 0.0479(13) Uani 1 1 d U . .
H57 H 0.6296 -0.1050 0.4878 0.057 Uiso 1 1 calc R . .
C58 C 0.5397(5) -0.1583(4) 0.3834(3) 0.0660(16) Uani 1 1 d U . .
H58 H 0.5402 -0.2092 0.3842 0.079 Uiso 1 1 calc R . .
C59 C 0.4855(5) -0.1438(4) 0.3196(3) 0.0647(17) Uani 1 1 d U . .
H59 H 0.4494 -0.1854 0.2774 0.078 Uiso 1 1 calc R . .
C60 C 0.4848(4) -0.0706(4) 0.3185(3) 0.0527(14) Uani 1 1 d U . .
H60 H 0.4497 -0.0613 0.2751 0.063 Uiso 1 1 calc R . .
C61 C 0.5350(4) -0.0096(4) 0.3804(3) 0.0400(12) Uani 1 1 d U . .
H61 H 0.5313 0.0401 0.3797 0.048 Uiso 1 1 calc R . .
C62 C 0.8262(4) 0.0111(3) 0.7599(2) 0.0310(10) Uani 1 1 d U . .
C63 C 0.8375(4) 0.0742(3) 0.8215(2) 0.0330(11) Uani 1 1 d U . .
C64 C 0.8719(5) 0.1551(4) 0.8162(3) 0.0510(13) Uani 1 1 d U . .
H64 H 0.8825 0.1710 0.7707 0.061 Uiso 1 1 calc R . .
C65 C 0.8909(5) 0.2128(4) 0.8772(3) 0.0679(17) Uani 1 1 d U . .
H65 H 0.9154 0.2677 0.8732 0.081 Uiso 1 1 calc R . .
C66 C 0.8741(5) 0.1901(4) 0.9435(3) 0.0690(17) Uani 1 1 d U . .
H66 H 0.8877 0.2297 0.9848 0.083 Uiso 1 1 calc R . .
C67 C 0.8380(5) 0.1108(4) 0.9499(3) 0.0638(16) Uani 1 1 d U . .
H67 H 0.8252 0.0958 0.9953 0.077 Uiso 1 1 calc R . .
C68 C 0.8199(5) 0.0514(4) 0.8891(3) 0.0514(14) Uani 1 1 d U . .
H68 H 0.7961 -0.0033 0.8939 0.062 Uiso 1 1 calc R . .
C69 C 0.7642(4) -0.2593(3) 0.1584(3) 0.0346(11) Uani 1 1 d U . .
C70 C 0.7544(4) -0.3455(3) 0.1430(3) 0.0341(10) Uani 1 1 d U . .
C71 C 0.8232(4) -0.3617(3) 0.1116(3) 0.0332(10) Uani 1 1 d U . .
H71 H 0.8746 -0.3192 0.0986 0.040 Uiso 1 1 calc R . .
C72 C 0.8167(4) -0.4396(3) 0.0992(3) 0.0312(10) Uani 1 1 d U . .
C73 C 0.7418(4) -0.5040(3) 0.1215(3) 0.0330(10) Uani 1 1 d U . .
C74 C 0.6736(4) -0.4873(3) 0.1526(3) 0.0392(11) Uani 1 1 d U . .
H74 H 0.6234 -0.5294 0.1669 0.047 Uiso 1 1 calc R . .
C75 C 0.6778(4) -0.4092(3) 0.1633(3) 0.0391(11) Uani 1 1 d U . .
C76 C 0.5965(5) -0.3991(4) 0.1929(3) 0.0506(13) Uani 1 1 d U . .
C77 C 0.6063(6) -0.3947(4) 0.2762(4) 0.0675(15) Uani 1 1 d U . .
C78 C 0.6968(6) -0.3710(4) 0.3254(4) 0.0817(17) Uani 1 1 d U . .
H78 H 0.7545 -0.3575 0.3074 0.098 Uiso 1 1 calc R . .
C79 C 0.7070(8) -0.3658(5) 0.4048(5) 0.115(2) Uani 1 1 d U . .
H79 H 0.7688 -0.3516 0.4395 0.138 Uiso 1 1 calc R . .
C80 C 0.6180(8) -0.3834(6) 0.4256(5) 0.110(2) Uani 1 1 d U . .
H80 H 0.6230 -0.3741 0.4771 0.132 Uiso 1 1 calc R . .
C81 C 0.5284(8) -0.4115(5) 0.3806(5) 0.104(2) Uani 1 1 d U . .
H81 H 0.4712 -0.4280 0.3994 0.125 Uiso 1 1 calc R . .
C82 C 0.5189(7) -0.4167(5) 0.3011(4) 0.0884(18) Uani 1 1 d U . .
H82 H 0.4557 -0.4343 0.2671 0.106 Uiso 1 1 calc R . .
C83 C 0.7459(4) -0.5854(3) 0.1230(3) 0.0373(11) Uani 1 1 d U . .
C84 C 0.6742(4) -0.6591(3) 0.0645(3) 0.0397(11) Uani 1 1 d U . .
C85 C 0.5994(4) -0.6570(4) 0.0080(3) 0.0478(13) Uani 1 1 d U . .
H85 H 0.5903 -0.6095 0.0067 0.057 Uiso 1 1 calc R . .
C86 C 0.5371(5) -0.7267(4) -0.0475(3) 0.0574(15) Uani 1 1 d U . .
H86 H 0.4847 -0.7268 -0.0848 0.069 Uiso 1 1 calc R . .
C87 C 0.5548(5) -0.7957(4) -0.0458(4) 0.0648(17) Uani 1 1 d U . .
H87 H 0.5154 -0.8416 -0.0836 0.078 Uiso 1 1 calc R . .
C88 C 0.6282(5) -0.7975(4) 0.0096(4) 0.0582(15) Uani 1 1 d U . .
H88 H 0.6383 -0.8447 0.0099 0.070 Uiso 1 1 calc R . .
C89 C 0.6881(5) -0.7304(4) 0.0657(3) 0.0502(14) Uani 1 1 d U . .
H89 H 0.7376 -0.7324 0.1043 0.060 Uiso 1 1 calc R . .
C90 C 0.3139(4) 0.0827(3) -0.0356(2) 0.0267(10) Uani 1 1 d U . .
C91 C 0.3618(4) 0.1094(3) 0.0479(2) 0.0253(10) Uani 1 1 d U . .
C92 C 1.0010(4) 0.0355(3) 0.6984(2) 0.0256(10) Uani 1 1 d U . .
C93 C 0.8870(4) -0.4575(3) 0.0611(3) 0.0304(10) Uani 1 1 d U . .
O4W O 0.0227(3) 0.1219(3) 0.1860(2) 0.0732(14) Uani 1 1 d U . .
H4C H 0.0695 0.1202 0.2170 0.110 Uiso 1 1 d R . .
H4D H 0.0028 0.0908 0.1453 0.110 Uiso 1 1 d R . .
O5W O 0.3778(4) 0.6625(3) 0.1885(3) 0.0884(16) Uani 1 1 d . . .
H5C H 0.3415 0.6295 0.2101 0.133 Uiso 1 1 d R . .
H5D H 0.4178 0.6460 0.1774 0.133 Uiso 1 1 d R . .
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
_geom_angle_publ_flag
O15 Cu1 N1 170.43(15) . . ?
O15 Cu1 O3 92.47(13) . . ?
N1 Cu1 O3 86.39(15) . . ?
O15 Cu1 O1 94.35(13) . . ?
N1 Cu1 O1 91.80(14) . . ?
O3 Cu1 O1 146.58(14) . . ?
O15 Cu1 O10 79.98(13) . . ?
N1 Cu1 O10 92.32(15) . . ?
O3 Cu1 O10 119.71(12) . . ?
O1 Cu1 O10 93.70(12) . . ?
O5 Cu2 O4 87.07(13) 2_655 . ?
O5 Cu2 O16 94.64(13) 2_655 . ?
O4 Cu2 O16 172.37(14) . . ?
O5 Cu2 O15 147.64(14) 2_655 . ?
O4 Cu2 O15 92.05(13) . . ?
O16 Cu2 O15 82.53(12) . . ?
O5 Cu2 O9 112.14(14) 2_655 . ?
O4 Cu2 O9 96.08(14) . . ?
O16 Cu2 O9 90.17(13) . . ?
O15 Cu2 O9 100.13(12) . . ?
O5 Cu2 Cu4 131.75(11) 2_655 . ?
O4 Cu2 Cu4 133.30(9) . . ?
O16 Cu2 Cu4 41.79(8) . . ?
O15 Cu2 Cu4 41.32(9) . . ?
O9 Cu2 Cu4 91.47(8) . . ?
O11 Cu3 O6 87.65(14) . 2_655 ?
O11 Cu3 O7 87.19(14) . 2_756 ?
O6 Cu3 O7 169.66(14) 2_655 2_756 ?
O11 Cu3 O16 166.28(14) . . ?
O6 Cu3 O16 94.06(13) 2_655 . ?
O7 Cu3 O16 93.08(13) 2_756 . ?
O11 Cu3 O2W 97.38(16) . . ?
O6 Cu3 O2W 88.10(13) 2_655 . ?
O7 Cu3 O2W 83.68(13) 2_756 . ?
O16 Cu3 O2W 96.29(15) . . ?
O8 Cu4 O2 85.24(14) 2_756 . ?
O8 Cu4 O15 178.88(16) 2_756 . ?
O2 Cu4 O15 94.71(13) . . ?
O8 Cu4 O16 95.02(13) 2_756 . ?
O2 Cu4 O16 179.62(16) . . ?
O15 Cu4 O16 85.04(12) . . ?
O8 Cu4 O1W 97.12(19) 2_756 . ?
O2 Cu4 O1W 87.75(15) . . ?
O15 Cu4 O1W 83.99(17) . . ?
O16 Cu4 O1W 91.93(14) . . ?
O8 Cu4 Cu2 135.87(10) 2_756 . ?
O2 Cu4 Cu2 138.16(11) . . ?
O15 Cu4 Cu2 44.02(8) . . ?
O16 Cu4 Cu2 41.63(9) . . ?
O1W Cu4 Cu2 93.02(13) . . ?
O20 Cu5 O14 90.27(15) . 2_755 ?
O20 Cu5 O13 87.30(14) . 1_565 ?
O14 Cu5 O13 168.18(14) 2_755 1_565 ?
O20 Cu5 O19 167.98(14) . 2_765 ?
O14 Cu5 O19 87.66(14) 2_755 2_765 ?
O13 Cu5 O19 92.32(14) 1_565 2_765 ?
O20 Cu5 O3W 98.84(14) . . ?
O14 Cu5 O3W 101.15(15) 2_755 . ?
O13 Cu5 O3W 90.65(15) 1_565 . ?
O19 Cu5 O3W 93.17(14) 2_765 . ?
O20 Cu5 Cu5 85.86(10) . 2_765 ?
O14 Cu5 Cu5 86.70(10) 2_755 2_765 ?
O13 Cu5 Cu5 81.60(10) 1_565 2_765 ?
O19 Cu5 Cu5 82.21(10) 2_765 2_765 ?
O3W Cu5 Cu5 170.77(12) . 2_765 ?
C48 O1 Cu1 130.1(3) . . ?
C48 O2 Cu4 127.7(3) . . ?
Cu4 O1W H1C 114.9 . . ?
Cu4 O1W H1D 117.3 . . ?
H1C O1W H1D 117.2 . . ?
Cu3 O2W H2C 97.3 . . ?
Cu3 O2W H2D 135.8 . . ?
H2C O2W H2D 115.9 . . ?
Cu5 O3W H3C 107.6 . . ?
Cu5 O3W H3D 121.4 . . ?
H3C O3W H3D 115.9 . . ?
C28 O3 Cu1 135.1(3) . . ?
C28 O4 Cu2 126.2(3) . . ?
C90 O5 Cu2 133.0(3) . 2_655 ?
C90 O6 Cu3 134.6(3) . 2_655 ?
C92 O7 Cu3 133.7(3) . 2_756 ?
C92 O8 Cu4 129.9(3) . 2_756 ?
C6 O9 Cu2 119.9(3) . . ?
C6 O10 Cu1 106.2(3) . . ?
C69 O11 Cu3 115.6(3) . . ?
C93 O13 Cu5 125.7(3) . 1_545 ?
C93 O14 Cu5 119.8(3) . 2_755 ?
Cu1 O15 Cu4 108.36(14) . . ?
Cu1 O15 Cu2 107.79(14) . . ?
Cu4 O15 Cu2 94.66(13) . . ?
Cu1 O15 H15A 114.7 . . ?
Cu4 O15 H15A 114.7 . . ?
Cu2 O15 H15A 114.7 . . ?
Cu3 O16 Cu2 126.53(14) . . ?
Cu3 O16 Cu4 112.92(14) . . ?
Cu2 O16 Cu4 96.57(13) . . ?
Cu3 O16 H16A 106.4 . . ?
Cu2 O16 H16A 106.4 . . ?
Cu4 O16 H16A 106.4 . . ?
C27 O19 Cu5 124.7(3) . 2_765 ?
C27 O20 Cu5 120.8(3) . . ?
C1 N1 C3 105.0(4) . . ?
C1 N1 Cu1 130.8(4) . . ?
C3 N1 Cu1 124.2(3) . . ?
C1 N2 C2 107.1(4) . . ?
C1 N2 C4 125.6(5) . . ?
C2 N2 C4 127.3(5) . . ?
N1 C1 N2 111.7(5) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N2 107.3(5) . . ?
C3 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
C2 C3 N1 108.9(5) . . ?
C2 C3 H3 125.6 . . ?
N1 C3 H3 125.6 . . ?
N2 C4 C5 112.5(5) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C5 C4 117.1(7) 2_766 . ?
C5 C5 H5A 108.0 2_766 . ?
C4 C5 H5A 108.0 . . ?
C5 C5 H5B 108.0 2_766 . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
O10 C6 O9 124.9(4) . . ?
O10 C6 C7 117.3(4) . . ?
O9 C6 C7 117.7(4) . . ?
C8 C7 C12 118.2(5) . . ?
C8 C7 C6 120.3(4) . . ?
C12 C7 C6 121.3(4) . . ?
C7 C8 C9 122.7(4) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 C27 120.2(4) . . ?
C10 C9 C27 121.0(5) . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 C20 115.9(4) . . ?
C9 C10 C20 125.6(4) . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 C13 117.3(4) . . ?
C7 C12 C13 123.5(5) . . ?
O22 C13 C14 122.9(5) . . ?
O22 C13 C12 118.5(5) . . ?
C14 C13 C12 117.8(5) . . ?
C19 C14 C15 121.5(5) . . ?
C19 C14 C13 118.2(5) . . ?
C15 C14 C13 120.1(5) . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 123.4(5) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C14 C19 C18 118.8(5) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
O21 C20 C21 122.5(6) . . ?
O21 C20 C10 117.6(6) . . ?
C21 C20 C10 119.2(5) . . ?
C22 C21 C26 120.2(6) . . ?
C22 C21 C20 121.3(6) . . ?
C26 C21 C20 118.3(6) . . ?
C21 C22 C23 118.4(6) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 121.5(8) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.5(7) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
O19 C27 O20 126.0(4) . . ?
O19 C27 C9 116.7(4) . . ?
O20 C27 C9 117.3(4) . . ?
O4 C28 O3 126.5(4) . . ?
O4 C28 C29 118.9(4) . . ?
O3 C28 C29 114.5(4) . . ?
C30 C29 C31 119.0(4) . . ?
C30 C29 C28 119.0(4) . . ?
C31 C29 C28 121.9(4) . . ?
C91 C30 C29 121.4(4) . . ?
C91 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C29 119.4(4) . . ?
C32 C31 C41 116.7(4) . . ?
C29 C31 C41 123.2(4) . . ?
C31 C32 C33 121.5(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C91 C33 C32 118.9(4) . . ?
C91 C33 C34 126.2(4) . . ?
C32 C33 C34 114.5(4) . . ?
O25 C34 C35 123.4(5) . . ?
O25 C34 C33 118.3(5) . . ?
C35 C34 C33 117.7(5) . . ?
C36 C35 C40 118.0(6) . . ?
C36 C35 C34 122.1(5) . . ?
C40 C35 C34 120.0(6) . . ?
C35 C36 C37 122.6(6) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 117.2(7) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
C39 C38 C37 121.3(7) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 122.5(7) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C35 C40 C39 118.3(6) . . ?
C35 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
O26 C41 C42 121.7(5) . . ?
O26 C41 C31 117.3(5) . . ?
C42 C41 C31 120.3(5) . . ?
C43 C42 C47 119.0(5) . . ?
C43 C42 C41 124.0(5) . . ?
C47 C42 C41 117.0(5) . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 122.1(7) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C42 118.2(7) . . ?
C46 C47 H47 120.9 . . ?
C42 C47 H47 120.9 . . ?
O1 C48 O2 128.1(4) . . ?
O1 C48 C49 116.4(4) . . ?
O2 C48 C49 115.5(4) . . ?
C50 C49 C54 120.8(4) . . ?
C50 C49 C48 120.0(4) . . ?
C54 C49 C48 119.2(4) . . ?
C49 C50 C51 119.1(5) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 121.1(4) . . ?
C52 C51 C92 121.7(4) . . ?
C50 C51 C92 117.2(4) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 C62 120.1(4) . . ?
C53 C52 C62 119.5(4) . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C49 C54 C53 119.4(4) . . ?
C49 C54 C55 119.5(4) . . ?
C53 C54 C55 121.0(4) . . ?
O17 C55 C56 122.3(5) . . ?
O17 C55 C54 121.3(5) . . ?
C56 C55 C54 116.3(5) . . ?
C57 C56 C61 118.5(5) . . ?
C57 C56 C55 122.4(4) . . ?
C61 C56 C55 119.1(5) . . ?
C58 C57 C56 120.9(6) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 118.9(7) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C60 C59 C58 120.5(6) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C56 120.5(6) . . ?
C60 C61 H61 119.8 . . ?
C56 C61 H61 119.8 . . ?
O18 C62 C63 122.8(4) . . ?
O18 C62 C52 119.1(4) . . ?
C63 C62 C52 118.1(5) . . ?
C64 C63 C68 118.9(5) . . ?
C64 C63 C62 122.4(4) . . ?
C68 C63 C62 118.5(5) . . ?
C65 C64 C63 120.7(5) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C64 120.1(6) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.6(6) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.3(6) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 119.4(6) . . ?
C63 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
O12 C69 O11 125.5(5) . . ?
O12 C69 C70 117.2(5) . . ?
O11 C69 C70 117.3(5) . . ?
C71 C70 C75 119.4(5) . . ?
C71 C70 C69 120.7(5) . . ?
C75 C70 C69 119.9(5) . . ?
C72 C71 C70 121.2(5) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C71 C72 C73 120.0(5) . . ?
C71 C72 C93 120.9(5) . . ?
C73 C72 C93 119.1(5) . . ?
C74 C73 C72 118.2(5) . . ?
C74 C73 C83 120.2(5) . . ?
C72 C73 C83 120.9(5) . . ?
C73 C74 C75 122.1(5) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 H74 119.0 . . ?
C74 C75 C70 119.0(5) . . ?
C74 C75 C76 117.6(5) . . ?
C70 C75 C76 123.4(5) . . ?
O23 C76 C75 120.9(5) . . ?
O23 C76 C77 121.3(6) . . ?
C75 C76 C77 117.3(6) . . ?
C78 C77 C82 120.6(7) . . ?
C78 C77 C76 121.2(7) . . ?
C82 C77 C76 118.2(7) . . ?
C77 C78 C79 121.6(8) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C80 C79 C78 114.4(9) . . ?
C80 C79 H79 122.8 . . ?
C78 C79 H79 122.8 . . ?
C81 C80 C79 126.3(9) . . ?
C81 C80 H80 116.8 . . ?
C79 C80 H80 116.8 . . ?
C80 C81 C82 118.5(9) . . ?
C80 C81 H81 120.8 . . ?
C82 C81 H81 120.8 . . ?
C77 C82 C81 118.1(8) . . ?
C77 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
O24 C83 C84 121.4(5) . . ?
O24 C83 C73 117.1(5) . . ?
C84 C83 C73 121.4(5) . . ?
C85 C84 C89 119.9(5) . . ?
C85 C84 C83 121.9(5) . . ?
C89 C84 C83 118.1(5) . . ?
C84 C85 C86 119.7(6) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 118.9(6) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C88 C87 C86 121.2(6) . . ?
C88 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
C87 C88 C89 120.6(7) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C88 C89 C84 119.6(6) . . ?
C88 C89 H89 120.2 . . ?
C84 C89 H89 120.2 . . ?
O6 C90 O5 127.6(4) . . ?
O6 C90 C91 116.8(4) . . ?
O5 C90 C91 115.5(4) . . ?
C30 C91 C33 119.7(4) . . ?
C30 C91 C90 119.4(4) . . ?
C33 C91 C90 120.9(4) . . ?
O7 C92 O8 127.6(4) . . ?
O7 C92 C51 117.8(4) . . ?
O8 C92 C51 114.7(4) . . ?
O13 C93 O14 125.9(5) . . ?
O13 C93 C72 115.9(5) . . ?
O14 C93 C72 118.2(5) . . ?
H4C O4W H4D 116.0 . . ?
H5C O5W H5D 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O15 1.941(3) . ?
Cu1 N1 1.942(4) . ?
Cu1 O3 1.958(3) . ?
Cu1 O1 1.970(3) . ?
Cu1 O10 2.322(4) . ?
Cu2 O5 1.922(3) 2_655 ?
Cu2 O4 1.954(3) . ?
Cu2 O16 1.973(3) . ?
Cu2 O15 2.057(3) . ?
Cu2 O9 2.132(3) . ?
Cu2 Cu4 2.9509(7) . ?
Cu3 O11 1.942(3) . ?
Cu3 O6 1.948(3) 2_655 ?
Cu3 O7 1.962(3) 2_756 ?
Cu3 O16 1.967(3) . ?
Cu3 O2W 2.355(4) . ?
Cu4 O8 1.897(4) 2_756 ?
Cu4 O2 1.946(3) . ?
Cu4 O15 1.955(3) . ?
Cu4 O16 1.980(3) . ?
Cu4 O1W 2.383(5) . ?
Cu5 O20 1.957(3) . ?
Cu5 O14 1.957(4) 2_755 ?
Cu5 O13 1.966(3) 1_565 ?
Cu5 O19 1.970(3) 2_765 ?
Cu5 O3W 2.152(3) . ?
Cu5 Cu5 2.6460(12) 2_765 ?
O1 C48 1.246(6) . ?
O2 C48 1.250(6) . ?
O1W H1C 0.8199 . ?
O1W H1D 0.8200 . ?
O2W H2C 0.8200 . ?
O2W H2D 0.8200 . ?
O3W H3C 0.8203 . ?
O3W H3D 0.8200 . ?
O3 C28 1.265(5) . ?
O4 C28 1.245(6) . ?
O5 C90 1.252(6) . ?
O5 Cu2 1.922(3) 2_655 ?
O6 C90 1.251(6) . ?
O6 Cu3 1.948(3) 2_655 ?
O7 C92 1.234(5) . ?
O7 Cu3 1.962(3) 2_756 ?
O8 C92 1.252(6) . ?
O8 Cu4 1.897(4) 2_756 ?
O9 C6 1.262(5) . ?
O10 C6 1.254(5) . ?
O11 C69 1.253(6) . ?
O12 C69 1.236(6) . ?
O13 C93 1.257(6) . ?
O13 Cu5 1.966(3) 1_545 ?
O14 C93 1.266(6) . ?
O14 Cu5 1.957(4) 2_755 ?
O15 H15A 0.8499 . ?
O16 H16A 0.8499 . ?
O17 C55 1.199(6) . ?
O18 C62 1.197(6) . ?
O19 C27 1.253(6) . ?
O19 Cu5 1.970(3) 2_765 ?
O20 C27 1.259(5) . ?
O21 C20 1.225(7) . ?
O22 C13 1.217(6) . ?
O23 C76 1.208(7) . ?
O24 C83 1.206(6) . ?
O25 C34 1.217(6) . ?
O26 C41 1.207(6) . ?
N1 C1 1.313(6) . ?
N1 C3 1.387(6) . ?
N2 C1 1.326(7) . ?
N2 C2 1.358(6) . ?
N2 C4 1.469(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.332(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.506(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.463(11) 2_766 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.504(7) . ?
C7 C8 1.380(6) . ?
C7 C12 1.401(6) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(7) . ?
C9 C27 1.501(6) . ?
C10 C11 1.384(6) . ?
C10 C20 1.506(7) . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.516(7) . ?
C13 C14 1.490(8) . ?
C14 C19 1.367(6) . ?
C14 C15 1.368(7) . ?
C15 C16 1.394(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.347(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.467(8) . ?
C21 C22 1.369(8) . ?
C21 C26 1.391(8) . ?
C22 C23 1.390(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.311(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.507(6) . ?
C29 C30 1.387(6) . ?
C29 C31 1.398(6) . ?
C30 C91 1.381(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(6) . ?
C31 C41 1.516(6) . ?
C32 C33 1.396(6) . ?
C32 H32 0.9300 . ?
C33 C91 1.386(7) . ?
C33 C34 1.517(7) . ?
C34 C35 1.465(7) . ?
C35 C36 1.369(8) . ?
C35 C40 1.387(8) . ?
C36 C37 1.400(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.302(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.405(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.484(7) . ?
C42 C43 1.373(8) . ?
C42 C47 1.396(7) . ?
C43 C44 1.388(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.332(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.512(6) . ?
C49 C50 1.383(6) . ?
C49 C54 1.390(6) . ?
C50 C51 1.394(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.366(6) . ?
C51 C92 1.508(6) . ?
C52 C53 1.399(6) . ?
C52 C62 1.522(6) . ?
C53 C54 1.399(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.510(6) . ?
C55 C56 1.500(7) . ?
C56 C57 1.374(8) . ?
C56 C61 1.389(6) . ?
C57 C58 1.374(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.393(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.341(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.362(7) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.476(7) . ?
C63 C64 1.369(7) . ?
C63 C68 1.383(7) . ?
C64 C65 1.369(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.356(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.346(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.513(7) . ?
C70 C71 1.387(7) . ?
C70 C75 1.398(7) . ?
C71 C72 1.379(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.410(7) . ?
C72 C93 1.495(7) . ?
C73 C74 1.381(7) . ?
C73 C83 1.511(7) . ?
C74 C75 1.392(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.492(8) . ?
C76 C77 1.501(8) . ?
C77 C78 1.340(10) . ?
C77 C82 1.383(10) . ?
C78 C79 1.426(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.374(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.287(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.431(10) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.492(7) . ?
C84 C85 1.379(8) . ?
C84 C89 1.397(8) . ?
C85 C86 1.399(8) . ?
C85 H85 0.9300 . ?
C86 C87 1.386(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.350(9) . ?
C87 H87 0.9300 . ?
C88 C89 1.373(8) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.501(6) . ?
O4W H4C 0.8201 . ?
O4W H4D 0.8198 . ?
O5W H5C 0.8198 . ?
O5W H5D 0.8200 . ?
