#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:01:44 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708314.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_7708314
loop_
_publ_author_name
'Liu, Xiaxia'
'Lu, Liping'
'Zhu, Miaoli'
'Englert, Ulli'
_publ_section_title
;
 Design and synthesis of three new copper coordination polymers: efficient
 degradation of an organic dye at alkaline pH.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02463a
_journal_year                    2021
_chemical_formula_moiety         'C64 H56 Cu3 N6 O31'
_chemical_formula_sum            'C64 H56 Cu3 N6 O31'
_chemical_formula_weight         1595.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                108.546(4)
_cell_angle_beta                 91.177(5)
_cell_angle_gamma                106.531(5)
_cell_formula_units_Z            2
_cell_length_a                   11.105(3)
_cell_length_b                   14.464(4)
_cell_length_c                   21.847(6)
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.42
_cell_volume                     3165.5(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         0.990
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6258
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       lump
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0822P)²+8.4573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8881
_reflns_number_total             11805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02463a2.cif
_cod_data_source_block           LX-Cu
_cod_original_cell_volume        3165.7(16)
_cod_database_code               7708314
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.01729(5) -0.28649(5) 0.26353(3) 0.0142(2) Uani 0.896(2) 1 d . . P A 1
Cu1A Cu -0.0200(7) -0.2245(7) 0.2368(4) 0.059(4) Uani 0.104(2) 1 d . . P A 2
Cu2 Cu 0.61583(4) -0.34030(4) 0.53680(3) 0.01510(16) Uani 1 1 d . . . . .
Cu3 Cu 0.62832(4) 0.15791(4) 0.03813(3) 0.01602(16) Uani 1 1 d . . . . .
N1 N 0.0074(3) -0.1823(3) 0.34874(19) 0.0220(9) Uani 1 1 d . . . . .
N2 N -0.0008(4) -0.3682(3) 0.16752(19) 0.0257(9) Uani 1 1 d . . . . .
N3 N 0.4553(3) 0.1765(3) 0.04310(18) 0.0173(8) Uani 1 1 d . . . . .
N4 N -0.1887(3) 0.1607(3) 0.04321(18) 0.0185(8) Uani 1 1 d . . . . .
N5 N 1.4408(3) -0.3258(3) 0.53987(17) 0.0159(8) Uani 1 1 d . . . . .
N6 N 0.7976(3) -0.3396(3) 0.53954(18) 0.0182(8) Uani 1 1 d . . . . .
O1 O 0.1916(3) -0.2060(2) 0.25924(15) 0.0244(7) Uani 1 1 d . . . . .
O2 O 0.1166(3) -0.1125(3) 0.21463(17) 0.0331(9) Uani 1 1 d . . . . .
O3 O 0.4213(3) -0.0225(2) 0.05511(14) 0.0185(7) Uani 1 1 d . . . . .
O4 O 0.6051(3) 0.0936(2) 0.10495(14) 0.0189(7) Uani 1 1 d . . . . .
O5 O 0.7769(3) 0.1533(3) 0.22707(16) 0.0281(8) Uani 1 1 d . . . . .
O6 O 0.7864(3) -0.0020(3) 0.17715(17) 0.0296(8) Uani 1 1 d . . . . .
H6 H 0.741885 -0.060900 0.170854 0.044 Uiso 1 1 calc R U . . .
O7 O 0.6638(3) 0.0239(3) 0.31263(16) 0.0314(9) Uani 1 1 d . . . . .
O8 O 0.6528(6) 0.1526(3) 0.5434(2) 0.0665(15) Uani 1 1 d . . . . .
O9 O 0.6848(4) 0.0507(3) 0.59236(16) 0.0311(8) Uani 1 1 d . . . . .
H9 H 0.682282 -0.009492 0.582349 0.047 Uiso 1 1 calc R U . . .
O10 O 0.6840(4) -0.1262(3) 0.56318(16) 0.0332(9) Uani 1 1 d . . . . .
O11 O 0.6461(3) -0.2619(2) 0.47631(15) 0.0210(7) Uani 1 1 d . . . . .
O12 O 0.6650(3) 0.2437(2) -0.01743(17) 0.0242(7) Uani 1 1 d . . . . .
O13 O 0.6790(4) 0.3792(3) 0.06731(16) 0.0341(9) Uani 1 1 d . . . . .
O14 O 0.6658(4) 0.5511(3) 0.09154(16) 0.0360(9) Uani 1 1 d . . . . .
H14 H 0.667389 0.491991 0.083054 0.054 Uiso 1 1 calc R U . . .
O15 O 0.6528(5) 0.6545(3) 0.03994(19) 0.0486(11) Uani 1 1 d . . . . .
O16 O 0.6931(3) 0.5204(3) -0.18879(16) 0.0300(8) Uani 1 1 d . . . . .
O17 O 0.2253(3) 0.2817(3) -0.23687(16) 0.0316(8) Uani 1 1 d . . . . .
O18 O 0.1438(3) 0.3793(2) -0.27394(16) 0.0293(8) Uani 1 1 d . . . . .
O19 O 0.4347(3) 0.4796(2) -0.44140(14) 0.0177(7) Uani 1 1 d . . . . .
O20 O 0.6024(3) 0.6121(2) -0.38759(15) 0.0185(7) Uani 1 1 d . . . . .
O21 O 0.7986(4) 0.5352(4) -0.3338(2) 0.0527(12) Uani 1 1 d . . . . .
O22 O 0.7820(4) 0.6696(3) -0.25722(19) 0.0404(10) Uani 1 1 d . . . . .
H22 H 0.733050 0.701160 -0.260798 0.061 Uiso 1 1 calc R U . . .
O23 O 0.1029(6) -0.3801(5) 0.3054(3) 0.096(2) Uani 1 1 d . . . . .
H23A H 0.107005 -0.434588 0.307801 0.144 Uiso 1 1 d R U . A .
H23B H 0.171907 -0.350634 0.296972 0.144 Uiso 1 1 d R U . . .
C1 C 0.3406(4) -0.0820(3) 0.2271(2) 0.0213(10) Uani 1 1 d . . . . .
C2 C 0.4392(4) -0.0590(4) 0.2750(2) 0.0229(10) Uani 1 1 d . . . . .
H2 H 0.424298 -0.076938 0.312029 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5603(4) -0.0088(4) 0.2663(2) 0.0222(10) Uani 1 1 d . . . . .
C4 C 0.5863(4) 0.0158(3) 0.2100(2) 0.0183(9) Uani 1 1 d . . . . .
C5 C 0.4860(4) -0.0072(3) 0.1626(2) 0.0167(9) Uani 1 1 d . . . . .
C6 C 0.3644(4) -0.0551(3) 0.1722(2) 0.0201(10) Uani 1 1 d . . . . .
H6A H 0.297297 -0.069458 0.140935 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2056(5) -0.1360(4) 0.2347(2) 0.0257(11) Uani 1 1 d . . . . .
C8 C 0.5049(4) 0.0218(3) 0.1022(2) 0.0168(9) Uani 1 1 d . . . . .
C9 C 0.7242(4) 0.0615(4) 0.2042(2) 0.0231(10) Uani 1 1 d . . . . .
C10 C 0.6575(4) -0.0233(4) 0.3598(2) 0.0247(11) Uani 1 1 d . . . . .
C11 C 0.6520(5) -0.1246(4) 0.3423(2) 0.0328(12) Uani 1 1 d . . . . .
H11 H 0.647424 -0.164250 0.298983 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6536(5) -0.1653(4) 0.3915(2) 0.0267(11) Uani 1 1 d . . . . .
H12 H 0.648717 -0.234008 0.380420 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6621(4) -0.1078(4) 0.4570(2) 0.0199(10) Uani 1 1 d . . . . .
C14 C 0.6676(4) -0.0041(4) 0.4740(2) 0.0202(10) Uani 1 1 d . . . . .
C15 C 0.6642(4) 0.0360(4) 0.4236(2) 0.0248(11) Uani 1 1 d . . . . .
H15 H 0.666630 0.104067 0.433575 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6704(5) 0.0725(4) 0.5405(2) 0.0298(12) Uani 1 1 d . . . . .
C17 C 0.6644(4) -0.1672(4) 0.5029(2) 0.0186(10) Uani 1 1 d . . . . .
C18 C 0.6728(4) 0.3940(3) -0.0401(2) 0.0179(9) Uani 1 1 d . . . . .
C19 C 0.6719(4) 0.4962(3) -0.0263(2) 0.0188(9) Uani 1 1 d . . . . .
C20 C 0.6756(4) 0.5344(4) -0.0779(2) 0.0210(10) Uani 1 1 d . . . . .
H20 H 0.674500 0.601255 -0.069664 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6809(5) 0.4754(4) -0.1405(2) 0.0254(11) Uani 1 1 d . . . . .
C22 C 0.6803(5) 0.3750(4) -0.1550(2) 0.0285(11) Uani 1 1 d . . . . .
H22A H 0.682938 0.335017 -0.197450 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6757(5) 0.3360(4) -0.1052(2) 0.0257(11) Uani 1 1 d . . . . .
H23 H 0.674339 0.268305 -0.114875 0.031 Uiso 1 1 calc R U . . .
C24 C 0.6718(4) 0.3366(4) 0.0070(2) 0.0205(10) Uani 1 1 d . . . . .
C25 C 0.6629(5) 0.5723(4) 0.0383(2) 0.0281(11) Uani 1 1 d . . . . .
C26 C 0.5860(5) 0.4913(4) -0.2332(2) 0.0233(10) Uani 1 1 d . . . . .
C27 C 0.4675(4) 0.4353(4) -0.2245(2) 0.0234(10) Uani 1 1 d . . . . .
H27 H 0.457240 0.413550 -0.188685 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3653(4) 0.4124(3) -0.2693(2) 0.0223(10) Uani 1 1 d . . . . .
C29 C 0.3811(4) 0.4449(3) -0.3227(2) 0.0170(9) Uani 1 1 d . . . . .
H29 H 0.311114 0.430492 -0.352127 0.020 Uiso 1 1 calc R U . . .
C30 C 0.4999(4) 0.4986(3) -0.3329(2) 0.0168(9) Uani 1 1 d . . . . .
C31 C 0.6040(4) 0.5231(3) -0.2870(2) 0.0196(10) Uani 1 1 d . . . . .
C32 C 0.7380(4) 0.5765(4) -0.2956(2) 0.0254(11) Uani 1 1 d . . . . .
C33 C 0.5126(4) 0.5313(3) -0.3925(2) 0.0152(9) Uani 1 1 d . . . . .
C34 C 0.2381(5) 0.3521(4) -0.2587(2) 0.0237(11) Uani 1 1 d . . . . .
C35 C 0.0095(5) -0.4620(4) 0.1472(3) 0.0353(13) Uani 1 1 d . . . . .
H35 H 0.018346 -0.492572 0.177891 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0077(6) -0.5158(4) 0.0825(3) 0.0380(13) Uani 1 1 d . . . . .
H36 H 0.012770 -0.582226 0.070448 0.046 Uiso 1 1 calc R U . . .
C37 C -0.0016(4) -0.4728(4) 0.0353(2) 0.0254(11) Uani 1 1 d . . . . .
C38 C -0.0152(5) -0.3759(4) 0.0566(3) 0.0373(13) Uani 1 1 d . . . . .
H38 H -0.023910 -0.343420 0.027009 0.045 Uiso 1 1 calc R U . . .
C39 C -0.0159(5) -0.3268(4) 0.1235(3) 0.0344(13) Uani 1 1 d . . . . .
H39 H -0.027530 -0.262462 0.137128 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0021(6) -0.2057(4) 0.4023(3) 0.0407(14) Uani 1 1 d . . . . .
H40 H 0.000080 -0.271642 0.399505 0.049 Uiso 1 1 calc R U . . .
C41 C -0.0005(6) -0.1375(4) 0.4617(2) 0.0412(15) Uani 1 1 d . . . . .
H41 H -0.003136 -0.157423 0.498227 0.049 Uiso 1 1 calc R U . . .
C42 C 0.0006(4) -0.0387(4) 0.4681(2) 0.0195(10) Uani 1 1 d . . . . .
C43 C 0.0022(6) -0.0166(4) 0.4108(3) 0.0381(13) Uani 1 1 d . . . . .
H43 H 0.000897 0.047657 0.411438 0.046 Uiso 1 1 calc R U . . .
C44 C 0.0057(6) -0.0903(4) 0.3527(3) 0.0358(13) Uani 1 1 d . . . . .
H44 H 0.006961 -0.073897 0.314782 0.043 Uiso 1 1 calc R U . . .
C45 C 1.3924(4) -0.2958(4) 0.5963(2) 0.0202(10) Uani 1 1 d . . . . .
H45 H 1.444939 -0.273966 0.635168 0.024 Uiso 1 1 calc R U . . .
C46 C 1.2681(4) -0.2959(4) 0.5990(2) 0.0213(10) Uani 1 1 d . . . . .
H46 H 1.238049 -0.275220 0.638932 0.026 Uiso 1 1 calc R U . . .
C47 C 1.1881(4) -0.3274(3) 0.5413(2) 0.0159(9) Uani 1 1 d . . . . .
C48 C 1.2395(4) -0.3564(3) 0.4830(2) 0.0192(9) Uani 1 1 d . . . . .
H48 H 1.189564 -0.377367 0.443443 0.023 Uiso 1 1 calc R U . . .
C49 C 1.3648(4) -0.3536(3) 0.4844(2) 0.0187(9) Uani 1 1 d . . . . .
H49 H 1.397997 -0.371868 0.445199 0.022 Uiso 1 1 calc R U . . .
C50 C 0.8826(4) -0.2760(4) 0.5909(2) 0.0224(10) Uani 1 1 d . . . . .
H50 H 0.855058 -0.234926 0.626284 0.027 Uiso 1 1 calc R U . . .
C51 C 1.0095(4) -0.2691(4) 0.5935(2) 0.0213(10) Uani 1 1 d . . . . .
H51 H 1.065515 -0.223239 0.629694 0.026 Uiso 1 1 calc R U . . .
C52 C 1.0534(4) -0.3309(3) 0.5417(2) 0.0182(9) Uani 1 1 d . . . . .
C53 C 0.9642(4) -0.3974(4) 0.4883(2) 0.0201(10) Uani 1 1 d . . . . .
H53 H 0.988870 -0.439996 0.452541 0.024 Uiso 1 1 calc R U . . .
C54 C 0.8388(4) -0.3991(3) 0.4893(2) 0.0199(10) Uani 1 1 d . . . . .
H54 H 0.780706 -0.443463 0.453451 0.024 Uiso 1 1 calc R U . . .
C55 C 0.4075(4) 0.2059(4) 0.0998(2) 0.0205(10) Uani 1 1 d . . . . .
H55 H 0.460203 0.226817 0.138479 0.025 Uiso 1 1 calc R U . . .
C56 C 0.2828(4) 0.2061(4) 0.1029(2) 0.0211(10) Uani 1 1 d . . . . .
H56 H 0.253342 0.227287 0.142958 0.025 Uiso 1 1 calc R U . . .
C57 C 0.2021(4) 0.1743(3) 0.0454(2) 0.0180(9) Uani 1 1 d . . . . .
C58 C 0.2546(4) 0.1465(4) -0.0131(2) 0.0201(10) Uani 1 1 d . . . . .
H58 H 0.204607 0.125565 -0.052634 0.024 Uiso 1 1 calc R U . . .
C59 C 0.3792(4) 0.1502(4) -0.0121(2) 0.0196(10) Uani 1 1 d . . . . .
H59 H 0.412525 0.133689 -0.051397 0.023 Uiso 1 1 calc R U . . .
C60 C 0.0670(4) 0.1701(3) 0.0451(2) 0.0169(9) Uani 1 1 d . . . . .
C61 C 0.0215(4) 0.2265(4) 0.0988(2) 0.0253(11) Uani 1 1 d . . . . .
H61 H 0.076293 0.268634 0.136346 0.030 Uiso 1 1 calc R U . . .
C62 C -0.0202(4) 0.1078(4) -0.0089(2) 0.0239(10) Uani 1 1 d . . . . .
H62 H 0.005728 0.067968 -0.045484 0.029 Uiso 1 1 calc R U . . .
C63 C -0.1060(4) 0.2194(4) 0.0958(2) 0.0253(11) Uani 1 1 d . . . . .
H63 H -0.134895 0.257192 0.132130 0.030 Uiso 1 1 calc R U . . .
C64 C -0.1460(4) 0.1048(4) -0.0085(2) 0.0247(10) Uani 1 1 d . . . . .
H64 H -0.203021 0.062668 -0.045229 0.030 Uiso 1 1 calc R U . . .
O24 O 0.6811(4) 0.8057(3) 0.15858(18) 0.0393(9) Uani 1 1 d . . . . .
H24A H 0.625375 0.756136 0.134148 0.059 Uiso 1 1 d R U . . .
H24B H 0.727148 0.784095 0.176442 0.059 Uiso 1 1 d R U . . .
O25 O 0.9700(5) 0.8155(4) 0.7448(2) 0.0669(14) Uani 1 1 d . . . . .
H25A H 0.928880 0.755565 0.725478 0.100 Uiso 1 1 d R U . . .
H25B H 1.041815 0.831070 0.734667 0.100 Uiso 1 1 d R U . . .
O26 O 0.3383(5) 0.7174(4) 0.3316(2) 0.0695(14) Uani 1 1 d . . . . .
H26A H 0.335682 0.762623 0.316736 0.104 Uiso 1 1 d R U . . .
H26B H 0.359433 0.745486 0.371031 0.104 Uiso 1 1 d R U . . .
O27 O 0.6185(5) 0.2796(4) 0.2459(2) 0.0728(15) Uani 1 1 d . . . . .
H27A H 0.660184 0.247238 0.256438 0.109 Uiso 1 1 d R U . . .
H27B H 0.668811 0.332491 0.244368 0.109 Uiso 1 1 d R U . . .
O28 O 0.1374(6) 0.0583(4) 0.1840(3) 0.0903(19) Uani 1 1 d . . . . .
H28A H 0.119563 -0.000667 0.184215 0.135 Uiso 1 1 d R U . . .
H28B H 0.078778 0.079899 0.197362 0.135 Uiso 1 1 d R U . . .
O29 O 0.6284(5) 0.8030(4) 0.7383(3) 0.0759(16) Uani 1 1 d . . . . .
H29A H 0.563188 0.788579 0.754953 0.114 Uiso 1 1 d R U . . .
H29B H 0.684117 0.843615 0.767440 0.114 Uiso 1 1 d R U . . .
O30 O 0.9252(9) 0.4440(5) 0.3265(4) 0.121(4) Uani 0.818(9) 1 d . . P B 1
H30A H 0.986266 0.423519 0.316961 0.182 Uiso 0.818(9) 1 d R U P B 1
H30B H 0.879119 0.432493 0.293420 0.182 Uiso 0.818(9) 1 d R U P B 1
O30A O 0.9751(15) 0.3174(12) 0.2520(8) 0.018(5) Uani 0.182(9) 1 d . U P B 2
H30C H 0.908972 0.272436 0.227017 0.028 Uiso 0.182(9) 1 d R U P B 2
H30D H 1.032990 0.338623 0.231838 0.028 Uiso 0.182(9) 1 d R U P B 2
O31 O 0.7853(9) 0.4079(6) 0.2056(6) 0.184(5) Uani 1 1 d . . . . .
H31A H 0.751164 0.401192 0.170121 0.277 Uiso 1 1 d R U . . .
H31B H 0.789060 0.464871 0.230602 0.277 Uiso 1 1 d R U . . .
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
O18 Cu1 O1 170.78(15) 2 . ?
O18 Cu1 N1 88.92(14) 2 . ?
O1 Cu1 N1 92.08(14) . . ?
O18 Cu1 N2 91.36(15) 2 . ?
O1 Cu1 N2 90.37(14) . . ?
N1 Cu1 N2 162.92(17) . . ?
O18 Cu1 O23 83.31(19) 2 . ?
O1 Cu1 O23 87.47(18) . . ?
N1 Cu1 O23 97.1(2) . . ?
N2 Cu1 O23 99.9(2) . . ?
O2 Cu1A O17 141.3(6) . 2 ?
O2 Cu1A N2 102.6(3) . . ?
O17 Cu1A N2 96.3(3) 2 . ?
O2 Cu1A O1 60.5(2) . . ?
O17 Cu1A O1 157.9(6) 2 . ?
N2 Cu1A O1 77.6(3) . . ?
O2 Cu1A N1 106.7(3) . . ?
O17 Cu1A N1 89.7(3) 2 . ?
N2 Cu1A N1 123.7(5) . . ?
O1 Cu1A N1 76.8(3) . . ?
O20 Cu2 O11 167.03(13) 1_546 . ?
O20 Cu2 N5 92.09(13) 1_546 1_455 ?
O11 Cu2 N5 88.36(13) . 1_455 ?
O20 Cu2 N6 88.18(13) 1_546 . ?
O11 Cu2 N6 90.07(13) . . ?
N5 Cu2 N6 174.13(15) 1_455 . ?
O20 Cu2 O19 109.88(12) 1_546 2_655 ?
O11 Cu2 O19 82.96(12) . 2_655 ?
N5 Cu2 O19 95.57(13) 1_455 2_655 ?
N6 Cu2 O19 89.84(13) . 2_655 ?
O4 Cu3 O12 170.62(14) . . ?
O4 Cu3 N3 91.76(13) . . ?
O12 Cu3 N3 88.84(13) . . ?
O4 Cu3 N4 88.63(13) . 1_655 ?
O12 Cu3 N4 89.38(14) . 1_655 ?
N3 Cu3 N4 171.34(15) . 1_655 ?
O4 Cu3 O3 102.95(12) . 2_655 ?
O12 Cu3 O3 86.26(13) . 2_655 ?
N3 Cu3 O3 97.01(13) . 2_655 ?
N4 Cu3 O3 91.33(13) 1_655 2_655 ?
C44 N1 C40 118.2(4) . . ?
C44 N1 Cu1 121.7(3) . . ?
C40 N1 Cu1 120.2(3) . . ?
C44 N1 Cu1A 87.2(4) . . ?
C40 N1 Cu1A 152.8(4) . . ?
C39 N2 C35 118.0(5) . . ?
C39 N2 Cu1 120.4(4) . . ?
C35 N2 Cu1 121.5(4) . . ?
C39 N2 Cu1A 83.9(4) . . ?
C35 N2 Cu1A 157.9(5) . . ?
C59 N3 C55 117.7(4) . . ?
C59 N3 Cu3 119.2(3) . . ?
C55 N3 Cu3 122.8(3) . . ?
C63 N4 C64 117.9(4) . . ?
C63 N4 Cu3 122.1(3) . 1_455 ?
C64 N4 Cu3 119.9(3) . 1_455 ?
C49 N5 C45 117.6(4) . . ?
C49 N5 Cu2 119.9(3) . 1_655 ?
C45 N5 Cu2 122.3(3) . 1_655 ?
C54 N6 C50 117.8(4) . . ?
C54 N6 Cu2 121.4(3) . . ?
C50 N6 Cu2 120.7(3) . . ?
C7 O1 Cu1 118.0(3) . . ?
C7 O1 Cu1A 82.0(4) . . ?
C7 O2 Cu1A 93.2(4) . . ?
C8 O3 Cu3 139.9(3) . 2_655 ?
C8 O4 Cu3 121.4(3) . . ?
C9 O6 H6 109.5 . . ?
C3 O7 C10 118.3(3) . . ?
C16 O9 H9 109.5 . . ?
C17 O11 Cu2 114.4(3) . . ?
C24 O12 Cu3 118.3(3) . . ?
C25 O14 H14 109.5 . . ?
C26 O16 C21 116.3(4) . . ?
C34 O17 Cu1A 103.3(4) . 2 ?
C34 O18 Cu1 110.5(3) . 2 ?
C33 O19 Cu2 145.9(3) . 2_655 ?
C33 O20 Cu2 117.3(3) . 1_564 ?
C32 O22 H22 109.5 . . ?
Cu1 O23 H23A 152.7 . . ?
Cu1 O23 H23B 88.4 . . ?
H23A O23 H23B 107.2 . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 119.4(4) . . ?
C2 C1 C7 120.6(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O7 C3 C2 123.3(4) . . ?
O7 C3 C4 114.7(4) . . ?
C2 C3 C4 122.0(4) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C9 124.8(4) . . ?
C3 C4 C9 116.4(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C8 118.7(4) . . ?
C4 C5 C8 122.1(4) . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
O2 C7 O1 124.2(4) . . ?
O2 C7 C1 119.5(4) . . ?
O1 C7 C1 116.3(4) . . ?
O3 C8 O4 125.0(4) . . ?
O3 C8 C5 118.5(4) . . ?
O4 C8 C5 116.4(4) . . ?
O5 C9 O6 121.2(4) . . ?
O5 C9 C4 121.4(4) . . ?
O6 C9 C4 117.2(4) . . ?
C15 C10 C11 121.7(4) . . ?
C15 C10 O7 117.9(4) . . ?
C11 C10 O7 120.2(4) . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 C13 122.7(5) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 C17 114.1(4) . . ?
C14 C13 C17 127.1(4) . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 C16 113.0(4) . . ?
C13 C14 C16 129.1(4) . . ?
C10 C15 C14 121.2(5) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O8 C16 O9 120.8(5) . . ?
O8 C16 C14 118.3(5) . . ?
O9 C16 C14 120.8(4) . . ?
O10 C17 O11 121.0(4) . . ?
O10 C17 C13 123.1(4) . . ?
O11 C17 C13 115.9(4) . . ?
C23 C18 C19 118.1(4) . . ?
C23 C18 C24 114.0(4) . . ?
C19 C18 C24 127.9(4) . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C25 113.4(4) . . ?
C18 C19 C25 128.5(4) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 O16 118.6(4) . . ?
C22 C21 O16 120.3(4) . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
C22 C23 C18 122.9(5) . . ?
C22 C23 H23 118.5 . . ?
C18 C23 H23 118.5 . . ?
O13 C24 O12 121.5(4) . . ?
O13 C24 C18 122.1(4) . . ?
O12 C24 C18 116.3(4) . . ?
O15 C25 O14 119.7(5) . . ?
O15 C25 C19 119.2(4) . . ?
O14 C25 C19 121.1(4) . . ?
C27 C26 C31 121.3(4) . . ?
C27 C26 O16 122.7(4) . . ?
C31 C26 O16 116.0(4) . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 C34 118.3(4) . . ?
C29 C28 C34 121.6(4) . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 C33 119.1(4) . . ?
C31 C30 C33 121.8(4) . . ?
C26 C31 C30 119.0(4) . . ?
C26 C31 C32 117.9(4) . . ?
C30 C31 C32 122.9(4) . . ?
O21 C32 O22 123.0(5) . . ?
O21 C32 C31 123.3(5) . . ?
O22 C32 C31 113.7(4) . . ?
O19 C33 O20 124.9(4) . . ?
O19 C33 C30 118.4(4) . . ?
O20 C33 C30 116.7(4) . . ?
O17 C34 O18 122.7(4) . . ?
O17 C34 C28 122.0(5) . . ?
O18 C34 C28 115.4(4) . . ?
N2 C35 C36 122.6(5) . . ?
N2 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C37 121.0(5) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 116.2(5) . . ?
C36 C37 C37 122.6(6) . 2_545 ?
C38 C37 C37 121.3(6) . 2_545 ?
C37 C38 C39 119.5(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N2 C39 C38 122.7(5) . . ?
N2 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
N1 C40 C41 122.9(5) . . ?
N1 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 115.5(4) . . ?
C43 C42 C42 122.0(6) . 2_556 ?
C41 C42 C42 122.5(5) . 2_556 ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
N1 C44 C43 122.7(5) . . ?
N1 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
N5 C45 C46 122.9(4) . . ?
N5 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 117.4(4) . . ?
C46 C47 C52 121.5(4) . . ?
C48 C47 C52 121.2(4) . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N5 C49 C48 122.9(4) . . ?
N5 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
N6 C50 C51 122.7(4) . . ?
N6 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 117.0(4) . . ?
C51 C52 C47 122.7(4) . . ?
C53 C52 C47 120.3(4) . . ?
C54 C53 C52 119.5(4) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
N6 C54 C53 122.9(4) . . ?
N6 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
N3 C55 C56 122.8(4) . . ?
N3 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 119.4(4) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 116.9(4) . . ?
C56 C57 C60 122.3(4) . . ?
C58 C57 C60 120.8(4) . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
N3 C59 C58 122.9(4) . . ?
N3 C59 H59 118.6 . . ?
C58 C59 H59 118.5 . . ?
C62 C60 C61 117.1(4) . . ?
C62 C60 C57 120.8(4) . . ?
C61 C60 C57 122.1(4) . . ?
C63 C61 C60 119.6(4) . . ?
C63 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C64 C62 C60 120.1(4) . . ?
C64 C62 H62 119.9 . . ?
C60 C62 H62 119.9 . . ?
N4 C63 C61 122.8(4) . . ?
N4 C63 H63 118.6 . . ?
C61 C63 H63 118.6 . . ?
N4 C64 C62 122.4(4) . . ?
N4 C64 H64 118.8 . . ?
C62 C64 H64 118.8 . . ?
H24A O24 H24B 107.7 . . ?
H25A O25 H25B 113.3 . . ?
H26A O26 H26B 106.9 . . ?
H27A O27 H27B 107.0 . . ?
H28A O28 H28B 107.0 . . ?
H29A O29 H29B 107.5 . . ?
H30A O30 H30B 109.9 . . ?
H30C O30A H30D 113.4 . . ?
H31A O31 H31B 107.7 . . ?
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 O18 1.975(3) 2 ?
Cu1 O1 1.976(3) . ?
Cu1 N1 2.016(4) . ?
Cu1 N2 2.027(4) . ?
Cu1 O23 2.249(5) . ?
Cu1A O2 2.071(9) . ?
Cu1A O17 2.193(8) 2 ?
Cu1A N2 2.219(9) . ?
Cu1A O1 2.312(9) . ?
Cu1A N1 2.316(10) . ?
Cu2 O20 1.974(3) 1_546 ?
Cu2 O11 1.974(3) . ?
Cu2 N5 2.013(3) 1_455 ?
Cu2 N6 2.015(4) . ?
Cu2 O19 2.314(3) 2_655 ?
Cu3 O4 1.951(3) . ?
Cu3 O12 1.967(3) . ?
Cu3 N3 2.015(4) . ?
Cu3 N4 2.020(4) 1_655 ?
Cu3 O3 2.257(3) 2_655 ?
N1 C44 1.311(7) . ?
N1 C40 1.315(6) . ?
N2 C39 1.315(7) . ?
N2 C35 1.326(7) . ?
N3 C59 1.340(6) . ?
N3 C55 1.348(6) . ?
N4 C63 1.334(6) . ?
N4 C64 1.347(6) . ?
N5 C49 1.340(6) . ?
N5 C45 1.349(6) . ?
N6 C54 1.342(6) . ?
N6 C50 1.343(6) . ?
O1 C7 1.263(6) . ?
O2 C7 1.246(6) . ?
O3 C8 1.239(5) . ?
O4 C8 1.273(5) . ?
O5 C9 1.216(6) . ?
O6 C9 1.305(6) . ?
O6 H6 0.8200 . ?
O7 C3 1.382(5) . ?
O7 C10 1.399(5) . ?
O8 C16 1.212(6) . ?
O9 C16 1.287(6) . ?
O9 H9 0.8200 . ?
O10 C17 1.247(5) . ?
O11 C17 1.260(6) . ?
O12 C24 1.257(6) . ?
O13 C24 1.254(6) . ?
O14 C25 1.296(6) . ?
O14 H14 0.8200 . ?
O15 C25 1.216(6) . ?
O16 C26 1.393(6) . ?
O16 C21 1.396(5) . ?
O17 C34 1.230(6) . ?
O18 C34 1.291(6) . ?
O19 C33 1.239(5) . ?
O20 C33 1.275(5) . ?
O21 C32 1.201(6) . ?
O22 C32 1.282(6) . ?
O22 H22 0.8200 . ?
O23 H23A 0.8199 . ?
O23 H23B 0.8198 . ?
C1 C6 1.384(6) . ?
C1 C2 1.388(6) . ?
C1 C7 1.520(6) . ?
C2 C3 1.384(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(6) . ?
C4 C5 1.396(6) . ?
C4 C9 1.511(6) . ?
C5 C6 1.385(6) . ?
C5 C8 1.507(6) . ?
C6 H6A 0.9300 . ?
C10 C15 1.372(7) . ?
C10 C11 1.374(7) . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(7) . ?
C13 C17 1.517(6) . ?
C14 C15 1.404(6) . ?
C14 C16 1.513(7) . ?
C15 H15 0.9300 . ?
C18 C23 1.409(6) . ?
C18 C19 1.414(6) . ?
C18 C24 1.514(6) . ?
C19 C20 1.402(6) . ?
C19 C25 1.514(7) . ?
C20 C21 1.374(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(7) . ?
C22 C23 1.371(7) . ?
C22 H22A 0.9300 . ?
C23 H23 0.9300 . ?
C26 C27 1.388(6) . ?
C26 C31 1.391(6) . ?
C27 C28 1.374(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(6) . ?
C28 C34 1.501(6) . ?
C29 C30 1.390(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(6) . ?
C30 C33 1.517(6) . ?
C31 C32 1.515(6) . ?
C35 C36 1.377(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(7) . ?
C37 C37 1.498(9) 2_545 ?
C38 C39 1.409(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.365(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(7) . ?
C42 C42 1.489(9) 2_556 ?
C43 C44 1.384(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(6) . ?
C47 C52 1.482(6) . ?
C48 C49 1.381(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.382(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.395(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.401(6) . ?
C53 C54 1.386(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.389(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.394(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.405(6) . ?
C57 C60 1.484(6) . ?
C58 C59 1.369(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C62 1.387(6) . ?
C60 C61 1.395(6) . ?
C61 C63 1.389(6) . ?
C61 H61 0.9300 . ?
C62 C64 1.385(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
O24 H24A 0.8201 . ?
O24 H24B 0.8201 . ?
O25 H25A 0.8198 . ?
O25 H25B 0.8199 . ?
O26 H26A 0.8241 . ?
O26 H26B 0.8226 . ?
O27 H27A 0.8204 . ?
O27 H27B 0.8201 . ?
O28 H28A 0.8200 . ?
O28 H28B 0.8201 . ?
O29 H29A 0.8202 . ?
O29 H29B 0.8199 . ?
O30 H30A 0.8198 . ?
O30 H30B 0.8200 . ?
O30A H30C 0.8640 . ?
O30A H30D 0.8297 . ?
O31 H31A 0.8199 . ?
O31 H31B 0.8201 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O31 H31B O18 0.82 2.05 2.823(9) 157.9 2_665 yes
O31 H31A O13 0.82 2.26 3.077(13) 172.9 . yes
O29 H29B O28 0.82 2.10 2.891(8) 160.9 2_666 yes
O29 H29A O27 0.82 1.97 2.739(9) 154.7 2_666 yes
O28 H28B O25 0.82 1.86 2.586(8) 146.9 2_666 yes
O28 H28A O2 0.82 1.93 2.709(6) 159.0 . yes
O27 H27B O31 0.82 1.85 2.608(10) 153.8 . yes
O27 H27A O5 0.82 2.10 2.825(6) 146.8 . yes
O26 H26B O8 0.82 2.01 2.759(6) 150.4 2_666 yes
O26 H26A O1 0.82 2.24 2.900(6) 136.8 1_565 yes
O25 H25B O5 0.82 2.09 2.741(6) 136.5 2_766 yes
O25 H25A O22 0.82 1.88 2.499(6) 131.9 1_556 yes
O24 H24B O17 0.82 2.00 2.767(5) 156.4 2_665 yes
O24 H24A O15 0.82 2.20 2.751(5) 124.6 . yes
O23 H23B O26 0.82 1.84 2.545(8) 143.1 1_545 yes
O23 H23B O1 0.82 2.44 2.928(6) 119.2 . yes
O23 H23A O21 0.82 2.22 2.977(7) 154.7 2_655 yes
O22 H22 O29 0.82 2.12 2.938(7) 171.4 1_554 yes
O14 H14 O13 0.82 1.60 2.419(5) 176.7 . yes
O9 H9 O10 0.82 1.61 2.430(5) 177.5 . yes
O6 H6 O24 0.82 1.78 2.585(5) 166.2 1_545 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(7) . . . . ?
C7 C1 C2 C3 -179.3(4) . . . . ?
C10 O7 C3 C2 22.0(7) . . . . ?
C10 O7 C3 C4 -160.1(4) . . . . ?
C1 C2 C3 O7 175.4(4) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
O7 C3 C4 C5 -175.2(4) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
O7 C3 C4 C9 7.6(6) . . . . ?
C2 C3 C4 C9 -174.4(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C9 C4 C5 C6 175.9(4) . . . . ?
C3 C4 C5 C8 176.7(4) . . . . ?
C9 C4 C5 C8 -6.3(7) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C7 C1 C6 C5 -179.0(4) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C8 C5 C6 C1 -178.8(4) . . . . ?
Cu1A O2 C7 O1 -1.1(5) . . . . ?
Cu1A O2 C7 C1 175.8(4) . . . . ?
Cu1 O1 C7 O2 2.0(6) . . . . ?
Cu1A O1 C7 O2 1.0(5) . . . . ?
Cu1 O1 C7 C1 -175.0(3) . . . . ?
Cu1A O1 C7 C1 -176.0(4) . . . . ?
C6 C1 C7 O2 -35.9(7) . . . . ?
C2 C1 C7 O2 143.6(5) . . . . ?
C6 C1 C7 O1 141.2(4) . . . . ?
C2 C1 C7 O1 -39.3(6) . . . . ?
Cu3 O3 C8 O4 88.8(6) 2_655 . . . ?
Cu3 O3 C8 C5 -94.0(5) 2_655 . . . ?
Cu3 O4 C8 O3 9.2(6) . . . . ?
Cu3 O4 C8 C5 -168.1(3) . . . . ?
C6 C5 C8 O3 -20.6(6) . . . . ?
C4 C5 C8 O3 161.6(4) . . . . ?
C6 C5 C8 O4 156.8(4) . . . . ?
C4 C5 C8 O4 -20.9(6) . . . . ?
C5 C4 C9 O5 95.6(6) . . . . ?
C3 C4 C9 O5 -87.3(6) . . . . ?
C5 C4 C9 O6 -88.6(6) . . . . ?
C3 C4 C9 O6 88.5(5) . . . . ?
C3 O7 C10 C15 -117.1(5) . . . . ?
C3 O7 C10 C11 66.5(6) . . . . ?
C15 C10 C11 C12 0.0(8) . . . . ?
O7 C10 C11 C12 176.2(4) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C11 C12 C13 C17 -179.1(5) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C17 C13 C14 C15 179.9(4) . . . . ?
C12 C13 C14 C16 176.6(5) . . . . ?
C17 C13 C14 C16 -3.4(8) . . . . ?
C11 C10 C15 C14 0.9(7) . . . . ?
O7 C10 C15 C14 -175.4(4) . . . . ?
C13 C14 C15 C10 -0.8(7) . . . . ?
C16 C14 C15 C10 -178.0(4) . . . . ?
C15 C14 C16 O8 9.6(7) . . . . ?
C13 C14 C16 O8 -167.2(5) . . . . ?
C15 C14 C16 O9 -173.9(5) . . . . ?
C13 C14 C16 O9 9.3(8) . . . . ?
Cu2 O11 C17 O10 12.1(5) . . . . ?
Cu2 O11 C17 C13 -168.3(3) . . . . ?
C12 C13 C17 O10 172.8(4) . . . . ?
C14 C13 C17 O10 -7.1(7) . . . . ?
C12 C13 C17 O11 -6.7(6) . . . . ?
C14 C13 C17 O11 173.3(4) . . . . ?
C23 C18 C19 C20 -0.9(6) . . . . ?
C24 C18 C19 C20 178.8(4) . . . . ?
C23 C18 C19 C25 176.9(4) . . . . ?
C24 C18 C19 C25 -3.4(8) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C25 C19 C20 C21 -178.5(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C20 C21 O16 -175.7(4) . . . . ?
C26 O16 C21 C20 -107.3(5) . . . . ?
C26 O16 C21 C22 75.7(6) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
O16 C21 C22 C23 176.2(4) . . . . ?
C21 C22 C23 C18 -0.7(8) . . . . ?
C19 C18 C23 C22 1.5(7) . . . . ?
C24 C18 C23 C22 -178.3(4) . . . . ?
Cu3 O12 C24 O13 13.3(5) . . . . ?
Cu3 O12 C24 C18 -167.7(3) . . . . ?
C23 C18 C24 O13 174.4(4) . . . . ?
C19 C18 C24 O13 -5.3(7) . . . . ?
C23 C18 C24 O12 -4.6(6) . . . . ?
C19 C18 C24 O12 175.7(4) . . . . ?
C20 C19 C25 O15 4.0(7) . . . . ?
C18 C19 C25 O15 -173.9(5) . . . . ?
C20 C19 C25 O14 -176.0(4) . . . . ?
C18 C19 C25 O14 6.1(8) . . . . ?
C21 O16 C26 C27 10.9(7) . . . . ?
C21 O16 C26 C31 -170.0(4) . . . . ?
C31 C26 C27 C28 -1.2(7) . . . . ?
O16 C26 C27 C28 177.8(4) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C26 C27 C28 C34 -179.8(4) . . . . ?
C27 C28 C29 C30 1.6(7) . . . . ?
C34 C28 C29 C30 -178.5(4) . . . . ?
C28 C29 C30 C31 -2.3(7) . . . . ?
C28 C29 C30 C33 179.2(4) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
O16 C26 C31 C30 -178.6(4) . . . . ?
C27 C26 C31 C32 -175.2(5) . . . . ?
O16 C26 C31 C32 5.7(6) . . . . ?
C29 C30 C31 C26 1.2(7) . . . . ?
C33 C30 C31 C26 179.7(4) . . . . ?
C29 C30 C31 C32 176.7(4) . . . . ?
C33 C30 C31 C32 -4.8(7) . . . . ?
C26 C31 C32 O21 102.9(6) . . . . ?
C30 C31 C32 O21 -72.7(7) . . . . ?
C26 C31 C32 O22 -75.7(6) . . . . ?
C30 C31 C32 O22 108.8(5) . . . . ?
Cu2 O19 C33 O20 93.9(6) 2_655 . . . ?
Cu2 O19 C33 C30 -87.5(5) 2_655 . . . ?
Cu2 O20 C33 O19 1.3(6) 1_564 . . . ?
Cu2 O20 C33 C30 -177.2(3) 1_564 . . . ?
C29 C30 C33 O19 -27.5(6) . . . . ?
C31 C30 C33 O19 154.0(4) . . . . ?
C29 C30 C33 O20 151.2(4) . . . . ?
C31 C30 C33 O20 -27.3(6) . . . . ?
Cu1A O17 C34 O18 1.8(5) 2 . . . ?
Cu1A O17 C34 C28 -178.1(4) 2 . . . ?
Cu1 O18 C34 O17 -4.3(5) 2 . . . ?
Cu1 O18 C34 C28 175.7(3) 2 . . . ?
C27 C28 C34 O17 -38.2(7) . . . . ?
C29 C28 C34 O17 141.9(5) . . . . ?
C27 C28 C34 O18 141.8(4) . . . . ?
C29 C28 C34 O18 -38.0(6) . . . . ?
C39 N2 C35 C36 1.4(8) . . . . ?
Cu1 N2 C35 C36 -174.7(4) . . . . ?
Cu1A N2 C35 C36 173.7(8) . . . . ?
N2 C35 C36 C37 1.9(9) . . . . ?
C35 C36 C37 C38 -3.2(8) . . . . ?
C35 C36 C37 C37 177.4(6) . . . 2_545 ?
C36 C37 C38 C39 1.5(8) . . . . ?
C37 C37 C38 C39 -179.1(5) 2_545 . . . ?
C35 N2 C39 C38 -3.2(8) . . . . ?
Cu1 N2 C39 C38 173.0(4) . . . . ?
Cu1A N2 C39 C38 179.7(5) . . . . ?
C37 C38 C39 N2 1.8(8) . . . . ?
C44 N1 C40 C41 -2.4(9) . . . . ?
Cu1 N1 C40 C41 177.8(5) . . . . ?
Cu1A N1 C40 C41 -159.3(7) . . . . ?
N1 C40 C41 C42 0.9(10) . . . . ?
C40 C41 C42 C43 1.1(8) . . . . ?
C40 C41 C42 C42 -179.2(6) . . . 2_556 ?
C41 C42 C43 C44 -1.6(8) . . . . ?
C42 C42 C43 C44 178.7(5) 2_556 . . . ?
C40 N1 C44 C43 1.9(8) . . . . ?
Cu1 N1 C44 C43 -178.3(4) . . . . ?
Cu1A N1 C44 C43 171.5(6) . . . . ?
C42 C43 C44 N1 0.1(9) . . . . ?
C49 N5 C45 C46 2.2(7) . . . . ?
Cu2 N5 C45 C46 -172.9(3) 1_655 . . . ?
N5 C45 C46 C47 -0.6(7) . . . . ?
C45 C46 C47 C48 -0.8(6) . . . . ?
C45 C46 C47 C52 178.8(4) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C52 C47 C48 C49 -179.1(4) . . . . ?
C45 N5 C49 C48 -2.5(6) . . . . ?
Cu2 N5 C49 C48 172.7(3) 1_655 . . . ?
C47 C48 C49 N5 1.2(7) . . . . ?
C54 N6 C50 C51 0.7(6) . . . . ?
Cu2 N6 C50 C51 -176.5(3) . . . . ?
N6 C50 C51 C52 -1.0(7) . . . . ?
C50 C51 C52 C53 0.7(6) . . . . ?
C50 C51 C52 C47 -179.9(4) . . . . ?
C46 C47 C52 C51 25.9(7) . . . . ?
C48 C47 C52 C51 -154.5(4) . . . . ?
C46 C47 C52 C53 -154.7(4) . . . . ?
C48 C47 C52 C53 24.8(6) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
C47 C52 C53 C54 -179.5(4) . . . . ?
C50 N6 C54 C53 -0.1(6) . . . . ?
Cu2 N6 C54 C53 177.1(3) . . . . ?
C52 C53 C54 N6 -0.2(7) . . . . ?
C59 N3 C55 C56 2.4(7) . . . . ?
Cu3 N3 C55 C56 -171.5(3) . . . . ?
N3 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 -2.0(7) . . . . ?
C55 C56 C57 C60 178.4(4) . . . . ?
C56 C57 C58 C59 0.8(7) . . . . ?
C60 C57 C58 C59 -179.6(4) . . . . ?
C55 N3 C59 C58 -3.7(7) . . . . ?
Cu3 N3 C59 C58 170.4(4) . . . . ?
C57 C58 C59 N3 2.2(7) . . . . ?
C56 C57 C60 C62 -157.9(4) . . . . ?
C58 C57 C60 C62 22.5(6) . . . . ?
C56 C57 C60 C61 21.1(7) . . . . ?
C58 C57 C60 C61 -158.5(4) . . . . ?
C62 C60 C61 C63 -0.8(7) . . . . ?
C57 C60 C61 C63 -179.8(4) . . . . ?
C61 C60 C62 C64 1.1(7) . . . . ?
C57 C60 C62 C64 -179.9(4) . . . . ?
C64 N4 C63 C61 1.4(7) . . . . ?
Cu3 N4 C63 C61 -176.4(4) 1_455 . . . ?
C60 C61 C63 N4 -0.4(8) . . . . ?
C63 N4 C64 C62 -1.1(7) . . . . ?
Cu3 N4 C64 C62 176.7(4) 1_455 . . . ?
C60 C62 C64 N4 -0.1(7) . . . . ?
