#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/19/7021942.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_7021942
loop_
_publ_author_name
'Malik, Mohammad Azad'
'O'Brien, Paul'
'Tuna, Floriana'
'Pritchard, Robin'
'Buchweishaija, Joseph'
'Kimambo, Elianaso'
'Mubofu, Egid B.'
_publ_section_title
;
 The synthesis, spectroscopy and X-ray single crystal structure of
 catena-[(μ-anacardato)-copper(ii)bipyridine][Cu2{(μ-O2CC6H3(o-OH)(o-C15H31)}4(NC5H5)2].
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14438
_journal_page_last               14444
_journal_paper_doi               10.1039/c3dt51634b
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C98 H150 Cu2 N2 O12'
_chemical_formula_sum            'C98 H150 Cu2 N2 O12'
_chemical_formula_weight         1675.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-12-02T10:06:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.023(2)
_cell_angle_beta                 92.903(2)
_cell_angle_gamma                104.049(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8423(5)
_cell_length_b                   11.7031(7)
_cell_length_c                   19.1273(13)
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2342.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.210545E-1
_diffrn_orient_matrix_UB_12      0.377565E-1
_diffrn_orient_matrix_UB_13      -0.428515E-1
_diffrn_orient_matrix_UB_21      -0.63477E-1
_diffrn_orient_matrix_UB_22      0.326922E-1
_diffrn_orient_matrix_UB_23      0.258347E-1
_diffrn_orient_matrix_UB_31      0.679053E-1
_diffrn_orient_matrix_UB_32      0.729434E-1
_diffrn_orient_matrix_UB_33      0.160212E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.1421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11603
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.577
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7365
_refine_ls_number_restraints     316
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.19
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+5.2906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2704
_reflns_number_gt                3727
_reflns_number_total             7365
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51634b.txt
_cod_data_source_block           robin
_cod_database_code               7021942
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
C1 C 0.2233(7) 0.1041(7) 0.4693(4) 0.062(2) Uani 1 1 d U . .
C2 C 0.3537(6) 0.1686(5) 0.4494(4) 0.0534(18) Uani 1 1 d U . .
C3 C 0.3874(6) 0.2925(6) 0.4583(5) 0.064(2) Uani 1 1 d U . .
C4 C 0.5066(6) 0.3576(6) 0.4417(5) 0.068(2) Uani 1 1 d U . .
H4 H 0.529 0.4414 0.4493 0.082 Uiso 1 1 calc R . .
C5 C 0.5900(7) 0.2996(6) 0.4144(5) 0.068(2) Uani 1 1 d U . .
H5 H 0.6705 0.3436 0.402 0.082 Uiso 1 1 calc R . .
C6 C 0.5590(6) 0.1754(6) 0.4043(5) 0.066(2) Uani 1 1 d U . .
H6 H 0.6184 0.1367 0.3847 0.079 Uiso 1 1 calc R . .
C7 C 0.4429(6) 0.1087(6) 0.4225(4) 0.061(2) Uani 1 1 d U . .
C8 C 0.4139(6) -0.0264(6) 0.4106(4) 0.062(2) Uani 1 1 d U . .
H8A H 0.394 -0.0602 0.4559 0.074 Uiso 1 1 calc R . .
H8B H 0.3369 -0.0544 0.378 0.074 Uiso 1 1 calc R . .
C9 C 0.5218(7) -0.0743(6) 0.3807(4) 0.065(2) Uani 1 1 d U . .
H9A H 0.542 -0.0426 0.3348 0.078 Uiso 1 1 calc R . .
H9B H 0.5993 -0.0486 0.4131 0.078 Uiso 1 1 calc R . .
C10 C 0.4807(7) -0.2089(6) 0.3714(5) 0.069(2) Uani 1 1 d U . .
H10A H 0.3975 -0.2333 0.3438 0.083 Uiso 1 1 calc R . .
H10B H 0.4687 -0.2395 0.4182 0.083 Uiso 1 1 calc R . .
C11 C 0.5768(7) -0.2657(7) 0.3342(5) 0.079(3) Uani 1 1 d U . .
H11A H 0.5922 -0.2331 0.2882 0.095 Uiso 1 1 calc R . .
H11B H 0.6589 -0.2457 0.3629 0.095 Uiso 1 1 calc R . .
C12 C 0.5288(9) -0.3967(8) 0.3234(6) 0.099(3) Uani 1 1 d U . .
H12A H 0.4458 -0.4157 0.2955 0.119 Uiso 1 1 calc R . .
H12B H 0.5138 -0.4283 0.3697 0.119 Uiso 1 1 calc R . .
C13 C 0.6187(11) -0.4591(9) 0.2860(6) 0.109(3) Uani 1 1 d U . .
H13A H 0.7062 -0.4272 0.3079 0.131 Uiso 1 1 calc R . .
H13B H 0.5932 -0.5443 0.2933 0.131 Uiso 1 1 calc R . .
C14 C 0.6203(9) -0.4461(9) 0.2098(7) 0.108(4) Uani 1 1 d U . .
H14A H 0.661 -0.3627 0.2029 0.13 Uiso 1 1 calc R . .
H14B H 0.5312 -0.4633 0.1897 0.13 Uiso 1 1 calc R . .
C15 C 0.6901(11) -0.5255(10) 0.1681(8) 0.130(4) Uani 1 1 d U A .
H15A H 0.7769 -0.5137 0.1908 0.156 Uiso 1 1 calc R . .
H15B H 0.6447 -0.6091 0.1714 0.156 Uiso 1 1 calc R . .
C16 C 0.7016(15) -0.5045(12) 0.0913(9) 0.171(6) Uani 1 1 d DU . .
H16A H 0.7653 -0.4285 0.089 0.205 Uiso 0.69(2) 1 calc PR A 1
H16B H 0.6187 -0.4935 0.0728 0.205 Uiso 0.69(2) 1 calc PR A 1
H16C H 0.7457 -0.4225 0.0832 0.205 Uiso 0.31(2) 1 d PR A 2
H16D H 0.6189 -0.5293 0.0632 0.205 Uiso 0.31(2) 1 d PR A 2
C17 C 0.7385(15) -0.5968(15) 0.0399(10) 0.123(7) Uiso 0.69(2) 1 d PD A 1
H17A H 0.675 -0.6736 0.0391 0.147 Uiso 0.69(2) 1 calc PR A 1
H17B H 0.7396 -0.5704 -0.0082 0.147 Uiso 0.69(2) 1 calc PR A 1
C18 C 0.8685(14) -0.6109(14) 0.0632(10) 0.108(6) Uiso 0.69(2) 1 d PD A 1
H18A H 0.8664 -0.6417 0.1101 0.13 Uiso 0.69(2) 1 calc PR A 1
H18B H 0.9314 -0.5332 0.0666 0.13 Uiso 0.69(2) 1 calc PR A 1
C19 C 0.9094(13) -0.7010(11) 0.0072(8) 0.138(5) Uani 1 1 d DU . .
H19A H 0.8417 -0.7755 -0.0001 0.166 Uiso 0.69(2) 1 calc PR A 1
H19B H 0.9205 -0.666 -0.0384 0.166 Uiso 0.69(2) 1 calc PR A 1
H19C H 0.8455 -0.776 0.0116 0.166 Uiso 0.31(2) 1 d PR A 2
H19D H 0.9195 -0.698 -0.0438 0.166 Uiso 0.31(2) 1 d PR A 2
C17B C 0.785(5) -0.601(4) 0.091(3) 0.18(2) Uiso 0.31(2) 1 d PD A 2
H17C H 0.8535 -0.58 0.1291 0.221 Uiso 0.31(2) 1 calc PR A 2
H17D H 0.731 -0.6804 0.0965 0.221 Uiso 0.31(2) 1 calc PR A 2
C18B C 0.841(5) -0.598(4) 0.020(3) 0.18(2) Uiso 0.31(2) 1 d PD A 2
H18C H 0.9031 -0.5214 0.0181 0.211 Uiso 0.31(2) 1 calc PR A 2
H18D H 0.7723 -0.6057 -0.0169 0.211 Uiso 0.31(2) 1 calc PR A 2
C20 C 1.0308(12) -0.7261(11) 0.0334(7) 0.125(4) Uani 1 1 d U A .
H20A H 1.0202 -0.7523 0.0813 0.15 Uiso 1 1 calc R . .
H20B H 1.0981 -0.6512 0.0373 0.15 Uiso 1 1 calc R . .
C21 C 1.0759(15) -0.8163(12) -0.0099(7) 0.143(5) Uani 1 1 d U . .
H21A H 1.0944 -0.7879 -0.0567 0.172 Uiso 1 1 calc R A .
H21B H 1.0075 -0.8903 -0.0168 0.172 Uiso 1 1 calc R . .
C22 C 1.1931(16) -0.8419(17) 0.0234(8) 0.205(8) Uani 1 1 d U A .
H22A H 1.2206 -0.9004 -0.0072 0.308 Uiso 1 1 calc R . .
H22B H 1.1744 -0.8731 0.0689 0.308 Uiso 1 1 calc R . .
H22C H 1.2612 -0.7689 0.0303 0.308 Uiso 1 1 calc R . .
C23 C 0.0816(6) -0.0256(7) 0.6245(5) 0.060(2) Uani 1 1 d U . .
C24 C 0.1182(7) -0.0494(6) 0.6972(5) 0.065(2) Uani 1 1 d U . .
C25 C 0.1467(7) -0.1608(7) 0.7062(5) 0.072(2) Uani 1 1 d U . .
C26 C 0.1799(9) -0.1900(9) 0.7738(6) 0.093(3) Uani 1 1 d U . .
H26 H 0.1987 -0.2641 0.7794 0.111 Uiso 1 1 calc R . .
C27 C 0.1852(11) -0.1126(10) 0.8308(6) 0.114(4) Uani 1 1 d U . .
H27 H 0.2075 -0.1329 0.8761 0.137 Uiso 1 1 calc R . .
C28 C 0.1580(10) -0.0039(9) 0.8231(6) 0.109(3) Uani 1 1 d U . .
H28 H 0.1616 0.049 0.8636 0.131 Uiso 1 1 calc R . .
C29 C 0.1249(8) 0.0302(7) 0.7560(6) 0.082(3) Uani 1 1 d U . .
C30 C 0.0944(10) 0.1484(7) 0.7539(5) 0.096(3) Uani 1 1 d U C .
H30A H 0.144 0.2025 0.7931 0.116 Uiso 1 1 calc R . .
H30B H 0.1215 0.1818 0.7094 0.116 Uiso 1 1 calc R . .
C31 C -0.0434(12) 0.1428(9) 0.7592(7) 0.139(5) Uani 1 1 d U . .
H31A H -0.0807 0.0893 0.7947 0.167 Uiso 0.5 1 calc PR B 1
H31B H -0.0926 0.1171 0.7134 0.167 Uiso 0.5 1 calc PR B 1
H31C H -0.0602 0.1217 0.8077 0.167 Uiso 0.5 1 d PR B 2
H31D H -0.0878 0.0719 0.7282 0.167 Uiso 0.5 1 d PR B 2
C32 C -0.0373(12) 0.2764(12) 0.7832(8) 0.054(3) Uiso 0.5 1 d PD C 1
H32A H 0.0181 0.3029 0.8269 0.065 Uiso 0.5 1 calc PR C 1
H32B H -0.0037 0.3283 0.7462 0.065 Uiso 0.5 1 calc PR C 1
C33 C -0.1757(13) 0.2791(14) 0.7953(9) 0.063(4) Uiso 0.5 1 d PD C 1
H33A H -0.2297 0.2476 0.7516 0.076 Uiso 0.5 1 calc PR C 1
H33B H -0.2067 0.2264 0.8324 0.076 Uiso 0.5 1 calc PR C 1
C34 C -0.1911(10) 0.4027(8) 0.8170(5) 0.097(3) Uani 1 1 d U . .
H34A H -0.2798 0.3955 0.8298 0.117 Uiso 0.5 1 calc PR C 1
H34B H -0.1343 0.4345 0.8597 0.117 Uiso 0.5 1 calc PR C 1
H34C H -0.2807 0.3561 0.8093 0.117 Uiso 0.5 1 d PR C 2
H34D H -0.179 0.444 0.8647 0.117 Uiso 0.5 1 d PR C 2
C32B C -0.130(2) 0.2418(17) 0.7435(11) 0.099(6) Uiso 0.5 1 d PD C 2
H32C H -0.1021 0.2859 0.7024 0.119 Uiso 0.5 1 calc PR C 2
H32D H -0.2223 0.2043 0.7372 0.119 Uiso 0.5 1 calc PR C 2
C33B C -0.095(2) 0.317(2) 0.8109(12) 0.117(7) Uiso 0.5 1 d PD C 2
H33C H -0.0056 0.3654 0.8116 0.14 Uiso 0.5 1 calc PR C 2
H33D H -0.1016 0.2676 0.851 0.14 Uiso 0.5 1 calc PR C 2
C35 C -0.1627(10) 0.4911(8) 0.7627(5) 0.095(3) Uani 1 1 d U C .
H35A H -0.2013 0.4521 0.7164 0.114 Uiso 1 1 calc R . .
H35B H -0.0693 0.5157 0.7593 0.114 Uiso 1 1 calc R . .
C36 C -0.2123(9) 0.6015(8) 0.7786(5) 0.089(3) Uani 1 1 d U . .
H36A H -0.3045 0.5759 0.7854 0.107 Uiso 1 1 calc R C .
H36B H -0.1693 0.6427 0.8235 0.107 Uiso 1 1 calc R . .
C37 C -0.1936(9) 0.6889(8) 0.7233(5) 0.088(3) Uani 1 1 d U C .
H37A H -0.1029 0.7083 0.7126 0.105 Uiso 1 1 calc R . .
H37B H -0.2447 0.6508 0.6797 0.105 Uiso 1 1 calc R . .
C38 C -0.2298(12) 0.8007(9) 0.7433(6) 0.120(4) Uani 1 1 d U . .
H38A H -0.164 0.8452 0.7796 0.144 Uiso 1 1 calc R C .
H38B H -0.2201 0.8467 0.7016 0.144 Uiso 1 1 calc R . .
C39 C -0.3438(12) 0.8052(11) 0.7676(8) 0.153(6) Uani 1 1 d U C .
H39A H -0.3403 0.782 0.8163 0.183 Uiso 0.5 1 calc PR D 1
H39B H -0.4069 0.7398 0.7403 0.183 Uiso 0.5 1 calc PR D 1
H39C H -0.3616 0.7502 0.8049 0.183 Uiso 0.5 1 d PR D 2
H39D H -0.4102 0.7752 0.7287 0.183 Uiso 0.5 1 d PR D 2
C40 C -0.412(3) 0.964(2) 0.8440(12) 0.124(8) Uiso 0.5 1 d PD C 1
H40A H -0.325 0.9951 0.8668 0.149 Uiso 0.5 1 calc PR C 1
H40B H -0.4602 0.904 0.873 0.149 Uiso 0.5 1 calc PR C 1
C41 C -0.405(3) 0.908(2) 0.7709(12) 0.112(8) Uiso 0.5 1 d PD C 1
H41A H -0.4923 0.8808 0.7484 0.134 Uiso 0.5 1 calc PR C 1
H41B H -0.3564 0.9695 0.7428 0.134 Uiso 0.5 1 calc PR C 1
C42 C -0.4829(17) 1.0715(14) 0.8381(11) 0.175(7) Uani 1 1 d U . .
H42A H -0.435 1.1369 0.8125 0.21 Uiso 0.5 1 calc PR C 1
H42B H -0.5722 1.0444 0.818 0.21 Uiso 0.5 1 calc PR C 1
H42C H -0.4101 1.1246 0.8182 0.21 Uiso 0.5 1 d PR C 2
H42D H -0.5612 1.0915 0.8193 0.21 Uiso 0.5 1 d PR C 2
C40B C -0.494(2) 0.923(3) 0.8046(18) 0.142(9) Uiso 0.5 1 d PD C 2
H40C H -0.5303 0.8659 0.8382 0.171 Uiso 0.5 1 calc PR C 2
H40D H -0.5445 0.9032 0.7589 0.171 Uiso 0.5 1 calc PR C 2
C41B C -0.3562(17) 0.9290(17) 0.7966(13) 0.079(6) Uiso 0.5 1 d PD C 2
H41C H -0.3073 0.9523 0.8427 0.095 Uiso 0.5 1 calc PR C 2
H41D H -0.3215 0.9887 0.7638 0.095 Uiso 0.5 1 calc PR C 2
C43 C -0.473(2) 1.098(2) 0.9119(14) 0.250(12) Uani 1 1 d U C .
H43A H -0.3843 1.1106 0.932 0.3 Uiso 1 1 calc R . .
H43B H -0.5302 1.0364 0.9359 0.3 Uiso 1 1 calc R . .
C44 C -0.5208(17) 1.2256(17) 0.9156(11) 0.220(9) Uani 1 1 d U . .
H44A H -0.516 1.2578 0.9647 0.331 Uiso 1 1 calc R C .
H44B H -0.6089 1.21 0.8956 0.331 Uiso 1 1 calc R . .
H44C H -0.4654 1.283 0.8887 0.331 Uiso 1 1 calc R . .
C45 C 0.0505(6) 0.3567(6) 0.5891(4) 0.061(2) Uani 1 1 d U . .
H45 H 0.1267 0.3347 0.6021 0.073 Uiso 1 1 calc R . .
C46 C 0.0436(7) 0.4728(6) 0.6053(4) 0.062(2) Uani 1 1 d U . .
H46 H 0.1143 0.5302 0.6279 0.074 Uiso 1 1 calc R . .
C47 C -0.0692(7) 0.5014(6) 0.5875(4) 0.062(2) Uani 1 1 d U . .
H47 H -0.0775 0.5796 0.5981 0.074 Uiso 1 1 calc R . .
C48 C -0.1710(7) 0.4157(6) 0.5540(4) 0.064(2) Uani 1 1 d U . .
H48 H -0.2498 0.4339 0.5422 0.077 Uiso 1 1 calc R . .
C49 C -0.1545(6) 0.3019(6) 0.5379(4) 0.0591(19) Uani 1 1 d U . .
H49 H -0.2223 0.2432 0.5139 0.071 Uiso 1 1 calc R . .
N1 N -0.0471(5) 0.2749(5) 0.5555(3) 0.0569(16) Uani 1 1 d U . .
O1 O 0.1534(5) 0.1641(4) 0.4966(4) 0.091(2) Uani 1 1 d U . .
O2 O 0.1882(4) -0.0072(4) 0.4575(3) 0.0653(14) Uani 1 1 d U . .
O3 O 0.3094(4) 0.3587(4) 0.4844(3) 0.0732(16) Uani 1 1 d U . .
H3O H 0.2452 0.314 0.4995 0.11 Uiso 1 1 calc R . .
O4 O 0.0476(4) 0.0682(4) 0.6146(3) 0.0738(16) Uani 1 1 d U . .
O5 O 0.1444(5) -0.2448(4) 0.6533(3) 0.0678(15) Uani 1 1 d U . .
H5O H 0.1124 -0.2262 0.6162 0.102 Uiso 1 1 calc R . .
O6 O -0.0828(5) 0.1035(4) 0.4263(3) 0.0757(16) Uani 1 1 d U . .
Cu1 Cu -0.02055(8) 0.10070(7) 0.52388(6) 0.0622(4) Uani 1 1 d 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 0 '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 0.006 '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
O1 C1 O2 122.6(6) . .
O1 C1 C2 118.2(6) . .
O2 C1 C2 119.2(6) . .
C3 C2 C7 119.0(6) . .
C3 C2 C1 118.4(6) . .
C7 C2 C1 122.7(6) . .
O3 C3 C4 114.9(6) . .
O3 C3 C2 123.8(6) . .
C4 C3 C2 121.4(7) . .
C5 C4 C3 119.2(7) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.0(6) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 120.9(7) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C2 118.6(6) . .
C6 C7 C8 118.8(6) . .
C2 C7 C8 122.6(6) . .
C9 C8 C7 114.9(6) . .
C9 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
C9 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.5 . .
C10 C9 C8 109.5(6) . .
C10 C9 H9A 109.8 . .
C8 C9 H9A 109.8 . .
C10 C9 H9B 109.8 . .
C8 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 113.7(6) . .
C9 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 111.3(7) . .
C12 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108 . .
C11 C12 C13 114.2(8) . .
C11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C14 C13 C12 114.0(9) . .
C14 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 115.5(10) . .
C13 C14 H14A 108.4 . .
C15 C14 H14A 108.4 . .
C13 C14 H14B 108.4 . .
C15 C14 H14B 108.4 . .
H14A C14 H14B 107.5 . .
C16 C15 C14 115.4(12) . .
C16 C15 H15A 108.4 . .
C14 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
C14 C15 H15B 108.4 . .
H15A C15 H15B 107.5 . .
C15 C16 C17 120.3(14) . .
C15 C16 C17B 85(2) . .
C17 C16 C17B 40(2) . .
C15 C16 H16A 107.3 . .
C17 C16 H16A 107.3 . .
C17B C16 H16A 104 . .
C15 C16 H16B 107.3 . .
C17 C16 H16B 107.3 . .
C17B C16 H16B 141.3 . .
H16A C16 H16B 106.9 . .
C15 C16 H16C 113.7 . .
C17 C16 H16C 112.3 . .
C17B C16 H16C 117.4 . .
H16A C16 H16C 15.1 . .
H16B C16 H16C 91.7 . .
C15 C16 H16D 112.9 . .
C17 C16 H16D 83.2 . .
C17B C16 H16D 115.3 . .
H16A C16 H16D 125 . .
H16B C16 H16D 26 . .
H16C C16 H16D 110.5 . .
C18 C17 C16 109.3(14) . .
C18 C17 H17A 109.8 . .
C16 C17 H17A 109.8 . .
C18 C17 H17B 109.8 . .
C16 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
C17 C18 C19 108.9(13) . .
C17 C18 H18A 109.9 . .
C19 C18 H18A 109.9 . .
C17 C18 H18B 109.9 . .
C19 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C20 C19 C18B 136(3) . .
C20 C19 C18 109.6(12) . .
C18B C19 C18 33(2) . .
C20 C19 H19A 109.8 . .
C18B C19 H19A 106.8 . .
C18 C19 H19A 109.8 . .
C20 C19 H19B 109.8 . .
C18B C19 H19B 80.7 . .
C18 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
C20 C19 H19C 103.2 . .
C18B C19 H19C 107.1 . .
C18 C19 H19C 102.6 . .
H19A C19 H19C 13.1 . .
H19B C19 H19C 121.3 . .
C20 C19 H19D 102.4 . .
C18B C19 H19D 100 . .
C18 C19 H19D 131 . .
H19A C19 H19D 92.4 . .
H19B C19 H19D 22.1 . .
H19C C19 H19D 105.1 . .
C18B C17B C16 106(2) . .
C18B C17B H17C 110.6 . .
C16 C17B H17C 110.6 . .
C18B C17B H17D 110.6 . .
C16 C17B H17D 110.6 . .
H17C C17B H17D 108.8 . .
C17B C18B C19 112(3) . .
C17B C18B H18C 109.3 . .
C19 C18B H18C 109.3 . .
C17B C18B H18D 109.3 . .
C19 C18B H18D 109.3 . .
H18C C18B H18D 107.9 . .
C19 C20 C21 116.2(12) . .
C19 C20 H20A 108.2 . .
C21 C20 H20A 108.2 . .
C19 C20 H20B 108.2 . .
C21 C20 H20B 108.2 . .
H20A C20 H20B 107.4 . .
C20 C21 C22 112.1(13) . .
C20 C21 H21A 109.2 . .
C22 C21 H21A 109.2 . .
C20 C21 H21B 109.2 . .
C22 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O4 C23 O6 122.0(8) . 2_556
O4 C23 C24 119.5(7) . .
O6 C23 C24 118.5(7) 2_556 .
C29 C24 C25 119.1(9) . .
C29 C24 C23 123.6(8) . .
C25 C24 C23 117.3(8) . .
O5 C25 C26 115.2(8) . .
O5 C25 C24 124.5(9) . .
C26 C25 C24 120.3(9) . .
C27 C26 C25 120.3(10) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.3(11) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C29 121.6(10) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C24 C29 C28 118.4(9) . .
C24 C29 C30 124.3(9) . .
C28 C29 C30 117.2(9) . .
C31 C30 C29 113.3(7) . .
C31 C30 H30A 108.9 . .
C29 C30 H30A 108.9 . .
C31 C30 H30B 108.9 . .
C29 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
C30 C31 C32 100.7(9) . .
C30 C31 C32B 131.6(11) . .
C32 C31 C32B 42.7(8) . .
C30 C31 H31A 111.6 . .
C32 C31 H31A 111.6 . .
C32B C31 H31A 111.8 . .
C30 C31 H31B 111.6 . .
C32 C31 H31B 111.6 . .
C32B C31 H31B 72.2 . .
H31A C31 H31B 109.4 . .
C30 C31 H31C 104.4 . .
C32 C31 H31C 89.7 . .
C32B C31 H31C 105.2 . .
H31A C31 H31C 25.8 . .
H31B C31 H31C 132.7 . .
C30 C31 H31D 104.3 . .
C32 C31 H31D 146 . .
C32B C31 H31D 103.5 . .
H31A C31 H31D 79.9 . .
H31B C31 H31D 37 . .
H31C C31 H31D 105.6 . .
C33 C32 C31 105.0(11) . .
C33 C32 H32A 110.7 . .
C31 C32 H32A 110.7 . .
C33 C32 H32B 110.7 . .
C31 C32 H32B 110.7 . .
H32A C32 H32B 108.8 . .
C34 C33 C32 113.3(12) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 116.0(9) . .
C35 C34 C33B 108.8(11) . .
C33 C34 C33B 33.5(9) . .
C35 C34 H34A 108.3 . .
C33 C34 H34A 108.3 . .
C33B C34 H34A 136.8 . .
C35 C34 H34B 108.3 . .
C33 C34 H34B 108.3 . .
C33B C34 H34B 80.9 . .
H34A C34 H34B 107.4 . .
C35 C34 H34C 109.7 . .
C33 C34 H34C 77.8 . .
C33B C34 H34C 110.7 . .
H34A C34 H34C 34.2 . .
H34B C34 H34C 133.3 . .
C35 C34 H34D 110.2 . .
C33 C34 H34D 127.9 . .
C33B C34 H34D 109.1 . .
H34A C34 H34D 77.5 . .
H34B C34 H34D 31.3 . .
H34C C34 H34D 108.3 . .
C33B C32B C31 98.2(15) . .
C33B C32B H32C 112.1 . .
C31 C32B H32C 112.1 . .
C33B C32B H32D 112.1 . .
C31 C32B H32D 112.1 . .
H32C C32B H32D 109.8 . .
C32B C33B C34 107.8(17) . .
C32B C33B H33C 110.1 . .
C34 C33B H33C 110.1 . .
C32B C33B H33D 110.1 . .
C34 C33B H33D 110.1 . .
H33C C33B H33D 108.5 . .
C34 C35 C36 113.8(7) . .
C34 C35 H35A 108.8 . .
C36 C35 H35A 108.8 . .
C34 C35 H35B 108.8 . .
C36 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C37 C36 C35 115.7(8) . .
C37 C36 H36A 108.4 . .
C35 C36 H36A 108.4 . .
C37 C36 H36B 108.4 . .
C35 C36 H36B 108.4 . .
H36A C36 H36B 107.4 . .
C38 C37 C36 114.5(8) . .
C38 C37 H37A 108.6 . .
C36 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
C36 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C39 C38 C37 123.8(10) . .
C39 C38 H38A 106.4 . .
C37 C38 H38A 106.4 . .
C39 C38 H38B 106.4 . .
C37 C38 H38B 106.4 . .
H38A C38 H38B 106.5 . .
C38 C39 C41 128.2(14) . .
C38 C39 C41B 116.1(12) . .
C41 C39 C41B 25.9(11) . .
C38 C39 H39A 105.3 . .
C41 C39 H39A 105.3 . .
C41B C39 H39A 89.3 . .
C38 C39 H39B 105.3 . .
C41 C39 H39B 105.3 . .
C41B C39 H39B 130.2 . .
H39A C39 H39B 106 . .
C38 C39 H39C 108 . .
C41 C39 H39C 117.2 . .
C41B C39 H39C 108.9 . .
H39A C39 H39C 24.8 . .
H39B C39 H39C 81.6 . .
C38 C39 H39D 108.1 . .
C41 C39 H39D 82.2 . .
C41B C39 H39D 108.1 . .
H39A C39 H39D 129.6 . .
H39B C39 H39D 28.7 . .
H39C C39 H39D 107.3 . .
C41 C40 C42 109.0(19) . .
C41 C40 H40A 109.9 . .
C42 C40 H40A 109.9 . .
C41 C40 H40B 109.9 . .
C42 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
C39 C41 C40 115(2) . .
C39 C41 H41A 108.4 . .
C40 C41 H41A 108.4 . .
C39 C41 H41B 108.4 . .
C40 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
C43 C42 C40 92.7(18) . .
C43 C42 C40B 118.6(19) . .
C40 C42 C40B 38.0(11) . .
C43 C42 H42A 113.2 . .
C40 C42 H42A 113.2 . .
C40B C42 H42A 118.7 . .
C43 C42 H42B 113.2 . .
C40 C42 H42B 113.2 . .
C40B C42 H42B 77 . .
H42A C42 H42B 110.5 . .
C43 C42 H42C 108.3 . .
C40 C42 H42C 94.3 . .
C40B C42 H42C 108.9 . .
H42A C42 H42C 20.4 . .
H42B C42 H42C 128.1 . .
C43 C42 H42D 107.4 . .
C40 C42 H42D 143.8 . .
C40B C42 H42D 106.1 . .
H42A C42 H42D 86.7 . .
H42B C42 H42D 31.3 . .
H42C C42 H42D 106.9 . .
C41B C40B C42 100.2(18) . .
C41B C40B H40C 111.7 . .
C42 C40B H40C 111.7 . .
C41B C40B H40D 111.7 . .
C42 C40B H40D 111.7 . .
H40C C40B H40D 109.5 . .
C40B C41B C39 108.6(17) . .
C40B C41B H41C 110 . .
C39 C41B H41C 110 . .
C40B C41B H41D 110 . .
C39 C41B H41D 110 . .
H41C C41B H41D 108.3 . .
C42 C43 C44 99.6(16) . .
C42 C43 H43A 111.8 . .
C44 C43 H43A 111.8 . .
C42 C43 H43B 111.8 . .
C44 C43 H43B 111.8 . .
H43A C43 H43B 109.6 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N1 C45 C46 122.1(7) . .
N1 C45 H45 119 . .
C46 C45 H45 119 . .
C47 C46 C45 117.7(6) . .
C47 C46 H46 121.1 . .
C45 C46 H46 121.1 . .
C46 C47 C48 119.9(6) . .
C46 C47 H47 120 . .
C48 C47 H47 120 . .
C47 C48 C49 118.5(7) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
N1 C49 C48 121.3(7) . .
N1 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
C49 N1 C45 120.4(6) . .
C49 N1 Cu1 120.3(5) . .
C45 N1 Cu1 119.1(4) . .
C1 O1 Cu1 125.5(5) . .
C1 O2 Cu1 123.6(5) . 2_556
C3 O3 H3O 109.5 . .
C23 O4 Cu1 123.2(5) . .
C25 O5 H5O 109.5 . .
C23 O6 Cu1 125.9(5) 2_556 .
O2 Cu1 O4 89.9(2) 2_556 .
O2 Cu1 O6 89.1(2) 2_556 .
O4 Cu1 O6 168.7(2) . .
O2 Cu1 O1 168.2(2) 2_556 .
O4 Cu1 O1 90.1(3) . .
O6 Cu1 O1 88.6(3) . .
O2 Cu1 N1 98.32(19) 2_556 .
O4 Cu1 N1 97.6(2) . .
O6 Cu1 N1 93.7(2) . .
O1 Cu1 N1 93.3(2) . .
O2 Cu1 Cu1 85.28(14) 2_556 2_556
O4 Cu1 Cu1 85.93(15) . 2_556
O6 Cu1 Cu1 82.79(16) . 2_556
O1 Cu1 Cu1 82.99(15) . 2_556
N1 Cu1 Cu1 174.95(17) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.261(8) .
C1 O2 1.265(8) .
C1 C2 1.513(9) .
C2 C3 1.402(9) .
C2 C7 1.421(9) .
C3 O3 1.368(8) .
C3 C4 1.396(9) .
C4 C5 1.359(9) .
C4 H4 0.95 .
C5 C6 1.408(9) .
C5 H5 0.95 .
C6 C7 1.386(8) .
C6 H6 0.95 .
C7 C8 1.534(9) .
C8 C9 1.533(9) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 C10 1.525(9) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.542(10) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 C12 1.490(11) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 C13 1.529(12) .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.477(14) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.539(13) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 C16 1.514(19) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 C17 1.547(16) .
C16 C17B 1.61(2) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C16 H16C 0.99 .
C16 H16D 0.99 .
C17 C18 1.508(16) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C19 1.603(15) .
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 C20 1.487(15) .
C19 C18B 1.57(2) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C19 H19C 0.99 .
C19 H19D 0.99 .
C17B C18B 1.50(2) .
C17B H17C 0.99 .
C17B H17D 0.99 .
C18B H18C 0.99 .
C18B H18D 0.99 .
C20 C21 1.488(14) .
C20 H20A 0.99 .
C20 H20B 0.99 .
C21 C22 1.496(16) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 O4 1.263(8) .
C23 O6 1.288(9) 2_556
C23 C24 1.491(11) .
C24 C29 1.397(12) .
C24 C25 1.431(11) .
C25 O5 1.356(10) .
C25 C26 1.410(13) .
C26 C27 1.356(14) .
C26 H26 0.95 .
C27 C28 1.390(14) .
C27 H27 0.95 .
C28 C29 1.425(14) .
C28 H28 0.95 .
C29 C30 1.500(11) .
C30 C31 1.489(13) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 C32 1.584(17) .
C31 C32B 1.69(2) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C31 H31C 0.99 .
C31 H31D 0.99 .
C32 C33 1.538(14) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 C34 1.527(17) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 C35 1.508(12) .
C34 C33B 1.61(2) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C34 H34C 0.99 .
C34 H34D 0.99 .
C32B C33B 1.489(18) .
C32B H32C 0.99 .
C32B H32D 0.99 .
C33B H33C 0.99 .
C33B H33D 0.99 .
C35 C36 1.533(11) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 C37 1.510(12) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 C38 1.485(12) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 C39 1.353(13) .
C38 H38A 0.99 .
C38 H38B 0.99 .
C39 C41 1.51(2) .
C39 C41B 1.55(2) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C39 H39C 0.99 .
C39 H39D 0.99 .
C40 C41 1.517(19) .
C40 C42 1.63(3) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.42(3) .
C42 C40B 1.78(3) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C42 H42C 0.99 .
C42 H42D 0.99 .
C40B C41B 1.492(18) .
C40B H40C 0.99 .
C40B H40D 0.99 .
C41B H41C 0.99 .
C41B H41D 0.99 .
C43 C44 1.69(2) .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
C45 N1 1.342(8) .
C45 C46 1.393(9) .
C45 H45 0.95 .
C46 C47 1.378(9) .
C46 H46 0.95 .
C47 C48 1.391(10) .
C47 H47 0.95 .
C48 C49 1.401(9) .
C48 H48 0.95 .
C49 N1 1.312(8) .
C49 H49 0.95 .
N1 Cu1 2.176(6) .
O1 Cu1 1.963(5) .
O2 Cu1 1.945(4) 2_556
O3 H3O 0.84 .
O4 Cu1 1.949(6) .
O5 H5O 0.84 .
O6 C23 1.288(9) 2_556
O6 Cu1 1.957(6) .
Cu1 O2 1.945(4) 2_556
Cu1 Cu1 2.6149(17) 2_556
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_4
O1 C1 C2 C3 -3.9(12) . .
O2 C1 C2 C3 175.6(7) . .
O1 C1 C2 C7 175.9(7) . .
O2 C1 C2 C7 -4.6(12) . .
C7 C2 C3 O3 -179.4(8) . .
C1 C2 C3 O3 0.5(12) . .
C7 C2 C3 C4 -0.4(12) . .
C1 C2 C3 C4 179.4(8) . .
O3 C3 C4 C5 -179.0(7) . .
C2 C3 C4 C5 1.9(13) . .
C3 C4 C5 C6 -1.4(13) . .
C4 C5 C6 C7 -0.7(13) . .
C5 C6 C7 C2 2.1(12) . .
C5 C6 C7 C8 -179.8(8) . .
C3 C2 C7 C6 -1.6(12) . .
C1 C2 C7 C6 178.6(7) . .
C3 C2 C7 C8 -179.6(8) . .
C1 C2 C7 C8 0.6(12) . .
C6 C7 C8 C9 1.6(11) . .
C2 C7 C8 C9 179.6(7) . .
C7 C8 C9 C10 -179.9(7) . .
C8 C9 C10 C11 173.9(7) . .
C9 C10 C11 C12 -177.2(8) . .
C10 C11 C12 C13 179.4(9) . .
C11 C12 C13 C14 -75.0(12) . .
C12 C13 C14 C15 -169.3(9) . .
C13 C14 C15 C16 -174.9(11) . .
C14 C15 C16 C17 -164.8(12) . .
C14 C15 C16 C17B 176(2) . .
C15 C16 C17 C18 -61(2) . .
C17B C16 C17 C18 -30(3) . .
C16 C17 C18 C19 -176.8(13) . .
C17 C18 C19 C20 -173.8(14) . .
C17 C18 C19 C18B 37(4) . .
C15 C16 C17B C18B -171(5) . .
C17 C16 C17B C18B 36(3) . .
C16 C17B C18B C19 -172(3) . .
C20 C19 C18B C17B -74(6) . .
C18 C19 C18B C17B -30(3) . .
C18B C19 C20 C21 -161(3) . .
C18 C19 C20 C21 175.0(12) . .
C19 C20 C21 C22 -175.7(13) . .
O4 C23 C24 C29 -4.1(10) . .
O6 C23 C24 C29 177.6(7) 2_556 .
O4 C23 C24 C25 175.4(6) . .
O6 C23 C24 C25 -2.9(9) 2_556 .
C29 C24 C25 O5 -179.5(7) . .
C23 C24 C25 O5 1.0(10) . .
C29 C24 C25 C26 0.6(11) . .
C23 C24 C25 C26 -179.0(7) . .
O5 C25 C26 C27 -180.0(8) . .
C24 C25 C26 C27 0.0(13) . .
C25 C26 C27 C28 -0.1(16) . .
C26 C27 C28 C29 -0.4(16) . .
C25 C24 C29 C28 -1.0(11) . .
C23 C24 C29 C28 178.5(7) . .
C25 C24 C29 C30 -178.5(7) . .
C23 C24 C29 C30 1.0(12) . .
C27 C28 C29 C24 0.9(14) . .
C27 C28 C29 C30 178.6(9) . .
C24 C29 C30 C31 86.5(11) . .
C28 C29 C30 C31 -91.0(11) . .
C29 C30 C31 C32 160.3(10) . .
C29 C30 C31 C32B -166.0(13) . .
C30 C31 C32 C33 -176.2(11) . .
C32B C31 C32 C33 41.5(12) . .
C31 C32 C33 C34 -178.3(11) . .
C32 C33 C34 C35 65.4(16) . .
C32 C33 C34 C33B -19.6(17) . .
C30 C31 C32B C33B -80(2) . .
C32 C31 C32B C33B -26.7(13) . .
C31 C32B C33B C34 -166.9(13) . .
C35 C34 C33B C32B -69(2) . .
C33 C34 C33B C32B 39.7(16) . .
C33 C34 C35 C36 164.7(10) . .
C33B C34 C35 C36 -159.7(11) . .
C34 C35 C36 C37 -176.2(9) . .
C35 C36 C37 C38 -173.8(9) . .
C36 C37 C38 C39 -51.9(17) . .
C37 C38 C39 C41 -161.8(17) . .
C37 C38 C39 C41B 170.9(14) . .
C38 C39 C41 C40 -110(3) . .
C41B C39 C41 C40 -39(2) . .
C42 C40 C41 C39 -178.8(17) . .
C41 C40 C42 C43 179(2) . .
C41 C40 C42 C40B 43.6(19) . .
C43 C42 C40B C41B -92(2) . .
C40 C42 C40B C41B -40.0(17) . .
C42 C40B C41B C39 179.7(15) . .
C38 C39 C41B C40B 166.5(19) . .
C41 C39 C41B C40B 42(3) . .
C40 C42 C43 C44 170.9(15) . .
C40B C42 C43 C44 -159.8(14) . .
N1 C45 C46 C47 1.8(12) . .
C45 C46 C47 C48 -0.4(11) . .
C46 C47 C48 C49 -1.3(11) . .
C47 C48 C49 N1 1.8(11) . .
C48 C49 N1 C45 -0.5(11) . .
C48 C49 N1 Cu1 -176.1(5) . .
C46 C45 N1 C49 -1.3(11) . .
C46 C45 N1 Cu1 174.3(6) . .
O2 C1 O1 Cu1 -1.4(12) . .
C2 C1 O1 Cu1 178.1(5) . .
O1 C1 O2 Cu1 2.5(11) . 2_556
C2 C1 O2 Cu1 -177.0(5) . 2_556
O6 C23 O4 Cu1 5.5(9) 2_556 .
C24 C23 O4 Cu1 -172.8(4) . .
C23 O4 Cu1 O2 82.7(5) . 2_556
C23 O4 Cu1 O6 -2.3(14) . .
C23 O4 Cu1 O1 -85.6(5) . .
C23 O4 Cu1 N1 -179.0(5) . .
C23 O4 Cu1 Cu1 -2.6(5) . 2_556
C23 O6 Cu1 O2 -88.2(5) 2_556 2_556
C23 O6 Cu1 O4 -3.2(14) 2_556 .
C23 O6 Cu1 O1 80.3(5) 2_556 .
C23 O6 Cu1 N1 173.6(5) 2_556 .
C23 O6 Cu1 Cu1 -2.8(5) 2_556 2_556
C1 O1 Cu1 O2 -3.7(18) . 2_556
C1 O1 Cu1 O4 85.9(7) . .
C1 O1 Cu1 O6 -82.9(7) . .
C1 O1 Cu1 N1 -176.5(7) . .
C1 O1 Cu1 Cu1 0.0(7) . 2_556
C49 N1 Cu1 O2 -41.9(6) . 2_556
C45 N1 Cu1 O2 142.5(6) . 2_556
C49 N1 Cu1 O4 -132.9(6) . .
C45 N1 Cu1 O4 51.5(6) . .
C49 N1 Cu1 O6 47.7(6) . .
C45 N1 Cu1 O6 -127.8(6) . .
C49 N1 Cu1 O1 136.6(6) . .
C45 N1 Cu1 O1 -39.0(6) . .
C49 N1 Cu1 Cu1 93.3(18) . 2_556
C45 N1 Cu1 Cu1 -82(2) . 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159776
