#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104354.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_4104354
loop_
_publ_author_name
'Jian-Rong Li'
'Daren J. Timmons'
'Hong-Cai Zhou'
_publ_contact_author
;
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Interconversion between Molecular Polyhedra and Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6368
_journal_page_last               6369
_journal_paper_doi               10.1021/ja901731z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C204 H174 Cu12 N18 O60'
_chemical_formula_sum            'C204 H174 Cu12 N18 O60'
_chemical_formula_weight         4600.09
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.338(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.2928(17)
_cell_length_b                   27.637(2)
_cell_length_c                   24.0457(16)
_cell_measurement_reflns_used    8539
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.4901
_cell_measurement_theta_min      2.2981
_cell_volume                     15352.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKE SMART APEX'
_diffrn_measurement_method       '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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76887
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue-green
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         30046
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0602
_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)+(0.1185P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                21041
_reflns_number_total             30046
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja901731z_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        15352.3(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4104354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.082201(18) -0.329839(14) 0.573199(17) 0.02698(11) Uani 1 1 d .
Cu2 Cu -0.054302(18) -0.241072(14) 0.550794(17) 0.02650(11) Uani 1 1 d .
Cu3 Cu 0.118900(17) 0.052561(15) 0.891582(16) 0.02481(11) Uani 1 1 d .
Cu4 Cu 0.085493(17) 0.039329(15) 0.785088(16) 0.02510(11) Uani 1 1 d .
Cu5 Cu 0.388715(17) -0.097068(15) 0.446717(17) 0.02703(11) Uani 1 1 d .
Cu6 Cu 0.281894(17) -0.075902(16) 0.461062(17) 0.02749(11) Uani 1 1 d .
O1 O -0.04775(12) -0.31623(9) 0.65038(11) 0.0376(6) Uani 1 1 d .
O2 O -0.03022(11) -0.23769(9) 0.63284(10) 0.0352(6) Uani 1 1 d .
O3 O 0.08977(11) -0.01313(9) 0.90070(10) 0.0338(6) Uani 1 1 d .
O4 O 0.06587(11) -0.02612(9) 0.80826(9) 0.0324(6) Uani 1 1 d .
O5 O 0.19250(11) 0.02685(10) 0.87335(10) 0.0362(6) Uani 1 1 d .
O6 O 0.16442(11) 0.01812(9) 0.78032(10) 0.0342(6) Uani 1 1 d .
O7 O 0.30974(11) -0.06622(10) 0.54033(10) 0.0365(6) Uani 1 1 d .
O8 O 0.40235(11) -0.07984(10) 0.52716(10) 0.0386(6) Uani 1 1 d .
O9 O 0.30329(11) -0.00915(9) 0.44486(11) 0.0370(6) Uani 1 1 d .
O10 O 0.39124(11) -0.02904(9) 0.42407(11) 0.0374(6) Uani 1 1 d .
O11 O 0.27864(11) -0.14532(9) 0.47389(11) 0.0394(6) Uani 1 1 d .
O12 O 0.37117(11) -0.16395(9) 0.46750(11) 0.0389(6) Uani 1 1 d .
O13 O 0.26727(11) -0.08733(10) 0.37995(10) 0.0380(6) Uani 1 1 d .
O14 O 0.35688(10) -0.11159(10) 0.36905(10) 0.0350(6) Uani 1 1 d .
O15 O 0.02103(11) -0.26779(8) 0.54033(11) 0.0330(6) Uani 1 1 d .
O16 O -0.00519(11) -0.34483(9) 0.55225(11) 0.0343(6) Uani 1 1 d .
O17 O -0.08597(12) -0.26043(9) 0.47417(10) 0.0359(6) Uani 1 1 d .
O18 O -0.11584(11) -0.33489(9) 0.49479(10) 0.0370(6) Uani 1 1 d .
O19 O -0.01047(10) -0.06187(9) 0.19597(9) 0.0309(5) Uani 1 1 d .
O20 O -0.04007(11) -0.07626(9) 0.10496(10) 0.0344(6) Uani 1 1 d .
O21 O 0.15186(12) 0.29717(9) 0.40672(12) 0.0407(6) Uani 1 1 d .
O22 O 0.13185(11) 0.22280(9) 0.43394(11) 0.0391(6) Uani 1 1 d .
O23 O -0.11007(12) -0.10652(9) 0.22318(10) 0.0365(6) Uani 1 1 d .
O24 O -0.14191(12) -0.11665(9) 0.13188(10) 0.0397(6) Uani 1 1 d .
O25 O -0.10149(13) -0.40315(9) 0.59362(11) 0.0427(7) Uani 1 1 d .
H25B H -0.0966 -0.4110 0.6320 0.051 Uiso 1 1 calc R
O26 O -0.0363(2) -0.16904(11) 0.52228(15) 0.0843(13) Uani 1 1 d D
H26A H -0.0415 -0.1479 0.5524 0.101 Uiso 1 1 d R
O27 O 0.05141(14) 0.02317(12) 0.69930(11) 0.0517(8) Uani 1 1 d .
H27A H 0.0127 0.0128 0.6944 0.062 Uiso 1 1 calc R
O28 O 0.15565(11) 0.05894(9) 0.97831(9) 0.0324(6) Uani 1 1 d .
O29 O 0.48071(11) -0.11390(11) 0.44199(13) 0.0507(8) Uani 1 1 d .
O30 O 0.19284(13) -0.06063(16) 0.46984(15) 0.0743(11) Uani 1 1 d .
N1 N 0.00581(19) -0.23118(13) 0.89546(14) 0.0538(10) Uani 1 1 d .
H1A H 0.0033 -0.2480 0.9256 0.065 Uiso 1 1 calc R
N2 N 0.25904(14) -0.36567(11) 0.51820(14) 0.0413(8) Uani 1 1 d .
H2A H 0.2778 -0.3930 0.5211 0.050 Uiso 1 1 calc R
N3 N -0.19515(18) -0.32097(13) 0.23286(15) 0.0562(11) Uani 1 1 d .
H3B H -0.2103 -0.3449 0.2125 0.067 Uiso 1 1 calc R
N4 N 0.42636(13) -0.03520(12) 0.78684(12) 0.0370(7) Uani 1 1 d .
H4B H 0.4591 -0.0366 0.8087 0.044 Uiso 1 1 calc R
N5 N 0.22882(14) -0.11398(12) 0.12006(13) 0.0388(8) Uani 1 1 d .
H5A H 0.2465 -0.1190 0.0908 0.047 Uiso 1 1 calc R
N6 N 0.17687(18) 0.02946(15) 1.06529(15) 0.0558(10) Uani 1 1 d .
N7 N 0.5797(3) -0.1108(5) 0.4345(4) 0.284(10) Uani 1 1 d DU
N8 N 0.1078(4) -0.0254(4) 0.4728(4) 0.183(4) Uani 1 1 d .
N28 N 0.36122(19) 0.18323(15) 0.3302(2) 0.0798(16) Uani 1 1 d .
H28B H 0.3854 0.1964 0.3099 0.096 Uiso 1 1 calc R
C1 C -0.03412(16) -0.27309(13) 0.66558(15) 0.0340(8) Uani 1 1 d .
C2 C -0.02197(18) -0.26392(13) 0.72687(15) 0.0376(9) Uani 1 1 d .
C3 C -0.0300(2) -0.30130(14) 0.76445(17) 0.0456(10) Uani 1 1 d .
H3A H -0.0411 -0.3320 0.7501 0.055 Uiso 1 1 calc R
C4 C -0.0223(2) -0.29462(15) 0.82183(18) 0.0547(12) Uani 1 1 d .
H4A H -0.0282 -0.3199 0.8466 0.066 Uiso 1 1 calc R
C5 C -0.0052(2) -0.24838(14) 0.84142(17) 0.0490(11) Uani 1 1 d .
C6 C 0.02120(19) -0.18343(14) 0.89434(15) 0.0404(9) Uani 1 1 d .
C7 C 0.0367(2) -0.15156(14) 0.93908(15) 0.0432(10) Uani 1 1 d .
H7A H 0.0370 -0.1615 0.9765 0.052 Uiso 1 1 calc R
C8 C 0.05136(18) -0.10501(14) 0.92598(15) 0.0375(9) Uani 1 1 d .
H8A H 0.0620 -0.0830 0.9553 0.045 Uiso 1 1 calc R
C9 C 0.05105(15) -0.08946(13) 0.87088(14) 0.0290(7) Uani 1 1 d .
C10 C 0.06997(15) -0.03881(12) 0.85875(15) 0.0300(8) Uani 1 1 d .
C11 C 0.03488(16) -0.12062(12) 0.82649(14) 0.0310(8) Uani 1 1 d .
H11A H 0.0336 -0.1100 0.7892 0.037 Uiso 1 1 calc R
C12 C 0.02047(17) -0.16834(13) 0.83842(14) 0.0345(8) Uani 1 1 d .
C13 C 0.00375(19) -0.20993(13) 0.80362(15) 0.0393(9) Uani 1 1 d .
C14 C -0.00538(17) -0.21805(13) 0.74594(15) 0.0350(8) Uani 1 1 d .
H14A H -0.0004 -0.1930 0.7206 0.042 Uiso 1 1 calc R
C15 C 0.03063(15) -0.31266(12) 0.54336(14) 0.0290(7) Uani 1 1 d .
C16 C 0.09026(16) -0.32909(13) 0.53506(15) 0.0330(8) Uani 1 1 d .
C17 C 0.10555(17) -0.37719(14) 0.54221(17) 0.0403(9) Uani 1 1 d .
H17A H 0.0779 -0.3996 0.5514 0.048 Uiso 1 1 calc R
C18 C 0.16138(18) -0.39339(14) 0.53611(18) 0.0445(10) Uani 1 1 d .
H18A H 0.1710 -0.4264 0.5398 0.053 Uiso 1 1 calc R
C19 C 0.20140(16) -0.36011(14) 0.52468(16) 0.0357(8) Uani 1 1 d .
C20 C 0.28273(16) -0.32144(15) 0.50646(16) 0.0385(9) Uani 1 1 d .
C21 C 0.33846(18) -0.30972(16) 0.49788(19) 0.0474(10) Uani 1 1 d .
H21A H 0.3674 -0.3335 0.4990 0.057 Uiso 1 1 calc R
C22 C 0.35027(17) -0.26193(16) 0.48758(18) 0.0455(10) Uani 1 1 d .
H22A H 0.3878 -0.2529 0.4813 0.055 Uiso 1 1 calc R
C23 C 0.30666(16) -0.22621(14) 0.48630(16) 0.0355(8) Uani 1 1 d .
C24 C 0.32058(16) -0.17500(14) 0.47458(15) 0.0350(8) Uani 1 1 d .
C25 C 0.25217(16) -0.23827(14) 0.49464(15) 0.0352(8) Uani 1 1 d .
H25A H 0.2234 -0.2143 0.4933 0.042 Uiso 1 1 calc R
C26 C 0.23850(16) -0.28623(13) 0.50516(15) 0.0332(8) Uani 1 1 d .
C27 C 0.18695(16) -0.31044(13) 0.51713(16) 0.0336(8) Uani 1 1 d .
C28 C 0.13083(15) -0.29539(13) 0.52313(15) 0.0326(8) Uani 1 1 d .
H28A H 0.1207 -0.2625 0.5191 0.039 Uiso 1 1 calc R
C29 C -0.11067(16) -0.30052(13) 0.46111(15) 0.0313(8) Uani 1 1 d .
C30 C -0.13538(15) -0.30723(12) 0.40199(15) 0.0298(8) Uani 1 1 d .
C31 C -0.15860(17) -0.35224(13) 0.38346(16) 0.0366(9) Uani 1 1 d .
H31A H -0.1591 -0.3777 0.4093 0.044 Uiso 1 1 calc R
C32 C -0.18084(19) -0.35994(14) 0.32777(17) 0.0448(10) Uani 1 1 d .
H32A H -0.1969 -0.3900 0.3158 0.054 Uiso 1 1 calc R
C33 C -0.17869(18) -0.32235(14) 0.29063(17) 0.0410(9) Uani 1 1 d .
C34 C -0.1836(2) -0.27551(16) 0.21321(18) 0.0539(12) Uani 1 1 d .
C35 C -0.1916(3) -0.25814(19) 0.15834(19) 0.0781(19) Uani 1 1 d .
H35A H -0.2078 -0.2777 0.1284 0.094 Uiso 1 1 calc R
C36 C -0.1750(3) -0.21158(18) 0.14970(19) 0.0735(18) Uani 1 1 d .
H36A H -0.1798 -0.1992 0.1130 0.088 Uiso 1 1 calc R
C37 C -0.1507(2) -0.18131(15) 0.19422(16) 0.0458(11) Uani 1 1 d .
C38 C -0.13317(16) -0.13096(14) 0.18203(16) 0.0370(9) Uani 1 1 d .
C39 C -0.14330(17) -0.19910(14) 0.24842(16) 0.0388(9) Uani 1 1 d .
H39A H -0.1270 -0.1795 0.2783 0.047 Uiso 1 1 calc R
C40 C -0.16014(19) -0.24616(14) 0.25841(16) 0.0409(9) Uani 1 1 d .
C41 C -0.15556(17) -0.27616(13) 0.30828(16) 0.0362(9) Uani 1 1 d .
C42 C -0.13433(16) -0.26926(13) 0.36363(16) 0.0343(8) Uani 1 1 d .
H42A H -0.1191 -0.2390 0.3758 0.041 Uiso 1 1 calc R
C43 C 0.20182(16) 0.01612(13) 0.82373(15) 0.0313(8) Uani 1 1 d .
C44 C 0.26160(15) 0.00073(13) 0.81600(14) 0.0296(8) Uani 1 1 d .
C45 C 0.30529(17) 0.00045(14) 0.86213(15) 0.0362(9) Uani 1 1 d .
H45A H 0.2956 0.0088 0.8977 0.043 Uiso 1 1 calc R
C46 C 0.36199(17) -0.01162(15) 0.85700(15) 0.0379(9) Uani 1 1 d .
H46A H 0.3907 -0.0120 0.8882 0.045 Uiso 1 1 calc R
C47 C 0.37464(16) -0.02317(13) 0.80333(15) 0.0332(8) Uani 1 1 d .
C48 C 0.41886(16) -0.04483(14) 0.73009(15) 0.0344(8) Uani 1 1 d .
C49 C 0.45937(17) -0.05745(15) 0.69555(16) 0.0396(9) Uani 1 1 d .
H49A H 0.4986 -0.0612 0.7100 0.048 Uiso 1 1 calc R
C50 C 0.44089(16) -0.06451(15) 0.63917(16) 0.0386(9) Uani 1 1 d .
H50A H 0.4681 -0.0724 0.6149 0.046 Uiso 1 1 calc R
C51 C 0.38192(15) -0.06012(14) 0.61759(15) 0.0319(8) Uani 1 1 d .
C52 C 0.36293(16) -0.06901(14) 0.55702(15) 0.0333(8) Uani 1 1 d .
C53 C 0.34203(15) -0.04717(12) 0.65303(14) 0.0283(7) Uani 1 1 d .
H53A H 0.3027 -0.0439 0.6390 0.034 Uiso 1 1 calc R
C54 C 0.36055(15) -0.03903(13) 0.70930(14) 0.0287(7) Uani 1 1 d .
C55 C 0.33117(15) -0.02445(13) 0.75703(14) 0.0296(8) Uani 1 1 d .
C56 C 0.27455(15) -0.01224(13) 0.76345(14) 0.0286(7) Uani 1 1 d .
H56A H 0.2454 -0.0128 0.7325 0.034 Uiso 1 1 calc R
C57 C 0.30510(15) -0.10211(13) 0.35043(15) 0.0301(8) Uani 1 1 d .
C58 C 0.28624(15) -0.10754(13) 0.28997(14) 0.0284(7) Uani 1 1 d .
C59 C 0.32735(15) -0.11892(13) 0.25322(15) 0.0322(8) Uani 1 1 d .
H59A H 0.3660 -0.1247 0.2683 0.039 Uiso 1 1 calc R
C60 C 0.31198(16) -0.12180(14) 0.19576(16) 0.0360(9) Uani 1 1 d .
H60A H 0.3395 -0.1295 0.1718 0.043 Uiso 1 1 calc R
C61 C 0.25510(16) -0.11307(13) 0.17494(15) 0.0328(8) Uani 1 1 d .
C62 C 0.17050(16) -0.10578(14) 0.11872(15) 0.0355(8) Uani 1 1 d .
C63 C 0.12690(18) -0.10423(17) 0.07359(16) 0.0444(10) Uani 1 1 d .
H63A H 0.1350 -0.1102 0.0369 0.053 Uiso 1 1 calc R
C64 C 0.07332(18) -0.09405(16) 0.08370(15) 0.0423(10) Uani 1 1 d .
H64A H 0.0438 -0.0920 0.0532 0.051 Uiso 1 1 calc R
C65 C 0.05883(15) -0.08615(13) 0.13837(14) 0.0309(8) Uani 1 1 d .
C66 C -0.00173(15) -0.07425(12) 0.14683(14) 0.0292(8) Uani 1 1 d .
C67 C 0.10154(15) -0.08884(13) 0.18414(14) 0.0288(7) Uani 1 1 d .
H67A H 0.0928 -0.0840 0.2208 0.035 Uiso 1 1 calc R
C68 C 0.15824(15) -0.09906(13) 0.17388(14) 0.0286(7) Uani 1 1 d .
C69 C 0.21280(15) -0.10379(12) 0.21105(14) 0.0278(7) Uani 1 1 d .
C70 C 0.22916(15) -0.10031(12) 0.26762(14) 0.0280(7) Uani 1 1 d .
H70A H 0.2014 -0.0929 0.2915 0.034 Uiso 1 1 calc R
C71 C 0.34980(16) 0.00002(14) 0.42655(15) 0.0326(8) Uani 1 1 d .
C72 C 0.35663(16) 0.04926(14) 0.40392(16) 0.0345(8) Uani 1 1 d .
C73 C 0.40398(18) 0.06004(15) 0.37438(19) 0.0449(10) Uani 1 1 d .
H73A H 0.4326 0.0364 0.3722 0.054 Uiso 1 1 calc R
C74 C 0.40925(19) 0.10366(17) 0.3490(2) 0.0560(13) Uani 1 1 d .
H74A H 0.4408 0.1101 0.3294 0.067 Uiso 1 1 calc R
C75 C 0.3670(2) 0.13813(17) 0.3530(2) 0.0577(13) Uani 1 1 d .
C76 C 0.3121(2) 0.20482(18) 0.3438(3) 0.0699(16) Uani 1 1 d .
C77 C 0.2915(3) 0.2515(2) 0.3318(3) 0.108(3) Uani 1 1 d .
H77A H 0.3103 0.2728 0.3097 0.130 Uiso 1 1 calc R
C78 C 0.2420(2) 0.26480(18) 0.3540(3) 0.0739(17) Uani 1 1 d .
H78A H 0.2263 0.2957 0.3459 0.089 Uiso 1 1 calc R
C79 C 0.21477(18) 0.23418(15) 0.3878(2) 0.0463(10) Uani 1 1 d .
C80 C 0.16172(16) 0.25269(13) 0.41191(17) 0.0359(9) Uani 1 1 d .
C81 C 0.23641(17) 0.18797(14) 0.40135(17) 0.0389(9) Uani 1 1 d .
H81A H 0.2180 0.1674 0.4247 0.047 Uiso 1 1 calc R
C82 C 0.28548(19) 0.17334(15) 0.3795(2) 0.0479(11) Uani 1 1 d .
C83 C 0.31960(16) 0.13031(15) 0.38379(18) 0.0414(10) Uani 1 1 d .
C84 C 0.31479(15) 0.08518(13) 0.40901(15) 0.0326(8) Uani 1 1 d .
H84A H 0.2837 0.0788 0.4293 0.039 Uiso 1 1 calc R
C85 C -0.1204(5) -0.4404(3) 0.5571(3) 0.152(5) Uani 1 1 d .
H85A H -0.1518 -0.4283 0.5297 0.182 Uiso 1 1 calc R
H85B H -0.1364 -0.4662 0.5785 0.182 Uiso 1 1 calc R
C86 C -0.0767(7) -0.4606(4) 0.5276(5) 0.230(8) Uani 1 1 d .
H86A H -0.0934 -0.4860 0.5028 0.345 Uiso 1 1 calc R
H86B H -0.0461 -0.4741 0.5543 0.345 Uiso 1 1 calc R
H86C H -0.0609 -0.4355 0.5058 0.345 Uiso 1 1 calc R
C87 C -0.0354(13) -0.1400(19) 0.4841(15) 0.75(5) Uani 1 1 d D
H87A H -0.0201 -0.1569 0.4533 0.902 Uiso 1 1 calc R
H87B H -0.0073 -0.1148 0.4973 0.902 Uiso 1 1 calc R
C88 C -0.091(2) -0.115(2) 0.460(2) 0.84(5) Uiso 1 1 d D
H88A H -0.0825 -0.0895 0.4338 1.266 Uiso 1 1 calc R
H88B H -0.1098 -0.1004 0.4896 1.266 Uiso 1 1 calc R
H88C H -0.1174 -0.1381 0.4396 1.266 Uiso 1 1 calc R
C89 C 0.0779(3) 0.0502(3) 1.0324(3) 0.115(3) Uani 1 1 d .
H89A H 0.0555 0.0623 0.9985 0.172 Uiso 1 1 calc R
H89B H 0.0747 0.0726 1.0630 0.172 Uiso 1 1 calc R
H89C H 0.0632 0.0188 1.0417 0.172 Uiso 1 1 calc R
C90 C 0.14056(18) 0.04563(15) 1.02330(16) 0.0413(9) Uani 1 1 d .
C91 C 0.1629(3) 0.0210(2) 1.12133(19) 0.0770(18) Uani 1 1 d .
H91A H 0.1219 0.0264 1.1222 0.115 Uiso 1 1 calc R
H91B H 0.1850 0.0430 1.1472 0.115 Uiso 1 1 calc R
H91C H 0.1725 -0.0121 1.1322 0.115 Uiso 1 1 calc R
C92 C 0.2364(3) 0.0233(3) 1.0574(3) 0.111(3) Uani 1 1 d .
H92A H 0.2410 0.0299 1.0185 0.166 Uiso 1 1 calc R
H92B H 0.2482 -0.0097 1.0666 0.166 Uiso 1 1 calc R
H92C H 0.2602 0.0455 1.0815 0.166 Uiso 1 1 calc R
C93 C 0.0735(9) 0.0251(8) 0.6562(5) 0.36(2) Uani 1 1 d .
H93A H 0.0421 0.0239 0.6249 0.437 Uiso 1 1 calc R
H93B H 0.0964 -0.0044 0.6541 0.437 Uiso 1 1 calc R
C94 C 0.1138(10) 0.0696(13) 0.6454(8) 0.48(3) Uani 1 1 d .
H94A H 0.1286 0.0652 0.6098 0.717 Uiso 1 1 calc R
H94B H 0.1459 0.0713 0.6753 0.717 Uiso 1 1 calc R
H94C H 0.0915 0.0993 0.6444 0.717 Uiso 1 1 calc R
C95 C 0.5240(3) -0.0874(3) 0.4543(5) 0.154(5) Uani 1 1 d D
C96 C 0.5283(5) -0.0409(4) 0.4599(4) 0.163(4) Uani 1 1 d D
H96A H 0.4940 -0.0283 0.4739 0.244 Uiso 1 1 calc R
H96B H 0.5320 -0.0263 0.4238 0.244 Uiso 1 1 calc R
H96C H 0.5622 -0.0331 0.4862 0.244 Uiso 1 1 calc R
C97 C 0.6292(5) -0.0750(5) 0.4406(5) 0.199(6) Uani 1 1 d D
H97A H 0.6140 -0.0424 0.4367 0.299 Uiso 1 1 calc R
H97B H 0.6540 -0.0811 0.4118 0.299 Uiso 1 1 calc R
H97C H 0.6515 -0.0787 0.4773 0.299 Uiso 1 1 calc R
C98 C 0.5900(12) -0.1704(7) 0.4235(13) 0.58(3) Uani 1 1 d DU
H98A H 0.6266 -0.1750 0.4089 0.875 Uiso 1 1 calc R
H98B H 0.5587 -0.1826 0.3967 0.875 Uiso 1 1 calc R
H98C H 0.5906 -0.1878 0.4586 0.875 Uiso 1 1 calc R
C99 C 0.1561(3) -0.0331(3) 0.4476(3) 0.099(2) Uani 1 1 d .
C100 C 0.1630(4) -0.0039(4) 0.3969(4) 0.153(4) Uani 1 1 d .
H10A H 0.1990 -0.0125 0.3832 0.229 Uiso 1 1 calc R
H10B H 0.1636 0.0302 0.4065 0.229 Uiso 1 1 calc R
H10C H 0.1308 -0.0103 0.3681 0.229 Uiso 1 1 calc R
C101 C 0.0648(6) 0.0160(6) 0.4572(7) 0.252(8) Uani 1 1 d .
H10D H 0.0726 0.0307 0.4223 0.378 Uiso 1 1 calc R
H10E H 0.0689 0.0402 0.4867 0.378 Uiso 1 1 calc R
H10F H 0.0256 0.0033 0.4527 0.378 Uiso 1 1 calc R
C102 C 0.1017(5) -0.0529(5) 0.5270(5) 0.194(6) Uani 1 1 d .
H10G H 0.1305 -0.0783 0.5323 0.292 Uiso 1 1 calc R
H10H H 0.0633 -0.0670 0.5246 0.292 Uiso 1 1 calc R
H10I H 0.1074 -0.0307 0.5585 0.292 Uiso 1 1 calc 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
O18 Cu1 O1 172.99(10) . .
O18 Cu1 O16 90.24(11) . .
O1 Cu1 O16 90.37(11) . .
O18 Cu1 O21 91.60(12) . 3_556
O1 Cu1 O21 86.02(11) . 3_556
O16 Cu1 O21 164.85(11) . 3_556
O18 Cu1 O25 94.79(10) . .
O1 Cu1 O25 92.11(10) . .
O16 Cu1 O25 94.83(11) . .
O21 Cu1 O25 100.00(11) 3_556 .
O18 Cu1 Cu2 87.00(7) . .
O1 Cu1 Cu2 86.13(7) . .
O16 Cu1 Cu2 83.46(7) . .
O21 Cu1 Cu2 81.63(8) 3_556 .
O25 Cu1 Cu2 177.53(8) . .
O15 Cu2 O22 172.11(10) . 3_556
O15 Cu2 O17 90.69(11) . .
O22 Cu2 O17 90.07(11) 3_556 .
O15 Cu2 O2 90.07(11) . .
O22 Cu2 O2 87.24(11) 3_556 .
O17 Cu2 O2 165.50(10) . .
O15 Cu2 O26 95.38(14) . .
O22 Cu2 O26 92.45(15) 3_556 .
O17 Cu2 O26 91.03(13) . .
O2 Cu2 O26 103.31(12) . .
O15 Cu2 Cu1 85.56(7) . .
O22 Cu2 Cu1 86.77(8) 3_556 .
O17 Cu2 Cu1 82.21(7) . .
O2 Cu2 Cu1 83.41(7) . .
O26 Cu2 Cu1 173.19(11) . .
O24 Cu3 O5 89.09(12) 3_556 .
O24 Cu3 O3 169.49(10) 3_556 .
O5 Cu3 O3 90.82(11) . .
O24 Cu3 O20 90.13(11) 3_556 3_556
O5 Cu3 O20 169.32(10) . 3_556
O3 Cu3 O20 88.01(11) . 3_556
O24 Cu3 O28 96.62(10) 3_556 .
O5 Cu3 O28 89.74(10) . .
O3 Cu3 O28 93.89(9) . .
O20 Cu3 O28 100.93(10) 3_556 .
O24 Cu3 Cu4 84.38(8) 3_556 .
O5 Cu3 Cu4 83.63(7) . .
O3 Cu3 Cu4 85.16(7) . .
O20 Cu3 Cu4 85.69(7) 3_556 .
O28 Cu3 Cu4 173.28(7) . .
O6 Cu4 O23 89.37(11) . 3_556
O6 Cu4 O19 169.94(10) . 3_556
O23 Cu4 O19 90.18(11) 3_556 3_556
O6 Cu4 O4 89.72(11) . .
O23 Cu4 O4 169.32(10) 3_556 .
O19 Cu4 O4 88.86(11) 3_556 .
O6 Cu4 O27 96.67(11) . .
O23 Cu4 O27 100.10(11) 3_556 .
O19 Cu4 O27 93.31(11) 3_556 .
O4 Cu4 O27 90.57(11) . .
O6 Cu4 Cu3 86.24(7) . .
O23 Cu4 Cu3 84.97(7) 3_556 .
O19 Cu4 Cu3 83.71(7) 3_556 .
O4 Cu4 Cu3 84.35(7) . .
O27 Cu4 Cu3 174.15(9) . .
O10 Cu5 O14 87.29(11) . .
O10 Cu5 O12 169.84(11) . .
O14 Cu5 O12 89.09(11) . .
O10 Cu5 O8 91.95(11) . .
O14 Cu5 O8 167.08(10) . .
O12 Cu5 O8 89.45(12) . .
O10 Cu5 O29 97.12(11) . .
O14 Cu5 O29 99.16(10) . .
O12 Cu5 O29 92.83(11) . .
O8 Cu5 O29 93.74(11) . .
O10 Cu5 Cu6 83.41(7) . .
O14 Cu5 Cu6 85.48(7) . .
O12 Cu5 Cu6 86.84(7) . .
O8 Cu5 Cu6 81.62(7) . .
O29 Cu5 Cu6 175.35(8) . .
O11 Cu6 O7 89.72(12) . .
O11 Cu6 O13 89.63(12) . .
O7 Cu6 O13 170.62(10) . .
O11 Cu6 O9 166.89(11) . .
O7 Cu6 O9 90.22(11) . .
O13 Cu6 O9 88.30(12) . .
O11 Cu6 O30 96.90(14) . .
O7 Cu6 O30 94.68(12) . .
O13 Cu6 O30 94.70(12) . .
O9 Cu6 O30 96.17(13) . .
O11 Cu6 Cu5 81.82(8) . .
O7 Cu6 Cu5 87.50(7) . .
O13 Cu6 Cu5 83.14(7) . .
O9 Cu6 Cu5 85.08(7) . .
O30 Cu6 Cu5 177.48(12) . .
C1 O1 Cu1 120.5(2) . .
C1 O2 Cu2 123.2(2) . .
C10 O3 Cu3 121.6(2) . .
C10 O4 Cu4 122.7(2) . .
C43 O5 Cu3 123.6(2) . .
C43 O6 Cu4 121.2(2) . .
C52 O7 Cu6 119.7(2) . .
C52 O8 Cu5 124.9(2) . .
C71 O9 Cu6 121.0(2) . .
C71 O10 Cu5 123.1(2) . .
C24 O11 Cu6 126.2(2) . .
C24 O12 Cu5 119.6(2) . .
C57 O13 Cu6 124.3(2) . .
C57 O14 Cu5 121.6(2) . .
C15 O15 Cu2 121.4(2) . .
C15 O16 Cu1 122.8(2) . .
C29 O17 Cu2 124.9(2) . .
C29 O18 Cu1 120.4(2) . .
C66 O19 Cu4 123.6(2) . 3_556
C66 O20 Cu3 121.6(2) . 3_556
C80 O21 Cu1 124.8(3) . 3_556
C80 O22 Cu2 119.3(2) . 3_556
C38 O23 Cu4 121.9(2) . 3_556
C38 O24 Cu3 122.9(2) . 3_556
C85 O25 Cu1 127.9(3) . .
C85 O25 H25B 116.0 . .
Cu1 O25 H25B 116.0 . .
C87 O26 Cu2 150(3) . .
C87 O26 H26A 100.6 . .
Cu2 O26 H26A 106.1 . .
C93 O27 Cu4 131.4(7) . .
C93 O27 H27A 114.3 . .
Cu4 O27 H27A 114.3 . .
C90 O28 Cu3 134.4(2) . .
C95 O29 Cu5 128.5(4) . .
C99 O30 Cu6 135.4(4) . .
C6 N1 C5 109.4(3) . .
C6 N1 H1A 125.3 . .
C5 N1 H1A 125.3 . .
C19 N2 C20 110.1(3) . .
C19 N2 H2A 125.0 . .
C20 N2 H2A 125.0 . .
C34 N3 C33 109.0(3) . .
C34 N3 H3B 125.5 . .
C33 N3 H3B 125.5 . .
C47 N4 C48 109.4(3) . .
C47 N4 H4B 125.3 . .
C48 N4 H4B 125.3 . .
C62 N5 C61 109.6(3) . .
C62 N5 H5A 125.2 . .
C61 N5 H5A 125.2 . .
C90 N6 C92 118.6(4) . .
C90 N6 C91 125.0(5) . .
C92 N6 C91 116.2(4) . .
C97 N7 C95 110.5(10) . .
C97 N7 C98 122.0(13) . .
C95 N7 C98 125.8(11) . .
C99 N8 C102 118.3(7) . .
C99 N8 C101 124.0(9) . .
C102 N8 C101 116.6(9) . .
C75 N28 C76 110.3(4) . .
C75 N28 H28B 124.9 . .
C76 N28 H28B 124.9 . .
O2 C1 O1 125.4(3) . .
O2 C1 C2 117.7(3) . .
O1 C1 C2 116.9(3) . .
C14 C2 C3 121.0(3) . .
C14 C2 C1 119.6(3) . .
C3 C2 C1 119.3(3) . .
C4 C3 C2 122.3(4) . .
C4 C3 H3A 118.8 . .
C2 C3 H3A 118.8 . .
C3 C4 C5 116.9(4) . .
C3 C4 H4A 121.5 . .
C5 C4 H4A 121.5 . .
N1 C5 C4 130.0(4) . .
N1 C5 C13 108.6(3) . .
C4 C5 C13 121.5(4) . .
N1 C6 C7 129.3(3) . .
N1 C6 C12 109.5(3) . .
C7 C6 C12 121.2(3) . .
C8 C7 C6 117.3(3) . .
C8 C7 H7A 121.4 . .
C6 C7 H7A 121.4 . .
C7 C8 C9 122.3(3) . .
C7 C8 H8A 118.8 . .
C9 C8 H8A 118.8 . .
C11 C9 C8 120.6(3) . .
C11 C9 C10 119.1(3) . .
C8 C9 C10 120.3(3) . .
O4 C10 O3 125.9(3) . .
O4 C10 C9 117.3(3) . .
O3 C10 C9 116.8(3) . .
C9 C11 C12 118.4(3) . .
C9 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
C11 C12 C6 120.1(3) . .
C11 C12 C13 133.2(3) . .
C6 C12 C13 106.7(3) . .
C14 C13 C5 119.8(3) . .
C14 C13 C12 134.4(3) . .
C5 C13 C12 105.8(3) . .
C2 C14 C13 118.5(3) . .
C2 C14 H14A 120.8 . .
C13 C14 H14A 120.8 . .
O16 C15 O15 126.1(3) . .
O16 C15 C16 117.1(3) . .
O15 C15 C16 116.8(3) . .
C17 C16 C28 120.1(3) . .
C17 C16 C15 120.2(3) . .
C28 C16 C15 119.5(3) . .
C16 C17 C18 121.5(4) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C19 C18 C17 118.3(4) . .
C19 C18 H18A 120.9 . .
C17 C18 H18A 120.9 . .
C18 C19 N2 130.4(4) . .
C18 C19 C27 121.4(3) . .
N2 C19 C27 108.1(3) . .
C21 C20 N2 130.2(4) . .
C21 C20 C26 122.1(4) . .
N2 C20 C26 107.7(3) . .
C22 C21 C20 117.7(4) . .
C22 C21 H21A 121.1 . .
C20 C21 H21A 121.1 . .
C21 C22 C23 120.9(4) . .
C21 C22 H22A 119.5 . .
C23 C22 H22A 119.5 . .
C25 C23 C22 120.7(4) . .
C25 C23 C24 119.6(3) . .
C22 C23 C24 119.7(3) . .
O12 C24 O11 125.1(4) . .
O12 C24 C23 119.4(3) . .
O11 C24 C23 115.4(3) . .
C23 C25 C26 120.1(3) . .
C23 C25 H25A 119.9 . .
C26 C25 H25A 119.9 . .
C25 C26 C20 118.4(3) . .
C25 C26 C27 134.1(3) . .
C20 C26 C27 107.5(3) . .
C28 C27 C19 119.0(3) . .
C28 C27 C26 134.4(3) . .
C19 C27 C26 106.6(3) . .
C16 C28 C27 119.6(3) . .
C16 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
O18 C29 O17 125.1(3) . .
O18 C29 C30 117.7(3) . .
O17 C29 C30 117.2(3) . .
C42 C30 C31 119.5(3) . .
C42 C30 C29 120.2(3) . .
C31 C30 C29 120.2(3) . .
C32 C31 C30 121.5(3) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C33 C32 C31 118.1(4) . .
C33 C32 H32A 121.0 . .
C31 C32 H32A 121.0 . .
C32 C33 N3 129.8(4) . .
C32 C33 C41 121.7(4) . .
N3 C33 C41 108.5(3) . .
N3 C34 C35 129.0(4) . .
N3 C34 C40 109.5(4) . .
C35 C34 C40 121.6(4) . .
C36 C35 C34 117.5(4) . .
C36 C35 H35A 121.3 . .
C34 C35 H35A 121.3 . .
C35 C36 C37 122.3(4) . .
C35 C36 H36A 118.9 . .
C37 C36 H36A 118.9 . .
C39 C37 C36 119.5(4) . .
C39 C37 C38 120.8(3) . .
C36 C37 C38 119.7(3) . .
O23 C38 O24 125.7(3) . .
O23 C38 C37 116.5(3) . .
O24 C38 C37 117.8(3) . .
C37 C39 C40 119.5(4) . .
C37 C39 H39A 120.3 . .
C40 C39 H39A 120.3 . .
C39 C40 C34 119.7(4) . .
C39 C40 C41 133.3(4) . .
C34 C40 C41 106.8(3) . .
C42 C41 C33 119.2(3) . .
C42 C41 C40 134.6(3) . .
C33 C41 C40 106.3(3) . .
C41 C42 C30 120.0(3) . .
C41 C42 H42A 120.0 . .
C30 C42 H42A 120.0 . .
O6 C43 O5 125.3(3) . .
O6 C43 C44 117.6(3) . .
O5 C43 C44 117.2(3) . .
C56 C44 C45 119.9(3) . .
C56 C44 C43 120.3(3) . .
C45 C44 C43 119.8(3) . .
C46 C45 C44 122.3(3) . .
C46 C45 H45A 118.9 . .
C44 C45 H45A 118.9 . .
C45 C46 C47 117.0(3) . .
C45 C46 H46A 121.5 . .
C47 C46 H46A 121.5 . .
N4 C47 C46 128.7(3) . .
N4 C47 C55 109.8(3) . .
C46 C47 C55 121.4(3) . .
C49 C48 N4 129.4(4) . .
C49 C48 C54 121.5(3) . .
N4 C48 C54 109.1(3) . .
C48 C49 C50 118.3(4) . .
C48 C49 H49A 120.8 . .
C50 C49 H49A 120.8 . .
C49 C50 C51 121.0(3) . .
C49 C50 H50A 119.5 . .
C51 C50 H50A 119.5 . .
C53 C51 C50 119.6(3) . .
C53 C51 C52 120.4(3) . .
C50 C51 C52 120.0(3) . .
O7 C52 O8 126.1(3) . .
O7 C52 C51 117.4(3) . .
O8 C52 C51 116.5(3) . .
C54 C53 C51 119.5(3) . .
C54 C53 H53A 120.2 . .
C51 C53 H53A 120.2 . .
C53 C54 C48 119.9(3) . .
C53 C54 C55 133.7(3) . .
C48 C54 C55 106.3(3) . .
C56 C55 C47 120.3(3) . .
C56 C55 C54 134.3(3) . .
C47 C55 C54 105.4(3) . .
C44 C56 C55 119.0(3) . .
C44 C56 H56A 120.5 . .
C55 C56 H56A 120.5 . .
O14 C57 O13 124.8(3) . .
O14 C57 C58 118.8(3) . .
O13 C57 C58 116.4(3) . .
C70 C58 C59 118.8(3) . .
C70 C58 C57 121.3(3) . .
C59 C58 C57 119.9(3) . .
C60 C59 C58 121.7(3) . .
C60 C59 H59A 119.2 . .
C58 C59 H59A 119.2 . .
C61 C60 C59 117.8(3) . .
C61 C60 H60A 121.1 . .
C59 C60 H60A 121.1 . .
C60 C61 N5 129.2(3) . .
C60 C61 C69 121.4(3) . .
N5 C61 C69 109.3(3) . .
N5 C62 C63 130.2(3) . .
N5 C62 C68 108.6(3) . .
C63 C62 C68 121.2(3) . .
C64 C63 C62 118.2(3) . .
C64 C63 H63A 120.9 . .
C62 C63 H63A 120.9 . .
C63 C64 C65 122.8(3) . .
C63 C64 H64A 118.6 . .
C65 C64 H64A 118.6 . .
C67 C65 C64 119.8(3) . .
C67 C65 C66 120.0(3) . .
C64 C65 C66 120.3(3) . .
O20 C66 O19 125.0(3) . .
O20 C66 C65 118.0(3) . .
O19 C66 C65 117.0(3) . .
C65 C67 C68 117.8(3) . .
C65 C67 H67A 121.1 . .
C68 C67 H67A 121.1 . .
C67 C68 C62 120.1(3) . .
C67 C68 C69 132.4(3) . .
C62 C68 C69 107.4(3) . .
C70 C69 C61 119.6(3) . .
C70 C69 C68 135.3(3) . .
C61 C69 C68 105.0(3) . .
C69 C70 C58 120.5(3) . .
C69 C70 H70A 119.7 . .
C58 C70 H70A 119.7 . .
O9 C71 O10 126.2(4) . .
O9 C71 C72 117.1(3) . .
O10 C71 C72 116.6(3) . .
C84 C72 C73 119.1(3) . .
C84 C72 C71 120.5(3) . .
C73 C72 C71 120.3(3) . .
C74 C73 C72 122.0(4) . .
C74 C73 H73A 119.0 . .
C72 C73 H73A 119.0 . .
C73 C74 C75 118.2(4) . .
C73 C74 H74A 120.9 . .
C75 C74 H74A 120.9 . .
N28 C75 C74 129.6(4) . .
N28 C75 C83 107.8(4) . .
C74 C75 C83 122.5(4) . .
N28 C76 C77 129.2(4) . .
N28 C76 C82 108.7(4) . .
C77 C76 C82 121.7(4) . .
C78 C77 C76 116.8(5) . .
C78 C77 H77A 121.6 . .
C76 C77 H77A 121.6 . .
C77 C78 C79 122.2(4) . .
C77 C78 H78A 118.9 . .
C79 C78 H78A 118.9 . .
C78 C79 C81 121.2(4) . .
C78 C79 C80 118.4(4) . .
C81 C79 C80 120.4(4) . .
O22 C80 O21 126.1(3) . .
O22 C80 C79 117.8(3) . .
O21 C80 C79 116.1(3) . .
C82 C81 C79 118.1(4) . .
C82 C81 H81A 120.9 . .
C79 C81 H81A 120.9 . .
C81 C82 C76 119.9(4) . .
C81 C82 C83 134.3(4) . .
C76 C82 C83 105.8(4) . .
C84 C83 C75 118.2(3) . .
C84 C83 C82 134.5(3) . .
C75 C83 C82 107.3(4) . .
C83 C84 C72 119.8(3) . .
C83 C84 H84A 120.1 . .
C72 C84 H84A 120.1 . .
O25 C85 C86 114.6(9) . .
O25 C85 H85A 108.6 . .
C86 C85 H85A 108.6 . .
O25 C85 H85B 108.6 . .
C86 C85 H85B 108.6 . .
H85A C85 H85B 107.6 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O26 C87 C88 120(3) . .
O26 C87 H87A 107.4 . .
C88 C87 H87A 107.4 . .
O26 C87 H87B 107.4 . .
C88 C87 H87B 107.4 . .
H87A C87 H87B 106.9 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O28 C90 N6 123.3(4) . .
O28 C90 C89 119.4(4) . .
N6 C90 C89 117.3(4) . .
N6 C91 H91A 109.5 . .
N6 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
N6 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
N6 C92 H92A 109.5 . .
N6 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
N6 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O27 C93 C94 119.8(16) . .
O27 C93 H93A 107.4 . .
C94 C93 H93A 107.4 . .
O27 C93 H93B 107.4 . .
C94 C93 H93B 107.4 . .
H93A C93 H93B 106.9 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O29 C95 C96 131.0(7) . .
O29 C95 N7 111.0(7) . .
C96 C95 N7 112.4(9) . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N7 C97 H97A 109.5 . .
N7 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N7 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N7 C98 H98A 109.5 . .
N7 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N7 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
O30 C99 N8 118.5(7) . .
O30 C99 C100 123.8(6) . .
N8 C99 C100 117.5(7) . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
N8 C101 H10D 109.5 . .
N8 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N8 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
N8 C102 H10G 109.5 . .
N8 C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
N8 C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.952(3) .
Cu1 O1 1.962(3) .
Cu1 O16 1.968(2) .
Cu1 O21 1.970(2) 3_556
Cu1 O25 2.146(2) .
Cu1 Cu2 2.6116(6) .
Cu2 O15 1.949(2) .
Cu2 O22 1.955(2) 3_556
Cu2 O17 1.969(2) .
Cu2 O2 1.983(2) .
Cu2 O26 2.164(3) .
Cu3 O24 1.955(3) 3_556
Cu3 O5 1.957(2) .
Cu3 O3 1.960(2) .
Cu3 O20 1.961(2) 3_556
Cu3 O28 2.158(2) .
Cu3 Cu4 2.6053(6) .
Cu4 O6 1.947(2) .
Cu4 O23 1.961(2) 3_556
Cu4 O19 1.963(2) 3_556
Cu4 O4 1.964(2) .
Cu4 O27 2.160(3) .
Cu5 O10 1.960(3) .
Cu5 O14 1.961(2) .
Cu5 O12 1.971(3) .
Cu5 O8 1.978(2) .
Cu5 O29 2.210(3) .
Cu5 Cu6 2.6213(6) .
Cu6 O11 1.946(3) .
Cu6 O7 1.952(2) .
Cu6 O13 1.962(2) .
Cu6 O9 1.963(3) .
Cu6 O30 2.154(3) .
O1 C1 1.275(4) .
O2 C1 1.266(4) .
O3 C10 1.271(4) .
O4 C10 1.256(4) .
O5 C43 1.275(4) .
O6 C43 1.272(4) .
O7 C52 1.255(4) .
O8 C52 1.272(4) .
O9 C71 1.246(4) .
O10 C71 1.263(4) .
O11 C24 1.274(4) .
O12 C24 1.250(4) .
O13 C57 1.268(4) .
O14 C57 1.259(4) .
O15 C15 1.260(4) .
O16 C15 1.256(4) .
O17 C29 1.269(4) .
O18 C29 1.264(4) .
O19 C66 1.271(4) .
O19 Cu4 1.963(2) 3_556
O20 C66 1.259(4) .
O20 Cu3 1.961(2) 3_556
O21 C80 1.254(4) .
O21 Cu1 1.970(2) 3_556
O22 C80 1.241(5) .
O22 Cu2 1.955(2) 3_556
O23 C38 1.260(4) .
O23 Cu4 1.961(2) 3_556
O24 C38 1.261(4) .
O24 Cu3 1.955(3) 3_556
O25 C85 1.389(8) .
O25 H25B 0.9400 .
O26 C87 1.22(2) .
O26 H26A 0.9499 .
O27 C93 1.216(15) .
O27 H27A 0.9400 .
O28 C90 1.236(4) .
O29 C95 1.250(7) .
O30 C99 1.217(7) .
N1 C6 1.369(5) .
N1 C5 1.377(5) .
N1 H1A 0.8700 .
N2 C19 1.380(5) .
N2 C20 1.385(5) .
N2 H2A 0.8700 .
N3 C34 1.381(5) .
N3 C33 1.394(5) .
N3 H3B 0.8700 .
N4 C47 1.357(5) .
N4 C48 1.380(5) .
N4 H4B 0.8700 .
N5 C62 1.374(5) .
N5 C61 1.382(5) .
N5 H5A 0.8700 .
N6 C90 1.310(5) .
N6 C92 1.433(7) .
N6 C91 1.445(6) .
N7 C97 1.512(12) .
N7 C95 1.577(12) .
N7 C98 1.690(15) .
N8 C99 1.360(9) .
N8 C102 1.532(12) .
N8 C101 1.536(14) .
N28 C75 1.361(6) .
N28 C76 1.366(6) .
N28 H28B 0.8700 .
C1 C2 1.487(5) .
C2 C14 1.386(5) .
C2 C3 1.401(5) .
C3 C4 1.381(6) .
C3 H3A 0.9400 .
C4 C5 1.402(6) .
C4 H4A 0.9400 .
C5 C13 1.431(5) .
C6 C7 1.401(5) .
C6 C12 1.406(5) .
C7 C8 1.378(5) .
C7 H7A 0.9400 .
C8 C9 1.392(5) .
C8 H8A 0.9400 .
C9 C11 1.386(5) .
C9 C10 1.507(5) .
C11 C12 1.400(5) .
C11 H11A 0.9400 .
C12 C13 1.446(5) .
C13 C14 1.394(5) .
C14 H14A 0.9400 .
C15 C16 1.499(5) .
C16 C17 1.381(5) .
C16 C28 1.383(5) .
C17 C18 1.400(6) .
C17 H17A 0.9400 .
C18 C19 1.362(6) .
C18 H18A 0.9400 .
C19 C27 1.420(5) .
C20 C21 1.379(6) .
C20 C26 1.415(5) .
C21 C22 1.378(6) .
C21 H21A 0.9400 .
C22 C23 1.414(5) .
C22 H22A 0.9400 .
C23 C25 1.352(5) .
C23 C24 1.487(5) .
C25 C26 1.394(5) .
C25 H25A 0.9400 .
C26 C27 1.436(5) .
C27 C28 1.396(5) .
C28 H28A 0.9400 .
C29 C30 1.476(5) .
C30 C42 1.399(5) .
C30 C31 1.406(5) .
C31 C32 1.389(5) .
C31 H31A 0.9400 .
C32 C33 1.375(5) .
C32 H32A 0.9400 .
C33 C41 1.429(5) .
C34 C35 1.394(6) .
C34 C40 1.409(6) .
C35 C36 1.367(6) .
C35 H35A 0.9400 .
C36 C37 1.417(6) .
C36 H36A 0.9400 .
C37 C39 1.383(5) .
C37 C38 1.490(5) .
C39 C40 1.388(5) .
C39 H39A 0.9400 .
C40 C41 1.450(5) .
C41 C42 1.373(5) .
C42 H42A 0.9400 .
C43 C44 1.490(5) .
C44 C56 1.383(5) .
C44 C45 1.406(5) .
C45 C46 1.383(5) .
C45 H45A 0.9400 .
C46 C47 1.397(5) .
C46 H46A 0.9400 .
C47 C55 1.406(5) .
C48 C49 1.379(5) .
C48 C54 1.395(5) .
C49 C50 1.383(5) .
C49 H49A 0.9400 .
C50 C51 1.410(5) .
C50 H50A 0.9400 .
C51 C53 1.385(5) .
C51 C52 1.487(5) .
C53 C54 1.385(5) .
C53 H53A 0.9400 .
C54 C55 1.466(5) .
C55 C56 1.389(5) .
C56 H56A 0.9400 .
C57 C58 1.472(5) .
C58 C70 1.383(5) .
C58 C59 1.419(5) .
C59 C60 1.385(5) .
C59 H59A 0.9400 .
C60 C61 1.377(5) .
C60 H60A 0.9400 .
C61 C69 1.417(5) .
C62 C63 1.389(5) .
C62 C68 1.404(5) .
C63 C64 1.332(6) .
C63 H63A 0.9400 .
C64 C65 1.415(5) .
C64 H64A 0.9400 .
C65 C67 1.388(5) .
C65 C66 1.487(5) .
C67 C68 1.403(5) .
C67 H67A 0.9400 .
C68 C69 1.463(5) .
C69 C70 1.368(5) .
C70 H70A 0.9400 .
C71 C72 1.482(5) .
C72 C84 1.407(5) .
C72 C73 1.418(5) .
C73 C74 1.363(6) .
C73 H73A 0.9400 .
C74 C75 1.382(6) .
C74 H74A 0.9400 .
C75 C83 1.422(6) .
C76 C77 1.393(7) .
C76 C82 1.419(6) .
C77 C78 1.381(7) .
C77 H77A 0.9400 .
C78 C79 1.381(6) .
C78 H78A 0.9400 .
C79 C81 1.396(5) .
C79 C80 1.519(5) .
C81 C82 1.379(5) .
C81 H81A 0.9400 .
C82 C83 1.427(6) .
C83 C84 1.398(5) .
C84 H84A 0.9400 .
C85 C86 1.425(14) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C86 H86C 0.9700 .
C87 C88 1.533(19) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C88 H88C 0.9700 .
C89 C90 1.510(7) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C89 H89C 0.9700 .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C91 H91C 0.9700 .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C92 H92C 0.9700 .
C93 C94 1.59(4) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C94 H94C 0.9700 .
C95 C96 1.296(10) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C96 H96C 0.9700 .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C97 H97C 0.9700 .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C98 H98C 0.9700 .
C99 C100 1.487(10) .
C100 H10A 0.9700 .
C100 H10B 0.9700 .
C100 H10C 0.9700 .
C101 H10D 0.9700 .
C101 H10E 0.9700 .
C101 H10F 0.9700 .
C102 H10G 0.9700 .
C102 H10H 0.9700 .
C102 H10I 0.9700 .
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
O18 Cu1 Cu2 O15 -95.83(11) . .
O1 Cu1 Cu2 O15 85.58(11) . .
O16 Cu1 Cu2 O15 -5.24(11) . .
O21 Cu1 Cu2 O15 172.11(11) 3_556 .
O25 Cu1 Cu2 O15 40.8(18) . .
O18 Cu1 Cu2 O22 85.99(11) . 3_556
O1 Cu1 Cu2 O22 -92.60(11) . 3_556
O16 Cu1 Cu2 O22 176.58(11) . 3_556
O21 Cu1 Cu2 O22 -6.07(12) 3_556 3_556
O25 Cu1 Cu2 O22 -137.4(18) . 3_556
O18 Cu1 Cu2 O17 -4.52(11) . .
O1 Cu1 Cu2 O17 176.89(11) . .
O16 Cu1 Cu2 O17 86.07(11) . .
O21 Cu1 Cu2 O17 -96.58(12) 3_556 .
O25 Cu1 Cu2 O17 132.1(18) . .
O18 Cu1 Cu2 O2 173.58(11) . .
O1 Cu1 Cu2 O2 -5.01(11) . .
O16 Cu1 Cu2 O2 -95.83(11) . .
O21 Cu1 Cu2 O2 81.52(12) 3_556 .
O25 Cu1 Cu2 O2 -49.8(18) . .
O18 Cu1 Cu2 O26 2.4(11) . .
O1 Cu1 Cu2 O26 -176.2(10) . .
O16 Cu1 Cu2 O26 93.0(11) . .
O21 Cu1 Cu2 O26 -89.7(11) 3_556 .
O25 Cu1 Cu2 O26 139(2) . .
O24 Cu3 Cu4 O6 87.32(12) 3_556 .
O5 Cu3 Cu4 O6 -2.38(11) . .
O3 Cu3 Cu4 O6 -93.76(11) . .
O20 Cu3 Cu4 O6 177.88(11) 3_556 .
O28 Cu3 Cu4 O6 -11.6(6) . .
O24 Cu3 Cu4 O23 -2.38(11) 3_556 3_556
O5 Cu3 Cu4 O23 -92.08(11) . 3_556
O3 Cu3 Cu4 O23 176.54(11) . 3_556
O20 Cu3 Cu4 O23 88.18(11) 3_556 3_556
O28 Cu3 Cu4 O23 -101.3(6) . 3_556
O24 Cu3 Cu4 O19 -93.11(11) 3_556 3_556
O5 Cu3 Cu4 O19 177.18(11) . 3_556
O3 Cu3 Cu4 O19 85.81(11) . 3_556
O20 Cu3 Cu4 O19 -2.55(11) 3_556 3_556
O28 Cu3 Cu4 O19 168.0(6) . 3_556
O24 Cu3 Cu4 O4 177.41(11) 3_556 .
O5 Cu3 Cu4 O4 87.70(11) . .
O3 Cu3 Cu4 O4 -3.67(11) . .
O20 Cu3 Cu4 O4 -92.03(11) 3_556 .
O28 Cu3 Cu4 O4 78.5(6) . .
O24 Cu3 Cu4 O27 -152.7(9) 3_556 .
O5 Cu3 Cu4 O27 117.6(9) . .
O3 Cu3 Cu4 O27 26.2(9) . .
O20 Cu3 Cu4 O27 -62.1(9) 3_556 .
O28 Cu3 Cu4 O27 108.4(11) . .
O10 Cu5 Cu6 O11 173.17(11) . .
O14 Cu5 Cu6 O11 85.37(11) . .
O12 Cu5 Cu6 O11 -3.97(11) . .
O8 Cu5 Cu6 O11 -93.87(12) . .
O29 Cu5 Cu6 O11 -90.0(11) . .
O10 Cu5 Cu6 O7 -96.76(12) . .
O14 Cu5 Cu6 O7 175.45(11) . .
O12 Cu5 Cu6 O7 86.11(11) . .
O8 Cu5 Cu6 O7 -3.79(12) . .
O29 Cu5 Cu6 O7 0.0(11) . .
O10 Cu5 Cu6 O13 82.55(12) . .
O14 Cu5 Cu6 O13 -5.24(12) . .
O12 Cu5 Cu6 O13 -94.58(12) . .
O8 Cu5 Cu6 O13 175.51(12) . .
O29 Cu5 Cu6 O13 179(100) . .
O10 Cu5 Cu6 O9 -6.32(11) . .
O14 Cu5 Cu6 O9 -94.11(11) . .
O12 Cu5 Cu6 O9 176.55(11) . .
O8 Cu5 Cu6 O9 86.64(12) . .
O29 Cu5 Cu6 O9 90.5(11) . .
O10 Cu5 Cu6 O30 113(2) . .
O14 Cu5 Cu6 O30 26(2) . .
O12 Cu5 Cu6 O30 -64(2) . .
O8 Cu5 Cu6 O30 -154(2) . .
O29 Cu5 Cu6 O30 -150(3) . .
O18 Cu1 O1 C1 -0.6(11) . .
O16 Cu1 O1 C1 94.4(3) . .
O21 Cu1 O1 C1 -70.9(3) 3_556 .
O25 Cu1 O1 C1 -170.8(3) . .
Cu2 Cu1 O1 C1 10.9(3) . .
O15 Cu2 O2 C1 -84.8(3) . .
O22 Cu2 O2 C1 87.8(3) 3_556 .
O17 Cu2 O2 C1 8.3(6) . .
O26 Cu2 O2 C1 179.7(3) . .
Cu1 Cu2 O2 C1 0.7(3) . .
O24 Cu3 O3 C10 9.5(8) 3_556 .
O5 Cu3 O3 C10 -79.9(3) . .
O20 Cu3 O3 C10 89.4(3) 3_556 .
O28 Cu3 O3 C10 -169.7(3) . .
Cu4 Cu3 O3 C10 3.6(3) . .
O6 Cu4 O4 C10 91.3(3) . .
O23 Cu4 O4 C10 6.2(8) 3_556 .
O19 Cu4 O4 C10 -78.7(3) 3_556 .
O27 Cu4 O4 C10 -172.0(3) . .
Cu3 Cu4 O4 C10 5.1(3) . .
O24 Cu3 O5 C43 -80.6(3) 3_556 .
O3 Cu3 O5 C43 88.9(3) . .
O20 Cu3 O5 C43 5.3(8) 3_556 .
O28 Cu3 O5 C43 -177.2(3) . .
Cu4 Cu3 O5 C43 3.9(3) . .
O23 Cu4 O6 C43 86.8(3) 3_556 .
O19 Cu4 O6 C43 -0.7(8) 3_556 .
O4 Cu4 O6 C43 -82.6(3) . .
O27 Cu4 O6 C43 -173.1(3) . .
Cu3 Cu4 O6 C43 1.8(3) . .
O11 Cu6 O7 C52 86.6(3) . .
O13 Cu6 O7 C52 0.5(9) . .
O9 Cu6 O7 C52 -80.3(3) . .
O30 Cu6 O7 C52 -176.5(3) . .
Cu5 Cu6 O7 C52 4.7(3) . .
O10 Cu5 O8 C52 87.3(3) . .
O14 Cu5 O8 C52 0.9(7) . .
O12 Cu5 O8 C52 -82.7(3) . .
O29 Cu5 O8 C52 -175.5(3) . .
Cu6 Cu5 O8 C52 4.2(3) . .
O11 Cu6 O9 C71 8.3(7) . .
O7 Cu6 O9 C71 98.0(3) . .
O13 Cu6 O9 C71 -72.7(3) . .
O30 Cu6 O9 C71 -167.2(3) . .
Cu5 Cu6 O9 C71 10.6(3) . .
O14 Cu5 O10 C71 90.2(3) . .
O12 Cu5 O10 C71 20.9(8) . .
O8 Cu5 O10 C71 -76.9(3) . .
O29 Cu5 O10 C71 -170.9(3) . .
Cu6 Cu5 O10 C71 4.4(3) . .
O7 Cu6 O11 C24 -84.3(3) . .
O13 Cu6 O11 C24 86.3(3) . .
O9 Cu6 O11 C24 5.5(7) . .
O30 Cu6 O11 C24 -179.0(3) . .
Cu5 Cu6 O11 C24 3.2(3) . .
O10 Cu5 O12 C24 -10.2(8) . .
O14 Cu5 O12 C24 -79.3(3) . .
O8 Cu5 O12 C24 87.8(3) . .
O29 Cu5 O12 C24 -178.5(3) . .
Cu6 Cu5 O12 C24 6.2(3) . .
O11 Cu6 O13 C57 -77.3(3) . .
O7 Cu6 O13 C57 8.7(9) . .
O9 Cu6 O13 C57 89.7(3) . .
O30 Cu6 O13 C57 -174.2(3) . .
Cu5 Cu6 O13 C57 4.5(3) . .
O10 Cu5 O14 C57 -75.6(3) . .
O12 Cu5 O14 C57 94.9(3) . .
O8 Cu5 O14 C57 11.4(7) . .
O29 Cu5 O14 C57 -172.3(3) . .
Cu6 Cu5 O14 C57 8.0(3) . .
O22 Cu2 O15 C15 17.5(10) 3_556 .
O17 Cu2 O15 C15 -78.0(3) . .
O2 Cu2 O15 C15 87.5(3) . .
O26 Cu2 O15 C15 -169.1(3) . .
Cu1 Cu2 O15 C15 4.1(3) . .
O18 Cu1 O16 C15 95.3(3) . .
O1 Cu1 O16 C15 -77.7(3) . .
O21 Cu1 O16 C15 -1.8(6) 3_556 .
O25 Cu1 O16 C15 -169.9(3) . .
Cu2 Cu1 O16 C15 8.3(3) . .
O15 Cu2 O17 C29 91.2(3) . .
O22 Cu2 O17 C29 -80.9(3) 3_556 .
O2 Cu2 O17 C29 -1.7(6) . .
O26 Cu2 O17 C29 -173.4(3) . .
Cu1 Cu2 O17 C29 5.8(3) . .
O1 Cu1 O18 C29 16.5(11) . .
O16 Cu1 O18 C29 -78.5(3) . .
O21 Cu1 O18 C29 86.5(3) 3_556 .
O25 Cu1 O18 C29 -173.3(3) . .
Cu2 Cu1 O18 C29 5.0(3) . .
O18 Cu1 O25 C85 11.3(7) . .
O1 Cu1 O25 C85 -169.9(7) . .
O16 Cu1 O25 C85 -79.4(7) . .
O21 Cu1 O25 C85 103.7(7) 3_556 .
Cu2 Cu1 O25 C85 -125.2(18) . .
O15 Cu2 O26 C87 86(3) . .
O22 Cu2 O26 C87 -95(3) 3_556 .
O17 Cu2 O26 C87 -4(3) . .
O2 Cu2 O26 C87 178(3) . .
Cu1 Cu2 O26 C87 -11(3) . .
O6 Cu4 O27 C93 -33.8(17) . .
O23 Cu4 O27 C93 56.7(17) 3_556 .
O19 Cu4 O27 C93 147.5(17) 3_556 .
O4 Cu4 O27 C93 -123.6(17) . .
Cu3 Cu4 O27 C93 -153.3(18) . .
O24 Cu3 O28 C90 142.2(4) 3_556 .
O5 Cu3 O28 C90 -128.7(4) . .
O3 Cu3 O28 C90 -37.9(4) . .
O20 Cu3 O28 C90 50.8(4) 3_556 .
Cu4 Cu3 O28 C90 -119.6(6) . .
O10 Cu5 O29 C95 36.5(8) . .
O14 Cu5 O29 C95 124.9(8) . .
O12 Cu5 O29 C95 -145.6(8) . .
O8 Cu5 O29 C95 -56.0(8) . .
Cu6 Cu5 O29 C95 -59.8(14) . .
O11 Cu6 O30 C99 -143.6(7) . .
O7 Cu6 O30 C99 126.2(7) . .
O13 Cu6 O30 C99 -53.4(7) . .
O9 Cu6 O30 C99 35.4(7) . .
Cu5 Cu6 O30 C99 -84(3) . .
Cu2 O2 C1 O1 7.9(5) . .
Cu2 O2 C1 C2 -172.0(2) . .
Cu1 O1 C1 O2 -14.4(5) . .
Cu1 O1 C1 C2 165.5(3) . .
O2 C1 C2 C14 -1.8(6) . .
O1 C1 C2 C14 178.2(4) . .
O2 C1 C2 C3 175.3(4) . .
O1 C1 C2 C3 -4.6(6) . .
C14 C2 C3 C4 0.3(7) . .
C1 C2 C3 C4 -176.8(4) . .
C2 C3 C4 C5 -0.7(7) . .
C6 N1 C5 C4 -179.8(5) . .
C6 N1 C5 C13 0.2(6) . .
C3 C4 C5 N1 -179.9(5) . .
C3 C4 C5 C13 0.1(8) . .
C5 N1 C6 C7 -179.2(5) . .
C5 N1 C6 C12 0.0(5) . .
N1 C6 C7 C8 178.9(5) . .
C12 C6 C7 C8 -0.3(7) . .
C6 C7 C8 C9 0.1(6) . .
C7 C8 C9 C11 0.9(6) . .
C7 C8 C9 C10 -177.3(4) . .
Cu4 O4 C10 O3 -4.1(5) . .
Cu4 O4 C10 C9 177.4(2) . .
Cu3 O3 C10 O4 -0.9(5) . .
Cu3 O3 C10 C9 177.6(2) . .
C11 C9 C10 O4 5.3(5) . .
C8 C9 C10 O4 -176.4(3) . .
C11 C9 C10 O3 -173.3(3) . .
C8 C9 C10 O3 5.0(5) . .
C8 C9 C11 C12 -1.8(6) . .
C10 C9 C11 C12 176.5(3) . .
C9 C11 C12 C6 1.6(6) . .
C9 C11 C12 C13 -177.9(4) . .
N1 C6 C12 C11 -179.9(4) . .
C7 C6 C12 C11 -0.5(6) . .
N1 C6 C12 C13 -0.3(5) . .
C7 C6 C12 C13 179.1(4) . .
N1 C5 C13 C14 -179.2(4) . .
C4 C5 C13 C14 0.8(7) . .
N1 C5 C13 C12 -0.3(5) . .
C4 C5 C13 C12 179.7(5) . .
C11 C12 C13 C14 -1.5(9) . .
C6 C12 C13 C14 178.9(5) . .
C11 C12 C13 C5 179.9(4) . .
C6 C12 C13 C5 0.4(5) . .
C3 C2 C14 C13 0.6(6) . .
C1 C2 C14 C13 177.7(4) . .
C5 C13 C14 C2 -1.2(6) . .
C12 C13 C14 C2 -179.6(5) . .
Cu1 O16 C15 O15 -8.3(5) . .
Cu1 O16 C15 C16 172.3(2) . .
Cu2 O15 C15 O16 1.0(5) . .
Cu2 O15 C15 C16 -179.5(2) . .
O16 C15 C16 C17 -5.7(5) . .
O15 C15 C16 C17 174.8(3) . .
O16 C15 C16 C28 177.7(3) . .
O15 C15 C16 C28 -1.8(5) . .
C28 C16 C17 C18 -1.8(6) . .
C15 C16 C17 C18 -178.4(4) . .
C16 C17 C18 C19 2.2(6) . .
C17 C18 C19 N2 178.0(4) . .
C17 C18 C19 C27 -2.1(6) . .
C20 N2 C19 C18 179.6(4) . .
C20 N2 C19 C27 -0.2(4) . .
C19 N2 C20 C21 178.7(4) . .
C19 N2 C20 C26 -0.2(4) . .
N2 C20 C21 C22 -179.1(4) . .
C26 C20 C21 C22 -0.2(6) . .
C20 C21 C22 C23 0.4(7) . .
C21 C22 C23 C25 -0.6(6) . .
C21 C22 C23 C24 -179.4(4) . .
Cu5 O12 C24 O11 -6.0(5) . .
Cu5 O12 C24 C23 175.7(2) . .
Cu6 O11 C24 O12 0.7(5) . .
Cu6 O11 C24 C23 179.0(2) . .
C25 C23 C24 O12 179.2(3) . .
C22 C23 C24 O12 -1.9(5) . .
C25 C23 C24 O11 0.8(5) . .
C22 C23 C24 O11 179.6(4) . .
C22 C23 C25 C26 0.6(6) . .
C24 C23 C25 C26 179.4(3) . .
C23 C25 C26 C20 -0.4(5) . .
C23 C25 C26 C27 177.8(4) . .
C21 C20 C26 C25 0.2(6) . .
N2 C20 C26 C25 179.3(3) . .
C21 C20 C26 C27 -178.5(4) . .
N2 C20 C26 C27 0.6(4) . .
C18 C19 C27 C28 1.8(6) . .
N2 C19 C27 C28 -178.4(3) . .
C18 C19 C27 C26 -179.2(4) . .
N2 C19 C27 C26 0.6(4) . .
C25 C26 C27 C28 -0.4(8) . .
C20 C26 C27 C28 178.0(4) . .
C25 C26 C27 C19 -179.1(4) . .
C20 C26 C27 C19 -0.7(4) . .
C17 C16 C28 C27 1.4(6) . .
C15 C16 C28 C27 178.0(3) . .
C19 C27 C28 C16 -1.4(5) . .
C26 C27 C28 C16 -180.0(4) . .
Cu1 O18 C29 O17 -2.3(5) . .
Cu1 O18 C29 C30 178.0(2) . .
Cu2 O17 C29 O18 -4.0(5) . .
Cu2 O17 C29 C30 175.8(2) . .
O18 C29 C30 C42 175.8(3) . .
O17 C29 C30 C42 -4.0(5) . .
O18 C29 C30 C31 -6.1(5) . .
O17 C29 C30 C31 174.1(3) . .
C42 C30 C31 C32 -0.2(6) . .
C29 C30 C31 C32 -178.4(4) . .
C30 C31 C32 C33 1.1(6) . .
C31 C32 C33 N3 176.6(4) . .
C31 C32 C33 C41 -1.3(7) . .
C34 N3 C33 C32 -178.5(5) . .
C34 N3 C33 C41 -0.3(5) . .
C33 N3 C34 C35 178.3(6) . .
C33 N3 C34 C40 -1.0(6) . .
N3 C34 C35 C36 -178.2(6) . .
C40 C34 C35 C36 1.1(9) . .
C34 C35 C36 C37 -0.4(10) . .
C35 C36 C37 C39 0.2(9) . .
C35 C36 C37 C38 179.6(6) . .
Cu4 O23 C38 O24 1.9(6) 3_556 .
Cu4 O23 C38 C37 -179.0(3) 3_556 .
Cu3 O24 C38 O23 1.4(6) 3_556 .
Cu3 O24 C38 C37 -177.7(3) 3_556 .
C39 C37 C38 O23 1.9(6) . .
C36 C37 C38 O23 -177.6(5) . .
C39 C37 C38 O24 -178.9(4) . .
C36 C37 C38 O24 1.6(7) . .
C36 C37 C39 C40 -0.6(7) . .
C38 C37 C39 C40 180.0(4) . .
C37 C39 C40 C34 1.2(7) . .
C37 C39 C40 C41 176.0(5) . .
N3 C34 C40 C39 177.9(4) . .
C35 C34 C40 C39 -1.5(8) . .
N3 C34 C40 C41 1.9(6) . .
C35 C34 C40 C41 -177.5(5) . .
C32 C33 C41 C42 0.7(7) . .
N3 C33 C41 C42 -177.6(4) . .
C32 C33 C41 C40 179.8(4) . .
N3 C33 C41 C40 1.4(5) . .
C39 C40 C41 C42 1.6(9) . .
C34 C40 C41 C42 176.8(5) . .
C39 C40 C41 C33 -177.2(5) . .
C34 C40 C41 C33 -2.0(5) . .
C33 C41 C42 C30 0.1(6) . .
C40 C41 C42 C30 -178.6(4) . .
C31 C30 C42 C41 -0.4(6) . .
C29 C30 C42 C41 177.8(3) . .
Cu4 O6 C43 O5 0.6(5) . .
Cu4 O6 C43 C44 -178.4(2) . .
Cu3 O5 C43 O6 -3.9(5) . .
Cu3 O5 C43 C44 175.1(2) . .
O6 C43 C44 C56 -2.0(5) . .
O5 C43 C44 C56 178.9(3) . .
O6 C43 C44 C45 176.6(3) . .
O5 C43 C44 C45 -2.5(5) . .
C56 C44 C45 C46 1.2(6) . .
C43 C44 C45 C46 -177.4(4) . .
C44 C45 C46 C47 0.7(6) . .
C48 N4 C47 C46 178.7(4) . .
C48 N4 C47 C55 -0.2(4) . .
C45 C46 C47 N4 178.6(4) . .
C45 C46 C47 C55 -2.6(6) . .
C47 N4 C48 C49 178.6(4) . .
C47 N4 C48 C54 -0.2(4) . .
N4 C48 C49 C50 -178.9(4) . .
C54 C48 C49 C50 -0.2(6) . .
C48 C49 C50 C51 -1.5(6) . .
C49 C50 C51 C53 1.9(6) . .
C49 C50 C51 C52 -178.6(4) . .
Cu6 O7 C52 O8 -3.2(5) . .
Cu6 O7 C52 C51 178.5(2) . .
Cu5 O8 C52 O7 -2.0(6) . .
Cu5 O8 C52 C51 176.3(2) . .
C53 C51 C52 O7 -2.8(5) . .
C50 C51 C52 O7 177.7(4) . .
C53 C51 C52 O8 178.7(3) . .
C50 C51 C52 O8 -0.8(5) . .
C50 C51 C53 C54 -0.4(6) . .
C52 C51 C53 C54 -180.0(3) . .
C51 C53 C54 C48 -1.3(5) . .
C51 C53 C54 C55 178.8(4) . .
C49 C48 C54 C53 1.6(6) . .
N4 C48 C54 C53 -179.4(3) . .
C49 C48 C54 C55 -178.4(4) . .
N4 C48 C54 C55 0.5(4) . .
N4 C47 C55 C56 -178.4(3) . .
C46 C47 C55 C56 2.6(6) . .
N4 C47 C55 C54 0.5(4) . .
C46 C47 C55 C54 -178.5(3) . .
C53 C54 C55 C56 -2.0(7) . .
C48 C54 C55 C56 178.1(4) . .
C53 C54 C55 C47 179.3(4) . .
C48 C54 C55 C47 -0.6(4) . .
C45 C44 C56 C55 -1.3(5) . .
C43 C44 C56 C55 177.3(3) . .
C47 C55 C56 C44 -0.6(5) . .
C54 C55 C56 C44 -179.1(4) . .
Cu5 O14 C57 O13 -7.5(5) . .
Cu5 O14 C57 C58 171.5(2) . .
Cu6 O13 C57 O14 0.3(5) . .
Cu6 O13 C57 C58 -178.7(2) . .
O14 C57 C58 C70 176.3(3) . .
O13 C57 C58 C70 -4.6(5) . .
O14 C57 C58 C59 -5.7(5) . .
O13 C57 C58 C59 173.3(3) . .
C70 C58 C59 C60 1.6(6) . .
C57 C58 C59 C60 -176.5(3) . .
C58 C59 C60 C61 0.2(6) . .
C59 C60 C61 N5 -179.5(4) . .
C59 C60 C61 C69 -3.1(6) . .
C62 N5 C61 C60 176.5(4) . .
C62 N5 C61 C69 -0.2(4) . .
C61 N5 C62 C63 -178.8(4) . .
C61 N5 C62 C68 0.3(4) . .
N5 C62 C63 C64 -178.1(4) . .
C68 C62 C63 C64 2.9(7) . .
C62 C63 C64 C65 -1.8(7) . .
C63 C64 C65 C67 0.1(6) . .
C63 C64 C65 C66 179.2(4) . .
Cu3 O20 C66 O19 7.5(5) 3_556 .
Cu3 O20 C66 C65 -171.1(2) 3_556 .
Cu4 O19 C66 O20 -4.1(5) 3_556 .
Cu4 O19 C66 C65 174.5(2) 3_556 .
C67 C65 C66 O20 -174.0(3) . .
C64 C65 C66 O20 7.0(5) . .
C67 C65 C66 O19 7.3(5) . .
C64 C65 C66 O19 -171.7(3) . .
C64 C65 C67 C68 0.5(5) . .
C66 C65 C67 C68 -178.5(3) . .
C65 C67 C68 C62 0.6(5) . .
C65 C67 C68 C69 179.0(4) . .
N5 C62 C68 C67 178.4(3) . .
C63 C62 C68 C67 -2.4(6) . .
N5 C62 C68 C69 -0.3(4) . .
C63 C62 C68 C69 178.9(4) . .
C60 C61 C69 C70 4.3(5) . .
N5 C61 C69 C70 -178.7(3) . .
C60 C61 C69 C68 -177.0(3) . .
N5 C61 C69 C68 0.0(4) . .
C67 C68 C69 C70 0.1(7) . .
C62 C68 C69 C70 178.6(4) . .
C67 C68 C69 C61 -178.4(4) . .
C62 C68 C69 C61 0.2(4) . .
C61 C69 C70 C58 -2.4(5) . .
C68 C69 C70 C58 179.3(4) . .
C59 C58 C70 C69 -0.4(5) . .
C57 C58 C70 C69 177.6(3) . .
Cu6 O9 C71 O10 -11.1(5) . .
Cu6 O9 C71 C72 166.9(2) . .
Cu5 O10 C71 O9 2.5(5) . .
Cu5 O10 C71 C72 -175.5(2) . .
O9 C71 C72 C84 6.9(5) . .
O10 C71 C72 C84 -174.8(3) . .
O9 C71 C72 C73 -169.9(4) . .
O10 C71 C72 C73 8.3(5) . .
C84 C72 C73 C74 -2.3(7) . .
C71 C72 C73 C74 174.6(4) . .
C72 C73 C74 C75 0.4(8) . .
C76 N28 C75 C74 178.7(6) . .
C76 N28 C75 C83 -1.1(7) . .
C73 C74 C75 N28 -177.6(6) . .
C73 C74 C75 C83 2.1(8) . .
C75 N28 C76 C77 176.3(8) . .
C75 N28 C76 C82 2.9(7) . .
N28 C76 C77 C78 -175.9(7) . .
C82 C76 C77 C78 -3.2(11) . .
C76 C77 C78 C79 1.7(12) . .
C77 C78 C79 C81 0.4(10) . .
C77 C78 C79 C80 178.0(6) . .
Cu2 O22 C80 O21 13.4(6) 3_556 .
Cu2 O22 C80 C79 -165.4(3) 3_556 .
Cu1 O21 C80 O22 -5.5(6) 3_556 .
Cu1 O21 C80 C79 173.3(3) 3_556 .
C78 C79 C80 O22 167.9(5) . .
C81 C79 C80 O22 -14.5(6) . .
C78 C79 C80 O21 -11.0(7) . .
C81 C79 C80 O21 166.6(4) . .
C78 C79 C81 C82 -0.9(7) . .
C80 C79 C81 C82 -178.4(4) . .
C79 C81 C82 C76 -0.7(7) . .
C79 C81 C82 C83 179.6(5) . .
N28 C76 C82 C81 176.8(5) . .
C77 C76 C82 C81 2.8(10) . .
N28 C76 C82 C83 -3.5(7) . .
C77 C76 C82 C83 -177.4(7) . .
N28 C75 C83 C84 177.1(4) . .
C74 C75 C83 C84 -2.7(8) . .
N28 C75 C83 C82 -1.1(6) . .
C74 C75 C83 C82 179.1(5) . .
C81 C82 C83 C84 4.7(10) . .
C76 C82 C83 C84 -175.0(5) . .
C81 C82 C83 C75 -177.5(6) . .
C76 C82 C83 C75 2.8(6) . .
C75 C83 C84 C72 0.7(6) . .
C82 C83 C84 C72 178.3(5) . .
C73 C72 C84 C83 1.7(6) . .
C71 C72 C84 C83 -175.2(4) . .
Cu1 O25 C85 C86 75.1(10) . .
Cu2 O26 C87 C88 80(7) . .
Cu3 O28 C90 N6 142.0(3) . .
Cu3 O28 C90 C89 -41.3(7) . .
C92 N6 C90 O28 -5.0(7) . .
C91 N6 C90 O28 169.4(4) . .
C92 N6 C90 C89 178.1(6) . .
C91 N6 C90 C89 -7.4(8) . .
Cu4 O27 C93 C94 -42(3) . .
Cu5 O29 C95 C96 -19.1(19) . .
Cu5 O29 C95 N7 -170.0(4) . .
C97 N7 C95 O29 170.4(8) . .
C98 N7 C95 O29 -24.1(19) . .
C97 N7 C95 C96 13.8(13) . .
C98 N7 C95 C96 179.3(16) . .
Cu6 O30 C99 N8 -164.9(7) . .
Cu6 O30 C99 C100 9.5(14) . .
C102 N8 C99 O30 -1.6(16) . .
C101 N8 C99 O30 166.0(11) . .
C102 N8 C99 C100 -176.4(11) . .
C101 N8 C99 C100 -8.8(18) . .
