#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:17:55 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228078 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/15/7121563.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_7121563
loop_
_publ_author_name
'Omoto, Kenichiro'
'Hosono, Nobuhiko'
'Gochomori, Mika'
'Albrecht, Ken'
'Yamamoto, Kimihisa'
'Kitagawa, Susumu'
_publ_section_title
;
 Anisotropic convergence of dendritic macromolecules facilitated by a
 heteroleptic metal-organic polyhedron scaffold.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5209
_journal_page_last               5212
_journal_paper_doi               10.1039/c8cc02460j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C360 H198 Cu12 N18 O60'
_chemical_formula_sum            'C360 H198 Cu12 N18 O60'
_chemical_formula_weight         6498.16
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-03-02 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   32.3220(8)
_cell_length_b                   32.3220(8)
_cell_length_c                   78.505(3)
_cell_measurement_reflns_used    21431
_cell_measurement_temperature    93
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.91
_cell_volume                     71027(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       -108
_diffrn_reflns_number            215015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.771
_diffrn_reflns_theta_min         2.822
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19872.00
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.88
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     885
_refine_ls_number_reflns         23230
_refine_ls_number_restraints     820
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.3313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8612
_reflns_number_total             23230
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8cc02460j2.cif
_cod_data_source_block           Cu12IpG26L6
_cod_depositor_comments          'Adding full bibliography for 7121563.cif.'
_cod_database_code               7121563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z-1/2'
'-x, -x+y, -z-1/2'
'x-y, -y, -z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z-1/6'
'-x+2/3, -x+y+1/3, -z-1/6'
'x-y+2/3, -y+1/3, -z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'x-y+1/3, -y+2/3, -z+1/6'
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
N5 N 0.0214(5) 0.6560(6) 0.1294(2) 0.089(5) Uani 0.540(4) 1 d D U P A 1
C73 C -0.0064(4) 0.6126(4) 0.13714(18) 0.077(4) Uani 0.540(4) 1 d DG U P A 1
C74 C -0.0491(4) 0.5956(4) 0.1460(2) 0.089(5) Uani 0.540(4) 1 d G U P A 1
H74 H -0.062790 0.614743 0.147296 0.107 Uiso 0.540(4) 1 calc R U P A 1
C75 C -0.0712(4) 0.5499(4) 0.1530(2) 0.111(5) Uani 0.540(4) 1 d G U P A 1
H75 H -0.099791 0.538548 0.158916 0.133 Uiso 0.540(4) 1 calc R U P A 1
C76 C -0.0507(5) 0.5213(4) 0.1511(2) 0.111(6) Uani 0.540(4) 1 d G U P A 1
H76 H -0.065562 0.490753 0.155721 0.134 Uiso 0.540(4) 1 calc R U P A 1
C77 C -0.0081(5) 0.5383(5) 0.1422(2) 0.116(6) Uani 0.540(4) 1 d G U P A 1
H77 H 0.005667 0.519154 0.140906 0.139 Uiso 0.540(4) 1 calc R U P A 1
C78 C 0.0141(4) 0.5840(5) 0.13522(15) 0.105(5) Uani 0.540(4) 1 d G U P A 1
C79 C 0.0572(3) 0.6097(3) 0.12497(16) 0.104(5) Uani 0.540(4) 1 d G U P A 1
C80 C 0.0934(4) 0.6016(4) 0.11946(17) 0.123(6) Uani 0.540(4) 1 d G U P A 1
H80 H 0.091209 0.572182 0.121418 0.147 Uiso 0.540(4) 1 calc R U P A 1
C81 C 0.1329(4) 0.6374(5) 0.11101(17) 0.129(6) Uani 0.540(4) 1 d G U P A 1
H81 H 0.157088 0.632041 0.107321 0.155 Uiso 0.540(4) 1 calc R U P A 1
C82 C 0.1361(4) 0.6814(4) 0.10808(16) 0.120(5) Uani 0.540(4) 1 d G U P A 1
H82 H 0.162510 0.705385 0.102431 0.144 Uiso 0.540(4) 1 calc R U P A 1
C83 C 0.0999(4) 0.6895(3) 0.11360(17) 0.108(6) Uani 0.540(4) 1 d G U P A 1
H83 H 0.102055 0.718869 0.111637 0.129 Uiso 0.540(4) 1 calc R U P A 1
C84 C 0.0604(3) 0.6536(4) 0.12204(16) 0.089(5) Uani 0.540(4) 1 d DG U P A 1
C25 C -0.0199(9) 0.7586(6) 0.12345(19) 0.086(5) Uani 0.540(4) 1 d DG U P A 1
C26 C -0.0129(8) 0.7447(6) 0.13944(17) 0.087(5) Uani 0.540(4) 1 d DG U P A 1
C27 C -0.0003(8) 0.7095(7) 0.1409(2) 0.108(7) Uani 0.540(4) 1 d G U P A 1
H27 H 0.004406 0.700202 0.151584 0.130 Uiso 0.540(4) 1 calc R U P A 1
C28 C 0.0052(9) 0.6882(7) 0.1263(3) 0.123(8) Uani 0.540(4) 1 d G U P A 1
C29 C -0.0018(10) 0.7021(8) 0.1103(3) 0.138(8) Uani 0.540(4) 1 d G U P A 1
H29 H 0.001906 0.687905 0.100609 0.166 Uiso 0.540(4) 1 calc R U P A 1
C30 C -0.0144(9) 0.7373(7) 0.10890(18) 0.124(8) Uani 0.540(4) 1 d G U P A 1
H30 H -0.019093 0.746594 0.098198 0.149 Uiso 0.540(4) 1 calc R U P A 1
C31 C -0.0248(5) 0.8077(5) 0.14288(9) 0.079(4) Uani 0.540(4) 1 d DG U P A 1
C32 C -0.0148(5) 0.7766(4) 0.15178(12) 0.070(3) Uani 0.540(4) 1 d G U P A 1
C33 C -0.0104(4) 0.7796(4) 0.16941(12) 0.076(4) Uani 0.540(4) 1 d G U P A 1
H33 H -0.003725 0.758788 0.175359 0.091 Uiso 0.540(4) 1 calc R U P A 1
C34 C -0.0161(4) 0.8139(4) 0.17815(9) 0.071(3) Uani 0.540(4) 1 d G U P A 1
C35 C -0.0261(5) 0.8450(4) 0.16926(12) 0.084(4) Uani 0.540(4) 1 d G U P A 1
H35 H -0.029945 0.867908 0.175113 0.101 Uiso 0.540(4) 1 calc R U P A 1
C50 C -0.0305(6) 0.8419(5) 0.15163(12) 0.091(5) Uani 0.540(4) 1 d G U P A 1
H50 H -0.037167 0.862786 0.145680 0.109 Uiso 0.540(4) 1 calc R U P A 1
N1 N -0.0222(8) 0.8021(7) 0.12556(19) 0.075(5) Uani 0.540(4) 1 d D U P A 1
N6 N -0.0091(4) 0.8200(4) 0.19561(11) 0.086(3) Uani 0.540(4) 1 d D U P A 1
C85 C -0.0321(3) 0.7858(3) 0.20782(8) 0.079(3) Uani 0.540(4) 1 d DG U P A 1
C86 C -0.0702(3) 0.7395(3) 0.20610(8) 0.111(4) Uani 0.540(4) 1 d G U P A 1
H86 H -0.082733 0.727667 0.195366 0.133 Uiso 0.540(4) 1 calc R U P A 1
C87 C -0.0896(3) 0.7109(2) 0.22041(11) 0.147(7) Uani 0.540(4) 1 d G U P A 1
H87 H -0.115168 0.679897 0.219258 0.176 Uiso 0.540(4) 1 calc R U P A 1
C88 C -0.0709(3) 0.7285(3) 0.23645(9) 0.079(3) Uani 0.540(4) 1 d G U P A 1
H88 H -0.083939 0.709381 0.246030 0.095 Uiso 0.540(4) 1 calc R U P A 1
C89 C -0.0328(3) 0.7748(3) 0.23818(8) 0.094(3) Uani 0.540(4) 1 d G U P A 1
H89 H -0.020275 0.786636 0.248910 0.112 Uiso 0.540(4) 1 calc R U P A 1
C90 C -0.0134(2) 0.8034(2) 0.22386(10) 0.082(3) Uani 0.540(4) 1 d G U P A 1
C91 C 0.0258(3) 0.8507(3) 0.22155(11) 0.079(3) Uani 0.540(4) 1 d G U P A 1
C92 C 0.0595(4) 0.8861(4) 0.23209(8) 0.101(5) Uani 0.540(4) 1 d G U P A 1
H92 H 0.059132 0.880767 0.243742 0.121 Uiso 0.540(4) 1 calc R U P A 1
C93 C 0.0939(4) 0.9295(3) 0.22520(12) 0.149(8) Uani 0.540(4) 1 d G U P A 1
H93 H 0.116409 0.953131 0.232246 0.179 Uiso 0.540(4) 1 calc R U P A 1
C94 C 0.0945(4) 0.9375(3) 0.20778(12) 0.159(8) Uani 0.540(4) 1 d G U P A 1
H94 H 0.117427 0.966460 0.203172 0.191 Uiso 0.540(4) 1 calc R U P A 1
C95 C 0.0608(4) 0.9021(4) 0.19725(8) 0.126(6) Uani 0.540(4) 1 d G U P A 1
H95 H 0.061169 0.907424 0.185592 0.151 Uiso 0.540(4) 1 calc R U P A 1
C96 C 0.0264(3) 0.8587(3) 0.20413(10) 0.075(3) Uani 0.540(4) 1 d DG U P A 1
C36 C 0.0427(3) 0.6531(4) 0.11869(14) 0.064(4) Uani 0.460(4) 1 d G U P A 2
C37 C 0.0809(4) 0.6898(3) 0.10998(14) 0.064(3) Uani 0.460(4) 1 d G U P A 2
H37 H 0.083831 0.719871 0.109400 0.076 Uiso 0.460(4) 1 calc R U P A 2
C38 C 0.1146(3) 0.6814(3) 0.10215(13) 0.066(3) Uani 0.460(4) 1 d G U P A 2
H38 H 0.140117 0.705971 0.096327 0.079 Uiso 0.460(4) 1 calc R U P A 2
C39 C 0.1101(4) 0.6364(4) 0.10302(12) 0.078(4) Uani 0.460(4) 1 d G U P A 2
H39 H 0.132687 0.630855 0.097782 0.093 Uiso 0.460(4) 1 calc R U P A 2
C40 C 0.0719(4) 0.5997(3) 0.11173(14) 0.075(4) Uani 0.460(4) 1 d G U P A 2
H40 H 0.068971 0.569639 0.112312 0.090 Uiso 0.460(4) 1 calc R U P A 2
C41 C 0.0382(3) 0.6081(3) 0.11956(15) 0.081(4) Uani 0.460(4) 1 d G U P A 2
C42 C -0.0045(5) 0.5787(7) 0.13039(19) 0.092(5) Uani 0.460(4) 1 d G U P A 2
C43 C -0.0269(7) 0.5316(6) 0.1360(3) 0.134(8) Uani 0.460(4) 1 d G U P A 2
H43 H -0.014017 0.512308 0.133297 0.161 Uiso 0.460(4) 1 calc R U P A 2
C44 C -0.0685(7) 0.5133(6) 0.1456(3) 0.167(11) Uani 0.460(4) 1 d G U P A 2
H44 H -0.083486 0.481781 0.149322 0.200 Uiso 0.460(4) 1 calc R U P A 2
C45 C -0.0878(5) 0.5421(9) 0.1496(3) 0.175(12) Uani 0.460(4) 1 d G U P A 2
H45 H -0.115603 0.529863 0.156016 0.210 Uiso 0.460(4) 1 calc R U P A 2
C46 C -0.0654(6) 0.5892(8) 0.1440(3) 0.123(8) Uani 0.460(4) 1 d G U P A 2
H46 H -0.078251 0.608473 0.146686 0.147 Uiso 0.460(4) 1 calc R U P A 2
C47 C -0.0238(5) 0.6075(6) 0.1344(2) 0.084(5) Uani 0.460(4) 1 d G U P A 2
N2 N 0.0045(6) 0.6532(8) 0.1277(3) 0.076(4) Uani 0.460(4) 1 d . U P A 2
N3 N -0.0335(4) 0.8330(4) 0.19272(13) 0.069(3) Uani 0.460(4) 1 d . U P A 2
C48 C -0.0708(3) 0.8308(3) 0.20122(10) 0.077(3) Uani 0.460(4) 1 d G U P A 2
C49 C -0.1180(3) 0.8112(4) 0.19601(10) 0.101(5) Uani 0.460(4) 1 d G U P A 2
H49 H -0.127135 0.797528 0.185247 0.122 Uiso 0.460(4) 1 calc R U P A 2
C51 C -0.1515(3) 0.8120(4) 0.20687(13) 0.118(5) Uani 0.460(4) 1 d G U P A 2
H51 H -0.183144 0.798841 0.203379 0.141 Uiso 0.460(4) 1 calc R U P A 2
C52 C -0.1379(3) 0.8323(4) 0.22295(12) 0.133(6) Uani 0.460(4) 1 d G U P A 2
H52 H -0.160331 0.832863 0.230221 0.159 Uiso 0.460(4) 1 calc R U P A 2
C53 C -0.0907(4) 0.8519(4) 0.22817(10) 0.101(4) Uani 0.460(4) 1 d G U P A 2
H53 H -0.081510 0.865570 0.238930 0.121 Uiso 0.460(4) 1 calc R U P A 2
C54 C -0.0571(3) 0.8511(3) 0.21731(11) 0.090(4) Uani 0.460(4) 1 d DG U P A 2
C55 C 0.0051(3) 0.8559(3) 0.20351(11) 0.076(4) Uani 0.460(4) 1 d G U P A 2
C56 C -0.0074(3) 0.8677(3) 0.21895(13) 0.073(3) Uani 0.460(4) 1 d DG U P A 2
C57 C 0.0271(4) 0.8913(4) 0.23140(10) 0.115(5) Uani 0.460(4) 1 d G U P A 2
H57 H 0.018760 0.899224 0.241729 0.138 Uiso 0.460(4) 1 calc R U P A 2
C58 C 0.0742(4) 0.9032(4) 0.22840(13) 0.113(6) Uani 0.460(4) 1 d G U P A 2
H58 H 0.097284 0.919003 0.236723 0.136 Uiso 0.460(4) 1 calc R U P A 2
C59 C 0.0867(3) 0.8914(4) 0.21295(14) 0.100(4) Uani 0.460(4) 1 d G U P A 2
H59 H 0.118138 0.899324 0.210947 0.120 Uiso 0.460(4) 1 calc R U P A 2
C60 C 0.0521(4) 0.8678(3) 0.20051(11) 0.068(3) Uani 0.460(4) 1 d G U P A 2
H60 H 0.060469 0.859868 0.190177 0.082 Uiso 0.460(4) 1 calc R U P A 2
N4 N -0.0347(8) 0.7981(6) 0.12415(17) 0.055(4) Uani 0.460(4) 1 d D U P A 2
C61 C -0.0298(5) 0.8144(5) 0.14050(10) 0.063(4) Uani 0.460(4) 1 d DG U P A 2
C62 C -0.0382(5) 0.8496(4) 0.14691(12) 0.063(3) Uani 0.460(4) 1 d G U P A 2
H62 H -0.043435 0.869002 0.139501 0.076 Uiso 0.460(4) 1 calc R U P A 2
C63 C -0.0387(4) 0.8559(4) 0.16441(13) 0.070(4) Uani 0.460(4) 1 d G U P A 2
H63 H -0.044320 0.879529 0.168704 0.083 Uiso 0.460(4) 1 calc R U P A 2
C64 C -0.0309(4) 0.8270(4) 0.17549(10) 0.073(4) Uani 0.460(4) 1 d G U P A 2
C65 C -0.0226(5) 0.7918(4) 0.16908(13) 0.062(3) Uani 0.460(4) 1 d G U P A 2
H65 H -0.017323 0.772396 0.176489 0.074 Uiso 0.460(4) 1 calc R U P A 2
C66 C -0.0220(4) 0.7855(4) 0.15158(14) 0.067(4) Uani 0.460(4) 1 d DG U P A 2
C67 C -0.0126(6) 0.7533(5) 0.14012(16) 0.052(3) Uani 0.460(4) 1 d DG U P A 2
C68 C -0.0028(5) 0.7163(5) 0.14191(19) 0.055(4) Uani 0.460(4) 1 d G U P A 2
H68 H 0.001325 0.706992 0.152703 0.066 Uiso 0.460(4) 1 calc R U P A 2
C69 C 0.0009(6) 0.6931(5) 0.1276(2) 0.062(4) Uani 0.460(4) 1 d G U P A 2
C70 C -0.0052(6) 0.7070(5) 0.1114(2) 0.060(4) Uani 0.460(4) 1 d G U P A 2
H70 H -0.002692 0.691495 0.101839 0.072 Uiso 0.460(4) 1 calc R U P A 2
C71 C -0.0150(6) 0.7440(6) 0.10965(16) 0.066(5) Uani 0.460(4) 1 d G U P A 2
H71 H -0.019070 0.753294 0.098858 0.080 Uiso 0.460(4) 1 calc R U P A 2
C72 C -0.0187(6) 0.7672(5) 0.12399(18) 0.055(4) Uani 0.460(4) 1 d DG U P A 2
Cu1 Cu 0.17175(2) 0.96872(2) 0.08328(2) 0.0522(2) Uani 1 1 d . . . . .
Cu2 Cu 0.12896(2) 0.97581(2) 0.05564(2) 0.0533(2) Uani 1 1 d . . . . .
O1 O 0.22965(11) 1.01411(12) 0.07067(4) 0.0560(9) Uani 1 1 d . . . . .
O2 O 0.19313(12) 1.01587(14) 0.04669(4) 0.0652(10) Uani 1 1 d . . . . .
O3 O 0.10594(13) 0.92537(13) 0.09090(5) 0.0693(10) Uani 1 1 d . . . . .
O4 O 0.07009(11) 0.93568(13) 0.06799(5) 0.0619(10) Uani 1 1 d . . . . .
O5 O 0.16668(13) 1.02281(13) 0.09181(5) 0.0666(10) Uani 1 1 d . . . . .
O6 O 0.13421(12) 1.03126(12) 0.06799(5) 0.0613(9) Uani 1 1 d . . . . .
O7 O 0.17152(12) 0.91591(13) 0.07159(5) 0.0634(9) Uani 1 1 d . . . . .
O8 O 0.13198(12) 0.91871(13) 0.04863(4) 0.0614(9) Uani 1 1 d . . . . .
O9 O 0.20663(17) 0.96560(16) 0.10592(5) 0.0899(13) Uani 1 1 d . . . . .
O10 O 0.0913(2) 0.9817(2) 0.03468(9) 0.174(3) Uani 1 1 d . . . . .
C1 C 0.22958(18) 1.02680(18) 0.05586(7) 0.0539(12) Uani 1 1 d . . . . .
C2 C 0.27728(16) 1.05717(17) 0.04750(6) 0.0489(11) Uani 1 1 d . . . . .
C3 C 0.31842(19) 1.0727(2) 0.05688(7) 0.0640(14) Uani 1 1 d . . . . .
H3 H 0.316420 1.064339 0.068308 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3625(2) 1.1005(2) 0.04948(8) 0.0819(19) Uani 1 1 d . . . . .
H4 H 0.390117 1.112338 0.056009 0.098 Uiso 1 1 calc R U . . .
C5 C 0.36538(19) 1.1107(2) 0.03224(7) 0.0762(17) Uani 1 1 d . . . . .
H5 H 0.395173 1.128021 0.027085 0.091 Uiso 1 1 calc R U . . .
C6 C 0.32418(18) 1.09547(19) 0.02254(7) 0.0574(13) Uani 1 1 d . . . . .
C7 C 0.28037(16) 1.06884(17) 0.03048(6) 0.0495(11) Uani 1 1 d . . . . .
H7 H 0.252503 1.058625 0.024214 0.059 Uiso 1 1 calc R U . . .
C8 C 0.32733(19) 1.1065(2) 0.00457(8) 0.0658(14) Uani 1 1 d . . . . .
C9 C 0.33032(19) 1.1183(2) -0.00984(8) 0.0676(15) Uani 1 1 d . . . . .
C10 C 0.13546(19) 0.8037(2) 0.02679(7) 0.0669(15) Uani 1 1 d . . . . .
C11 C 0.1567(2) 0.7813(2) 0.03571(9) 0.0854(19) Uani 1 1 d . . . . .
H11 H 0.158950 0.756173 0.030967 0.102 Uiso 1 1 calc R U . . .
C12 C 0.1743(3) 0.7987(3) 0.05214(9) 0.095(2) Uani 1 1 d . . . . .
H12 H 0.186856 0.783400 0.058602 0.114 Uiso 1 1 calc R U . . .
C13 C 0.1736(2) 0.8368(2) 0.05877(8) 0.0789(18) Uani 1 1 d . . . . .
H13 H 0.187184 0.848343 0.069405 0.095 Uiso 1 1 calc R U . . .
C14 C 0.15297(18) 0.8588(2) 0.04994(7) 0.0604(13) Uani 1 1 d . . . . .
C15 C 0.13354(18) 0.84206(19) 0.03407(7) 0.0598(13) Uani 1 1 d . . . . .
H15 H 0.119081 0.856434 0.028185 0.072 Uiso 1 1 calc R U . . .
C16 C 0.15194(18) 0.90071(19) 0.05711(7) 0.0569(13) Uani 1 1 d . . . . .
C17 C 0.06988(19) 0.91834(18) 0.08207(8) 0.0617(14) Uani 1 1 d . . . . .
C18 C 0.02227(18) 0.88662(17) 0.09033(7) 0.0566(13) Uani 1 1 d . . . . .
C19 C 0.0175(2) 0.85826(18) 0.10428(7) 0.0636(15) Uani 1 1 d . . . . .
H19 H 0.044423 0.859516 0.109022 0.076 Uiso 1 1 calc R U . . .
C20 C -0.0261(2) 0.82872(19) 0.11107(7) 0.0628(14) Uani 1 1 d D . . . .
C21 C -0.06635(19) 0.82667(18) 0.10454(7) 0.0617(14) Uani 1 1 d . . . . .
H21 H -0.095971 0.806957 0.109508 0.074 Uiso 1 1 calc R U . . .
C22 C -0.06262(17) 0.85406(17) 0.09053(7) 0.0540(13) Uani 1 1 d . . . . .
C23 C -0.01967(17) 0.88281(17) 0.08351(7) 0.0546(13) Uani 1 1 d . . . . .
H23 H -0.017664 0.900600 0.073909 0.065 Uiso 1 1 calc R U . . .
C24 C 0.14885(17) 1.04243(19) 0.08268(8) 0.0578(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_3
C73 N5 C28 122.7(14) .
C73 N5 C84 105.5(11) .
C28 N5 C84 129.9(15) .
N5 C73 C74 129.7(9) .
N5 C73 C78 110.3(9) .
C74 C73 C78 120.0 .
C73 C74 C75 120.0 .
C73 C74 H74 120.0 .
C75 C74 H74 120.0 .
C76 C75 C74 120.0 .
C76 C75 H75 120.0 .
C74 C75 H75 120.0 .
C77 C76 C75 120.0 .
C77 C76 H76 120.0 .
C75 C76 H76 120.0 .
C78 C77 C76 120.0 .
C78 C77 H77 120.0 .
C76 C77 H77 120.0 .
C77 C78 C73 120.0 .
C77 C78 C79 131.4(9) .
C73 C78 C79 108.5(9) .
C80 C79 C84 120.0 .
C80 C79 C78 136.0(8) .
C84 C79 C78 103.7(8) .
C79 C80 C81 120.0 .
C79 C80 H80 120.0 .
C81 C80 H80 120.0 .
C82 C81 C80 120.0 .
C82 C81 H81 120.0 .
C80 C81 H81 120.0 .
C81 C82 C83 120.0 .
C81 C82 H82 120.0 .
C83 C82 H82 120.0 .
C84 C83 C82 120.0 .
C84 C83 H83 120.0 .
C82 C83 H83 120.0 .
C83 C84 C79 120.0 .
C83 C84 N5 128.0(9) .
C79 C84 N5 111.9(9) .
C26 C25 C30 120.0 .
C26 C25 N1 107.8(10) .
C30 C25 N1 130.8(10) .
C27 C26 C25 120.0 .
C27 C26 C32 131.7(9) .
C25 C26 C32 107.7(9) .
C28 C27 C26 120.0 .
C28 C27 H27 120.0 .
C26 C27 H27 120.0 .
C27 C28 C29 120.0 .
C27 C28 N5 114.5(17) .
C29 C28 N5 125.3(16) .
C28 C29 C30 120.0 .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C29 C30 C25 120.0 .
C29 C30 H30 120.0 .
C25 C30 H30 120.0 .
N1 C31 C32 110.4(9) .
N1 C31 C50 129.2(9) .
C32 C31 C50 120.0 .
C33 C32 C31 120.0 .
C33 C32 C26 133.1(8) .
C31 C32 C26 106.8(8) .
C32 C33 C34 120.0 .
C32 C33 H33 120.0 .
C34 C33 H33 120.0 .
N6 C34 C33 121.6(8) .
N6 C34 C35 118.2(8) .
C33 C34 C35 120.0 .
C50 C35 C34 120.0 .
C50 C35 H35 120.0 .
C34 C35 H35 120.0 .
C35 C50 C31 120.0 .
C35 C50 H50 120.0 .
C31 C50 H50 120.0 .
C31 N1 C25 106.0(10) .
C31 N1 C20 131.0(14) .
C25 N1 C20 122.7(14) .
C85 N6 C96 105.3(8) .
C85 N6 C34 126.3(10) .
C96 N6 C34 127.8(9) .
N6 C85 C86 129.3(7) .
N6 C85 C90 110.7(7) .
C86 C85 C90 120.0 .
C85 C86 C87 120.0 .
C85 C86 H86 120.0 .
C87 C86 H86 120.0 .
C88 C87 C86 120.0 .
C88 C87 H87 120.0 .
C86 C87 H87 120.0 .
C87 C88 C89 120.0 .
C87 C88 H88 120.0 .
C89 C88 H88 120.0 .
C90 C89 C88 120.0 .
C90 C89 H89 120.0 .
C88 C89 H89 120.0 .
C89 C90 C85 120.0 .
C89 C90 C91 132.8(6) .
C85 C90 C91 107.2(6) .
C92 C91 C96 120.0 .
C92 C91 C90 135.7(7) .
C96 C91 C90 104.3(7) .
C93 C92 C91 120.0 .
C93 C92 H92 120.0 .
C91 C92 H92 120.0 .
C92 C93 C94 120.0 .
C92 C93 H93 120.0 .
C94 C93 H93 120.0 .
C95 C94 C93 120.0 .
C95 C94 H94 120.0 .
C93 C94 H94 120.0 .
C94 C95 C96 120.0 .
C94 C95 H95 120.0 .
C96 C95 H95 120.0 .
N6 C96 C95 127.6(7) .
N6 C96 C91 112.4(7) .
C95 C96 C91 120.0 .
C37 C36 C41 120.0 .
C37 C36 N2 130.0(10) .
C41 C36 N2 110.0(10) .
C36 C37 C38 120.0 .
C36 C37 H37 120.0 .
C38 C37 H37 120.0 .
C39 C38 C37 120.0 .
C39 C38 H38 120.0 .
C37 C38 H38 120.0 .
C38 C39 C40 120.0 .
C38 C39 H39 120.0 .
C40 C39 H39 120.0 .
C41 C40 C39 120.0 .
C41 C40 H40 120.0 .
C39 C40 H40 120.0 .
C40 C41 C36 120.0 .
C40 C41 C42 134.1(9) .
C36 C41 C42 105.9(9) .
C43 C42 C47 120.0 .
C43 C42 C41 133.4(12) .
C47 C42 C41 106.5(12) .
C42 C43 C44 120.0 .
C42 C43 H43 120.0 .
C44 C43 H43 120.0 .
C45 C44 C43 120.0 .
C45 C44 H44 120.0 .
C43 C44 H44 120.0 .
C44 C45 C46 120.0 .
C44 C45 H45 120.0 .
C46 C45 H45 120.0 .
C47 C46 C45 120.0 .
C47 C46 H46 120.0 .
C45 C46 H46 120.0 .
C46 C47 C42 120.0 .
C46 C47 N2 129.5(12) .
C42 C47 N2 110.5(12) .
C69 N2 C47 133.8(15) .
C69 N2 C36 119.0(16) .
C47 N2 C36 107.0(15) .
C48 N3 C64 126.5(10) .
C48 N3 C55 105.6(9) .
C64 N3 C55 125.4(10) .
N3 C48 C49 128.9(8) .
N3 C48 C54 111.1(8) .
C49 C48 C54 120.0 .
C51 C49 C48 120.0 .
C51 C49 H49 120.0 .
C48 C49 H49 120.0 .
C49 C51 C52 120.0 .
C49 C51 H51 120.0 .
C52 C51 H51 120.0 .
C51 C52 C53 120.0 .
C51 C52 H52 120.0 .
C53 C52 H52 120.0 .
C54 C53 C52 120.0 .
C54 C53 H53 120.0 .
C52 C53 H53 120.0 .
C53 C54 C48 120.0 .
C53 C54 C56 133.0(7) .
C48 C54 C56 107.0(7) .
N3 C55 C56 112.1(8) .
N3 C55 C60 127.9(8) .
C56 C55 C60 120.0 .
C55 C56 C57 120.0 .
C55 C56 C54 104.2(8) .
C57 C56 C54 135.8(8) .
C58 C57 C56 120.0 .
C58 C57 H57 120.0 .
C56 C57 H57 120.0 .
C57 C58 C59 120.0 .
C57 C58 H58 120.0 .
C59 C58 H58 120.0 .
C60 C59 C58 120.0 .
C60 C59 H59 120.0 .
C58 C59 H59 120.0 .
C59 C60 C55 120.0 .
C59 C60 H60 120.0 .
C55 C60 H60 120.0 .
C72 N4 C20 121.7(15) .
C72 N4 C61 106.5(9) .
C20 N4 C61 119.2(13) .
N4 C61 C62 128.6(9) .
N4 C61 C66 110.7(9) .
C62 C61 C66 120.0 .
C61 C62 C63 120.0 .
C61 C62 H62 120.0 .
C63 C62 H62 120.0 .
C64 C63 C62 120.0 .
C64 C63 H63 120.0 .
C62 C63 H63 120.0 .
N3 C64 C63 118.5(8) .
N3 C64 C65 121.4(8) .
C63 C64 C65 120.0 .
C66 C65 C64 120.0 .
C66 C65 H65 120.0 .
C64 C65 H65 120.0 .
C65 C66 C61 120.0 .
C65 C66 C67 135.1(8) .
C61 C66 C67 104.9(8) .
C68 C67 C72 120.0 .
C68 C67 C66 137.8(8) .
C72 C67 C66 102.1(8) .
C67 C68 C69 120.0 .
C67 C68 H68 120.0 .
C69 C68 H68 120.0 .
N2 C69 C70 114.3(14) .
N2 C69 C68 125.2(14) .
C70 C69 C68 120.0 .
C69 C70 C71 120.0 .
C69 C70 H70 120.0 .
C71 C70 H70 120.0 .
C70 C71 C72 120.0 .
C70 C71 H71 120.0 .
C72 C71 H71 120.0 .
N4 C72 C71 125.5(10) .
N4 C72 C67 113.8(10) .
C71 C72 C67 120.0 .
O7 Cu1 O5 170.69(15) .
O7 Cu1 O3 89.44(16) .
O5 Cu1 O3 89.35(16) .
O7 Cu1 O1 90.09(15) .
O5 Cu1 O1 88.81(15) .
O3 Cu1 O1 165.71(14) .
O7 Cu1 O9 97.04(15) .
O5 Cu1 O9 92.26(16) .
O3 Cu1 O9 96.99(17) .
O1 Cu1 O9 97.23(16) .
O7 Cu1 Cu2 85.16(10) .
O5 Cu1 Cu2 85.54(11) .
O3 Cu1 Cu2 83.41(11) .
O1 Cu1 Cu2 82.33(10) .
O9 Cu1 Cu2 177.76(12) .
O4 Cu2 O2 170.62(15) .
O4 Cu2 O6 88.38(15) .
O2 Cu2 O6 89.66(16) .
O4 Cu2 O8 90.27(15) .
O2 Cu2 O8 89.25(16) .
O6 Cu2 O8 165.01(15) .
O4 Cu2 O10 91.9(2) .
O2 Cu2 O10 97.4(2) .
O6 Cu2 O10 95.3(3) .
O8 Cu2 O10 99.6(2) .
O4 Cu2 Cu1 84.98(11) .
O2 Cu2 Cu1 85.66(10) .
O6 Cu2 Cu1 82.18(11) .
O8 Cu2 Cu1 82.83(10) .
O10 Cu2 Cu1 176.0(2) .
C1 O1 Cu1 124.2(3) .
C1 O2 Cu2 120.8(3) .
C17 O3 Cu1 121.9(4) .
C17 O4 Cu2 122.0(3) .
C24 O5 Cu1 121.0(4) .
C24 O6 Cu2 125.0(3) .
C16 O7 Cu1 123.1(3) .
C16 O8 Cu2 124.2(3) .
O1 C1 O2 126.7(5) .
O1 C1 C2 117.2(4) .
O2 C1 C2 116.1(4) .
C3 C2 C7 119.6(5) .
C3 C2 C1 119.6(5) .
C7 C2 C1 120.8(4) .
C4 C3 C2 120.5(5) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C3 C4 C5 119.5(5) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
C4 C5 C6 120.7(5) .
C4 C5 H5 119.6 .
C6 C5 H5 119.6 .
C7 C6 C5 118.3(5) .
C7 C6 C8 121.1(5) .
C5 C6 C8 120.6(5) .
C2 C7 C6 121.2(4) .
C2 C7 H7 119.4 .
C6 C7 H7 119.4 .
C9 C8 C6 175.8(6) .
C8 C9 C10 174.0(7) 21_665
C15 C10 C11 120.2(5) .
C15 C10 C9 121.0(5) 20_455
C11 C10 C9 118.7(6) 20_455
C12 C11 C10 117.1(6) .
C12 C11 H11 121.5 .
C10 C11 H11 121.5 .
C13 C12 C11 122.0(5) .
C13 C12 H12 119.0 .
C11 C12 H12 119.0 .
C12 C13 C14 120.7(6) .
C12 C13 H13 119.7 .
C14 C13 H13 119.7 .
C15 C14 C13 119.7(5) .
C15 C14 C16 119.2(5) .
C13 C14 C16 121.2(5) .
C14 C15 C10 120.3(5) .
C14 C15 H15 119.8 .
C10 C15 H15 119.8 .
O8 C16 O7 124.5(5) .
O8 C16 C14 118.3(5) .
O7 C16 C14 117.2(5) .
O4 C17 O3 127.4(5) .
O4 C17 C18 117.8(5) .
O3 C17 C18 114.8(5) .
C19 C18 C23 117.3(5) .
C19 C18 C17 122.0(5) .
C23 C18 C17 120.6(5) .
C20 C19 C18 120.7(5) .
C20 C19 H19 119.7 .
C18 C19 H19 119.7 .
N4 C20 C19 125.0(10) .
N4 C20 C21 114.0(10) .
C19 C20 C21 121.0(5) .
C19 C20 N1 110.7(10) .
C21 C20 N1 128.3(10) .
C20 C21 C22 119.5(5) .
C20 C21 H21 120.3 .
C22 C21 H21 120.3 .
C23 C22 C21 120.0(5) .
C23 C22 C24 119.3(5) 3_465
C21 C22 C24 120.6(5) 3_465
C22 C23 C18 121.5(5) .
C22 C23 H23 119.3 .
C18 C23 H23 119.3 .
O6 C24 O5 125.9(5) .
O6 C24 C22 117.3(5) 2_675
O5 C24 C22 116.8(5) 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C73 1.373(14) .
N5 C28 1.40(2) .
N5 C84 1.425(12) .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C74 H74 0.9300 .
C75 C76 1.3900 .
C75 H75 0.9300 .
C76 C77 1.3900 .
C76 H76 0.9300 .
C77 C78 1.3900 .
C77 H77 0.9300 .
C78 C79 1.455(13) .
C79 C80 1.3900 .
C79 C84 1.3900 .
C80 C81 1.3900 .
C80 H80 0.9300 .
C81 C82 1.3900 .
C81 H81 0.9300 .
C82 C83 1.3900 .
C82 H82 0.9300 .
C83 C84 1.3900 .
C83 H83 0.9300 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 N1 1.454(19) .
C26 C27 1.3900 .
C26 C32 1.438(13) .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 N1 1.381(16) .
C31 C32 1.3900 .
C31 C50 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 N6 1.387(11) .
C34 C35 1.3900 .
C35 C50 1.3900 .
C35 H35 0.9300 .
C50 H50 0.9300 .
N1 C20 1.470(13) .
N6 C85 1.369(10) .
N6 C96 1.377(11) .
C85 C86 1.3900 .
C85 C90 1.3900 .
C86 C87 1.3900 .
C86 H86 0.9300 .
C87 C88 1.3900 .
C87 H87 0.9300 .
C88 C89 1.3900 .
C88 H88 0.9300 .
C89 C90 1.3900 .
C89 H89 0.9300 .
C90 C91 1.428(9) .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C92 H92 0.9300 .
C93 C94 1.3900 .
C93 H93 0.9300 .
C94 C95 1.3900 .
C94 H94 0.9300 .
C95 C96 1.3900 .
C95 H95 0.9300 .
C36 C37 1.3900 .
C36 C41 1.3900 .
C36 N2 1.426(16) .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C42 1.490(17) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 N2 1.39(2) .
N2 C69 1.35(2) .
N3 C48 1.349(12) .
N3 C64 1.375(12) .
N3 C55 1.376(13) .
C48 C49 1.3900 .
C48 C54 1.3900 .
C49 C51 1.3900 .
C49 H49 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 C56 1.422(10) .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C60 1.3900 .
C59 H59 0.9300 .
C60 H60 0.9300 .
N4 C72 1.336(14) .
N4 C20 1.355(13) .
N4 C61 1.366(14) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C62 H62 0.9300 .
C63 C64 1.3900 .
C63 H63 0.9300 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C65 H65 0.9300 .
C66 C67 1.516(12) .
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C68 H68 0.9300 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C70 H70 0.9300 .
C71 C72 1.3900 .
C71 H71 0.9300 .
Cu1 O7 1.935(4) .
Cu1 O5 1.954(4) .
Cu1 O3 1.966(4) .
Cu1 O1 1.972(3) .
Cu1 O9 2.134(4) .
Cu1 Cu2 2.6442(8) .
Cu2 O4 1.943(3) .
Cu2 O2 1.946(3) .
Cu2 O6 1.969(4) .
Cu2 O8 1.975(4) .
Cu2 O10 2.111(4) .
O1 C1 1.233(6) .
O2 C1 1.271(6) .
O3 C17 1.275(6) .
O4 C17 1.238(7) .
O5 C24 1.270(6) .
O6 C24 1.230(6) .
O7 C16 1.274(6) .
O8 C16 1.254(6) .
C1 C2 1.503(7) .
C2 C3 1.377(7) .
C2 C7 1.379(6) .
C3 C4 1.376(8) .
C3 H3 0.9300 .
C4 C5 1.386(8) .
C4 H4 0.9300 .
C5 C6 1.393(7) .
C5 H5 0.9300 .
C6 C7 1.384(7) .
C6 C8 1.446(8) .
C7 H7 0.9300 .
C8 C9 1.182(7) .
C9 C10 1.434(8) 21_665
C10 C15 1.394(7) .
C10 C11 1.408(8) .
C11 C12 1.408(8) .
C11 H11 0.9300 .
C12 C13 1.347(8) .
C12 H12 0.9300 .
C13 C14 1.381(7) .
C13 H13 0.9300 .
C14 C15 1.378(7) .
C14 C16 1.484(7) .
C15 H15 0.9300 .
C17 C18 1.504(7) .
C18 C19 1.386(7) .
C18 C23 1.404(7) .
C19 C20 1.355(7) .
C19 H19 0.9300 .
C20 C21 1.368(8) .
C21 C22 1.379(7) .
C21 H21 0.9300 .
C22 C23 1.343(7) .
C22 C24 1.503(8) 3_465
C23 H23 0.9300 .
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
C28 N5 C73 C74 -13(2) . .
C84 N5 C73 C74 -179(100) . .
C28 N5 C73 C78 167.0(18) . .
C84 N5 C73 C78 1.2(11) . .
N5 C73 C74 C75 -180(100) . .
C78 C73 C74 C75 0.0 . .
C73 C74 C75 C76 0.0 . .
C74 C75 C76 C77 0.0 . .
C75 C76 C77 C78 0.0 . .
C76 C77 C78 C73 0.0 . .
C76 C77 C78 C79 -177.4(10) . .
N5 C73 C78 C77 179.7(6) . .
C74 C73 C78 C77 0.0 . .
N5 C73 C78 C79 -2.4(10) . .
C74 C73 C78 C79 177.9(8) . .
C77 C78 C79 C80 -6.1(16) . .
C73 C78 C79 C80 176.3(9) . .
C77 C78 C79 C84 -180(100) . .
C73 C78 C79 C84 2.5(9) . .
C84 C79 C80 C81 0.0 . .
C78 C79 C80 C81 -173.1(14) . .
C79 C80 C81 C82 0.0 . .
C80 C81 C82 C83 0.0 . .
C81 C82 C83 C84 0.0 . .
C82 C83 C84 C79 0.0 . .
C82 C83 C84 N5 176.3(14) . .
C80 C79 C84 C83 0.0 . .
C78 C79 C84 C83 175.1(10) . .
C80 C79 C84 N5 -176.8(12) . .
C78 C79 C84 N5 -1.8(10) . .
C73 N5 C84 C83 -176.1(8) . .
C28 N5 C84 C83 20(3) . .
C73 N5 C84 C79 0.4(12) . .
C28 N5 C84 C79 -164(2) . .
C30 C25 C26 C27 0.0 . .
N1 C25 C26 C27 -167.8(19) . .
C30 C25 C26 C32 172.5(18) . .
N1 C25 C26 C32 4.8(16) . .
C25 C26 C27 C28 0.0 . .
C32 C26 C27 C28 -170(2) . .
C26 C27 C28 C29 0.0 . .
C26 C27 C28 N5 175(2) . .
C73 N5 C28 C27 70(2) . .
C84 N5 C28 C27 -128.1(19) . .
C73 N5 C28 C29 -114.9(16) . .
C84 N5 C28 C29 47(3) . .
C27 C28 C29 C30 0.0 . .
N5 C28 C29 C30 -175(2) . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
N1 C25 C30 C29 165(2) . .
N1 C31 C32 C33 173.3(14) . .
C50 C31 C32 C33 0.0 . .
N1 C31 C32 C26 -9.0(16) . .
C50 C31 C32 C26 177.7(13) . .
C27 C26 C32 C33 -9(3) . .
C25 C26 C32 C33 179.6(11) . .
C27 C26 C32 C31 173.6(15) . .
C25 C26 C32 C31 2.3(13) . .
C31 C32 C33 C34 0.0 . .
C26 C32 C33 C34 -177.0(17) . .
C32 C33 C34 N6 -175.9(11) . .
C32 C33 C34 C35 0.0 . .
N6 C34 C35 C50 176.0(11) . .
C33 C34 C35 C50 0.0 . .
C34 C35 C50 C31 0.0 . .
N1 C31 C50 C35 -171.9(17) . .
C32 C31 C50 C35 0.0 . .
C32 C31 N1 C25 12(2) . .
C50 C31 N1 C25 -175.7(12) . .
C32 C31 N1 C20 -174.7(17) . .
C50 C31 N1 C20 -2(3) . .
C26 C25 N1 C31 -10(2) . .
C30 C25 N1 C31 -176.1(15) . .
C26 C25 N1 C20 175.7(15) . .
C30 C25 N1 C20 10(3) . .
C33 C34 N6 C85 -57.0(15) . .
C35 C34 N6 C85 127.1(11) . .
C33 C34 N6 C96 112.7(12) . .
C35 C34 N6 C96 -63.2(15) . .
C96 N6 C85 C86 -178.9(6) . .
C34 N6 C85 C86 -7.3(16) . .
C96 N6 C85 C90 3.6(11) . .
C34 N6 C85 C90 175.1(10) . .
N6 C85 C86 C87 -177.4(9) . .
C90 C85 C86 C87 0.0 . .
C85 C86 C87 C88 0.0 . .
C86 C87 C88 C89 0.0 . .
C87 C88 C89 C90 0.0 . .
C88 C89 C90 C85 0.0 . .
C88 C89 C90 C91 -177.8(8) . .
N6 C85 C90 C89 177.8(8) . .
C86 C85 C90 C89 0.0 . .
N6 C85 C90 C91 -3.8(8) . .
C86 C85 C90 C91 178.3(6) . .
C89 C90 C91 C92 0.6(13) . .
C85 C90 C91 C92 -177.4(8) . .
C89 C90 C91 C96 -179.5(5) . .
C85 C90 C91 C96 2.4(6) . .
C96 C91 C92 C93 0.0 . .
C90 C91 C92 C93 179.9(11) . .
C91 C92 C93 C94 0.0 . .
C92 C93 C94 C95 0.0 . .
C93 C94 C95 C96 0.0 . .
C85 N6 C96 C95 177.6(7) . .
C34 N6 C96 C95 6.2(17) . .
C85 N6 C96 C91 -2.0(11) . .
C34 N6 C96 C91 -173.3(10) . .
C94 C95 C96 N6 -179.5(12) . .
C94 C95 C96 C91 0.0 . .
C92 C91 C96 N6 179.6(10) . .
C90 C91 C96 N6 -0.3(9) . .
C92 C91 C96 C95 0.0 . .
C90 C91 C96 C95 -179.9(8) . .
C41 C36 C37 C38 0.0 . .
N2 C36 C37 C38 179(100) . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C36 0.0 . .
C39 C40 C41 C42 -176.3(12) . .
C37 C36 C41 C40 0.0 . .
N2 C36 C41 C40 -179.3(11) . .
C37 C36 C41 C42 177.2(9) . .
N2 C36 C41 C42 -2.1(10) . .
C40 C41 C42 C43 -2.9(14) . .
C36 C41 C42 C43 -180(100) . .
C40 C41 C42 C47 180(100) . .
C36 C41 C42 C47 3.1(9) . .
C47 C42 C43 C44 0.0 . .
C41 C42 C43 C44 -177.0(10) . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C42 0.0 . .
C45 C46 C47 N2 -179(100) . .
C43 C42 C47 C46 0.0 . .
C41 C42 C47 C46 177.8(8) . .
C43 C42 C47 N2 179.3(7) . .
C41 C42 C47 N2 -3.0(10) . .
C46 C47 N2 C69 -3(2) . .
C42 C47 N2 C69 178(2) . .
C46 C47 N2 C36 -179(100) . .
C42 C47 N2 C36 1.7(11) . .
C37 C36 N2 C69 5(2) . .
C41 C36 N2 C69 -176.2(15) . .
C37 C36 N2 C47 -179(100) . .
C41 C36 N2 C47 0.3(11) . .
C64 N3 C48 C49 17.4(16) . .
C55 N3 C48 C49 179.9(6) . .
C64 N3 C48 C54 -163.4(10) . .
C55 N3 C48 C54 -0.9(11) . .
N3 C48 C49 C51 179.2(10) . .
C54 C48 C49 C51 0.0 . .
C48 C49 C51 C52 0.0 . .
C49 C51 C52 C53 0.0 . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C48 0.0 . .
C52 C53 C54 C56 -179.7(9) . .
N3 C48 C54 C53 -179.3(8) . .
C49 C48 C54 C53 0.0 . .
N3 C48 C54 C56 0.5(9) . .
C49 C48 C54 C56 179.8(7) . .
C48 N3 C55 C56 1.0(11) . .
C64 N3 C55 C56 163.7(9) . .
C48 N3 C55 C60 -178.6(7) . .
C64 N3 C55 C60 -15.9(16) . .
N3 C55 C56 C57 -179.6(10) . .
C60 C55 C56 C57 0.0 . .
N3 C55 C56 C54 -0.7(8) . .
C60 C55 C56 C54 178.9(8) . .
C53 C54 C56 C55 179.9(6) . .
C48 C54 C56 C55 0.1(7) . .
C53 C54 C56 C57 -1.4(14) . .
C48 C54 C56 C57 178.8(8) . .
C55 C56 C57 C58 0.0 . .
C54 C56 C57 C58 -178.5(11) . .
C56 C57 C58 C59 0.0 . .
C57 C58 C59 C60 0.0 . .
C58 C59 C60 C55 0.0 . .
N3 C55 C60 C59 179.6(11) . .
C56 C55 C60 C59 0.0 . .
C72 N4 C61 C62 174.8(10) . .
C20 N4 C61 C62 32(2) . .
C72 N4 C61 C66 -14.8(18) . .
C20 N4 C61 C66 -157.4(13) . .
N4 C61 C62 C63 169.6(14) . .
C66 C61 C62 C63 0.0 . .
C61 C62 C63 C64 0.0 . .
C48 N3 C64 C63 55.8(15) . .
C55 N3 C64 C63 -103.4(11) . .
C48 N3 C64 C65 -121.7(10) . .
C55 N3 C64 C65 79.1(13) . .
C62 C63 C64 N3 -177.6(11) . .
C62 C63 C64 C65 0.0 . .
N3 C64 C65 C66 177.5(11) . .
C63 C64 C65 C66 0.0 . .
C64 C65 C66 C61 0.0 . .
C64 C65 C66 C67 177.2(12) . .
N4 C61 C66 C65 -171.3(12) . .
C62 C61 C66 C65 0.0 . .
N4 C61 C66 C67 10.8(13) . .
C62 C61 C66 C67 -177.9(8) . .
C65 C66 C67 C68 3(2) . .
C61 C66 C67 C68 -179.1(13) . .
C65 C66 C67 C72 179.8(8) . .
C61 C66 C67 C72 -2.7(8) . .
C72 C67 C68 C69 0.0 . .
C66 C67 C68 C69 175.9(17) . .
C47 N2 C69 C70 -114.7(17) . .
C36 N2 C69 C70 60.7(18) . .
C47 N2 C69 C68 57(2) . .
C36 N2 C69 C68 -127.4(14) . .
C67 C68 C69 N2 -171.5(18) . .
C67 C68 C69 C70 0.0 . .
N2 C69 C70 C71 172.4(16) . .
C68 C69 C70 C71 0.0 . .
C69 C70 C71 C72 0.0 . .
C20 N4 C72 C71 -35(3) . .
C61 N4 C72 C71 -176.6(11) . .
C20 N4 C72 C67 154.7(13) . .
C61 N4 C72 C67 13.2(19) . .
C70 C71 C72 N4 -169.6(19) . .
C70 C71 C72 C67 0.0 . .
C68 C67 C72 N4 170.8(17) . .
C66 C67 C72 N4 -6.4(14) . .
C68 C67 C72 C71 0.0 . .
C66 C67 C72 C71 -177.2(12) . .
Cu1 O1 C1 O2 5.0(8) . .
Cu1 O1 C1 C2 -173.1(3) . .
Cu2 O2 C1 O1 0.8(7) . .
Cu2 O2 C1 C2 178.9(3) . .
O1 C1 C2 C3 -5.3(7) . .
O2 C1 C2 C3 176.4(5) . .
O1 C1 C2 C7 173.4(5) . .
O2 C1 C2 C7 -4.9(7) . .
C7 C2 C3 C4 1.3(8) . .
C1 C2 C3 C4 179.9(5) . .
C2 C3 C4 C5 -3.4(10) . .
C3 C4 C5 C6 3.6(10) . .
C4 C5 C6 C7 -1.6(9) . .
C4 C5 C6 C8 179.6(6) . .
C3 C2 C7 C6 0.8(7) . .
C1 C2 C7 C6 -177.9(4) . .
C5 C6 C7 C2 -0.7(8) . .
C8 C6 C7 C2 178.2(5) . .
C15 C10 C11 C12 1.5(9) . .
C9 C10 C11 C12 178.3(6) 20_455 .
C10 C11 C12 C13 -3.7(11) . .
C11 C12 C13 C14 3.5(12) . .
C12 C13 C14 C15 -1.0(10) . .
C12 C13 C14 C16 180.0(6) . .
C13 C14 C15 C10 -1.2(8) . .
C16 C14 C15 C10 177.9(5) . .
C11 C10 C15 C14 0.9(8) . .
C9 C10 C15 C14 -175.8(5) 20_455 .
Cu2 O8 C16 O7 2.3(7) . .
Cu2 O8 C16 C14 -177.8(3) . .
Cu1 O7 C16 O8 2.1(7) . .
Cu1 O7 C16 C14 -177.8(3) . .
C15 C14 C16 O8 2.1(8) . .
C13 C14 C16 O8 -178.8(5) . .
C15 C14 C16 O7 -178.0(5) . .
C13 C14 C16 O7 1.1(8) . .
Cu2 O4 C17 O3 4.2(8) . .
Cu2 O4 C17 C18 -178.3(3) . .
Cu1 O3 C17 O4 1.4(8) . .
Cu1 O3 C17 C18 -176.2(3) . .
O4 C17 C18 C19 167.1(5) . .
O3 C17 C18 C19 -15.0(7) . .
O4 C17 C18 C23 -9.4(7) . .
O3 C17 C18 C23 168.4(5) . .
C23 C18 C19 C20 -0.9(8) . .
C17 C18 C19 C20 -177.6(5) . .
C72 N4 C20 C19 -52(2) . .
C61 N4 C20 C19 85.2(18) . .
C72 N4 C20 C21 126.3(17) . .
C61 N4 C20 C21 -96.8(16) . .
C18 C19 C20 N4 176.8(10) . .
C18 C19 C20 C21 -1.1(8) . .
C18 C19 C20 N1 179.4(9) . .
C31 N1 C20 C19 104(2) . .
C25 N1 C20 C19 -83(2) . .
C31 N1 C20 C21 -75(2) . .
C25 N1 C20 C21 97(2) . .
N4 C20 C21 C22 -176.2(9) . .
C19 C20 C21 C22 1.9(8) . .
N1 C20 C21 C22 -178.6(11) . .
C20 C21 C22 C23 -0.6(8) . .
C20 C21 C22 C24 177.7(5) . 3_465
C21 C22 C23 C18 -1.4(7) . .
C24 C22 C23 C18 -179.8(4) 3_465 .
C19 C18 C23 C22 2.2(7) . .
C17 C18 C23 C22 178.9(5) . .
Cu2 O6 C24 O5 6.3(7) . .
Cu2 O6 C24 C22 -174.4(3) . 2_675
Cu1 O5 C24 O6 -1.6(7) . .
Cu1 O5 C24 C22 179.1(3) . 2_675
