#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:50:19 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049430.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_7049430
loop_
_publ_author_name
'Li, Jiantang'
'Gu, Jiaming'
'Zhang, Lirong'
'Liu, Yunling'
_publ_section_title
;
 Supramolecular interactions induced distortion of BTB ligands: breaking
 convention to reproduce an unusual (3,4,4)-connected MOF topology.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5511
_journal_page_last               5514
_journal_paper_doi               10.1039/c9dt00233b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C139 H143 Cu6 N12 O40.5'
_chemical_formula_weight         3010.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-11 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.930(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.634(4)
_cell_length_b                   30.916(3)
_cell_length_c                   39.284(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.50
_cell_volume                     37260(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL-2014
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            198375
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             12472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         32937
_refine_ls_number_restraints     2856
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1259P)²+18.8122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20681
_reflns_number_total             32937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00233b2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments          'Adding full bibliography for 7049430.cif.'
_cod_original_formula_sum        'C139 H143 Cu6 N12 O40.50'
_cod_database_code               7049430
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.21170(2) 0.26072(2) 0.27265(2) 0.04190(16) Uani 1 1 d . . . . .
Cu4 Cu 0.25079(2) -0.05816(2) 0.37560(2) 0.03383(14) Uani 1 1 d . . . . .
Cu3 Cu 0.24732(2) 0.02659(2) 0.37749(2) 0.03421(14) Uani 1 1 d D . . . .
Cu2 Cu -0.26075(2) 0.23532(2) 0.20787(2) 0.04157(16) Uani 1 1 d . . . . .
Cu6 Cu 0.77404(2) -0.23728(2) 0.53253(2) 0.04495(16) Uani 1 1 d . . . . .
Cu5 Cu 0.72515(2) 0.26444(2) 0.46836(2) 0.04156(16) Uani 1 1 d . . . . .
O7 O 0.25248(11) 0.01688(10) 0.42787(9) 0.0526(8) Uani 1 1 d . . . . .
O5 O 0.18460(9) 0.01719(9) 0.36282(9) 0.0448(8) Uani 1 1 d . . . . .
O13 O 0.31081(9) 0.02414(10) 0.39173(9) 0.0519(9) Uani 1 1 d . . . . .
O19 O 0.24264(11) 0.02300(10) 0.32684(8) 0.0507(8) Uani 1 1 d . . . . .
O2 O -0.21560(11) 0.19253(10) 0.20973(9) 0.0508(8) Uani 1 1 d . . . . .
O14 O 0.31419(9) -0.04772(10) 0.39329(8) 0.0444(8) Uani 1 1 d . . . . .
O20 O 0.24980(10) -0.04895(10) 0.32572(8) 0.0466(8) Uani 1 1 d . . . . .
O1 O -0.17593(11) 0.21175(10) 0.26604(9) 0.0555(9) Uani 1 1 d . . . . .
O8 O 0.25122(10) -0.05522(10) 0.42621(8) 0.0471(8) Uani 1 1 d . . . . .
O16 O 0.72999(12) -0.19288(10) 0.52845(9) 0.0581(9) Uani 1 1 d . . . . .
O27 O 0.81281(14) -0.22608(12) 0.58854(10) 0.0741(12) Uani 1 1 d . . . . .
O6 O 0.18610(9) -0.05512(9) 0.35764(8) 0.0435(7) Uani 1 1 d . . . . .
O17 O 0.68289(11) 0.22089(10) 0.47207(10) 0.0594(9) Uani 1 1 d . . . . .
O30 O -0.29891(14) 0.22191(13) 0.15298(11) 0.0774(12) Uani 1 1 d . . . . .
O26 O 0.25528(15) -0.12701(15) 0.37442(12) 0.0851(11) Uani 1 1 d D U . . .
C55 C 0.33140(15) -0.01122(15) 0.39780(13) 0.0446(10) Uani 1 1 d . U . . .
C27 C 0.16643(14) -0.01944(14) 0.35456(12) 0.0386(9) Uani 1 1 d . U . . .
O28 O 0.68291(13) 0.29528(12) 0.41979(11) 0.0751(12) Uani 1 1 d . . . . .
C82 C 0.24442(15) -0.01212(16) 0.31097(13) 0.0441(10) Uani 1 1 d . U . . .
C56 C 0.37995(14) -0.00826(14) 0.41166(13) 0.0432(10) Uani 1 1 d . U . . .
C24 C 0.11791(13) -0.01936(13) 0.33973(12) 0.0395(9) Uani 1 1 d . U . . .
C8 C -0.08672(14) 0.02797(13) 0.26167(13) 0.0419(9) Uani 1 1 d . U . . .
C11 C -0.04730(18) -0.05181(17) 0.28651(16) 0.0656(9) Uani 1 1 d . U . . .
C10 C -0.09236(14) -0.04923(13) 0.26940(13) 0.0437(9) Uani 1 1 d . U . . .
C9 C -0.11212(14) -0.00921(14) 0.25622(13) 0.0443(10) Uani 1 1 d . U . . .
C13 C -0.04185(14) 0.02507(13) 0.27795(13) 0.0455(10) Uani 1 1 d . U . . .
C83 C 0.23696(15) -0.00959(15) 0.27141(12) 0.0434(10) Uani 1 1 d . U . . .
C12 C -0.02165(14) -0.01474(13) 0.29074(13) 0.0429(9) Uani 1 1 d . U . . .
C28 C 0.25454(15) -0.01941(15) 0.44284(13) 0.0436(10) Uani 1 1 d . U . . .
C29 C 0.26317(15) -0.01929(14) 0.48176(13) 0.0451(10) Uani 1 1 d . U . . .
C3 C -0.16599(15) 0.11686(13) 0.21564(13) 0.0458(10) Uani 1 1 d . U . . .
H3 H -0.1887 0.1215 0.1940 0.055 Uiso 1 1 calc R U . . .
C65 C 0.61025(14) 0.00392(13) 0.48954(13) 0.0458(10) Uani 1 1 d . U . . .
H65 H 0.6404 0.0054 0.5005 0.055 Uiso 1 1 calc R U . . .
C22 C 0.04971(14) -0.05394(13) 0.30645(13) 0.0448(10) Uani 1 1 d . U . . .
H22 H 0.0349 -0.0781 0.2942 0.054 Uiso 1 1 calc R U . . .
C62 C 0.51941(14) -0.00065(13) 0.45808(14) 0.0449(10) Uani 1 1 d . U . . .
C23 C 0.09456(14) -0.05530(13) 0.32216(13) 0.0445(10) Uani 1 1 d . U . . .
H23 H 0.1094 -0.0806 0.3210 0.053 Uiso 1 1 calc R U . . .
C26 C 0.05015(14) 0.01869(14) 0.32668(14) 0.0511(11) Uani 1 1 d . U . . .
H26 H 0.0354 0.0437 0.3287 0.061 Uiso 1 1 calc R U . . .
C4 C -0.14305(14) 0.07858(13) 0.22084(13) 0.0439(10) Uani 1 1 d . U . . .
H4 H -0.1508 0.0576 0.2028 0.053 Uiso 1 1 calc R U . . .
C21 C 0.02627(14) -0.01714(13) 0.30857(13) 0.0422(9) Uani 1 1 d . U . . .
C64 C 0.59039(14) -0.03598(14) 0.48139(14) 0.0481(10) Uani 1 1 d . U . . .
C67 C 0.54166(14) 0.03878(14) 0.46622(13) 0.0489(10) Uani 1 1 d . U . . .
H67 H 0.5256 0.0642 0.4609 0.059 Uiso 1 1 calc R U . . .
C66 C 0.58649(14) 0.04166(14) 0.48188(13) 0.0457(10) Uani 1 1 d . U . . .
C1 C -0.18430(16) 0.18774(14) 0.23889(14) 0.0454(10) Uani 1 1 d . U . . .
C5 C -0.10861(14) 0.07092(13) 0.25263(13) 0.0431(10) Uani 1 1 d . U . . .
C25 C 0.09528(14) 0.01773(14) 0.34161(14) 0.0494(11) Uani 1 1 d . U . . .
H25 H 0.1104 0.0422 0.3529 0.059 Uiso 1 1 calc R U . . .
C75 C 0.60947(14) 0.08388(14) 0.48809(14) 0.0488(10) Uani 1 1 d . U . . .
C59 C 0.47164(14) -0.00351(13) 0.44175(14) 0.0460(10) Uani 1 1 d . U . . .
O29 O -0.16556(15) 0.27864(19) 0.32521(11) 0.1081(17) Uani 1 1 d . . . . .
C71 C 0.66830(16) -0.15119(14) 0.49567(14) 0.0519(11) Uani 1 1 d . U . . .
C72 C 0.67841(16) -0.11912(15) 0.52263(15) 0.0576(12) Uani 1 1 d . U . . .
H72 H 0.7023 -0.1227 0.5437 0.069 Uiso 1 1 calc R U . . .
C2 C -0.15572(15) 0.14876(13) 0.24224(13) 0.0447(10) Uani 1 1 d . U . . .
C87 C 0.20831(17) 0.02989(15) 0.21571(13) 0.0523(11) Uani 1 1 d . U . . .
H87 H 0.1966 0.0554 0.2038 0.063 Uiso 1 1 calc R U . . .
C63 C 0.54535(14) -0.03753(14) 0.46586(14) 0.0505(10) Uani 1 1 d . U . . .
H63 H 0.5319 -0.0644 0.4604 0.061 Uiso 1 1 calc R U . . .
C30 C 0.26989(19) -0.05682(16) 0.50251(13) 0.0609(12) Uani 1 1 d . U . . .
H30 H 0.2655 -0.0836 0.4910 0.073 Uiso 1 1 calc R U . . .
C88 C 0.21995(16) 0.02800(14) 0.25216(13) 0.0476(10) Uani 1 1 d . U . . .
H88 H 0.2165 0.0524 0.2647 0.057 Uiso 1 1 calc R U . . .
C7 C -0.11956(17) 0.14235(15) 0.27339(15) 0.0607(13) Uani 1 1 d . U . . .
H7 H -0.1109 0.1640 0.2908 0.073 Uiso 1 1 calc R U . . .
C73 C 0.65302(15) -0.08223(15) 0.51803(14) 0.0562(11) Uani 1 1 d . U . . .
H73 H 0.6603 -0.0610 0.5359 0.067 Uiso 1 1 calc R U . . .
C74 C 0.69761(17) -0.18969(15) 0.49950(15) 0.0528(12) Uani 1 1 d . U . . .
C78 C 0.66104(15) 0.15867(14) 0.49625(14) 0.0520(11) Uani 1 1 d . U . . .
C81 C 0.69178(16) 0.19503(14) 0.49853(15) 0.0503(11) Uani 1 1 d . U . . .
C86 C 0.21341(17) -0.00556(14) 0.19548(13) 0.0483(10) Uani 1 1 d . U . . .
C76 C 0.64421(15) 0.09151(14) 0.51955(14) 0.0532(11) Uani 1 1 d . U . . .
H76 H 0.6506 0.0715 0.5383 0.064 Uiso 1 1 calc R U . . .
C90 C 0.19422(18) -0.04140(15) 0.13462(13) 0.0558(11) Uani 1 1 d . U . . .
H90 H 0.1952 -0.0680 0.1460 0.067 Uiso 1 1 calc R U . . .
C77 C 0.66976(15) 0.12845(15) 0.52372(15) 0.0546(12) Uani 1 1 d . U . . .
H77 H 0.6929 0.1329 0.5452 0.065 Uiso 1 1 calc R U . . .
C89 C 0.20090(17) -0.00363(14) 0.15534(13) 0.0490(10) Uani 1 1 d . U . . .
C32 C 0.28861(17) -0.01659(14) 0.55835(13) 0.0472(10) Uani 1 1 d . U . . .
C36 C 0.30390(17) -0.05061(15) 0.61984(13) 0.0535(10) Uani 1 1 d . U . . .
H36 H 0.2990 -0.0777 0.6090 0.064 Uiso 1 1 calc R U . . .
C37 C 0.31310(18) -0.04758(15) 0.65712(14) 0.0541(10) Uani 1 1 d . U . . .
C38 C 0.32083(19) -0.00696(15) 0.67297(14) 0.0595(11) Uani 1 1 d . U . . .
H38 H 0.3279 -0.0046 0.6979 0.071 Uiso 1 1 calc R U . . .
C35 C 0.30176(18) -0.01391(14) 0.59812(13) 0.0510(10) Uani 1 1 d . U . . .
C39 C 0.31837(19) 0.03048(15) 0.65257(14) 0.0578(11) Uani 1 1 d . U . . .
C61 C 0.40110(16) 0.03075(16) 0.42038(16) 0.0657(13) Uani 1 1 d . U . . .
H61 H 0.3849 0.0562 0.4160 0.079 Uiso 1 1 calc R U . . .
C94 C 0.19828(17) 0.03576(15) 0.13801(13) 0.0524(10) Uani 1 1 d . U . . .
H94 H 0.2024 0.0612 0.1514 0.063 Uiso 1 1 calc R U . . .
C91 C 0.18623(19) -0.04041(15) 0.09797(14) 0.0575(11) Uani 1 1 d . U . . .
C95 C 0.1860(2) -0.08070(16) 0.07737(14) 0.0625(11) Uani 1 1 d . U . . .
C93 C 0.18963(18) 0.03804(15) 0.10112(13) 0.0535(10) Uani 1 1 d . U . . .
C102 C 0.19175(18) 0.08039(15) 0.08325(14) 0.0552(11) Uani 1 1 d . U . . .
C40 C 0.30977(18) 0.02630(14) 0.61541(13) 0.0561(11) Uani 1 1 d . U . . .
H40 H 0.3094 0.0510 0.6018 0.067 Uiso 1 1 calc R U . . .
C84 C 0.24284(17) -0.04563(15) 0.25220(13) 0.0541(11) Uani 1 1 d . U . . .
H84 H 0.2543 -0.0711 0.2643 0.065 Uiso 1 1 calc R U . . .
C48 C 0.32039(19) 0.07346(15) 0.66894(14) 0.0591(11) Uani 1 1 d . U . . .
C92 C 0.1840(2) -0.00056(15) 0.08159(15) 0.0598(11) Uani 1 1 d . U . . .
H92 H 0.1785 0.0006 0.0568 0.072 Uiso 1 1 calc R U . . .
C50 C 0.3324(2) 0.12021(16) 0.71985(16) 0.0710(13) Uani 1 1 d . U . . .
H50 H 0.3443 0.1239 0.7448 0.085 Uiso 1 1 calc R U . . .
C68 C 0.61730(15) -0.07659(14) 0.48745(14) 0.0513(11) Uani 1 1 d . U . . .
C69 C 0.60708(17) -0.10899(16) 0.46174(16) 0.0665(13) Uani 1 1 d . U . . .
H69 H 0.5824 -0.1061 0.4412 0.080 Uiso 1 1 calc R U . . .
C33 C 0.2814(2) 0.02004(16) 0.53730(14) 0.0670(13) Uani 1 1 d . U . . .
H33 H 0.2850 0.0469 0.5486 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2691(2) 0.01851(16) 0.50050(14) 0.0657(13) Uani 1 1 d . U . . .
H34 H 0.2646 0.0444 0.4877 0.079 Uiso 1 1 calc R U . . .
C70 C 0.63236(17) -0.14532(16) 0.46568(16) 0.0683(14) Uani 1 1 d . U . . .
H70 H 0.6248 -0.1663 0.4476 0.082 Uiso 1 1 calc R U . . .
C6 C -0.09662(16) 0.10401(15) 0.27852(15) 0.0590(12) Uani 1 1 d . U . . .
H6 H -0.0728 0.1001 0.2995 0.071 Uiso 1 1 calc R U . . .
C31 C 0.28285(19) -0.05519(16) 0.53937(14) 0.0640(12) Uani 1 1 d . U . . .
H31 H 0.2880 -0.0810 0.5523 0.077 Uiso 1 1 calc R U . . .
C80 C 0.59912(16) 0.11563(16) 0.46154(15) 0.0649(13) Uani 1 1 d . U . . .
H80 H 0.5747 0.1124 0.4408 0.078 Uiso 1 1 calc R U . . .
C79 C 0.62513(17) 0.15226(16) 0.46574(16) 0.0680(14) Uani 1 1 d . U . . .
H79 H 0.6181 0.1729 0.4474 0.082 Uiso 1 1 calc R U . . .
C85 C 0.23148(17) -0.04326(16) 0.21512(13) 0.0546(11) Uani 1 1 d . U . . .
H85 H 0.2359 -0.0673 0.2026 0.066 Uiso 1 1 calc R U . . .
C58 C 0.45021(16) -0.04200(16) 0.43361(16) 0.0657(12) Uani 1 1 d . U . . .
H58 H 0.4663 -0.0675 0.4384 0.079 Uiso 1 1 calc R U . . .
C107 C 0.2121(2) 0.11596(16) 0.10337(15) 0.0678(12) Uani 1 1 d . U . . .
H107 H 0.2201 0.1153 0.1285 0.081 Uiso 1 1 calc R U . . .
C60 C 0.44580(15) 0.03300(16) 0.43552(16) 0.0659(12) Uani 1 1 d . U . . .
H60 H 0.4590 0.0599 0.4417 0.079 Uiso 1 1 calc R U . . .
C57 C 0.40586(15) -0.04449(16) 0.41866(16) 0.0646(13) Uani 1 1 d . U . . .
H57 H 0.3928 -0.0715 0.4131 0.077 Uiso 1 1 calc R U . . .
C103 C 0.1782(2) 0.08456(17) 0.04633(15) 0.0737(13) Uani 1 1 d . U . . .
H103 H 0.1634 0.0617 0.0320 0.088 Uiso 1 1 calc R U . . .
C97 C 0.1982(2) -0.15718(18) 0.07609(17) 0.0867(15) Uani 1 1 d . U . . .
H97 H 0.2022 -0.1836 0.0881 0.104 Uiso 1 1 calc R U . . .
C100 C 0.1819(2) -0.08080(19) 0.04273(16) 0.0874(14) Uani 1 1 d . U . . .
H100 H 0.1755 -0.0549 0.0299 0.105 Uiso 1 1 calc R U . . .
C99 C 0.1870(2) -0.11840(19) 0.02437(17) 0.0906(15) Uani 1 1 d . U . . .
H99 H 0.1823 -0.1171 -0.0003 0.109 Uiso 1 1 calc R U . . .
C96 C 0.1924(2) -0.12080(18) 0.09401(16) 0.0828(14) Uani 1 1 d . U . . .
H96 H 0.1927 -0.1232 0.1177 0.099 Uiso 1 1 calc R U . . .
O18 O 0.72512(11) 0.19655(10) 0.52621(10) 0.0578(9) Uani 1 1 d . . . . .
O15 O 0.68874(12) -0.21495(10) 0.47323(9) 0.0613(10) Uani 1 1 d . . . . .
C98 C 0.1983(2) -0.15601(16) 0.04181(15) 0.0657(13) Uani 1 1 d . U . . .
C104 C 0.1858(2) 0.12134(17) 0.02960(16) 0.0746(14) Uani 1 1 d . U . . .
H104 H 0.1759 0.1230 0.0045 0.089 Uiso 1 1 calc R U . . .
C106 C 0.2208(2) 0.15238(17) 0.08672(15) 0.0712(13) Uani 1 1 d . U . . .
H106 H 0.2358 0.1753 0.1009 0.085 Uiso 1 1 calc R U . . .
C105 C 0.20785(18) 0.15564(14) 0.04994(14) 0.0548(11) Uani 1 1 d . U . . .
C101 C 0.2117(2) -0.19404(16) 0.02480(16) 0.0641(13) Uani 1 1 d . U . . .
O23 O 0.19848(12) -0.19626(10) -0.00893(10) 0.0625(10) Uani 1 1 d . . . . .
O24 O 0.23770(13) -0.22019(11) 0.04630(10) 0.0665(10) Uani 1 1 d . . . . .
C108 C 0.22078(19) 0.19333(15) 0.03164(15) 0.0538(12) Uani 1 1 d . U . . .
O21 O 0.24778(12) 0.21945(11) 0.05202(9) 0.0606(9) Uani 1 1 d . . . . .
O22 O 0.20487(12) 0.19503(10) -0.00197(10) 0.0592(9) Uani 1 1 d . . . . .
C14 C -0.12097(14) -0.08825(13) 0.26560(13) 0.0447(10) Uani 1 1 d . U . . .
C15 C -0.15624(14) -0.09591(14) 0.23487(14) 0.0475(10) Uani 1 1 d . U . . .
H15 H -0.1614 -0.0776 0.2150 0.057 Uiso 1 1 calc R U . . .
C19 C -0.11367(16) -0.11688(15) 0.29455(15) 0.0581(12) Uani 1 1 d . U . . .
H19 H -0.0896 -0.1130 0.3155 0.070 Uiso 1 1 calc R U . . .
C16 C -0.18414(15) -0.13010(14) 0.23279(14) 0.0477(11) Uani 1 1 d . U . . .
H16 H -0.2078 -0.1343 0.2117 0.057 Uiso 1 1 calc R U . . .
C18 C -0.14204(17) -0.15109(15) 0.29238(15) 0.0603(12) Uani 1 1 d . U . . .
H18 H -0.1369 -0.1695 0.3121 0.072 Uiso 1 1 calc R U . . .
C17 C -0.17769(15) -0.15845(14) 0.26158(13) 0.0463(10) Uani 1 1 d . U . . .
C20 C -0.20889(16) -0.19361(14) 0.26013(14) 0.0467(11) Uani 1 1 d . U . . .
O3 O -0.24285(11) -0.19530(10) 0.23276(9) 0.0544(9) Uani 1 1 d . . . . .
O4 O -0.19974(11) -0.21962(11) 0.28606(9) 0.0595(9) Uani 1 1 d . . . . .
C49 C 0.3371(2) 0.08117(17) 0.70471(15) 0.0703(13) Uani 1 1 d . U . . .
H49 H 0.3525 0.0592 0.7199 0.084 Uiso 1 1 calc R U . . .
C53 C 0.2978(2) 0.10813(17) 0.64669(16) 0.0772(13) Uani 1 1 d . U . . .
H53 H 0.2855 0.1044 0.6218 0.093 Uiso 1 1 calc R U . . .
C52 C 0.2939(2) 0.14728(17) 0.66201(16) 0.0797(14) Uani 1 1 d . U . . .
H52 H 0.2798 0.1700 0.6471 0.096 Uiso 1 1 calc R U . . .
C51 C 0.31019(19) 0.15370(15) 0.69841(14) 0.0595(12) Uani 1 1 d . U . . .
C41 C 0.30926(18) -0.08582(15) 0.67857(14) 0.0546(11) Uani 1 1 d . U . . .
C46 C 0.30042(19) -0.08074(16) 0.70981(14) 0.0647(12) Uani 1 1 d . U . . .
H46 H 0.3010 -0.0531 0.7193 0.078 Uiso 1 1 calc R U . . .
C42 C 0.3103(2) -0.12799(16) 0.66660(15) 0.0674(12) Uani 1 1 d . U . . .
H42 H 0.3182 -0.1327 0.6463 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2905(2) -0.11594(16) 0.72818(15) 0.0689(13) Uani 1 1 d . U . . .
H45 H 0.2859 -0.1116 0.7500 0.083 Uiso 1 1 calc R U . . .
C43 C 0.2999(2) -0.16306(16) 0.68381(15) 0.0688(13) Uani 1 1 d . U . . .
H43 H 0.3011 -0.1909 0.6752 0.083 Uiso 1 1 calc R U . . .
C44 C 0.28754(19) -0.15687(15) 0.71391(14) 0.0591(12) Uani 1 1 d . U . . .
C47 C 0.2712(2) -0.19337(16) 0.73084(15) 0.0571(12) Uani 1 1 d . U . . .
O10 O 0.24552(13) -0.21981(11) 0.70974(9) 0.0598(9) Uani 1 1 d . . . . .
O9 O 0.28341(12) -0.19362(10) 0.76483(9) 0.0570(9) Uani 1 1 d . . . . .
C54 C 0.2985(2) 0.19397(15) 0.71476(16) 0.0583(12) Uani 1 1 d . U . . .
O11 O 0.31500(12) 0.19902(10) 0.74823(10) 0.0586(9) Uani 1 1 d . . . . .
O12 O 0.27145(13) 0.21865(11) 0.69322(10) 0.0641(10) Uani 1 1 d . . . . .
C113 C 0.6897(3) 0.3348(3) 0.4168(2) 0.126(3) Uani 1 1 d . U . . .
H113 H 0.7116 0.3494 0.4347 0.151 Uiso 1 1 calc R U . . .
C115 C -0.3283(4) 0.2450(3) 0.1377(2) 0.146(4) Uani 1 1 d . U . . .
H115 H -0.3360 0.2660 0.1514 0.175 Uiso 1 1 calc R U . . .
N3 N 0.6641(3) 0.3553(4) 0.3867(3) 0.214(3) Uani 1 1 d D U . . .
H3A H 0.6617 0.3830 0.3863 0.257 Uiso 1 1 calc R U . . .
C111 C 0.8390(4) -0.2523(4) 0.6055(3) 0.165(4) Uani 1 1 d . U . . .
H111 H 0.8441 -0.2755 0.5924 0.198 Uiso 1 1 calc R U . . .
N2 N 0.8612(3) -0.2522(3) 0.6403(2) 0.176(4) Uani 1 1 d D . . . .
H2 H 0.8810 -0.2713 0.6493 0.212 Uiso 1 1 calc R U . . .
N4 N -0.3518(3) 0.2431(3) 0.1017(2) 0.182(4) Uani 1 1 d D . . . .
H4A H -0.3742 0.2594 0.0927 0.218 Uiso 1 1 calc R U . . .
C110 C 0.2575(3) -0.2191(3) 0.3704(2) 0.129(3) Uani 1 1 d D U . . .
C112 C 0.8526(4) -0.2201(4) 0.6638(2) 0.185(5) Uani 1 1 d D U . . .
H11A H 0.8651 -0.1930 0.6606 0.277 Uiso 1 1 calc R U . . .
H11B H 0.8653 -0.2293 0.6885 0.277 Uiso 1 1 calc R U . . .
H11C H 0.8217 -0.2169 0.6578 0.277 Uiso 1 1 calc R U . . .
C116 C -0.3386(4) 0.2128(4) 0.0780(3) 0.198(5) Uani 1 1 d D U . . .
H11D H -0.3074 0.2128 0.0848 0.297 Uiso 1 1 calc R U . . .
H11E H -0.3513 0.2219 0.0532 0.297 Uiso 1 1 calc R U . . .
H11F H -0.3485 0.1842 0.0806 0.297 Uiso 1 1 calc R U . . .
C114 C 0.6392(4) 0.3284(4) 0.3530(3) 0.214(3) Uani 1 1 d D U . . .
H11G H 0.6503 0.2994 0.3560 0.322 Uiso 1 1 calc R U . . .
H11H H 0.6430 0.3411 0.3320 0.322 Uiso 1 1 calc R U . . .
H11I H 0.6088 0.3279 0.3500 0.322 Uiso 1 1 calc R U . . .
O25A O 0.2400(8) 0.0954(3) 0.3852(5) 0.081(6) Uani 0.445(4) 1 d D . P A 1
N5A N 0.2733(3) 0.1462(3) 0.3625(3) 0.0656(9) Uani 0.445(4) 1 d D . P A 1
C1'A C 0.2991(4) 0.1180(4) 0.3450(3) 0.0656(9) Uani 0.445(4) 1 d D U P A 1
O25B O 0.2479(6) 0.0965(3) 0.3728(4) 0.063(3) Uani 0.555(4) 1 d D . P A 2
N5B N 0.2132(2) 0.1431(2) 0.3969(2) 0.0656(9) Uani 0.555(4) 1 d D . P A 2
C1'B C 0.1923(3) 0.1109(3) 0.4156(3) 0.0656(9) Uani 0.555(4) 1 d D U P A 2
C117 C 0.2427(2) 0.1334(2) 0.37930(18) 0.103(2) Uani 1 1 d D U . . .
N1A N 0.2877(3) -0.1867(3) 0.3662(2) 0.0923(12) Uani 0.711(5) 1 d D U P B 1
C2'A C 0.2803(3) -0.1436(3) 0.3671(3) 0.0891(11) Uani 0.711(5) 1 d D U P B 1
N1B N 0.2210(5) -0.1899(4) 0.3522(5) 0.0891(13) Uani 0.289(5) 1 d D U P B 2
C2'B C 0.2256(6) -0.1470(5) 0.3660(6) 0.0882(11) Uani 0.289(5) 1 d D U P B 2
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'
Cu Cu 0.3201 1.2651 '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'
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
O11 Cu1 O10 171.52(15) 8_455 5_556
O11 Cu1 O3 87.28(14) 8_455 4_455
O10 Cu1 O3 89.41(15) 5_556 4_455
O11 Cu1 O1 92.36(15) 8_455 .
O10 Cu1 O1 88.91(15) 5_556 .
O3 Cu1 O1 165.62(14) 4_455 .
O11 Cu1 O29 91.35(18) 8_455 .
O10 Cu1 O29 96.93(18) 5_556 .
O3 Cu1 O29 100.31(17) 4_455 .
O1 Cu1 O29 94.06(17) . .
O11 Cu1 Cu2 86.62(11) 8_455 .
O10 Cu1 Cu2 85.31(11) 5_556 .
O3 Cu1 Cu2 85.07(10) 4_455 .
O1 Cu1 Cu2 80.57(10) . .
O29 Cu1 Cu2 174.16(13) . .
O20 Cu4 O14 89.22(13) . .
O20 Cu4 O8 169.04(13) . .
O14 Cu4 O8 89.49(13) . .
O20 Cu4 O6 89.13(13) . .
O14 Cu4 O6 167.86(13) . .
O8 Cu4 O6 89.85(13) . .
O20 Cu4 O26 95.77(15) . .
O14 Cu4 O26 95.70(15) . .
O8 Cu4 O26 95.19(15) . .
O6 Cu4 O26 96.43(15) . .
O20 Cu4 Cu3 84.11(9) . .
O14 Cu4 Cu3 82.92(9) . .
O8 Cu4 Cu3 84.92(9) . .
O6 Cu4 Cu3 84.94(8) . .
O26 Cu4 Cu3 178.62(13) . .
O19 Cu3 O5 88.89(14) . .
O19 Cu3 O7 167.86(14) . .
O5 Cu3 O7 89.77(14) . .
O19 Cu3 O13 89.80(15) . .
O5 Cu3 O13 169.19(13) . .
O7 Cu3 O13 89.26(15) . .
O19 Cu3 O25B 88.2(3) . .
O5 Cu3 O25B 99.3(5) . .
O7 Cu3 O25B 103.9(3) . .
O13 Cu3 O25B 91.4(5) . .
O19 Cu3 O25A 103.0(4) . .
O5 Cu3 O25A 91.9(6) . .
O7 Cu3 O25A 89.1(4) . .
O13 Cu3 O25A 98.9(6) . .
O19 Cu3 Cu4 84.44(9) . .
O5 Cu3 Cu4 83.91(9) . .
O7 Cu3 Cu4 83.42(9) . .
O13 Cu3 Cu4 85.28(9) . .
O25B Cu3 Cu4 172.0(3) . .
O25A Cu3 Cu4 171.4(4) . .
O2 Cu2 O4 170.92(14) . 4_455
O2 Cu2 O12 91.68(15) . 8_455
O4 Cu2 O12 87.75(16) 4_455 8_455
O2 Cu2 O9 87.43(14) . 5_556
O4 Cu2 O9 90.81(15) 4_455 5_556
O12 Cu2 O9 165.24(15) 8_455 5_556
O2 Cu2 O30 94.53(15) . .
O4 Cu2 O30 94.54(15) 4_455 .
O12 Cu2 O30 91.77(17) 8_455 .
O9 Cu2 O30 102.99(16) 5_556 .
O2 Cu2 Cu1 87.92(10) . .
O4 Cu2 Cu1 83.03(10) 4_455 .
O12 Cu2 Cu1 81.78(11) 8_455 .
O9 Cu2 Cu1 83.46(11) 5_556 .
O30 Cu2 Cu1 173.18(12) . .
O16 Cu6 O23 87.07(16) . 2_655
O16 Cu6 O24 89.80(16) . 8_546
O23 Cu6 O24 168.34(15) 2_655 8_546
O16 Cu6 O15 168.65(14) . 7_646
O23 Cu6 O15 91.79(16) 2_655 7_646
O24 Cu6 O15 89.07(16) 8_546 7_646
O16 Cu6 O27 97.47(15) . .
O23 Cu6 O27 100.05(16) 2_655 .
O24 Cu6 O27 91.48(16) 8_546 .
O15 Cu6 O27 93.85(14) 7_646 .
O16 Cu6 Cu6 87.23(10) . 7_646
O23 Cu6 Cu6 87.21(11) 2_655 7_646
O24 Cu6 Cu6 81.43(11) 8_546 7_646
O15 Cu6 Cu6 81.43(10) 7_646 7_646
O27 Cu6 Cu6 171.51(11) . 7_646
O21 Cu5 O17 88.25(16) 2_655 .
O21 Cu5 O22 168.85(15) 2_655 8_556
O17 Cu5 O22 90.35(15) . 8_556
O21 Cu5 O18 90.54(15) 2_655 7_656
O17 Cu5 O18 168.78(14) . 7_656
O22 Cu5 O18 88.69(15) 8_556 7_656
O21 Cu5 O28 101.16(16) 2_655 .
O17 Cu5 O28 96.61(15) . .
O22 Cu5 O28 89.99(16) 8_556 .
O18 Cu5 O28 94.56(15) 7_656 .
O21 Cu5 Cu5 85.77(11) 2_655 7_656
O17 Cu5 Cu5 85.36(10) . 7_656
O22 Cu5 Cu5 83.09(11) 8_556 7_656
O18 Cu5 Cu5 83.43(10) 7_656 7_656
O28 Cu5 Cu5 172.83(12) . 7_656
C28 O7 Cu3 125.7(3) . .
C27 O5 Cu3 124.1(3) . .
C55 O13 Cu3 122.1(3) . .
C82 O19 Cu3 123.6(3) . .
C1 O2 Cu2 118.7(3) . .
C55 O14 Cu4 124.5(3) . .
C82 O20 Cu4 122.7(3) . .
C1 O1 Cu1 126.7(3) . .
C28 O8 Cu4 121.7(3) . .
C74 O16 Cu6 119.6(3) . .
C111 O27 Cu6 121.0(5) . .
C27 O6 Cu4 121.3(3) . .
C81 O17 Cu5 121.6(3) . .
C115 O30 Cu2 119.2(5) . .
C2'A O26 Cu4 122.9(7) . .
C2'B O26 Cu4 120.5(10) . .
O14 C55 O13 124.9(4) . .
O14 C55 C56 118.6(4) . .
O13 C55 C56 116.5(4) . .
O6 C27 O5 125.3(4) . .
O6 C27 C24 118.5(4) . .
O5 C27 C24 116.1(4) . .
C113 O28 Cu5 115.6(5) . .
O20 C82 O19 124.8(4) . .
O20 C82 C83 118.3(4) . .
O19 C82 C83 116.8(4) . .
C57 C56 C61 116.3(4) . .
C57 C56 C55 121.8(4) . .
C61 C56 C55 121.7(4) . .
C25 C24 C23 118.6(4) . .
C25 C24 C27 119.8(4) . .
C23 C24 C27 121.5(4) . .
C13 C8 C9 119.9(4) . .
C13 C8 C5 120.8(4) . .
C9 C8 C5 119.2(4) . .
C10 C11 C12 120.1(5) . .
C11 C10 C9 120.1(4) . .
C11 C10 C14 121.3(4) . .
C9 C10 C14 118.5(4) . .
C8 C9 C10 119.7(4) . .
C8 C13 C12 121.0(4) . .
C88 C83 C84 118.4(4) . .
C88 C83 C82 120.2(4) . .
C84 C83 C82 121.2(4) . .
C11 C12 C13 119.2(4) . .
C11 C12 C21 120.6(4) . .
C13 C12 C21 120.3(4) . .
O7 C28 O8 123.7(4) . .
O7 C28 C29 116.7(4) . .
O8 C28 C29 119.6(4) . .
C34 C29 C30 115.8(5) . .
C34 C29 C28 120.8(4) . .
C30 C29 C28 123.2(4) . .
C4 C3 C2 121.2(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C66 C65 C64 121.5(4) . .
C66 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
C23 C22 C21 121.3(4) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C63 C62 C67 115.8(4) . .
C63 C62 C59 121.4(4) . .
C67 C62 C59 122.8(4) . .
C22 C23 C24 121.0(4) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C26 C21 121.6(4) . .
C25 C26 H26 119.2 . .
C21 C26 H26 119.2 . .
C3 C4 C5 120.9(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C22 C21 C26 117.1(4) . .
C22 C21 C12 121.8(4) . .
C26 C21 C12 121.0(4) . .
C65 C64 C63 118.5(4) . .
C65 C64 C68 120.5(4) . .
C63 C64 C68 121.0(4) . .
C66 C67 C62 123.1(4) . .
C66 C67 H67 118.5 . .
C62 C67 H67 118.5 . .
C65 C66 C67 118.3(4) . .
C65 C66 C75 119.6(4) . .
C67 C66 C75 121.9(4) . .
O1 C1 O2 125.5(4) . .
O1 C1 C2 116.9(4) . .
O2 C1 C2 117.5(4) . .
C4 C5 C6 118.0(4) . .
C4 C5 C8 122.8(4) . .
C6 C5 C8 119.0(4) . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C76 C75 C80 117.8(4) . .
C76 C75 C66 120.8(4) . .
C80 C75 C66 121.3(4) . .
C58 C59 C60 116.1(4) . .
C58 C59 C62 122.5(4) . .
C60 C59 C62 121.4(4) . .
C70 C71 C72 118.0(4) . .
C70 C71 C74 121.6(4) . .
C72 C71 C74 120.4(4) . .
C73 C72 C71 120.4(5) . .
C73 C72 H72 119.8 . .
C71 C72 H72 119.8 . .
C3 C2 C7 118.2(4) . .
C3 C2 C1 121.3(4) . .
C7 C2 C1 120.4(4) . .
C88 C87 C86 121.6(5) . .
C88 C87 H87 119.2 . .
C86 C87 H87 119.2 . .
C64 C63 C62 122.9(4) . .
C64 C63 H63 118.6 . .
C62 C63 H63 118.6 . .
C31 C30 C29 121.4(5) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C87 C88 C83 121.8(4) . .
C87 C88 H88 119.1 . .
C83 C88 H88 119.1 . .
C6 C7 C2 120.3(5) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C68 C73 C72 120.8(5) . .
C68 C73 H73 119.6 . .
C72 C73 H73 119.6 . .
O15 C74 O16 125.6(4) . .
O15 C74 C71 116.9(5) . .
O16 C74 C71 117.4(4) . .
C79 C78 C77 118.1(4) . .
C79 C78 C81 121.2(5) . .
C77 C78 C81 120.6(5) . .
O18 C81 O17 125.4(4) . .
O18 C81 C78 116.7(4) . .
O17 C81 C78 117.9(4) . .
C87 C86 C85 116.5(5) . .
C87 C86 C89 121.9(4) . .
C85 C86 C89 121.7(4) . .
C75 C76 C77 121.4(5) . .
C75 C76 H76 119.3 . .
C77 C76 H76 119.3 . .
C91 C90 C89 121.9(4) . .
C91 C90 H90 119.1 . .
C89 C90 H90 119.1 . .
C78 C77 C76 120.5(5) . .
C78 C77 H77 119.7 . .
C76 C77 H77 119.7 . .
C94 C89 C90 118.5(4) . .
C94 C89 C86 120.3(4) . .
C90 C89 C86 121.0(4) . .
C33 C32 C31 115.0(5) . .
C33 C32 C35 121.3(4) . .
C31 C32 C35 123.7(4) . .
C37 C36 C35 122.1(4) . .
C37 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C38 C37 C36 118.3(4) . .
C38 C37 C41 120.3(4) . .
C36 C37 C41 121.0(4) . .
C37 C38 C39 121.8(5) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C40 C35 C36 117.4(4) . .
C40 C35 C32 120.2(4) . .
C36 C35 C32 122.2(4) . .
C38 C39 C40 118.4(4) . .
C38 C39 C48 120.9(5) . .
C40 C39 C48 120.3(4) . .
C56 C61 C60 121.4(5) . .
C56 C61 H61 119.3 . .
C60 C61 H61 119.3 . .
C93 C94 C89 121.2(4) . .
C93 C94 H94 119.4 . .
C89 C94 H94 119.4 . .
C90 C91 C92 118.0(5) . .
C90 C91 C95 121.1(4) . .
C92 C91 C95 120.4(5) . .
C100 C95 C96 115.5(5) . .
C100 C95 C91 122.9(5) . .
C96 C95 C91 121.5(5) . .
C94 C93 C92 118.3(4) . .
C94 C93 C102 120.7(4) . .
C92 C93 C102 120.5(4) . .
C103 C102 C107 116.6(5) . .
C103 C102 C93 121.9(5) . .
C107 C102 C93 121.1(5) . .
C39 C40 C35 121.9(4) . .
C39 C40 H40 119.1 . .
C35 C40 H40 119.1 . .
C85 C84 C83 119.5(5) . .
C85 C84 H84 120.2 . .
C83 C84 H84 120.2 . .
C49 C48 C53 116.8(5) . .
C49 C48 C39 124.1(5) . .
C53 C48 C39 118.5(5) . .
C91 C92 C93 122.1(5) . .
C91 C92 H92 119.0 . .
C93 C92 H92 119.0 . .
C51 C50 C49 120.6(5) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C73 C68 C69 118.1(4) . .
C73 C68 C64 121.4(4) . .
C69 C68 C64 120.5(4) . .
C70 C69 C68 121.7(5) . .
C70 C69 H69 119.1 . .
C68 C69 H69 119.1 . .
C34 C33 C32 122.5(5) . .
C34 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
C29 C34 C33 122.7(5) . .
C29 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
C71 C70 C69 121.0(5) . .
C71 C70 H70 119.5 . .
C69 C70 H70 119.5 . .
C7 C6 C5 121.2(5) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C30 C31 C32 122.6(5) . .
C30 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C75 C80 C79 120.3(5) . .
C75 C80 H80 119.8 . .
C79 C80 H80 119.8 . .
C78 C79 C80 121.7(5) . .
C78 C79 H79 119.2 . .
C80 C79 H79 119.2 . .
C84 C85 C86 122.3(5) . .
C84 C85 H85 118.9 . .
C86 C85 H85 118.9 . .
C59 C58 C57 122.3(5) . .
C59 C58 H58 118.9 . .
C57 C58 H58 118.9 . .
C106 C107 C102 120.9(5) . .
C106 C107 H107 119.5 . .
C102 C107 H107 119.5 . .
C61 C60 C59 121.9(5) . .
C61 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
C58 C57 C56 122.0(5) . .
C58 C57 H57 119.0 . .
C56 C57 H57 119.0 . .
C102 C103 C104 122.5(5) . .
C102 C103 H103 118.7 . .
C104 C103 H103 118.7 . .
C98 C97 C96 122.5(6) . .
C98 C97 H97 118.7 . .
C96 C97 H97 118.7 . .
C95 C100 C99 122.8(6) . .
C95 C100 H100 118.6 . .
C99 C100 H100 118.6 . .
C98 C99 C100 121.1(6) . .
C98 C99 H99 119.4 . .
C100 C99 H99 119.4 . .
C97 C96 C95 121.1(6) . .
C97 C96 H96 119.5 . .
C95 C96 H96 119.5 . .
C81 O18 Cu5 123.8(3) . 7_656
C74 O15 Cu6 125.8(3) . 7_646
C99 C98 C97 116.1(5) . .
C99 C98 C101 122.0(5) . .
C97 C98 C101 121.8(5) . .
C105 C104 C103 120.2(5) . .
C105 C104 H104 119.9 . .
C103 C104 H104 119.9 . .
C105 C106 C107 121.6(5) . .
C105 C106 H106 119.2 . .
C107 C106 H106 119.2 . .
C106 C105 C104 118.1(5) . .
C106 C105 C108 121.9(5) . .
C104 C105 C108 119.8(5) . .
O23 C101 O24 125.7(5) . .
O23 C101 C98 118.2(5) . .
O24 C101 C98 116.0(5) . .
C101 O23 Cu6 119.3(4) . 2_655
C101 O24 Cu6 125.1(3) . 8_445
O22 C108 O21 126.5(5) . .
O22 C108 C105 117.2(5) . .
O21 C108 C105 116.2(5) . .
C108 O21 Cu5 120.7(3) . 2_655
C108 O22 Cu5 123.4(3) . 8_455
C15 C14 C19 117.7(4) . .
C15 C14 C10 122.1(4) . .
C19 C14 C10 120.1(4) . .
C14 C15 C16 121.5(4) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C18 C19 C14 120.5(5) . .
C18 C19 H19 119.7 . .
C14 C19 H19 119.7 . .
C15 C16 C17 121.5(5) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C17 C18 C19 121.6(5) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C17 C16 117.2(4) . .
C18 C17 C20 121.2(4) . .
C16 C17 C20 121.5(4) . .
O4 C20 O3 124.5(4) . .
O4 C20 C17 118.1(4) . .
O3 C20 C17 117.3(4) . .
C20 O3 Cu1 122.3(3) . 4_445
C20 O4 Cu2 124.7(3) . 4_445
C48 C49 C50 122.8(5) . .
C48 C49 H49 118.6 . .
C50 C49 H49 118.6 . .
C52 C53 C48 120.0(5) . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
C51 C52 C53 121.8(6) . .
C51 C52 H52 119.1 . .
C53 C52 H52 119.1 . .
C52 C51 C50 118.0(5) . .
C52 C51 C54 120.2(5) . .
C50 C51 C54 121.2(5) . .
C46 C41 C42 116.7(5) . .
C46 C41 C37 120.4(4) . .
C42 C41 C37 122.6(4) . .
C41 C46 C45 122.1(5) . .
C41 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C43 C42 C41 122.2(5) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C44 C45 C46 120.0(5) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C42 C43 C44 120.1(5) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 118.4(5) . .
C45 C44 C47 119.9(5) . .
C43 C44 C47 121.7(5) . .
O9 C47 O10 126.5(5) . .
O9 C47 C44 116.4(5) . .
O10 C47 C44 117.1(5) . .
C47 O10 Cu1 121.1(3) . 5_556
C47 O9 Cu2 122.6(3) . 5_556
O11 C54 O12 125.9(5) . .
O11 C54 C51 118.1(5) . .
O12 C54 C51 116.0(5) . .
C54 O11 Cu1 119.5(4) . 8_556
C54 O12 Cu2 124.5(3) . 8_556
O28 C113 N3 117.5(9) . .
O28 C113 H113 121.3 . .
N3 C113 H113 121.3 . .
O30 C115 N4 124.8(10) . .
O30 C115 H115 117.6 . .
N4 C115 H115 117.6 . .
C113 N3 C114 119.1(11) . .
C113 N3 H3A 120.4 . .
C114 N3 H3A 120.4 . .
O27 C111 N2 127.7(9) . .
O27 C111 H111 116.2 . .
N2 C111 H111 116.2 . .
C111 N2 C112 120.7(8) . .
C111 N2 H2 119.7 . .
C112 N2 H2 119.7 . .
C115 N4 C116 120.1(9) . .
C115 N4 H4A 120.0 . .
C116 N4 H4A 120.0 . .
N2 C112 H11A 109.5 . .
N2 C112 H11B 109.5 . .
H11A C112 H11B 109.5 . .
N2 C112 H11C 109.5 . .
H11A C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
N4 C116 H11D 109.5 . .
N4 C116 H11E 109.5 . .
H11D C116 H11E 109.5 . .
N4 C116 H11F 109.5 . .
H11D C116 H11F 109.5 . .
H11E C116 H11F 109.5 . .
N3 C114 H11G 109.5 . .
N3 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
N3 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C117 O25A Cu3 155.1(11) . .
C117 N5A C1'A 129.0(8) . .
C117 O25B Cu3 158.0(9) . .
C117 N5B C1'B 126.5(7) . .
O25B C117 N5B 119.0(10) . .
O25A C117 N5A 117.9(10) . .
C2'A N1A C110 122.7(8) . .
O26 C2'A N1A 129.1(10) . .
C2'B N1B C110 115.2(13) . .
O26 C2'B N1B 127.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.949(3) 8_455
Cu1 O10 1.954(3) 5_556
Cu1 O3 1.969(3) 4_455
Cu1 O1 1.982(3) .
Cu1 O29 2.172(4) .
Cu1 Cu2 2.6224(8) .
Cu4 O20 1.969(3) .
Cu4 O14 1.972(3) .
Cu4 O8 1.985(3) .
Cu4 O6 1.987(3) .
Cu4 O26 2.135(5) .
Cu4 Cu3 2.6250(7) .
Cu3 O19 1.946(3) .
Cu3 O5 1.950(3) .
Cu3 O7 1.952(3) .
Cu3 O13 1.955(3) .
Cu3 O25B 2.171(8) .
Cu3 O25A 2.173(11) .
Cu2 O2 1.963(3) .
Cu2 O4 1.967(3) 4_455
Cu2 O12 1.968(4) 8_455
Cu2 O9 1.975(3) 5_556
Cu2 O30 2.131(4) .
Cu6 O16 1.954(3) .
Cu6 O23 1.959(3) 2_655
Cu6 O24 1.966(4) 8_546
Cu6 O15 1.974(3) 7_646
Cu6 O27 2.160(4) .
Cu6 Cu6 2.6229(11) 7_646
Cu5 O21 1.959(3) 2_655
Cu5 O17 1.968(3) .
Cu5 O22 1.973(3) 8_556
Cu5 O18 1.974(3) 7_656
Cu5 O28 2.158(4) .
Cu5 Cu5 2.6189(11) 7_656
O7 C28 1.258(5) .
O5 C27 1.268(5) .
O13 C55 1.263(5) .
O19 C82 1.263(5) .
O2 C1 1.257(5) .
O14 C55 1.246(5) .
O20 C82 1.262(5) .
O1 C1 1.251(5) .
O8 C28 1.271(5) .
O16 C74 1.265(6) .
O27 C111 1.202(9) .
O6 C27 1.261(5) .
O17 C81 1.264(6) .
O30 C115 1.182(10) .
O26 C2'A 1.083(10) .
O26 C2'B 1.102(16) .
C55 C56 1.492(6) .
C27 C24 1.489(6) .
O28 C113 1.254(8) .
C82 C83 1.491(6) .
C56 C57 1.373(6) .
C56 C61 1.374(6) .
C24 C25 1.379(6) .
C24 C23 1.390(6) .
C8 C13 1.387(6) .
C8 C9 1.390(6) .
C8 C5 1.492(6) .
C11 C10 1.395(7) .
C11 C12 1.395(7) .
C10 C9 1.410(6) .
C10 C14 1.502(6) .
C13 C12 1.406(6) .
C83 C88 1.394(6) .
C83 C84 1.395(6) .
C12 C21 1.481(6) .
C28 C29 1.457(6) .
C29 C34 1.359(7) .
C29 C30 1.392(6) .
C3 C4 1.378(6) .
C3 C2 1.392(6) .
C3 H3 0.9300 .
C65 C66 1.376(6) .
C65 C64 1.379(6) .
C65 H65 0.9300 .
C22 C23 1.382(6) .
C22 C21 1.389(6) .
C22 H22 0.9300 .
C62 C63 1.390(6) .
C62 C67 1.399(6) .
C62 C59 1.472(6) .
C23 H23 0.9300 .
C26 C25 1.387(6) .
C26 C21 1.401(6) .
C26 H26 0.9300 .
C4 C5 1.386(6) .
C4 H4 0.9300 .
C64 C63 1.387(6) .
C64 C68 1.504(6) .
C67 C66 1.383(6) .
C67 H67 0.9300 .
C66 C75 1.484(6) .
C1 C2 1.502(6) .
C5 C6 1.401(6) .
C25 H25 0.9300 .
C75 C76 1.383(6) .
C75 C80 1.387(7) .
C59 C58 1.362(6) .
C59 C60 1.380(6) .
C71 C70 1.362(7) .
C71 C72 1.406(7) .
C71 C74 1.502(6) .
C72 C73 1.385(6) .
C72 H72 0.9300 .
C2 C7 1.394(6) .
C87 C88 1.352(6) .
C87 C86 1.397(6) .
C87 H87 0.9300 .
C63 H63 0.9300 .
C30 C31 1.364(7) .
C30 H30 0.9300 .
C88 H88 0.9300 .
C7 C6 1.380(6) .
C7 H7 0.9300 .
C73 C68 1.370(6) .
C73 H73 0.9300 .
C74 O15 1.247(6) .
C78 C79 1.375(7) .
C78 C77 1.382(7) .
C78 C81 1.489(6) .
C81 O18 1.250(6) .
C86 C85 1.411(7) .
C86 C89 1.489(6) .
C76 C77 1.390(6) .
C76 H76 0.9300 .
C90 C91 1.373(7) .
C90 C89 1.397(6) .
C90 H90 0.9300 .
C77 H77 0.9300 .
C89 C94 1.383(6) .
C32 C33 1.375(6) .
C32 C31 1.385(6) .
C32 C35 1.475(6) .
C36 C37 1.394(7) .
C36 C35 1.407(6) .
C36 H36 0.9300 .
C37 C38 1.386(7) .
C37 C41 1.482(6) .
C38 C39 1.394(7) .
C38 H38 0.9300 .
C35 C40 1.398(6) .
C39 C40 1.395(7) .
C39 C48 1.468(6) .
C61 C60 1.377(6) .
C61 H61 0.9300 .
C94 C93 1.380(6) .
C94 H94 0.9300 .
C91 C92 1.380(7) .
C91 C95 1.484(7) .
C95 C100 1.321(7) .
C95 C96 1.384(7) .
C93 C92 1.396(7) .
C93 C102 1.498(6) .
C102 C103 1.371(7) .
C102 C107 1.385(7) .
C40 H40 0.9300 .
C84 C85 1.377(7) .
C84 H84 0.9300 .
C48 C49 1.344(7) .
C48 C53 1.421(7) .
C92 H92 0.9300 .
C50 C51 1.375(7) .
C50 C49 1.377(7) .
C50 H50 0.9300 .
C68 C69 1.380(7) .
C69 C70 1.371(7) .
C69 H69 0.9300 .
C33 C34 1.363(7) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C70 H70 0.9300 .
C6 H6 0.9300 .
C31 H31 0.9300 .
C80 C79 1.391(7) .
C80 H80 0.9300 .
C79 H79 0.9300 .
C85 H85 0.9300 .
C58 C57 1.366(6) .
C58 H58 0.9300 .
C107 C106 1.379(7) .
C107 H107 0.9300 .
C60 H60 0.9300 .
C57 H57 0.9300 .
C103 C104 1.377(7) .
C103 H103 0.9300 .
C97 C98 1.349(8) .
C97 C96 1.374(8) .
C97 H97 0.9300 .
C100 C99 1.407(8) .
C100 H100 0.9300 .
C99 C98 1.336(7) .
C99 H99 0.9300 .
C96 H96 0.9300 .
O18 Cu5 1.974(3) 7_656
O15 Cu6 1.973(3) 7_646
C98 C101 1.489(7) .
C104 C105 1.375(7) .
C104 H104 0.9300 .
C106 C105 1.364(7) .
C106 H106 0.9300 .
C105 C108 1.503(6) .
C101 O23 1.248(6) .
C101 O24 1.265(6) .
O23 Cu6 1.959(3) 2_655
O24 Cu6 1.966(4) 8_445
C108 O22 1.244(6) .
C108 O21 1.260(6) .
O21 Cu5 1.959(3) 2_655
O22 Cu5 1.973(3) 8_455
C14 C15 1.375(6) .
C14 C19 1.396(6) .
C15 C16 1.379(6) .
C15 H15 0.9300 .
C19 C18 1.389(6) .
C19 H19 0.9300 .
C16 C17 1.389(6) .
C16 H16 0.9300 .
C18 C17 1.382(7) .
C18 H18 0.9300 .
C17 C20 1.477(6) .
C20 O4 1.251(5) .
C20 O3 1.255(5) .
O3 Cu1 1.969(3) 4_445
O4 Cu2 1.967(3) 4_445
C49 H49 0.9300 .
C53 C52 1.376(7) .
C53 H53 0.9300 .
C52 C51 1.360(7) .
C52 H52 0.9300 .
C51 C54 1.508(7) .
C41 C46 1.362(7) .
C41 C42 1.390(7) .
C46 C45 1.404(7) .
C46 H46 0.9300 .
C42 C43 1.380(7) .
C42 H42 0.9300 .
C45 C44 1.374(7) .
C45 H45 0.9300 .
C43 C44 1.386(7) .
C43 H43 0.9300 .
C44 C47 1.497(7) .
C47 O9 1.257(6) .
C47 O10 1.259(6) .
O10 Cu1 1.954(3) 5_556
O9 Cu2 1.975(3) 5_556
C54 O11 1.249(6) .
C54 O12 1.252(6) .
O11 Cu1 1.949(3) 8_556
O12 Cu2 1.968(4) 8_556
C113 N3 1.353(11) .
C113 H113 0.9300 .
C115 N4 1.361(10) .
C115 H115 0.9300 .
N3 C114 1.540(8) .
N3 H3A 0.8600 .
C111 N2 1.312(10) .
C111 H111 0.9300 .
N2 C112 1.444(8) .
N2 H2 0.8600 .
N4 C116 1.484(8) .
N4 H4A 0.8600 .
C110 N1A 1.454(8) .
C110 N1B 1.471(9) .
C112 H11A 0.9600 .
C112 H11B 0.9600 .
C112 H11C 0.9600 .
C116 H11D 0.9600 .
C116 H11E 0.9600 .
C116 H11F 0.9600 .
C114 H11G 0.9600 .
C114 H11H 0.9600 .
C114 H11I 0.9600 .
O25A C117 1.207(12) .
N5A C117 1.427(8) .
N5A C1'A 1.526(8) .
O25B C117 1.193(11) .
N5B C117 1.397(7) .
N5B C1'B 1.529(8) .
N1A C2'A 1.356(11) .
N1B C2'B 1.421(17) .
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_4
Cu4 O14 C55 O13 0.0(7) .
Cu4 O14 C55 C56 179.5(3) .
Cu3 O13 C55 O14 4.8(7) .
Cu3 O13 C55 C56 -174.7(3) .
Cu4 O6 C27 O5 -1.4(6) .
Cu4 O6 C27 C24 177.9(3) .
Cu3 O5 C27 O6 6.6(7) .
Cu3 O5 C27 C24 -172.8(3) .
Cu4 O20 C82 O19 6.0(6) .
Cu4 O20 C82 C83 -170.2(3) .
Cu3 O19 C82 O20 -0.7(7) .
Cu3 O19 C82 C83 175.5(3) .
O14 C55 C56 C57 1.6(8) .
O13 C55 C56 C57 -178.9(5) .
O14 C55 C56 C61 -174.0(5) .
O13 C55 C56 C61 5.5(8) .
O6 C27 C24 C25 169.2(4) .
O5 C27 C24 C25 -11.4(7) .
O6 C27 C24 C23 -14.3(7) .
O5 C27 C24 C23 165.1(4) .
C12 C11 C10 C9 0.2(8) .
C12 C11 C10 C14 -177.8(5) .
C13 C8 C9 C10 4.1(8) .
C5 C8 C9 C10 -170.9(4) .
C11 C10 C9 C8 -2.6(8) .
C14 C10 C9 C8 175.5(4) .
C9 C8 C13 C12 -3.2(8) .
C5 C8 C13 C12 171.7(5) .
O20 C82 C83 C88 163.5(4) .
O19 C82 C83 C88 -13.0(6) .
O20 C82 C83 C84 -10.5(7) .
O19 C82 C83 C84 173.0(4) .
C10 C11 C12 C13 0.7(8) .
C10 C11 C12 C21 -179.4(5) .
C8 C13 C12 C11 0.8(8) .
C8 C13 C12 C21 -179.1(4) .
Cu3 O7 C28 O8 -3.8(7) .
Cu3 O7 C28 C29 173.4(3) .
Cu4 O8 C28 O7 8.9(6) .
Cu4 O8 C28 C29 -168.2(3) .
O7 C28 C29 C34 -0.7(7) .
O8 C28 C29 C34 176.6(5) .
O7 C28 C29 C30 -174.6(5) .
O8 C28 C29 C30 2.7(7) .
C21 C22 C23 C24 -2.0(7) .
C25 C24 C23 C22 0.8(7) .
C27 C24 C23 C22 -175.7(4) .
C2 C3 C4 C5 -0.8(7) .
C23 C22 C21 C26 1.2(7) .
C23 C22 C21 C12 177.8(4) .
C25 C26 C21 C22 0.5(8) .
C25 C26 C21 C12 -176.1(5) .
C11 C12 C21 C22 30.9(8) .
C13 C12 C21 C22 -149.2(5) .
C11 C12 C21 C26 -152.6(5) .
C13 C12 C21 C26 27.2(7) .
C66 C65 C64 C63 -1.4(8) .
C66 C65 C64 C68 175.4(5) .
C63 C62 C67 C66 -1.6(8) .
C59 C62 C67 C66 179.4(5) .
C64 C65 C66 C67 1.1(8) .
C64 C65 C66 C75 -174.6(5) .
C62 C67 C66 C65 0.5(8) .
C62 C67 C66 C75 176.0(5) .
Cu1 O1 C1 O2 5.5(7) .
Cu1 O1 C1 C2 -171.3(3) .
Cu2 O2 C1 O1 -9.8(7) .
Cu2 O2 C1 C2 167.0(3) .
C3 C4 C5 C6 -2.9(7) .
C3 C4 C5 C8 171.5(4) .
C13 C8 C5 C4 140.0(5) .
C9 C8 C5 C4 -45.0(7) .
C13 C8 C5 C6 -45.6(7) .
C9 C8 C5 C6 129.3(5) .
C23 C24 C25 C26 0.9(7) .
C27 C24 C25 C26 177.6(5) .
C21 C26 C25 C24 -1.6(8) .
C65 C66 C75 C76 -44.5(7) .
C67 C66 C75 C76 140.0(5) .
C65 C66 C75 C80 130.5(6) .
C67 C66 C75 C80 -45.0(8) .
C63 C62 C59 C58 0.4(9) .
C67 C62 C59 C58 179.4(5) .
C63 C62 C59 C60 177.1(5) .
C67 C62 C59 C60 -3.9(8) .
C70 C71 C72 C73 -1.8(9) .
C74 C71 C72 C73 175.7(5) .
C4 C3 C2 C7 4.5(7) .
C4 C3 C2 C1 -171.5(4) .
O1 C1 C2 C3 170.7(5) .
O2 C1 C2 C3 -6.4(7) .
O1 C1 C2 C7 -5.2(7) .
O2 C1 C2 C7 177.8(5) .
C65 C64 C63 C62 0.2(8) .
C68 C64 C63 C62 -176.6(5) .
C67 C62 C63 C64 1.3(8) .
C59 C62 C63 C64 -179.7(5) .
C34 C29 C30 C31 -1.8(8) .
C28 C29 C30 C31 172.3(5) .
C86 C87 C88 C83 -1.1(8) .
C84 C83 C88 C87 1.5(7) .
C82 C83 C88 C87 -172.7(5) .
C3 C2 C7 C6 -4.4(8) .
C1 C2 C7 C6 171.6(5) .
C71 C72 C73 C68 1.0(8) .
Cu6 O16 C74 O15 6.0(7) .
Cu6 O16 C74 C71 -171.3(3) .
C70 C71 C74 O15 3.4(8) .
C72 C71 C74 O15 -174.0(5) .
C70 C71 C74 O16 -179.1(5) .
C72 C71 C74 O16 3.4(8) .
Cu5 O17 C81 O18 7.4(7) .
Cu5 O17 C81 C78 -170.2(3) .
C79 C78 C81 O18 -175.1(5) .
C77 C78 C81 O18 -0.2(8) .
C79 C78 C81 O17 2.8(8) .
C77 C78 C81 O17 177.7(5) .
C88 C87 C86 C85 -0.3(7) .
C88 C87 C86 C89 -179.6(5) .
C80 C75 C76 C77 -4.0(8) .
C66 C75 C76 C77 171.2(5) .
C79 C78 C77 C76 3.5(8) .
C81 C78 C77 C76 -171.5(5) .
C75 C76 C77 C78 -0.1(8) .
C91 C90 C89 C94 1.6(8) .
C91 C90 C89 C86 -174.5(5) .
C87 C86 C89 C94 22.5(8) .
C85 C86 C89 C94 -156.8(5) .
C87 C86 C89 C90 -161.4(5) .
C85 C86 C89 C90 19.2(8) .
C35 C36 C37 C38 -0.8(8) .
C35 C36 C37 C41 171.6(5) .
C36 C37 C38 C39 1.9(9) .
C41 C37 C38 C39 -170.5(5) .
C37 C36 C35 C40 0.8(8) .
C37 C36 C35 C32 -175.0(5) .
C33 C32 C35 C40 -4.0(8) .
C31 C32 C35 C40 175.6(5) .
C33 C32 C35 C36 171.7(5) .
C31 C32 C35 C36 -8.8(8) .
C37 C38 C39 C40 -2.9(9) .
C37 C38 C39 C48 171.1(5) .
C57 C56 C61 C60 -0.4(9) .
C55 C56 C61 C60 175.4(5) .
C90 C89 C94 C93 -0.5(8) .
C86 C89 C94 C93 175.6(5) .
C89 C90 C91 C92 -1.4(9) .
C89 C90 C91 C95 170.4(5) .
C90 C91 C95 C100 -174.4(6) .
C92 C91 C95 C100 -2.8(10) .
C90 C91 C95 C96 2.2(10) .
C92 C91 C95 C96 173.8(6) .
C89 C94 C93 C92 -0.6(8) .
C89 C94 C93 C102 -173.2(5) .
C94 C93 C102 C103 -171.9(6) .
C92 C93 C102 C103 15.8(9) .
C94 C93 C102 C107 15.6(8) .
C92 C93 C102 C107 -156.7(6) .
C38 C39 C40 C35 2.9(9) .
C48 C39 C40 C35 -171.2(5) .
C36 C35 C40 C39 -1.8(8) .
C32 C35 C40 C39 174.0(5) .
C88 C83 C84 C85 -0.5(7) .
C82 C83 C84 C85 173.5(4) .
C38 C39 C48 C49 20.6(9) .
C40 C39 C48 C49 -165.6(6) .
C38 C39 C48 C53 -149.7(6) .
C40 C39 C48 C53 24.2(9) .
C90 C91 C92 C93 0.1(9) .
C95 C91 C92 C93 -171.7(5) .
C94 C93 C92 C91 0.8(9) .
C102 C93 C92 C91 173.4(5) .
C72 C73 C68 C69 1.0(8) .
C72 C73 C68 C64 -177.7(5) .
C65 C64 C68 C73 42.1(8) .
C63 C64 C68 C73 -141.2(6) .
C65 C64 C68 C69 -136.5(6) .
C63 C64 C68 C69 40.2(8) .
C73 C68 C69 C70 -2.1(9) .
C64 C68 C69 C70 176.5(5) .
C31 C32 C33 C34 0.6(9) .
C35 C32 C33 C34 -179.8(6) .
C30 C29 C34 C33 0.8(9) .
C28 C29 C34 C33 -173.5(5) .
C32 C33 C34 C29 -0.2(10) .
C72 C71 C70 C69 0.7(9) .
C74 C71 C70 C69 -176.8(6) .
C68 C69 C70 C71 1.3(10) .
C2 C7 C6 C5 0.7(9) .
C4 C5 C6 C7 3.0(8) .
C8 C5 C6 C7 -171.6(5) .
C29 C30 C31 C32 2.4(9) .
C33 C32 C31 C30 -1.6(9) .
C35 C32 C31 C30 178.8(5) .
C76 C75 C80 C79 4.7(9) .
C66 C75 C80 C79 -170.5(5) .
C77 C78 C79 C80 -2.8(9) .
C81 C78 C79 C80 172.2(5) .
C75 C80 C79 C78 -1.3(10) .
C83 C84 C85 C86 -0.8(8) .
C87 C86 C85 C84 1.2(8) .
C89 C86 C85 C84 -179.4(5) .
C60 C59 C58 C57 2.8(9) .
C62 C59 C58 C57 179.6(6) .
C103 C102 C107 C106 -4.3(9) .
C93 C102 C107 C106 168.6(5) .
C56 C61 C60 C59 1.8(10) .
C58 C59 C60 C61 -2.9(9) .
C62 C59 C60 C61 -179.8(5) .
C59 C58 C57 C56 -1.5(10) .
C61 C56 C57 C58 0.3(9) .
C55 C56 C57 C58 -175.6(5) .
C107 C102 C103 C104 2.6(9) .
C93 C102 C103 C104 -170.2(6) .
C96 C95 C100 C99 -4.6(11) .
C91 C95 C100 C99 172.1(7) .
C95 C100 C99 C98 -3.3(12) .
C98 C97 C96 C95 0.4(12) .
C100 C95 C96 C97 6.0(11) .
C91 C95 C96 C97 -170.8(6) .
O17 C81 O18 Cu5 -8.1(7) 7_656
C78 C81 O18 Cu5 169.5(3) 7_656
O16 C74 O15 Cu6 -7.1(8) 7_646
C71 C74 O15 Cu6 170.1(3) 7_646
C100 C99 C98 C97 9.6(11) .
C100 C99 C98 C101 -168.6(7) .
C96 C97 C98 C99 -8.2(11) .
C96 C97 C98 C101 170.0(7) .
C102 C103 C104 C105 0.4(10) .
C102 C107 C106 C105 3.1(10) .
C107 C106 C105 C104 -0.1(9) .
C107 C106 C105 C108 -174.1(5) .
C103 C104 C105 C106 -1.7(9) .
C103 C104 C105 C108 172.5(6) .
C99 C98 C101 O23 -24.2(10) .
C97 C98 C101 O23 157.6(6) .
C99 C98 C101 O24 151.9(7) .
C97 C98 C101 O24 -26.2(9) .
O24 C101 O23 Cu6 -10.5(8) 2_655
C98 C101 O23 Cu6 165.3(4) 2_655
O23 C101 O24 Cu6 14.7(9) 8_445
C98 C101 O24 Cu6 -161.1(4) 8_445
C106 C105 C108 O22 -175.0(5) .
C104 C105 C108 O22 11.1(8) .
C106 C105 C108 O21 7.0(8) .
C104 C105 C108 O21 -166.9(5) .
O22 C108 O21 Cu5 -7.9(8) 2_655
C105 C108 O21 Cu5 169.9(3) 2_655
O21 C108 O22 Cu5 8.8(8) 8_455
C105 C108 O22 Cu5 -168.9(3) 8_455
C11 C10 C14 C15 -141.5(5) .
C9 C10 C14 C15 40.4(7) .
C11 C10 C14 C19 42.2(7) .
C9 C10 C14 C19 -135.9(5) .
C19 C14 C15 C16 1.4(7) .
C10 C14 C15 C16 -175.1(4) .
C15 C14 C19 C18 -1.8(8) .
C10 C14 C19 C18 174.7(5) .
C14 C15 C16 C17 -0.4(8) .
C14 C19 C18 C17 1.2(9) .
C19 C18 C17 C16 -0.2(8) .
C19 C18 C17 C20 -177.0(5) .
C15 C16 C17 C18 -0.2(8) .
C15 C16 C17 C20 176.6(5) .
C18 C17 C20 O4 -7.7(7) .
C16 C17 C20 O4 175.6(5) .
C18 C17 C20 O3 172.5(5) .
C16 C17 C20 O3 -4.2(7) .
O4 C20 O3 Cu1 1.8(7) 4_445
C17 C20 O3 Cu1 -178.4(3) 4_445
O3 C20 O4 Cu2 -7.1(7) 4_445
C17 C20 O4 Cu2 173.1(3) 4_445
C53 C48 C49 C50 1.1(10) .
C39 C48 C49 C50 -169.3(6) .
C51 C50 C49 C48 -0.6(10) .
C49 C48 C53 C52 0.2(10) .
C39 C48 C53 C52 171.1(6) .
C48 C53 C52 C51 -2.0(11) .
C53 C52 C51 C50 2.5(10) .
C53 C52 C51 C54 -168.9(6) .
C49 C50 C51 C52 -1.2(9) .
C49 C50 C51 C54 170.1(6) .
C38 C37 C41 C46 19.4(9) .
C36 C37 C41 C46 -152.8(6) .
C38 C37 C41 C42 -166.8(6) .
C36 C37 C41 C42 21.0(9) .
C42 C41 C46 C45 -3.3(9) .
C37 C41 C46 C45 170.8(6) .
C46 C41 C42 C43 4.5(9) .
C37 C41 C42 C43 -169.5(6) .
C41 C46 C45 C44 -2.9(10) .
C41 C42 C43 C44 0.5(10) .
C46 C45 C44 C43 7.9(9) .
C46 C45 C44 C47 -171.9(5) .
C42 C43 C44 C45 -6.8(10) .
C42 C43 C44 C47 173.0(6) .
C45 C44 C47 O9 -39.1(8) .
C43 C44 C47 O9 141.1(6) .
C45 C44 C47 O10 138.5(6) .
C43 C44 C47 O10 -41.3(8) .
O9 C47 O10 Cu1 11.3(8) 5_556
C44 C47 O10 Cu1 -166.0(3) 5_556
O10 C47 O9 Cu2 -3.8(8) 5_556
C44 C47 O9 Cu2 173.5(3) 5_556
C52 C51 C54 O11 -178.3(5) .
C50 C51 C54 O11 10.5(8) .
C52 C51 C54 O12 4.3(8) .
C50 C51 C54 O12 -166.9(5) .
O12 C54 O11 Cu1 16.3(7) 8_556
C51 C54 O11 Cu1 -160.8(4) 8_556
O11 C54 O12 Cu2 -13.4(8) 8_556
C51 C54 O12 Cu2 163.7(3) 8_556
Cu5 O28 C113 N3 179.7(7) .
Cu2 O30 C115 N4 171.8(9) .
O28 C113 N3 C114 -19.7(16) .
Cu6 O27 C111 N2 -171.9(10) .
O27 C111 N2 C112 6(2) .
O30 C115 N4 C116 -5.4(19) .
Cu3 O25B C117 N5B -22(4) .
Cu3 O25A C117 N5A -22(5) .
C1'B N5B C117 O25B 12.6(15) .
C1'A N5A C117 O25A 10.5(19) .
Cu4 O26 C2'A N1A 178.0(8) .
C110 N1A C2'A O26 9.3(18) .
Cu4 O26 C2'B N1B 157.1(17) .
C110 N1B C2'B O26 41(3) .
