#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108655.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_4108655
loop_
_publ_author_name
'Jin'an Zhao'
'Liwei Mi'
'Jiyong Hu'
'Hongwei Hou'
'Yaoting Fan'
_publ_section_title
;
 Cation Exchange Induced Tunable Properties of a Nanoporous Octanuclear
 Cu(II) Wheel with Double-Helical Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15222
_journal_page_last               15223
_journal_paper_doi               10.1021/ja8007227
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C528 H468 Cu8 N64 O32'
_chemical_formula_weight         8729.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.488(7)
_cell_length_b                   48.488
_cell_length_c                   33.480(7)
_cell_measurement_temperature    213(2)
_cell_volume                     78714(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1195
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            436162
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9414
_exptl_crystal_density_diffrn    0.737
_exptl_crystal_F_000             18288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         25738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2711
_reflns_number_gt                15927
_reflns_number_total             25738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8007227_si_002_1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        78714(20)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4108655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.491262(14) 0.603379(13) 0.60332(2) 0.0873(3) Uani 1 1 d .
Cu2 Cu 0.672983(14) 0.465369(15) 0.59792(3) 0.0980(3) Uani 1 1 d .
N1 N 0.52273(11) 0.60713(9) 0.64190(18) 0.0869(14) Uani 1 1 d .
N2 N 0.56499(14) 0.61093(11) 0.6668(2) 0.1038(18) Uani 1 1 d .
N3 N 0.55809(9) 0.54717(10) 0.51284(17) 0.0825(13) Uani 1 1 d .
N4 N 0.58939(9) 0.57534(12) 0.48548(19) 0.0980(16) Uani 1 1 d .
N5 N 0.66579(9) 0.49782(12) 0.5621(2) 0.0899(15) Uani 1 1 d .
N6 N 0.66217(10) 0.53963(13) 0.5374(2) 0.1012(17) Uani 1 1 d .
N7 N 0.61353(11) 0.52116(12) 0.7026(2) 0.1001(15) Uani 1 1 d .
N8 N 0.63396(13) 0.55965(12) 0.7240(3) 0.117(2) Uani 1 1 d .
N9 N 0.69693(11) 0.48650(11) 0.6347(2) 0.0964(15) Uani 1 1 d .
N10 N 0.72080(11) 0.52215(13) 0.6597(2) 0.1072(17) Uani 1 1 d .
N11 N 0.75673(11) 0.47671(17) 0.4997(3) 0.119(2) Uani 1 1 d .
N12 N 0.75725(13) 0.51897(17) 0.4750(3) 0.126(2) Uani 1 1 d .
N13 N 0.50843(9) 0.62881(10) 0.56400(16) 0.0789(13) Uani 1 1 d .
N14 N 0.53361(10) 0.66129(10) 0.53659(19) 0.0894(14) Uani 1 1 d .
N15 N 0.47437(17) 0.69064(12) 0.6871(2) 0.118(2) Uani 1 1 d .
N16 N 0.5129(2) 0.70394(12) 0.7195(2) 0.128(2) Uani 1 1 d .
O1 O 0.64255(10) 0.44468(9) 0.57331(16) 0.1104(14) Uani 1 1 d .
O2 O 0.62621(9) 0.44899(10) 0.63507(19) 0.1151(15) Uani 1 1 d .
O3 O 0.47363(8) 0.57854(9) 0.64139(13) 0.0993(13) Uani 1 1 d .
O4 O 0.49282(9) 0.54428(8) 0.60596(14) 0.0940(12) Uani 1 1 d .
O5 O 0.86985(9) 0.43947(9) 0.60755(15) 0.1112(15) Uani 1 1 d .
O6 O 0.90089(8) 0.45968(8) 0.56810(12) 0.0952(12) Uani 1 1 d .
O7 O 0.42532(12) 0.79656(10) 0.5592(2) 0.139(2) Uani 1 1 d .
O8 O 0.43021(11) 0.81384(12) 0.6199(2) 0.136(2) Uani 1 1 d .
C1 C 0.55015(16) 0.60441(11) 0.6336(3) 0.094(2) Uani 1 1 d .
C2 C 0.52036(19) 0.61610(12) 0.6811(2) 0.100(2) Uani 1 1 d .
C3 C 0.49652(18) 0.62319(13) 0.7020(3) 0.115(2) Uani 1 1 d .
H3 H 0.4789 0.6212 0.6905 0.138 Uiso 1 1 calc R
C4 C 0.4999(2) 0.63339(14) 0.7408(3) 0.129(3) Uani 1 1 d .
H4 H 0.4844 0.6391 0.7556 0.155 Uiso 1 1 calc R
C5 C 0.5266(3) 0.63523(17) 0.7581(3) 0.146(3) Uani 1 1 d .
H5 H 0.5286 0.6413 0.7846 0.175 Uiso 1 1 calc R
C6 C 0.5498(2) 0.62817(17) 0.7361(3) 0.129(3) Uani 1 1 d .
H6 H 0.5673 0.6298 0.7479 0.155 Uiso 1 1 calc R
C7 C 0.5476(2) 0.61873(14) 0.6970(4) 0.116(3) Uani 1 1 d .
C8 C 0.59471(15) 0.60925(15) 0.6734(2) 0.135(3) Uani 1 1 d .
H8A H 0.6027 0.5963 0.6546 0.203 Uiso 1 1 calc R
H8B H 0.5983 0.6030 0.7005 0.203 Uiso 1 1 calc R
H8C H 0.6029 0.6273 0.6695 0.203 Uiso 1 1 calc R
C9 C 0.56217(13) 0.59717(12) 0.5958(2) 0.0843(17) Uani 1 1 d .
C10 C 0.55203(12) 0.57357(13) 0.5778(2) 0.0892(18) Uani 1 1 d .
H10 H 0.5388 0.5622 0.5899 0.107 Uiso 1 1 calc R
C11 C 0.56267(12) 0.56811(13) 0.5411(2) 0.0873(17) Uani 1 1 d .
C12 C 0.57378(13) 0.55209(15) 0.4807(2) 0.0927(18) Uani 1 1 d .
C13 C 0.58240(13) 0.58566(14) 0.5226(2) 0.0918(18) Uani 1 1 d .
C14 C 0.59210(13) 0.60932(14) 0.5413(3) 0.097(2) Uani 1 1 d .
C15 C 0.58182(13) 0.61396(12) 0.5778(3) 0.097(2) Uani 1 1 d .
H15 H 0.5882 0.6294 0.5920 0.117 Uiso 1 1 calc R
C16 C 0.61123(13) 0.62852(13) 0.5208(2) 0.129(3) Uani 1 1 d .
H16A H 0.6031 0.6345 0.4958 0.194 Uiso 1 1 calc R
H16B H 0.6285 0.6192 0.5155 0.194 Uiso 1 1 calc R
H16C H 0.6146 0.6444 0.5377 0.194 Uiso 1 1 calc R
C17 C 0.57592(13) 0.53362(15) 0.4458(2) 0.116(2) Uani 1 1 d .
H17A H 0.5768 0.5446 0.4213 0.139 Uiso 1 1 calc R
H17B H 0.5596 0.5218 0.4444 0.139 Uiso 1 1 calc R
C18 C 0.60247(15) 0.5155(2) 0.4496(3) 0.172(4) Uani 1 1 d .
H18A H 0.6187 0.5274 0.4504 0.206 Uiso 1 1 calc R
H18B H 0.6018 0.5051 0.4748 0.206 Uiso 1 1 calc R
C19 C 0.60499(19) 0.4967(2) 0.4174(4) 0.209(5) Uani 1 1 d .
H19A H 0.6070 0.5069 0.3926 0.314 Uiso 1 1 calc R
H19B H 0.5886 0.4852 0.4160 0.314 Uiso 1 1 calc R
H19C H 0.6211 0.4851 0.4214 0.314 Uiso 1 1 calc R
C20 C 0.53723(10) 0.52510(12) 0.51828(18) 0.0871(17) Uani 1 1 d .
H20A H 0.5272 0.5225 0.4932 0.104 Uiso 1 1 calc R
H20B H 0.5239 0.5309 0.5386 0.104 Uiso 1 1 calc R
C21 C 0.55000(12) 0.49757(12) 0.5309(2) 0.0788(16) Uani 1 1 d .
C22 C 0.56263(13) 0.49504(14) 0.5664(2) 0.0970(19) Uani 1 1 d .
H22 H 0.5643 0.5105 0.5833 0.116 Uiso 1 1 calc R
C23 C 0.57310(12) 0.47007(15) 0.5783(2) 0.100(2) Uani 1 1 d .
H23 H 0.5818 0.4686 0.6033 0.120 Uiso 1 1 calc R
C24 C 0.57102(11) 0.44681(12) 0.5540(2) 0.0812(16) Uani 1 1 d .
C25 C 0.55830(12) 0.44970(13) 0.5189(2) 0.0865(17) Uani 1 1 d .
H25 H 0.5566 0.4344 0.5019 0.104 Uiso 1 1 calc R
C26 C 0.54745(11) 0.47496(14) 0.50710(18) 0.0827(16) Uani 1 1 d .
H26 H 0.5383 0.4764 0.4825 0.099 Uiso 1 1 calc R
C27 C 0.58109(12) 0.41965(13) 0.56960(19) 0.0891(18) Uani 1 1 d .
C28 C 0.60507(13) 0.41608(13) 0.5909(2) 0.0950(19) Uani 1 1 d .
C29 C 0.61265(14) 0.39010(15) 0.6046(2) 0.118(2) Uani 1 1 d .
H29 H 0.6287 0.3879 0.6201 0.142 Uiso 1 1 calc R
C30 C 0.59620(17) 0.36737(15) 0.5954(2) 0.121(2) Uani 1 1 d .
H30 H 0.6014 0.3498 0.6044 0.145 Uiso 1 1 calc R
C31 C 0.57366(15) 0.37018(15) 0.5743(2) 0.105(2) Uani 1 1 d .
H31 H 0.5628 0.3547 0.5681 0.126 Uiso 1 1 calc R
C32 C 0.56598(13) 0.39592(14) 0.5613(2) 0.0982(19) Uani 1 1 d .
H32 H 0.5498 0.3976 0.5461 0.118 Uiso 1 1 calc R
C33 C 0.62528(16) 0.43865(15) 0.6007(3) 0.098(2) Uani 1 1 d .
C34 C 0.65964(11) 0.52445(16) 0.5704(3) 0.0902(18) Uani 1 1 d .
C35 C 0.67245(12) 0.49677(18) 0.5233(3) 0.0908(19) Uani 1 1 d .
C36 C 0.68094(13) 0.47461(17) 0.5004(3) 0.104(2) Uani 1 1 d .
H36 H 0.6820 0.4568 0.5115 0.125 Uiso 1 1 calc R
C37 C 0.68768(15) 0.4791(2) 0.4618(3) 0.126(3) Uani 1 1 d .
H37 H 0.6934 0.4642 0.4459 0.152 Uiso 1 1 calc R
C38 C 0.68614(16) 0.5068(3) 0.4443(3) 0.134(3) Uani 1 1 d .
H38 H 0.6913 0.5097 0.4175 0.161 Uiso 1 1 calc R
C39 C 0.67694(14) 0.52875(19) 0.4676(3) 0.113(2) Uani 1 1 d .
H39 H 0.6753 0.5466 0.4571 0.136 Uiso 1 1 calc R
C40 C 0.67053(13) 0.52313(18) 0.5060(3) 0.0957(19) Uani 1 1 d .
C41 C 0.65464(13) 0.56924(13) 0.5313(2) 0.126(3) Uani 1 1 d .
H41A H 0.6432 0.5710 0.5077 0.189 Uiso 1 1 calc R
H41B H 0.6713 0.5801 0.5278 0.189 Uiso 1 1 calc R
H41C H 0.6446 0.5759 0.5544 0.189 Uiso 1 1 calc R
C42 C 0.65187(12) 0.53469(14) 0.6097(2) 0.0853(17) Uani 1 1 d .
C43 C 0.63394(11) 0.52027(12) 0.6345(2) 0.0810(16) Uani 1 1 d .
H43 H 0.6255 0.5039 0.6258 0.097 Uiso 1 1 calc R
C44 C 0.62910(12) 0.53003(15) 0.6703(2) 0.0876(18) Uani 1 1 d .
C45 C 0.61663(18) 0.53950(19) 0.7348(3) 0.111(2) Uani 1 1 d .
C46 C 0.64232(15) 0.55491(16) 0.6846(3) 0.0963(19) Uani 1 1 d .
C47 C 0.65964(14) 0.56929(15) 0.6619(3) 0.105(2) Uani 1 1 d .
C48 C 0.66461(12) 0.55959(14) 0.6241(3) 0.103(2) Uani 1 1 d .
H48 H 0.6766 0.5694 0.6073 0.124 Uiso 1 1 calc R
C49 C 0.67453(15) 0.59512(16) 0.6778(3) 0.159(3) Uani 1 1 d .
H49A H 0.6611 0.6080 0.6883 0.239 Uiso 1 1 calc R
H49B H 0.6847 0.6038 0.6562 0.239 Uiso 1 1 calc R
H49C H 0.6872 0.5898 0.6988 0.239 Uiso 1 1 calc R
C50 C 0.60307(17) 0.53617(16) 0.7738(3) 0.124(2) Uani 1 1 d .
H50A H 0.5928 0.5187 0.7736 0.149 Uiso 1 1 calc R
H50B H 0.6174 0.5347 0.7944 0.149 Uiso 1 1 calc R
C51 C 0.5842(2) 0.5582(2) 0.7850(3) 0.156(3) Uani 1 1 d .
H51A H 0.5690 0.5586 0.7657 0.187 Uiso 1 1 calc R
H51B H 0.5940 0.5758 0.7829 0.187 Uiso 1 1 calc R
C52 C 0.5719(2) 0.5559(2) 0.8273(3) 0.195(4) Uani 1 1 d .
H52A H 0.5622 0.5384 0.8299 0.292 Uiso 1 1 calc R
H52B H 0.5591 0.5709 0.8318 0.292 Uiso 1 1 calc R
H52C H 0.5866 0.5567 0.8469 0.292 Uiso 1 1 calc R
C53 C 0.59643(13) 0.49634(13) 0.70175(19) 0.0968(19) Uani 1 1 d .
H53A H 0.5992 0.4862 0.7267 0.116 Uiso 1 1 calc R
H53B H 0.6027 0.4845 0.6798 0.116 Uiso 1 1 calc R
C54 C 0.56520(13) 0.50190(14) 0.69636(17) 0.0868(17) Uani 1 1 d .
C55 C 0.55460(14) 0.52865(13) 0.68823(17) 0.0888(17) Uani 1 1 d .
H55 H 0.5667 0.5436 0.6850 0.107 Uiso 1 1 calc R
C56 C 0.52653(13) 0.53252(12) 0.68515(17) 0.0837(16) Uani 1 1 d .
H56 H 0.5196 0.5504 0.6808 0.100 Uiso 1 1 calc R
C57 C 0.50856(12) 0.51101(12) 0.68826(17) 0.0797(16) Uani 1 1 d .
C58 C 0.51922(14) 0.48482(12) 0.69528(17) 0.0853(17) Uani 1 1 d .
H58 H 0.5072 0.4697 0.6971 0.102 Uiso 1 1 calc R
C59 C 0.54720(15) 0.48090(13) 0.69953(19) 0.0971(19) Uani 1 1 d .
H59 H 0.5539 0.4631 0.7048 0.117 Uiso 1 1 calc R
C60 C 0.47844(13) 0.51477(12) 0.68666(18) 0.0814(16) Uani 1 1 d .
C61 C 0.46438(13) 0.53340(12) 0.66183(18) 0.0845(17) Uani 1 1 d .
C62 C 0.43569(15) 0.53563(14) 0.6635(2) 0.111(2) Uani 1 1 d .
H62 H 0.4268 0.5488 0.6473 0.134 Uiso 1 1 calc R
C63 C 0.41988(15) 0.51891(17) 0.6884(3) 0.128(3) Uani 1 1 d .
H63 H 0.4006 0.5203 0.6887 0.153 Uiso 1 1 calc R
C64 C 0.43309(16) 0.50049(16) 0.7122(2) 0.119(2) Uani 1 1 d .
H64 H 0.4227 0.4891 0.7293 0.143 Uiso 1 1 calc R
C65 C 0.46183(15) 0.49823(12) 0.71181(19) 0.0964(19) Uani 1 1 d .
H65 H 0.4704 0.4853 0.7287 0.116 Uiso 1 1 calc R
C66 C 0.47863(14) 0.55270(16) 0.6340(2) 0.0914(19) Uani 1 1 d .
C67 C 0.71572(14) 0.50660(17) 0.6273(3) 0.107(2) Uani 1 1 d .
C68 C 0.69086(16) 0.4901(2) 0.6743(3) 0.111(2) Uani 1 1 d .
C69 C 0.67185(17) 0.47505(18) 0.6983(3) 0.125(3) Uani 1 1 d .
H69 H 0.6619 0.4603 0.6870 0.150 Uiso 1 1 calc R
C70 C 0.66773(19) 0.4819(3) 0.7381(3) 0.148(3) Uani 1 1 d .
H70 H 0.6556 0.4715 0.7541 0.177 Uiso 1 1 calc R
C71 C 0.6820(2) 0.5046(3) 0.7542(3) 0.146(3) Uani 1 1 d .
H71 H 0.6786 0.5100 0.7807 0.175 Uiso 1 1 calc R
C72 C 0.70089(19) 0.5191(2) 0.7317(3) 0.135(3) Uani 1 1 d .
H72 H 0.7110 0.5337 0.7429 0.162 Uiso 1 1 calc R
C73 C 0.70473(17) 0.51117(19) 0.6913(3) 0.112(2) Uani 1 1 d .
C74 C 0.74063(15) 0.54361(16) 0.6649(3) 0.141(3) Uani 1 1 d .
H74A H 0.7554 0.5413 0.6457 0.212 Uiso 1 1 calc R
H74B H 0.7481 0.5428 0.6917 0.212 Uiso 1 1 calc R
H74C H 0.7318 0.5614 0.6607 0.212 Uiso 1 1 calc R
C75 C 0.72788(12) 0.51101(16) 0.5873(3) 0.097(2) Uani 1 1 d .
C76 C 0.73751(12) 0.48862(14) 0.5645(3) 0.094(2) Uani 1 1 d .
H76 H 0.7372 0.4705 0.5745 0.113 Uiso 1 1 calc R
C77 C 0.74674(13) 0.4941(2) 0.5293(3) 0.096(2) Uani 1 1 d .
C78 C 0.76251(14) 0.4927(3) 0.4674(3) 0.124(3) Uani 1 1 d .
C79 C 0.74744(14) 0.5202(2) 0.5125(3) 0.108(2) Uani 1 1 d .
C80 C 0.73846(14) 0.54309(18) 0.5343(3) 0.112(2) Uani 1 1 d .
C81 C 0.72902(12) 0.53744(17) 0.5703(3) 0.117(3) Uani 1 1 d .
H81 H 0.7226 0.5523 0.5858 0.140 Uiso 1 1 calc R
C82 C 0.73813(14) 0.57129(16) 0.5147(3) 0.145(3) Uani 1 1 d .
H82A H 0.7201 0.5796 0.5182 0.218 Uiso 1 1 calc R
H82B H 0.7420 0.5694 0.4864 0.218 Uiso 1 1 calc R
H82C H 0.7520 0.5829 0.5270 0.218 Uiso 1 1 calc R
C83 C 0.7737(2) 0.4820(2) 0.4292(3) 0.171(4) Uani 1 1 d .
H83A H 0.7621 0.4891 0.4076 0.205 Uiso 1 1 calc R
H83B H 0.7717 0.4619 0.4293 0.205 Uiso 1 1 calc R
C84 C 0.8040(3) 0.4888(3) 0.4189(4) 0.234(6) Uani 1 1 d .
H84A H 0.8067 0.5088 0.4211 0.281 Uiso 1 1 calc R
H84B H 0.8160 0.4799 0.4387 0.281 Uiso 1 1 calc R
C85 C 0.8126(3) 0.4797(4) 0.3780(4) 0.303(8) Uani 1 1 d .
H85A H 0.8067 0.4608 0.3737 0.454 Uiso 1 1 calc R
H85B H 0.8325 0.4808 0.3758 0.454 Uiso 1 1 calc R
H85C H 0.8041 0.4915 0.3582 0.454 Uiso 1 1 calc R
C86 C 0.75922(14) 0.44552(17) 0.5033(3) 0.129(3) Uani 1 1 d .
H86A H 0.7532 0.4371 0.4781 0.155 Uiso 1 1 calc R
H86B H 0.7468 0.4391 0.5244 0.155 Uiso 1 1 calc R
C87 C 0.78851(13) 0.43591(17) 0.5127(2) 0.102(2) Uani 1 1 d .
C88 C 0.81079(13) 0.45309(14) 0.5170(2) 0.104(2) Uani 1 1 d .
H88 H 0.8082 0.4723 0.5155 0.125 Uiso 1 1 calc R
C89 C 0.83655(14) 0.44287(15) 0.52331(19) 0.0990(19) Uani 1 1 d .
H89 H 0.8515 0.4550 0.5259 0.119 Uiso 1 1 calc R
C90 C 0.84098(14) 0.41432(14) 0.52605(19) 0.0951(18) Uani 1 1 d .
C91 C 0.81841(18) 0.39792(15) 0.5221(2) 0.126(3) Uani 1 1 d .
H91 H 0.8207 0.3787 0.5242 0.151 Uiso 1 1 calc R
C92 C 0.79270(17) 0.40786(17) 0.5152(2) 0.125(3) Uani 1 1 d .
H92 H 0.7778 0.3956 0.5121 0.150 Uiso 1 1 calc R
C93 C 0.86934(14) 0.40161(13) 0.5292(2) 0.100(2) Uani 1 1 d .
C94 C 0.89027(14) 0.41356(12) 0.5541(2) 0.099(2) Uani 1 1 d .
C95 C 0.91646(14) 0.40171(14) 0.5545(2) 0.114(2) Uani 1 1 d .
H95 H 0.9305 0.4092 0.5705 0.137 Uiso 1 1 calc R
C96 C 0.92176(17) 0.37821(15) 0.5305(3) 0.129(3) Uani 1 1 d .
H96 H 0.9394 0.3701 0.5306 0.155 Uiso 1 1 calc R
C97 C 0.9010(2) 0.36713(16) 0.5069(3) 0.134(3) Uani 1 1 d .
H97 H 0.9044 0.3517 0.4907 0.160 Uiso 1 1 calc R
C98 C 0.87566(17) 0.37900(14) 0.5077(2) 0.115(2) Uani 1 1 d .
H98 H 0.8616 0.3710 0.4922 0.138 Uiso 1 1 calc R
C99 C 0.88551(14) 0.43907(13) 0.5798(2) 0.0867(18) Uani 1 1 d .
C100 C 0.52066(12) 0.65298(13) 0.5702(2) 0.0883(18) Uani 1 1 d .
C101 C 0.51379(12) 0.62206(14) 0.5238(2) 0.0855(17) Uani 1 1 d .
C102 C 0.50643(13) 0.59885(14) 0.5004(3) 0.106(2) Uani 1 1 d .
H102 H 0.4956 0.5846 0.5113 0.127 Uiso 1 1 calc R
C103 C 0.51539(17) 0.59746(19) 0.4615(3) 0.118(3) Uani 1 1 d .
H103 H 0.5106 0.5823 0.4455 0.142 Uiso 1 1 calc R
C104 C 0.53151(18) 0.6184(2) 0.4459(2) 0.125(3) Uani 1 1 d .
H104 H 0.5375 0.6174 0.4193 0.150 Uiso 1 1 calc R
C105 C 0.53899(14) 0.64125(17) 0.4691(3) 0.111(2) Uani 1 1 d .
H105 H 0.5499 0.6555 0.4586 0.133 Uiso 1 1 calc R
C106 C 0.52983(13) 0.64202(15) 0.5078(2) 0.0842(17) Uani 1 1 d .
C107 C 0.54894(14) 0.68792(13) 0.5316(2) 0.125(2) Uani 1 1 d .
H10A H 0.5428 0.7010 0.5517 0.188 Uiso 1 1 calc R
H10B H 0.5454 0.6954 0.5052 0.188 Uiso 1 1 calc R
H10C H 0.5686 0.6846 0.5347 0.188 Uiso 1 1 calc R
C108 C 0.52026(15) 0.66762(11) 0.6085(2) 0.0848(17) Uani 1 1 d .
C109 C 0.49484(14) 0.67171(11) 0.6256(2) 0.0871(17) Uani 1 1 d .
H109 H 0.4783 0.6662 0.6131 0.105 Uiso 1 1 calc R
C110 C 0.49535(17) 0.68433(13) 0.6618(2) 0.094(2) Uani 1 1 d .
C111 C 0.4854(3) 0.70233(15) 0.7201(3) 0.133(3) Uani 1 1 d .
C112 C 0.5197(2) 0.69236(14) 0.6825(3) 0.110(2) Uani 1 1 d .
C113 C 0.5455(2) 0.68769(13) 0.6650(3) 0.110(2) Uani 1 1 d .
C114 C 0.54511(14) 0.67566(12) 0.6275(3) 0.098(2) Uani 1 1 d .
H114 H 0.5619 0.6727 0.6142 0.117 Uiso 1 1 calc R
C115 C 0.57181(16) 0.69366(14) 0.6857(2) 0.135(3) Uani 1 1 d .
H11A H 0.5741 0.7135 0.6883 0.203 Uiso 1 1 calc R
H11B H 0.5870 0.6861 0.6704 0.203 Uiso 1 1 calc R
H11C H 0.5716 0.6853 0.7121 0.203 Uiso 1 1 calc R
C116 C 0.4699(2) 0.71328(17) 0.7576(3) 0.176(4) Uani 1 1 d .
H11D H 0.4794 0.7074 0.7820 0.211 Uiso 1 1 calc R
H11E H 0.4510 0.7061 0.7582 0.211 Uiso 1 1 calc R
C117 C 0.4695(3) 0.7454(3) 0.7549(5) 0.354(12) Uani 1 1 d .
H11F H 0.4588 0.7515 0.7317 0.424 Uiso 1 1 calc R
H11G H 0.4882 0.7528 0.7528 0.424 Uiso 1 1 calc R
C118 C 0.4551(5) 0.7551(4) 0.7955(7) 0.53(2) Uani 1 1 d .
H11H H 0.4353 0.7560 0.7918 0.788 Uiso 1 1 calc R
H11I H 0.4620 0.7732 0.8030 0.788 Uiso 1 1 calc R
H11J H 0.4593 0.7420 0.8166 0.788 Uiso 1 1 calc R
C119 C 0.44428(18) 0.68437(15) 0.6818(2) 0.124(3) Uani 1 1 d .
H11K H 0.4365 0.6792 0.7078 0.149 Uiso 1 1 calc R
H11L H 0.4424 0.6684 0.6641 0.149 Uiso 1 1 calc R
C120 C 0.42762(19) 0.70814(17) 0.6648(3) 0.140(3) Uani 1 1 d .
C121 C 0.4297(2) 0.7188(2) 0.6287(3) 0.163(3) Uani 1 1 d .
H121 H 0.4426 0.7116 0.6106 0.196 Uiso 1 1 calc R
C122 C 0.4118(2) 0.7419(2) 0.6168(4) 0.160(4) Uani 1 1 d .
H122 H 0.4141 0.7482 0.5904 0.193 Uiso 1 1 calc R
C123 C 0.3945(2) 0.7539(2) 0.6365(4) 0.165(5) Uani 1 1 d .
C124 C 0.3898(3) 0.7425(3) 0.6728(6) 0.264(8) Uani 1 1 d .
H124 H 0.3754 0.7498 0.6884 0.316 Uiso 1 1 calc R
C125 C 0.4062(3) 0.7192(3) 0.6895(4) 0.217(5) Uani 1 1 d .
H12A H 0.4145 0.7254 0.7147 0.261 Uiso 1 1 calc R
H12B H 0.3934 0.7042 0.6960 0.261 Uiso 1 1 calc R
C126 C 0.37701(14) 0.77469(13) 0.6209(2) 0.180(4) Uani 1 1 d G
C127 C 0.38639(11) 0.79710(14) 0.5988(2) 0.137(3) Uani 1 1 d G
C128 C 0.36783(17) 0.81680(13) 0.5851(2) 0.182(4) Uani 1 1 d G
H128 H 0.3742 0.8320 0.5703 0.219 Uiso 1 1 calc R
C129 C 0.33988(15) 0.81408(17) 0.5935(3) 0.255(7) Uani 1 1 d G
H129 H 0.3273 0.8274 0.5842 0.305 Uiso 1 1 calc R
C130 C 0.33049(10) 0.7917(2) 0.6155(3) 0.350(12) Uani 1 1 d G
H130 H 0.3116 0.7898 0.6212 0.420 Uiso 1 1 calc R
C131 C 0.34906(16) 0.77197(16) 0.6292(3) 0.277(8) Uani 1 1 d G
H131 H 0.3427 0.7568 0.6441 0.332 Uiso 1 1 calc R
C132 C 0.41646(18) 0.80217(17) 0.5925(4) 0.118(3) 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 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
O6 Cu1 O3 89.16(17) 4_565 .
O6 Cu1 N13 89.67(18) 4_565 .
O3 Cu1 N13 178.76(18) . .
O6 Cu1 N1 177.2(2) 4_565 .
O3 Cu1 N1 88.20(19) . .
N13 Cu1 N1 93.0(2) . .
O8 Cu2 O1 87.6(2) 3_655 .
O8 Cu2 N9 91.4(2) 3_655 .
O1 Cu2 N9 165.0(3) . .
O8 Cu2 N5 163.8(3) 3_655 .
O1 Cu2 N5 91.1(2) . .
N9 Cu2 N5 93.9(2) . .
C1 N1 C2 107.6(6) . .
C1 N1 Cu1 127.0(6) . .
C2 N1 Cu1 125.0(6) . .
C1 N2 C7 109.9(7) . .
C1 N2 C8 129.2(8) . .
C7 N2 C8 120.8(7) . .
C12 N3 C11 108.8(5) . .
C12 N3 C20 127.9(6) . .
C11 N3 C20 123.1(5) . .
C12 N4 C13 105.5(6) . .
C35 N5 C34 106.8(6) . .
C35 N5 Cu2 120.5(6) . .
C34 N5 Cu2 131.4(6) . .
C34 N6 C40 109.8(7) . .
C34 N6 C41 128.3(8) . .
C40 N6 C41 121.6(7) . .
C44 N7 C45 110.0(6) . .
C44 N7 C53 123.3(6) . .
C45 N7 C53 126.6(7) . .
C45 N8 C46 108.4(7) . .
C67 N9 C68 103.3(7) . .
C67 N9 Cu2 130.7(6) . .
C68 N9 Cu2 122.8(6) . .
C67 N10 C73 107.0(7) . .
C67 N10 C74 129.0(8) . .
C73 N10 C74 123.6(8) . .
C78 N11 C77 107.2(8) . .
C78 N11 C86 127.8(9) . .
C77 N11 C86 125.0(8) . .
C78 N12 C79 106.8(9) . .
C100 N13 C101 105.8(5) . .
C100 N13 Cu1 129.0(5) . .
C101 N13 Cu1 124.5(4) . .
C100 N14 C106 108.9(5) . .
C100 N14 C107 125.4(6) . .
C106 N14 C107 125.6(6) . .
C111 N15 C110 107.9(8) . .
C111 N15 C119 124.4(8) . .
C110 N15 C119 127.6(7) . .
C111 N16 C112 103.2(8) . .
C33 O1 Cu2 108.0(5) . .
C66 O3 Cu1 112.9(4) . .
C99 O6 Cu1 111.1(4) . 3_655
C132 O8 Cu2 109.2(6) . 4_565
N2 C1 N1 109.1(7) . .
N2 C1 C9 124.1(7) . .
N1 C1 C9 126.7(7) . .
N1 C2 C3 128.3(9) . .
N1 C2 C7 107.6(8) . .
C3 C2 C7 124.0(9) . .
C2 C3 C4 117.1(8) . .
C3 C4 C5 120.5(9) . .
C6 C5 C4 120.5(10) . .
C5 C6 C7 121.3(10) . .
N2 C7 C6 137.7(9) . .
N2 C7 C2 105.7(8) . .
C6 C7 C2 116.6(10) . .
C10 C9 C15 122.5(7) . .
C10 C9 C1 116.3(6) . .
C15 C9 C1 121.1(6) . .
C11 C10 C9 114.9(6) . .
C10 C11 N3 133.6(6) . .
C10 C11 C13 122.2(7) . .
N3 C11 C13 104.2(6) . .
N3 C12 N4 111.6(6) . .
N3 C12 C17 124.6(7) . .
N4 C12 C17 123.6(7) . .
N4 C13 C14 128.4(7) . .
N4 C13 C11 109.9(6) . .
C14 C13 C11 121.7(7) . .
C15 C14 C13 115.1(7) . .
C15 C14 C16 123.4(7) . .
C13 C14 C16 121.5(8) . .
C14 C15 C9 123.6(7) . .
C12 C17 C18 109.6(6) . .
C19 C18 C17 111.7(8) . .
N3 C20 C21 112.8(4) . .
C22 C21 C26 119.1(6) . .
C22 C21 C20 120.5(6) . .
C26 C21 C20 120.3(6) . .
C21 C22 C23 120.4(6) . .
C22 C23 C24 121.2(6) . .
C25 C24 C23 117.5(6) . .
C25 C24 C27 123.3(6) . .
C23 C24 C27 119.0(6) . .
C24 C25 C26 121.2(6) . .
C21 C26 C25 120.6(6) . .
C28 C27 C32 116.4(6) . .
C28 C27 C24 124.5(6) . .
C32 C27 C24 119.1(6) . .
C27 C28 C29 120.6(6) . .
C27 C28 C33 124.9(6) . .
C29 C28 C33 114.4(6) . .
C28 C29 C30 119.4(6) . .
C31 C30 C29 121.0(7) . .
C30 C31 C32 119.5(6) . .
C31 C32 C27 123.1(6) . .
O2 C33 O1 122.9(7) . .
O2 C33 C28 121.0(8) . .
O1 C33 C28 115.9(7) . .
N6 C34 N5 109.5(7) . .
N6 C34 C42 125.8(7) . .
N5 C34 C42 124.7(7) . .
N5 C35 C36 129.7(8) . .
N5 C35 C40 110.4(8) . .
C36 C35 C40 119.9(8) . .
C37 C36 C35 118.5(8) . .
C36 C37 C38 121.2(8) . .
C39 C38 C37 119.3(8) . .
C40 C39 C38 117.0(8) . .
C39 C40 N6 132.4(9) . .
C39 C40 C35 124.1(9) . .
N6 C40 C35 103.4(7) . .
C43 C42 C48 119.3(7) . .
C43 C42 C34 122.0(6) . .
C48 C42 C34 118.6(7) . .
C44 C43 C42 118.5(6) . .
C43 C44 N7 134.3(7) . .
C43 C44 C46 121.6(7) . .
N7 C44 C46 104.1(7) . .
N8 C45 N7 108.9(7) . .
N8 C45 C50 126.8(9) . .
N7 C45 C50 124.3(9) . .
C47 C46 N8 129.5(8) . .
C47 C46 C44 121.8(8) . .
N8 C46 C44 108.7(7) . .
C46 C47 C48 117.3(7) . .
C46 C47 C49 121.6(9) . .
C48 C47 C49 121.0(8) . .
C47 C48 C42 121.5(7) . .
C51 C50 C45 115.4(7) . .
C50 C51 C52 115.2(9) . .
N7 C53 C54 114.4(5) . .
C59 C54 C55 118.1(6) . .
C59 C54 C53 119.6(6) . .
C55 C54 C53 122.3(6) . .
C56 C55 C54 119.7(5) . .
C57 C56 C55 121.5(6) . .
C56 C57 C58 118.3(6) . .
C56 C57 C60 122.5(6) . .
C58 C57 C60 119.2(5) . .
C59 C58 C57 120.6(6) . .
C54 C59 C58 121.8(6) . .
C61 C60 C65 116.1(6) . .
C61 C60 C57 125.6(5) . .
C65 C60 C57 118.2(6) . .
C62 C61 C60 120.7(6) . .
C62 C61 C66 115.9(6) . .
C60 C61 C66 123.3(6) . .
C63 C62 C61 121.8(6) . .
C64 C63 C62 118.4(7) . .
C63 C64 C65 121.0(6) . .
C64 C65 C60 121.9(6) . .
O4 C66 O3 124.6(6) . .
O4 C66 C61 121.8(7) . .
O3 C66 C61 113.5(7) . .
N10 C67 N9 112.2(8) . .
N10 C67 C75 125.2(8) . .
N9 C67 C75 122.5(8) . .
C73 C68 N9 113.4(9) . .
C73 C68 C69 118.1(10) . .
N9 C68 C69 128.4(10) . .
C70 C69 C68 120.9(9) . .
C69 C70 C71 118.9(10) . .
C72 C71 C70 121.0(10) . .
C71 C72 C73 118.2(9) . .
C68 C73 N10 104.1(9) . .
C68 C73 C72 122.8(10) . .
N10 C73 C72 133.1(10) . .
C81 C75 C76 118.2(8) . .
C81 C75 C67 120.9(8) . .
C76 C75 C67 120.8(8) . .
C77 C76 C75 116.9(8) . .
C76 C77 C79 124.6(10) . .
C76 C77 N11 130.5(10) . .
C79 C77 N11 104.8(8) . .
N12 C78 N11 110.9(8) . .
N12 C78 C83 124.7(13) . .
N11 C78 C83 124.4(12) . .
N12 C79 C77 110.4(9) . .
N12 C79 C80 129.2(10) . .
C77 C79 C80 120.4(10) . .
C81 C80 C79 114.9(8) . .
C81 C80 C82 125.4(9) . .
C79 C80 C82 119.6(10) . .
C80 C81 C75 125.0(8) . .
C78 C83 C84 117.9(8) . .
C85 C84 C83 114.1(11) . .
N11 C86 C87 113.2(6) . .
C88 C87 C92 118.5(6) . .
C88 C87 C86 124.6(7) . .
C92 C87 C86 116.8(7) . .
C89 C88 C87 121.2(6) . .
C88 C89 C90 120.7(6) . .
C91 C90 C89 116.6(7) . .
C91 C90 C93 120.1(7) . .
C89 C90 C93 123.1(6) . .
C92 C91 C90 123.3(7) . .
C91 C92 C87 119.8(7) . .
C98 C93 C94 118.6(7) . .
C98 C93 C90 120.1(7) . .
C94 C93 C90 121.3(6) . .
C95 C94 C93 118.9(6) . .
C95 C94 C99 117.9(7) . .
C93 C94 C99 123.2(6) . .
C94 C95 C96 119.4(7) . .
C97 C96 C95 120.2(7) . .
C98 C97 C96 118.8(8) . .
C93 C98 C97 124.1(7) . .
O5 C99 O6 125.5(6) . .
O5 C99 C94 123.1(6) . .
O6 C99 C94 111.5(6) . .
N13 C100 N14 109.8(6) . .
N13 C100 C108 124.0(7) . .
N14 C100 C108 126.2(6) . .
C106 C101 N13 108.5(6) . .
C106 C101 C102 119.7(7) . .
N13 C101 C102 131.7(7) . .
C103 C102 C101 118.9(7) . .
C102 C103 C104 120.0(8) . .
C103 C104 C105 121.2(8) . .
C106 C105 C104 117.6(7) . .
C101 C106 N14 106.9(6) . .
C101 C106 C105 122.8(7) . .
N14 C106 C105 130.4(8) . .
C109 C108 C114 122.4(6) . .
C109 C108 C100 116.5(6) . .
C114 C108 C100 121.0(7) . .
C110 C109 C108 114.8(7) . .
C109 C110 N15 130.1(8) . .
C109 C110 C112 125.0(8) . .
N15 C110 C112 104.8(8) . .
N16 C111 N15 113.9(8) . .
N16 C111 C116 118.5(11) . .
N15 C111 C116 127.6(11) . .
N16 C112 C113 130.2(9) . .
N16 C112 C110 110.2(8) . .
C113 C112 C110 119.6(8) . .
C114 C113 C112 115.7(7) . .
C114 C113 C115 121.3(8) . .
C112 C113 C115 122.9(8) . .
C113 C114 C108 122.4(7) . .
C111 C116 C117 107.5(7) . .
C116 C117 C118 104.5(11) . .
N15 C119 C120 114.0(6) . .
C121 C120 C125 116.1(10) . .
C121 C120 C119 126.8(9) . .
C125 C120 C119 117.0(10) . .
C120 C121 C122 120.0(9) . .
C123 C122 C121 128.6(12) . .
C122 C123 C124 114.2(12) . .
C122 C123 C126 123.5(12) . .
C124 C123 C126 121.4(11) . .
C123 C124 C125 123.9(12) . .
C120 C125 C124 116.9(11) . .
C127 C126 C131 120.0 . .
C127 C126 C123 123.8(6) . .
C131 C126 C123 116.2(6) . .
C128 C127 C126 120.0 . .
C128 C127 C132 118.2(6) . .
C126 C127 C132 121.6(6) . .
C127 C128 C129 120.0 . .
C130 C129 C128 120.0 . .
C131 C130 C129 120.0 . .
C130 C131 C126 120.0 . .
O7 C132 O8 125.0(9) . .
O7 C132 C127 115.8(11) . .
O8 C132 C127 118.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.944(4) 4_565
Cu1 O3 1.951(4) .
Cu1 N13 1.987(5) .
Cu1 N1 2.007(5) .
Cu2 O8 1.964(5) 3_655
Cu2 O1 1.965(4) .
Cu2 N9 1.978(6) .
Cu2 N5 2.009(5) .
N1 C1 1.364(8) .
N1 C2 1.388(8) .
N2 C1 1.361(8) .
N2 C7 1.367(11) .
N2 C8 1.460(8) .
N3 C12 1.339(7) .
N3 C11 1.406(8) .
N3 C20 1.484(7) .
N4 C12 1.367(7) .
N4 C13 1.381(8) .
N5 C35 1.340(8) .
N5 C34 1.354(7) .
N6 C34 1.336(8) .
N6 C40 1.381(9) .
N6 C41 1.495(8) .
N7 C44 1.386(8) .
N7 C45 1.405(8) .
N7 C53 1.461(7) .
N8 C45 1.338(9) .
N8 C46 1.400(8) .
N9 C67 1.357(8) .
N9 C68 1.368(9) .
N10 C67 1.345(8) .
N10 C73 1.417(9) .
N10 C74 1.427(8) .
N11 C78 1.357(11) .
N11 C77 1.389(9) .
N11 C86 1.522(9) .
N12 C78 1.326(10) .
N12 C79 1.345(9) .
N13 C100 1.330(7) .
N13 C101 1.409(7) .
N14 C100 1.352(7) .
N14 C106 1.354(7) .
N14 C107 1.499(7) .
N15 C111 1.354(11) .
N15 C110 1.359(8) .
N15 C119 1.501(9) .
N16 C111 1.333(10) .
N16 C112 1.399(10) .
O1 C33 1.276(8) .
O2 C33 1.256(7) .
O3 C66 1.300(7) .
O4 C66 1.233(7) .
O5 C99 1.201(7) .
O6 C99 1.306(7) .
O6 Cu1 1.944(4) 3_655
O7 C132 1.226(10) .
O8 C132 1.269(11) .
O8 Cu2 1.964(5) 4_565
C1 C9 1.437(9) .
C2 C3 1.394(9) .
C2 C7 1.430(9) .
C3 C4 1.401(10) .
C4 C5 1.419(11) .
C5 C6 1.387(11) .
C6 C7 1.392(12) .
C9 C10 1.385(8) .
C9 C15 1.391(8) .
C10 C11 1.357(8) .
C11 C13 1.423(8) .
C12 C17 1.475(9) .
C13 C14 1.389(9) .
C14 C15 1.340(9) .
C14 C16 1.482(8) .
C17 C18 1.565(10) .
C18 C19 1.417(12) .
C20 C21 1.531(7) .
C21 C22 1.345(8) .
C21 C26 1.360(7) .
C22 C23 1.371(8) .
C23 C24 1.394(8) .
C24 C25 1.334(7) .
C24 C27 1.498(8) .
C25 C26 1.391(7) .
C27 C28 1.374(8) .
C27 C32 1.392(8) .
C28 C29 1.391(8) .
C28 C33 1.505(9) .
C29 C30 1.395(9) .
C30 C31 1.308(8) .
C31 C32 1.373(8) .
C34 C42 1.454(9) .
C35 C36 1.382(9) .
C35 C40 1.407(9) .
C36 C37 1.351(10) .
C37 C38 1.469(11) .
C38 C39 1.394(10) .
C39 C40 1.349(9) .
C42 C43 1.391(8) .
C42 C48 1.440(8) .
C43 C44 1.310(8) .
C44 C46 1.447(9) .
C45 C50 1.471(10) .
C46 C47 1.332(9) .
C47 C48 1.369(9) .
C47 C49 1.540(9) .
C50 C51 1.455(10) .
C51 C52 1.543(11) .
C53 C54 1.549(8) .
C54 C59 1.346(8) .
C54 C55 1.421(8) .
C55 C56 1.378(7) .
C56 C57 1.363(7) .
C57 C58 1.391(7) .
C57 C60 1.473(8) .
C58 C59 1.377(8) .
C60 C61 1.404(8) .
C60 C65 1.414(8) .
C61 C62 1.396(8) .
C61 C66 1.491(8) .
C62 C63 1.394(9) .
C63 C64 1.358(9) .
C64 C65 1.398(8) .
C67 C75 1.478(10) .
C68 C73 1.351(10) .
C68 C69 1.424(10) .
C69 C70 1.390(11) .
C70 C71 1.409(12) .
C71 C72 1.376(11) .
C72 C73 1.419(11) .
C75 C81 1.403(9) .
C75 C76 1.406(9) .
C76 C77 1.288(9) .
C77 C79 1.386(10) .
C78 C83 1.482(12) .
C79 C80 1.397(10) .
C80 C81 1.320(10) .
C80 C82 1.517(10) .
C83 C84 1.542(13) .
C84 C85 1.498(13) .
C86 C87 1.527(9) .
C87 C88 1.372(8) .
C87 C92 1.378(9) .
C88 C89 1.360(8) .
C89 C90 1.404(8) .
C90 C91 1.359(8) .
C90 C93 1.511(8) .
C91 C92 1.356(9) .
C93 C98 1.348(8) .
C93 C94 1.436(9) .
C94 C95 1.394(8) .
C94 C99 1.523(8) .
C95 C96 1.417(9) .
C96 C97 1.389(10) .
C97 C98 1.357(9) .
C100 C108 1.464(8) .
C101 C106 1.352(8) .
C101 C102 1.416(9) .
C102 C103 1.375(9) .
C103 C104 1.386(10) .
C104 C105 1.399(10) .
C105 C106 1.370(9) .
C108 C109 1.373(8) .
C108 C114 1.418(8) .
C109 C110 1.358(9) .
C110 C112 1.422(9) .
C111 C116 1.556(11) .
C112 C113 1.400(10) .
C113 C114 1.385(9) .
C113 C115 1.480(9) .
C116 C117 1.560(14) .
C117 C118 1.600(15) .
C119 C120 1.518(10) .
C120 C121 1.319(11) .
C120 C125 1.433(13) .
C121 C122 1.473(12) .
C122 C123 1.217(11) .
C123 C124 1.352(18) .
C123 C126 1.419(13) .
C124 C125 1.491(15) .
C126 C127 1.3900 .
C126 C131 1.3900 .
C127 C128 1.3900 .
C127 C132 1.494(9) .
C128 C129 1.3900 .
C129 C130 1.3900 .
C130 C131 1.3900 .
