#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501707.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_4501707
loop_
_publ_author_name
'Pan, Fangfang'
'Wu, Jie'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Solvent-Mediated Central Metals Transformation from a Tetranuclear
 NiIICage to a Decanuclear CuII“Pocket”
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3835
_journal_paper_doi               10.1021/cg1002868
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C73 H78 Cu2 N20 O24 S2'
_chemical_formula_weight         1810.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.50(3)
_cell_angle_beta                 98.00(3)
_cell_angle_gamma                116.73(3)
_cell_formula_units_Z            2
_cell_length_a                   15.134(3)
_cell_length_b                   15.840(3)
_cell_length_c                   23.066(5)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1161
_cell_measurement_theta_min      1.8262
_cell_volume                     4671(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47220
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         16308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0994P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                9793
_reflns_number_total             16308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1002868_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4671.2(25)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.20278(5) 0.37099(4) 0.23561(3) 0.03841(19) Uani 1 1 d .
Cu2 Cu 0.74365(5) 0.38486(4) 0.23551(3) 0.03868(19) Uani 1 1 d .
S1 S 0.48117(10) 0.35648(10) 0.24397(6) 0.0437(3) Uani 1 1 d .
S2 S 0.98742(10) 0.38636(10) 0.27221(6) 0.0446(4) Uani 1 1 d .
O1 O 0.4879(3) 0.7919(3) 0.4636(2) 0.0625(12) Uani 1 1 d .
O2 O 0.9570(4) 0.8959(4) 0.3978(4) 0.158(4) Uani 1 1 d .
O3 O 0.1311(3) -0.0761(3) 0.2933(2) 0.0822(15) Uani 1 1 d .
O4 O 0.6469(3) 0.1356(3) 0.4449(2) 0.0775(14) Uani 1 1 d .
O5 O 0.0529(4) 0.0406(4) -0.0626(2) 0.0878(16) Uani 1 1 d .
O6 O 0.4312(3) -0.0833(3) 0.02188(19) 0.0620(11) Uani 1 1 d .
O7 O 0.4220(5) 0.7670(4) 0.1086(3) 0.107(2) Uani 1 1 d .
O8 O 0.6979(4) 0.5606(3) -0.0225(2) 0.0718(13) Uani 1 1 d .
O9 O 0.4923(3) 0.4031(3) 0.30895(19) 0.0638(12) Uani 1 1 d .
O10 O 0.4149(4) 0.3785(4) 0.2049(3) 0.0945(17) Uani 1 1 d .
O11 O 0.4357(3) 0.2492(2) 0.23531(17) 0.0510(10) Uani 1 1 d .
O12 O 0.5839(3) 0.3967(3) 0.23263(19) 0.0614(11) Uani 1 1 d .
O13 O 0.8943(3) 0.3716(3) 0.23145(17) 0.0532(10) Uani 1 1 d .
O14 O 1.0448(3) 0.4876(3) 0.31307(19) 0.0639(12) Uani 1 1 d .
O15 O 1.0518(3) 0.3698(3) 0.23373(16) 0.0463(9) Uani 1 1 d .
O16 O 0.9588(3) 0.3138(3) 0.3069(2) 0.0704(12) Uani 1 1 d .
O17 O 0.6338(3) 0.5775(3) 0.3811(2) 0.0590(11) Uani 1 1 d .
H17 H 0.5897 0.5244 0.3566 0.088 Uiso 1 1 calc R
O18 O 0.5353(4) 0.5340(3) 0.1631(2) 0.0631(11) Uani 1 1 d .
H18 H 0.4980 0.4857 0.1729 0.095 Uiso 1 1 calc R
O19 O 0.4258(3) 0.2808(3) 0.3764(2) 0.0612(11) Uani 1 1 d .
H19 H 0.4647 0.3224 0.3624 0.092 Uiso 1 1 calc R
O20 O 0.3001(3) 0.1194(3) 0.13447(17) 0.0578(11) Uani 1 1 d .
H20 H 0.3392 0.1614 0.1667 0.087 Uiso 1 1 calc R
O21 O 0.8282(13) 0.1323(9) 0.3418(9) 0.381(10) Uani 1 1 d .
O22 O 0.0936(8) 0.5985(8) 0.4303(3) 0.199(4) Uani 1 1 d .
H22 H 0.0631 0.5519 0.3988 0.299 Uiso 1 1 calc R
O23 O 1.0151(14) 0.3060(17) 0.4298(8) 0.389(11) Uani 1 1 d .
O24 O 0.0708(13) 0.5772(14) 0.0659(10) 0.447(15) Uani 1 1 d .
N1 N 0.2768(3) 0.4446(3) 0.32506(18) 0.0374(10) Uani 1 1 d .
N2 N 0.5158(3) 0.6712(3) 0.4130(2) 0.0449(11) Uani 1 1 d .
H2 H 0.5611 0.6585 0.4013 0.054 Uiso 1 1 calc R
N3 N 0.7097(3) 0.8060(3) 0.4231(2) 0.0547(13) Uani 1 1 d .
N4 N 0.8201(4) 0.7397(3) 0.3648(2) 0.0588(14) Uani 1 1 d .
H4 H 0.7594 0.7044 0.3683 0.071 Uiso 1 1 calc R
N5 N 0.8303(3) 0.5338(3) 0.2687(2) 0.0399(10) Uani 1 1 d .
N6 N 0.1511(3) 0.2390(3) 0.25279(19) 0.0387(10) Uani 1 1 d .
N7 N 0.2395(3) 0.0880(3) 0.3175(2) 0.0515(12) Uani 1 1 d .
H7 H 0.3022 0.1334 0.3339 0.062 Uiso 1 1 calc R
N8 N 0.3929(3) 0.0639(3) 0.3728(2) 0.0464(11) Uani 1 1 d .
N9 N 0.5779(3) 0.2152(3) 0.3982(2) 0.0490(12) Uani 1 1 d .
H9 H 0.5222 0.2175 0.3888 0.059 Uiso 1 1 calc R
N10 N 0.7468(3) 0.3740(3) 0.32196(19) 0.0370(10) Uani 1 1 d .
N11 N 0.1511(3) 0.3039(3) 0.14401(18) 0.0376(10) Uani 1 1 d .
N12 N 0.1676(3) 0.1194(3) 0.03033(19) 0.0461(11) Uani 1 1 d .
H12 H 0.2182 0.1205 0.0534 0.055 Uiso 1 1 calc R
N13 N 0.2552(3) 0.0050(3) 0.00179(18) 0.0402(10) Uani 1 1 d .
N14 N 0.4267(3) 0.0469(3) 0.0821(2) 0.0440(11) Uani 1 1 d .
H14 H 0.3899 0.0750 0.0866 0.053 Uiso 1 1 calc R
N15 N 0.6621(3) 0.2349(3) 0.19886(18) 0.0361(10) Uani 1 1 d .
N16 N 0.2608(3) 0.5047(3) 0.21909(19) 0.0408(10) Uani 1 1 d .
N17 N 0.4277(4) 0.6373(3) 0.1314(2) 0.0545(13) Uani 1 1 d .
H17A H 0.4544 0.5997 0.1245 0.065 Uiso 1 1 calc R
N18 N 0.5517(4) 0.6413(3) 0.0570(2) 0.0500(12) Uani 1 1 d .
N19 N 0.6482(4) 0.5312(3) 0.0634(2) 0.0498(12) Uani 1 1 d .
H19A H 0.6116 0.5394 0.0870 0.060 Uiso 1 1 calc R
N20 N 0.7354(3) 0.4023(3) 0.14989(19) 0.0388(10) Uani 1 1 d .
C1 C 0.2208(4) 0.4337(4) 0.3665(2) 0.0434(13) Uani 1 1 d .
H1 H 0.1553 0.3794 0.3560 0.052 Uiso 1 1 calc R
C2 C 0.2585(5) 0.5013(4) 0.4240(2) 0.0525(15) Uani 1 1 d .
H2A H 0.2174 0.4933 0.4512 0.063 Uiso 1 1 calc R
C3 C 0.3547(4) 0.5789(4) 0.4409(3) 0.0518(15) Uani 1 1 d .
H3 H 0.3810 0.6234 0.4801 0.062 Uiso 1 1 calc R
C4 C 0.4134(4) 0.5915(4) 0.3993(2) 0.0418(13) Uani 1 1 d .
C5 C 0.3727(4) 0.5232(4) 0.3428(2) 0.0393(12) Uani 1 1 d .
H5 H 0.4130 0.5310 0.3152 0.047 Uiso 1 1 calc R
C6 C 0.5448(4) 0.7653(4) 0.4432(2) 0.0466(14) Uani 1 1 d .
C7 C 0.6563(5) 0.8386(4) 0.4514(3) 0.0509(15) Uani 1 1 d .
C8 C 0.6960(5) 0.9354(4) 0.4877(3) 0.071(2) Uani 1 1 d .
H8 H 0.6553 0.9556 0.5064 0.085 Uiso 1 1 calc R
C9 C 0.7968(6) 0.9995(5) 0.4947(5) 0.117(4) Uani 1 1 d .
H9A H 0.8268 1.0645 0.5194 0.140 Uiso 1 1 calc R
C10 C 0.8537(6) 0.9683(5) 0.4653(5) 0.117(4) Uani 1 1 d .
H10 H 0.9229 1.0109 0.4705 0.140 Uiso 1 1 calc R
C11 C 0.8065(5) 0.8721(4) 0.4279(4) 0.081(2) Uani 1 1 d .
C12 C 0.8698(6) 0.8379(5) 0.3961(4) 0.096(3) Uani 1 1 d .
C13 C 0.8588(4) 0.6905(4) 0.3271(3) 0.0486(14) Uani 1 1 d .
C14 C 0.9481(4) 0.7379(4) 0.3097(3) 0.0545(16) Uani 1 1 d .
H14A H 0.9871 0.8066 0.3224 0.065 Uiso 1 1 calc R
C15 C 0.9779(4) 0.6811(4) 0.2731(3) 0.0568(16) Uani 1 1 d .
H15 H 1.0387 0.7118 0.2619 0.068 Uiso 1 1 calc R
C16 C 0.9203(4) 0.5819(4) 0.2532(3) 0.0480(14) Uani 1 1 d .
H16 H 0.9420 0.5453 0.2284 0.058 Uiso 1 1 calc R
C17 C 0.8023(4) 0.5893(3) 0.3056(2) 0.0426(13) Uani 1 1 d .
H17B H 0.7419 0.5575 0.3169 0.051 Uiso 1 1 calc R
C18 C 0.0495(4) 0.1827(4) 0.2418(3) 0.0554(16) Uani 1 1 d .
H18A H 0.0075 0.2049 0.2250 0.067 Uiso 1 1 calc R
C19 C 0.0049(5) 0.0945(5) 0.2540(4) 0.079(2) Uani 1 1 d .
H19B H -0.0661 0.0571 0.2450 0.095 Uiso 1 1 calc R
C20 C 0.0660(5) 0.0604(5) 0.2801(4) 0.080(2) Uani 1 1 d .
H20A H 0.0365 0.0013 0.2899 0.096 Uiso 1 1 calc R
C21 C 0.1713(4) 0.1157(4) 0.2913(3) 0.0457(14) Uani 1 1 d .
C22 C 0.2107(4) 0.2039(4) 0.2767(2) 0.0419(13) Uani 1 1 d .
H22A H 0.2814 0.2412 0.2837 0.050 Uiso 1 1 calc R
C23 C 0.2138(5) -0.0042(4) 0.3190(3) 0.0534(15) Uani 1 1 d .
C24 C 0.2970(5) -0.0138(4) 0.3549(3) 0.0524(15) Uani 1 1 d .
C25 C 0.2743(5) -0.1036(4) 0.3677(3) 0.0631(17) Uani 1 1 d .
H25 H 0.2079 -0.1570 0.3540 0.076 Uiso 1 1 calc R
C26 C 0.3511(6) -0.1111(5) 0.4004(3) 0.0646(18) Uani 1 1 d .
H26 H 0.3369 -0.1690 0.4105 0.078 Uiso 1 1 calc R
C27 C 0.4507(5) -0.0322(5) 0.4188(3) 0.0603(17) Uani 1 1 d .
H27 H 0.5042 -0.0364 0.4407 0.072 Uiso 1 1 calc R
C28 C 0.4676(4) 0.0535(4) 0.4033(3) 0.0473(14) Uani 1 1 d .
C29 C 0.5744(5) 0.1398(4) 0.4190(3) 0.0553(15) Uani 1 1 d .
C30 C 0.6681(4) 0.2895(4) 0.3912(3) 0.0423(13) Uani 1 1 d .
C31 C 0.7579(4) 0.3431(4) 0.4361(3) 0.0504(15) Uani 1 1 d .
H31 H 0.7617 0.3337 0.4747 0.060 Uiso 1 1 calc R
C32 C 0.8427(4) 0.4113(4) 0.4233(3) 0.0551(16) Uani 1 1 d .
H32 H 0.9047 0.4480 0.4532 0.066 Uiso 1 1 calc R
C33 C 0.8357(4) 0.4254(4) 0.3661(2) 0.0412(13) Uani 1 1 d .
H33 H 0.8937 0.4714 0.3579 0.049 Uiso 1 1 calc R
C34 C 0.6649(4) 0.3075(4) 0.3346(2) 0.0381(12) Uani 1 1 d .
H34 H 0.6032 0.2718 0.3043 0.046 Uiso 1 1 calc R
C35 C 0.0904(4) 0.3259(4) 0.1094(3) 0.0512(15) Uani 1 1 d .
H35 H 0.0745 0.3732 0.1280 0.061 Uiso 1 1 calc R
C36 C 0.0513(5) 0.2811(5) 0.0479(3) 0.0642(18) Uani 1 1 d .
H36 H 0.0087 0.2974 0.0252 0.077 Uiso 1 1 calc R
C37 C 0.0746(5) 0.2116(4) 0.0192(3) 0.0562(16) Uani 1 1 d .
H37 H 0.0485 0.1809 -0.0228 0.067 Uiso 1 1 calc R
C38 C 0.1376(4) 0.1884(4) 0.0541(2) 0.0409(13) Uani 1 1 d .
C39 C 0.1731(4) 0.2364(4) 0.1160(2) 0.0389(12) Uani 1 1 d .
H39 H 0.2151 0.2208 0.1398 0.047 Uiso 1 1 calc R
C40 C 0.1240(4) 0.0514(4) -0.0255(3) 0.0515(15) Uani 1 1 d .
C41 C 0.1707(4) -0.0142(4) -0.0386(2) 0.0457(14) Uani 1 1 d .
C42 C 0.1241(5) -0.0919(4) -0.0917(3) 0.0609(17) Uani 1 1 d .
H42 H 0.0654 -0.1033 -0.1187 0.073 Uiso 1 1 calc R
C43 C 0.1667(5) -0.1527(5) -0.1040(3) 0.0660(19) Uani 1 1 d .
H43 H 0.1358 -0.2062 -0.1394 0.079 Uiso 1 1 calc R
C44 C 0.2537(5) -0.1344(4) -0.0645(3) 0.0591(16) Uani 1 1 d .
H44 H 0.2843 -0.1734 -0.0726 0.071 Uiso 1 1 calc R
C45 C 0.2953(4) -0.0537(3) -0.0109(2) 0.0405(13) Uani 1 1 d .
C46 C 0.3905(4) -0.0324(4) 0.0324(2) 0.0428(13) Uani 1 1 d .
C47 C 0.5205(4) 0.0879(4) 0.1275(2) 0.0415(13) Uani 1 1 d .
C48 C 0.5597(5) 0.0304(4) 0.1459(3) 0.0556(16) Uani 1 1 d .
H48 H 0.5253 -0.0380 0.1285 0.067 Uiso 1 1 calc R
C49 C 0.6503(5) 0.0773(4) 0.1903(3) 0.0593(17) Uani 1 1 d .
H49 H 0.6787 0.0408 0.2033 0.071 Uiso 1 1 calc R
C50 C 0.7000(4) 0.1793(4) 0.2161(3) 0.0487(14) Uani 1 1 d .
H50 H 0.7615 0.2099 0.2464 0.058 Uiso 1 1 calc R
C51 C 0.5729(4) 0.1887(4) 0.1558(2) 0.0394(12) Uani 1 1 d .
H51 H 0.5448 0.2264 0.1444 0.047 Uiso 1 1 calc R
C52 C 0.2391(5) 0.5719(4) 0.2493(3) 0.0531(15) Uani 1 1 d .
H52 H 0.1956 0.5558 0.2749 0.064 Uiso 1 1 calc R
C53 C 0.2827(6) 0.6653(5) 0.2418(3) 0.072(2) Uani 1 1 d .
H53 H 0.2682 0.7119 0.2632 0.086 Uiso 1 1 calc R
C54 C 0.3460(6) 0.6916(5) 0.2043(3) 0.075(2) Uani 1 1 d .
H54 H 0.3749 0.7550 0.2000 0.090 Uiso 1 1 calc R
C55 C 0.3659(5) 0.6205(4) 0.1726(3) 0.0495(14) Uani 1 1 d .
C56 C 0.3225(4) 0.5292(4) 0.1815(2) 0.0410(13) Uani 1 1 d .
H56 H 0.3362 0.4818 0.1605 0.049 Uiso 1 1 calc R
C57 C 0.4496(5) 0.7063(5) 0.1014(3) 0.0627(18) Uani 1 1 d .
C58 C 0.5096(5) 0.7007(4) 0.0570(3) 0.0521(15) Uani 1 1 d .
C59 C 0.5178(5) 0.7530(4) 0.0148(3) 0.0611(17) Uani 1 1 d .
H59 H 0.4892 0.7941 0.0156 0.073 Uiso 1 1 calc R
C60 C 0.5694(5) 0.7425(5) -0.0286(3) 0.0634(18) Uani 1 1 d .
H60 H 0.5763 0.7775 -0.0572 0.076 Uiso 1 1 calc R
C61 C 0.6107(5) 0.6808(4) -0.0299(3) 0.0545(16) Uani 1 1 d .
H61 H 0.6429 0.6713 -0.0601 0.065 Uiso 1 1 calc R
C62 C 0.6030(4) 0.6331(4) 0.0148(3) 0.0483(14) Uani 1 1 d .
C63 C 0.6530(4) 0.5711(4) 0.0162(3) 0.0511(15) Uani 1 1 d .
C64 C 0.6966(4) 0.4780(4) 0.0773(3) 0.0448(13) Uani 1 1 d .
C65 C 0.7470(5) 0.4470(5) 0.0404(3) 0.0647(18) Uani 1 1 d .
H65 H 0.7522 0.4624 0.0037 0.078 Uiso 1 1 calc R
C66 C 0.7899(6) 0.3922(5) 0.0591(3) 0.0705(19) Uani 1 1 d .
H66 H 0.8216 0.3680 0.0341 0.085 Uiso 1 1 calc R
C67 C 0.7850(5) 0.3744(4) 0.1144(3) 0.0536(15) Uani 1 1 d .
H67 H 0.8177 0.3414 0.1277 0.064 Uiso 1 1 calc R
C68 C 0.6917(4) 0.4526(4) 0.1312(2) 0.0399(12) Uani 1 1 d .
H68 H 0.6561 0.4715 0.1558 0.048 Uiso 1 1 calc R
C69 C 0.6741(6) 0.5608(5) 0.4335(3) 0.084(2) Uani 1 1 d .
H69A H 0.7061 0.5219 0.4223 0.126 Uiso 1 1 calc R
H69B H 0.6198 0.5261 0.4512 0.126 Uiso 1 1 calc R
H69C H 0.7240 0.6231 0.4628 0.126 Uiso 1 1 calc R
C70 C 0.5984(6) 0.6122(6) 0.2154(4) 0.096(3) Uani 1 1 d .
H70A H 0.5741 0.5970 0.2503 0.143 Uiso 1 1 calc R
H70B H 0.5977 0.6709 0.2110 0.143 Uiso 1 1 calc R
H70C H 0.6671 0.6228 0.2211 0.143 Uiso 1 1 calc R
C71 C 0.4017(6) 0.3277(6) 0.4251(3) 0.085(2) Uani 1 1 d .
H71A H 0.4639 0.3799 0.4542 0.128 Uiso 1 1 calc R
H71B H 0.3634 0.2804 0.4448 0.128 Uiso 1 1 calc R
H71C H 0.3615 0.3549 0.4096 0.128 Uiso 1 1 calc R
C72 C 0.2260(7) 0.0348(6) 0.1474(4) 0.107(3) Uani 1 1 d .
H72A H 0.2569 0.0266 0.1836 0.161 Uiso 1 1 calc R
H72B H 0.2022 -0.0230 0.1134 0.161 Uiso 1 1 calc R
H72C H 0.1693 0.0441 0.1538 0.161 Uiso 1 1 calc R
C74 C 0.1212(13) 0.6807(6) 0.4168(7) 0.305(15) Uani 1 1 d .
H74A H 0.1523 0.6799 0.3833 0.457 Uiso 1 1 calc R
H74B H 0.1696 0.7351 0.4518 0.457 Uiso 1 1 calc R
H74C H 0.0622 0.6880 0.4053 0.457 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_3
N6 Cu1 N1 91.44(17) .
N6 Cu1 N11 91.35(17) .
N1 Cu1 N11 170.90(17) .
N6 Cu1 N16 177.66(18) .
N1 Cu1 N16 87.70(17) .
N11 Cu1 N16 89.17(17) .
N6 Cu1 O15 93.01(16) 1_455
N1 Cu1 O15 99.80(15) 1_455
N11 Cu1 O15 88.70(15) 1_455
N16 Cu1 O15 89.29(16) 1_455
N5 Cu2 N10 90.63(17) .
N5 Cu2 N15 176.58(17) .
N10 Cu2 N15 91.62(17) .
N5 Cu2 N20 87.16(17) .
N10 Cu2 N20 175.67(16) .
N15 Cu2 N20 90.76(16) .
N5 Cu2 O13 90.27(16) .
N10 Cu2 O13 94.84(15) .
N15 Cu2 O13 86.97(15) .
N20 Cu2 O13 88.90(16) .
O10 S1 O11 111.5(3) .
O10 S1 O12 110.9(3) .
O11 S1 O12 110.4(2) .
O10 S1 O9 108.8(3) .
O11 S1 O9 106.7(2) .
O12 S1 O9 108.5(3) .
O14 S2 O16 111.4(3) .
O14 S2 O13 110.0(2) .
O16 S2 O13 109.5(3) .
O14 S2 O15 108.9(2) .
O16 S2 O15 108.9(2) .
O13 S2 O15 108.1(2) .
S2 O13 Cu2 140.8(2) .
S2 O15 Cu1 144.3(2) 1_655
C69 O17 H17 109.5 .
C70 O18 H18 109.5 .
C71 O19 H19 109.5 .
C72 O20 H20 109.5 .
C74 O22 H22 109.5 .
C1 N1 C5 117.2(4) .
C1 N1 Cu1 118.3(3) .
C5 N1 Cu1 121.9(3) .
C6 N2 C4 123.3(5) .
C6 N2 H2 118.3 .
C4 N2 H2 118.3 .
C7 N3 C11 117.1(5) .
C12 N4 C13 126.1(5) .
C12 N4 H4 116.9 .
C13 N4 H4 116.9 .
C17 N5 C16 117.5(4) .
C17 N5 Cu2 122.4(3) .
C16 N5 Cu2 120.1(4) .
C18 N6 C22 117.2(4) .
C18 N6 Cu1 117.0(4) .
C22 N6 Cu1 125.8(3) .
C23 N7 C21 124.7(5) .
C23 N7 H7 117.6 .
C21 N7 H7 117.6 .
C28 N8 C24 117.9(5) .
C29 N9 C30 123.1(5) .
C29 N9 H9 118.4 .
C30 N9 H9 118.4 .
C34 N10 C33 118.3(4) .
C34 N10 Cu2 121.1(3) .
C33 N10 Cu2 120.1(3) .
C39 N11 C35 117.7(4) .
C39 N11 Cu1 122.8(3) .
C35 N11 Cu1 119.5(3) .
C40 N12 C38 125.8(5) .
C40 N12 H12 117.1 .
C38 N12 H12 117.1 .
C45 N13 C41 117.9(4) .
C46 N14 C47 125.5(5) .
C46 N14 H14 117.2 .
C47 N14 H14 117.2 .
C50 N15 C51 117.7(4) .
C50 N15 Cu2 119.6(4) .
C51 N15 Cu2 122.6(3) .
C52 N16 C56 119.4(5) .
C52 N16 Cu1 117.8(4) .
C56 N16 Cu1 122.7(3) .
C57 N17 C55 126.8(5) .
C57 N17 H17A 116.6 .
C55 N17 H17A 116.6 .
C62 N18 C58 119.1(5) .
C63 N19 C64 126.5(5) .
C63 N19 H19A 116.8 .
C64 N19 H19A 116.8 .
C67 N20 C68 118.1(5) .
C67 N20 Cu2 119.8(4) .
C68 N20 Cu2 121.5(3) .
N1 C1 C2 121.5(5) .
N1 C1 H1 119.2 .
C2 C1 H1 119.2 .
C3 C2 C1 120.2(5) .
C3 C2 H2A 119.9 .
C1 C2 H2A 119.9 .
C2 C3 C4 119.2(5) .
C2 C3 H3 120.4 .
C4 C3 H3 120.4 .
C5 C4 C3 118.5(5) .
C5 C4 N2 118.3(5) .
C3 C4 N2 123.2(5) .
N1 C5 C4 123.3(5) .
N1 C5 H5 118.4 .
C4 C5 H5 118.4 .
O1 C6 N2 124.2(5) .
O1 C6 C7 121.2(5) .
N2 C6 C7 114.6(5) .
N3 C7 C8 124.1(6) .
N3 C7 C6 117.3(5) .
C8 C7 C6 118.6(5) .
C9 C8 C7 117.3(6) .
C9 C8 H8 121.3 .
C7 C8 H8 121.3 .
C10 C9 C8 119.9(6) .
C10 C9 H9A 120.0 .
C8 C9 H9A 120.0 .
C9 C10 C11 118.6(7) .
C9 C10 H10 120.7 .
C11 C10 H10 120.7 .
N3 C11 C10 122.7(6) .
N3 C11 C12 118.7(5) .
C10 C11 C12 118.4(6) .
O2 C12 N4 124.5(6) .
O2 C12 C11 120.8(6) .
N4 C12 C11 114.6(6) .
C17 C13 C14 118.6(5) .
C17 C13 N4 117.3(5) .
C14 C13 N4 124.1(5) .
C15 C14 C13 118.4(5) .
C15 C14 H14A 120.8 .
C13 C14 H14A 120.8 .
C16 C15 C14 121.0(5) .
C16 C15 H15 119.5 .
C14 C15 H15 119.5 .
C15 C16 N5 121.4(5) .
C15 C16 H16 119.3 .
N5 C16 H16 119.3 .
N5 C17 C13 123.1(5) .
N5 C17 H17B 118.5 .
C13 C17 H17B 118.5 .
N6 C18 C19 123.0(6) .
N6 C18 H18A 118.5 .
C19 C18 H18A 118.5 .
C18 C19 C20 119.6(6) .
C18 C19 H19B 120.2 .
C20 C19 H19B 120.2 .
C21 C20 C19 119.1(6) .
C21 C20 H20A 120.4 .
C19 C20 H20A 120.4 .
C22 C21 C20 117.7(5) .
C22 C21 N7 118.8(5) .
C20 C21 N7 123.5(5) .
N6 C22 C21 123.3(5) .
N6 C22 H22A 118.3 .
C21 C22 H22A 118.3 .
O3 C23 N7 124.5(6) .
O3 C23 C24 120.6(5) .
N7 C23 C24 114.9(5) .
N8 C24 C25 122.0(6) .
N8 C24 C23 118.3(5) .
C25 C24 C23 119.7(5) .
C26 C25 C24 118.9(6) .
C26 C25 H25 120.6 .
C24 C25 H25 120.6 .
C25 C26 C27 120.1(6) .
C25 C26 H26 120.0 .
C27 C26 H26 120.0 .
C26 C27 C28 117.7(6) .
C26 C27 H27 121.1 .
C28 C27 H27 121.1 .
N8 C28 C27 123.4(5) .
N8 C28 C29 116.1(5) .
C27 C28 C29 120.4(6) .
O4 C29 N9 126.5(6) .
O4 C29 C28 120.6(6) .
N9 C29 C28 112.9(5) .
C31 C30 C34 118.9(5) .
C31 C30 N9 123.9(5) .
C34 C30 N9 117.3(5) .
C30 C31 C32 118.9(5) .
C30 C31 H31 120.6 .
C32 C31 H31 120.6 .
C31 C32 C33 120.0(5) .
C31 C32 H32 120.0 .
C33 C32 H32 120.0 .
N10 C33 C32 121.5(5) .
N10 C33 H33 119.3 .
C32 C33 H33 119.3 .
N10 C34 C30 122.6(5) .
N10 C34 H34 118.7 .
C30 C34 H34 118.7 .
N11 C35 C36 121.9(5) .
N11 C35 H35 119.0 .
C36 C35 H35 119.0 .
C35 C36 C37 120.1(6) .
C35 C36 H36 119.9 .
C37 C36 H36 119.9 .
C36 C37 C38 118.7(5) .
C36 C37 H37 120.6 .
C38 C37 H37 120.6 .
C39 C38 C37 117.5(5) .
C39 C38 N12 118.3(5) .
C37 C38 N12 124.2(5) .
N11 C39 C38 124.1(5) .
N11 C39 H39 118.0 .
C38 C39 H39 118.0 .
O5 C40 N12 124.8(5) .
O5 C40 C41 120.8(5) .
N12 C40 C41 114.4(5) .
N13 C41 C42 122.9(5) .
N13 C41 C40 119.1(4) .
C42 C41 C40 118.0(5) .
C41 C42 C43 118.3(6) .
C41 C42 H42 120.8 .
C43 C42 H42 120.8 .
C44 C43 C42 120.4(6) .
C44 C43 H43 119.8 .
C42 C43 H43 119.8 .
C43 C44 C45 117.1(6) .
C43 C44 H44 121.5 .
C45 C44 H44 121.5 .
N13 C45 C44 123.3(5) .
N13 C45 C46 119.0(4) .
C44 C45 C46 117.7(5) .
O6 C46 N14 124.5(5) .
O6 C46 C45 121.2(5) .
N14 C46 C45 114.3(5) .
C51 C47 C48 118.9(5) .
C51 C47 N14 118.4(5) .
C48 C47 N14 122.7(5) .
C49 C48 C47 118.0(5) .
C49 C48 H48 121.0 .
C47 C48 H48 121.0 .
C48 C49 C50 120.2(5) .
C48 C49 H49 119.9 .
C50 C49 H49 119.9 .
N15 C50 C49 122.0(5) .
N15 C50 H50 119.0 .
C49 C50 H50 119.0 .
N15 C51 C47 123.2(5) .
N15 C51 H51 118.4 .
C47 C51 H51 118.4 .
N16 C52 C53 119.0(5) .
N16 C52 H52 120.5 .
C53 C52 H52 120.5 .
C54 C53 C52 122.3(6) .
C54 C53 H53 118.8 .
C52 C53 H53 118.8 .
C53 C54 C55 117.8(6) .
C53 C54 H54 121.1 .
C55 C54 H54 121.1 .
C56 C55 C54 118.5(6) .
C56 C55 N17 118.1(5) .
C54 C55 N17 123.4(5) .
N16 C56 C55 123.0(5) .
N16 C56 H56 118.5 .
C55 C56 H56 118.5 .
O7 C57 N17 124.1(6) .
O7 C57 C58 121.4(5) .
N17 C57 C58 114.4(5) .
N18 C58 C59 121.7(5) .
N18 C58 C57 119.1(5) .
C59 C58 C57 119.2(5) .
C58 C59 C60 118.4(6) .
C58 C59 H59 120.8 .
C60 C59 H59 120.8 .
C61 C60 C59 120.5(5) .
C61 C60 H60 119.8 .
C59 C60 H60 119.8 .
C60 C61 C62 118.3(6) .
C60 C61 H61 120.8 .
C62 C61 H61 120.8 .
N18 C62 C61 121.9(5) .
N18 C62 C63 119.3(5) .
C61 C62 C63 118.8(5) .
O8 C63 N19 123.4(5) .
O8 C63 C62 120.4(5) .
N19 C63 C62 116.1(5) .
C65 C64 C68 117.6(5) .
C65 C64 N19 124.5(5) .
C68 C64 N19 117.8(5) .
C64 C65 C66 118.7(5) .
C64 C65 H65 120.6 .
C66 C65 H65 120.6 .
C67 C66 C65 119.4(6) .
C67 C66 H66 120.3 .
C65 C66 H66 120.3 .
N20 C67 C66 122.4(6) .
N20 C67 H67 118.8 .
C66 C67 H67 118.8 .
N20 C68 C64 123.6(5) .
N20 C68 H68 118.2 .
C64 C68 H68 118.2 .
O17 C69 H69A 109.5 .
O17 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
O17 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
O18 C70 H70A 109.5 .
O18 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
O18 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
O19 C71 H71A 109.5 .
O19 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
O19 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
O20 C72 H72A 109.5 .
O20 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
O20 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
O22 C74 H74A 109.5 .
O22 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
O22 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 2.021(4) .
Cu1 N1 2.024(4) .
Cu1 N11 2.026(4) .
Cu1 N16 2.036(4) .
Cu1 O15 2.271(3) 1_455
Cu2 N5 2.022(4) .
Cu2 N10 2.031(4) .
Cu2 N15 2.037(4) .
Cu2 N20 2.043(4) .
Cu2 O13 2.395(4) .
S1 O10 1.458(4) .
S1 O11 1.475(4) .
S1 O12 1.477(4) .
S1 O9 1.482(4) .
S2 O14 1.460(4) .
S2 O16 1.472(4) .
S2 O13 1.474(4) .
S2 O15 1.477(4) .
O1 C6 1.225(6) .
O2 C12 1.212(8) .
O3 C23 1.208(7) .
O4 C29 1.210(7) .
O5 C40 1.199(7) .
O6 C46 1.224(6) .
O7 C57 1.201(7) .
O8 C63 1.225(6) .
O15 Cu1 2.271(3) 1_655
O17 C69 1.404(8) .
O17 H17 0.8200 .
O18 C70 1.385(9) .
O18 H18 0.8200 .
O19 C71 1.404(8) .
O19 H19 0.8200 .
O20 C72 1.428(8) .
O20 H20 0.8200 .
O22 C74 1.294(12) .
O22 H22 0.8200 .
N1 C1 1.349(6) .
N1 C5 1.353(6) .
N2 C6 1.346(6) .
N2 C4 1.428(6) .
N2 H2 0.8600 .
N3 C7 1.316(7) .
N3 C11 1.335(7) .
N4 C12 1.362(7) .
N4 C13 1.411(7) .
N4 H4 0.8600 .
N5 C17 1.346(6) .
N5 C16 1.370(6) .
N6 C18 1.338(7) .
N6 C22 1.365(6) .
N7 C23 1.342(7) .
N7 C21 1.400(7) .
N7 H7 0.8600 .
N8 C28 1.339(7) .
N8 C24 1.347(7) .
N9 C29 1.356(7) .
N9 C30 1.402(6) .
N9 H9 0.8600 .
N10 C34 1.334(6) .
N10 C33 1.346(6) .
N11 C39 1.332(6) .
N11 C35 1.341(6) .
N12 C40 1.351(7) .
N12 C38 1.408(6) .
N12 H12 0.8600 .
N13 C45 1.329(6) .
N13 C41 1.341(7) .
N14 C46 1.351(6) .
N14 C47 1.422(6) .
N14 H14 0.8600 .
N15 C50 1.340(6) .
N15 C51 1.340(6) .
N16 C52 1.344(6) .
N16 C56 1.346(6) .
N17 C57 1.350(7) .
N17 C55 1.405(7) .
N17 H17A 0.8600 .
N18 C62 1.348(7) .
N18 C58 1.352(7) .
N19 C63 1.357(7) .
N19 C64 1.395(7) .
N19 H19A 0.8600 .
N20 C67 1.324(7) .
N20 C68 1.337(6) .
C1 C2 1.381(7) .
C1 H1 0.9300 .
C2 C3 1.351(8) .
C2 H2A 0.9300 .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C5 1.364(7) .
C5 H5 0.9300 .
C6 C7 1.514(8) .
C7 C8 1.391(7) .
C8 C9 1.364(9) .
C8 H8 0.9300 .
C9 C10 1.362(10) .
C9 H9A 0.9300 .
C10 C11 1.380(8) .
C10 H10 0.9300 .
C11 C12 1.501(9) .
C13 C17 1.370(7) .
C13 C14 1.381(7) .
C14 C15 1.376(8) .
C14 H14A 0.9300 .
C15 C16 1.344(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17B 0.9300 .
C18 C19 1.360(8) .
C18 H18A 0.9300 .
C19 C20 1.389(9) .
C19 H19B 0.9300 .
C20 C21 1.384(8) .
C20 H20A 0.9300 .
C21 C22 1.383(7) .
C22 H22A 0.9300 .
C23 C24 1.492(8) .
C24 C25 1.409(8) .
C25 C26 1.359(9) .
C25 H25 0.9300 .
C26 C27 1.389(9) .
C26 H26 0.9300 .
C27 C28 1.393(8) .
C27 H27 0.9300 .
C28 C29 1.505(8) .
C30 C31 1.364(7) .
C30 C34 1.390(7) .
C31 C32 1.372(8) .
C31 H31 0.9300 .
C32 C33 1.378(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.362(8) .
C35 H35 0.9300 .
C36 C37 1.377(8) .
C36 H36 0.9300 .
C37 C38 1.382(7) .
C37 H37 0.9300 .
C38 C39 1.376(7) .
C39 H39 0.9300 .
C40 C41 1.505(7) .
C41 C42 1.375(7) .
C42 C43 1.388(8) .
C42 H42 0.9300 .
C43 C44 1.367(8) .
C43 H43 0.9300 .
C44 C45 1.410(7) .
C44 H44 0.9300 .
C45 C46 1.488(7) .
C47 C51 1.380(7) .
C47 C48 1.390(7) .
C48 C49 1.369(8) .
C48 H48 0.9300 .
C49 C50 1.389(7) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.382(8) .
C52 H52 0.9300 .
C53 C54 1.363(8) .
C53 H53 0.9300 .
C54 C55 1.390(8) .
C54 H54 0.9300 .
C55 C56 1.366(7) .
C56 H56 0.9300 .
C57 C58 1.477(8) .
C58 C59 1.382(8) .
C59 C60 1.382(8) .
C59 H59 0.9300 .
C60 C61 1.375(8) .
C60 H60 0.9300 .
C61 C62 1.384(7) .
C61 H61 0.9300 .
C62 C63 1.487(8) .
C64 C65 1.378(8) .
C64 C68 1.383(7) .
C65 C66 1.393(8) .
C65 H65 0.9300 .
C66 C67 1.366(8) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
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
O14 S2 O13 Cu2 -56.4(4) . .
O16 S2 O13 Cu2 66.4(4) . .
O15 S2 O13 Cu2 -175.2(3) . .
N5 Cu2 O13 S2 68.2(4) . .
N10 Cu2 O13 S2 -22.4(4) . .
N15 Cu2 O13 S2 -113.8(4) . .
N20 Cu2 O13 S2 155.4(4) . .
O14 S2 O15 Cu1 58.7(4) . 1_655
O16 S2 O15 Cu1 -62.9(4) . 1_655
O13 S2 O15 Cu1 178.2(3) . 1_655
N6 Cu1 N1 C1 -61.6(4) . .
N11 Cu1 N1 C1 -169.4(9) . .
N16 Cu1 N1 C1 120.6(4) . .
O15 Cu1 N1 C1 31.7(4) 1_455 .
N6 Cu1 N1 C5 137.0(4) . .
N11 Cu1 N1 C5 29.2(12) . .
N16 Cu1 N1 C5 -40.8(4) . .
O15 Cu1 N1 C5 -129.7(4) 1_455 .
N10 Cu2 N5 C17 -56.4(4) . .
N15 Cu2 N5 C17 172(3) . .
N20 Cu2 N5 C17 119.8(4) . .
O13 Cu2 N5 C17 -151.3(4) . .
N10 Cu2 N5 C16 124.6(4) . .
N15 Cu2 N5 C16 -7(3) . .
N20 Cu2 N5 C16 -59.1(4) . .
O13 Cu2 N5 C16 29.8(4) . .
N1 Cu1 N6 C18 116.9(4) . .
N11 Cu1 N6 C18 -71.7(4) . .
N16 Cu1 N6 C18 -174(40) . .
O15 Cu1 N6 C18 17.0(4) 1_455 .
N1 Cu1 N6 C22 -60.4(4) . .
N11 Cu1 N6 C22 110.9(4) . .
N16 Cu1 N6 C22 8(4) . .
O15 Cu1 N6 C22 -160.3(4) 1_455 .
N5 Cu2 N10 C34 142.5(4) . .
N15 Cu2 N10 C34 -40.1(4) . .
N20 Cu2 N10 C34 83(2) . .
O13 Cu2 N10 C34 -127.2(4) . .
N5 Cu2 N10 C33 -45.8(4) . .
N15 Cu2 N10 C33 131.6(4) . .
N20 Cu2 N10 C33 -105(2) . .
O13 Cu2 N10 C33 44.5(4) . .
N6 Cu1 N11 C39 -51.2(4) . .
N1 Cu1 N11 C39 56.6(12) . .
N16 Cu1 N11 C39 126.5(4) . .
O15 Cu1 N11 C39 -144.2(4) 1_455 .
N6 Cu1 N11 C35 127.4(4) . .
N1 Cu1 N11 C35 -124.8(10) . .
N16 Cu1 N11 C35 -54.9(4) . .
O15 Cu1 N11 C35 34.4(4) 1_455 .
N5 Cu2 N15 C50 74(3) . .
N10 Cu2 N15 C50 -57.3(4) . .
N20 Cu2 N15 C50 126.3(4) . .
O13 Cu2 N15 C50 37.5(4) . .
N5 Cu2 N15 C51 -103(3) . .
N10 Cu2 N15 C51 125.4(4) . .
N20 Cu2 N15 C51 -51.0(4) . .
O13 Cu2 N15 C51 -139.8(4) . .
N6 Cu1 N16 C52 -126(4) . .
N1 Cu1 N16 C52 -57.7(4) . .
N11 Cu1 N16 C52 130.8(4) . .
O15 Cu1 N16 C52 42.1(4) 1_455 .
N6 Cu1 N16 C56 51(4) . .
N1 Cu1 N16 C56 119.5(4) . .
N11 Cu1 N16 C56 -52.0(4) . .
O15 Cu1 N16 C56 -140.7(4) 1_455 .
N5 Cu2 N20 C67 109.3(4) . .
N10 Cu2 N20 C67 169(2) . .
N15 Cu2 N20 C67 -68.0(4) . .
O13 Cu2 N20 C67 19.0(4) . .
N5 Cu2 N20 C68 -62.2(4) . .
N10 Cu2 N20 C68 -3(2) . .
N15 Cu2 N20 C68 120.5(4) . .
O13 Cu2 N20 C68 -152.5(4) . .
C5 N1 C1 C2 1.8(8) . .
Cu1 N1 C1 C2 -160.4(4) . .
N1 C1 C2 C3 -2.2(9) . .
C1 C2 C3 C4 2.1(9) . .
C2 C3 C4 C5 -1.7(9) . .
C2 C3 C4 N2 180.0(5) . .
C6 N2 C4 C5 138.4(5) . .
C6 N2 C4 C3 -43.2(8) . .
C1 N1 C5 C4 -1.5(8) . .
Cu1 N1 C5 C4 160.1(4) . .
C3 C4 C5 N1 1.4(8) . .
N2 C4 C5 N1 179.8(5) . .
C4 N2 C6 O1 2.2(9) . .
C4 N2 C6 C7 -178.5(5) . .
C11 N3 C7 C8 -3.0(10) . .
C11 N3 C7 C6 176.6(6) . .
O1 C6 C7 N3 -173.6(6) . .
N2 C6 C7 N3 7.2(8) . .
O1 C6 C7 C8 6.0(9) . .
N2 C6 C7 C8 -173.3(6) . .
N3 C7 C8 C9 -1.0(12) . .
C6 C7 C8 C9 179.5(8) . .
C7 C8 C9 C10 1.7(15) . .
C8 C9 C10 C11 1.4(16) . .
C7 N3 C11 C10 6.4(12) . .
C7 N3 C11 C12 -179.9(7) . .
C9 C10 C11 N3 -5.7(15) . .
C9 C10 C11 C12 -179.5(10) . .
C13 N4 C12 O2 -3.4(15) . .
C13 N4 C12 C11 174.5(7) . .
N3 C11 C12 O2 177.9(9) . .
C10 C11 C12 O2 -8.1(15) . .
N3 C11 C12 N4 -0.1(12) . .
C10 C11 C12 N4 174.0(9) . .
C12 N4 C13 C17 172.0(7) . .
C12 N4 C13 C14 -9.4(11) . .
C17 C13 C14 C15 -1.9(9) . .
N4 C13 C14 C15 179.5(6) . .
C13 C14 C15 C16 1.7(10) . .
C14 C15 C16 N5 -0.2(10) . .
C17 N5 C16 C15 -1.1(8) . .
Cu2 N5 C16 C15 177.9(4) . .
C16 N5 C17 C13 0.8(8) . .
Cu2 N5 C17 C13 -178.1(4) . .
C14 C13 C17 N5 0.7(9) . .
N4 C13 C17 N5 179.3(5) . .
C22 N6 C18 C19 0.8(9) . .
Cu1 N6 C18 C19 -176.9(5) . .
N6 C18 C19 C20 1.1(11) . .
C18 C19 C20 C21 -2.1(12) . .
C19 C20 C21 C22 1.2(10) . .
C19 C20 C21 N7 179.8(7) . .
C23 N7 C21 C22 -161.5(5) . .
C23 N7 C21 C20 19.9(10) . .
C18 N6 C22 C21 -1.7(8) . .
Cu1 N6 C22 C21 175.7(4) . .
C20 C21 C22 N6 0.7(9) . .
N7 C21 C22 N6 -177.9(5) . .
C21 N7 C23 O3 6.7(10) . .
C21 N7 C23 C24 -174.1(5) . .
C28 N8 C24 C25 0.3(9) . .
C28 N8 C24 C23 -177.9(5) . .
O3 C23 C24 N8 167.5(6) . .
N7 C23 C24 N8 -11.7(8) . .
O3 C23 C24 C25 -10.8(10) . .
N7 C23 C24 C25 170.0(6) . .
N8 C24 C25 C26 1.7(10) . .
C23 C24 C25 C26 179.9(6) . .
C24 C25 C26 C27 -2.3(10) . .
C25 C26 C27 C28 0.9(10) . .
C24 N8 C28 C27 -1.8(9) . .
C24 N8 C28 C29 176.3(5) . .
C26 C27 C28 N8 1.2(9) . .
C26 C27 C28 C29 -176.9(5) . .
C30 N9 C29 O4 15.3(10) . .
C30 N9 C29 C28 -161.1(5) . .
N8 C28 C29 O4 -177.8(6) . .
C27 C28 C29 O4 0.4(9) . .
N8 C28 C29 N9 -1.2(7) . .
C27 C28 C29 N9 177.0(5) . .
C29 N9 C30 C31 -51.2(8) . .
C29 N9 C30 C34 127.6(6) . .
C34 C30 C31 C32 -1.5(8) . .
N9 C30 C31 C32 177.3(5) . .
C30 C31 C32 C33 0.7(9) . .
C34 N10 C33 C32 -0.8(7) . .
Cu2 N10 C33 C32 -172.7(4) . .
C31 C32 C33 N10 0.5(9) . .
C33 N10 C34 C30 -0.1(7) . .
Cu2 N10 C34 C30 171.8(4) . .
C31 C30 C34 N10 1.3(8) . .
N9 C30 C34 N10 -177.6(4) . .
C39 N11 C35 C36 0.5(8) . .
Cu1 N11 C35 C36 -178.2(5) . .
N11 C35 C36 C37 -0.7(10) . .
C35 C36 C37 C38 0.3(10) . .
C36 C37 C38 C39 0.3(9) . .
C36 C37 C38 N12 -179.6(6) . .
C40 N12 C38 C39 165.1(5) . .
C40 N12 C38 C37 -15.0(9) . .
C35 N11 C39 C38 0.2(8) . .
Cu1 N11 C39 C38 178.8(4) . .
C37 C38 C39 N11 -0.6(8) . .
N12 C38 C39 N11 179.4(5) . .
C38 N12 C40 O5 -0.3(10) . .
C38 N12 C40 C41 -179.0(5) . .
C45 N13 C41 C42 0.5(8) . .
C45 N13 C41 C40 -179.6(5) . .
O5 C40 C41 N13 174.7(6) . .
N12 C40 C41 N13 -6.5(8) . .
O5 C40 C41 C42 -5.4(9) . .
N12 C40 C41 C42 173.4(6) . .
N13 C41 C42 C43 -0.2(9) . .
C40 C41 C42 C43 180.0(6) . .
C41 C42 C43 C44 -1.0(10) . .
C42 C43 C44 C45 1.7(10) . .
C41 N13 C45 C44 0.3(8) . .
C41 N13 C45 C46 178.5(5) . .
C43 C44 C45 N13 -1.3(9) . .
C43 C44 C45 C46 -179.6(5) . .
C47 N14 C46 O6 4.5(9) . .
C47 N14 C46 C45 -174.4(5) . .
N13 C45 C46 O6 -178.5(5) . .
C44 C45 C46 O6 -0.1(8) . .
N13 C45 C46 N14 0.5(7) . .
C44 C45 C46 N14 178.9(5) . .
C46 N14 C47 C51 147.6(5) . .
C46 N14 C47 C48 -34.4(8) . .
C51 C47 C48 C49 -1.7(9) . .
N14 C47 C48 C49 -179.6(5) . .
C47 C48 C49 C50 0.6(9) . .
C51 N15 C50 C49 0.9(8) . .
Cu2 N15 C50 C49 -176.6(4) . .
C48 C49 C50 N15 -0.2(9) . .
C50 N15 C51 C47 -2.1(8) . .
Cu2 N15 C51 C47 175.3(4) . .
C48 C47 C51 N15 2.5(8) . .
N14 C47 C51 N15 -179.5(5) . .
C56 N16 C52 C53 -1.2(9) . .
Cu1 N16 C52 C53 176.1(5) . .
N16 C52 C53 C54 0.7(11) . .
C52 C53 C54 C55 0.4(12) . .
C53 C54 C55 C56 -1.0(10) . .
C53 C54 C55 N17 178.4(7) . .
C57 N17 C55 C56 156.9(6) . .
C57 N17 C55 C54 -22.5(10) . .
C52 N16 C56 C55 0.7(8) . .
Cu1 N16 C56 C55 -176.5(4) . .
C54 C55 C56 N16 0.5(9) . .
N17 C55 C56 N16 -178.9(5) . .
C55 N17 C57 O7 3.7(12) . .
C55 N17 C57 C58 -175.0(6) . .
C62 N18 C58 C59 0.1(9) . .
C62 N18 C58 C57 177.3(6) . .
O7 C57 C58 N18 170.3(7) . .
N17 C57 C58 N18 -10.9(9) . .
O7 C57 C58 C59 -12.4(11) . .
N17 C57 C58 C59 166.3(6) . .
N18 C58 C59 C60 0.8(10) . .
C57 C58 C59 C60 -176.5(6) . .
C58 C59 C60 C61 0.6(10) . .
C59 C60 C61 C62 -2.8(9) . .
C58 N18 C62 C61 -2.4(8) . .
C58 N18 C62 C63 177.5(5) . .
C60 C61 C62 N18 3.7(9) . .
C60 C61 C62 C63 -176.2(6) . .
C64 N19 C63 O8 3.8(10) . .
C64 N19 C63 C62 -174.1(5) . .
N18 C62 C63 O8 178.2(6) . .
C61 C62 C63 O8 -1.8(9) . .
N18 C62 C63 N19 -3.8(8) . .
C61 C62 C63 N19 176.1(5) . .
C63 N19 C64 C65 -8.7(9) . .
C63 N19 C64 C68 173.0(5) . .
C68 C64 C65 C66 0.0(9) . .
N19 C64 C65 C66 -178.4(6) . .
C64 C65 C66 C67 -2.8(10) . .
C68 N20 C67 C66 -2.2(8) . .
Cu2 N20 C67 C66 -174.0(5) . .
C65 C66 C67 N20 4.1(10) . .
C67 N20 C68 C64 -0.9(7) . .
Cu2 N20 C68 C64 170.8(4) . .
C65 C64 C68 N20 1.9(8) . .
N19 C64 C68 N20 -179.6(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.089 0.193 0.456 76 28 ' '
2 0.038 0.153 0.800 358 123 ' '
3 0.039 0.846 0.199 355 120 ' '
4 -0.093 0.804 0.542 73 26 ' '
