#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307011.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_4307011
loop_
_publ_author_name
'Amir H. Mahmoudkhani'
'George K. H. Shimizu'
_publ_contact_author_address
; 
Department of Chemistry, University of Calgary, Calgary, AB, Canada
;
_publ_contact_author_email       gshimizu@ucalgary.ca
_publ_contact_author_fax         +1-403-3912350
_publ_contact_author_name        'George K. H. Shimizu'
_publ_contact_author_phone       +1-403-2205344
_publ_section_title
;
Three Guest-Including Coordination Solids from a Single Crystallization:
A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1593
_journal_page_last               1602
_journal_paper_doi               10.1021/ic0615123
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C44 H35 Cu N4 O11.25 S3'
_chemical_formula_weight         959.48
_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                99.0790(10)
_cell_angle_beta                 109.7950(10)
_cell_angle_gamma                102.6550(10)
_cell_formula_units_Z            4
_cell_length_a                   17.1180(2)
_cell_length_b                   21.2660(3)
_cell_length_c                   21.8720(4)
_cell_measurement_temperature    173(2)
_cell_volume                     7072.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            130202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_refine_diff_density_max         4.994
_refine_diff_density_min         -2.741
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         24771
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3454
_refine_ls_wR_factor_ref         0.3698
_reflns_number_gt                17436
_reflns_number_total             24771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615123si20060814_082822_4.cif
_cod_data_source_block           Compound_4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7072.39(18)
_cod_database_code               4307011
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O31 O -1.1661(7) 1.3367(8) -0.6593(9) 0.150 Uiso 0.510(7) 1 d PD A 1
O32 O -1.0794(12) 1.2760(5) -0.6694(10) 0.150 Uiso 0.510(7) 1 d PD A 1
O33 O -1.0449(11) 1.3910(7) -0.6790(9) 0.150 Uiso 0.510(7) 1 d PD A 1
O31' O -1.1220(10) 1.3936(7) -0.6645(9) 0.150 Uiso 0.490(7) 1 d PD A 2
O32' O -1.1279(10) 1.2792(5) -0.6720(9) 0.150 Uiso 0.490(7) 1 d PD A 2
O33' O -1.0037(8) 1.3568(8) -0.6682(9) 0.150 Uiso 0.490(7) 1 d PD A 2
C1A C -0.8095(3) 1.4197(2) -0.2423(2) 0.0269(9) Uani 1 1 d . . .
C1B C -0.0670(3) 1.0421(2) 0.2414(2) 0.0271(9) Uani 1 1 d . . .
C2A C -0.8531(2) 1.4484(2) -0.2064(2) 0.0249(9) Uani 1 1 d . . .
H2A H -0.8297 1.4595 -0.1587 0.030 Uiso 1 1 calc R . .
C2B C -0.1467(2) 1.0520(2) 0.2060(2) 0.0242(8) Uani 1 1 d . . .
H2B H -0.1706 1.0396 0.1583 0.029 Uiso 1 1 calc R . .
C3A C -0.9320(3) 1.4604(2) -0.2423(2) 0.0266(9) Uani 1 1 d . . .
C3B C -0.1915(3) 1.0802(2) 0.2409(2) 0.0265(9) Uani 1 1 d . . .
C4A C -0.9648(3) 1.4442(2) -0.3103(2) 0.0354(10) Uani 1 1 d . . .
H4A H -1.0179 1.4524 -0.3335 0.043 Uiso 1 1 calc R . .
C4B C -0.1545(3) 1.0992(2) 0.3100(2) 0.0360(11) Uani 1 1 d . . .
H4B H -0.1835 1.1198 0.3336 0.043 Uiso 1 1 calc R . .
C5A C -0.9236(3) 1.4159(3) -0.3475(2) 0.0398(11) Uani 1 1 d . . .
C5B C -0.0759(3) 1.0890(2) 0.3466(2) 0.0355(10) Uani 1 1 d . . .
C6A C -0.8449(3) 1.4045(2) -0.3119(2) 0.0354(11) Uani 1 1 d . . .
H6A H -0.8151 1.3858 -0.3361 0.043 Uiso 1 1 calc R . .
C6B C -0.0335(3) 1.0598(2) 0.3108(2) 0.0356(10) Uani 1 1 d . . .
H6B H 0.0196 1.0518 0.3348 0.043 Uiso 1 1 calc R . .
C11 C 0.0508(4) 0.7112(3) -0.1166(3) 0.0682(19) Uani 1 1 d . . .
H11 H 0.0179 0.6692 -0.1161 0.082 Uiso 1 1 calc R . .
C11A C -0.7249(3) 1.4100(2) -0.2046(2) 0.0281(9) Uani 1 1 d . . .
C11B C -0.0187(3) 1.0135(2) 0.2041(2) 0.0278(9) Uani 1 1 d . . .
C12 C 0.0868(5) 0.7120(3) -0.1628(4) 0.0724(19) Uani 1 1 d . . .
H12 H 0.0799 0.6721 -0.1933 0.087 Uiso 1 1 calc R . .
C12A C -0.6996(3) 1.3573(2) -0.2332(2) 0.0354(10) Uani 1 1 d . . .
H12A H -0.7383 1.3272 -0.2749 0.042 Uiso 1 1 calc R . .
C12B C -0.0198(3) 1.0292(2) 0.1444(2) 0.0312(10) Uani 1 1 d . . .
H12B H -0.0533 1.0572 0.1269 0.037 Uiso 1 1 calc R . .
C13 C 0.1345(5) 0.7735(3) -0.1643(3) 0.070(2) Uani 1 1 d . . .
H13 H 0.1550 0.7777 -0.1991 0.084 Uiso 1 1 calc R . .
C13A C -0.6203(3) 1.3497(3) -0.2013(3) 0.0421(12) Uani 1 1 d . . .
H13A H -0.6032 1.3153 -0.2219 0.050 Uiso 1 1 calc R . .
C13B C 0.0268(3) 1.0051(2) 0.1096(2) 0.0360(10) Uani 1 1 d . . .
H13B H 0.0244 1.0152 0.0683 0.043 Uiso 1 1 calc R . .
C14 C 0.1506(4) 0.8270(3) -0.1144(3) 0.0530(14) Uani 1 1 d . . .
H14 H 0.1880 0.8687 -0.1112 0.064 Uiso 1 1 calc R . .
C14A C -0.5634(3) 1.3920(2) -0.1386(3) 0.0372(11) Uani 1 1 d . . .
C14B C 0.0777(3) 0.9652(2) 0.1381(3) 0.0354(11) Uani 1 1 d . . .
C15 C 0.1134(4) 0.8213(3) -0.0690(3) 0.0487(13) Uani 1 1 d . . .
H15 H 0.1276 0.8594 -0.0335 0.058 Uiso 1 1 calc R . .
C15A C -0.5885(3) 1.4416(3) -0.1087(3) 0.0414(12) Uani 1 1 d . . .
H15A H -0.5515 1.4695 -0.0654 0.050 Uiso 1 1 calc R . .
C15B C 0.0788(3) 0.9489(2) 0.1968(3) 0.0385(11) Uani 1 1 d . . .
H15B H 0.1131 0.9217 0.2150 0.046 Uiso 1 1 calc R . .
C16A C -0.6700(3) 1.4506(2) -0.1430(2) 0.0341(10) Uani 1 1 d . . .
H16A H -0.6868 1.4855 -0.1229 0.041 Uiso 1 1 calc R . .
C16B C 0.0298(3) 0.9721(2) 0.2296(2) 0.0347(10) Uani 1 1 d . . .
H16B H 0.0294 0.9597 0.2694 0.042 Uiso 1 1 calc R . .
C21 C -0.1269(4) 0.7795(3) -0.1083(3) 0.0606(15) Uani 1 1 d . . .
H21 H -0.1128 0.7480 -0.1355 0.073 Uiso 1 1 calc R . .
C21A C -0.9788(2) 1.4890(2) -0.2040(2) 0.0244(8) Uani 1 1 d . . .
C21B C -0.0398(5) 1.1084(4) 0.4198(4) 0.080 Uiso 1 1 d . . .
C22 C -0.1900(4) 0.8083(3) -0.1391(4) 0.0742(19) Uani 1 1 d . . .
H22 H -0.2202 0.7962 -0.1865 0.089 Uiso 1 1 calc R . .
C22A C -0.9721(3) 1.4784(2) -0.1414(2) 0.0319(10) Uani 1 1 d . . .
H22A H -0.9349 1.4537 -0.1214 0.038 Uiso 1 1 calc R . .
C22B C 0.0064(5) 1.0718(4) 0.4583(4) 0.080 Uiso 1 1 d . . .
H22B H 0.0144 1.0331 0.4360 0.096 Uiso 1 1 calc R . .
C23 C -0.2082(4) 0.8569(3) -0.0966(4) 0.073(2) Uani 1 1 d . . .
H23 H -0.2531 0.8763 -0.1148 0.087 Uiso 1 1 calc R . .
C23A C -1.0194(3) 1.5036(2) -0.1074(2) 0.0358(10) Uani 1 1 d . . .
H23A H -1.0139 1.4966 -0.0645 0.043 Uiso 1 1 calc R . .
C23B C 0.0406(5) 1.0906(4) 0.5274(4) 0.080 Uiso 1 1 d . . .
H23B H 0.0722 1.0648 0.5518 0.096 Uiso 1 1 calc R . .
C24 C -0.1615(4) 0.8738(3) -0.0326(4) 0.068(2) Uani 1 1 d . . .
H24 H -0.1695 0.9088 -0.0047 0.082 Uiso 1 1 calc R . .
C24A C -1.0742(3) 1.5388(2) -0.1372(3) 0.0344(11) Uani 1 1 d . . .
C24B C 0.0299(5) 1.1465(4) 0.5623(4) 0.080 Uiso 1 1 d . . .
C25 C -0.1004(3) 0.8426(3) -0.0034(3) 0.0511(14) Uani 1 1 d . . .
H25 H -0.0693 0.8555 0.0439 0.061 Uiso 1 1 calc R . .
C25A C -1.0805(3) 1.5506(2) -0.1983(3) 0.0400(11) Uani 1 1 d . . .
H25A H -1.1187 1.5747 -0.2181 0.048 Uiso 1 1 calc R . .
C25B C -0.0207(5) 1.1797(4) 0.5244(4) 0.080 Uiso 1 1 d . . .
H25B H -0.0347 1.2150 0.5469 0.096 Uiso 1 1 calc R . .
C26A C -1.0317(3) 1.5278(2) -0.2319(2) 0.0358(10) Uani 1 1 d . . .
H26A H -1.0342 1.5384 -0.2730 0.043 Uiso 1 1 calc R . .
C26B C -0.0519(5) 1.1639(4) 0.4551(4) 0.080 Uiso 1 1 d . . .
H26B H -0.0818 1.1908 0.4313 0.096 Uiso 1 1 calc R . .
C31 C -0.1122(4) 0.6948(3) 0.0596(3) 0.0520(14) Uani 1 1 d . . .
H31 H -0.1477 0.6732 0.0138 0.062 Uiso 1 1 calc R . .
C31B C -0.2769(3) 1.0883(2) 0.2023(2) 0.0269(9) Uani 1 1 d . . .
C32 C -0.1441(4) 0.6792(3) 0.1079(3) 0.0552(14) Uani 1 1 d . . .
H32 H -0.1989 0.6477 0.0961 0.066 Uiso 1 1 calc R . .
C32B C -0.3352(3) 1.0432(2) 0.1434(2) 0.0298(9) Uani 1 1 d . . .
H32B H -0.3192 1.0068 0.1252 0.036 Uiso 1 1 calc R . .
C33 C -0.0930(2) 0.71122(19) 0.1720(2) 0.078(2) Uani 1 1 d . . .
H33 H -0.1141 0.7056 0.2064 0.093 Uiso 1 1 calc R . .
C33B C -0.4173(2) 1.04982(19) 0.1095(2) 0.0351(10) Uani 1 1 d R . .
H33B H -0.4568 1.0182 0.0689 0.042 Uiso 1 1 d R . .
C34 C -0.0074(5) 0.7537(4) 0.1893(3) 0.082(2) Uani 1 1 d . . .
H34 H 0.0312 0.7726 0.2349 0.098 Uiso 1 1 calc R . .
C34B C -0.4391(3) 1.1035(2) 0.1365(2) 0.0307(10) Uani 1 1 d . . .
C35 C 0.0162(5) 0.7658(3) 0.1392(3) 0.0714(18) Uani 1 1 d . . .
H35 H 0.0718 0.7956 0.1497 0.086 Uiso 1 1 calc R . .
C35B C -0.3815(3) 1.1504(2) 0.1949(2) 0.0358(11) Uani 1 1 d . . .
H35B H -0.3979 1.1871 0.2120 0.043 Uiso 1 1 calc R . .
C36B C -0.3003(3) 1.1444(2) 0.2285(2) 0.0324(10) Uani 1 1 d . . .
H36B H -0.2605 1.1769 0.2683 0.039 Uiso 1 1 calc R . .
C31A C -0.9604(3) 1.3993(3) -0.4220(2) 0.0653(16) Uiso 1 1 d G . .
C32A C -1.0049(4) 1.4394(2) -0.4551(3) 0.104(3) Uiso 1 1 d G . .
H32A H -1.0107 1.4775 -0.4300 0.125 Uiso 1 1 calc R . .
C33A C -1.0408(4) 1.4235(3) -0.5249(3) 0.108(3) Uiso 1 1 d G . .
H33A H -1.0712 1.4509 -0.5474 0.130 Uiso 1 1 calc R . .
C34A C -1.0323(4) 1.3677(3) -0.5616(2) 0.085(2) Uiso 1 1 d G A .
C35A C -0.9878(4) 1.3276(2) -0.5285(3) 0.104(3) Uiso 1 1 d G . .
H35A H -0.9820 1.2895 -0.5536 0.125 Uiso 1 1 calc R . .
C36A C -0.9519(3) 1.3435(2) -0.4588(3) 0.106(3) Uiso 1 1 d G . .
H36A H -0.9215 1.3161 -0.4362 0.127 Uiso 1 1 calc R . .
C41 C 0.0925(4) 0.6519(3) 0.0398(4) 0.0613(17) Uani 1 1 d . . .
H41 H 0.0339 0.6247 0.0220 0.074 Uiso 1 1 calc R . .
C42 C 0.1567(4) 0.6220(3) 0.0608(4) 0.074(2) Uani 1 1 d . . .
H42 H 0.1414 0.5753 0.0567 0.089 Uiso 1 1 calc R . .
C43 C 0.2390(5) 0.6566(3) 0.0864(4) 0.0718(19) Uani 1 1 d . . .
H43 H 0.2832 0.6364 0.1040 0.086 Uiso 1 1 calc R . .
C44 C 0.2598(4) 0.7239(3) 0.0872(4) 0.075(2) Uani 1 1 d . . .
H44 H 0.3185 0.7497 0.1013 0.090 Uiso 1 1 calc R . .
C45 C 0.1930(4) 0.7521(3) 0.0671(4) 0.0617(16) Uani 1 1 d . . .
H45 H 0.2067 0.7985 0.0700 0.074 Uiso 1 1 calc R . .
C51 C -0.4045(4) 1.1545(3) -0.0055(3) 0.0522(14) Uani 1 1 d . . .
H51 H -0.3884 1.1658 0.0418 0.063 Uiso 1 1 calc R . .
C52 C -0.3719(4) 1.1094(3) -0.0321(4) 0.072(2) Uani 1 1 d . . .
H52 H -0.3357 1.0888 -0.0039 0.086 Uiso 1 1 calc R . .
C53 C -0.3915(5) 1.0940(3) -0.0990(4) 0.073(2) Uani 1 1 d . . .
H53 H -0.3650 1.0658 -0.1179 0.087 Uiso 1 1 calc R . .
C54 C -0.4516(5) 1.1205(3) -0.1399(4) 0.0735(18) Uani 1 1 d . . .
H54 H -0.4704 1.1080 -0.1874 0.088 Uiso 1 1 calc R . .
C55 C -0.4827(4) 1.1649(3) -0.1095(3) 0.0579(15) Uani 1 1 d . . .
H55 H -0.5233 1.1832 -0.1367 0.069 Uiso 1 1 calc R . .
C61 C -0.6823(3) 1.1432(3) -0.0705(3) 0.0499(13) Uani 1 1 d . . .
H61 H -0.6595 1.1211 -0.0371 0.060 Uiso 1 1 calc R . .
C62 C -0.7677(4) 1.1159(3) -0.1150(3) 0.0540(14) Uani 1 1 d . . .
H62 H -0.8028 1.0768 -0.1108 0.065 Uiso 1 1 calc R . .
C63 C -0.8011(4) 1.1446(3) -0.1641(3) 0.0642(18) Uani 1 1 d . . .
H63 H -0.8575 1.1236 -0.1980 0.077 Uiso 1 1 calc R . .
C64 C -0.7523(4) 1.2052(3) -0.1646(4) 0.074(2) Uani 1 1 d . . .
H64 H -0.7759 1.2287 -0.1963 0.089 Uiso 1 1 calc R . .
C65 C -0.6688(4) 1.2306(3) -0.1181(3) 0.0686(19) Uani 1 1 d . . .
H65 H -0.6357 1.2728 -0.1181 0.082 Uiso 1 1 calc R . .
C71 C -0.6261(4) 1.2815(3) 0.0656(3) 0.0607(16) Uani 1 1 d . . .
H71 H -0.6381 1.2360 0.0668 0.073 Uiso 1 1 calc R . .
C72 C -0.6721(4) 1.3204(3) 0.0877(4) 0.080(2) Uani 1 1 d . . .
H72 H -0.7153 1.3021 0.1033 0.096 Uiso 1 1 calc R . .
C73 C -0.6518(5) 1.3871(3) 0.0857(4) 0.0700(19) Uani 1 1 d . . .
H73 H -0.6783 1.4162 0.1033 0.084 Uiso 1 1 calc R . .
C74 C -0.5955(4) 1.4095(3) 0.0594(4) 0.075(2) Uani 1 1 d . . .
H74 H -0.5852 1.4536 0.0541 0.091 Uiso 1 1 calc R . .
C75 C -0.5518(4) 1.3684(3) 0.0397(4) 0.0608(17) Uani 1 1 d . . .
H75 H -0.5097 1.3868 0.0231 0.073 Uiso 1 1 calc R . .
C81 C -0.3805(4) 1.3028(3) 0.1370(3) 0.0662(16) Uani 1 1 d . . .
H81 H -0.4265 1.2794 0.1473 0.079 Uiso 1 1 calc R . .
C82 C -0.3030(5) 1.3407(3) 0.1878(3) 0.083(2) Uani 1 1 d . . .
H82 H -0.2960 1.3456 0.2334 0.100 Uiso 1 1 calc R . .
C83 C -0.2319(5) 1.3731(3) 0.1707(4) 0.090(3) Uani 1 1 d . . .
H83 H -0.1751 1.3929 0.2043 0.108 Uiso 1 1 calc R . .
C84 C -0.2482(3) 1.3745(3) 0.1072(3) 0.0558(15) Uani 1 1 d . . .
H84 H -0.2068 1.4014 0.0950 0.067 Uiso 1 1 calc R . .
C85 C -0.3287(3) 1.3347(3) 0.0592(3) 0.0512(14) Uani 1 1 d . . .
H85 H -0.3389 1.3334 0.0134 0.061 Uiso 1 1 calc R . .
N1 N 0.0575(3) 0.76468(17) -0.07151(19) 0.0343(9) Uani 1 1 d . . .
N2 N -0.0847(3) 0.79492(19) -0.0409(2) 0.0378(9) Uani 1 1 d . . .
N3 N -0.0368(3) 0.73705(18) 0.0728(2) 0.0372(9) Uani 1 1 d . . .
N4 N 0.1065(3) 0.71460(18) 0.04258(19) 0.0348(9) Uani 1 1 d . . .
N5 N -0.4577(3) 1.18354(18) -0.0422(2) 0.0365(9) Uani 1 1 d . . .
N6 N -0.6300(3) 1.19950(18) -0.0721(2) 0.0367(9) Uani 1 1 d . . .
N7 N -0.5633(3) 1.30715(18) 0.04199(19) 0.0347(9) Uani 1 1 d . . .
N8 N -0.3908(3) 1.29921(18) 0.07181(19) 0.0353(9) Uani 1 1 d . . .
O1W O -1.2355(2) 1.50776(19) 0.02974(17) 0.0490(9) Uani 1 1 d . . .
O2W O 0.23371(19) 0.99212(16) -0.03202(15) 0.0344(7) Uani 1 1 d . . .
O3W O -0.5013(4) 1.2058(3) -0.3772(3) 0.0480(14) Uiso 0.60 1 d P . .
O4W O -0.6232(4) 1.3956(3) -0.6245(3) 0.0447(16) Uiso 0.50 1 d P . .
O5W O -0.6040(7) 1.0179(5) -0.5890(5) 0.066(3) Uiso 0.40 1 d P . .
O6W O -0.4805(10) 1.1920(7) -0.5859(8) 0.076(4) Uiso 0.30 1 d P . .
O7W O 0.3555(11) 1.0619(8) 0.2249(9) 0.047(4) Uiso 0.20 1 d P . .
O8W O -0.5171(12) 1.2190(9) -0.2618(10) 0.056(5) Uiso 0.20 1 d P . .
O9W O -0.7576(14) 1.3494(11) -0.7499(11) 0.069(6) Uiso 0.20 1 d P . .
O11 O -0.4802(2) 1.31814(16) -0.07703(19) 0.0454(9) Uani 1 1 d . . .
O12 O -0.4141(2) 1.43619(18) -0.0383(3) 0.0791(17) Uani 1 1 d . . .
O13 O -0.4229(4) 1.3751(4) -0.1452(3) 0.129(3) Uani 1 1 d . . .
O21 O -1.2224(3) 1.5500(3) -0.1423(3) 0.105(2) Uani 1 1 d . . .
O22 O -1.0966(2) 1.64359(15) -0.07549(19) 0.0434(8) Uani 1 1 d . . .
O23 O -1.1218(3) 1.54527(19) -0.0362(3) 0.0716(15) Uani 1 1 d . . .
O41 O 0.1010(2) 0.86197(14) 0.07427(18) 0.0390(8) Uani 1 1 d . . .
O42 O 0.1258(4) 0.9619(2) 0.0366(3) 0.0829(18) Uani 1 1 d . . .
O43 O 0.2260(3) 0.9536(3) 0.1419(3) 0.115(3) Uani 1 1 d . . .
O51 O -0.5274(2) 1.17470(16) 0.07326(17) 0.0383(8) Uani 1 1 d . . .
O52 O -0.5890(2) 1.05670(17) 0.0349(3) 0.0745(15) Uani 1 1 d . . .
O53 O -0.5829(3) 1.1181(4) 0.1412(3) 0.105(2) Uani 1 1 d . . .
O61 O 0.1651(5) 1.1767(4) 0.6605(5) 0.150 Uiso 1 1 d D . .
O62 O 0.0675(6) 1.2337(3) 0.6710(5) 0.150 Uiso 1 1 d D . .
O63 O 0.0487(6) 1.1151(4) 0.6721(5) 0.150 Uiso 1 1 d D . .
S1 S -0.46173(8) 1.37927(8) -0.09758(8) 0.0516(4) Uani 1 1 d . . .
S2 S -1.13464(8) 1.57145(6) -0.09547(8) 0.0464(4) Uani 1 1 d . . .
S3 S -1.0778(3) 1.34446(17) -0.65063(10) 0.1428(14) Uani 1 1 d D . .
S4 S 0.13821(8) 0.93370(6) 0.09523(8) 0.0444(4) Uani 1 1 d . . .
S5 S -0.54343(7) 1.11353(6) 0.09389(7) 0.0399(3) Uani 1 1 d . . .
S6 S 0.0737(3) 1.17105(18) 0.65043(10) 0.1544(15) Uani 1 1 d D . .
Cu1 Cu 0.00978(4) 0.75427(2) 0.00116(2) 0.0318(2) Uani 1 1 d . . .
Cu2 Cu -0.50942(3) 1.24615(2) -0.00005(2) 0.0318(2) 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 119.1(4) . . ?
C6A C1A C11A 121.8(4) . . ?
C2A C1A C11A 119.0(4) . . ?
C6B C1B C2B 119.2(4) . . ?
C6B C1B C11B 120.7(4) . . ?
C2B C1B C11B 120.1(4) . . ?
C1A C2A C3A 119.2(4) . . ?
C1A C2A H2A 120.4 . . ?
C3A C2A H2A 120.4 . . ?
C1B C2B C3B 120.3(4) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C4A C3A C2A 119.9(4) . . ?
C4A C3A C21A 121.3(4) . . ?
C2A C3A C21A 118.8(4) . . ?
C4B C3B C2B 118.8(4) . . ?
C4B C3B C31B 122.0(4) . . ?
C2B C3B C31B 119.2(4) . . ?
C3A C4A C5A 122.6(4) . . ?
C3A C4A H4A 118.7 . . ?
C5A C4A H4A 118.7 . . ?
C3B C4B C5B 122.2(4) . . ?
C3B C4B H4B 118.9 . . ?
C5B C4B H4B 118.9 . . ?
C4A C5A C6A 117.5(4) . . ?
C4A C5A C31A 121.5(4) . . ?
C6A C5A C31A 120.9(4) . . ?
C4B C5B C6B 118.0(4) . . ?
C4B C5B C21B 120.6(5) . . ?
C6B C5B C21B 121.5(5) . . ?
C1A C6A C5A 121.7(4) . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
C1B C6B C5B 121.6(4) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
N1 C11 C12 125.5(5) . . ?
N1 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C16A C11A C12A 118.7(4) . . ?
C16A C11A C1A 122.0(4) . . ?
C12A C11A C1A 119.3(4) . . ?
C16B C11B C12B 119.1(4) . . ?
C16B C11B C1B 120.2(4) . . ?
C12B C11B C1B 120.6(4) . . ?
C11 C12 C13 117.6(6) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C13A C12A C11A 120.3(5) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C11B C12B C13B 122.1(4) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C14 C13 C12 117.8(5) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C12A C13A C14A 120.9(5) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C12B C13B C14B 117.3(4) . . ?
C12B C13B H13B 121.3 . . ?
C14B C13B H13B 121.3 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15A C14A C13A 119.5(4) . . ?
C15A C14A S1 120.9(4) . . ?
C13A C14A S1 119.6(4) . . ?
C15B C14B C13B 121.1(4) . . ?
C15B C14B S4 120.2(4) . . ?
C13B C14B S4 118.7(4) . . ?
N1 C15 C14 123.4(5) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C14A C15A C16A 119.4(5) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C14B C15B C16B 120.4(4) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C11A C16A C15A 121.1(4) . . ?
C11A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C11B C16B C15B 119.9(4) . . ?
C11B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N2 C21 C22 122.1(6) . . ?
N2 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C22A C21A C26A 118.9(4) . . ?
C22A C21A C3A 122.0(4) . . ?
C26A C21A C3A 119.1(4) . . ?
C26B C21B C22B 116.8(7) . . ?
C26B C21B C5B 121.2(7) . . ?
C22B C21B C5B 122.0(7) . . ?
C21 C22 C23 117.5(6) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C21A C22A C23A 121.0(4) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C23B C22B C21B 121.8(7) . . ?
C23B C22B H22B 119.1 . . ?
C21B C22B H22B 119.1 . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C24A C23A C22A 119.1(4) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C22B C23B C24B 121.3(7) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C23 C24 C25 122.4(6) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C25A C24A C23A 120.6(4) . . ?
C25A C24A S2 119.2(4) . . ?
C23A C24A S2 120.1(4) . . ?
C25B C24B C23B 116.8(7) . . ?
C25B C24B S6 121.4(6) . . ?
C23B C24B S6 121.7(6) . . ?
N2 C25 C24 120.9(6) . . ?
N2 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24A C25A C26A 121.2(4) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C26B C25B C24B 122.6(8) . . ?
C26B C25B H25B 118.7 . . ?
C24B C25B H25B 118.7 . . ?
C25A C26A C21A 119.1(4) . . ?
C25A C26A H26A 120.5 . . ?
C21A C26A H26A 120.5 . . ?
C25B C26B C21B 120.4(7) . . ?
C25B C26B H26B 119.8 . . ?
C21B C26B H26B 119.8 . . ?
N3 C31 C32 124.6(6) . . ?
N3 C31 H31 117.7 . . ?
C32 C31 H31 117.7 . . ?
C32B C31B C36B 119.0(4) . . ?
C32B C31B C3B 122.4(4) . . ?
C36B C31B C3B 118.5(4) . . ?
C33 C32 C31 116.3(5) . . ?
C33 C32 H32 121.9 . . ?
C31 C32 H32 121.9 . . ?
C31B C32B C33B 121.6(4) . . ?
C31B C32B H32B 119.2 . . ?
C33B C32B H32B 119.2 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C34B C33B C32B 118.3(4) . . ?
C34B C33B H33B 121.1 . . ?
C32B C33B H33B 120.6 . . ?
C35 C34 C33 117.5(6) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C33B C34B C35B 121.6(4) . . ?
C33B C34B S5 119.3(4) . . ?
C35B C34B S5 119.1(3) . . ?
C34 C35 N3 122.7(6) . . ?
C34 C35 H35 118.7 . . ?
N3 C35 H35 118.7 . . ?
C36B C35B C34B 120.5(4) . . ?
C36B C35B H35B 119.8 . . ?
C34B C35B H35B 119.8 . . ?
C35B C36B C31B 118.9(4) . . ?
C35B C36B H36B 120.5 . . ?
C31B C36B H36B 120.5 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C5A 119.7(4) . . ?
C36A C31A C5A 120.3(4) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A S3 122.0(3) . . ?
C35A C34A S3 118.0(3) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
N4 C41 C42 124.2(5) . . ?
N4 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 118.1(5) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 118.4(6) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 N4 121.9(5) . . ?
C44 C45 H45 119.1 . . ?
N4 C45 H45 119.1 . . ?
N5 C51 C52 123.3(6) . . ?
N5 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 118.6(6) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 118.1(7) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
N5 C55 C54 122.4(6) . . ?
N5 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
N6 C61 C62 123.2(5) . . ?
N6 C61 H61 118.4 . . ?
C62 C61 H61 118.4 . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 118.8(5) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
N6 C65 C64 124.3(5) . . ?
N6 C65 H65 117.9 . . ?
C64 C65 H65 117.9 . . ?
N7 C71 C72 122.1(5) . . ?
N7 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C73 C72 C71 117.2(5) . . ?
C73 C72 H72 121.4 . . ?
C71 C72 H72 121.4 . . ?
C74 C73 C72 119.6(5) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 119.7(5) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
N7 C75 C74 125.2(5) . . ?
N7 C75 H75 117.4 . . ?
C74 C75 H75 117.4 . . ?
N8 C81 C82 119.4(6) . . ?
N8 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C81 C82 C83 119.2(6) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 H82 120.4 . . ?
C84 C83 C82 118.6(6) . . ?
C84 C83 H83 120.7 . . ?
C82 C83 H83 120.7 . . ?
C83 C84 C85 117.3(5) . . ?
C83 C84 H84 121.4 . . ?
C85 C84 H84 121.4 . . ?
N8 C85 C84 125.4(5) . . ?
N8 C85 H85 117.3 . . ?
C84 C85 H85 117.3 . . ?
C11 N1 C15 114.5(4) . . ?
C11 N1 Cu1 120.7(3) . . ?
C15 N1 Cu1 123.1(3) . . ?
C25 N2 C21 118.5(5) . . ?
C25 N2 Cu1 120.6(4) . . ?
C21 N2 Cu1 120.5(4) . . ?
C31 N3 C35 117.5(5) . . ?
C31 N3 Cu1 123.2(4) . . ?
C35 N3 Cu1 118.9(4) . . ?
C41 N4 C45 115.9(4) . . ?
C41 N4 Cu1 122.4(4) . . ?
C45 N4 Cu1 121.0(3) . . ?
C51 N5 C55 117.6(5) . . ?
C51 N5 Cu2 121.3(4) . . ?
C55 N5 Cu2 120.8(3) . . ?
C61 N6 C65 115.0(4) . . ?
C61 N6 Cu2 123.3(3) . . ?
C65 N6 Cu2 120.5(3) . . ?
C75 N7 C71 116.0(4) . . ?
C75 N7 Cu2 122.9(4) . . ?
C71 N7 Cu2 120.4(3) . . ?
C85 N8 C81 119.0(5) . . ?
C85 N8 Cu2 123.6(3) . . ?
C81 N8 Cu2 117.0(4) . . ?
S4 O41 Cu1 158.0(2) . . ?
S5 O51 Cu2 157.8(2) . . ?
O13 S1 O11 113.1(3) . . ?
O13 S1 O12 114.5(4) . . ?
O11 S1 O12 110.3(3) . . ?
O13 S1 C14A 106.2(3) . . ?
O11 S1 C14A 106.2(2) . . ?
O12 S1 C14A 105.9(2) . . ?
O21 S2 O23 113.4(4) . . ?
O21 S2 O22 113.5(3) . . ?
O23 S2 O22 110.2(3) . . ?
O21 S2 C24A 106.4(3) . . ?
O23 S2 C24A 106.5(2) . . ?
O22 S2 C24A 106.22(19) . . ?
O33 S3 O32' 136.6(11) . . ?
O33 S3 O31 114.8(9) . . ?
O32' S3 O31 66.6(9) . . ?
O33 S3 O31' 63.3(8) . . ?
O32' S3 O31' 117.0(9) . . ?
O31 S3 O31' 55.2(8) . . ?
O33 S3 O32 121.3(10) . . ?
O32' S3 O32 34.3(8) . . ?
O31 S3 O32 100.9(8) . . ?
O31' S3 O32 146.6(10) . . ?
O33 S3 O33' 47.0(8) . . ?
O32' S3 O33' 114.6(9) . . ?
O31 S3 O33' 156.8(10) . . ?
O31' S3 O33' 110.3(8) . . ?
O32 S3 O33' 83.1(9) . . ?
O33 S3 C34A 113.7(8) . . ?
O32' S3 C34A 108.7(8) . . ?
O31 S3 C34A 97.3(8) . . ?
O31' S3 C34A 100.9(7) . . ?
O32 S3 C34A 105.5(8) . . ?
O33' S3 C34A 103.7(8) . . ?
O43 S4 O41 112.2(3) . . ?
O43 S4 O42 113.5(4) . . ?
O41 S4 O42 110.7(3) . . ?
O43 S4 C14B 106.8(3) . . ?
O41 S4 C14B 106.43(19) . . ?
O42 S4 C14B 106.7(2) . . ?
O53 S5 O51 111.4(3) . . ?
O53 S5 O52 115.4(4) . . ?
O51 S5 O52 110.2(2) . . ?
O53 S5 C34B 106.6(2) . . ?
O51 S5 C34B 106.30(19) . . ?
O52 S5 C34B 106.4(2) . . ?
O62 S6 O63 127.6(6) . . ?
O62 S6 O61 108.5(6) . . ?
O63 S6 O61 103.4(5) . . ?
O62 S6 C24B 109.1(5) . . ?
O63 S6 C24B 106.7(5) . . ?
O61 S6 C24B 97.3(5) . . ?
N2 Cu1 N4 178.73(15) . . ?
N2 Cu1 N3 91.43(16) . . ?
N4 Cu1 N3 89.71(15) . . ?
N2 Cu1 N1 91.59(16) . . ?
N4 Cu1 N1 87.30(15) . . ?
N3 Cu1 N1 175.79(13) . . ?
N2 Cu1 O41 90.28(14) . . ?
N4 Cu1 O41 89.18(14) . . ?
N3 Cu1 O41 89.11(13) . . ?
N1 Cu1 O41 93.81(13) . . ?
N5 Cu2 N7 178.78(15) . . ?
N5 Cu2 N6 91.57(16) . . ?
N7 Cu2 N6 87.60(16) . . ?
N5 Cu2 N8 91.71(16) . . ?
N7 Cu2 N8 89.16(16) . . ?
N6 Cu2 N8 175.83(13) . . ?
N5 Cu2 O51 89.81(14) . . ?
N7 Cu2 O51 89.35(13) . . ?
N6 Cu2 O51 93.59(13) . . ?
N8 Cu2 O51 89.00(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O31 S3 1.427(8) . ?
O32 S3 1.440(8) . ?
O33 S3 1.367(8) . ?
O31' S3 1.432(8) . ?
O32' S3 1.372(8) . ?
O33' S3 1.429(8) . ?
C1A C6A 1.386(6) . ?
C1A C2A 1.411(5) . ?
C1A C11A 1.483(5) . ?
C1B C6B 1.383(6) . ?
C1B C2B 1.402(5) . ?
C1B C11B 1.496(5) . ?
C2A C3A 1.414(5) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.408(5) . ?
C2B H2B 0.9500 . ?
C3A C4A 1.354(6) . ?
C3A C21A 1.491(5) . ?
C3B C4B 1.377(6) . ?
C3B C31B 1.484(5) . ?
C4A C5A 1.394(6) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.397(6) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.404(6) . ?
C5A C31A 1.484(6) . ?
C5B C6B 1.397(6) . ?
C5B C21B 1.459(9) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C11 N1 1.338(7) . ?
C11 C12 1.351(8) . ?
C11 H11 0.9500 . ?
C11A C16A 1.364(6) . ?
C11A C12A 1.419(6) . ?
C11B C16B 1.392(6) . ?
C11B C12B 1.392(6) . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C12A C13A 1.358(6) . ?
C12A H12A 0.9500 . ?
C12B C13B 1.395(6) . ?
C12B H12B 0.9500 . ?
C13 C14 1.352(8) . ?
C13 H13 0.9500 . ?
C13A C14A 1.400(8) . ?
C13A H13A 0.9500 . ?
C13B C14B 1.411(7) . ?
C13B H13B 0.9500 . ?
C14 C15 1.357(7) . ?
C14 H14 0.9500 . ?
C14A C15A 1.378(7) . ?
C14A S1 1.770(4) . ?
C14B C15B 1.376(7) . ?
C14B S4 1.779(4) . ?
C15 N1 1.344(6) . ?
C15 H15 0.9500 . ?
C15A C16A 1.414(6) . ?
C15A H15A 0.9500 . ?
C15B C16B 1.393(6) . ?
C15B H15B 0.9500 . ?
C16A H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C21 N2 1.353(7) . ?
C21 C22 1.386(8) . ?
C21 H21 0.9500 . ?
C21A C22A 1.392(6) . ?
C21A C26A 1.411(6) . ?
C21B C26B 1.398(10) . ?
C21B C22B 1.401(10) . ?
C22 C23 1.437(10) . ?
C22 H22 0.9500 . ?
C22A C23A 1.403(6) . ?
C22A H22A 0.9500 . ?
C22B C23B 1.377(10) . ?
C22B H22B 0.9500 . ?
C23 C24 1.298(10) . ?
C23 H23 0.9500 . ?
C23A C24A 1.384(7) . ?
C23A H23A 0.9500 . ?
C23B C24B 1.390(10) . ?
C23B H23B 0.9500 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C24A C25A 1.371(7) . ?
C24A S2 1.772(4) . ?
C24B C25B 1.380(10) . ?
C24B S6 1.757(8) . ?
C25 N2 1.334(7) . ?
C25 H25 0.9500 . ?
C25A C26A 1.397(6) . ?
C25A H25A 0.9500 . ?
C25B C26B 1.381(10) . ?
C25B H25B 0.9500 . ?
C26A H26A 0.9500 . ?
C26B H26B 0.9500 . ?
C31 N3 1.309(7) . ?
C31 C32 1.396(8) . ?
C31 H31 0.9500 . ?
C31B C32B 1.377(6) . ?
C31B C36B 1.436(6) . ?
C32 C33 1.342(7) . ?
C32 H32 0.9500 . ?
C32B C33B 1.400(5) . ?
C32B H32B 0.9500 . ?
C33 C34 1.430(8) . ?
C33 H33 0.9500 . ?
C33B C34B 1.383(6) . ?
C33B H33B 0.9500 . ?
C34 C35 1.332(9) . ?
C34 H34 0.9500 . ?
C34B C35B 1.384(7) . ?
C34B S5 1.790(4) . ?
C35 N3 1.375(7) . ?
C35 H35 0.9500 . ?
C35B C36B 1.380(6) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A S3 1.773(4) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41 N4 1.290(6) . ?
C41 C42 1.373(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.312(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(8) . ?
C44 H44 0.9500 . ?
C45 N4 1.388(7) . ?
C45 H45 0.9500 . ?
C51 N5 1.327(6) . ?
C51 C52 1.360(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.352(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(8) . ?
C54 H54 0.9500 . ?
C55 N5 1.349(7) . ?
C55 H55 0.9500 . ?
C61 N6 1.341(6) . ?
C61 C62 1.381(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.341(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(8) . ?
C64 H64 0.9500 . ?
C65 N6 1.357(6) . ?
C65 H65 0.9500 . ?
C71 N7 1.388(7) . ?
C71 C72 1.398(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.396(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.323(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(8) . ?
C74 H74 0.9500 . ?
C75 N7 1.286(6) . ?
C75 H75 0.9500 . ?
C81 N8 1.364(7) . ?
C81 C82 1.376(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.455(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.326(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.395(8) . ?
C84 H84 0.9500 . ?
C85 N8 1.300(6) . ?
C85 H85 0.9500 . ?
N1 Cu1 2.039(4) . ?
N2 Cu1 2.016(4) . ?
N3 Cu1 2.031(4) . ?
N4 Cu1 2.028(4) . ?
N5 Cu2 2.023(4) . ?
N6 Cu2 2.034(4) . ?
N7 Cu2 2.025(4) . ?
N8 Cu2 2.035(4) . ?
O11 S1 1.447(3) . ?
O12 S1 1.472(5) . ?
O13 S1 1.414(5) . ?
O21 S2 1.422(5) . ?
O22 S2 1.458(3) . ?
O23 S2 1.458(5) . ?
O41 S4 1.449(3) . ?
O41 Cu1 2.414(3) . ?
O42 S4 1.470(5) . ?
O43 S4 1.423(5) . ?
O51 S5 1.444(3) . ?
O51 Cu2 2.423(3) . ?
O52 S5 1.465(5) . ?
O53 S5 1.418(4) . ?
O61 S6 1.480(6) . ?
O62 S6 1.377(6) . ?
O63 S6 1.383(6) . ?
