#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/93/4079397.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_4079397
loop_
_publ_author_name
'Chen, Chaohuang'
'Weng, Zhiqiang'
'Hartwig, John F.'
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Synthesis of Copper(I) Thiolate Complexes in the Thioetherification of
 Aryl Halides.
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              8031
_journal_page_last               8037
_journal_paper_doi               10.1021/om300711c
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C42 H42 Cu4 S6, 2(C42 H36 K N6), C4 H8 O'
_chemical_formula_sum            'C130 H122 Cu4 K2 N12 O S6'
_chemical_formula_weight         2393.12
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2007-10-10   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.072(3)
_cell_length_b                   19.072(3)
_cell_length_c                   54.419(16)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      2.58
_cell_volume                     17142(6)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4 (Bruker, 2005 & 2007) 
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  g05was
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            58004
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  364
_diffrn_standards_number         265
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             7464
_exptl_crystal_id                g05was
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 0 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4698
_reflns_number_total             6987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300711c_si_002.cif
_cod_data_source_block           g05was
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        17143(6)
_cod_original_sg_symbol_Hall     '-R 3 '
_cod_original_sg_symbol_H-M      'R -3   '
_cod_database_code               4079397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.28363(17) 0.83464(17) 0.27112(5) 0.0323(7) Uani 1 1 d . . .
C2 C 0.35185(18) 0.87725(18) 0.25434(5) 0.0359(7) Uani 1 1 d . . .
C3 C 0.20782(17) 0.72529(17) 0.29669(5) 0.0325(7) Uani 1 1 d . . .
C4 C 0.15747(17) 0.75629(18) 0.30313(5) 0.0374(7) Uani 1 1 d . . .
H4 H 0.1146 0.7282 0.3145 0.045 Uiso 1 1 calc R . .
C5 C 0.17045(18) 0.82723(19) 0.29286(6) 0.0412(8) Uani 1 1 d D . .
H5 H 0.1355 0.8478 0.2967 0.049 Uiso 1 1 calc R . .
C6 C 0.23576(17) 0.86955(17) 0.27660(5) 0.0355(7) Uani 1 1 d . . .
C7 C 0.25254(19) 0.94466(19) 0.26549(6) 0.0450(8) Uani 1 1 d . . .
H7 H 0.2182 0.9663 0.2688 0.054 Uiso 1 1 calc R . .
C8 C 0.3161(2) 0.98432(19) 0.25052(6) 0.0490(8) Uani 1 1 d . . .
H8 H 0.3271 1.0346 0.2437 0.059 Uiso 1 1 calc R . .
C9 C 0.36788(19) 0.95238(18) 0.24459(6) 0.0437(8) Uani 1 1 d . . .
C10 C 0.4342(2) 0.9920(2) 0.22874(6) 0.0544(9) Uani 1 1 d . . .
H10 H 0.4470 1.0427 0.2217 0.065 Uiso 1 1 calc R . .
C11 C 0.4804(2) 0.9583(2) 0.22336(6) 0.0565(9) Uani 1 1 d . . .
H11 H 0.5258 0.9854 0.2128 0.068 Uiso 1 1 calc R . .
C12 C 0.4603(2) 0.8828(2) 0.23362(6) 0.0495(9) Uani 1 1 d . . .
C13 C 0.19379(19) 0.64695(17) 0.30762(6) 0.0417(8) Uani 1 1 d . . .
H13A H 0.1527 0.6296 0.3206 0.063 Uiso 0.69(3) 1 d PR A 1
H13B H 0.2445 0.6545 0.3146 0.063 Uiso 0.69(3) 1 d PR A 1
H13C H 0.1749 0.6052 0.2948 0.063 Uiso 0.69(3) 1 d PR A 1
H13D H 0.2287 0.6300 0.2994 0.063 Uiso 0.31(3) 1 d PR A 2
H13E H 0.1369 0.6050 0.3054 0.063 Uiso 0.31(3) 1 d PR A 2
H13F H 0.2066 0.6543 0.3252 0.063 Uiso 0.31(3) 1 d PR A 2
C14 C 0.5126(2) 0.8459(2) 0.22854(7) 0.0744(12) Uani 1 1 d . . .
H14A H 0.5370 0.8625 0.2122 0.112 Uiso 0.60(5) 1 d PR B 1
H14B H 0.4793 0.7868 0.2292 0.112 Uiso 0.60(5) 1 d PR B 1
H14C H 0.5554 0.8644 0.2409 0.112 Uiso 0.60(5) 1 d PR B 1
H14D H 0.5108 0.8133 0.2427 0.112 Uiso 0.40(5) 1 d PR B 2
H14E H 0.5685 0.8890 0.2257 0.112 Uiso 0.40(5) 1 d PR B 2
H14F H 0.4924 0.8114 0.2139 0.112 Uiso 0.40(5) 1 d PR B 2
C15 C 0.84596(17) 0.78002(16) 0.10491(5) 0.0319(6) Uani 1 1 d . . .
C16 C 0.80566(18) 0.80067(17) 0.08595(5) 0.0364(7) Uani 1 1 d . . .
C17 C 0.94954(17) 0.82142(17) 0.13324(5) 0.0366(7) Uani 1 1 d . . .
C18 C 0.91951(19) 0.74152(18) 0.14120(6) 0.0430(8) Uani 1 1 d . . .
H18A H 0.9458 0.7301 0.1541 0.052 Uiso 1 1 calc R . .
C19 C 0.85237(19) 0.68032(18) 0.13034(6) 0.0444(8) Uani 1 1 d . . .
H19 H 0.8323 0.6259 0.1354 0.053 Uiso 1 1 calc R . .
C20 C 0.81320(17) 0.69832(17) 0.11165(6) 0.0376(7) Uani 1 1 d . . .
C21 C 0.7429(2) 0.63644(19) 0.09941(6) 0.0510(9) Uani 1 1 d . . .
H21 H 0.7220 0.5813 0.1038 0.061 Uiso 1 1 calc R . .
C22 C 0.7065(2) 0.65550(19) 0.08194(7) 0.0536(9) Uani 1 1 d . . .
H22 H 0.6601 0.6136 0.0740 0.064 Uiso 1 1 calc R . .
C23 C 0.73582(19) 0.73780(19) 0.07489(6) 0.0478(8) Uani 1 1 d . . .
C24 C 0.6971(2) 0.7601(2) 0.05695(7) 0.0616(10) Uani 1 1 d . . .
H24 H 0.6498 0.7197 0.0489 0.074 Uiso 1 1 calc R . .
C25 C 0.7275(2) 0.8391(2) 0.05122(7) 0.0615(10) Uani 1 1 d . . .
H25 H 0.7012 0.8543 0.0393 0.074 Uiso 1 1 calc R . .
C26 C 0.7978(2) 0.8987(2) 0.06292(6) 0.0485(8) Uani 1 1 d . . .
C27 C 1.02418(19) 0.88934(19) 0.14488(6) 0.0503(9) Uani 1 1 d . . .
H27A H 1.0554 0.8675 0.1528 0.075 Uiso 0.82(3) 1 d PR C 1
H27B H 1.0084 0.9164 0.1572 0.075 Uiso 0.82(3) 1 d PR C 1
H27C H 1.0575 0.9285 0.1322 0.075 Uiso 0.82(3) 1 d PR C 1
H27D H 1.0255 0.9407 0.1420 0.075 Uiso 0.18(3) 1 d PR C 2
H27E H 1.0725 0.8919 0.1376 0.075 Uiso 0.18(3) 1 d PR C 2
H27F H 1.0233 0.8798 0.1626 0.075 Uiso 0.18(3) 1 d PR C 2
C28 C 0.8307(2) 0.9866(2) 0.05724(7) 0.0640(11) Uani 1 1 d . . .
H28A H 0.8196 0.9928 0.0400 0.096 Uiso 0.64(4) 1 d PR D 1
H28B H 0.8893 1.0164 0.0601 0.096 Uiso 0.64(4) 1 d PR D 1
H28C H 0.8047 1.0084 0.0679 0.096 Uiso 0.64(4) 1 d PR D 1
H28D H 0.8562 1.0190 0.0720 0.096 Uiso 0.36(4) 1 d PR D 2
H28E H 0.7865 0.9953 0.0519 0.096 Uiso 0.36(4) 1 d PR D 2
H28F H 0.8711 1.0033 0.0441 0.096 Uiso 0.36(4) 1 d PR D 2
N1 N 0.26916(13) 0.76267(13) 0.28108(4) 0.0315(5) Uani 1 1 d . . .
N2 N 0.39756(15) 0.84250(15) 0.24871(4) 0.0404(6) Uani 1 1 d . . .
N3 N 0.91432(13) 0.84069(13) 0.11549(4) 0.0324(6) Uani 1 1 d . . .
N4 N 0.83692(14) 0.88020(14) 0.07972(4) 0.0386(6) Uani 1 1 d . . .
C29 C 0.55245(17) 0.41745(17) 0.12690(5) 0.0341(7) Uani 0.9674(9) 1 d PDU E 1
H29A H 0.6032 0.4520 0.1360 0.041 Uiso 0.9674(9) 1 calc PR E 1
H29B H 0.5579 0.4417 0.1104 0.041 Uiso 0.9674(9) 1 calc PR E 1
C30 C 0.48258(10) 0.41764(11) 0.14036(3) 0.0336(7) Uani 0.9674(9) 1 d PGDU E 1
C31 C 0.45424(13) 0.46722(12) 0.13146(3) 0.0467(9) Uani 0.9674(9) 1 d PGDU E 1
H31 H 0.4790 0.5005 0.1175 0.056 Uiso 0.9674(9) 1 calc PR E 1
C32 C 0.38965(13) 0.46813(13) 0.14297(4) 0.0585(10) Uani 0.9674(9) 1 d PGDU E 1
H32 H 0.3703 0.5020 0.1369 0.070 Uiso 0.9674(9) 1 calc PR E 1
C33 C 0.35339(11) 0.41947(14) 0.16338(4) 0.0542(10) Uani 0.9674(9) 1 d PGDU E 1
H33 H 0.3092 0.4201 0.1713 0.065 Uiso 0.9674(9) 1 calc PR E 1
C34 C 0.38173(12) 0.36989(12) 0.17229(3) 0.0453(9) Uani 0.9674(9) 1 d PGDU E 1
H34 H 0.3570 0.3366 0.1862 0.054 Uiso 0.9674(9) 1 calc PR E 1
C35 C 0.44633(11) 0.36897(11) 0.16077(3) 0.0347(7) Uani 0.9674(9) 1 d PGDU E 1
H35 H 0.4657 0.3351 0.1669 0.042 Uiso 0.9674(9) 1 calc PR E 1
C36 C 0.65687(19) 0.44313(18) 0.03253(5) 0.0346(7) Uani 0.9674(9) 1 d PD E 1
H36A H 0.6865 0.4139 0.0291 0.042 Uiso 0.9674(9) 1 calc PR E 1
H36B H 0.6061 0.4170 0.0229 0.042 Uiso 0.9674(9) 1 calc PR E 1
C37 C 0.70766(12) 0.52992(10) 0.02457(4) 0.0331(7) Uani 0.9674(9) 1 d PGDU E 1
C38 C 0.67982(11) 0.56327(14) 0.00706(4) 0.0430(8) Uani 0.9674(9) 1 d PGDU E 1
H38 H 0.6285 0.5307 -0.0004 0.052 Uiso 0.9674(9) 1 calc PR E 1
C39 C 0.72705(18) 0.64426(15) 0.00054(4) 0.0707(12) Uani 0.9674(9) 1 d PGDU E 1
H39 H 0.7080 0.6671 -0.0114 0.085 Uiso 0.9674(9) 1 calc PR E 1
C40 C 0.80212(17) 0.69191(10) 0.01153(6) 0.0961(16) Uani 0.9674(9) 1 d PGDU E 1
H40 H 0.8344 0.7473 0.0071 0.115 Uiso 0.9674(9) 1 calc PR E 1
C41 C 0.82996(13) 0.65856(15) 0.02904(5) 0.111(2) Uani 0.9674(9) 1 d PGDU E 1
H41 H 0.8813 0.6911 0.0365 0.134 Uiso 0.9674(9) 1 calc PR E 1
C42 C 0.78273(13) 0.57757(16) 0.03556(4) 0.0734(13) Uani 0.9674(9) 1 d PGDU E 1
H42 H 0.8018 0.5548 0.0475 0.088 Uiso 0.9674(9) 1 calc PR E 1
S1 S 0.54010(4) 0.31571(4) 0.123266(14) 0.03178(18) Uani 0.9674(9) 1 d PDU E 1
S2 S 0.63231(4) 0.43542(4) 0.065587(13) 0.03121(18) Uani 0.9674(9) 1 d PDU . 1
Cu1 Cu 0.57471(2) 0.30914(2) 0.083487(6) 0.03219(12) Uani 0.9674(9) 1 d PDU . 1
Cu2 Cu 0.6667 0.3333 0.124077(11) 0.03146(16) Uani 0.9674(9) 3 d SPDU . 1
K1 K 0.3333 0.6667 0.25986(2) 0.0413(3) Uani 1 3 d S . .
K2 K 1.0000 1.0000 0.09596(2) 0.0356(3) Uani 1 3 d S . .
O1 O 0.3148(12) 0.6379(9) 0.2008(2) 0.090(5) Uiso 0.166667 1 d PDU . .
C43 C 0.3637(18) 0.6220(16) 0.1845(4) 0.098(7) Uiso 0.166667 1 d PDU . .
H43A H 0.3327 0.5658 0.1781 0.117 Uiso 0.166667 1 calc PR . .
H43B H 0.4124 0.6287 0.1931 0.117 Uiso 0.166667 1 calc PR . .
C44 C 0.388(3) 0.682(2) 0.1635(6) 0.092(7) Uiso 0.166667 1 d PDU . .
H44A H 0.4430 0.7287 0.1661 0.111 Uiso 0.166667 1 calc PR . .
H44B H 0.3870 0.6561 0.1476 0.111 Uiso 0.166667 1 calc PR . .
C45 C 0.325(2) 0.709(3) 0.1637(7) 0.098(7) Uiso 0.166667 1 d PDU . .
H45A H 0.3519 0.7688 0.1638 0.117 Uiso 0.166667 1 calc PR . .
H45B H 0.2896 0.6879 0.1492 0.117 Uiso 0.166667 1 calc PR . .
C46 C 0.2776(19) 0.674(2) 0.1871(5) 0.112(7) Uiso 0.166667 1 d PDU . .
H46A H 0.2766 0.7169 0.1969 0.134 Uiso 0.166667 1 calc PR . .
H46B H 0.2211 0.6324 0.1831 0.134 Uiso 0.166667 1 calc PR . .
O2 O 1.0334(13) 1.0411(13) -0.0158(4) 0.131(7) Uiso 0.166667 1 d PDU . .
C47 C 1.0503(11) 0.994(2) 0.0014(7) 0.114(8) Uiso 0.166667 1 d PDU . .
H47A H 1.0672 1.0212 0.0175 0.137 Uiso 0.166667 1 calc PR . .
H47B H 1.0934 0.9839 -0.0049 0.137 Uiso 0.166667 1 calc PR . .
C48 C 0.9693(13) 0.9134(14) 0.0036(10) 0.111(7) Uiso 0.166667 1 d PDU . .
H48A H 0.9637 0.8753 -0.0096 0.133 Uiso 0.166667 1 calc PR . .
H48B H 0.9649 0.8875 0.0197 0.133 Uiso 0.166667 1 calc PR . .
C49 C 0.9058(12) 0.9389(14) 0.0011(10) 0.110(8) Uiso 0.166667 1 d PDU . .
H49A H 0.8584 0.8983 -0.0084 0.131 Uiso 0.166667 1 calc PR . .
H49B H 0.8873 0.9462 0.0174 0.131 Uiso 0.166667 1 calc PR . .
C50 C 0.9495(15) 1.018(2) -0.0126(7) 0.118(8) Uiso 0.166667 1 d PDU . .
H50A H 0.9239 1.0127 -0.0288 0.142 Uiso 0.166667 1 calc PR . .
H50B H 0.9458 1.0608 -0.0032 0.142 Uiso 0.166667 1 calc PR . .
C51 C 0.7534(12) 0.5224(17) 0.0404(6) 0.052(5) Uani 0.0326(9) 1 d PDU E 2
H51A H 0.7769 0.5420 0.0570 0.063 Uiso 0.0326(9) 1 calc PR E 2
H51B H 0.7843 0.4996 0.0325 0.063 Uiso 0.0326(9) 1 calc PR E 2
C52 C 0.7637(19) 0.5938(19) 0.0254(5) 0.063(4) Uani 0.0326(9) 1 d PGDU E 2
C53 C 0.703(3) 0.584(3) 0.0090(5) 0.055(4) Uani 0.0326(9) 1 d PGDU E 2
H53 H 0.6559 0.5329 0.0073 0.066 Uiso 0.0326(9) 1 calc PR E 2
C54 C 0.713(4) 0.650(4) -0.0048(6) 0.071(6) Uani 0.0326(9) 1 d PGDU E 2
H54 H 0.6718 0.6430 -0.0160 0.085 Uiso 0.0326(9) 1 calc PR E 2
C55 C 0.783(5) 0.725(3) -0.0023(9) 0.083(6) Uani 0.0326(9) 1 d PGDU E 2
H55 H 0.7891 0.7694 -0.0117 0.100 Uiso 0.0326(9) 1 calc PR E 2
C56 C 0.843(4) 0.734(2) 0.0140(10) 0.085(6) Uani 0.0326(9) 1 d PGDU E 2
H56 H 0.8905 0.7856 0.0157 0.102 Uiso 0.0326(9) 1 calc PR E 2
C57 C 0.833(2) 0.6689(17) 0.0279(8) 0.085(5) Uani 0.0326(9) 1 d PGDU E 2
H57 H 0.8745 0.6755 0.0390 0.101 Uiso 0.0326(9) 1 calc PR E 2
C58 C 0.5554(17) 0.336(2) 0.1369(5) 0.042(11) Uani 0.0326(9) 1 d PDU E 2
H58A H 0.5501 0.2907 0.1472 0.050 Uiso 0.0326(9) 1 calc PR E 2
H58B H 0.6114 0.3818 0.1385 0.050 Uiso 0.0326(9) 1 calc PR E 2
C59 C 0.4963(15) 0.361(2) 0.1455(6) 0.036(4) Uani 0.0326(9) 1 d PGDU E 2
C60 C 0.496(2) 0.421(2) 0.1312(7) 0.035(4) Uani 0.0326(9) 1 d PGDU E 2
H60 H 0.5306 0.4426 0.1174 0.042 Uiso 0.0326(9) 1 calc PR E 2
C61 C 0.444(3) 0.450(2) 0.1371(10) 0.047(3) Uani 0.0326(9) 1 d PGDU E 2
H61 H 0.4434 0.4915 0.1273 0.057 Uiso 0.0326(9) 1 calc PR E 2
C62 C 0.393(2) 0.419(3) 0.1573(11) 0.053(4) Uani 0.0326(9) 1 d PGDU E 2
H62 H 0.3573 0.4393 0.1613 0.063 Uiso 0.0326(9) 1 calc PR E 2
C63 C 0.3933(17) 0.359(3) 0.1716(8) 0.044(4) Uani 0.0326(9) 1 d PGDU E 2
H63 H 0.3583 0.3382 0.1854 0.053 Uiso 0.0326(9) 1 calc PR E 2
C64 C 0.4451(19) 0.330(2) 0.1657(6) 0.039(5) Uani 0.0326(9) 1 d PGDU E 2
H64 H 0.4455 0.2893 0.1755 0.046 Uiso 0.0326(9) 1 calc PR E 2
S3 S 0.6472(12) 0.4410(9) 0.0440(3) 0.042(3) Uani 0.0326(9) 1 d PDU E 2
S4 S 0.5335(10) 0.3035(11) 0.1041(4) 0.039(3) Uani 0.0326(9) 1 d PDU E 2
Cu3 Cu 0.6447(7) 0.4007(7) 0.08336(19) 0.048(3) Uani 0.0326(9) 1 d PDU . 2
Cu4 Cu 0.6667 0.3333 0.0425(3) 0.044(3) Uani 0.0326(9) 3 d SPDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0600
0.00 0.00 -1.00 0.0600
1.00 1.00 3.00 0.1200
-1.00 -1.00 -3.00 0.1000
1.00 -1.00 1.00 0.1000
-1.00 1.00 -1.00 0.1200
0.00 1.00 1.00 0.1100
1.00 0.00 0.00 0.1100
-1.00 0.00 0.00 0.1100
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
N1 C1 C6 122.5(3) . .
N1 C1 C2 118.9(2) . .
C6 C1 C2 118.6(3) . .
N2 C2 C9 122.8(3) . .
N2 C2 C1 118.5(2) . .
C9 C2 C1 118.7(3) . .
N1 C3 C4 122.6(3) . .
N1 C3 C13 117.3(2) . .
C4 C3 C13 120.1(3) . .
C5 C4 C3 119.5(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 119.7(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C1 C6 C5 117.4(3) . .
C1 C6 C7 120.7(3) . .
C5 C6 C7 121.9(3) . .
C8 C7 C6 120.5(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 121.3(3) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C2 117.3(3) . .
C10 C9 C8 122.6(3) . .
C2 C9 C8 120.1(3) . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 119.4(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
N2 C12 C11 122.7(3) . .
N2 C12 C14 117.2(3) . .
C11 C12 C14 120.0(3) . .
C3 C13 H13A 109.6 . .
C3 C13 H13B 109.6 . .
C3 C13 H13C 109.6 . .
C3 C13 H13D 109.6 . .
C3 C13 H13E 109.7 . .
H13D C13 H13E 109.3 . .
C3 C13 H13F 109.6 . .
H13D C13 H13F 109.3 . .
H13E C13 H13F 109.3 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.4 . .
C12 C14 H14C 109.5 . .
C12 C14 H14D 109.4 . .
C12 C14 H14E 109.5 . .
H14D C14 H14E 109.5 . .
C12 C14 H14F 109.5 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
N3 C15 C20 122.4(3) . .
N3 C15 C16 118.7(2) . .
C20 C15 C16 118.9(3) . .
N4 C16 C23 122.8(3) . .
N4 C16 C15 118.7(2) . .
C23 C16 C15 118.4(3) . .
N3 C17 C18 122.5(3) . .
N3 C17 C27 117.4(3) . .
C18 C17 C27 120.2(3) . .
C19 C18 C17 119.7(3) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
C18 C19 C20 119.5(3) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C19 C20 C15 117.7(3) . .
C19 C20 C21 122.0(3) . .
C15 C20 C21 120.4(3) . .
C22 C21 C20 120.6(3) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 121.4(3) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C16 C23 C24 117.0(3) . .
C16 C23 C22 120.3(3) . .
C24 C23 C22 122.7(3) . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.0(3) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
N4 C26 C25 122.1(3) . .
N4 C26 C28 117.4(3) . .
C25 C26 C28 120.5(3) . .
C17 C27 H27A 109.5 . .
C17 C27 H27B 109.5 . .
C17 C27 H27C 109.5 . .
C17 C27 H27D 109.5 . .
C17 C27 H27E 109.6 . .
H27D C27 H27E 109.4 . .
C17 C27 H27F 109.5 . .
H27D C27 H27F 109.4 . .
H27E C27 H27F 109.4 . .
C26 C28 H28A 109.7 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
C26 C28 H28D 109.5 . .
C26 C28 H28E 109.6 . .
H28D C28 H28E 109.4 . .
C26 C28 H28F 109.6 . .
H28D C28 H28F 109.4 . .
H28E C28 H28F 109.4 . .
C3 N1 C1 118.2(2) . .
C3 N1 K1 116.87(17) . .
C1 N1 K1 122.51(17) . .
C12 N2 C2 117.7(3) . .
C12 N2 K1 121.07(19) . .
C2 N2 K1 119.55(18) . .
C17 N3 C15 118.2(2) . .
C17 N3 K2 117.89(18) . .
C15 N3 K2 122.96(17) . .
C26 N4 C16 118.2(3) . .
C26 N4 K2 121.1(2) . .
C16 N4 K2 119.67(18) . .
C30 C29 S1 113.74(18) . .
C30 C29 H29A 108.8 . .
S1 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
S1 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C31 C30 C35 120.0 . .
C31 C30 C29 118.20(16) . .
C35 C30 C29 121.79(16) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C37 C36 S2 111.49(19) . .
C37 C36 H36A 109.3 . .
S2 C36 H36A 109.3 . .
C37 C36 H36B 109.3 . .
S2 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
C38 C37 C42 120.0 . .
C38 C37 C36 121.18(18) . .
C42 C37 C36 118.79(18) . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
C29 S1 Cu2 106.00(9) . .
C29 S1 Cu1 105.71(10) . .
Cu2 S1 Cu1 73.20(3) . .
C36 S2 Cu1 103.33(11) . 3_665
C36 S2 Cu1 117.68(10) . .
Cu1 S2 Cu1 73.18(3) 3_665 .
S2 Cu1 S1 124.57(3) 2_655 .
S2 Cu1 S2 125.13(4) 2_655 .
S1 Cu1 S2 110.06(3) . .
S2 Cu1 Cu2 104.61(2) 2_655 .
S1 Cu1 Cu2 53.07(3) . .
S2 Cu1 Cu2 103.69(2) . .
S2 Cu1 Cu1 53.98(2) 2_655 2_655
S1 Cu1 Cu1 108.52(2) . 2_655
S2 Cu1 Cu1 106.44(2) . 2_655
Cu2 Cu1 Cu1 59.80(1) . 2_655
S2 Cu1 Cu1 107.44(2) 2_655 3_665
S1 Cu1 Cu1 101.04(2) . 3_665
S2 Cu1 Cu1 52.84(2) . 3_665
Cu2 Cu1 Cu1 59.821(11) . 3_665
Cu1 Cu1 Cu1 60.0 2_655 3_665
S1 Cu2 S1 119.962(2) 2_655 3_665
S1 Cu2 S1 119.962(2) 2_655 .
S1 Cu2 S1 119.92(3) 3_665 .
S1 Cu2 Cu1 53.74(2) 2_655 2_655
S1 Cu2 Cu1 102.00(3) 3_665 2_655
S1 Cu2 Cu1 109.63(3) . 2_655
S1 Cu2 Cu1 109.63(3) 2_655 3_665
S1 Cu2 Cu1 53.74(2) 3_665 3_665
S1 Cu2 Cu1 102.00(3) . 3_665
Cu1 Cu2 Cu1 60.36(2) 2_655 3_665
S1 Cu2 Cu1 102.00(3) 2_655 .
S1 Cu2 Cu1 109.63(3) 3_665 .
S1 Cu2 Cu1 53.74(2) . .
Cu1 Cu2 Cu1 60.36(2) 2_655 .
Cu1 Cu2 Cu1 60.36(2) 3_665 .
N1 K1 N1 105.22(6) . 2_665
N1 K1 N1 105.22(6) . 3_565
N1 K1 N1 105.22(6) 2_665 3_565
N1 K1 N2 56.00(6) . .
N1 K1 N2 161.21(7) 2_665 .
N1 K1 N2 81.59(7) 3_565 .
N1 K1 N2 81.59(7) . 2_665
N1 K1 N2 56.00(6) 2_665 2_665
N1 K1 N2 161.21(7) 3_565 2_665
N2 K1 N2 116.02(3) . 2_665
N1 K1 N2 161.21(7) . 3_565
N1 K1 N2 81.59(7) 2_665 3_565
N1 K1 N2 56.00(6) 3_565 3_565
N2 K1 N2 116.02(3) . 3_565
N2 K1 N2 116.02(3) 2_665 3_565
N1 K1 O1 117.1(4) . .
N1 K1 O1 104.9(3) 2_665 .
N1 K1 O1 117.9(4) 3_565 .
N2 K1 O1 86.4(3) . .
N2 K1 O1 72.0(3) 2_665 .
N2 K1 O1 76.7(4) 3_565 .
N1 K1 H13D 51.2 . .
N1 K1 H13D 55.3 2_665 .
N1 K1 H13D 105.7 3_565 .
N2 K1 H13D 106.2 . .
N2 K1 H13D 64.6 2_665 .
N2 K1 H13D 128.4 3_565 .
O1 K1 H13D 136.1 . .
N1 K1 H14B 104.9 . .
N1 K1 H14B 149.5 2_665 .
N1 K1 H14B 62.0 3_565 .
N2 K1 H14B 49.0 . .
N2 K1 H14B 134.0 2_665 .
N2 K1 H14B 68.3 3_565 .
O1 K1 H14B 64.5 . .
H13D K1 H14B 151.6 . .
N3 K2 N3 106.86(5) 2_765 .
N3 K2 N3 106.86(5) 2_765 3_675
N3 K2 N3 106.86(5) . 3_675
N3 K2 N4 162.82(7) 2_765 .
N3 K2 N4 57.28(6) . .
N3 K2 N4 85.64(7) 3_675 .
N3 K2 N4 57.28(6) 2_765 2_765
N3 K2 N4 85.64(7) . 2_765
N3 K2 N4 162.82(7) 3_675 2_765
N4 K2 N4 111.30(5) . 2_765
N3 K2 N4 85.64(7) 2_765 3_675
N3 K2 N4 162.82(7) . 3_675
N3 K2 N4 57.28(6) 3_675 3_675
N4 K2 N4 111.30(5) . 3_675
N4 K2 N4 111.30(5) 2_765 3_675
N3 K2 H27C 54.3 2_765 .
N3 K2 H27C 52.7 . .
N3 K2 H27C 115.3 3_675 .
N4 K2 H27C 110.0 . .
N4 K2 H27C 62.7 2_765 .
N4 K2 H27C 137.0 3_675 .
N3 K2 H27D 61.4 2_765 .
N3 K2 H27D 51.4 . .
N3 K2 H27D 97.4 3_675 .
N4 K2 H27D 106.1 . .
N4 K2 H27D 81.0 2_765 .
N4 K2 H27D 131.7 3_675 .
N3 K2 H28B 145.6 2_765 .
N3 K2 H28B 107.2 . .
N3 K2 H28B 66.9 3_675 .
N4 K2 H28B 50.0 . .
N4 K2 H28B 121.4 2_765 .
N4 K2 H28B 62.1 3_675 .
H27D K2 H28B 150.4 . .
C46 O1 C43 108.2(10) . .
C46 O1 K1 118.5(14) . .
C43 O1 K1 128.7(15) . .
O1 C43 C44 107.1(11) . .
O1 C43 H43A 110.3 . .
C44 C43 H43A 110.3 . .
O1 C43 H43B 110.3 . .
C44 C43 H43B 110.3 . .
H43A C43 H43B 108.5 . .
C45 C44 C43 104.7(10) . .
C45 C44 H44A 110.8 . .
C43 C44 H44A 110.8 . .
C45 C44 H44B 110.8 . .
C43 C44 H44B 110.8 . .
H44A C44 H44B 108.9 . .
C46 C45 C44 105.0(9) . .
C46 C45 H45A 110.7 . .
C44 C45 H45A 110.7 . .
C46 C45 H45B 110.8 . .
C44 C45 H45B 110.8 . .
H45A C45 H45B 108.8 . .
O1 C46 C45 108.7(10) . .
O1 C46 H46A 110.0 . .
C45 C46 H46A 110.0 . .
O1 C46 H46B 109.9 . .
C45 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
C50 O2 C47 107.0(13) . .
O2 C47 C48 104.2(12) . .
O2 C47 H47A 110.9 . .
C48 C47 H47A 110.8 . .
O2 C47 H47B 110.9 . .
C48 C47 H47B 111.0 . .
H47A C47 H47B 108.9 . .
C49 C48 C47 103.8(11) . .
C49 C48 H48A 111.0 . .
C47 C48 H48A 110.9 . .
C49 C48 H48B 111.0 . .
C47 C48 H48B 111.0 . .
H48A C48 H48B 109.0 . .
C50 C49 C48 103.7(9) . .
C50 C49 H49A 111.0 . .
C48 C49 H49A 111.0 . .
C50 C49 H49B 111.1 . .
C48 C49 H49B 111.0 . .
H49A C49 H49B 109.0 . .
O2 C50 C49 109.6(10) . .
O2 C50 H50A 109.7 . .
C49 C50 H50A 109.8 . .
O2 C50 H50B 109.8 . .
C49 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C52 C51 S3 114.1(17) . .
C52 C51 H51A 108.7 . .
S3 C51 H51A 108.7 . .
C52 C51 H51B 108.7 . .
S3 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C53 C52 C57 120.0 . .
C53 C52 C51 120.0(8) . .
C57 C52 C51 120.0(8) . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C56 C57 C52 120.0 . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
C59 C58 S4 108.9(18) . .
C59 C58 H58A 109.9 . .
S4 C58 H58A 109.9 . .
C59 C58 H58B 109.9 . .
S4 C58 H58B 109.9 . .
H58A C58 H58B 108.3 . .
C60 C59 C64 120.0 . .
C60 C59 C58 114(3) . .
C64 C59 C58 126(3) . .
C59 C60 C61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C51 S3 Cu4 98.6(13) . .
C51 S3 Cu3 102.3(14) . .
Cu4 S3 Cu3 73.3(4) . .
C58 S4 Cu3 103.8(14) . .
C58 S4 Cu3 122.1(16) . 2_655
Cu3 S4 Cu3 69.7(7) . 2_655
S3 Cu3 S4 126.3(9) . .
S3 Cu3 S4 115.3(9) . 3_665
S4 Cu3 S4 118.5(12) . 3_665
S3 Cu3 Cu3 108.7(4) . 2_655
S4 Cu3 Cu3 56.2(7) . 2_655
S4 Cu3 Cu3 105.8(5) 3_665 2_655
S3 Cu3 Cu3 103.0(5) . 3_665
S4 Cu3 Cu3 107.6(7) . 3_665
S4 Cu3 Cu3 54.0(5) 3_665 3_665
Cu3 Cu3 Cu3 60.0 2_655 3_665
S3 Cu3 Cu4 53.3(3) . .
S4 Cu3 Cu4 108.7(7) . .
S4 Cu3 Cu4 106.8(5) 3_665 .
Cu3 Cu3 Cu4 60.5(3) 2_655 .
Cu3 Cu3 Cu4 60.5(3) 3_665 .
S3 Cu4 S3 119.86(6) 3_665 2_655
S3 Cu4 S3 119.86(6) 3_665 .
S3 Cu4 S3 119.86(6) 2_655 .
S3 Cu4 Cu3 53.4(3) 3_665 3_665
S3 Cu4 Cu3 107.4(6) 2_655 3_665
S3 Cu4 Cu3 101.8(6) . 3_665
S3 Cu4 Cu3 101.8(6) 3_665 2_655
S3 Cu4 Cu3 53.4(3) 2_655 2_655
S3 Cu4 Cu3 107.4(6) . 2_655
Cu3 Cu4 Cu3 59.0(5) 3_665 2_655
S3 Cu4 Cu3 107.4(6) 3_665 .
S3 Cu4 Cu3 101.8(6) 2_655 .
S3 Cu4 Cu3 53.4(3) . .
Cu3 Cu4 Cu3 59.0(5) 3_665 .
Cu3 Cu4 Cu3 59.0(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.370(3) .
C1 C6 1.405(4) .
C1 C2 1.459(4) .
C2 N2 1.368(4) .
C2 C9 1.411(4) .
C3 N1 1.328(4) .
C3 C4 1.401(4) .
C3 C13 1.503(4) .
C4 C5 1.367(4) .
C4 H4 0.9500 .
C5 C6 1.407(4) .
C5 H5 0.9500 .
C6 C7 1.436(4) .
C7 C8 1.337(4) .
C7 H7 0.9500 .
C8 C9 1.433(4) .
C8 H8 0.9500 .
C9 C10 1.401(4) .
C10 C11 1.356(5) .
C10 H10 0.9500 .
C11 C12 1.408(5) .
C11 H11 0.9500 .
C12 N2 1.333(4) .
C12 C14 1.506(4) .
C13 H13A 0.9816 .
C13 H13B 0.9815 .
C13 H13C 0.9816 .
C13 H13D 0.9815 .
C13 H13E 0.9815 .
C13 H13F 0.9816 .
C14 H14A 0.9801 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
C15 N3 1.364(3) .
C15 C20 1.407(4) .
C15 C16 1.454(4) .
C16 N4 1.366(4) .
C16 C23 1.406(4) .
C17 N3 1.329(4) .
C17 C18 1.402(4) .
C17 C27 1.504(4) .
C18 C19 1.363(4) .
C18 H18A 0.9500 .
C19 C20 1.402(4) .
C19 H19 0.9500 .
C20 C21 1.433(4) .
C21 C22 1.330(5) .
C21 H21 0.9500 .
C22 C23 1.430(4) .
C22 H22 0.9500 .
C23 C24 1.413(5) .
C24 C25 1.353(5) .
C24 H24 0.9500 .
C25 C26 1.404(5) .
C25 H25 0.9500 .
C26 N4 1.334(4) .
C26 C28 1.499(4) .
C27 H27A 0.9803 .
C27 H27B 0.9803 .
C27 H27C 0.9803 .
C27 H27D 0.9803 .
C27 H27E 0.9803 .
C27 H27F 0.9803 .
C28 H28A 0.9811 .
C28 H28B 0.9811 .
C28 H28C 0.9811 .
C28 H28D 0.9811 .
C28 H28E 0.9811 .
C28 H28F 0.9811 .
N1 K1 2.903(2) .
N2 K1 3.001(2) .
N3 K2 2.840(2) .
N4 K2 2.927(2) .
C29 C30 1.522(3) .
C29 S1 1.845(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.504(3) .
C36 S2 1.846(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 H42 0.9500 .
S1 Cu2 2.2651(8) .
S1 Cu1 2.2848(10) .
S2 Cu1 2.2706(8) 3_665
S2 Cu1 2.3044(8) .
Cu1 S2 2.2706(8) 2_655
Cu1 Cu2 2.7126(8) .
Cu1 Cu1 2.7273(7) 2_655
Cu1 Cu1 2.7273(7) 3_665
Cu2 S1 2.2651(8) 2_655
Cu2 S1 2.2651(8) 3_665
Cu2 Cu1 2.7126(8) 2_655
Cu2 Cu1 2.7126(8) 3_665
K1 N1 2.903(2) 2_665
K1 N1 2.903(2) 3_565
K1 N2 3.001(3) 2_665
K1 N2 3.001(2) 3_565
K1 O1 3.249(12) .
K1 H13D 2.7766 .
K1 H14B 3.0672 .
K2 N3 2.840(2) 2_765
K2 N3 2.840(2) 3_675
K2 N4 2.927(2) 2_765
K2 N4 2.927(2) 3_675
K2 H27C 2.9082 .
K2 H27D 2.8881 .
K2 H28B 3.0047 .
O1 C46 1.418(10) .
O1 C43 1.428(10) .
C43 C44 1.518(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.517(10) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.514(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O2 C50 1.444(10) .
O2 C47 1.447(10) .
C47 C48 1.541(10) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.520(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.509(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.515(11) .
C51 S3 1.846(11) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.506(11) .
C58 S4 1.869(11) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 H64 0.9500 .
S3 Cu4 2.264(10) .
S3 Cu3 2.267(10) .
S4 Cu3 2.296(10) .
S4 Cu3 2.36(2) 2_655
Cu3 S4 2.36(2) 3_665
Cu3 Cu3 2.66(2) 2_655
Cu3 Cu3 2.66(2) 3_665
Cu3 Cu4 2.704(9) .
Cu4 S3 2.264(10) 3_665
Cu4 S3 2.264(10) 2_655
Cu4 Cu3 2.704(9) 3_665
Cu4 Cu3 2.704(9) 2_655
