 
data_shelxl 

_publ_contact_author_name         'Wataru Fujita'
_publ_contact_author_address
;
Department of Informatics and Biological Sciences, Graduate School of Natural Sciences,
Nagoya City University, 
Yamanohata 1, Mizuho-cho, Mizuho-ku, Nagoya 467-8501, Japan
;
_publ_contact_author_email       'fujitaw@nsc.nagoya-cu.ac.jp'
_publ_contact_author_fax         '+81 52 872 5856'
_publ_contact_author_phone       '+81 42 872 5856'

loop_
_publ_author_name
_publ_author_address
'Shota Yoneyama'
;
Department of Chemistry, Graduate School of Science and Engineering,
Tokyo Metropolitan University, 
Minami-osawa 1-1, Hachioji 192-0367, Japan
;
'Takeshi Kodama'
;
Department of Chemistry, Graduate School of Science and Engineering,
Tokyo Metropolitan University, 
Minami-osawa 1-1, Hachioji 192-0367, Japan
;
'Koichi Kikuchi'
;
Department of Chemistry, Graduate School of Science and Engineering,
Tokyo Metropolitan University, 
Minami-osawa 1-1, Hachioji 192-0367, Japan
;
'Yutaka Fujii'
;
Department of Applied Physics, Graduate School of Engineering,
University of Fukui, 
Bunkyo 3-9-1, Fukui 910-8507, Japan
;
'Hikomitsu Kikuchi'
;
Department of Applied Physics, Graduate School of Engineering,
University of Fukui, 
Bunkyo 3-9-1, Fukui 910-8507, Japan
;
'Wataru Fujita'
;
Department of Informatics and Biological Sciences, Graduate School of Natural Sciences,
Nagoya City University, 
Yamanohata 1, Mizuho-cho, Mizuho-ku, Nagoya 467-8501, Japan
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C16 H26 Cu3 O16 S2' 
_chemical_formula_weight          729.11 
 
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' 
 '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' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.523(5) 
_cell_length_b                    14.450(6) 
_cell_length_c                    20.410(9) 
_cell_angle_alpha                 71.148(14) 
_cell_angle_beta                  79.669(17) 
_cell_angle_gamma                 76.292(15) 
_cell_volume                      2566(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     250(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        needle 
_exptl_crystal_colour             'light blue'
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.887 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1476 
_exptl_absorpt_coefficient_mu     2.701 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4114 
_exptl_absorpt_correction_T_max   0.8768 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       250(2) 
_diffrn_radiation_wavelength      0.71075 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku Mercury' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16164 
_diffrn_reflns_av_R_equivalents   0.0554 
_diffrn_reflns_av_sigmaI/netI     0.1000 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          3.04 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              8741 
_reflns_number_gt                 4311 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8741 
_refine_ls_number_parameters      693 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.1355 
_refine_ls_R_factor_gt            0.0625 
_refine_ls_wR_factor_ref          0.1830 
_refine_ls_wR_factor_gt           0.1423 
_refine_ls_goodness_of_fit_ref    1.033 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
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 
Cu1 Cu 0.60461(11) 0.90398(7) 0.00167(5) 0.0145(3) Uani 1 1 d . . . 
Cu2 Cu 0.37423(12) 0.88314(7) 0.12732(5) 0.0140(2) Uani 1 1 d . A . 
Cu3 Cu 0.14538(12) 0.85733(7) 0.25296(5) 0.0162(3) Uani 1 1 d . A . 
Cu4 Cu 0.35527(11) 0.66815(7) 0.24869(5) 0.0159(3) Uani 1 1 d D A . 
Cu5 Cu 0.12503(13) 0.63002(8) 0.37394(5) 0.0152(2) Uani 1 1 d . A . 
Cu6 Cu -0.09867(12) 0.59579(8) 0.50270(5) 0.0169(3) Uani 1 1 d . . . 
S1 S 0.1889(2) 0.90833(15) -0.10882(11) 0.0166(5) Uani 1 1 d . . . 
S2 S 0.5784(3) 0.83392(16) 0.35839(11) 0.0208(5) Uani 1 1 d . . . 
S3 S 0.3301(2) 0.57602(16) 0.60038(11) 0.0187(5) Uani 1 1 d . . . 
S4 S -0.0692(2) 0.67945(16) 0.14452(11) 0.0175(5) Uani 1 1 d . . . 
O1 O 0.8158(6) 0.8555(5) -0.0117(3) 0.0235(15) Uani 1 1 d D . . 
H1A H 0.859(6) 0.838(6) 0.0305(17) 0.028 Uiso 1 1 d D . . 
H1B H 0.894(5) 0.870(6) -0.048(2) 0.028 Uiso 1 1 d D . . 
O2 O 0.5770(6) 0.7708(4) 0.0151(3) 0.0182(14) Uani 1 1 d . . . 
O3 O 0.4190(6) 0.7510(4) 0.1133(3) 0.0160(13) Uani 1 1 d . . . 
O4 O 0.3955(6) 0.9523(4) 0.0260(3) 0.0158(13) Uani 1 1 d . . . 
O5 O 0.3276(7) 1.0135(4) 0.1418(3) 0.0223(14) Uani 1 1 d . . . 
O6 O 0.1718(7) 0.9923(4) 0.2402(3) 0.0226(14) Uani 1 1 d . . . 
O7 O -0.0659(6) 0.9053(4) 0.2705(3) 0.0219(14) Uani 1 1 d D . . 
H7A H -0.095(7) 0.917(6) 0.2257(14) 0.026 Uiso 1 1 d D . . 
H7B H -0.137(6) 0.872(5) 0.302(2) 0.026 Uiso 1 1 d D . . 
O8 O 0.3546(6) 0.8108(4) 0.2283(3) 0.0151(13) Uani 1 1 d . . . 
O9 O 0.5666(6) 0.6163(4) 0.2400(3) 0.0243(15) Uani 1 1 d D . . 
H9A H 0.5836(9) 0.642(4) 0.275(2) 0.029 Uiso 1 1 d D . . 
H9B H 0.6446(7) 0.632(2) 0.2042(9) 0.029 Uiso 1 1 d D . . 
O10 O 0.3253(6) 0.5422(4) 0.2501(3) 0.0200(14) Uani 1 1 d . . . 
O11 O 0.1706(6) 0.5061(4) 0.3482(3) 0.0191(14) Uani 1 1 d . . . 
O12 O 0.1442(6) 0.7151(4) 0.2746(3) 0.0151(13) Uani 1 1 d . . . 
O13 O 0.0817(7) 0.7551(4) 0.3981(3) 0.0224(14) Uani 1 1 d . . . 
O14 O -0.0613(7) 0.7222(4) 0.4997(3) 0.0209(14) Uani 1 1 d . . . 
O15 O -0.3099(7) 0.6481(4) 0.5208(3) 0.0262(15) Uani 1 1 d D . . 
H15A H -0.348(8) 0.646(5) 0.481(3) 0.031 Uiso 1 1 d D . . 
H15B H -0.325(9) 0.7178(12) 0.516(4) 0.031 Uiso 1 1 d D . . 
O16 O 0.1061(6) 0.5455(4) 0.4738(3) 0.0161(13) Uani 1 1 d . . . 
O17 O 0.2300(7) 0.8878(4) -0.0404(3) 0.0251(15) Uani 1 1 d . . . 
O18 O 0.0315(6) 0.9215(4) -0.1098(3) 0.0221(14) Uani 1 1 d . . . 
O19 O 0.2444(7) 0.9912(4) -0.1610(3) 0.0232(14) Uani 1 1 d . . . 
O20 O 0.5612(7) 0.8432(5) 0.2868(3) 0.0270(15) Uani 1 1 d . . . 
O21 O 0.7302(6) 0.8221(4) 0.3679(3) 0.0247(15) Uani 1 1 d . . . 
O22 O 0.5122(7) 0.7561(4) 0.4108(3) 0.0287(16) Uani 1 1 d . . . 
O23 O 0.3115(7) 0.5895(4) 0.5293(3) 0.0228(14) Uani 1 1 d . . . 
O24 O 0.4807(6) 0.5649(4) 0.6109(3) 0.0230(14) Uani 1 1 d . . . 
O25 O 0.2667(6) 0.4956(4) 0.6504(3) 0.0261(15) Uani 1 1 d . . . 
O26 O -0.0180(6) 0.7704(4) 0.0990(3) 0.0215(14) Uani 1 1 d . . . 
O27 O -0.2245(6) 0.6885(4) 0.1421(3) 0.0231(15) Uani 1 1 d . . . 
O28 O -0.0282(7) 0.6485(5) 0.2141(3) 0.0279(15) Uani 1 1 d . . . 
O29 O 0.6235(6) 0.8839(4) 0.1200(3) 0.0160(13) Uani 1 1 d . . . 
O30 O 0.1244(6) 0.8865(4) 0.1346(3) 0.0166(13) Uani 1 1 d . . . 
O31 O -0.1214(6) 0.6282(4) 0.3841(3) 0.0188(14) Uani 1 1 d . . . 
O32 O 0.3727(6) 0.6320(4) 0.3690(3) 0.0209(14) Uani 1 1 d . . . 
C1 C 0.5017(10) 0.7206(6) 0.0649(5) 0.018(2) Uani 1 1 d . . . 
C2 C 0.5067(11) 0.6140(6) 0.0694(5) 0.032(3) Uani 1 1 d . . . 
H2A H 0.4221 0.5911 0.0999 0.038 Uiso 1 1 calc R . . 
H2B H 0.5960 0.5724 0.0884 0.038 Uiso 1 1 calc R . . 
H2C H 0.5053 0.6089 0.0227 0.038 Uiso 1 1 calc R . . 
C3 C 0.2479(9) 1.0430(6) 0.1911(5) 0.018(2) Uani 1 1 d . . . 
C4 C 0.2391(11) 1.1517(7) 0.1857(5) 0.035(3) Uani 1 1 d . . . 
H4A H 0.3230 1.1579 0.2046 0.042 Uiso 1 1 calc R . . 
H4B H 0.1492 1.1754 0.2124 0.042 Uiso 1 1 calc R . . 
H4C H 0.2394 1.1919 0.1368 0.042 Uiso 1 1 calc R . . 
C7 C 0.0145(11) 0.7748(7) 0.4537(5) 0.027(2) Uani 1 1 d . A . 
C8 C 0.0340(13) 0.8712(7) 0.4612(6) 0.049(3) Uani 1 1 d . . . 
H8A H 0.1182 0.8929 0.4296 0.059 Uiso 1 1 calc R A . 
H8B H 0.0499 0.8612 0.5093 0.059 Uiso 1 1 calc R . . 
H8C H -0.0534 0.9222 0.4494 0.059 Uiso 1 1 calc R . . 
C9 C 0.2700(10) 0.7993(6) -0.1372(4) 0.018(2) Uani 1 1 d . . . 
C10 C 0.3996(10) 0.7447(7) -0.1148(5) 0.028(2) Uani 1 1 d . . . 
H10 H 0.4447 0.7628 -0.0841 0.033 Uiso 1 1 calc R . . 
C11 C 0.4649(12) 0.6619(7) -0.1378(5) 0.040(3) Uani 1 1 d . . . 
H11 H 0.5550 0.6226 -0.1229 0.048 Uiso 1 1 calc R . . 
C12 C 0.3963(11) 0.6377(7) -0.1829(5) 0.029(2) Uani 1 1 d . . . 
H12 H 0.4404 0.5815 -0.1988 0.035 Uiso 1 1 calc R . . 
C13 C 0.2638(11) 0.6942(7) -0.2052(5) 0.034(3) Uani 1 1 d . . . 
H13 H 0.2163 0.6764 -0.2352 0.040 Uiso 1 1 calc R . . 
C14 C 0.2029(9) 0.7774(7) -0.1821(4) 0.023(2) Uani 1 1 d . . . 
H14 H 0.1147 0.8189 -0.1979 0.028 Uiso 1 1 calc R . . 
C15 C 0.4884(10) 0.9495(7) 0.3735(5) 0.023(2) Uani 1 1 d . . . 
C16 C 0.5005(12) 1.0369(7) 0.3219(5) 0.037(3) Uani 1 1 d . . . 
H16 H 0.5526 1.0353 0.2779 0.045 Uiso 1 1 calc R . . 
C17 C 0.4382(14) 1.1260(8) 0.3336(6) 0.054(3) Uani 1 1 d . . . 
H17 H 0.4452 1.1866 0.2978 0.065 Uiso 1 1 calc R . . 
C18 C 0.3636(14) 1.1267(9) 0.3990(7) 0.056(4) Uani 1 1 d . . . 
H18 H 0.3214 1.1887 0.4077 0.067 Uiso 1 1 calc R . . 
C19 C 0.3504(14) 1.0422(11) 0.4495(7) 0.067(4) Uani 1 1 d . . . 
H19 H 0.2991 1.0433 0.4937 0.081 Uiso 1 1 calc R . . 
C20 C 0.4150(13) 0.9513(8) 0.4352(6) 0.047(3) Uani 1 1 d . . . 
H20 H 0.4059 0.8903 0.4703 0.056 Uiso 1 1 calc R . . 
C21 C 0.2356(10) 0.6878(7) 0.6198(4) 0.024(2) Uani 1 1 d . . . 
C22 C 0.3070(12) 0.7646(7) 0.6115(5) 0.034(2) Uani 1 1 d . . . 
H22 H 0.4083 0.7576 0.5965 0.041 Uiso 1 1 calc R . . 
C23 C 0.2291(14) 0.8523(7) 0.6252(5) 0.047(3) Uani 1 1 d . . . 
H23 H 0.2769 0.9060 0.6181 0.056 Uiso 1 1 calc R . . 
C24 C 0.0826(13) 0.8615(7) 0.6491(5) 0.041(3) Uani 1 1 d . . . 
H24 H 0.0306 0.9203 0.6602 0.050 Uiso 1 1 calc R . . 
C25 C 0.0109(12) 0.7829(9) 0.6569(5) 0.043(3) Uani 1 1 d . . . 
H25 H -0.0902 0.7892 0.6722 0.052 Uiso 1 1 calc R . . 
C26 C 0.0889(11) 0.6961(7) 0.6422(5) 0.035(3) Uani 1 1 d . . . 
H26 H 0.0413 0.6428 0.6475 0.043 Uiso 1 1 calc R . . 
C27 C 0.0200(10) 0.5850(6) 0.1065(5) 0.023(2) Uani 1 1 d . . . 
C28 C 0.1242(11) 0.6011(8) 0.0515(5) 0.038(3) Uani 1 1 d . . . 
H28 H 0.1500 0.6649 0.0327 0.045 Uiso 1 1 calc R . . 
C29 C 0.1928(14) 0.5261(8) 0.0228(6) 0.050(3) Uani 1 1 d . . . 
H29 H 0.2645 0.5388 -0.0162 0.060 Uiso 1 1 calc R . . 
C30 C 0.1582(12) 0.4310(8) 0.0501(6) 0.043(3) Uani 1 1 d . . . 
H30 H 0.2096 0.3781 0.0319 0.052 Uiso 1 1 calc R . . 
C31 C 0.0477(13) 0.4156(8) 0.1043(6) 0.049(3) Uani 1 1 d . . . 
H31 H 0.0175 0.3532 0.1215 0.059 Uiso 1 1 calc R . . 
C32 C -0.0187(13) 0.4915(7) 0.1334(6) 0.048(3) Uani 1 1 d . . . 
H32 H -0.0913 0.4798 0.1721 0.058 Uiso 1 1 calc R . . 
C5A C 0.252(3) 0.4822(13) 0.3055(12) 0.009(2) Uiso 0.46(3) 1 d PD A 1 
C6A C 0.271(3) 0.3802(14) 0.2960(13) 0.023(3) Uiso 0.46(3) 1 d PD A 1 
H6A1 H 0.3727 0.3581 0.2794 0.035 Uiso 0.46(3) 1 calc PR A 1 
H6A2 H 0.2082 0.3834 0.2619 0.035 Uiso 0.46(3) 1 calc PR A 1 
H6A3 H 0.2444 0.3328 0.3407 0.035 Uiso 0.46(3) 1 calc PR A 1 
C5B C 0.240(2) 0.4886(11) 0.2888(10) 0.009(2) Uiso 0.54(3) 1 d PD A 2 
C6B C 0.226(2) 0.3969(13) 0.2741(11) 0.023(3) Uiso 0.54(3) 1 d PD A 2 
H6B1 H 0.1362 0.4094 0.2532 0.035 Uiso 0.54(3) 1 calc PR A 2 
H6B2 H 0.2240 0.3424 0.3177 0.035 Uiso 0.54(3) 1 calc PR A 2 
H6B3 H 0.3096 0.3784 0.2419 0.035 Uiso 0.54(3) 1 calc PR A 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
Cu1 O2 1.930(5) . ? 
Cu1 O1 1.967(6) . ? 
Cu1 O4 1.967(5) 2_675 ? 
Cu1 O4 1.977(6) . ? 
Cu1 O29 2.372(5) . ? 
Cu1 Cu1 2.997(2) 2_675 ? 
Cu1 Cu2 3.0458(18) . ? 
Cu2 O5 1.937(6) . ? 
Cu2 O3 1.958(5) . ? 
Cu2 O4 1.982(5) . ? 
Cu2 O8 1.985(5) . ? 
Cu2 O30 2.347(6) . ? 
Cu2 O29 2.354(6) . ? 
Cu2 Cu3 3.0376(19) . ? 
Cu3 O6 1.953(6) . ? 
Cu3 O12 1.960(5) . ? 
Cu3 O7 1.974(6) . ? 
Cu3 O8 1.975(6) . ? 
Cu3 O30 2.351(5) . ? 
Cu3 Cu4 2.9962(18) . ? 
Cu4 O10 1.898(5) . ? 
Cu4 O8 1.965(5) . ? 
Cu4 O9 1.971(6) . ? 
Cu4 O12 1.996(6) . ? 
Cu4 O32 2.368(6) . ? 
Cu4 Cu5 3.0492(19) . ? 
Cu5 O11 1.956(6) . ? 
Cu5 O13 1.958(6) . ? 
Cu5 O12 2.005(5) . ? 
Cu5 O16 2.010(5) . ? 
Cu5 O31 2.325(6) . ? 
Cu5 O32 2.350(6) . ? 
Cu5 Cu6 3.0562(19) . ? 
Cu6 O14 1.922(6) . ? 
Cu6 O16 1.956(5) 2_566 ? 
Cu6 O16 1.968(5) . ? 
Cu6 O15 1.987(7) . ? 
Cu6 O31 2.352(5) . ? 
Cu6 Cu6 2.977(2) 2_566 ? 
S1 O17 1.437(6) . ? 
S1 O19 1.456(6) . ? 
S1 O18 1.469(6) . ? 
S1 C9 1.807(8) . ? 
S2 O21 1.456(6) . ? 
S2 O22 1.457(6) . ? 
S2 O20 1.459(6) . ? 
S2 C15 1.782(9) . ? 
S3 O23 1.438(6) . ? 
S3 O25 1.449(6) . ? 
S3 O24 1.452(6) . ? 
S3 C21 1.781(9) . ? 
S4 O28 1.441(6) . ? 
S4 O27 1.462(6) . ? 
S4 O26 1.476(5) . ? 
S4 C27 1.757(9) . ? 
O2 C1 1.258(10) . ? 
O3 C1 1.275(9) . ? 
O4 Cu1 1.967(5) 2_675 ? 
O5 C3 1.272(9) . ? 
O6 C3 1.258(10) . ? 
O10 C5B 1.248(19) . ? 
O10 C5A 1.37(2) . ? 
O11 C5A 1.14(2) . ? 
O11 C5B 1.34(2) . ? 
O13 C7 1.280(10) . ? 
O14 C7 1.239(11) . ? 
O16 Cu6 1.956(5) 2_566 ? 
C1 C2 1.503(11) . ? 
C3 C4 1.523(11) . ? 
C7 C8 1.506(12) . ? 
C9 C14 1.357(11) . ? 
C9 C10 1.365(12) . ? 
C10 C11 1.395(12) . ? 
C11 C12 1.388(13) . ? 
C12 C13 1.394(14) . ? 
C13 C14 1.393(12) . ? 
C15 C20 1.332(12) . ? 
C15 C16 1.372(12) . ? 
C16 C17 1.360(13) . ? 
C17 C18 1.397(15) . ? 
C18 C19 1.335(17) . ? 
C19 C20 1.411(15) . ? 
C21 C26 1.379(13) . ? 
C21 C22 1.385(12) . ? 
C22 C23 1.394(13) . ? 
C23 C24 1.382(15) . ? 
C24 C25 1.412(15) . ? 
C25 C26 1.392(13) . ? 
C27 C28 1.358(12) . ? 
C27 C32 1.395(13) . ? 
C28 C29 1.373(13) . ? 
C29 C30 1.400(14) . ? 
C30 C31 1.384(14) . ? 
C31 C32 1.382(13) . ? 
C5A C6A 1.512(16) . ? 
C5B C6B 1.488(14) . ? 
 
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 
O2 Cu1 O1 88.6(3) . . ? 
O2 Cu1 O4 168.3(2) . 2_675 ? 
O1 Cu1 O4 98.5(2) . 2_675 ? 
O2 Cu1 O4 92.8(2) . . ? 
O1 Cu1 O4 173.4(2) . . ? 
O4 Cu1 O4 81.1(2) 2_675 . ? 
O2 Cu1 O29 96.6(2) . . ? 
O1 Cu1 O29 89.0(2) . . ? 
O4 Cu1 O29 92.7(2) 2_675 . ? 
O4 Cu1 O29 84.4(2) . . ? 
O2 Cu1 Cu1 132.51(19) . 2_675 ? 
O1 Cu1 Cu1 138.8(2) . 2_675 ? 
O4 Cu1 Cu1 40.69(16) 2_675 2_675 ? 
O4 Cu1 Cu1 40.44(15) . 2_675 ? 
O29 Cu1 Cu1 88.10(14) . 2_675 ? 
O2 Cu1 Cu2 79.94(16) . . ? 
O1 Cu1 Cu2 134.55(17) . . ? 
O4 Cu1 Cu2 101.09(16) 2_675 . ? 
O4 Cu1 Cu2 39.76(15) . . ? 
O29 Cu1 Cu2 49.61(14) . . ? 
Cu1 Cu1 Cu2 67.61(5) 2_675 . ? 
O5 Cu2 O3 179.3(3) . . ? 
O5 Cu2 O4 87.3(2) . . ? 
O3 Cu2 O4 93.0(2) . . ? 
O5 Cu2 O8 94.0(2) . . ? 
O3 Cu2 O8 85.6(2) . . ? 
O4 Cu2 O8 178.7(2) . . ? 
O5 Cu2 O30 89.0(2) . . ? 
O3 Cu2 O30 90.4(2) . . ? 
O4 Cu2 O30 94.9(2) . . ? 
O8 Cu2 O30 85.3(2) . . ? 
O5 Cu2 O29 89.6(2) . . ? 
O3 Cu2 O29 91.0(2) . . ? 
O4 Cu2 O29 84.8(2) . . ? 
O8 Cu2 O29 95.1(2) . . ? 
O30 Cu2 O29 178.59(19) . . ? 
O5 Cu2 Cu3 77.27(18) . . ? 
O3 Cu2 Cu3 102.06(16) . . ? 
O4 Cu2 Cu3 140.92(17) . . ? 
O8 Cu2 Cu3 39.77(17) . . ? 
O30 Cu2 Cu3 49.78(13) . . ? 
O29 Cu2 Cu3 130.04(13) . . ? 
O5 Cu2 Cu1 104.03(18) . . ? 
O3 Cu2 Cu1 76.63(16) . . ? 
O4 Cu2 Cu1 39.65(16) . . ? 
O8 Cu2 Cu1 139.61(17) . . ? 
O30 Cu2 Cu1 130.10(13) . . ? 
O29 Cu2 Cu1 50.13(12) . . ? 
Cu3 Cu2 Cu1 178.69(5) . . ? 
O6 Cu3 O12 171.1(3) . . ? 
O6 Cu3 O7 87.9(3) . . ? 
O12 Cu3 O7 98.4(2) . . ? 
O6 Cu3 O8 92.6(2) . . ? 
O12 Cu3 O8 81.6(2) . . ? 
O7 Cu3 O8 175.9(2) . . ? 
O6 Cu3 O30 94.0(2) . . ? 
O12 Cu3 O30 92.2(2) . . ? 
O7 Cu3 O30 90.5(2) . . ? 
O8 Cu3 O30 85.4(2) . . ? 
O6 Cu3 Cu4 132.68(19) . . ? 
O12 Cu3 Cu4 41.21(16) . . ? 
O7 Cu3 Cu4 139.40(18) . . ? 
O8 Cu3 Cu4 40.38(16) . . ? 
O30 Cu3 Cu4 87.98(14) . . ? 
O6 Cu3 Cu2 79.23(17) . . ? 
O12 Cu3 Cu2 100.17(15) . . ? 
O7 Cu3 Cu2 136.24(17) . . ? 
O8 Cu3 Cu2 40.03(15) . . ? 
O30 Cu3 Cu2 49.65(14) . . ? 
Cu4 Cu3 Cu2 66.52(4) . . ? 
O10 Cu4 O8 165.6(2) . . ? 
O10 Cu4 O9 88.7(3) . . ? 
O8 Cu4 O9 99.9(2) . . ? 
O10 Cu4 O12 92.5(2) . . ? 
O8 Cu4 O12 80.9(2) . . ? 
O9 Cu4 O12 170.3(2) . . ? 
O10 Cu4 O32 98.1(2) . . ? 
O8 Cu4 O32 94.0(2) . . ? 
O9 Cu4 O32 85.9(2) . . ? 
O12 Cu4 O32 84.4(2) . . ? 
O10 Cu4 Cu3 131.47(19) . . ? 
O8 Cu4 Cu3 40.61(16) . . ? 
O9 Cu4 Cu3 139.78(18) . . ? 
O12 Cu4 Cu3 40.31(15) . . ? 
O32 Cu4 Cu3 89.30(14) . . ? 
O10 Cu4 Cu5 79.71(17) . . ? 
O8 Cu4 Cu5 102.69(16) . . ? 
O9 Cu4 Cu5 130.70(17) . . ? 
O12 Cu4 Cu5 40.46(16) . . ? 
O32 Cu4 Cu5 49.47(15) . . ? 
Cu3 Cu4 Cu5 69.29(4) . . ? 
O11 Cu5 O13 178.9(3) . . ? 
O11 Cu5 O12 93.2(2) . . ? 
O13 Cu5 O12 85.9(2) . . ? 
O11 Cu5 O16 87.2(2) . . ? 
O13 Cu5 O16 93.7(2) . . ? 
O12 Cu5 O16 179.6(2) . . ? 
O11 Cu5 O31 89.6(2) . . ? 
O13 Cu5 O31 91.1(2) . . ? 
O12 Cu5 O31 97.5(2) . . ? 
O16 Cu5 O31 82.7(2) . . ? 
O11 Cu5 O32 91.9(2) . . ? 
O13 Cu5 O32 87.5(2) . . ? 
O12 Cu5 O32 84.7(2) . . ? 
O16 Cu5 O32 95.2(2) . . ? 
O31 Cu5 O32 177.36(19) . . ? 
O11 Cu5 Cu4 76.29(17) . . ? 
O13 Cu5 Cu4 102.65(18) . . ? 
O12 Cu5 Cu4 40.24(16) . . ? 
O16 Cu5 Cu4 139.77(16) . . ? 
O31 Cu5 Cu4 132.57(14) . . ? 
O32 Cu5 Cu4 50.00(14) . . ? 
O11 Cu5 Cu6 105.49(17) . . ? 
O13 Cu5 Cu6 75.57(18) . . ? 
O12 Cu5 Cu6 140.67(17) . . ? 
O16 Cu5 Cu6 39.30(16) . . ? 
O31 Cu5 Cu6 49.59(13) . . ? 
O32 Cu5 Cu6 127.83(14) . . ? 
Cu4 Cu5 Cu6 177.48(5) . . ? 
O14 Cu6 O16 165.0(3) . 2_566 ? 
O14 Cu6 O16 93.1(2) . . ? 
O16 Cu6 O16 81.3(2) 2_566 . ? 
O14 Cu6 O15 88.7(3) . . ? 
O16 Cu6 O15 98.4(2) 2_566 . ? 
O16 Cu6 O15 173.4(2) . . ? 
O14 Cu6 O31 99.1(2) . . ? 
O16 Cu6 O31 94.0(2) 2_566 . ? 
O16 Cu6 O31 82.9(2) . . ? 
O15 Cu6 O31 90.5(2) . . ? 
O14 Cu6 Cu6 132.1(2) . 2_566 ? 
O16 Cu6 Cu6 40.80(16) 2_566 2_566 ? 
O16 Cu6 Cu6 40.50(16) . 2_566 ? 
O15 Cu6 Cu6 138.80(19) . 2_566 ? 
O31 Cu6 Cu6 87.94(14) . 2_566 ? 
O14 Cu6 Cu5 79.84(17) . . ? 
O16 Cu6 Cu5 103.89(16) 2_566 . ? 
O16 Cu6 Cu5 40.30(16) . . ? 
O15 Cu6 Cu5 134.18(17) . . ? 
O31 Cu6 Cu5 48.81(15) . . ? 
Cu6 Cu6 Cu5 69.74(5) 2_566 . ? 
O17 S1 O19 114.3(4) . . ? 
O17 S1 O18 113.4(4) . . ? 
O19 S1 O18 110.1(4) . . ? 
O17 S1 C9 106.6(4) . . ? 
O19 S1 C9 106.0(4) . . ? 
O18 S1 C9 105.8(4) . . ? 
O21 S2 O22 110.5(4) . . ? 
O21 S2 O20 111.7(4) . . ? 
O22 S2 O20 114.4(4) . . ? 
O21 S2 C15 106.1(4) . . ? 
O22 S2 C15 107.1(4) . . ? 
O20 S2 C15 106.5(4) . . ? 
O23 S3 O25 114.0(4) . . ? 
O23 S3 O24 113.0(4) . . ? 
O25 S3 O24 110.2(4) . . ? 
O23 S3 C21 106.3(4) . . ? 
O25 S3 C21 106.6(4) . . ? 
O24 S3 C21 106.2(4) . . ? 
O28 S4 O27 113.8(4) . . ? 
O28 S4 O26 113.6(4) . . ? 
O27 S4 O26 110.8(4) . . ? 
O28 S4 C27 106.7(4) . . ? 
O27 S4 C27 105.9(4) . . ? 
O26 S4 C27 105.2(4) . . ? 
C1 O2 Cu1 126.8(5) . . ? 
C1 O3 Cu2 129.6(5) . . ? 
Cu1 O4 Cu1 98.9(2) 2_675 . ? 
Cu1 O4 Cu2 116.7(3) 2_675 . ? 
Cu1 O4 Cu2 100.6(3) . . ? 
C3 O5 Cu2 130.1(5) . . ? 
C3 O6 Cu3 127.0(5) . . ? 
Cu4 O8 Cu3 99.0(2) . . ? 
Cu4 O8 Cu2 113.8(3) . . ? 
Cu3 O8 Cu2 100.2(2) . . ? 
C5B O10 C5A 14.6(13) . . ? 
C5B O10 Cu4 130.9(8) . . ? 
C5A O10 Cu4 123.4(8) . . ? 
C5A O11 C5B 13.6(16) . . ? 
C5A O11 Cu5 131.2(10) . . ? 
C5B O11 Cu5 129.2(7) . . ? 
Cu3 O12 Cu4 98.5(2) . . ? 
Cu3 O12 Cu5 120.2(3) . . ? 
Cu4 O12 Cu5 99.3(3) . . ? 
C7 O13 Cu5 129.8(5) . . ? 
C7 O14 Cu6 127.3(5) . . ? 
Cu6 O16 Cu6 98.7(2) 2_566 . ? 
Cu6 O16 Cu5 120.9(3) 2_566 . ? 
Cu6 O16 Cu5 100.4(2) . . ? 
Cu2 O29 Cu1 80.26(17) . . ? 
Cu2 O30 Cu3 80.57(18) . . ? 
Cu5 O31 Cu6 81.60(19) . . ? 
Cu5 O32 Cu4 80.53(19) . . ? 
O2 C1 O3 126.5(7) . . ? 
O2 C1 C2 118.4(7) . . ? 
O3 C1 C2 115.1(7) . . ? 
O6 C3 O5 125.9(7) . . ? 
O6 C3 C4 118.7(8) . . ? 
O5 C3 C4 115.3(7) . . ? 
O14 C7 O13 125.9(8) . . ? 
O14 C7 C8 119.8(8) . . ? 
O13 C7 C8 114.3(8) . . ? 
C14 C9 C10 122.6(8) . . ? 
C14 C9 S1 118.8(7) . . ? 
C10 C9 S1 118.5(7) . . ? 
C9 C10 C11 118.9(9) . . ? 
C12 C11 C10 119.0(10) . . ? 
C11 C12 C13 121.3(8) . . ? 
C14 C13 C12 118.1(9) . . ? 
C9 C14 C13 119.9(9) . . ? 
C20 C15 C16 120.1(9) . . ? 
C20 C15 S2 120.3(8) . . ? 
C16 C15 S2 119.5(7) . . ? 
C17 C16 C15 120.3(10) . . ? 
C16 C17 C18 118.9(11) . . ? 
C19 C18 C17 121.4(11) . . ? 
C18 C19 C20 118.1(12) . . ? 
C15 C20 C19 121.1(11) . . ? 
C26 C21 C22 121.1(9) . . ? 
C26 C21 S3 118.0(7) . . ? 
C22 C21 S3 120.9(8) . . ? 
C21 C22 C23 119.5(10) . . ? 
C24 C23 C22 120.4(11) . . ? 
C23 C24 C25 119.5(9) . . ? 
C26 C25 C24 119.8(10) . . ? 
C21 C26 C25 119.6(10) . . ? 
C28 C27 C32 119.5(9) . . ? 
C28 C27 S4 121.6(7) . . ? 
C32 C27 S4 118.9(8) . . ? 
C27 C28 C29 120.5(10) . . ? 
C28 C29 C30 120.8(10) . . ? 
C31 C30 C29 118.6(10) . . ? 
C32 C31 C30 119.8(10) . . ? 
C31 C32 C27 120.6(11) . . ? 
O11 C5A O10 127.0(14) . . ? 
O11 C5A C6A 121.9(18) . . ? 
O10 C5A C6A 110.2(16) . . ? 
O10 C5B O11 120.9(12) . . ? 
O10 C5B C6B 120.4(15) . . ? 
O11 C5B C6B 118.4(15) . . ? 
 
_diffrn_measured_fraction_theta_max    0.967 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.967 
_refine_diff_density_max    0.955 
_refine_diff_density_min   -0.631 
_refine_diff_density_rms    0.142 
