#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001469.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_7001469
loop_
_publ_author_name
'Luckay, R. C.'
'Sheng, X.'
'Strasser, C. E.'
'Raubenheimer, H. G.'
'Safin, D. A.'
'Babashkina, M. G.'
'Klein, A.'
_publ_section_title
;
 Competitive bulk liquid membrane transport of some metal ions using
 RC(S)NHP(S)(OiPr)2 as ionophores. Unusual supramolecular
 “honeycomb” aggregate of the polynuclear copper(I)
 complex of H2NC(S)NHP(S)(OiPr)2
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4646
_journal_page_last               4652
_journal_paper_doi               10.1039/b904114a
_journal_year                    2009
_chemical_formula_sum            'C54 H120 Cu6 N12 O16 P6 S12'
_chemical_formula_weight         2145.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                115.492(2)
_cell_angle_beta                 95.355(2)
_cell_angle_gamma                111.707(2)
_cell_formula_units_Z            2
_cell_length_a                   16.488(2)
_cell_length_b                   18.705(2)
_cell_length_c                   19.593(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4832.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.712
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         19905
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+10.7321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                15642
_reflns_number_total             19905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904114a.txt
_cod_data_source_block           c:\docume~1\winxp\desktop\summer\xsl4cu\xm
_cod_original_cell_volume        4832.5(11)
_cod_database_code               7001469
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
Cu2 Cu -0.03645(4) 0.21720(4) 0.44373(3) 0.01738(14) Uani 1 1 d . . .
Cu6 Cu 0.53371(4) 0.60182(4) 0.94987(3) 0.01784(14) Uani 1 1 d . . .
Cu4 Cu 0.33516(4) 0.39368(4) 0.94327(3) 0.01837(14) Uani 1 1 d . . .
Cu3 Cu 0.14659(4) 0.38939(4) 0.43296(3) 0.02128(15) Uani 1 1 d . . .
Cu5 Cu 0.53444(4) 0.58185(4) 1.14490(3) 0.01888(14) Uani 1 1 d . . .
Cu1 Cu -0.02957(4) 0.20763(4) 0.25443(4) 0.02163(15) Uani 1 1 d . . .
S3 S -0.11911(8) 0.16790(8) 0.32239(7) 0.0171(3) Uani 1 1 d . . .
S7 S 0.37819(8) 0.50216(8) 0.91031(7) 0.0170(3) Uani 1 1 d . . .
S5 S 0.06105(8) 0.35989(8) 0.50749(7) 0.0177(3) Uani 1 1 d . . .
S9 S 0.38194(8) 0.48836(8) 1.07899(7) 0.0158(3) Uani 1 1 d . . .
S8 S 0.19458(8) 0.28132(8) 0.86665(7) 0.0206(3) Uani 1 1 d . . .
S12 S 0.59470(9) 0.70698(8) 0.91578(7) 0.0219(3) Uani 1 1 d . . .
S10 S 0.56270(8) 0.62962(9) 1.27579(7) 0.0213(3) Uani 1 1 d . . .
S11 S 0.54929(8) 0.66599(8) 1.08300(7) 0.0158(3) Uani 1 1 d . . .
S4 S -0.06183(9) 0.11574(8) 0.48072(7) 0.0225(3) Uani 1 1 d . . .
S1 S 0.07481(8) 0.34887(8) 0.31246(7) 0.0200(3) Uani 1 1 d . . .
S6 S 0.29730(9) 0.46039(10) 0.49052(8) 0.0327(4) Uani 1 1 d . . .
S2 S -0.02824(10) 0.12189(9) 0.13166(8) 0.0324(4) Uani 1 1 d . . .
P4 P 0.15699(9) 0.34534(9) 0.82256(8) 0.0222(3) Uani 1 1 d . . .
P2 P -0.18675(9) 0.03645(8) 0.40308(7) 0.0173(3) Uani 1 1 d . . .
P5 P 0.43380(9) 0.58753(8) 1.27749(7) 0.0184(3) Uani 1 1 d . . .
P3 P 0.28228(9) 0.51958(9) 0.59659(8) 0.0197(3) Uani 1 1 d . A .
P6 P 0.60888(9) 0.80913(8) 1.01595(7) 0.0184(3) Uani 1 1 d . . .
P1 P 0.03016(9) 0.22820(9) 0.11917(7) 0.0193(3) Uani 1 1 d . . .
O11 O 0.6733(3) 0.8997(2) 1.0213(2) 0.0276(9) Uani 1 1 d . . .
O7 O 0.1227(3) 0.4081(3) 0.8797(2) 0.0320(9) Uani 1 1 d . . .
O10 O 0.4283(2) 0.5858(2) 1.35676(19) 0.0224(8) Uani 1 1 d . . .
O2 O 0.0408(2) 0.1996(2) 0.0336(2) 0.0240(8) Uani 1 1 d . . .
O6 O 0.3766(2) 0.5735(2) 0.66356(19) 0.0213(8) Uani 1 1 d . . .
O9 O 0.3953(3) 0.6545(2) 1.2823(2) 0.0289(9) Uani 1 1 d . . .
O12 O 0.5168(3) 0.8162(3) 1.0200(2) 0.0315(9) Uani 1 1 d . . .
O8 O 0.0707(2) 0.2770(3) 0.7463(2) 0.0323(10) Uani 1 1 d . . .
O14 O 0.4801(4) 0.0291(5) 0.1811(4) 0.095(2) Uani 1 1 d . . .
O16 O 0.7898(5) 0.9196(5) 0.6966(4) 0.090(2) Uani 1 1 d . . .
O15 O 0.6780(5) 0.0892(4) 0.6737(4) 0.096(2) Uani 1 1 d . . .
O4 O -0.2311(2) -0.0520(2) 0.4058(2) 0.0245(8) Uani 1 1 d . . .
O3 O -0.2558(2) 0.0762(2) 0.4234(2) 0.0250(8) Uani 1 1 d . . .
O5 O 0.2557(3) 0.5963(3) 0.6077(3) 0.0463(12) Uani 1 1 d D . .
O1 O -0.0291(2) 0.2774(3) 0.1240(2) 0.0311(9) Uani 1 1 d . . .
N9 N 0.2489(3) 0.3740(3) 1.0970(2) 0.0186(9) Uani 1 1 d . . .
H1A H 0.2172 0.3509 1.1224 0.022 Uiso 1 1 calc R . .
H1B H 0.2287 0.3476 1.0450 0.022 Uiso 1 1 calc R . .
N8 N 0.2214(3) 0.3972(3) 0.7848(2) 0.0226(10) Uani 1 1 d . . .
N1 N 0.2392(3) 0.4134(3) 0.2962(3) 0.0283(11) Uani 1 1 d . . .
H7A H 0.2803 0.4194 0.2708 0.034 Uiso 1 1 calc R . .
H7B H 0.2556 0.4472 0.3481 0.034 Uiso 1 1 calc R . .
N7 N 0.3372(3) 0.5069(3) 0.7806(2) 0.0224(10) Uani 1 1 d . . .
H9A H 0.3030 0.4917 0.7347 0.027 Uiso 1 1 calc R . .
H9B H 0.3930 0.5513 0.8018 0.027 Uiso 1 1 calc R . .
N11 N 0.6689(3) 0.8132(3) 1.2109(2) 0.0189(9) Uani 1 1 d . . .
H11A H 0.7102 0.8693 1.2398 0.023 Uiso 1 1 calc R . .
H11B H 0.6517 0.7803 1.2332 0.023 Uiso 1 1 calc R . .
N6 N 0.2221(3) 0.4577(3) 0.6281(2) 0.0213(10) Uani 1 1 d . . .
N3 N -0.1925(3) 0.0075(3) 0.1967(2) 0.0225(10) Uani 1 1 d . . .
H13A H -0.2214 -0.0511 0.1698 0.027 Uiso 1 1 calc R . .
H13B H -0.1763 0.0374 0.1717 0.027 Uiso 1 1 calc R . .
N5 N 0.1114(3) 0.3415(3) 0.6281(2) 0.0241(10) Uani 1 1 d . . .
H24A H 0.1472 0.3552 0.6726 0.029 Uiso 1 1 calc R A .
H24B H 0.0565 0.2957 0.6063 0.029 Uiso 1 1 calc R . .
C24 C -0.1809(6) -0.1643(5) 0.3726(5) 0.067(2) Uani 1 1 d . . .
H3 H -0.2428 -0.2080 0.3366 0.101 Uiso 1 1 calc R . .
H4 H -0.1545 -0.1924 0.3939 0.101 Uiso 1 1 calc R . .
H1C H -0.1426 -0.1427 0.3437 0.101 Uiso 1 1 calc R . .
C19 C -0.1410(5) 0.2505(7) 0.0185(5) 0.075(3) Uani 1 1 d . . .
H2A H -0.1253 0.3138 0.0432 0.113 Uiso 1 1 calc R . .
H2B H -0.2054 0.2147 -0.0140 0.113 Uiso 1 1 calc R . .
H2C H -0.1020 0.2378 -0.0150 0.113 Uiso 1 1 calc R . .
C27A C 0.2091(7) 0.6669(7) 0.5484(6) 0.048(3) Uani 0.725(10) 1 d P A 1
H3A H 0.2479 0.7244 0.5964 0.071 Uiso 0.725(10) 1 calc PR A 1
H3B H 0.1552 0.6683 0.5245 0.071 Uiso 0.725(10) 1 calc PR A 1
H3C H 0.2438 0.6549 0.5105 0.071 Uiso 0.725(10) 1 calc PR A 1
C33 C -0.0873(5) 0.2399(7) 0.7256(6) 0.082(3) Uani 1 1 d . . .
H4A H -0.0772 0.2985 0.7669 0.123 Uiso 1 1 calc R . .
H4B H -0.1479 0.1948 0.7170 0.123 Uiso 1 1 calc R . .
H4C H -0.0841 0.2406 0.6762 0.123 Uiso 1 1 calc R . .
C40 C 0.7271(7) 0.9285(6) 0.9224(5) 0.096(4) Uani 1 1 d . . .
H5A H 0.7124 0.9374 0.8780 0.144 Uiso 1 1 calc R . .
H5B H 0.7366 0.8752 0.9033 0.144 Uiso 1 1 calc R . .
H5C H 0.7831 0.9804 0.9628 0.144 Uiso 1 1 calc R . .
C51 C 0.7189(6) 0.0738(5) 0.7834(5) 0.064(2) Uani 1 1 d . . .
H6A H 0.7514 0.1389 0.8112 0.096 Uiso 1 1 calc R . .
H6B H 0.7632 0.0504 0.7833 0.096 Uiso 1 1 calc R . .
H6C H 0.6759 0.0548 0.8106 0.096 Uiso 1 1 calc R . .
C47 C 0.5540(5) 0.0353(6) 0.2047(4) 0.059(2) Uani 1 1 d . . .
C54 C 0.7839(5) 0.8005(5) 0.7146(5) 0.061(2) Uani 1 1 d . . .
H8A H 0.8325 0.8101 0.7553 0.091 Uiso 1 1 calc R . .
H8B H 0.7618 0.7412 0.6681 0.091 Uiso 1 1 calc R . .
H8C H 0.7333 0.8047 0.7357 0.091 Uiso 1 1 calc R . .
C4 C 0.3049(3) 0.4631(3) 0.8178(3) 0.0179(11) Uani 1 1 d . . .
C6 C 0.6324(3) 0.7781(3) 1.1337(3) 0.0147(10) Uani 1 1 d . . .
C14 C -0.0153(4) 0.2183(4) 0.7511(4) 0.0428(17) Uani 1 1 d . . .
H11 H -0.0085 0.2312 0.8070 0.051 Uiso 1 1 calc R . .
C16 C 0.4221(5) 0.7158(4) 1.2522(3) 0.0362(15) Uani 1 1 d . . .
H12 H 0.4569 0.6988 1.2140 0.043 Uiso 1 1 calc R . .
C11A C 0.1794(5) 0.5954(5) 0.5693(4) 0.0214(18) Uani 0.725(10) 1 d PD A 1
H13 H 0.1467 0.5371 0.5186 0.026 Uiso 0.725(10) 1 calc PR A 1
C13 C 0.1376(4) 0.4434(4) 0.9646(4) 0.0374(15) Uani 1 1 d . . .
H14 H 0.1960 0.4465 0.9884 0.045 Uiso 1 1 calc R . .
C5 C 0.3272(3) 0.4485(3) 1.1371(3) 0.0174(10) Uani 1 1 d . . .
C15 C 0.4839(4) 0.6674(4) 1.4336(3) 0.0288(13) Uani 1 1 d . . .
H16 H 0.5199 0.7168 1.4243 0.035 Uiso 1 1 calc R . .
C36 C 0.4814(6) 0.8073(4) 1.3207(5) 0.061(2) Uani 1 1 d . . .
H17A H 0.4480 0.8227 1.3590 0.092 Uiso 1 1 calc R . .
H17B H 0.4983 0.8500 1.3017 0.092 Uiso 1 1 calc R . .
H17C H 0.5369 0.8094 1.3462 0.092 Uiso 1 1 calc R . .
C37 C 0.4188(5) 0.6900(4) 1.4766(3) 0.0386(15) Uani 1 1 d . . .
H18A H 0.3798 0.6396 1.4818 0.058 Uiso 1 1 calc R . .
H18B H 0.3806 0.7027 1.4466 0.058 Uiso 1 1 calc R . .
H18C H 0.4534 0.7425 1.5294 0.058 Uiso 1 1 calc R . .
C2 C -0.1733(3) 0.0508(3) 0.2752(3) 0.0172(10) Uani 1 1 d . . .
C38 C 0.5482(4) 0.6506(4) 1.4757(3) 0.0422(16) Uani 1 1 d . . .
H20A H 0.5133 0.6004 1.4829 0.063 Uiso 1 1 calc R . .
H20B H 0.5850 0.7038 1.5276 0.063 Uiso 1 1 calc R . .
H20C H 0.5886 0.6363 1.4443 0.063 Uiso 1 1 calc R . .
C3 C 0.1398(3) 0.3896(3) 0.5941(3) 0.0178(10) Uani 1 1 d . A .
C26 C -0.2497(6) 0.1957(5) 0.5428(5) 0.061(2) Uani 1 1 d . . .
H22A H -0.1854 0.2294 0.5482 0.092 Uiso 1 1 calc R . .
H22B H -0.2578 0.2129 0.5955 0.092 Uiso 1 1 calc R . .
H22C H -0.2882 0.2087 0.5133 0.092 Uiso 1 1 calc R . .
C18 C 0.6503(5) 0.9168(4) 0.9575(4) 0.056(2) Uani 1 1 d . . .
H23 H 0.5933 0.8641 0.9158 0.067 Uiso 1 1 calc R . .
C34 C -0.0343(5) 0.1241(5) 0.6985(4) 0.066(3) Uani 1 1 d . . .
H1 H -0.0409 0.1118 0.6439 0.099 Uiso 1 1 calc R . .
H2 H -0.0909 0.0838 0.7009 0.099 Uiso 1 1 calc R . .
H24C H 0.0166 0.1149 0.7164 0.099 Uiso 1 1 calc R . .
C31 C 0.0596(5) 0.3829(5) 0.9787(5) 0.059(2) Uani 1 1 d . . .
H25A H 0.0017 0.3763 0.9523 0.089 Uiso 1 1 calc R . .
H25B H 0.0680 0.4086 1.0358 0.089 Uiso 1 1 calc R . .
H25C H 0.0585 0.3244 0.9571 0.089 Uiso 1 1 calc R . .
C32 C 0.1465(6) 0.5353(5) 0.9992(5) 0.069(2) Uani 1 1 d . . .
H26A H 0.1996 0.5726 0.9906 0.103 Uiso 1 1 calc R . .
H26B H 0.1547 0.5604 1.0562 0.103 Uiso 1 1 calc R . .
H26C H 0.0910 0.5331 0.9736 0.103 Uiso 1 1 calc R . .
C17 C 0.4251(4) 0.7453(5) 0.9776(5) 0.059(2) Uani 1 1 d . . .
H27 H 0.4268 0.6869 0.9565 0.071 Uiso 1 1 calc R . .
C29 C 0.5316(4) 0.6048(5) 0.6767(5) 0.057(2) Uani 1 1 d . . .
H28A H 0.5420 0.6172 0.7316 0.086 Uiso 1 1 calc R . .
H28B H 0.5890 0.6389 0.6704 0.086 Uiso 1 1 calc R . .
H28C H 0.5101 0.5411 0.6408 0.086 Uiso 1 1 calc R . .
C28A C 0.1131(6) 0.6016(5) 0.6173(5) 0.031(2) Uani 0.725(10) 1 d P A 1
H29A H 0.0952 0.5533 0.6294 0.047 Uiso 0.725(10) 1 calc PR A 1
H29B H 0.0586 0.5964 0.5868 0.047 Uiso 0.725(10) 1 calc PR A 1
H29C H 0.1425 0.6590 0.6668 0.047 Uiso 0.725(10) 1 calc PR A 1
C1 C 0.1522(3) 0.3530(3) 0.2562(3) 0.0181(11) Uani 1 1 d . . .
C30 C 0.4861(5) 0.7257(5) 0.7149(6) 0.087(3) Uani 1 1 d . . .
H31A H 0.4356 0.7384 0.7031 0.130 Uiso 1 1 calc R . .
H31B H 0.5413 0.7651 0.7101 0.130 Uiso 1 1 calc R . .
H31C H 0.4976 0.7357 0.7690 0.130 Uiso 1 1 calc R . .
C12 C 0.4613(4) 0.6310(4) 0.6575(3) 0.0344(15) Uani 1 1 d . . .
H32 H 0.4522 0.6209 0.6024 0.041 Uiso 1 1 calc R . .
C8 C 0.0425(4) 0.1171(3) -0.0206(3) 0.0259(12) Uani 1 1 d . . .
H33 H 0.0215 0.0731 -0.0020 0.031 Uiso 1 1 calc R . .
C21 C 0.1366(5) 0.1387(5) -0.0243(6) 0.087(4) Uani 1 1 d . . .
H34A H 0.1387 0.0846 -0.0621 0.131 Uiso 1 1 calc R . .
H34B H 0.1773 0.1632 0.0283 0.131 Uiso 1 1 calc R . .
H34C H 0.1564 0.1827 -0.0415 0.131 Uiso 1 1 calc R . .
C35 C 0.3359(7) 0.7072(6) 1.2103(5) 0.085(3) Uani 1 1 d . . .
H35A H 0.2978 0.6452 1.1681 0.127 Uiso 1 1 calc R . .
H35B H 0.3507 0.7458 1.1872 0.127 Uiso 1 1 calc R . .
H35C H 0.3025 0.7248 1.2481 0.127 Uiso 1 1 calc R . .
C20 C -0.1777(6) 0.2439(7) 0.1389(6) 0.088(3) Uani 1 1 d . . .
H36A H -0.1575 0.2307 0.1788 0.132 Uiso 1 1 calc R . .
H36B H -0.2434 0.2051 0.1119 0.132 Uiso 1 1 calc R . .
H36C H -0.1660 0.3062 0.1648 0.132 Uiso 1 1 calc R . .
C10 C -0.2762(4) 0.1006(4) 0.4999(3) 0.0335(14) Uani 1 1 d . . .
H37 H -0.2393 0.0877 0.5323 0.040 Uiso 1 1 calc R . .
C39 C 0.6328(8) 0.9959(6) 0.9921(5) 0.101(4) Uani 1 1 d . . .
H38A H 0.5779 0.9814 1.0094 0.151 Uiso 1 1 calc R . .
H38B H 0.6235 1.0125 0.9521 0.151 Uiso 1 1 calc R . .
H38C H 0.6854 1.0457 1.0378 0.151 Uiso 1 1 calc R . .
C23 C -0.2443(9) -0.1172(7) 0.4866(6) 0.116(5) Uani 1 1 d . . .
H39A H -0.2474 -0.0658 0.5281 0.174 Uiso 1 1 calc R . .
H39B H -0.2175 -0.1426 0.5111 0.174 Uiso 1 1 calc R . .
H39C H -0.3060 -0.1622 0.4510 0.174 Uiso 1 1 calc R . .
C42 C 0.3854(7) 0.7508(8) 0.9121(7) 0.122(5) Uani 1 1 d . . .
H40A H 0.3896 0.8103 0.9317 0.183 Uiso 1 1 calc R . .
H40B H 0.3210 0.7061 0.8873 0.183 Uiso 1 1 calc R . .
H40C H 0.4188 0.7398 0.8729 0.183 Uiso 1 1 calc R . .
C41 C 0.3723(7) 0.7533(8) 1.0357(9) 0.126(5) Uani 1 1 d . . .
H41A H 0.4023 0.7509 1.0797 0.190 Uiso 1 1 calc R . .
H41B H 0.3100 0.7043 1.0096 0.190 Uiso 1 1 calc R . .
H41C H 0.3698 0.8102 1.0562 0.190 Uiso 1 1 calc R . .
C48 C 0.5650(7) -0.0208(7) 0.2354(6) 0.086(3) Uani 1 1 d . . .
H42A H 0.5054 -0.0585 0.2361 0.129 Uiso 1 1 calc R . .
H42B H 0.6074 0.0171 0.2894 0.129 Uiso 1 1 calc R . .
H42C H 0.5894 -0.0585 0.2012 0.129 Uiso 1 1 calc R . .
C46 C 0.6364(7) 0.0963(10) 0.2007(8) 0.132(5) Uani 1 1 d . . .
H43A H 0.6234 0.1378 0.1894 0.198 Uiso 1 1 calc R . .
H43B H 0.6571 0.0626 0.1585 0.198 Uiso 1 1 calc R . .
H43C H 0.6845 0.1297 0.2516 0.198 Uiso 1 1 calc R . .
C53 C 0.8207(5) 0.8696(5) 0.6912(4) 0.0494(18) Uani 1 1 d . . .
C50 C 0.6680(5) 0.0394(5) 0.7008(5) 0.0526(19) Uani 1 1 d . . .
C49 C 0.6053(5) -0.0566(5) 0.6516(5) 0.062(2) Uani 1 1 d . . .
H46A H 0.5592 -0.0736 0.6773 0.093 Uiso 1 1 calc R . .
H46B H 0.6402 -0.0904 0.6457 0.093 Uiso 1 1 calc R . .
H46C H 0.5749 -0.0698 0.5993 0.093 Uiso 1 1 calc R . .
C52 C 0.8998(6) 0.8746(7) 0.6612(6) 0.083(3) Uani 1 1 d . . .
H47A H 0.9140 0.9171 0.6422 0.125 Uiso 1 1 calc R . .
H47B H 0.8855 0.8157 0.6175 0.125 Uiso 1 1 calc R . .
H47C H 0.9528 0.8942 0.7040 0.125 Uiso 1 1 calc R . .
C9 C -0.1850(5) -0.0877(4) 0.4396(3) 0.0433(18) Uani 1 1 d . . .
H48 H -0.1220 -0.0407 0.4753 0.052 Uiso 1 1 calc R . .
C7 C -0.1267(4) 0.2283(6) 0.0804(5) 0.058(2) Uani 1 1 d . . .
H50 H -0.1431 0.1636 0.0530 0.070 Uiso 1 1 calc R . .
C25 C -0.3755(5) 0.0415(6) 0.4814(5) 0.073(3) Uani 1 1 d . . .
H52A H -0.3900 0.0500 0.5309 0.110 Uiso 1 1 calc R . .
H52B H -0.3889 -0.0208 0.4481 0.110 Uiso 1 1 calc R . .
H52C H -0.4127 0.0565 0.4532 0.110 Uiso 1 1 calc R . .
C22 C -0.0207(8) 0.0826(6) -0.0992(5) 0.106(4) Uani 1 1 d . . .
H56A H -0.0825 0.0708 -0.0949 0.159 Uiso 1 1 calc R . .
H56B H -0.0216 0.0273 -0.1383 0.159 Uiso 1 1 calc R . .
H56C H 0.0005 0.1269 -0.1160 0.159 Uiso 1 1 calc R . .
O13 O 0.0530(9) 0.5153(10) 0.1608(8) 0.220(6) Uiso 1 1 d D . .
C45 C 0.1538(9) 0.5550(9) 0.2765(8) 0.142(5) Uiso 1 1 d D . .
H10A H 0.1726 0.5077 0.2580 0.214 Uiso 1 1 calc R . .
H10B H 0.1495 0.5716 0.3303 0.214 Uiso 1 1 calc R . .
H10C H 0.1991 0.6071 0.2769 0.214 Uiso 1 1 calc R . .
C43 C -0.0107(12) 0.5181(12) 0.2603(9) 0.191(7) Uiso 1 1 d D . .
H10D H 0.0147 0.5526 0.3182 0.286 Uiso 1 1 calc R . .
H10E H -0.0502 0.4557 0.2435 0.286 Uiso 1 1 calc R . .
H10F H -0.0466 0.5421 0.2429 0.286 Uiso 1 1 calc R . .
C44 C 0.0657(12) 0.5238(17) 0.2241(12) 0.240(10) Uiso 1 1 d D . .
C11B C 0.1828(15) 0.6041(18) 0.6283(16) 0.048(7) Uiso 0.275(10) 1 d PD A 2
H13C H 0.1499 0.5590 0.6434 0.058 Uiso 0.275(10) 1 calc PR A 2
C28B C 0.1232(18) 0.6059(17) 0.5764(16) 0.040(6) Uiso 0.275(10) 1 d P A 2
H3B1 H 0.1574 0.6494 0.5615 0.060 Uiso 0.275(10) 1 calc PR A 2
H3B2 H 0.0796 0.6228 0.6016 0.060 Uiso 0.275(10) 1 calc PR A 2
H3B3 H 0.0899 0.5468 0.5289 0.060 Uiso 0.275(10) 1 calc PR A 2
C27B C 0.251(3) 0.691(3) 0.700(2) 0.107(14) Uiso 0.275(10) 1 d P A 2
H29D H 0.2807 0.7339 0.6834 0.161 Uiso 0.275(10) 1 calc PR A 2
H29E H 0.2965 0.6812 0.7253 0.161 Uiso 0.275(10) 1 calc PR A 2
H29F H 0.2187 0.7132 0.7371 0.161 Uiso 0.275(10) 1 calc PR A 2
N10 N 0.3565(3) 0.4873(3) 1.2148(2) 0.0185(9) Uani 1 1 d . . .
N4 N -0.1986(3) 0.0038(3) 0.3105(2) 0.0176(9) Uani 1 1 d . . .
N12 N 0.6587(3) 0.8282(3) 1.1013(2) 0.0188(9) Uani 1 1 d . . .
N2 N 0.1301(3) 0.3035(3) 0.1788(2) 0.0177(9) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
S5 Cu2 S3 113.94(5) . . ?
S5 Cu2 S4 130.19(5) . . ?
S3 Cu2 S4 115.85(5) . . ?
S12 Cu6 S11 110.85(5) . . ?
S12 Cu6 S7 126.22(5) . . ?
S11 Cu6 S7 94.98(5) . . ?
S12 Cu6 S9 108.61(5) . 2_667 ?
S11 Cu6 S9 107.78(5) . 2_667 ?
S7 Cu6 S9 106.73(5) . 2_667 ?
S12 Cu6 Cu5 127.75(4) . 2_667 ?
S11 Cu6 Cu5 121.02(4) . 2_667 ?
S7 Cu6 Cu5 57.33(4) . 2_667 ?
S9 Cu6 Cu5 51.10(3) 2_667 2_667 ?
S12 Cu6 Cu4 112.83(4) . 2_667 ?
S11 Cu6 Cu4 58.28(4) . 2_667 ?
S7 Cu6 Cu4 120.86(4) . 2_667 ?
S9 Cu6 Cu4 51.32(3) 2_667 2_667 ?
Cu5 Cu6 Cu4 90.49(3) 2_667 2_667 ?
S8 Cu4 S7 112.49(5) . . ?
S8 Cu4 S9 127.20(5) . . ?
S7 Cu4 S9 96.31(5) . . ?
S8 Cu4 S11 108.45(5) . 2_667 ?
S7 Cu4 S11 104.36(5) . 2_667 ?
S9 Cu4 S11 105.57(5) . 2_667 ?
S8 Cu4 Cu6 127.64(4) . 2_667 ?
S7 Cu4 Cu6 118.95(4) . 2_667 ?
S9 Cu4 Cu6 56.85(4) . 2_667 ?
S11 Cu4 Cu6 50.46(3) 2_667 2_667 ?
S8 Cu4 Cu5 113.64(4) . 2_667 ?
S7 Cu4 Cu5 55.88(4) . 2_667 ?
S9 Cu4 Cu5 119.16(4) . 2_667 ?
S11 Cu4 Cu5 50.10(3) 2_667 2_667 ?
Cu6 Cu4 Cu5 88.49(3) 2_667 2_667 ?
S1 Cu3 S5 117.23(5) . . ?
S1 Cu3 S6 127.00(5) . . ?
S5 Cu3 S6 115.76(5) . . ?
S10 Cu5 S9 110.74(5) . . ?
S10 Cu5 S11 127.79(5) . . ?
S9 Cu5 S11 95.08(5) . . ?
S10 Cu5 S7 109.30(5) . 2_667 ?
S9 Cu5 S7 108.10(5) . 2_667 ?
S11 Cu5 S7 104.00(5) . 2_667 ?
S10 Cu5 Cu6 113.78(4) . 2_667 ?
S9 Cu5 Cu6 57.51(4) . 2_667 ?
S11 Cu5 Cu6 118.37(4) . 2_667 ?
S7 Cu5 Cu6 52.35(3) 2_667 2_667 ?
S10 Cu5 Cu4 128.54(4) . 2_667 ?
S9 Cu5 Cu4 120.20(4) . 2_667 ?
S11 Cu5 Cu4 56.48(4) . 2_667 ?
S7 Cu5 Cu4 49.12(3) 2_667 2_667 ?
Cu6 Cu5 Cu4 88.97(3) 2_667 2_667 ?
S3 Cu1 S1 117.66(5) . . ?
S3 Cu1 S2 128.35(5) . . ?
S1 Cu1 S2 113.99(5) . . ?
C2 S3 Cu1 108.16(16) . . ?
C2 S3 Cu2 106.34(17) . . ?
Cu1 S3 Cu2 110.65(5) . . ?
C4 S7 Cu4 109.83(16) . . ?
C4 S7 Cu6 121.06(16) . . ?
Cu4 S7 Cu6 119.53(6) . . ?
C4 S7 Cu5 95.14(18) . 2_667 ?
Cu4 S7 Cu5 75.00(4) . 2_667 ?
Cu6 S7 Cu5 70.31(4) . 2_667 ?
C3 S5 Cu2 111.51(17) . . ?
C3 S5 Cu3 104.68(16) . . ?
Cu2 S5 Cu3 109.49(6) . . ?
C5 S9 Cu5 110.77(17) . . ?
C5 S9 Cu4 118.51(17) . . ?
Cu5 S9 Cu4 119.65(5) . . ?
C5 S9 Cu6 94.92(17) . 2_667 ?
Cu5 S9 Cu6 71.39(4) . 2_667 ?
Cu4 S9 Cu6 71.83(4) . 2_667 ?
P4 S8 Cu4 96.19(6) . . ?
P6 S12 Cu6 96.67(6) . . ?
P5 S10 Cu5 97.61(6) . . ?
C6 S11 Cu6 110.72(16) . . ?
C6 S11 Cu5 119.24(16) . . ?
Cu6 S11 Cu5 119.63(6) . . ?
C6 S11 Cu4 94.15(16) . 2_667 ?
Cu6 S11 Cu4 71.25(4) . 2_667 ?
Cu5 S11 Cu4 73.43(4) . 2_667 ?
P2 S4 Cu2 92.57(6) . . ?
C1 S1 Cu3 109.68(16) . . ?
C1 S1 Cu1 106.43(17) . . ?
Cu3 S1 Cu1 108.24(6) . . ?
P3 S6 Cu3 91.58(7) . . ?
P1 S2 Cu1 91.05(7) . . ?
O7 P4 O8 103.5(2) . . ?
O7 P4 N8 108.3(2) . . ?
O8 P4 N8 98.3(2) . . ?
O7 P4 S8 112.66(16) . . ?
O8 P4 S8 110.02(17) . . ?
N8 P4 S8 121.66(18) . . ?
O3 P2 O4 103.4(2) . . ?
O3 P2 N4 105.1(2) . . ?
O4 P2 N4 104.4(2) . . ?
O3 P2 S4 113.25(15) . . ?
O4 P2 S4 110.08(15) . . ?
N4 P2 S4 119.12(16) . . ?
O9 P5 O10 102.7(2) . . ?
O9 P5 N10 109.0(2) . . ?
O10 P5 N10 99.1(2) . . ?
O9 P5 S10 112.59(15) . . ?
O10 P5 S10 109.67(15) . . ?
N10 P5 S10 121.39(17) . . ?
O6 P3 O5 101.4(2) . . ?
O6 P3 N6 100.16(19) . . ?
O5 P3 N6 112.7(2) . . ?
O6 P3 S6 110.98(15) . . ?
O5 P3 S6 111.71(19) . . ?
N6 P3 S6 118.01(18) . . ?
O12 P6 O11 102.4(2) . . ?
O12 P6 N12 107.9(2) . . ?
O11 P6 N12 99.2(2) . . ?
O12 P6 S12 112.91(16) . . ?
O11 P6 S12 110.19(16) . . ?
N12 P6 S12 121.69(17) . . ?
O1 P1 O2 102.8(2) . . ?
O1 P1 N2 105.9(2) . . ?
O2 P1 N2 105.2(2) . . ?
O1 P1 S2 113.57(17) . . ?
O2 P1 S2 110.70(15) . . ?
N2 P1 S2 117.33(17) . . ?
C18 O11 P6 119.5(3) . . ?
C13 O7 P4 129.2(4) . . ?
C15 O10 P5 119.7(3) . . ?
C8 O2 P1 126.8(3) . . ?
C12 O6 P3 122.9(3) . . ?
C16 O9 P5 127.6(4) . . ?
C17 O12 P6 127.1(4) . . ?
C14 O8 P4 120.7(3) . . ?
C9 O4 P2 127.7(3) . . ?
C10 O3 P2 121.7(3) . . ?
C11B O5 C11A 46.8(12) . . ?
C11B O5 P3 126.4(12) . . ?
C11A O5 P3 132.3(5) . . ?
C7 O1 P1 121.1(4) . . ?
C5 N9 H1A 120.0 . . ?
C5 N9 H1B 120.0 . . ?
H1A N9 H1B 120.0 . . ?
C4 N8 P4 129.6(4) . . ?
C1 N1 H7A 120.0 . . ?
C1 N1 H7B 120.0 . . ?
H7A N1 H7B 120.0 . . ?
C4 N7 H9A 120.0 . . ?
C4 N7 H9B 120.0 . . ?
H9A N7 H9B 120.0 . . ?
C6 N11 H11A 120.0 . . ?
C6 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C3 N6 P3 130.8(3) . . ?
C2 N3 H13A 120.0 . . ?
C2 N3 H13B 120.0 . . ?
H13A N3 H13B 120.0 . . ?
C3 N5 H24A 120.0 . . ?
C3 N5 H24B 120.0 . . ?
H24A N5 H24B 120.0 . . ?
C9 C24 H3 109.5 . . ?
C9 C24 H4 109.5 . . ?
H3 C24 H4 109.5 . . ?
C9 C24 H1C 109.5 . . ?
H3 C24 H1C 109.5 . . ?
H4 C24 H1C 109.5 . . ?
C7 C19 H2A 109.5 . . ?
C7 C19 H2B 109.5 . . ?
H2A C19 H2B 109.5 . . ?
C7 C19 H2C 109.5 . . ?
H2A C19 H2C 109.5 . . ?
H2B C19 H2C 109.5 . . ?
C14 C33 H4A 109.5 . . ?
C14 C33 H4B 109.5 . . ?
H4A C33 H4B 109.5 . . ?
C14 C33 H4C 109.5 . . ?
H4A C33 H4C 109.5 . . ?
H4B C33 H4C 109.5 . . ?
C18 C40 H5A 109.5 . . ?
C18 C40 H5B 109.5 . . ?
H5A C40 H5B 109.5 . . ?
C18 C40 H5C 109.5 . . ?
H5A C40 H5C 109.5 . . ?
H5B C40 H5C 109.5 . . ?
C50 C51 H6A 109.5 . . ?
C50 C51 H6B 109.5 . . ?
H6A C51 H6B 109.5 . . ?
C50 C51 H6C 109.5 . . ?
H6A C51 H6C 109.5 . . ?
H6B C51 H6C 109.5 . . ?
O14 C47 C46 121.1(9) . . ?
O14 C47 C48 122.2(9) . . ?
C46 C47 C48 116.6(8) . . ?
C53 C54 H8A 109.5 . . ?
C53 C54 H8B 109.5 . . ?
H8A C54 H8B 109.5 . . ?
C53 C54 H8C 109.5 . . ?
H8A C54 H8C 109.5 . . ?
H8B C54 H8C 109.5 . . ?
N8 C4 N7 118.6(4) . . ?
N8 C4 S7 125.7(4) . . ?
N7 C4 S7 115.7(3) . . ?
N12 C6 N11 119.3(4) . . ?
N12 C6 S11 125.1(4) . . ?
N11 C6 S11 115.5(3) . . ?
O8 C14 C34 107.9(6) . . ?
O8 C14 C33 106.1(5) . . ?
C34 C14 C33 113.2(6) . . ?
O8 C14 H11 109.8 . . ?
C34 C14 H11 109.8 . . ?
C33 C14 H11 109.8 . . ?
O9 C16 C35 106.6(6) . . ?
O9 C16 C36 108.3(5) . . ?
C35 C16 C36 112.7(6) . . ?
O9 C16 H12 109.7 . . ?
C35 C16 H12 109.7 . . ?
C36 C16 H12 109.7 . . ?
O5 C11A C27A 109.9(7) . . ?
O5 C11A C28A 112.0(6) . . ?
C27A C11A C28A 112.3(6) . . ?
O5 C11A H13 107.5 . . ?
C27A C11A H13 107.5 . . ?
C28A C11A H13 107.5 . . ?
O7 C13 C32 107.3(6) . . ?
O7 C13 C31 109.7(5) . . ?
C32 C13 C31 112.6(6) . . ?
O7 C13 H14 109.1 . . ?
C32 C13 H14 109.1 . . ?
C31 C13 H14 109.1 . . ?
N10 C5 N9 119.4(4) . . ?
N10 C5 S9 125.4(3) . . ?
N9 C5 S9 115.1(4) . . ?
O10 C15 C38 108.3(5) . . ?
O10 C15 C37 106.9(4) . . ?
C38 C15 C37 114.0(5) . . ?
O10 C15 H16 109.2 . . ?
C38 C15 H16 109.2 . . ?
C37 C15 H16 109.2 . . ?
C16 C36 H17A 109.5 . . ?
C16 C36 H17B 109.5 . . ?
H17A C36 H17B 109.5 . . ?
C16 C36 H17C 109.5 . . ?
H17A C36 H17C 109.5 . . ?
H17B C36 H17C 109.5 . . ?
C15 C37 H18A 109.5 . . ?
C15 C37 H18B 109.5 . . ?
H18A C37 H18B 109.5 . . ?
C15 C37 H18C 109.5 . . ?
H18A C37 H18C 109.5 . . ?
H18B C37 H18C 109.5 . . ?
N4 C2 N3 118.2(4) . . ?
N4 C2 S3 125.8(4) . . ?
N3 C2 S3 116.0(3) . . ?
C15 C38 H20A 109.5 . . ?
C15 C38 H20B 109.5 . . ?
H20A C38 H20B 109.5 . . ?
C15 C38 H20C 109.5 . . ?
H20A C38 H20C 109.5 . . ?
H20B C38 H20C 109.5 . . ?
N6 C3 N5 118.5(4) . . ?
N6 C3 S5 124.8(4) . . ?
N5 C3 S5 116.6(4) . . ?
C10 C26 H22A 109.5 . . ?
C10 C26 H22B 109.5 . . ?
H22A C26 H22B 109.5 . . ?
C10 C26 H22C 109.5 . . ?
H22A C26 H22C 109.5 . . ?
H22B C26 H22C 109.5 . . ?
O11 C18 C40 107.7(7) . . ?
O11 C18 C39 107.8(6) . . ?
C40 C18 C39 114.1(7) . . ?
O11 C18 H23 109.1 . . ?
C40 C18 H23 109.1 . . ?
C39 C18 H23 109.1 . . ?
C14 C34 H1 109.5 . . ?
C14 C34 H2 109.5 . . ?
H1 C34 H2 109.5 . . ?
C14 C34 H24C 109.5 . . ?
H1 C34 H24C 109.5 . . ?
H2 C34 H24C 109.5 . . ?
C13 C31 H25A 109.5 . . ?
C13 C31 H25B 109.5 . . ?
H25A C31 H25B 109.5 . . ?
C13 C31 H25C 109.5 . . ?
H25A C31 H25C 109.5 . . ?
H25B C31 H25C 109.5 . . ?
C13 C32 H26A 109.5 . . ?
C13 C32 H26B 109.5 . . ?
H26A C32 H26B 109.5 . . ?
C13 C32 H26C 109.5 . . ?
H26A C32 H26C 109.5 . . ?
H26B C32 H26C 109.5 . . ?
O12 C17 C42 110.5(7) . . ?
O12 C17 C41 107.0(8) . . ?
C42 C17 C41 112.1(8) . . ?
O12 C17 H27 109.1 . . ?
C42 C17 H27 109.1 . . ?
C41 C17 H27 109.1 . . ?
C12 C29 H28A 109.5 . . ?
C12 C29 H28B 109.5 . . ?
H28A C29 H28B 109.5 . . ?
C12 C29 H28C 109.5 . . ?
H28A C29 H28C 109.5 . . ?
H28B C29 H28C 109.5 . . ?
N2 C1 N1 118.4(4) . . ?
N2 C1 S1 125.2(4) . . ?
N1 C1 S1 116.3(4) . . ?
C12 C30 H31A 109.5 . . ?
C12 C30 H31B 109.5 . . ?
H31A C30 H31B 109.5 . . ?
C12 C30 H31C 109.5 . . ?
H31A C30 H31C 109.5 . . ?
H31B C30 H31C 109.5 . . ?
O6 C12 C29 106.0(5) . . ?
O6 C12 C30 108.5(6) . . ?
C29 C12 C30 112.2(5) . . ?
O6 C12 H32 110.0 . . ?
C29 C12 H32 110.0 . . ?
C30 C12 H32 110.0 . . ?
O2 C8 C21 108.1(4) . . ?
O2 C8 C22 105.9(5) . . ?
C21 C8 C22 110.8(7) . . ?
O2 C8 H33 110.6 . . ?
C21 C8 H33 110.6 . . ?
C22 C8 H33 110.6 . . ?
C8 C21 H34A 109.5 . . ?
C8 C21 H34B 109.5 . . ?
H34A C21 H34B 109.5 . . ?
C8 C21 H34C 109.5 . . ?
H34A C21 H34C 109.5 . . ?
H34B C21 H34C 109.5 . . ?
C16 C35 H35A 109.5 . . ?
C16 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C16 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C20 H36A 109.5 . . ?
C7 C20 H36B 109.5 . . ?
H36A C20 H36B 109.5 . . ?
C7 C20 H36C 109.5 . . ?
H36A C20 H36C 109.5 . . ?
H36B C20 H36C 109.5 . . ?
C26 C10 O3 109.6(5) . . ?
C26 C10 C25 114.6(6) . . ?
O3 C10 C25 106.9(5) . . ?
C26 C10 H37 108.5 . . ?
O3 C10 H37 108.5 . . ?
C25 C10 H37 108.5 . . ?
C18 C39 H38A 109.5 . . ?
C18 C39 H38B 109.5 . . ?
H38A C39 H38B 109.5 . . ?
C18 C39 H38C 109.5 . . ?
H38A C39 H38C 109.5 . . ?
H38B C39 H38C 109.5 . . ?
C9 C23 H39A 109.5 . . ?
C9 C23 H39B 109.5 . . ?
H39A C23 H39B 109.5 . . ?
C9 C23 H39C 109.5 . . ?
H39A C23 H39C 109.5 . . ?
H39B C23 H39C 109.5 . . ?
C17 C42 H40A 109.5 . . ?
C17 C42 H40B 109.5 . . ?
H40A C42 H40B 109.5 . . ?
C17 C42 H40C 109.5 . . ?
H40A C42 H40C 109.5 . . ?
H40B C42 H40C 109.5 . . ?
C17 C41 H41A 109.5 . . ?
C17 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C17 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C48 H42A 109.5 . . ?
C47 C48 H42B 109.5 . . ?
H42A C48 H42B 109.5 . . ?
C47 C48 H42C 109.5 . . ?
H42A C48 H42C 109.5 . . ?
H42B C48 H42C 109.5 . . ?
C47 C46 H43A 109.5 . . ?
C47 C46 H43B 109.5 . . ?
H43A C46 H43B 109.5 . . ?
C47 C46 H43C 109.5 . . ?
H43A C46 H43C 109.5 . . ?
H43B C46 H43C 109.5 . . ?
O16 C53 C52 120.3(8) . . ?
O16 C53 C54 123.5(7) . . ?
C52 C53 C54 116.3(7) . . ?
O15 C50 C49 120.9(8) . . ?
O15 C50 C51 121.0(7) . . ?
C49 C50 C51 118.1(7) . . ?
C50 C49 H46A 109.5 . . ?
C50 C49 H46B 109.5 . . ?
H46A C49 H46B 109.5 . . ?
C50 C49 H46C 109.5 . . ?
H46A C49 H46C 109.5 . . ?
H46B C49 H46C 109.5 . . ?
C53 C52 H47A 109.5 . . ?
C53 C52 H47B 109.5 . . ?
H47A C52 H47B 109.5 . . ?
C53 C52 H47C 109.5 . . ?
H47A C52 H47C 109.5 . . ?
H47B C52 H47C 109.5 . . ?
O4 C9 C24 108.1(5) . . ?
O4 C9 C23 104.8(7) . . ?
C24 C9 C23 112.1(7) . . ?
O4 C9 H48 110.6 . . ?
C24 C9 H48 110.6 . . ?
C23 C9 H48 110.6 . . ?
O1 C7 C19 108.4(6) . . ?
O1 C7 C20 107.8(7) . . ?
C19 C7 C20 118.7(7) . . ?
O1 C7 H50 107.2 . . ?
C19 C7 H50 107.2 . . ?
C20 C7 H50 107.2 . . ?
C10 C25 H52A 109.5 . . ?
C10 C25 H52B 109.5 . . ?
H52A C25 H52B 109.5 . . ?
C10 C25 H52C 109.5 . . ?
H52A C25 H52C 109.5 . . ?
H52B C25 H52C 109.5 . . ?
C8 C22 H56A 109.5 . . ?
C8 C22 H56B 109.5 . . ?
H56A C22 H56B 109.5 . . ?
C8 C22 H56C 109.5 . . ?
H56A C22 H56C 109.5 . . ?
H56B C22 H56C 109.5 . . ?
C44 C45 H10A 109.5 . . ?
C44 C45 H10B 109.5 . . ?
H10A C45 H10B 109.5 . . ?
C44 C45 H10C 109.5 . . ?
H10A C45 H10C 109.5 . . ?
H10B C45 H10C 109.5 . . ?
C44 C43 H10D 109.5 . . ?
C44 C43 H10E 109.5 . . ?
H10D C43 H10E 109.5 . . ?
C44 C43 H10F 109.5 . . ?
H10D C43 H10F 109.5 . . ?
H10E C43 H10F 109.5 . . ?
O13 C44 C45 125.2(17) . . ?
O13 C44 C43 118.0(16) . . ?
C45 C44 C43 115.8(16) . . ?
O5 C11B C28B 117(2) . . ?
O5 C11B C27B 86(2) . . ?
C28B C11B C27B 118(3) . . ?
O5 C11B H13C 111.2 . . ?
C28B C11B H13C 111.2 . . ?
C27B C11B H13C 111.2 . . ?
C11B C28B H3B1 109.5 . . ?
C11B C28B H3B2 109.5 . . ?
H3B1 C28B H3B2 109.5 . . ?
C11B C28B H3B3 109.5 . . ?
H3B1 C28B H3B3 109.5 . . ?
H3B2 C28B H3B3 109.5 . . ?
C11B C27B H29D 109.5 . . ?
C11B C27B H29E 109.5 . . ?
H29D C27B H29E 109.5 . . ?
C11B C27B H29F 109.5 . . ?
H29D C27B H29F 109.5 . . ?
H29E C27B H29F 109.5 . . ?
C5 N10 P5 128.5(3) . . ?
C2 N4 P2 129.8(4) . . ?
C6 N12 P6 128.0(3) . . ?
C1 N2 P1 126.8(3) . . ?
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
Cu2 S5 2.2023(13) . ?
Cu2 S3 2.2222(13) . ?
Cu2 S4 2.2259(14) . ?
Cu6 S12 2.2627(13) . ?
Cu6 S11 2.2939(13) . ?
Cu6 S7 2.3452(13) . ?
Cu6 S9 2.4821(14) 2_667 ?
Cu6 Cu5 2.7888(9) 2_667 ?
Cu6 Cu4 2.8167(9) 2_667 ?
Cu4 S8 2.2526(13) . ?
Cu4 S7 2.2773(13) . ?
Cu4 S9 2.3141(13) . ?
Cu4 S11 2.5303(15) 2_667 ?
Cu4 Cu6 2.8167(9) 2_667 ?
Cu4 Cu5 2.9092(9) 2_667 ?
Cu3 S1 2.1962(14) . ?
Cu3 S5 2.2200(13) . ?
Cu3 S6 2.2264(15) . ?
Cu5 S10 2.2558(13) . ?
Cu5 S9 2.2903(13) . ?
Cu5 S11 2.3284(13) . ?
Cu5 S7 2.4934(15) 2_667 ?
Cu5 Cu6 2.7888(9) 2_667 ?
Cu5 Cu4 2.9092(9) 2_667 ?
Cu1 S3 2.2163(13) . ?
Cu1 S1 2.2182(14) . ?
Cu1 S2 2.2525(15) . ?
S3 C2 1.762(5) . ?
S7 C4 1.754(5) . ?
S7 Cu5 2.4934(15) 2_667 ?
S5 C3 1.766(5) . ?
S9 C5 1.758(5) . ?
S9 Cu6 2.4821(14) 2_667 ?
S8 P4 1.9760(19) . ?
S12 P6 1.9782(19) . ?
S10 P5 1.9840(18) . ?
S11 C6 1.758(5) . ?
S11 Cu4 2.5303(15) 2_667 ?
S4 P2 1.9923(18) . ?
S1 C1 1.764(5) . ?
S6 P3 1.981(2) . ?
S2 P1 1.9969(19) . ?
P4 O7 1.559(4) . ?
P4 O8 1.582(4) . ?
P4 N8 1.618(4) . ?
P2 O3 1.569(4) . ?
P2 O4 1.570(4) . ?
P2 N4 1.610(4) . ?
P5 O9 1.574(4) . ?
P5 O10 1.577(3) . ?
P5 N10 1.614(4) . ?
P3 O6 1.573(3) . ?
P3 O5 1.586(5) . ?
P3 N6 1.608(4) . ?
P6 O12 1.578(4) . ?
P6 O11 1.583(4) . ?
P6 N12 1.616(4) . ?
P1 O1 1.555(4) . ?
P1 O2 1.575(4) . ?
P1 N2 1.603(4) . ?
O11 C18 1.468(6) . ?
O7 C13 1.456(7) . ?
O10 C15 1.472(6) . ?
O2 C8 1.462(6) . ?
O6 C12 1.467(6) . ?
O9 C16 1.453(6) . ?
O12 C17 1.439(7) . ?
O8 C14 1.478(6) . ?
O14 C47 1.207(8) . ?
O16 C53 1.194(8) . ?
O15 C50 1.226(9) . ?
O4 C9 1.457(7) . ?
O3 C10 1.479(6) . ?
O5 C11B 1.342(17) . ?
O5 C11A 1.395(8) . ?
O1 C7 1.463(7) . ?
N9 C5 1.328(6) . ?
N9 H1A 0.8800 . ?
N9 H1B 0.8800 . ?
N8 C4 1.313(6) . ?
N1 C1 1.334(6) . ?
N1 H7A 0.8800 . ?
N1 H7B 0.8800 . ?
N7 C4 1.323(6) . ?
N7 H9A 0.8800 . ?
N7 H9B 0.8800 . ?
N11 C6 1.329(6) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N6 C3 1.315(6) . ?
N3 C2 1.331(6) . ?
N3 H13A 0.8800 . ?
N3 H13B 0.8800 . ?
N5 C3 1.318(6) . ?
N5 H24A 0.8800 . ?
N5 H24B 0.8800 . ?
C24 C9 1.500(10) . ?
C24 H3 0.9800 . ?
C24 H4 0.9800 . ?
C24 H1C 0.9800 . ?
C19 C7 1.464(10) . ?
C19 H2A 0.9800 . ?
C19 H2B 0.9800 . ?
C19 H2C 0.9800 . ?
C27A C11A 1.490(11) . ?
C27A H3A 0.9800 . ?
C27A H3B 0.9800 . ?
C27A H3C 0.9800 . ?
C33 C14 1.498(10) . ?
C33 H4A 0.9800 . ?
C33 H4B 0.9800 . ?
C33 H4C 0.9800 . ?
C40 C18 1.487(12) . ?
C40 H5A 0.9800 . ?
C40 H5B 0.9800 . ?
C40 H5C 0.9800 . ?
C51 C50 1.480(11) . ?
C51 H6A 0.9800 . ?
C51 H6B 0.9800 . ?
C51 H6C 0.9800 . ?
C47 C46 1.451(12) . ?
C47 C48 1.470(11) . ?
C54 C53 1.494(10) . ?
C54 H8A 0.9800 . ?
C54 H8B 0.9800 . ?
C54 H8C 0.9800 . ?
C6 N12 1.316(6) . ?
C14 C34 1.494(10) . ?
C14 H11 1.0000 . ?
C16 C35 1.489(11) . ?
C16 C36 1.492(9) . ?
C16 H12 1.0000 . ?
C11A C28A 1.511(11) . ?
C11A H13 1.0000 . ?
C13 C32 1.492(10) . ?
C13 C31 1.506(9) . ?
C13 H14 1.0000 . ?
C5 N10 1.316(6) . ?
C15 C38 1.486(8) . ?
C15 C37 1.496(8) . ?
C15 H16 1.0000 . ?
C36 H17A 0.9800 . ?
C36 H17B 0.9800 . ?
C36 H17C 0.9800 . ?
C37 H18A 0.9800 . ?
C37 H18B 0.9800 . ?
C37 H18C 0.9800 . ?
C2 N4 1.316(6) . ?
C38 H20A 0.9800 . ?
C38 H20B 0.9800 . ?
C38 H20C 0.9800 . ?
C26 C10 1.461(9) . ?
C26 H22A 0.9800 . ?
C26 H22B 0.9800 . ?
C26 H22C 0.9800 . ?
C18 C39 1.490(12) . ?
C18 H23 1.0000 . ?
C34 H1 0.9800 . ?
C34 H2 0.9800 . ?
C34 H24C 0.9800 . ?
C31 H25A 0.9800 . ?
C31 H25B 0.9800 . ?
C31 H25C 0.9800 . ?
C32 H26A 0.9800 . ?
C32 H26B 0.9800 . ?
C32 H26C 0.9800 . ?
C17 C42 1.447(12) . ?
C17 C41 1.487(13) . ?
C17 H27 1.0000 . ?
C29 C12 1.492(9) . ?
C29 H28A 0.9800 . ?
C29 H28B 0.9800 . ?
C29 H28C 0.9800 . ?
C28A H29A 0.9800 . ?
C28A H29B 0.9800 . ?
C28A H29C 0.9800 . ?
C1 N2 1.315(6) . ?
C30 C12 1.494(10) . ?
C30 H31A 0.9800 . ?
C30 H31B 0.9800 . ?
C30 H31C 0.9800 . ?
C12 H32 1.0000 . ?
C8 C21 1.468(8) . ?
C8 C22 1.491(9) . ?
C8 H33 1.0000 . ?
C21 H34A 0.9800 . ?
C21 H34B 0.9800 . ?
C21 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C20 C7 1.476(11) . ?
C20 H36A 0.9800 . ?
C20 H36B 0.9800 . ?
C20 H36C 0.9800 . ?
C10 C25 1.497(9) . ?
C10 H37 1.0000 . ?
C39 H38A 0.9800 . ?
C39 H38B 0.9800 . ?
C39 H38C 0.9800 . ?
C23 C9 1.522(11) . ?
C23 H39A 0.9800 . ?
C23 H39B 0.9800 . ?
C23 H39C 0.9800 . ?
C42 H40A 0.9800 . ?
C42 H40B 0.9800 . ?
C42 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C48 H42A 0.9800 . ?
C48 H42B 0.9800 . ?
C48 H42C 0.9800 . ?
C46 H43A 0.9800 . ?
C46 H43B 0.9800 . ?
C46 H43C 0.9800 . ?
C53 C52 1.467(10) . ?
C50 C49 1.475(10) . ?
C49 H46A 0.9800 . ?
C49 H46B 0.9800 . ?
C49 H46C 0.9800 . ?
C52 H47A 0.9800 . ?
C52 H47B 0.9800 . ?
C52 H47C 0.9800 . ?
C9 H48 1.0000 . ?
C7 H50 1.0000 . ?
C25 H52A 0.9800 . ?
C25 H52B 0.9800 . ?
C25 H52C 0.9800 . ?
C22 H56A 0.9800 . ?
C22 H56B 0.9800 . ?
C22 H56C 0.9800 . ?
O13 C44 1.168(15) . ?
C45 C44 1.443(15) . ?
C45 H10A 0.9800 . ?
C45 H10B 0.9800 . ?
C45 H10C 0.9800 . ?
C43 C44 1.494(15) . ?
C43 H10D 0.9800 . ?
C43 H10E 0.9800 . ?
C43 H10F 0.9800 . ?
C11B C28B 1.37(4) . ?
C11B C27B 1.50(5) . ?
C11B H13C 1.0000 . ?
C28B H3B1 0.9800 . ?
C28B H3B2 0.9800 . ?
C28B H3B3 0.9800 . ?
C27B H29D 0.9800 . ?
C27B H29E 0.9800 . ?
C27B H29F 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Cu1 S3 C2 -164.88(18) . . . . ?
S2 Cu1 S3 C2 14.2(2) . . . . ?
S1 Cu1 S3 Cu2 -48.78(8) . . . . ?
S2 Cu1 S3 Cu2 130.29(7) . . . . ?
S5 Cu2 S3 C2 167.82(17) . . . . ?
S4 Cu2 S3 C2 -10.71(18) . . . . ?
S5 Cu2 S3 Cu1 50.59(8) . . . . ?
S4 Cu2 S3 Cu1 -127.94(6) . . . . ?
S8 Cu4 S7 C4 -14.0(2) . . . . ?
S9 Cu4 S7 C4 -148.75(19) . . . . ?
S11 Cu4 S7 C4 103.37(19) 2_667 . . . ?
Cu6 Cu4 S7 C4 155.82(19) 2_667 . . . ?
Cu5 Cu4 S7 C4 90.11(19) 2_667 . . . ?
S8 Cu4 S7 Cu6 -160.56(6) . . . . ?
S9 Cu4 S7 Cu6 64.68(7) . . . . ?
S11 Cu4 S7 Cu6 -43.20(7) 2_667 . . . ?
Cu6 Cu4 S7 Cu6 9.26(8) 2_667 . . . ?
Cu5 Cu4 S7 Cu6 -56.45(5) 2_667 . . . ?
S8 Cu4 S7 Cu5 -104.10(5) . . . 2_667 ?
S9 Cu4 S7 Cu5 121.14(4) . . . 2_667 ?
S11 Cu4 S7 Cu5 13.26(4) 2_667 . . 2_667 ?
Cu6 Cu4 S7 Cu5 65.72(4) 2_667 . . 2_667 ?
S12 Cu6 S7 C4 31.6(2) . . . . ?
S11 Cu6 S7 C4 152.0(2) . . . . ?
S9 Cu6 S7 C4 -97.7(2) 2_667 . . . ?
Cu5 Cu6 S7 C4 -84.0(2) 2_667 . . . ?
Cu4 Cu6 S7 C4 -152.2(2) 2_667 . . . ?
S12 Cu6 S7 Cu4 174.35(6) . . . . ?
S11 Cu6 S7 Cu4 -65.20(7) . . . . ?
S9 Cu6 S7 Cu4 45.06(7) 2_667 . . . ?
Cu5 Cu6 S7 Cu4 58.76(6) 2_667 . . . ?
Cu4 Cu6 S7 Cu4 -9.44(9) 2_667 . . . ?
S12 Cu6 S7 Cu5 115.59(6) . . . 2_667 ?
S11 Cu6 S7 Cu5 -123.96(4) . . . 2_667 ?
S9 Cu6 S7 Cu5 -13.70(4) 2_667 . . 2_667 ?
Cu4 Cu6 S7 Cu5 -68.20(4) 2_667 . . 2_667 ?
S3 Cu2 S5 C3 -168.00(18) . . . . ?
S4 Cu2 S5 C3 10.3(2) . . . . ?
S3 Cu2 S5 Cu3 -52.63(8) . . . . ?
S4 Cu2 S5 Cu3 125.64(7) . . . . ?
S1 Cu3 S5 C3 173.67(18) . . . . ?
S6 Cu3 S5 C3 -7.71(19) . . . . ?
S1 Cu3 S5 Cu2 54.02(8) . . . . ?
S6 Cu3 S5 Cu2 -127.36(7) . . . . ?
S10 Cu5 S9 C5 -17.4(2) . . . . ?
S11 Cu5 S9 C5 -151.19(19) . . . . ?
S7 Cu5 S9 C5 102.28(19) 2_667 . . . ?
Cu6 Cu5 S9 C5 88.23(19) 2_667 . . . ?
Cu4 Cu5 S9 C5 154.95(18) 2_667 . . . ?
S10 Cu5 S9 Cu4 -160.89(6) . . . . ?
S11 Cu5 S9 Cu4 65.36(7) . . . . ?
S7 Cu5 S9 Cu4 -41.18(7) 2_667 . . . ?
Cu6 Cu5 S9 Cu4 -55.23(5) 2_667 . . . ?
Cu4 Cu5 S9 Cu4 11.50(8) 2_667 . . . ?
S10 Cu5 S9 Cu6 -105.66(5) . . . 2_667 ?
S11 Cu5 S9 Cu6 120.59(4) . . . 2_667 ?
S7 Cu5 S9 Cu6 14.05(4) 2_667 . . 2_667 ?
Cu4 Cu5 S9 Cu6 66.72(4) 2_667 . . 2_667 ?
S8 Cu4 S9 C5 29.2(2) . . . . ?
S7 Cu4 S9 C5 153.7(2) . . . . ?
S11 Cu4 S9 C5 -99.4(2) 2_667 . . . ?
Cu6 Cu4 S9 C5 -85.7(2) 2_667 . . . ?
Cu5 Cu4 S9 C5 -152.1(2) 2_667 . . . ?
S8 Cu4 S9 Cu5 169.85(6) . . . . ?
S7 Cu4 S9 Cu5 -65.61(7) . . . . ?
S11 Cu4 S9 Cu5 41.24(7) 2_667 . . . ?
Cu6 Cu4 S9 Cu5 55.02(5) 2_667 . . . ?
Cu5 Cu4 S9 Cu5 -11.38(8) 2_667 . . . ?
S8 Cu4 S9 Cu6 114.83(6) . . . 2_667 ?
S7 Cu4 S9 Cu6 -120.63(4) . . . 2_667 ?
S11 Cu4 S9 Cu6 -13.77(4) 2_667 . . 2_667 ?
Cu5 Cu4 S9 Cu6 -66.39(4) 2_667 . . 2_667 ?
S7 Cu4 S8 P4 -15.05(8) . . . . ?
S9 Cu4 S8 P4 102.57(8) . . . . ?
S11 Cu4 S8 P4 -129.96(6) 2_667 . . . ?
Cu6 Cu4 S8 P4 176.21(5) 2_667 . . . ?
Cu5 Cu4 S8 P4 -76.27(7) 2_667 . . . ?
S11 Cu6 S12 P6 -12.48(8) . . . . ?
S7 Cu6 S12 P6 100.73(8) . . . . ?
S9 Cu6 S12 P6 -130.72(6) 2_667 . . . ?
Cu5 Cu6 S12 P6 174.53(5) 2_667 . . . ?
Cu4 Cu6 S12 P6 -75.74(7) 2_667 . . . ?
S9 Cu5 S10 P5 -11.79(8) . . . . ?
S11 Cu5 S10 P5 102.64(8) . . . . ?
S7 Cu5 S10 P5 -130.78(7) 2_667 . . . ?
Cu6 Cu5 S10 P5 -74.35(7) 2_667 . . . ?
Cu4 Cu5 S10 P5 176.63(5) 2_667 . . . ?
S12 Cu6 S11 C6 -17.30(19) . . . . ?
S7 Cu6 S11 C6 -149.21(18) . . . . ?
S9 Cu6 S11 C6 101.44(18) 2_667 . . . ?
Cu5 Cu6 S11 C6 156.23(17) 2_667 . . . ?
Cu4 Cu6 S11 C6 87.33(18) 2_667 . . . ?
S12 Cu6 S11 Cu5 -161.98(6) . . . . ?
S7 Cu6 S11 Cu5 66.11(7) . . . . ?
S9 Cu6 S11 Cu5 -43.24(7) 2_667 . . . ?
Cu5 Cu6 S11 Cu5 11.55(8) 2_667 . . . ?
Cu4 Cu6 S11 Cu5 -57.35(5) 2_667 . . . ?
S12 Cu6 S11 Cu4 -104.63(5) . . . 2_667 ?
S7 Cu6 S11 Cu4 123.46(4) . . . 2_667 ?
S9 Cu6 S11 Cu4 14.11(4) 2_667 . . 2_667 ?
Cu5 Cu6 S11 Cu4 68.90(4) 2_667 . . 2_667 ?
S10 Cu5 S11 C6 30.2(2) . . . . ?
S9 Cu5 S11 C6 151.45(19) . . . . ?
S7 Cu5 S11 C6 -98.45(19) 2_667 . . . ?
Cu6 Cu5 S11 C6 -152.95(19) 2_667 . . . ?
Cu4 Cu5 S11 C6 -85.41(19) 2_667 . . . ?
S10 Cu5 S11 Cu6 171.89(6) . . . . ?
S9 Cu5 S11 Cu6 -66.85(7) . . . . ?
S7 Cu5 S11 Cu6 43.25(7) 2_667 . . . ?
Cu6 Cu5 S11 Cu6 -11.24(8) 2_667 . . . ?
Cu4 Cu5 S11 Cu6 56.29(5) 2_667 . . . ?
S10 Cu5 S11 Cu4 115.60(6) . . . 2_667 ?
S9 Cu5 S11 Cu4 -123.14(4) . . . 2_667 ?
S7 Cu5 S11 Cu4 -13.04(4) 2_667 . . 2_667 ?
Cu6 Cu5 S11 Cu4 -67.54(4) 2_667 . . 2_667 ?
S5 Cu2 S4 P2 158.46(7) . . . . ?
S3 Cu2 S4 P2 -23.30(8) . . . . ?
S5 Cu3 S1 C1 -165.69(18) . . . . ?
S6 Cu3 S1 C1 15.9(2) . . . . ?
S5 Cu3 S1 Cu1 -49.96(8) . . . . ?
S6 Cu3 S1 Cu1 131.60(7) . . . . ?
S3 Cu1 S1 C1 165.10(17) . . . . ?
S2 Cu1 S1 C1 -14.10(19) . . . . ?
S3 Cu1 S1 Cu3 47.27(8) . . . . ?
S2 Cu1 S1 Cu3 -131.92(7) . . . . ?
S1 Cu3 S6 P3 149.32(7) . . . . ?
S5 Cu3 S6 P3 -29.14(9) . . . . ?
S3 Cu1 S2 P1 157.06(7) . . . . ?
S1 Cu1 S2 P1 -23.84(9) . . . . ?
Cu4 S8 P4 O7 -81.39(17) . . . . ?
Cu4 S8 P4 O8 163.64(17) . . . . ?
Cu4 S8 P4 N8 49.7(2) . . . . ?
Cu2 S4 P2 O3 -67.93(16) . . . . ?
Cu2 S4 P2 O4 176.85(16) . . . . ?
Cu2 S4 P2 N4 56.40(19) . . . . ?
Cu5 S10 P5 O9 -83.04(17) . . . . ?
Cu5 S10 P5 O10 163.30(15) . . . . ?
Cu5 S10 P5 N10 48.8(2) . . . . ?
Cu3 S6 P3 O6 173.64(15) . . . . ?
Cu3 S6 P3 O5 -74.04(18) . . . . ?
Cu3 S6 P3 N6 58.9(2) . . . . ?
Cu6 S12 P6 O12 -80.20(18) . . . . ?
Cu6 S12 P6 O11 165.95(16) . . . . ?
Cu6 S12 P6 N12 50.61(19) . . . . ?
Cu1 S2 P1 O1 -61.32(17) . . . . ?
Cu1 S2 P1 O2 -176.40(16) . . . . ?
Cu1 S2 P1 N2 62.82(19) . . . . ?
O12 P6 O11 C18 -64.5(5) . . . . ?
N12 P6 O11 C18 -175.3(5) . . . . ?
S12 P6 O11 C18 55.9(5) . . . . ?
O8 P4 O7 C13 137.4(5) . . . . ?
N8 P4 O7 C13 -119.0(5) . . . . ?
S8 P4 O7 C13 18.5(5) . . . . ?
O9 P5 O10 C15 -63.9(4) . . . . ?
N10 P5 O10 C15 -175.9(4) . . . . ?
S10 P5 O10 C15 56.0(4) . . . . ?
O1 P1 O2 C8 -143.6(4) . . . . ?
N2 P1 O2 C8 105.8(4) . . . . ?
S2 P1 O2 C8 -21.9(4) . . . . ?
O5 P3 O6 C12 -74.0(5) . . . . ?
N6 P3 O6 C12 170.2(4) . . . . ?
S6 P3 O6 C12 44.8(5) . . . . ?
O10 P5 O9 C16 146.9(4) . . . . ?
N10 P5 O9 C16 -108.7(5) . . . . ?
S10 P5 O9 C16 29.1(5) . . . . ?
O11 P6 O12 C17 142.9(5) . . . . ?
N12 P6 O12 C17 -113.0(6) . . . . ?
S12 P6 O12 C17 24.4(6) . . . . ?
O7 P4 O8 C14 -61.6(5) . . . . ?
N8 P4 O8 C14 -172.9(5) . . . . ?
S8 P4 O8 C14 59.0(5) . . . . ?
O3 P2 O4 C9 -138.5(4) . . . . ?
N4 P2 O4 C9 111.7(5) . . . . ?
S4 P2 O4 C9 -17.2(5) . . . . ?
O4 P2 O3 C10 61.0(4) . . . . ?
N4 P2 O3 C10 170.2(4) . . . . ?
S4 P2 O3 C10 -58.2(4) . . . . ?
O6 P3 O5 C11B -116.8(15) . . . . ?
N6 P3 O5 C11B -10.6(15) . . . . ?
S6 P3 O5 C11B 125.0(15) . . . . ?
O6 P3 O5 C11A -178.2(6) . . . . ?
N6 P3 O5 C11A -72.0(6) . . . . ?
S6 P3 O5 C11A 63.6(6) . . . . ?
O2 P1 O1 C7 73.3(5) . . . . ?
N2 P1 O1 C7 -176.5(4) . . . . ?
S2 P1 O1 C7 -46.3(5) . . . . ?
O7 P4 N8 C4 73.1(5) . . . . ?
O8 P4 N8 C4 -179.5(5) . . . . ?
S8 P4 N8 C4 -59.8(6) . . . . ?
O6 P3 N6 C3 -170.6(5) . . . . ?
O5 P3 N6 C3 82.4(6) . . . . ?
S6 P3 N6 C3 -50.1(6) . . . . ?
P4 N8 C4 N7 -166.4(4) . . . . ?
P4 N8 C4 S7 11.3(8) . . . . ?
Cu4 S7 C4 N8 22.3(5) . . . . ?
Cu6 S7 C4 N8 168.3(4) . . . . ?
Cu5 S7 C4 N8 98.2(5) 2_667 . . . ?
Cu4 S7 C4 N7 -159.8(4) . . . . ?
Cu6 S7 C4 N7 -13.9(5) . . . . ?
Cu5 S7 C4 N7 -84.0(4) 2_667 . . . ?
Cu6 S11 C6 N12 22.6(5) . . . . ?
Cu5 S11 C6 N12 167.5(4) . . . . ?
Cu4 S11 C6 N12 94.2(4) 2_667 . . . ?
Cu6 S11 C6 N11 -158.5(3) . . . . ?
Cu5 S11 C6 N11 -13.7(4) . . . . ?
Cu4 S11 C6 N11 -87.0(4) 2_667 . . . ?
P4 O8 C14 C34 -118.0(5) . . . . ?
P4 O8 C14 C33 120.3(6) . . . . ?
P5 O9 C16 C35 134.5(5) . . . . ?
P5 O9 C16 C36 -104.0(6) . . . . ?
C11B O5 C11A C27A 122.2(17) . . . . ?
P3 O5 C11A C27A -133.5(6) . . . . ?
C11B O5 C11A C28A -3.4(16) . . . . ?
P3 O5 C11A C28A 100.9(7) . . . . ?
P4 O7 C13 C32 144.5(5) . . . . ?
P4 O7 C13 C31 -92.8(6) . . . . ?
Cu5 S9 C5 N10 22.6(5) . . . . ?
Cu4 S9 C5 N10 166.5(4) . . . . ?
Cu6 S9 C5 N10 94.5(5) 2_667 . . . ?
Cu5 S9 C5 N9 -158.9(3) . . . . ?
Cu4 S9 C5 N9 -14.9(5) . . . . ?
Cu6 S9 C5 N9 -86.9(4) 2_667 . . . ?
P5 O10 C15 C38 -118.0(4) . . . . ?
P5 O10 C15 C37 118.7(4) . . . . ?
Cu1 S3 C2 N4 149.5(4) . . . . ?
Cu2 S3 C2 N4 30.6(5) . . . . ?
Cu1 S3 C2 N3 -33.1(4) . . . . ?
Cu2 S3 C2 N3 -151.9(3) . . . . ?
P3 N6 C3 N5 169.7(4) . . . . ?
P3 N6 C3 S5 -13.3(8) . . . . ?
Cu2 S5 C3 N6 154.8(4) . . . . ?
Cu3 S5 C3 N6 36.5(5) . . . . ?
Cu2 S5 C3 N5 -28.2(5) . . . . ?
Cu3 S5 C3 N5 -146.5(4) . . . . ?
P6 O11 C18 C40 -119.4(5) . . . . ?
P6 O11 C18 C39 117.1(6) . . . . ?
P6 O12 C17 C42 -103.7(8) . . . . ?
P6 O12 C17 C41 134.0(6) . . . . ?
Cu3 S1 C1 N2 152.1(4) . . . . ?
Cu1 S1 C1 N2 35.2(5) . . . . ?
Cu3 S1 C1 N1 -30.0(4) . . . . ?
Cu1 S1 C1 N1 -146.9(4) . . . . ?
P3 O6 C12 C29 -129.9(5) . . . . ?
P3 O6 C12 C30 109.3(5) . . . . ?
P1 O2 C8 C21 -108.1(6) . . . . ?
P1 O2 C8 C22 133.2(6) . . . . ?
P2 O3 C10 C26 118.8(5) . . . . ?
P2 O3 C10 C25 -116.5(6) . . . . ?
P2 O4 C9 C24 -105.2(6) . . . . ?
P2 O4 C9 C23 135.0(6) . . . . ?
P1 O1 C7 C19 -112.5(7) . . . . ?
P1 O1 C7 C20 117.8(7) . . . . ?
C11A O5 C11B C28B -4.3(15) . . . . ?
P3 O5 C11B C28B -121(2) . . . . ?
C11A O5 C11B C27B -124(3) . . . . ?
P3 O5 C11B C27B 118.9(19) . . . . ?
N9 C5 N10 P5 -163.8(4) . . . . ?
S9 C5 N10 P5 14.7(7) . . . . ?
O9 P5 N10 C5 71.1(5) . . . . ?
O10 P5 N10 C5 178.0(5) . . . . ?
S10 P5 N10 C5 -62.2(5) . . . . ?
N3 C2 N4 P2 -178.9(4) . . . . ?
S3 C2 N4 P2 -1.5(7) . . . . ?
O3 P2 N4 C2 71.6(5) . . . . ?
O4 P2 N4 C2 -179.9(5) . . . . ?
S4 P2 N4 C2 -56.6(5) . . . . ?
N11 C6 N12 P6 -163.9(4) . . . . ?
S11 C6 N12 P6 14.8(7) . . . . ?
O12 P6 N12 C6 68.8(5) . . . . ?
O11 P6 N12 C6 175.2(5) . . . . ?
S12 P6 N12 C6 -64.1(5) . . . . ?
N1 C1 N2 P1 -179.2(4) . . . . ?
S1 C1 N2 P1 -1.4(7) . . . . ?
O1 P1 N2 C1 64.3(5) . . . . ?
O2 P1 N2 C1 172.8(4) . . . . ?
S2 P1 N2 C1 -63.6(5) . . . . ?
