#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:25:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180261 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/47/7114761.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_7114761
loop_
_publ_author_name
'Wallbank, Andrew I.'
'Corrigan, John F.'
_publ_section_title
;
 1,1′-Bis(trimethylsilylseleno)ferrocene in cluster synthesis: a
 redox active surface on a copper--selenide core
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              377
_journal_paper_doi               10.1039/b010023o
_journal_year                    2001
_chemical_formula_sum            'C100 H100 Cu8 Fe4 O P4 Se8'
_chemical_formula_weight         2805.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL 5.10'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0514(13)
_cell_length_b                   15.5641(8)
_cell_length_c                   28.0415(15)
_cell_measurement_temperature    223(2)
_cell_volume                     9971.8(9)
_computing_molecular_graphics    'SCHAKAL 99'
_computing_structure_refinement  'SHELXTL 5.10'
_computing_structure_solution    'SHELXTL 5.10'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59974
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    5.261
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          '0.3 mm'
_exptl_crystal_size_min          '0.2 mm'
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         23541
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                12918
_reflns_number_total             23541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010023o.txt
_cod_data_source_block           cor2m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7114761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Se1 Se 0.29373(3) 0.02930(4) 0.71371(3) 0.03795(17) Uani 1 1 d . . .
Se2 Se 0.29270(3) 0.28053(4) 0.67803(2) 0.03034(15) Uani 1 1 d . . .
Se3 Se 0.18612(3) 0.45718(4) 0.70158(2) 0.03206(16) Uani 1 1 d . . .
Se4 Se 0.14157(3) 0.20308(4) 0.68168(2) 0.03287(16) Uani 1 1 d . . .
Cu1 Cu 0.33843(4) 0.04866(5) 0.80282(3) 0.0445(2) Uani 1 1 d . . .
Cu2 Cu 0.24299(4) 0.16094(5) 0.69710(3) 0.0378(2) Uani 1 1 d . . .
Cu3 Cu 0.27874(4) 0.43351(5) 0.68833(3) 0.0352(2) Uani 1 1 d . . .
Cu4 Cu 0.31296(4) 0.31857(5) 0.76461(3) 0.0361(2) Uani 1 1 d . . .
Fe1 Fe 0.40526(4) 0.13643(6) 0.67002(4) 0.0399(2) Uani 1 1 d . . .
Fe2 Fe 0.08959(4) 0.36163(6) 0.58518(4) 0.0363(2) Uani 1 1 d . . .
P1 P 0.38556(10) -0.03372(12) 0.86774(8) 0.0494(5) Uani 1 1 d . . .
P2 P 0.33316(8) 0.51335(11) 0.65492(6) 0.0339(4) Uani 1 1 d . . .
C1 C 0.3571(4) 0.0366(4) 0.6867(3) 0.049(2) Uani 1 1 d . . .
C2 C 0.3525(4) 0.0361(5) 0.6352(3) 0.065(3) Uani 1 1 d . . .
H2 H 0.3180 0.0408 0.6079 0.078 Uiso 1 1 calc R . .
C3 C 0.4110(5) 0.0269(5) 0.6329(4) 0.078(3) Uani 1 1 d . . .
H3 H 0.4212 0.0227 0.6033 0.094 Uiso 1 1 calc R . .
C4 C 0.4504(5) 0.0253(5) 0.6820(5) 0.088(4) Uani 1 1 d . . .
H4 H 0.4914 0.0219 0.6907 0.106 Uiso 1 1 calc R . .
C5 C 0.4174(4) 0.0296(5) 0.7160(4) 0.073(3) Uani 1 1 d . . .
H5 H 0.4323 0.0282 0.7513 0.087 Uiso 1 1 calc R . .
C6 C 0.3688(3) 0.2550(4) 0.6751(2) 0.0338(15) Uani 1 1 d . . .
C7 C 0.3826(3) 0.2465(4) 0.6293(3) 0.0405(17) Uani 1 1 d . . .
H7 H 0.3558 0.2506 0.5968 0.049 Uiso 1 1 calc R . .
C8 C 0.4428(3) 0.2309(4) 0.6409(3) 0.0441(18) Uani 1 1 d . . .
H8 H 0.4630 0.2228 0.6174 0.053 Uiso 1 1 calc R . .
C9 C 0.4680(3) 0.2294(5) 0.6935(3) 0.055(2) Uani 1 1 d . . .
H9 H 0.5078 0.2208 0.7112 0.066 Uiso 1 1 calc R . .
C10 C 0.4227(3) 0.2432(5) 0.7151(3) 0.0461(19) Uani 1 1 d . . .
H10 H 0.4271 0.2444 0.7496 0.055 Uiso 1 1 calc R . .
C11 C 0.1247(3) 0.4546(4) 0.6385(2) 0.0351(16) Uani 1 1 d . . .
C12 C 0.1288(3) 0.4796(4) 0.5917(3) 0.048(2) Uani 1 1 d . . .
H12 H 0.1636 0.4924 0.5847 0.058 Uiso 1 1 calc R . .
C13 C 0.0723(4) 0.4823(5) 0.5571(3) 0.066(3) Uani 1 1 d . . .
H13 H 0.0628 0.4973 0.5230 0.079 Uiso 1 1 calc R . .
C14 C 0.0319(4) 0.4586(5) 0.5823(3) 0.061(3) Uani 1 1 d . . .
H14 H -0.0089 0.4549 0.5678 0.073 Uiso 1 1 calc R . .
C15 C 0.0639(3) 0.4414(4) 0.6330(3) 0.0431(18) Uani 1 1 d . . .
H15 H 0.0482 0.4245 0.6584 0.052 Uiso 1 1 calc R . .
C16 C 0.1147(3) 0.2402(4) 0.6130(2) 0.0336(15) Uani 1 1 d . . .
C17 C 0.1470(3) 0.2653(4) 0.5811(3) 0.0408(17) Uani 1 1 d . . .
H17 H 0.1880 0.2692 0.5901 0.049 Uiso 1 1 calc R . .
C18 C 0.1066(3) 0.2837(5) 0.5327(3) 0.0476(19) Uani 1 1 d . . .
H18 H 0.1163 0.3032 0.5046 0.057 Uiso 1 1 calc R . .
C19 C 0.0506(3) 0.2679(5) 0.5345(3) 0.049(2) Uani 1 1 d . . .
H19 H 0.0160 0.2736 0.5074 0.058 Uiso 1 1 calc R . .
C20 C 0.0537(3) 0.2416(4) 0.5839(3) 0.0389(17) Uani 1 1 d . . .
H20 H 0.0219 0.2278 0.5953 0.047 Uiso 1 1 calc R . .
C21 C 0.3516(5) -0.0339(5) 0.9173(3) 0.069(3) Uani 1 1 d . . .
C22 C 0.3378(8) 0.0430(6) 0.9332(5) 0.165(8) Uani 1 1 d . . .
H22 H 0.3429 0.0936 0.9168 0.199 Uiso 1 1 calc R . .
C23 C 0.3161(9) 0.0474(8) 0.9740(6) 0.199(10) Uani 1 1 d . . .
H23 H 0.3109 0.1017 0.9867 0.238 Uiso 1 1 calc R . .
C24 C 0.3031(7) -0.0195(9) 0.9947(4) 0.124(5) Uani 1 1 d . . .
H24 H 0.2870 -0.0147 1.0212 0.149 Uiso 1 1 calc R . .
C25 C 0.3127(8) -0.0948(9) 0.9781(6) 0.168(8) Uani 1 1 d . . .
H25 H 0.3036 -0.1445 0.9933 0.201 Uiso 1 1 calc R . .
C26 C 0.3363(6) -0.1039(7) 0.9384(5) 0.128(5) Uani 1 1 d . . .
H26 H 0.3414 -0.1589 0.9267 0.153 Uiso 1 1 calc R . .
C27 C 0.3955(3) -0.1468(5) 0.8550(3) 0.050(2) Uani 1 1 d . . .
C28 C 0.3692(4) -0.1784(5) 0.8072(3) 0.067(3) Uani 1 1 d . . .
H28 H 0.3485 -0.1408 0.7816 0.080 Uiso 1 1 calc R . .
C29 C 0.3729(4) -0.2643(6) 0.7966(4) 0.079(3) Uani 1 1 d . . .
H29 H 0.3550 -0.2844 0.7638 0.094 Uiso 1 1 calc R . .
C30 C 0.4024(4) -0.3204(5) 0.8332(4) 0.070(3) Uani 1 1 d . . .
H30 H 0.4042 -0.3791 0.8259 0.084 Uiso 1 1 calc R . .
C31 C 0.4293(5) -0.2901(5) 0.8808(4) 0.083(3) Uani 1 1 d . . .
H31 H 0.4497 -0.3282 0.9062 0.100 Uiso 1 1 calc R . .
C32 C 0.4266(4) -0.2042(5) 0.8915(3) 0.069(3) Uani 1 1 d . . .
H32 H 0.4461 -0.1841 0.9241 0.083 Uiso 1 1 calc R . .
C33 C 0.4601(4) 0.0034(6) 0.9023(4) 0.080(3) Uani 1 1 d . . .
H33A H 0.4575 0.0590 0.9179 0.096 Uiso 1 1 calc R . .
H33B H 0.4782 -0.0376 0.9292 0.096 Uiso 1 1 calc R . .
C34 C 0.4971(5) 0.0124(7) 0.8707(5) 0.110(4) Uani 1 1 d . . .
H34A H 0.5356 0.0319 0.8907 0.165 Uiso 1 1 calc R . .
H34B H 0.4799 0.0539 0.8444 0.165 Uiso 1 1 calc R . .
H34C H 0.5005 -0.0427 0.8557 0.165 Uiso 1 1 calc R . .
C35 C 0.3219(3) 0.6297(4) 0.6539(3) 0.0433(18) Uani 1 1 d . . .
C36 C 0.2713(4) 0.6584(5) 0.6585(4) 0.075(3) Uani 1 1 d . . .
H36 H 0.2438 0.6185 0.6627 0.090 Uiso 1 1 calc R . .
C37 C 0.2582(5) 0.7457(6) 0.6574(5) 0.106(4) Uani 1 1 d . . .
H37 H 0.2219 0.7644 0.6597 0.127 Uiso 1 1 calc R . .
C38 C 0.2985(5) 0.8033(6) 0.6529(4) 0.088(3) Uani 1 1 d . . .
H38 H 0.2913 0.8625 0.6541 0.106 Uiso 1 1 calc R . .
C39 C 0.3490(5) 0.7763(5) 0.6466(4) 0.088(4) Uani 1 1 d . . .
H39 H 0.3757 0.8165 0.6415 0.106 Uiso 1 1 calc R . .
C40 C 0.3616(4) 0.6893(5) 0.6475(3) 0.064(2) Uani 1 1 d . . .
H40 H 0.3972 0.6708 0.6438 0.077 Uiso 1 1 calc R . .
C41 C 0.3184(3) 0.4844(4) 0.5884(2) 0.0385(17) Uani 1 1 d . . .
C42 C 0.3487(4) 0.5218(6) 0.5585(3) 0.062(2) Uani 1 1 d . . .
H42 H 0.3772 0.5640 0.5721 0.075 Uiso 1 1 calc R . .
C43 C 0.3366(4) 0.4966(6) 0.5088(3) 0.068(3) Uani 1 1 d . . .
H43 H 0.3577 0.5205 0.4889 0.082 Uiso 1 1 calc R . .
C44 C 0.2948(4) 0.4379(7) 0.4892(3) 0.072(3) Uani 1 1 d . . .
H44 H 0.2861 0.4220 0.4553 0.086 Uiso 1 1 calc R . .
C45 C 0.2649(4) 0.4011(6) 0.5178(3) 0.070(3) Uani 1 1 d . . .
H45 H 0.2357 0.3600 0.5037 0.084 Uiso 1 1 calc R . .
C46 C 0.2772(3) 0.4241(5) 0.5673(3) 0.051(2) Uani 1 1 d . . .
H46 H 0.2567 0.3976 0.5870 0.061 Uiso 1 1 calc R . .
C47 C 0.4124(3) 0.4975(5) 0.6811(3) 0.0478(19) Uani 1 1 d . . .
H47A H 0.4210 0.4361 0.6803 0.057 Uiso 1 1 calc R . .
H47B H 0.4317 0.5274 0.6599 0.057 Uiso 1 1 calc R . .
C48 C 0.4373(3) 0.5295(5) 0.7340(3) 0.063(2) Uani 1 1 d . . .
H48A H 0.4792 0.5196 0.7457 0.094 Uiso 1 1 calc R . .
H48B H 0.4193 0.4989 0.7555 0.094 Uiso 1 1 calc R . .
H48C H 0.4295 0.5905 0.7351 0.094 Uiso 1 1 calc R . .
Se5 Se 0.27778(3) 0.21209(4) 0.20015(2) 0.03283(16) Uani 1 1 d . . .
Se6 Se 0.27546(3) 0.46400(4) 0.16192(2) 0.02989(15) Uani 1 1 d . . .
Se7 Se 0.31718(3) 0.63261(4) 0.29443(2) 0.03101(15) Uani 1 1 d . . .
Se8 Se 0.35984(3) 0.38218(4) 0.29667(2) 0.03011(15) Uani 1 1 d . . .
Cu5 Cu 0.34024(4) 0.23025(5) 0.28438(3) 0.0394(2) Uani 1 1 d . . .
Cu6 Cu 0.23456(3) 0.34903(5) 0.19603(3) 0.0349(2) Uani 1 1 d . . .
Cu7 Cu 0.26832(4) 0.61507(5) 0.17852(3) 0.0356(2) Uani 1 1 d . . .
Cu8 Cu 0.30928(3) 0.50124(5) 0.25084(3) 0.03361(19) Uani 1 1 d . . .
Fe3 Fe 0.36431(4) 0.31092(6) 0.12731(4) 0.0365(2) Uani 1 1 d . . .
Fe4 Fe 0.42984(4) 0.52450(6) 0.39871(3) 0.0333(2) Uani 1 1 d . . .
P3 P 0.40525(8) 0.15418(11) 0.34243(7) 0.0372(4) Uani 1 1 d . . .
P4 P 0.32724(8) 0.70249(10) 0.15413(7) 0.0331(4) Uani 1 1 d . . .
C49 C 0.3170(3) 0.2180(4) 0.1504(2) 0.0347(16) Uani 1 1 d . . .
C50 C 0.3748(4) 0.1879(4) 0.1550(3) 0.052(2) Uani 1 1 d . . .
H50 H 0.4029 0.1692 0.1847 0.063 Uiso 1 1 calc R . .
C51 C 0.3817(4) 0.1915(5) 0.1067(4) 0.067(3) Uani 1 1 d . . .
H51 H 0.4156 0.1756 0.0990 0.080 Uiso 1 1 calc R . .
C52 C 0.3296(4) 0.2226(5) 0.0717(3) 0.053(2) Uani 1 1 d . . .
H52 H 0.3226 0.2310 0.0371 0.063 Uiso 1 1 calc R . .
C53 C 0.2901(3) 0.2387(4) 0.0987(3) 0.0459(19) Uani 1 1 d . . .
H53 H 0.2519 0.2600 0.0848 0.055 Uiso 1 1 calc R . .
C54 C 0.3466(3) 0.4301(4) 0.1490(2) 0.0341(16) Uani 1 1 d . . .
C55 C 0.3992(3) 0.3978(4) 0.1828(3) 0.0391(17) Uani 1 1 d . . .
H55 H 0.4065 0.3882 0.2173 0.047 Uiso 1 1 calc R . .
C56 C 0.4388(3) 0.3826(5) 0.1557(3) 0.0446(18) Uani 1 1 d . . .
H56 H 0.4771 0.3614 0.1690 0.054 Uiso 1 1 calc R . .
C57 C 0.4111(3) 0.4044(4) 0.1054(3) 0.0473(19) Uani 1 1 d . . .
H57 H 0.4274 0.3991 0.0792 0.057 Uiso 1 1 calc R . .
C58 C 0.3546(3) 0.4354(4) 0.1009(3) 0.0412(17) Uani 1 1 d . . .
H58 H 0.3272 0.4560 0.0714 0.049 Uiso 1 1 calc R . .
C59 C 0.3827(3) 0.6235(4) 0.3545(2) 0.0351(16) Uani 1 1 d . . .
C60 C 0.3794(3) 0.6277(4) 0.4041(3) 0.0429(18) Uani 1 1 d . . .
H60 H 0.3449 0.6250 0.4131 0.051 Uiso 1 1 calc R . .
C61 C 0.4367(4) 0.6367(4) 0.4379(3) 0.053(2) Uani 1 1 d . . .
H61 H 0.4468 0.6423 0.4730 0.063 Uiso 1 1 calc R . .
C62 C 0.4762(3) 0.6358(4) 0.4092(3) 0.053(2) Uani 1 1 d . . .
H62 H 0.5172 0.6397 0.4220 0.063 Uiso 1 1 calc R . .
C63 C 0.4424(3) 0.6277(4) 0.3577(3) 0.0438(18) Uani 1 1 d . . .
H63 H 0.4573 0.6256 0.3304 0.053 Uiso 1 1 calc R . .
C64 C 0.4071(3) 0.4081(4) 0.3633(2) 0.0280(14) Uani 1 1 d . . .
C65 C 0.4682(3) 0.4215(4) 0.3773(3) 0.0412(17) Uani 1 1 d . . .
H65 H 0.4907 0.4232 0.3553 0.049 Uiso 1 1 calc R . .
C66 C 0.4897(3) 0.4316(4) 0.4292(3) 0.0422(18) Uani 1 1 d . . .
H66 H 0.5291 0.4407 0.4478 0.051 Uiso 1 1 calc R . .
C67 C 0.4434(3) 0.4260(4) 0.4492(2) 0.0390(17) Uani 1 1 d . . .
H67 H 0.4460 0.4315 0.4833 0.047 Uiso 1 1 calc R . .
C68 C 0.3912(3) 0.4101(4) 0.4083(2) 0.0335(15) Uani 1 1 d . . .
H68 H 0.3533 0.4025 0.4106 0.040 Uiso 1 1 calc R . .
C69 C 0.4037(3) 0.1646(4) 0.4070(2) 0.0403(18) Uani 1 1 d . . .
C70 C 0.3520(4) 0.1452(6) 0.4165(3) 0.076(3) Uani 1 1 d . . .
H70 H 0.3190 0.1298 0.3895 0.091 Uiso 1 1 calc R . .
C71 C 0.3473(4) 0.1476(7) 0.4639(4) 0.086(3) Uani 1 1 d . . .
H71 H 0.3120 0.1327 0.4696 0.103 Uiso 1 1 calc R . .
C72 C 0.3948(6) 0.1719(7) 0.5026(4) 0.093(4) Uani 1 1 d . . .
H72 H 0.3922 0.1742 0.5353 0.111 Uiso 1 1 calc R . .
C73 C 0.4463(6) 0.1931(7) 0.4944(4) 0.101(4) Uani 1 1 d . . .
H73 H 0.4785 0.2105 0.5215 0.121 Uiso 1 1 calc R . .
C74 C 0.4512(4) 0.1891(6) 0.4467(4) 0.081(3) Uani 1 1 d . . .
H74 H 0.4868 0.2031 0.4413 0.097 Uiso 1 1 calc R . .
C75 C 0.4033(3) 0.0373(4) 0.3344(2) 0.0360(16) Uani 1 1 d . . .
C76 C 0.3774(3) 0.0034(4) 0.2872(3) 0.0440(18) Uani 1 1 d . . .
H76 H 0.3615 0.0404 0.2598 0.053 Uiso 1 1 calc R . .
C77 C 0.3747(4) -0.0845(4) 0.2798(3) 0.055(2) Uani 1 1 d . . .
H77 H 0.3570 -0.1065 0.2474 0.066 Uiso 1 1 calc R . .
C78 C 0.3971(3) -0.1395(5) 0.3185(3) 0.055(2) Uani 1 1 d . . .
H78 H 0.3940 -0.1992 0.3133 0.066 Uiso 1 1 calc R . .
C79 C 0.4248(4) -0.1065(4) 0.3661(3) 0.053(2) Uani 1 1 d . . .
H79 H 0.4414 -0.1442 0.3930 0.064 Uiso 1 1 calc R . .
C80 C 0.4281(3) -0.0184(4) 0.3743(3) 0.0439(18) Uani 1 1 d . . .
H80 H 0.4470 0.0035 0.4066 0.053 Uiso 1 1 calc R . .
C81 C 0.4801(3) 0.1846(5) 0.3443(3) 0.053(2) Uani 1 1 d . . .
H81A H 0.4895 0.2412 0.3601 0.063 Uiso 1 1 calc R . .
H81B H 0.5080 0.1431 0.3649 0.063 Uiso 1 1 calc R . .
C82 C 0.4862(4) 0.1873(6) 0.2916(3) 0.066(2) Uani 1 1 d . . .
H82A H 0.5258 0.2039 0.2939 0.099 Uiso 1 1 calc R . .
H82B H 0.4588 0.2287 0.2713 0.099 Uiso 1 1 calc R . .
H82C H 0.4778 0.1309 0.2763 0.099 Uiso 1 1 calc R . .
C83 C 0.3359(3) 0.6784(4) 0.0929(3) 0.0381(16) Uani 1 1 d . . .
C84 C 0.2875(4) 0.6523(5) 0.0549(3) 0.054(2) Uani 1 1 d . . .
H84 H 0.2518 0.6432 0.0612 0.064 Uiso 1 1 calc R . .
C85 C 0.3906(4) 0.6770(6) 0.0335(4) 0.074(3) Uani 1 1 d . . .
H85 H 0.4265 0.6837 0.0270 0.089 Uiso 1 1 calc R . .
C86 C 0.3423(5) 0.6542(5) -0.0041(4) 0.069(3) Uani 1 1 d . . .
H86 H 0.3434 0.6488 -0.0371 0.083 Uiso 1 1 calc R . .
C87 C 0.2916(4) 0.6392(6) 0.0068(3) 0.070(3) Uani 1 1 d . . .
H87 H 0.2585 0.6196 -0.0188 0.085 Uiso 1 1 calc R . .
C88 C 0.3877(4) 0.6905(6) 0.0820(3) 0.061(2) Uani 1 1 d . . .
H88 H 0.4214 0.7081 0.1076 0.073 Uiso 1 1 calc R . .
C89 C 0.3080(3) 0.8166(4) 0.1489(2) 0.0364(16) Uani 1 1 d . . .
C90 C 0.2608(3) 0.8438(4) 0.1627(3) 0.049(2) Uani 1 1 d . . .
H90 H 0.2376 0.8036 0.1729 0.059 Uiso 1 1 calc R . .
C91 C 0.2475(4) 0.9307(5) 0.1614(3) 0.067(3) Uani 1 1 d . . .
H91 H 0.2154 0.9492 0.1710 0.080 Uiso 1 1 calc R . .
C92 C 0.2807(4) 0.9900(5) 0.1462(3) 0.067(3) Uani 1 1 d . . .
H92 H 0.2715 1.0488 0.1458 0.080 Uiso 1 1 calc R . .
C93 C 0.3272(4) 0.9630(5) 0.1317(3) 0.067(3) Uani 1 1 d . . .
H93 H 0.3500 1.0033 0.1211 0.080 Uiso 1 1 calc R . .
C94 C 0.3406(4) 0.8772(4) 0.1328(3) 0.052(2) Uani 1 1 d . . .
H94 H 0.3724 0.8592 0.1224 0.063 Uiso 1 1 calc R . .
C95 C 0.4022(3) 0.7055(4) 0.1985(3) 0.0408(17) Uani 1 1 d . . .
H95A H 0.4256 0.7454 0.1856 0.049 Uiso 1 1 calc R . .
H95B H 0.4007 0.7281 0.2307 0.049 Uiso 1 1 calc R . .
C96 C 0.4328(3) 0.6192(4) 0.2076(3) 0.051(2) Uani 1 1 d . . .
H96A H 0.4719 0.6261 0.2311 0.077 Uiso 1 1 calc R . .
H96B H 0.4355 0.5967 0.1761 0.077 Uiso 1 1 calc R . .
H96C H 0.4108 0.5796 0.2214 0.077 Uiso 1 1 calc R . .
O1SA O 0.3523(7) -0.2317(10) 0.5105(6) 0.162(6) Uiso 0.67 1 d PD A 1
C1SA C 0.4053(8) -0.1912(11) 0.5336(7) 0.099(6) Uiso 0.67 1 d PD A 1
C2SA C 0.4069(9) -0.1017(13) 0.5098(8) 0.135(8) Uiso 0.67 1 d PD A 1
C3SA C 0.3482(9) -0.0886(14) 0.4707(8) 0.121(7) Uiso 0.67 1 d PD A 1
C4SA C 0.3140(14) -0.1676(19) 0.4776(15) 0.191(14) Uiso 0.67 1 d PD A 1
O1S O 0.3865(17) -0.136(3) 0.5396(13) 0.189(15) Uiso 0.33 1 d PD B 2
C1S C 0.3490(19) -0.072(3) 0.5069(17) 0.120(14) Uiso 0.33 1 d PD B 2
C2S C 0.310(4) -0.152(4) 0.499(3) 0.32(7) Uiso 0.33 1 d PD B 2
C3S C 0.3394(13) -0.1840(18) 0.4608(10) 0.070(8) Uiso 0.33 1 d PD B 2
C4S C 0.4015(14) -0.174(3) 0.4978(14) 0.120(14) Uiso 0.33 1 d PD B 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 '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'
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
C1 Se1 Cu2 107.4(2) . .
C1 Se1 Cu1 104.6(3) . .
Cu2 Se1 Cu1 97.59(4) . .
C6 Se2 Cu2 114.06(19) . .
C6 Se2 Cu4 101.66(19) . .
Cu2 Se2 Cu4 85.55(4) . .
C6 Se2 Cu3 112.35(19) . .
Cu2 Se2 Cu3 130.20(4) . .
Cu4 Se2 Cu3 68.29(3) . .
C11 Se3 Cu4 105.06(19) . 2_556
C11 Se3 Cu3 109.8(2) . .
Cu4 Se3 Cu3 91.68(3) 2_556 .
C16 Se4 Cu4 110.58(18) . 2_556
C16 Se4 Cu2 105.3(2) . .
Cu4 Se4 Cu2 81.60(3) 2_556 .
C16 Se4 Cu1 117.20(18) . 2_556
Cu4 Se4 Cu1 126.83(4) 2_556 2_556
Cu2 Se4 Cu1 64.88(3) . 2_556
P1 Cu1 Se1 136.39(7) . .
P1 Cu1 Se4 113.35(6) . 2_556
Se1 Cu1 Se4 107.70(4) . 2_556
P1 Cu1 Cu2 124.91(7) . 2_556
Se1 Cu1 Cu2 89.58(4) . 2_556
Se4 Cu1 Cu2 56.97(3) 2_556 2_556
Se1 Cu2 Se2 117.55(4) . .
Se1 Cu2 Se4 134.35(4) . .
Se2 Cu2 Se4 107.34(4) . .
Se1 Cu2 Cu1 76.19(4) . 2_556
Se2 Cu2 Cu1 162.79(4) . 2_556
Se4 Cu2 Cu1 58.15(3) . 2_556
Se1 Cu2 Cu2 84.81(3) . 2_556
Se2 Cu2 Cu2 109.18(3) . 2_556
Se4 Cu2 Cu2 88.36(4) . 2_556
Cu1 Cu2 Cu2 81.17(4) 2_556 2_556
P2 Cu3 Se3 132.83(6) . .
P2 Cu3 Se2 112.15(6) . .
Se3 Cu3 Se2 109.74(4) . .
P2 Cu3 Cu4 129.07(6) . .
Se3 Cu3 Cu4 92.68(4) . .
Se2 Cu3 Cu4 55.19(3) . .
Se3 Cu4 Se4 119.51(4) 2_556 2_556
Se3 Cu4 Se2 127.43(4) 2_556 .
Se4 Cu4 Se2 111.23(4) 2_556 .
Se3 Cu4 Cu3 71.06(3) 2_556 .
Se4 Cu4 Cu3 164.46(4) 2_556 .
Se2 Cu4 Cu3 56.52(3) . .
Se3 Cu4 Cu4 89.51(3) 2_556 2_556
Se4 Cu4 Cu4 114.50(3) 2_556 2_556
Se2 Cu4 Cu4 81.30(4) . 2_556
Cu3 Cu4 Cu4 75.08(3) . 2_556
C4 Fe1 C3 40.8(4) . .
C4 Fe1 C8 113.9(4) . .
C3 Fe1 C8 107.0(3) . .
C4 Fe1 C7 148.4(4) . .
C3 Fe1 C7 118.0(4) . .
C8 Fe1 C7 40.4(3) . .
C4 Fe1 C9 104.4(4) . .
C3 Fe1 C9 126.9(4) . .
C8 Fe1 C9 40.6(3) . .
C7 Fe1 C9 68.1(3) . .
C4 Fe1 C10 126.7(4) . .
C3 Fe1 C10 165.0(4) . .
C8 Fe1 C10 68.3(3) . .
C7 Fe1 C10 68.4(3) . .
C9 Fe1 C10 40.5(3) . .
C4 Fe1 C2 69.3(4) . .
C3 Fe1 C2 41.1(4) . .
C8 Fe1 C2 130.3(3) . .
C7 Fe1 C2 110.8(3) . .
C9 Fe1 C2 166.9(3) . .
C10 Fe1 C2 152.3(3) . .
C4 Fe1 C6 166.8(4) . .
C3 Fe1 C6 152.3(4) . .
C8 Fe1 C6 68.4(3) . .
C7 Fe1 C6 40.7(3) . .
C9 Fe1 C6 68.4(3) . .
C10 Fe1 C6 40.8(3) . .
C2 Fe1 C6 120.0(3) . .
C4 Fe1 C5 40.8(3) . .
C3 Fe1 C5 68.0(4) . .
C8 Fe1 C5 147.3(3) . .
C7 Fe1 C5 170.7(3) . .
C9 Fe1 C5 114.9(4) . .
C10 Fe1 C5 107.7(4) . .
C2 Fe1 C5 68.4(4) . .
C6 Fe1 C5 130.9(3) . .
C4 Fe1 C1 68.3(4) . .
C3 Fe1 C1 67.5(3) . .
C8 Fe1 C1 169.7(3) . .
C7 Fe1 C1 133.3(3) . .
C9 Fe1 C1 149.8(3) . .
C10 Fe1 C1 119.3(3) . .
C2 Fe1 C1 40.0(3) . .
C6 Fe1 C1 112.0(3) . .
C5 Fe1 C1 40.4(3) . .
C13 Fe2 C14 40.8(4) . .
C13 Fe2 C18 109.5(4) . .
C14 Fe2 C18 134.3(3) . .
C13 Fe2 C12 40.3(3) . .
C14 Fe2 C12 68.1(3) . .
C18 Fe2 C12 114.0(3) . .
C13 Fe2 C19 113.4(3) . .
C14 Fe2 C19 110.0(3) . .
C18 Fe2 C19 39.6(3) . .
C12 Fe2 C19 143.1(3) . .
C13 Fe2 C20 143.2(3) . .
C14 Fe2 C20 113.3(3) . .
C18 Fe2 C20 68.0(3) . .
C12 Fe2 C20 175.9(3) . .
C19 Fe2 C20 40.6(3) . .
C13 Fe2 C15 68.2(4) . .
C14 Fe2 C15 40.5(3) . .
C18 Fe2 C15 174.1(3) . .
C12 Fe2 C15 67.9(3) . .
C19 Fe2 C15 135.7(3) . .
C20 Fe2 C15 110.4(3) . .
C13 Fe2 C11 67.6(3) . .
C14 Fe2 C11 68.2(3) . .
C18 Fe2 C11 144.0(3) . .
C12 Fe2 C11 39.9(3) . .
C19 Fe2 C11 176.2(3) . .
C20 Fe2 C11 136.5(3) . .
C15 Fe2 C11 40.8(3) . .
C13 Fe2 C16 174.8(4) . .
C14 Fe2 C16 144.2(4) . .
C18 Fe2 C16 68.2(3) . .
C12 Fe2 C16 135.8(3) . .
C19 Fe2 C16 68.0(3) . .
C20 Fe2 C16 41.0(2) . .
C15 Fe2 C16 114.7(3) . .
C11 Fe2 C16 111.3(2) . .
C13 Fe2 C17 135.3(4) . .
C14 Fe2 C17 174.6(3) . .
C18 Fe2 C17 40.7(3) . .
C12 Fe2 C17 111.1(3) . .
C19 Fe2 C17 67.2(3) . .
C20 Fe2 C17 67.9(3) . .
C15 Fe2 C17 144.6(3) . .
C11 Fe2 C17 114.8(3) . .
C16 Fe2 C17 40.0(3) . .
C21 P1 C27 105.4(4) . .
C21 P1 C33 101.2(5) . .
C27 P1 C33 103.9(4) . .
C21 P1 Cu1 113.0(3) . .
C27 P1 Cu1 117.3(3) . .
C33 P1 Cu1 114.4(3) . .
C35 P2 C47 105.7(3) . .
C35 P2 C41 104.3(3) . .
C47 P2 C41 102.8(3) . .
C35 P2 Cu3 117.2(3) . .
C47 P2 Cu3 115.6(2) . .
C41 P2 Cu3 109.8(2) . .
C2 C1 C5 109.3(8) . .
C2 C1 Se1 126.1(7) . .
C5 C1 Se1 124.0(6) . .
C2 C1 Fe1 69.2(4) . .
C5 C1 Fe1 69.5(4) . .
Se1 C1 Fe1 134.9(4) . .
C1 C2 C3 106.4(9) . .
C1 C2 Fe1 70.8(4) . .
C3 C2 Fe1 68.2(5) . .
C4 C3 C2 109.2(8) . .
C4 C3 Fe1 69.3(5) . .
C2 C3 Fe1 70.6(4) . .
C3 C4 C5 107.9(10) . .
C3 C4 Fe1 70.0(5) . .
C5 C4 Fe1 71.6(5) . .
C4 C5 C1 107.2(9) . .
C4 C5 Fe1 67.6(5) . .
C1 C5 Fe1 70.1(4) . .
C7 C6 C10 106.6(6) . .
C7 C6 Se2 123.7(5) . .
C10 C6 Se2 129.7(5) . .
C7 C6 Fe1 68.5(4) . .
C10 C6 Fe1 69.0(4) . .
Se2 C6 Fe1 128.6(3) . .
C8 C7 C6 108.7(6) . .
C8 C7 Fe1 69.5(4) . .
C6 C7 Fe1 70.8(4) . .
C7 C8 C9 108.6(6) . .
C7 C8 Fe1 70.2(4) . .
C9 C8 Fe1 70.4(4) . .
C8 C9 C10 107.9(7) . .
C8 C9 Fe1 69.0(4) . .
C10 C9 Fe1 69.9(4) . .
C9 C10 C6 108.1(7) . .
C9 C10 Fe1 69.5(4) . .
C6 C10 Fe1 70.1(4) . .
C12 C11 C15 107.9(6) . .
C12 C11 Se3 126.8(5) . .
C15 C11 Se3 124.5(5) . .
C12 C11 Fe2 69.5(4) . .
C15 C11 Fe2 69.5(4) . .
Se3 C11 Fe2 134.9(3) . .
C11 C12 C13 108.7(8) . .
C11 C12 Fe2 70.7(4) . .
C13 C12 Fe2 69.2(4) . .
C12 C13 C14 108.3(7) . .
C12 C13 Fe2 70.5(4) . .
C14 C13 Fe2 69.8(4) . .
C13 C14 C15 108.0(7) . .
C13 C14 Fe2 69.4(5) . .
C15 C14 Fe2 70.7(4) . .
C14 C15 C11 107.1(7) . .
C14 C15 Fe2 68.8(4) . .
C11 C15 Fe2 69.7(4) . .
C17 C16 C20 107.6(6) . .
C17 C16 Se4 129.8(5) . .
C20 C16 Se4 122.5(5) . .
C17 C16 Fe2 70.1(4) . .
C20 C16 Fe2 69.2(4) . .
Se4 C16 Fe2 128.6(3) . .
C16 C17 C18 108.2(7) . .
C16 C17 Fe2 69.9(4) . .
C18 C17 Fe2 68.8(4) . .
C19 C18 C17 108.1(7) . .
C19 C18 Fe2 70.4(4) . .
C17 C18 Fe2 70.5(4) . .
C18 C19 C20 109.4(6) . .
C18 C19 Fe2 70.1(4) . .
C20 C19 Fe2 69.9(4) . .
C19 C20 C16 106.8(7) . .
C19 C20 Fe2 69.4(4) . .
C16 C20 Fe2 69.8(4) . .
C26 C21 C22 116.2(10) . .
C26 C21 P1 126.0(8) . .
C22 C21 P1 117.7(7) . .
C21 C22 C23 120.4(10) . .
C24 C23 C22 122.6(11) . .
C23 C24 C25 118.2(13) . .
C24 C25 C26 122.1(13) . .
C21 C26 C25 120.1(11) . .
C28 C27 C32 117.7(7) . .
C28 C27 P1 119.0(6) . .
C32 C27 P1 123.3(7) . .
C29 C28 C27 120.8(8) . .
C30 C29 C28 120.8(9) . .
C29 C30 C31 119.1(8) . .
C30 C31 C32 120.5(9) . .
C31 C32 C27 120.9(9) . .
C34 C33 P1 113.0(8) . .
C36 C35 C40 118.2(7) . .
C36 C35 P2 117.7(6) . .
C40 C35 P2 124.1(6) . .
C35 C36 C37 122.0(8) . .
C38 C37 C36 118.9(10) . .
C39 C38 C37 120.4(9) . .
C38 C39 C40 120.3(9) . .
C35 C40 C39 120.1(9) . .
C46 C41 C42 118.2(7) . .
C46 C41 P2 119.6(5) . .
C42 C41 P2 122.2(6) . .
C43 C42 C41 120.0(8) . .
C44 C43 C42 119.9(8) . .
C43 C44 C45 120.7(8) . .
C44 C45 C46 120.0(9) . .
C41 C46 C45 121.1(8) . .
C48 C47 P2 113.4(5) . .
C49 Se5 Cu6 103.36(19) . .
C49 Se5 Cu5 114.5(2) . .
Cu6 Se5 Cu5 94.18(3) . .
C54 Se6 Cu6 111.85(19) . .
C54 Se6 Cu7 115.02(18) . .
Cu6 Se6 Cu7 126.25(4) . .
C54 Se6 Cu8 103.02(19) . .
Cu6 Se6 Cu8 79.37(3) . .
Cu7 Se6 Cu8 65.94(3) . .
C59 Se7 Cu8 107.57(19) . .
C59 Se7 Cu7 105.2(2) . 2
Cu8 Se7 Cu7 97.23(4) . 2
C64 Se8 Cu8 114.57(18) . .
C64 Se8 Cu6 104.69(19) . 2
Cu8 Se8 Cu6 82.82(3) . 2
C64 Se8 Cu5 112.23(18) . .
Cu8 Se8 Cu5 130.21(4) . .
Cu6 Se8 Cu5 69.74(3) 2 .
P3 Cu5 Se5 138.20(6) . .
P3 Cu5 Se8 110.91(6) . .
Se5 Cu5 Se8 106.96(4) . .
P3 Cu5 Cu6 124.59(6) . 2
Se5 Cu5 Cu6 91.63(3) . 2
Se8 Cu5 Cu6 54.85(3) . 2
Se5 Cu6 Se6 117.88(4) . .
Se5 Cu6 Se8 127.21(4) . 2
Se6 Cu6 Se8 113.16(4) . 2
Se5 Cu6 Cu5 71.86(3) . 2
Se6 Cu6 Cu5 164.29(4) . 2
Se8 Cu6 Cu5 55.41(3) 2 2
Se5 Cu6 Cu6 89.06(3) . 2
Se6 Cu6 Cu6 114.74(3) . 2
Se8 Cu6 Cu6 81.41(4) 2 2
Cu5 Cu6 Cu6 76.14(3) 2 2
P4 Cu7 Se6 116.54(6) . .
P4 Cu7 Se7 135.55(6) . 2
Se6 Cu7 Se7 106.80(4) . 2
P4 Cu7 Cu8 121.79(6) . .
Se6 Cu7 Cu8 57.49(3) . .
Se7 Cu7 Cu8 89.12(4) 2 .
Se7 Cu8 Se8 116.95(4) . .
Se7 Cu8 Se6 133.06(4) . .
Se8 Cu8 Se6 108.68(4) . .
Se7 Cu8 Cu7 76.51(3) . .
Se8 Cu8 Cu7 161.54(4) . .
Se6 Cu8 Cu7 56.56(3) . .
Se7 Cu8 Cu8 85.79(3) . 2
Se8 Cu8 Cu8 110.66(3) . 2
Se6 Cu8 Cu8 88.31(4) . 2
Cu7 Cu8 Cu8 81.68(3) . 2
C51 Fe3 C55 139.0(4) . .
C51 Fe3 C54 179.2(3) . .
C55 Fe3 C54 40.7(3) . .
C51 Fe3 C57 112.6(3) . .
C55 Fe3 C57 67.8(3) . .
C54 Fe3 C57 68.1(3) . .
C51 Fe3 C53 67.5(3) . .
C55 Fe3 C53 139.9(3) . .
C54 Fe3 C53 112.3(3) . .
C57 Fe3 C53 140.0(3) . .
C51 Fe3 C56 112.1(3) . .
C55 Fe3 C56 40.5(3) . .
C54 Fe3 C56 68.1(3) . .
C57 Fe3 C56 39.9(3) . .
C53 Fe3 C56 179.6(3) . .
C51 Fe3 C52 40.6(3) . .
C55 Fe3 C52 179.6(4) . .
C54 Fe3 C52 139.8(3) . .
C57 Fe3 C52 112.3(3) . .
C53 Fe3 C52 40.2(3) . .
C56 Fe3 C52 139.4(3) . .
C51 Fe3 C50 40.7(3) . .
C55 Fe3 C50 111.0(3) . .
C54 Fe3 C50 138.5(3) . .
C57 Fe3 C50 139.7(3) . .
C53 Fe3 C50 68.0(3) . .
C56 Fe3 C50 111.8(3) . .
C52 Fe3 C50 68.6(3) . .
C51 Fe3 C58 140.3(3) . .
C55 Fe3 C58 67.9(3) . .
C54 Fe3 C58 40.6(3) . .
C57 Fe3 C58 40.1(3) . .
C53 Fe3 C58 112.9(3) . .
C56 Fe3 C58 67.3(3) . .
C52 Fe3 C58 112.5(3) . .
C50 Fe3 C58 178.8(3) . .
C51 Fe3 C49 68.3(3) . .
C55 Fe3 C49 111.2(3) . .
C54 Fe3 C49 111.0(3) . .
C57 Fe3 C49 179.0(3) . .
C53 Fe3 C49 40.6(3) . .
C56 Fe3 C49 139.5(3) . .
C52 Fe3 C49 68.6(3) . .
C50 Fe3 C49 40.7(3) . .
C58 Fe3 C49 139.5(3) . .
C62 Fe4 C66 105.2(3) . .
C62 Fe4 C65 115.9(3) . .
C66 Fe4 C65 40.1(3) . .
C62 Fe4 C61 40.9(3) . .
C66 Fe4 C61 117.1(3) . .
C65 Fe4 C61 150.0(3) . .
C62 Fe4 C67 125.3(3) . .
C66 Fe4 C67 40.1(3) . .
C65 Fe4 C67 67.9(3) . .
C61 Fe4 C67 107.4(3) . .
C62 Fe4 C60 68.3(3) . .
C66 Fe4 C60 152.4(3) . .
C65 Fe4 C60 167.3(3) . .
C61 Fe4 C60 40.4(3) . .
C67 Fe4 C60 120.5(3) . .
C62 Fe4 C63 40.9(3) . .
C66 Fe4 C63 125.8(3) . .
C65 Fe4 C63 107.0(3) . .
C61 Fe4 C63 68.4(3) . .
C67 Fe4 C63 163.1(3) . .
C60 Fe4 C63 67.7(3) . .
C62 Fe4 C64 150.8(3) . .
C66 Fe4 C64 67.8(2) . .
C65 Fe4 C64 40.4(2) . .
C61 Fe4 C64 167.9(3) . .
C67 Fe4 C64 68.6(2) . .
C60 Fe4 C64 130.8(3) . .
C63 Fe4 C64 118.8(3) . .
C62 Fe4 C68 164.9(3) . .
C66 Fe4 C68 67.7(3) . .
C65 Fe4 C68 67.9(3) . .
C61 Fe4 C68 129.1(3) . .
C67 Fe4 C68 40.8(2) . .
C60 Fe4 C68 111.4(3) . .
C63 Fe4 C68 154.0(3) . .
C64 Fe4 C68 40.6(2) . .
C62 Fe4 C59 68.1(3) . .
C66 Fe4 C59 164.2(3) . .
C65 Fe4 C59 128.5(3) . .
C61 Fe4 C59 67.9(3) . .
C67 Fe4 C59 155.3(3) . .
C60 Fe4 C59 40.3(3) . .
C63 Fe4 C59 40.0(3) . .
C64 Fe4 C59 110.6(2) . .
C68 Fe4 C59 122.2(3) . .
C69 P3 C75 101.7(3) . .
C69 P3 C81 105.6(4) . .
C75 P3 C81 104.2(3) . .
C69 P3 Cu5 116.9(2) . .
C75 P3 Cu5 117.1(2) . .
C81 P3 Cu5 110.0(2) . .
C89 P4 C83 103.0(3) . .
C89 P4 C95 101.5(3) . .
C83 P4 C95 105.3(3) . .
C89 P4 Cu7 116.7(2) . .
C83 P4 Cu7 115.7(2) . .
C95 P4 Cu7 113.0(2) . .
C53 C49 C50 106.7(6) . .
C53 C49 Se5 125.4(5) . .
C50 C49 Se5 127.0(5) . .
C53 C49 Fe3 69.1(4) . .
C50 C49 Fe3 69.2(4) . .
Se5 C49 Fe3 135.0(3) . .
C51 C50 C49 107.4(7) . .
C51 C50 Fe3 68.8(4) . .
C49 C50 Fe3 70.1(4) . .
C52 C51 C50 109.5(8) . .
C52 C51 Fe3 70.6(4) . .
C50 C51 Fe3 70.6(4) . .
C53 C52 C51 106.7(7) . .
C53 C52 Fe3 69.8(4) . .
C51 C52 Fe3 68.9(4) . .
C52 C53 C49 109.7(7) . .
C52 C53 Fe3 70.0(4) . .
C49 C53 Fe3 70.3(4) . .
C55 C54 C58 107.4(6) . .
C55 C54 Se6 129.0(5) . .
C58 C54 Se6 123.6(5) . .
C55 C54 Fe3 69.6(4) . .
C58 C54 Fe3 70.6(4) . .
Se6 C54 Fe3 125.7(3) . .
C56 C55 C54 108.0(6) . .
C56 C55 Fe3 70.3(4) . .
C54 C55 Fe3 69.8(4) . .
C57 C56 C55 108.2(6) . .
C57 C56 Fe3 69.9(4) . .
C55 C56 Fe3 69.3(4) . .
C56 C57 C58 108.5(6) . .
C56 C57 Fe3 70.1(4) . .
C58 C57 Fe3 70.5(4) . .
C57 C58 C54 107.8(6) . .
C57 C58 Fe3 69.4(4) . .
C54 C58 Fe3 68.8(4) . .
C63 C59 C60 107.6(6) . .
C63 C59 Se7 126.3(5) . .
C60 C59 Se7 125.2(6) . .
C63 C59 Fe4 69.0(4) . .
C60 C59 Fe4 68.7(4) . .
Se7 C59 Fe4 136.4(3) . .
C61 C60 C59 108.8(7) . .
C61 C60 Fe4 69.6(4) . .
C59 C60 Fe4 71.1(4) . .
C60 C61 C62 107.6(7) . .
C60 C61 Fe4 70.0(4) . .
C62 C61 Fe4 69.1(4) . .
C61 C62 C63 107.7(7) . .
C61 C62 Fe4 70.0(4) . .
C63 C62 Fe4 70.4(4) . .
C59 C63 C62 108.3(7) . .
C59 C63 Fe4 71.0(4) . .
C62 C63 Fe4 68.7(4) . .
C65 C64 C68 107.1(5) . .
C65 C64 Se8 123.8(5) . .
C68 C64 Se8 128.9(5) . .
C65 C64 Fe4 68.9(4) . .
C68 C64 Fe4 70.0(4) . .
Se8 C64 Fe4 130.4(3) . .
C66 C65 C64 108.7(6) . .
C66 C65 Fe4 69.9(4) . .
C64 C65 Fe4 70.7(4) . .
C65 C66 C67 109.4(6) . .
C65 C66 Fe4 70.0(4) . .
C67 C66 Fe4 70.4(4) . .
C66 C67 C68 107.3(6) . .
C66 C67 Fe4 69.4(4) . .
C68 C67 Fe4 70.4(4) . .
C64 C68 C67 107.5(6) . .
C64 C68 Fe4 69.3(4) . .
C67 C68 Fe4 68.8(4) . .
C74 C69 C70 118.4(8) . .
C74 C69 P3 123.8(7) . .
C70 C69 P3 117.8(6) . .
C71 C70 C69 122.0(8) . .
C72 C71 C70 118.6(11) . .
C71 C72 C73 120.8(10) . .
C72 C73 C74 120.5(10) . .
C69 C74 C73 119.6(10) . .
C76 C75 C80 118.9(6) . .
C76 C75 P3 119.0(5) . .
C80 C75 P3 122.1(5) . .
C75 C76 C77 120.6(7) . .
C78 C77 C76 121.2(7) . .
C77 C78 C79 119.1(7) . .
C80 C79 C78 120.7(7) . .
C79 C80 C75 119.5(7) . .
C82 C81 P3 111.5(5) . .
C84 C83 C88 118.2(7) . .
C84 C83 P4 118.2(6) . .
C88 C83 P4 123.5(6) . .
C83 C84 C87 119.7(8) . .
C86 C85 C88 120.4(9) . .
C85 C86 C87 118.8(9) . .
C86 C87 C84 121.8(8) . .
C83 C88 C85 121.0(8) . .
C90 C89 C94 118.9(6) . .
C90 C89 P4 119.1(5) . .
C94 C89 P4 122.0(6) . .
C89 C90 C91 119.7(7) . .
C92 C91 C90 120.9(8) . .
C91 C92 C93 119.5(7) . .
C92 C93 C94 120.1(8) . .
C93 C94 C89 120.9(8) . .
C96 C95 P4 114.4(5) . .
C1SA O1SA C4SA 106.7(18) . .
O1SA C1SA C2SA 110.5(15) . .
C3SA C2SA C1SA 106.9(16) . .
C2SA C3SA C4SA 102.7(18) . .
O1SA C4SA C3SA 112(2) . .
C1S O1S C4S 92(3) . .
C1S O1S C2S 53(2) . .
C4S O1S C2S 84(3) . .
O1S C1S C2S 77(5) . .
C1S C2S C3S 88(3) . .
C1S C2S O1S 50(3) . .
C3S C2S O1S 84(4) . .
C4S C3S C2S 93(4) . .
O1S C4S C3S 99(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C1 1.907(8) .
Se1 Cu2 2.3556(10) .
Se1 Cu1 2.4109(11) .
Se2 C6 1.901(7) .
Se2 Cu2 2.3621(10) .
Se2 Cu4 2.3966(10) .
Se2 Cu3 2.4344(10) .
Se3 C11 1.919(6) .
Se3 Cu4 2.3538(10) 2_556
Se3 Cu3 2.3986(11) .
Se4 C16 1.918(7) .
Se4 Cu4 2.3804(10) 2_556
Se4 Cu2 2.4307(11) .
Se4 Cu1 2.4629(10) 2_556
Cu1 P1 2.226(2) .
Cu1 Se4 2.4629(10) 2_556
Cu1 Cu2 2.6251(12) 2_556
Cu2 Cu1 2.6251(12) 2_556
Cu2 Cu2 2.8794(17) 2_556
Cu3 P2 2.2137(19) .
Cu3 Cu4 2.7118(11) .
Cu4 Se3 2.3538(10) 2_556
Cu4 Se4 2.3804(10) 2_556
Cu4 Cu4 2.8796(16) 2_556
Fe1 C4 2.015(8) .
Fe1 C3 2.024(8) .
Fe1 C8 2.027(7) .
Fe1 C7 2.036(7) .
Fe1 C9 2.046(8) .
Fe1 C10 2.051(7) .
Fe1 C2 2.056(8) .
Fe1 C6 2.066(6) .
Fe1 C5 2.068(8) .
Fe1 C1 2.076(7) .
Fe2 C13 2.029(7) .
Fe2 C14 2.034(8) .
Fe2 C18 2.043(7) .
Fe2 C12 2.046(7) .
Fe2 C19 2.048(7) .
Fe2 C20 2.054(7) .
Fe2 C15 2.060(7) .
Fe2 C11 2.062(6) .
Fe2 C16 2.062(6) .
Fe2 C17 2.066(7) .
P1 C21 1.819(10) .
P1 C27 1.827(7) .
P1 C33 1.844(9) .
P2 C35 1.829(7) .
P2 C47 1.832(7) .
P2 C41 1.842(7) .
C1 C2 1.412(10) .
C1 C5 1.430(11) .
C2 C3 1.434(12) .
C3 C4 1.408(13) .
C4 C5 1.423(12) .
C6 C7 1.428(9) .
C6 C10 1.437(9) .
C7 C8 1.402(9) .
C8 C9 1.411(10) .
C9 C10 1.418(10) .
C11 C12 1.400(9) .
C11 C15 1.437(9) .
C12 C13 1.402(10) .
C13 C14 1.416(12) .
C14 C15 1.416(10) .
C16 C17 1.411(9) .
C16 C20 1.440(9) .
C17 C18 1.429(9) .
C18 C19 1.385(10) .
C19 C20 1.424(10) .
C21 C26 1.346(13) .
C21 C22 1.354(12) .
C22 C23 1.400(15) .
C23 C24 1.278(15) .
C24 C25 1.308(16) .
C25 C26 1.406(15) .
C27 C28 1.381(10) .
C27 C32 1.389(10) .
C28 C29 1.378(11) .
C29 C30 1.365(12) .
C30 C31 1.372(13) .
C31 C32 1.376(11) .
C33 C34 1.445(14) .
C35 C36 1.340(11) .
C35 C40 1.384(10) .
C36 C37 1.393(11) .
C37 C38 1.357(13) .
C38 C39 1.347(14) .
C39 C40 1.385(11) .
C41 C46 1.359(9) .
C41 C42 1.398(10) .
C42 C43 1.389(11) .
C43 C44 1.343(12) .
C44 C45 1.359(12) .
C45 C46 1.374(10) .
C47 C48 1.501(10) .
Se5 C49 1.916(7) .
Se5 Cu6 2.3583(10) .
Se5 Cu5 2.3873(10) .
Se6 C54 1.931(7) .
Se6 Cu6 2.3818(10) .
Se6 Cu7 2.4134(10) .
Se6 Cu8 2.4390(10) .
Se7 C59 1.918(6) .
Se7 Cu8 2.3592(10) .
Se7 Cu7 2.4194(11) 2
Se8 C64 1.902(6) .
Se8 Cu8 2.3638(10) .
Se8 Cu6 2.3987(11) 2
Se8 Cu5 2.4148(10) .
Cu5 P3 2.2150(18) .
Cu5 Cu6 2.7521(12) 2
Cu6 Se8 2.3987(11) 2
Cu6 Cu5 2.7521(12) 2
Cu6 Cu6 2.8825(16) 2
Cu7 P4 2.2209(19) .
Cu7 Se7 2.4194(11) 2
Cu7 Cu8 2.6408(11) .
Cu8 Cu8 2.8370(17) 2
Fe3 C51 2.029(7) .
Fe3 C55 2.035(6) .
Fe3 C54 2.038(6) .
Fe3 C57 2.046(7) .
Fe3 C53 2.048(7) .
Fe3 C56 2.048(7) .
Fe3 C52 2.051(7) .
Fe3 C50 2.052(7) .
Fe3 C58 2.062(7) .
Fe3 C49 2.064(7) .
Fe4 C62 2.030(7) .
Fe4 C66 2.031(7) .
Fe4 C65 2.032(7) .
Fe4 C61 2.042(7) .
Fe4 C67 2.044(7) .
Fe4 C60 2.047(7) .
Fe4 C63 2.053(7) .
Fe4 C64 2.056(6) .
Fe4 C68 2.065(6) .
Fe4 C59 2.079(6) .
P3 C69 1.831(7) .
P3 C75 1.831(6) .
P3 C81 1.845(8) .
P4 C89 1.830(6) .
P4 C83 1.831(7) .
P4 C95 1.844(7) .
C49 C53 1.426(9) .
C49 C50 1.432(10) .
C50 C51 1.418(11) .
C51 C52 1.414(12) .
C52 C53 1.410(10) .
C54 C55 1.416(9) .
C54 C58 1.422(9) .
C55 C56 1.412(9) .
C56 C57 1.399(10) .
C57 C58 1.409(10) .
C59 C63 1.412(10) .
C59 C60 1.420(9) .
C60 C61 1.413(10) .
C61 C62 1.424(11) .
C62 C63 1.426(9) .
C64 C65 1.413(8) .
C64 C68 1.431(9) .
C65 C66 1.392(9) .
C66 C67 1.398(10) .
C67 C68 1.433(8) .
C69 C74 1.375(10) .
C69 C70 1.384(12) .
C70 C71 1.371(12) .
C71 C72 1.361(14) .
C72 C73 1.367(15) .
C73 C74 1.383(13) .
C75 C76 1.380(9) .
C75 C80 1.394(9) .
C76 C77 1.381(9) .
C77 C78 1.356(10) .
C78 C79 1.389(10) .
C79 C80 1.389(9) .
C81 C82 1.531(11) .
C83 C84 1.371(10) .
C83 C88 1.386(10) .
C84 C87 1.398(11) .
C85 C86 1.350(12) .
C85 C88 1.401(11) .
C86 C87 1.366(12) .
C89 C90 1.374(10) .
C89 C94 1.391(10) .
C90 C91 1.389(10) .
C91 C92 1.370(11) .
C92 C93 1.371(12) .
C93 C94 1.371(10) .
C95 C96 1.514(9) .
O1SA C1SA 1.388(18) .
O1SA C4SA 1.47(2) .
C1SA C2SA 1.550(17) .
C2SA C3SA 1.506(17) .
C3SA C4SA 1.524(18) .
O1S C1S 1.45(2) .
O1S C4S 1.46(2) .
O1S C2S 1.85(9) .
C1S C2S 1.52(2) .
C2S C3S 1.54(2) .
C3S C4S 1.54(2) .
