#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:20:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178646 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075728.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_4075728
loop_
_publ_author_name
'Wallbank, Andrew I.'
'Borecki, Aneta'
'Taylor, Nicholas J.'
'Corrigan, John F.'
_publ_section_title
;
 Ferrocenyl-Passivated Nanoclusters:  Synthesis of
 [Cu20Se6(Se2fc)4(PR2R‘)10] and [Cu40Se12(Se2fc)8(PPh3)9]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              788
_journal_paper_doi               10.1021/om049238c
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C160 H302 Cu20 Fe4 P10 Se14'
_chemical_formula_weight         5135.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4370(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5503(12)
_cell_length_b                   18.9690(11)
_cell_length_c                   26.5963(16)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.37
_cell_volume                     9729.7(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       Omega
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            120515
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    5.164
_exptl_absorpt_correction_T_max  0.6316
_exptl_absorpt_correction_T_min  0.2813
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Brownish-red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle Polyhedron'
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         28487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                19662
_reflns_number_total             28487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049238csi20050120_102422.cif
_cod_data_source_block           complex1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration'
changed to 'integration' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Se1 Se 0.628895(14) 0.689387(14) 0.055184(10) 0.01953(6) Uani 1 1 d .
Se2 Se 0.456127(14) 0.715657(14) 0.116712(10) 0.02017(6) Uani 1 1 d .
Se3 Se 0.372331(15) 0.348630(14) 0.075332(10) 0.02093(6) Uani 1 1 d .
Se4 Se 0.317563(14) 0.539339(15) 0.123774(10) 0.02160(6) Uani 1 1 d .
Se5 Se 0.513586(14) 0.515613(14) 0.091528(10) 0.01878(6) Uani 1 1 d .
Se6 Se 0.571029(14) 0.325646(15) 0.031609(10) 0.02090(6) Uani 1 1 d .
Se7 Se 0.688262(14) 0.482430(15) 0.023559(10) 0.02214(7) Uani 1 1 d .
Cu1 Cu 0.507650(18) 0.665564(19) 0.047261(12) 0.02401(8) Uani 1 1 d .
Cu2 Cu 0.421276(17) 0.593922(18) 0.103930(12) 0.02130(8) Uani 1 1 d .
Cu3 Cu 0.362047(18) 0.471936(18) 0.057992(13) 0.02433(8) Uani 1 1 d .
Cu4 Cu 0.479881(17) 0.403325(18) 0.054294(13) 0.02231(8) Uani 1 1 d .
Cu5 Cu 0.557824(18) 0.449768(18) -0.010991(12) 0.02346(8) Uani 1 1 d .
Cu6 Cu 0.598597(18) 0.562418(18) 0.044309(13) 0.02270(8) Uani 1 1 d .
Cu7 Cu 0.719228(19) 0.602505(19) 0.025506(13) 0.02864(9) Uani 1 1 d .
Cu8 Cu 0.616314(18) 0.431411(18) 0.084870(12) 0.02377(8) Uani 1 1 d .
Cu9 Cu 0.469638(19) 0.269081(18) 0.047406(13) 0.02838(9) Uani 1 1 d .
Cu10 Cu 0.335561(18) 0.674802(19) 0.137879(13) 0.02765(9) Uani 1 1 d .
Fe1 Fe 0.62966(2) 0.70213(2) 0.193030(14) 0.02064(9) Uani 1 1 d .
Fe2 Fe 0.38660(2) 0.39643(2) 0.210396(15) 0.02461(10) Uani 1 1 d .
P1 P 0.80808(4) 0.67176(4) 0.01723(3) 0.02781(18) Uani 1 1 d .
P2 P 0.68369(4) 0.39912(4) 0.15642(3) 0.02341(17) Uani 1 1 d .
P3 P 0.42877(4) 0.16126(4) 0.05365(3) 0.02791(19) Uani 1 1 d .
P4 P 0.33123(4) 0.69530(4) 0.22074(3) 0.02530(18) Uani 1 1 d .
P5 P 0.25970(4) 0.72591(4) 0.07496(3) 0.02742(18) Uani 1 1 d .
C1 C 0.66921(13) 0.69179(14) 0.12589(10) 0.0199(6) Uani 1 1 d .
C2 C 0.68513(14) 0.63245(15) 0.15801(10) 0.0237(7) Uani 1 1 d .
H2 H 0.6719 0.5851 0.1497 0.028 Uiso 1 1 calc R
C3 C 0.72424(15) 0.65579(16) 0.20468(11) 0.0305(7) Uani 1 1 d .
H3 H 0.7423 0.6268 0.2329 0.037 Uiso 1 1 calc R
C4 C 0.73159(14) 0.72941(16) 0.20182(11) 0.0309(7) Uani 1 1 d .
H4 H 0.7555 0.7588 0.2278 0.037 Uiso 1 1 calc R
C5 C 0.69717(14) 0.75214(15) 0.15330(10) 0.0253(7) Uani 1 1 d .
H5 H 0.6935 0.7994 0.1413 0.030 Uiso 1 1 calc R
C6 C 0.52256(14) 0.70928(14) 0.17833(10) 0.0210(6) Uani 1 1 d .
C7 C 0.54508(14) 0.64752(15) 0.20621(10) 0.0219(6) Uani 1 1 d .
H7 H 0.5343 0.6005 0.1955 0.026 Uiso 1 1 calc R
C8 C 0.58657(14) 0.66791(15) 0.25290(10) 0.0253(7) Uani 1 1 d .
H8 H 0.6077 0.6370 0.2790 0.030 Uiso 1 1 calc R
C9 C 0.59079(14) 0.74210(15) 0.25364(10) 0.0264(7) Uani 1 1 d .
H9 H 0.6154 0.7699 0.2803 0.032 Uiso 1 1 calc R
C10 C 0.55177(14) 0.76821(15) 0.20741(10) 0.0249(7) Uani 1 1 d .
H10 H 0.5462 0.8163 0.1977 0.030 Uiso 1 1 calc R
C11 C 0.39549(15) 0.33482(14) 0.14760(10) 0.0238(7) Uani 1 1 d .
C12 C 0.46102(16) 0.34593(15) 0.17803(10) 0.0298(7) Uani 1 1 d .
H12 H 0.5000 0.3674 0.1672 0.036 Uiso 1 1 calc R
C13 C 0.45846(18) 0.31950(16) 0.22760(11) 0.0398(9) Uani 1 1 d .
H13 H 0.4953 0.3200 0.2557 0.048 Uiso 1 1 calc R
C14 C 0.3919(2) 0.29255(15) 0.22755(12) 0.0421(9) Uani 1 1 d .
H14 H 0.3760 0.2711 0.2558 0.051 Uiso 1 1 calc R
C15 C 0.35212(17) 0.30239(14) 0.17863(11) 0.0324(8) Uani 1 1 d .
H15 H 0.3049 0.2896 0.1684 0.039 Uiso 1 1 calc R
C16 C 0.34835(15) 0.49607(14) 0.18870(10) 0.0235(7) Uani 1 1 d .
C17 C 0.41408(15) 0.49970(14) 0.21964(10) 0.0271(7) Uani 1 1 d .
H17 H 0.4544 0.5201 0.2101 0.032 Uiso 1 1 calc R
C18 C 0.41005(17) 0.46781(15) 0.26737(11) 0.0319(8) Uani 1 1 d .
H18 H 0.4468 0.4640 0.2954 0.038 Uiso 1 1 calc R
C19 C 0.34203(17) 0.44282(15) 0.26572(11) 0.0319(8) Uani 1 1 d .
H19 H 0.3247 0.4189 0.2924 0.038 Uiso 1 1 calc R
C20 C 0.30392(15) 0.45968(14) 0.21732(11) 0.0278(7) Uani 1 1 d .
H20 H 0.2566 0.4486 0.2058 0.033 Uiso 1 1 calc R
C21 C 0.89368(15) 0.64832(16) 0.05288(11) 0.0358(8) Uani 1 1 d .
H21X H 0.9166 0.6158 0.0318 0.043 Uiso 1 1 calc R
H21Y H 0.9222 0.6916 0.0582 0.043 Uiso 1 1 calc R
C22 C 0.89279(16) 0.61392(17) 0.10438(12) 0.0427(9) Uani 1 1 d .
H22X H 0.8652 0.5700 0.0991 0.051 Uiso 1 1 calc R
H22Y H 0.9408 0.6006 0.1192 0.051 Uiso 1 1 calc R
C23 C 0.86352(17) 0.65944(18) 0.14223(12) 0.0468(9) Uani 1 1 d .
H23X H 0.8631 0.6316 0.1737 0.056 Uiso 1 1 calc R
H23Y H 0.8148 0.6708 0.1279 0.056 Uiso 1 1 calc R
C24 C 0.90218(18) 0.72843(19) 0.15675(13) 0.0540(10) Uani 1 1 d .
H24X H 0.9511 0.7183 0.1693 0.081 Uiso 1 1 calc R
H24Y H 0.8818 0.7522 0.1835 0.081 Uiso 1 1 calc R
H24Z H 0.8984 0.7590 0.1267 0.081 Uiso 1 1 calc R
C25 C 0.79409(15) 0.76423(15) 0.03425(11) 0.0316(7) Uani 1 1 d .
H25X H 0.7479 0.7787 0.0160 0.038 Uiso 1 1 calc R
H25Y H 0.7919 0.7657 0.0712 0.038 Uiso 1 1 calc R
C26 C 0.84631(16) 0.81965(15) 0.02363(12) 0.0368(8) Uani 1 1 d .
H26X H 0.8442 0.8243 -0.0137 0.044 Uiso 1 1 calc R
H26Y H 0.8936 0.8039 0.0384 0.044 Uiso 1 1 calc R
C27 C 0.83242(19) 0.89130(16) 0.04590(14) 0.0530(10) Uani 1 1 d .
H27X H 0.8343 0.8864 0.0832 0.064 Uiso 1 1 calc R
H27Y H 0.7850 0.9068 0.0311 0.064 Uiso 1 1 calc R
C28 C 0.8847(2) 0.94858(18) 0.03574(15) 0.0669(12) Uani 1 1 d .
H28X H 0.9313 0.9355 0.0527 0.100 Uiso 1 1 calc R
H28Y H 0.8716 0.9939 0.0491 0.100 Uiso 1 1 calc R
H28Z H 0.8844 0.9526 -0.0010 0.100 Uiso 1 1 calc R
C29 C 0.82671(16) 0.67939(15) -0.04789(11) 0.0329(8) Uani 1 1 d .
H29X H 0.7876 0.7037 -0.0694 0.039 Uiso 1 1 calc R
H29Y H 0.8687 0.7086 -0.0475 0.039 Uiso 1 1 calc R
C30 C 0.83796(17) 0.60804(16) -0.07128(11) 0.0383(8) Uani 1 1 d .
H30X H 0.7944 0.5806 -0.0747 0.046 Uiso 1 1 calc R
H30Y H 0.8739 0.5819 -0.0480 0.046 Uiso 1 1 calc R
C31 C 0.86031(19) 0.61422(17) -0.12334(12) 0.0480(10) Uani 1 1 d .
H31X H 0.8215 0.6335 -0.1481 0.058 Uiso 1 1 calc R
H31Y H 0.8997 0.6475 -0.1211 0.058 Uiso 1 1 calc R
C32 C 0.8814(2) 0.5444(2) -0.14190(15) 0.0757(13) Uani 1 1 d .
H32X H 0.9195 0.5250 -0.1173 0.113 Uiso 1 1 calc R
H32Y H 0.8967 0.5505 -0.1749 0.113 Uiso 1 1 calc R
H32Z H 0.8418 0.5121 -0.1457 0.113 Uiso 1 1 calc R
C33 C 0.76582(14) 0.44723(15) 0.16956(11) 0.0286(7) Uani 1 1 d .
H33X H 0.7908 0.4392 0.1406 0.034 Uiso 1 1 calc R
H33Y H 0.7549 0.4982 0.1700 0.034 Uiso 1 1 calc R
C34 C 0.81582(15) 0.43023(17) 0.21874(11) 0.0352(8) Uani 1 1 d .
H34X H 0.7953 0.4469 0.2483 0.042 Uiso 1 1 calc R
H34Y H 0.8213 0.3785 0.2218 0.042 Uiso 1 1 calc R
C35 C 0.88724(16) 0.46390(18) 0.22074(13) 0.0488(10) Uani 1 1 d .
H35X H 0.8810 0.5150 0.2141 0.059 Uiso 1 1 calc R
H35Y H 0.9135 0.4583 0.2556 0.059 Uiso 1 1 calc R
C36 C 0.92982(17) 0.43371(19) 0.18339(14) 0.0574(11) Uani 1 1 d .
H36X H 0.9386 0.3836 0.1908 0.086 Uiso 1 1 calc R
H36Y H 0.9741 0.4589 0.1865 0.086 Uiso 1 1 calc R
H36Z H 0.9044 0.4390 0.1486 0.086 Uiso 1 1 calc R
C37 C 0.71034(16) 0.30709(15) 0.15527(10) 0.0304(7) Uani 1 1 d .
H37X H 0.7313 0.2935 0.1904 0.037 Uiso 1 1 calc R
H37Y H 0.6682 0.2780 0.1456 0.037 Uiso 1 1 calc R
C38 C 0.76132(15) 0.28795(15) 0.11988(11) 0.0322(7) Uani 1 1 d .
H38X H 0.8046 0.3152 0.1296 0.039 Uiso 1 1 calc R
H38Y H 0.7412 0.3009 0.0845 0.039 Uiso 1 1 calc R
C39 C 0.77816(17) 0.20874(17) 0.12236(12) 0.0445(9) Uani 1 1 d .
H39X H 0.7851 0.1934 0.1584 0.053 Uiso 1 1 calc R
H39Y H 0.7380 0.1824 0.1039 0.053 Uiso 1 1 calc R
C40 C 0.84117(19) 0.19042(19) 0.10009(13) 0.0590(11) Uani 1 1 d .
H40X H 0.8329 0.2011 0.0636 0.089 Uiso 1 1 calc R
H40Y H 0.8512 0.1401 0.1051 0.089 Uiso 1 1 calc R
H40Z H 0.8807 0.2180 0.1170 0.089 Uiso 1 1 calc R
C41 C 0.65239(15) 0.39995(15) 0.21773(10) 0.0289(7) Uani 1 1 d .
H41X H 0.6168 0.3627 0.2173 0.035 Uiso 1 1 calc R
H41Y H 0.6915 0.3881 0.2450 0.035 Uiso 1 1 calc R
C42 C 0.62148(16) 0.46986(16) 0.23063(11) 0.0342(8) Uani 1 1 d .
H42X H 0.5777 0.4777 0.2068 0.041 Uiso 1 1 calc R
H42Y H 0.6538 0.5082 0.2252 0.041 Uiso 1 1 calc R
C43 C 0.60676(18) 0.47437(18) 0.28493(12) 0.0472(10) Uani 1 1 d .
H43X H 0.5748 0.5142 0.2875 0.057 Uiso 1 1 calc R
H43Y H 0.5834 0.4305 0.2931 0.057 Uiso 1 1 calc R
C44 C 0.6723(2) 0.4847(2) 0.32352(13) 0.0834(15) Uani 1 1 d .
H44X H 0.7018 0.4428 0.3239 0.125 Uiso 1 1 calc R
H44Y H 0.6601 0.4917 0.3574 0.125 Uiso 1 1 calc R
H44Z H 0.6974 0.5261 0.3141 0.125 Uiso 1 1 calc R
C45 C 0.35130(15) 0.15870(15) 0.08363(11) 0.0296(7) Uani 1 1 d .
H45X H 0.3642 0.1773 0.1187 0.035 Uiso 1 1 calc R
H45Y H 0.3173 0.1920 0.0649 0.035 Uiso 1 1 calc R
C46 C 0.31430(17) 0.08948(16) 0.08739(12) 0.0400(9) Uani 1 1 d .
H46X H 0.2994 0.0708 0.0526 0.048 Uiso 1 1 calc R
H46Y H 0.3475 0.0553 0.1060 0.048 Uiso 1 1 calc R
C47 C 0.25234(16) 0.09422(17) 0.11357(12) 0.0416(9) Uani 1 1 d .
H47X H 0.2676 0.1129 0.1484 0.050 Uiso 1 1 calc R
H47Y H 0.2197 0.1289 0.0950 0.050 Uiso 1 1 calc R
C48 C 0.21415(19) 0.02715(18) 0.11772(14) 0.0618(12) Uani 1 1 d .
H48X H 0.1963 0.0093 0.0835 0.093 Uiso 1 1 calc R
H48Y H 0.1754 0.0357 0.1360 0.093 Uiso 1 1 calc R
H48Z H 0.2456 -0.0077 0.1363 0.093 Uiso 1 1 calc R
C49 C 0.39895(16) 0.12072(16) -0.01000(11) 0.0369(8) Uani 1 1 d .
H49X H 0.3761 0.0752 -0.0053 0.044 Uiso 1 1 calc R
H49Y H 0.3642 0.1520 -0.0301 0.044 Uiso 1 1 calc R
C50 C 0.45754(18) 0.10839(18) -0.03940(12) 0.0467(9) Uani 1 1 d .
H50X H 0.4806 0.0634 -0.0279 0.056 Uiso 1 1 calc R
H50Y H 0.4921 0.1465 -0.0311 0.056 Uiso 1 1 calc R
C51 C 0.43540(19) 0.1056(2) -0.09748(13) 0.0544(10) Uani 1 1 d .
H51X H 0.4218 0.1537 -0.1097 0.065 Uiso 1 1 calc R
H51Y H 0.4761 0.0918 -0.1130 0.065 Uiso 1 1 calc R
C52 C 0.3778(2) 0.05706(19) -0.11625(14) 0.0621(11) Uani 1 1 d .
H52X H 0.3894 0.0096 -0.1030 0.093 Uiso 1 1 calc R
H52Y H 0.3704 0.0561 -0.1536 0.093 Uiso 1 1 calc R
H52Z H 0.3355 0.0733 -0.1046 0.093 Uiso 1 1 calc R
C53 C 0.48366(17) 0.09205(18) 0.08593(13) 0.0470(9) Uani 1 1 d .
H53X H 0.4576 0.0471 0.0822 0.056 Uiso 1 1 calc R
H53Y H 0.5246 0.0864 0.0688 0.056 Uiso 1 1 calc R
C54 C 0.50839(18) 0.10523(19) 0.14172(13) 0.0530(10) Uani 1 1 d .
H54X H 0.4678 0.1171 0.1580 0.064 Uiso 1 1 calc R
H54Y H 0.5287 0.0611 0.1575 0.064 Uiso 1 1 calc R
C55 C 0.5599(2) 0.1617(2) 0.15273(14) 0.0738(14) Uani 1 1 d .
H55X H 0.5384 0.2072 0.1406 0.089 Uiso 1 1 calc R
H55Y H 0.5987 0.1526 0.1339 0.089 Uiso 1 1 calc R
C56 C 0.5882(2) 0.1673(2) 0.20928(13) 0.0793(14) Uani 1 1 d .
H56X H 0.5495 0.1684 0.2285 0.119 Uiso 1 1 calc R
H56Y H 0.6155 0.2106 0.2158 0.119 Uiso 1 1 calc R
H56Z H 0.6177 0.1265 0.2200 0.119 Uiso 1 1 calc R
C57 C 0.26329(14) 0.64718(15) 0.24603(10) 0.0268(7) Uani 1 1 d .
H57X H 0.2797 0.5985 0.2543 0.032 Uiso 1 1 calc R
H57Y H 0.2559 0.6699 0.2782 0.032 Uiso 1 1 calc R
C58 C 0.19452(14) 0.64365(15) 0.21044(11) 0.0284(7) Uani 1 1 d .
H58X H 0.2009 0.6177 0.1792 0.034 Uiso 1 1 calc R
H58Y H 0.1794 0.6921 0.2002 0.034 Uiso 1 1 calc R
C59 C 0.13814(15) 0.60788(17) 0.23403(12) 0.0392(8) Uani 1 1 d .
H59X H 0.1515 0.5582 0.2416 0.047 Uiso 1 1 calc R
H59Y H 0.1344 0.6314 0.2667 0.047 Uiso 1 1 calc R
C60 C 0.06822(17) 0.6095(2) 0.20007(15) 0.0634(12) Uani 1 1 d .
H60X H 0.0550 0.6585 0.1918 0.095 Uiso 1 1 calc R
H60Y H 0.0335 0.5876 0.2178 0.095 Uiso 1 1 calc R
H60Z H 0.0707 0.5836 0.1686 0.095 Uiso 1 1 calc R
C61 C 0.40814(15) 0.67595(16) 0.26774(10) 0.0306(7) Uani 1 1 d .
H61X H 0.4229 0.6273 0.2615 0.037 Uiso 1 1 calc R
H61Y H 0.4456 0.7078 0.2608 0.037 Uiso 1 1 calc R
C62 C 0.40354(16) 0.68194(19) 0.32371(11) 0.0435(9) Uani 1 1 d .
H62X H 0.3935 0.7315 0.3316 0.052 Uiso 1 1 calc R
H62Y H 0.3645 0.6526 0.3311 0.052 Uiso 1 1 calc R
C63 C 0.46931(19) 0.6590(3) 0.35769(13) 0.0752(14) Uani 1 1 d .
H63X H 0.4797 0.6100 0.3485 0.090 Uiso 1 1 calc R
H63Y H 0.5077 0.6890 0.3501 0.090 Uiso 1 1 calc R
C64 C 0.4688(2) 0.6616(3) 0.41318(14) 0.111(2) Uani 1 1 d .
H64X H 0.4690 0.7109 0.4243 0.167 Uiso 1 1 calc R
H64Y H 0.5101 0.6376 0.4312 0.167 Uiso 1 1 calc R
H64Z H 0.4271 0.6381 0.4208 0.167 Uiso 1 1 calc R
C65 C 0.31185(16) 0.78775(15) 0.23381(11) 0.0335(8) Uani 1 1 d .
H65X H 0.2660 0.8011 0.2145 0.040 Uiso 1 1 calc R
H65Y H 0.3106 0.7941 0.2706 0.040 Uiso 1 1 calc R
C66 C 0.3708(2) 0.83631(19) 0.21712(15) 0.0689(13) Uani 1 1 d .
H66X H 0.4124 0.8334 0.2438 0.083 Uiso 1 1 calc R
H66Y H 0.3834 0.8169 0.1853 0.083 Uiso 1 1 calc R
C67 C 0.3534(2) 0.9067(2) 0.20910(16) 0.0842(15) Uani 1 1 d .
H67X H 0.3421 0.9273 0.2410 0.101 Uiso 1 1 calc R
H67Y H 0.3116 0.9104 0.1825 0.101 Uiso 1 1 calc R
C68 C 0.41379(19) 0.94869(19) 0.19213(14) 0.0625(12) Uani 1 1 d .
H68X H 0.4552 0.9447 0.2183 0.094 Uiso 1 1 calc R
H68Y H 0.4006 0.9984 0.1875 0.094 Uiso 1 1 calc R
H68Z H 0.4237 0.9295 0.1599 0.094 Uiso 1 1 calc R
C69 C 0.20961(16) 0.66695(15) 0.02763(11) 0.0351(8) Uani 1 1 d .
H69X H 0.1867 0.6957 -0.0013 0.042 Uiso 1 1 calc R
H69Y H 0.2422 0.6345 0.0144 0.042 Uiso 1 1 calc R
C70 C 0.15416(18) 0.62292(19) 0.04809(14) 0.0535(10) Uani 1 1 d .
H70X H 0.1219 0.6551 0.0618 0.064 Uiso 1 1 calc R
H70Y H 0.1770 0.5932 0.0765 0.064 Uiso 1 1 calc R
C71 C 0.1121(2) 0.5750(2) 0.00710(19) 0.0850(15) Uani 1 1 d .
H71X H 0.1448 0.5467 -0.0093 0.102 Uiso 1 1 calc R
H71Y H 0.0839 0.5420 0.0240 0.102 Uiso 1 1 calc R
C72 C 0.0665(3) 0.6133(3) -0.03199(19) 0.150(3) Uani 1 1 d .
H72X H 0.0419 0.6500 -0.0161 0.225 Uiso 1 1 calc R
H72Y H 0.0328 0.5807 -0.0509 0.225 Uiso 1 1 calc R
H72Z H 0.0940 0.6352 -0.0555 0.225 Uiso 1 1 calc R
C73 C 0.29640(15) 0.78533(14) 0.03212(11) 0.0295(7) Uani 1 1 d .
H73X H 0.3316 0.7588 0.0170 0.035 Uiso 1 1 calc R
H73Y H 0.2590 0.7985 0.0039 0.035 Uiso 1 1 calc R
C74 C 0.32986(17) 0.85278(16) 0.05520(13) 0.0428(9) Uani 1 1 d .
H74X H 0.3719 0.8406 0.0798 0.051 Uiso 1 1 calc R
H74Y H 0.2972 0.8770 0.0742 0.051 Uiso 1 1 calc R
C75 C 0.35011(19) 0.90354(18) 0.01480(15) 0.0591(11) Uani 1 1 d .
H75X H 0.3812 0.9405 0.0320 0.071 Uiso 1 1 calc R
H75Y H 0.3761 0.8771 -0.0081 0.071 Uiso 1 1 calc R
C76 C 0.2873(2) 0.93825(18) -0.01687(14) 0.0629(12) Uani 1 1 d .
H76X H 0.2561 0.9018 -0.0337 0.094 Uiso 1 1 calc R
H76Y H 0.3025 0.9688 -0.0426 0.094 Uiso 1 1 calc R
H76Z H 0.2628 0.9665 0.0054 0.094 Uiso 1 1 calc R
C77 C 0.19331(16) 0.78065(17) 0.09750(11) 0.0390(8) Uani 1 1 d .
H77X H 0.1675 0.7504 0.1183 0.047 Uiso 1 1 calc R
H77Y H 0.2174 0.8171 0.1205 0.047 Uiso 1 1 calc R
C78 C 0.14026(17) 0.81789(18) 0.05735(12) 0.0465(10) Uani 1 1 d .
H78X H 0.1137 0.7820 0.0352 0.056 Uiso 1 1 calc R
H78Y H 0.1651 0.8477 0.0357 0.056 Uiso 1 1 calc R
C79 C 0.0889(2) 0.8647(2) 0.08170(16) 0.0788(14) Uani 1 1 d .
H79X H 0.1160 0.9014 0.1027 0.095 Uiso 1 1 calc R
H79Y H 0.0579 0.8890 0.0539 0.095 Uiso 1 1 calc R
C80 C 0.0475(2) 0.8296(2) 0.11229(16) 0.0853(16) Uani 1 1 d .
H80X H 0.0240 0.7898 0.0934 0.128 Uiso 1 1 calc R
H80Y H 0.0128 0.8624 0.1215 0.128 Uiso 1 1 calc R
H80Z H 0.0768 0.8124 0.1433 0.128 Uiso 1 1 calc R
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'
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 Cu1 109.49(8) . .
C1 Se1 Cu6 100.90(8) . .
Cu1 Se1 Cu6 65.938(13) . .
C1 Se1 Cu7 96.95(8) . .
Cu1 Se1 Cu7 124.099(16) . .
Cu6 Se1 Cu7 61.104(13) . .
C6 Se2 Cu2 101.27(8) . .
C6 Se2 Cu1 108.45(8) . .
Cu2 Se2 Cu1 70.291(13) . .
C6 Se2 Cu10 107.66(8) . .
Cu2 Se2 Cu10 60.408(13) . .
Cu1 Se2 Cu10 122.955(16) . .
C11 Se3 Cu3 109.02(8) . .
C11 Se3 Cu4 102.28(9) . .
Cu3 Se3 Cu4 66.140(13) . .
C11 Se3 Cu9 98.15(8) . .
Cu3 Se3 Cu9 123.366(16) . .
Cu4 Se3 Cu9 59.912(13) . .
C16 Se4 Cu2 103.29(8) . .
C16 Se4 Cu3 108.99(8) . .
Cu2 Se4 Cu3 69.914(14) . .
C16 Se4 Cu10 106.06(8) . .
Cu2 Se4 Cu10 60.705(13) . .
Cu3 Se4 Cu10 124.269(15) . .
Cu4 Se5 Cu2 116.411(16) . .
Cu4 Se5 Cu6 106.172(15) . .
Cu2 Se5 Cu6 116.201(16) . .
Cu4 Se5 Cu5 78.343(14) . 3_665
Cu2 Se5 Cu5 67.697(13) . 3_665
Cu6 Se5 Cu5 77.777(14) . 3_665
Cu4 Se5 Cu8 65.666(13) . .
Cu2 Se5 Cu8 176.038(16) . .
Cu6 Se5 Cu8 65.400(13) . .
Cu5 Se5 Cu8 116.254(15) 3_665 .
Cu9 Se6 Cu1 75.469(15) . 3_665
Cu9 Se6 Cu4 64.163(14) . .
Cu1 Se6 Cu4 77.659(14) 3_665 .
Cu9 Se6 Cu8 119.307(16) . .
Cu1 Se6 Cu8 123.406(16) 3_665 .
Cu4 Se6 Cu8 65.748(13) . .
Cu9 Se6 Cu5 117.604(16) . .
Cu1 Se6 Cu5 63.443(13) 3_665 .
Cu4 Se6 Cu5 62.743(13) . .
Cu8 Se6 Cu5 61.833(13) . .
Cu7 Se7 Cu3 74.689(15) . 3_665
Cu7 Se7 Cu6 65.591(14) . .
Cu3 Se7 Cu6 77.115(14) 3_665 .
Cu7 Se7 Cu8 121.797(16) . .
Cu3 Se7 Cu8 122.452(16) 3_665 .
Cu6 Se7 Cu8 66.123(13) . .
Cu7 Se7 Cu5 117.710(16) . .
Cu3 Se7 Cu5 62.547(13) 3_665 .
Cu6 Se7 Cu5 62.440(13) . .
Cu8 Se7 Cu5 61.586(13) . .
Se1 Cu1 Se6 123.349(17) . 3_665
Se1 Cu1 Se2 112.764(16) . .
Se6 Cu1 Se2 110.534(17) 3_665 .
Se1 Cu1 Cu5 127.204(17) . 3_665
Se6 Cu1 Cu5 62.206(13) 3_665 3_665
Se2 Cu1 Cu5 111.386(16) . 3_665
Se1 Cu1 Cu6 58.799(13) . .
Se6 Cu1 Cu6 111.264(16) 3_665 .
Se2 Cu1 Cu6 132.231(17) . .
Cu5 Cu1 Cu6 70.416(14) 3_665 .
Se1 Cu1 Cu2 136.340(17) . .
Se6 Cu1 Cu2 98.520(15) 3_665 .
Se2 Cu1 Cu2 54.497(12) . .
Cu5 Cu1 Cu2 59.573(12) 3_665 .
Cu6 Cu1 Cu2 97.153(15) . .
Se1 Cu1 Cu9 72.854(13) . 3_665
Se6 Cu1 Cu9 51.589(12) 3_665 3_665
Se2 Cu1 Cu9 129.152(17) . 3_665
Cu5 Cu1 Cu9 99.848(15) 3_665 3_665
Cu6 Cu1 Cu9 95.200(15) . 3_665
Cu2 Cu1 Cu9 150.105(16) . 3_665
Se1 Cu1 Cu4 86.378(13) . 3_665
Se6 Cu1 Cu4 52.158(12) 3_665 3_665
Se2 Cu1 Cu4 160.465(17) . 3_665
Cu5 Cu1 Cu4 54.843(11) 3_665 3_665
Cu6 Cu1 Cu4 60.397(12) . 3_665
Cu2 Cu1 Cu4 114.396(15) . 3_665
Cu9 Cu1 Cu4 50.857(11) 3_665 3_665
Se5 Cu2 Se4 116.253(17) . .
Se5 Cu2 Se2 114.180(17) . .
Se4 Cu2 Se2 127.417(17) . .
Se5 Cu2 Cu10 167.218(18) . .
Se4 Cu2 Cu10 63.563(14) . .
Se2 Cu2 Cu10 63.938(14) . .
Se5 Cu2 Cu5 56.952(12) . 3_665
Se4 Cu2 Cu5 109.112(16) . 3_665
Se2 Cu2 Cu5 109.913(15) . 3_665
Cu10 Cu2 Cu5 135.814(17) . 3_665
Se5 Cu2 Cu3 72.118(14) . .
Se4 Cu2 Cu3 55.524(12) . .
Se2 Cu2 Cu3 160.957(17) . .
Cu10 Cu2 Cu3 114.009(17) . .
Cu5 Cu2 Cu3 57.101(12) 3_665 .
Se5 Cu2 Cu1 72.089(13) . .
Se4 Cu2 Cu1 158.661(17) . .
Se2 Cu2 Cu1 55.212(12) . .
Cu10 Cu2 Cu1 112.935(17) . .
Cu5 Cu2 Cu1 57.316(12) 3_665 .
Cu3 Cu2 Cu1 114.392(15) . .
Se3 Cu3 Se7 122.622(17) . 3_665
Se3 Cu3 Se4 113.816(16) . .
Se7 Cu3 Se4 108.585(17) 3_665 .
Se3 Cu3 Cu5 127.579(17) . 3_665
Se7 Cu3 Cu5 63.343(13) 3_665 3_665
Se4 Cu3 Cu5 110.881(16) . 3_665
Se3 Cu3 Cu4 58.790(12) . .
Se7 Cu3 Cu4 111.910(16) 3_665 .
Se4 Cu3 Cu4 134.048(17) . .
Cu5 Cu3 Cu4 70.776(14) 3_665 .
Se3 Cu3 Cu2 135.672(17) . .
Se7 Cu3 Cu2 100.198(15) 3_665 .
Se4 Cu3 Cu2 54.561(12) . .
Cu5 Cu3 Cu2 59.945(13) 3_665 .
Cu4 Cu3 Cu2 97.043(15) . .
Se3 Cu3 Cu7 71.745(14) . 3_665
Se7 Cu3 Cu7 52.073(12) 3_665 3_665
Se4 Cu3 Cu7 126.408(17) . 3_665
Cu5 Cu3 Cu7 101.976(15) 3_665 3_665
Cu4 Cu3 Cu7 95.924(15) . 3_665
Cu2 Cu3 Cu7 152.213(17) . 3_665
Se3 Cu3 Cu6 86.372(13) . 3_665
Se7 Cu3 Cu6 52.287(12) 3_665 3_665
Se4 Cu3 Cu6 158.975(17) . 3_665
Cu5 Cu3 Cu6 55.350(12) 3_665 3_665
Cu4 Cu3 Cu6 60.720(12) . 3_665
Cu2 Cu3 Cu6 115.260(15) . 3_665
Cu7 Cu3 Cu6 52.326(11) 3_665 3_665
Se5 Cu4 Se6 118.186(17) . .
Se5 Cu4 Se3 117.577(16) . .
Se6 Cu4 Se3 118.526(17) . .
Se5 Cu4 Cu9 158.066(19) . .
Se6 Cu4 Cu9 55.817(13) . .
Se3 Cu4 Cu9 62.754(13) . .
Se5 Cu4 Cu5 79.979(14) . .
Se6 Cu4 Cu5 61.313(13) . .
Se3 Cu4 Cu5 152.393(18) . .
Cu9 Cu4 Cu5 109.367(16) . .
Se5 Cu4 Cu3 74.396(14) . .
Se6 Cu4 Cu3 165.273(18) . .
Se3 Cu4 Cu3 55.069(12) . .
Cu9 Cu4 Cu3 115.547(17) . .
Cu5 Cu4 Cu3 117.204(16) . .
Se5 Cu4 Cu8 60.710(12) . .
Se6 Cu4 Cu8 58.338(13) . .
Se3 Cu4 Cu8 147.176(17) . .
Cu9 Cu4 Cu8 106.183(16) . .
Cu5 Cu4 Cu8 59.100(13) . .
Cu3 Cu4 Cu8 135.057(17) . .
Se5 Cu4 Cu6 104.158(15) . 3_665
Se6 Cu4 Cu6 102.140(15) . 3_665
Se3 Cu4 Cu6 87.439(14) . 3_665
Cu9 Cu4 Cu6 97.775(15) . 3_665
Cu5 Cu4 Cu6 66.787(13) . 3_665
Cu3 Cu4 Cu6 65.746(13) . 3_665
Cu8 Cu4 Cu6 125.346(15) . 3_665
Se5 Cu4 Cu1 133.747(16) . 3_665
Se6 Cu4 Cu1 50.183(11) . 3_665
Se3 Cu4 Cu1 102.349(14) . 3_665
Cu9 Cu4 Cu1 61.721(13) . 3_665
Cu5 Cu4 Cu1 54.667(12) . 3_665
Cu3 Cu4 Cu1 115.983(15) . 3_665
Cu8 Cu4 Cu1 97.612(14) . 3_665
Cu6 Cu4 Cu1 53.054(11) 3_665 3_665
Se5 Cu4 Cu5 51.578(11) . 3_665
Se6 Cu4 Cu5 126.320(15) . 3_665
Se3 Cu4 Cu5 107.700(15) . 3_665
Cu9 Cu4 Cu5 150.290(17) . 3_665
Cu5 Cu4 Cu5 65.049(14) . 3_665
Cu3 Cu4 Cu5 53.976(11) . 3_665
Cu8 Cu4 Cu5 95.648(14) . 3_665
Cu6 Cu4 Cu5 52.667(11) 3_665 3_665
Cu1 Cu4 Cu5 96.105(13) 3_665 3_665
Se5 Cu5 Se6 128.635(16) 3_665 .
Se5 Cu5 Cu3 74.346(14) 3_665 3_665
Se6 Cu5 Cu3 134.017(17) . 3_665
Se5 Cu5 Cu1 74.294(14) 3_665 3_665
Se6 Cu5 Cu1 54.351(12) . 3_665
Cu3 Cu5 Cu1 126.032(16) 3_665 3_665
Se5 Cu5 Se7 128.456(16) 3_665 .
Se6 Cu5 Se7 92.265(14) . .
Cu3 Cu5 Se7 54.109(12) 3_665 .
Cu1 Cu5 Se7 134.894(17) 3_665 .
Se5 Cu5 Cu8 167.197(18) 3_665 .
Se6 Cu5 Cu8 57.657(12) . .
Cu3 Cu5 Cu8 109.710(17) 3_665 .
Cu1 Cu5 Cu8 110.565(16) 3_665 .
Se7 Cu5 Cu8 56.904(12) . .
Se5 Cu5 Cu6 110.304(16) 3_665 .
Se6 Cu5 Cu6 119.283(16) . .
Cu3 Cu5 Cu6 69.983(14) 3_665 .
Cu1 Cu5 Cu6 163.523(17) 3_665 .
Se7 Cu5 Cu6 55.257(12) . .
Cu8 Cu5 Cu6 61.694(13) . .
Se5 Cu5 Cu4 110.916(17) 3_665 .
Se6 Cu5 Cu4 55.944(12) . .
Cu3 Cu5 Cu4 163.126(18) 3_665 .
Cu1 Cu5 Cu4 70.489(14) 3_665 .
Se7 Cu5 Cu4 118.556(16) . .
Cu8 Cu5 Cu4 61.747(13) . .
Cu6 Cu5 Cu4 93.309(15) . .
Se5 Cu5 Cu2 55.351(12) 3_665 3_665
Se6 Cu5 Cu2 95.828(15) . 3_665
Cu3 Cu5 Cu2 62.953(13) 3_665 3_665
Cu1 Cu5 Cu2 63.111(13) 3_665 3_665
Se7 Cu5 Cu2 96.209(14) . 3_665
Cu8 Cu5 Cu2 137.443(18) . 3_665
Cu6 Cu5 Cu2 132.885(17) . 3_665
Cu4 Cu5 Cu2 133.569(17) . 3_665
Se5 Cu5 Cu6 50.583(11) 3_665 3_665
Se6 Cu5 Cu6 94.643(13) . 3_665
Cu3 Cu5 Cu6 123.629(16) 3_665 3_665
Cu1 Cu5 Cu6 55.057(12) 3_665 3_665
Se7 Cu5 Cu6 169.962(16) . 3_665
Cu8 Cu5 Cu6 121.693(15) . 3_665
Cu6 Cu5 Cu6 114.814(14) . 3_665
Cu4 Cu5 Cu6 60.449(12) . 3_665
Cu2 Cu5 Cu6 90.331(14) 3_665 3_665
Se5 Cu5 Cu4 50.079(11) 3_665 3_665
Se6 Cu5 Cu4 170.700(16) . 3_665
Cu3 Cu5 Cu4 55.249(12) 3_665 3_665
Cu1 Cu5 Cu4 123.068(16) 3_665 3_665
Se7 Cu5 Cu4 94.398(14) . 3_665
Cu8 Cu5 Cu4 121.542(15) . 3_665
Cu6 Cu5 Cu4 60.321(13) . 3_665
Cu4 Cu5 Cu4 114.951(14) . 3_665
Cu2 Cu5 Cu4 89.899(13) 3_665 3_665
Cu6 Cu5 Cu4 77.960(12) 3_665 3_665
Se5 Cu6 Se7 117.990(17) . .
Se5 Cu6 Se1 117.884(16) . .
Se7 Cu6 Se1 117.441(16) . .
Se5 Cu6 Cu7 158.633(18) . .
Se7 Cu6 Cu7 55.471(13) . .
Se1 Cu6 Cu7 62.176(13) . .
Se5 Cu6 Cu5 79.705(14) . .
Se7 Cu6 Cu5 62.303(13) . .
Se1 Cu6 Cu5 153.228(17) . .
Cu7 Cu6 Cu5 109.235(16) . .
Se5 Cu6 Cu1 74.551(14) . .
Se7 Cu6 Cu1 166.261(18) . .
Se1 Cu6 Cu1 55.263(12) . .
Cu7 Cu6 Cu1 115.014(17) . .
Cu5 Cu6 Cu1 118.057(17) . .
Se5 Cu6 Cu8 60.575(12) . .
Se7 Cu6 Cu8 58.115(12) . .
Se1 Cu6 Cu8 146.111(17) . .
Cu7 Cu6 Cu8 106.486(16) . .
Cu5 Cu6 Cu8 59.128(13) . .
Cu1 Cu6 Cu8 135.010(17) . .
Se5 Cu6 Cu4 104.301(15) . 3_665
Se7 Cu6 Cu4 103.192(15) . 3_665
Se1 Cu6 Cu4 88.201(14) . 3_665
Cu7 Cu6 Cu4 97.066(15) . 3_665
Cu5 Cu6 Cu4 67.012(13) . 3_665
Cu1 Cu6 Cu4 66.549(13) . 3_665
Cu8 Cu6 Cu4 125.627(16) . 3_665
Se5 Cu6 Cu3 133.601(16) . 3_665
Se7 Cu6 Cu3 50.598(11) . 3_665
Se1 Cu6 Cu3 102.887(14) . 3_665
Cu7 Cu6 Cu3 61.113(12) . 3_665
Cu5 Cu6 Cu3 54.667(12) . 3_665
Cu1 Cu6 Cu3 117.197(15) . 3_665
Cu8 Cu6 Cu3 97.245(14) . 3_665
Cu4 Cu6 Cu3 53.534(11) 3_665 3_665
Se5 Cu6 Cu5 51.640(11) . 3_665
Se7 Cu6 Cu5 127.464(16) . 3_665
Se1 Cu6 Cu5 108.402(15) . 3_665
Cu7 Cu6 Cu5 149.667(17) . 3_665
Cu5 Cu6 Cu5 65.186(14) . 3_665
Cu1 Cu6 Cu5 54.528(12) . 3_665
Cu8 Cu6 Cu5 95.902(14) . 3_665
Cu4 Cu6 Cu5 52.764(11) 3_665 3_665
Cu3 Cu6 Cu5 96.512(13) 3_665 3_665
P1 Cu7 Se7 140.67(3) . .
P1 Cu7 Cu6 160.25(3) . .
Se7 Cu7 Cu6 58.938(13) . .
P1 Cu7 Se1 103.54(3) . .
Se7 Cu7 Se1 115.458(17) . .
Cu6 Cu7 Se1 56.719(12) . .
P1 Cu7 Cu3 123.79(3) . 3_665
Se7 Cu7 Cu3 53.237(12) . 3_665
Cu6 Cu7 Cu3 66.561(13) . 3_665
Se1 Cu7 Cu3 103.060(15) . 3_665
P2 Cu8 Se7 110.26(2) . .
P2 Cu8 Se6 111.45(3) . .
Se7 Cu8 Se6 97.103(15) . .
P2 Cu8 Se5 117.99(2) . .
Se7 Cu8 Se5 109.195(15) . .
Se6 Cu8 Se5 108.817(16) . .
P2 Cu8 Cu5 165.47(3) . .
Se7 Cu8 Cu5 61.510(13) . .
Se6 Cu8 Cu5 60.510(13) . .
Se5 Cu8 Cu5 76.540(13) . .
P2 Cu8 Cu6 127.94(3) . .
Se7 Cu8 Cu6 55.762(12) . .
Se6 Cu8 Cu6 119.621(16) . .
Se5 Cu8 Cu6 54.025(11) . .
Cu5 Cu8 Cu6 59.179(12) . .
P2 Cu8 Cu4 128.35(3) . .
Se7 Cu8 Cu4 120.563(16) . .
Se6 Cu8 Cu4 55.913(12) . .
Se5 Cu8 Cu4 53.624(12) . .
Cu5 Cu8 Cu4 59.153(12) . .
Cu6 Cu8 Cu4 90.319(14) . .
P3 Cu9 Se6 139.53(3) . .
P3 Cu9 Cu4 160.04(3) . .
Se6 Cu9 Cu4 60.020(13) . .
P3 Cu9 Se3 102.86(3) . .
Se6 Cu9 Se3 117.310(17) . .
Cu4 Cu9 Se3 57.334(12) . .
P3 Cu9 Cu1 124.61(3) . 3_665
Se6 Cu9 Cu1 52.942(12) . 3_665
Cu4 Cu9 Cu1 67.421(13) . 3_665
Se3 Cu9 Cu1 102.734(15) . 3_665
P4 Cu10 P5 121.60(3) . .
P4 Cu10 Cu2 125.71(3) . .
P5 Cu10 Cu2 112.68(2) . .
P4 Cu10 Se4 106.53(2) . .
P5 Cu10 Se4 104.98(3) . .
Cu2 Cu10 Se4 55.732(12) . .
P4 Cu10 Se2 109.72(2) . .
P5 Cu10 Se2 102.55(2) . .
Cu2 Cu10 Se2 55.655(12) . .
Se4 Cu10 Se2 111.326(15) . .
C3 Fe1 C8 103.15(12) . .
C3 Fe1 C7 120.09(12) . .
C8 Fe1 C7 41.01(10) . .
C3 Fe1 C2 40.93(10) . .
C8 Fe1 C2 118.30(11) . .
C7 Fe1 C2 104.98(11) . .
C3 Fe1 C4 40.56(11) . .
C8 Fe1 C4 121.11(11) . .
C7 Fe1 C4 156.94(12) . .
C2 Fe1 C4 68.38(11) . .
C3 Fe1 C9 119.35(12) . .
C8 Fe1 C9 40.59(10) . .
C7 Fe1 C9 68.48(11) . .
C2 Fe1 C9 154.38(11) . .
C4 Fe1 C9 107.44(11) . .
C3 Fe1 C5 68.37(12) . .
C8 Fe1 C5 159.64(11) . .
C7 Fe1 C5 159.27(11) . .
C2 Fe1 C5 68.15(11) . .
C4 Fe1 C5 40.68(10) . .
C9 Fe1 C5 126.14(11) . .
C3 Fe1 C10 157.19(11) . .
C8 Fe1 C10 68.48(11) . .
C7 Fe1 C10 68.27(11) . .
C2 Fe1 C10 161.78(11) . .
C4 Fe1 C10 124.39(12) . .
C9 Fe1 C10 40.75(10) . .
C5 Fe1 C10 111.85(11) . .
C3 Fe1 C1 68.26(11) . .
C8 Fe1 C1 155.57(11) . .
C7 Fe1 C1 122.09(11) . .
C2 Fe1 C1 40.42(10) . .
C4 Fe1 C1 68.01(11) . .
C9 Fe1 C1 163.53(11) . .
C5 Fe1 C1 40.23(10) . .
C10 Fe1 C1 127.70(11) . .
C3 Fe1 C6 158.00(12) . .
C8 Fe1 C6 68.38(11) . .
C7 Fe1 C6 40.43(10) . .
C2 Fe1 C6 123.76(11) . .
C4 Fe1 C6 161.09(12) . .
C9 Fe1 C6 68.18(11) . .
C5 Fe1 C6 126.02(11) . .
C10 Fe1 C6 40.39(10) . .
C1 Fe1 C6 110.66(10) . .
C14 Fe2 C13 40.41(13) . .
C14 Fe2 C18 119.03(12) . .
C13 Fe2 C18 104.41(13) . .
C14 Fe2 C19 105.74(12) . .
C13 Fe2 C19 120.86(12) . .
C18 Fe2 C19 40.54(11) . .
C14 Fe2 C17 155.24(13) . .
C13 Fe2 C17 120.44(13) . .
C18 Fe2 C17 40.91(10) . .
C19 Fe2 C17 68.37(11) . .
C14 Fe2 C15 40.76(12) . .
C13 Fe2 C15 68.50(13) . .
C18 Fe2 C15 155.79(11) . .
C19 Fe2 C15 121.82(12) . .
C17 Fe2 C15 162.57(11) . .
C14 Fe2 C20 124.31(13) . .
C13 Fe2 C20 158.66(12) . .
C18 Fe2 C20 68.05(12) . .
C19 Fe2 C20 40.61(11) . .
C17 Fe2 C20 67.75(11) . .
C15 Fe2 C20 109.74(12) . .
C14 Fe2 C12 67.96(12) . .
C13 Fe2 C12 40.79(11) . .
C18 Fe2 C12 122.54(13) . .
C19 Fe2 C12 158.04(12) . .
C17 Fe2 C12 108.04(12) . .
C15 Fe2 C12 68.03(12) . .
C20 Fe2 C12 159.96(11) . .
C14 Fe2 C11 67.88(11) . .
C13 Fe2 C11 68.18(12) . .
C18 Fe2 C11 160.35(12) . .
C19 Fe2 C11 158.91(12) . .
C17 Fe2 C11 125.85(11) . .
C15 Fe2 C11 40.33(10) . .
C20 Fe2 C11 125.19(12) . .
C12 Fe2 C11 40.20(11) . .
C14 Fe2 C16 162.10(14) . .
C13 Fe2 C16 157.26(13) . .
C18 Fe2 C16 68.12(11) . .
C19 Fe2 C16 68.25(11) . .
C17 Fe2 C16 40.04(10) . .
C15 Fe2 C16 126.90(12) . .
C20 Fe2 C16 40.38(10) . .
C12 Fe2 C16 123.85(11) . .
C11 Fe2 C16 111.31(10) . .
C29 P1 C21 101.61(14) . .
C29 P1 C25 102.55(14) . .
C21 P1 C25 105.23(14) . .
C29 P1 Cu7 114.89(10) . .
C21 P1 Cu7 117.87(11) . .
C25 P1 Cu7 112.91(10) . .
C37 P2 C33 103.68(14) . .
C37 P2 C41 99.27(13) . .
C33 P2 C41 103.67(13) . .
C37 P2 Cu8 112.42(10) . .
C33 P2 Cu8 113.92(9) . .
C41 P2 Cu8 121.56(10) . .
C53 P3 C45 104.01(14) . .
C53 P3 C49 101.73(15) . .
C45 P3 C49 103.15(14) . .
C53 P3 Cu9 120.68(12) . .
C45 P3 Cu9 113.17(10) . .
C49 P3 Cu9 112.11(10) . .
C61 P4 C57 102.35(13) . .
C61 P4 C65 103.53(14) . .
C57 P4 C65 102.82(13) . .
C61 P4 Cu10 118.39(9) . .
C57 P4 Cu10 114.82(9) . .
C65 P4 Cu10 113.04(10) . .
C73 P5 C77 103.00(14) . .
C73 P5 C69 99.63(13) . .
C77 P5 C69 103.96(15) . .
C73 P5 Cu10 116.59(10) . .
C77 P5 Cu10 114.39(10) . .
C69 P5 Cu10 117.11(10) . .
C2 C1 C5 107.7(2) . .
C2 C1 Se1 125.9(2) . .
C5 C1 Se1 125.8(2) . .
C2 C1 Fe1 68.35(15) . .
C5 C1 Fe1 69.32(15) . .
Se1 C1 Fe1 134.22(14) . .
C1 C2 C3 108.3(3) . .
C1 C2 Fe1 71.23(15) . .
C3 C2 Fe1 69.33(16) . .
C4 C3 C2 107.9(3) . .
C4 C3 Fe1 70.11(17) . .
C2 C3 Fe1 69.74(16) . .
C3 C4 C5 108.2(3) . .
C3 C4 Fe1 69.33(17) . .
C5 C4 Fe1 70.35(16) . .
C1 C5 C4 107.9(3) . .
C1 C5 Fe1 70.45(15) . .
C4 C5 Fe1 68.97(16) . .
C7 C6 C10 107.6(2) . .
C7 C6 Se2 127.4(2) . .
C10 C6 Se2 124.7(2) . .
C7 C6 Fe1 68.24(15) . .
C10 C6 Fe1 69.26(15) . .
Se2 C6 Fe1 133.36(13) . .
C6 C7 C8 108.4(2) . .
C6 C7 Fe1 71.32(15) . .
C8 C7 Fe1 69.37(15) . .
C9 C8 C7 107.9(2) . .
C9 C8 Fe1 70.13(15) . .
C7 C8 Fe1 69.62(15) . .
C8 C9 C10 108.3(2) . .
C8 C9 Fe1 69.28(15) . .
C10 C9 Fe1 70.32(15) . .
C6 C10 C9 107.8(2) . .
C6 C10 Fe1 70.35(15) . .
C9 C10 Fe1 68.94(16) . .
C12 C11 C15 107.7(3) . .
C12 C11 Se3 126.6(2) . .
C15 C11 Se3 125.2(2) . .
C12 C11 Fe2 69.03(16) . .
C15 C11 Fe2 68.76(16) . .
Se3 C11 Fe2 133.96(14) . .
C11 C12 C13 108.2(3) . .
C11 C12 Fe2 70.77(16) . .
C13 C12 Fe2 68.82(17) . .
C14 C13 C12 107.6(3) . .
C14 C13 Fe2 69.65(19) . .
C12 C13 Fe2 70.39(17) . .
C13 C14 C15 108.9(3) . .
C13 C14 Fe2 69.94(18) . .
C15 C14 Fe2 70.35(17) . .
C14 C15 C11 107.5(3) . .
C14 C15 Fe2 68.89(17) . .
C11 C15 Fe2 70.91(16) . .
C17 C16 C20 106.8(2) . .
C17 C16 Se4 128.8(2) . .
C20 C16 Se4 124.1(2) . .
C17 C16 Fe2 68.31(16) . .
C20 C16 Fe2 68.53(16) . .
Se4 C16 Fe2 133.20(14) . .
C16 C17 C18 108.8(3) . .
C16 C17 Fe2 71.65(16) . .
C18 C17 Fe2 69.26(16) . .
C19 C18 C17 107.9(3) . .
C19 C18 Fe2 69.79(17) . .
C17 C18 Fe2 69.83(16) . .
C18 C19 C20 107.9(3) . .
C18 C19 Fe2 69.67(16) . .
C20 C19 Fe2 70.30(16) . .
C19 C20 C16 108.6(3) . .
C19 C20 Fe2 69.09(17) . .
C16 C20 Fe2 71.09(16) . .
C22 C21 P1 115.1(2) . .
C23 C22 C21 114.7(3) . .
C22 C23 C24 115.6(3) . .
C26 C25 P1 118.7(2) . .
C25 C26 C27 112.1(3) . .
C26 C27 C28 113.2(3) . .
C30 C29 P1 112.4(2) . .
C29 C30 C31 112.7(3) . .
C32 C31 C30 111.6(3) . .
C34 C33 P2 118.3(2) . .
C35 C34 C33 113.1(3) . .
C36 C35 C34 114.7(3) . .
C38 C37 P2 117.2(2) . .
C37 C38 C39 111.3(3) . .
C40 C39 C38 113.3(3) . .
C42 C41 P2 114.30(19) . .
C41 C42 C43 114.1(3) . .
C44 C43 C42 112.3(3) . .
C46 C45 P3 119.5(2) . .
C47 C46 C45 114.3(3) . .
C48 C47 C46 115.9(3) . .
C50 C49 P3 112.6(2) . .
C49 C50 C51 114.5(3) . .
C52 C51 C50 115.8(3) . .
C54 C53 P3 114.5(3) . .
C55 C54 C53 114.7(3) . .
C54 C55 C56 112.0(3) . .
C58 C57 P4 114.61(19) . .
C57 C58 C59 113.1(2) . .
C60 C59 C58 113.1(3) . .
C62 C61 P4 118.9(2) . .
C63 C62 C61 112.7(3) . .
C64 C63 C62 116.4(3) . .
C66 C65 P4 108.5(2) . .
C67 C66 C65 115.4(4) . .
C66 C67 C68 111.1(4) . .
C70 C69 P5 114.5(2) . .
C69 C70 C71 113.2(3) . .
C72 C71 C70 113.8(4) . .
C74 C73 P5 117.0(2) . .
C73 C74 C75 112.8(3) . .
C76 C75 C74 112.3(3) . .
C78 C77 P5 117.8(2) . .
C77 C78 C79 112.4(3) . .
C80 C79 C78 116.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C1 1.917(3) .
Se1 Cu1 2.3882(5) .
Se1 Cu6 2.4858(4) .
Se1 Cu7 2.6297(5) .
Se2 C6 1.921(3) .
Se2 Cu2 2.4158(5) .
Se2 Cu1 2.4371(4) .
Se2 Cu10 2.6284(5) .
Se3 C11 1.919(3) .
Se3 Cu3 2.3861(5) .
Se3 Cu4 2.4893(4) .
Se3 Cu9 2.6289(5) .
Se4 C16 1.918(3) .
Se4 Cu2 2.4110(4) .
Se4 Cu3 2.4395(4) .
Se4 Cu10 2.6123(5) .
Se5 Cu4 2.3954(4) .
Se5 Cu2 2.4016(4) .
Se5 Cu6 2.4108(4) .
Se5 Cu5 2.4470(4) 3_665
Se5 Cu8 2.5947(4) .
Se6 Cu9 2.3516(5) .
Se6 Cu1 2.3950(4) 3_665
Se6 Cu4 2.4624(4) .
Se6 Cu8 2.5307(5) .
Se6 Cu5 2.6073(5) .
Se7 Cu7 2.3552(5) .
Se7 Cu3 2.3920(4) 3_665
Se7 Cu6 2.4489(4) .
Se7 Cu8 2.5152(4) .
Se7 Cu5 2.6387(5) .
Cu1 Se6 2.3950(4) 3_665
Cu1 Cu5 2.6363(5) 3_665
Cu1 Cu6 2.6536(5) .
Cu1 Cu2 2.7937(5) .
Cu1 Cu9 2.9052(5) 3_665
Cu1 Cu4 3.0460(5) 3_665
Cu2 Cu10 2.5443(5) .
Cu2 Cu5 2.7009(5) 3_665
Cu2 Cu3 2.7792(5) .
Cu3 Se7 2.3920(4) 3_665
Cu3 Cu5 2.6201(5) 3_665
Cu3 Cu4 2.6617(5) .
Cu3 Cu7 2.8798(5) 3_665
Cu3 Cu6 3.0176(5) 3_665
Cu4 Cu9 2.5585(5) .
Cu4 Cu5 2.6421(5) .
Cu4 Cu8 2.7108(5) .
Cu4 Cu6 2.8869(5) 3_665
Cu4 Cu1 3.0460(5) 3_665
Cu4 Cu5 3.0589(5) 3_665
Cu5 Se5 2.4470(4) 3_665
Cu5 Cu3 2.6201(5) 3_665
Cu5 Cu1 2.6363(5) 3_665
Cu5 Cu8 2.6406(5) .
Cu5 Cu6 2.6420(5) .
Cu5 Cu2 2.7009(5) 3_665
Cu5 Cu6 3.0499(5) 3_665
Cu5 Cu4 3.0589(5) 3_665
Cu6 Cu7 2.6033(5) .
Cu6 Cu8 2.7086(5) .
Cu6 Cu4 2.8869(5) 3_665
Cu6 Cu3 3.0176(5) 3_665
Cu6 Cu5 3.0499(5) 3_665
Cu7 P1 2.2174(8) .
Cu7 Cu3 2.8798(5) 3_665
Cu8 P2 2.2158(8) .
Cu9 P3 2.2119(8) .
Cu9 Cu1 2.9052(5) 3_665
Cu10 P4 2.2531(8) .
Cu10 P5 2.2641(8) .
Fe1 C3 2.025(3) .
Fe1 C8 2.027(3) .
Fe1 C7 2.030(3) .
Fe1 C2 2.030(3) .
Fe1 C4 2.035(3) .
Fe1 C9 2.038(3) .
Fe1 C5 2.053(3) .
Fe1 C10 2.056(3) .
Fe1 C1 2.068(3) .
Fe1 C6 2.070(3) .
Fe2 C14 2.021(3) .
Fe2 C13 2.025(3) .
Fe2 C18 2.028(3) .
Fe2 C19 2.029(3) .
Fe2 C17 2.035(3) .
Fe2 C15 2.041(3) .
Fe2 C20 2.045(3) .
Fe2 C12 2.046(3) .
Fe2 C11 2.069(3) .
Fe2 C16 2.079(3) .
P1 C29 1.833(3) .
P1 C21 1.838(3) .
P1 C25 1.843(3) .
P2 C37 1.823(3) .
P2 C33 1.830(3) .
P2 C41 1.833(3) .
P3 C53 1.819(3) .
P3 C45 1.824(3) .
P3 C49 1.864(3) .
P4 C61 1.828(3) .
P4 C57 1.828(3) .
P4 C65 1.839(3) .
P5 C73 1.831(3) .
P5 C77 1.838(3) .
P5 C69 1.841(3) .
C1 C2 1.416(4) .
C1 C5 1.418(4) .
C2 C3 1.418(4) .
C3 C4 1.407(4) .
C4 C5 1.421(4) .
C6 C7 1.417(4) .
C6 C10 1.424(4) .
C7 C8 1.421(4) .
C8 C9 1.410(4) .
C9 C10 1.425(4) .
C11 C12 1.414(4) .
C11 C15 1.417(4) .
C12 C13 1.419(4) .
C13 C14 1.398(4) .
C14 C15 1.415(4) .
C16 C17 1.409(4) .
C16 C20 1.424(4) .
C17 C18 1.420(4) .
C18 C19 1.406(4) .
C19 C20 1.414(4) .
C21 C22 1.520(4) .
C22 C23 1.509(4) .
C23 C24 1.529(4) .
C25 C26 1.524(4) .
C26 C27 1.525(4) .
C27 C28 1.546(4) .
C29 C30 1.521(4) .
C30 C31 1.523(4) .
C31 C32 1.494(4) .
C33 C34 1.533(4) .
C34 C35 1.529(4) .
C35 C36 1.509(4) .
C37 C38 1.523(4) .
C38 C39 1.537(4) .
C39 C40 1.493(4) .
C41 C42 1.520(4) .
C42 C43 1.520(4) .
C43 C44 1.518(5) .
C45 C46 1.510(4) .
C46 C47 1.496(4) .
C47 C48 1.488(4) .
C49 C50 1.507(4) .
C50 C51 1.535(4) .
C51 C52 1.477(4) .
C53 C54 1.504(4) .
C54 C55 1.467(4) .
C55 C56 1.518(5) .
C57 C58 1.514(4) .
C58 C59 1.515(4) .
C59 C60 1.510(4) .
C61 C62 1.510(4) .
C62 C63 1.510(4) .
C63 C64 1.478(5) .
C65 C66 1.594(5) .
C66 C67 1.385(5) .
C67 C68 1.552(5) .
C69 C70 1.537(4) .
C70 C71 1.548(5) .
C71 C72 1.449(6) .
C73 C74 1.520(4) .
C74 C75 1.542(4) .
C75 C76 1.521(5) .
C77 C78 1.533(4) .
C78 C79 1.558(4) .
C79 C80 1.405(5) .
