#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004234.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_7004234
loop_
_publ_author_name
'MacDonald, Daniel G.'
'Corrigan, John F.'
_publ_section_title
;
 New reagents for the synthesis of a series of ferrocenoyl
 functionalized copper and silver chalcogenolate complexes
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5048
_journal_page_last               5053
_journal_paper_doi               10.1039/b804597f
_journal_year                    2008
_chemical_formula_moiety         'C76 H63 Cu2 Fe2 O2 P3 Se2, 3(C4 H10 O)'
_chemical_formula_sum            'C88 H93 Cu2 Fe2 O5 P3 Se2'
_chemical_formula_weight         1720.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.192(2)
_cell_angle_beta                 103.360(2)
_cell_angle_gamma                91.768(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7283(6)
_cell_length_b                   16.8262(5)
_cell_length_c                   17.1464(6)
_cell_measurement_reflns_used    33438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     3970.8(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.1695
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39245
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.722
_refine_diff_density_min         -2.561
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         18212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                11372
_reflns_number_total             18212
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b804597f.txt
_cod_data_source_block           07040b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004234
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
Cu1 Cu 0.60483(5) 0.73199(4) 0.26685(4) 0.02579(16) Uani 1 1 d . . .
Cu2 Cu 0.74094(4) 0.78955(4) 0.21507(3) 0.02238(15) Uani 1 1 d . . .
Fe1 Fe 0.44526(6) 1.06826(5) 0.21539(5) 0.0313(2) Uani 1 1 d . . .
Fe2 Fe 0.82130(6) 0.41805(4) 0.22858(5) 0.02920(19) Uani 1 1 d . . .
Se1 Se 0.57220(4) 0.82923(3) 0.18630(3) 0.02463(13) Uani 1 1 d . . .
Se2 Se 0.75198(4) 0.67121(3) 0.28288(3) 0.02528(13) Uani 1 1 d . . .
P1 P 0.49437(10) 0.67841(8) 0.31380(8) 0.0262(3) Uani 1 1 d . . .
P2 P 0.75032(9) 0.76725(8) 0.08163(7) 0.0210(3) Uani 1 1 d . . .
P3 P 0.84355(9) 0.87696(8) 0.32599(7) 0.0217(3) Uani 1 1 d . . .
O1 O 0.6045(3) 0.9569(2) 0.3352(2) 0.0365(9) Uani 1 1 d . . .
O2 O 0.6325(3) 0.5517(2) 0.1539(2) 0.0385(10) Uani 1 1 d . . .
C1 C 0.5602(4) 1.0047(3) 0.2165(3) 0.0271(11) Uani 1 1 d . . .
C2 C 0.5871(4) 1.0907(3) 0.2554(3) 0.0314(12) Uani 1 1 d . . .
H2A H 0.6237 1.1159 0.3143 0.038 Uiso 1 1 calc R . .
C3 C 0.5533(4) 1.1340(3) 0.1959(4) 0.0396(14) Uani 1 1 d . . .
H3A H 0.5608 1.1955 0.2063 0.048 Uiso 1 1 calc R . .
C4 C 0.5050(4) 1.0771(3) 0.1206(4) 0.0354(13) Uani 1 1 d . . .
H4A H 0.4729 1.0910 0.0684 0.043 Uiso 1 1 calc R . .
C5 C 0.5086(4) 0.9967(3) 0.1321(3) 0.0314(12) Uani 1 1 d . . .
H5A H 0.4802 0.9438 0.0891 0.038 Uiso 1 1 calc R . .
C6 C 0.3610(5) 1.0148(5) 0.2697(4) 0.0549(19) Uani 1 1 d . . .
H6A H 0.3731 0.9641 0.2891 0.066 Uiso 1 1 calc R . .
C7 C 0.3942(5) 1.0975(7) 0.3184(4) 0.077(3) Uani 1 1 d . . .
H7A H 0.4307 1.1164 0.3780 0.092 Uiso 1 1 calc R . .
C8 C 0.3596(5) 1.1483(5) 0.2642(5) 0.067(2) Uani 1 1 d . . .
H8A H 0.3700 1.2100 0.2793 0.080 Uiso 1 1 calc R . .
C9 C 0.3088(4) 1.0974(4) 0.1880(5) 0.0519(17) Uani 1 1 d . . .
H9A H 0.2781 1.1164 0.1385 0.062 Uiso 1 1 calc R . .
C10 C 0.3102(4) 1.0152(4) 0.1906(4) 0.0472(16) Uani 1 1 d . . .
H10A H 0.2802 0.9655 0.1438 0.057 Uiso 1 1 calc R . .
C11 C 0.5817(4) 0.9399(3) 0.2600(3) 0.0285(12) Uani 1 1 d . . .
C12 C 0.7858(4) 0.5144(3) 0.1793(3) 0.0261(11) Uani 1 1 d . . .
C13 C 0.7691(4) 0.4380(3) 0.1156(3) 0.0320(12) Uani 1 1 d . . .
H13A H 0.7071 0.4137 0.0765 0.038 Uiso 1 1 calc R . .
C14 C 0.8553(4) 0.4020(3) 0.1171(3) 0.0373(14) Uani 1 1 d . . .
H14A H 0.8648 0.3483 0.0793 0.045 Uiso 1 1 calc R . .
C15 C 0.9256(4) 0.4561(3) 0.1830(4) 0.0363(13) Uani 1 1 d . . .
H15A H 0.9932 0.4466 0.1996 0.044 Uiso 1 1 calc R . .
C16 C 0.8832(4) 0.5242(3) 0.2218(3) 0.0315(12) Uani 1 1 d . . .
H16A H 0.9155 0.5716 0.2704 0.038 Uiso 1 1 calc R . .
C17 C 0.7573(7) 0.4172(5) 0.3216(5) 0.074(3) Uani 1 1 d . . .
H17A H 0.7176 0.4599 0.3449 0.089 Uiso 1 1 calc R . .
C18 C 0.7249(5) 0.3444(5) 0.2533(5) 0.060(2) Uani 1 1 d . . .
H18A H 0.6588 0.3263 0.2201 0.072 Uiso 1 1 calc R . .
C19 C 0.8046(6) 0.3032(4) 0.2430(5) 0.060(2) Uani 1 1 d . . .
H19A H 0.8051 0.2500 0.2001 0.072 Uiso 1 1 calc R . .
C20 C 0.8825(6) 0.3481(4) 0.3028(4) 0.0579(19) Uani 1 1 d . . .
H20A H 0.9483 0.3327 0.3096 0.070 Uiso 1 1 calc R . .
C21 C 0.8545(6) 0.4176(5) 0.3504(4) 0.062(2) Uani 1 1 d . . .
H21A H 0.8963 0.4610 0.3976 0.074 Uiso 1 1 calc R . .
C22 C 0.7132(4) 0.5693(3) 0.1956(3) 0.0298(12) Uani 1 1 d . . .
C23 C 0.5308(4) 0.5989(3) 0.3656(3) 0.0300(12) Uani 1 1 d . . .
C24 C 0.4870(4) 0.5191(3) 0.3409(3) 0.0365(13) Uani 1 1 d . . .
H24A H 0.4339 0.5036 0.2945 0.044 Uiso 1 1 calc R . .
C25 C 0.5194(5) 0.4618(4) 0.3825(4) 0.0430(15) Uani 1 1 d . . .
H25A H 0.4886 0.4074 0.3643 0.052 Uiso 1 1 calc R . .
C26 C 0.5962(5) 0.4826(4) 0.4501(4) 0.0405(15) Uani 1 1 d . . .
H26A H 0.6175 0.4433 0.4795 0.049 Uiso 1 1 calc R . .
C27 C 0.6411(5) 0.5611(4) 0.4743(4) 0.0443(15) Uani 1 1 d . . .
H27A H 0.6945 0.5758 0.5204 0.053 Uiso 1 1 calc R . .
C28 C 0.6098(4) 0.6196(4) 0.4325(3) 0.0362(13) Uani 1 1 d . . .
H28A H 0.6422 0.6733 0.4495 0.043 Uiso 1 1 calc R . .
C29 C 0.3901(4) 0.6283(3) 0.2319(3) 0.0258(11) Uani 1 1 d . . .
C30 C 0.2993(4) 0.6332(4) 0.2418(4) 0.0375(14) Uani 1 1 d . . .
H30A H 0.2884 0.6655 0.2926 0.045 Uiso 1 1 calc R . .
C31 C 0.2251(4) 0.5908(4) 0.1775(4) 0.0479(16) Uani 1 1 d . . .
H31A H 0.1630 0.5945 0.1842 0.058 Uiso 1 1 calc R . .
C32 C 0.2399(4) 0.5430(4) 0.1035(4) 0.0420(15) Uani 1 1 d . . .
H32A H 0.1883 0.5133 0.0600 0.050 Uiso 1 1 calc R . .
C33 C 0.3307(4) 0.5385(3) 0.0929(4) 0.0394(14) Uani 1 1 d . . .
H33A H 0.3416 0.5061 0.0421 0.047 Uiso 1 1 calc R . .
C34 C 0.4041(4) 0.5812(3) 0.1567(3) 0.0334(13) Uani 1 1 d . . .
H34A H 0.4660 0.5786 0.1493 0.040 Uiso 1 1 calc R . .
C35 C 0.4497(4) 0.7529(3) 0.3909(3) 0.0303(12) Uani 1 1 d . . .
C36 C 0.4539(4) 0.8344(3) 0.3901(3) 0.0324(12) Uani 1 1 d . . .
H36A H 0.4807 0.8503 0.3504 0.039 Uiso 1 1 calc R . .
C37 C 0.4200(4) 0.8936(4) 0.4455(3) 0.0396(14) Uani 1 1 d . . .
H37A H 0.4234 0.9495 0.4437 0.048 Uiso 1 1 calc R . .
C38 C 0.3813(5) 0.8715(4) 0.5035(3) 0.0427(15) Uani 1 1 d . . .
H38A H 0.3587 0.9122 0.5424 0.051 Uiso 1 1 calc R . .
C39 C 0.3754(5) 0.7897(4) 0.5049(4) 0.0462(16) Uani 1 1 d . . .
H39A H 0.3473 0.7741 0.5439 0.055 Uiso 1 1 calc R . .
C40 C 0.4104(4) 0.7306(4) 0.4496(3) 0.0386(14) Uani 1 1 d . . .
H40A H 0.4077 0.6748 0.4517 0.046 Uiso 1 1 calc R . .
C41 C 0.6453(4) 0.7148(3) 0.0010(3) 0.0238(11) Uani 1 1 d . . .
C42 C 0.6245(4) 0.7244(3) -0.0792(3) 0.0292(12) Uani 1 1 d . . .
H42A H 0.6615 0.7636 -0.0928 0.035 Uiso 1 1 calc R . .
C43 C 0.5490(4) 0.6759(3) -0.1393(3) 0.0345(13) Uani 1 1 d . . .
H43A H 0.5334 0.6834 -0.1937 0.041 Uiso 1 1 calc R . .
C44 C 0.4969(4) 0.6175(3) -0.1210(3) 0.0335(13) Uani 1 1 d . . .
H44A H 0.4478 0.5824 -0.1633 0.040 Uiso 1 1 calc R . .
C45 C 0.5162(4) 0.6100(3) -0.0406(3) 0.0295(12) Uani 1 1 d . . .
H45A H 0.4783 0.5715 -0.0270 0.035 Uiso 1 1 calc R . .
C46 C 0.5905(4) 0.6583(3) 0.0204(3) 0.0279(11) Uani 1 1 d . . .
H46A H 0.6038 0.6525 0.0754 0.034 Uiso 1 1 calc R . .
C47 C 0.7696(4) 0.8646(3) 0.0574(3) 0.0227(11) Uani 1 1 d . . .
C48 C 0.8560(4) 0.8939(3) 0.0500(3) 0.0319(12) Uani 1 1 d . . .
H48A H 0.9065 0.8601 0.0527 0.038 Uiso 1 1 calc R . .
C49 C 0.8690(4) 0.9716(3) 0.0390(4) 0.0389(14) Uani 1 1 d . . .
H49A H 0.9282 0.9902 0.0336 0.047 Uiso 1 1 calc R . .
C50 C 0.7969(4) 1.0226(3) 0.0357(3) 0.0368(14) Uani 1 1 d . . .
H50A H 0.8057 1.0757 0.0273 0.044 Uiso 1 1 calc R . .
C51 C 0.7124(4) 0.9946(3) 0.0448(3) 0.0324(12) Uani 1 1 d . . .
H51A H 0.6629 1.0295 0.0441 0.039 Uiso 1 1 calc R . .
C52 C 0.6976(4) 0.9170(3) 0.0551(3) 0.0303(12) Uani 1 1 d . . .
H52A H 0.6383 0.8990 0.0607 0.036 Uiso 1 1 calc R . .
C53 C 0.8416(4) 0.7053(3) 0.0480(3) 0.0254(11) Uani 1 1 d . . .
C54 C 0.8914(4) 0.6643(3) 0.1016(3) 0.0302(12) Uani 1 1 d . . .
H54A H 0.8783 0.6700 0.1544 0.036 Uiso 1 1 calc R . .
C55 C 0.9596(4) 0.6152(3) 0.0796(4) 0.0342(13) Uani 1 1 d . . .
H55A H 0.9912 0.5853 0.1159 0.041 Uiso 1 1 calc R . .
C56 C 0.9817(4) 0.6096(3) 0.0044(3) 0.0329(13) Uani 1 1 d . . .
H56A H 1.0308 0.5782 -0.0101 0.039 Uiso 1 1 calc R . .
C57 C 0.9320(4) 0.6501(3) -0.0494(3) 0.0332(13) Uani 1 1 d . . .
H57A H 0.9461 0.6448 -0.1017 0.040 Uiso 1 1 calc R . .
C58 C 0.8624(4) 0.6980(3) -0.0290(3) 0.0293(12) Uani 1 1 d . . .
H58A H 0.8289 0.7257 -0.0667 0.035 Uiso 1 1 calc R . .
C59 C 0.8392(3) 0.9881(3) 0.3405(3) 0.0221(10) Uani 1 1 d . . .
C60 C 0.8419(4) 1.0437(3) 0.4176(3) 0.0262(11) Uani 1 1 d . . .
H60A H 0.8462 1.0238 0.4652 0.031 Uiso 1 1 calc R . .
C61 C 0.8384(4) 1.1274(3) 0.4255(3) 0.0311(12) Uani 1 1 d . . .
H61A H 0.8409 1.1646 0.4785 0.037 Uiso 1 1 calc R . .
C62 C 0.8311(4) 1.1571(3) 0.3564(3) 0.0337(13) Uani 1 1 d . . .
H62A H 0.8293 1.2146 0.3616 0.040 Uiso 1 1 calc R . .
C63 C 0.8267(5) 1.1017(3) 0.2797(3) 0.0381(14) Uani 1 1 d . . .
H63A H 0.8211 1.1214 0.2318 0.046 Uiso 1 1 calc R . .
C64 C 0.8302(4) 1.0187(3) 0.2720(3) 0.0318(12) Uani 1 1 d . . .
H64A H 0.8264 0.9816 0.2188 0.038 Uiso 1 1 calc R . .
C65 C 0.9674(4) 0.8638(3) 0.3291(3) 0.0242(11) Uani 1 1 d . . .
C66 C 0.9940(4) 0.7830(3) 0.3111(3) 0.0332(13) Uani 1 1 d . . .
H66A H 0.9483 0.7374 0.2982 0.040 Uiso 1 1 calc R . .
C67 C 1.0869(4) 0.7691(4) 0.3120(4) 0.0408(14) Uani 1 1 d . . .
H67A H 1.1045 0.7142 0.2998 0.049 Uiso 1 1 calc R . .
C68 C 1.1530(4) 0.8352(4) 0.3306(3) 0.0426(15) Uani 1 1 d . . .
H68A H 1.2164 0.8259 0.3312 0.051 Uiso 1 1 calc R . .
C69 C 1.1279(4) 0.9143(4) 0.3483(4) 0.0434(15) Uani 1 1 d . . .
H69A H 1.1740 0.9596 0.3613 0.052 Uiso 1 1 calc R . .
C70 C 1.0359(4) 0.9287(4) 0.3473(4) 0.0376(13) Uani 1 1 d . . .
H70A H 1.0194 0.9839 0.3592 0.045 Uiso 1 1 calc R . .
C71 C 0.8309(4) 0.8643(3) 0.4253(3) 0.0235(11) Uani 1 1 d . . .
C72 C 0.7410(4) 0.8588(3) 0.4376(3) 0.0285(12) Uani 1 1 d . . .
H72A H 0.6885 0.8592 0.3935 0.034 Uiso 1 1 calc R . .
C73 C 0.7269(4) 0.8529(3) 0.5128(3) 0.0340(13) Uani 1 1 d . . .
H73A H 0.6650 0.8501 0.5202 0.041 Uiso 1 1 calc R . .
C74 C 0.8015(5) 0.8509(4) 0.5769(3) 0.0380(14) Uani 1 1 d . . .
H74A H 0.7917 0.8470 0.6287 0.046 Uiso 1 1 calc R . .
C75 C 0.8910(4) 0.8548(3) 0.5653(3) 0.0372(14) Uani 1 1 d . . .
H75A H 0.9428 0.8522 0.6091 0.045 Uiso 1 1 calc R . .
C76 C 0.9061(4) 0.8625(3) 0.4908(3) 0.0307(12) Uani 1 1 d . . .
H76A H 0.9683 0.8666 0.4844 0.037 Uiso 1 1 calc R . .
O1S O 0.7726(3) 1.1951(2) -0.0503(2) 0.0418(10) Uani 1 1 d . . .
C1S C 0.6435(5) 1.2172(4) 0.0119(4) 0.0496(17) Uani 1 1 d . . .
H1SA H 0.5806 1.2362 0.0054 0.074 Uiso 1 1 calc R . .
H1SB H 0.6850 1.2519 0.0638 0.074 Uiso 1 1 calc R . .
H1SC H 0.6402 1.1596 0.0140 0.074 Uiso 1 1 calc R . .
C2S C 0.6814(4) 1.2234(4) -0.0607(4) 0.0473(16) Uani 1 1 d . . .
H2SA H 0.6394 1.1891 -0.1134 0.057 Uiso 1 1 calc R . .
H2SB H 0.6850 1.2815 -0.0631 0.057 Uiso 1 1 calc R . .
C3S C 0.8148(5) 1.2014(4) -0.1154(4) 0.0522(17) Uani 1 1 d . . .
H3SA H 0.8257 1.2603 -0.1137 0.063 Uiso 1 1 calc R . .
H3SB H 0.7727 1.1721 -0.1702 0.063 Uiso 1 1 calc R . .
C4S C 0.9055(5) 1.1641(5) -0.1043(4) 0.0588(19) Uani 1 1 d . . .
H4SA H 0.9354 1.1687 -0.1487 0.088 Uiso 1 1 calc R . .
H4SB H 0.8941 1.1057 -0.1070 0.088 Uiso 1 1 calc R . .
H4SC H 0.9468 1.1934 -0.0499 0.088 Uiso 1 1 calc R . .
O2S O 0.9691(4) 0.4022(3) 0.5531(3) 0.0664(14) Uani 1 1 d . . .
C5S C 0.8359(8) 0.4404(5) 0.6027(6) 0.092(3) Uani 1 1 d . . .
H5SA H 0.7720 0.4219 0.6025 0.138 Uiso 1 1 calc R . .
H5SB H 0.8344 0.4882 0.5801 0.138 Uiso 1 1 calc R . .
H5SC H 0.8750 0.4560 0.6600 0.138 Uiso 1 1 calc R . .
C6S C 0.8745(7) 0.3740(5) 0.5519(5) 0.075(3) Uani 1 1 d . . .
H6SA H 0.8351 0.3577 0.4939 0.090 Uiso 1 1 calc R . .
H6SB H 0.8755 0.3252 0.5740 0.090 Uiso 1 1 calc R . .
C7S C 1.0157(6) 0.3367(4) 0.5152(4) 0.065(2) Uani 1 1 d . . .
H7SA H 0.9758 0.3060 0.4598 0.077 Uiso 1 1 calc R . .
H7SB H 1.0284 0.2979 0.5501 0.077 Uiso 1 1 calc R . .
C8S C 1.1061(6) 0.3715(4) 0.5057(5) 0.067(2) Uani 1 1 d . . .
H8SA H 1.1390 0.3263 0.4794 0.101 Uiso 1 1 calc R . .
H8SB H 1.1454 0.4016 0.5607 0.101 Uiso 1 1 calc R . .
H8SC H 1.0930 0.4095 0.4706 0.101 Uiso 1 1 calc R . .
O3S O 0.8629(4) 0.7232(3) -0.2164(3) 0.0729(16) Uani 1 1 d . . .
C9S C 0.7445(6) 0.6125(5) -0.2688(5) 0.080(3) Uani 1 1 d . . .
H9SA H 0.7074 0.5758 -0.3218 0.120 Uiso 1 1 calc R . .
H9SB H 0.7024 0.6430 -0.2378 0.120 Uiso 1 1 calc R . .
H9SC H 0.7809 0.5794 -0.2359 0.120 Uiso 1 1 calc R . .
C10S C 0.8072(6) 0.6700(5) -0.2851(4) 0.066(2) Uani 1 1 d . . .
H10B H 0.8474 0.6382 -0.3185 0.079 Uiso 1 1 calc R . .
H86C H 0.7696 0.7022 -0.3192 0.079 Uiso 1 1 calc R . .
C11S C 0.9205(5) 0.7860(4) -0.2237(4) 0.0588(19) Uani 1 1 d . . .
H11B H 0.9576 0.7607 -0.2635 0.071 Uiso 1 1 calc R . .
H11C H 0.8800 0.8230 -0.2492 0.071 Uiso 1 1 calc R . .
C12S C 0.9808(9) 0.8334(8) -0.1538(6) 0.168(7) Uani 1 1 d . . .
H12B H 1.0158 0.8759 -0.1678 0.252 Uiso 1 1 calc R . .
H12C H 1.0247 0.7987 -0.1294 0.252 Uiso 1 1 calc R . .
H12D H 0.9457 0.8599 -0.1136 0.252 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'
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'
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
_geom_angle_publ_flag
P1 Cu1 Se1 121.97(5) . . ?
P1 Cu1 Se2 116.31(4) . . ?
Se1 Cu1 Se2 121.07(3) . . ?
P1 Cu1 Cu2 176.84(5) . . ?
Se1 Cu1 Cu2 61.19(2) . . ?
Se2 Cu1 Cu2 60.54(2) . . ?
P2 Cu2 P3 124.23(5) . . ?
P2 Cu2 Se2 120.42(4) . . ?
P3 Cu2 Se2 93.18(4) . . ?
P2 Cu2 Se1 94.39(4) . . ?
P3 Cu2 Se1 115.59(4) . . ?
Se2 Cu2 Se1 110.04(3) . . ?
P2 Cu2 Cu1 126.73(4) . . ?
P3 Cu2 Cu1 108.81(4) . . ?
Se2 Cu2 Cu1 55.60(2) . . ?
Se1 Cu2 Cu1 54.97(2) . . ?
C7 Fe1 C8 41.6(3) . . ?
C7 Fe1 C6 41.2(3) . . ?
C8 Fe1 C6 68.2(3) . . ?
C7 Fe1 C1 119.3(3) . . ?
C8 Fe1 C1 156.3(3) . . ?
C6 Fe1 C1 107.1(2) . . ?
C7 Fe1 C2 106.8(3) . . ?
C8 Fe1 C2 121.5(3) . . ?
C6 Fe1 C2 125.6(2) . . ?
C1 Fe1 C2 41.1(2) . . ?
C7 Fe1 C5 155.2(3) . . ?
C8 Fe1 C5 161.3(3) . . ?
C6 Fe1 C5 120.2(3) . . ?
C1 Fe1 C5 41.5(2) . . ?
C2 Fe1 C5 69.0(2) . . ?
C7 Fe1 C3 125.6(3) . . ?
C8 Fe1 C3 109.0(3) . . ?
C6 Fe1 C3 163.2(3) . . ?
C1 Fe1 C3 68.5(2) . . ?
C2 Fe1 C3 40.5(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C7 Fe1 C4 162.5(3) . . ?
C8 Fe1 C4 125.3(3) . . ?
C6 Fe1 C4 155.2(3) . . ?
C1 Fe1 C4 68.9(2) . . ?
C2 Fe1 C4 68.4(2) . . ?
C5 Fe1 C4 40.6(2) . . ?
C3 Fe1 C4 40.1(2) . . ?
C7 Fe1 C10 68.6(3) . . ?
C8 Fe1 C10 67.3(3) . . ?
C6 Fe1 C10 39.8(2) . . ?
C1 Fe1 C10 124.8(2) . . ?
C2 Fe1 C10 162.1(2) . . ?
C5 Fe1 C10 107.4(3) . . ?
C3 Fe1 C10 156.0(3) . . ?
C4 Fe1 C10 121.1(3) . . ?
C7 Fe1 C9 68.4(3) . . ?
C8 Fe1 C9 39.7(3) . . ?
C6 Fe1 C9 66.8(3) . . ?
C1 Fe1 C9 161.7(3) . . ?
C2 Fe1 C9 156.5(2) . . ?
C5 Fe1 C9 125.1(3) . . ?
C3 Fe1 C9 122.3(3) . . ?
C4 Fe1 C9 108.9(3) . . ?
C10 Fe1 C9 39.6(3) . . ?
C16 Fe2 C19 160.8(3) . . ?
C16 Fe2 C13 69.2(2) . . ?
C19 Fe2 C13 119.9(3) . . ?
C16 Fe2 C21 107.5(3) . . ?
C19 Fe2 C21 67.3(3) . . ?
C13 Fe2 C21 167.1(3) . . ?
C16 Fe2 C15 40.6(2) . . ?
C19 Fe2 C15 123.6(3) . . ?
C13 Fe2 C15 68.9(2) . . ?
C21 Fe2 C15 117.3(3) . . ?
C16 Fe2 C20 124.3(3) . . ?
C19 Fe2 C20 40.1(3) . . ?
C13 Fe2 C20 152.7(3) . . ?
C21 Fe2 C20 39.5(3) . . ?
C15 Fe2 C20 105.0(3) . . ?
C16 Fe2 C17 121.1(3) . . ?
C19 Fe2 C17 67.9(3) . . ?
C13 Fe2 C17 129.8(3) . . ?
C21 Fe2 C17 40.3(3) . . ?
C15 Fe2 C17 153.1(3) . . ?
C20 Fe2 C17 67.2(3) . . ?
C16 Fe2 C14 69.0(2) . . ?
C19 Fe2 C14 106.0(3) . . ?
C13 Fe2 C14 40.9(2) . . ?
C21 Fe2 C14 150.9(3) . . ?
C15 Fe2 C14 41.1(2) . . ?
C20 Fe2 C14 117.1(3) . . ?
C17 Fe2 C14 165.7(4) . . ?
C16 Fe2 C18 157.0(3) . . ?
C19 Fe2 C18 40.4(3) . . ?
C13 Fe2 C18 109.5(3) . . ?
C21 Fe2 C18 68.4(3) . . ?
C15 Fe2 C18 161.9(3) . . ?
C20 Fe2 C18 67.8(3) . . ?
C17 Fe2 C18 41.2(3) . . ?
C14 Fe2 C18 125.9(3) . . ?
C16 Fe2 C12 41.3(2) . . ?
C19 Fe2 C12 155.9(3) . . ?
C13 Fe2 C12 40.9(2) . . ?
C21 Fe2 C12 128.7(3) . . ?
C15 Fe2 C12 68.8(2) . . ?
C20 Fe2 C12 163.6(3) . . ?
C17 Fe2 C12 111.2(3) . . ?
C14 Fe2 C12 68.8(2) . . ?
C18 Fe2 C12 122.6(3) . . ?
C11 Se1 Cu1 109.80(15) . . ?
C11 Se1 Cu2 103.66(16) . . ?
Cu1 Se1 Cu2 63.84(2) . . ?
C22 Se2 Cu1 98.75(17) . . ?
C22 Se2 Cu2 107.87(16) . . ?
Cu1 Se2 Cu2 63.86(2) . . ?
C23 P1 C35 103.2(2) . . ?
C23 P1 C29 103.9(2) . . ?
C35 P1 C29 104.8(2) . . ?
C23 P1 Cu1 115.01(18) . . ?
C35 P1 Cu1 114.87(17) . . ?
C29 P1 Cu1 113.74(17) . . ?
C47 P2 C53 104.6(2) . . ?
C47 P2 C41 103.6(2) . . ?
C53 P2 C41 101.4(2) . . ?
C47 P2 Cu2 111.06(15) . . ?
C53 P2 Cu2 118.34(17) . . ?
C41 P2 Cu2 116.17(16) . . ?
C71 P3 C59 102.8(2) . . ?
C71 P3 C65 103.9(2) . . ?
C59 P3 C65 102.7(2) . . ?
C71 P3 Cu2 112.82(16) . . ?
C59 P3 Cu2 118.22(16) . . ?
C65 P3 Cu2 114.59(15) . . ?
C2 C1 C5 107.1(4) . . ?
C2 C1 C11 123.6(5) . . ?
C5 C1 C11 129.2(5) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C11 C1 Fe1 124.6(4) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 Fe1 69.3(3) . . ?
C3 C2 H2A 126.0 . . ?
C1 C2 H2A 126.0 . . ?
Fe1 C2 H2A 126.0 . . ?
C4 C3 C2 109.0(5) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 69.1(3) . . ?
C4 C3 H3A 125.5 . . ?
C2 C3 H3A 125.5 . . ?
Fe1 C3 H3A 125.5 . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 69.1(3) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C4 H4A 126.0 . . ?
C4 C5 C1 107.8(5) . . ?
C4 C5 Fe1 70.4(3) . . ?
C1 C5 Fe1 69.0(3) . . ?
C4 C5 H5A 126.1 . . ?
C1 C5 H5A 126.1 . . ?
Fe1 C5 H5A 126.1 . . ?
C10 C6 C7 109.6(7) . . ?
C10 C6 Fe1 71.2(3) . . ?
C7 C6 Fe1 69.3(4) . . ?
C10 C6 H6A 125.2 . . ?
C7 C6 H6A 125.2 . . ?
Fe1 C6 H6A 125.2 . . ?
C6 C7 C8 104.9(6) . . ?
C6 C7 Fe1 69.5(4) . . ?
C8 C7 Fe1 69.2(4) . . ?
C6 C7 H7A 127.5 . . ?
C8 C7 H7A 127.5 . . ?
Fe1 C7 H7A 127.5 . . ?
C9 C8 C7 108.7(7) . . ?
C9 C8 Fe1 71.4(4) . . ?
C7 C8 Fe1 69.2(4) . . ?
C9 C8 H8A 125.7 . . ?
C7 C8 H8A 125.7 . . ?
Fe1 C8 H8A 125.7 . . ?
C8 C9 C10 109.0(7) . . ?
C8 C9 Fe1 68.9(4) . . ?
C10 C9 Fe1 70.1(4) . . ?
C8 C9 H9A 125.5 . . ?
C10 C9 H9A 125.5 . . ?
Fe1 C9 H9A 125.5 . . ?
C6 C10 C9 107.9(7) . . ?
C6 C10 Fe1 69.0(4) . . ?
C9 C10 Fe1 70.3(4) . . ?
C6 C10 H10A 126.1 . . ?
C9 C10 H10A 126.1 . . ?
Fe1 C10 H10A 126.1 . . ?
O1 C11 C1 121.2(5) . . ?
O1 C11 Se1 124.5(4) . . ?
C1 C11 Se1 114.3(4) . . ?
C13 C12 C16 107.3(5) . . ?
C13 C12 C22 123.9(5) . . ?
C16 C12 C22 128.8(5) . . ?
C13 C12 Fe2 69.0(3) . . ?
C16 C12 Fe2 68.5(3) . . ?
C22 C12 Fe2 127.0(4) . . ?
C14 C13 C12 108.5(5) . . ?
C14 C13 Fe2 69.9(3) . . ?
C12 C13 Fe2 70.1(3) . . ?
C14 C13 H13A 125.7 . . ?
C12 C13 H13A 125.7 . . ?
Fe2 C13 H13A 125.7 . . ?
C13 C14 C15 107.5(5) . . ?
C13 C14 Fe2 69.2(3) . . ?
C15 C14 Fe2 69.3(3) . . ?
C13 C14 H14A 126.2 . . ?
C15 C14 H14A 126.2 . . ?
Fe2 C14 H14A 126.2 . . ?
C16 C15 C14 108.4(5) . . ?
C16 C15 Fe2 69.2(3) . . ?
C14 C15 Fe2 69.7(3) . . ?
C16 C15 H15A 125.8 . . ?
C14 C15 H15A 125.8 . . ?
Fe2 C15 H15A 125.8 . . ?
C15 C16 C12 108.3(5) . . ?
C15 C16 Fe2 70.1(3) . . ?
C12 C16 Fe2 70.2(3) . . ?
C15 C16 H16A 125.9 . . ?
C12 C16 H16A 125.9 . . ?
Fe2 C16 H16A 125.9 . . ?
C21 C17 C18 107.8(7) . . ?
C21 C17 Fe2 69.8(4) . . ?
C18 C17 Fe2 69.7(4) . . ?
C21 C17 H17A 126.1 . . ?
C18 C17 H17A 126.1 . . ?
Fe2 C17 H17A 126.1 . . ?
C19 C18 C17 106.1(7) . . ?
C19 C18 Fe2 69.2(4) . . ?
C17 C18 Fe2 69.1(4) . . ?
C19 C18 H18A 126.9 . . ?
C17 C18 H18A 126.9 . . ?
Fe2 C18 H18A 126.9 . . ?
C20 C19 C18 108.8(7) . . ?
C20 C19 Fe2 70.2(4) . . ?
C18 C19 Fe2 70.4(4) . . ?
C20 C19 H19A 125.6 . . ?
C18 C19 H19A 125.6 . . ?
Fe2 C19 H19A 125.6 . . ?
C21 C20 C19 109.0(7) . . ?
C21 C20 Fe2 70.2(4) . . ?
C19 C20 Fe2 69.7(4) . . ?
C21 C20 H20A 125.5 . . ?
C19 C20 H20A 125.5 . . ?
Fe2 C20 H20A 125.5 . . ?
C20 C21 C17 108.4(7) . . ?
C20 C21 Fe2 70.3(4) . . ?
C17 C21 Fe2 69.9(4) . . ?
C20 C21 H21A 125.8 . . ?
C17 C21 H21A 125.8 . . ?
Fe2 C21 H21A 125.8 . . ?
O2 C22 C12 120.9(5) . . ?
O2 C22 Se2 122.1(4) . . ?
C12 C22 Se2 116.9(4) . . ?
C24 C23 C28 118.5(5) . . ?
C24 C23 P1 124.2(4) . . ?
C28 C23 P1 117.2(4) . . ?
C25 C24 C23 120.9(6) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C28 121.2(6) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C23 C28 C27 119.8(5) . . ?
C23 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C30 C29 C34 119.0(5) . . ?
C30 C29 P1 123.7(4) . . ?
C34 C29 P1 117.3(4) . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C32 C31 C30 120.9(6) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 119.1(5) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C33 C34 C29 121.6(5) . . ?
C33 C34 H34A 119.2 . . ?
C29 C34 H34A 119.2 . . ?
C36 C35 C40 118.6(5) . . ?
C36 C35 P1 118.4(4) . . ?
C40 C35 P1 123.0(4) . . ?
C35 C36 C37 121.5(5) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 120.2(6) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 C35 120.2(5) . . ?
C39 C40 H40A 119.9 . . ?
C35 C40 H40A 119.9 . . ?
C46 C41 C42 120.0(5) . . ?
C46 C41 P2 117.0(4) . . ?
C42 C41 P2 122.7(4) . . ?
C41 C42 C43 119.2(5) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C41 C46 C45 119.9(5) . . ?
C41 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C52 117.8(5) . . ?
C48 C47 P2 123.2(4) . . ?
C52 C47 P2 118.5(4) . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 120.9(5) . . ?
C48 C49 H49A 119.5 . . ?
C50 C49 H49A 119.5 . . ?
C51 C50 C49 118.4(5) . . ?
C51 C50 H50A 120.8 . . ?
C49 C50 H50A 120.8 . . ?
C50 C51 C52 121.6(5) . . ?
C50 C51 H51A 119.2 . . ?
C52 C51 H51A 119.2 . . ?
C51 C52 C47 120.4(5) . . ?
C51 C52 H52A 119.8 . . ?
C47 C52 H52A 119.8 . . ?
C54 C53 C58 119.3(5) . . ?
C54 C53 P2 117.9(4) . . ?
C58 C53 P2 122.8(4) . . ?
C55 C54 C53 121.0(5) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C54 C55 C56 119.7(5) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
C58 C57 C56 121.5(5) . . ?
C58 C57 H57A 119.2 . . ?
C56 C57 H57A 119.2 . . ?
C57 C58 C53 119.0(5) . . ?
C57 C58 H58A 120.5 . . ?
C53 C58 H58A 120.5 . . ?
C64 C59 C60 118.2(5) . . ?
C64 C59 P3 118.9(4) . . ?
C60 C59 P3 122.8(4) . . ?
C61 C60 C59 120.8(5) . . ?
C61 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C62 C61 C60 120.1(5) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 119.0(5) . . ?
C61 C62 H62A 120.5 . . ?
C63 C62 H62A 120.5 . . ?
C64 C63 C62 120.7(5) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C63 C64 C59 121.1(5) . . ?
C63 C64 H64A 119.4 . . ?
C59 C64 H64A 119.4 . . ?
C70 C65 C66 118.0(5) . . ?
C70 C65 P3 124.1(4) . . ?
C66 C65 P3 118.0(4) . . ?
C67 C66 C65 120.6(5) . . ?
C67 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C68 C67 C66 119.7(6) . . ?
C68 C67 H67A 120.2 . . ?
C66 C67 H67A 120.2 . . ?
C69 C68 C67 120.3(6) . . ?
C69 C68 H68A 119.9 . . ?
C67 C68 H68A 119.9 . . ?
C68 C69 C70 120.4(6) . . ?
C68 C69 H69A 119.8 . . ?
C70 C69 H69A 119.8 . . ?
C69 C70 C65 121.0(6) . . ?
C69 C70 H70A 119.5 . . ?
C65 C70 H70A 119.5 . . ?
C72 C71 C76 118.0(5) . . ?
C72 C71 P3 118.2(4) . . ?
C76 C71 P3 123.8(4) . . ?
C73 C72 C71 121.1(5) . . ?
C73 C72 H72A 119.5 . . ?
C71 C72 H72A 119.5 . . ?
C74 C73 C72 120.5(6) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 119.2(5) . . ?
C73 C74 H74A 120.4 . . ?
C75 C74 H74A 120.4 . . ?
C74 C75 C76 120.8(6) . . ?
C74 C75 H75A 119.6 . . ?
C76 C75 H75A 119.6 . . ?
C75 C76 C71 120.4(5) . . ?
C75 C76 H76A 119.8 . . ?
C71 C76 H76A 119.8 . . ?
C3S O1S C2S 112.2(5) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C1S 108.7(5) . . ?
O1S C2S H2SA 110.0 . . ?
C1S C2S H2SA 110.0 . . ?
O1S C2S H2SB 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
H2SA C2S H2SB 108.3 . . ?
O1S C3S C4S 108.9(5) . . ?
O1S C3S H3SA 109.9 . . ?
C4S C3S H3SA 109.9 . . ?
O1S C3S H3SB 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
H3SA C3S H3SB 108.3 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C7S O2S C6S 111.6(6) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C5S C6S O2S 108.8(7) . . ?
C5S C6S H6SA 109.9 . . ?
O2S C6S H6SA 109.9 . . ?
C5S C6S H6SB 109.9 . . ?
O2S C6S H6SB 109.9 . . ?
H6SA C6S H6SB 108.3 . . ?
O2S C7S C8S 109.0(6) . . ?
O2S C7S H7SA 109.9 . . ?
C8S C7S H7SA 109.9 . . ?
O2S C7S H7SB 109.9 . . ?
C8S C7S H7SB 109.9 . . ?
H7SA C7S H7SB 108.3 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C10S O3S C11S 120.3(5) . . ?
C10S C9S H9SA 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C10S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O3S C10S C9S 114.9(6) . . ?
O3S C10S H10B 108.5 . . ?
C9S C10S H10B 108.5 . . ?
O3S C10S H86C 108.5 . . ?
C9S C10S H86C 108.5 . . ?
H10B C10S H86C 107.5 . . ?
C12S C11S O3S 118.1(7) . . ?
C12S C11S H11B 107.8 . . ?
O3S C11S H11B 107.8 . . ?
C12S C11S H11C 107.8 . . ?
O3S C11S H11C 107.8 . . ?
H11B C11S H11C 107.1 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2366(14) . ?
Cu1 Se1 2.3962(8) . ?
Cu1 Se2 2.4140(8) . ?
Cu1 Cu2 2.6265(9) . ?
Cu2 P2 2.2571(13) . ?
Cu2 P3 2.2655(13) . ?
Cu2 Se2 2.5474(8) . ?
Cu2 Se1 2.5640(8) . ?
Fe1 C7 2.027(6) . ?
Fe1 C8 2.027(7) . ?
Fe1 C6 2.030(6) . ?
Fe1 C1 2.029(5) . ?
Fe1 C2 2.033(6) . ?
Fe1 C5 2.036(5) . ?
Fe1 C3 2.049(6) . ?
Fe1 C4 2.053(5) . ?
Fe1 C10 2.057(6) . ?
Fe1 C9 2.060(6) . ?
Fe2 C16 2.022(5) . ?
Fe2 C19 2.027(6) . ?
Fe2 C13 2.031(5) . ?
Fe2 C21 2.034(7) . ?
Fe2 C15 2.034(6) . ?
Fe2 C20 2.034(6) . ?
Fe2 C17 2.035(6) . ?
Fe2 C14 2.039(5) . ?
Fe2 C18 2.043(6) . ?
Fe2 C12 2.045(5) . ?
Se1 C11 1.937(5) . ?
Se2 C22 1.925(5) . ?
P1 C23 1.821(5) . ?
P1 C35 1.826(5) . ?
P1 C29 1.828(5) . ?
P2 C47 1.822(5) . ?
P2 C53 1.832(5) . ?
P2 C41 1.837(5) . ?
P3 C71 1.821(5) . ?
P3 C59 1.826(5) . ?
P3 C65 1.834(5) . ?
O1 C11 1.209(6) . ?
O2 C22 1.218(6) . ?
C1 C2 1.425(7) . ?
C1 C5 1.441(7) . ?
C1 C11 1.478(7) . ?
C2 C3 1.413(8) . ?
C2 H2A 1.0000 . ?
C3 C4 1.406(8) . ?
C3 H3A 1.0000 . ?
C4 C5 1.418(7) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C10 1.391(9) . ?
C6 C7 1.426(11) . ?
C6 H6A 1.0000 . ?
C7 C8 1.440(11) . ?
C7 H7A 1.0000 . ?
C8 C9 1.387(10) . ?
C8 H8A 1.0000 . ?
C9 C10 1.396(9) . ?
C9 H9A 1.0000 . ?
C10 H10A 1.0000 . ?
C12 C13 1.423(7) . ?
C12 C16 1.434(7) . ?
C12 C22 1.463(7) . ?
C13 C14 1.421(8) . ?
C13 H13A 1.0000 . ?
C14 C15 1.429(8) . ?
C14 H14A 1.0000 . ?
C15 C16 1.409(7) . ?
C15 H15A 1.0000 . ?
C16 H16A 1.0000 . ?
C17 C21 1.402(11) . ?
C17 C18 1.433(11) . ?
C17 H17A 1.0000 . ?
C18 C19 1.404(10) . ?
C18 H18A 1.0000 . ?
C19 C20 1.392(10) . ?
C19 H19A 1.0000 . ?
C20 C21 1.373(10) . ?
C20 H20A 1.0000 . ?
C21 H21A 1.0000 . ?
C23 C24 1.386(7) . ?
C23 C28 1.392(8) . ?
C24 C25 1.376(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.374(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(7) . ?
C29 C34 1.390(7) . ?
C30 C31 1.379(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.392(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.369(8) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(7) . ?
C35 C40 1.394(7) . ?
C36 C37 1.376(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.377(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C46 1.381(7) . ?
C41 C42 1.391(7) . ?
C42 C43 1.392(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.386(7) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.395(7) . ?
C47 C52 1.400(7) . ?
C48 C49 1.382(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.375(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.380(7) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.382(7) . ?
C53 C58 1.399(7) . ?
C54 C55 1.378(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.383(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.377(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.375(7) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.381(7) . ?
C59 C60 1.396(6) . ?
C60 C61 1.382(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.386(7) . ?
C61 H61A 0.9500 . ?
C62 C63 1.384(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.373(7) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C70 1.384(7) . ?
C65 C66 1.403(7) . ?
C66 C67 1.391(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.375(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.368(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.380(8) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.392(7) . ?
C71 C76 1.390(7) . ?
C72 C73 1.381(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.371(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.379(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.384(7) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
O1S C3S 1.423(7) . ?
O1S C2S 1.426(7) . ?
C1S C2S 1.502(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.487(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O2S C7S 1.408(8) . ?
O2S C6S 1.452(10) . ?
C5S C6S 1.444(10) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.498(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O3S C10S 1.348(8) . ?
O3S C11S 1.383(8) . ?
C9S C10S 1.440(10) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S H10B 0.9900 . ?
C10S H86C 0.9900 . ?
C11S C12S 1.351(11) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 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
P1 Cu1 Cu2 P2 109.9(8) . . . . ?
Se1 Cu1 Cu2 P2 -66.02(5) . . . . ?
Se2 Cu1 Cu2 P2 104.75(5) . . . . ?
P1 Cu1 Cu2 P3 -75.5(8) . . . . ?
Se1 Cu1 Cu2 P3 108.57(4) . . . . ?
Se2 Cu1 Cu2 P3 -80.66(4) . . . . ?
P1 Cu1 Cu2 Se2 5.2(8) . . . . ?
Se1 Cu1 Cu2 Se2 -170.77(3) . . . . ?
P1 Cu1 Cu2 Se1 176.0(8) . . . . ?
Se2 Cu1 Cu2 Se1 170.77(3) . . . . ?
P1 Cu1 Se1 C11 84.36(17) . . . . ?
Se2 Cu1 Se1 C11 -105.28(17) . . . . ?
Cu2 Cu1 Se1 C11 -95.90(17) . . . . ?
P1 Cu1 Se1 Cu2 -179.74(5) . . . . ?
Se2 Cu1 Se1 Cu2 -9.38(3) . . . . ?
P2 Cu2 Se1 C11 -121.65(16) . . . . ?
P3 Cu2 Se1 C11 9.82(17) . . . . ?
Se2 Cu2 Se1 C11 113.71(16) . . . . ?
Cu1 Cu2 Se1 C11 105.61(16) . . . . ?
P2 Cu2 Se1 Cu1 132.74(4) . . . . ?
P3 Cu2 Se1 Cu1 -95.79(5) . . . . ?
Se2 Cu2 Se1 Cu1 8.10(2) . . . . ?
P1 Cu1 Se2 C22 74.64(16) . . . . ?
Se1 Cu1 Se2 C22 -96.24(16) . . . . ?
Cu2 Cu1 Se2 C22 -105.68(16) . . . . ?
P1 Cu1 Se2 Cu2 -179.68(5) . . . . ?
Se1 Cu1 Se2 Cu2 9.44(3) . . . . ?
P2 Cu2 Se2 C22 -24.87(18) . . . . ?
P3 Cu2 Se2 C22 -158.17(18) . . . . ?
Se1 Cu2 Se2 C22 83.10(17) . . . . ?
Cu1 Cu2 Se2 C22 91.14(17) . . . . ?
P2 Cu2 Se2 Cu1 -116.01(5) . . . . ?
P3 Cu2 Se2 Cu1 110.69(4) . . . . ?
Se1 Cu2 Se2 Cu1 -8.04(2) . . . . ?
Se1 Cu1 P1 C23 174.74(19) . . . . ?
Se2 Cu1 P1 C23 4.0(2) . . . . ?
Cu2 Cu1 P1 C23 -1.1(9) . . . . ?
Se1 Cu1 P1 C35 -65.6(2) . . . . ?
Se2 Cu1 P1 C35 123.6(2) . . . . ?
Cu2 Cu1 P1 C35 118.6(8) . . . . ?
Se1 Cu1 P1 C29 55.09(18) . . . . ?
Se2 Cu1 P1 C29 -115.69(17) . . . . ?
Cu2 Cu1 P1 C29 -120.7(8) . . . . ?
P3 Cu2 P2 C47 -47.4(2) . . . . ?
Se2 Cu2 P2 C47 -165.87(18) . . . . ?
Se1 Cu2 P2 C47 77.80(19) . . . . ?
Cu1 Cu2 P2 C47 126.43(18) . . . . ?
P3 Cu2 P2 C53 73.62(19) . . . . ?
Se2 Cu2 P2 C53 -44.88(19) . . . . ?
Se1 Cu2 P2 C53 -161.21(18) . . . . ?
Cu1 Cu2 P2 C53 -112.58(18) . . . . ?
P3 Cu2 P2 C41 -165.37(17) . . . . ?
Se2 Cu2 P2 C41 76.13(18) . . . . ?
Se1 Cu2 P2 C41 -40.20(18) . . . . ?
Cu1 Cu2 P2 C41 8.43(19) . . . . ?
P2 Cu2 P3 C71 -167.73(18) . . . . ?
Se2 Cu2 P3 C71 -37.12(18) . . . . ?
Se1 Cu2 P3 C71 76.90(18) . . . . ?
Cu1 Cu2 P3 C71 17.51(19) . . . . ?
P2 Cu2 P3 C59 72.31(19) . . . . ?
Se2 Cu2 P3 C59 -157.07(18) . . . . ?
Se1 Cu2 P3 C59 -43.05(18) . . . . ?
Cu1 Cu2 P3 C59 -102.44(18) . . . . ?
P2 Cu2 P3 C65 -49.05(19) . . . . ?
Se2 Cu2 P3 C65 81.56(18) . . . . ?
Se1 Cu2 P3 C65 -164.42(18) . . . . ?
Cu1 Cu2 P3 C65 136.19(18) . . . . ?
C7 Fe1 C1 C2 -82.1(4) . . . . ?
C8 Fe1 C1 C2 -50.7(8) . . . . ?
C6 Fe1 C1 C2 -125.1(4) . . . . ?
C5 Fe1 C1 C2 118.4(4) . . . . ?
C3 Fe1 C1 C2 37.7(3) . . . . ?
C4 Fe1 C1 C2 80.8(3) . . . . ?
C10 Fe1 C1 C2 -165.2(3) . . . . ?
C9 Fe1 C1 C2 167.3(7) . . . . ?
C7 Fe1 C1 C5 159.6(4) . . . . ?
C8 Fe1 C1 C5 -169.1(6) . . . . ?
C6 Fe1 C1 C5 116.5(4) . . . . ?
C2 Fe1 C1 C5 -118.4(4) . . . . ?
C3 Fe1 C1 C5 -80.7(3) . . . . ?
C4 Fe1 C1 C5 -37.5(3) . . . . ?
C10 Fe1 C1 C5 76.4(4) . . . . ?
C9 Fe1 C1 C5 49.0(8) . . . . ?
C7 Fe1 C1 C11 35.4(6) . . . . ?
C8 Fe1 C1 C11 66.7(9) . . . . ?
C6 Fe1 C1 C11 -7.7(5) . . . . ?
C2 Fe1 C1 C11 117.4(6) . . . . ?
C5 Fe1 C1 C11 -124.2(6) . . . . ?
C3 Fe1 C1 C11 155.1(5) . . . . ?
C4 Fe1 C1 C11 -161.8(5) . . . . ?
C10 Fe1 C1 C11 -47.8(5) . . . . ?
C9 Fe1 C1 C11 -75.2(9) . . . . ?
C5 C1 C2 C3 -0.4(6) . . . . ?
C11 C1 C2 C3 -178.8(5) . . . . ?
Fe1 C1 C2 C3 -60.0(4) . . . . ?
C5 C1 C2 Fe1 59.6(4) . . . . ?
C11 C1 C2 Fe1 -118.7(5) . . . . ?
C7 Fe1 C2 C3 -125.5(4) . . . . ?
C8 Fe1 C2 C3 -82.5(4) . . . . ?
C6 Fe1 C2 C3 -166.9(4) . . . . ?
C1 Fe1 C2 C3 119.0(4) . . . . ?
C5 Fe1 C2 C3 80.3(3) . . . . ?
C4 Fe1 C2 C3 36.6(3) . . . . ?
C10 Fe1 C2 C3 162.1(8) . . . . ?
C9 Fe1 C2 C3 -51.1(7) . . . . ?
C7 Fe1 C2 C1 115.5(4) . . . . ?
C8 Fe1 C2 C1 158.6(4) . . . . ?
C6 Fe1 C2 C1 74.2(4) . . . . ?
C5 Fe1 C2 C1 -38.6(3) . . . . ?
C3 Fe1 C2 C1 -119.0(4) . . . . ?
C4 Fe1 C2 C1 -82.3(3) . . . . ?
C10 Fe1 C2 C1 43.1(9) . . . . ?
C9 Fe1 C2 C1 -170.1(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
Fe1 C2 C3 C4 -58.9(4) . . . . ?
C1 C2 C3 Fe1 59.4(4) . . . . ?
C7 Fe1 C3 C4 -166.2(4) . . . . ?
C8 Fe1 C3 C4 -122.7(4) . . . . ?
C6 Fe1 C3 C4 160.2(9) . . . . ?
C1 Fe1 C3 C4 82.4(3) . . . . ?
C2 Fe1 C3 C4 120.6(5) . . . . ?
C5 Fe1 C3 C4 37.6(3) . . . . ?
C10 Fe1 C3 C4 -46.0(8) . . . . ?
C9 Fe1 C3 C4 -81.0(4) . . . . ?
C7 Fe1 C3 C2 73.2(5) . . . . ?
C8 Fe1 C3 C2 116.7(4) . . . . ?
C6 Fe1 C3 C2 39.6(10) . . . . ?
C1 Fe1 C3 C2 -38.2(3) . . . . ?
C5 Fe1 C3 C2 -83.0(3) . . . . ?
C4 Fe1 C3 C2 -120.6(5) . . . . ?
C10 Fe1 C3 C2 -166.6(6) . . . . ?
C9 Fe1 C3 C2 158.5(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
Fe1 C3 C4 C5 -58.6(4) . . . . ?
C2 C3 C4 Fe1 58.3(4) . . . . ?
C7 Fe1 C4 C3 40.2(11) . . . . ?
C8 Fe1 C4 C3 77.1(5) . . . . ?
C6 Fe1 C4 C3 -166.5(6) . . . . ?
C1 Fe1 C4 C3 -81.2(4) . . . . ?
C2 Fe1 C4 C3 -37.0(3) . . . . ?
C5 Fe1 C4 C3 -119.6(5) . . . . ?
C10 Fe1 C4 C3 160.0(4) . . . . ?
C9 Fe1 C4 C3 118.1(4) . . . . ?
C7 Fe1 C4 C5 159.8(9) . . . . ?
C8 Fe1 C4 C5 -163.3(4) . . . . ?
C6 Fe1 C4 C5 -46.8(7) . . . . ?
C1 Fe1 C4 C5 38.4(3) . . . . ?
C2 Fe1 C4 C5 82.6(3) . . . . ?
C3 Fe1 C4 C5 119.6(5) . . . . ?
C10 Fe1 C4 C5 -80.4(4) . . . . ?
C9 Fe1 C4 C5 -122.3(4) . . . . ?
C3 C4 C5 C1 0.1(6) . . . . ?
Fe1 C4 C5 C1 -59.0(4) . . . . ?
C3 C4 C5 Fe1 59.1(4) . . . . ?
C2 C1 C5 C4 0.2(6) . . . . ?
C11 C1 C5 C4 178.4(5) . . . . ?
Fe1 C1 C5 C4 59.9(4) . . . . ?
C2 C1 C5 Fe1 -59.7(4) . . . . ?
C11 C1 C5 Fe1 118.6(5) . . . . ?
C7 Fe1 C5 C4 -165.7(7) . . . . ?
C8 Fe1 C5 C4 47.2(10) . . . . ?
C6 Fe1 C5 C4 159.3(4) . . . . ?
C1 Fe1 C5 C4 -119.1(5) . . . . ?
C2 Fe1 C5 C4 -80.8(3) . . . . ?
C3 Fe1 C5 C4 -37.1(3) . . . . ?
C10 Fe1 C5 C4 117.8(4) . . . . ?
C9 Fe1 C5 C4 77.8(4) . . . . ?
C7 Fe1 C5 C1 -46.6(8) . . . . ?
C8 Fe1 C5 C1 166.2(8) . . . . ?
C6 Fe1 C5 C1 -81.7(4) . . . . ?
C2 Fe1 C5 C1 38.3(3) . . . . ?
C3 Fe1 C5 C1 81.9(3) . . . . ?
C4 Fe1 C5 C1 119.1(5) . . . . ?
C10 Fe1 C5 C1 -123.2(3) . . . . ?
C9 Fe1 C5 C1 -163.2(3) . . . . ?
C7 Fe1 C6 C10 120.5(6) . . . . ?
C8 Fe1 C6 C10 80.4(5) . . . . ?
C1 Fe1 C6 C10 -124.3(4) . . . . ?
C2 Fe1 C6 C10 -165.7(4) . . . . ?
C5 Fe1 C6 C10 -81.0(5) . . . . ?
C3 Fe1 C6 C10 163.7(8) . . . . ?
C4 Fe1 C6 C10 -47.7(8) . . . . ?
C9 Fe1 C6 C10 37.3(4) . . . . ?
C8 Fe1 C6 C7 -40.1(5) . . . . ?
C1 Fe1 C6 C7 115.2(5) . . . . ?
C2 Fe1 C6 C7 73.8(5) . . . . ?
C5 Fe1 C6 C7 158.5(4) . . . . ?
C3 Fe1 C6 C7 43.2(11) . . . . ?
C4 Fe1 C6 C7 -168.2(6) . . . . ?
C10 Fe1 C6 C7 -120.5(6) . . . . ?
C9 Fe1 C6 C7 -83.2(5) . . . . ?
C10 C6 C7 C8 0.6(7) . . . . ?
Fe1 C6 C7 C8 60.5(4) . . . . ?
C10 C6 C7 Fe1 -60.0(4) . . . . ?
C8 Fe1 C7 C6 115.8(6) . . . . ?
C1 Fe1 C7 C6 -82.5(5) . . . . ?
C2 Fe1 C7 C6 -125.4(4) . . . . ?
C5 Fe1 C7 C6 -49.0(9) . . . . ?
C3 Fe1 C7 C6 -165.9(4) . . . . ?
C4 Fe1 C7 C6 163.4(8) . . . . ?
C10 Fe1 C7 C6 36.3(4) . . . . ?
C9 Fe1 C7 C6 79.1(4) . . . . ?
C6 Fe1 C7 C8 -115.8(6) . . . . ?
C1 Fe1 C7 C8 161.6(4) . . . . ?
C2 Fe1 C7 C8 118.8(5) . . . . ?
C5 Fe1 C7 C8 -164.8(6) . . . . ?
C3 Fe1 C7 C8 78.3(5) . . . . ?
C4 Fe1 C7 C8 47.5(11) . . . . ?
C10 Fe1 C7 C8 -79.5(5) . . . . ?
C9 Fe1 C7 C8 -36.8(4) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
Fe1 C7 C8 C9 60.8(5) . . . . ?
C6 C7 C8 Fe1 -60.8(4) . . . . ?
C7 Fe1 C8 C9 -119.3(7) . . . . ?
C6 Fe1 C8 C9 -79.6(5) . . . . ?
C1 Fe1 C8 C9 -162.4(5) . . . . ?
C2 Fe1 C8 C9 161.0(4) . . . . ?
C5 Fe1 C8 C9 40.7(11) . . . . ?
C3 Fe1 C8 C9 118.1(4) . . . . ?
C4 Fe1 C8 C9 76.5(5) . . . . ?
C10 Fe1 C8 C9 -36.5(4) . . . . ?
C6 Fe1 C8 C7 39.7(5) . . . . ?
C1 Fe1 C8 C7 -43.1(9) . . . . ?
C2 Fe1 C8 C7 -79.7(5) . . . . ?
C5 Fe1 C8 C7 160.0(8) . . . . ?
C3 Fe1 C8 C7 -122.6(5) . . . . ?
C4 Fe1 C8 C7 -164.2(5) . . . . ?
C10 Fe1 C8 C7 82.8(5) . . . . ?
C9 Fe1 C8 C7 119.3(7) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
Fe1 C8 C9 C10 58.8(5) . . . . ?
C7 C8 C9 Fe1 -59.4(5) . . . . ?
C7 Fe1 C9 C8 38.6(5) . . . . ?
C6 Fe1 C9 C8 83.2(5) . . . . ?
C1 Fe1 C9 C8 157.1(7) . . . . ?
C2 Fe1 C9 C8 -44.0(8) . . . . ?
C5 Fe1 C9 C8 -165.2(4) . . . . ?
C3 Fe1 C9 C8 -80.8(5) . . . . ?
C4 Fe1 C9 C8 -123.0(5) . . . . ?
C10 Fe1 C9 C8 120.7(6) . . . . ?
C7 Fe1 C9 C10 -82.1(5) . . . . ?
C8 Fe1 C9 C10 -120.7(6) . . . . ?
C6 Fe1 C9 C10 -37.5(4) . . . . ?
C1 Fe1 C9 C10 36.5(9) . . . . ?
C2 Fe1 C9 C10 -164.7(5) . . . . ?
C5 Fe1 C9 C10 74.1(5) . . . . ?
C3 Fe1 C9 C10 158.5(4) . . . . ?
C4 Fe1 C9 C10 116.3(4) . . . . ?
C7 C6 C10 C9 -1.0(7) . . . . ?
Fe1 C6 C10 C9 -59.8(4) . . . . ?
C7 C6 C10 Fe1 58.8(5) . . . . ?
C8 C9 C10 C6 1.0(7) . . . . ?
Fe1 C9 C10 C6 59.0(4) . . . . ?
C8 C9 C10 Fe1 -58.0(5) . . . . ?
C7 Fe1 C10 C6 -37.5(5) . . . . ?
C8 Fe1 C10 C6 -82.6(5) . . . . ?
C1 Fe1 C10 C6 74.0(5) . . . . ?
C2 Fe1 C10 C6 40.9(10) . . . . ?
C5 Fe1 C10 C6 116.5(4) . . . . ?
C3 Fe1 C10 C6 -168.5(6) . . . . ?
C4 Fe1 C10 C6 158.7(4) . . . . ?
C9 Fe1 C10 C6 -119.1(6) . . . . ?
C7 Fe1 C10 C9 81.5(5) . . . . ?
C8 Fe1 C10 C9 36.5(4) . . . . ?
C6 Fe1 C10 C9 119.1(6) . . . . ?
C1 Fe1 C10 C9 -166.9(4) . . . . ?
C2 Fe1 C10 C9 160.0(7) . . . . ?
C5 Fe1 C10 C9 -124.4(4) . . . . ?
C3 Fe1 C10 C9 -49.4(8) . . . . ?
C4 Fe1 C10 C9 -82.2(5) . . . . ?
C2 C1 C11 O1 16.9(8) . . . . ?
C5 C1 C11 O1 -161.0(5) . . . . ?
Fe1 C1 C11 O1 -70.2(7) . . . . ?
C2 C1 C11 Se1 -161.9(4) . . . . ?
C5 C1 C11 Se1 20.1(7) . . . . ?
Fe1 C1 C11 Se1 110.9(4) . . . . ?
Cu1 Se1 C11 O1 2.8(5) . . . . ?
Cu2 Se1 C11 O1 -64.0(5) . . . . ?
Cu1 Se1 C11 C1 -178.4(3) . . . . ?
Cu2 Se1 C11 C1 114.9(4) . . . . ?
C16 Fe2 C12 C13 119.6(4) . . . . ?
C19 Fe2 C12 C13 -44.0(8) . . . . ?
C21 Fe2 C12 C13 -169.5(4) . . . . ?
C15 Fe2 C12 C13 81.9(3) . . . . ?
C20 Fe2 C12 C13 152.1(9) . . . . ?
C17 Fe2 C12 C13 -127.0(4) . . . . ?
C14 Fe2 C12 C13 37.7(3) . . . . ?
C18 Fe2 C12 C13 -82.3(4) . . . . ?
C19 Fe2 C12 C16 -163.6(6) . . . . ?
C13 Fe2 C12 C16 -119.6(4) . . . . ?
C21 Fe2 C12 C16 70.9(5) . . . . ?
C15 Fe2 C12 C16 -37.7(3) . . . . ?
C20 Fe2 C12 C16 32.5(11) . . . . ?
C17 Fe2 C12 C16 113.4(4) . . . . ?
C14 Fe2 C12 C16 -81.9(3) . . . . ?
C18 Fe2 C12 C16 158.1(4) . . . . ?
C16 Fe2 C12 C22 -123.1(6) . . . . ?
C19 Fe2 C12 C22 73.3(8) . . . . ?
C13 Fe2 C12 C22 117.3(6) . . . . ?
C21 Fe2 C12 C22 -52.2(6) . . . . ?
C15 Fe2 C12 C22 -160.8(5) . . . . ?
C20 Fe2 C12 C22 -90.6(11) . . . . ?
C17 Fe2 C12 C22 -9.7(6) . . . . ?
C14 Fe2 C12 C22 155.0(5) . . . . ?
C18 Fe2 C12 C22 35.0(6) . . . . ?
C16 C12 C13 C14 -1.6(6) . . . . ?
C22 C12 C13 C14 179.2(5) . . . . ?
Fe2 C12 C13 C14 -59.6(4) . . . . ?
C16 C12 C13 Fe2 58.0(4) . . . . ?
C22 C12 C13 Fe2 -121.3(5) . . . . ?
C16 Fe2 C13 C14 81.6(3) . . . . ?
C19 Fe2 C13 C14 -79.6(4) . . . . ?
C21 Fe2 C13 C14 159.1(12) . . . . ?
C15 Fe2 C13 C14 37.9(3) . . . . ?
C20 Fe2 C13 C14 -43.7(7) . . . . ?
C17 Fe2 C13 C14 -164.7(4) . . . . ?
C18 Fe2 C13 C14 -122.8(4) . . . . ?
C12 Fe2 C13 C14 119.5(5) . . . . ?
C16 Fe2 C13 C12 -37.9(3) . . . . ?
C19 Fe2 C13 C12 160.9(4) . . . . ?
C21 Fe2 C13 C12 39.6(14) . . . . ?
C15 Fe2 C13 C12 -81.5(3) . . . . ?
C20 Fe2 C13 C12 -163.2(6) . . . . ?
C17 Fe2 C13 C12 75.8(5) . . . . ?
C14 Fe2 C13 C12 -119.5(5) . . . . ?
C18 Fe2 C13 C12 117.7(4) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
Fe2 C13 C14 C15 -58.9(4) . . . . ?
C12 C13 C14 Fe2 59.7(3) . . . . ?
C16 Fe2 C14 C13 -82.0(3) . . . . ?
C19 Fe2 C14 C13 117.5(4) . . . . ?
C21 Fe2 C14 C13 -170.6(5) . . . . ?
C15 Fe2 C14 C13 -119.2(5) . . . . ?
C20 Fe2 C14 C13 159.2(4) . . . . ?
C17 Fe2 C14 C13 55.2(12) . . . . ?
C18 Fe2 C14 C13 78.0(4) . . . . ?
C12 Fe2 C14 C13 -37.6(3) . . . . ?
C16 Fe2 C14 C15 37.2(3) . . . . ?
C19 Fe2 C14 C15 -123.3(4) . . . . ?
C13 Fe2 C14 C15 119.2(5) . . . . ?
C21 Fe2 C14 C15 -51.4(7) . . . . ?
C20 Fe2 C14 C15 -81.6(4) . . . . ?
C17 Fe2 C14 C15 174.4(11) . . . . ?
C18 Fe2 C14 C15 -162.8(4) . . . . ?
C12 Fe2 C14 C15 81.6(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
Fe2 C14 C15 C16 -58.6(4) . . . . ?
C13 C14 C15 Fe2 58.9(4) . . . . ?
C19 Fe2 C15 C16 -165.1(4) . . . . ?
C13 Fe2 C15 C16 82.2(4) . . . . ?
C21 Fe2 C15 C16 -85.4(4) . . . . ?
C20 Fe2 C15 C16 -125.8(4) . . . . ?
C17 Fe2 C15 C16 -57.0(7) . . . . ?
C14 Fe2 C15 C16 120.0(5) . . . . ?
C18 Fe2 C15 C16 170.5(8) . . . . ?
C12 Fe2 C15 C16 38.3(3) . . . . ?
C16 Fe2 C15 C14 -120.0(5) . . . . ?
C19 Fe2 C15 C14 74.9(4) . . . . ?
C13 Fe2 C15 C14 -37.8(3) . . . . ?
C21 Fe2 C15 C14 154.7(4) . . . . ?
C20 Fe2 C15 C14 114.2(4) . . . . ?
C17 Fe2 C15 C14 -176.9(6) . . . . ?
C18 Fe2 C15 C14 50.5(10) . . . . ?
C12 Fe2 C15 C14 -81.7(3) . . . . ?
C14 C15 C16 C12 -1.3(6) . . . . ?
Fe2 C15 C16 C12 -60.1(4) . . . . ?
C14 C15 C16 Fe2 58.9(4) . . . . ?
C13 C12 C16 C15 1.8(6) . . . . ?
C22 C12 C16 C15 -179.0(5) . . . . ?
Fe2 C12 C16 C15 60.0(4) . . . . ?
C13 C12 C16 Fe2 -58.3(3) . . . . ?
C22 C12 C16 Fe2 120.9(5) . . . . ?
C19 Fe2 C16 C15 40.5(9) . . . . ?
C13 Fe2 C16 C15 -81.4(4) . . . . ?
C21 Fe2 C16 C15 111.8(4) . . . . ?
C20 Fe2 C16 C15 71.6(4) . . . . ?
C17 Fe2 C16 C15 153.7(4) . . . . ?
C14 Fe2 C16 C15 -37.5(3) . . . . ?
C18 Fe2 C16 C15 -172.4(6) . . . . ?
C12 Fe2 C16 C15 -119.0(5) . . . . ?
C19 Fe2 C16 C12 159.5(8) . . . . ?
C13 Fe2 C16 C12 37.5(3) . . . . ?
C21 Fe2 C16 C12 -129.3(4) . . . . ?
C15 Fe2 C16 C12 119.0(5) . . . . ?
C20 Fe2 C16 C12 -169.4(4) . . . . ?
C17 Fe2 C16 C12 -87.3(4) . . . . ?
C14 Fe2 C16 C12 81.4(3) . . . . ?
C18 Fe2 C16 C12 -53.5(8) . . . . ?
C16 Fe2 C17 C21 -80.4(5) . . . . ?
C19 Fe2 C17 C21 80.6(5) . . . . ?
C13 Fe2 C17 C21 -168.2(4) . . . . ?
C15 Fe2 C17 C21 -40.8(8) . . . . ?
C20 Fe2 C17 C21 37.0(5) . . . . ?
C14 Fe2 C17 C21 147.4(10) . . . . ?
C18 Fe2 C17 C21 118.9(7) . . . . ?
C12 Fe2 C17 C21 -125.4(5) . . . . ?
C16 Fe2 C17 C18 160.7(4) . . . . ?
C19 Fe2 C17 C18 -38.3(4) . . . . ?
C13 Fe2 C17 C18 72.9(5) . . . . ?
C21 Fe2 C17 C18 -118.9(7) . . . . ?
C15 Fe2 C17 C18 -159.6(5) . . . . ?
C20 Fe2 C17 C18 -81.8(5) . . . . ?
C14 Fe2 C17 C18 28.5(14) . . . . ?
C12 Fe2 C17 C18 115.8(4) . . . . ?
C21 C17 C18 C19 0.0(7) . . . . ?
Fe2 C17 C18 C19 59.6(4) . . . . ?
C21 C17 C18 Fe2 -59.7(5) . . . . ?
C16 Fe2 C18 C19 -164.0(6) . . . . ?
C13 Fe2 C18 C19 113.6(4) . . . . ?
C21 Fe2 C18 C19 -80.0(5) . . . . ?
C15 Fe2 C18 C19 32.0(11) . . . . ?
C20 Fe2 C18 C19 -37.3(4) . . . . ?
C17 Fe2 C18 C19 -117.6(7) . . . . ?
C14 Fe2 C18 C19 70.8(5) . . . . ?
C12 Fe2 C18 C19 157.0(4) . . . . ?
C16 Fe2 C18 C17 -46.4(9) . . . . ?
C19 Fe2 C18 C17 117.6(7) . . . . ?
C13 Fe2 C18 C17 -128.9(5) . . . . ?
C21 Fe2 C18 C17 37.6(5) . . . . ?
C15 Fe2 C18 C17 149.6(8) . . . . ?
C20 Fe2 C18 C17 80.2(5) . . . . ?
C14 Fe2 C18 C17 -171.6(5) . . . . ?
C12 Fe2 C18 C17 -85.4(5) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
Fe2 C18 C19 C20 60.0(5) . . . . ?
C17 C18 C19 Fe2 -59.6(4) . . . . ?
C16 Fe2 C19 C20 41.5(11) . . . . ?
C13 Fe2 C19 C20 155.3(4) . . . . ?
C21 Fe2 C19 C20 -36.6(5) . . . . ?
C15 Fe2 C19 C20 72.0(5) . . . . ?
C17 Fe2 C19 C20 -80.3(5) . . . . ?
C14 Fe2 C19 C20 113.3(5) . . . . ?
C18 Fe2 C19 C20 -119.4(7) . . . . ?
C12 Fe2 C19 C20 -173.0(5) . . . . ?
C16 Fe2 C19 C18 160.9(7) . . . . ?
C13 Fe2 C19 C18 -85.3(5) . . . . ?
C21 Fe2 C19 C18 82.8(5) . . . . ?
C15 Fe2 C19 C18 -168.6(4) . . . . ?
C20 Fe2 C19 C18 119.4(7) . . . . ?
C17 Fe2 C19 C18 39.0(5) . . . . ?
C14 Fe2 C19 C18 -127.3(5) . . . . ?
C12 Fe2 C19 C18 -53.6(8) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
Fe2 C19 C20 C21 59.4(5) . . . . ?
C18 C19 C20 Fe2 -60.1(4) . . . . ?
C16 Fe2 C20 C21 75.2(6) . . . . ?
C19 Fe2 C20 C21 -120.1(7) . . . . ?
C13 Fe2 C20 C21 -172.2(6) . . . . ?
C15 Fe2 C20 C21 115.0(5) . . . . ?
C17 Fe2 C20 C21 -37.8(5) . . . . ?
C14 Fe2 C20 C21 157.3(5) . . . . ?
C18 Fe2 C20 C21 -82.5(5) . . . . ?
C12 Fe2 C20 C21 49.8(12) . . . . ?
C16 Fe2 C20 C19 -164.7(4) . . . . ?
C13 Fe2 C20 C19 -52.1(8) . . . . ?
C21 Fe2 C20 C19 120.1(7) . . . . ?
C15 Fe2 C20 C19 -124.9(5) . . . . ?
C17 Fe2 C20 C19 82.3(5) . . . . ?
C14 Fe2 C20 C19 -82.6(5) . . . . ?
C18 Fe2 C20 C19 37.6(5) . . . . ?
C12 Fe2 C20 C19 169.9(8) . . . . ?
C19 C20 C21 C17 0.7(8) . . . . ?
Fe2 C20 C21 C17 59.8(5) . . . . ?
C19 C20 C21 Fe2 -59.1(5) . . . . ?
C18 C17 C21 C20 -0.4(8) . . . . ?
Fe2 C17 C21 C20 -60.0(5) . . . . ?
C18 C17 C21 Fe2 59.6(4) . . . . ?
C16 Fe2 C21 C20 -123.1(5) . . . . ?
C19 Fe2 C21 C20 37.2(5) . . . . ?
C13 Fe2 C21 C20 163.8(11) . . . . ?
C15 Fe2 C21 C20 -80.2(5) . . . . ?
C17 Fe2 C21 C20 119.2(7) . . . . ?
C14 Fe2 C21 C20 -44.9(8) . . . . ?
C18 Fe2 C21 C20 80.9(5) . . . . ?
C12 Fe2 C21 C20 -164.0(4) . . . . ?
C16 Fe2 C21 C17 117.7(5) . . . . ?
C19 Fe2 C21 C17 -82.1(5) . . . . ?
C13 Fe2 C21 C17 44.6(15) . . . . ?
C15 Fe2 C21 C17 160.6(4) . . . . ?
C20 Fe2 C21 C17 -119.2(7) . . . . ?
C14 Fe2 C21 C17 -164.1(5) . . . . ?
C18 Fe2 C21 C17 -38.3(5) . . . . ?
C12 Fe2 C21 C17 76.8(5) . . . . ?
C13 C12 C22 O2 -0.2(8) . . . . ?
C16 C12 C22 O2 -179.3(5) . . . . ?
Fe2 C12 C22 O2 -88.3(6) . . . . ?
C13 C12 C22 Se2 -178.3(4) . . . . ?
C16 C12 C22 Se2 2.6(7) . . . . ?
Fe2 C12 C22 Se2 93.6(5) . . . . ?
Cu1 Se2 C22 O2 -2.5(5) . . . . ?
Cu2 Se2 C22 O2 -67.7(5) . . . . ?
Cu1 Se2 C22 C12 175.6(4) . . . . ?
Cu2 Se2 C22 C12 110.4(4) . . . . ?
C35 P1 C23 C24 111.9(5) . . . . ?
C29 P1 C23 C24 2.7(5) . . . . ?
Cu1 P1 C23 C24 -122.2(5) . . . . ?
C35 P1 C23 C28 -70.5(5) . . . . ?
C29 P1 C23 C28 -179.6(4) . . . . ?
Cu1 P1 C23 C28 55.4(5) . . . . ?
C28 C23 C24 C25 1.4(9) . . . . ?
P1 C23 C24 C25 179.1(4) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C24 C23 C28 C27 -2.0(8) . . . . ?
P1 C23 C28 C27 -179.8(4) . . . . ?
C26 C27 C28 C23 0.9(9) . . . . ?
C23 P1 C29 C30 92.9(5) . . . . ?
C35 P1 C29 C30 -15.1(5) . . . . ?
Cu1 P1 C29 C30 -141.3(4) . . . . ?
C23 P1 C29 C34 -85.4(4) . . . . ?
C35 P1 C29 C34 166.6(4) . . . . ?
Cu1 P1 C29 C34 40.4(4) . . . . ?
C34 C29 C30 C31 0.6(8) . . . . ?
P1 C29 C30 C31 -177.6(5) . . . . ?
C29 C30 C31 C32 0.5(9) . . . . ?
C30 C31 C32 C33 -1.1(10) . . . . ?
C31 C32 C33 C34 0.6(9) . . . . ?
C32 C33 C34 C29 0.6(9) . . . . ?
C30 C29 C34 C33 -1.2(8) . . . . ?
P1 C29 C34 C33 177.2(4) . . . . ?
C23 P1 C35 C36 152.2(5) . . . . ?
C29 P1 C35 C36 -99.3(5) . . . . ?
Cu1 P1 C35 C36 26.3(5) . . . . ?
C23 P1 C35 C40 -28.6(6) . . . . ?
C29 P1 C35 C40 79.8(5) . . . . ?
Cu1 P1 C35 C40 -154.6(4) . . . . ?
C40 C35 C36 C37 -0.2(9) . . . . ?
P1 C35 C36 C37 178.9(5) . . . . ?
C35 C36 C37 C38 0.3(9) . . . . ?
C36 C37 C38 C39 -0.9(9) . . . . ?
C37 C38 C39 C40 1.6(10) . . . . ?
C38 C39 C40 C35 -1.6(10) . . . . ?
C36 C35 C40 C39 0.9(9) . . . . ?
P1 C35 C40 C39 -178.2(5) . . . . ?
C47 P2 C41 C46 -153.7(4) . . . . ?
C53 P2 C41 C46 98.0(4) . . . . ?
Cu2 P2 C41 C46 -31.7(4) . . . . ?
C47 P2 C41 C42 32.1(5) . . . . ?
C53 P2 C41 C42 -76.1(4) . . . . ?
Cu2 P2 C41 C42 154.2(4) . . . . ?
C46 C41 C42 C43 -0.7(8) . . . . ?
P2 C41 C42 C43 173.3(4) . . . . ?
C41 C42 C43 C44 -1.9(8) . . . . ?
C42 C43 C44 C45 3.8(8) . . . . ?
C43 C44 C45 C46 -3.1(8) . . . . ?
C42 C41 C46 C45 1.4(8) . . . . ?
P2 C41 C46 C45 -173.0(4) . . . . ?
C44 C45 C46 C41 0.6(8) . . . . ?
C53 P2 C47 C48 -23.9(5) . . . . ?
C41 P2 C47 C48 -129.7(4) . . . . ?
Cu2 P2 C47 C48 104.9(4) . . . . ?
C53 P2 C47 C52 163.5(4) . . . . ?
C41 P2 C47 C52 57.7(4) . . . . ?
Cu2 P2 C47 C52 -67.7(4) . . . . ?
C52 C47 C48 C49 -1.5(8) . . . . ?
P2 C47 C48 C49 -174.1(4) . . . . ?
C47 C48 C49 C50 0.6(9) . . . . ?
C48 C49 C50 C51 0.9(9) . . . . ?
C49 C50 C51 C52 -1.6(8) . . . . ?
C50 C51 C52 C47 0.7(8) . . . . ?
C48 C47 C52 C51 0.8(7) . . . . ?
P2 C47 C52 C51 173.8(4) . . . . ?
C47 P2 C53 C54 134.1(4) . . . . ?
C41 P2 C53 C54 -118.4(4) . . . . ?
Cu2 P2 C53 C54 9.9(5) . . . . ?
C47 P2 C53 C58 -46.1(5) . . . . ?
C41 P2 C53 C58 61.4(5) . . . . ?
Cu2 P2 C53 C58 -170.3(4) . . . . ?
C58 C53 C54 C55 -1.3(8) . . . . ?
P2 C53 C54 C55 178.6(4) . . . . ?
C53 C54 C55 C56 2.9(8) . . . . ?
C54 C55 C56 C57 -3.2(8) . . . . ?
C55 C56 C57 C58 1.9(8) . . . . ?
C56 C57 C58 C53 -0.2(8) . . . . ?
C54 C53 C58 C57 -0.1(8) . . . . ?
P2 C53 C58 C57 -179.9(4) . . . . ?
C71 P3 C59 C64 -168.7(4) . . . . ?
C65 P3 C59 C64 83.6(5) . . . . ?
Cu2 P3 C59 C64 -43.7(5) . . . . ?
C71 P3 C59 C60 9.4(5) . . . . ?
C65 P3 C59 C60 -98.4(4) . . . . ?
Cu2 P3 C59 C60 134.4(4) . . . . ?
C64 C59 C60 C61 -1.8(8) . . . . ?
P3 C59 C60 C61 -179.9(4) . . . . ?
C59 C60 C61 C62 0.6(8) . . . . ?
C60 C61 C62 C63 0.6(9) . . . . ?
C61 C62 C63 C64 -0.6(9) . . . . ?
C62 C63 C64 C59 -0.6(9) . . . . ?
C60 C59 C64 C63 1.8(8) . . . . ?
P3 C59 C64 C63 -180.0(5) . . . . ?
C71 P3 C65 C70 -101.1(5) . . . . ?
C59 P3 C65 C70 5.8(5) . . . . ?
Cu2 P3 C65 C70 135.3(4) . . . . ?
C71 P3 C65 C66 79.5(4) . . . . ?
C59 P3 C65 C66 -173.6(4) . . . . ?
Cu2 P3 C65 C66 -44.0(4) . . . . ?
C70 C65 C66 C67 0.2(8) . . . . ?
P3 C65 C66 C67 179.6(4) . . . . ?
C65 C66 C67 C68 0.0(8) . . . . ?
C66 C67 C68 C69 0.1(9) . . . . ?
C67 C68 C69 C70 -0.3(9) . . . . ?
C68 C69 C70 C65 0.5(9) . . . . ?
C66 C65 C70 C69 -0.5(8) . . . . ?
P3 C65 C70 C69 -179.8(4) . . . . ?
C59 P3 C71 C72 82.4(4) . . . . ?
C65 P3 C71 C72 -170.8(4) . . . . ?
Cu2 P3 C71 C72 -46.1(4) . . . . ?
C59 P3 C71 C76 -95.4(4) . . . . ?
C65 P3 C71 C76 11.5(5) . . . . ?
Cu2 P3 C71 C76 136.2(4) . . . . ?
C76 C71 C72 C73 0.8(7) . . . . ?
P3 C71 C72 C73 -177.1(4) . . . . ?
C71 C72 C73 C74 -1.0(8) . . . . ?
C72 C73 C74 C75 -0.1(8) . . . . ?
C73 C74 C75 C76 1.5(9) . . . . ?
C74 C75 C76 C71 -1.7(8) . . . . ?
C72 C71 C76 C75 0.5(7) . . . . ?
P3 C71 C76 C75 178.3(4) . . . . ?
C3S O1S C2S C1S -178.1(5) . . . . ?
C2S O1S C3S C4S -175.1(5) . . . . ?
C7S O2S C6S C5S 171.1(6) . . . . ?
C6S O2S C7S C8S 170.7(6) . . . . ?
C11S O3S C10S C9S -174.5(8) . . . . ?
C10S O3S C11S C12S -174.4(10) . . . . ?
