#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179454 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/51/4335155.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_4335155
loop_
_publ_author_name
'Chhatra B. Khadka'
'Bahareh Khalili Najafabadi'
'Mahdi Hesari'
'Mark S. Workentin'
'John F. Corrigan'
_publ_contact_author_address
;Dept of Chemistry
The University of Western Ontario
London ON
N6A 5B7
;
_publ_contact_author_email       corrigan@uwo.ca
_publ_contact_author_name        'John Corrigan'
_publ_contact_author_phone       '519 661 2111'
_publ_section_title
;
 Copper Chalcogenide Clusters Stabilized with Ferrocene-Based Diphosphine
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6798
_journal_page_last               6805
_journal_paper_doi               10.1021/ic3021854
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C172 H184 Cu12 Fe4 O9 P8 Te8'
_chemical_formula_weight         4649.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.448(6)
_cell_length_b                   16.561(3)
_cell_length_c                   35.833(7)
_cell_measurement_reflns_used    18399
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     17684(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius Kappa CCD'
_diffrn_measurement_method       'ω scans'
_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  0.11
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            106455
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  0.6169
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             9104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.554
_refine_diff_density_min         -3.539
_refine_diff_density_rms         0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         15563
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1095P)²+1031.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.2831
_reflns_number_gt                12333
_reflns_number_total             15563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3021854_si_002_5.cif
_cod_data_source_block           n12077
_cod_database_code               4335155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.41022(3) 0.02640(6) 0.27808(3) 0.0326(3) Uani 1 1 d . . .
Te2 Te 0.55307(3) -0.04035(6) 0.33417(3) 0.0339(3) Uani 1 1 d . . .
Te3 Te 0.45777(3) -0.21754(7) 0.26305(3) 0.0355(3) Uani 1 1 d . . .
Te4 Te 0.52438(3) 0.20466(6) 0.28949(3) 0.0330(3) Uani 1 1 d . . .
Cu1 Cu 0.43784(6) 0.17086(12) 0.26885(5) 0.0335(4) Uani 1 1 d . . .
Cu2 Cu 0.48777(6) 0.07572(12) 0.32108(5) 0.0339(4) Uani 1 1 d . . .
Cu3 Cu 0.53658(6) -0.18416(12) 0.30807(6) 0.0366(5) Uani 1 1 d . . .
Cu4 Cu 0.41113(6) -0.08868(12) 0.22399(6) 0.0353(4) Uani 1 1 d . . .
Cu5 Cu 0.44936(6) 0.05566(12) 0.22153(6) 0.0378(5) Uani 1 1 d . . .
Cu6 Cu 0.47681(6) -0.06882(13) 0.28784(6) 0.0402(5) Uani 1 1 d . . .
Fe1 Fe 0.40441(7) 0.25580(15) 0.37611(7) 0.0382(5) Uani 1 1 d . A .
Fe2 Fe 0.67403(7) -0.27345(15) 0.35424(7) 0.0392(5) Uani 1 1 d . B .
P1 P 0.37954(13) 0.2475(3) 0.27750(12) 0.0341(9) Uani 1 1 d . . .
P2 P 0.48668(13) 0.1089(3) 0.38268(12) 0.0355(9) Uani 1 1 d . . .
P3 P 0.56051(14) -0.2685(3) 0.35788(12) 0.0394(10) Uani 1 1 d . . .
P4 P 0.66418(13) -0.1183(3) 0.28990(12) 0.0362(9) Uani 1 1 d . . .
C1 C 0.3644(5) 0.2417(13) 0.3235(5) 0.047(4) Uani 1 1 d . . .
C2 C 0.3484(5) 0.3055(11) 0.3439(5) 0.041(4) Uani 1 1 d . . .
H2A H 0.3450 0.3604 0.3360 0.049 Uiso 1 1 calc R . .
C3 C 0.3382(6) 0.2735(12) 0.3781(5) 0.050(5) Uani 1 1 d . . .
H3A H 0.3271 0.3028 0.3970 0.060 Uiso 1 1 calc R . .
C4 C 0.3480(6) 0.1870(12) 0.3786(5) 0.050(4) Uani 1 1 d . . .
H4A H 0.3445 0.1493 0.3977 0.060 Uiso 1 1 calc R . .
C5 C 0.3637(5) 0.1709(10) 0.3451(5) 0.042(4) Uani 1 1 d . . .
H5A H 0.3725 0.1191 0.3380 0.050 Uiso 1 1 calc R . .
C6 C 0.4684(5) 0.2078(11) 0.3927(5) 0.043(4) Uani 1 1 d . A .
C7 C 0.4684(5) 0.2776(9) 0.3693(5) 0.039(4) Uani 1 1 d . . .
H7A H 0.4781 0.2790 0.3457 0.047 Uiso 1 1 calc R A .
C8 C 0.4516(5) 0.3452(11) 0.3870(5) 0.045(4) Uani 1 1 d . A .
H8A H 0.4487 0.3989 0.3774 0.054 Uiso 1 1 calc R . .
C9 C 0.4400(6) 0.3178(14) 0.4214(6) 0.059(5) Uani 1 1 d . . .
H9A H 0.4273 0.3496 0.4385 0.071 Uiso 1 1 calc R A .
C10 C 0.4507(6) 0.2361(11) 0.4256(5) 0.043(4) Uani 1 1 d . A .
H10A H 0.4471 0.2035 0.4466 0.052 Uiso 1 1 calc R . .
C11 C 0.3779(5) 0.3570(9) 0.2704(5) 0.039(4) Uani 1 1 d . . .
C12 C 0.4205(7) 0.3959(13) 0.2798(6) 0.063(6) Uani 1 1 d . . .
H12A H 0.4477 0.3666 0.2875 0.076 Uiso 1 1 calc R . .
C13 C 0.4196(7) 0.4811(12) 0.2770(6) 0.060(5) Uani 1 1 d . . .
H13A H 0.4472 0.5096 0.2835 0.071 Uiso 1 1 calc R . .
C14 C 0.3802(7) 0.5254(11) 0.2652(6) 0.060(5) Uani 1 1 d . . .
H14A H 0.3806 0.5825 0.2629 0.072 Uiso 1 1 calc R . .
C15 C 0.3395(6) 0.4815(10) 0.2568(6) 0.050(5) Uani 1 1 d . . .
H15A H 0.3122 0.5104 0.2494 0.060 Uiso 1 1 calc R . .
C16 C 0.3381(6) 0.4015(11) 0.2588(5) 0.048(4) Uani 1 1 d . . .
H16A H 0.3101 0.3743 0.2523 0.057 Uiso 1 1 calc R . .
C17 C 0.3285(5) 0.2104(12) 0.2452(5) 0.045(4) Uani 1 1 d . . .
C18 C 0.3294(6) 0.1961(11) 0.2080(5) 0.047(4) Uani 1 1 d . . .
H18A H 0.3563 0.2046 0.1990 0.056 Uiso 1 1 calc R . .
C19 C 0.2907(7) 0.1688(13) 0.1829(6) 0.060(5) Uani 1 1 d . . .
H19A H 0.2916 0.1592 0.1570 0.073 Uiso 1 1 calc R . .
C20 C 0.2517(7) 0.1557(13) 0.1953(6) 0.062(6) Uani 1 1 d . . .
H20A H 0.2259 0.1363 0.1781 0.075 Uiso 1 1 calc R . .
C21 C 0.2497(6) 0.1703(12) 0.2317(6) 0.059(5) Uani 1 1 d . . .
H21A H 0.2223 0.1623 0.2400 0.071 Uiso 1 1 calc R . .
C22 C 0.2880(6) 0.1972(11) 0.2578(6) 0.048(4) Uani 1 1 d . . .
H22A H 0.2866 0.2066 0.2837 0.058 Uiso 1 1 calc R . .
C23 C 0.5434(7) 0.0953(17) 0.4127(9) 0.037(11) Uiso 0.50 1 d PG A 1
C24 C 0.5603(8) 0.0202(15) 0.4258(9) 0.042(10) Uiso 0.50 1 d PG A 1
H24A H 0.5416 -0.0261 0.4216 0.050 Uiso 0.50 1 calc PR A 1
C25 C 0.6046(9) 0.0130(15) 0.4452(9) 0.048(10) Uiso 0.50 1 d PG A 1
H25A H 0.6162 -0.0383 0.4542 0.058 Uiso 0.50 1 calc PR A 1
C26 C 0.6321(7) 0.0808(19) 0.4514(8) 0.050(10) Uiso 0.50 1 d PG A 1
H26A H 0.6623 0.0759 0.4647 0.060 Uiso 0.50 1 calc PR A 1
C27 C 0.6152(8) 0.1559(16) 0.4383(9) 0.057(11) Uiso 0.50 1 d PG A 1
H27A H 0.6339 0.2023 0.4426 0.068 Uiso 0.50 1 calc PR A 1
C28 C 0.5709(9) 0.1631(15) 0.4189(9) 0.041(9) Uiso 0.50 1 d PG A 1
H28A H 0.5593 0.2144 0.4099 0.049 Uiso 0.50 1 calc PR A 1
C23A C 0.5436(7) 0.1128(17) 0.4134(8) 0.032(10) Uiso 0.50 1 d PG A 2
C24A C 0.5640(7) 0.0404(14) 0.4268(8) 0.026(7) Uiso 0.50 1 d PG A 2
H24B H 0.5475 -0.0086 0.4230 0.031 Uiso 0.50 1 calc PR A 2
C25A C 0.6087(7) 0.0396(15) 0.4457(7) 0.033(8) Uiso 0.50 1 d PG A 2
H25B H 0.6227 -0.0099 0.4549 0.040 Uiso 0.50 1 calc PR A 2
C26A C 0.6330(6) 0.1112(18) 0.4512(8) 0.047(9) Uiso 0.50 1 d PG A 2
H26B H 0.6635 0.1107 0.4642 0.057 Uiso 0.50 1 calc PR A 2
C27A C 0.6126(9) 0.1836(15) 0.4379(9) 0.061(12) Uiso 0.50 1 d PG A 2
H27B H 0.6292 0.2326 0.4416 0.073 Uiso 0.50 1 calc PR A 2
C28A C 0.5679(9) 0.1844(14) 0.4189(10) 0.052(11) Uiso 0.50 1 d PG A 2
H28B H 0.5539 0.2339 0.4098 0.062 Uiso 0.50 1 calc PR A 2
C29 C 0.4543(5) 0.0454(10) 0.4090(5) 0.040(4) Uani 1 1 d . A .
C30 C 0.4179(6) 0.0006(11) 0.3889(5) 0.045(4) Uani 1 1 d . . .
H30A H 0.4123 0.0000 0.3618 0.054 Uiso 1 1 calc R A .
C31 C 0.3896(6) -0.0436(12) 0.4079(6) 0.053(5) Uani 1 1 d . A .
H31A H 0.3649 -0.0735 0.3940 0.064 Uiso 1 1 calc R . .
C32 C 0.3986(7) -0.0421(13) 0.4474(6) 0.062(6) Uani 1 1 d . . .
H32A H 0.3794 -0.0702 0.4608 0.074 Uiso 1 1 calc R A .
C33 C 0.4360(6) 0.0006(12) 0.4679(5) 0.050(5) Uani 1 1 d . A .
H33A H 0.4422 -0.0002 0.4950 0.061 Uiso 1 1 calc R . .
C34 C 0.4636(7) 0.0436(13) 0.4490(5) 0.055(5) Uani 1 1 d . . .
H34A H 0.4888 0.0718 0.4630 0.066 Uiso 1 1 calc R A .
C35 C 0.6201(6) -0.2647(12) 0.3792(5) 0.045(4) Uani 1 1 d . B .
C36 C 0.6462(5) -0.1903(11) 0.3848(5) 0.040(4) Uani 1 1 d . . .
H36A H 0.6362 -0.1376 0.3767 0.048 Uiso 1 1 calc R B .
C37 C 0.6891(7) -0.2123(13) 0.4046(5) 0.054(5) Uani 1 1 d . B .
H37A H 0.7131 -0.1754 0.4124 0.064 Uiso 1 1 calc R . .
C38 C 0.6920(7) -0.2968(15) 0.4116(5) 0.063(6) Uani 1 1 d . . .
H38A H 0.7180 -0.3255 0.4240 0.075 Uiso 1 1 calc R B .
C39 C 0.6482(6) -0.3315(13) 0.3963(5) 0.053(5) Uani 1 1 d . B .
H39A H 0.6397 -0.3865 0.3973 0.063 Uiso 1 1 calc R . .
C40 C 0.6804(5) -0.2210(10) 0.3044(5) 0.038(4) Uani 1 1 d . B .
C41 C 0.7241(6) -0.2479(12) 0.3258(5) 0.048(4) Uani 1 1 d . . .
H41A H 0.7496 -0.2146 0.3344 0.058 Uiso 1 1 calc R B .
C42 C 0.7217(6) -0.3315(10) 0.3315(5) 0.043(4) Uani 1 1 d . B .
H42A H 0.7451 -0.3647 0.3449 0.051 Uiso 1 1 calc R . .
C43 C 0.6774(6) -0.3582(13) 0.3134(5) 0.051(5) Uani 1 1 d . . .
H43A H 0.6668 -0.4122 0.3124 0.061 Uiso 1 1 calc R B .
C44 C 0.6522(5) -0.2895(11) 0.2974(5) 0.041(4) Uani 1 1 d . B .
H44A H 0.6218 -0.2897 0.2843 0.050 Uiso 1 1 calc R . .
C45 C 0.5357(9) -0.2454(19) 0.3995(6) 0.038(13) Uiso 0.50 1 d PG B 1
C46 C 0.5561(8) -0.2710(18) 0.4358(8) 0.051(9) Uiso 0.50 1 d PG B 1
H46A H 0.5821 -0.3042 0.4393 0.062 Uiso 0.50 1 calc PR B 1
C47 C 0.5384(10) -0.248(2) 0.4671(6) 0.099(18) Uiso 0.50 1 d PG B 1
H47A H 0.5524 -0.2657 0.4919 0.119 Uiso 0.50 1 calc PR B 1
C48 C 0.5004(11) -0.200(2) 0.4619(8) 0.071(13) Uiso 0.50 1 d PG B 1
H48A H 0.4884 -0.1840 0.4833 0.085 Uiso 0.50 1 calc PR B 1
C49 C 0.4800(9) -0.174(2) 0.4256(9) 0.079(15) Uiso 0.50 1 d PG B 1
H49A H 0.4541 -0.1408 0.4221 0.095 Uiso 0.50 1 calc PR B 1
C50 C 0.4977(9) -0.197(2) 0.3943(7) 0.049(10) Uiso 0.50 1 d PG B 1
H50A H 0.4838 -0.1793 0.3695 0.059 Uiso 0.50 1 calc PR B 1
C45A C 0.5368(10) -0.232(2) 0.3976(7) 0.06(2) Uiso 0.50 1 d PG B 2
C46A C 0.5616(8) -0.216(2) 0.4340(8) 0.054(9) Uiso 0.50 1 d PG B 2
H46B H 0.5933 -0.2233 0.4393 0.065 Uiso 0.50 1 calc PR B 2
C47A C 0.5401(11) -0.191(2) 0.4625(7) 0.072(12) Uiso 0.50 1 d PG B 2
H47B H 0.5571 -0.1800 0.4874 0.087 Uiso 0.50 1 calc PR B 2
C48A C 0.4938(11) -0.180(3) 0.4547(9) 0.18(5) Uiso 0.50 1 d PG B 2
H48B H 0.4791 -0.1627 0.4742 0.218 Uiso 0.50 1 calc PR B 2
C49A C 0.4690(8) -0.196(3) 0.4183(11) 0.085(16) Uiso 0.50 1 d PG B 2
H49B H 0.4374 -0.1887 0.4129 0.102 Uiso 0.50 1 calc PR B 2
C50A C 0.4905(10) -0.221(2) 0.3897(8) 0.050(10) Uiso 0.50 1 d PG B 2
H50B H 0.4736 -0.2320 0.3649 0.060 Uiso 0.50 1 calc PR B 2
C51 C 0.5477(11) -0.3842(11) 0.3487(7) 0.046(12) Uiso 0.50 1 d PG B 1
C52 C 0.5420(10) -0.4367(14) 0.3776(6) 0.039(8) Uiso 0.50 1 d PG B 1
H52A H 0.5419 -0.4164 0.4024 0.046 Uiso 0.50 1 calc PR B 1
C53 C 0.5363(9) -0.5188(13) 0.3702(7) 0.041(8) Uiso 0.50 1 d PG B 1
H53A H 0.5324 -0.5547 0.3900 0.049 Uiso 0.50 1 calc PR B 1
C54 C 0.5364(9) -0.5485(11) 0.3339(8) 0.039(8) Uiso 0.50 1 d PG B 1
H54A H 0.5325 -0.6047 0.3289 0.046 Uiso 0.50 1 calc PR B 1
C55 C 0.5421(10) -0.4960(14) 0.3050(6) 0.053(10) Uiso 0.50 1 d PG B 1
H55A H 0.5422 -0.5163 0.2803 0.063 Uiso 0.50 1 calc PR B 1
C56 C 0.5478(11) -0.4139(13) 0.3124(7) 0.034(9) Uiso 0.50 1 d PG B 1
H56A H 0.5517 -0.3780 0.2927 0.040 Uiso 0.50 1 calc PR B 1
C51A C 0.5496(11) -0.3718(12) 0.3555(8) 0.033(9) Uiso 0.50 1 d PG B 2
C52A C 0.5402(11) -0.4152(17) 0.3861(7) 0.052(10) Uiso 0.50 1 d PG B 2
H52B H 0.5389 -0.3883 0.4093 0.062 Uiso 0.50 1 calc PR B 2
C53A C 0.5327(11) -0.4979(17) 0.3829(8) 0.080(15) Uiso 0.50 1 d PG B 2
H53B H 0.5263 -0.5275 0.4038 0.096 Uiso 0.50 1 calc PR B 2
C54A C 0.5346(10) -0.5373(12) 0.3490(9) 0.042(8) Uiso 0.50 1 d PG B 2
H54B H 0.5295 -0.5938 0.3467 0.051 Uiso 0.50 1 calc PR B 2
C55A C 0.5440(11) -0.4939(15) 0.3183(8) 0.060(11) Uiso 0.50 1 d PG B 2
H55B H 0.5453 -0.5208 0.2952 0.072 Uiso 0.50 1 calc PR B 2
C56A C 0.5515(11) -0.4112(15) 0.3216(7) 0.044(11) Uiso 0.50 1 d PG B 2
H56B H 0.5579 -0.3815 0.3006 0.052 Uiso 0.50 1 calc PR B 2
C57 C 0.6854(9) -0.1076(15) 0.2451(6) 0.025(9) Uiso 0.50 1 d PG C 1
C58 C 0.6763(9) -0.1672(12) 0.2173(7) 0.052(10) Uiso 0.50 1 d PG C 1
H58A H 0.6624 -0.2162 0.2224 0.062 Uiso 0.50 1 calc PR C 1
C59 C 0.6876(10) -0.1550(13) 0.1820(6) 0.057(10) Uiso 0.50 1 d PG C 1
H59A H 0.6813 -0.1958 0.1630 0.068 Uiso 0.50 1 calc PR C 1
C60 C 0.7079(9) -0.0833(15) 0.1746(5) 0.047(9) Uiso 0.50 1 d PG C 1
H60A H 0.7155 -0.0750 0.1505 0.056 Uiso 0.50 1 calc PR C 1
C61 C 0.7170(9) -0.0237(13) 0.2024(7) 0.037(8) Uiso 0.50 1 d PG C 1
H61A H 0.7308 0.0253 0.1974 0.044 Uiso 0.50 1 calc PR C 1
C62 C 0.7057(9) -0.0359(14) 0.2377(6) 0.040(9) Uiso 0.50 1 d PG C 1
H62A H 0.7119 0.0049 0.2567 0.048 Uiso 0.50 1 calc PR C 1
C57A C 0.6895(10) -0.0941(16) 0.2499(7) 0.037(11) Uiso 0.50 1 d PG C 2
C58A C 0.6912(10) -0.1551(13) 0.2236(8) 0.061(11) Uiso 0.50 1 d PG C 2
H58B H 0.6818 -0.2082 0.2282 0.073 Uiso 0.50 1 calc PR C 2
C59A C 0.7068(10) -0.1383(14) 0.1905(7) 0.049(9) Uiso 0.50 1 d PG C 2
H59B H 0.7080 -0.1800 0.1726 0.059 Uiso 0.50 1 calc PR C 2
C60A C 0.7206(10) -0.0606(16) 0.1838(6) 0.052(10) Uiso 0.50 1 d PG C 2
H60B H 0.7312 -0.0492 0.1612 0.062 Uiso 0.50 1 calc PR C 2
C61A C 0.7188(10) 0.0004(13) 0.2101(8) 0.055(11) Uiso 0.50 1 d PG C 2
H61B H 0.7282 0.0535 0.2055 0.066 Uiso 0.50 1 calc PR C 2
C62A C 0.7033(10) -0.0164(15) 0.2431(7) 0.039(9) Uiso 0.50 1 d PG C 2
H62B H 0.7020 0.0253 0.2611 0.047 Uiso 0.50 1 calc PR C 2
C63 C 0.7019(5) -0.0617(10) 0.3268(5) 0.043(4) Uani 1 1 d . C .
C64 C 0.7484(5) -0.0588(10) 0.3300(5) 0.042(4) Uani 1 1 d . . .
H64A H 0.7615 -0.0828 0.3108 0.050 Uiso 1 1 calc R C .
C65 C 0.7761(6) -0.0211(12) 0.3611(6) 0.056(5) Uani 1 1 d . C .
H65A H 0.8077 -0.0200 0.3629 0.068 Uiso 1 1 calc R . .
C66 C 0.7579(6) 0.0142(14) 0.3890(6) 0.064(6) Uani 1 1 d . . .
H66A H 0.7768 0.0369 0.4109 0.077 Uiso 1 1 calc R C .
C67 C 0.7123(7) 0.0165(12) 0.3850(6) 0.056(5) Uani 1 1 d . C .
H67A H 0.6999 0.0440 0.4036 0.067 Uiso 1 1 calc R . .
C68 C 0.6836(5) -0.0199(10) 0.3545(5) 0.039(4) Uani 1 1 d . . .
H68A H 0.6520 -0.0169 0.3523 0.047 Uiso 1 1 calc R C .
O1S O -0.1413(8) -0.1492(14) 0.0953(6) 0.126(8) Uiso 1 1 d D . .
C1S C -0.1347(11) -0.1815(18) 0.1324(9) 0.111(10) Uiso 1 1 d D . .
C2S C -0.1545(14) -0.123(2) 0.1554(9) 0.140(14) Uiso 1 1 d D . .
C3S C -0.1612(12) -0.0490(19) 0.1331(9) 0.121(11) Uiso 1 1 d D . .
C4S C -0.1595(12) -0.0654(18) 0.0947(8) 0.115(11) Uiso 1 1 d D . .
O2S O 0.3635(11) -0.323(2) 0.3782(10) 0.200(14) Uiso 1 1 d D . .
C5S C 0.3720(13) -0.398(2) 0.3967(10) 0.135(13) Uiso 1 1 d D . .
C6S C 0.4061(17) -0.437(3) 0.3785(15) 0.20(2) Uiso 1 1 d D . .
C7S C 0.4204(13) -0.377(3) 0.3541(12) 0.166(17) Uiso 1 1 d D . .
C8S C 0.3840(13) -0.322(2) 0.3428(10) 0.137(13) Uiso 1 1 d D . .
O3S O -0.2411(14) -0.272(3) 0.0685(14) 0.30(3) Uiso 1 1 d D . .
C9S C -0.278(2) -0.230(4) 0.0762(16) 0.27(3) Uiso 1 1 d D . .
C10S C -0.3127(16) -0.239(3) 0.0401(16) 0.20(2) Uiso 1 1 d D . .
C11S C -0.3031(16) -0.318(3) 0.0256(14) 0.21(2) Uiso 1 1 d D . .
C12S C -0.2565(16) -0.335(3) 0.0380(14) 0.171(18) Uiso 1 1 d D . .
O4S O 0.601(3) 0.364(6) 0.514(4) 0.9(3) Uiso 0.50 1 d PD . .
C13S C 0.601(2) 0.441(5) 0.498(3) 0.28(7) Uiso 0.50 1 d PD . .
C14S C 0.553(2) 0.457(3) 0.4799(17) 0.101(18) Uiso 0.50 1 d PD . .
C15S C 0.537(3) 0.376(4) 0.468(2) 0.29(8) Uiso 0.50 1 d PD . .
C16S C 0.557(3) 0.322(3) 0.497(2) 0.12(2) Uiso 0.50 1 d PD . .
O5S O -0.3411(18) -0.708(3) 0.0135(15) 0.138(17) Uiso 0.50 1 d PD D 1
C17S C -0.2987(17) -0.677(4) 0.031(2) 0.15(3) Uiso 0.50 1 d PD D 1
C18S C -0.301(2) -0.589(4) 0.024(3) 0.22(5) Uiso 0.50 1 d PD D 1
C19S C -0.348(3) -0.569(3) 0.019(2) 0.16(3) Uiso 0.50 1 d PD D 1
C20S C -0.3731(16) -0.637(4) 0.0028(19) 0.12(2) Uiso 0.50 1 d PD D 1
O6S O -0.2984(16) -0.895(3) 0.0395(13) 0.139(17) Uiso 0.50 1 d PD E 2
C21S C -0.282(2) -0.967(4) 0.0583(14) 0.11(2) Uiso 0.50 1 d PD E 2
C22S C -0.259(3) -1.010(4) 0.032(2) 0.22(5) Uiso 0.50 1 d PD E 2
C23S C -0.254(2) -0.952(5) 0.0025(19) 0.15(3) Uiso 0.50 1 d PD E 2
C24S C -0.290(2) -0.896(4) -0.0006(13) 0.12(2) Uiso 0.50 1 d PD E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu6 Te1 Cu1 108.79(7) . .
Cu6 Te1 Cu5 75.04(7) . .
Cu1 Te1 Cu5 60.87(6) . .
Cu6 Te1 Cu2 61.52(7) . .
Cu1 Te1 Cu2 61.13(6) . .
Cu5 Te1 Cu2 84.27(7) . .
Cu6 Te1 Cu4 62.49(7) . .
Cu1 Te1 Cu4 120.44(7) . .
Cu5 Te1 Cu4 60.13(6) . .
Cu2 Te1 Cu4 119.23(7) . .
Cu5 Te2 Cu3 108.78(8) 2_655 .
Cu5 Te2 Cu6 74.60(7) 2_655 .
Cu3 Te2 Cu6 61.21(7) . .
Cu5 Te2 Cu4 61.60(7) 2_655 2_655
Cu3 Te2 Cu4 61.18(7) . 2_655
Cu6 Te2 Cu4 84.35(7) . 2_655
Cu5 Te2 Cu2 61.50(6) 2_655 .
Cu3 Te2 Cu2 120.52(7) . .
Cu6 Te2 Cu2 59.77(6) . .
Cu4 Te2 Cu2 118.45(7) 2_655 .
Cu6 Te3 Cu3 94.35(7) . 2_655
Cu6 Te3 Cu3 59.61(6) . .
Cu3 Te3 Cu3 108.15(7) 2_655 .
Cu6 Te3 Cu4 60.48(6) . .
Cu3 Te3 Cu4 58.80(6) 2_655 .
Cu3 Te3 Cu4 116.76(7) . .
Cu6 Te3 Te3 87.75(5) . 2_655
Cu3 Te3 Te3 56.94(6) 2_655 2_655
Cu3 Te3 Te3 56.53(5) . 2_655
Cu4 Te3 Te3 103.42(5) . 2_655
Cu1 Te4 Cu1 107.71(7) 2_655 .
Cu1 Te4 Cu5 59.42(6) 2_655 2_655
Cu1 Te4 Cu5 94.31(7) . 2_655
Cu1 Te4 Cu2 116.03(7) 2_655 .
Cu1 Te4 Cu2 59.18(6) . .
Cu5 Te4 Cu2 59.97(6) 2_655 .
Cu1 Te4 Te4 56.62(5) 2_655 2_655
Cu1 Te4 Te4 56.56(6) . 2_655
Cu5 Te4 Te4 87.96(5) 2_655 2_655
Cu2 Te4 Te4 103.33(5) . 2_655
P1 Cu1 Te1 102.57(13) . .
P1 Cu1 Cu5 135.37(14) . .
Te1 Cu1 Cu5 59.92(7) . .
P1 Cu1 Te4 118.18(13) . 2_655
Te1 Cu1 Te4 120.26(8) . 2_655
Cu5 Cu1 Te4 60.36(6) . 2_655
P1 Cu1 Te4 127.55(14) . .
Te1 Cu1 Te4 119.49(8) . .
Cu5 Cu1 Te4 94.41(7) . .
Te4 Cu1 Te4 66.82(6) 2_655 .
P1 Cu1 Cu2 125.92(14) . .
Te1 Cu1 Cu2 61.08(6) . .
Cu5 Cu1 Cu2 83.77(8) . .
Te4 Cu1 Cu2 113.67(8) 2_655 .
Te4 Cu1 Cu2 62.48(6) . .
P2 Cu2 Cu6 128.59(15) . .
P2 Cu2 Te1 116.45(13) . .
Cu6 Cu2 Te1 56.78(6) . .
P2 Cu2 Cu1 114.62(13) . .
Cu6 Cu2 Cu1 102.47(9) . .
Te1 Cu2 Cu1 57.79(6) . .
P2 Cu2 Cu5 136.78(13) . 2_655
Cu6 Cu2 Cu5 71.05(8) . 2_655
Te1 Cu2 Cu5 106.35(8) . 2_655
Cu1 Cu2 Cu5 92.52(8) . 2_655
P2 Cu2 Te2 99.09(13) . .
Cu6 Cu2 Te2 57.67(6) . .
Te1 Cu2 Te2 114.18(8) . .
Cu1 Cu2 Te2 145.48(9) . .
Cu5 Cu2 Te2 55.70(6) 2_655 .
P2 Cu2 Te4 107.33(14) . .
Cu6 Cu2 Te4 122.44(9) . .
Te1 Cu2 Te4 112.60(7) . .
Cu1 Cu2 Te4 58.34(6) . .
Cu5 Cu2 Te4 58.02(6) 2_655 .
Te2 Cu2 Te4 105.88(7) . .
P3 Cu3 Te2 106.08(14) . .
P3 Cu3 Cu6 139.07(15) . .
Te2 Cu3 Cu6 60.04(7) . .
P3 Cu3 Te3 123.77(14) . 2_655
Te2 Cu3 Te3 119.82(8) . 2_655
Cu6 Cu3 Te3 93.69(8) . 2_655
P3 Cu3 Te3 116.99(14) . .
Te2 Cu3 Te3 119.85(8) . .
Cu6 Cu3 Te3 59.86(6) . .
Te3 Cu3 Te3 66.53(6) 2_655 .
P3 Cu3 Cu4 125.53(14) . 2_655
Te2 Cu3 Cu4 61.17(7) . 2_655
Cu6 Cu3 Cu4 83.77(8) . 2_655
Te3 Cu3 Cu4 63.03(7) 2_655 2_655
Te3 Cu3 Cu4 113.97(9) . 2_655
P4 Cu4 Te2 116.42(13) 2_655 2_655
P4 Cu4 Cu3 115.97(14) 2_655 2_655
Te2 Cu4 Cu3 57.65(6) 2_655 2_655
P4 Cu4 Cu5 127.37(14) 2_655 .
Te2 Cu4 Cu5 56.90(6) 2_655 .
Cu3 Cu4 Cu5 102.36(9) 2_655 .
P4 Cu4 Te1 98.52(13) 2_655 .
Te2 Cu4 Te1 114.33(8) 2_655 .
Cu3 Cu4 Te1 144.72(9) 2_655 .
Cu5 Cu4 Te1 57.63(6) . .
P4 Cu4 Cu6 137.18(14) 2_655 .
Te2 Cu4 Cu6 105.79(8) 2_655 .
Cu3 Cu4 Cu6 91.89(8) 2_655 .
Cu5 Cu4 Cu6 70.76(8) . .
Te1 Cu4 Cu6 55.39(6) . .
P4 Cu4 Te3 109.24(13) 2_655 .
Te2 Cu4 Te3 112.08(7) 2_655 .
Cu3 Cu4 Te3 58.16(6) 2_655 .
Cu5 Cu4 Te3 121.57(8) . .
Te1 Cu4 Te3 104.94(7) . .
Cu6 Cu4 Te3 57.30(6) . .
Te2 Cu5 Te1 123.49(8) 2_655 .
Te2 Cu5 Cu1 167.57(10) 2_655 .
Te1 Cu5 Cu1 59.20(6) . .
Te2 Cu5 Te4 115.27(8) 2_655 2_655
Te1 Cu5 Te4 119.40(8) . 2_655
Cu1 Cu5 Te4 60.22(6) . 2_655
Te2 Cu5 Cu4 61.50(7) 2_655 .
Te1 Cu5 Cu4 62.24(6) . .
Cu1 Cu5 Cu4 120.86(9) . .
Te4 Cu5 Cu4 170.68(10) 2_655 .
Te2 Cu5 Cu2 62.81(6) 2_655 2_655
Te1 Cu5 Cu2 162.69(10) . 2_655
Cu1 Cu5 Cu2 118.68(9) . 2_655
Te4 Cu5 Cu2 62.01(6) 2_655 2_655
Cu4 Cu5 Cu2 119.55(9) . 2_655
Te1 Cu6 Te2 123.93(9) . .
Te1 Cu6 Cu3 167.51(11) . .
Te2 Cu6 Cu3 58.74(6) . .
Te1 Cu6 Te3 114.80(8) . .
Te2 Cu6 Te3 119.23(8) . .
Cu3 Cu6 Te3 60.53(7) . .
Te1 Cu6 Cu2 61.70(7) . .
Te2 Cu6 Cu2 62.55(6) . .
Cu3 Cu6 Cu2 120.82(9) . .
Te3 Cu6 Cu2 170.65(10) . .
Te1 Cu6 Cu4 62.11(6) . .
Te2 Cu6 Cu4 163.51(10) . .
Cu3 Cu6 Cu4 119.24(10) . .
Te3 Cu6 Cu4 62.21(7) . .
Cu2 Cu6 Cu4 119.05(9) . .
C2 Fe1 C9 119.8(8) . .
C2 Fe1 C1 41.1(7) . .
C9 Fe1 C1 156.3(9) . .
C2 Fe1 C8 106.9(7) . .
C9 Fe1 C8 40.9(8) . .
C1 Fe1 C8 121.5(8) . .
C2 Fe1 C7 124.9(7) . .
C9 Fe1 C7 69.0(8) . .
C1 Fe1 C7 108.3(7) . .
C8 Fe1 C7 41.0(6) . .
C2 Fe1 C5 68.0(7) . .
C9 Fe1 C5 160.8(8) . .
C1 Fe1 C5 40.4(7) . .
C8 Fe1 C5 157.8(7) . .
C7 Fe1 C5 122.9(7) . .
C2 Fe1 C10 154.8(7) . .
C9 Fe1 C10 39.8(8) . .
C1 Fe1 C10 162.9(7) . .
C8 Fe1 C10 67.6(7) . .
C7 Fe1 C10 68.2(7) . .
C5 Fe1 C10 126.3(7) . .
C2 Fe1 C3 40.9(7) . .
C9 Fe1 C3 105.5(8) . .
C1 Fe1 C3 69.1(7) . .
C8 Fe1 C3 123.2(8) . .
C7 Fe1 C3 161.0(7) . .
C5 Fe1 C3 68.1(7) . .
C10 Fe1 C3 119.9(7) . .
C2 Fe1 C6 161.7(7) . .
C9 Fe1 C6 69.5(7) . .
C1 Fe1 C6 124.7(7) . .
C8 Fe1 C6 69.0(7) . .
C7 Fe1 C6 40.5(7) . .
C5 Fe1 C6 108.7(7) . .
C10 Fe1 C6 41.7(6) . .
C3 Fe1 C6 156.3(7) . .
C2 Fe1 C4 68.9(7) . .
C9 Fe1 C4 123.6(8) . .
C1 Fe1 C4 68.5(7) . .
C8 Fe1 C4 160.7(7) . .
C7 Fe1 C4 156.6(7) . .
C5 Fe1 C4 39.8(7) . .
C10 Fe1 C4 107.7(7) . .
C3 Fe1 C4 41.5(8) . .
C6 Fe1 C4 120.9(8) . .
C44 Fe2 C35 108.9(6) . .
C44 Fe2 C40 40.8(7) . .
C35 Fe2 C40 126.0(6) . .
C44 Fe2 C37 157.4(8) . .
C35 Fe2 C37 68.3(8) . .
C40 Fe2 C37 121.4(8) . .
C44 Fe2 C41 69.5(7) . .
C35 Fe2 C41 163.4(8) . .
C40 Fe2 C41 42.1(6) . .
C37 Fe2 C41 106.4(8) . .
C44 Fe2 C42 69.5(6) . .
C35 Fe2 C42 156.0(8) . .
C40 Fe2 C42 69.3(7) . .
C37 Fe2 C42 122.6(7) . .
C41 Fe2 C42 40.1(7) . .
C44 Fe2 C43 41.0(7) . .
C35 Fe2 C43 121.8(7) . .
C40 Fe2 C43 68.7(7) . .
C37 Fe2 C43 160.0(7) . .
C41 Fe2 C43 68.5(8) . .
C42 Fe2 C43 41.2(7) . .
C44 Fe2 C36 122.7(7) . .
C35 Fe2 C36 41.9(7) . .
C40 Fe2 C36 107.9(7) . .
C37 Fe2 C36 40.0(7) . .
C41 Fe2 C36 124.0(8) . .
C42 Fe2 C36 159.2(7) . .
C43 Fe2 C36 158.6(7) . .
C44 Fe2 C38 161.3(9) . .
C35 Fe2 C38 69.3(7) . .
C40 Fe2 C38 155.2(8) . .
C37 Fe2 C38 40.7(8) . .
C41 Fe2 C38 117.7(7) . .
C42 Fe2 C38 104.2(8) . .
C43 Fe2 C38 123.0(9) . .
C36 Fe2 C38 69.3(8) . .
C44 Fe2 C39 125.1(7) . .
C35 Fe2 C39 41.6(7) . .
C40 Fe2 C39 163.0(7) . .
C37 Fe2 C39 68.7(8) . .
C41 Fe2 C39 153.0(7) . .
C42 Fe2 C39 118.5(7) . .
C43 Fe2 C39 106.5(8) . .
C36 Fe2 C39 70.3(8) . .
C38 Fe2 C39 41.2(8) . .
C1 P1 C11 100.0(9) . .
C1 P1 C17 102.5(8) . .
C11 P1 C17 104.3(8) . .
C1 P1 Cu1 116.9(6) . .
C11 P1 Cu1 122.6(5) . .
C17 P1 Cu1 108.2(6) . .
C6 P2 C29 101.5(8) . .
C6 P2 C23 106.7(11) . .
C29 P2 C23 99.7(11) . .
C6 P2 C23A 98.1(11) . .
C29 P2 C23A 104.5(11) . .
C23 P2 C23A 9.0(14) . .
C6 P2 Cu2 118.7(6) . .
C29 P2 Cu2 118.5(6) . .
C23 P2 Cu2 109.5(11) . .
C23A P2 Cu2 112.6(10) . .
C51A P3 C35 102.6(12) . .
C51A P3 C45A 105.3(15) . .
C35 P3 C45A 100.4(11) . .
C51A P3 C45 97.9(14) . .
C35 P3 C45 101.1(10) . .
C45A P3 C45 7.5(16) . .
C51A P3 C51 6.7(13) . .
C35 P3 C51 104.4(11) . .
C45A P3 C51 111.0(14) . .
C45 P3 C51 103.7(13) . .
C51A P3 Cu3 122.6(10) . .
C35 P3 Cu3 116.2(6) . .
C45A P3 Cu3 107.1(11) . .
C45 P3 Cu3 113.0(9) . .
C51 P3 Cu3 116.6(8) . .
C57A P4 C40 107.4(11) . .
C57A P4 C63 98.8(11) . .
C40 P4 C63 100.4(8) . .
C57A P4 C57 9.0(13) . .
C40 P4 C57 102.3(10) . .
C63 P4 C57 107.3(10) . .
C57A P4 Cu4 110.5(10) . 2_655
C40 P4 Cu4 117.5(5) . 2_655
C63 P4 Cu4 120.0(6) . 2_655
C57 P4 Cu4 107.6(9) . 2_655
C5 C1 C2 106.8(15) . .
C5 C1 P1 125.6(15) . .
C2 C1 P1 127.5(15) . .
C5 C1 Fe1 70.1(10) . .
C2 C1 Fe1 69.1(10) . .
P1 C1 Fe1 128.6(9) . .
C3 C2 C1 108.8(16) . .
C3 C2 Fe1 70.5(10) . .
C1 C2 Fe1 69.8(9) . .
C3 C2 H2A 125.6 . .
C1 C2 H2A 125.6 . .
Fe1 C2 H2A 125.7 . .
C2 C3 C4 107.1(15) . .
C2 C3 Fe1 68.6(9) . .
C4 C3 Fe1 70.1(10) . .
C2 C3 H3A 126.5 . .
C4 C3 H3A 126.5 . .
Fe1 C3 H3A 126.4 . .
C5 C4 C3 106.4(16) . .
C5 C4 Fe1 68.9(10) . .
C3 C4 Fe1 68.4(10) . .
C5 C4 H4A 126.8 . .
C3 C4 H4A 126.8 . .
Fe1 C4 H4A 127.4 . .
C4 C5 C1 111.0(16) . .
C4 C5 Fe1 71.3(11) . .
C1 C5 Fe1 69.5(10) . .
C4 C5 H5A 124.5 . .
C1 C5 H5A 124.5 . .
Fe1 C5 H5A 126.3 . .
C7 C6 C10 104.9(15) . .
C7 C6 P2 125.9(12) . .
C10 C6 P2 129.2(14) . .
C7 C6 Fe1 68.6(9) . .
C10 C6 Fe1 68.3(9) . .
P2 C6 Fe1 127.3(9) . .
C6 C7 C8 109.4(15) . .
C6 C7 Fe1 70.8(9) . .
C8 C7 Fe1 69.5(10) . .
C6 C7 H7A 125.3 . .
C8 C7 H7A 125.3 . .
Fe1 C7 H7A 125.9 . .
C9 C8 C7 107.9(17) . .
C9 C8 Fe1 69.2(11) . .
C7 C8 Fe1 69.5(10) . .
C9 C8 H8A 126.1 . .
C7 C8 H8A 126.1 . .
Fe1 C8 H8A 126.8 . .
C10 C9 C8 108.0(17) . .
C10 C9 Fe1 70.7(11) . .
C8 C9 Fe1 69.9(10) . .
C10 C9 H9A 126.0 . .
C8 C9 H9A 126.0 . .
Fe1 C9 H9A 124.9 . .
C9 C10 C6 109.8(17) . .
C9 C10 Fe1 69.4(11) . .
C6 C10 Fe1 70.0(10) . .
C9 C10 H10A 125.1 . .
C6 C10 H10A 125.1 . .
Fe1 C10 H10A 127.1 . .
C16 C11 C12 121.3(16) . .
C16 C11 P1 124.0(13) . .
C12 C11 P1 114.7(12) . .
C13 C12 C11 115.5(16) . .
C13 C12 H12A 122.3 . .
C11 C12 H12A 122.3 . .
C14 C13 C12 123.3(19) . .
C14 C13 H13A 118.4 . .
C12 C13 H13A 118.4 . .
C13 C14 C15 117.1(17) . .
C13 C14 H14A 121.4 . .
C15 C14 H14A 121.4 . .
C16 C15 C14 122.6(17) . .
C16 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
C15 C16 C11 120.3(17) . .
C15 C16 H16A 119.9 . .
C11 C16 H16A 119.9 . .
C18 C17 C22 118.7(17) . .
C18 C17 P1 119.4(14) . .
C22 C17 P1 121.9(14) . .
C17 C18 C19 120.2(19) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 121(2) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C21 C20 C19 120.1(19) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C20 C21 C22 120.6(19) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C21 C22 C17 119.5(19) . .
C21 C22 H22A 120.2 . .
C17 C22 H22A 120.2 . .
C24 C23 C28 120.0 . .
C24 C23 P2 122.8(15) . .
C28 C23 P2 116.9(15) . .
C25 C24 C23 120.0 . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 H28A 120.0 . .
C23 C28 H28A 120.0 . .
C24A C23A C28A 120.0 . .
C24A C23A P2 118.2(14) . .
C28A C23A P2 121.2(14) . .
C23A C24A C25A 120.0 . .
C23A C24A H24B 120.0 . .
C25A C24A H24B 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25B 120.0 . .
C26A C25A H25B 120.0 . .
C27A C26A C25A 120.0 . .
C27A C26A H26B 120.0 . .
C25A C26A H26B 120.0 . .
C26A C27A C28A 120.0 . .
C26A C27A H27B 120.0 . .
C28A C27A H27B 120.0 . .
C27A C28A C23A 120.0 . .
C27A C28A H28B 120.0 . .
C23A C28A H28B 120.0 . .
C34 C29 C30 119.1(16) . .
C34 C29 P2 121.5(15) . .
C30 C29 P2 119.3(12) . .
C29 C30 C31 121.5(17) . .
C29 C30 H30A 119.2 . .
C31 C30 H30A 119.2 . .
C32 C31 C30 118.2(19) . .
C32 C31 H31A 120.9 . .
C30 C31 H31A 120.9 . .
C31 C32 C33 120.6(16) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
C34 C33 C32 120.7(18) . .
C34 C33 H33A 119.7 . .
C32 C33 H33A 119.7 . .
C33 C34 C29 119.8(19) . .
C33 C34 H34A 120.1 . .
C29 C34 H34A 120.1 . .
C39 C35 C36 109.0(15) . .
C39 C35 P3 126.9(15) . .
C36 C35 P3 123.8(13) . .
C39 C35 Fe2 70.8(10) . .
C36 C35 Fe2 69.7(9) . .
P3 C35 Fe2 129.8(9) . .
C37 C36 C35 106.0(16) . .
C37 C36 Fe2 69.6(11) . .
C35 C36 Fe2 68.4(9) . .
C37 C36 H36A 127.0 . .
C35 C36 H36A 127.0 . .
Fe2 C36 H36A 126.6 . .
C36 C37 C38 111.3(18) . .
C36 C37 Fe2 70.4(10) . .
C38 C37 Fe2 70.2(12) . .
C36 C37 H37A 124.3 . .
C38 C37 H37A 124.3 . .
Fe2 C37 H37A 126.8 . .
C37 C38 C39 107.7(17) . .
C37 C38 Fe2 69.1(11) . .
C39 C38 Fe2 70.2(10) . .
C37 C38 H38A 126.2 . .
C39 C38 H38A 126.2 . .
Fe2 C38 H38A 126.0 . .
C38 C39 C35 105.9(18) . .
C38 C39 Fe2 68.6(11) . .
C35 C39 Fe2 67.6(10) . .
C38 C39 H39A 127.1 . .
C35 C39 H39A 127.1 . .
Fe2 C39 H39A 128.3 . .
C44 C40 C41 107.6(15) . .
C44 C40 P4 125.6(12) . .
C41 C40 P4 126.8(14) . .
C44 C40 Fe2 69.4(10) . .
C41 C40 Fe2 69.4(10) . .
P4 C40 Fe2 125.6(8) . .
C42 C41 C40 107.9(16) . .
C42 C41 Fe2 69.9(11) . .
C40 C41 Fe2 68.5(9) . .
C42 C41 H41A 126.1 . .
C40 C41 H41A 126.1 . .
Fe2 C41 H41A 127.1 . .
C41 C42 C43 108.1(15) . .
C41 C42 Fe2 69.9(10) . .
C43 C42 Fe2 69.4(10) . .
C41 C42 H42A 126.0 . .
C43 C42 H42A 126.0 . .
Fe2 C42 H42A 126.3 . .
C44 C43 C42 108.2(17) . .
C44 C43 Fe2 68.8(11) . .
C42 C43 Fe2 69.4(11) . .
C44 C43 H43A 125.9 . .
C42 C43 H43A 125.9 . .
Fe2 C43 H43A 127.5 . .
C40 C44 C43 108.3(14) . .
C40 C44 Fe2 69.8(9) . .
C43 C44 Fe2 70.2(10) . .
C40 C44 H44A 125.9 . .
C43 C44 H44A 125.9 . .
Fe2 C44 H44A 125.7 . .
C46 C45 C50 120.0 . .
C46 C45 P3 121.1(15) . .
C50 C45 P3 118.8(16) . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49A 120.0 . .
C48 C49 H49A 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 H50A 120.0 . .
C45 C50 H50A 120.0 . .
C46A C45A C50A 120.0 . .
C46A C45A P3 124.6(17) . .
C50A C45A P3 115.4(17) . .
C47A C46A C45A 120.0 . .
C47A C46A H46B 120.0 . .
C45A C46A H46B 120.0 . .
C48A C47A C46A 120.0 . .
C48A C47A H47B 120.0 . .
C46A C47A H47B 120.0 . .
C47A C48A C49A 120.0 . .
C47A C48A H48B 120.0 . .
C49A C48A H48B 120.0 . .
C50A C49A C48A 120.0 . .
C50A C49A H49B 120.0 . .
C48A C49A H49B 120.0 . .
C49A C50A C45A 120.0 . .
C49A C50A H50B 120.0 . .
C45A C50A H50B 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 P3 122.3(13) . .
C56 C51 P3 117.5(13) . .
C51 C52 C53 120.0 . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56A 120.0 . .
C51 C56 H56A 120.0 . .
C52A C51A C56A 120.0 . .
C52A C51A P3 122.5(15) . .
C56A C51A P3 117.5(15) . .
C53A C52A C51A 120.0 . .
C53A C52A H52B 120.0 . .
C51A C52A H52B 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H53B 120.0 . .
C54A C53A H53B 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54B 120.0 . .
C53A C54A H54B 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A H55B 120.0 . .
C54A C55A H55B 120.0 . .
C55A C56A C51A 120.0 . .
C55A C56A H56B 120.0 . .
C51A C56A H56B 120.0 . .
C58 C57 C62 120.0 . .
C58 C57 P4 119.9(14) . .
C62 C57 P4 119.6(14) . .
C57 C58 C59 120.0 . .
C57 C58 H58A 120.0 . .
C59 C58 H58A 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59A 120.0 . .
C58 C59 H59A 120.0 . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C61 C62 C57 120.0 . .
C61 C62 H62A 120.0 . .
C57 C62 H62A 120.0 . .
C58A C57A C62A 120.0 . .
C58A C57A P4 117.3(15) . .
C62A C57A P4 122.4(15) . .
C57A C58A C59A 120.0 . .
C57A C58A H58B 120.0 . .
C59A C58A H58B 120.0 . .
C60A C59A C58A 120.0 . .
C60A C59A H59B 120.0 . .
C58A C59A H59B 120.0 . .
C61A C60A C59A 120.0 . .
C61A C60A H60B 120.0 . .
C59A C60A H60B 120.0 . .
C62A C61A C60A 120.0 . .
C62A C61A H61B 120.0 . .
C60A C61A H61B 120.0 . .
C61A C62A C57A 120.0 . .
C61A C62A H62B 120.0 . .
C57A C62A H62B 120.0 . .
C64 C63 C68 117.6(15) . .
C64 C63 P4 123.7(14) . .
C68 C63 P4 118.7(12) . .
C65 C64 C63 121.0(17) . .
C65 C64 H64A 119.5 . .
C63 C64 H64A 119.5 . .
C66 C65 C64 120.3(17) . .
C66 C65 H65A 119.9 . .
C64 C65 H65A 119.9 . .
C67 C66 C65 119.4(17) . .
C67 C66 H66A 120.3 . .
C65 C66 H66A 120.3 . .
C66 C67 C68 122.2(18) . .
C66 C67 H67A 118.9 . .
C68 C67 H67A 118.9 . .
C67 C68 C63 119.3(15) . .
C67 C68 H68A 120.3 . .
C63 C68 H68A 120.3 . .
C1S O1S C4S 110(2) . .
O1S C1S C2S 106(2) . .
C3S C2S C1S 106(2) . .
C4S C3S C2S 110(2) . .
C3S C4S O1S 105(2) . .
C5S O2S C8S 109(2) . .
O2S C5S C6S 105(2) . .
C7S C6S C5S 106(3) . .
C8S C7S C6S 107(3) . .
C7S C8S O2S 101(2) . .
C9S O3S C12S 110(2) . .
O3S C9S C10S 103(3) . .
C11S C10S C9S 104(3) . .
C12S C11S C10S 109(3) . .
C11S C12S O3S 103(2) . .
C13S O4S C16S 110(2) . .
O4S C13S C14S 104(3) . .
C15S C14S C13S 102(3) . .
C16S C15S C14S 106(3) . .
C15S C16S O4S 102(3) . .
C17S O5S C20S 109(2) . .
O5S C17S C18S 106(3) . .
C19S C18S C17S 105(3) . .
C20S C19S C18S 108(3) . .
C19S C20S O5S 104(2) . .
C21S O6S C24S 109(2) . .
O6S C21S C22S 106(3) . .
C23S C22S C21S 106(3) . .
C24S C23S C22S 107(3) . .
C23S C24S O6S 103(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Cu6 2.535(2) .
Te1 Cu1 2.580(2) .
Te1 Cu5 2.599(2) .
Te1 Cu2 2.669(2) .
Te1 Cu4 2.723(2) .
Te2 Cu5 2.541(2) 2_655
Te2 Cu3 2.570(2) .
Te2 Cu6 2.605(2) .
Te2 Cu4 2.666(2) 2_655
Te2 Cu2 2.736(2) .
Te3 Cu6 2.642(2) .
Te3 Cu3 2.648(2) 2_655
Te3 Cu3 2.660(2) .
Te3 Cu4 2.778(2) .
Te3 Te3 2.911(2) 2_655
Te4 Cu1 2.645(2) 2_655
Te4 Cu1 2.646(2) .
Te4 Cu5 2.648(2) 2_655
Te4 Cu2 2.757(2) .
Te4 Te4 2.913(2) 2_655
Cu1 P1 2.254(4) .
Cu1 Cu5 2.623(3) .
Cu1 Te4 2.645(2) 2_655
Cu1 Cu2 2.670(3) .
Cu2 P2 2.282(4) .
Cu2 Cu6 2.664(3) .
Cu2 Cu5 2.703(3) 2_655
Cu3 P3 2.265(5) .
Cu3 Cu6 2.635(3) .
Cu3 Te3 2.648(2) 2_655
Cu3 Cu4 2.666(3) 2_655
Cu4 P4 2.297(4) 2_655
Cu4 Te2 2.666(2) 2_655
Cu4 Cu3 2.666(3) 2_655
Cu4 Cu5 2.668(3) .
Cu4 Cu6 2.732(3) .
Cu5 Te2 2.541(2) 2_655
Cu5 Te4 2.648(2) 2_655
Cu5 Cu2 2.703(3) 2_655
Fe1 C2 2.028(17) .
Fe1 C9 2.034(19) .
Fe1 C1 2.038(17) .
Fe1 C8 2.045(18) .
Fe1 C7 2.045(16) .
Fe1 C5 2.046(18) .
Fe1 C10 2.051(18) .
Fe1 C3 2.054(17) .
Fe1 C6 2.074(17) .
Fe1 C4 2.077(18) .
Fe2 C44 2.026(17) .
Fe2 C35 2.030(17) .
Fe2 C40 2.031(17) .
Fe2 C37 2.04(2) .
Fe2 C41 2.045(18) .
Fe2 C42 2.045(16) .
Fe2 C43 2.04(2) .
Fe2 C36 2.048(16) .
Fe2 C38 2.051(19) .
Fe2 C39 2.07(2) .
P1 C1 1.802(17) .
P1 C11 1.830(16) .
P1 C17 1.842(18) .
P2 C6 1.789(18) .
P2 C29 1.831(17) .
P2 C23 1.85(2) .
P2 C23A 1.854(19) .
P3 C51A 1.74(2) .
P3 C35 1.818(18) .
P3 C45A 1.83(2) .
P3 C45 1.84(2) .
P3 C51 1.970(19) .
P4 C57A 1.807(19) .
P4 C40 1.816(17) .
P4 C63 1.822(17) .
P4 C57 1.857(17) .
P4 Cu4 2.297(4) 2_655
C1 C5 1.41(3) .
C1 C2 1.43(2) .
C2 C3 1.43(2) .
C2 H2A 0.9500 .
C3 C4 1.46(3) .
C3 H3A 0.9500 .
C4 C5 1.40(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.43(2) .
C6 C10 1.47(2) .
C7 C8 1.43(2) .
C7 H7A 0.9500 .
C8 C9 1.43(3) .
C8 H8A 0.9500 .
C9 C10 1.39(3) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C16 1.41(2) .
C11 C12 1.43(3) .
C12 C13 1.41(3) .
C12 H12A 0.9500 .
C13 C14 1.40(3) .
C13 H13A 0.9500 .
C14 C15 1.41(3) .
C14 H14A 0.9500 .
C15 C16 1.33(2) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.36(2) .
C17 C22 1.42(2) .
C18 C19 1.40(3) .
C18 H18A 0.9500 .
C19 C20 1.37(3) .
C19 H19A 0.9500 .
C20 C21 1.34(3) .
C20 H20A 0.9500 .
C21 C22 1.41(3) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C23A C24A 1.3900 .
C23A C28A 1.3900 .
C24A C25A 1.3900 .
C24A H24B 0.9500 .
C25A C26A 1.3900 .
C25A H25B 0.9500 .
C26A C27A 1.3900 .
C26A H26B 0.9500 .
C27A C28A 1.3900 .
C27A H27B 0.9500 .
C28A H28B 0.9500 .
C29 C34 1.40(2) .
C29 C30 1.40(2) .
C30 C31 1.41(2) .
C30 H30A 0.9500 .
C31 C32 1.39(3) .
C31 H31A 0.9500 .
C32 C33 1.41(3) .
C32 H32A 0.9500 .
C33 C34 1.38(3) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C39 1.46(3) .
C35 C36 1.46(3) .
C36 C37 1.40(2) .
C36 H36A 0.9500 .
C37 C38 1.42(3) .
C37 H37A 0.9500 .
C38 C39 1.45(3) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C44 1.41(2) .
C40 C41 1.46(2) .
C41 C42 1.40(3) .
C41 H41A 0.9500 .
C42 C43 1.44(2) .
C42 H42A 0.9500 .
C43 C44 1.42(3) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 C48 1.3900 .
C47 H47A 0.9500 .
C48 C49 1.3900 .
C48 H48A 0.9500 .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C45A C46A 1.3900 .
C45A C50A 1.3900 .
C46A C47A 1.3900 .
C46A H46B 0.9500 .
C47A C48A 1.3900 .
C47A H47B 0.9500 .
C48A C49A 1.3900 .
C48A H48B 0.9500 .
C49A C50A 1.3900 .
C49A H49B 0.9500 .
C50A H50B 0.9500 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 C54 1.3900 .
C53 H53A 0.9500 .
C54 C55 1.3900 .
C54 H54A 0.9500 .
C55 C56 1.3900 .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52B 0.9500 .
C53A C54A 1.3900 .
C53A H53B 0.9500 .
C54A C55A 1.3900 .
C54A H54B 0.9500 .
C55A C56A 1.3900 .
C55A H55B 0.9500 .
C56A H56B 0.9500 .
C57 C58 1.3900 .
C57 C62 1.3900 .
C58 C59 1.3900 .
C58 H58A 0.9500 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 C62 1.3900 .
C61 H61A 0.9500 .
C62 H62A 0.9500 .
C57A C58A 1.3900 .
C57A C62A 1.3900 .
C58A C59A 1.3900 .
C58A H58B 0.9500 .
C59A C60A 1.3900 .
C59A H59B 0.9500 .
C60A C61A 1.3900 .
C60A H60B 0.9500 .
C61A C62A 1.3900 .
C61A H61B 0.9500 .
C62A H62B 0.9500 .
C63 C64 1.40(2) .
C63 C68 1.42(2) .
C64 C65 1.40(3) .
C64 H64A 0.9500 .
C65 C66 1.37(3) .
C65 H65A 0.9500 .
C66 C67 1.37(3) .
C66 H66A 0.9500 .
C67 C68 1.39(2) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
O1S C1S 1.41(3) .
O1S C4S 1.49(3) .
C1S C2S 1.48(3) .
C2S C3S 1.46(3) .
C3S C4S 1.42(3) .
O2S C5S 1.40(3) .
O2S C8S 1.53(3) .
C5S C6S 1.49(3) .
C6S C7S 1.45(3) .
C7S C8S 1.42(3) .
O3S C9S 1.41(3) .
O3S C12S 1.51(3) .
C9S C10S 1.50(4) .
C10S C11S 1.46(4) .
C11S C12S 1.42(3) .
O4S C13S 1.41(3) .
O4S C16S 1.52(3) .
C13S C14S 1.49(4) .
C14S C15S 1.46(4) .
C15S C16S 1.42(3) .
O5S C17S 1.41(3) .
O5S C20S 1.51(3) .
C17S C18S 1.49(4) .
C18S C19S 1.46(4) .
C19S C20S 1.42(3) .
O6S C21S 1.41(3) .
O6S C24S 1.51(3) .
C21S C22S 1.48(4) .
C22S C23S 1.46(4) .
C23S C24S 1.42(3) .
