#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:47:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180316 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/30/7153062.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_7153062
loop_
_publ_author_name
'Trivedi, Manoj'
'Singh, Gurmeet'
'Kumar, Abhinav'
'Rath, Nigam P.'
_publ_section_title
;
 A thiocyanato-bridged copper(i) cubane complex and its application in
 palladium-catalyzed Sonogashira coupling of aryl halides.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12849
_journal_page_last               12852
_journal_paper_doi               10.1039/c3dt51196k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H88 Cu4 Fe2 N4 P4 S4'
_chemical_formula_sum            'C56 H88 Cu4 Fe2 N4 P4 S4'
_chemical_formula_weight         1435.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   32.8531(4)
_cell_length_b                   32.0553(6)
_cell_length_c                   21.0880(3)
_cell_measurement_reflns_used    7434
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5154
_cell_measurement_theta_min      3.0232
_cell_volume                     22208.1(6)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'X-calibur S oxford'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77920
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.031
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.7111
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Needle
_exptl_crystal_F_000             8928
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 5557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.018(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         19194
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+14.4095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                14411
_reflns_number_total             19194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51196k.txt
_cod_data_source_block           Complex-1a_sq_s
_cod_depositor_comments
;
   The original value of the _space_group_name_Hall data value in the
   original file was 'A 2 -2ac'. This contradicts the value given by
   authors in _symmetry_space_group_name_Hall, and the value computed
   by http://cci.lbl.gov/cctbx/explore_symmetry.html. Therefore, the
   value of _space_group_name_Hall was changed to 'A 2 -2ab'. The
   original value is retained in the _cod_original_sg_symbol_Hall data
   item.

   Saulius Gra\<zulis
   2013-08-28
;
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7153062
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.711
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.92501(4) 0.82490(4) 0.78807(6) 0.0579(3) Uani 1 1 d . . .
Cu2 Cu 0.86236(4) 0.78561(4) 0.69189(7) 0.0678(4) Uani 1 1 d . . .
Cu3 Cu 0.77522(4) 0.88309(4) 0.83344(7) 0.0625(4) Uani 1 1 d . U .
Cu4 Cu 0.81838(4) 0.94548(4) 0.73701(6) 0.0542(3) Uani 1 1 d . U .
Cu5 Cu 0.54704(4) 0.98694(4) 0.65902(5) 0.0499(3) Uani 1 1 d . U .
Cu6 Cu 0.48553(3) 0.95388(4) 0.88936(5) 0.0468(3) Uani 1 1 d . U .
Fe1 Fe 0.5000 1.0000 1.09219(8) 0.0423(5) Uani 1 2 d S T P
Fe2 Fe 0.5000 1.0000 0.45757(8) 0.0421(4) Uani 1 2 d S T P
Fe3 Fe 0.71337(4) 1.00804(5) 0.84133(6) 0.0499(4) Uani 1 1 d . . .
Fe4 Fe 0.97893(5) 0.70944(5) 0.69961(7) 0.0603(4) Uani 1 1 d . . .
S1 S 0.91428(8) 0.84570(8) 0.67782(12) 0.0542(6) Uani 1 1 d . . .
S2 S 0.86765(9) 0.77502(9) 0.80560(14) 0.0633(7) Uani 1 1 d . . .
S3 S 0.76581(8) 0.89020(9) 0.71710(13) 0.0574(7) Uani 1 1 d . U .
S4 S 0.83596(7) 0.93044(8) 0.84764(11) 0.0496(6) Uani 1 1 d . U .
S5 S 0.51929(7) 1.05672(8) 0.66828(10) 0.0444(6) Uani 1 1 d . U .
S6 S 0.55595(7) 0.98124(8) 0.88006(10) 0.0417(5) Uani 1 1 d . U .
P1 P 0.98518(8) 0.79602(8) 0.80880(12) 0.0498(6) Uani 1 1 d . . .
P2 P 0.87660(9) 0.72660(9) 0.64081(13) 0.0562(7) Uani 1 1 d . . .
P3 P 0.79604(7) 1.01119(8) 0.72768(12) 0.0438(6) Uani 1 1 d . . .
P4 P 0.71996(7) 0.89951(9) 0.88869(12) 0.0485(6) Uani 1 1 d . . .
P5 P 0.58006(7) 0.97400(8) 0.56882(10) 0.0383(5) Uani 1 1 d . . .
P6 P 0.47633(6) 0.91830(8) 0.97910(11) 0.0370(5) Uani 1 1 d . . .
N1 N 0.8649(2) 0.9163(3) 0.6930(4) 0.050(2) Uani 1 1 d . . .
N2 N 0.8052(3) 0.8301(3) 0.8412(4) 0.062(2) Uani 1 1 d . . .
N3 N 0.7943(3) 0.8494(3) 0.6955(5) 0.073(3) Uani 1 1 d . U .
N4 N 0.8748(3) 0.8969(3) 0.8389(4) 0.060(2) Uani 1 1 d . U .
N5 N 0.5219(2) 1.0659(2) 0.8006(4) 0.0433(18) Uani 1 1 d . . .
N6 N 0.5659(2) 0.9779(2) 0.7473(4) 0.0451(19) Uani 1 1 d . . .
C1 C 0.8855(3) 0.8871(3) 0.6863(4) 0.043(2) Uani 1 1 d . . .
C2 C 0.8309(3) 0.8076(3) 0.8274(5) 0.054(3) Uani 1 1 d . . .
C3 C 0.8144(3) 0.8210(3) 0.6820(4) 0.046(2) Uani 1 1 d . U .
C4 C 0.9010(2) 0.8733(3) 0.8318(4) 0.0338(19) Uani 1 1 d . U .
C5 C 1.0283(3) 0.8269(3) 0.7751(5) 0.059(3) Uani 1 1 d . . .
C6 C 1.0282(3) 0.8202(4) 0.7022(5) 0.073(3) Uani 1 1 d . . .
H6A H 1.0382 0.7921 0.6925 0.109 Uiso 1 1 calc R U .
H6B H 1.0459 0.8409 0.6821 0.109 Uiso 1 1 calc R U .
H6C H 1.0004 0.8233 0.6859 0.109 Uiso 1 1 calc R U .
C7 C 1.0711(3) 0.8185(4) 0.8028(6) 0.089(4) Uani 1 1 d . . .
H7A H 1.0707 0.8232 0.8487 0.134 Uiso 1 1 calc R U .
H7B H 1.0908 0.8374 0.7830 0.134 Uiso 1 1 calc R U .
H7C H 1.0789 0.7895 0.7941 0.134 Uiso 1 1 calc R U .
C8 C 1.0185(4) 0.8742(3) 0.7835(6) 0.075(3) Uani 1 1 d . . .
H8A H 1.0398 0.8908 0.7629 0.112 Uiso 1 1 calc R U .
H8B H 1.0176 0.8810 0.8288 0.112 Uiso 1 1 calc R U .
H8C H 0.9921 0.8805 0.7641 0.112 Uiso 1 1 calc R U .
C9 C 0.9921(4) 0.7893(3) 0.8977(5) 0.062(3) Uani 1 1 d . U .
C10 C 1.0279(4) 0.7602(4) 0.9149(6) 0.096(5) Uani 1 1 d . U .
H10A H 1.0241 0.7332 0.8941 0.144 Uiso 1 1 calc R U .
H10B H 1.0287 0.7563 0.9610 0.144 Uiso 1 1 calc R U .
H10C H 1.0535 0.7728 0.9006 0.144 Uiso 1 1 calc R U .
C11 C 0.9997(4) 0.8318(4) 0.9283(5) 0.084(4) Uani 1 1 d . . .
H11A H 0.9967 0.8295 0.9744 0.127 Uiso 1 1 calc R U .
H11B H 0.9800 0.8521 0.9119 0.127 Uiso 1 1 calc R U .
H11C H 1.0274 0.8412 0.9182 0.127 Uiso 1 1 calc R U .
C12 C 0.9526(4) 0.7708(4) 0.9241(5) 0.080(4) Uani 1 1 d . . .
H12A H 0.9299 0.7895 0.9147 0.120 Uiso 1 1 calc R U .
H12B H 0.9551 0.7674 0.9702 0.120 Uiso 1 1 calc R U .
H12C H 0.9477 0.7435 0.9045 0.120 Uiso 1 1 calc R U .
C13 C 0.8642(3) 0.7320(3) 0.5537(5) 0.061(3) Uani 1 1 d . . .
C14 C 0.8821(3) 0.7732(4) 0.5324(5) 0.069(3) Uani 1 1 d . . .
H14A H 0.8701 0.7959 0.5572 0.104 Uiso 1 1 calc R U .
H14B H 0.8763 0.7775 0.4873 0.104 Uiso 1 1 calc R U .
H14C H 0.9117 0.7728 0.5390 0.104 Uiso 1 1 calc R U .
C15 C 0.8188(3) 0.7349(5) 0.5432(7) 0.103(5) Uani 1 1 d . . .
H15A H 0.8134 0.7419 0.4987 0.154 Uiso 1 1 calc R U .
H15B H 0.8074 0.7567 0.5706 0.154 Uiso 1 1 calc R U .
H15C H 0.8060 0.7081 0.5534 0.154 Uiso 1 1 calc R U .
C16 C 0.8815(4) 0.6973(4) 0.5105(6) 0.081(4) Uani 1 1 d . . .
H16A H 0.8750 0.7037 0.4662 0.122 Uiso 1 1 calc R U .
H16B H 0.8693 0.6705 0.5221 0.122 Uiso 1 1 calc R U .
H16C H 0.9111 0.6958 0.5157 0.122 Uiso 1 1 calc R U .
C17 C 0.8487(4) 0.6802(4) 0.6747(6) 0.077(4) Uani 1 1 d . . .
C18 C 0.8050(4) 0.6948(4) 0.6919(8) 0.107(5) Uani 1 1 d . . .
H18A H 0.8063 0.7224 0.7118 0.160 Uiso 1 1 calc R U .
H18B H 0.7927 0.6748 0.7214 0.160 Uiso 1 1 calc R U .
H18C H 0.7886 0.6964 0.6532 0.160 Uiso 1 1 calc R U .
C19 C 0.8448(5) 0.6419(4) 0.6318(7) 0.109(5) Uani 1 1 d . . .
H19A H 0.8371 0.6176 0.6575 0.163 Uiso 1 1 calc R U .
H19B H 0.8709 0.6365 0.6109 0.163 Uiso 1 1 calc R U .
H19C H 0.8238 0.6470 0.5997 0.163 Uiso 1 1 calc R U .
C20 C 0.8697(5) 0.6673(4) 0.7345(7) 0.101(5) Uani 1 1 d . . .
H20A H 0.8958 0.6541 0.7241 0.151 Uiso 1 1 calc R U .
H20B H 0.8526 0.6475 0.7577 0.151 Uiso 1 1 calc R U .
H20C H 0.8746 0.6920 0.7610 0.151 Uiso 1 1 calc R U .
C21 C 0.9917(3) 0.7429(3) 0.7823(5) 0.056(3) Uani 1 1 d . . .
C22 C 0.9601(4) 0.7126(3) 0.7920(5) 0.068(3) Uani 1 1 d . . .
H22 H 0.9330 0.7183 0.8053 0.082 Uiso 1 1 calc R U .
C23 C 0.9766(5) 0.6720(4) 0.7781(6) 0.085(4) Uani 1 1 d . . .
H23 H 0.9623 0.6464 0.7814 0.103 Uiso 1 1 calc R U .
C24 C 1.0168(5) 0.6763(4) 0.7593(6) 0.088(5) Uani 1 1 d . U .
H24 H 1.0345 0.6542 0.7476 0.106 Uiso 1 1 calc R U .
C25 C 1.0270(4) 0.7189(4) 0.7603(5) 0.078(4) Uani 1 1 d . . .
H25 H 1.0527 0.7302 0.7486 0.093 Uiso 1 1 calc R U .
C26 C 0.9300(3) 0.7150(3) 0.6368(5) 0.054(3) Uani 1 1 d . . .
C27 C 0.9593(3) 0.7469(4) 0.6273(4) 0.056(3) Uani 1 1 d . . .
H27 H 0.9541 0.7759 0.6304 0.067 Uiso 1 1 calc R U .
C28 C 0.9976(3) 0.7287(5) 0.6125(5) 0.070(3) Uani 1 1 d . . .
H28 H 1.0221 0.7433 0.6037 0.084 Uiso 1 1 calc R U .
C29 C 0.9928(4) 0.6847(5) 0.6131(5) 0.079(4) Uani 1 1 d . . .
H29 H 1.0135 0.6647 0.6047 0.094 Uiso 1 1 calc R U .
C30 C 0.9521(4) 0.6757(4) 0.6282(5) 0.072(4) Uani 1 1 d . . .
H30 H 0.9408 0.6486 0.6321 0.087 Uiso 1 1 calc R U .
C31 C 0.8320(3) 1.0496(3) 0.7674(5) 0.056(3) Uani 1 1 d . . .
C32 C 0.8252(3) 1.0473(4) 0.8385(5) 0.069(3) Uani 1 1 d . . .
H32A H 0.8466 1.0630 0.8603 0.103 Uiso 1 1 calc R U .
H32B H 0.8260 1.0181 0.8522 0.103 Uiso 1 1 calc R U .
H32C H 0.7986 1.0593 0.8489 0.103 Uiso 1 1 calc R U .
C33 C 0.8757(3) 1.0344(4) 0.7535(6) 0.079(4) Uani 1 1 d . . .
H33A H 0.8782 1.0050 0.7658 0.119 Uiso 1 1 calc R U .
H33B H 0.8951 1.0512 0.7777 0.119 Uiso 1 1 calc R U .
H33C H 0.8813 1.0373 0.7081 0.119 Uiso 1 1 calc R U .
C34 C 0.8283(4) 1.0949(4) 0.7462(6) 0.081(4) Uani 1 1 d . . .
H34A H 0.8428 1.1129 0.7763 0.122 Uiso 1 1 calc R U .
H34B H 0.7995 1.1029 0.7449 0.122 Uiso 1 1 calc R U .
H34C H 0.8403 1.0981 0.7039 0.122 Uiso 1 1 calc R U .
C35 C 0.7885(3) 1.0256(4) 0.6427(5) 0.055(3) Uani 1 1 d . . .
C36 C 0.7638(3) 0.9909(4) 0.6130(5) 0.076(4) Uani 1 1 d . . .
H36A H 0.7641 0.9939 0.5668 0.114 Uiso 1 1 calc R U .
H36B H 0.7357 0.9923 0.6284 0.114 Uiso 1 1 calc R U .
H36C H 0.7757 0.9639 0.6246 0.114 Uiso 1 1 calc R U .
C37 C 0.7656(4) 1.0664(4) 0.6300(6) 0.086(4) Uani 1 1 d . . .
H37A H 0.7387 1.0652 0.6499 0.128 Uiso 1 1 calc R U .
H37B H 0.7626 1.0704 0.5841 0.128 Uiso 1 1 calc R U .
H37C H 0.7811 1.0898 0.6478 0.128 Uiso 1 1 calc R U .
C38 C 0.8301(3) 1.0245(5) 0.6085(6) 0.089(4) Uani 1 1 d . . .
H38A H 0.8261 1.0292 0.5630 0.133 Uiso 1 1 calc R U .
H38B H 0.8429 0.9972 0.6152 0.133 Uiso 1 1 calc R U .
H38C H 0.8477 1.0464 0.6257 0.133 Uiso 1 1 calc R U .
C39 C 0.7245(3) 0.8820(4) 0.9741(5) 0.058(3) Uani 1 1 d . . .
C40 C 0.7669(3) 0.8963(4) 0.9972(5) 0.073(3) Uani 1 1 d . . .
H40A H 0.7879 0.8853 0.9688 0.109 Uiso 1 1 calc R U .
H40B H 0.7716 0.8860 1.0403 0.109 Uiso 1 1 calc R U .
H40C H 0.7681 0.9269 0.9972 0.109 Uiso 1 1 calc R U .
C41 C 0.6914(3) 0.8991(4) 1.0189(5) 0.082(4) Uani 1 1 d . . .
H41A H 0.6998 0.8947 1.0630 0.124 Uiso 1 1 calc R U .
H41B H 0.6657 0.8846 1.0110 0.124 Uiso 1 1 calc R U .
H41C H 0.6878 0.9291 1.0112 0.124 Uiso 1 1 calc R U .
C42 C 0.7237(4) 0.8349(4) 0.9775(6) 0.088(4) Uani 1 1 d . . .
H42A H 0.7266 0.8261 1.0218 0.131 Uiso 1 1 calc R U .
H42B H 0.7463 0.8236 0.9524 0.131 Uiso 1 1 calc R U .
H42C H 0.6979 0.8246 0.9606 0.131 Uiso 1 1 calc R U .
C43 C 0.6726(3) 0.8770(4) 0.8526(5) 0.063(3) Uani 1 1 d . . .
C44 C 0.6617(3) 0.9027(4) 0.7943(6) 0.076(4) Uani 1 1 d . . .
H44A H 0.6390 0.8895 0.7719 0.114 Uiso 1 1 calc R U .
H44B H 0.6853 0.9044 0.7661 0.114 Uiso 1 1 calc R U .
H44C H 0.6537 0.9309 0.8075 0.114 Uiso 1 1 calc R U .
C45 C 0.6344(3) 0.8748(4) 0.8952(6) 0.080(4) Uani 1 1 d . . .
H45A H 0.6394 0.8556 0.9304 0.120 Uiso 1 1 calc R U .
H45B H 0.6112 0.8648 0.8702 0.120 Uiso 1 1 calc R U .
H45C H 0.6284 0.9027 0.9119 0.120 Uiso 1 1 calc R U .
C46 C 0.6827(4) 0.8332(4) 0.8304(6) 0.084(4) Uani 1 1 d . . .
H46A H 0.6596 0.8217 0.8068 0.126 Uiso 1 1 calc R U .
H46B H 0.6883 0.8155 0.8673 0.126 Uiso 1 1 calc R U .
H46C H 0.7067 0.8340 0.8029 0.126 Uiso 1 1 calc R U .
C47 C 0.7452(3) 1.0214(3) 0.7578(4) 0.047(2) Uani 1 1 d . . .
C48 C 0.7266(3) 1.0579(3) 0.7840(5) 0.062(3) Uani 1 1 d . . .
H48 H 0.7407 1.0823 0.7969 0.075 Uiso 1 1 calc R U .
C49 C 0.6844(3) 1.0521(4) 0.7876(6) 0.073(4) Uani 1 1 d . . .
H49 H 0.6652 1.0720 0.8023 0.088 Uiso 1 1 calc R U .
C50 C 0.6757(3) 1.0116(4) 0.7657(5) 0.067(3) Uani 1 1 d . . .
H50 H 0.6494 0.9993 0.7636 0.081 Uiso 1 1 calc R U .
C51 C 0.7130(3) 0.9919(4) 0.7471(4) 0.055(3) Uani 1 1 d . . .
H51 H 0.7158 0.9645 0.7308 0.065 Uiso 1 1 calc R U .
C52 C 0.7138(2) 0.9546(3) 0.8997(4) 0.046(2) Uani 1 1 d . . .
C53 C 0.6795(3) 0.9824(4) 0.9119(5) 0.058(3) Uani 1 1 d . . .
H53 H 0.6518 0.9745 0.9081 0.070 Uiso 1 1 calc R U .
C54 C 0.6927(3) 1.0216(4) 0.9297(5) 0.065(3) Uani 1 1 d . . .
H54 H 0.6758 1.0447 0.9397 0.078 Uiso 1 1 calc R U .
C55 C 0.7360(3) 1.0214(4) 0.9305(5) 0.058(3) Uani 1 1 d . . .
H55 H 0.7533 1.0439 0.9422 0.069 Uiso 1 1 calc R U .
C56 C 0.7486(3) 0.9809(3) 0.9102(4) 0.049(2) Uani 1 1 d . . .
H56 H 0.7761 0.9725 0.9044 0.059 Uiso 1 1 calc R U .
C57 C 0.5622(2) 0.9787(3) 0.8023(4) 0.0335(19) Uani 1 1 d . . .
C58 C 0.5210(2) 1.0624(3) 0.7463(4) 0.036(2) Uani 1 1 d . . .
C59 C 0.6191(3) 1.0159(3) 0.5507(4) 0.046(2) Uani 1 1 d . . .
C60 C 0.6393(3) 1.0280(4) 0.6134(5) 0.061(3) Uani 1 1 d . . .
H60A H 0.6187 1.0391 0.6425 0.091 Uiso 1 1 calc R U .
H60B H 0.6600 1.0493 0.6055 0.091 Uiso 1 1 calc R U .
H60C H 0.6520 1.0033 0.6324 0.091 Uiso 1 1 calc R U .
C61 C 0.6523(3) 1.0036(4) 0.5025(5) 0.062(3) Uani 1 1 d . . .
H61A H 0.6684 0.9804 0.5194 0.094 Uiso 1 1 calc R U .
H61B H 0.6702 1.0276 0.4948 0.094 Uiso 1 1 calc R U .
H61C H 0.6395 0.9952 0.4625 0.094 Uiso 1 1 calc R U .
C62 C 0.5969(3) 1.0539(3) 0.5261(5) 0.056(3) Uani 1 1 d . . .
H62A H 0.6163 1.0769 0.5206 0.084 Uiso 1 1 calc R U .
H62B H 0.5758 1.0622 0.5565 0.084 Uiso 1 1 calc R U .
H62C H 0.5842 1.0474 0.4852 0.084 Uiso 1 1 calc R U .
C63 C 0.6062(3) 0.9218(3) 0.5728(4) 0.049(2) Uani 1 1 d . . .
C64 C 0.6420(3) 0.9230(4) 0.6186(5) 0.063(3) Uani 1 1 d . . .
H64A H 0.6514 0.8945 0.6268 0.095 Uiso 1 1 calc R U .
H64B H 0.6334 0.9359 0.6586 0.095 Uiso 1 1 calc R U .
H64C H 0.6642 0.9394 0.6000 0.095 Uiso 1 1 calc R U .
C65 C 0.6187(3) 0.9040(3) 0.5078(5) 0.065(3) Uani 1 1 d . . .
H65A H 0.6329 0.8774 0.5139 0.098 Uiso 1 1 calc R U .
H65B H 0.6367 0.9237 0.4863 0.098 Uiso 1 1 calc R U .
H65C H 0.5943 0.8994 0.4819 0.098 Uiso 1 1 calc R U .
C66 C 0.5739(3) 0.8915(3) 0.6005(6) 0.071(3) Uani 1 1 d . . .
H66A H 0.5634 0.9028 0.6405 0.106 Uiso 1 1 calc R U .
H66B H 0.5865 0.8643 0.6083 0.106 Uiso 1 1 calc R U .
H66C H 0.5515 0.8883 0.5703 0.106 Uiso 1 1 calc R U .
C67 C 0.5486(3) 0.9672(3) 0.4989(4) 0.041(2) Uani 1 1 d . . .
C68 C 0.5556(3) 0.9748(3) 0.4338(4) 0.047(2) Uani 1 1 d . . .
H68 H 0.5779 0.9901 0.4169 0.056 Uiso 1 1 calc R U .
C69 C 0.5245(3) 0.9563(3) 0.3980(4) 0.057(3) Uani 1 1 d . . .
H69 H 0.5228 0.9563 0.3530 0.068 Uiso 1 1 calc R U .
C70 C 0.4963(3) 0.9375(3) 0.4394(5) 0.051(3) Uani 1 1 d . . .
H70 H 0.4723 0.9228 0.4278 0.062 Uiso 1 1 calc R U .
C71 C 0.5105(3) 0.9448(3) 0.5012(5) 0.047(2) Uani 1 1 d . . .
H71 H 0.4971 0.9362 0.5390 0.056 Uiso 1 1 calc R U .
C72 C 0.5184(3) 0.8802(3) 0.9927(4) 0.043(2) Uani 1 1 d . . .
C73 C 0.5094(3) 0.8449(3) 1.0408(5) 0.058(3) Uani 1 1 d . . .
H73A H 0.5343 0.8289 1.0488 0.086 Uiso 1 1 calc R U .
H73B H 0.4885 0.8263 1.0233 0.086 Uiso 1 1 calc R U .
H73C H 0.4996 0.8570 1.0806 0.086 Uiso 1 1 calc R U .
C74 C 0.5562(3) 0.9047(3) 1.0172(5) 0.053(3) Uani 1 1 d . . .
H74A H 0.5624 0.9275 0.9879 0.080 Uiso 1 1 calc R U .
H74B H 0.5796 0.8858 1.0199 0.080 Uiso 1 1 calc R U .
H74C H 0.5504 0.9161 1.0593 0.080 Uiso 1 1 calc R U .
C75 C 0.5293(3) 0.8617(3) 0.9282(5) 0.053(3) Uani 1 1 d . . .
H75A H 0.5521 0.8422 0.9331 0.079 Uiso 1 1 calc R U .
H75B H 0.5372 0.8842 0.8992 0.079 Uiso 1 1 calc R U .
H75C H 0.5057 0.8469 0.9110 0.079 Uiso 1 1 calc R U .
C76 C 0.4263(3) 0.8892(3) 0.9780(5) 0.049(2) Uani 1 1 d . . .
C77 C 0.4270(3) 0.8532(4) 0.9323(6) 0.068(3) Uani 1 1 d . . .
H77A H 0.4380 0.8625 0.8915 0.103 Uiso 1 1 calc R U .
H77B H 0.3993 0.8427 0.9262 0.103 Uiso 1 1 calc R U .
H77C H 0.4442 0.8309 0.9494 0.103 Uiso 1 1 calc R U .
C78 C 0.3941(3) 0.9210(4) 0.9542(6) 0.069(3) Uani 1 1 d . . .
H78A H 0.3678 0.9070 0.9492 0.104 Uiso 1 1 calc R U .
H78B H 0.4027 0.9325 0.9133 0.104 Uiso 1 1 calc R U .
H78C H 0.3914 0.9437 0.9851 0.104 Uiso 1 1 calc R U .
C79 C 0.4121(3) 0.8735(4) 1.0442(5) 0.076(4) Uani 1 1 d . . .
H79A H 0.4315 0.8528 1.0601 0.114 Uiso 1 1 calc R U .
H79B H 0.3851 0.8607 1.0404 0.114 Uiso 1 1 calc R U .
H79C H 0.4108 0.8971 1.0737 0.114 Uiso 1 1 calc R U .
C80 C 0.4700(2) 0.9497(3) 1.0502(4) 0.037(2) Uani 1 1 d . . .
C81 C 0.4453(2) 0.9868(3) 1.0493(4) 0.044(2) Uani 1 1 d . . .
H81 H 0.4349 1.0002 1.0126 0.052 Uiso 1 1 calc R U .
C82 C 0.4391(3) 0.9999(4) 1.1131(5) 0.053(3) Uani 1 1 d . . .
H82 H 0.4236 1.0235 1.1260 0.064 Uiso 1 1 calc R U .
C83 C 0.4597(3) 0.9722(4) 1.1539(5) 0.062(3) Uani 1 1 d . . .
H83 H 0.4605 0.9736 1.1988 0.075 Uiso 1 1 calc R U .
C84 C 0.4791(3) 0.9416(3) 1.1151(4) 0.048(2) Uani 1 1 d . . .
H84 H 0.4956 0.9194 1.1302 0.058 Uiso 1 1 calc R U .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C4 Cu1 P1 126.3(2) . .
C4 Cu1 S1 99.9(2) . .
P1 Cu1 S1 115.36(10) . .
C4 Cu1 S2 97.6(2) . .
P1 Cu1 S2 111.99(11) . .
S1 Cu1 S2 101.92(11) . .
C3 Cu2 P2 127.7(3) . .
C3 Cu2 S2 104.1(3) . .
P2 Cu2 S2 110.12(12) . .
C3 Cu2 S1 95.0(3) . .
P2 Cu2 S1 115.98(10) . .
S2 Cu2 S1 99.78(11) . .
N2 Cu3 P4 124.7(3) . .
N2 Cu3 S3 102.9(3) . .
P4 Cu3 S3 113.26(11) . .
N2 Cu3 S4 96.5(3) . .
P4 Cu3 S4 116.19(10) . .
S3 Cu3 S4 99.23(10) . .
N1 Cu4 P3 130.0(2) . .
N1 Cu4 S4 99.7(2) . .
P3 Cu4 S4 110.24(10) . .
N1 Cu4 S3 96.7(2) . .
P3 Cu4 S3 115.08(10) . .
S4 Cu4 S3 100.51(10) . .
N6 Cu5 P5 128.4(2) . .
N6 Cu5 S5 100.2(2) . .
P5 Cu5 S5 115.07(10) . .
N6 Cu5 S5 96.5(2) . 2_675
P5 Cu5 S5 111.86(9) . 2_675
S5 Cu5 S5 100.12(8) . 2_675
N5 Cu6 P6 128.2(2) 2_675 .
N5 Cu6 S6 98.7(2) 2_675 .
P6 Cu6 S6 111.98(9) . .
N5 Cu6 S6 97.2(2) 2_675 2_675
P6 Cu6 S6 114.78(9) . 2_675
S6 Cu6 S6 102.03(8) . 2_675
C82 Fe1 C82 155.2(6) . 2_675
C82 Fe1 C84 67.8(4) . .
C82 Fe1 C84 106.1(4) 2_675 .
C82 Fe1 C84 106.1(4) . 2_675
C82 Fe1 C84 67.8(4) 2_675 2_675
C84 Fe1 C84 152.7(5) . 2_675
C82 Fe1 C81 161.5(4) . 2_675
C82 Fe1 C81 40.6(4) 2_675 2_675
C84 Fe1 C81 125.7(4) . 2_675
C84 Fe1 C81 67.9(4) 2_675 2_675
C82 Fe1 C81 40.6(4) . .
C82 Fe1 C81 161.5(4) 2_675 .
C84 Fe1 C81 67.9(4) . .
C84 Fe1 C81 125.7(4) 2_675 .
C81 Fe1 C81 127.8(5) 2_675 .
C82 Fe1 C83 40.2(4) . .
C82 Fe1 C83 119.5(4) 2_675 .
C84 Fe1 C83 40.6(4) . .
C84 Fe1 C83 117.5(4) 2_675 .
C81 Fe1 C83 158.3(4) 2_675 .
C81 Fe1 C83 68.1(4) . .
C82 Fe1 C83 119.5(4) . 2_675
C82 Fe1 C83 40.2(4) 2_675 2_675
C84 Fe1 C83 117.5(4) . 2_675
C84 Fe1 C83 40.6(4) 2_675 2_675
C81 Fe1 C83 68.1(4) 2_675 2_675
C81 Fe1 C83 158.3(4) . 2_675
C83 Fe1 C83 101.7(6) . 2_675
C82 Fe1 C80 68.3(4) . .
C82 Fe1 C80 123.5(4) 2_675 .
C84 Fe1 C80 40.3(3) . .
C84 Fe1 C80 164.4(3) 2_675 .
C81 Fe1 C80 112.6(4) 2_675 .
C81 Fe1 C80 40.7(3) . .
C83 Fe1 C80 68.3(4) . .
C83 Fe1 C80 155.0(4) 2_675 .
C82 Fe1 C80 123.5(4) . 2_675
C82 Fe1 C80 68.3(4) 2_675 2_675
C84 Fe1 C80 164.4(3) . 2_675
C84 Fe1 C80 40.3(3) 2_675 2_675
C81 Fe1 C80 40.7(3) 2_675 2_675
C81 Fe1 C80 112.6(4) . 2_675
C83 Fe1 C80 155.0(4) . 2_675
C83 Fe1 C80 68.3(4) 2_675 2_675
C80 Fe1 C80 129.7(5) . 2_675
C71 Fe2 C71 125.9(5) . 2_675
C71 Fe2 C70 158.8(4) . 2_675
C71 Fe2 C70 40.4(4) 2_675 2_675
C71 Fe2 C70 40.4(4) . .
C71 Fe2 C70 158.8(4) 2_675 .
C70 Fe2 C70 158.4(6) 2_675 .
C71 Fe2 C69 160.8(4) . 2_675
C71 Fe2 C69 67.2(4) 2_675 2_675
C70 Fe2 C69 40.3(4) 2_675 2_675
C70 Fe2 C69 122.2(4) . 2_675
C71 Fe2 C69 67.2(4) . .
C71 Fe2 C69 160.8(4) 2_675 .
C70 Fe2 C69 122.2(4) 2_675 .
C70 Fe2 C69 40.3(4) . .
C69 Fe2 C69 104.3(6) 2_675 .
C71 Fe2 C68 67.5(4) . .
C71 Fe2 C68 127.2(4) 2_675 .
C70 Fe2 C68 106.6(4) 2_675 .
C70 Fe2 C68 67.9(4) . .
C69 Fe2 C68 117.9(4) 2_675 .
C69 Fe2 C68 39.9(4) . .
C71 Fe2 C68 127.2(4) . 2_675
C71 Fe2 C68 67.4(4) 2_675 2_675
C70 Fe2 C68 67.9(4) 2_675 2_675
C70 Fe2 C68 106.6(4) . 2_675
C69 Fe2 C68 39.9(4) 2_675 2_675
C69 Fe2 C68 117.9(4) . 2_675
C68 Fe2 C68 151.8(5) . 2_675
C71 Fe2 C67 40.9(3) . .
C71 Fe2 C67 112.3(4) 2_675 .
C70 Fe2 C67 121.5(4) 2_675 .
C70 Fe2 C67 68.5(4) . .
C69 Fe2 C67 153.6(4) 2_675 .
C69 Fe2 C67 67.2(4) . .
C68 Fe2 C67 39.7(3) . .
C68 Fe2 C67 166.3(3) 2_675 .
C71 Fe2 C67 112.3(4) . 2_675
C71 Fe2 C67 40.9(3) 2_675 2_675
C70 Fe2 C67 68.5(4) 2_675 2_675
C70 Fe2 C67 121.5(4) . 2_675
C69 Fe2 C67 67.2(4) 2_675 2_675
C69 Fe2 C67 153.6(4) . 2_675
C68 Fe2 C67 166.3(3) . 2_675
C68 Fe2 C67 39.7(3) 2_675 2_675
C67 Fe2 C67 131.0(5) . 2_675
C50 Fe3 C54 120.5(4) . .
C50 Fe3 C53 105.4(4) . .
C54 Fe3 C53 39.8(4) . .
C50 Fe3 C49 40.5(5) . .
C54 Fe3 C49 101.8(5) . .
C53 Fe3 C49 115.5(4) . .
C50 Fe3 C56 158.1(5) . .
C54 Fe3 C56 68.3(4) . .
C53 Fe3 C56 67.6(4) . .
C49 Fe3 C56 161.4(5) . .
C50 Fe3 C48 67.7(5) . .
C54 Fe3 C48 116.4(5) . .
C53 Fe3 C48 149.7(4) . .
C49 Fe3 C48 40.0(4) . .
C56 Fe3 C48 128.9(4) . .
C50 Fe3 C51 41.1(4) . .
C54 Fe3 C51 160.0(4) . .
C53 Fe3 C51 127.1(5) . .
C49 Fe3 C51 68.6(5) . .
C56 Fe3 C51 125.6(4) . .
C48 Fe3 C51 68.1(5) . .
C50 Fe3 C55 157.8(5) . .
C54 Fe3 C55 40.6(4) . .
C53 Fe3 C55 67.3(4) . .
C49 Fe3 C55 121.8(5) . .
C56 Fe3 C55 40.6(4) . .
C48 Fe3 C55 107.3(5) . .
C51 Fe3 C55 159.2(4) . .
C50 Fe3 C47 68.3(4) . .
C54 Fe3 C47 153.6(5) . .
C53 Fe3 C47 166.6(4) . .
C49 Fe3 C47 68.0(4) . .
C56 Fe3 C47 113.6(4) . .
C48 Fe3 C47 40.4(4) . .
C51 Fe3 C47 40.6(4) . .
C55 Fe3 C47 122.9(4) . .
C50 Fe3 C52 120.7(5) . .
C54 Fe3 C52 68.9(4) . .
C53 Fe3 C52 41.2(4) . .
C49 Fe3 C52 152.5(4) . .
C56 Fe3 C52 40.4(4) . .
C48 Fe3 C52 167.3(3) . .
C51 Fe3 C52 111.1(4) . .
C55 Fe3 C52 68.6(4) . .
C47 Fe3 C52 130.8(4) . .
C28 Fe4 C29 40.8(5) . .
C28 Fe4 C27 40.8(4) . .
C29 Fe4 C27 68.4(5) . .
C28 Fe4 C23 157.0(5) . .
C29 Fe4 C23 120.2(5) . .
C27 Fe4 C23 159.4(6) . .
C28 Fe4 C22 159.5(5) . .
C29 Fe4 C22 159.6(5) . .
C27 Fe4 C22 125.8(4) . .
C23 Fe4 C22 41.2(4) . .
C28 Fe4 C30 68.0(5) . .
C29 Fe4 C30 40.0(5) . .
C27 Fe4 C30 68.0(5) . .
C23 Fe4 C30 105.6(5) . .
C22 Fe4 C30 126.5(5) . .
C28 Fe4 C25 106.6(5) . .
C29 Fe4 C25 116.2(5) . .
C27 Fe4 C25 128.4(5) . .
C23 Fe4 C25 67.1(6) . .
C22 Fe4 C25 68.5(5) . .
C30 Fe4 C25 149.7(4) . .
C28 Fe4 C24 121.7(6) . .
C29 Fe4 C24 102.2(5) . .
C27 Fe4 C24 161.2(6) . .
C23 Fe4 C24 39.4(5) . .
C22 Fe4 C24 68.1(5) . .
C30 Fe4 C24 115.8(5) . .
C25 Fe4 C24 39.9(5) . .
C28 Fe4 C21 122.6(5) . .
C29 Fe4 C21 154.3(5) . .
C27 Fe4 C21 112.6(4) . .
C23 Fe4 C21 68.5(4) . .
C22 Fe4 C21 40.6(4) . .
C30 Fe4 C21 165.7(5) . .
C25 Fe4 C21 41.5(4) . .
C24 Fe4 C21 68.5(4) . .
C28 Fe4 C26 68.5(4) . .
C29 Fe4 C26 68.8(4) . .
C27 Fe4 C26 40.1(4) . .
C23 Fe4 C26 122.3(5) . .
C22 Fe4 C26 111.5(4) . .
C30 Fe4 C26 41.4(4) . .
C25 Fe4 C26 166.7(4) . .
C24 Fe4 C26 153.4(5) . .
C21 Fe4 C26 129.7(4) . .
C1 S1 Cu1 101.5(3) . .
C1 S1 Cu2 102.1(3) . .
Cu1 S1 Cu2 77.48(9) . .
C2 S2 Cu2 97.6(4) . .
C2 S2 Cu1 100.8(4) . .
Cu2 S2 Cu1 79.54(10) . .
N3 S3 Cu3 97.4(4) . .
N3 S3 Cu4 102.3(3) . .
Cu3 S3 Cu4 79.27(9) . .
N4 S4 Cu4 101.5(3) . .
N4 S4 Cu3 101.7(3) . .
Cu4 S4 Cu3 79.59(9) . .
C58 S5 Cu5 99.7(3) . .
C58 S5 Cu5 99.3(3) . 2_675
Cu5 S5 Cu5 79.17(8) . 2_675
C57 S6 Cu6 100.2(3) . .
C57 S6 Cu6 100.8(3) . 2_675
Cu6 S6 Cu6 77.24(8) . 2_675
C21 P1 C5 107.0(5) . .
C21 P1 C9 100.6(5) . .
C5 P1 C9 110.1(5) . .
C21 P1 Cu1 115.9(4) . .
C5 P1 Cu1 112.2(3) . .
C9 P1 Cu1 110.3(4) . .
C26 P2 C17 109.2(6) . .
C26 P2 C13 100.6(5) . .
C17 P2 C13 109.6(5) . .
C26 P2 Cu2 113.8(3) . .
C17 P2 Cu2 112.6(4) . .
C13 P2 Cu2 110.3(4) . .
C47 P3 C35 99.7(4) . .
C47 P3 C31 107.5(5) . .
C35 P3 C31 110.2(5) . .
C47 P3 Cu4 116.1(3) . .
C35 P3 Cu4 111.1(4) . .
C31 P3 Cu4 111.5(3) . .
C52 P4 C43 109.8(5) . .
C52 P4 C39 100.3(5) . .
C43 P4 C39 109.7(5) . .
C52 P4 Cu3 113.2(3) . .
C43 P4 Cu3 112.0(4) . .
C39 P4 Cu3 111.4(3) . .
C67 P5 C63 100.9(4) . .
C67 P5 C59 107.8(4) . .
C63 P5 C59 109.3(4) . .
C67 P5 Cu5 116.0(3) . .
C63 P5 Cu5 110.5(3) . .
C59 P5 Cu5 111.7(3) . .
C80 P6 C72 108.6(4) . .
C80 P6 C76 100.6(4) . .
C72 P6 C76 108.9(4) . .
C80 P6 Cu6 115.6(3) . .
C72 P6 Cu6 111.4(3) . .
C76 P6 Cu6 111.1(3) . .
C1 N1 Cu4 150.3(7) . .
C2 N2 Cu3 152.5(8) . .
C3 N3 S3 178.3(10) . .
C4 N4 S4 178.4(9) . .
C58 N5 Cu6 154.3(7) . 2_675
C57 N6 Cu5 153.8(7) . .
N1 C1 S1 179.3(10) . .
N2 C2 S2 178.6(11) . .
N3 C3 Cu2 152.8(9) . .
N4 C4 Cu1 151.0(7) . .
C7 C5 C6 110.5(9) . .
C7 C5 C8 108.3(9) . .
C6 C5 C8 104.3(9) . .
C7 C5 P1 117.0(8) . .
C6 C5 P1 107.6(8) . .
C8 C5 P1 108.5(7) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C12 109.4(10) . .
C11 C9 C10 108.3(10) . .
C12 C9 C10 108.9(10) . .
C11 C9 P1 109.6(7) . .
C12 C9 P1 107.6(8) . .
C10 C9 P1 113.0(8) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C14 106.7(10) . .
C15 C13 C16 108.7(10) . .
C14 C13 C16 108.0(10) . .
C15 C13 P2 111.2(9) . .
C14 C13 P2 106.5(7) . .
C16 C13 P2 115.4(8) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20 C17 C19 108.4(11) . .
C20 C17 C18 108.3(11) . .
C19 C17 C18 107.5(11) . .
C20 C17 P2 108.2(9) . .
C19 C17 P2 116.7(9) . .
C18 C17 P2 107.4(9) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C25 105.2(10) . .
C22 C21 P1 120.5(8) . .
C25 C21 P1 133.4(9) . .
C22 C21 Fe4 68.1(6) . .
C25 C21 Fe4 68.0(6) . .
P1 C21 Fe4 135.9(5) . .
C21 C22 C23 108.0(11) . .
C21 C22 Fe4 71.3(6) . .
C23 C22 Fe4 69.4(7) . .
C21 C22 H22 126.0 . .
C23 C22 H22 126.0 . .
Fe4 C22 H22 124.9 . .
C24 C23 C22 109.1(12) . .
C24 C23 Fe4 70.9(7) . .
C22 C23 Fe4 69.5(6) . .
C24 C23 H23 125.4 . .
C22 C23 H23 125.4 . .
Fe4 C23 H23 125.7 . .
C23 C24 C25 108.7(11) . .
C23 C24 Fe4 69.6(7) . .
C25 C24 Fe4 69.8(6) . .
C23 C24 H24 125.6 . .
C25 C24 H24 125.6 . .
Fe4 C24 H24 126.5 . .
C24 C25 C21 108.9(12) . .
C24 C25 Fe4 70.3(7) . .
C21 C25 Fe4 70.5(6) . .
C24 C25 H25 125.5 . .
C21 C25 H25 125.5 . .
Fe4 C25 H25 125.2 . .
C27 C26 C30 105.3(10) . .
C27 C26 P2 121.4(7) . .
C30 C26 P2 132.0(9) . .
C27 C26 Fe4 68.2(6) . .
C30 C26 Fe4 67.9(6) . .
P2 C26 Fe4 137.7(5) . .
C26 C27 C28 109.7(10) . .
C26 C27 Fe4 71.7(6) . .
C28 C27 Fe4 69.2(6) . .
C26 C27 H27 125.2 . .
C28 C27 H27 125.2 . .
Fe4 C27 H27 125.5 . .
C29 C28 C27 107.9(11) . .
C29 C28 Fe4 69.9(7) . .
C27 C28 Fe4 70.0(6) . .
C29 C28 H28 126.1 . .
C27 C28 H28 126.1 . .
Fe4 C28 H28 125.6 . .
C30 C29 C28 108.1(10) . .
C30 C29 Fe4 70.4(7) . .
C28 C29 Fe4 69.3(6) . .
C30 C29 H29 125.9 . .
C28 C29 H29 125.9 . .
Fe4 C29 H29 126.0 . .
C29 C30 C26 109.0(11) . .
C29 C30 Fe4 69.6(7) . .
C26 C30 Fe4 70.7(6) . .
C29 C30 H30 125.5 . .
C26 C30 H30 125.5 . .
Fe4 C30 H30 125.8 . .
C32 C31 C34 108.8(10) . .
C32 C31 C33 108.0(9) . .
C34 C31 C33 108.6(9) . .
C32 C31 P3 108.2(7) . .
C34 C31 P3 116.0(8) . .
C33 C31 P3 106.9(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C37 107.1(9) . .
C36 C35 C38 105.3(9) . .
C37 C35 C38 111.8(10) . .
C36 C35 P3 106.7(7) . .
C37 C35 P3 116.4(8) . .
C38 C35 P3 108.9(7) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C42 C39 C41 108.4(10) . .
C42 C39 C40 107.2(9) . .
C41 C39 C40 109.6(10) . .
C42 C39 P4 109.9(8) . .
C41 C39 P4 115.0(8) . .
C40 C39 P4 106.4(7) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C46 C43 C44 107.7(10) . .
C46 C43 C45 108.4(10) . .
C44 C43 C45 107.6(9) . .
C46 C43 P4 107.4(7) . .
C44 C43 P4 108.3(8) . .
C45 C43 P4 117.1(8) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C51 106.4(8) . .
C48 C47 P3 132.5(8) . .
C51 C47 P3 120.3(7) . .
C48 C47 Fe3 68.2(5) . .
C51 C47 Fe3 68.2(5) . .
P3 C47 Fe3 135.8(5) . .
C49 C48 C47 109.6(11) . .
C49 C48 Fe3 69.7(6) . .
C47 C48 Fe3 71.4(6) . .
C49 C48 H48 125.2 . .
C47 C48 H48 125.2 . .
Fe3 C48 H48 125.2 . .
C48 C49 C50 107.8(10) . .
C48 C49 Fe3 70.3(6) . .
C50 C49 Fe3 68.9(6) . .
C48 C49 H49 126.1 . .
C50 C49 H49 126.1 . .
Fe3 C49 H49 126.3 . .
C49 C50 C51 108.7(10) . .
C49 C50 Fe3 70.6(7) . .
C51 C50 Fe3 70.6(5) . .
C49 C50 H50 125.6 . .
C51 C50 H50 125.6 . .
Fe3 C50 H50 124.8 . .
C50 C51 C47 107.4(10) . .
C50 C51 Fe3 68.3(6) . .
C47 C51 Fe3 71.3(6) . .
C50 C51 H51 126.3 . .
C47 C51 H51 126.3 . .
Fe3 C51 H51 125.7 . .
C56 C52 C53 103.3(9) . .
C56 C52 P4 120.5(7) . .
C53 C52 P4 135.4(8) . .
C56 C52 Fe3 67.6(5) . .
C53 C52 Fe3 66.5(6) . .
P4 C52 Fe3 136.5(5) . .
C54 C53 C52 111.2(9) . .
C54 C53 Fe3 70.1(6) . .
C52 C53 Fe3 72.3(5) . .
C54 C53 H53 124.4 . .
C52 C53 H53 124.4 . .
Fe3 C53 H53 124.8 . .
C53 C54 C55 108.2(9) . .
C53 C54 Fe3 70.1(6) . .
C55 C54 Fe3 71.0(6) . .
C53 C54 H54 125.9 . .
C55 C54 H54 125.9 . .
Fe3 C54 H54 124.5 . .
C54 C55 C56 106.8(10) . .
C54 C55 Fe3 68.3(6) . .
C56 C55 Fe3 69.1(6) . .
C54 C55 H55 126.6 . .
C56 C55 H55 126.6 . .
Fe3 C55 H55 127.6 . .
C55 C56 C52 110.4(8) . .
C55 C56 Fe3 70.3(6) . .
C52 C56 Fe3 72.0(5) . .
C55 C56 H56 124.8 . .
C52 C56 H56 124.8 . .
Fe3 C56 H56 124.5 . .
N6 C57 S6 178.1(9) . .
N5 C58 S5 179.2(10) . .
C62 C59 C60 107.5(8) . .
C62 C59 C61 108.6(8) . .
C60 C59 C61 109.1(8) . .
C62 C59 P5 108.3(6) . .
C60 C59 P5 107.4(7) . .
C61 C59 P5 115.6(7) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C65 111.6(8) . .
C64 C63 C66 107.7(9) . .
C65 C63 C66 106.5(9) . .
C64 C63 P5 111.0(7) . .
C65 C63 P5 114.4(7) . .
C66 C63 P5 105.2(6) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C71 105.1(8) . .
C68 C67 P5 132.6(7) . .
C71 C67 P5 121.7(7) . .
C68 C67 Fe2 68.6(5) . .
C71 C67 Fe2 66.8(5) . .
P5 C67 Fe2 135.3(5) . .
C69 C68 C67 109.3(9) . .
C69 C68 Fe2 69.6(6) . .
C67 C68 Fe2 71.7(5) . .
C69 C68 H68 125.3 . .
C67 C68 H68 125.3 . .
Fe2 C68 H68 125.0 . .
C68 C69 C70 109.1(8) . .
C68 C69 Fe2 70.5(6) . .
C70 C69 Fe2 69.7(6) . .
C68 C69 H69 125.5 . .
C70 C69 H69 125.5 . .
Fe2 C69 H69 125.9 . .
C71 C70 C69 106.5(8) . .
C71 C70 Fe2 69.1(5) . .
C69 C70 Fe2 70.0(6) . .
C71 C70 H70 126.7 . .
C69 C70 H70 126.7 . .
Fe2 C70 H70 125.7 . .
C70 C71 C67 109.8(8) . .
C70 C71 Fe2 70.5(6) . .
C67 C71 Fe2 72.3(5) . .
C70 C71 H71 125.1 . .
C67 C71 H71 125.1 . .
Fe2 C71 H71 123.7 . .
C75 C72 C73 110.1(8) . .
C75 C72 C74 107.7(7) . .
C73 C72 C74 107.8(8) . .
C75 C72 P6 106.9(6) . .
C73 C72 P6 115.9(6) . .
C74 C72 P6 108.2(6) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 C78 108.0(9) . .
C77 C76 C79 109.3(9) . .
C78 C76 C79 107.5(9) . .
C77 C76 P6 111.8(7) . .
C78 C76 P6 105.8(7) . .
C79 C76 P6 114.1(7) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C76 C79 H79A 109.5 . .
C76 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C76 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C84 C80 C81 106.2(8) . .
C84 C80 P6 132.0(7) . .
C81 C80 P6 120.8(6) . .
C84 C80 Fe1 68.5(5) . .
C81 C80 Fe1 68.5(5) . .
P6 C80 Fe1 136.5(4) . .
C82 C81 C80 108.3(9) . .
C82 C81 Fe1 69.5(5) . .
C80 C81 Fe1 70.8(5) . .
C82 C81 H81 125.9 . .
C80 C81 H81 125.9 . .
Fe1 C81 H81 125.4 . .
C83 C82 C81 108.7(9) . .
C83 C82 Fe1 70.3(6) . .
C81 C82 Fe1 69.9(5) . .
C83 C82 H82 125.7 . .
C81 C82 H82 125.7 . .
Fe1 C82 H82 125.7 . .
C82 C83 C84 107.4(9) . .
C82 C83 Fe1 69.6(6) . .
C84 C83 Fe1 69.4(5) . .
C82 C83 H83 126.3 . .
C84 C83 H83 126.3 . .
Fe1 C83 H83 126.3 . .
C80 C84 C83 109.4(9) . .
C80 C84 Fe1 71.2(5) . .
C83 C84 Fe1 70.0(6) . .
C80 C84 H84 125.3 . .
C83 C84 H84 125.3 . .
Fe1 C84 H84 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C4 1.970(8) .
Cu1 P1 2.226(3) .
Cu1 S1 2.444(3) .
Cu1 S2 2.499(3) .
Cu2 C3 1.953(10) .
Cu2 P2 2.226(3) .
Cu2 S2 2.428(3) .
Cu2 S1 2.590(3) .
Cu3 N2 1.970(9) .
Cu3 P4 2.220(3) .
Cu3 S3 2.483(3) .
Cu3 S4 2.525(3) .
Cu4 N1 2.018(8) .
Cu4 P3 2.239(3) .
Cu4 S4 2.451(3) .
Cu4 S3 2.510(3) .
Cu5 N6 1.985(8) .
Cu5 P5 2.229(2) .
Cu5 S5 2.423(3) .
Cu5 S5 2.597(3) 2_675
Cu6 N5 1.990(8) 2_675
Cu6 P6 2.230(2) .
Cu6 S6 2.482(3) .
Cu6 S6 2.494(3) 2_675
Fe1 C82 2.050(9) .
Fe1 C82 2.050(9) 2_675
Fe1 C84 2.051(10) .
Fe1 C84 2.051(10) 2_675
Fe1 C81 2.055(8) 2_675
Fe1 C81 2.055(8) .
Fe1 C83 2.059(10) .
Fe1 C83 2.059(10) 2_675
Fe1 C80 2.087(9) .
Fe1 C80 2.087(9) 2_675
Fe2 C71 2.026(10) .
Fe2 C71 2.026(10) 2_675
Fe2 C70 2.044(10) 2_675
Fe2 C70 2.044(10) .
Fe2 C69 2.048(10) 2_675
Fe2 C69 2.048(10) .
Fe2 C68 2.060(9) .
Fe2 C68 2.060(9) 2_675
Fe2 C67 2.100(9) .
Fe2 C67 2.100(9) 2_675
Fe3 C50 2.022(11) .
Fe3 C54 2.031(10) .
Fe3 C53 2.031(10) .
Fe3 C49 2.045(11) .
Fe3 C56 2.051(9) .
Fe3 C48 2.052(11) .
Fe3 C51 2.053(10) .
Fe3 C55 2.067(10) .
Fe3 C47 2.094(9) .
Fe3 C52 2.109(9) .
Fe4 C28 2.033(11) .
Fe4 C29 2.042(11) .
Fe4 C27 2.044(10) .
Fe4 C23 2.046(12) .
Fe4 C22 2.047(11) .
Fe4 C30 2.052(11) .
Fe4 C25 2.056(12) .
Fe4 C24 2.063(11) .
Fe4 C21 2.090(10) .
Fe4 C26 2.091(11) .
S1 C1 1.638(10) .
S2 C2 1.662(11) .
S3 N3 1.670(10) .
S4 N4 1.677(9) .
S5 C58 1.655(9) .
S5 Cu5 2.597(3) 2_675
S6 C57 1.654(9) .
S6 Cu6 2.494(3) 2_675
P1 C21 1.805(11) .
P1 C5 1.868(11) .
P1 C9 1.900(10) .
P2 C26 1.795(10) .
P2 C17 1.888(12) .
P2 C13 1.890(12) .
P3 C47 1.815(9) .
P3 C35 1.867(10) .
P3 C31 1.900(10) .
P4 C52 1.792(10) .
P4 C43 1.878(11) .
P4 C39 1.892(11) .
P5 C67 1.815(9) .
P5 C63 1.881(10) .
P5 C59 1.894(9) .
P6 C80 1.817(9) .
P6 C72 1.867(9) .
P6 C76 1.891(9) .
N1 C1 1.165(11) .
N2 C2 1.147(12) .
N3 C3 1.161(12) .
N4 C4 1.156(10) .
N5 C58 1.153(10) .
N5 Cu6 1.990(8) 2_675
N6 C57 1.166(10) .
C5 C7 1.547(13) .
C5 C6 1.553(14) .
C5 C8 1.559(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.528(15) .
C9 C12 1.532(15) .
C9 C10 1.544(15) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.511(15) .
C13 C14 1.516(14) .
C13 C16 1.545(15) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C20 1.495(18) .
C17 C19 1.531(16) .
C17 C18 1.552(17) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.438(15) .
C21 C25 1.469(14) .
C22 C23 1.440(14) .
C22 H22 0.9500 .
C23 C24 1.386(18) .
C23 H23 0.9500 .
C24 C25 1.404(17) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.418(14) .
C26 C30 1.465(13) .
C27 C28 1.422(14) .
C27 H27 0.9500 .
C28 C29 1.420(18) .
C28 H28 0.9500 .
C29 C30 1.402(17) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.518(15) .
C31 C34 1.525(15) .
C31 C33 1.542(13) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.513(15) .
C35 C37 1.533(15) .
C35 C38 1.547(14) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C42 1.510(16) .
C39 C41 1.541(15) .
C39 C40 1.546(14) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C46 1.516(16) .
C43 C44 1.524(15) .
C43 C45 1.542(13) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.431(13) .
C47 C51 1.438(14) .
C48 C49 1.400(14) .
C48 H48 0.9500 .
C49 C50 1.409(16) .
C49 H49 0.9500 .
C50 C51 1.432(13) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C56 1.437(13) .
C52 C53 1.459(12) .
C53 C54 1.381(15) .
C53 H53 0.9500 .
C54 C55 1.423(14) .
C54 H54 0.9500 .
C55 C56 1.430(14) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C59 C62 1.513(13) .
C59 C60 1.529(13) .
C59 C61 1.544(13) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.524(13) .
C63 C65 1.541(13) .
C63 C66 1.553(13) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.413(12) .
C67 C71 1.444(12) .
C68 C69 1.402(13) .
C68 H68 0.9500 .
C69 C70 1.410(14) .
C69 H69 0.9500 .
C70 C71 1.405(13) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 C75 1.526(13) .
C72 C73 1.549(12) .
C72 C74 1.556(13) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.504(14) .
C76 C78 1.552(13) .
C76 C79 1.554(14) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C84 1.425(12) .
C80 C81 1.442(12) .
C81 C82 1.423(13) .
C81 H81 0.9500 .
C82 C83 1.411(15) .
C82 H82 0.9500 .
C83 C84 1.426(14) .
C83 H83 0.9500 .
C84 H84 0.9500 .
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
C21 P1 C5 C7 -70.2(10)
C9 P1 C5 C7 38.3(10)
Cu1 P1 C5 C7 161.6(8)
C21 P1 C5 C6 54.8(8)
C9 P1 C5 C6 163.3(7)
Cu1 P1 C5 C6 -73.4(7)
C21 P1 C5 C8 167.0(7)
C9 P1 C5 C8 -84.4(8)
Cu1 P1 C5 C8 38.8(8)
C21 P1 C9 C11 164.1(9)
C5 P1 C9 C11 51.4(10)
Cu1 P1 C9 C11 -73.0(9)
C21 P1 C9 C12 -77.1(8)
C5 P1 C9 C12 170.2(7)
Cu1 P1 C9 C12 45.8(8)
C21 P1 C9 C10 43.1(10)
C5 P1 C9 C10 -69.5(10)
Cu1 P1 C9 C10 166.1(8)
C26 P2 C13 C15 170.6(9)
C17 P2 C13 C15 55.7(10)
Cu2 P2 C13 C15 -68.9(9)
C26 P2 C13 C14 -73.6(8)
C17 P2 C13 C14 171.5(7)
Cu2 P2 C13 C14 47.0(7)
C26 P2 C13 C16 46.2(9)
C17 P2 C13 C16 -68.8(10)
Cu2 P2 C13 C16 166.7(8)
C26 P2 C17 C20 50.4(10)
C13 P2 C17 C20 159.8(8)
Cu2 P2 C17 C20 -77.0(9)
C26 P2 C17 C19 -72.1(12)
C13 P2 C17 C19 37.2(13)
Cu2 P2 C17 C19 160.4(10)
C26 P2 C17 C18 167.1(9)
C13 P2 C17 C18 -83.5(9)
Cu2 P2 C17 C18 39.7(10)
C5 P1 C21 C22 -170.3(8)
C9 P1 C21 C22 74.7(9)
Cu1 P1 C21 C22 -44.2(9)
C5 P1 C21 C25 22.5(11)
C9 P1 C21 C25 -92.6(11)
Cu1 P1 C21 C25 148.5(9)
C5 P1 C21 Fe4 -81.1(9)
C9 P1 C21 Fe4 163.9(8)
Cu1 P1 C21 Fe4 45.0(9)
C25 C21 C22 C23 1.8(11)
P1 C21 C22 C23 -168.7(7)
Fe4 C21 C22 C23 59.9(7)
C25 C21 C22 Fe4 -58.1(7)
P1 C21 C22 Fe4 131.4(7)
C21 C22 C23 C24 -1.1(13)
Fe4 C22 C23 C24 60.1(9)
C21 C22 C23 Fe4 -61.1(7)
C22 C23 C24 C25 -0.2(14)
Fe4 C23 C24 C25 59.0(8)
C22 C23 C24 Fe4 -59.1(8)
C23 C24 C25 C21 1.3(13)
Fe4 C24 C25 C21 60.2(7)
C23 C24 C25 Fe4 -58.9(9)
C22 C21 C25 C24 -1.9(11)
P1 C21 C25 C24 166.7(9)
Fe4 C21 C25 C24 -60.1(8)
C22 C21 C25 Fe4 58.2(7)
P1 C21 C25 Fe4 -133.2(9)
C17 P2 C26 C27 -165.2(8)
C13 P2 C26 C27 79.6(9)
Cu2 P2 C26 C27 -38.4(9)
C17 P2 C26 C30 29.8(11)
C13 P2 C26 C30 -85.4(11)
Cu2 P2 C26 C30 156.6(9)
C17 P2 C26 Fe4 -73.8(9)
C13 P2 C26 Fe4 170.9(8)
Cu2 P2 C26 Fe4 52.9(9)
C30 C26 C27 C28 0.9(11)
P2 C26 C27 C28 -167.6(7)
Fe4 C26 C27 C28 58.9(7)
C30 C26 C27 Fe4 -58.0(7)
P2 C26 C27 Fe4 133.5(7)
C26 C27 C28 C29 -0.5(12)
Fe4 C27 C28 C29 60.0(7)
C26 C27 C28 Fe4 -60.5(7)
C27 C28 C29 C30 -0.1(12)
Fe4 C28 C29 C30 59.9(8)
C27 C28 C29 Fe4 -60.0(7)
C28 C29 C30 C26 0.7(13)
Fe4 C29 C30 C26 59.9(8)
C28 C29 C30 Fe4 -59.2(8)
C27 C26 C30 C29 -1.0(12)
P2 C26 C30 C29 165.7(8)
Fe4 C26 C30 C29 -59.2(8)
C27 C26 C30 Fe4 58.2(7)
P2 C26 C30 Fe4 -135.0(9)
C47 P3 C35 C36 -73.8(8)
C31 P3 C35 C36 173.3(7)
Cu4 P3 C35 C36 49.2(8)
C47 P3 C35 C37 45.6(9)
C31 P3 C35 C37 -67.2(9)
Cu4 P3 C35 C37 168.6(8)
C47 P3 C35 C38 173.0(9)
C31 P3 C35 C38 60.1(9)
Cu4 P3 C35 C38 -64.0(9)
C52 P4 C39 C42 171.6(8)
C43 P4 C39 C42 56.2(9)
Cu3 P4 C39 C42 -68.3(8)
C52 P4 C39 C41 49.0(9)
C43 P4 C39 C41 -66.5(10)
Cu3 P4 C39 C41 169.0(7)
C52 P4 C39 C40 -72.6(8)
C43 P4 C39 C40 172.0(8)
Cu3 P4 C39 C40 47.5(8)
C52 P4 C43 C46 167.1(8)
C39 P4 C43 C46 -83.7(9)
Cu3 P4 C43 C46 40.5(9)
C52 P4 C43 C44 51.0(9)
C39 P4 C43 C44 160.3(8)
Cu3 P4 C43 C44 -75.5(8)
C52 P4 C43 C45 -70.7(10)
C39 P4 C43 C45 38.5(11)
Cu3 P4 C43 C45 162.7(8)
C35 P3 C47 C48 -89.8(10)
C31 P3 C47 C48 25.1(11)
Cu4 P3 C47 C48 150.8(8)
C35 P3 C47 C51 78.5(8)
C31 P3 C47 C51 -166.6(7)
Cu4 P3 C47 C51 -41.0(8)
C35 P3 C47 Fe3 167.5(8)
C31 P3 C47 Fe3 -77.6(8)
Cu4 P3 C47 Fe3 48.1(9)
C51 C47 C48 C49 -1.9(11)
P3 C47 C48 C49 167.6(8)
Fe3 C47 C48 C49 -59.5(8)
C51 C47 C48 Fe3 57.6(6)
P3 C47 C48 Fe3 -132.9(9)
C47 C48 C49 C50 1.7(13)
Fe3 C48 C49 C50 -58.8(8)
C47 C48 C49 Fe3 60.5(7)
C48 C49 C50 C51 -0.8(13)
Fe3 C49 C50 C51 -60.5(7)
C48 C49 C50 Fe3 59.7(8)
C49 C50 C51 C47 -0.3(12)
Fe3 C50 C51 C47 -60.9(7)
C49 C50 C51 Fe3 60.5(8)
C48 C47 C51 C50 1.3(10)
P3 C47 C51 C50 -169.7(7)
Fe3 C47 C51 C50 59.0(7)
C48 C47 C51 Fe3 -57.7(7)
P3 C47 C51 Fe3 131.3(6)
C43 P4 C52 C56 -163.1(7)
C39 P4 C52 C56 81.5(8)
Cu3 P4 C52 C56 -37.3(8)
C43 P4 C52 C53 29.8(11)
C39 P4 C52 C53 -85.6(10)
Cu3 P4 C52 C53 155.6(9)
C43 P4 C52 Fe3 -74.4(7)
C39 P4 C52 Fe3 170.3(6)
Cu3 P4 C52 Fe3 51.5(7)
C56 C52 C53 C54 -1.4(11)
P4 C52 C53 C54 167.2(8)
Fe3 C52 C53 C54 -59.5(8)
C56 C52 C53 Fe3 58.1(6)
P4 C52 C53 Fe3 -133.3(9)
C52 C53 C54 C55 -0.4(12)
Fe3 C53 C54 C55 -61.2(7)
C52 C53 C54 Fe3 60.8(7)
C53 C54 C55 C56 2.0(12)
Fe3 C54 C55 C56 -58.6(7)
C53 C54 C55 Fe3 60.6(8)
C54 C55 C56 C52 -3.0(11)
Fe3 C55 C56 C52 -61.1(7)
C54 C55 C56 Fe3 58.1(7)
C53 C52 C56 C55 2.7(10)
P4 C52 C56 C55 -168.1(7)
Fe3 C52 C56 C55 60.0(7)
C53 C52 C56 Fe3 -57.4(6)
P4 C52 C56 Fe3 131.9(6)
C67 P5 C59 C62 52.2(7)
C63 P5 C59 C62 161.1(6)
Cu5 P5 C59 C62 -76.4(7)
C67 P5 C59 C60 168.1(7)
C63 P5 C59 C60 -83.1(7)
Cu5 P5 C59 C60 39.5(7)
C67 P5 C59 C61 -69.8(8)
C63 P5 C59 C61 39.0(8)
Cu5 P5 C59 C61 161.6(6)
C67 P5 C63 C64 166.4(7)
C59 P5 C63 C64 53.0(7)
Cu5 P5 C63 C64 -70.3(7)
C67 P5 C63 C65 39.2(8)
C59 P5 C63 C65 -74.3(8)
Cu5 P5 C63 C65 162.5(6)
C67 P5 C63 C66 -77.4(7)
C59 P5 C63 C66 169.1(7)
Cu5 P5 C63 C66 45.9(7)
C63 P5 C67 C68 -89.4(10)
C59 P5 C67 C68 25.1(11)
Cu5 P5 C67 C68 151.2(8)
C63 P5 C67 C71 79.7(8)
C59 P5 C67 C71 -165.8(7)
Cu5 P5 C67 C71 -39.7(9)
C63 P5 C67 Fe2 167.6(6)
C59 P5 C67 Fe2 -77.9(7)
Cu5 P5 C67 Fe2 48.2(7)
C71 C67 C68 C69 -2.6(11)
P5 C67 C68 C69 167.8(8)
Fe2 C67 C68 C69 -59.6(7)
C71 C67 C68 Fe2 57.0(6)
P5 C67 C68 Fe2 -132.6(9)
C67 C68 C69 C70 1.7(12)
Fe2 C68 C69 C70 -59.2(7)
C67 C68 C69 Fe2 60.9(7)
C68 C69 C70 C71 -0.1(12)
Fe2 C69 C70 C71 -59.7(7)
C68 C69 C70 Fe2 59.7(7)
C69 C70 C71 C67 -1.6(11)
Fe2 C70 C71 C67 -61.9(7)
C69 C70 C71 Fe2 60.3(7)
C68 C67 C71 C70 2.6(11)
P5 C67 C71 C70 -169.1(7)
Fe2 C67 C71 C70 60.8(7)
C68 C67 C71 Fe2 -58.2(6)
P5 C67 C71 Fe2 130.1(7)
C80 P6 C72 C75 -167.1(6)
C76 P6 C72 C75 84.1(7)
Cu6 P6 C72 C75 -38.7(7)
C80 P6 C72 C73 69.7(8)
C76 P6 C72 C73 -39.0(8)
Cu6 P6 C72 C73 -161.8(6)
C80 P6 C72 C74 -51.4(7)
C76 P6 C72 C74 -160.1(6)
Cu6 P6 C72 C74 77.1(6)
C80 P6 C76 C77 -166.4(8)
C72 P6 C76 C77 -52.4(8)
Cu6 P6 C76 C77 70.6(8)
C80 P6 C76 C78 76.3(7)
C72 P6 C76 C78 -169.7(7)
Cu6 P6 C76 C78 -46.7(7)
C80 P6 C76 C79 -41.7(8)
C72 P6 C76 C79 72.4(8)
Cu6 P6 C76 C79 -164.6(7)
C72 P6 C80 C84 -25.8(10)
C76 P6 C80 C84 88.5(9)
Cu6 P6 C80 C84 -151.8(8)
C72 P6 C80 C81 167.9(7)
C76 P6 C80 C81 -77.9(7)
Cu6 P6 C80 C81 41.9(7)
C72 P6 C80 Fe1 77.5(7)
C76 P6 C80 Fe1 -168.2(6)
Cu6 P6 C80 Fe1 -48.5(7)
C84 C80 C81 C82 -1.3(10)
P6 C80 C81 C82 168.1(6)
Fe1 C80 C81 C82 -59.6(6)
C84 C80 C81 Fe1 58.3(6)
P6 C80 C81 Fe1 -132.2(6)
C80 C81 C82 C83 0.6(10)
Fe1 C81 C82 C83 -59.8(7)
C80 C81 C82 Fe1 60.5(6)
C81 C82 C83 C84 0.3(11)
Fe1 C82 C83 C84 -59.3(7)
C81 C82 C83 Fe1 59.6(6)
C81 C80 C84 C83 1.5(10)
P6 C80 C84 C83 -166.3(7)
Fe1 C80 C84 C83 59.8(7)
C81 C80 C84 Fe1 -58.3(6)
P6 C80 C84 Fe1 133.9(8)
C82 C83 C84 C80 -1.2(11)
Fe1 C83 C84 C80 -60.6(7)
C82 C83 C84 Fe1 59.4(7)
