# Electronic Supplementary Material (ESI) for Dalton Transactions.
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_r3314_sq

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H88 Cl4 Cu4 Fe2 P4'
_chemical_formula_sum            'C52 H88 Cl4 Cu4 Fe2 P4'
_chemical_formula_weight         1344.76

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.4372(15)
_cell_length_b                   25.568(3)
_cell_length_c                   30.217(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12699(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8084
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.59

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             5568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    2.060
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'sadabs v2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39768
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2815
_reflns_number_gt                1872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+153.7246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2815
_refine_ls_number_parameters     156
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81650(5) 0.42599(3) 0.41173(3) 0.0390(3) Uani 1 1 d . U . . .
Fe1 Fe 0.8750 0.58830(5) 0.3750 0.0416(4) Uani 1 2 d S TU P . .
Cl1 Cl 0.78741(9) 0.33552(5) 0.41981(5) 0.0362(4) Uani 1 1 d . U . . .
P1 P 0.76598(10) 0.49594(6) 0.44363(5) 0.0366(4) Uani 1 1 d . U . . .
C1 C 0.7789(4) 0.5539(2) 0.4093(2) 0.0383(14) Uani 1 1 d . U . . .
C2 C 0.7668(4) 0.5502(2) 0.3626(2) 0.0404(15) Uani 1 1 d . U . . .
H2 H 0.7611 0.5188 0.3461 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7648(4) 0.6026(3) 0.3447(2) 0.0497(16) Uani 1 1 d . U . . .
H3 H 0.7568 0.6117 0.3146 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7768(4) 0.6378(3) 0.3799(2) 0.0492(16) Uani 1 1 d . U . . .
H4 H 0.7783 0.6748 0.3776 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7862(4) 0.6086(2) 0.4198(2) 0.0462(16) Uani 1 1 d . U . . .
H5 H 0.7958 0.6229 0.4483 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6498(4) 0.4918(3) 0.4476(2) 0.0472(16) Uani 1 1 d . U . . .
C7 C 0.6208(4) 0.4715(3) 0.4022(2) 0.0517(17) Uani 1 1 d . U . . .
H7A H 0.6375 0.4961 0.3790 0.078 Uiso 1 1 calc R U . . .
H7B H 0.5614 0.4684 0.4023 0.078 Uiso 1 1 calc R U . . .
H7C H 0.6451 0.4372 0.3965 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6075(5) 0.5440(3) 0.4576(3) 0.061(2) Uani 1 1 d . U . . .
H8A H 0.6230 0.5559 0.4872 0.091 Uiso 1 1 calc R U . . .
H8B H 0.5484 0.5392 0.4563 0.091 Uiso 1 1 calc R U . . .
H8C H 0.6241 0.5701 0.4356 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6267(5) 0.4504(3) 0.4825(2) 0.0556(19) Uani 1 1 d . U . . .
H9A H 0.6593 0.4188 0.4779 0.083 Uiso 1 1 calc R U . . .
H9B H 0.5688 0.4418 0.4797 0.083 Uiso 1 1 calc R U . . .
H9C H 0.6372 0.4643 0.5122 0.083 Uiso 1 1 calc R U . . .
C10 C 0.8118(4) 0.5096(2) 0.4996(2) 0.0433(15) Uani 1 1 d . U . . .
C11 C 0.7650(5) 0.5488(3) 0.5294(2) 0.058(2) Uani 1 1 d . U . . .
H11A H 0.7552 0.5812 0.5129 0.086 Uiso 1 1 calc R U . . .
H11B H 0.7973 0.5565 0.5558 0.086 Uiso 1 1 calc R U . . .
H11C H 0.7128 0.5334 0.5382 0.086 Uiso 1 1 calc R U . . .
C12 C 0.8197(5) 0.4565(3) 0.5243(2) 0.0530(18) Uani 1 1 d . U . . .
H12A H 0.7655 0.4439 0.5327 0.080 Uiso 1 1 calc R U . . .
H12B H 0.8529 0.4611 0.5509 0.080 Uiso 1 1 calc R U . . .
H12C H 0.8457 0.4308 0.5048 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8975(4) 0.5305(3) 0.4921(2) 0.0499(17) Uani 1 1 d . U . . .
H13A H 0.9277 0.5063 0.4730 0.075 Uiso 1 1 calc R U . . .
H13B H 0.9256 0.5339 0.5205 0.075 Uiso 1 1 calc R U . . .
H13C H 0.8945 0.5648 0.4777 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.1950(17) . ?
Cu1 Cl1 2.3747(16) . ?
Cu1 Cl1 2.4315(17) 2_655 ?
Cu1 Cl1 2.5269(16) 4 ?
Cu1 Cu1 2.9369(16) 3_655 ?
Fe1 C4 2.057(7) 3_655 ?
Fe1 C4 2.057(7) . ?
Fe1 C5 2.056(6) . ?
Fe1 C5 2.056(6) 3_655 ?
Fe1 C3 2.061(7) . ?
Fe1 C3 2.061(7) 3_655 ?
Fe1 C2 2.062(7) . ?
Fe1 C2 2.062(7) 3_655 ?
Fe1 C1 2.085(6) . ?
Fe1 C1 2.085(6) 3_655 ?
Cl1 Cu1 2.4315(17) 2_655 ?
Cl1 Cu1 2.5270(16) 4 ?
P1 C1 1.821(6) . ?
P1 C10 1.885(7) . ?
P1 C6 1.917(7) . ?
C1 C2 1.431(9) . ?
C1 C5 1.439(9) . ?
C2 C3 1.444(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.533(9) . ?
C6 C9 1.543(9) . ?
C6 C7 1.541(10) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.525(10) . ?
C10 C11 1.550(9) . ?
C10 C12 1.554(9) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cl1 132.25(7) . . ?
P1 Cu1 Cl1 115.35(7) . 2_655 ?
Cl1 Cu1 Cl1 94.05(6) . 2_655 ?
P1 Cu1 Cl1 116.84(6) . 4 ?
Cl1 Cu1 Cl1 87.06(6) . 4 ?
Cl1 Cu1 Cl1 105.70(5) 2_655 4 ?
P1 Cu1 Cu1 125.43(5) . 3_655 ?
Cl1 Cu1 Cu1 102.10(4) . 3_655 ?
Cl1 Cu1 Cu1 55.20(4) 2_655 3_655 ?
Cl1 Cu1 Cu1 52.19(4) 4 3_655 ?
C4 Fe1 C4 104.0(4) 3_655 . ?
C4 Fe1 C5 116.7(3) 3_655 . ?
C4 Fe1 C5 40.5(3) . . ?
C4 Fe1 C5 40.5(3) 3_655 3_655 ?
C4 Fe1 C5 116.7(3) . 3_655 ?
C5 Fe1 C5 150.7(4) . 3_655 ?
C4 Fe1 C3 123.2(3) 3_655 . ?
C4 Fe1 C3 40.0(3) . . ?
C5 Fe1 C3 67.9(3) . . ?
C5 Fe1 C3 106.7(3) 3_655 . ?
C4 Fe1 C3 40.0(3) 3_655 3_655 ?
C4 Fe1 C3 123.2(3) . 3_655 ?
C5 Fe1 C3 106.7(3) . 3_655 ?
C5 Fe1 C3 67.9(3) 3_655 3_655 ?
C3 Fe1 C3 159.5(4) . 3_655 ?
C4 Fe1 C2 162.6(3) 3_655 . ?
C4 Fe1 C2 68.1(3) . . ?
C5 Fe1 C2 68.1(3) . . ?
C5 Fe1 C2 127.7(3) 3_655 . ?
C3 Fe1 C2 41.0(3) . . ?
C3 Fe1 C2 157.3(3) 3_655 . ?
C4 Fe1 C2 68.1(3) 3_655 3_655 ?
C4 Fe1 C2 162.6(3) . 3_655 ?
C5 Fe1 C2 127.7(3) . 3_655 ?
C5 Fe1 C2 68.1(3) 3_655 3_655 ?
C3 Fe1 C2 157.3(3) . 3_655 ?
C3 Fe1 C2 41.0(3) 3_655 3_655 ?
C2 Fe1 C2 123.7(3) . 3_655 ?
C4 Fe1 C1 152.9(3) 3_655 . ?
C4 Fe1 C1 68.2(2) . . ?
C5 Fe1 C1 40.7(2) . . ?
C5 Fe1 C1 166.4(3) 3_655 . ?
C3 Fe1 C1 68.3(2) . . ?
C3 Fe1 C1 121.3(3) 3_655 . ?
C2 Fe1 C1 40.4(2) . . ?
C2 Fe1 C1 111.3(2) 3_655 . ?
C4 Fe1 C1 68.2(2) 3_655 3_655 ?
C4 Fe1 C1 152.9(3) . 3_655 ?
C5 Fe1 C1 166.4(3) . 3_655 ?
C5 Fe1 C1 40.7(2) 3_655 3_655 ?
C3 Fe1 C1 121.3(3) . 3_655 ?
C3 Fe1 C1 68.3(2) 3_655 3_655 ?
C2 Fe1 C1 111.3(2) . 3_655 ?
C2 Fe1 C1 40.4(2) 3_655 3_655 ?
C1 Fe1 C1 130.1(3) . 3_655 ?
Cu1 Cl1 Cu1 84.76(5) . 2_655 ?
Cu1 Cl1 Cu1 88.57(5) . 4 ?
Cu1 Cl1 Cu1 72.61(5) 2_655 4 ?
C1 P1 C10 108.3(3) . . ?
C1 P1 C6 101.3(3) . . ?
C10 P1 C6 110.6(3) . . ?
C1 P1 Cu1 111.7(2) . . ?
C10 P1 Cu1 113.2(2) . . ?
C6 P1 Cu1 111.1(2) . . ?
C2 C1 C5 106.9(5) . . ?
C2 C1 P1 119.5(5) . . ?
C5 C1 P1 132.6(5) . . ?
C2 C1 Fe1 69.0(4) . . ?
C5 C1 Fe1 68.6(4) . . ?
P1 C1 Fe1 135.6(3) . . ?
C1 C2 C3 108.1(6) . . ?
C1 C2 Fe1 70.7(4) . . ?
C3 C2 Fe1 69.5(4) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe1 C2 H2 125.5 . . ?
C4 C3 C2 108.0(6) . . ?
C4 C3 Fe1 69.8(4) . . ?
C2 C3 Fe1 69.5(4) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 108.6(6) . . ?
C3 C4 Fe1 70.2(4) . . ?
C5 C4 Fe1 69.7(4) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.4(6) . . ?
C4 C5 Fe1 69.8(4) . . ?
C1 C5 Fe1 70.7(4) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.3 . . ?
C8 C6 C9 110.5(6) . . ?
C8 C6 C7 109.1(6) . . ?
C9 C6 C7 107.5(6) . . ?
C8 C6 P1 114.6(5) . . ?
C9 C6 P1 109.0(5) . . ?
C7 C6 P1 105.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C11 108.6(6) . . ?
C13 C10 C12 107.5(6) . . ?
C11 C10 C12 109.2(5) . . ?
C13 C10 P1 107.4(4) . . ?
C11 C10 P1 116.2(5) . . ?
C12 C10 P1 107.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 P1 C1 C2 165.6(5) . . . . ?
C6 P1 C1 C2 -78.0(6) . . . . ?
Cu1 P1 C1 C2 40.3(6) . . . . ?
C10 P1 C1 C5 -27.1(7) . . . . ?
C6 P1 C1 C5 89.3(7) . . . . ?
Cu1 P1 C1 C5 -152.4(6) . . . . ?
C10 P1 C1 Fe1 76.2(5) . . . . ?
C6 P1 C1 Fe1 -167.4(5) . . . . ?
Cu1 P1 C1 Fe1 -49.1(5) . . . . ?
C5 C1 C2 C3 -1.4(7) . . . . ?
P1 C1 C2 C3 168.9(5) . . . . ?
Fe1 C1 C2 C3 -59.6(5) . . . . ?
C5 C1 C2 Fe1 58.3(4) . . . . ?
P1 C1 C2 Fe1 -131.5(5) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
Fe1 C2 C3 C4 -59.5(5) . . . . ?
C1 C2 C3 Fe1 60.4(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
Fe1 C3 C4 C5 -59.4(5) . . . . ?
C2 C3 C4 Fe1 59.3(5) . . . . ?
C3 C4 C5 C1 -0.8(8) . . . . ?
Fe1 C4 C5 C1 -60.5(5) . . . . ?
C3 C4 C5 Fe1 59.7(5) . . . . ?
C2 C1 C5 C4 1.3(8) . . . . ?
P1 C1 C5 C4 -167.1(6) . . . . ?
Fe1 C1 C5 C4 59.8(5) . . . . ?
C2 C1 C5 Fe1 -58.5(4) . . . . ?
P1 C1 C5 Fe1 133.0(6) . . . . ?
C1 P1 C10 C13 -50.8(5) . . . . ?
C6 P1 C10 C13 -161.0(4) . . . . ?
Cu1 P1 C10 C13 73.6(4) . . . . ?
C1 P1 C10 C11 71.0(6) . . . . ?
C6 P1 C10 C11 -39.2(6) . . . . ?
Cu1 P1 C10 C11 -164.6(5) . . . . ?
C1 P1 C10 C12 -166.3(5) . . . . ?
C6 P1 C10 C12 83.5(5) . . . . ?
Cu1 P1 C10 C12 -41.9(5) . . . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-4




_database_code_depnum_ccdc_archive 'CCDC 1002754'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_r1914_sq

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H132 Br6 Cu6 Fe3 P6'
_chemical_formula_sum            'C78 H132 Br6 Cu6 Fe3 P6'
_chemical_formula_weight         2283.90

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'
Br Br -0.2901 2.4595 '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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0968(8)
_cell_length_b                   17.6712(10)
_cell_length_c                   19.1629(11)
_cell_angle_alpha                68.193(3)
_cell_angle_beta                 69.974(2)
_cell_angle_gamma                82.735(2)
_cell_volume                     4459.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.36

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    4.709
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3173
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   'sadabs v2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62251
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20289
_reflns_number_gt                13723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+2.5159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20289
_refine_ls_number_parameters     928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.06539(3) 0.89541(3) 0.45956(3) 0.01983(11) Uani 1 1 d . . . . .
Br2 Br -0.03598(4) 0.71787(3) 0.38447(3) 0.03013(13) Uani 1 1 d . . . . .
Br3 Br -0.00400(3) 0.92559(3) 0.22998(3) 0.02192(12) Uani 1 1 d . . . . .
Br4 Br 0.47877(3) 0.57474(3) 0.20743(3) 0.02899(13) Uani 1 1 d . . . . .
Br5 Br 0.63732(3) 0.76711(3) 0.11102(3) 0.02296(12) Uani 1 1 d . . . . .
Br6 Br 0.70674(3) 0.60731(3) 0.02092(3) 0.02206(11) Uani 1 1 d . . . . .
Cu1 Cu -0.09838(4) 0.75275(3) 0.50118(3) 0.01934(13) Uani 1 1 d . . . . .
Cu2 Cu -0.12618(4) 0.88482(4) 0.35879(3) 0.02247(14) Uani 1 1 d . . . . .
Cu3 Cu 0.06792(4) 0.83828(4) 0.32802(3) 0.02158(14) Uani 1 1 d . . . . .
Cu4 Cu 0.53783(4) 0.67945(4) 0.07483(4) 0.03569(18) Uani 1 1 d . . . . .
Cu5 Cu 0.64909(4) 0.60358(4) 0.16468(3) 0.02675(16) Uani 1 1 d . . . . .
Cu6 Cu 0.77640(4) 0.72077(4) 0.02764(3) 0.02005(14) Uani 1 1 d . . . . .
Fe1 Fe -0.39029(4) 0.76457(4) 0.56883(4) 0.01365(14) Uani 1 1 d . . . . .
Fe2 Fe 0.30629(4) 0.83880(4) 0.12877(4) 0.01352(14) Uani 1 1 d . . . . .
Fe3 Fe 0.95416(4) 0.61784(4) 0.16089(4) 0.01426(14) Uani 1 1 d . . . . .
P1 P -0.18336(8) 0.67081(7) 0.61780(7) 0.0152(3) Uani 1 1 d . . . . .
P2 P -0.27691(8) 0.91023(7) 0.37034(7) 0.0140(3) Uani 1 1 d . . . . .
P3 P 0.21358(8) 0.84493(7) 0.32623(7) 0.0143(3) Uani 1 1 d . . . . .
P4 P 0.44634(8) 0.73307(7) -0.00096(7) 0.0151(3) Uani 1 1 d . . . . .
P5 P 0.71690(8) 0.53314(7) 0.25492(7) 0.0145(3) Uani 1 1 d . . . . .
P6 P 0.92332(8) 0.76337(7) -0.01654(7) 0.0141(3) Uani 1 1 d . . . . .
C1 C -0.3595(3) 0.8324(3) 0.4478(2) 0.0139(10) Uani 1 1 d . . . . .
C2 C -0.3366(3) 0.7476(3) 0.4621(2) 0.0157(10) Uani 1 1 d . . . . .
H2 H -0.2759 0.7263 0.4428 0.019 Uiso 1 1 calc R U . . .
C3 C -0.4198(3) 0.7017(3) 0.5097(2) 0.0177(10) Uani 1 1 d . . . . .
H3 H -0.4247 0.6441 0.5273 0.021 Uiso 1 1 calc R U . . .
C4 C -0.4949(3) 0.7557(3) 0.5271(3) 0.0204(11) Uani 1 1 d . . . . .
H4 H -0.5585 0.7407 0.5581 0.024 Uiso 1 1 calc R U . . .
C5 C -0.4582(3) 0.8358(3) 0.4899(2) 0.0165(10) Uani 1 1 d . . . . .
H5 H -0.4930 0.8839 0.4924 0.020 Uiso 1 1 calc R U . . .
C6 C -0.3006(3) 0.7143(3) 0.6363(2) 0.0145(10) Uani 1 1 d . . . . .
C7 C -0.3111(3) 0.8011(3) 0.6185(2) 0.0151(10) Uani 1 1 d . . . . .
H7 H -0.2616 0.8401 0.5902 0.018 Uiso 1 1 calc R U . . .
C8 C -0.4079(3) 0.8184(3) 0.6504(3) 0.0185(10) Uani 1 1 d . . . . .
H8 H -0.4339 0.8708 0.6481 0.022 Uiso 1 1 calc R U . . .
C9 C -0.4589(3) 0.7444(3) 0.6862(2) 0.0183(10) Uani 1 1 d . . . . .
H9 H -0.5252 0.7387 0.7110 0.022 Uiso 1 1 calc R U . . .
C10 C -0.3941(3) 0.6802(3) 0.6786(2) 0.0167(10) Uani 1 1 d . . . . .
H10 H -0.4097 0.6240 0.6980 0.020 Uiso 1 1 calc R U . . .
C11 C -0.3091(3) 1.0104(3) 0.3863(3) 0.0176(10) Uani 1 1 d . . . . .
C12 C -0.2250(3) 1.0685(3) 0.3354(3) 0.0273(12) Uani 1 1 d . . . . .
H12A H -0.1691 1.0443 0.3503 0.041 Uiso 1 1 calc R U . . .
H12B H -0.2394 1.1205 0.3442 0.041 Uiso 1 1 calc R U . . .
H12C H -0.2129 1.0777 0.2793 0.041 Uiso 1 1 calc R U . . .
C13 C -0.3221(3) 0.9945(3) 0.4739(3) 0.0201(11) Uani 1 1 d . . . . .
H13A H -0.3781 0.9605 0.5080 0.030 Uiso 1 1 calc R U . . .
H13B H -0.3301 1.0465 0.4827 0.030 Uiso 1 1 calc R U . . .
H13C H -0.2665 0.9664 0.4869 0.030 Uiso 1 1 calc R U . . .
C14 C -0.3983(3) 1.0516(3) 0.3685(3) 0.0244(12) Uani 1 1 d . . . . .
H14A H -0.3889 1.0666 0.3118 0.037 Uiso 1 1 calc R U . . .
H14B H -0.4113 1.1007 0.3827 0.037 Uiso 1 1 calc R U . . .
H14C H -0.4516 1.0138 0.3995 0.037 Uiso 1 1 calc R U . . .
C15 C -0.3057(3) 0.9122(3) 0.2807(2) 0.0159(10) Uani 1 1 d . . . . .
C16 C -0.2575(3) 0.9859(3) 0.2072(3) 0.0230(11) Uani 1 1 d . . . . .
H16A H -0.2870 1.0364 0.2141 0.034 Uiso 1 1 calc R U . . .
H16B H -0.2644 0.9816 0.1598 0.034 Uiso 1 1 calc R U . . .
H16C H -0.1903 0.9864 0.2009 0.034 Uiso 1 1 calc R U . . .
C17 C -0.2626(3) 0.8348(3) 0.2655(3) 0.0223(11) Uani 1 1 d . . . . .
H17A H -0.1940 0.8367 0.2518 0.033 Uiso 1 1 calc R U . . .
H17B H -0.2784 0.8308 0.2214 0.033 Uiso 1 1 calc R U . . .
H17C H -0.2878 0.7873 0.3133 0.033 Uiso 1 1 calc R U . . .
C18 C -0.4117(3) 0.9116(3) 0.2922(3) 0.0208(11) Uani 1 1 d . . . . .
H18A H -0.4404 0.8616 0.3354 0.031 Uiso 1 1 calc R U . . .
H18B H -0.4202 0.9137 0.2430 0.031 Uiso 1 1 calc R U . . .
H18C H -0.4420 0.9590 0.3055 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1880(3) 0.5635(3) 0.6222(3) 0.0176(10) Uani 1 1 d . . . . .
C20 C -0.2451(4) 0.5647(3) 0.5690(3) 0.0242(11) Uani 1 1 d . . . . .
H20A H -0.3115 0.5760 0.5936 0.036 Uiso 1 1 calc R U . . .
H20B H -0.2400 0.5116 0.5627 0.036 Uiso 1 1 calc R U . . .
H20C H -0.2204 0.6072 0.5169 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0871(3) 0.5370(3) 0.5848(3) 0.0221(11) Uani 1 1 d . . . . .
H21A H -0.0620 0.5735 0.5295 0.033 Uiso 1 1 calc R U . . .
H21B H -0.0882 0.4810 0.5865 0.033 Uiso 1 1 calc R U . . .
H21C H -0.0469 0.5397 0.6145 0.033 Uiso 1 1 calc R U . . .
C22 C -0.2310(4) 0.4998(3) 0.7055(3) 0.0243(11) Uani 1 1 d . . . . .
H22A H -0.1910 0.4947 0.7380 0.036 Uiso 1 1 calc R U . . .
H22B H -0.2350 0.4470 0.7010 0.036 Uiso 1 1 calc R U . . .
H22C H -0.2942 0.5173 0.7306 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1532(3) 0.6717(3) 0.7053(3) 0.0188(11) Uani 1 1 d . . . . .
C24 C -0.1368(4) 0.7609(3) 0.6906(3) 0.0288(12) Uani 1 1 d . . . . .
H24A H -0.0894 0.7849 0.6386 0.043 Uiso 1 1 calc R U . . .
H24B H -0.1146 0.7637 0.7320 0.043 Uiso 1 1 calc R U . . .
H24C H -0.1961 0.7912 0.6919 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0603(3) 0.6246(3) 0.7066(3) 0.0263(12) Uani 1 1 d . . . . .
H25A H -0.0712 0.5665 0.7210 0.039 Uiso 1 1 calc R U . . .
H25B H -0.0378 0.6324 0.7457 0.039 Uiso 1 1 calc R U . . .
H25C H -0.0129 0.6450 0.6540 0.039 Uiso 1 1 calc R U . . .
C26 C -0.2303(3) 0.6353(3) 0.7862(3) 0.0264(12) Uani 1 1 d . . . . .
H26A H -0.2902 0.6631 0.7842 0.040 Uiso 1 1 calc R U . . .
H26B H -0.2121 0.6425 0.8278 0.040 Uiso 1 1 calc R U . . .
H26C H -0.2373 0.5770 0.7981 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3376(3) 0.7687(3) 0.0567(3) 0.0151(10) Uani 1 1 d . . . . .
C28 C 0.2923(3) 0.7216(3) 0.1385(3) 0.0156(10) Uani 1 1 d . . . . .
H28 H 0.3185 0.6751 0.1697 0.019 Uiso 1 1 calc R U . . .
C29 C 0.2026(3) 0.7551(3) 0.1655(3) 0.0196(11) Uani 1 1 d . . . . .
H29 H 0.1581 0.7342 0.2171 0.024 Uiso 1 1 calc R U . . .
C30 C 0.1902(3) 0.8255(3) 0.1021(3) 0.0202(11) Uani 1 1 d . . . . .
H30 H 0.1369 0.8604 0.1041 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2730(3) 0.8338(3) 0.0351(3) 0.0175(10) Uani 1 1 d . . . . .
H31 H 0.2838 0.8754 -0.0156 0.021 Uiso 1 1 calc R U . . .
C32 C 0.2943(3) 0.8713(3) 0.2251(3) 0.0144(10) Uani 1 1 d . . . . .
C33 C 0.3890(3) 0.8464(3) 0.1929(3) 0.0160(10) Uani 1 1 d . . . . .
H33 H 0.4219 0.8030 0.2209 0.019 Uiso 1 1 calc R U . . .
C34 C 0.4254(3) 0.8971(3) 0.1125(3) 0.0189(10) Uani 1 1 d . . . . .
H34 H 0.4866 0.8937 0.0773 0.023 Uiso 1 1 calc R U . . .
C35 C 0.3547(3) 0.9539(3) 0.0935(3) 0.0198(11) Uani 1 1 d . . . . .
H35 H 0.3606 0.9957 0.0435 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2740(3) 0.9378(3) 0.1615(3) 0.0159(10) Uani 1 1 d . . . . .
H36 H 0.2158 0.9663 0.1647 0.019 Uiso 1 1 calc R U . . .
C37 C 0.2546(3) 0.7465(3) 0.3886(3) 0.0223(11) Uani 1 1 d . . . . .
C38 C 0.2615(4) 0.6846(3) 0.3482(3) 0.0277(12) Uani 1 1 d . . . . .
H38A H 0.2015 0.6828 0.3397 0.042 Uiso 1 1 calc R U . . .
H38B H 0.2753 0.6305 0.3821 0.042 Uiso 1 1 calc R U . . .
H38C H 0.3120 0.7008 0.2970 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3502(4) 0.7494(3) 0.4009(3) 0.0330(13) Uani 1 1 d . . . . .
H39A H 0.3986 0.7722 0.3493 0.049 Uiso 1 1 calc R U . . .
H39B H 0.3683 0.6941 0.4289 0.049 Uiso 1 1 calc R U . . .
H39C H 0.3440 0.7837 0.4325 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1777(4) 0.7151(3) 0.4703(3) 0.0302(13) Uani 1 1 d . . . . .
H40A H 0.1733 0.7516 0.4993 0.045 Uiso 1 1 calc R U . . .
H40B H 0.1941 0.6601 0.5006 0.045 Uiso 1 1 calc R U . . .
H40C H 0.1170 0.7136 0.4629 0.045 Uiso 1 1 calc R U . . .
C41 C 0.2335(3) 0.9333(3) 0.3530(3) 0.0192(10) Uani 1 1 d . . . . .
C42 C 0.3374(3) 0.9571(3) 0.3253(3) 0.0279(12) Uani 1 1 d . . . . .
H42A H 0.3724 0.9112 0.3516 0.042 Uiso 1 1 calc R U . . .
H42B H 0.3423 1.0042 0.3390 0.042 Uiso 1 1 calc R U . . .
H42C H 0.3639 0.9710 0.2677 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1797(4) 1.0066(3) 0.3126(3) 0.0262(12) Uani 1 1 d . . . . .
H43A H 0.2094 1.0242 0.2549 0.039 Uiso 1 1 calc R U . . .
H43B H 0.1812 1.0515 0.3306 0.039 Uiso 1 1 calc R U . . .
H43C H 0.1141 0.9910 0.3266 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1906(3) 0.9124(3) 0.4431(3) 0.0267(12) Uani 1 1 d . . . . .
H44A H 0.1270 0.8903 0.4612 0.040 Uiso 1 1 calc R U . . .
H44B H 0.1874 0.9617 0.4557 0.040 Uiso 1 1 calc R U . . .
H44C H 0.2301 0.8717 0.4697 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4001(3) 0.6527(3) -0.0237(3) 0.0158(10) Uani 1 1 d . . . . .
C46 C 0.4800(3) 0.6242(3) -0.0838(3) 0.0258(12) Uani 1 1 d . . . . .
H46A H 0.4978 0.6688 -0.1353 0.039 Uiso 1 1 calc R U . . .
H46B H 0.4585 0.5774 -0.0896 0.039 Uiso 1 1 calc R U . . .
H46C H 0.5346 0.6083 -0.0650 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3697(3) 0.5795(3) 0.0537(3) 0.0215(11) Uani 1 1 d . . . . .
H47A H 0.4238 0.5595 0.0729 0.032 Uiso 1 1 calc R U . . .
H47B H 0.3466 0.5360 0.0442 0.032 Uiso 1 1 calc R U . . .
H47C H 0.3194 0.5960 0.0937 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3147(3) 0.6806(3) -0.0532(3) 0.0242(11) Uani 1 1 d . . . . .
H48A H 0.2664 0.7024 -0.0162 0.036 Uiso 1 1 calc R U . . .
H48B H 0.2889 0.6341 -0.0562 0.036 Uiso 1 1 calc R U . . .
H48C H 0.3344 0.7231 -0.1059 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5020(3) 0.8198(3) -0.0956(3) 0.0201(11) Uani 1 1 d . . . . .
C50 C 0.6024(3) 0.7937(3) -0.1351(3) 0.0302(13) Uani 1 1 d . . . . .
H50A H 0.6356 0.7721 -0.0959 0.045 Uiso 1 1 calc R U . . .
H50B H 0.6367 0.8409 -0.1789 0.045 Uiso 1 1 calc R U . . .
H50C H 0.5986 0.7514 -0.1557 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4483(3) 0.8486(3) -0.1555(3) 0.0262(12) Uani 1 1 d . . . . .
H51A H 0.4469 0.8048 -0.1749 0.039 Uiso 1 1 calc R U . . .
H51B H 0.4798 0.8964 -0.2002 0.039 Uiso 1 1 calc R U . . .
H51C H 0.3836 0.8630 -0.1298 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5126(4) 0.8912(3) -0.0736(3) 0.0298(13) Uani 1 1 d . . . . .
H52A H 0.4501 0.9099 -0.0483 0.045 Uiso 1 1 calc R U . . .
H52B H 0.5456 0.9357 -0.1216 0.045 Uiso 1 1 calc R U . . .
H52C H 0.5490 0.8742 -0.0366 0.045 Uiso 1 1 calc R U . . .
C53 C 0.8255(3) 0.5749(3) 0.2464(2) 0.0148(10) Uani 1 1 d . . . . .
C54 C 0.9015(3) 0.5382(3) 0.2753(3) 0.0181(10) Uani 1 1 d . . . . .
H54 H 0.9142 0.4814 0.2935 0.022 Uiso 1 1 calc R U . . .
C55 C 0.9553(3) 0.6002(3) 0.2725(3) 0.0211(11) Uani 1 1 d . . . . .
H55 H 1.0096 0.5923 0.2888 0.025 Uiso 1 1 calc R U . . .
C56 C 0.9133(3) 0.6761(3) 0.2410(2) 0.0178(10) Uani 1 1 d . . . . .
H56 H 0.9345 0.7282 0.2325 0.021 Uiso 1 1 calc R U . . .
C57 C 0.8349(3) 0.6611(3) 0.2246(2) 0.0152(10) Uani 1 1 d . . . . .
H57 H 0.7946 0.7015 0.2025 0.018 Uiso 1 1 calc R U . . .
C58 C 0.9864(3) 0.6846(3) 0.0406(2) 0.0138(10) Uani 1 1 d . . . . .
C59 C 1.0619(3) 0.6870(3) 0.0691(3) 0.0167(10) Uani 1 1 d . . . . .
H59 H 1.0868 0.7346 0.0672 0.020 Uiso 1 1 calc R U . . .
C60 C 1.0930(3) 0.6066(3) 0.1002(3) 0.0221(11) Uani 1 1 d . . . . .
H60 H 1.1431 0.5914 0.1221 0.027 Uiso 1 1 calc R U . . .
C61 C 1.0379(3) 0.5525(3) 0.0937(3) 0.0200(11) Uani 1 1 d . . . . .
H61 H 1.0443 0.4949 0.1102 0.024 Uiso 1 1 calc R U . . .
C62 C 0.9709(3) 0.5997(3) 0.0579(3) 0.0177(10) Uani 1 1 d . . . . .
H62 H 0.9239 0.5789 0.0471 0.021 Uiso 1 1 calc R U . . .
C63 C 0.7406(3) 0.4253(3) 0.2563(3) 0.0214(11) Uani 1 1 d . . . . .
C64 C 0.8238(3) 0.4324(3) 0.1795(3) 0.0303(13) Uani 1 1 d . . . . .
H64A H 0.8089 0.4735 0.1340 0.045 Uiso 1 1 calc R U . . .
H64B H 0.8341 0.3796 0.1721 0.045 Uiso 1 1 calc R U . . .
H64C H 0.8809 0.4486 0.1838 0.045 Uiso 1 1 calc R U . . .
C65 C 0.7654(3) 0.3629(3) 0.3281(3) 0.0301(13) Uani 1 1 d . . . . .
H65A H 0.8201 0.3824 0.3332 0.045 Uiso 1 1 calc R U . . .
H65B H 0.7805 0.3104 0.3203 0.045 Uiso 1 1 calc R U . . .
H65C H 0.7115 0.3563 0.3764 0.045 Uiso 1 1 calc R U . . .
C66 C 0.6555(3) 0.3945(3) 0.2483(3) 0.0265(12) Uani 1 1 d . . . . .
H66A H 0.6012 0.3889 0.2961 0.040 Uiso 1 1 calc R U . . .
H66B H 0.6704 0.3415 0.2417 0.040 Uiso 1 1 calc R U . . .
H66C H 0.6405 0.4335 0.2019 0.040 Uiso 1 1 calc R U . . .
C67 C 0.6410(3) 0.5345(3) 0.3567(3) 0.0176(10) Uani 1 1 d . . . . .
C68 C 0.6963(3) 0.5131(3) 0.4155(3) 0.0292(13) Uani 1 1 d . . . . .
H68A H 0.7260 0.4596 0.4201 0.044 Uiso 1 1 calc R U . . .
H68B H 0.6531 0.5116 0.4676 0.044 Uiso 1 1 calc R U . . .
H68C H 0.7450 0.5544 0.3963 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5577(3) 0.4762(3) 0.3911(3) 0.0232(11) Uani 1 1 d . . . . .
H69A H 0.5246 0.4880 0.3522 0.035 Uiso 1 1 calc R U . . .
H69B H 0.5143 0.4833 0.4397 0.035 Uiso 1 1 calc R U . . .
H69C H 0.5807 0.4199 0.4034 0.035 Uiso 1 1 calc R U . . .
C70 C 0.6019(3) 0.6213(3) 0.3441(3) 0.0251(12) Uani 1 1 d . . . . .
H70A H 0.6544 0.6601 0.3196 0.038 Uiso 1 1 calc R U . . .
H70B H 0.5632 0.6254 0.3954 0.038 Uiso 1 1 calc R U . . .
H70C H 0.5633 0.6339 0.3092 0.038 Uiso 1 1 calc R U . . .
C71 C 0.9355(3) 0.8633(3) -0.0060(3) 0.0168(10) Uani 1 1 d . . . . .
C72 C 1.0343(3) 0.9014(3) -0.0471(3) 0.0200(11) Uani 1 1 d . . . . .
H72A H 1.0809 0.8605 -0.0314 0.030 Uiso 1 1 calc R U . . .
H72B H 1.0365 0.9477 -0.0313 0.030 Uiso 1 1 calc R U . . .
H72C H 1.0486 0.9202 -0.1047 0.030 Uiso 1 1 calc R U . . .
C73 C 0.9068(3) 0.8487(3) 0.0817(3) 0.0230(11) Uani 1 1 d . . . . .
H73A H 0.8433 0.8253 0.1081 0.034 Uiso 1 1 calc R U . . .
H73B H 0.9073 0.9005 0.0893 0.034 Uiso 1 1 calc R U . . .
H73C H 0.9513 0.8108 0.1046 0.034 Uiso 1 1 calc R U . . .
C74 C 0.8630(3) 0.9225(3) -0.0379(3) 0.0252(12) Uani 1 1 d . . . . .
H74A H 0.8786 0.9328 -0.0947 0.038 Uiso 1 1 calc R U . . .
H74B H 0.8644 0.9739 -0.0299 0.038 Uiso 1 1 calc R U . . .
H74C H 0.7999 0.8984 -0.0096 0.038 Uiso 1 1 calc R U . . .
C75 C 0.9937(3) 0.7664(3) -0.1207(3) 0.0181(10) Uani 1 1 d . . . . .
C76 C 1.1003(3) 0.7671(3) -0.1375(3) 0.0261(12) Uani 1 1 d . . . . .
H76A H 1.1179 0.8167 -0.1339 0.039 Uiso 1 1 calc R U . . .
H76B H 1.1330 0.7660 -0.1910 0.039 Uiso 1 1 calc R U . . .
H76C H 1.1183 0.7192 -0.0985 0.039 Uiso 1 1 calc R U . . .
C77 C 0.9643(4) 0.8406(3) -0.1823(3) 0.0297(13) Uani 1 1 d . . . . .
H77A H 0.8958 0.8398 -0.1705 0.045 Uiso 1 1 calc R U . . .
H77B H 0.9960 0.8385 -0.2355 0.045 Uiso 1 1 calc R U . . .
H77C H 0.9823 0.8908 -0.1800 0.045 Uiso 1 1 calc R U . . .
C78 C 0.9679(3) 0.6893(3) -0.1271(3) 0.0214(11) Uani 1 1 d . . . . .
H78A H 0.9833 0.6415 -0.0865 0.032 Uiso 1 1 calc R U . . .
H78B H 1.0035 0.6873 -0.1798 0.032 Uiso 1 1 calc R U . . .
H78C H 0.9002 0.6895 -0.1191 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4064(8) . ?
Br1 Cu2 2.4763(7) . ?
Br2 Cu1 2.3884(8) . ?
Br2 Cu3 2.4759(8) . ?
Br3 Cu3 2.4308(7) . ?
Br3 Cu2 2.4311(7) . ?
Br4 Cu4 2.4592(8) . ?
Br4 Cu5 2.4740(8) . ?
Br5 Cu6 2.4232(7) . ?
Br5 Cu5 2.6883(8) . ?
Br5 Cu4 2.6900(9) . ?
Br6 Cu6 2.4413(8) . ?
Br6 Cu5 2.5669(8) . ?
Br6 Cu4 2.7471(8) . ?
Cu1 P1 2.1998(13) . ?
Cu1 Cu2 2.9789(8) . ?
Cu2 P2 2.2134(12) . ?
Cu2 Cu3 2.8597(8) . ?
Cu3 P3 2.2048(13) . ?
Cu4 P4 2.2216(13) . ?
Cu4 Cu5 2.6980(8) . ?
Cu5 P5 2.2088(12) . ?
Cu5 Cu6 2.8962(8) . ?
Cu6 P6 2.2059(13) . ?
Fe1 C3 2.030(4) . ?
Fe1 C9 2.039(4) . ?
Fe1 C8 2.043(4) . ?
Fe1 C4 2.045(4) . ?
Fe1 C7 2.045(4) . ?
Fe1 C2 2.047(4) . ?
Fe1 C5 2.060(4) . ?
Fe1 C10 2.063(4) . ?
Fe1 C6 2.081(4) . ?
Fe1 C1 2.090(4) . ?
Fe2 C36 2.021(4) . ?
Fe2 C35 2.036(5) . ?
Fe2 C28 2.041(4) . ?
Fe2 C29 2.047(5) . ?
Fe2 C30 2.047(4) . ?
Fe2 C31 2.056(4) . ?
Fe2 C34 2.058(4) . ?
Fe2 C32 2.074(4) . ?
Fe2 C33 2.074(4) . ?
Fe2 C27 2.083(4) . ?
Fe3 C57 2.038(4) . ?
Fe3 C56 2.041(5) . ?
Fe3 C62 2.043(4) . ?
Fe3 C59 2.044(4) . ?
Fe3 C60 2.045(4) . ?
Fe3 C55 2.050(4) . ?
Fe3 C61 2.052(5) . ?
Fe3 C54 2.054(4) . ?
Fe3 C58 2.074(4) . ?
Fe3 C53 2.074(4) . ?
P1 C6 1.811(4) . ?
P1 C19 1.877(5) . ?
P1 C23 1.888(5) . ?
P2 C1 1.816(4) . ?
P2 C11 1.883(5) . ?
P2 C15 1.898(4) . ?
P3 C32 1.820(5) . ?
P3 C37 1.878(5) . ?
P3 C41 1.900(5) . ?
P4 C27 1.824(5) . ?
P4 C49 1.887(5) . ?
P4 C45 1.902(5) . ?
P5 C53 1.815(4) . ?
P5 C63 1.885(5) . ?
P5 C67 1.902(4) . ?
P6 C58 1.813(4) . ?
P6 C71 1.888(5) . ?
P6 C75 1.897(5) . ?
C1 C5 1.436(6) . ?
C1 C2 1.438(6) . ?
C2 C3 1.413(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.442(6) . ?
C6 C7 1.443(6) . ?
C7 C8 1.420(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.530(6) . ?
C11 C12 1.534(6) . ?
C11 C13 1.541(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.523(6) . ?
C15 C18 1.539(6) . ?
C15 C16 1.545(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.537(6) . ?
C19 C21 1.540(6) . ?
C19 C22 1.542(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.532(6) . ?
C23 C25 1.540(6) . ?
C23 C26 1.544(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.434(6) . ?
C27 C31 1.444(6) . ?
C28 C29 1.413(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.425(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.428(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.435(6) . ?
C32 C36 1.436(6) . ?
C33 C34 1.413(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.415(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.534(6) . ?
C37 C40 1.543(7) . ?
C37 C39 1.550(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(6) . ?
C41 C43 1.535(6) . ?
C41 C44 1.536(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.531(6) . ?
C45 C48 1.533(6) . ?
C45 C46 1.536(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.513(7) . ?
C49 C51 1.526(6) . ?
C49 C50 1.543(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.423(6) . ?
C53 C57 1.433(6) . ?
C54 C55 1.420(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.419(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.433(6) . ?
C58 C62 1.443(6) . ?
C59 C60 1.409(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.409(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.423(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C66 1.531(6) . ?
C63 C65 1.539(6) . ?
C63 C64 1.548(6) . ?
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 C69 1.527(6) . ?
C67 C70 1.534(6) . ?
C67 C68 1.535(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.511(6) . ?
C71 C72 1.534(6) . ?
C71 C74 1.536(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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 C78 1.521(6) . ?
C75 C76 1.529(6) . ?
C75 C77 1.541(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu2 75.18(2) . . ?
Cu1 Br2 Cu3 86.57(3) . . ?
Cu3 Br3 Cu2 72.06(2) . . ?
Cu4 Br4 Cu5 66.31(2) . . ?
Cu6 Br5 Cu5 68.80(2) . . ?
Cu6 Br5 Cu4 86.30(3) . . ?
Cu5 Br5 Cu4 60.22(2) . . ?
Cu6 Br6 Cu5 70.61(2) . . ?
Cu6 Br6 Cu4 84.69(3) . . ?
Cu5 Br6 Cu4 60.91(2) . . ?
P1 Cu1 Br2 124.71(4) . . ?
P1 Cu1 Br1 128.83(4) . . ?
Br2 Cu1 Br1 106.06(3) . . ?
P1 Cu1 Cu2 139.17(4) . . ?
Br2 Cu1 Cu2 67.64(2) . . ?
Br1 Cu1 Cu2 53.48(2) . . ?
P2 Cu2 Br3 121.51(4) . . ?
P2 Cu2 Br1 119.23(4) . . ?
Br3 Cu2 Br1 109.63(3) . . ?
P2 Cu2 Cu3 170.85(4) . . ?
Br3 Cu2 Cu3 53.967(19) . . ?
Br1 Cu2 Cu3 69.39(2) . . ?
P2 Cu2 Cu1 112.61(4) . . ?
Br3 Cu2 Cu1 122.67(3) . . ?
Br1 Cu2 Cu1 51.346(19) . . ?
Cu3 Cu2 Cu1 69.65(2) . . ?
P3 Cu3 Br3 127.09(4) . . ?
P3 Cu3 Br2 129.12(4) . . ?
Br3 Cu3 Br2 98.73(3) . . ?
P3 Cu3 Cu2 154.45(4) . . ?
Br3 Cu3 Cu2 53.977(19) . . ?
Br2 Cu3 Cu2 68.70(2) . . ?
P4 Cu4 Br4 121.59(4) . . ?
P4 Cu4 Br5 124.34(4) . . ?
Br4 Cu4 Br5 97.72(3) . . ?
P4 Cu4 Cu5 175.57(5) . . ?
Br4 Cu4 Cu5 57.11(2) . . ?
Br5 Cu4 Cu5 59.86(2) . . ?
P4 Cu4 Br6 121.15(4) . . ?
Br4 Cu4 Br6 98.10(3) . . ?
Br5 Cu4 Br6 85.75(2) . . ?
Cu5 Cu4 Br6 56.24(2) . . ?
P5 Cu5 Br4 113.56(4) . . ?
P5 Cu5 Br6 124.58(4) . . ?
Br4 Cu5 Br6 102.68(3) . . ?
P5 Cu5 Br5 123.64(4) . . ?
Br4 Cu5 Br5 97.40(3) . . ?
Br6 Cu5 Br5 89.47(2) . . ?
P5 Cu5 Cu4 169.99(4) . . ?
Br4 Cu5 Cu4 56.58(2) . . ?
Br6 Cu5 Cu4 62.84(2) . . ?
Br5 Cu5 Cu4 59.92(2) . . ?
P5 Cu5 Cu6 112.26(4) . . ?
Br4 Cu5 Cu6 133.88(3) . . ?
Br6 Cu5 Cu6 52.67(2) . . ?
Br5 Cu5 Cu6 51.267(19) . . ?
Cu4 Cu5 Cu6 77.43(2) . . ?
P6 Cu6 Br5 128.84(4) . . ?
P6 Cu6 Br6 131.86(4) . . ?
Br5 Cu6 Br6 99.03(3) . . ?
P6 Cu6 Cu5 139.69(4) . . ?
Br5 Cu6 Cu5 59.93(2) . . ?
Br6 Cu6 Cu5 56.72(2) . . ?
C3 Fe1 C9 122.80(19) . . ?
C3 Fe1 C8 160.31(19) . . ?
C9 Fe1 C8 40.53(18) . . ?
C3 Fe1 C4 40.69(18) . . ?
C9 Fe1 C4 103.52(19) . . ?
C8 Fe1 C4 123.62(19) . . ?
C3 Fe1 C7 156.45(18) . . ?
C9 Fe1 C7 68.49(18) . . ?
C8 Fe1 C7 40.64(17) . . ?
C4 Fe1 C7 162.75(19) . . ?
C3 Fe1 C2 40.54(17) . . ?
C9 Fe1 C2 161.56(18) . . ?
C8 Fe1 C2 157.59(18) . . ?
C4 Fe1 C2 68.41(18) . . ?
C7 Fe1 C2 123.64(18) . . ?
C3 Fe1 C5 67.97(18) . . ?
C9 Fe1 C5 117.02(18) . . ?
C8 Fe1 C5 107.65(18) . . ?
C4 Fe1 C5 40.28(18) . . ?
C7 Fe1 C5 128.40(18) . . ?
C2 Fe1 C5 68.23(18) . . ?
C3 Fe1 C10 105.86(18) . . ?
C9 Fe1 C10 40.43(17) . . ?
C8 Fe1 C10 67.97(18) . . ?
C4 Fe1 C10 116.14(18) . . ?
C7 Fe1 C10 68.35(17) . . ?
C2 Fe1 C10 126.78(18) . . ?
C5 Fe1 C10 150.54(17) . . ?
C3 Fe1 C6 119.84(18) . . ?
C9 Fe1 C6 68.61(17) . . ?
C8 Fe1 C6 68.52(17) . . ?
C4 Fe1 C6 152.14(18) . . ?
C7 Fe1 C6 40.92(17) . . ?
C2 Fe1 C6 110.34(18) . . ?
C5 Fe1 C6 167.19(18) . . ?
C10 Fe1 C6 40.73(16) . . ?
C3 Fe1 C1 68.12(17) . . ?
C9 Fe1 C1 153.44(18) . . ?
C8 Fe1 C1 121.90(18) . . ?
C4 Fe1 C1 68.13(17) . . ?
C7 Fe1 C1 111.82(17) . . ?
C2 Fe1 C1 40.66(16) . . ?
C5 Fe1 C1 40.49(16) . . ?
C10 Fe1 C1 166.06(18) . . ?
C6 Fe1 C1 130.23(17) . . ?
C36 Fe2 C35 40.66(17) . . ?
C36 Fe2 C28 155.79(18) . . ?
C35 Fe2 C28 163.43(18) . . ?
C36 Fe2 C29 118.63(18) . . ?
C35 Fe2 C29 153.39(19) . . ?
C28 Fe2 C29 40.43(17) . . ?
C36 Fe2 C30 102.97(18) . . ?
C35 Fe2 C30 117.65(19) . . ?
C28 Fe2 C30 68.55(18) . . ?
C29 Fe2 C30 40.74(18) . . ?
C36 Fe2 C31 120.95(18) . . ?
C35 Fe2 C31 105.79(18) . . ?
C28 Fe2 C31 68.16(17) . . ?
C29 Fe2 C31 68.07(18) . . ?
C30 Fe2 C31 40.72(17) . . ?
C36 Fe2 C34 68.24(18) . . ?
C35 Fe2 C34 40.44(18) . . ?
C28 Fe2 C34 128.61(18) . . ?
C29 Fe2 C34 164.31(18) . . ?
C30 Fe2 C34 154.70(19) . . ?
C31 Fe2 C34 122.10(18) . . ?
C36 Fe2 C32 41.04(16) . . ?
C35 Fe2 C32 68.49(17) . . ?
C28 Fe2 C32 122.90(17) . . ?
C29 Fe2 C32 107.05(18) . . ?
C30 Fe2 C32 121.64(18) . . ?
C31 Fe2 C32 158.09(17) . . ?
C34 Fe2 C32 68.09(17) . . ?
C36 Fe2 C33 68.21(17) . . ?
C35 Fe2 C33 67.73(18) . . ?
C28 Fe2 C33 112.00(18) . . ?
C29 Fe2 C33 126.85(18) . . ?
C30 Fe2 C33 160.47(18) . . ?
C31 Fe2 C33 158.75(18) . . ?
C34 Fe2 C33 39.98(17) . . ?
C32 Fe2 C33 40.49(16) . . ?
C36 Fe2 C27 159.28(17) . . ?
C35 Fe2 C27 124.83(18) . . ?
C28 Fe2 C27 40.68(16) . . ?
C29 Fe2 C27 68.42(17) . . ?
C30 Fe2 C27 68.99(17) . . ?
C31 Fe2 C27 40.83(17) . . ?
C34 Fe2 C27 110.50(17) . . ?
C32 Fe2 C27 159.29(17) . . ?
C33 Fe2 C27 125.08(17) . . ?
C57 Fe3 C56 40.21(17) . . ?
C57 Fe3 C62 125.12(17) . . ?
C56 Fe3 C62 157.37(18) . . ?
C57 Fe3 C59 125.92(18) . . ?
C56 Fe3 C59 105.02(18) . . ?
C62 Fe3 C59 68.52(18) . . ?
C57 Fe3 C60 160.26(19) . . ?
C56 Fe3 C60 121.89(19) . . ?
C62 Fe3 C60 68.01(18) . . ?
C59 Fe3 C60 40.31(17) . . ?
C57 Fe3 C55 67.95(18) . . ?
C56 Fe3 C55 40.58(17) . . ?
C62 Fe3 C55 162.01(18) . . ?
C59 Fe3 C55 115.77(18) . . ?
C60 Fe3 C55 103.33(19) . . ?
C57 Fe3 C61 159.27(18) . . ?
C56 Fe3 C61 158.91(18) . . ?
C62 Fe3 C61 40.68(17) . . ?
C59 Fe3 C61 68.15(18) . . ?
C60 Fe3 C61 40.22(18) . . ?
C55 Fe3 C61 122.76(18) . . ?
C57 Fe3 C54 67.89(18) . . ?
C56 Fe3 C54 68.03(18) . . ?
C62 Fe3 C54 128.18(18) . . ?
C59 Fe3 C54 150.88(17) . . ?
C60 Fe3 C54 117.72(18) . . ?
C55 Fe3 C54 40.50(18) . . ?
C61 Fe3 C54 107.68(18) . . ?
C57 Fe3 C58 110.85(17) . . ?
C56 Fe3 C58 120.05(18) . . ?
C62 Fe3 C58 41.03(17) . . ?
C59 Fe3 C58 40.74(16) . . ?
C60 Fe3 C58 68.15(17) . . ?
C55 Fe3 C58 152.20(18) . . ?
C61 Fe3 C58 68.62(17) . . ?
C54 Fe3 C58 166.94(18) . . ?
C57 Fe3 C53 40.78(17) . . ?
C56 Fe3 C53 68.27(18) . . ?
C62 Fe3 C53 112.38(18) . . ?
C59 Fe3 C53 165.37(18) . . ?
C60 Fe3 C53 154.30(18) . . ?
C55 Fe3 C53 68.22(18) . . ?
C61 Fe3 C53 122.74(18) . . ?
C54 Fe3 C53 40.31(17) . . ?
C58 Fe3 C53 130.26(17) . . ?
C6 P1 C19 110.2(2) . . ?
C6 P1 C23 100.8(2) . . ?
C19 P1 C23 110.5(2) . . ?
C6 P1 Cu1 105.82(14) . . ?
C19 P1 Cu1 113.32(15) . . ?
C23 P1 Cu1 115.34(16) . . ?
C1 P2 C11 109.2(2) . . ?
C1 P2 C15 99.6(2) . . ?
C11 P2 C15 110.3(2) . . ?
C1 P2 Cu2 115.93(14) . . ?
C11 P2 Cu2 108.93(15) . . ?
C15 P2 Cu2 112.57(14) . . ?
C32 P3 C37 108.0(2) . . ?
C32 P3 C41 101.0(2) . . ?
C37 P3 C41 110.8(2) . . ?
C32 P3 Cu3 110.17(14) . . ?
C37 P3 Cu3 112.86(16) . . ?
C41 P3 Cu3 113.21(15) . . ?
C27 P4 C49 109.1(2) . . ?
C27 P4 C45 101.6(2) . . ?
C49 P4 C45 110.2(2) . . ?
C27 P4 Cu4 108.62(14) . . ?
C49 P4 Cu4 114.45(16) . . ?
C45 P4 Cu4 112.01(14) . . ?
C53 P5 C63 108.2(2) . . ?
C53 P5 C67 99.8(2) . . ?
C63 P5 C67 110.9(2) . . ?
C53 P5 Cu5 116.34(14) . . ?
C63 P5 Cu5 110.60(16) . . ?
C67 P5 Cu5 110.52(15) . . ?
C58 P6 C71 109.3(2) . . ?
C58 P6 C75 100.5(2) . . ?
C71 P6 C75 110.2(2) . . ?
C58 P6 Cu6 106.50(14) . . ?
C71 P6 Cu6 113.80(15) . . ?
C75 P6 Cu6 115.55(15) . . ?
C5 C1 C2 106.5(4) . . ?
C5 C1 P2 131.9(3) . . ?
C2 C1 P2 119.9(3) . . ?
C5 C1 Fe1 68.6(2) . . ?
C2 C1 Fe1 68.0(2) . . ?
P2 C1 Fe1 139.0(2) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 Fe1 69.1(2) . . ?
C1 C2 Fe1 71.3(2) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.3 . . ?
C2 C3 C4 108.8(4) . . ?
C2 C3 Fe1 70.4(3) . . ?
C4 C3 Fe1 70.2(3) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Fe1 C3 H3 125.4 . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 Fe1 70.4(2) . . ?
C3 C4 Fe1 69.1(3) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.8(4) . . ?
C4 C5 Fe1 69.3(2) . . ?
C1 C5 Fe1 70.9(2) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 106.2(4) . . ?
C10 C6 P1 133.8(3) . . ?
C7 C6 P1 119.1(3) . . ?
C10 C6 Fe1 69.0(2) . . ?
C7 C6 Fe1 68.2(2) . . ?
P1 C6 Fe1 134.8(2) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 Fe1 69.6(3) . . ?
C6 C7 Fe1 70.9(2) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.3 . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 70.7(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.1 . . ?
C9 C10 C6 108.6(4) . . ?
C9 C10 Fe1 68.9(2) . . ?
C6 C10 Fe1 70.3(2) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe1 C10 H10 126.7 . . ?
C14 C11 C12 109.4(4) . . ?
C14 C11 C13 108.4(4) . . ?
C12 C11 C13 107.5(4) . . ?
C14 C11 P2 116.1(3) . . ?
C12 C11 P2 108.0(3) . . ?
C13 C11 P2 107.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C18 107.8(4) . . ?
C17 C15 C16 107.9(4) . . ?
C18 C15 C16 110.0(4) . . ?
C17 C15 P2 105.6(3) . . ?
C18 C15 P2 114.9(3) . . ?
C16 C15 P2 110.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 106.9(4) . . ?
C20 C19 C22 109.2(4) . . ?
C21 C19 C22 109.0(4) . . ?
C20 C19 P1 107.3(3) . . ?
C21 C19 P1 108.4(3) . . ?
C22 C19 P1 115.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 108.5(4) . . ?
C24 C23 C26 109.0(4) . . ?
C25 C23 C26 109.6(4) . . ?
C24 C23 P1 106.8(3) . . ?
C25 C23 P1 108.3(3) . . ?
C26 C23 P1 114.4(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 105.8(4) . . ?
C28 C27 P4 120.7(3) . . ?
C31 C27 P4 132.8(3) . . ?
C28 C27 Fe2 68.1(2) . . ?
C31 C27 Fe2 68.6(2) . . ?
P4 C27 Fe2 134.5(2) . . ?
C29 C28 C27 109.3(4) . . ?
C29 C28 Fe2 70.0(3) . . ?
C27 C28 Fe2 71.2(3) . . ?
C29 C28 H28 125.3 . . ?
C27 C28 H28 125.3 . . ?
Fe2 C28 H28 125.0 . . ?
C28 C29 C30 108.5(4) . . ?
C28 C29 Fe2 69.6(3) . . ?
C30 C29 Fe2 69.6(3) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 H29 125.8 . . ?
Fe2 C29 H29 126.6 . . ?
C29 C30 C31 107.2(4) . . ?
C29 C30 Fe2 69.6(3) . . ?
C31 C30 Fe2 70.0(3) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
Fe2 C30 H30 125.6 . . ?
C30 C31 C27 109.1(4) . . ?
C30 C31 Fe2 69.3(2) . . ?
C27 C31 Fe2 70.6(2) . . ?
C30 C31 H31 125.5 . . ?
C27 C31 H31 125.5 . . ?
Fe2 C31 H31 126.2 . . ?
C33 C32 C36 106.2(4) . . ?
C33 C32 P3 132.2(3) . . ?
C36 C32 P3 120.8(3) . . ?
C33 C32 Fe2 69.8(2) . . ?
C36 C32 Fe2 67.5(2) . . ?
P3 C32 Fe2 134.7(2) . . ?
C34 C33 C32 108.6(4) . . ?
C34 C33 Fe2 69.4(2) . . ?
C32 C33 Fe2 69.8(2) . . ?
C34 C33 H33 125.7 . . ?
C32 C33 H33 125.7 . . ?
Fe2 C33 H33 126.7 . . ?
C33 C34 C35 108.2(4) . . ?
C33 C34 Fe2 70.6(3) . . ?
C35 C34 Fe2 68.9(3) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 H34 125.9 . . ?
Fe2 C34 H34 126.1 . . ?
C36 C35 C34 108.2(4) . . ?
C36 C35 Fe2 69.1(3) . . ?
C34 C35 Fe2 70.6(3) . . ?
C36 C35 H35 125.9 . . ?
C34 C35 H35 125.9 . . ?
Fe2 C35 H35 126.0 . . ?
C35 C36 C32 108.7(4) . . ?
C35 C36 Fe2 70.3(3) . . ?
C32 C36 Fe2 71.5(3) . . ?
C35 C36 H36 125.6 . . ?
C32 C36 H36 125.6 . . ?
Fe2 C36 H36 124.2 . . ?
C38 C37 C40 106.9(4) . . ?
C38 C37 C39 109.0(4) . . ?
C40 C37 C39 109.0(4) . . ?
C38 C37 P3 106.7(3) . . ?
C40 C37 P3 108.7(3) . . ?
C39 C37 P3 116.2(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 108.6(4) . . ?
C42 C41 C44 110.0(4) . . ?
C43 C41 C44 108.0(4) . . ?
C42 C41 P3 113.8(3) . . ?
C43 C41 P3 106.9(3) . . ?
C44 C41 P3 109.3(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 108.0(4) . . ?
C47 C45 C46 107.6(4) . . ?
C48 C45 C46 110.5(4) . . ?
C47 C45 P4 106.9(3) . . ?
C48 C45 P4 113.8(3) . . ?
C46 C45 P4 109.7(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C49 C51 108.4(4) . . ?
C52 C49 C50 106.8(4) . . ?
C51 C49 C50 109.4(4) . . ?
C52 C49 P4 107.9(3) . . ?
C51 C49 P4 115.8(3) . . ?
C50 C49 P4 108.1(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C57 106.3(4) . . ?
C54 C53 P5 131.8(3) . . ?
C57 C53 P5 120.1(3) . . ?
C54 C53 Fe3 69.1(2) . . ?
C57 C53 Fe3 68.2(2) . . ?
P5 C53 Fe3 138.7(2) . . ?
C55 C54 C53 108.9(4) . . ?
C55 C54 Fe3 69.6(2) . . ?
C53 C54 Fe3 70.6(2) . . ?
C55 C54 H54 125.5 . . ?
C53 C54 H54 125.5 . . ?
Fe3 C54 H54 125.8 . . ?
C56 C55 C54 107.6(4) . . ?
C56 C55 Fe3 69.3(2) . . ?
C54 C55 Fe3 69.9(3) . . ?
C56 C55 H55 126.2 . . ?
C54 C55 H55 126.2 . . ?
Fe3 C55 H55 126.1 . . ?
C57 C56 C55 108.2(4) . . ?
C57 C56 Fe3 69.8(3) . . ?
C55 C56 Fe3 70.1(3) . . ?
C57 C56 H56 125.9 . . ?
C55 C56 H56 125.9 . . ?
Fe3 C56 H56 125.8 . . ?
C56 C57 C53 109.1(4) . . ?
C56 C57 Fe3 70.0(3) . . ?
C53 C57 Fe3 71.0(3) . . ?
C56 C57 H57 125.5 . . ?
C53 C57 H57 125.5 . . ?
Fe3 C57 H57 125.2 . . ?
C59 C58 C62 106.2(4) . . ?
C59 C58 P6 132.9(3) . . ?
C62 C58 P6 120.5(3) . . ?
C59 C58 Fe3 68.5(2) . . ?
C62 C58 Fe3 68.3(2) . . ?
P6 C58 Fe3 132.6(2) . . ?
C60 C59 C58 108.5(4) . . ?
C60 C59 Fe3 69.9(3) . . ?
C58 C59 Fe3 70.7(2) . . ?
C60 C59 H59 125.7 . . ?
C58 C59 H59 125.7 . . ?
Fe3 C59 H59 125.3 . . ?
C61 C60 C59 109.1(4) . . ?
C61 C60 Fe3 70.2(2) . . ?
C59 C60 Fe3 69.8(2) . . ?
C61 C60 H60 125.5 . . ?
C59 C60 H60 125.5 . . ?
Fe3 C60 H60 126.1 . . ?
C60 C61 C62 107.6(4) . . ?
C60 C61 Fe3 69.6(3) . . ?
C62 C61 Fe3 69.3(3) . . ?
C60 C61 H61 126.2 . . ?
C62 C61 H61 126.2 . . ?
Fe3 C61 H61 126.5 . . ?
C61 C62 C58 108.5(4) . . ?
C61 C62 Fe3 70.0(3) . . ?
C58 C62 Fe3 70.6(3) . . ?
C61 C62 H62 125.8 . . ?
C58 C62 H62 125.8 . . ?
Fe3 C62 H62 125.2 . . ?
C66 C63 C65 109.3(4) . . ?
C66 C63 C64 106.9(4) . . ?
C65 C63 C64 109.4(4) . . ?
C66 C63 P5 108.8(3) . . ?
C65 C63 P5 117.0(3) . . ?
C64 C63 P5 104.9(3) . . ?
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 . . ?
C69 C67 C70 108.1(4) . . ?
C69 C67 C68 109.7(4) . . ?
C70 C67 C68 109.2(4) . . ?
C69 C67 P5 110.3(3) . . ?
C70 C67 P5 106.4(3) . . ?
C68 C67 P5 113.0(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 C72 109.1(4) . . ?
C73 C71 C74 106.9(4) . . ?
C72 C71 C74 110.3(4) . . ?
C73 C71 P6 107.6(3) . . ?
C72 C71 P6 115.3(3) . . ?
C74 C71 P6 107.3(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C76 108.7(4) . . ?
C78 C75 C77 108.5(4) . . ?
C76 C75 C77 110.2(4) . . ?
C78 C75 P6 106.1(3) . . ?
C76 C75 P6 113.0(3) . . ?
C77 C75 P6 110.1(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P2 C1 C5 33.7(5) . . . . ?
C15 P2 C1 C5 -81.8(5) . . . . ?
Cu2 P2 C1 C5 157.2(4) . . . . ?
C11 P2 C1 C2 -163.2(3) . . . . ?
C15 P2 C1 C2 81.3(4) . . . . ?
Cu2 P2 C1 C2 -39.7(4) . . . . ?
C11 P2 C1 Fe1 -72.9(4) . . . . ?
C15 P2 C1 Fe1 171.6(3) . . . . ?
Cu2 P2 C1 Fe1 50.6(4) . . . . ?
C5 C1 C2 C3 1.5(5) . . . . ?
P2 C1 C2 C3 -165.5(3) . . . . ?
Fe1 C1 C2 C3 59.5(3) . . . . ?
C5 C1 C2 Fe1 -58.0(3) . . . . ?
P2 C1 C2 Fe1 135.0(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
Fe1 C2 C3 C4 59.9(3) . . . . ?
C1 C2 C3 Fe1 -60.9(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
Fe1 C3 C4 C5 60.1(3) . . . . ?
C2 C3 C4 Fe1 -60.0(3) . . . . ?
C3 C4 C5 C1 0.9(5) . . . . ?
Fe1 C4 C5 C1 60.1(3) . . . . ?
C3 C4 C5 Fe1 -59.2(3) . . . . ?
C2 C1 C5 C4 -1.5(5) . . . . ?
P2 C1 C5 C4 163.3(3) . . . . ?
Fe1 C1 C5 C4 -59.1(3) . . . . ?
C2 C1 C5 Fe1 57.7(3) . . . . ?
P2 C1 C5 Fe1 -137.6(4) . . . . ?
C19 P1 C6 C10 25.7(5) . . . . ?
C23 P1 C6 C10 -91.0(5) . . . . ?
Cu1 P1 C6 C10 148.6(4) . . . . ?
C19 P1 C6 C7 -166.3(3) . . . . ?
C23 P1 C6 C7 77.0(4) . . . . ?
Cu1 P1 C6 C7 -43.5(4) . . . . ?
C19 P1 C6 Fe1 -78.9(4) . . . . ?
C23 P1 C6 Fe1 164.4(3) . . . . ?
Cu1 P1 C6 Fe1 43.9(4) . . . . ?
C10 C6 C7 C8 1.0(5) . . . . ?
P1 C6 C7 C8 -170.0(3) . . . . ?
Fe1 C6 C7 C8 59.7(3) . . . . ?
C10 C6 C7 Fe1 -58.7(3) . . . . ?
P1 C6 C7 Fe1 130.3(3) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
Fe1 C7 C8 C9 59.0(3) . . . . ?
C6 C7 C8 Fe1 -60.5(3) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
Fe1 C8 C9 C10 60.5(3) . . . . ?
C7 C8 C9 Fe1 -59.1(3) . . . . ?
C8 C9 C10 C6 -0.8(5) . . . . ?
Fe1 C9 C10 C6 59.3(3) . . . . ?
C8 C9 C10 Fe1 -60.0(3) . . . . ?
C7 C6 C10 C9 -0.1(5) . . . . ?
P1 C6 C10 C9 168.9(4) . . . . ?
Fe1 C6 C10 C9 -58.4(3) . . . . ?
C7 C6 C10 Fe1 58.2(3) . . . . ?
P1 C6 C10 Fe1 -132.7(4) . . . . ?
C1 P2 C11 C14 -72.0(4) . . . . ?
C15 P2 C11 C14 36.5(4) . . . . ?
Cu2 P2 C11 C14 160.5(3) . . . . ?
C1 P2 C11 C12 164.9(3) . . . . ?
C15 P2 C11 C12 -86.7(3) . . . . ?
Cu2 P2 C11 C12 37.3(3) . . . . ?
C1 P2 C11 C13 49.3(3) . . . . ?
C15 P2 C11 C13 157.8(3) . . . . ?
Cu2 P2 C11 C13 -78.2(3) . . . . ?
C1 P2 C15 C17 -74.3(3) . . . . ?
C11 P2 C15 C17 171.0(3) . . . . ?
Cu2 P2 C15 C17 49.1(3) . . . . ?
C1 P2 C15 C18 44.4(4) . . . . ?
C11 P2 C15 C18 -70.4(4) . . . . ?
Cu2 P2 C15 C18 167.8(3) . . . . ?
C1 P2 C15 C16 169.4(3) . . . . ?
C11 P2 C15 C16 54.6(4) . . . . ?
Cu2 P2 C15 C16 -67.2(3) . . . . ?
C6 P1 C19 C20 49.9(4) . . . . ?
C23 P1 C19 C20 160.4(3) . . . . ?
Cu1 P1 C19 C20 -68.4(3) . . . . ?
C6 P1 C19 C21 165.0(3) . . . . ?
C23 P1 C19 C21 -84.5(3) . . . . ?
Cu1 P1 C19 C21 46.7(3) . . . . ?
C6 P1 C19 C22 -72.3(4) . . . . ?
C23 P1 C19 C22 38.2(4) . . . . ?
Cu1 P1 C19 C22 169.4(3) . . . . ?
C6 P1 C23 C24 -71.6(4) . . . . ?
C19 P1 C23 C24 171.9(3) . . . . ?
Cu1 P1 C23 C24 41.8(4) . . . . ?
C6 P1 C23 C25 171.7(3) . . . . ?
C19 P1 C23 C25 55.2(4) . . . . ?
Cu1 P1 C23 C25 -74.9(3) . . . . ?
C6 P1 C23 C26 49.1(4) . . . . ?
C19 P1 C23 C26 -67.4(4) . . . . ?
Cu1 P1 C23 C26 162.5(3) . . . . ?
C49 P4 C27 C28 -165.8(3) . . . . ?
C45 P4 C27 C28 77.8(4) . . . . ?
Cu4 P4 C27 C28 -40.4(4) . . . . ?
C49 P4 C27 C31 25.0(5) . . . . ?
C45 P4 C27 C31 -91.4(5) . . . . ?
Cu4 P4 C27 C31 150.4(4) . . . . ?
C49 P4 C27 Fe2 -77.3(4) . . . . ?
C45 P4 C27 Fe2 166.3(3) . . . . ?
Cu4 P4 C27 Fe2 48.1(3) . . . . ?
C31 C27 C28 C29 1.4(5) . . . . ?
P4 C27 C28 C29 -170.3(3) . . . . ?
Fe2 C27 C28 C29 59.9(3) . . . . ?
C31 C27 C28 Fe2 -58.5(3) . . . . ?
P4 C27 C28 Fe2 129.8(3) . . . . ?
C27 C28 C29 C30 -1.7(5) . . . . ?
Fe2 C28 C29 C30 58.9(3) . . . . ?
C27 C28 C29 Fe2 -60.6(3) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
Fe2 C29 C30 C31 60.2(3) . . . . ?
C28 C29 C30 Fe2 -58.9(3) . . . . ?
C29 C30 C31 C27 -0.4(5) . . . . ?
Fe2 C30 C31 C27 59.5(3) . . . . ?
C29 C30 C31 Fe2 -59.9(3) . . . . ?
C28 C27 C31 C30 -0.6(5) . . . . ?
P4 C27 C31 C30 169.7(4) . . . . ?
Fe2 C27 C31 C30 -58.8(3) . . . . ?
C28 C27 C31 Fe2 58.1(3) . . . . ?
P4 C27 C31 Fe2 -131.6(4) . . . . ?
C37 P3 C32 C33 -20.2(5) . . . . ?
C41 P3 C32 C33 96.1(5) . . . . ?
Cu3 P3 C32 C33 -143.9(4) . . . . ?
C37 P3 C32 C36 171.6(3) . . . . ?
C41 P3 C32 C36 -72.0(4) . . . . ?
Cu3 P3 C32 C36 47.9(4) . . . . ?
C37 P3 C32 Fe2 83.7(3) . . . . ?
C41 P3 C32 Fe2 -159.9(3) . . . . ?
Cu3 P3 C32 Fe2 -40.0(3) . . . . ?
C36 C32 C33 C34 0.8(5) . . . . ?
P3 C32 C33 C34 -168.6(3) . . . . ?
Fe2 C32 C33 C34 58.7(3) . . . . ?
C36 C32 C33 Fe2 -57.9(3) . . . . ?
P3 C32 C33 Fe2 132.7(4) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
Fe2 C33 C34 C35 58.9(3) . . . . ?
C32 C33 C34 Fe2 -58.9(3) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
Fe2 C34 C35 C36 59.1(3) . . . . ?
C33 C34 C35 Fe2 -59.9(3) . . . . ?
C34 C35 C36 C32 1.4(5) . . . . ?
Fe2 C35 C36 C32 61.4(3) . . . . ?
C34 C35 C36 Fe2 -60.0(3) . . . . ?
C33 C32 C36 C35 -1.4(5) . . . . ?
P3 C32 C36 C35 169.5(3) . . . . ?
Fe2 C32 C36 C35 -60.7(3) . . . . ?
C33 C32 C36 Fe2 59.3(3) . . . . ?
P3 C32 C36 Fe2 -129.8(3) . . . . ?
C32 P3 C37 C38 -54.8(4) . . . . ?
C41 P3 C37 C38 -164.7(3) . . . . ?
Cu3 P3 C37 C38 67.2(3) . . . . ?
C32 P3 C37 C40 -169.7(3) . . . . ?
C41 P3 C37 C40 80.4(4) . . . . ?
Cu3 P3 C37 C40 -47.7(4) . . . . ?
C32 P3 C37 C39 66.9(4) . . . . ?
C41 P3 C37 C39 -42.9(4) . . . . ?
Cu3 P3 C37 C39 -171.1(3) . . . . ?
C32 P3 C41 C42 -42.4(4) . . . . ?
C37 P3 C41 C42 71.9(4) . . . . ?
Cu3 P3 C41 C42 -160.2(3) . . . . ?
C32 P3 C41 C43 77.5(3) . . . . ?
C37 P3 C41 C43 -168.3(3) . . . . ?
Cu3 P3 C41 C43 -40.3(3) . . . . ?
C32 P3 C41 C44 -165.9(3) . . . . ?
C37 P3 C41 C44 -51.6(4) . . . . ?
Cu3 P3 C41 C44 76.3(3) . . . . ?
C27 P4 C49 C52 53.7(4) . . . . ?
C45 P4 C49 C52 164.5(3) . . . . ?
Cu4 P4 C49 C52 -68.2(4) . . . . ?
C27 P4 C49 C51 -68.0(4) . . . . ?
C45 P4 C49 C51 42.8(4) . . . . ?
Cu4 P4 C49 C51 170.1(3) . . . . ?
C27 P4 C49 C50 168.9(3) . . . . ?
C45 P4 C49 C50 -80.3(4) . . . . ?
Cu4 P4 C49 C50 47.0(4) . . . . ?
C63 P5 C53 C54 -32.9(5) . . . . ?
C67 P5 C53 C54 83.1(5) . . . . ?
Cu5 P5 C53 C54 -158.0(4) . . . . ?
C63 P5 C53 C57 164.7(3) . . . . ?
C67 P5 C53 C57 -79.4(4) . . . . ?
Cu5 P5 C53 C57 39.5(4) . . . . ?
C63 P5 C53 Fe3 74.1(4) . . . . ?
C67 P5 C53 Fe3 -170.0(3) . . . . ?
Cu5 P5 C53 Fe3 -51.1(4) . . . . ?
C57 C53 C54 C55 1.0(5) . . . . ?
P5 C53 C54 C55 -163.3(4) . . . . ?
Fe3 C53 C54 C55 59.3(3) . . . . ?
C57 C53 C54 Fe3 -58.3(3) . . . . ?
P5 C53 C54 Fe3 137.4(4) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
Fe3 C54 C55 C56 59.3(3) . . . . ?
C53 C54 C55 Fe3 -59.9(3) . . . . ?
C54 C55 C56 C57 -0.1(5) . . . . ?
Fe3 C55 C56 C57 59.6(3) . . . . ?
C54 C55 C56 Fe3 -59.7(3) . . . . ?
C55 C56 C57 C53 0.7(5) . . . . ?
Fe3 C56 C57 C53 60.5(3) . . . . ?
C55 C56 C57 Fe3 -59.8(3) . . . . ?
C54 C53 C57 C56 -1.0(5) . . . . ?
P5 C53 C57 C56 165.5(3) . . . . ?
Fe3 C53 C57 C56 -59.9(3) . . . . ?
C54 C53 C57 Fe3 58.8(3) . . . . ?
P5 C53 C57 Fe3 -134.7(3) . . . . ?
C71 P6 C58 C59 -22.2(5) . . . . ?
C75 P6 C58 C59 93.6(5) . . . . ?
Cu6 P6 C58 C59 -145.5(4) . . . . ?
C71 P6 C58 C62 165.6(3) . . . . ?
C75 P6 C58 C62 -78.5(4) . . . . ?
Cu6 P6 C58 C62 42.3(4) . . . . ?
C71 P6 C58 Fe3 77.9(3) . . . . ?
C75 P6 C58 Fe3 -166.2(3) . . . . ?
Cu6 P6 C58 Fe3 -45.4(3) . . . . ?
C62 C58 C59 C60 1.7(5) . . . . ?
P6 C58 C59 C60 -171.3(3) . . . . ?
Fe3 C58 C59 C60 59.9(3) . . . . ?
C62 C58 C59 Fe3 -58.1(3) . . . . ?
P6 C58 C59 Fe3 128.9(4) . . . . ?
C58 C59 C60 C61 -1.0(5) . . . . ?
Fe3 C59 C60 C61 59.4(3) . . . . ?
C58 C59 C60 Fe3 -60.4(3) . . . . ?
C59 C60 C61 C62 -0.1(5) . . . . ?
Fe3 C60 C61 C62 59.1(3) . . . . ?
C59 C60 C61 Fe3 -59.2(3) . . . . ?
C60 C61 C62 C58 1.2(5) . . . . ?
Fe3 C61 C62 C58 60.4(3) . . . . ?
C60 C61 C62 Fe3 -59.3(3) . . . . ?
C59 C58 C62 C61 -1.8(5) . . . . ?
P6 C58 C62 C61 172.3(3) . . . . ?
Fe3 C58 C62 C61 -60.1(3) . . . . ?
C59 C58 C62 Fe3 58.3(3) . . . . ?
P6 C58 C62 Fe3 -127.7(3) . . . . ?
C53 P5 C63 C66 -169.9(3) . . . . ?
C67 P5 C63 C66 81.6(4) . . . . ?
Cu5 P5 C63 C66 -41.4(3) . . . . ?
C53 P5 C63 C65 65.7(4) . . . . ?
C67 P5 C63 C65 -42.9(4) . . . . ?
Cu5 P5 C63 C65 -165.8(3) . . . . ?
C53 P5 C63 C64 -55.8(4) . . . . ?
C67 P5 C63 C64 -164.3(3) . . . . ?
Cu5 P5 C63 C64 72.7(3) . . . . ?
C58 P6 C71 C73 -52.1(4) . . . . ?
C75 P6 C71 C73 -161.6(3) . . . . ?
Cu6 P6 C71 C73 66.8(3) . . . . ?
C58 P6 C71 C72 69.9(4) . . . . ?
C75 P6 C71 C72 -39.6(4) . . . . ?
Cu6 P6 C71 C72 -171.2(3) . . . . ?
C58 P6 C71 C74 -166.7(3) . . . . ?
C75 P6 C71 C74 83.8(3) . . . . ?
Cu6 P6 C71 C74 -47.9(3) . . . . ?
C58 P6 C75 C78 73.1(3) . . . . ?
C71 P6 C75 C78 -171.7(3) . . . . ?
Cu6 P6 C75 C78 -41.0(3) . . . . ?
C58 P6 C75 C76 -46.0(4) . . . . ?
C71 P6 C75 C76 69.2(4) . . . . ?
Cu6 P6 C75 C76 -160.1(3) . . . . ?
C58 P6 C75 C77 -169.7(3) . . . . ?
C71 P6 C75 C77 -54.5(4) . . . . ?
Cu6 P6 C75 C77 76.2(3) . . . . ?

_refine_diff_density_max         1.662
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-4




_database_code_depnum_ccdc_archive 'CCDC 1002756'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H88 Cu4 Fe2 I4 P4'
_chemical_formula_sum            'C52 H88 Cu4 Fe2 I4 P4'
_chemical_formula_weight         1710.56

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   20.4931(18)
_cell_length_b                   11.2070(9)
_cell_length_c                   26.943(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6188.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4087
_cell_measurement_theta_min      2.9006
_cell_measurement_theta_max      29.2965

_exptl_crystal_description       Rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    3.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22204
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8494
_reflns_number_gt                7211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_number_reflns         8494
_refine_ls_number_parameters     587
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1492
_refine_ls_wR_factor_ref         0.3658
_refine_ls_wR_factor_gt          0.3531
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_restrained_S_all      1.454
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
I1 I 0.44300(13) 0.25738(19) 0.24641(8) 0.0308(6) Uani 1 1 d . . .
I4 I 0.54604(13) 0.0459(2) 0.34352(8) 0.0349(6) Uani 1 1 d . . .
I2 I 0.53227(13) 0.4480(2) 0.12790(8) 0.0354(6) Uani 1 1 d . . .
I3 I 0.63428(13) 0.23489(19) 0.22447(8) 0.0316(6) Uani 1 1 d . . .
Cu2 Cu 0.4248(2) 0.3873(3) 0.16886(14) 0.0254(9) Uani 1 1 d . . .
Cu3 Cu 0.6523(2) 0.1104(3) 0.30328(14) 0.0255(10) Uani 1 1 d . . .
Cu4 Cu 0.5496(2) 0.2657(4) 0.30758(15) 0.0296(10) Uani 1 1 d . . .
Cu1 Cu 0.5255(2) 0.2280(4) 0.16442(16) 0.0323(11) Uani 1 1 d . . .
Fe1 Fe 0.3475(2) 0.1460(4) 0.06854(16) 0.0227(11) Uani 1 1 d . . .
Fe2 Fe 0.7247(2) 0.3540(4) 0.40500(15) 0.0210(10) Uani 1 1 d . . .
P3 P 0.7508(4) 0.0818(7) 0.3362(3) 0.0181(17) Uani 1 1 d . . .
P4 P 0.5611(5) 0.4196(8) 0.3594(3) 0.026(2) Uani 1 1 d . . .
P2 P 0.3263(4) 0.4151(7) 0.1382(3) 0.0171(17) Uani 1 1 d . . .
P1 P 0.5110(5) 0.0730(7) 0.1111(3) 0.0228(18) Uani 1 1 d . . .
C29 C 0.2515(14) 0.3703(19) 0.1803(8) 0.011(6) Uani 1 1 d D . .
C8 C 0.2648(13) 0.257(2) 0.0616(9) 0.017(7) Uani 1 1 d D . .
H8 H 0.2238 0.2479 0.0758 0.020 Uiso 1 1 calc R . .
C43 C 0.7022(19) -0.105(3) 0.3903(12) 0.032(8) Uani 1 1 d . . .
H43A H 0.6942 -0.0526 0.4177 0.048 Uiso 1 1 calc R . .
H43B H 0.7047 -0.1859 0.4020 0.048 Uiso 1 1 calc R . .
H43C H 0.6673 -0.0984 0.3667 0.048 Uiso 1 1 calc R . .
C19 C 0.7316(15) 0.535(3) 0.4106(14) 0.040(10) Uani 1 1 d D . .
H19 H 0.7575 0.5755 0.4332 0.048 Uiso 1 1 calc R . .
C45 C 0.5403(16) 0.574(3) 0.3292(10) 0.030(8) Uani 1 1 d D . .
C33 C 0.3212(17) 0.566(3) 0.1137(11) 0.026(7) Uani 1 1 d D . .
C18 C 0.7522(13) 0.497(2) 0.3616(9) 0.010(6) Uani 1 1 d D . .
H18 H 0.7932 0.5057 0.3473 0.012 Uiso 1 1 calc R . .
C17 C 0.6982(11) 0.446(2) 0.3410(9) 0.013(6) Uani 1 1 d D . .
H17 H 0.6954 0.4125 0.3094 0.015 Uiso 1 1 calc R . .
C49 C 0.508(2) 0.403(3) 0.4174(13) 0.037(9) Uani 1 1 d . . .
C39 C 0.8138(18) 0.253(3) 0.2870(12) 0.024(7) Uani 1 1 d . . .
H39A H 0.7710 0.2769 0.2764 0.036 Uiso 1 1 calc R . .
H39B H 0.8451 0.2759 0.2622 0.036 Uiso 1 1 calc R . .
H39C H 0.8241 0.2926 0.3178 0.036 Uiso 1 1 calc R . .
C1 C 0.4240(14) 0.045(2) 0.0922(10) 0.021(7) Uani 1 1 d D . .
C50 C 0.505(3) 0.519(5) 0.4510(19) 0.074(15) Uani 1 1 d . . .
H50A H 0.5489 0.5439 0.4590 0.111 Uiso 1 1 calc R . .
H50B H 0.4820 0.5016 0.4810 0.111 Uiso 1 1 calc R . .
H50C H 0.4835 0.5819 0.4334 0.111 Uiso 1 1 calc R . .
C44 C 0.8254(19) -0.057(3) 0.4017(13) 0.033(8) Uani 1 1 d . . .
H44A H 0.8145 0.0006 0.4265 0.049 Uiso 1 1 calc R . .
H44B H 0.8637 -0.0320 0.3841 0.049 Uiso 1 1 calc R . .
H44C H 0.8338 -0.1329 0.4173 0.049 Uiso 1 1 calc R . .
C13 C 0.7181(16) 0.248(2) 0.4653(10) 0.022(7) Uani 1 1 d D . .
H13 H 0.6924 0.2638 0.4929 0.026 Uiso 1 1 calc R . .
C42 C 0.776(2) -0.159(3) 0.3224(11) 0.035(8) Uani 1 1 d D . .
H42A H 0.7367 -0.1583 0.3024 0.052 Uiso 1 1 calc R . .
H42B H 0.7823 -0.2374 0.3356 0.052 Uiso 1 1 calc R . .
H42C H 0.8123 -0.1365 0.3023 0.052 Uiso 1 1 calc R . .
C40 C 0.884(2) 0.096(3) 0.3107(13) 0.036(9) Uani 1 1 d . . .
H40A H 0.8907 0.1287 0.3432 0.054 Uiso 1 1 calc R . .
H40B H 0.9137 0.1333 0.2878 0.054 Uiso 1 1 calc R . .
H40C H 0.8925 0.0116 0.3114 0.054 Uiso 1 1 calc R . .
C26 C 0.6321(19) 0.139(3) 0.0685(13) 0.038(9) Uani 1 1 d . . .
H26A H 0.6274 0.2130 0.0858 0.057 Uiso 1 1 calc R . .
H26B H 0.6596 0.1500 0.0400 0.057 Uiso 1 1 calc R . .
H26C H 0.6515 0.0806 0.0901 0.057 Uiso 1 1 calc R . .
C28 C 0.529(2) 0.197(3) 0.0211(16) 0.057(13) Uani 1 1 d D . .
H28A H 0.5211 0.2636 0.0429 0.086 Uiso 1 1 calc R . .
H28B H 0.4877 0.1700 0.0079 0.086 Uiso 1 1 calc R . .
H28C H 0.5566 0.2214 -0.0056 0.086 Uiso 1 1 calc R . .
C7 C 0.3166(12) 0.317(2) 0.0820(8) 0.006(5) Uani 1 1 d D . .
C24 C 0.498(3) -0.183(4) 0.1139(16) 0.066(13) Uani 1 1 d D . .
H24A H 0.5162 -0.1848 0.0812 0.099 Uiso 1 1 calc R . .
H24B H 0.4512 -0.1755 0.1116 0.099 Uiso 1 1 calc R . .
H24C H 0.5083 -0.2563 0.1308 0.099 Uiso 1 1 calc R . .
C30 C 0.260(2) 0.235(2) 0.1835(13) 0.029(8) Uani 1 1 d D . .
H30A H 0.3029 0.2169 0.1946 0.044 Uiso 1 1 calc R . .
H30B H 0.2525 0.2009 0.1513 0.044 Uiso 1 1 calc R . .
H30C H 0.2284 0.2036 0.2065 0.044 Uiso 1 1 calc R . .
C38 C 0.8101(19) 0.064(3) 0.2435(12) 0.029(8) Uani 1 1 d . . .
H38A H 0.7666 0.0753 0.2312 0.043 Uiso 1 1 calc R . .
H38B H 0.8194 -0.0201 0.2453 0.043 Uiso 1 1 calc R . .
H38C H 0.8406 0.1016 0.2216 0.043 Uiso 1 1 calc R . .
C14 C 0.7800(18) 0.282(4) 0.4573(13) 0.055(12) Uani 1 1 d D . .
H14 H 0.8042 0.3285 0.4793 0.066 Uiso 1 1 calc R . .
C20 C 0.6688(14) 0.501(2) 0.4184(9) 0.021(7) Uani 1 1 d D . .
H20 H 0.6445 0.5109 0.4472 0.025 Uiso 1 1 calc R . .
C22 C 0.6001(19) -0.085(4) 0.1473(17) 0.063(14) Uani 1 1 d D . .
H22A H 0.6187 -0.0909 0.1146 0.094 Uiso 1 1 calc R . .
H22B H 0.6117 -0.1540 0.1663 0.094 Uiso 1 1 calc R . .
H22C H 0.6167 -0.0146 0.1634 0.094 Uiso 1 1 calc R . .
C6 C 0.3727(15) 0.315(2) 0.0489(9) 0.016(6) Uani 1 1 d D . .
H6 H 0.4141 0.3480 0.0525 0.020 Uiso 1 1 calc R . .
C2 C 0.3903(15) -0.007(4) 0.0539(13) 0.050(11) Uiso 1 1 d D . .
H2 H 0.4108 -0.0273 0.0243 0.060 Uiso 1 1 calc R . .
C11 C 0.7533(14) 0.175(3) 0.3934(10) 0.022(7) Uani 1 1 d D . .
C4 C 0.3195(14) -0.001(2) 0.1092(8) 0.019(7) Uani 1 1 d D . .
H4 H 0.2831 -0.0179 0.1285 0.023 Uiso 1 1 calc R . .
C23 C 0.4998(19) -0.067(3) 0.1954(10) 0.033(8) Uani 1 1 d D . .
H23A H 0.4531 -0.0614 0.1944 0.049 Uiso 1 1 calc R . .
H23B H 0.5173 0.0031 0.2110 0.049 Uiso 1 1 calc R . .
H23C H 0.5123 -0.1363 0.2140 0.049 Uiso 1 1 calc R . .
C9 C 0.2841(16) 0.213(3) 0.0171(10) 0.032(8) Uani 1 1 d D . .
H9 H 0.2598 0.1660 -0.0047 0.038 Uiso 1 1 calc R . .
C35 C 0.302(3) 0.660(5) 0.1500(18) 0.074(16) Uani 1 1 d . . .
H35A H 0.2702 0.6290 0.1724 0.111 Uiso 1 1 calc R . .
H35B H 0.2844 0.7273 0.1325 0.111 Uiso 1 1 calc R . .
H35C H 0.3400 0.6851 0.1683 0.111 Uiso 1 1 calc R . .
C47 C 0.4689(17) 0.580(4) 0.3220(14) 0.045(10) Uani 1 1 d D . .
H47A H 0.4477 0.5872 0.3537 0.068 Uiso 1 1 calc R . .
H47B H 0.4540 0.5096 0.3055 0.068 Uiso 1 1 calc R . .
H47C H 0.4585 0.6490 0.3021 0.068 Uiso 1 1 calc R . .
C37 C 0.8158(14) 0.118(2) 0.2945(9) 0.010(5) Uani 1 1 d . . .
C52 C 0.448(3) 0.349(7) 0.400(3) 0.11(3) Uani 1 1 d . . .
H52A H 0.4580 0.2800 0.3805 0.172 Uiso 1 1 calc R . .
H52B H 0.4238 0.4051 0.3808 0.172 Uiso 1 1 calc R . .
H52C H 0.4223 0.3249 0.4285 0.172 Uiso 1 1 calc R . .
C41 C 0.7680(13) -0.0705(19) 0.3648(8) 0.003(5) Uani 1 1 d D . .
C21 C 0.5261(19) -0.076(4) 0.1433(11) 0.050(11) Uiso 1 1 d D . .
C51 C 0.546(3) 0.305(5) 0.449(2) 0.077(17) Uani 1 1 d . . .
H51A H 0.5860 0.3376 0.4611 0.116 Uiso 1 1 calc R . .
H51B H 0.5546 0.2370 0.4284 0.116 Uiso 1 1 calc R . .
H51C H 0.5191 0.2811 0.4766 0.116 Uiso 1 1 calc R . .
C34 C 0.372(2) 0.600(4) 0.0753(14) 0.051(11) Uani 1 1 d D . .
H34A H 0.3801 0.5330 0.0540 0.077 Uiso 1 1 calc R . .
H34B H 0.4113 0.6232 0.0916 0.077 Uiso 1 1 calc R . .
H34C H 0.3556 0.6655 0.0558 0.077 Uiso 1 1 calc R . .
C15 C 0.8025(16) 0.242(3) 0.4131(10) 0.028(8) Uani 1 1 d D . .
H15 H 0.8431 0.2568 0.3992 0.033 Uiso 1 1 calc R . .
C12 C 0.7015(16) 0.184(3) 0.4244(10) 0.039(9) Uani 1 1 d D . .
H12 H 0.6604 0.1517 0.4185 0.047 Uiso 1 1 calc R . .
C32 C 0.1842(17) 0.415(4) 0.1629(17) 0.052(11) Uani 1 1 d D . .
H32A H 0.1841 0.5005 0.1622 0.077 Uiso 1 1 calc R . .
H32B H 0.1512 0.3873 0.1855 0.077 Uiso 1 1 calc R . .
H32C H 0.1754 0.3846 0.1303 0.077 Uiso 1 1 calc R . .
C16 C 0.6489(15) 0.451(3) 0.3749(9) 0.033(9) Uani 1 1 d D . .
C27 C 0.579(2) -0.023(3) 0.0248(12) 0.036(9) Uani 1 1 d D . .
H27A H 0.5988 -0.0771 0.0480 0.054 Uiso 1 1 calc R . .
H27B H 0.6088 -0.0072 -0.0018 0.054 Uiso 1 1 calc R . .
H27C H 0.5399 -0.0585 0.0117 0.054 Uiso 1 1 calc R . .
C48 C 0.561(2) 0.564(3) 0.2790(10) 0.038(9) Uani 1 1 d D . .
H48A H 0.6078 0.5592 0.2779 0.057 Uiso 1 1 calc R . .
H48B H 0.5470 0.6336 0.2609 0.057 Uiso 1 1 calc R . .
H48C H 0.5425 0.4942 0.2643 0.057 Uiso 1 1 calc R . .
C46 C 0.560(3) 0.684(5) 0.361(2) 0.078(16) Uani 1 1 d . . .
H46A H 0.5424 0.6771 0.3936 0.117 Uiso 1 1 calc R . .
H46B H 0.5438 0.7556 0.3454 0.117 Uiso 1 1 calc R . .
H46C H 0.6070 0.6887 0.3627 0.117 Uiso 1 1 calc R . .
C25 C 0.5620(17) 0.093(2) 0.0509(11) 0.026(7) Uani 1 1 d D . .
C5 C 0.3746(14) 0.055(3) 0.1255(12) 0.037(9) Uani 1 1 d D . .
H5 H 0.3779 0.0945 0.1558 0.044 Uiso 1 1 calc R . .
C3 C 0.3259(14) -0.027(2) 0.0612(8) 0.017(6) Uani 1 1 d D . .
H3 H 0.2944 -0.0518 0.0387 0.021 Uiso 1 1 calc R . .
C10 C 0.3463(17) 0.251(3) 0.0111(13) 0.044(11) Uani 1 1 d D . .
H10 H 0.3699 0.2339 -0.0175 0.053 Uiso 1 1 calc R . .
C31 C 0.273(2) 0.430(3) 0.2316(10) 0.036(9) Uani 1 1 d D . .
H31A H 0.2683 0.5147 0.2296 0.054 Uiso 1 1 calc R . .
H31B H 0.3184 0.4108 0.2380 0.054 Uiso 1 1 calc R . .
H31C H 0.2468 0.3992 0.2580 0.054 Uiso 1 1 calc R . .
C36 C 0.257(3) 0.589(5) 0.0797(19) 0.068(15) Uani 1 1 d . . .
H36A H 0.2580 0.5357 0.0518 0.103 Uiso 1 1 calc R . .
H36B H 0.2576 0.6700 0.0681 0.103 Uiso 1 1 calc R . .
H36C H 0.2189 0.5751 0.0990 0.103 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.574(5) . ?
I1 Cu4 2.738(5) . ?
I1 Cu1 2.801(5) . ?
I4 Cu3 2.538(5) . ?
I4 Cu4 2.648(5) . ?
I2 Cu2 2.555(5) . ?
I2 Cu1 2.659(5) . ?
I3 Cu3 2.567(5) . ?
I3 Cu1 2.756(5) . ?
I3 Cu4 2.854(5) . ?
Cu2 P2 2.203(10) . ?
Cu2 Cu1 2.731(6) . ?
Cu3 P3 2.229(10) . ?
Cu3 Cu4 2.733(6) . ?
Cu4 P4 2.232(10) . ?
Cu1 P1 2.273(9) . ?
Fe1 C5 1.93(4) . ?
Fe1 C10 1.94(4) . ?
Fe1 C2 1.96(4) . ?
Fe1 C3 2.00(3) . ?
Fe1 C1 2.03(3) . ?
Fe1 C6 2.04(3) . ?
Fe1 C9 2.04(3) . ?
Fe1 C7 2.05(2) . ?
Fe1 C4 2.06(3) . ?
Fe1 C8 2.11(3) . ?
Fe2 C14 1.98(4) . ?
Fe2 C13 2.02(3) . ?
Fe2 C12 2.03(4) . ?
Fe2 C19 2.03(4) . ?
Fe2 C15 2.04(3) . ?
Fe2 C20 2.04(3) . ?
Fe2 C18 2.06(3) . ?
Fe2 C16 2.06(3) . ?
Fe2 C17 2.08(3) . ?
Fe2 C11 2.11(3) . ?
P3 C37 1.79(3) . ?
P3 C11 1.86(3) . ?
P3 C41 1.91(2) . ?
P4 C16 1.88(3) . ?
P4 C49 1.91(4) . ?
P4 C45 1.96(3) . ?
P2 C33 1.82(3) . ?
P2 C7 1.88(2) . ?
P2 C29 1.97(3) . ?
P1 C1 1.88(3) . ?
P1 C21 1.91(4) . ?
P1 C25 1.94(3) . ?
C29 C30 1.523(14) . ?
C29 C32 1.540(19) . ?
C29 C31 1.598(19) . ?
C8 C9 1.357(19) . ?
C8 C7 1.373(18) . ?
C43 C41 1.56(4) . ?
C19 C20 1.356(19) . ?
C19 C18 1.45(4) . ?
C45 C48 1.422(19) . ?
C45 C47 1.478(19) . ?
C45 C46 1.56(6) . ?
C33 C35 1.49(6) . ?
C33 C34 1.51(2) . ?
C33 C36 1.62(6) . ?
C18 C17 1.366(18) . ?
C17 C16 1.364(19) . ?
C49 C52 1.45(7) . ?
C49 C50 1.58(6) . ?
C49 C51 1.59(6) . ?
C39 C37 1.54(4) . ?
C1 C5 1.359(19) . ?
C1 C2 1.370(19) . ?
C44 C41 1.55(4) . ?
C13 C14 1.34(2) . ?
C13 C12 1.355(19) . ?
C42 C41 1.520(18) . ?
C40 C37 1.49(5) . ?
C26 C25 1.60(5) . ?
C28 C25 1.577(19) . ?
C7 C6 1.46(4) . ?
C24 C21 1.55(2) . ?
C38 C37 1.51(4) . ?
C14 C15 1.354(19) . ?
C20 C16 1.360(19) . ?
C22 C21 1.52(2) . ?
C6 C10 1.359(19) . ?
C2 C3 1.354(19) . ?
C11 C12 1.355(19) . ?
C11 C15 1.364(19) . ?
C4 C3 1.330(18) . ?
C4 C5 1.363(19) . ?
C23 C21 1.508(19) . ?
C9 C10 1.35(2) . ?
C27 C25 1.517(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu4 125.80(16) . . ?
Cu2 I1 Cu1 60.90(14) . . ?
Cu4 I1 Cu1 89.84(16) . . ?
Cu3 I4 Cu4 63.56(15) . . ?
Cu2 I2 Cu1 63.14(15) . . ?
Cu3 I3 Cu1 125.92(17) . . ?
Cu3 I3 Cu4 60.27(14) . . ?
Cu1 I3 Cu4 88.41(15) . . ?
P2 Cu2 I2 126.2(3) . . ?
P2 Cu2 I1 121.1(3) . . ?
I2 Cu2 I1 112.12(18) . . ?
P2 Cu2 Cu1 140.2(3) . . ?
I2 Cu2 Cu1 60.28(14) . . ?
I1 Cu2 Cu1 63.66(14) . . ?
P3 Cu3 I4 124.5(3) . . ?
P3 Cu3 I3 122.6(3) . . ?
I4 Cu3 I3 112.65(19) . . ?
P3 Cu3 Cu4 140.6(3) . . ?
I4 Cu3 Cu4 60.18(14) . . ?
I3 Cu3 Cu4 65.07(14) . . ?
P4 Cu4 I4 119.5(3) . . ?
P4 Cu4 Cu3 115.9(3) . . ?
I4 Cu4 Cu3 56.26(13) . . ?
P4 Cu4 I1 119.1(3) . . ?
I4 Cu4 I1 99.59(16) . . ?
Cu3 Cu4 I1 124.55(18) . . ?
P4 Cu4 I3 121.4(3) . . ?
I4 Cu4 I3 101.03(15) . . ?
Cu3 Cu4 I3 54.66(13) . . ?
I1 Cu4 I3 90.50(14) . . ?
P1 Cu1 I2 118.8(3) . . ?
P1 Cu1 Cu2 115.4(3) . . ?
I2 Cu1 Cu2 56.58(14) . . ?
P1 Cu1 I3 119.9(3) . . ?
I2 Cu1 I3 98.58(16) . . ?
Cu2 Cu1 I3 124.55(19) . . ?
P1 Cu1 I1 120.6(3) . . ?
I2 Cu1 I1 102.38(16) . . ?
Cu2 Cu1 I1 55.44(13) . . ?
I3 Cu1 I1 91.26(14) . . ?
C5 Fe1 C10 163.7(13) . . ?
C5 Fe1 C2 64.5(14) . . ?
C10 Fe1 C2 112.0(15) . . ?
C5 Fe1 C3 68.2(11) . . ?
C10 Fe1 C3 120.3(10) . . ?
C2 Fe1 C3 40.0(7) . . ?
C5 Fe1 C1 40.0(7) . . ?
C10 Fe1 C1 126.5(14) . . ?
C2 Fe1 C1 40.0(7) . . ?
C3 Fe1 C1 70.3(11) . . ?
C5 Fe1 C6 129.0(11) . . ?
C10 Fe1 C6 39.9(7) . . ?
C2 Fe1 C6 130.3(13) . . ?
C3 Fe1 C6 159.1(10) . . ?
C1 Fe1 C6 113.8(12) . . ?
C5 Fe1 C9 156.7(12) . . ?
C10 Fe1 C9 39.6(7) . . ?
C2 Fe1 C9 117.8(12) . . ?
C3 Fe1 C9 98.4(12) . . ?
C1 Fe1 C9 154.9(10) . . ?
C6 Fe1 C9 69.1(12) . . ?
C5 Fe1 C7 116.4(12) . . ?
C10 Fe1 C7 64.6(12) . . ?
C2 Fe1 C7 171.2(12) . . ?
C3 Fe1 C7 148.8(11) . . ?
C1 Fe1 C7 134.6(10) . . ?
C6 Fe1 C7 41.7(10) . . ?
C9 Fe1 C7 65.3(10) . . ?
C5 Fe1 C4 39.8(7) . . ?
C10 Fe1 C4 154.6(11) . . ?
C2 Fe1 C4 62.2(13) . . ?
C3 Fe1 C4 38.3(6) . . ?
C1 Fe1 C4 66.7(11) . . ?
C6 Fe1 C4 162.6(10) . . ?
C9 Fe1 C4 118.4(12) . . ?
C7 Fe1 C4 124.5(10) . . ?
C5 Fe1 C8 127.9(11) . . ?
C10 Fe1 C8 64.0(13) . . ?
C2 Fe1 C8 148.7(10) . . ?
C3 Fe1 C8 112.6(11) . . ?
C1 Fe1 C8 166.9(10) . . ?
C6 Fe1 C8 68.4(11) . . ?
C9 Fe1 C8 38.1(6) . . ?
C7 Fe1 C8 38.5(6) . . ?
C4 Fe1 C8 107.1(11) . . ?
C14 Fe2 C13 39.2(7) . . ?
C14 Fe2 C12 64.6(14) . . ?
C13 Fe2 C12 39.1(7) . . ?
C14 Fe2 C19 108.1(16) . . ?
C13 Fe2 C19 122.2(13) . . ?
C12 Fe2 C19 158.4(13) . . ?
C14 Fe2 C15 39.4(7) . . ?
C13 Fe2 C15 66.6(12) . . ?
C12 Fe2 C15 65.1(12) . . ?
C19 Fe2 C15 123.4(12) . . ?
C14 Fe2 C20 121.6(12) . . ?
C13 Fe2 C20 107.3(12) . . ?
C12 Fe2 C20 125.5(12) . . ?
C19 Fe2 C20 38.9(7) . . ?
C15 Fe2 C20 156.5(10) . . ?
C14 Fe2 C18 124.3(12) . . ?
C13 Fe2 C18 158.9(10) . . ?
C12 Fe2 C18 159.8(10) . . ?
C19 Fe2 C18 41.4(12) . . ?
C15 Fe2 C18 109.0(12) . . ?
C20 Fe2 C18 68.0(11) . . ?
C14 Fe2 C16 157.6(11) . . ?
C13 Fe2 C16 125.2(12) . . ?
C12 Fe2 C16 114.8(13) . . ?
C19 Fe2 C16 63.6(12) . . ?
C15 Fe2 C16 162.8(10) . . ?
C20 Fe2 C16 38.7(6) . . ?
C18 Fe2 C16 64.7(11) . . ?
C14 Fe2 C17 160.2(11) . . ?
C13 Fe2 C17 160.2(11) . . ?
C12 Fe2 C17 127.9(10) . . ?
C19 Fe2 C17 65.7(13) . . ?
C15 Fe2 C17 126.7(11) . . ?
C20 Fe2 C17 66.4(10) . . ?
C18 Fe2 C17 38.5(6) . . ?
C16 Fe2 C17 38.4(6) . . ?
C14 Fe2 C11 64.0(13) . . ?
C13 Fe2 C11 65.0(11) . . ?
C12 Fe2 C11 38.2(6) . . ?
C19 Fe2 C11 159.4(12) . . ?
C15 Fe2 C11 38.3(6) . . ?
C20 Fe2 C11 161.7(11) . . ?
C18 Fe2 C11 125.2(11) . . ?
C16 Fe2 C11 130.7(11) . . ?
C17 Fe2 C11 114.7(10) . . ?
C37 P3 C11 111.9(12) . . ?
C37 P3 C41 108.6(12) . . ?
C11 P3 C41 99.5(12) . . ?
C37 P3 Cu3 113.0(9) . . ?
C11 P3 Cu3 105.8(10) . . ?
C41 P3 Cu3 117.2(9) . . ?
C16 P4 C49 112.3(15) . . ?
C16 P4 C45 97.7(15) . . ?
C49 P4 C45 107.4(15) . . ?
C16 P4 Cu4 112.7(9) . . ?
C49 P4 Cu4 112.2(12) . . ?
C45 P4 Cu4 113.5(9) . . ?
C33 P2 C7 104.1(13) . . ?
C33 P2 C29 113.6(13) . . ?
C7 P2 C29 103.5(10) . . ?
C33 P2 Cu2 108.7(12) . . ?
C7 P2 Cu2 108.5(9) . . ?
C29 P2 Cu2 117.4(8) . . ?
C1 P1 C21 97.6(15) . . ?
C1 P1 C25 107.6(13) . . ?
C21 P1 C25 113.0(13) . . ?
C1 P1 Cu1 115.0(9) . . ?
C21 P1 Cu1 111.2(10) . . ?
C25 P1 Cu1 111.7(9) . . ?
C30 C29 C32 116(3) . . ?
C30 C29 C31 110(2) . . ?
C32 C29 C31 112(3) . . ?
C30 C29 P2 102(2) . . ?
C32 C29 P2 116(2) . . ?
C31 C29 P2 100(2) . . ?
C9 C8 C7 108(3) . . ?
C9 C8 Fe1 68.3(19) . . ?
C7 C8 Fe1 68.6(15) . . ?
C20 C19 C18 110(3) . . ?
C20 C19 Fe2 70.9(19) . . ?
C18 C19 Fe2 70.3(18) . . ?
C48 C45 C47 100(3) . . ?
C48 C45 C46 120(3) . . ?
C47 C45 C46 107(3) . . ?
C48 C45 P4 105(2) . . ?
C47 C45 P4 108(3) . . ?
C46 C45 P4 115(3) . . ?
C35 C33 C34 117(3) . . ?
C35 C33 C36 93(3) . . ?
C34 C33 C36 97(3) . . ?
C35 C33 P2 116(3) . . ?
C34 C33 P2 116(3) . . ?
C36 C33 P2 114(3) . . ?
C17 C18 C19 105(2) . . ?
C17 C18 Fe2 71.4(15) . . ?
C19 C18 Fe2 68.3(17) . . ?
C16 C17 C18 108(2) . . ?
C16 C17 Fe2 70.2(18) . . ?
C18 C17 Fe2 70.1(15) . . ?
C52 C49 C50 120(5) . . ?
C52 C49 C51 107(4) . . ?
C50 C49 C51 106(4) . . ?
C52 C49 P4 105(4) . . ?
C50 C49 P4 114(3) . . ?
C51 C49 P4 103(3) . . ?
C5 C1 C2 99(3) . . ?
C5 C1 P1 121(2) . . ?
C2 C1 P1 139(2) . . ?
C5 C1 Fe1 66(2) . . ?
C2 C1 Fe1 67(2) . . ?
P1 C1 Fe1 136.3(15) . . ?
C14 C13 C12 105(3) . . ?
C14 C13 Fe2 69(2) . . ?
C12 C13 Fe2 70.9(19) . . ?
C8 C7 C6 111(2) . . ?
C8 C7 P2 134(2) . . ?
C6 C7 P2 114.8(17) . . ?
C8 C7 Fe1 72.9(15) . . ?
C6 C7 Fe1 68.4(14) . . ?
P2 C7 Fe1 130.8(13) . . ?
C13 C14 C15 111(3) . . ?
C13 C14 Fe2 72(2) . . ?
C15 C14 Fe2 73(2) . . ?
C19 C20 C16 105(3) . . ?
C19 C20 Fe2 70(2) . . ?
C16 C20 Fe2 71.5(19) . . ?
C10 C6 C7 99(3) . . ?
C10 C6 Fe1 66(2) . . ?
C7 C6 Fe1 69.9(15) . . ?
C3 C2 C1 117(3) . . ?
C3 C2 Fe1 71(2) . . ?
C1 C2 Fe1 73(2) . . ?
C12 C11 C15 107(3) . . ?
C12 C11 P3 122(2) . . ?
C15 C11 P3 131(2) . . ?
C12 C11 Fe2 68(2) . . ?
C15 C11 Fe2 68.0(18) . . ?
P3 C11 Fe2 130.5(16) . . ?
C3 C4 C5 109(3) . . ?
C3 C4 Fe1 68.3(16) . . ?
C5 C4 Fe1 64.9(19) . . ?
C10 C9 C8 105(3) . . ?
C10 C9 Fe1 66(2) . . ?
C8 C9 Fe1 73.6(19) . . ?
C40 C37 C38 106(3) . . ?
C40 C37 C39 103(3) . . ?
C38 C37 C39 106(2) . . ?
C40 C37 P3 119(2) . . ?
C38 C37 P3 115(2) . . ?
C39 C37 P3 107(2) . . ?
C42 C41 C44 118(3) . . ?
C42 C41 C43 105(2) . . ?
C44 C41 C43 114(2) . . ?
C42 C41 P3 107.3(18) . . ?
C44 C41 P3 108.4(18) . . ?
C43 C41 P3 103.9(19) . . ?
C23 C21 C22 107(3) . . ?
C23 C21 C24 113(3) . . ?
C22 C21 C24 111(4) . . ?
C23 C21 P1 108(2) . . ?
C22 C21 P1 104(3) . . ?
C24 C21 P1 113(3) . . ?
C14 C15 C11 106(3) . . ?
C14 C15 Fe2 68(2) . . ?
C11 C15 Fe2 73.6(19) . . ?
C11 C12 C13 110(3) . . ?
C11 C12 Fe2 74(2) . . ?
C13 C12 Fe2 70.0(19) . . ?
C20 C16 C17 112(3) . . ?
C20 C16 P4 124(2) . . ?
C17 C16 P4 123.4(19) . . ?
C20 C16 Fe2 69.8(18) . . ?
C17 C16 Fe2 71.4(18) . . ?
P4 C16 Fe2 135.0(18) . . ?
C27 C25 C28 120(3) . . ?
C27 C25 C26 102(3) . . ?
C28 C25 C26 108(3) . . ?
C27 C25 P1 114(2) . . ?
C28 C25 P1 106(2) . . ?
C26 C25 P1 106(2) . . ?
C1 C5 C4 111(3) . . ?
C1 C5 Fe1 74(2) . . ?
C4 C5 Fe1 75(2) . . ?
C4 C3 C2 102(3) . . ?
C4 C3 Fe1 73.4(17) . . ?
C2 C3 Fe1 69(2) . . ?
C9 C10 C6 117(3) . . ?
C9 C10 Fe1 74(2) . . ?
C6 C10 Fe1 74(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 I2 Cu2 P2 -132.7(3) . . . . ?
Cu1 I2 Cu2 I1 38.42(16) . . . . ?
Cu4 I1 Cu2 P2 -159.3(3) . . . . ?
Cu1 I1 Cu2 P2 134.6(3) . . . . ?
Cu4 I1 Cu2 I2 29.1(2) . . . . ?
Cu1 I1 Cu2 I2 -37.02(16) . . . . ?
Cu4 I1 Cu2 Cu1 66.09(19) . . . . ?
Cu4 I4 Cu3 P3 133.3(3) . . . . ?
Cu4 I4 Cu3 I3 -40.05(15) . . . . ?
Cu1 I3 Cu3 P3 161.4(3) . . . . ?
Cu4 I3 Cu3 P3 -135.5(3) . . . . ?
Cu1 I3 Cu3 I4 -25.0(3) . . . . ?
Cu4 I3 Cu3 I4 37.99(15) . . . . ?
Cu1 I3 Cu3 Cu4 -63.0(2) . . . . ?
Cu3 I4 Cu4 P4 -103.1(4) . . . . ?
Cu3 I4 Cu4 I1 125.37(18) . . . . ?
Cu3 I4 Cu4 I3 32.97(14) . . . . ?
P3 Cu3 Cu4 P4 0.3(6) . . . . ?
I4 Cu3 Cu4 P4 109.5(3) . . . . ?
I3 Cu3 Cu4 P4 -111.4(3) . . . . ?
P3 Cu3 Cu4 I4 -109.3(4) . . . . ?
I3 Cu3 Cu4 I4 139.09(16) . . . . ?
P3 Cu3 Cu4 I1 173.3(4) . . . . ?
I4 Cu3 Cu4 I1 -77.5(2) . . . . ?
I3 Cu3 Cu4 I1 61.6(2) . . . . ?
P3 Cu3 Cu4 I3 111.7(4) . . . . ?
I4 Cu3 Cu4 I3 -139.09(16) . . . . ?
Cu2 I1 Cu4 P4 73.7(4) . . . . ?
Cu1 I1 Cu4 P4 126.7(3) . . . . ?
Cu2 I1 Cu4 I4 -154.50(17) . . . . ?
Cu1 I1 Cu4 I4 -101.48(16) . . . . ?
Cu2 I1 Cu4 Cu3 -99.1(2) . . . . ?
Cu1 I1 Cu4 Cu3 -46.1(2) . . . . ?
Cu2 I1 Cu4 I3 -53.2(2) . . . . ?
Cu1 I1 Cu4 I3 -0.20(15) . . . . ?
Cu3 I3 Cu4 P4 101.3(4) . . . . ?
Cu1 I3 Cu4 P4 -124.9(4) . . . . ?
Cu3 I3 Cu4 I4 -33.69(15) . . . . ?
Cu1 I3 Cu4 I4 100.08(16) . . . . ?
Cu1 I3 Cu4 Cu3 133.77(16) . . . . ?
Cu3 I3 Cu4 I1 -133.56(17) . . . . ?
Cu1 I3 Cu4 I1 0.21(16) . . . . ?
Cu2 I2 Cu1 P1 102.9(4) . . . . ?
Cu2 I2 Cu1 I3 -125.99(18) . . . . ?
Cu2 I2 Cu1 I1 -32.79(14) . . . . ?
P2 Cu2 Cu1 P1 3.1(6) . . . . ?
I2 Cu2 Cu1 P1 -109.0(3) . . . . ?
I1 Cu2 Cu1 P1 110.9(3) . . . . ?
P2 Cu2 Cu1 I2 112.1(4) . . . . ?
I1 Cu2 Cu1 I2 -140.03(16) . . . . ?
P2 Cu2 Cu1 I3 -171.6(4) . . . . ?
I2 Cu2 Cu1 I3 76.3(2) . . . . ?
I1 Cu2 Cu1 I3 -63.8(2) . . . . ?
P2 Cu2 Cu1 I1 -107.9(4) . . . . ?
I2 Cu2 Cu1 I1 140.03(16) . . . . ?
Cu3 I3 Cu1 P1 -76.3(4) . . . . ?
Cu4 I3 Cu1 P1 -127.0(3) . . . . ?
Cu3 I3 Cu1 I2 153.25(17) . . . . ?
Cu4 I3 Cu1 I2 102.51(15) . . . . ?
Cu3 I3 Cu1 Cu2 98.2(3) . . . . ?
Cu4 I3 Cu1 Cu2 47.4(2) . . . . ?
Cu3 I3 Cu1 I1 50.5(2) . . . . ?
Cu4 I3 Cu1 I1 -0.20(15) . . . . ?
Cu2 I1 Cu1 P1 -101.4(4) . . . . ?
Cu4 I1 Cu1 P1 126.5(3) . . . . ?
Cu2 I1 Cu1 I2 33.29(15) . . . . ?
Cu4 I1 Cu1 I2 -98.85(16) . . . . ?
Cu4 I1 Cu1 Cu2 -132.14(15) . . . . ?
Cu2 I1 Cu1 I3 132.35(17) . . . . ?
Cu4 I1 Cu1 I3 0.21(16) . . . . ?
I4 Cu3 P3 C37 171.3(9) . . . . ?
I3 Cu3 P3 C37 -15.9(10) . . . . ?
Cu4 Cu3 P3 C37 -105.3(10) . . . . ?
I4 Cu3 P3 C11 -65.9(10) . . . . ?
I3 Cu3 P3 C11 106.9(10) . . . . ?
Cu4 Cu3 P3 C11 17.5(11) . . . . ?
I4 Cu3 P3 C41 43.9(9) . . . . ?
I3 Cu3 P3 C41 -143.4(8) . . . . ?
Cu4 Cu3 P3 C41 127.3(8) . . . . ?
I4 Cu4 P4 C16 85.0(11) . . . . ?
Cu3 Cu4 P4 C16 20.8(11) . . . . ?
I1 Cu4 P4 C16 -152.6(11) . . . . ?
I3 Cu4 P4 C16 -42.0(12) . . . . ?
I4 Cu4 P4 C49 -43.0(15) . . . . ?
Cu3 Cu4 P4 C49 -107.2(14) . . . . ?
I1 Cu4 P4 C49 79.4(14) . . . . ?
I3 Cu4 P4 C49 -170.0(14) . . . . ?
I4 Cu4 P4 C45 -165.0(11) . . . . ?
Cu3 Cu4 P4 C45 130.7(11) . . . . ?
I1 Cu4 P4 C45 -42.7(12) . . . . ?
I3 Cu4 P4 C45 67.9(12) . . . . ?
I2 Cu2 P2 C33 -44.7(11) . . . . ?
I1 Cu2 P2 C33 145.0(10) . . . . ?
Cu1 Cu2 P2 C33 -129.9(10) . . . . ?
I2 Cu2 P2 C7 67.9(9) . . . . ?
I1 Cu2 P2 C7 -102.5(8) . . . . ?
Cu1 Cu2 P2 C7 -17.4(10) . . . . ?
I2 Cu2 P2 C29 -175.4(7) . . . . ?
I1 Cu2 P2 C29 14.3(8) . . . . ?
Cu1 Cu2 P2 C29 99.4(8) . . . . ?
I2 Cu1 P1 C1 -82.7(10) . . . . ?
Cu2 Cu1 P1 C1 -18.5(11) . . . . ?
I3 Cu1 P1 C1 156.5(10) . . . . ?
I1 Cu1 P1 C1 44.9(11) . . . . ?
I2 Cu1 P1 C21 167.6(12) . . . . ?
Cu2 Cu1 P1 C21 -128.2(12) . . . . ?
I3 Cu1 P1 C21 46.8(13) . . . . ?
I1 Cu1 P1 C21 -64.9(13) . . . . ?
I2 Cu1 P1 C25 40.3(11) . . . . ?
Cu2 Cu1 P1 C25 104.5(11) . . . . ?
I3 Cu1 P1 C25 -80.5(11) . . . . ?
I1 Cu1 P1 C25 167.8(10) . . . . ?
C33 P2 C29 C30 165.6(19) . . . . ?
C7 P2 C29 C30 53(2) . . . . ?
Cu2 P2 C29 C30 -66.1(18) . . . . ?
C33 P2 C29 C32 39(3) . . . . ?
C7 P2 C29 C32 -73(2) . . . . ?
Cu2 P2 C29 C32 167(2) . . . . ?
C33 P2 C29 C31 -82(2) . . . . ?
C7 P2 C29 C31 165.9(18) . . . . ?
Cu2 P2 C29 C31 46.4(18) . . . . ?
C5 Fe1 C8 C9 -153.3(19) . . . . ?
C10 Fe1 C8 C9 39.9(16) . . . . ?
C2 Fe1 C8 C9 -50(3) . . . . ?
C3 Fe1 C8 C9 -74.1(19) . . . . ?
C1 Fe1 C8 C9 -174(4) . . . . ?
C6 Fe1 C8 C9 83.4(18) . . . . ?
C7 Fe1 C8 C9 121(2) . . . . ?
C4 Fe1 C8 C9 -114.5(18) . . . . ?
C5 Fe1 C8 C7 85.7(19) . . . . ?
C10 Fe1 C8 C7 -81.1(16) . . . . ?
C2 Fe1 C8 C7 -171(2) . . . . ?
C3 Fe1 C8 C7 164.9(14) . . . . ?
C1 Fe1 C8 C7 65(5) . . . . ?
C6 Fe1 C8 C7 -37.6(14) . . . . ?
C9 Fe1 C8 C7 -121(2) . . . . ?
C4 Fe1 C8 C7 124.5(15) . . . . ?
C14 Fe2 C19 C20 -118.1(19) . . . . ?
C13 Fe2 C19 C20 -77(2) . . . . ?
C12 Fe2 C19 C20 -52(5) . . . . ?
C15 Fe2 C19 C20 -158.8(16) . . . . ?
C18 Fe2 C19 C20 120(3) . . . . ?
C16 Fe2 C19 C20 39.4(16) . . . . ?
C17 Fe2 C19 C20 82.0(19) . . . . ?
C11 Fe2 C19 C20 178(3) . . . . ?
C14 Fe2 C19 C18 121.6(17) . . . . ?
C13 Fe2 C19 C18 162.4(16) . . . . ?
C12 Fe2 C19 C18 -172(3) . . . . ?
C15 Fe2 C19 C18 81(2) . . . . ?
C20 Fe2 C19 C18 -120(3) . . . . ?
C16 Fe2 C19 C18 -80.9(17) . . . . ?
C17 Fe2 C19 C18 -38.2(14) . . . . ?
C11 Fe2 C19 C18 58(4) . . . . ?
C16 P4 C45 C48 84(2) . . . . ?
C49 P4 C45 C48 -159(3) . . . . ?
Cu4 P4 C45 C48 -35(3) . . . . ?
C16 P4 C45 C47 -169(2) . . . . ?
C49 P4 C45 C47 -53(3) . . . . ?
Cu4 P4 C45 C47 72(2) . . . . ?
C16 P4 C45 C46 -50(3) . . . . ?
C49 P4 C45 C46 66(3) . . . . ?
Cu4 P4 C45 C46 -169(3) . . . . ?
C7 P2 C33 C35 158(3) . . . . ?
C29 P2 C33 C35 46(4) . . . . ?
Cu2 P2 C33 C35 -87(3) . . . . ?
C7 P2 C33 C34 -60(3) . . . . ?
C29 P2 C33 C34 -171(3) . . . . ?
Cu2 P2 C33 C34 56(3) . . . . ?
C7 P2 C33 C36 52(3) . . . . ?
C29 P2 C33 C36 -60(3) . . . . ?
Cu2 P2 C33 C36 168(2) . . . . ?
C20 C19 C18 C17 2(4) . . . . ?
Fe2 C19 C18 C17 62.6(19) . . . . ?
C20 C19 C18 Fe2 -60(2) . . . . ?
C14 Fe2 C18 C17 166.6(16) . . . . ?
C13 Fe2 C18 C17 -160(3) . . . . ?
C12 Fe2 C18 C17 56(4) . . . . ?
C19 Fe2 C18 C17 -115(2) . . . . ?
C15 Fe2 C18 C17 125.6(16) . . . . ?
C20 Fe2 C18 C17 -79.4(16) . . . . ?
C16 Fe2 C18 C17 -37.1(14) . . . . ?
C11 Fe2 C18 C17 86.2(18) . . . . ?
C14 Fe2 C18 C19 -78(2) . . . . ?
C13 Fe2 C18 C19 -45(4) . . . . ?
C12 Fe2 C18 C19 171(3) . . . . ?
C15 Fe2 C18 C19 -119.3(18) . . . . ?
C20 Fe2 C18 C19 35.8(15) . . . . ?
C16 Fe2 C18 C19 78.0(18) . . . . ?
C17 Fe2 C18 C19 115(2) . . . . ?
C11 Fe2 C18 C19 -158.7(18) . . . . ?
C19 C18 C17 C16 0(3) . . . . ?
Fe2 C18 C17 C16 60(2) . . . . ?
C19 C18 C17 Fe2 -60(2) . . . . ?
C14 Fe2 C17 C16 -153(4) . . . . ?
C13 Fe2 C17 C16 40(4) . . . . ?
C12 Fe2 C17 C16 83(2) . . . . ?
C19 Fe2 C17 C16 -77.6(18) . . . . ?
C15 Fe2 C17 C16 167.9(17) . . . . ?
C20 Fe2 C17 C16 -34.9(15) . . . . ?
C18 Fe2 C17 C16 -119(2) . . . . ?
C11 Fe2 C17 C16 125.1(17) . . . . ?
C14 Fe2 C17 C18 -35(4) . . . . ?
C13 Fe2 C17 C18 159(3) . . . . ?
C12 Fe2 C17 C18 -158.6(17) . . . . ?
C19 Fe2 C17 C18 41.1(17) . . . . ?
C15 Fe2 C17 C18 -73.5(19) . . . . ?
C20 Fe2 C17 C18 83.8(17) . . . . ?
C16 Fe2 C17 C18 119(2) . . . . ?
C11 Fe2 C17 C18 -116.3(17) . . . . ?
C16 P4 C49 C52 -165(4) . . . . ?
C45 P4 C49 C52 89(4) . . . . ?
Cu4 P4 C49 C52 -37(4) . . . . ?
C16 P4 C49 C50 61(4) . . . . ?
C45 P4 C49 C50 -45(4) . . . . ?
Cu4 P4 C49 C50 -170(3) . . . . ?
C16 P4 C49 C51 -53(3) . . . . ?
C45 P4 C49 C51 -160(3) . . . . ?
Cu4 P4 C49 C51 75(3) . . . . ?
C21 P1 C1 C5 78(3) . . . . ?
C25 P1 C1 C5 -165(3) . . . . ?
Cu1 P1 C1 C5 -40(3) . . . . ?
C21 P1 C1 C2 -86(4) . . . . ?
C25 P1 C1 C2 31(4) . . . . ?
Cu1 P1 C1 C2 157(4) . . . . ?
C21 P1 C1 Fe1 164(2) . . . . ?
C25 P1 C1 Fe1 -79(2) . . . . ?
Cu1 P1 C1 Fe1 46(2) . . . . ?
C10 Fe1 C1 C5 167.1(18) . . . . ?
C2 Fe1 C1 C5 -112(3) . . . . ?
C3 Fe1 C1 C5 -79.1(18) . . . . ?
C6 Fe1 C1 C5 122.9(18) . . . . ?
C9 Fe1 C1 C5 -146(3) . . . . ?
C7 Fe1 C1 C5 78(2) . . . . ?
C4 Fe1 C1 C5 -38.1(16) . . . . ?
C8 Fe1 C1 C5 26(5) . . . . ?
C5 Fe1 C1 C2 112(3) . . . . ?
C10 Fe1 C1 C2 -81(2) . . . . ?
C3 Fe1 C1 C2 32.9(18) . . . . ?
C6 Fe1 C1 C2 -125(2) . . . . ?
C9 Fe1 C1 C2 -34(4) . . . . ?
C7 Fe1 C1 C2 -170(2) . . . . ?
C4 Fe1 C1 C2 74(2) . . . . ?
C8 Fe1 C1 C2 138(4) . . . . ?
C5 Fe1 C1 P1 -110(3) . . . . ?
C10 Fe1 C1 P1 57(2) . . . . ?
C2 Fe1 C1 P1 138(3) . . . . ?
C3 Fe1 C1 P1 171(2) . . . . ?
C6 Fe1 C1 P1 13(2) . . . . ?
C9 Fe1 C1 P1 104(3) . . . . ?
C7 Fe1 C1 P1 -32(3) . . . . ?
C4 Fe1 C1 P1 -148(2) . . . . ?
C8 Fe1 C1 P1 -84(5) . . . . ?
C12 Fe2 C13 C14 115(3) . . . . ?
C19 Fe2 C13 C14 -79(2) . . . . ?
C15 Fe2 C13 C14 36.7(18) . . . . ?
C20 Fe2 C13 C14 -119(2) . . . . ?
C18 Fe2 C13 C14 -45(4) . . . . ?
C16 Fe2 C13 C14 -158(2) . . . . ?
C17 Fe2 C13 C14 173(3) . . . . ?
C11 Fe2 C13 C14 79(2) . . . . ?
C14 Fe2 C13 C12 -115(3) . . . . ?
C19 Fe2 C13 C12 165(2) . . . . ?
C15 Fe2 C13 C12 -79(2) . . . . ?
C20 Fe2 C13 C12 126(2) . . . . ?
C18 Fe2 C13 C12 -161(3) . . . . ?
C16 Fe2 C13 C12 87(2) . . . . ?
C17 Fe2 C13 C12 57(4) . . . . ?
C11 Fe2 C13 C12 -36.6(16) . . . . ?
C9 C8 C7 C6 1(3) . . . . ?
Fe1 C8 C7 C6 58.1(18) . . . . ?
C9 C8 C7 P2 172(2) . . . . ?
Fe1 C8 C7 P2 -131(2) . . . . ?
C9 C8 C7 Fe1 -57(2) . . . . ?
C33 P2 C7 C8 -98(3) . . . . ?
C29 P2 C7 C8 21(3) . . . . ?
Cu2 P2 C7 C8 146(2) . . . . ?
C33 P2 C7 C6 73(2) . . . . ?
C29 P2 C7 C6 -168.4(19) . . . . ?
Cu2 P2 C7 C6 -43(2) . . . . ?
C33 P2 C7 Fe1 154.8(17) . . . . ?
C29 P2 C7 Fe1 -86.2(18) . . . . ?
Cu2 P2 C7 Fe1 39.2(18) . . . . ?
C5 Fe1 C7 C8 -118.6(16) . . . . ?
C10 Fe1 C7 C8 79.5(17) . . . . ?
C2 Fe1 C7 C8 148(8) . . . . ?
C3 Fe1 C7 C8 -28(3) . . . . ?
C1 Fe1 C7 C8 -163.2(16) . . . . ?
C6 Fe1 C7 C8 121(2) . . . . ?
C9 Fe1 C7 C8 35.6(14) . . . . ?
C4 Fe1 C7 C8 -73.0(18) . . . . ?
C5 Fe1 C7 C6 119.9(15) . . . . ?
C10 Fe1 C7 C6 -41.9(14) . . . . ?
C2 Fe1 C7 C6 27(8) . . . . ?
C3 Fe1 C7 C6 -149.1(18) . . . . ?
C1 Fe1 C7 C6 75.3(19) . . . . ?
C9 Fe1 C7 C6 -85.8(15) . . . . ?
C4 Fe1 C7 C6 165.6(14) . . . . ?
C8 Fe1 C7 C6 -121(2) . . . . ?
C5 Fe1 C7 P2 15(2) . . . . ?
C10 Fe1 C7 P2 -147(2) . . . . ?
C2 Fe1 C7 P2 -78(8) . . . . ?
C3 Fe1 C7 P2 106(2) . . . . ?
C1 Fe1 C7 P2 -29(3) . . . . ?
C6 Fe1 C7 P2 -105(2) . . . . ?
C9 Fe1 C7 P2 169(2) . . . . ?
C4 Fe1 C7 P2 61(2) . . . . ?
C8 Fe1 C7 P2 134(2) . . . . ?
C12 C13 C14 C15 -1(5) . . . . ?
Fe2 C13 C14 C15 -63(3) . . . . ?
C12 C13 C14 Fe2 62(2) . . . . ?
C12 Fe2 C14 C13 -39.1(17) . . . . ?
C19 Fe2 C14 C13 119(2) . . . . ?
C15 Fe2 C14 C13 -120(3) . . . . ?
C20 Fe2 C14 C13 78(2) . . . . ?
C18 Fe2 C14 C13 162.0(17) . . . . ?
C16 Fe2 C14 C13 55(5) . . . . ?
C17 Fe2 C14 C13 -173(3) . . . . ?
C11 Fe2 C14 C13 -82(2) . . . . ?
C13 Fe2 C14 C15 120(3) . . . . ?
C12 Fe2 C14 C15 81(2) . . . . ?
C19 Fe2 C14 C15 -121(2) . . . . ?
C20 Fe2 C14 C15 -161.4(17) . . . . ?
C18 Fe2 C14 C15 -78(2) . . . . ?
C16 Fe2 C14 C15 175(3) . . . . ?
C17 Fe2 C14 C15 -53(5) . . . . ?
C11 Fe2 C14 C15 38.5(16) . . . . ?
C18 C19 C20 C16 -4(4) . . . . ?
Fe2 C19 C20 C16 -63(2) . . . . ?
C18 C19 C20 Fe2 60(2) . . . . ?
C14 Fe2 C20 C19 80(2) . . . . ?
C13 Fe2 C20 C19 120(2) . . . . ?
C12 Fe2 C20 C19 159(2) . . . . ?
C15 Fe2 C20 C19 49(4) . . . . ?
C18 Fe2 C20 C19 -38(2) . . . . ?
C16 Fe2 C20 C19 -115(3) . . . . ?
C17 Fe2 C20 C19 -80(2) . . . . ?
C11 Fe2 C20 C19 -178(3) . . . . ?
C14 Fe2 C20 C16 -165.8(19) . . . . ?
C13 Fe2 C20 C16 -125.3(18) . . . . ?
C12 Fe2 C20 C16 -86(2) . . . . ?
C19 Fe2 C20 C16 115(3) . . . . ?
C15 Fe2 C20 C16 164(3) . . . . ?
C18 Fe2 C20 C16 76.6(17) . . . . ?
C17 Fe2 C20 C16 34.7(15) . . . . ?
C11 Fe2 C20 C16 -63(4) . . . . ?
C8 C7 C6 C10 0(3) . . . . ?
P2 C7 C6 C10 -173(2) . . . . ?
Fe1 C7 C6 C10 61(2) . . . . ?
C8 C7 C6 Fe1 -60.8(19) . . . . ?
P2 C7 C6 Fe1 126.3(16) . . . . ?
C5 Fe1 C6 C10 163(2) . . . . ?
C2 Fe1 C6 C10 75(3) . . . . ?
C3 Fe1 C6 C10 22(4) . . . . ?
C1 Fe1 C6 C10 119(2) . . . . ?
C9 Fe1 C6 C10 -33.9(19) . . . . ?
C7 Fe1 C6 C10 -110(3) . . . . ?
C4 Fe1 C6 C10 -153(4) . . . . ?
C8 Fe1 C6 C10 -75(2) . . . . ?
C5 Fe1 C6 C7 -87.1(19) . . . . ?
C10 Fe1 C6 C7 110(3) . . . . ?
C2 Fe1 C6 C7 -174.8(15) . . . . ?
C3 Fe1 C6 C7 132(3) . . . . ?
C1 Fe1 C6 C7 -131.1(14) . . . . ?
C9 Fe1 C6 C7 75.8(14) . . . . ?
C4 Fe1 C6 C7 -43(5) . . . . ?
C8 Fe1 C6 C7 34.8(12) . . . . ?
C5 C1 C2 C3 1(4) . . . . ?
P1 C1 C2 C3 167(3) . . . . ?
Fe1 C1 C2 C3 -58(3) . . . . ?
C5 C1 C2 Fe1 59(2) . . . . ?
P1 C1 C2 Fe1 -135(3) . . . . ?
C5 Fe1 C2 C3 86(2) . . . . ?
C10 Fe1 C2 C3 -111.5(19) . . . . ?
C1 Fe1 C2 C3 127(3) . . . . ?
C6 Fe1 C2 C3 -153.5(16) . . . . ?
C9 Fe1 C2 C3 -68(2) . . . . ?
C7 Fe1 C2 C3 -177(7) . . . . ?
C4 Fe1 C2 C3 41.2(15) . . . . ?
C8 Fe1 C2 C3 -36(3) . . . . ?
C5 Fe1 C2 C1 -41.4(16) . . . . ?
C10 Fe1 C2 C1 121(2) . . . . ?
C3 Fe1 C2 C1 -127(3) . . . . ?
C6 Fe1 C2 C1 79(2) . . . . ?
C9 Fe1 C2 C1 164.6(18) . . . . ?
C7 Fe1 C2 C1 56(9) . . . . ?
C4 Fe1 C2 C1 -86(2) . . . . ?
C8 Fe1 C2 C1 -163.0(19) . . . . ?
C37 P3 C11 C12 164(3) . . . . ?
C41 P3 C11 C12 -81(3) . . . . ?
Cu3 P3 C11 C12 41(3) . . . . ?
C37 P3 C11 C15 -18(4) . . . . ?
C41 P3 C11 C15 97(3) . . . . ?
Cu3 P3 C11 C15 -141(3) . . . . ?
C37 P3 C11 Fe2 77(2) . . . . ?
C41 P3 C11 Fe2 -168.3(17) . . . . ?
Cu3 P3 C11 Fe2 -46.3(19) . . . . ?
C14 Fe2 C11 C12 81(2) . . . . ?
C13 Fe2 C11 C12 37.5(17) . . . . ?
C19 Fe2 C11 C12 153(4) . . . . ?
C15 Fe2 C11 C12 121(3) . . . . ?
C20 Fe2 C11 C12 -31(4) . . . . ?
C18 Fe2 C11 C12 -163.8(17) . . . . ?
C16 Fe2 C11 C12 -79(2) . . . . ?
C17 Fe2 C11 C12 -120.7(18) . . . . ?
C14 Fe2 C11 C15 -39.6(16) . . . . ?
C13 Fe2 C11 C15 -83.2(18) . . . . ?
C12 Fe2 C11 C15 -121(3) . . . . ?
C19 Fe2 C11 C15 32(4) . . . . ?
C20 Fe2 C11 C15 -152(3) . . . . ?
C18 Fe2 C11 C15 75(2) . . . . ?
C16 Fe2 C11 C15 160.7(17) . . . . ?
C17 Fe2 C11 C15 118.6(17) . . . . ?
C14 Fe2 C11 P3 -165(2) . . . . ?
C13 Fe2 C11 P3 151(2) . . . . ?
C12 Fe2 C11 P3 114(3) . . . . ?
C19 Fe2 C11 P3 -93(4) . . . . ?
C15 Fe2 C11 P3 -125(3) . . . . ?
C20 Fe2 C11 P3 83(4) . . . . ?
C18 Fe2 C11 P3 -50(2) . . . . ?
C16 Fe2 C11 P3 35(3) . . . . ?
C17 Fe2 C11 P3 -7(2) . . . . ?
C5 Fe1 C4 C3 -126(3) . . . . ?
C10 Fe1 C4 C3 40(4) . . . . ?
C2 Fe1 C4 C3 -43.1(16) . . . . ?
C1 Fe1 C4 C3 -87.4(18) . . . . ?
C6 Fe1 C4 C3 177(4) . . . . ?
C9 Fe1 C4 C3 65(2) . . . . ?
C7 Fe1 C4 C3 143.5(17) . . . . ?
C8 Fe1 C4 C3 105.0(18) . . . . ?
C10 Fe1 C4 C5 165(3) . . . . ?
C2 Fe1 C4 C5 83(2) . . . . ?
C3 Fe1 C4 C5 126(3) . . . . ?
C1 Fe1 C4 C5 38.2(16) . . . . ?
C6 Fe1 C4 C5 -57(5) . . . . ?
C9 Fe1 C4 C5 -169.1(18) . . . . ?
C7 Fe1 C4 C5 -91(2) . . . . ?
C8 Fe1 C4 C5 -129.4(18) . . . . ?
C7 C8 C9 C10 -2(4) . . . . ?
Fe1 C8 C9 C10 -59(3) . . . . ?
C7 C8 C9 Fe1 57(2) . . . . ?
C5 Fe1 C9 C10 179(3) . . . . ?
C2 Fe1 C9 C10 -91(2) . . . . ?
C3 Fe1 C9 C10 -128.5(19) . . . . ?
C1 Fe1 C9 C10 -68(4) . . . . ?
C6 Fe1 C9 C10 34.1(18) . . . . ?
C7 Fe1 C9 C10 79(2) . . . . ?
C4 Fe1 C9 C10 -163.2(18) . . . . ?
C8 Fe1 C9 C10 115(3) . . . . ?
C5 Fe1 C9 C8 64(4) . . . . ?
C10 Fe1 C9 C8 -115(3) . . . . ?
C2 Fe1 C9 C8 153.2(18) . . . . ?
C3 Fe1 C9 C8 116.1(17) . . . . ?
C1 Fe1 C9 C8 177(2) . . . . ?
C6 Fe1 C9 C8 -81.2(18) . . . . ?
C7 Fe1 C9 C8 -36.0(14) . . . . ?
C4 Fe1 C9 C8 81.5(19) . . . . ?
C11 P3 C37 C40 64(3) . . . . ?
C41 P3 C37 C40 -45(2) . . . . ?
Cu3 P3 C37 C40 -176(2) . . . . ?
C11 P3 C37 C38 -169(2) . . . . ?
C41 P3 C37 C38 82(2) . . . . ?
Cu3 P3 C37 C38 -49(2) . . . . ?
C11 P3 C37 C39 -51(2) . . . . ?
C41 P3 C37 C39 -160.2(18) . . . . ?
Cu3 P3 C37 C39 68(2) . . . . ?
C37 P3 C41 C42 -57(2) . . . . ?
C11 P3 C41 C42 -174(2) . . . . ?
Cu3 P3 C41 C42 73(2) . . . . ?
C37 P3 C41 C44 72(2) . . . . ?
C11 P3 C41 C44 -46(2) . . . . ?
Cu3 P3 C41 C44 -158.9(17) . . . . ?
C37 P3 C41 C43 -167.4(17) . . . . ?
C11 P3 C41 C43 75.5(18) . . . . ?
Cu3 P3 C41 C43 -37.9(18) . . . . ?
C1 P1 C21 C23 -83(3) . . . . ?
C25 P1 C21 C23 164(2) . . . . ?
Cu1 P1 C21 C23 37(3) . . . . ?
C1 P1 C21 C22 163(2) . . . . ?
C25 P1 C21 C22 51(3) . . . . ?
Cu1 P1 C21 C22 -76(2) . . . . ?
C1 P1 C21 C24 43(3) . . . . ?
C25 P1 C21 C24 -70(3) . . . . ?
Cu1 P1 C21 C24 163(3) . . . . ?
C13 C14 C15 C11 -2(5) . . . . ?
Fe2 C14 C15 C11 -64(2) . . . . ?
C13 C14 C15 Fe2 62(3) . . . . ?
C12 C11 C15 C14 4(4) . . . . ?
P3 C11 C15 C14 -174(3) . . . . ?
Fe2 C11 C15 C14 60(3) . . . . ?
C12 C11 C15 Fe2 -56(2) . . . . ?
P3 C11 C15 Fe2 125(3) . . . . ?
C13 Fe2 C15 C14 -36.6(18) . . . . ?
C12 Fe2 C15 C14 -80(2) . . . . ?
C19 Fe2 C15 C14 78(3) . . . . ?
C20 Fe2 C15 C14 43(4) . . . . ?
C18 Fe2 C15 C14 121(2) . . . . ?
C16 Fe2 C15 C14 -173(4) . . . . ?
C17 Fe2 C15 C14 160(2) . . . . ?
C11 Fe2 C15 C14 -115(3) . . . . ?
C14 Fe2 C15 C11 115(3) . . . . ?
C13 Fe2 C15 C11 78.8(17) . . . . ?
C12 Fe2 C15 C11 35.8(15) . . . . ?
C19 Fe2 C15 C11 -167.0(18) . . . . ?
C20 Fe2 C15 C11 158(3) . . . . ?
C18 Fe2 C15 C11 -123.3(17) . . . . ?
C16 Fe2 C15 C11 -58(5) . . . . ?
C17 Fe2 C15 C11 -84.1(19) . . . . ?
C15 C11 C12 C13 -5(4) . . . . ?
P3 C11 C12 C13 174(2) . . . . ?
Fe2 C11 C12 C13 -61(2) . . . . ?
C15 C11 C12 Fe2 57(2) . . . . ?
P3 C11 C12 Fe2 -125(2) . . . . ?
C14 C13 C12 C11 3(4) . . . . ?
Fe2 C13 C12 C11 64(3) . . . . ?
C14 C13 C12 Fe2 -61(3) . . . . ?
C14 Fe2 C12 C11 -79.7(19) . . . . ?
C13 Fe2 C12 C11 -119(3) . . . . ?
C19 Fe2 C12 C11 -154(3) . . . . ?
C15 Fe2 C12 C11 -36.0(15) . . . . ?
C20 Fe2 C12 C11 168.4(16) . . . . ?
C18 Fe2 C12 C11 41(4) . . . . ?
C16 Fe2 C12 C11 125.1(17) . . . . ?
C17 Fe2 C12 C11 82(2) . . . . ?
C14 Fe2 C12 C13 39.2(17) . . . . ?
C19 Fe2 C12 C13 -35(5) . . . . ?
C15 Fe2 C12 C13 83(2) . . . . ?
C20 Fe2 C12 C13 -73(2) . . . . ?
C18 Fe2 C12 C13 160(3) . . . . ?
C16 Fe2 C12 C13 -116(2) . . . . ?
C17 Fe2 C12 C13 -158.9(18) . . . . ?
C11 Fe2 C12 C13 119(3) . . . . ?
C19 C20 C16 C17 4(4) . . . . ?
Fe2 C20 C16 C17 -59(2) . . . . ?
C19 C20 C16 P4 -166(3) . . . . ?
Fe2 C20 C16 P4 131(3) . . . . ?
C19 C20 C16 Fe2 63(2) . . . . ?
C18 C17 C16 C20 -2(4) . . . . ?
Fe2 C17 C16 C20 58(2) . . . . ?
C18 C17 C16 P4 168(2) . . . . ?
Fe2 C17 C16 P4 -132(3) . . . . ?
C18 C17 C16 Fe2 -60.1(19) . . . . ?
C49 P4 C16 C20 -24(3) . . . . ?
C45 P4 C16 C20 89(3) . . . . ?
Cu4 P4 C16 C20 -152(3) . . . . ?
C49 P4 C16 C17 168(3) . . . . ?
C45 P4 C16 C17 -80(3) . . . . ?
Cu4 P4 C16 C17 40(3) . . . . ?
C49 P4 C16 Fe2 71(2) . . . . ?
C45 P4 C16 Fe2 -176.4(17) . . . . ?
Cu4 P4 C16 Fe2 -56.8(19) . . . . ?
C14 Fe2 C16 C20 33(4) . . . . ?
C13 Fe2 C16 C20 73(2) . . . . ?
C12 Fe2 C16 C20 116.5(18) . . . . ?
C19 Fe2 C16 C20 -39.6(16) . . . . ?
C15 Fe2 C16 C20 -158(4) . . . . ?
C18 Fe2 C16 C20 -85.8(18) . . . . ?
C17 Fe2 C16 C20 -123(3) . . . . ?
C11 Fe2 C16 C20 158.4(17) . . . . ?
C14 Fe2 C16 C17 156(3) . . . . ?
C13 Fe2 C16 C17 -164.4(14) . . . . ?
C12 Fe2 C16 C17 -120.5(16) . . . . ?
C19 Fe2 C16 C17 83.5(19) . . . . ?
C15 Fe2 C16 C17 -35(5) . . . . ?
C20 Fe2 C16 C17 123(3) . . . . ?
C18 Fe2 C16 C17 37.2(14) . . . . ?
C11 Fe2 C16 C17 -79(2) . . . . ?
C14 Fe2 C16 P4 -85(4) . . . . ?
C13 Fe2 C16 P4 -45(2) . . . . ?
C12 Fe2 C16 P4 -2(2) . . . . ?
C19 Fe2 C16 P4 -158(2) . . . . ?
C15 Fe2 C16 P4 84(4) . . . . ?
C20 Fe2 C16 P4 -118(3) . . . . ?
C18 Fe2 C16 P4 156(2) . . . . ?
C17 Fe2 C16 P4 119(2) . . . . ?
C11 Fe2 C16 P4 40(2) . . . . ?
C1 P1 C25 C27 -78(3) . . . . ?
C21 P1 C25 C27 28(3) . . . . ?
Cu1 P1 C25 C27 155(2) . . . . ?
C1 P1 C25 C28 56(3) . . . . ?
C21 P1 C25 C28 163(2) . . . . ?
Cu1 P1 C25 C28 -71(3) . . . . ?
C1 P1 C25 C26 170.2(19) . . . . ?
C21 P1 C25 C26 -83(2) . . . . ?
Cu1 P1 C25 C26 43(2) . . . . ?
C2 C1 C5 C4 7(4) . . . . ?
P1 C1 C5 C4 -162(2) . . . . ?
Fe1 C1 C5 C4 67(3) . . . . ?
C2 C1 C5 Fe1 -60(2) . . . . ?
P1 C1 C5 Fe1 131(2) . . . . ?
C3 C4 C5 C1 -13(4) . . . . ?
Fe1 C4 C5 C1 -66(3) . . . . ?
C3 C4 C5 Fe1 53(2) . . . . ?
C10 Fe1 C5 C1 -40(6) . . . . ?
C2 Fe1 C5 C1 41.4(16) . . . . ?
C3 Fe1 C5 C1 85.0(18) . . . . ?
C6 Fe1 C5 C1 -81(2) . . . . ?
C9 Fe1 C5 C1 143(3) . . . . ?
C7 Fe1 C5 C1 -128.9(17) . . . . ?
C4 Fe1 C5 C1 118(3) . . . . ?
C8 Fe1 C5 C1 -172.7(15) . . . . ?
C10 Fe1 C5 C4 -158(4) . . . . ?
C2 Fe1 C5 C4 -76.5(19) . . . . ?
C3 Fe1 C5 C4 -32.8(16) . . . . ?
C1 Fe1 C5 C4 -118(3) . . . . ?
C6 Fe1 C5 C4 161.1(17) . . . . ?
C9 Fe1 C5 C4 25(4) . . . . ?
C7 Fe1 C5 C4 113.2(18) . . . . ?
C8 Fe1 C5 C4 69(2) . . . . ?
C5 C4 C3 C2 12(4) . . . . ?
Fe1 C4 C3 C2 63(2) . . . . ?
C5 C4 C3 Fe1 -51(2) . . . . ?
C1 C2 C3 C4 -8(4) . . . . ?
Fe1 C2 C3 C4 -67(2) . . . . ?
C1 C2 C3 Fe1 59(3) . . . . ?
C5 Fe1 C3 C4 34.1(16) . . . . ?
C10 Fe1 C3 C4 -161.4(19) . . . . ?
C2 Fe1 C3 C4 110(3) . . . . ?
C1 Fe1 C3 C4 77.0(18) . . . . ?
C6 Fe1 C3 C4 -178(3) . . . . ?
C9 Fe1 C3 C4 -126.1(18) . . . . ?
C7 Fe1 C3 C4 -71(3) . . . . ?
C8 Fe1 C3 C4 -89.3(19) . . . . ?
C5 Fe1 C3 C2 -76(2) . . . . ?
C10 Fe1 C3 C2 89(2) . . . . ?
C1 Fe1 C3 C2 -32.9(18) . . . . ?
C6 Fe1 C3 C2 73(4) . . . . ?
C9 Fe1 C3 C2 124(2) . . . . ?
C7 Fe1 C3 C2 179(2) . . . . ?
C4 Fe1 C3 C2 -110(3) . . . . ?
C8 Fe1 C3 C2 160.8(19) . . . . ?
C8 C9 C10 C6 2(5) . . . . ?
Fe1 C9 C10 C6 -62(3) . . . . ?
C8 C9 C10 Fe1 64(2) . . . . ?
C7 C6 C10 C9 -1(4) . . . . ?
Fe1 C6 C10 C9 62(3) . . . . ?
C7 C6 C10 Fe1 -63.4(17) . . . . ?
C5 Fe1 C10 C9 -178(4) . . . . ?
C2 Fe1 C10 C9 108(2) . . . . ?
C3 Fe1 C10 C9 64(2) . . . . ?
C1 Fe1 C10 C9 150.8(17) . . . . ?
C6 Fe1 C10 C9 -125(3) . . . . ?
C7 Fe1 C10 C9 -81(2) . . . . ?
C4 Fe1 C10 C9 36(4) . . . . ?
C8 Fe1 C10 C9 -38.3(16) . . . . ?
C5 Fe1 C10 C6 -53(6) . . . . ?
C2 Fe1 C10 C6 -127(2) . . . . ?
C3 Fe1 C10 C6 -171.1(18) . . . . ?
C1 Fe1 C10 C6 -84(2) . . . . ?
C9 Fe1 C10 C6 125(3) . . . . ?
C7 Fe1 C10 C6 43.9(18) . . . . ?
C4 Fe1 C10 C6 161(3) . . . . ?
C8 Fe1 C10 C6 87(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         3.975
_refine_diff_density_min         -3.975
_refine_diff_density_rms         0.500
_database_code_depnum_ccdc_archive 'CCDC 924712'
