# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_r11714
_database_code_depnum_ccdc_archive 'CCDC 1401905'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 Cu Fe I P2'
_chemical_formula_sum            'C26 H44 Cu Fe I P2'
_chemical_formula_weight         664.84

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.6781(8)
_cell_length_b                   8.5263(4)
_cell_length_c                   19.8071(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2816.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9324
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      34.84

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    2.492
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_T_max  0.6976
_exptl_absorpt_process_details   'sadabs v2014/2'

_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            93876
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         40.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17433
_reflns_number_gt                14572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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-2014 (Sheldrick, 2014)'
_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)+(0.0171P)²] 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_abs_structure_details 
; 
 Flack x determined using 6104 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17433
_refine_ls_number_parameters     292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0483
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_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
I1 I 0.26957(2) 0.98132(2) 0.54783(2) 0.01634(3) Uani 1 1 d . . . . .
Cu1 Cu 0.35555(2) 0.74459(3) 0.52174(2) 0.01017(4) Uani 1 1 d . . . . .
Fe1 Fe 0.50254(2) 0.38493(3) 0.47840(2) 0.00942(4) Uani 1 1 d . . . . .
P1 P 0.36239(3) 0.65296(6) 0.41515(2) 0.01002(8) Uani 1 1 d . . . . .
P2 P 0.42333(3) 0.62246(6) 0.60527(2) 0.00984(8) Uani 1 1 d . . . . .
C1 C 0.52859(11) 0.5773(2) 0.42205(9) 0.0123(3) Uani 1 1 d . . . . .
H1 H 0.5418 0.6778 0.4396 0.015 Uiso 1 1 calc R U . . .
C2 C 0.44896(11) 0.5242(2) 0.40571(9) 0.0108(3) Uani 1 1 d . . . . .
C3 C 0.45749(12) 0.3656(2) 0.38194(9) 0.0132(3) Uani 1 1 d . . . . .
H3 H 0.4151 0.2991 0.3676 0.016 Uiso 1 1 calc R U . . .
C4 C 0.54060(12) 0.3249(2) 0.38355(9) 0.0156(3) Uani 1 1 d . . . . .
H4 H 0.5627 0.2268 0.3706 0.019 Uiso 1 1 calc R U . . .
C5 C 0.58444(12) 0.4555(2) 0.40775(10) 0.0148(3) Uani 1 1 d . . . . .
H5 H 0.6409 0.4609 0.4134 0.018 Uiso 1 1 calc R U . . .
C6 C 0.47113(11) 0.4422(2) 0.57632(9) 0.0104(3) Uani 1 1 d . . . . .
C7 C 0.42580(10) 0.3104(2) 0.55179(10) 0.0123(3) Uani 1 1 d . . . . .
H7 H 0.3691 0.3064 0.5477 0.015 Uiso 1 1 calc R U . . .
C8 C 0.47920(12) 0.1876(2) 0.53465(9) 0.0146(3) Uani 1 1 d . . . . .
H8 H 0.4646 0.0873 0.5178 0.018 Uiso 1 1 calc R U . . .
C9 C 0.55854(11) 0.2410(2) 0.54719(11) 0.0154(3) Uani 1 1 d . . . . .
H9 H 0.6063 0.1830 0.5397 0.019 Uiso 1 1 calc R U . . .
C10 C 0.55392(11) 0.3966(2) 0.57288(9) 0.0123(3) Uani 1 1 d . . . . .
H10 H 0.5983 0.4598 0.5857 0.015 Uiso 1 1 calc R U . . .
C11 C 0.38140(12) 0.8059(2) 0.34742(10) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.44675(16) 0.9143(3) 0.37387(14) 0.0316(6) Uani 1 1 d . . . . .
H12A H 0.4304 0.9576 0.4176 0.047 Uiso 1 1 calc R U . . .
H12B H 0.4553 1.0000 0.3417 0.047 Uiso 1 1 calc R U . . .
H12C H 0.4967 0.8550 0.3794 0.047 Uiso 1 1 calc R U . . .
C13 C 0.30662(15) 0.9070(3) 0.33756(13) 0.0274(5) Uani 1 1 d . . . . .
H13A H 0.2646 0.8446 0.3158 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3198 0.9973 0.3090 0.041 Uiso 1 1 calc R U . . .
H13C H 0.2875 0.9440 0.3816 0.041 Uiso 1 1 calc R U . . .
C14 C 0.40787(18) 0.7366(3) 0.28022(12) 0.0315(6) Uani 1 1 d . . . . .
H14A H 0.4565 0.6740 0.2869 0.047 Uiso 1 1 calc R U . . .
H14B H 0.4190 0.8215 0.2482 0.047 Uiso 1 1 calc R U . . .
H14C H 0.3652 0.6696 0.2622 0.047 Uiso 1 1 calc R U . . .
C15 C 0.26946(11) 0.5360(2) 0.39419(10) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.19487(12) 0.6356(3) 0.41078(12) 0.0224(4) Uani 1 1 d . . . . .
H16A H 0.1998 0.6781 0.4566 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1468 0.5699 0.4079 0.034 Uiso 1 1 calc R U . . .
H16C H 0.1906 0.7221 0.3784 0.034 Uiso 1 1 calc R U . . .
C17 C 0.26335(14) 0.4772(3) 0.32128(11) 0.0222(4) Uani 1 1 d . . . . .
H17A H 0.2575 0.5669 0.2907 0.033 Uiso 1 1 calc R U . . .
H17B H 0.2166 0.4083 0.3168 0.033 Uiso 1 1 calc R U . . .
H17C H 0.3120 0.4188 0.3096 0.033 Uiso 1 1 calc R U . . .
C18 C 0.26735(12) 0.3946(3) 0.44229(11) 0.0193(4) Uani 1 1 d . . . . .
H18A H 0.3143 0.3281 0.4342 0.029 Uiso 1 1 calc R U . . .
H18B H 0.2184 0.3338 0.4343 0.029 Uiso 1 1 calc R U . . .
H18C H 0.2680 0.4317 0.4891 0.029 Uiso 1 1 calc R U . . .
C19 C 0.35595(12) 0.5484(2) 0.67509(10) 0.0152(3) Uani 1 1 d . . . . .
C20 C 0.27821(13) 0.4890(3) 0.64230(12) 0.0207(4) Uani 1 1 d . . . . .
H20A H 0.2558 0.5713 0.6134 0.031 Uiso 1 1 calc R U . . .
H20B H 0.2394 0.4619 0.6776 0.031 Uiso 1 1 calc R U . . .
H20C H 0.2898 0.3959 0.6150 0.031 Uiso 1 1 calc R U . . .
C21 C 0.33235(14) 0.6849(3) 0.72170(10) 0.0212(4) Uani 1 1 d . . . . .
H21A H 0.3789 0.7165 0.7487 0.032 Uiso 1 1 calc R U . . .
H21B H 0.2890 0.6513 0.7518 0.032 Uiso 1 1 calc R U . . .
H21C H 0.3142 0.7739 0.6944 0.032 Uiso 1 1 calc R U . . .
C22 C 0.39371(14) 0.4170(3) 0.71712(11) 0.0222(4) Uani 1 1 d . . . . .
H22A H 0.4045 0.3264 0.6881 0.033 Uiso 1 1 calc R U . . .
H22B H 0.3567 0.3862 0.7532 0.033 Uiso 1 1 calc R U . . .
H22C H 0.4440 0.4543 0.7370 0.033 Uiso 1 1 calc R U . . .
C23 C 0.50653(12) 0.7511(2) 0.63893(9) 0.0139(3) Uani 1 1 d . . . . .
C24 C 0.47203(14) 0.9076(3) 0.66432(10) 0.0187(4) Uani 1 1 d . . . . .
H24A H 0.4295 0.9427 0.6337 0.028 Uiso 1 1 calc R U . . .
H24B H 0.5147 0.9866 0.6657 0.028 Uiso 1 1 calc R U . . .
H24C H 0.4499 0.8934 0.7097 0.028 Uiso 1 1 calc R U . . .
C25 C 0.55796(13) 0.6781(3) 0.69515(10) 0.0204(4) Uani 1 1 d . . . . .
H25A H 0.5258 0.6678 0.7363 0.031 Uiso 1 1 calc R U . . .
H25B H 0.6043 0.7457 0.7041 0.031 Uiso 1 1 calc R U . . .
H25C H 0.5766 0.5743 0.6808 0.031 Uiso 1 1 calc R U . . .
C26 C 0.55960(12) 0.7905(2) 0.57775(10) 0.0157(3) Uani 1 1 d . . . . .
H26A H 0.5851 0.6945 0.5611 0.024 Uiso 1 1 calc R U . . .
H26B H 0.6010 0.8658 0.5913 0.024 Uiso 1 1 calc R U . . .
H26C H 0.5265 0.8363 0.5419 0.024 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
I1 Cu1 2.5293(3) . ?
Cu1 P1 2.2540(5) . ?
Cu1 P2 2.2584(5) . ?
Fe1 C1 2.0311(18) . ?
Fe1 C7 2.0384(18) . ?
Fe1 C5 2.0461(19) . ?
Fe1 C4 2.0479(18) . ?
Fe1 C8 2.0554(18) . ?
Fe1 C9 2.0577(19) . ?
Fe1 C3 2.0595(18) . ?
Fe1 C10 2.0608(18) . ?
Fe1 C6 2.0677(18) . ?
Fe1 C2 2.0692(18) . ?
P1 C2 1.8233(19) . ?
P1 C15 1.8895(19) . ?
P1 C11 1.898(2) . ?
P2 C6 1.8236(19) . ?
P2 C23 1.8901(19) . ?
P2 C19 1.8903(19) . ?
C1 C5 1.424(3) . ?
C1 C2 1.440(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.439(3) . ?
C3 C4 1.429(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.416(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.522(3) . ?
C11 C12 1.522(3) . ?
C11 C13 1.529(3) . ?
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 1.532(3) . ?
C15 C18 1.537(3) . ?
C15 C16 1.542(3) . ?
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 C22 1.531(3) . ?
C19 C20 1.536(3) . ?
C19 C21 1.537(3) . ?
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 C25 1.537(3) . ?
C23 C26 1.538(3) . ?
C23 C24 1.538(3) . ?
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 . ?

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 P2 120.070(19) . . ?
P1 Cu1 I1 119.785(15) . . ?
P2 Cu1 I1 120.135(15) . . ?
C1 Fe1 C7 141.07(7) . . ?
C1 Fe1 C5 40.87(8) . . ?
C7 Fe1 C5 177.00(8) . . ?
C1 Fe1 C4 68.37(8) . . ?
C7 Fe1 C4 140.44(8) . . ?
C5 Fe1 C4 40.46(8) . . ?
C1 Fe1 C8 178.40(8) . . ?
C7 Fe1 C8 40.47(7) . . ?
C5 Fe1 C8 137.56(8) . . ?
C4 Fe1 C8 110.58(8) . . ?
C1 Fe1 C9 138.44(7) . . ?
C7 Fe1 C9 68.09(7) . . ?
C5 Fe1 C9 108.98(8) . . ?
C4 Fe1 C9 108.53(8) . . ?
C8 Fe1 C9 40.44(7) . . ?
C1 Fe1 C3 68.47(8) . . ?
C7 Fe1 C3 114.05(8) . . ?
C5 Fe1 C3 68.45(8) . . ?
C4 Fe1 C3 40.72(8) . . ?
C8 Fe1 C3 111.61(8) . . ?
C9 Fe1 C3 137.06(8) . . ?
C1 Fe1 C10 111.79(8) . . ?
C7 Fe1 C10 68.19(7) . . ?
C5 Fe1 C10 109.23(8) . . ?
C4 Fe1 C10 135.74(8) . . ?
C8 Fe1 C10 68.03(8) . . ?
C9 Fe1 C10 40.41(8) . . ?
C3 Fe1 C10 176.37(7) . . ?
C1 Fe1 C6 112.26(7) . . ?
C7 Fe1 C6 41.03(7) . . ?
C5 Fe1 C6 137.83(8) . . ?
C4 Fe1 C6 176.46(8) . . ?
C8 Fe1 C6 68.71(7) . . ?
C9 Fe1 C6 68.58(8) . . ?
C3 Fe1 C6 142.81(7) . . ?
C10 Fe1 C6 40.72(7) . . ?
C1 Fe1 C2 41.11(7) . . ?
C7 Fe1 C2 113.82(7) . . ?
C5 Fe1 C2 69.12(7) . . ?
C4 Fe1 C2 68.84(7) . . ?
C8 Fe1 C2 139.93(8) . . ?
C9 Fe1 C2 177.36(8) . . ?
C3 Fe1 C2 40.79(7) . . ?
C10 Fe1 C2 141.62(7) . . ?
C6 Fe1 C2 114.06(7) . . ?
C2 P1 C15 108.00(9) . . ?
C2 P1 C11 102.07(8) . . ?
C15 P1 C11 110.16(9) . . ?
C2 P1 Cu1 110.18(6) . . ?
C15 P1 Cu1 110.32(7) . . ?
C11 P1 Cu1 115.62(6) . . ?
C6 P2 C23 106.19(9) . . ?
C6 P2 C19 102.04(9) . . ?
C23 P2 C19 111.85(9) . . ?
C6 P2 Cu1 112.15(6) . . ?
C23 P2 Cu1 111.00(6) . . ?
C19 P2 Cu1 113.10(7) . . ?
C5 C1 C2 109.22(17) . . ?
C5 C1 Fe1 70.13(11) . . ?
C2 C1 Fe1 70.86(10) . . ?
C5 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
Fe1 C1 H1 125.2 . . ?
C3 C2 C1 106.14(16) . . ?
C3 C2 P1 132.67(14) . . ?
C1 C2 P1 121.18(14) . . ?
C3 C2 Fe1 69.24(10) . . ?
C1 C2 Fe1 68.02(10) . . ?
P1 C2 Fe1 128.03(10) . . ?
C4 C3 C2 108.46(16) . . ?
C4 C3 Fe1 69.20(11) . . ?
C2 C3 Fe1 69.96(10) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.6 . . ?
C5 C4 C3 108.52(17) . . ?
C5 C4 Fe1 69.70(11) . . ?
C3 C4 Fe1 70.07(10) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 107.65(17) . . ?
C4 C5 Fe1 69.84(11) . . ?
C1 C5 Fe1 69.00(11) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 126.6 . . ?
C10 C6 C7 106.10(16) . . ?
C10 C6 P2 131.57(14) . . ?
C7 C6 P2 122.32(13) . . ?
C10 C6 Fe1 69.38(10) . . ?
C7 C6 Fe1 68.39(10) . . ?
P2 C6 Fe1 127.22(9) . . ?
C8 C7 C6 109.16(15) . . ?
C8 C7 Fe1 70.41(10) . . ?
C6 C7 Fe1 70.58(10) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Fe1 C7 H7 125.2 . . ?
C7 C8 C9 107.84(16) . . ?
C7 C8 Fe1 69.12(10) . . ?
C9 C8 Fe1 69.87(10) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.13(16) . . ?
C8 C9 Fe1 69.70(10) . . ?
C10 C9 Fe1 69.91(10) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.77(16) . . ?
C9 C10 Fe1 69.68(11) . . ?
C6 C10 Fe1 69.90(10) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe1 C10 H10 126.4 . . ?
C14 C11 C12 109.2(2) . . ?
C14 C11 C13 110.11(19) . . ?
C12 C11 C13 106.61(19) . . ?
C14 C11 P1 113.57(15) . . ?
C12 C11 P1 107.07(14) . . ?
C13 C11 P1 109.97(14) . . ?
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 109.05(18) . . ?
C17 C15 C16 109.11(17) . . ?
C18 C15 C16 106.34(17) . . ?
C17 C15 P1 115.75(15) . . ?
C18 C15 P1 107.26(13) . . ?
C16 C15 P1 108.92(14) . . ?
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 . . ?
C22 C19 C20 109.60(18) . . ?
C22 C19 C21 109.43(17) . . ?
C20 C19 C21 106.71(17) . . ?
C22 C19 P2 113.43(14) . . ?
C20 C19 P2 107.62(14) . . ?
C21 C19 P2 109.82(14) . . ?
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 . . ?
C25 C23 C26 109.76(16) . . ?
C25 C23 C24 108.85(16) . . ?
C26 C23 C24 106.46(16) . . ?
C25 C23 P2 115.49(14) . . ?
C26 C23 P2 105.75(12) . . ?
C24 C23 P2 110.13(14) . . ?
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 . . ?

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
C5 C1 C2 C3 0.8(2) . . . . ?
Fe1 C1 C2 C3 -59.03(12) . . . . ?
C5 C1 C2 P1 -177.96(13) . . . . ?
Fe1 C1 C2 P1 122.17(13) . . . . ?
C5 C1 C2 Fe1 59.87(13) . . . . ?
C15 P1 C2 C3 5.2(2) . . . . ?
C11 P1 C2 C3 -110.90(19) . . . . ?
Cu1 P1 C2 C3 125.76(17) . . . . ?
C15 P1 C2 C1 -176.35(14) . . . . ?
C11 P1 C2 C1 67.55(16) . . . . ?
Cu1 P1 C2 C1 -55.79(15) . . . . ?
C15 P1 C2 Fe1 -91.06(13) . . . . ?
C11 P1 C2 Fe1 152.84(12) . . . . ?
Cu1 P1 C2 Fe1 29.50(13) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
P1 C2 C3 C4 178.20(15) . . . . ?
Fe1 C2 C3 C4 -58.66(13) . . . . ?
C1 C2 C3 Fe1 58.24(12) . . . . ?
P1 C2 C3 Fe1 -123.14(17) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
Fe1 C3 C4 C5 -59.29(13) . . . . ?
C2 C3 C4 Fe1 59.13(13) . . . . ?
C3 C4 C5 C1 0.7(2) . . . . ?
Fe1 C4 C5 C1 -58.84(13) . . . . ?
C3 C4 C5 Fe1 59.53(13) . . . . ?
C2 C1 C5 C4 -1.0(2) . . . . ?
Fe1 C1 C5 C4 59.36(13) . . . . ?
C2 C1 C5 Fe1 -60.32(13) . . . . ?
C23 P2 C6 C10 -3.77(19) . . . . ?
C19 P2 C6 C10 -121.04(18) . . . . ?
Cu1 P2 C6 C10 117.63(16) . . . . ?
C23 P2 C6 C7 175.30(15) . . . . ?
C19 P2 C6 C7 58.03(17) . . . . ?
Cu1 P2 C6 C7 -63.29(16) . . . . ?
C23 P2 C6 Fe1 -98.52(12) . . . . ?
C19 P2 C6 Fe1 144.21(12) . . . . ?
Cu1 P2 C6 Fe1 22.89(13) . . . . ?
C10 C6 C7 C8 0.6(2) . . . . ?
P2 C6 C7 C8 -178.64(13) . . . . ?
Fe1 C6 C7 C8 60.08(13) . . . . ?
C10 C6 C7 Fe1 -59.44(12) . . . . ?
P2 C6 C7 Fe1 121.29(13) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
Fe1 C7 C8 C9 59.35(14) . . . . ?
C6 C7 C8 Fe1 -60.18(13) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
Fe1 C8 C9 C10 59.57(13) . . . . ?
C7 C8 C9 Fe1 -58.88(14) . . . . ?
C8 C9 C10 C6 -0.3(2) . . . . ?
Fe1 C9 C10 C6 59.14(12) . . . . ?
C8 C9 C10 Fe1 -59.44(13) . . . . ?
C7 C6 C10 C9 -0.2(2) . . . . ?
P2 C6 C10 C9 178.98(15) . . . . ?
Fe1 C6 C10 C9 -59.00(13) . . . . ?
C7 C6 C10 Fe1 58.80(12) . . . . ?
P2 C6 C10 Fe1 -122.02(16) . . . . ?
C2 P1 C11 C14 44.73(18) . . . . ?
C15 P1 C11 C14 -69.80(19) . . . . ?
Cu1 P1 C11 C14 164.31(15) . . . . ?
C2 P1 C11 C12 -75.92(17) . . . . ?
C15 P1 C11 C12 169.56(16) . . . . ?
Cu1 P1 C11 C12 43.66(17) . . . . ?
C2 P1 C11 C13 168.62(15) . . . . ?
C15 P1 C11 C13 54.10(18) . . . . ?
Cu1 P1 C11 C13 -71.79(16) . . . . ?
C2 P1 C15 C17 -64.03(17) . . . . ?
C11 P1 C15 C17 46.67(18) . . . . ?
Cu1 P1 C15 C17 175.51(14) . . . . ?
C2 P1 C15 C18 57.93(16) . . . . ?
C11 P1 C15 C18 168.63(13) . . . . ?
Cu1 P1 C15 C18 -62.54(14) . . . . ?
C2 P1 C15 C16 172.64(14) . . . . ?
C11 P1 C15 C16 -76.67(16) . . . . ?
Cu1 P1 C15 C16 52.17(15) . . . . ?
C6 P2 C19 C22 37.89(17) . . . . ?
C23 P2 C19 C22 -75.24(18) . . . . ?
Cu1 P2 C19 C22 158.55(14) . . . . ?
C6 P2 C19 C20 -83.53(15) . . . . ?
C23 P2 C19 C20 163.35(14) . . . . ?
Cu1 P2 C19 C20 37.13(16) . . . . ?
C6 P2 C19 C21 160.67(14) . . . . ?
C23 P2 C19 C21 47.55(17) . . . . ?
Cu1 P2 C19 C21 -78.66(15) . . . . ?
C6 P2 C23 C25 -56.60(16) . . . . ?
C19 P2 C23 C25 53.91(17) . . . . ?
Cu1 P2 C23 C25 -178.74(13) . . . . ?
C6 P2 C23 C26 64.98(14) . . . . ?
C19 P2 C23 C26 175.49(13) . . . . ?
Cu1 P2 C23 C26 -57.16(13) . . . . ?
C6 P2 C23 C24 179.62(13) . . . . ?
C19 P2 C23 C24 -69.87(15) . . . . ?
Cu1 P2 C23 C24 57.48(14) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
# C7 H7 I1  0.95 3.23 3.8299(17) 122.8 1_545 
C10 H10 I1 0.95 3.00 3.7770(19) 140.5 3_565
# C13 H13C I1  0.98 3.32 4.258(3) 160.3 . 
# C24 H24A I1  0.98 3.18 4.138(2) 165.8 . 


_refine_diff_density_max         0.688
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_r5514t5
_database_code_depnum_ccdc_archive 'CCDC 1401906'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H88 Cu6 Fe2 I6 P4, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H94 Cu6 Fe2 I6 N2 P4'
_chemical_formula_weight         2173.55

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'
N N 0.0061 0.0033 '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                   11.0201(6)
_cell_length_b                   11.8953(7)
_cell_length_c                   14.7688(9)
_cell_angle_alpha                107.370(3)
_cell_angle_beta                 93.230(3)
_cell_angle_gamma                105.503(3)
_cell_volume                     1760.87(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      39.95

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.234
_exptl_absorpt_coefficient_mu    4.931
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.374821
_exptl_absorpt_correction_T_max  0.569847
_exptl_absorpt_process_details   'twinabs 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            55260
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         40.288
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             55260
_reflns_number_gt                45561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²] 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         55260
_refine_ls_number_parameters     357
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
I1 I -0.01248(2) -0.00029(2) 0.24573(2) 0.01612(4) Uani 1 1 d . . . . .
I2 I 0.17144(2) 0.30217(2) 0.47920(2) 0.01515(3) Uani 1 1 d . . . . .
I3 I 0.18068(2) -0.05060(2) 0.47593(2) 0.01504(3) Uani 1 1 d . . . . .
Cu1 Cu 0.22243(3) 0.10273(3) 0.36042(3) 0.01693(6) Uani 1 1 d . . . . .
Cu2 Cu 0.06218(3) 0.23651(3) 0.30316(2) 0.01600(6) Uani 1 1 d . . . . .
Cu3 Cu 0.01900(3) 0.06770(4) 0.44173(3) 0.01832(7) Uani 1 1 d . . . . .
Fe1 Fe 0.37098(4) 0.32833(4) 0.16555(3) 0.01547(7) Uani 1 1 d . . . . .
P1 P 0.40592(6) 0.12375(7) 0.29986(5) 0.01295(11) Uani 1 1 d . . . . .
P2 P 0.06441(7) 0.35894(6) 0.21525(5) 0.01274(11) Uani 1 1 d . . . . .
C1 C 0.4104(3) 0.1830(3) 0.19960(19) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.3035(3) 0.1398(3) 0.12412(19) 0.0168(5) Uani 1 1 d . . . . .
H2 H 0.2195 0.0936 0.1266 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3444(3) 0.1775(3) 0.0456(2) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.2933 0.1597 -0.0138 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4755(3) 0.2467(4) 0.0714(2) 0.0247(6) Uani 1 1 d . . . . .
H4 H 0.5270 0.2839 0.0324 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5160(3) 0.2505(3) 0.1656(2) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.5994 0.2910 0.2004 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2296(3) 0.4122(2) 0.20042(19) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.2881(3) 0.4446(3) 0.1237(2) 0.0194(5) Uani 1 1 d . . . . .
H7 H 0.2459 0.4296 0.0615 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4203(3) 0.5030(3) 0.1569(3) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.4814 0.5342 0.1207 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4457(3) 0.5071(3) 0.2536(3) 0.0245(6) Uani 1 1 d . . . . .
H9 H 0.5264 0.5417 0.2932 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3290(3) 0.4501(3) 0.2804(2) 0.0174(5) Uani 1 1 d . . . . .
H10 H 0.3185 0.4389 0.3409 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5459(3) 0.2275(3) 0.39427(19) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.5412(3) 0.3605(3) 0.4145(2) 0.0208(5) Uani 1 1 d . . . . .
H12A H 0.5635 0.3875 0.3595 0.031 Uiso 1 1 calc R U . . .
H12B H 0.6020 0.4149 0.4718 0.031 Uiso 1 1 calc R U . . .
H12C H 0.4552 0.3640 0.4253 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6771(3) 0.2191(3) 0.3691(2) 0.0203(5) Uani 1 1 d . . . . .
H13A H 0.6820 0.1358 0.3614 0.030 Uiso 1 1 calc R U . . .
H13B H 0.7435 0.2793 0.4208 0.030 Uiso 1 1 calc R U . . .
H13C H 0.6896 0.2370 0.3091 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5253(3) 0.1955(3) 0.4873(2) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.4436 0.2050 0.5056 0.028 Uiso 1 1 calc R U . . .
H14B H 0.5943 0.2512 0.5389 0.028 Uiso 1 1 calc R U . . .
H14C H 0.5250 0.1100 0.4766 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4319(3) -0.0312(3) 0.2404(2) 0.0173(5) Uani 1 1 d . . . . .
C16 C 0.5342(3) -0.0280(3) 0.1742(2) 0.0261(6) Uani 1 1 d . . . . .
H16A H 0.5132 0.0071 0.1253 0.039 Uiso 1 1 calc R U . . .
H16B H 0.5376 -0.1120 0.1429 0.039 Uiso 1 1 calc R U . . .
H16C H 0.6172 0.0231 0.2120 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4623(3) -0.0878(3) 0.3161(2) 0.0208(5) Uani 1 1 d . . . . .
H17A H 0.5473 -0.0406 0.3522 0.031 Uiso 1 1 calc R U . . .
H17B H 0.4600 -0.1736 0.2844 0.031 Uiso 1 1 calc R U . . .
H17C H 0.3990 -0.0855 0.3601 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3042(3) -0.1161(3) 0.1794(2) 0.0223(6) Uani 1 1 d . . . . .
H18A H 0.2371 -0.1192 0.2203 0.034 Uiso 1 1 calc R U . . .
H18B H 0.3110 -0.1994 0.1504 0.034 Uiso 1 1 calc R U . . .
H18C H 0.2830 -0.0839 0.1288 0.034 Uiso 1 1 calc R U . . .
C19 C -0.0361(3) 0.2772(3) 0.09368(19) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.0231(3) 0.1796(3) 0.0380(2) 0.0180(5) Uani 1 1 d . . . . .
H20A H 0.1084 0.2203 0.0274 0.027 Uiso 1 1 calc R U . . .
H20B H -0.0305 0.1313 -0.0240 0.027 Uiso 1 1 calc R U . . .
H20C H 0.0292 0.1247 0.0749 0.027 Uiso 1 1 calc R U . . .
C21 C -0.1684(3) 0.2085(3) 0.1092(2) 0.0196(5) Uani 1 1 d . . . . .
H21A H -0.1594 0.1565 0.1481 0.029 Uiso 1 1 calc R U . . .
H21B H -0.2195 0.1567 0.0469 0.029 Uiso 1 1 calc R U . . .
H21C H -0.2106 0.2685 0.1424 0.029 Uiso 1 1 calc R U . . .
C22 C -0.0488(3) 0.3593(3) 0.0339(2) 0.0208(5) Uani 1 1 d . . . . .
H22A H -0.0979 0.4140 0.0643 0.031 Uiso 1 1 calc R U . . .
H22B H -0.0926 0.3077 -0.0307 0.031 Uiso 1 1 calc R U . . .
H22C H 0.0361 0.4090 0.0297 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0316(3) 0.5096(3) 0.2753(2) 0.0174(5) Uani 1 1 d . . . . .
C24 C 0.0946(3) 0.5555(3) 0.3807(2) 0.0225(6) Uani 1 1 d . . . . .
H24A H 0.0590 0.4936 0.4111 0.034 Uiso 1 1 calc R U . . .
H24B H 0.0784 0.6332 0.4148 0.034 Uiso 1 1 calc R U . . .
H24C H 0.1866 0.5689 0.3833 0.034 Uiso 1 1 calc R U . . .
C25 C -0.1123(3) 0.4882(3) 0.2744(2) 0.0234(6) Uani 1 1 d . . . . .
H25A H -0.1541 0.4638 0.2082 0.035 Uiso 1 1 calc R U . . .
H25B H -0.1278 0.5644 0.3127 0.035 Uiso 1 1 calc R U . . .
H25C H -0.1467 0.4226 0.3016 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0865(4) 0.6102(3) 0.2308(3) 0.0262(6) Uani 1 1 d . . . . .
H26A H 0.1785 0.6241 0.2327 0.039 Uiso 1 1 calc R U . . .
H26B H 0.0702 0.6869 0.2672 0.039 Uiso 1 1 calc R U . . .
H26C H 0.0459 0.5837 0.1641 0.039 Uiso 1 1 calc R U . . .
C1S C 0.7407(3) 0.6858(4) 0.1903(3) 0.0301(7) Uani 1 1 d D U . A 1
N1S N 0.7497(4) 0.6241(5) 0.1172(3) 0.0489(10) Uani 1 1 d D U . A 1
C2S C 0.7296(5) 0.7647(4) 0.2842(3) 0.0391(10) Uani 1 1 d D U . A 1
H2SA H 0.7290 0.8455 0.2804 0.059 Uiso 1 1 calc R U . A 1
H2SB H 0.8022 0.7753 0.3308 0.059 Uiso 1 1 calc R U . A 1
H2SC H 0.6503 0.7265 0.3046 0.059 Uiso 1 1 calc R U . A 1


_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 2.5665(4) . ?
I1 Cu3 2.7372(4) . ?
I1 Cu1 2.7647(4) . ?
I2 Cu2 2.5984(4) . ?
I2 Cu1 2.7130(4) . ?
I2 Cu3 2.7160(4) . ?
I3 Cu3 2.5637(4) 2_556 ?
I3 Cu3 2.6596(4) . ?
I3 Cu1 2.8190(4) . ?
Cu1 P1 2.2402(7) . ?
Cu1 Cu3 2.5969(5) . ?
Cu1 Cu2 2.9161(6) . ?
Cu2 P2 2.2182(8) . ?
Cu3 I3 2.5637(4) 2_556 ?
Cu3 Cu3 2.6661(8) 2_556 ?
Fe1 C10 2.042(3) . ?
Fe1 C4 2.044(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C8 2.048(3) . ?
Fe1 C2 2.049(3) . ?
Fe1 C5 2.051(3) . ?
Fe1 C3 2.051(3) . ?
Fe1 C7 2.061(3) . ?
Fe1 C6 2.074(3) . ?
Fe1 C1 2.080(3) . ?
P1 C1 1.818(3) . ?
P1 C11 1.887(3) . ?
P1 C15 1.896(3) . ?
P2 C6 1.809(3) . ?
P2 C19 1.885(3) . ?
P2 C23 1.888(3) . ?
C1 C5 1.435(4) . ?
C1 C2 1.442(4) . ?
C2 C3 1.418(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.434(4) . ?
C6 C10 1.440(4) . ?
C7 C8 1.421(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C13 1.534(4) . ?
C11 C12 1.536(4) . ?
C11 C14 1.545(4) . ?
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 1.530(5) . ?
C15 C16 1.534(4) . ?
C15 C18 1.539(4) . ?
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 C22 1.526(4) . ?
C19 C20 1.531(4) . ?
C19 C21 1.535(4) . ?
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 C25 1.535(5) . ?
C23 C26 1.535(4) . ?
C23 C24 1.540(4) . ?
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 . ?
C1S N1S 1.137(6) . ?
C1S C2S 1.457(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
Cu2 I1 Cu3 75.241(12) . . ?
Cu2 I1 Cu1 66.202(13) . . ?
Cu3 I1 Cu1 56.326(11) . . ?
Cu2 I2 Cu1 66.562(13) . . ?
Cu2 I2 Cu3 75.105(13) . . ?
Cu1 I2 Cu3 57.155(12) . . ?
Cu3 I3 Cu3 61.350(15) 2_556 . ?
Cu3 I3 Cu1 117.783(13) 2_556 . ?
Cu3 I3 Cu1 56.499(11) . . ?
P1 Cu1 Cu3 174.12(3) . . ?
P1 Cu1 I2 120.48(2) . . ?
Cu3 Cu1 I2 61.481(13) . . ?
P1 Cu1 I1 122.51(2) . . ?
Cu3 Cu1 I1 61.303(13) . . ?
I2 Cu1 I1 97.066(14) . . ?
P1 Cu1 I3 115.59(2) . . ?
Cu3 Cu1 I3 58.651(12) . . ?
I2 Cu1 I3 99.118(13) . . ?
I1 Cu1 I3 97.146(12) . . ?
P1 Cu1 Cu2 114.06(2) . . ?
Cu3 Cu1 Cu2 71.731(15) . . ?
I2 Cu1 Cu2 54.836(12) . . ?
I1 Cu1 Cu2 53.635(11) . . ?
I3 Cu1 Cu2 130.341(14) . . ?
P2 Cu2 I1 127.48(2) . . ?
P2 Cu2 I2 126.46(2) . . ?
I1 Cu2 I2 105.262(15) . . ?
P2 Cu2 Cu1 139.32(2) . . ?
I1 Cu2 Cu1 60.164(12) . . ?
I2 Cu2 Cu1 58.602(11) . . ?
I3 Cu3 Cu1 175.58(2) 2_556 . ?
I3 Cu3 I3 118.650(15) 2_556 . ?
Cu1 Cu3 I3 64.850(13) . . ?
I3 Cu3 Cu3 61.098(14) 2_556 2_556 ?
Cu1 Cu3 Cu3 122.33(2) . 2_556 ?
I3 Cu3 Cu3 57.552(15) . 2_556 ?
I3 Cu3 I2 114.472(15) 2_556 . ?
Cu1 Cu3 I2 61.365(12) . . ?
I3 Cu3 I2 103.126(14) . . ?
Cu3 Cu3 I2 128.67(2) 2_556 . ?
I3 Cu3 I1 118.085(16) 2_556 . ?
Cu1 Cu3 I1 62.371(12) . . ?
I3 Cu3 I1 101.743(14) . . ?
Cu3 Cu3 I1 130.98(2) 2_556 . ?
I2 Cu3 I1 97.653(13) . . ?
C10 Fe1 C4 159.87(13) . . ?
C10 Fe1 C9 40.74(12) . . ?
C4 Fe1 C9 120.55(14) . . ?
C10 Fe1 C8 68.45(13) . . ?
C4 Fe1 C8 101.53(14) . . ?
C9 Fe1 C8 40.70(14) . . ?
C10 Fe1 C2 126.29(11) . . ?
C4 Fe1 C2 68.39(13) . . ?
C9 Fe1 C2 159.31(13) . . ?
C8 Fe1 C2 159.98(13) . . ?
C10 Fe1 C5 126.60(12) . . ?
C4 Fe1 C5 40.63(13) . . ?
C9 Fe1 C5 105.41(14) . . ?
C8 Fe1 C5 115.90(13) . . ?
C2 Fe1 C5 68.37(12) . . ?
C10 Fe1 C3 159.43(12) . . ?
C4 Fe1 C3 40.67(14) . . ?
C9 Fe1 C3 157.44(14) . . ?
C8 Fe1 C3 120.89(14) . . ?
C2 Fe1 C3 40.48(12) . . ?
C5 Fe1 C3 68.27(13) . . ?
C10 Fe1 C7 68.55(12) . . ?
C4 Fe1 C7 115.81(13) . . ?
C9 Fe1 C7 68.42(13) . . ?
C8 Fe1 C7 40.46(13) . . ?
C2 Fe1 C7 126.91(12) . . ?
C5 Fe1 C7 150.34(11) . . ?
C3 Fe1 C7 105.80(13) . . ?
C10 Fe1 C6 40.93(11) . . ?
C4 Fe1 C6 153.19(12) . . ?
C9 Fe1 C6 68.59(12) . . ?
C8 Fe1 C6 68.27(12) . . ?
C2 Fe1 C6 112.62(11) . . ?
C5 Fe1 C6 166.18(11) . . ?
C3 Fe1 C6 122.07(12) . . ?
C7 Fe1 C6 40.59(11) . . ?
C10 Fe1 C1 112.17(11) . . ?
C4 Fe1 C1 68.57(12) . . ?
C9 Fe1 C1 121.68(13) . . ?
C8 Fe1 C1 153.19(12) . . ?
C2 Fe1 C1 40.90(11) . . ?
C5 Fe1 C1 40.65(11) . . ?
C3 Fe1 C1 68.49(12) . . ?
C7 Fe1 C1 166.32(11) . . ?
C6 Fe1 C1 130.99(10) . . ?
C1 P1 C11 107.80(13) . . ?
C1 P1 C15 100.35(13) . . ?
C11 P1 C15 110.40(13) . . ?
C1 P1 Cu1 114.44(9) . . ?
C11 P1 Cu1 111.59(9) . . ?
C15 P1 Cu1 111.67(9) . . ?
C6 P2 C19 109.37(12) . . ?
C6 P2 C23 101.39(13) . . ?
C19 P2 C23 110.76(13) . . ?
C6 P2 Cu2 104.62(10) . . ?
C19 P2 Cu2 113.24(9) . . ?
C23 P2 Cu2 116.38(9) . . ?
C5 C1 C2 106.3(2) . . ?
C5 C1 P1 130.5(2) . . ?
C2 C1 P1 121.5(2) . . ?
C5 C1 Fe1 68.59(18) . . ?
C2 C1 Fe1 68.40(17) . . ?
P1 C1 Fe1 138.61(15) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 Fe1 69.84(19) . . ?
C1 C2 Fe1 70.71(17) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 125.4 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 Fe1 69.68(17) . . ?
C4 C3 Fe1 69.42(19) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 Fe1 69.93(18) . . ?
C3 C4 Fe1 69.91(17) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 108.8(3) . . ?
C4 C5 Fe1 69.44(19) . . ?
C1 C5 Fe1 70.76(17) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 107.0(2) . . ?
C7 C6 P2 131.9(2) . . ?
C10 C6 P2 120.3(2) . . ?
C7 C6 Fe1 69.22(17) . . ?
C10 C6 Fe1 68.33(17) . . ?
P2 C6 Fe1 134.77(15) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 Fe1 69.25(19) . . ?
C6 C7 Fe1 70.19(17) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.5(3) . . ?
C7 C8 Fe1 70.28(18) . . ?
C9 C8 Fe1 69.56(19) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 Fe1 69.51(17) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.4(3) . . ?
C9 C10 Fe1 69.75(19) . . ?
C6 C10 Fe1 70.73(16) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.3 . . ?
C13 C11 C12 109.8(2) . . ?
C13 C11 C14 109.2(2) . . ?
C12 C11 C14 107.0(2) . . ?
C13 C11 P1 115.6(2) . . ?
C12 C11 P1 107.4(2) . . ?
C14 C11 P1 107.55(18) . . ?
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 C16 110.0(3) . . ?
C17 C15 C18 107.3(3) . . ?
C16 C15 C18 108.0(2) . . ?
C17 C15 P1 110.37(19) . . ?
C16 C15 P1 114.5(2) . . ?
C18 C15 P1 106.3(2) . . ?
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 . . ?
C22 C19 C20 108.8(2) . . ?
C22 C19 C21 109.9(2) . . ?
C20 C19 C21 107.3(2) . . ?
C22 C19 P2 115.5(2) . . ?
C20 C19 P2 107.41(19) . . ?
C21 C19 P2 107.55(18) . . ?
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 . . ?
C25 C23 C26 110.1(3) . . ?
C25 C23 C24 107.8(2) . . ?
C26 C23 C24 108.2(3) . . ?
C25 C23 P2 110.0(2) . . ?
C26 C23 P2 113.6(2) . . ?
C24 C23 P2 106.9(2) . . ?
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 . . ?
N1S C1S C2S 179.7(6) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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 P1 C1 C5 29.0(3) . . . . ?
C15 P1 C1 C5 -86.5(3) . . . . ?
Cu1 P1 C1 C5 153.8(3) . . . . ?
C11 P1 C1 C2 -167.5(2) . . . . ?
C15 P1 C1 C2 77.0(3) . . . . ?
Cu1 P1 C1 C2 -42.7(3) . . . . ?
C11 P1 C1 Fe1 -75.1(2) . . . . ?
C15 P1 C1 Fe1 169.4(2) . . . . ?
Cu1 P1 C1 Fe1 49.7(2) . . . . ?
C5 C1 C2 C3 1.4(3) . . . . ?
P1 C1 C2 C3 -165.5(2) . . . . ?
Fe1 C1 C2 C3 59.7(2) . . . . ?
C5 C1 C2 Fe1 -58.3(2) . . . . ?
P1 C1 C2 Fe1 134.7(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
Fe1 C2 C3 C4 59.0(2) . . . . ?
C1 C2 C3 Fe1 -60.3(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
Fe1 C3 C4 C5 59.8(3) . . . . ?
C2 C3 C4 Fe1 -59.1(2) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
Fe1 C4 C5 C1 60.0(2) . . . . ?
C3 C4 C5 Fe1 -59.8(2) . . . . ?
C2 C1 C5 C4 -1.0(4) . . . . ?
P1 C1 C5 C4 164.3(3) . . . . ?
Fe1 C1 C5 C4 -59.2(2) . . . . ?
C2 C1 C5 Fe1 58.2(2) . . . . ?
P1 C1 C5 Fe1 -136.5(3) . . . . ?
C19 P2 C6 C7 26.6(3) . . . . ?
C23 P2 C6 C7 -90.4(3) . . . . ?
Cu2 P2 C6 C7 148.2(3) . . . . ?
C19 P2 C6 C10 -164.7(2) . . . . ?
C23 P2 C6 C10 78.3(3) . . . . ?
Cu2 P2 C6 C10 -43.1(2) . . . . ?
C19 P2 C6 Fe1 -76.0(2) . . . . ?
C23 P2 C6 Fe1 167.0(2) . . . . ?
Cu2 P2 C6 Fe1 45.6(2) . . . . ?
C10 C6 C7 C8 -1.0(4) . . . . ?
P2 C6 C7 C8 168.8(3) . . . . ?
Fe1 C6 C7 C8 -59.0(2) . . . . ?
C10 C6 C7 Fe1 58.0(2) . . . . ?
P2 C6 C7 Fe1 -132.2(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
Fe1 C7 C8 C9 -59.2(3) . . . . ?
C6 C7 C8 Fe1 59.6(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
Fe1 C8 C9 C10 -59.3(2) . . . . ?
C7 C8 C9 Fe1 59.7(3) . . . . ?
C8 C9 C10 C6 -1.0(4) . . . . ?
Fe1 C9 C10 C6 -60.5(2) . . . . ?
C8 C9 C10 Fe1 59.4(3) . . . . ?
C7 C6 C10 C9 1.2(3) . . . . ?
P2 C6 C10 C9 -170.0(2) . . . . ?
Fe1 C6 C10 C9 59.8(2) . . . . ?
C7 C6 C10 Fe1 -58.6(2) . . . . ?
P2 C6 C10 Fe1 130.2(2) . . . . ?
C1 P1 C11 C13 -70.4(2) . . . . ?
C15 P1 C11 C13 38.3(3) . . . . ?
Cu1 P1 C11 C13 163.15(19) . . . . ?
C1 P1 C11 C12 52.5(2) . . . . ?
C15 P1 C11 C12 161.21(19) . . . . ?
Cu1 P1 C11 C12 -73.98(19) . . . . ?
C1 P1 C11 C14 167.4(2) . . . . ?
C15 P1 C11 C14 -83.9(2) . . . . ?
Cu1 P1 C11 C14 40.9(2) . . . . ?
C1 P1 C15 C17 167.1(2) . . . . ?
C11 P1 C15 C17 53.6(2) . . . . ?
Cu1 P1 C15 C17 -71.2(2) . . . . ?
C1 P1 C15 C16 42.3(3) . . . . ?
C11 P1 C15 C16 -71.2(3) . . . . ?
Cu1 P1 C15 C16 164.0(2) . . . . ?
C1 P1 C15 C18 -76.9(2) . . . . ?
C11 P1 C15 C18 169.58(19) . . . . ?
Cu1 P1 C15 C18 44.8(2) . . . . ?
C6 P2 C19 C22 -69.6(2) . . . . ?
C23 P2 C19 C22 41.4(2) . . . . ?
Cu2 P2 C19 C22 174.20(18) . . . . ?
C6 P2 C19 C20 52.1(2) . . . . ?
C23 P2 C19 C20 163.00(19) . . . . ?
Cu2 P2 C19 C20 -64.17(19) . . . . ?
C6 P2 C19 C21 167.2(2) . . . . ?
C23 P2 C19 C21 -81.8(2) . . . . ?
Cu2 P2 C19 C21 51.0(2) . . . . ?
C6 P2 C23 C25 167.3(2) . . . . ?
C19 P2 C23 C25 51.3(2) . . . . ?
Cu2 P2 C23 C25 -79.9(2) . . . . ?
C6 P2 C23 C26 43.3(3) . . . . ?
C19 P2 C23 C26 -72.7(3) . . . . ?
Cu2 P2 C23 C26 156.1(2) . . . . ?
C6 P2 C23 C24 -75.9(2) . . . . ?
C19 P2 C23 C24 168.1(2) . . . . ?
Cu2 P2 C23 C24 36.9(2) . . . . ?

_refine_diff_density_max         2.906
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.197

_shelxl_version_number           2013-4

