# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1873791'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cu Fe2 N4, F6 P, 3(C4 H8 O)'
_chemical_formula_sum            'C36 H40 Cu F6 Fe2 N4 O3 P'
_chemical_formula_weight         896.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   11.3250(2)
_cell_length_b                   13.8008(3)
_cell_length_c                   12.4291(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.4850(19)
_cell_angle_gamma                90
_cell_volume                     1940.77(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2137
_cell_measurement_theta_min      4.7770
_cell_measurement_theta_max      72.6250

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    7.544
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            6372
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.907
_diffrn_reflns_theta_max         73.686
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3711
_reflns_number_gt                2708
_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. 
  
 _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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+2.4234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3711
_refine_ls_number_parameters     281
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.030
_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 0.500000 0.02568(7) 0.750000 0.0351(2) Uani 1 2 d S T P . .
Fe1 Fe 0.70739(6) 0.32266(5) 0.46823(5) 0.03199(18) Uani 1 1 d . . . . .
C1 C 0.7461(4) 0.1974(3) 0.5437(3) 0.0324(9) Uani 1 1 d . . . . .
C2 C 0.7461(4) 0.1848(3) 0.4280(3) 0.0336(9) Uani 1 1 d . . . . .
C3 C 0.8344(4) 0.2497(3) 0.3893(4) 0.0395(10) Uani 1 1 d . . . . .
H3A H 0.854213 0.257569 0.316366 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8861(4) 0.2995(3) 0.4783(4) 0.0411(11) Uani 1 1 d . . . . .
H4A H 0.946850 0.346776 0.474799 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8341(4) 0.2685(3) 0.5732(4) 0.0414(11) Uani 1 1 d . . . . .
H5A H 0.853682 0.290677 0.644134 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5518(4) 0.3771(4) 0.5193(5) 0.0529(13) Uani 1 1 d . . . . .
H6A H 0.503534 0.348547 0.571376 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6447(5) 0.4436(4) 0.5409(5) 0.0548(13) Uani 1 1 d . . . . .
H7A H 0.669789 0.467719 0.609707 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6935(5) 0.4679(4) 0.4417(5) 0.0541(14) Uani 1 1 d . . . . .
H8A H 0.760461 0.513740 0.431369 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6304(5) 0.4176(4) 0.3606(5) 0.0554(14) Uani 1 1 d . . . . .
H9A H 0.644297 0.421412 0.285848 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5429(4) 0.3602(4) 0.4066(5) 0.0532(13) Uani 1 1 d . . . . .
H10A H 0.488556 0.318385 0.369351 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6673(4) 0.1482(3) 0.6110(4) 0.0372(10) Uani 1 1 d . . . . .
N12 N 0.6016(4) 0.1061(3) 0.6614(3) 0.0417(9) Uani 1 1 d . . . . .
C13 C 0.6707(4) 0.1185(3) 0.3701(3) 0.0355(9) Uani 1 1 d . . . . .
N14 N 0.6099(4) 0.0632(3) 0.3309(3) 0.0425(9) Uani 1 1 d . . . . .
P20 P 1.000000 0.48678(12) 0.750000 0.0361(4) Uani 1 2 d S T P . .
F21 F 1.000000 0.3719(3) 0.750000 0.0773(16) Uani 1 2 d S T P . .
F22 F 1.1397(3) 0.4863(3) 0.7606(3) 0.0791(11) Uani 1 1 d . . . . .
F23 F 1.0021(3) 0.4870(3) 0.6228(2) 0.0706(10) Uani 1 1 d . . . . .
F24 F 1.000000 0.6011(4) 0.750000 0.0813(16) Uani 1 2 d S T P . .
O30 O 0.2949(10) 0.2253(8) 0.3753(6) 0.058(2) Uani 0.66(3) 1 d D U P A 1
C31 C 0.2200(13) 0.2886(9) 0.4288(9) 0.059(3) Uani 0.66(3) 1 d D U P A 1
H31A H 0.138546 0.284006 0.396917 0.071 Uiso 0.66(3) 1 calc R U P A 1
H31B H 0.247576 0.356263 0.421122 0.071 Uiso 0.66(3) 1 calc R U P A 1
C32 C 0.2214(13) 0.2614(8) 0.5441(8) 0.060(3) Uani 0.66(3) 1 d D U P A 1
H32A H 0.142022 0.268558 0.573525 0.072 Uiso 0.66(3) 1 calc R U P A 1
H32B H 0.278423 0.301630 0.587137 0.072 Uiso 0.66(3) 1 calc R U P A 1
C33 C 0.2597(17) 0.1557(10) 0.5436(11) 0.085(5) Uani 0.66(3) 1 d D U P A 1
H33A H 0.306258 0.138701 0.610190 0.102 Uiso 0.66(3) 1 calc R U P A 1
H33B H 0.190833 0.111716 0.535410 0.102 Uiso 0.66(3) 1 calc R U P A 1
C34 C 0.3342(14) 0.1518(9) 0.4469(10) 0.071(4) Uani 0.66(3) 1 d D U P A 1
H34A H 0.418395 0.162012 0.468733 0.085 Uiso 0.66(3) 1 calc R U P A 1
H34B H 0.326325 0.087624 0.411644 0.085 Uiso 0.66(3) 1 calc R U P A 1
O30' O 0.263(2) 0.2077(16) 0.3671(13) 0.070(6) Uiso 0.34(3) 1 d D U P A 2
C31' C 0.194(3) 0.2733(18) 0.4230(16) 0.059(7) Uiso 0.34(3) 1 d D U P A 2
H31C H 0.114617 0.279835 0.386469 0.070 Uiso 0.34(3) 1 calc R U P A 2
H31D H 0.231775 0.337837 0.425575 0.070 Uiso 0.34(3) 1 calc R U P A 2
C32' C 0.1822(19) 0.2347(18) 0.5349(14) 0.059(6) Uiso 0.34(3) 1 d D U P A 2
H32C H 0.112683 0.191566 0.539392 0.071 Uiso 0.34(3) 1 calc R U P A 2
H32D H 0.176376 0.287714 0.588036 0.071 Uiso 0.34(3) 1 calc R U P A 2
C33' C 0.297(2) 0.179(2) 0.5515(16) 0.081(8) Uiso 0.34(3) 1 d D U P A 2
H33C H 0.291839 0.127905 0.607351 0.097 Uiso 0.34(3) 1 calc R U P A 2
H33D H 0.364910 0.222006 0.570184 0.097 Uiso 0.34(3) 1 calc R U P A 2
C34' C 0.306(3) 0.1354(18) 0.4392(19) 0.075(8) Uiso 0.34(3) 1 d D U P A 2
H34C H 0.388825 0.118903 0.424825 0.090 Uiso 0.34(3) 1 calc R U P A 2
H34D H 0.257299 0.075886 0.431859 0.090 Uiso 0.34(3) 1 calc R U P A 2
O40 O 0.966(3) 0.0501(18) 0.651(2) 0.118(10) Uiso 0.266(14) 1 d D U P B -1
C41 C 0.968(3) 0.0968(18) 0.754(3) 0.089(10) Uiso 0.266(14) 1 d D U P B -1
H41A H 0.891800 0.128928 0.765231 0.107 Uiso 0.266(14) 1 calc R U P B -1
H41B H 1.031704 0.146332 0.758770 0.107 Uiso 0.266(14) 1 calc R U P B -1
C42 C 0.991(8) 0.019(3) 0.836(2) 0.167(18) Uiso 0.266(14) 1 d D U P B -1
H42A H 1.050667 0.041090 0.892016 0.201 Uiso 0.266(14) 1 calc R U P B -1
H42B H 0.917518 0.002226 0.872060 0.201 Uiso 0.266(14) 1 calc R U P B -1
C43 C 1.036(3) -0.066(2) 0.776(2) 0.085(8) Uiso 0.266(14) 1 d D U P B -1
H43A H 1.123738 -0.069455 0.783785 0.101 Uiso 0.266(14) 1 calc R U P B -1
H43B H 1.002738 -0.126876 0.802781 0.101 Uiso 0.266(14) 1 calc R U P B -1
C44 C 0.998(4) -0.050(2) 0.6615(17) 0.093(10) Uiso 0.266(14) 1 d D U P B -1
H44A H 1.063450 -0.065265 0.613852 0.111 Uiso 0.266(14) 1 calc R U P B -1
H44B H 0.929828 -0.091414 0.641432 0.111 Uiso 0.266(14) 1 calc R U P B -1
O40' O 1.089(2) -0.026(3) 0.765(2) 0.115(10) Uiso 0.234(14) 1 d D U P B -2
C41' C 1.051(3) -0.017(4) 0.654(2) 0.103(12) Uiso 0.234(14) 1 d D U P B -2
H41C H 1.056366 -0.080336 0.616964 0.124 Uiso 0.234(14) 1 calc R U P B -2
H41D H 1.101425 0.030193 0.616723 0.124 Uiso 0.234(14) 1 calc R U P B -2
C42' C 0.926(3) 0.017(4) 0.653(3) 0.122(14) Uiso 0.234(14) 1 d D U P B -2
H42C H 0.910529 0.064994 0.594115 0.146 Uiso 0.234(14) 1 calc R U P B -2
H42D H 0.870513 -0.037575 0.642262 0.146 Uiso 0.234(14) 1 calc R U P B -2
C43' C 0.912(3) 0.063(3) 0.759(3) 0.098(10) Uiso 0.234(14) 1 d D U P B -2
H43C H 0.833226 0.047588 0.786707 0.117 Uiso 0.234(14) 1 calc R U P B -2
H43D H 0.918981 0.134550 0.753625 0.117 Uiso 0.234(14) 1 calc R U P B -2
C44' C 1.008(6) 0.023(6) 0.832(3) 0.17(2) Uiso 0.234(14) 1 d D U P B -2
H44C H 1.048255 0.076020 0.873073 0.203 Uiso 0.234(14) 1 calc R U P B -2
H44D H 0.974686 -0.022833 0.884146 0.203 Uiso 0.234(14) 1 calc R U P B -2


_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 N12 1.969(4) 2_656 ?
Cu1 N12 1.969(4) . ?
Cu1 N14 1.989(4) 3_656 ?
Cu1 N14 1.989(4) 4_556 ?
Fe1 C1 2.006(4) . ?
Fe1 C2 2.021(4) . ?
Fe1 C8 2.037(5) . ?
Fe1 C5 2.039(5) . ?
Fe1 C7 2.040(5) . ?
Fe1 C3 2.041(4) . ?
Fe1 C9 2.041(5) . ?
Fe1 C6 2.042(5) . ?
Fe1 C4 2.048(4) . ?
Fe1 C10 2.050(5) . ?
C1 C11 1.423(6) . ?
C1 C5 1.434(6) . ?
C1 C2 1.449(6) . ?
C2 C13 1.425(6) . ?
C2 C3 1.440(6) . ?
C3 C4 1.408(7) . ?
C4 C5 1.409(7) . ?
C6 C7 1.413(8) . ?
C6 C10 1.420(8) . ?
C7 C8 1.413(8) . ?
C8 C9 1.395(8) . ?
C9 C10 1.408(7) . ?
C11 N12 1.150(6) . ?
C13 N14 1.124(6) . ?
P20 F24 1.578(5) . ?
P20 F22 1.582(3) 2_756 ?
P20 F22 1.582(3) . ?
P20 F23 1.582(3) . ?
P20 F23 1.582(3) 2_756 ?
P20 F21 1.586(5) . ?
O30 C31 1.405(9) . ?
O30 C34 1.410(9) . ?
C31 C32 1.481(10) . ?
C32 C33 1.523(12) . ?
C33 C34 1.498(12) . ?
O30' C31' 1.401(13) . ?
O30' C34' 1.414(13) . ?
C31' C32' 1.500(13) . ?
C32' C33' 1.523(15) . ?
C33' C34' 1.526(15) . ?
O40 C44 1.43(3) . ?
O40 C41 1.44(3) . ?
C41 C42 1.50(2) . ?
C42 C43 1.50(3) . ?
C43 C44 1.48(2) . ?
O40' C44' 1.44(3) . ?
O40' C41' 1.44(3) . ?
C41' C42' 1.50(3) . ?
C42' C43' 1.48(2) . ?
C43' C44' 1.49(2) . ?

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
N12 Cu1 N12 111.4(2) 2_656 . ?
N12 Cu1 N14 105.21(16) 2_656 3_656 ?
N12 Cu1 N14 115.65(16) . 3_656 ?
N12 Cu1 N14 115.65(16) 2_656 4_556 ?
N12 Cu1 N14 105.21(16) . 4_556 ?
N14 Cu1 N14 103.8(2) 3_656 4_556 ?
C1 Fe1 C2 42.19(17) . . ?
C1 Fe1 C8 159.7(2) . . ?
C2 Fe1 C8 154.5(2) . . ?
C1 Fe1 C5 41.52(17) . . ?
C2 Fe1 C5 70.06(18) . . ?
C8 Fe1 C5 120.8(2) . . ?
C1 Fe1 C7 124.8(2) . . ?
C2 Fe1 C7 164.5(2) . . ?
C8 Fe1 C7 40.6(2) . . ?
C5 Fe1 C7 105.4(2) . . ?
C1 Fe1 C3 69.84(18) . . ?
C2 Fe1 C3 41.52(18) . . ?
C8 Fe1 C3 117.3(2) . . ?
C5 Fe1 C3 68.65(19) . . ?
C7 Fe1 C3 151.9(2) . . ?
C1 Fe1 C9 159.7(2) . . ?
C2 Fe1 C9 122.2(2) . . ?
C8 Fe1 C9 40.0(2) . . ?
C5 Fe1 C9 157.5(2) . . ?
C7 Fe1 C9 67.5(2) . . ?
C3 Fe1 C9 106.9(2) . . ?
C1 Fe1 C6 110.2(2) . . ?
C2 Fe1 C6 128.5(2) . . ?
C8 Fe1 C6 68.1(2) . . ?
C5 Fe1 C6 121.9(2) . . ?
C7 Fe1 C6 40.5(2) . . ?
C3 Fe1 C6 165.1(2) . . ?
C9 Fe1 C6 67.5(2) . . ?
C1 Fe1 C4 69.00(18) . . ?
C2 Fe1 C4 69.12(18) . . ?
C8 Fe1 C4 103.4(2) . . ?
C5 Fe1 C4 40.32(19) . . ?
C7 Fe1 C4 117.6(2) . . ?
C3 Fe1 C4 40.29(19) . . ?
C9 Fe1 C4 122.2(2) . . ?
C6 Fe1 C4 154.5(2) . . ?
C1 Fe1 C10 124.7(2) . . ?
C2 Fe1 C10 110.4(2) . . ?
C8 Fe1 C10 68.1(2) . . ?
C5 Fe1 C10 159.2(2) . . ?
C7 Fe1 C10 68.3(2) . . ?
C3 Fe1 C10 126.4(2) . . ?
C9 Fe1 C10 40.3(2) . . ?
C6 Fe1 C10 40.6(2) . . ?
C4 Fe1 C10 160.4(2) . . ?
C11 C1 C5 128.5(4) . . ?
C11 C1 C2 123.6(4) . . ?
C5 C1 C2 107.9(4) . . ?
C11 C1 Fe1 123.8(3) . . ?
C5 C1 Fe1 70.5(3) . . ?
C2 C1 Fe1 69.5(2) . . ?
C13 C2 C3 129.8(4) . . ?
C13 C2 C1 123.6(4) . . ?
C3 C2 C1 106.6(4) . . ?
C13 C2 Fe1 126.7(3) . . ?
C3 C2 Fe1 70.0(2) . . ?
C1 C2 Fe1 68.3(2) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 68.5(2) . . ?
C3 C4 C5 109.5(4) . . ?
C3 C4 Fe1 69.6(3) . . ?
C5 C4 Fe1 69.5(3) . . ?
C4 C5 C1 107.7(4) . . ?
C4 C5 Fe1 70.2(3) . . ?
C1 C5 Fe1 68.0(2) . . ?
C7 C6 C10 108.3(5) . . ?
C7 C6 Fe1 69.7(3) . . ?
C10 C6 Fe1 70.0(3) . . ?
C6 C7 C8 107.8(5) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 Fe1 69.6(3) . . ?
C9 C8 C7 107.7(5) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 Fe1 69.9(3) . . ?
C8 C9 C10 109.5(5) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 70.2(3) . . ?
C9 C10 C6 106.7(5) . . ?
C9 C10 Fe1 69.5(3) . . ?
C6 C10 Fe1 69.4(3) . . ?
N12 C11 C1 176.9(5) . . ?
C11 N12 Cu1 175.0(4) . . ?
N14 C13 C2 175.3(5) . . ?
C13 N14 Cu1 174.5(4) . 3_656 ?
F24 P20 F22 90.23(17) . 2_756 ?
F24 P20 F22 90.23(18) . . ?
F22 P20 F22 179.5(3) 2_756 . ?
F24 P20 F23 89.90(16) . . ?
F22 P20 F23 88.61(19) 2_756 . ?
F22 P20 F23 91.39(19) . . ?
F24 P20 F23 89.90(16) . 2_756 ?
F22 P20 F23 91.39(19) 2_756 2_756 ?
F22 P20 F23 88.61(19) . 2_756 ?
F23 P20 F23 179.8(3) . 2_756 ?
F24 P20 F21 180.0 . . ?
F22 P20 F21 89.77(17) 2_756 . ?
F22 P20 F21 89.77(17) . . ?
F23 P20 F21 90.10(16) . . ?
F23 P20 F21 90.10(16) 2_756 . ?
C31 O30 C34 109.3(6) . . ?
O30 C31 C32 108.6(6) . . ?
C31 C32 C33 103.3(7) . . ?
C34 C33 C32 102.0(8) . . ?
O30 C34 C33 107.9(6) . . ?
C31' O30' C34' 109.1(10) . . ?
O30' C31' C32' 107.6(9) . . ?
C31' C32' C33' 101.4(10) . . ?
C32' C33' C34' 99.3(11) . . ?
O30' C34' C33' 105.7(11) . . ?
C44 O40 C41 111(2) . . ?
O40 C41 C42 106.7(16) . . ?
C43 C42 C41 105.5(17) . . ?
C44 C43 C42 105.8(16) . . ?
O40 C44 C43 107.3(16) . . ?
C44' O40' C41' 110(2) . . ?
O40' C41' C42' 106.3(17) . . ?
C43' C42' C41' 105.5(16) . . ?
C42' C43' C44' 106.3(15) . . ?
O40' C44' C43' 107.0(17) . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1873792'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H76 Cu2 Fe2 N4 P4, 2(F6 P), C4 H8 O'
_chemical_formula_sum            'C100 H84 Cu2 F12 Fe2 N4 O P6'
_chemical_formula_weight         2010.31

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.7243(3)
_cell_length_b                   25.1229(6)
_cell_length_c                   14.1878(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.972(2)
_cell_angle_gamma                90
_cell_volume                     4501.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4524
_cell_measurement_theta_min      2.6210
_cell_measurement_theta_max      28.0440

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            15855
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         28.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9045
_reflns_number_gt                7056
_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. 
  
 _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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+5.0023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9045
_refine_ls_number_parameters     627
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.069
_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
Cu1 Cu 0.53702(2) 0.63683(2) 0.46523(2) 0.02057(9) Uani 1 1 d . . . . .
Fe1 Fe 0.82667(3) 0.48942(2) 0.69824(3) 0.03078(12) Uani 1 1 d . . . . .
P1 P 0.68640(5) 0.67637(3) 0.42751(5) 0.02270(16) Uani 1 1 d . . . . .
P2 P 0.39582(5) 0.68693(3) 0.49768(5) 0.01925(15) Uani 1 1 d . . . . .
C1 C 0.6940(2) 0.53279(11) 0.7075(2) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.6750(2) 0.47632(11) 0.7231(2) 0.0242(6) Uani 1 1 d . . . . .
C3 C 0.7458(2) 0.46020(12) 0.8041(2) 0.0325(7) Uani 1 1 d . . . . .
H3A H 0.751337 0.425462 0.830711 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8060(3) 0.50485(13) 0.8375(2) 0.0388(8) Uani 1 1 d . . . . .
H4A H 0.858487 0.505181 0.891183 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7762(2) 0.54892(12) 0.7792(2) 0.0321(7) Uani 1 1 d . . . . .
H5A H 0.805830 0.583606 0.786333 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8711(4) 0.4904(3) 0.5639(3) 0.0607(17) Uani 0.841(11) 1 d G U P A 1
H6A H 0.827179 0.503444 0.505223 0.073 Uiso 0.841(11) 1 calc R U P A 1
C7 C 0.9414(4) 0.52169(10) 0.6267(5) 0.069(2) Uani 0.841(11) 1 d G U P A 1
H7A H 0.955966 0.560518 0.619793 0.083 Uiso 0.841(11) 1 calc R U P A 1
C8 C 0.9877(3) 0.4881(2) 0.7009(4) 0.0692(19) Uani 0.841(11) 1 d G U P A 1
H8A H 1.040524 0.499085 0.755363 0.083 Uiso 0.841(11) 1 calc R U P A 1
C9 C 0.9460(4) 0.43605(15) 0.6839(4) 0.0551(15) Uani 0.841(11) 1 d G U P A 1
H9A H 0.963997 0.404042 0.724581 0.066 Uiso 0.841(11) 1 calc R U P A 1
C10 C 0.8740(3) 0.43751(19) 0.5993(4) 0.0467(14) Uani 0.841(11) 1 d G U P A 1
H10A H 0.832143 0.406737 0.569986 0.056 Uiso 0.841(11) 1 calc R U P A 1
C6' C 0.896(2) 0.5137(11) 0.5789(16) 0.059(7) Uiso 0.159(11) 1 d G U P A 2
H6'A H 0.869664 0.542973 0.534366 0.071 Uiso 0.159(11) 1 calc R U P A 2
C7' C 0.965(2) 0.5196(9) 0.6646(19) 0.045(6) Uiso 0.159(11) 1 d G U P A 2
H7'A H 0.998970 0.553497 0.689410 0.054 Uiso 0.159(11) 1 calc R U P A 2
C8' C 0.979(2) 0.4687(13) 0.7080(15) 0.065(7) Uiso 0.159(11) 1 d G U P A 2
H8'A H 1.025640 0.460422 0.768032 0.078 Uiso 0.159(11) 1 calc R U P A 2
C9' C 0.918(3) 0.4314(7) 0.649(2) 0.049(6) Uiso 0.159(11) 1 d G U P A 2
H9'A H 0.912877 0.392370 0.661598 0.059 Uiso 0.159(11) 1 calc R U P A 2
C10' C 0.8667(19) 0.4592(13) 0.5694(17) 0.053(6) Uiso 0.159(11) 1 d G U P A 2
H10B H 0.816467 0.443412 0.517192 0.064 Uiso 0.159(11) 1 calc R U P A 2
C11 C 0.6378(2) 0.56393(11) 0.6343(2) 0.0246(6) Uani 1 1 d . . . . .
N12 N 0.59107(18) 0.58872(9) 0.57650(18) 0.0288(6) Uani 1 1 d . . . . .
C13 C 0.5968(2) 0.44460(11) 0.6685(2) 0.0236(6) Uani 1 1 d . . . . .
N14 N 0.53374(18) 0.41946(9) 0.62504(18) 0.0263(5) Uani 1 1 d . . . . .
C15 C 0.6690(2) 0.74741(12) 0.4024(2) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.5751(2) 0.76298(13) 0.3484(2) 0.0364(8) Uani 1 1 d . . . . .
H16A H 0.525142 0.736832 0.324014 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5543(3) 0.81655(13) 0.3300(3) 0.0424(9) Uani 1 1 d . . . . .
H17A H 0.490784 0.826850 0.292199 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6253(3) 0.85455(13) 0.3665(3) 0.0396(8) Uani 1 1 d . . . . .
H18A H 0.610119 0.891172 0.354960 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7185(3) 0.83972(13) 0.4197(2) 0.0397(8) Uani 1 1 d . . . . .
H19A H 0.767848 0.866136 0.444326 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7406(2) 0.78634(12) 0.4376(2) 0.0329(7) Uani 1 1 d . . . . .
H20A H 0.805087 0.776362 0.474098 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7396(2) 0.64950(12) 0.3241(2) 0.0249(6) Uani 1 1 d . . . . .
C22 C 0.7967(2) 0.68012(14) 0.2656(2) 0.0355(8) Uani 1 1 d . . . . .
H22A H 0.809517 0.716683 0.279664 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8347(2) 0.65774(16) 0.1875(2) 0.0420(9) Uani 1 1 d . . . . .
H23A H 0.873222 0.679004 0.148175 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8170(3) 0.60463(17) 0.1663(3) 0.0469(9) Uani 1 1 d . . . . .
H24A H 0.843335 0.589384 0.112524 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7609(3) 0.57358(15) 0.2236(2) 0.0433(8) Uani 1 1 d . . . . .
H25A H 0.748716 0.537015 0.209068 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7225(2) 0.59568(13) 0.3017(2) 0.0329(7) Uani 1 1 d . . . . .
H26A H 0.684072 0.574153 0.340672 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7986(2) 0.67371(11) 0.5212(2) 0.0253(6) Uani 1 1 d . . . . .
C28 C 0.9019(2) 0.66295(13) 0.5035(2) 0.0342(7) Uani 1 1 d . . . . .
H28A H 0.916700 0.656140 0.440608 0.041 Uiso 1 1 calc R U . . .
C29 C 0.9833(2) 0.66225(14) 0.5788(3) 0.0405(8) Uani 1 1 d . . . . .
H29A H 1.053657 0.654947 0.566518 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9637(2) 0.67189(12) 0.6699(2) 0.0353(8) Uani 1 1 d . . . . .
H30A H 1.020201 0.671806 0.720228 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8612(3) 0.68178(12) 0.6886(2) 0.0331(7) Uani 1 1 d . . . . .
H31A H 0.847050 0.687950 0.751853 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7790(2) 0.68264(12) 0.6142(2) 0.0309(7) Uani 1 1 d . . . . .
H32A H 0.708702 0.689414 0.627178 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3348(2) 0.65657(11) 0.5948(2) 0.0231(6) Uani 1 1 d . . . . .
C34 C 0.2946(2) 0.68555(13) 0.6657(2) 0.0277(6) Uani 1 1 d . . . . .
H34A H 0.297888 0.723323 0.664537 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2499(2) 0.66051(14) 0.7377(2) 0.0359(8) Uani 1 1 d . . . . .
H35A H 0.223381 0.680995 0.785931 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2438(3) 0.60548(15) 0.7397(3) 0.0457(9) Uani 1 1 d . . . . .
H36A H 0.212671 0.587980 0.788786 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2836(3) 0.57636(15) 0.6694(3) 0.0546(10) Uani 1 1 d . . . . .
H37A H 0.279500 0.538610 0.670154 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3294(3) 0.60162(13) 0.5981(2) 0.0400(8) Uani 1 1 d . . . . .
H38A H 0.357367 0.581033 0.550822 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2851(2) 0.69228(11) 0.40305(19) 0.0206(6) Uani 1 1 d . . . . .
C40 C 0.1843(2) 0.70838(12) 0.4212(2) 0.0285(7) Uani 1 1 d . . . . .
H40A H 0.171107 0.715297 0.484556 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1034(2) 0.71430(13) 0.3470(2) 0.0359(8) Uani 1 1 d . . . . .
H41A H 0.035504 0.725923 0.359626 0.043 Uiso 1 1 calc R U . . .
C42 C 0.1212(3) 0.70341(13) 0.2551(2) 0.0381(8) Uani 1 1 d . . . . .
H42A H 0.065276 0.707091 0.204731 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2202(2) 0.68712(11) 0.2361(2) 0.0314(7) Uani 1 1 d . . . . .
H43A H 0.232342 0.679437 0.172721 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3019(2) 0.68204(10) 0.3098(2) 0.0239(6) Uani 1 1 d . . . . .
H44A H 0.370194 0.671419 0.296380 0.029 Uiso 1 1 calc R U . . .
C45 C 0.4196(2) 0.75624(11) 0.53535(19) 0.0216(6) Uani 1 1 d . . . . .
C46 C 0.3562(2) 0.79851(12) 0.5014(2) 0.0327(7) Uani 1 1 d . . . . .
H46A H 0.296044 0.792087 0.456244 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3790(3) 0.84999(12) 0.5321(3) 0.0395(8) Uani 1 1 d . . . . .
H47A H 0.334135 0.878467 0.508578 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4666(3) 0.86000(13) 0.5967(2) 0.0383(8) Uani 1 1 d . . . . .
H48A H 0.482750 0.895291 0.617741 0.046 Uiso 1 1 calc R U . . .
C49 C 0.5300(3) 0.81839(14) 0.6303(3) 0.0463(9) Uani 1 1 d . . . . .
H49A H 0.590542 0.825039 0.674913 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5072(2) 0.76679(13) 0.6001(2) 0.0372(8) Uani 1 1 d . . . . .
H50A H 0.552081 0.738437 0.624180 0.045 Uiso 1 1 calc R U . . .
P60 P 0.04942(11) 0.61205(8) 0.96485(11) 0.0307(4) Uani 0.879(6) 1 d D U P B 1
F61 F -0.0258(3) 0.56897(16) 1.0018(3) 0.0886(13) Uani 0.879(6) 1 d D U P B 1
F62 F 0.1326(3) 0.56711(12) 0.9500(3) 0.0971(15) Uani 0.879(6) 1 d D . P B 1
F63 F 0.1031(3) 0.61973(16) 1.0680(2) 0.0985(15) Uani 0.879(6) 1 d D . P B 1
F64 F -0.0309(3) 0.65715(14) 0.9829(4) 0.1158(18) Uani 0.879(6) 1 d D . P B 1
F65 F -0.0051(4) 0.6019(2) 0.8613(2) 0.125(2) Uani 0.879(6) 1 d D U P B 1
F66 F 0.1234(4) 0.65410(19) 0.9254(4) 0.0890(17) Uani 0.879(6) 1 d D U P B 1
P60' P 0.0437(12) 0.6194(6) 0.9566(10) 0.070(7) Uiso 0.121(6) 1 d D U P B 2
F61' F -0.0457(16) 0.5849(9) 0.9920(17) 0.106(10) Uiso 0.121(6) 1 d D U P B 2
F62' F 0.0465(15) 0.5801(7) 0.8711(13) 0.064(6) Uiso 0.121(6) 1 d D U P B 2
F63' F 0.1319(15) 0.5857(8) 1.0144(14) 0.087(9) Uiso 0.121(6) 1 d D . P B 2
F64' F 0.0416(16) 0.6574(8) 1.0414(12) 0.072(7) Uiso 0.121(6) 1 d D . P B 2
F65' F -0.0423(12) 0.6536(8) 0.8957(15) 0.083(8) Uiso 0.121(6) 1 d D . P B 2
F66' F 0.1303(12) 0.6544(7) 0.9156(12) 0.017(4) Uiso 0.121(6) 1 d D U P B 2
O70 O 0.5571(6) 0.5064(3) 0.9064(5) 0.0767(19) Uani 0.5 1 d D . P C -1
C71 C 0.6039(15) 0.5121(10) 1.0032(12) 0.081(6) Uani 0.5 1 d D . P C -1
H71A H 0.615061 0.550092 1.019806 0.097 Uiso 0.5 1 calc R U P C -1
H71B H 0.672902 0.493403 1.013743 0.097 Uiso 0.5 1 calc R U P C -1
C72 C 0.5227(10) 0.4863(7) 1.0639(10) 0.057(3) Uani 0.5 1 d D . P C -1
H72A H 0.519131 0.505998 1.123791 0.068 Uiso 0.5 1 calc R U P C -1
H72B H 0.540005 0.448523 1.078514 0.068 Uiso 0.5 1 calc R U P C -1
C73 C 0.4156(13) 0.4918(9) 0.9940(13) 0.088(8) Uani 0.5 1 d D . P C -1
H73A H 0.382460 0.456554 0.980340 0.106 Uiso 0.5 1 calc R U P C -1
H73B H 0.364736 0.515158 1.021707 0.106 Uiso 0.5 1 calc R U P C -1
C74 C 0.4501(12) 0.5170(8) 0.9021(11) 0.064(4) Uani 0.5 1 d D . P C -1
H74A H 0.410716 0.500690 0.844839 0.077 Uiso 0.5 1 calc R U P C -1
H74B H 0.436947 0.555810 0.900671 0.077 Uiso 0.5 1 calc R U P C -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
Cu1 N12 2.040(2) . ?
Cu1 N14 2.042(2) 3_666 ?
Cu1 P1 2.2655(8) . ?
Cu1 P2 2.2858(8) . ?
Fe1 C8' 1.99(3) . ?
Fe1 C7' 2.02(3) . ?
Fe1 C1 2.027(3) . ?
Fe1 C2 2.031(3) . ?
Fe1 C5 2.036(3) . ?
Fe1 C9' 2.04(3) . ?
Fe1 C7 2.044(4) . ?
Fe1 C8 2.045(4) . ?
Fe1 C6 2.053(4) . ?
Fe1 C9 2.054(4) . ?
Fe1 C3 2.056(3) . ?
Fe1 C10 2.059(3) . ?
P1 C21 1.819(3) . ?
P1 C15 1.828(3) . ?
P1 C27 1.830(3) . ?
P2 C33 1.829(3) . ?
P2 C39 1.830(3) . ?
P2 C45 1.836(3) . ?
C1 C11 1.422(4) . ?
C1 C5 1.426(4) . ?
C1 C2 1.460(4) . ?
C2 C13 1.427(4) . ?
C2 C3 1.431(4) . ?
C3 C4 1.407(4) . ?
C4 C5 1.407(4) . ?
C6 C7 1.4200 . ?
C6 C10 1.4200 . ?
C7 C8 1.4200 . ?
C8 C9 1.4200 . ?
C9 C10 1.4200 . ?
C6' C10' 1.4200 . ?
C6' C7' 1.4200 . ?
C7' C8' 1.4200 . ?
C8' C9' 1.4200 . ?
C9' C10' 1.4200 . ?
C11 N12 1.139(4) . ?
C13 N14 1.141(3) . ?
C15 C20 1.388(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.371(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.387(4) . ?
C21 C22 1.398(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.381(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.381(4) . ?
C27 C32 1.390(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.395(4) . ?
C29 C30 1.368(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.393(4) . ?
C33 C38 1.383(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.385(5) . ?
C36 C37 1.381(5) . ?
C37 C38 1.381(5) . ?
C39 C44 1.389(4) . ?
C39 C40 1.398(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.377(5) . ?
C42 C43 1.382(5) . ?
C43 C44 1.388(4) . ?
C45 C50 1.382(4) . ?
C45 C46 1.385(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.378(5) . ?
C48 C49 1.371(5) . ?
C49 C50 1.385(4) . ?
P60 F63 1.550(3) . ?
P60 F66 1.563(3) . ?
P60 F65 1.567(3) . ?
P60 F64 1.568(3) . ?
P60 F61 1.576(3) . ?
P60 F62 1.579(3) . ?
P60' F64' 1.538(12) . ?
P60' F63' 1.558(12) . ?
P60' F61' 1.560(12) . ?
P60' F65' 1.566(12) . ?
P60' F62' 1.568(12) . ?
P60' F66' 1.574(12) . ?
O70 C74 1.382(15) . ?
O70 C71 1.437(16) . ?
C71 C72 1.564(12) . ?
C72 C73 1.590(15) . ?
C73 C74 1.558(12) . ?

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
N12 Cu1 N14 99.01(10) . 3_666 ?
N12 Cu1 P1 103.23(7) . . ?
N14 Cu1 P1 118.30(7) 3_666 . ?
N12 Cu1 P2 111.70(8) . . ?
N14 Cu1 P2 102.13(7) 3_666 . ?
P1 Cu1 P2 120.57(3) . . ?
C8' Fe1 C7' 41.4(5) . . ?
C8' Fe1 C1 161.0(10) . . ?
C7' Fe1 C1 124.6(8) . . ?
C8' Fe1 C2 151.8(8) . . ?
C7' Fe1 C2 166.6(8) . . ?
C1 Fe1 C2 42.19(11) . . ?
C8' Fe1 C5 121.5(9) . . ?
C7' Fe1 C5 101.6(6) . . ?
C1 Fe1 C5 41.10(11) . . ?
C2 Fe1 C5 69.48(12) . . ?
C8' Fe1 C9' 41.2(5) . . ?
C7' Fe1 C9' 68.8(6) . . ?
C1 Fe1 C9' 157.0(10) . . ?
C2 Fe1 C9' 122.5(7) . . ?
C5 Fe1 C9' 161.7(10) . . ?
C1 Fe1 C7 118.01(14) . . ?
C2 Fe1 C7 154.4(2) . . ?
C5 Fe1 C7 106.38(16) . . ?
C1 Fe1 C8 148.02(17) . . ?
C2 Fe1 C8 164.9(2) . . ?
C5 Fe1 C8 112.69(14) . . ?
C7 Fe1 C8 40.64(7) . . ?
C1 Fe1 C6 112.27(13) . . ?
C2 Fe1 C6 122.54(17) . . ?
C5 Fe1 C6 131.0(2) . . ?
C7 Fe1 C6 40.56(7) . . ?
C8 Fe1 C6 68.21(10) . . ?
C1 Fe1 C9 171.42(17) . . ?
C2 Fe1 C9 129.87(15) . . ?
C5 Fe1 C9 145.35(19) . . ?
C7 Fe1 C9 68.20(9) . . ?
C8 Fe1 C9 40.54(7) . . ?
C6 Fe1 C9 68.03(9) . . ?
C8' Fe1 C3 115.1(7) . . ?
C7' Fe1 C3 146.3(8) . . ?
C1 Fe1 C3 69.52(12) . . ?
C2 Fe1 C3 41.00(11) . . ?
C5 Fe1 C3 68.28(13) . . ?
C9' Fe1 C3 110.5(6) . . ?
C7 Fe1 C3 162.7(2) . . ?
C8 Fe1 C3 124.72(19) . . ?
C6 Fe1 C3 154.3(2) . . ?
C9 Fe1 C3 106.30(14) . . ?
C1 Fe1 C10 134.38(16) . . ?
C2 Fe1 C10 112.23(12) . . ?
C5 Fe1 C10 171.1(2) . . ?
C7 Fe1 C10 68.10(9) . . ?
C8 Fe1 C10 68.09(9) . . ?
C6 Fe1 C10 40.40(6) . . ?
C9 Fe1 C10 40.39(6) . . ?
C3 Fe1 C10 119.06(19) . . ?
C21 P1 C15 104.66(14) . . ?
C21 P1 C27 103.80(13) . . ?
C15 P1 C27 104.05(13) . . ?
C21 P1 Cu1 115.67(9) . . ?
C15 P1 Cu1 112.87(9) . . ?
C27 P1 Cu1 114.53(9) . . ?
C33 P2 C39 102.93(12) . . ?
C33 P2 C45 104.26(13) . . ?
C39 P2 C45 103.24(12) . . ?
C33 P2 Cu1 109.77(9) . . ?
C39 P2 Cu1 116.55(9) . . ?
C45 P2 Cu1 118.37(9) . . ?
C11 C1 C5 128.7(3) . . ?
C11 C1 C2 124.5(2) . . ?
C5 C1 C2 106.8(2) . . ?
C11 C1 Fe1 126.7(2) . . ?
C5 C1 Fe1 69.80(16) . . ?
C2 C1 Fe1 69.04(15) . . ?
C13 C2 C3 127.4(3) . . ?
C13 C2 C1 125.3(2) . . ?
C3 C2 C1 107.2(2) . . ?
C13 C2 Fe1 127.6(2) . . ?
C3 C2 Fe1 70.47(17) . . ?
C1 C2 Fe1 68.77(16) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 70.25(19) . . ?
C2 C3 Fe1 68.54(17) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 Fe1 68.93(18) . . ?
C3 C4 Fe1 69.80(19) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Fe1 70.93(19) . . ?
C1 C5 Fe1 69.10(16) . . ?
C7 C6 C10 108.0 . . ?
C7 C6 Fe1 69.38(14) . . ?
C10 C6 Fe1 70.04(14) . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Fe1 69.71(14) . . ?
C6 C7 Fe1 70.06(14) . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Fe1 69.64(14) . . ?
C9 C8 Fe1 70.09(14) . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Fe1 69.99(14) . . ?
C8 C9 Fe1 69.37(14) . . ?
C9 C10 C6 108.0 . . ?
C9 C10 Fe1 69.62(14) . . ?
C6 C10 Fe1 69.56(14) . . ?
C10' C6' C7' 108.0 . . ?
C10' C6' Fe1 70.5(9) . . ?
C7' C6' Fe1 67.4(10) . . ?
C6' C7' C8' 108.0 . . ?
C6' C7' Fe1 72.3(10) . . ?
C8' C7' Fe1 68.1(10) . . ?
C9' C8' C7' 108.0 . . ?
C9' C8' Fe1 71.1(10) . . ?
C7' C8' Fe1 70.5(10) . . ?
C8' C9' C10' 108.0 . . ?
C8' C9' Fe1 67.6(10) . . ?
C10' C9' Fe1 72.2(10) . . ?
C6' C10' C9' 108.0 . . ?
C6' C10' Fe1 69.9(9) . . ?
C9' C10' Fe1 67.7(10) . . ?
N12 C11 C1 178.7(3) . . ?
C11 N12 Cu1 168.3(2) . . ?
N14 C13 C2 179.4(3) . . ?
C13 N14 Cu1 161.7(2) . 3_666 ?
C20 C15 C16 118.7(3) . . ?
C20 C15 P1 124.0(2) . . ?
C16 C15 P1 117.2(2) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 120.1(3) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C15 120.4(3) . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 P1 123.1(2) . . ?
C26 C21 P1 118.6(2) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 119.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C21 120.7(3) . . ?
C32 C27 C28 118.9(3) . . ?
C32 C27 P1 118.0(2) . . ?
C28 C27 P1 123.1(2) . . ?
C27 C28 C29 119.6(3) . . ?
C30 C29 C28 121.1(3) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C31 C32 119.8(3) . . ?
C27 C32 C31 120.7(3) . . ?
C38 C33 C34 118.3(3) . . ?
C38 C33 P2 118.0(2) . . ?
C34 C33 P2 123.7(2) . . ?
C35 C34 C33 121.2(3) . . ?
C34 C35 C36 119.9(3) . . ?
C37 C36 C35 119.2(3) . . ?
C38 C37 C36 120.6(3) . . ?
C37 C38 C33 120.7(3) . . ?
C44 C39 C40 118.7(2) . . ?
C44 C39 P2 119.4(2) . . ?
C40 C39 P2 121.9(2) . . ?
C41 C40 C39 120.2(3) . . ?
C42 C41 C40 120.4(3) . . ?
C41 C42 C43 120.1(3) . . ?
C42 C43 C44 119.8(3) . . ?
C43 C44 C39 120.8(3) . . ?
C50 C45 C46 118.3(3) . . ?
C50 C45 P2 117.8(2) . . ?
C46 C45 P2 123.9(2) . . ?
C47 C46 C45 121.1(3) . . ?
C48 C47 C46 120.1(3) . . ?
C49 C48 C47 119.2(3) . . ?
C48 C49 C50 120.9(3) . . ?
C45 C50 C49 120.5(3) . . ?
F63 P60 F66 92.2(2) . . ?
F63 P60 F65 177.7(3) . . ?
F66 P60 F65 89.5(2) . . ?
F63 P60 F64 88.7(2) . . ?
F66 P60 F64 90.2(2) . . ?
F65 P60 F64 92.8(3) . . ?
F63 P60 F61 89.3(2) . . ?
F66 P60 F61 178.4(2) . . ?
F65 P60 F61 89.0(2) . . ?
F64 P60 F61 90.4(2) . . ?
F63 P60 F62 89.4(2) . . ?
F66 P60 F62 89.6(2) . . ?
F65 P60 F62 89.2(3) . . ?
F64 P60 F62 178.0(3) . . ?
F61 P60 F62 89.8(2) . . ?
F64' P60' F63' 90.3(8) . . ?
F64' P60' F61' 90.5(8) . . ?
F63' P60' F61' 92.0(8) . . ?
F64' P60' F65' 90.8(8) . . ?
F63' P60' F65' 178.1(10) . . ?
F61' P60' F65' 89.6(8) . . ?
F64' P60' F62' 179.2(10) . . ?
F63' P60' F62' 89.0(8) . . ?
F61' P60' F62' 89.1(8) . . ?
F65' P60' F62' 90.0(8) . . ?
F64' P60' F66' 91.3(8) . . ?
F63' P60' F66' 90.4(8) . . ?
F61' P60' F66' 177.0(10) . . ?
F65' P60' F66' 88.0(8) . . ?
F62' P60' F66' 89.1(8) . . ?
C74 O70 C71 108.3(14) . . ?
O70 C71 C72 105.0(11) . . ?
C71 C72 C73 101.2(7) . . ?
C74 C73 C72 104.5(8) . . ?
O70 C74 C73 105.1(10) . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1873793'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H84 Cu2 Fe3 P6, 2(F6 P)'
_chemical_formula_sum            'C102 H84 Cu2 F12 Fe3 P8'
_chemical_formula_weight         2080.08

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.1061(5)
_cell_length_b                   14.3584(6)
_cell_length_c                   15.3808(7)
_cell_angle_alpha                98.506(4)
_cell_angle_beta                 95.158(4)
_cell_angle_gamma                110.712(4)
_cell_volume                     2241.97(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4623
_cell_measurement_theta_min      2.5410
_cell_measurement_theta_max      28.1040

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    1.158
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            12969
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             8836
_reflns_number_gt                7030
_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. 
  
 _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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.6792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8836
_refine_ls_number_parameters     604
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_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
Cu1 Cu 0.70782(3) 0.71313(2) 0.73775(2) 0.01810(9) Uani 1 1 d . . . . .
Fe1 Fe 0.91320(4) 0.65370(3) 0.94560(2) 0.02043(10) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.500000 0.500000 0.01957(13) Uani 1 2 d S . P . .
P1 P 0.61331(7) 0.63546(5) 0.84758(4) 0.01772(15) Uani 1 1 d . . . . .
P2 P 0.92815(7) 0.78222(5) 0.77271(4) 0.01811(16) Uani 1 1 d . . . . .
P3 P 0.59316(7) 0.73770(5) 0.61978(4) 0.01829(16) Uani 1 1 d . . . . .
C1 C 0.7153(2) 0.58559(18) 0.90826(17) 0.0197(6) Uani 1 1 d . . . . .
C2 C 0.7494(3) 0.5948(2) 1.00219(18) 0.0273(7) Uani 1 1 d . . . . .
H2A H 0.720837 0.630499 1.047707 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8332(3) 0.5413(2) 1.0154(2) 0.0339(8) Uani 1 1 d . . . . .
H3A H 0.870574 0.535291 1.071280 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8515(3) 0.4988(2) 0.9315(2) 0.0336(7) Uani 1 1 d . . . . .
H4A H 0.902619 0.458501 0.921147 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7810(3) 0.52617(18) 0.86510(19) 0.0245(6) Uani 1 1 d . . . . .
H5A H 0.777727 0.508299 0.802700 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9980(3) 0.76427(18) 0.87664(17) 0.0199(6) Uani 1 1 d . . . . .
C7 C 1.0818(3) 0.7103(2) 0.89304(18) 0.0246(6) Uani 1 1 d . . . . .
H7A H 1.111793 0.673749 0.849055 0.030 Uiso 1 1 calc R U . . .
C8 C 1.1121(3) 0.7210(2) 0.98636(19) 0.0303(7) Uani 1 1 d . . . . .
H8A H 1.165797 0.692638 1.015732 0.036 Uiso 1 1 calc R U . . .
C9 C 1.0492(3) 0.7808(2) 1.02808(19) 0.0341(8) Uani 1 1 d . . . . .
H9A H 1.053541 0.799946 1.090452 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9782(3) 0.80765(19) 0.96137(17) 0.0248(6) Uani 1 1 d . . . . .
H10A H 0.926453 0.847489 0.971251 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4663(3) 0.62664(18) 0.55208(16) 0.0194(6) Uani 1 1 d . . . . .
C12 C 0.3881(3) 0.54052(19) 0.58423(18) 0.0236(6) Uani 1 1 d . . . . .
H12A H 0.390282 0.533586 0.644762 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3068(3) 0.4672(2) 0.51077(19) 0.0304(7) Uani 1 1 d . . . . .
H13A H 0.244319 0.402663 0.513372 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3347(3) 0.5063(2) 0.43268(19) 0.0302(7) Uani 1 1 d . . . . .
H14A H 0.294131 0.472398 0.373742 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4327(3) 0.6042(2) 0.45694(17) 0.0255(6) Uani 1 1 d . . . . .
H15A H 0.469852 0.647569 0.417411 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5709(3) 0.71742(19) 0.93099(17) 0.0219(6) Uani 1 1 d . . . . .
C17 C 0.5973(3) 0.8178(2) 0.92346(18) 0.0318(7) Uani 1 1 d . . . . .
H17A H 0.644764 0.844978 0.878730 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5537(3) 0.8785(2) 0.9819(2) 0.0435(9) Uani 1 1 d . . . . .
H18A H 0.571804 0.947179 0.977153 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4848(3) 0.8392(3) 1.0463(2) 0.0465(9) Uani 1 1 d . . . . .
H19A H 0.453507 0.880588 1.084832 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4602(3) 0.7406(3) 1.0559(2) 0.0389(8) Uani 1 1 d . . . . .
H20A H 0.414437 0.714608 1.101725 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5028(3) 0.6796(2) 0.99820(18) 0.0284(7) Uani 1 1 d . . . . .
H21A H 0.485639 0.611368 1.004377 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4593(3) 0.52646(19) 0.81112(16) 0.0204(6) Uani 1 1 d . . . . .
C23 C 0.3404(3) 0.5396(2) 0.80700(17) 0.0260(7) Uani 1 1 d . . . . .
H23A H 0.337642 0.602865 0.833103 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2262(3) 0.4609(2) 0.76509(18) 0.0327(7) Uani 1 1 d . . . . .
H24A H 0.145753 0.470600 0.762143 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2294(3) 0.3687(2) 0.7278(2) 0.0372(8) Uani 1 1 d . . . . .
H25A H 0.151271 0.315423 0.698129 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3460(3) 0.3531(2) 0.7332(2) 0.0369(8) Uani 1 1 d . . . . .
H26A H 0.347322 0.288838 0.708785 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4601(3) 0.43157(19) 0.77433(18) 0.0279(7) Uani 1 1 d . . . . .
H27A H 0.539973 0.420923 0.777651 0.033 Uiso 1 1 calc R U . . .
C28 C 1.0097(3) 0.73504(19) 0.68849(17) 0.0208(6) Uani 1 1 d . . . . .
C29 C 0.9954(3) 0.63289(19) 0.67515(18) 0.0264(7) Uani 1 1 d . . . . .
H29A H 0.947380 0.589943 0.711621 0.032 Uiso 1 1 calc R U . . .
C30 C 1.0512(3) 0.5943(2) 0.60871(19) 0.0335(7) Uani 1 1 d . . . . .
H30A H 1.043160 0.525315 0.600854 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1183(3) 0.6554(2) 0.55400(19) 0.0368(8) Uani 1 1 d . . . . .
H31A H 1.155910 0.628636 0.508295 0.044 Uiso 1 1 calc R U . . .
C32 C 1.1307(3) 0.7564(2) 0.56609(19) 0.0342(7) Uani 1 1 d . . . . .
H32A H 1.175928 0.798407 0.528013 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0777(3) 0.7960(2) 0.63314(17) 0.0254(6) Uani 1 1 d . . . . .
H33A H 1.087751 0.865408 0.641471 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9970(3) 0.92033(18) 0.78559(16) 0.0195(6) Uani 1 1 d . . . . .
C35 C 1.1152(3) 0.9791(2) 0.83932(19) 0.0288(7) Uani 1 1 d . . . . .
H35A H 1.162860 0.947619 0.870536 0.035 Uiso 1 1 calc R U . . .
C36 C 1.1635(3) 1.0838(2) 0.8473(2) 0.0341(7) Uani 1 1 d . . . . .
H36A H 1.244670 1.123712 0.883569 0.041 Uiso 1 1 calc R U . . .
C37 C 1.0948(3) 1.1299(2) 0.8033(2) 0.0351(8) Uani 1 1 d . . . . .
H37A H 1.128437 1.201669 0.809576 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9775(3) 1.0730(2) 0.7501(2) 0.0386(8) Uani 1 1 d . . . . .
H38A H 0.930315 1.104998 0.719181 0.046 Uiso 1 1 calc R U . . .
C39 C 0.9284(3) 0.9675(2) 0.74197(18) 0.0286(7) Uani 1 1 d . . . . .
H39A H 0.846824 0.927972 0.705999 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6721(3) 0.80715(18) 0.53726(16) 0.0210(6) Uani 1 1 d . . . . .
C41 C 0.7973(3) 0.81418(19) 0.52538(17) 0.0259(7) Uani 1 1 d . . . . .
H41A H 0.841168 0.782866 0.560000 0.031 Uiso 1 1 calc R U . . .
C42 C 0.8582(3) 0.8669(2) 0.46296(19) 0.0372(8) Uani 1 1 d . . . . .
H42A H 0.943646 0.871427 0.454688 0.045 Uiso 1 1 calc R U . . .
C43 C 0.7955(4) 0.9126(2) 0.4132(2) 0.0426(9) Uani 1 1 d . . . . .
H43A H 0.838201 0.949303 0.371062 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6706(4) 0.9056(2) 0.4238(2) 0.0440(9) Uani 1 1 d . . . . .
H44A H 0.627373 0.937080 0.388877 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6083(3) 0.8524(2) 0.48581(18) 0.0329(7) Uani 1 1 d . . . . .
H45A H 0.522173 0.846943 0.492960 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5123(3) 0.81677(19) 0.67290(16) 0.0202(6) Uani 1 1 d . . . . .
C47 C 0.5679(3) 0.92256(19) 0.68676(18) 0.0274(7) Uani 1 1 d . . . . .
H47A H 0.642766 0.954703 0.661078 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5137(3) 0.9808(2) 0.7381(2) 0.0345(7) Uani 1 1 d . . . . .
H48A H 0.551655 1.052732 0.747217 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4060(3) 0.9351(2) 0.7755(2) 0.0356(8) Uani 1 1 d . . . . .
H49A H 0.369272 0.975439 0.810244 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3504(3) 0.8308(2) 0.76299(19) 0.0324(7) Uani 1 1 d . . . . .
H50A H 0.276211 0.799298 0.789581 0.039 Uiso 1 1 calc R U . . .
C51 C 0.4032(3) 0.7723(2) 0.71157(18) 0.0258(6) Uani 1 1 d . . . . .
H51A H 0.364157 0.700395 0.702576 0.031 Uiso 1 1 calc R U . . .
P10 P 0.20179(16) 0.71997(11) 0.29699(11) 0.0276(6) Uani 0.874(5) 1 d D U P A 2
F11 F 0.0882(3) 0.7383(3) 0.3448(2) 0.0515(10) Uani 0.874(5) 1 d D U P A 2
F12 F 0.2501(3) 0.8322(2) 0.2827(3) 0.1141(17) Uani 0.874(5) 1 d D U P A 2
F13 F 0.2917(3) 0.7536(3) 0.38985(18) 0.0874(13) Uani 0.874(5) 1 d D U P A 2
F14 F 0.1518(3) 0.60703(17) 0.3108(2) 0.0766(11) Uani 0.874(5) 1 d D U P A 2
F15 F 0.1070(3) 0.6835(3) 0.20537(16) 0.0995(14) Uani 0.874(5) 1 d D U P A 2
F16 F 0.3149(3) 0.7023(3) 0.2494(3) 0.0713(13) Uani 0.874(5) 1 d D U P A 2
P10' P 0.2070(14) 0.7179(11) 0.2933(10) 0.066(7) Uiso 0.126(5) 1 d D U P A 1
F11' F 0.0919(18) 0.7454(16) 0.3290(14) 0.058(8) Uiso 0.126(5) 1 d D U P A 1
F12' F 0.2047(18) 0.7786(14) 0.2181(10) 0.069(6) Uiso 0.126(5) 1 d D U P A 1
F13' F 0.3092(16) 0.8159(12) 0.3540(11) 0.061(5) Uiso 0.126(5) 1 d D U P A 1
F14' F 0.2102(19) 0.6584(14) 0.3701(11) 0.076(6) Uiso 0.126(5) 1 d D U P A 1
F15' F 0.1045(15) 0.6198(11) 0.2324(11) 0.059(5) Uiso 0.126(5) 1 d D U P A 1
F16' F 0.3204(17) 0.6887(17) 0.2573(14) 0.064(8) Uiso 0.126(5) 1 d D U P 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
Cu1 P3 2.2649(7) . ?
Cu1 P2 2.2693(8) . ?
Cu1 P1 2.2907(7) . ?
Fe1 C5 2.035(3) . ?
Fe1 C10 2.036(3) . ?
Fe1 C6 2.038(3) . ?
Fe1 C2 2.048(3) . ?
Fe1 C1 2.050(3) . ?
Fe1 C7 2.052(3) . ?
Fe1 C3 2.053(3) . ?
Fe1 C4 2.054(3) . ?
Fe1 C9 2.059(3) . ?
Fe1 C8 2.066(3) . ?
Fe2 C12 2.034(3) . ?
Fe2 C12 2.034(3) 2_666 ?
Fe2 C11 2.048(3) . ?
Fe2 C11 2.048(3) 2_666 ?
Fe2 C13 2.055(3) . ?
Fe2 C13 2.055(3) 2_666 ?
Fe2 C15 2.057(3) . ?
Fe2 C15 2.057(3) 2_666 ?
Fe2 C14 2.063(3) 2_666 ?
Fe2 C14 2.063(3) . ?
P1 C1 1.802(3) . ?
P1 C16 1.819(3) . ?
P1 C22 1.834(3) . ?
P2 C6 1.807(3) . ?
P2 C34 1.828(2) . ?
P2 C28 1.828(3) . ?
P3 C11 1.808(2) . ?
P3 C40 1.825(3) . ?
P3 C46 1.828(3) . ?
C1 C2 1.435(4) . ?
C1 C5 1.436(4) . ?
C2 C3 1.419(4) . ?
C3 C4 1.408(4) . ?
C4 C5 1.415(4) . ?
C6 C10 1.429(4) . ?
C6 C7 1.434(4) . ?
C7 C8 1.417(4) . ?
C8 C9 1.407(4) . ?
C9 C10 1.418(4) . ?
C11 C12 1.423(3) . ?
C11 C15 1.436(3) . ?
C12 C13 1.412(4) . ?
C13 C14 1.414(4) . ?
C14 C15 1.411(4) . ?
C16 C17 1.391(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.371(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.385(4) . ?
C22 C23 1.396(4) . ?
C22 C27 1.399(4) . ?
C23 C24 1.387(4) . ?
C24 C25 1.376(4) . ?
C25 C26 1.387(5) . ?
C26 C27 1.382(4) . ?
C28 C33 1.389(4) . ?
C28 C29 1.400(4) . ?
C29 C30 1.388(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.389(4) . ?
C32 C33 1.381(4) . ?
C34 C39 1.378(4) . ?
C34 C35 1.390(4) . ?
C35 C36 1.387(4) . ?
C36 C37 1.369(4) . ?
C37 C38 1.376(4) . ?
C38 C39 1.397(4) . ?
C40 C45 1.388(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.386(4) . ?
C42 C43 1.369(5) . ?
C43 C44 1.381(5) . ?
C44 C45 1.390(4) . ?
C46 C51 1.387(4) . ?
C46 C47 1.397(3) . ?
C47 C48 1.389(4) . ?
C48 C49 1.369(4) . ?
C49 C50 1.378(4) . ?
C50 C51 1.382(4) . ?
P10 F12 1.564(3) . ?
P10 F13 1.571(3) . ?
P10 F14 1.572(2) . ?
P10 F15 1.579(3) . ?
P10 F16 1.585(3) . ?
P10 F11 1.595(3) . ?
P10' F12' 1.553(12) . ?
P10' F13' 1.560(12) . ?
P10' F14' 1.561(12) . ?
P10' F15' 1.562(12) . ?
P10' F16' 1.580(12) . ?
P10' F11' 1.585(12) . ?

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
P3 Cu1 P2 124.37(3) . . ?
P3 Cu1 P1 123.43(3) . . ?
P2 Cu1 P1 111.59(3) . . ?
C5 Fe1 C10 140.74(11) . . ?
C5 Fe1 C6 112.30(10) . . ?
C10 Fe1 C6 41.08(10) . . ?
C5 Fe1 C2 68.65(11) . . ?
C10 Fe1 C2 112.62(12) . . ?
C6 Fe1 C2 141.36(12) . . ?
C5 Fe1 C1 41.14(10) . . ?
C10 Fe1 C1 112.70(11) . . ?
C6 Fe1 C1 113.01(10) . . ?
C2 Fe1 C1 40.98(10) . . ?
C5 Fe1 C7 112.07(11) . . ?
C10 Fe1 C7 68.58(11) . . ?
C6 Fe1 C7 41.06(10) . . ?
C2 Fe1 C7 177.33(11) . . ?
C1 Fe1 C7 141.18(10) . . ?
C5 Fe1 C3 68.15(12) . . ?
C10 Fe1 C3 139.61(12) . . ?
C6 Fe1 C3 178.14(12) . . ?
C2 Fe1 C3 40.49(11) . . ?
C1 Fe1 C3 68.58(11) . . ?
C7 Fe1 C3 137.09(12) . . ?
C5 Fe1 C4 40.50(11) . . ?
C10 Fe1 C4 178.69(12) . . ?
C6 Fe1 C4 139.14(12) . . ?
C2 Fe1 C4 67.95(12) . . ?
C1 Fe1 C4 68.53(11) . . ?
C7 Fe1 C4 110.80(12) . . ?
C3 Fe1 C4 40.10(12) . . ?
C5 Fe1 C9 178.69(12) . . ?
C10 Fe1 C9 40.50(11) . . ?
C6 Fe1 C9 68.43(11) . . ?
C2 Fe1 C9 111.52(12) . . ?
C1 Fe1 C9 139.79(12) . . ?
C7 Fe1 C9 67.69(12) . . ?
C3 Fe1 C9 111.08(12) . . ?
C4 Fe1 C9 138.25(12) . . ?
C5 Fe1 C8 139.14(12) . . ?
C10 Fe1 C8 67.96(12) . . ?
C6 Fe1 C8 68.41(11) . . ?
C2 Fe1 C8 137.58(11) . . ?
C1 Fe1 C8 178.49(10) . . ?
C7 Fe1 C8 40.25(11) . . ?
C3 Fe1 C8 110.01(11) . . ?
C4 Fe1 C8 110.80(12) . . ?
C9 Fe1 C8 39.89(12) . . ?
C12 Fe2 C12 180.0 . 2_666 ?
C12 Fe2 C11 40.81(10) . . ?
C12 Fe2 C11 139.19(10) 2_666 . ?
C12 Fe2 C11 139.19(10) . 2_666 ?
C12 Fe2 C11 40.81(10) 2_666 2_666 ?
C11 Fe2 C11 180.0 . 2_666 ?
C12 Fe2 C13 40.38(10) . . ?
C12 Fe2 C13 139.62(10) 2_666 . ?
C11 Fe2 C13 68.13(10) . . ?
C11 Fe2 C13 111.87(10) 2_666 . ?
C12 Fe2 C13 139.62(10) . 2_666 ?
C12 Fe2 C13 40.38(10) 2_666 2_666 ?
C11 Fe2 C13 111.87(10) . 2_666 ?
C11 Fe2 C13 68.13(10) 2_666 2_666 ?
C13 Fe2 C13 180.0 . 2_666 ?
C12 Fe2 C15 68.47(11) . . ?
C12 Fe2 C15 111.53(11) 2_666 . ?
C11 Fe2 C15 40.94(10) . . ?
C11 Fe2 C15 139.06(10) 2_666 . ?
C13 Fe2 C15 67.77(12) . . ?
C13 Fe2 C15 112.23(12) 2_666 . ?
C12 Fe2 C15 111.53(11) . 2_666 ?
C12 Fe2 C15 68.47(11) 2_666 2_666 ?
C11 Fe2 C15 139.06(10) . 2_666 ?
C11 Fe2 C15 40.94(10) 2_666 2_666 ?
C13 Fe2 C15 112.23(12) . 2_666 ?
C13 Fe2 C15 67.77(12) 2_666 2_666 ?
C15 Fe2 C15 180.0 . 2_666 ?
C12 Fe2 C14 112.12(11) . 2_666 ?
C12 Fe2 C14 67.88(11) 2_666 2_666 ?
C11 Fe2 C14 111.99(10) . 2_666 ?
C11 Fe2 C14 68.01(10) 2_666 2_666 ?
C13 Fe2 C14 139.85(11) . 2_666 ?
C13 Fe2 C14 40.15(11) 2_666 2_666 ?
C15 Fe2 C14 139.96(11) . 2_666 ?
C15 Fe2 C14 40.04(10) 2_666 2_666 ?
C12 Fe2 C14 67.87(11) . . ?
C12 Fe2 C14 112.12(11) 2_666 . ?
C11 Fe2 C14 68.01(10) . . ?
C11 Fe2 C14 111.99(10) 2_666 . ?
C13 Fe2 C14 40.15(11) . . ?
C13 Fe2 C14 139.85(11) 2_666 . ?
C15 Fe2 C14 40.04(10) . . ?
C15 Fe2 C14 139.96(10) 2_666 . ?
C14 Fe2 C14 180.00(9) 2_666 . ?
C1 P1 C16 105.72(12) . . ?
C1 P1 C22 103.80(12) . . ?
C16 P1 C22 102.75(13) . . ?
C1 P1 Cu1 113.05(9) . . ?
C16 P1 Cu1 114.24(9) . . ?
C22 P1 Cu1 116.02(8) . . ?
C6 P2 C34 101.54(12) . . ?
C6 P2 C28 104.99(12) . . ?
C34 P2 C28 105.38(12) . . ?
C6 P2 Cu1 116.82(9) . . ?
C34 P2 Cu1 114.11(9) . . ?
C28 P2 Cu1 112.69(8) . . ?
C11 P3 C40 102.92(12) . . ?
C11 P3 C46 106.68(12) . . ?
C40 P3 C46 103.92(12) . . ?
C11 P3 Cu1 116.96(9) . . ?
C40 P3 Cu1 122.30(9) . . ?
C46 P3 Cu1 102.48(8) . . ?
C2 C1 C5 106.7(2) . . ?
C2 C1 P1 130.6(2) . . ?
C5 C1 P1 122.72(19) . . ?
C2 C1 Fe1 69.45(15) . . ?
C5 C1 Fe1 68.87(15) . . ?
P1 C1 Fe1 126.02(13) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe1 69.92(16) . . ?
C1 C2 Fe1 69.58(15) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 69.98(16) . . ?
C2 C3 Fe1 69.59(15) . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe1 69.92(16) . . ?
C5 C4 Fe1 69.06(15) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 70.44(16) . . ?
C1 C5 Fe1 69.99(15) . . ?
C10 C6 C7 107.1(2) . . ?
C10 C6 P2 122.9(2) . . ?
C7 C6 P2 130.0(2) . . ?
C10 C6 Fe1 69.41(15) . . ?
C7 C6 Fe1 70.01(15) . . ?
P2 C6 Fe1 126.72(13) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 70.41(16) . . ?
C6 C7 Fe1 68.93(15) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 69.79(17) . . ?
C7 C8 Fe1 69.34(15) . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe1 70.32(16) . . ?
C10 C9 Fe1 68.88(15) . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe1 70.62(16) . . ?
C6 C10 Fe1 69.51(14) . . ?
C12 C11 C15 107.2(2) . . ?
C12 C11 P3 125.16(19) . . ?
C15 C11 P3 127.4(2) . . ?
C12 C11 Fe2 69.09(15) . . ?
C15 C11 Fe2 69.88(15) . . ?
P3 C11 Fe2 122.24(14) . . ?
C13 C12 C11 108.3(2) . . ?
C13 C12 Fe2 70.60(16) . . ?
C11 C12 Fe2 70.10(15) . . ?
C12 C13 C14 108.1(2) . . ?
C12 C13 Fe2 69.02(16) . . ?
C14 C13 Fe2 70.23(17) . . ?
C15 C14 C13 108.6(2) . . ?
C15 C14 Fe2 69.76(16) . . ?
C13 C14 Fe2 69.62(17) . . ?
C14 C15 C11 107.7(2) . . ?
C14 C15 Fe2 70.20(16) . . ?
C11 C15 Fe2 69.17(15) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 P1 119.2(2) . . ?
C21 C16 P1 121.3(2) . . ?
C16 C17 C18 119.7(3) . . ?
C19 C18 C17 120.2(3) . . ?
C18 C19 C20 120.9(3) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C16 120.5(3) . . ?
C23 C22 C27 118.5(2) . . ?
C23 C22 P1 120.7(2) . . ?
C27 C22 P1 120.1(2) . . ?
C24 C23 C22 120.5(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C22 120.7(3) . . ?
C33 C28 C29 119.1(3) . . ?
C33 C28 P2 121.7(2) . . ?
C29 C28 P2 119.1(2) . . ?
C30 C29 C28 120.1(3) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C32 119.7(3) . . ?
C33 C32 C31 120.4(3) . . ?
C32 C33 C28 120.4(3) . . ?
C39 C34 C35 119.2(2) . . ?
C39 C34 P2 118.86(19) . . ?
C35 C34 P2 122.0(2) . . ?
C36 C35 C34 119.9(3) . . ?
C37 C36 C35 120.5(3) . . ?
C36 C37 C38 120.4(3) . . ?
C37 C38 C39 119.3(3) . . ?
C34 C39 C38 120.7(3) . . ?
C45 C40 C41 119.6(3) . . ?
C45 C40 P3 120.8(2) . . ?
C41 C40 P3 119.5(2) . . ?
C42 C41 C40 120.0(3) . . ?
C43 C42 C41 120.2(3) . . ?
C42 C43 C44 120.5(3) . . ?
C43 C44 C45 119.8(3) . . ?
C40 C45 C44 119.9(3) . . ?
C51 C46 C47 118.5(3) . . ?
C51 C46 P3 119.4(2) . . ?
C47 C46 P3 121.4(2) . . ?
C48 C47 C46 120.1(3) . . ?
C49 C48 C47 120.3(3) . . ?
C48 C49 C50 120.4(3) . . ?
C49 C50 C51 119.7(3) . . ?
C50 C51 C46 121.1(3) . . ?
F12 P10 F13 90.8(2) . . ?
F12 P10 F14 179.4(2) . . ?
F13 P10 F14 89.7(2) . . ?
F12 P10 F15 90.8(2) . . ?
F13 P10 F15 177.8(2) . . ?
F14 P10 F15 88.7(2) . . ?
F12 P10 F16 90.36(19) . . ?
F13 P10 F16 90.66(19) . . ?
F14 P10 F16 89.97(18) . . ?
F15 P10 F16 90.90(19) . . ?
F12 P10 F11 89.38(18) . . ?
F13 P10 F11 89.32(17) . . ?
F14 P10 F11 90.29(17) . . ?
F15 P10 F11 89.12(18) . . ?
F16 P10 F11 179.7(2) . . ?
F12' P10' F13' 89.5(8) . . ?
F12' P10' F14' 179.0(10) . . ?
F13' P10' F14' 89.6(8) . . ?
F12' P10' F15' 90.4(8) . . ?
F13' P10' F15' 179.9(12) . . ?
F14' P10' F15' 90.5(8) . . ?
F12' P10' F16' 90.5(8) . . ?
F13' P10' F16' 90.3(8) . . ?
F14' P10' F16' 89.9(8) . . ?
F15' P10' F16' 89.8(8) . . ?
F12' P10' F11' 89.8(8) . . ?
F13' P10' F11' 90.5(8) . . ?
F14' P10' F11' 89.8(8) . . ?
F15' P10' F11' 89.4(8) . . ?
F16' P10' F11' 179.1(11) . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1873794'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cu Fe N2 P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C49 H40 Cl2 Cu F6 Fe N2 P3'
_chemical_formula_weight         1054.03

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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.0955(3)
_cell_length_b                   17.6608(4)
_cell_length_c                   24.8674(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.073(3)
_cell_angle_gamma                90
_cell_volume                     4782.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5040
_cell_measurement_theta_min      2.5650
_cell_measurement_theta_max      27.5190

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.020
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            15907
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         28.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9568
_reflns_number_gt                7488
_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. 
  
 _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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+3.5731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9568
_refine_ls_number_parameters     632
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.039
_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
Cu1 Cu 0.55377(3) 0.63218(2) 0.35998(2) 0.02148(9) Uani 1 1 d . . . . .
Fe1 Fe 0.73074(3) 0.89890(2) 0.25409(2) 0.02746(11) Uani 1 1 d . . . . .
P1 P 0.37809(6) 0.58966(4) 0.30773(3) 0.02013(15) Uani 1 1 d . . . . .
P2 P 0.55516(6) 0.68393(4) 0.44349(3) 0.02202(15) Uani 1 1 d D . . . .
C1 C 0.7871(2) 0.82565(16) 0.31565(11) 0.0280(6) Uani 1 1 d . . . . .
C2 C 0.7756(3) 0.89961(18) 0.33748(12) 0.0338(7) Uani 1 1 d . . . . .
H2A H 0.723085 0.913716 0.361778 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8566(3) 0.94780(18) 0.31634(13) 0.0349(7) Uani 1 1 d . . . . .
H3A H 0.867980 1.000311 0.323919 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9177(2) 0.90488(18) 0.28211(12) 0.0325(7) Uani 1 1 d . . . . .
H4A H 0.977700 0.923833 0.263026 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8759(2) 0.82929(18) 0.28053(12) 0.0315(7) Uani 1 1 d . . . . .
H5A H 0.901384 0.788750 0.260227 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6806(2) 0.95701(17) 0.18312(12) 0.0305(7) Uani 1 1 d . . . . .
C7 C 0.6015(3) 0.9765(2) 0.22004(14) 0.0467(9) Uani 1 1 d . . . . .
H7A H 0.589584 1.025452 0.233959 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5448(3) 0.9089(3) 0.23167(19) 0.0721(15) Uani 1 1 d . . . . .
H8A H 0.487018 0.904628 0.255177 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5863(4) 0.8491(3) 0.20343(18) 0.0722(15) Uani 1 1 d . . . . .
H9A H 0.560800 0.797832 0.204407 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6723(3) 0.87687(19) 0.17316(14) 0.0477(9) Uani 1 1 d . . . . .
H10A H 0.716591 0.847036 0.148817 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7117(3) 0.76246(18) 0.32203(12) 0.0324(7) Uani 1 1 d . . . . .
N12 N 0.6480(2) 0.71356(15) 0.32778(10) 0.0361(6) Uani 1 1 d . . . . .
C13 C 0.7570(2) 1.00881(17) 0.16149(12) 0.0283(6) Uani 1 1 d . . . . .
N14 N 0.8169(2) 1.05148(14) 0.14407(10) 0.0321(6) Uani 1 1 d . . . . .
C15 C 0.3563(2) 0.61856(15) 0.23600(11) 0.0248(6) Uani 1 1 d . . . . .
C16 C 0.4610(3) 0.62728(17) 0.21350(12) 0.0310(6) Uani 1 1 d . . . . .
H16A H 0.539944 0.621265 0.235973 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4508(3) 0.6447(2) 0.15844(13) 0.0442(8) Uani 1 1 d . . . . .
H17A H 0.522469 0.650284 0.143189 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3359(3) 0.6539(2) 0.12576(14) 0.0521(10) Uani 1 1 d . . . . .
H18A H 0.329022 0.665792 0.088032 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2317(3) 0.6461(2) 0.14753(13) 0.0476(9) Uani 1 1 d . . . . .
H19A H 0.153270 0.652831 0.124828 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2406(3) 0.62821(17) 0.20268(12) 0.0330(7) Uani 1 1 d . . . . .
H20A H 0.168468 0.622612 0.217592 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3633(2) 0.48642(15) 0.30273(11) 0.0235(6) Uani 1 1 d . . . . .
C22 C 0.2814(2) 0.45178(17) 0.26045(13) 0.0332(7) Uani 1 1 d . . . . .
H22A H 0.227685 0.481921 0.234659 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2777(3) 0.37396(17) 0.25578(15) 0.0403(8) Uani 1 1 d . . . . .
H23A H 0.220469 0.350783 0.227192 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3567(3) 0.32948(17) 0.29244(14) 0.0397(8) Uani 1 1 d . . . . .
H24A H 0.355462 0.275980 0.288406 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4370(3) 0.36279(16) 0.33470(13) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.490773 0.332192 0.360132 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4400(2) 0.44092(16) 0.34041(12) 0.0277(6) Uani 1 1 d . . . . .
H26A H 0.494728 0.463549 0.370160 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2395(2) 0.62105(15) 0.33079(11) 0.0223(6) Uani 1 1 d . . . . .
C28 C 0.1647(3) 0.57318(17) 0.35362(13) 0.0340(7) Uani 1 1 d . . . . .
H28A H 0.178769 0.520107 0.354083 0.041 Uiso 1 1 calc R U . . .
C29 C 0.0687(3) 0.6024(2) 0.37593(14) 0.0432(8) Uani 1 1 d . . . . .
H29A H 0.017646 0.569101 0.391572 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0472(3) 0.6788(2) 0.37554(14) 0.0431(8) Uani 1 1 d . . . . .
H30A H -0.018054 0.698475 0.391129 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1205(3) 0.72698(19) 0.35245(14) 0.0437(8) Uani 1 1 d . . . . .
H31A H 0.105462 0.779961 0.351680 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2163(3) 0.69804(17) 0.33033(13) 0.0352(7) Uani 1 1 d . . . . .
H32A H 0.266911 0.731565 0.314612 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4332(2) 0.65443(15) 0.47885(11) 0.0240(6) Uani 1 1 d . . . . .
C34 C 0.3991(3) 0.57907(17) 0.47461(12) 0.0333(7) Uani 1 1 d . . . . .
H34A H 0.437412 0.545971 0.452860 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3102(3) 0.55087(19) 0.50149(13) 0.0382(7) Uani 1 1 d . . . . .
H35A H 0.288820 0.498743 0.498749 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2531(3) 0.5993(2) 0.53232(12) 0.0366(7) Uani 1 1 d . . . . .
H36A H 0.192080 0.580447 0.550896 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2841(3) 0.6744(2) 0.53615(14) 0.0449(8) Uani 1 1 d . . . . .
H37A H 0.243424 0.707661 0.556828 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3751(3) 0.70233(18) 0.50991(13) 0.0378(7) Uani 1 1 d . . . . .
H38A H 0.397291 0.754299 0.513324 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6955(2) 0.66179(15) 0.49247(11) 0.0253(6) Uani 1 1 d . . . . .
C40 C 0.7004(3) 0.65591(18) 0.54873(12) 0.0338(7) Uani 1 1 d . . . . .
H40A H 0.628470 0.664699 0.563249 0.041 Uiso 1 1 calc R U . . .
C41 C 0.8091(3) 0.6374(2) 0.58362(13) 0.0420(8) Uani 1 1 d . . . . .
H41A H 0.811468 0.633287 0.621896 0.050 Uiso 1 1 calc R U . . .
C42 C 0.9139(3) 0.6249(2) 0.56298(14) 0.0503(9) Uani 1 1 d . . . . .
H42A H 0.988535 0.612155 0.587007 0.060 Uiso 1 1 calc R U . . .
C43 C 0.9107(3) 0.6308(2) 0.50737(14) 0.0514(10) Uani 1 1 d . . . . .
H43A H 0.983184 0.622239 0.493187 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8020(3) 0.64928(19) 0.47217(13) 0.0379(8) Uani 1 1 d . . . . .
H44A H 0.800393 0.653401 0.433950 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5495(5) 0.78770(18) 0.4433(3) 0.028(4) Uani 0.611(11) 1 d DG U P A 1
C46 C 0.6455(4) 0.8318(2) 0.4709(3) 0.0437(17) Uani 0.611(11) 1 d G U P A 1
H46A H 0.715426 0.808311 0.492473 0.052 Uiso 0.611(11) 1 calc R U P A 1
C47 C 0.6392(5) 0.9103(2) 0.4669(3) 0.065(2) Uani 0.611(11) 1 d G U P A 1
H47A H 0.704833 0.940393 0.485755 0.077 Uiso 0.611(11) 1 calc R U P A 1
C48 C 0.5369(6) 0.94462(18) 0.4353(3) 0.057(4) Uani 0.611(11) 1 d G U P A 1
H48A H 0.532570 0.998246 0.432566 0.068 Uiso 0.611(11) 1 calc R U P A 1
C49 C 0.4408(6) 0.9005(3) 0.4077(3) 0.069(3) Uani 0.611(11) 1 d G U P A 1
H49A H 0.370899 0.924018 0.386094 0.082 Uiso 0.611(11) 1 calc R U P A 1
C50 C 0.4471(5) 0.8221(3) 0.4117(3) 0.061(2) Uani 0.611(11) 1 d G U P A 1
H50A H 0.381489 0.791935 0.392811 0.073 Uiso 0.611(11) 1 calc R U P A 1
C45' C 0.5517(10) 0.7865(5) 0.4436(6) 0.029(7) Uiso 0.389(11) 1 d D U P A 2
C46' C 0.6062(10) 0.8300(6) 0.4866(4) 0.040(3) Uiso 0.389(11) 1 d . U P A 2
H46B H 0.647451 0.805841 0.519084 0.047 Uiso 0.389(11) 1 calc R U P A 2
C47' C 0.6035(11) 0.9097(7) 0.4846(5) 0.052(3) Uiso 0.389(11) 1 d . U P A 2
H47B H 0.642251 0.938210 0.515492 0.063 Uiso 0.389(11) 1 calc R U P A 2
C48' C 0.5469(14) 0.9454(8) 0.4395(8) 0.065(6) Uiso 0.389(11) 1 d . U P A 2
H48B H 0.545578 0.999144 0.438195 0.078 Uiso 0.389(11) 1 calc R U P A 2
C49' C 0.4916(11) 0.9050(7) 0.3958(5) 0.050(3) Uiso 0.389(11) 1 d . U P A 2
H49B H 0.450883 0.930420 0.363778 0.060 Uiso 0.389(11) 1 calc R U P A 2
C50' C 0.4936(10) 0.8261(6) 0.3972(4) 0.037(2) Uiso 0.389(11) 1 d . U P A 2
H50B H 0.454399 0.798653 0.365822 0.045 Uiso 0.389(11) 1 calc R U P A 2
P60 P 0.84277(17) 0.64149(11) 0.15321(11) 0.0447(6) Uani 0.857(8) 1 d D U P B 1
F61 F 0.9400(3) 0.57544(19) 0.17253(15) 0.0628(9) Uani 0.857(8) 1 d D U P B 1
F62 F 0.7840(4) 0.6285(3) 0.20634(17) 0.0684(12) Uani 0.857(8) 1 d D U P B 1
F63 F 0.7497(3) 0.5806(2) 0.12182(13) 0.0792(12) Uani 0.857(8) 1 d D U P B 1
F64 F 0.8988(4) 0.6527(2) 0.09929(18) 0.0786(12) Uani 0.857(8) 1 d D U P B 1
F65 F 0.9370(4) 0.7001(2) 0.1849(3) 0.1118(18) Uani 0.857(8) 1 d D U P B 1
F66 F 0.7459(4) 0.7064(2) 0.1340(2) 0.114(2) Uani 0.857(8) 1 d D U P B 1
P60' P 0.8485(13) 0.6493(8) 0.1595(6) 0.068(6) Uiso 0.143(8) 1 d D U P B 2
F61' F 0.8981(17) 0.5657(7) 0.1612(8) 0.052(6) Uiso 0.143(8) 1 d D U P B 2
F62' F 0.7583(18) 0.6270(13) 0.1994(8) 0.058(7) Uiso 0.143(8) 1 d D U P B 2
F63' F 0.7455(12) 0.6288(13) 0.1085(7) 0.077(6) Uiso 0.143(8) 1 d D U P B 2
F64' F 0.9386(15) 0.6750(10) 0.1210(7) 0.066(6) Uiso 0.143(8) 1 d D U P B 2
F65' F 0.9493(14) 0.6720(10) 0.2113(6) 0.059(5) Uiso 0.143(8) 1 d D U P B 2
F66' F 0.7978(18) 0.7339(9) 0.1574(8) 0.094(7) Uiso 0.143(8) 1 d D U P B 2
C70 C 0.1180(10) 0.8881(7) 0.4900(5) 0.159(4) Uani 0.792(7) 1 d D U P C 1
H70A H 0.187947 0.853006 0.490785 0.190 Uiso 0.792(7) 1 calc R U P C 1
H70B H 0.131699 0.916275 0.525033 0.190 Uiso 0.792(7) 1 calc R U P C 1
Cl1 Cl -0.0118(5) 0.8387(3) 0.4834(2) 0.1824(18) Uani 0.792(7) 1 d D U P C 1
Cl2 Cl 0.1120(4) 0.9507(2) 0.43667(11) 0.1656(17) Uani 0.792(7) 1 d D U P C 1
C70' C 0.069(4) 0.914(3) 0.504(2) 0.141(10) Uiso 0.208(7) 1 d . U P C 2
H70C H 0.110184 0.929512 0.541679 0.169 Uiso 0.208(7) 1 calc R U P C 2
H70D H 0.000534 0.948994 0.491032 0.169 Uiso 0.208(7) 1 calc R U P C 2
Cl1' Cl 0.0149(13) 0.8185(8) 0.5048(6) 0.108(4) Uiso 0.208(7) 1 d . U P C 2
Cl2' Cl 0.1900(17) 0.9113(9) 0.4526(7) 0.177(5) Uiso 0.208(7) 1 d . U P C 2


_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 N12 2.030(2) . ?
Cu1 N14 2.039(2) 2_645 ?
Cu1 P1 2.2536(7) . ?
Cu1 P2 2.2662(8) . ?
Fe1 C1 2.010(3) . ?
Fe1 C6 2.025(3) . ?
Fe1 C10 2.030(3) . ?
Fe1 C5 2.032(3) . ?
Fe1 C2 2.038(3) . ?
Fe1 C9 2.038(3) . ?
Fe1 C8 2.039(3) . ?
Fe1 C7 2.046(3) . ?
Fe1 C4 2.060(3) . ?
Fe1 C3 2.064(3) . ?
P1 C15 1.826(3) . ?
P1 C27 1.828(3) . ?
P1 C21 1.833(3) . ?
P2 C45' 1.811(8) . ?
P2 C39 1.826(3) . ?
P2 C33 1.826(3) . ?
P2 C45 1.834(3) . ?
C1 C11 1.422(4) . ?
C1 C2 1.430(4) . ?
C1 C5 1.438(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.407(4) . ?
C4 C5 1.411(4) . ?
C6 C13 1.421(4) . ?
C6 C7 1.429(4) . ?
C6 C10 1.437(4) . ?
C7 C8 1.405(5) . ?
C8 C9 1.395(7) . ?
C9 C10 1.412(6) . ?
C11 N12 1.142(4) . ?
C13 N14 1.143(3) . ?
C15 C16 1.392(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.383(5) . ?
C18 C19 1.374(5) . ?
C19 C20 1.392(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.373(4) . ?
C25 C26 1.387(4) . ?
C27 C28 1.381(4) . ?
C27 C32 1.383(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.370(5) . ?
C30 C31 1.377(5) . ?
C31 C32 1.385(4) . ?
C33 C34 1.382(4) . ?
C33 C38 1.385(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.369(5) . ?
C37 C38 1.393(4) . ?
C39 C44 1.389(4) . ?
C39 C40 1.394(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.376(4) . ?
C42 C43 1.380(5) . ?
C43 C44 1.386(4) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C45' C46' 1.361(13) . ?
C45' C50' 1.397(13) . ?
C46' C47' 1.409(15) . ?
C47' C48' 1.334(18) . ?
C48' C49' 1.345(18) . ?
C49' C50' 1.393(14) . ?
P60 F65 1.572(3) . ?
P60 F66 1.580(3) . ?
P60 F63 1.588(3) . ?
P60 F64 1.595(3) . ?
P60 F62 1.598(3) . ?
P60 F61 1.599(3) . ?
P60' F61' 1.573(12) . ?
P60' F63' 1.578(12) . ?
P60' F64' 1.580(12) . ?
P60' F65' 1.586(12) . ?
P60' F62' 1.588(12) . ?
P60' F66' 1.595(12) . ?
C70 Cl1 1.666(10) . ?
C70 Cl2 1.717(10) . ?
C70' Cl1' 1.79(5) . ?
C70' Cl2' 2.03(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Cu1 N14 93.12(10) . 2_645 ?
N12 Cu1 P1 117.54(7) . . ?
N14 Cu1 P1 106.13(7) 2_645 . ?
N12 Cu1 P2 99.36(7) . . ?
N14 Cu1 P2 116.51(7) 2_645 . ?
P1 Cu1 P2 121.04(3) . . ?
C1 Fe1 C6 169.46(12) . . ?
C1 Fe1 C10 128.69(13) . . ?
C6 Fe1 C10 41.50(12) . . ?
C1 Fe1 C5 41.66(11) . . ?
C6 Fe1 C5 131.03(12) . . ?
C10 Fe1 C5 106.69(14) . . ?
C1 Fe1 C2 41.36(12) . . ?
C6 Fe1 C2 148.92(13) . . ?
C10 Fe1 C2 168.31(13) . . ?
C5 Fe1 C2 69.56(12) . . ?
C1 Fe1 C9 106.59(13) . . ?
C6 Fe1 C9 68.19(13) . . ?
C10 Fe1 C9 40.62(16) . . ?
C5 Fe1 C9 114.76(17) . . ?
C2 Fe1 C9 129.88(15) . . ?
C1 Fe1 C8 114.50(13) . . ?
C6 Fe1 C8 67.90(13) . . ?
C10 Fe1 C8 68.39(19) . . ?
C5 Fe1 C8 146.96(17) . . ?
C2 Fe1 C8 108.33(16) . . ?
C9 Fe1 C8 40.02(19) . . ?
C1 Fe1 C7 146.85(12) . . ?
C6 Fe1 C7 41.10(12) . . ?
C10 Fe1 C7 69.69(15) . . ?
C5 Fe1 C7 171.13(12) . . ?
C2 Fe1 C7 115.60(14) . . ?
C9 Fe1 C7 68.16(17) . . ?
C8 Fe1 C7 40.23(15) . . ?
C1 Fe1 C4 68.25(11) . . ?
C6 Fe1 C4 111.03(11) . . ?
C10 Fe1 C4 117.02(14) . . ?
C5 Fe1 C4 40.34(12) . . ?
C2 Fe1 C4 67.79(12) . . ?
C9 Fe1 C4 148.46(19) . . ?
C8 Fe1 C4 171.2(2) . . ?
C7 Fe1 C4 133.31(13) . . ?
C1 Fe1 C3 68.37(12) . . ?
C6 Fe1 C3 118.33(12) . . ?
C10 Fe1 C3 149.87(13) . . ?
C5 Fe1 C3 68.32(12) . . ?
C2 Fe1 C3 40.21(11) . . ?
C9 Fe1 C3 169.24(17) . . ?
C8 Fe1 C3 132.2(2) . . ?
C7 Fe1 C3 110.47(14) . . ?
C4 Fe1 C3 39.89(12) . . ?
C15 P1 C27 105.07(12) . . ?
C15 P1 C21 102.62(12) . . ?
C27 P1 C21 104.65(12) . . ?
C15 P1 Cu1 114.06(9) . . ?
C27 P1 Cu1 113.88(9) . . ?
C21 P1 Cu1 115.28(9) . . ?
C45' P2 C39 103.2(3) . . ?
C45' P2 C33 105.5(5) . . ?
C39 P2 C33 103.53(12) . . ?
C39 P2 C45 103.92(17) . . ?
C33 P2 C45 105.0(3) . . ?
C45' P2 Cu1 114.1(5) . . ?
C39 P2 Cu1 112.31(9) . . ?
C33 P2 Cu1 116.81(9) . . ?
C45 P2 Cu1 114.0(2) . . ?
C11 C1 C2 125.3(3) . . ?
C11 C1 C5 126.1(3) . . ?
C2 C1 C5 108.1(3) . . ?
C11 C1 Fe1 119.1(2) . . ?
C2 C1 Fe1 70.35(17) . . ?
C5 C1 Fe1 69.99(16) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 Fe1 70.92(17) . . ?
C1 C2 Fe1 68.29(16) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 69.88(17) . . ?
C2 C3 Fe1 68.87(16) . . ?
C3 C4 C5 109.4(3) . . ?
C3 C4 Fe1 70.23(16) . . ?
C5 C4 Fe1 68.78(15) . . ?
C4 C5 C1 106.6(3) . . ?
C4 C5 Fe1 70.88(17) . . ?
C1 C5 Fe1 68.35(16) . . ?
C13 C6 C7 124.9(3) . . ?
C13 C6 C10 126.3(3) . . ?
C7 C6 C10 108.7(3) . . ?
C13 C6 Fe1 124.91(19) . . ?
C7 C6 Fe1 70.23(17) . . ?
C10 C6 Fe1 69.44(17) . . ?
C8 C7 C6 106.4(4) . . ?
C8 C7 Fe1 69.6(2) . . ?
C6 C7 Fe1 68.67(17) . . ?
C9 C8 C7 109.6(4) . . ?
C9 C8 Fe1 70.0(2) . . ?
C7 C8 Fe1 70.15(18) . . ?
C8 C9 C10 109.1(3) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 Fe1 69.38(18) . . ?
C9 C10 C6 106.2(4) . . ?
C9 C10 Fe1 70.0(2) . . ?
C6 C10 Fe1 69.05(18) . . ?
N12 C11 C1 177.4(3) . . ?
C11 N12 Cu1 164.3(2) . . ?
N14 C13 C6 178.7(3) . . ?
C13 N14 Cu1 160.9(2) . 2_655 ?
C16 C15 C20 119.4(3) . . ?
C16 C15 P1 117.4(2) . . ?
C20 C15 P1 123.2(2) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 119.9(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 C15 119.7(3) . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 P1 121.7(2) . . ?
C26 C21 P1 119.5(2) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 120.4(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C21 120.3(3) . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 P1 123.5(2) . . ?
C32 C27 P1 117.5(2) . . ?
C27 C28 C29 120.2(3) . . ?
C30 C29 C28 120.5(3) . . ?
C29 C30 C31 119.7(3) . . ?
C30 C31 C32 119.9(3) . . ?
C27 C32 C31 121.0(3) . . ?
C34 C33 C38 118.8(3) . . ?
C34 C33 P2 117.1(2) . . ?
C38 C33 P2 124.2(2) . . ?
C33 C34 C35 121.2(3) . . ?
C36 C35 C34 119.4(3) . . ?
C37 C36 C35 120.2(3) . . ?
C36 C37 C38 120.4(3) . . ?
C33 C38 C37 120.1(3) . . ?
C44 C39 C40 118.8(3) . . ?
C44 C39 P2 117.9(2) . . ?
C40 C39 P2 123.3(2) . . ?
C41 C40 C39 120.6(3) . . ?
C42 C41 C40 120.1(3) . . ?
C41 C42 C43 120.0(3) . . ?
C42 C43 C44 120.2(3) . . ?
C43 C44 C39 120.4(3) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P2 122.4(3) . . ?
C50 C45 P2 117.5(3) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C46' C45' C50' 115.5(8) . . ?
C46' C45' P2 124.0(8) . . ?
C50' C45' P2 120.4(8) . . ?
C45' C46' C47' 122.2(10) . . ?
C48' C47' C46' 120.4(12) . . ?
C47' C48' C49' 119.8(12) . . ?
C48' C49' C50' 120.5(11) . . ?
C49' C50' C45' 121.6(9) . . ?
F65 P60 F66 91.3(3) . . ?
F65 P60 F63 178.6(3) . . ?
F66 P60 F63 90.1(2) . . ?
F65 P60 F64 90.6(2) . . ?
F66 P60 F64 90.49(19) . . ?
F63 P60 F64 89.5(2) . . ?
F65 P60 F62 91.0(3) . . ?
F66 P60 F62 89.5(2) . . ?
F63 P60 F62 88.8(2) . . ?
F64 P60 F62 178.4(3) . . ?
F65 P60 F61 89.1(2) . . ?
F66 P60 F61 179.6(3) . . ?
F63 P60 F61 89.5(2) . . ?
F64 P60 F61 89.64(17) . . ?
F62 P60 F61 90.33(19) . . ?
F61' P60' F63' 90.1(8) . . ?
F61' P60' F64' 91.5(8) . . ?
F63' P60' F64' 91.3(8) . . ?
F61' P60' F65' 91.6(8) . . ?
F63' P60' F65' 178.2(10) . . ?
F64' P60' F65' 89.4(7) . . ?
F61' P60' F62' 90.6(8) . . ?
F63' P60' F62' 89.9(8) . . ?
F64' P60' F62' 177.5(10) . . ?
F65' P60' F62' 89.3(8) . . ?
F61' P60' F66' 179.6(11) . . ?
F63' P60' F66' 89.5(8) . . ?
F64' P60' F66' 88.3(8) . . ?
F65' P60' F66' 88.8(7) . . ?
F62' P60' F66' 89.6(8) . . ?
Cl1 C70 Cl2 110.9(7) . . ?
Cl1' C70' Cl2' 104(2) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.068

