# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cp069_0ma
_database_code_depnum_ccdc_archive 'CCDC 1502130'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76.50 H66 Cl5 Fe2 O0.50 P4'
_chemical_formula_weight         1406.12

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.084(2)
_cell_length_b                   15.641(2)
_cell_length_c                   17.663(3)
_cell_angle_alpha                116.156(7)
_cell_angle_beta                 90.164(8)
_cell_angle_gamma                90.169(8)
_cell_volume                     3492.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  kappa
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54410
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12042
_reflns_number_gt                10043
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1038P)²+16.6550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12042
_refine_ls_number_parameters     806
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52023(8) 0.62850(8) 0.04896(7) 0.0279(3) Uani 1 1 d . . .
Fe2 Fe -0.08522(8) 0.67442(8) 0.58865(7) 0.0282(3) Uani 1 1 d . . .
Cl1 Cl 0.42708(15) 0.50590(15) -0.06977(13) 0.0356(5) Uani 1 1 d . . .
Cl2 Cl 0.65674(15) 0.70048(17) 0.03327(14) 0.0405(5) Uani 1 1 d . . .
Cl3 Cl -0.12221(16) 0.52814(16) 0.57129(15) 0.0423(5) Uani 1 1 d . . .
Cl4 Cl -0.19929(15) 0.75346(17) 0.55936(14) 0.0403(5) Uani 1 1 d . . .
P1 P 0.39212(13) 0.81633(15) 0.10655(12) 0.0240(4) Uani 1 1 d . . .
P2 P 0.42157(14) 0.74190(14) 0.23277(12) 0.0237(4) Uani 1 1 d . . .
P3 P 0.06070(13) 0.75003(14) 0.74493(12) 0.0229(4) Uani 1 1 d . . .
P4 P 0.09184(14) 0.81700(14) 0.61210(12) 0.0245(4) Uani 1 1 d . . .
C2 C 0.4359(5) 0.7329(6) 0.1333(5) 0.0262(17) Uani 1 1 d . . .
C3 C 0.2648(5) 0.8040(6) 0.0816(5) 0.0278(17) Uani 1 1 d . . .
C4 C 0.2202(6) 0.8653(7) 0.0539(5) 0.037(2) Uani 1 1 d . . .
H4A H 0.2546 0.9156 0.0500 0.045 Uiso 1 1 calc R . .
C5 C 0.1242(7) 0.8506(8) 0.0321(5) 0.045(2) Uani 1 1 d . . .
H5A H 0.0933 0.8917 0.0132 0.054 Uiso 1 1 calc R . .
C6 C 0.0733(7) 0.7791(8) 0.0372(5) 0.050(3) Uani 1 1 d . . .
H6A H 0.0078 0.7714 0.0227 0.060 Uiso 1 1 calc R . .
C7 C 0.1175(7) 0.7172(8) 0.0636(6) 0.047(2) Uani 1 1 d . . .
H7A H 0.0828 0.6667 0.0666 0.056 Uiso 1 1 calc R . .
C8 C 0.2136(6) 0.7307(6) 0.0856(5) 0.0335(19) Uani 1 1 d . . .
H8A H 0.2442 0.6888 0.1036 0.040 Uiso 1 1 calc R . .
C9 C 0.4412(5) 0.8048(6) 0.0073(5) 0.0261(17) Uani 1 1 d . . .
C10 C 0.4997(6) 0.8761(6) 0.0018(5) 0.0305(18) Uani 1 1 d . . .
H10A H 0.5146 0.9333 0.0504 0.037 Uiso 1 1 calc R . .
C11 C 0.5346(6) 0.8590(7) -0.0779(6) 0.038(2) Uani 1 1 d . . .
H11A H 0.5749 0.9046 -0.0836 0.046 Uiso 1 1 calc R . .
C12 C 0.5108(7) 0.7762(7) -0.1481(6) 0.044(2) Uani 1 1 d . . .
H12A H 0.5358 0.7651 -0.2016 0.052 Uiso 1 1 calc R . .
C13 C 0.4511(7) 0.7092(7) -0.1419(5) 0.045(2) Uani 1 1 d . . .
H13A H 0.4347 0.6531 -0.1910 0.054 Uiso 1 1 calc R . .
C14 C 0.4153(6) 0.7235(6) -0.0649(5) 0.0348(19) Uani 1 1 d . . .
H14A H 0.3731 0.6781 -0.0610 0.042 Uiso 1 1 calc R . .
C15 C 0.4144(6) 0.9394(5) 0.1823(5) 0.0271(17) Uani 1 1 d . . .
C16 C 0.3415(6) 1.0015(6) 0.2196(5) 0.0301(18) Uani 1 1 d . . .
H16A H 0.2774 0.9814 0.2056 0.036 Uiso 1 1 calc R . .
C17 C 0.3627(7) 1.0958(7) 0.2789(6) 0.041(2) Uani 1 1 d . . .
H17A H 0.3123 1.1392 0.3045 0.050 Uiso 1 1 calc R . .
C18 C 0.4567(7) 1.1266(7) 0.3007(5) 0.040(2) Uani 1 1 d . . .
H18A H 0.4699 1.1906 0.3399 0.048 Uiso 1 1 calc R . .
C19 C 0.5296(7) 1.0633(6) 0.2648(5) 0.039(2) Uani 1 1 d . . .
H19A H 0.5936 1.0834 0.2796 0.046 Uiso 1 1 calc R . .
C20 C 0.5098(6) 0.9695(6) 0.2065(5) 0.0327(19) Uani 1 1 d . . .
H20A H 0.5603 0.9257 0.1829 0.039 Uiso 1 1 calc R . .
C21 C 0.3490(5) 0.6471(6) 0.2378(5) 0.0271(17) Uani 1 1 d . . .
C22 C 0.3423(6) 0.5587(6) 0.1686(6) 0.041(2) Uani 1 1 d . . .
H22A H 0.3705 0.5488 0.1166 0.049 Uiso 1 1 calc R . .
C23 C 0.2938(8) 0.4836(8) 0.1754(7) 0.058(3) Uani 1 1 d . . .
H23A H 0.2909 0.4227 0.1282 0.070 Uiso 1 1 calc R . .
C24 C 0.2511(8) 0.4970(7) 0.2487(7) 0.054(3) Uani 1 1 d . . .
H24A H 0.2181 0.4461 0.2525 0.064 Uiso 1 1 calc R . .
C25 C 0.2560(6) 0.5845(7) 0.3171(6) 0.041(2) Uani 1 1 d . . .
H25A H 0.2261 0.5939 0.3683 0.049 Uiso 1 1 calc R . .
C26 C 0.3046(6) 0.6603(6) 0.3124(5) 0.0320(19) Uani 1 1 d . . .
H26A H 0.3073 0.7206 0.3601 0.038 Uiso 1 1 calc R . .
C27 C 0.3688(6) 0.8511(5) 0.3112(5) 0.0244(16) Uani 1 1 d . . .
C28 C 0.2696(6) 0.8595(7) 0.3142(5) 0.036(2) Uani 1 1 d . . .
H28A H 0.2314 0.8099 0.2743 0.043 Uiso 1 1 calc R . .
C29 C 0.2284(7) 0.9383(7) 0.3739(6) 0.039(2) Uani 1 1 d . . .
H29A H 0.1611 0.9430 0.3774 0.046 Uiso 1 1 calc R . .
C30 C 0.2849(7) 1.0125(7) 0.4303(6) 0.044(2) Uani 1 1 d . . .
H30A H 0.2555 1.0684 0.4711 0.053 Uiso 1 1 calc R . .
C31 C 0.3838(7) 1.0063(7) 0.4279(5) 0.038(2) Uani 1 1 d . . .
H31A H 0.4217 1.0571 0.4668 0.046 Uiso 1 1 calc R . .
C32 C 0.4245(6) 0.9266(6) 0.3692(5) 0.0311(18) Uani 1 1 d . . .
H32A H 0.4917 0.9214 0.3670 0.037 Uiso 1 1 calc R . .
C33 C 0.5350(5) 0.7387(5) 0.2833(5) 0.0229(16) Uani 1 1 d . . .
C34 C 0.5389(6) 0.7100(7) 0.3471(5) 0.038(2) Uani 1 1 d . . .
H34A H 0.4838 0.6847 0.3609 0.046 Uiso 1 1 calc R . .
C35 C 0.6226(6) 0.7183(7) 0.3907(5) 0.039(2) Uani 1 1 d . . .
H35A H 0.6231 0.7015 0.4362 0.047 Uiso 1 1 calc R . .
C36 C 0.7045(6) 0.7499(7) 0.3705(5) 0.034(2) Uani 1 1 d . . .
H36A H 0.7619 0.7545 0.4005 0.041 Uiso 1 1 calc R . .
C37 C 0.7009(6) 0.7754(7) 0.3039(6) 0.041(2) Uani 1 1 d . . .
H37A H 0.7573 0.7961 0.2875 0.049 Uiso 1 1 calc R . .
C38 C 0.6168(6) 0.7710(7) 0.2615(6) 0.037(2) Uani 1 1 d . . .
H38A H 0.6154 0.7902 0.2175 0.044 Uiso 1 1 calc R . .
C40 C 0.0360(5) 0.7460(5) 0.6486(5) 0.0247(16) Uani 1 1 d . . .
C41 C 0.1244(6) 0.6485(6) 0.7415(5) 0.0266(17) Uani 1 1 d . . .
C42 C 0.1290(6) 0.5663(6) 0.6649(5) 0.0324(18) Uani 1 1 d . . .
H42A H 0.0970 0.5632 0.6164 0.039 Uiso 1 1 calc R . .
C43 C 0.1811(6) 0.4893(6) 0.6609(5) 0.036(2) Uani 1 1 d . . .
H43A H 0.1880 0.4343 0.6087 0.043 Uiso 1 1 calc R . .
C44 C 0.2234(7) 0.4928(7) 0.7342(6) 0.046(2) Uani 1 1 d . . .
H44A H 0.2566 0.4388 0.7315 0.055 Uiso 1 1 calc R . .
C45 C 0.2177(6) 0.5725(6) 0.8093(6) 0.037(2) Uani 1 1 d . . .
H45A H 0.2474 0.5735 0.8581 0.045 Uiso 1 1 calc R . .
C46 C 0.1691(6) 0.6519(6) 0.8149(5) 0.0304(18) Uani 1 1 d . . .
H46A H 0.1658 0.7076 0.8670 0.036 Uiso 1 1 calc R . .
C47 C 0.1309(6) 0.8539(6) 0.8186(5) 0.0280(17) Uani 1 1 d . . .
C48 C 0.2297(6) 0.8515(6) 0.8193(5) 0.0275(17) Uani 1 1 d . . .
H48A H 0.2613 0.7948 0.7826 0.033 Uiso 1 1 calc R . .
C49 C 0.2832(6) 0.9302(7) 0.8727(5) 0.036(2) Uani 1 1 d . . .
H49A H 0.3506 0.9268 0.8719 0.043 Uiso 1 1 calc R . .
C50 C 0.2384(7) 1.0137(7) 0.9272(6) 0.040(2) Uani 1 1 d . . .
H50A H 0.2742 1.0679 0.9638 0.048 Uiso 1 1 calc R . .
C51 C 0.1411(6) 1.0157(6) 0.9264(5) 0.0338(19) Uani 1 1 d . . .
H51A H 0.1098 1.0725 0.9635 0.041 Uiso 1 1 calc R . .
C52 C 0.0861(6) 0.9377(5) 0.8733(5) 0.0265(16) Uani 1 1 d . . .
H52A H 0.0188 0.9418 0.8744 0.032 Uiso 1 1 calc R . .
C53 C -0.0493(5) 0.7534(5) 0.7987(5) 0.0237(16) Uani 1 1 d . . .
C54 C -0.1250(6) 0.8063(6) 0.7914(5) 0.0319(19) Uani 1 1 d . . .
H54A H -0.1190 0.8395 0.7577 0.038 Uiso 1 1 calc R . .
C55 C -0.2081(6) 0.8106(6) 0.8329(5) 0.0347(19) Uani 1 1 d . . .
H55A H -0.2601 0.8451 0.8259 0.042 Uiso 1 1 calc R . .
C56 C -0.2185(6) 0.7658(6) 0.8847(5) 0.0331(19) Uani 1 1 d . . .
H56A H -0.2767 0.7696 0.9130 0.040 Uiso 1 1 calc R . .
C57 C -0.1435(6) 0.7158(6) 0.8945(5) 0.0348(19) Uani 1 1 d . . .
H57A H -0.1492 0.6861 0.9310 0.042 Uiso 1 1 calc R . .
C58 C -0.0593(6) 0.7084(6) 0.8516(5) 0.0304(18) Uani 1 1 d . . .
H58A H -0.0082 0.6727 0.8580 0.037 Uiso 1 1 calc R . .
C59 C 0.2164(6) 0.7959(6) 0.5852(5) 0.0311(18) Uani 1 1 d . . .
C60 C 0.2653(6) 0.8485(7) 0.5524(5) 0.035(2) Uani 1 1 d . . .
H60A H 0.2349 0.9004 0.5482 0.042 Uiso 1 1 calc R . .
C61 C 0.3588(6) 0.8260(8) 0.5252(5) 0.046(2) Uani 1 1 d . . .
H61A H 0.3931 0.8629 0.5037 0.055 Uiso 1 1 calc R . .
C62 C 0.3999(7) 0.7494(8) 0.5303(6) 0.049(3) Uani 1 1 d . . .
H62A H 0.4635 0.7336 0.5120 0.059 Uiso 1 1 calc R . .
C63 C 0.3509(7) 0.6937(8) 0.5616(6) 0.047(2) Uani 1 1 d . . .
H63A H 0.3812 0.6412 0.5647 0.057 Uiso 1 1 calc R . .
C64 C 0.2591(6) 0.7158(6) 0.5876(5) 0.035(2) Uani 1 1 d . . .
H64A H 0.2243 0.6774 0.6071 0.042 Uiso 1 1 calc R . .
C65 C 0.0857(6) 0.9437(6) 0.6811(5) 0.0275(17) Uani 1 1 d . . .
C66 C -0.0054(6) 0.9817(6) 0.7011(5) 0.0333(19) Uani 1 1 d . . .
H66A H -0.0601 0.9438 0.6765 0.040 Uiso 1 1 calc R . .
C67 C -0.0133(7) 1.0772(6) 0.7586(5) 0.038(2) Uani 1 1 d . . .
H67A H -0.0746 1.1048 0.7725 0.046 Uiso 1 1 calc R . .
C68 C 0.0663(7) 1.1337(6) 0.7964(5) 0.040(2) Uani 1 1 d . . .
H68A H 0.0585 1.1989 0.8347 0.048 Uiso 1 1 calc R . .
C69 C 0.1568(7) 1.0952(7) 0.7782(5) 0.037(2) Uani 1 1 d . . .
H69A H 0.2112 1.1324 0.8049 0.045 Uiso 1 1 calc R . .
C70 C 0.1653(6) 1.0008(6) 0.7199(5) 0.0298(18) Uani 1 1 d . . .
H70A H 0.2268 0.9738 0.7056 0.036 Uiso 1 1 calc R . .
C71 C 0.0389(6) 0.7954(6) 0.5107(5) 0.0270(17) Uani 1 1 d . . .
C72 C 0.0394(6) 0.7023(6) 0.4472(5) 0.035(2) Uani 1 1 d . . .
H72A H 0.0641 0.6528 0.4586 0.042 Uiso 1 1 calc R . .
C73 C 0.0045(6) 0.6813(6) 0.3680(5) 0.037(2) Uani 1 1 d . . .
H73A H 0.0049 0.6174 0.3254 0.044 Uiso 1 1 calc R . .
C74 C -0.0310(6) 0.7529(7) 0.3502(6) 0.039(2) Uani 1 1 d . . .
H74A H -0.0551 0.7383 0.2956 0.046 Uiso 1 1 calc R . .
C75 C -0.0313(7) 0.8452(6) 0.4121(5) 0.040(2) Uani 1 1 d . . .
H75A H -0.0550 0.8946 0.4000 0.048 Uiso 1 1 calc R . .
C76 C 0.0033(6) 0.8666(6) 0.4929(5) 0.0329(19) Uani 1 1 d . . .
H76A H 0.0024 0.9305 0.5356 0.039 Uiso 1 1 calc R . .
Cl5 Cl 0.0951(6) 0.4730(6) 0.0492(6) 0.110(3) Uani 0.50 1 d PD A -1
C90 C 0.1785(15) 0.4705(17) -0.0190(13) 0.100(12) Uani 0.50 1 d PD A -1
H90A H 0.1912 0.5350 -0.0141 0.121 Uiso 0.50 1 calc PR A -1
H90B H 0.2384 0.4431 -0.0102 0.121 Uiso 0.50 1 calc PR A -1
Cl6 Cl 0.1299(8) 0.4012(8) -0.1107(7) 0.128(4) Uani 0.50 1 d PD A -1
O1 O 0.5159(15) 0.5157(14) 0.4932(14) 0.094(5) Uani 0.50 1 d PD B -3
C80 C 0.4202(18) 0.4261(17) 0.3700(19) 0.094(5) Uani 0.50 1 d PD B -3
H80A H 0.4085 0.4096 0.3105 0.141 Uiso 0.50 1 calc PR B -3
H80B H 0.3641 0.4576 0.4032 0.141 Uiso 0.50 1 calc PR B -3
H80C H 0.4333 0.3680 0.3763 0.141 Uiso 0.50 1 calc PR B -3
C81 C 0.5038(17) 0.4921(17) 0.4009(15) 0.094(5) Uani 0.50 1 d PD B -3
H81A H 0.4922 0.5507 0.3941 0.113 Uiso 0.50 1 calc PR B -3
H81B H 0.5615 0.4608 0.3690 0.113 Uiso 0.50 1 calc PR B -3
C82 C 0.5968(16) 0.5763(16) 0.5227(16) 0.094(5) Uani 0.50 1 d PD B -3
H82A H 0.5888 0.6307 0.5089 0.113 Uiso 0.50 1 calc PR B -3
H82B H 0.6536 0.5405 0.4925 0.113 Uiso 0.50 1 calc PR B -3
C83 C 0.613(2) 0.6136(18) 0.6148(16) 0.094(5) Uani 0.50 1 d PD B -3
H83A H 0.6695 0.6552 0.6311 0.141 Uiso 0.50 1 calc PR B -3
H83B H 0.6238 0.5603 0.6289 0.141 Uiso 0.50 1 calc PR B -3
H83C H 0.5578 0.6499 0.6454 0.141 Uiso 0.50 1 calc PR B -3


_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
Fe1 C2 2.043(7) . ?
Fe1 Cl2 2.304(2) . ?
Fe1 Cl1 2.407(2) 2_665 ?
Fe1 Cl1 2.494(3) . ?
Fe2 C40 2.055(8) . ?
Fe2 Cl4 2.224(2) . ?
Fe2 Cl3 2.230(2) . ?
Cl1 Fe1 2.407(2) 2_665 ?
P1 C2 1.689(7) . ?
P1 C9 1.820(7) . ?
P1 C15 1.821(8) . ?
P1 C3 1.834(8) . ?
P2 C2 1.712(7) . ?
P2 C27 1.821(7) . ?
P2 C21 1.832(8) . ?
P2 C33 1.839(8) . ?
P3 C40 1.709(7) . ?
P3 C41 1.803(7) . ?
P3 C53 1.809(7) . ?
P3 C47 1.852(9) . ?
P4 C40 1.702(7) . ?
P4 C59 1.811(8) . ?
P4 C65 1.814(8) . ?
P4 C71 1.825(8) . ?
C3 C8 1.381(12) . ?
C3 C4 1.403(11) . ?
C4 C5 1.396(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.362(15) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(14) . ?
C6 H6A 0.9500 . ?
C7 C8 1.396(13) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.394(12) . ?
C9 C10 1.422(11) . ?
C10 C11 1.404(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.374(11) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(11) . ?
C15 C20 1.424(12) . ?
C16 C17 1.413(13) . ?
C16 H16A 0.9500 . ?
C17 C18 1.401(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.376(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(13) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(12) . ?
C21 C26 1.392(11) . ?
C22 C23 1.408(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.358(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.370(14) . ?
C24 H24A 0.9500 . ?
C25 C26 1.400(12) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.403(12) . ?
C27 C32 1.408(12) . ?
C28 C29 1.353(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.395(14) . ?
C30 H30A 0.9500 . ?
C31 C32 1.351(12) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.379(11) . ?
C33 C34 1.386(10) . ?
C34 C35 1.380(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.364(12) . ?
C35 H35A 0.9500 . ?
C36 C37 1.398(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(12) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C41 C42 1.397(12) . ?
C41 C46 1.421(11) . ?
C42 C43 1.388(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.401(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.365(14) . ?
C44 H44A 0.9500 . ?
C45 C46 1.384(11) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.392(11) . ?
C47 C52 1.393(11) . ?
C48 C49 1.394(13) . ?
C48 H48A 0.9500 . ?
C49 C50 1.389(13) . ?
C49 H49A 0.9500 . ?
C50 C51 1.371(13) . ?
C50 H50A 0.9500 . ?
C51 C52 1.396(12) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(11) . ?
C53 C58 1.402(10) . ?
C54 C55 1.369(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.384(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.370(12) . ?
C56 H56A 0.9500 . ?
C57 C58 1.387(11) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.381(11) . ?
C59 C64 1.407(11) . ?
C60 C61 1.395(12) . ?
C60 H60A 0.9500 . ?
C61 C62 1.370(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.401(14) . ?
C62 H62A 0.9500 . ?
C63 C64 1.368(12) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.396(11) . ?
C65 C70 1.404(12) . ?
C66 C67 1.391(12) . ?
C66 H66A 0.9500 . ?
C67 C68 1.398(14) . ?
C67 H67A 0.9500 . ?
C68 C69 1.388(13) . ?
C68 H68A 0.9500 . ?
C69 C70 1.384(12) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C76 1.380(10) . ?
C71 C72 1.392(12) . ?
C72 C73 1.376(12) . ?
C72 H72A 0.9500 . ?
C73 C74 1.385(12) . ?
C73 H73A 0.9500 . ?
C74 C75 1.373(13) . ?
C74 H74A 0.9500 . ?
C75 C76 1.401(12) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
Cl5 C90 1.672(17) . ?
C90 Cl6 1.646(18) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O1 C82 1.423(18) . ?
O1 C81 1.513(18) . ?
C80 C81 1.497(18) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.484(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 Cl2 107.5(2) . . ?
C2 Fe1 Cl1 122.8(2) . 2_665 ?
Cl2 Fe1 Cl1 105.41(9) . 2_665 ?
C2 Fe1 Cl1 112.3(2) . . ?
Cl2 Fe1 Cl1 124.66(9) . . ?
Cl1 Fe1 Cl1 83.73(8) 2_665 . ?
C40 Fe2 Cl4 119.1(2) . . ?
C40 Fe2 Cl3 123.7(2) . . ?
Cl4 Fe2 Cl3 116.31(10) . . ?
Fe1 Cl1 Fe1 96.27(8) 2_665 . ?
C2 P1 C9 111.7(3) . . ?
C2 P1 C15 115.4(4) . . ?
C9 P1 C15 105.5(4) . . ?
C2 P1 C3 114.4(4) . . ?
C9 P1 C3 100.7(3) . . ?
C15 P1 C3 107.7(4) . . ?
C2 P2 C27 117.1(3) . . ?
C2 P2 C21 114.5(4) . . ?
C27 P2 C21 104.0(4) . . ?
C2 P2 C33 112.7(3) . . ?
C27 P2 C33 101.9(3) . . ?
C21 P2 C33 105.2(3) . . ?
C40 P3 C41 114.9(4) . . ?
C40 P3 C53 109.3(4) . . ?
C41 P3 C53 105.6(3) . . ?
C40 P3 C47 116.2(4) . . ?
C41 P3 C47 104.2(4) . . ?
C53 P3 C47 105.8(4) . . ?
C40 P4 C59 118.2(4) . . ?
C40 P4 C65 115.0(3) . . ?
C59 P4 C65 104.2(4) . . ?
C40 P4 C71 108.4(4) . . ?
C59 P4 C71 101.7(3) . . ?
C65 P4 C71 108.2(3) . . ?
P1 C2 P2 121.3(4) . . ?
P1 C2 Fe1 118.6(4) . . ?
P2 C2 Fe1 119.8(4) . . ?
C8 C3 C4 119.6(8) . . ?
C8 C3 P1 119.8(6) . . ?
C4 C3 P1 120.5(7) . . ?
C5 C4 C3 118.4(9) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C6 C5 C4 121.9(9) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 120.0(9) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 119.0(10) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C3 C8 C7 121.1(8) . . ?
C3 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C14 C9 C10 120.8(7) . . ?
C14 C9 P1 116.5(6) . . ?
C10 C9 P1 122.6(6) . . ?
C11 C10 C9 117.6(8) . . ?
C11 C10 H10A 121.2 . . ?
C9 C10 H10A 121.2 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 121.0(8) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 120.3(9) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C9 119.7(8) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
C16 C15 C20 119.6(8) . . ?
C16 C15 P1 121.5(7) . . ?
C20 C15 P1 118.7(6) . . ?
C15 C16 C17 119.2(8) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 121.3(8) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 120.1(9) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C15 120.4(8) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
C22 C21 C26 118.6(7) . . ?
C22 C21 P2 120.4(6) . . ?
C26 C21 P2 120.8(7) . . ?
C21 C22 C23 120.1(8) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.8(10) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 120.1(8) . . ?
C21 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C32 119.2(7) . . ?
C28 C27 P2 118.8(7) . . ?
C32 C27 P2 122.0(6) . . ?
C29 C28 C27 120.0(9) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 119.7(9) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C31 121.3(9) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C30 118.7(9) . . ?
C32 C31 H31A 120.7 . . ?
C30 C31 H31A 120.7 . . ?
C31 C32 C27 121.0(8) . . ?
C31 C32 H32A 119.5 . . ?
C27 C32 H32A 119.5 . . ?
C38 C33 C34 119.0(7) . . ?
C38 C33 P2 119.8(5) . . ?
C34 C33 P2 121.1(6) . . ?
C35 C34 C33 120.1(8) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 122.1(7) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C37 117.5(8) . . ?
C35 C36 H36A 121.3 . . ?
C37 C36 H36A 121.3 . . ?
C38 C37 C36 121.3(8) . . ?
C38 C37 H37A 119.4 . . ?
C36 C37 H37A 119.4 . . ?
C33 C38 C37 119.9(7) . . ?
C33 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
P4 C40 P3 122.7(5) . . ?
P4 C40 Fe2 119.0(4) . . ?
P3 C40 Fe2 116.8(4) . . ?
C42 C41 C46 120.5(7) . . ?
C42 C41 P3 118.7(6) . . ?
C46 C41 P3 120.8(6) . . ?
C43 C42 C41 119.0(7) . . ?
C43 C42 H42A 120.5 . . ?
C41 C42 H42A 120.5 . . ?
C42 C43 C44 119.8(8) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C45 C44 C43 121.2(8) . . ?
C45 C44 H44A 119.4 . . ?
C43 C44 H44A 119.4 . . ?
C44 C45 C46 120.5(8) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 118.9(8) . . ?
C45 C46 H46A 120.6 . . ?
C41 C46 H46A 120.6 . . ?
C48 C47 C52 118.2(8) . . ?
C48 C47 P3 121.1(6) . . ?
C52 C47 P3 120.8(6) . . ?
C47 C48 C49 121.5(8) . . ?
C47 C48 H48A 119.2 . . ?
C49 C48 H48A 119.2 . . ?
C50 C49 C48 120.2(8) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C51 C50 C49 118.1(9) . . ?
C51 C50 H50A 121.0 . . ?
C49 C50 H50A 121.0 . . ?
C50 C51 C52 122.6(8) . . ?
C50 C51 H51A 118.7 . . ?
C52 C51 H51A 118.7 . . ?
C47 C52 C51 119.4(8) . . ?
C47 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C54 C53 C58 118.5(7) . . ?
C54 C53 P3 119.4(5) . . ?
C58 C53 P3 122.0(6) . . ?
C55 C54 C53 119.9(7) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 121.7(8) . . ?
C54 C55 H55A 119.2 . . ?
C56 C55 H55A 119.2 . . ?
C57 C56 C55 119.0(7) . . ?
C57 C56 H56A 120.5 . . ?
C55 C56 H56A 120.5 . . ?
C56 C57 C58 120.4(7) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C57 C58 C53 120.4(7) . . ?
C57 C58 H58A 119.8 . . ?
C53 C58 H58A 119.8 . . ?
C60 C59 C64 120.0(7) . . ?
C60 C59 P4 121.3(6) . . ?
C64 C59 P4 118.1(6) . . ?
C59 C60 C61 120.7(8) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
C62 C61 C60 118.2(9) . . ?
C62 C61 H61A 120.9 . . ?
C60 C61 H61A 120.9 . . ?
C61 C62 C63 122.1(8) . . ?
C61 C62 H62A 118.9 . . ?
C63 C62 H62A 118.9 . . ?
C64 C63 C62 119.3(9) . . ?
C64 C63 H63A 120.4 . . ?
C62 C63 H63A 120.4 . . ?
C63 C64 C59 119.6(8) . . ?
C63 C64 H64A 120.2 . . ?
C59 C64 H64A 120.2 . . ?
C66 C65 C70 120.0(8) . . ?
C66 C65 P4 115.9(7) . . ?
C70 C65 P4 123.8(6) . . ?
C67 C66 C65 117.6(9) . . ?
C67 C66 H66A 121.2 . . ?
C65 C66 H66A 121.2 . . ?
C66 C67 C68 122.0(8) . . ?
C66 C67 H67A 119.0 . . ?
C68 C67 H67A 119.0 . . ?
C69 C68 C67 120.4(8) . . ?
C69 C68 H68A 119.8 . . ?
C67 C68 H68A 119.8 . . ?
C70 C69 C68 118.0(9) . . ?
C70 C69 H69A 121.0 . . ?
C68 C69 H69A 121.0 . . ?
C69 C70 C65 122.0(8) . . ?
C69 C70 H70A 119.0 . . ?
C65 C70 H70A 119.0 . . ?
C76 C71 C72 118.8(7) . . ?
C76 C71 P4 123.5(6) . . ?
C72 C71 P4 117.6(5) . . ?
C73 C72 C71 120.9(8) . . ?
C73 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
C72 C73 C74 120.2(9) . . ?
C72 C73 H73A 119.9 . . ?
C74 C73 H73A 119.9 . . ?
C75 C74 C73 119.6(8) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 C76 120.2(8) . . ?
C74 C75 H75A 119.9 . . ?
C76 C75 H75A 119.9 . . ?
C71 C76 C75 120.3(8) . . ?
C71 C76 H76A 119.9 . . ?
C75 C76 H76A 119.9 . . ?
Cl6 C90 Cl5 102.5(12) . . ?
Cl6 C90 H90A 111.3 . . ?
Cl5 C90 H90A 111.3 . . ?
Cl6 C90 H90B 111.3 . . ?
Cl5 C90 H90B 111.3 . . ?
H90A C90 H90B 109.2 . . ?
C82 O1 C81 106.8(14) . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C80 C81 O1 106.2(16) . . ?
C80 C81 H81A 110.5 . . ?
O1 C81 H81A 110.5 . . ?
C80 C81 H81B 110.5 . . ?
O1 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
O1 C82 C83 113.6(18) . . ?
O1 C82 H82A 108.8 . . ?
C83 C82 H82A 108.8 . . ?
O1 C82 H82B 108.8 . . ?
C83 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 Cl1 Fe1 -123.0(2) . . . 2_665 ?
Cl2 Fe1 Cl1 Fe1 104.42(11) . . . 2_665 ?
Cl1 Fe1 Cl1 Fe1 0.0 2_665 . . 2_665 ?
C9 P1 C2 P2 166.2(5) . . . . ?
C15 P1 C2 P2 45.7(6) . . . . ?
C3 P1 C2 P2 -80.2(6) . . . . ?
C9 P1 C2 Fe1 -6.6(6) . . . . ?
C15 P1 C2 Fe1 -127.1(5) . . . . ?
C3 P1 C2 Fe1 107.0(5) . . . . ?
C27 P2 C2 P1 -6.5(7) . . . . ?
C21 P2 C2 P1 115.6(5) . . . . ?
C33 P2 C2 P1 -124.2(5) . . . . ?
C27 P2 C2 Fe1 166.3(4) . . . . ?
C21 P2 C2 Fe1 -71.6(5) . . . . ?
C33 P2 C2 Fe1 48.6(6) . . . . ?
Cl2 Fe1 C2 P1 65.2(5) . . . . ?
Cl1 Fe1 C2 P1 -172.5(3) 2_665 . . . ?
Cl1 Fe1 C2 P1 -75.4(5) . . . . ?
Cl2 Fe1 C2 P2 -107.7(4) . . . . ?
Cl1 Fe1 C2 P2 14.6(6) 2_665 . . . ?
Cl1 Fe1 C2 P2 111.7(4) . . . . ?
C2 P1 C3 C8 0.0(8) . . . . ?
C9 P1 C3 C8 119.9(7) . . . . ?
C15 P1 C3 C8 -129.8(6) . . . . ?
C2 P1 C3 C4 -176.5(6) . . . . ?
C9 P1 C3 C4 -56.6(7) . . . . ?
C15 P1 C3 C4 53.7(7) . . . . ?
C8 C3 C4 C5 0.8(12) . . . . ?
P1 C3 C4 C5 177.3(6) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C4 C5 C6 C7 -0.9(14) . . . . ?
C5 C6 C7 C8 0.8(13) . . . . ?
C4 C3 C8 C7 -0.9(12) . . . . ?
P1 C3 C8 C7 -177.4(7) . . . . ?
C6 C7 C8 C3 0.0(13) . . . . ?
C2 P1 C9 C14 67.3(7) . . . . ?
C15 P1 C9 C14 -166.5(6) . . . . ?
C3 P1 C9 C14 -54.5(6) . . . . ?
C2 P1 C9 C10 -115.3(7) . . . . ?
C15 P1 C9 C10 10.9(7) . . . . ?
C3 P1 C9 C10 122.9(6) . . . . ?
C14 C9 C10 C11 -3.6(11) . . . . ?
P1 C9 C10 C11 179.1(6) . . . . ?
C9 C10 C11 C12 1.2(12) . . . . ?
C10 C11 C12 C13 1.0(13) . . . . ?
C11 C12 C13 C14 -0.9(14) . . . . ?
C12 C13 C14 C9 -1.5(13) . . . . ?
C10 C9 C14 C13 3.7(12) . . . . ?
P1 C9 C14 C13 -178.8(7) . . . . ?
C2 P1 C15 C16 -120.3(6) . . . . ?
C9 P1 C15 C16 115.8(6) . . . . ?
C3 P1 C15 C16 8.9(7) . . . . ?
C2 P1 C15 C20 56.2(7) . . . . ?
C9 P1 C15 C20 -67.6(6) . . . . ?
C3 P1 C15 C20 -174.6(5) . . . . ?
C20 C15 C16 C17 2.6(10) . . . . ?
P1 C15 C16 C17 179.1(5) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C16 C17 C18 C19 -1.2(12) . . . . ?
C17 C18 C19 C20 0.6(12) . . . . ?
C18 C19 C20 C15 1.5(11) . . . . ?
C16 C15 C20 C19 -3.2(10) . . . . ?
P1 C15 C20 C19 -179.7(6) . . . . ?
C2 P2 C21 C22 26.1(8) . . . . ?
C27 P2 C21 C22 155.1(7) . . . . ?
C33 P2 C21 C22 -98.2(7) . . . . ?
C2 P2 C21 C26 -158.1(6) . . . . ?
C27 P2 C21 C26 -29.1(7) . . . . ?
C33 P2 C21 C26 77.6(7) . . . . ?
C26 C21 C22 C23 -1.9(14) . . . . ?
P2 C21 C22 C23 174.0(8) . . . . ?
C21 C22 C23 C24 1.6(18) . . . . ?
C22 C23 C24 C25 -0.6(19) . . . . ?
C23 C24 C25 C26 -0.1(17) . . . . ?
C22 C21 C26 C25 1.2(12) . . . . ?
P2 C21 C26 C25 -174.7(6) . . . . ?
C24 C25 C26 C21 -0.3(14) . . . . ?
C2 P2 C27 C28 83.0(7) . . . . ?
C21 P2 C27 C28 -44.4(6) . . . . ?
C33 P2 C27 C28 -153.6(6) . . . . ?
C2 P2 C27 C32 -97.8(6) . . . . ?
C21 P2 C27 C32 134.9(6) . . . . ?
C33 P2 C27 C32 25.6(6) . . . . ?
C32 C27 C28 C29 -1.9(11) . . . . ?
P2 C27 C28 C29 177.4(6) . . . . ?
C27 C28 C29 C30 2.5(12) . . . . ?
C28 C29 C30 C31 -1.7(13) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C30 C31 C32 C27 0.2(12) . . . . ?
C28 C27 C32 C31 0.5(11) . . . . ?
P2 C27 C32 C31 -178.7(6) . . . . ?
C2 P2 C33 C38 28.3(8) . . . . ?
C27 P2 C33 C38 -98.0(7) . . . . ?
C21 P2 C33 C38 153.7(7) . . . . ?
C2 P2 C33 C34 -155.9(7) . . . . ?
C27 P2 C33 C34 77.8(7) . . . . ?
C21 P2 C33 C34 -30.5(8) . . . . ?
C38 C33 C34 C35 3.1(13) . . . . ?
P2 C33 C34 C35 -172.7(7) . . . . ?
C33 C34 C35 C36 -3.3(14) . . . . ?
C34 C35 C36 C37 0.9(14) . . . . ?
C35 C36 C37 C38 1.6(14) . . . . ?
C34 C33 C38 C37 -0.7(13) . . . . ?
P2 C33 C38 C37 175.2(7) . . . . ?
C36 C37 C38 C33 -1.7(15) . . . . ?
C59 P4 C40 P3 68.9(6) . . . . ?
C65 P4 C40 P3 -55.0(6) . . . . ?
C71 P4 C40 P3 -176.3(4) . . . . ?
C59 P4 C40 Fe2 -125.1(4) . . . . ?
C65 P4 C40 Fe2 110.9(5) . . . . ?
C71 P4 C40 Fe2 -10.3(5) . . . . ?
C41 P3 C40 P4 -108.4(5) . . . . ?
C53 P3 C40 P4 133.2(5) . . . . ?
C47 P3 C40 P4 13.7(6) . . . . ?
C41 P3 C40 Fe2 85.4(5) . . . . ?
C53 P3 C40 Fe2 -33.0(5) . . . . ?
C47 P3 C40 Fe2 -152.6(4) . . . . ?
Cl4 Fe2 C40 P4 -47.9(5) . . . . ?
Cl3 Fe2 C40 P4 143.7(3) . . . . ?
Cl4 Fe2 C40 P3 118.9(3) . . . . ?
Cl3 Fe2 C40 P3 -49.5(5) . . . . ?
C40 P3 C41 C42 -15.0(8) . . . . ?
C53 P3 C41 C42 105.5(7) . . . . ?
C47 P3 C41 C42 -143.3(7) . . . . ?
C40 P3 C41 C46 164.9(6) . . . . ?
C53 P3 C41 C46 -74.7(7) . . . . ?
C47 P3 C41 C46 36.5(7) . . . . ?
C46 C41 C42 C43 -2.5(12) . . . . ?
P3 C41 C42 C43 177.4(7) . . . . ?
C41 C42 C43 C44 3.7(13) . . . . ?
C42 C43 C44 C45 -2.7(15) . . . . ?
C43 C44 C45 C46 0.5(15) . . . . ?
C44 C45 C46 C41 0.7(13) . . . . ?
C42 C41 C46 C45 0.3(12) . . . . ?
P3 C41 C46 C45 -179.6(6) . . . . ?
C40 P3 C47 C48 -89.4(7) . . . . ?
C41 P3 C47 C48 38.1(7) . . . . ?
C53 P3 C47 C48 149.2(6) . . . . ?
C40 P3 C47 C52 88.7(6) . . . . ?
C41 P3 C47 C52 -143.8(6) . . . . ?
C53 P3 C47 C52 -32.8(6) . . . . ?
C52 C47 C48 C49 -0.1(11) . . . . ?
P3 C47 C48 C49 178.0(6) . . . . ?
C47 C48 C49 C50 0.2(12) . . . . ?
C48 C49 C50 C51 0.0(12) . . . . ?
C49 C50 C51 C52 -0.2(12) . . . . ?
C48 C47 C52 C51 0.0(10) . . . . ?
P3 C47 C52 C51 -178.2(5) . . . . ?
C50 C51 C52 C47 0.2(11) . . . . ?
C40 P3 C53 C54 -38.3(8) . . . . ?
C41 P3 C53 C54 -162.3(7) . . . . ?
C47 P3 C53 C54 87.6(7) . . . . ?
C40 P3 C53 C58 145.4(7) . . . . ?
C41 P3 C53 C58 21.3(8) . . . . ?
C47 P3 C53 C58 -88.8(7) . . . . ?
C58 C53 C54 C55 -2.5(13) . . . . ?
P3 C53 C54 C55 -179.0(7) . . . . ?
C53 C54 C55 C56 2.1(14) . . . . ?
C54 C55 C56 C57 -0.1(14) . . . . ?
C55 C56 C57 C58 -1.5(14) . . . . ?
C56 C57 C58 C53 1.1(13) . . . . ?
C54 C53 C58 C57 0.9(13) . . . . ?
P3 C53 C58 C57 177.3(7) . . . . ?
C40 P4 C59 C60 177.6(7) . . . . ?
C65 P4 C59 C60 -53.2(8) . . . . ?
C71 P4 C59 C60 59.2(8) . . . . ?
C40 P4 C59 C64 6.3(8) . . . . ?
C65 P4 C59 C64 135.5(7) . . . . ?
C71 P4 C59 C64 -112.1(7) . . . . ?
C64 C59 C60 C61 -3.3(13) . . . . ?
P4 C59 C60 C61 -174.4(7) . . . . ?
C59 C60 C61 C62 1.4(14) . . . . ?
C60 C61 C62 C63 0.1(14) . . . . ?
C61 C62 C63 C64 0.3(15) . . . . ?
C62 C63 C64 C59 -2.2(14) . . . . ?
C60 C59 C64 C63 3.7(13) . . . . ?
P4 C59 C64 C63 175.1(7) . . . . ?
C40 P4 C65 C66 -58.2(6) . . . . ?
C59 P4 C65 C66 170.8(5) . . . . ?
C71 P4 C65 C66 63.1(6) . . . . ?
C40 P4 C65 C70 115.7(6) . . . . ?
C59 P4 C65 C70 -15.3(7) . . . . ?
C71 P4 C65 C70 -123.0(6) . . . . ?
C70 C65 C66 C67 1.4(10) . . . . ?
P4 C65 C66 C67 175.6(5) . . . . ?
C65 C66 C67 C68 -0.9(11) . . . . ?
C66 C67 C68 C69 -0.9(12) . . . . ?
C67 C68 C69 C70 2.1(11) . . . . ?
C68 C69 C70 C65 -1.6(11) . . . . ?
C66 C65 C70 C69 -0.2(10) . . . . ?
P4 C65 C70 C69 -173.9(6) . . . . ?
C40 P4 C71 C76 126.6(7) . . . . ?
C59 P4 C71 C76 -108.1(7) . . . . ?
C65 P4 C71 C76 1.3(8) . . . . ?
C40 P4 C71 C72 -56.9(7) . . . . ?
C59 P4 C71 C72 68.4(7) . . . . ?
C65 P4 C71 C72 177.8(6) . . . . ?
C76 C71 C72 C73 -0.5(12) . . . . ?
P4 C71 C72 C73 -177.1(7) . . . . ?
C71 C72 C73 C74 0.5(13) . . . . ?
C72 C73 C74 C75 0.0(14) . . . . ?
C73 C74 C75 C76 -0.6(14) . . . . ?
C72 C71 C76 C75 -0.1(12) . . . . ?
P4 C71 C76 C75 176.3(7) . . . . ?
C74 C75 C76 C71 0.7(13) . . . . ?
C82 O1 C81 C80 178.4(16) . . . . ?
C81 O1 C82 C83 174.6(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_cp070_0m
_database_code_depnum_ccdc_archive 'CCDC 1502131'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H60 Cl4 Fe2 P4'
_chemical_formula_weight         1326.60

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'
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                   11.3479(10)
_cell_length_b                   16.1979(15)
_cell_length_c                   17.6503(17)
_cell_angle_alpha                79.585(4)
_cell_angle_beta                 88.787(4)
_cell_angle_gamma                86.895(4)
_cell_volume                     3186.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67951
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14519
_reflns_number_gt                12286
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0303P)²+1.6345P] 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         14519
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Fe1 Fe 0.09318(2) 0.54235(2) 0.05588(2) 0.01644(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24649(3) 0.45711(2) 0.11210(2) 0.02937(9) Uani 1 1 d . . . . .
Cl8 Cl 0.09114(3) 0.52576(2) -0.07584(2) 0.02167(8) Uani 1 1 d . . . . .
P6 P -0.01535(3) 0.69442(2) 0.13651(2) 0.01312(7) Uani 1 1 d . . . . .
P9 P 0.12874(3) 0.73960(2) -0.00679(2) 0.01260(7) Uani 1 1 d . . . . .
C1 C 0.09611(13) 0.89555(9) 0.03778(8) 0.0207(3) Uani 1 1 d . . . . .
H1A H 0.0164 0.8896 0.0301 0.025 Uiso 1 1 calc R U . . .
C2 C 0.04249(12) 0.76089(8) 0.19851(8) 0.0155(3) Uani 1 1 d . . . . .
C5 C 0.07972(11) 0.66779(8) 0.06812(7) 0.0135(3) Uani 1 1 d . . . . .
C9 C -0.03000(13) 0.79911(10) 0.24853(9) 0.0233(3) Uani 1 1 d . . . . .
H9A H -0.1101 0.7893 0.2521 0.028 Uiso 1 1 calc R U . . .
C11 C 0.16357(12) 0.77164(9) 0.19812(8) 0.0181(3) Uani 1 1 d . . . . .
H11A H 0.2138 0.7430 0.1683 0.022 Uiso 1 1 calc R U . . .
C12 C -0.15608(12) 0.74361(9) 0.09902(8) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.33820(12) 0.64284(9) -0.00747(9) 0.0207(3) Uani 1 1 d . . . . .
H20A H 0.3255 0.6276 0.0453 0.025 Uiso 1 1 calc R U . . .
C24 C 0.27617(14) 0.71814(12) -0.13110(9) 0.0321(4) Uani 1 1 d . . . . .
H24A H 0.2216 0.7534 -0.1617 0.038 Uiso 1 1 calc R U . . .
C29 C 0.03460(13) 0.85783(9) -0.13086(8) 0.0199(3) Uani 1 1 d . . . . .
H29A H 0.0946 0.8919 -0.1224 0.024 Uiso 1 1 calc R U . . .
C30 C 0.04218(13) 0.54474(9) 0.23259(8) 0.0201(3) Uani 1 1 d . . . . .
H30A H 0.1194 0.5572 0.2181 0.024 Uiso 1 1 calc R U . . .
C31 C 0.29929(13) 0.84681(9) 0.02945(9) 0.0218(3) Uani 1 1 d . . . . .
H31A H 0.3562 0.8082 0.0161 0.026 Uiso 1 1 calc R U . . .
C32 C 0.20934(13) 0.82490(9) 0.24202(8) 0.0226(3) Uani 1 1 d . . . . .
H32A H 0.2900 0.8326 0.2406 0.027 Uiso 1 1 calc R U . . .
C33 C 0.25593(12) 0.69607(9) -0.05244(8) 0.0165(3) Uani 1 1 d . . . . .
C34 C -0.22148(13) 0.69633(10) 0.05752(9) 0.0243(3) Uani 1 1 d . . . . .
H34A H -0.1974 0.6409 0.0559 0.029 Uiso 1 1 calc R U . . .
C35 C -0.19507(13) 0.82606(10) 0.10207(9) 0.0235(3) Uani 1 1 d . . . . .
H35A H -0.1527 0.8581 0.1297 0.028 Uiso 1 1 calc R U . . .
C37 C -0.04524(14) 0.88559(10) -0.18965(9) 0.0240(3) Uani 1 1 d . . . . .
H37A H -0.0386 0.9382 -0.2204 0.029 Uiso 1 1 calc R U . . .
C43 C 0.01667(15) 0.85176(10) 0.29293(9) 0.0282(4) Uani 1 1 d . . . . .
H43A H -0.0322 0.8770 0.3261 0.034 Uiso 1 1 calc R U . . .
C46 C -0.06373(13) 0.72819(9) -0.09861(8) 0.0205(3) Uani 1 1 d . . . . .
H46A H -0.0700 0.6751 -0.0686 0.025 Uiso 1 1 calc R U . . .
C47 C 0.13587(14) 0.86665(10) 0.28791(9) 0.0255(3) Uani 1 1 d . . . . .
H47A H 0.1664 0.9045 0.3152 0.031 Uiso 1 1 calc R U . . .
C62 C 0.24969(16) 0.97353(10) 0.07904(10) 0.0299(4) Uani 1 1 d . . . . .
H62A H 0.2728 1.0188 0.0999 0.036 Uiso 1 1 calc R U . . .
C63 C -0.14358(14) 0.75653(11) -0.15778(9) 0.0280(3) Uani 1 1 d . . . . .
H63A H -0.2030 0.7224 -0.1670 0.034 Uiso 1 1 calc R U . . .
C65 C 0.02519(12) 0.77893(9) -0.08429(8) 0.0152(3) Uani 1 1 d . . . . .
C70 C -0.16635(13) 0.58244(10) 0.22760(9) 0.0228(3) Uani 1 1 d . . . . .
H70A H -0.2288 0.6201 0.2099 0.027 Uiso 1 1 calc R U . . .
C76 C -0.05108(12) 0.60043(9) 0.20397(8) 0.0161(3) Uani 1 1 d . . . . .
C86 C 0.33351(15) 0.91563(10) 0.05942(10) 0.0286(4) Uani 1 1 d . . . . .
H86A H 0.4131 0.9226 0.0663 0.034 Uiso 1 1 calc R U . . .
C89 C 0.13096(15) 0.96406(9) 0.06753(9) 0.0272(3) Uani 1 1 d . . . . .
H89A H 0.0747 1.0036 0.0797 0.033 Uiso 1 1 calc R U . . .
C90 C 0.45873(15) 0.63502(13) -0.11976(11) 0.0392(4) Uani 1 1 d . . . . .
H90A H 0.5264 0.6147 -0.1424 0.047 Uiso 1 1 calc R U . . .
C94 C -0.09503(16) 0.45226(10) 0.30497(10) 0.0323(4) Uani 1 1 d . . . . .
H94A H -0.1100 0.4024 0.3382 0.039 Uiso 1 1 calc R U . . .
C105 C 0.17971(12) 0.83555(8) 0.01929(8) 0.0163(3) Uani 1 1 d . . . . .
C107 C -0.18744(15) 0.50806(11) 0.27778(10) 0.0314(4) Uani 1 1 d . . . . .
H10A H -0.2644 0.4957 0.2932 0.038 Uiso 1 1 calc R U . . .
C108 C -0.35940(14) 0.81391(12) 0.02193(10) 0.0348(4) Uani 1 1 d . . . . .
H10B H -0.4267 0.8377 -0.0044 0.042 Uiso 1 1 calc R U . . .
C110 C 0.01972(15) 0.47050(10) 0.28279(9) 0.0267(3) Uani 1 1 d . . . . .
H11B H 0.0819 0.4331 0.3015 0.032 Uiso 1 1 calc R U . . .
C114 C -0.29710(14) 0.86057(11) 0.06399(10) 0.0323(4) Uani 1 1 d . . . . .
H11C H -0.3235 0.9153 0.0669 0.039 Uiso 1 1 calc R U . . .
C116 C -0.13477(14) 0.83529(11) -0.20278(9) 0.0278(3) Uani 1 1 d . . . . .
H11D H -0.1888 0.8544 -0.2417 0.033 Uiso 1 1 calc R U . . .
C121 C 0.43935(13) 0.61244(10) -0.04149(10) 0.0281(4) Uani 1 1 d . . . . .
H12A H 0.4940 0.5768 -0.0114 0.034 Uiso 1 1 calc R U . . .
C132 C -0.32218(14) 0.73216(12) 0.01881(10) 0.0322(4) Uani 1 1 d . . . . .
H13A H -0.3647 0.7009 -0.0094 0.039 Uiso 1 1 calc R U . . .
C142 C 0.37776(16) 0.68773(15) -0.16427(11) 0.0484(5) Uani 1 1 d . . . . .
H14A H 0.3912 0.7031 -0.2170 0.058 Uiso 1 1 calc R U . . .
Fe4 Fe 0.58323(2) 0.04662(2) 0.55938(2) 0.01611(5) Uani 1 1 d . . . . .
Cl4 Cl 0.72824(3) -0.03952(2) 0.62588(2) 0.02577(8) Uani 1 1 d . . . . .
Cl13 Cl 0.60138(3) 0.02057(2) 0.43019(2) 0.01983(7) Uani 1 1 d . . . . .
P4 P 0.45020(3) 0.19710(2) 0.62946(2) 0.01335(7) Uani 1 1 d . . . . .
P8 P 0.61323(3) 0.24429(2) 0.49579(2) 0.01242(7) Uani 1 1 d . . . . .
C4 C 0.31006(12) 0.23162(9) 0.58225(8) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.43781(13) 0.35727(9) 0.41893(8) 0.0209(3) Uani 1 1 d . . . . .
H6A H 0.4500 0.3910 0.4551 0.025 Uiso 1 1 calc R U . . .
C7 C 0.56358(11) 0.17310(8) 0.57113(8) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.47283(12) 0.27754(9) 0.68757(8) 0.0165(3) Uani 1 1 d . . . . .
C10 C 0.48337(12) 0.23147(9) 0.36719(8) 0.0194(3) Uani 1 1 d . . . . .
H10C H 0.5267 0.1809 0.3685 0.023 Uiso 1 1 calc R U . . .
C13 C 0.47831(13) 0.36162(9) 0.65222(9) 0.0226(3) Uani 1 1 d . . . . .
H13B H 0.4653 0.3769 0.5996 0.027 Uiso 1 1 calc R U . . .
C18 C 0.73910(12) 0.19975(9) 0.44909(8) 0.0156(3) Uani 1 1 d . . . . .
C23 C 0.50292(14) 0.42265(10) 0.69452(10) 0.0294(4) Uani 1 1 d . . . . .
H23A H 0.5065 0.4784 0.6700 0.035 Uiso 1 1 calc R U . . .
C27 C 0.94465(14) 0.13906(12) 0.38441(10) 0.0337(4) Uani 1 1 d . . . . .
H27A H 1.0120 0.1175 0.3624 0.040 Uiso 1 1 calc R U . . .
C38 C 0.28041(13) 0.19632(9) 0.51896(9) 0.0213(3) Uani 1 1 d . . . . .
H38A H 0.3321 0.1568 0.5019 0.026 Uiso 1 1 calc R U . . .
C39 C 0.42010(12) 0.10363(8) 0.69956(8) 0.0168(3) Uani 1 1 d . . . . .
C40 C 0.68092(12) 0.33607(8) 0.51952(8) 0.0156(3) Uani 1 1 d . . . . .
C44 C 0.28204(16) 0.00945(11) 0.76995(11) 0.0377(4) Uani 1 1 d . . . . .
H44A H 0.2046 -0.0048 0.7817 0.045 Uiso 1 1 calc R U . . .
C45 C 0.39581(13) 0.25562(10) 0.31268(9) 0.0245(3) Uani 1 1 d . . . . .
H45A H 0.3808 0.2210 0.2777 0.029 Uiso 1 1 calc R U . . .
C48 C 0.48947(13) 0.25710(10) 0.76696(9) 0.0228(3) Uani 1 1 d . . . . .
H48A H 0.4840 0.2017 0.7920 0.027 Uiso 1 1 calc R U . . .
C53 C 0.12497(14) 0.31361(10) 0.56923(11) 0.0305(4) Uani 1 1 d . . . . .
H53A H 0.0728 0.3530 0.5860 0.037 Uiso 1 1 calc R U . . .
C55 C 0.76186(15) 0.47241(10) 0.48428(10) 0.0312(4) Uani 1 1 d . . . . .
H55A H 0.7685 0.5222 0.4492 0.037 Uiso 1 1 calc R U . . .
C56 C 0.35096(13) 0.38093(10) 0.36368(9) 0.0258(3) Uani 1 1 d . . . . .
H56A H 0.3060 0.4309 0.3627 0.031 Uiso 1 1 calc R U . . .
C57 C 0.33093(14) 0.33067(10) 0.31010(9) 0.0266(3) Uani 1 1 d . . . . .
H57A H 0.2740 0.3474 0.2725 0.032 Uiso 1 1 calc R U . . .
C60 C 0.30442(14) 0.08187(10) 0.71759(9) 0.0261(3) Uani 1 1 d . . . . .
H60A H 0.2419 0.1160 0.6944 0.031 Uiso 1 1 calc R U . . .
C64 C 0.23128(13) 0.29030(9) 0.60733(9) 0.0227(3) Uani 1 1 d . . . . .
H64A H 0.2497 0.3140 0.6496 0.027 Uiso 1 1 calc R U . . .
C66 C 0.73929(13) 0.32525(9) 0.58945(8) 0.0202(3) Uani 1 1 d . . . . .
H66A H 0.7314 0.2761 0.6253 0.024 Uiso 1 1 calc R U . . .
C74 C 0.81590(12) 0.14195(9) 0.49361(9) 0.0210(3) Uani 1 1 d . . . . .
H74A H 0.7988 0.1235 0.5455 0.025 Uiso 1 1 calc R U . . .
C80 C 0.69292(14) 0.41028(9) 0.46685(9) 0.0243(3) Uani 1 1 d . . . . .
H80A H 0.6546 0.4183 0.4198 0.029 Uiso 1 1 calc R U . . .
C85 C 0.50661(12) 0.28307(9) 0.42026(8) 0.0153(3) Uani 1 1 d . . . . .
C96 C 0.82083(14) 0.46065(10) 0.55367(10) 0.0291(4) Uani 1 1 d . . . . .
H96A H 0.8680 0.5020 0.5648 0.035 Uiso 1 1 calc R U . . .
C100 C 0.51311(14) 0.05185(9) 0.73467(8) 0.0226(3) Uani 1 1 d . . . . .
H10D H 0.5907 0.0658 0.7231 0.027 Uiso 1 1 calc R U . . .
C101 C 0.51423(15) 0.31888(11) 0.80907(10) 0.0313(4) Uani 1 1 d . . . . .
H10E H 0.5255 0.3044 0.8619 0.038 Uiso 1 1 calc R U . . .
C106 C 0.17447(14) 0.21990(11) 0.48142(10) 0.0294(4) Uani 1 1 d . . . . .
H10F H 0.1555 0.1964 0.4392 0.035 Uiso 1 1 calc R U . . .
C111 C 0.80918(14) 0.38722(10) 0.60609(9) 0.0267(3) Uani 1 1 d . . . . .
H11E H 0.8483 0.3792 0.6528 0.032 Uiso 1 1 calc R U . . .
C117 C 0.87094(15) 0.19863(13) 0.34045(10) 0.0373(4) Uani 1 1 d . . . . .
H11F H 0.8901 0.2184 0.2891 0.045 Uiso 1 1 calc R U . . .
C122 C 0.48993(16) -0.02075(10) 0.78710(10) 0.0321(4) Uani 1 1 d . . . . .
H12B H 0.5520 -0.0554 0.8103 0.039 Uiso 1 1 calc R U . . .
C123 C 0.76840(13) 0.22933(11) 0.37223(9) 0.0266(3) Uani 1 1 d . . . . .
H12C H 0.7193 0.2696 0.3423 0.032 Uiso 1 1 calc R U . . .
C126 C 0.09686(14) 0.27835(11) 0.50671(11) 0.0330(4) Uani 1 1 d . . . . .
H12D H 0.0257 0.2939 0.4816 0.040 Uiso 1 1 calc R U . . .
C128 C 0.37432(18) -0.04151(11) 0.80472(11) 0.0396(4) Uani 1 1 d . . . . .
H12E H 0.3590 -0.0898 0.8400 0.047 Uiso 1 1 calc R U . . .
C130 C 0.91819(14) 0.11158(10) 0.46099(10) 0.0291(4) Uani 1 1 d . . . . .
H13C H 0.9690 0.0726 0.4910 0.035 Uiso 1 1 calc R U . . .
C138 C 0.52215(15) 0.40145(11) 0.77288(11) 0.0333(4) Uani 1 1 d . . . . .
H13D H 0.5402 0.4424 0.8009 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C5 2.0791(13) . ?
Fe1 Cl1 2.2880(4) . ?
Fe1 Cl8 2.3888(5) . ?
Fe1 Cl8 2.4072(4) 2_565 ?
Cl8 Fe1 2.4072(4) 2_565 ?
P6 C5 1.6999(13) . ?
P6 C76 1.8142(14) . ?
P6 C2 1.8222(13) . ?
P6 C12 1.8275(14) . ?
P9 C5 1.7011(14) . ?
P9 C33 1.8099(14) . ?
P9 C105 1.8246(14) . ?
P9 C65 1.8248(14) . ?
C1 C89 1.390(2) . ?
C1 C105 1.397(2) . ?
C1 H1A 0.9300 . ?
C2 C11 1.3940(19) . ?
C2 C9 1.397(2) . ?
C9 C43 1.389(2) . ?
C9 H9A 0.9300 . ?
C11 C32 1.386(2) . ?
C11 H11A 0.9300 . ?
C12 C35 1.394(2) . ?
C12 C34 1.400(2) . ?
C20 C121 1.392(2) . ?
C20 C33 1.393(2) . ?
C20 H20A 0.9300 . ?
C24 C33 1.387(2) . ?
C24 C142 1.389(2) . ?
C24 H24A 0.9300 . ?
C29 C37 1.388(2) . ?
C29 C65 1.397(2) . ?
C29 H29A 0.9300 . ?
C30 C110 1.391(2) . ?
C30 C76 1.394(2) . ?
C30 H30A 0.9300 . ?
C31 C86 1.394(2) . ?
C31 C105 1.3985(19) . ?
C31 H31A 0.9300 . ?
C32 C47 1.384(2) . ?
C32 H32A 0.9300 . ?
C34 C132 1.388(2) . ?
C34 H34A 0.9300 . ?
C35 C114 1.390(2) . ?
C35 H35A 0.9300 . ?
C37 C116 1.385(2) . ?
C37 H37A 0.9300 . ?
C43 C47 1.385(2) . ?
C43 H43A 0.9300 . ?
C46 C65 1.391(2) . ?
C46 C63 1.394(2) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C62 C86 1.382(2) . ?
C62 C89 1.388(2) . ?
C62 H62A 0.9300 . ?
C63 C116 1.383(2) . ?
C63 H63A 0.9300 . ?
C70 C107 1.389(2) . ?
C70 C76 1.394(2) . ?
C70 H70A 0.9300 . ?
C86 H86A 0.9300 . ?
C89 H89A 0.9300 . ?
C90 C142 1.376(3) . ?
C90 C121 1.380(3) . ?
C90 H90A 0.9300 . ?
C94 C107 1.382(2) . ?
C94 C110 1.384(2) . ?
C94 H94A 0.9300 . ?
C107 H10A 0.9300 . ?
C108 C132 1.378(3) . ?
C108 C114 1.380(3) . ?
C108 H10B 0.9300 . ?
C110 H11B 0.9300 . ?
C114 H11C 0.9300 . ?
C116 H11D 0.9300 . ?
C121 H12A 0.9300 . ?
C132 H13A 0.9300 . ?
C142 H14A 0.9300 . ?
Fe4 C7 2.0958(13) . ?
Fe4 Cl4 2.2963(4) . ?
Fe4 Cl13 2.3956(4) . ?
Fe4 Cl13 2.4012(4) 2_656 ?
Cl13 Fe4 2.4011(4) 2_656 ?
P4 C7 1.7032(13) . ?
P4 C39 1.8167(14) . ?
P4 C4 1.8242(14) . ?
P4 C8 1.8292(14) . ?
P8 C7 1.7028(13) . ?
P8 C18 1.8149(14) . ?
P8 C85 1.8219(14) . ?
P8 C40 1.8270(14) . ?
C4 C64 1.394(2) . ?
C4 C38 1.398(2) . ?
C6 C56 1.391(2) . ?
C6 C85 1.394(2) . ?
C6 H6A 0.9300 . ?
C8 C48 1.395(2) . ?
C8 C13 1.396(2) . ?
C10 C45 1.389(2) . ?
C10 C85 1.4011(19) . ?
C10 H10C 0.9300 . ?
C13 C23 1.385(2) . ?
C13 H13B 0.9300 . ?
C18 C74 1.389(2) . ?
C18 C123 1.394(2) . ?
C23 C138 1.382(3) . ?
C23 H23A 0.9300 . ?
C27 C130 1.377(3) . ?
C27 C117 1.379(3) . ?
C27 H27A 0.9300 . ?
C38 C106 1.387(2) . ?
C38 H38A 0.9300 . ?
C39 C60 1.393(2) . ?
C39 C100 1.395(2) . ?
C40 C80 1.391(2) . ?
C40 C66 1.392(2) . ?
C44 C128 1.380(3) . ?
C44 C60 1.387(2) . ?
C44 H44A 0.9300 . ?
C45 C57 1.381(2) . ?
C45 H45A 0.9300 . ?
C48 C101 1.393(2) . ?
C48 H48A 0.9300 . ?
C53 C126 1.381(3) . ?
C53 C64 1.394(2) . ?
C53 H53A 0.9300 . ?
C55 C96 1.386(2) . ?
C55 C80 1.388(2) . ?
C55 H55A 0.9300 . ?
C56 C57 1.384(2) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C60 H60A 0.9300 . ?
C64 H64A 0.9300 . ?
C66 C111 1.388(2) . ?
C66 H66A 0.9300 . ?
C74 C130 1.390(2) . ?
C74 H74A 0.9300 . ?
C80 H80A 0.9300 . ?
C96 C111 1.379(2) . ?
C96 H96A 0.9300 . ?
C100 C122 1.392(2) . ?
C100 H10D 0.9300 . ?
C101 C138 1.381(2) . ?
C101 H10E 0.9300 . ?
C106 C126 1.385(2) . ?
C106 H10F 0.9300 . ?
C111 H11E 0.9300 . ?
C117 C123 1.388(2) . ?
C117 H11F 0.9300 . ?
C122 C128 1.387(3) . ?
C122 H12B 0.9300 . ?
C123 H12C 0.9300 . ?
C126 H12D 0.9300 . ?
C128 H12E 0.9300 . ?
C130 H13C 0.9300 . ?
C138 H13D 0.9300 . ?

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
C5 Fe1 Cl1 119.45(4) . . ?
C5 Fe1 Cl8 112.52(4) . . ?
Cl1 Fe1 Cl8 106.520(17) . . ?
C5 Fe1 Cl8 113.45(4) . 2_565 ?
Cl1 Fe1 Cl8 111.631(17) . 2_565 ?
Cl8 Fe1 Cl8 88.934(14) . 2_565 ?
Fe1 Cl8 Fe1 91.064(14) . 2_565 ?
C5 P6 C76 109.32(6) . . ?
C5 P6 C2 115.67(6) . . ?
C76 P6 C2 102.98(6) . . ?
C5 P6 C12 114.34(6) . . ?
C76 P6 C12 106.12(6) . . ?
C2 P6 C12 107.42(6) . . ?
C5 P9 C33 110.28(7) . . ?
C5 P9 C105 115.14(6) . . ?
C33 P9 C105 104.26(6) . . ?
C5 P9 C65 117.18(6) . . ?
C33 P9 C65 105.61(6) . . ?
C105 P9 C65 103.16(6) . . ?
C89 C1 C105 120.59(14) . . ?
C89 C1 H1A 119.7 . . ?
C105 C1 H1A 119.7 . . ?
C11 C2 C9 118.78(13) . . ?
C11 C2 P6 119.03(10) . . ?
C9 C2 P6 122.15(11) . . ?
P6 C5 P9 122.51(8) . . ?
P6 C5 Fe1 117.49(7) . . ?
P9 C5 Fe1 117.10(7) . . ?
C43 C9 C2 120.47(14) . . ?
C43 C9 H9A 119.8 . . ?
C2 C9 H9A 119.8 . . ?
C32 C11 C2 120.24(13) . . ?
C32 C11 H11A 119.9 . . ?
C2 C11 H11A 119.9 . . ?
C35 C12 C34 119.04(13) . . ?
C35 C12 P6 124.77(11) . . ?
C34 C12 P6 115.84(11) . . ?
C121 C20 C33 120.06(14) . . ?
C121 C20 H20A 120.0 . . ?
C33 C20 H20A 120.0 . . ?
C33 C24 C142 120.12(16) . . ?
C33 C24 H24A 119.9 . . ?
C142 C24 H24A 119.9 . . ?
C37 C29 C65 120.28(14) . . ?
C37 C29 H29A 119.9 . . ?
C65 C29 H29A 119.9 . . ?
C110 C30 C76 119.98(14) . . ?
C110 C30 H30A 120.0 . . ?
C76 C30 H30A 120.0 . . ?
C86 C31 C105 120.23(14) . . ?
C86 C31 H31A 119.9 . . ?
C105 C31 H31A 119.9 . . ?
C47 C32 C11 120.51(14) . . ?
C47 C32 H32A 119.7 . . ?
C11 C32 H32A 119.7 . . ?
C24 C33 C20 119.25(13) . . ?
C24 C33 P9 121.08(11) . . ?
C20 C33 P9 119.60(11) . . ?
C132 C34 C12 120.08(15) . . ?
C132 C34 H34A 120.0 . . ?
C12 C34 H34A 120.0 . . ?
C114 C35 C12 120.17(15) . . ?
C114 C35 H35A 119.9 . . ?
C12 C35 H35A 119.9 . . ?
C116 C37 C29 120.32(14) . . ?
C116 C37 H37A 119.8 . . ?
C29 C37 H37A 119.8 . . ?
C47 C43 C9 120.07(14) . . ?
C47 C43 H43A 120.0 . . ?
C9 C43 H43A 120.0 . . ?
C65 C46 C63 120.27(14) . . ?
C65 C46 H46A 119.9 . . ?
C63 C46 H46A 119.9 . . ?
C32 C47 C43 119.64(14) . . ?
C32 C47 H47A 120.2 . . ?
C43 C47 H47A 120.2 . . ?
C86 C62 C89 119.93(14) . . ?
C86 C62 H62A 120.0 . . ?
C89 C62 H62A 120.0 . . ?
C116 C63 C46 120.23(15) . . ?
C116 C63 H63A 119.9 . . ?
C46 C63 H63A 119.9 . . ?
C46 C65 C29 119.09(13) . . ?
C46 C65 P9 119.13(11) . . ?
C29 C65 P9 121.76(11) . . ?
C107 C70 C76 119.65(14) . . ?
C107 C70 H70A 120.2 . . ?
C76 C70 H70A 120.2 . . ?
C30 C76 C70 119.70(13) . . ?
C30 C76 P6 117.49(11) . . ?
C70 C76 P6 122.81(11) . . ?
C62 C86 C31 120.34(15) . . ?
C62 C86 H86A 119.8 . . ?
C31 C86 H86A 119.8 . . ?
C62 C89 C1 120.07(15) . . ?
C62 C89 H89A 120.0 . . ?
C1 C89 H89A 120.0 . . ?
C142 C90 C121 119.87(15) . . ?
C142 C90 H90A 120.1 . . ?
C121 C90 H90A 120.1 . . ?
C107 C94 C110 120.07(15) . . ?
C107 C94 H94A 120.0 . . ?
C110 C94 H94A 120.0 . . ?
C1 C105 C31 118.81(13) . . ?
C1 C105 P9 118.83(11) . . ?
C31 C105 P9 121.99(11) . . ?
C94 C107 C70 120.51(15) . . ?
C94 C107 H10A 119.7 . . ?
C70 C107 H10A 119.7 . . ?
C132 C108 C114 120.17(15) . . ?
C132 C108 H10B 119.9 . . ?
C114 C108 H10B 119.9 . . ?
C94 C110 C30 120.06(15) . . ?
C94 C110 H11B 120.0 . . ?
C30 C110 H11B 120.0 . . ?
C108 C114 C35 120.24(16) . . ?
C108 C114 H11C 119.9 . . ?
C35 C114 H11C 119.9 . . ?
C63 C116 C37 119.79(14) . . ?
C63 C116 H11D 120.1 . . ?
C37 C116 H11D 120.1 . . ?
C90 C121 C20 120.18(15) . . ?
C90 C121 H12A 119.9 . . ?
C20 C121 H12A 119.9 . . ?
C108 C132 C34 120.29(16) . . ?
C108 C132 H13A 119.9 . . ?
C34 C132 H13A 119.9 . . ?
C90 C142 C24 120.51(17) . . ?
C90 C142 H14A 119.7 . . ?
C24 C142 H14A 119.7 . . ?
C7 Fe4 Cl4 119.89(4) . . ?
C7 Fe4 Cl13 116.04(4) . . ?
Cl4 Fe4 Cl13 104.642(16) . . ?
C7 Fe4 Cl13 112.51(4) . 2_656 ?
Cl4 Fe4 Cl13 110.985(16) . 2_656 ?
Cl13 Fe4 Cl13 88.205(14) . 2_656 ?
Fe4 Cl13 Fe4 91.792(14) . 2_656 ?
C7 P4 C39 108.60(6) . . ?
C7 P4 C4 116.09(7) . . ?
C39 P4 C4 105.70(6) . . ?
C7 P4 C8 117.51(6) . . ?
C39 P4 C8 104.41(6) . . ?
C4 P4 C8 103.35(6) . . ?
C7 P8 C18 110.61(6) . . ?
C7 P8 C85 115.76(6) . . ?
C18 P8 C85 106.26(6) . . ?
C7 P8 C40 116.68(6) . . ?
C18 P8 C40 98.89(6) . . ?
C85 P8 C40 106.91(6) . . ?
C64 C4 C38 119.06(13) . . ?
C64 C4 P4 122.82(11) . . ?
C38 C4 P4 118.12(11) . . ?
C56 C6 C85 120.22(14) . . ?
C56 C6 H6A 119.9 . . ?
C85 C6 H6A 119.9 . . ?
P8 C7 P4 122.18(8) . . ?
P8 C7 Fe4 116.08(7) . . ?
P4 C7 Fe4 115.46(7) . . ?
C48 C8 C13 118.16(13) . . ?
C48 C8 P4 121.77(11) . . ?
C13 C8 P4 120.02(11) . . ?
C45 C10 C85 120.24(14) . . ?
C45 C10 H10C 119.9 . . ?
C85 C10 H10C 119.9 . . ?
C23 C13 C8 120.86(15) . . ?
C23 C13 H13B 119.6 . . ?
C8 C13 H13B 119.6 . . ?
C74 C18 C123 119.08(13) . . ?
C74 C18 P8 118.73(11) . . ?
C123 C18 P8 121.72(11) . . ?
C138 C23 C13 120.54(15) . . ?
C138 C23 H23A 119.7 . . ?
C13 C23 H23A 119.7 . . ?
C130 C27 C117 119.80(15) . . ?
C130 C27 H27A 120.1 . . ?
C117 C27 H27A 120.1 . . ?
C106 C38 C4 120.40(14) . . ?
C106 C38 H38A 119.8 . . ?
C4 C38 H38A 119.8 . . ?
C60 C39 C100 119.31(13) . . ?
C60 C39 P4 120.57(11) . . ?
C100 C39 P4 120.10(11) . . ?
C80 C40 C66 118.97(13) . . ?
C80 C40 P8 123.16(11) . . ?
C66 C40 P8 117.03(11) . . ?
C128 C44 C60 120.21(16) . . ?
C128 C44 H44A 119.9 . . ?
C60 C44 H44A 119.9 . . ?
C57 C45 C10 120.43(14) . . ?
C57 C45 H45A 119.8 . . ?
C10 C45 H45A 119.8 . . ?
C101 C48 C8 120.59(15) . . ?
C101 C48 H48A 119.7 . . ?
C8 C48 H48A 119.7 . . ?
C126 C53 C64 120.21(15) . . ?
C126 C53 H53A 119.9 . . ?
C64 C53 H53A 119.9 . . ?
C96 C55 C80 120.41(15) . . ?
C96 C55 H55A 119.8 . . ?
C80 C55 H55A 119.8 . . ?
C57 C56 C6 120.44(14) . . ?
C57 C56 H56A 119.8 . . ?
C6 C56 H56A 119.8 . . ?
C45 C57 C56 119.74(14) . . ?
C45 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C44 C60 C39 120.31(16) . . ?
C44 C60 H60A 119.8 . . ?
C39 C60 H60A 119.8 . . ?
C4 C64 C53 120.14(15) . . ?
C4 C64 H64A 119.9 . . ?
C53 C64 H64A 119.9 . . ?
C111 C66 C40 120.49(14) . . ?
C111 C66 H66A 119.8 . . ?
C40 C66 H66A 119.8 . . ?
C18 C74 C130 120.29(14) . . ?
C18 C74 H74A 119.9 . . ?
C130 C74 H74A 119.9 . . ?
C55 C80 C40 120.21(14) . . ?
C55 C80 H80A 119.9 . . ?
C40 C80 H80A 119.9 . . ?
C6 C85 C10 118.87(13) . . ?
C6 C85 P8 122.27(11) . . ?
C10 C85 P8 118.42(10) . . ?
C111 C96 C55 119.60(14) . . ?
C111 C96 H96A 120.2 . . ?
C55 C96 H96A 120.2 . . ?
C122 C100 C39 120.04(15) . . ?
C122 C100 H10D 120.0 . . ?
C39 C100 H10D 120.0 . . ?
C138 C101 C48 120.48(16) . . ?
C138 C101 H10E 119.8 . . ?
C48 C101 H10E 119.8 . . ?
C126 C106 C38 120.11(16) . . ?
C126 C106 H10F 119.9 . . ?
C38 C106 H10F 119.9 . . ?
C96 C111 C66 120.31(14) . . ?
C96 C111 H11E 119.8 . . ?
C66 C111 H11E 119.8 . . ?
C27 C117 C123 120.50(16) . . ?
C27 C117 H11F 119.7 . . ?
C123 C117 H11F 119.7 . . ?
C128 C122 C100 120.05(16) . . ?
C128 C122 H12B 120.0 . . ?
C100 C122 H12B 120.0 . . ?
C117 C123 C18 119.98(15) . . ?
C117 C123 H12C 120.0 . . ?
C18 C123 H12C 120.0 . . ?
C53 C126 C106 120.09(15) . . ?
C53 C126 H12D 120.0 . . ?
C106 C126 H12D 120.0 . . ?
C44 C128 C122 120.08(15) . . ?
C44 C128 H12E 120.0 . . ?
C122 C128 H12E 120.0 . . ?
C27 C130 C74 120.27(15) . . ?
C27 C130 H13C 119.9 . . ?
C74 C130 H13C 119.9 . . ?
C101 C138 C23 119.34(15) . . ?
C101 C138 H13D 120.3 . . ?
C23 C138 H13D 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P6 C2 C11 -13.07(14) . . . . ?
C76 P6 C2 C11 106.11(12) . . . . ?
C12 P6 C2 C11 -142.12(11) . . . . ?
C5 P6 C2 C9 169.26(12) . . . . ?
C76 P6 C2 C9 -71.56(13) . . . . ?
C12 P6 C2 C9 40.21(14) . . . . ?
C76 P6 C5 P9 177.71(8) . . . . ?
C2 P6 C5 P9 -66.66(10) . . . . ?
C12 P6 C5 P9 58.93(11) . . . . ?
C76 P6 C5 Fe1 17.56(9) . . . . ?
C2 P6 C5 Fe1 133.19(7) . . . . ?
C12 P6 C5 Fe1 -101.22(8) . . . . ?
C33 P9 C5 P6 164.69(8) . . . . ?
C105 P9 C5 P6 47.07(11) . . . . ?
C65 P9 C5 P6 -74.50(10) . . . . ?
C33 P9 C5 Fe1 -35.09(9) . . . . ?
C105 P9 C5 Fe1 -152.70(7) . . . . ?
C65 P9 C5 Fe1 85.72(8) . . . . ?
C11 C2 C9 C43 4.6(2) . . . . ?
P6 C2 C9 C43 -177.72(12) . . . . ?
C9 C2 C11 C32 -5.2(2) . . . . ?
P6 C2 C11 C32 177.03(11) . . . . ?
C5 P6 C12 C35 -115.24(13) . . . . ?
C76 P6 C12 C35 124.18(13) . . . . ?
C2 P6 C12 C35 14.57(14) . . . . ?
C5 P6 C12 C34 57.79(13) . . . . ?
C76 P6 C12 C34 -62.79(12) . . . . ?
C2 P6 C12 C34 -172.40(11) . . . . ?
C2 C11 C32 C47 1.3(2) . . . . ?
C142 C24 C33 C20 -0.4(3) . . . . ?
C142 C24 C33 P9 176.34(16) . . . . ?
C121 C20 C33 C24 0.0(2) . . . . ?
C121 C20 C33 P9 -176.73(11) . . . . ?
C5 P9 C33 C24 146.58(13) . . . . ?
C105 P9 C33 C24 -89.27(14) . . . . ?
C65 P9 C33 C24 19.08(15) . . . . ?
C5 P9 C33 C20 -36.73(13) . . . . ?
C105 P9 C33 C20 87.42(12) . . . . ?
C65 P9 C33 C20 -164.23(11) . . . . ?
C35 C12 C34 C132 1.4(2) . . . . ?
P6 C12 C34 C132 -172.09(12) . . . . ?
C34 C12 C35 C114 -0.4(2) . . . . ?
P6 C12 C35 C114 172.47(12) . . . . ?
C65 C29 C37 C116 -0.1(2) . . . . ?
C2 C9 C43 C47 -0.1(2) . . . . ?
C11 C32 C47 C43 3.3(2) . . . . ?
C9 C43 C47 C32 -3.9(2) . . . . ?
C65 C46 C63 C116 0.1(2) . . . . ?
C63 C46 C65 C29 -1.2(2) . . . . ?
C63 C46 C65 P9 -179.62(12) . . . . ?
C37 C29 C65 C46 1.2(2) . . . . ?
C37 C29 C65 P9 179.58(11) . . . . ?
C5 P9 C65 C46 -27.59(14) . . . . ?
C33 P9 C65 C46 95.64(12) . . . . ?
C105 P9 C65 C46 -155.22(11) . . . . ?
C5 P9 C65 C29 154.01(11) . . . . ?
C33 P9 C65 C29 -82.77(12) . . . . ?
C105 P9 C65 C29 26.38(13) . . . . ?
C110 C30 C76 C70 1.8(2) . . . . ?
C110 C30 C76 P6 -178.18(11) . . . . ?
C107 C70 C76 C30 -1.8(2) . . . . ?
C107 C70 C76 P6 178.19(12) . . . . ?
C5 P6 C76 C30 47.21(12) . . . . ?
C2 P6 C76 C30 -76.29(12) . . . . ?
C12 P6 C76 C30 170.98(11) . . . . ?
C5 P6 C76 C70 -132.76(12) . . . . ?
C2 P6 C76 C70 103.74(13) . . . . ?
C12 P6 C76 C70 -8.99(14) . . . . ?
C89 C62 C86 C31 -1.2(3) . . . . ?
C105 C31 C86 C62 -0.3(2) . . . . ?
C86 C62 C89 C1 1.3(2) . . . . ?
C105 C1 C89 C62 0.1(2) . . . . ?
C89 C1 C105 C31 -1.6(2) . . . . ?
C89 C1 C105 P9 171.56(12) . . . . ?
C86 C31 C105 C1 1.7(2) . . . . ?
C86 C31 C105 P9 -171.25(12) . . . . ?
C5 P9 C105 C1 -75.25(13) . . . . ?
C33 P9 C105 C1 163.79(11) . . . . ?
C65 P9 C105 C1 53.64(12) . . . . ?
C5 P9 C105 C31 97.67(13) . . . . ?
C33 P9 C105 C31 -23.28(14) . . . . ?
C65 P9 C105 C31 -133.43(12) . . . . ?
C110 C94 C107 C70 0.5(3) . . . . ?
C76 C70 C107 C94 0.6(3) . . . . ?
C107 C94 C110 C30 -0.5(3) . . . . ?
C76 C30 C110 C94 -0.7(2) . . . . ?
C132 C108 C114 C35 1.4(3) . . . . ?
C12 C35 C114 C108 -1.0(2) . . . . ?
C46 C63 C116 C37 0.9(3) . . . . ?
C29 C37 C116 C63 -0.9(2) . . . . ?
C142 C90 C121 C20 0.0(3) . . . . ?
C33 C20 C121 C90 0.2(2) . . . . ?
C114 C108 C132 C34 -0.4(3) . . . . ?
C12 C34 C132 C108 -1.0(2) . . . . ?
C121 C90 C142 C24 -0.3(3) . . . . ?
C33 C24 C142 C90 0.5(3) . . . . ?
C7 P4 C4 C64 -146.92(12) . . . . ?
C39 P4 C4 C64 92.64(13) . . . . ?
C8 P4 C4 C64 -16.77(14) . . . . ?
C7 P4 C4 C38 34.10(13) . . . . ?
C39 P4 C4 C38 -86.34(12) . . . . ?
C8 P4 C4 C38 164.25(11) . . . . ?
C18 P8 C7 P4 177.10(8) . . . . ?
C85 P8 C7 P4 -62.00(11) . . . . ?
C40 P8 C7 P4 65.16(10) . . . . ?
C18 P8 C7 Fe4 -32.02(9) . . . . ?
C85 P8 C7 Fe4 88.88(8) . . . . ?
C40 P8 C7 Fe4 -143.97(7) . . . . ?
C39 P4 C7 P8 177.50(8) . . . . ?
C4 P4 C7 P8 58.63(11) . . . . ?
C8 P4 C7 P8 -64.39(11) . . . . ?
C39 P4 C7 Fe4 26.46(9) . . . . ?
C4 P4 C7 Fe4 -92.41(8) . . . . ?
C8 P4 C7 Fe4 144.57(7) . . . . ?
C7 P4 C8 C48 -106.98(12) . . . . ?
C39 P4 C8 C48 13.36(13) . . . . ?
C4 P4 C8 C48 123.73(12) . . . . ?
C7 P4 C8 C13 70.55(13) . . . . ?
C39 P4 C8 C13 -169.11(11) . . . . ?
C4 P4 C8 C13 -58.74(13) . . . . ?
C48 C8 C13 C23 1.8(2) . . . . ?
P4 C8 C13 C23 -175.82(12) . . . . ?
C7 P8 C18 C74 -32.64(13) . . . . ?
C85 P8 C18 C74 -159.04(11) . . . . ?
C40 P8 C18 C74 90.34(12) . . . . ?
C7 P8 C18 C123 155.23(12) . . . . ?
C85 P8 C18 C123 28.83(14) . . . . ?
C40 P8 C18 C123 -81.79(13) . . . . ?
C8 C13 C23 C138 -0.2(2) . . . . ?
C64 C4 C38 C106 0.4(2) . . . . ?
P4 C4 C38 C106 179.47(12) . . . . ?
C7 P4 C39 C60 -136.79(12) . . . . ?
C4 P4 C39 C60 -11.57(13) . . . . ?
C8 P4 C39 C60 97.09(12) . . . . ?
C7 P4 C39 C100 41.81(13) . . . . ?
C4 P4 C39 C100 167.03(11) . . . . ?
C8 P4 C39 C100 -84.31(12) . . . . ?
C7 P8 C40 C80 -159.92(12) . . . . ?
C18 P8 C40 C80 81.57(13) . . . . ?
C85 P8 C40 C80 -28.53(14) . . . . ?
C7 P8 C40 C66 30.67(13) . . . . ?
C18 P8 C40 C66 -87.84(12) . . . . ?
C85 P8 C40 C66 162.06(11) . . . . ?
C85 C10 C45 C57 0.1(2) . . . . ?
C13 C8 C48 C101 -1.8(2) . . . . ?
P4 C8 C48 C101 175.75(12) . . . . ?
C85 C6 C56 C57 0.8(2) . . . . ?
C10 C45 C57 C56 -1.9(2) . . . . ?
C6 C56 C57 C45 1.5(2) . . . . ?
C128 C44 C60 C39 0.1(3) . . . . ?
C100 C39 C60 C44 0.0(2) . . . . ?
P4 C39 C60 C44 178.63(13) . . . . ?
C38 C4 C64 C53 -0.4(2) . . . . ?
P4 C4 C64 C53 -179.41(12) . . . . ?
C126 C53 C64 C4 0.3(2) . . . . ?
C80 C40 C66 C111 -0.6(2) . . . . ?
P8 C40 C66 C111 169.32(12) . . . . ?
C123 C18 C74 C130 -2.6(2) . . . . ?
P8 C18 C74 C130 -174.90(11) . . . . ?
C96 C55 C80 C40 1.0(3) . . . . ?
C66 C40 C80 C55 -0.2(2) . . . . ?
P8 C40 C80 C55 -169.43(13) . . . . ?
C56 C6 C85 C10 -2.6(2) . . . . ?
C56 C6 C85 P8 -174.83(11) . . . . ?
C45 C10 C85 C6 2.2(2) . . . . ?
C45 C10 C85 P8 174.69(11) . . . . ?
C7 P8 C85 C6 94.51(13) . . . . ?
C18 P8 C85 C6 -142.27(12) . . . . ?
C40 P8 C85 C6 -37.39(13) . . . . ?
C7 P8 C85 C10 -77.76(12) . . . . ?
C18 P8 C85 C10 45.46(12) . . . . ?
C40 P8 C85 C10 150.34(11) . . . . ?
C80 C55 C96 C111 -1.0(3) . . . . ?
C60 C39 C100 C122 0.0(2) . . . . ?
P4 C39 C100 C122 -178.57(12) . . . . ?
C8 C48 C101 C138 0.3(3) . . . . ?
C4 C38 C106 C126 -0.4(2) . . . . ?
C55 C96 C111 C66 0.3(2) . . . . ?
C40 C66 C111 C96 0.5(2) . . . . ?
C130 C27 C117 C123 -1.9(3) . . . . ?
C39 C100 C122 C128 -0.3(2) . . . . ?
C27 C117 C123 C18 -0.2(3) . . . . ?
C74 C18 C123 C117 2.4(2) . . . . ?
P8 C18 C123 C117 174.50(13) . . . . ?
C64 C53 C126 C106 -0.3(3) . . . . ?
C38 C106 C126 C53 0.3(3) . . . . ?
C60 C44 C128 C122 -0.4(3) . . . . ?
C100 C122 C128 C44 0.4(3) . . . . ?
C117 C27 C130 C74 1.7(3) . . . . ?
C18 C74 C130 C27 0.5(2) . . . . ?
C48 C101 C138 C23 1.3(3) . . . . ?
C13 C23 C138 C101 -1.3(3) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_cp083_0ma
_database_code_depnum_ccdc_archive 'CCDC 1502132'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H52 Fe O P2'
_chemical_formula_weight         846.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.1700(11)
_cell_length_b                   23.928(2)
_cell_length_c                   17.1484(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.051(5)
_cell_angle_gamma                90.00
_cell_volume                     4404.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2879
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      20.28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53935
_diffrn_reflns_av_R_equivalents  0.1865
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7850
_reflns_number_gt                4116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7850
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46468(8) 0.43269(3) 0.63894(5) 0.0389(2) Uani 1 1 d . . .
P2 P 0.55144(13) 0.52502(5) 0.78552(8) 0.0310(3) Uani 1 1 d . . .
P3 P 0.28055(13) 0.50409(5) 0.71341(8) 0.0317(3) Uani 1 1 d . . .
C1 C 0.4303(5) 0.4926(2) 0.7194(3) 0.0340(13) Uani 1 1 d . . .
C2 C 0.6574(5) 0.4771(2) 0.8545(3) 0.0308(12) Uani 1 1 d . . .
C3 C 0.4769(5) 0.5581(2) 0.9202(3) 0.0338(13) Uani 1 1 d . . .
H3A H 0.4716 0.5192 0.9297 0.041 Uiso 1 1 calc R . .
C4 C 0.0914(5) 0.43819(19) 0.6113(3) 0.0327(12) Uani 1 1 d . . .
H4A H 0.0691 0.4279 0.6590 0.039 Uiso 1 1 calc R . .
C5 C 0.6488(5) 0.56326(19) 0.7344(3) 0.0322(12) Uani 1 1 d . . .
C6 C 0.2214(5) 0.4887(2) 0.5458(3) 0.0351(13) Uani 1 1 d . . .
H6A H 0.2893 0.5132 0.5484 0.042 Uiso 1 1 calc R . .
C7 C 0.3895(6) 0.3214(2) 0.6911(4) 0.0497(16) Uani 1 1 d . . .
C8 C 0.6749(6) 0.3488(2) 0.5495(4) 0.0572(17) Uani 1 1 d . . .
H8A H 0.6066 0.3469 0.5021 0.069 Uiso 1 1 calc R . .
C9 C 0.5195(5) 0.6336(2) 0.8397(3) 0.0349(13) Uani 1 1 d . . .
H9A H 0.5443 0.6469 0.7943 0.042 Uiso 1 1 calc R . .
C10 C 0.0433(5) 0.4528(2) 0.8444(3) 0.0415(14) Uani 1 1 d . . .
H10A H -0.0406 0.4591 0.8446 0.050 Uiso 1 1 calc R . .
C11 C 0.4520(5) 0.6529(2) 0.9587(3) 0.0424(14) Uani 1 1 d . . .
H11A H 0.4316 0.6791 0.9947 0.051 Uiso 1 1 calc R . .
C12 C 0.0587(5) 0.4302(2) 0.4676(3) 0.0425(14) Uani 1 1 d . . .
H12A H 0.0141 0.4148 0.4168 0.051 Uiso 1 1 calc R . .
C13 C 0.2873(5) 0.4335(2) 0.8425(3) 0.0340(12) Uani 1 1 d . . .
H13A H 0.3703 0.4262 0.8413 0.041 Uiso 1 1 calc R . .
C14 C 0.2155(5) 0.4713(2) 0.7891(3) 0.0333(12) Uani 1 1 d . . .
C15 C 0.6932(6) 0.3973(2) 0.5988(3) 0.0451(15) Uani 1 1 d . . .
C16 C 0.8208(5) 0.4597(2) 0.9772(3) 0.0428(14) Uani 1 1 d . . .
H16A H 0.8758 0.4732 1.0261 0.051 Uiso 1 1 calc R . .
C17 C 0.7420(5) 0.3846(2) 0.8858(3) 0.0440(15) Uani 1 1 d . . .
H17A H 0.7433 0.3463 0.8717 0.053 Uiso 1 1 calc R . .
C18 C 0.0256(5) 0.4158(2) 0.5373(3) 0.0413(14) Uani 1 1 d . . .
H18A H -0.0417 0.3909 0.5343 0.050 Uiso 1 1 calc R . .
C19 C 0.5948(5) 0.5843(2) 0.6578(3) 0.0386(14) Uani 1 1 d . . .
H19A H 0.5106 0.5756 0.6307 0.046 Uiso 1 1 calc R . .
C20 C 0.7395(5) 0.4959(2) 0.9268(3) 0.0357(13) Uani 1 1 d . . .
H20A H 0.7392 0.5342 0.9413 0.043 Uiso 1 1 calc R . .
C21 C 0.3863(6) 0.3542(2) 0.6172(3) 0.0482(16) Uani 1 1 d . . .
H21A H 0.2985 0.3582 0.5847 0.058 Uiso 1 1 calc R . .
H21B H 0.4305 0.3329 0.5842 0.058 Uiso 1 1 calc R . .
C22 C 0.1893(5) 0.47535(19) 0.6173(3) 0.0321(12) Uani 1 1 d . . .
C23 C 0.6596(5) 0.4205(2) 0.8354(3) 0.0380(13) Uani 1 1 d . . .
H23A H 0.6036 0.4066 0.7871 0.046 Uiso 1 1 calc R . .
C24 C 0.2382(6) 0.4061(2) 0.8981(3) 0.0450(15) Uani 1 1 d . . .
H24A H 0.2886 0.3807 0.9357 0.054 Uiso 1 1 calc R . .
C25 C 0.5156(5) 0.5770(2) 0.8530(3) 0.0328(12) Uani 1 1 d . . .
C26 C 0.1803(5) 0.6582(2) 0.7818(4) 0.0499(16) Uani 1 1 d . . .
H26A H 0.1611 0.6743 0.8275 0.060 Uiso 1 1 calc R . .
C27 C 0.2058(5) 0.6014(2) 0.7812(3) 0.0390(13) Uani 1 1 d . . .
H27A H 0.2036 0.5790 0.8265 0.047 Uiso 1 1 calc R . .
C28 C 0.6636(7) 0.6184(2) 0.6202(4) 0.0541(17) Uani 1 1 d . . .
H28A H 0.6259 0.6327 0.5675 0.065 Uiso 1 1 calc R . .
C29 C 0.1559(5) 0.4666(2) 0.4717(3) 0.0404(14) Uani 1 1 d . . .
H29A H 0.1778 0.4766 0.4238 0.048 Uiso 1 1 calc R . .
C30 C 0.6027(6) 0.4443(2) 0.5817(4) 0.0492(16) Uani 1 1 d . . .
H30A H 0.5646 0.4472 0.5224 0.059 Uiso 1 1 calc R . .
H30B H 0.6470 0.4797 0.6006 0.059 Uiso 1 1 calc R . .
C31 C 0.4465(5) 0.5966(2) 0.9727(3) 0.0406(14) Uani 1 1 d . . .
H31A H 0.4218 0.5838 1.0184 0.049 Uiso 1 1 calc R . .
C32 C 0.2345(5) 0.5773(2) 0.7151(3) 0.0351(13) Uani 1 1 d . . .
C33 C 0.0934(5) 0.4808(2) 0.7899(3) 0.0371(13) Uani 1 1 d . . .
H33A H 0.0436 0.5067 0.7527 0.044 Uiso 1 1 calc R . .
C34 C 0.7721(5) 0.5757(2) 0.7725(3) 0.0453(15) Uani 1 1 d . . .
H34A H 0.8108 0.5609 0.8249 0.054 Uiso 1 1 calc R . .
C35 C 0.8233(6) 0.4042(2) 0.9574(4) 0.0477(15) Uani 1 1 d . . .
H35A H 0.8801 0.3794 0.9923 0.057 Uiso 1 1 calc R . .
C36 C 0.4875(5) 0.6715(2) 0.8918(3) 0.0432(15) Uani 1 1 d . . .
H36A H 0.4900 0.7104 0.8816 0.052 Uiso 1 1 calc R . .
C37 C 0.2390(5) 0.6120(2) 0.6499(3) 0.0392(14) Uani 1 1 d . . .
H37A H 0.2617 0.5967 0.6049 0.047 Uiso 1 1 calc R . .
C38 C 0.2110(5) 0.6678(2) 0.6504(4) 0.0510(16) Uani 1 1 d . . .
H38A H 0.2111 0.6904 0.6050 0.061 Uiso 1 1 calc R . .
C39 C 0.1826(6) 0.6913(2) 0.7168(4) 0.0525(17) Uani 1 1 d . . .
H39A H 0.1649 0.7301 0.7174 0.063 Uiso 1 1 calc R . .
C40 C 0.7943(6) 0.3968(3) 0.6668(4) 0.0574(18) Uani 1 1 d . . .
H40A H 0.8086 0.4287 0.7011 0.069 Uiso 1 1 calc R . .
C41 C 0.1181(6) 0.4154(2) 0.8989(3) 0.0477(15) Uani 1 1 d . . .
H41A H 0.0852 0.3962 0.9369 0.057 Uiso 1 1 calc R . .
C42 C 0.7841(7) 0.6311(2) 0.6583(4) 0.0547(17) Uani 1 1 d . . .
H42A H 0.8301 0.6547 0.6327 0.066 Uiso 1 1 calc R . .
C43 C 0.8392(6) 0.6096(2) 0.7343(4) 0.0587(18) Uani 1 1 d . . .
H43A H 0.9238 0.6181 0.7607 0.070 Uiso 1 1 calc R . .
C45 C 0.8566(8) 0.3052(3) 0.6399(5) 0.073(2) Uani 1 1 d . . .
H45A H 0.9113 0.2742 0.6547 0.088 Uiso 1 1 calc R . .
C47 C 0.5043(9) 0.2665(3) 0.8066(6) 0.091(3) Uani 1 1 d . . .
H47A H 0.5797 0.2491 0.8359 0.109 Uiso 1 1 calc R . .
C48 C 0.8747(7) 0.3528(3) 0.6872(4) 0.069(2) Uani 1 1 d . . .
H48A H 0.9436 0.3550 0.7343 0.082 Uiso 1 1 calc R . .
C50 C 0.2863(7) 0.3163(2) 0.7215(4) 0.0595(18) Uani 1 1 d . . .
H50A H 0.2104 0.3338 0.6930 0.071 Uiso 1 1 calc R . .
C51 C 0.7575(7) 0.3036(3) 0.5707(5) 0.068(2) Uani 1 1 d . . .
H51A H 0.7451 0.2714 0.5371 0.081 Uiso 1 1 calc R . .
C52 C 0.3977(11) 0.2625(3) 0.8344(5) 0.093(3) Uani 1 1 d . . .
H52A H 0.4010 0.2428 0.8830 0.112 Uiso 1 1 calc R . .
C53 C 0.4994(7) 0.2956(2) 0.7372(4) 0.0634(19) Uani 1 1 d . . .
H53A H 0.5726 0.2985 0.7196 0.076 Uiso 1 1 calc R . .
C54 C 0.2904(10) 0.2867(3) 0.7917(5) 0.087(3) Uani 1 1 d . . .
H54A H 0.2177 0.2835 0.8099 0.105 Uiso 1 1 calc R . .
O1 O 0.0394(6) 0.3133(2) 0.0494(4) 0.115(2) Uani 1 1 d . . .
C46 C 0.2025(7) 0.2684(3) 0.0154(5) 0.074(2) Uani 1 1 d . . .
H46A H 0.2339 0.2892 -0.0248 0.088 Uiso 1 1 calc R . .
H46B H 0.2651 0.2401 0.0422 0.088 Uiso 1 1 calc R . .
C49 C 0.1734(8) 0.3067(3) 0.0756(5) 0.084(2) Uani 1 1 d . . .
H49A H 0.2002 0.2903 0.1307 0.101 Uiso 1 1 calc R . .
H49B H 0.2155 0.3431 0.0760 0.101 Uiso 1 1 calc R . .
C55 C 0.0825(9) 0.2424(4) -0.0227(8) 0.154(5) Uani 1 1 d . . .
H55A H 0.0732 0.2364 -0.0812 0.184 Uiso 1 1 calc R . .
H55B H 0.0770 0.2057 0.0027 0.184 Uiso 1 1 calc R . .
C60 C -0.0092(7) 0.2767(3) -0.0129(7) 0.109(3) Uani 1 1 d . . .
H60B H -0.0761 0.2543 -0.0005 0.130 Uiso 1 1 calc R . .
H60A H -0.0456 0.2977 -0.0637 0.130 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C21 2.062(5) . ?
Fe1 C30 2.062(5) . ?
Fe1 C1 2.097(5) . ?
P2 C1 1.694(5) . ?
P2 C25 1.818(5) . ?
P2 C5 1.821(5) . ?
P2 C2 1.828(5) . ?
P3 C1 1.671(5) . ?
P3 C22 1.816(5) . ?
P3 C32 1.827(5) . ?
P3 C14 1.831(5) . ?
C2 C23 1.394(6) . ?
C2 C20 1.398(7) . ?
C3 C31 1.393(7) . ?
C3 C25 1.412(7) . ?
C4 C18 1.386(7) . ?
C4 C22 1.391(7) . ?
C5 C19 1.380(7) . ?
C5 C34 1.384(7) . ?
C6 C29 1.383(7) . ?
C6 C22 1.407(7) . ?
C7 C50 1.395(8) . ?
C7 C53 1.406(8) . ?
C7 C21 1.483(8) . ?
C8 C51 1.403(9) . ?
C8 C15 1.417(7) . ?
C9 C25 1.377(6) . ?
C9 C36 1.387(7) . ?
C10 C33 1.388(7) . ?
C10 C41 1.393(8) . ?
C11 C31 1.375(7) . ?
C11 C36 1.386(7) . ?
C12 C29 1.379(7) . ?
C12 C18 1.388(7) . ?
C13 C14 1.375(7) . ?
C13 C24 1.389(7) . ?
C14 C33 1.386(7) . ?
C15 C40 1.380(8) . ?
C15 C30 1.487(8) . ?
C16 C35 1.371(7) . ?
C16 C20 1.374(7) . ?
C17 C23 1.376(7) . ?
C17 C35 1.392(8) . ?
C19 C28 1.394(7) . ?
C24 C41 1.365(7) . ?
C26 C39 1.372(8) . ?
C26 C27 1.389(7) . ?
C27 C32 1.388(7) . ?
C28 C42 1.358(8) . ?
C32 C37 1.405(7) . ?
C34 C43 1.387(8) . ?
C37 C38 1.372(7) . ?
C38 C39 1.382(8) . ?
C40 C48 1.364(9) . ?
C42 C43 1.378(8) . ?
C45 C48 1.381(9) . ?
C45 C51 1.382(9) . ?
C47 C53 1.366(10) . ?
C47 C52 1.403(11) . ?
C50 C54 1.387(9) . ?
C52 C54 1.349(11) . ?
O1 C60 1.372(9) . ?
O1 C49 1.448(9) . ?
C46 C55 1.458(10) . ?
C46 C49 1.483(9) . ?
C55 C60 1.359(10) . ?

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
C21 Fe1 C30 111.9(2) . . ?
C21 Fe1 C1 126.5(2) . . ?
C30 Fe1 C1 121.2(2) . . ?
C1 P2 C25 117.6(2) . . ?
C1 P2 C5 112.4(2) . . ?
C25 P2 C5 103.3(2) . . ?
C1 P2 C2 113.5(2) . . ?
C25 P2 C2 103.6(2) . . ?
C5 P2 C2 105.1(2) . . ?
C1 P3 C22 107.1(2) . . ?
C1 P3 C32 116.0(2) . . ?
C22 P3 C32 106.7(2) . . ?
C1 P3 C14 118.2(2) . . ?
C22 P3 C14 104.4(2) . . ?
C32 P3 C14 103.4(2) . . ?
P3 C1 P2 124.5(3) . . ?
P3 C1 Fe1 115.7(3) . . ?
P2 C1 Fe1 119.7(3) . . ?
C23 C2 C20 118.1(5) . . ?
C23 C2 P2 120.5(4) . . ?
C20 C2 P2 121.3(4) . . ?
C31 C3 C25 120.0(5) . . ?
C18 C4 C22 121.4(5) . . ?
C19 C5 C34 119.1(5) . . ?
C19 C5 P2 118.7(4) . . ?
C34 C5 P2 122.0(4) . . ?
C29 C6 C22 121.1(5) . . ?
C50 C7 C53 115.8(6) . . ?
C50 C7 C21 122.5(6) . . ?
C53 C7 C21 121.6(6) . . ?
C51 C8 C15 120.1(6) . . ?
C25 C9 C36 120.7(5) . . ?
C33 C10 C41 118.9(5) . . ?
C31 C11 C36 119.7(5) . . ?
C29 C12 C18 120.4(5) . . ?
C14 C13 C24 120.0(5) . . ?
C13 C14 C33 119.7(5) . . ?
C13 C14 P3 118.8(4) . . ?
C33 C14 P3 121.3(4) . . ?
C40 C15 C8 116.4(6) . . ?
C40 C15 C30 121.8(5) . . ?
C8 C15 C30 121.6(6) . . ?
C35 C16 C20 120.7(5) . . ?
C23 C17 C35 120.3(5) . . ?
C4 C18 C12 119.5(5) . . ?
C5 C19 C28 120.1(6) . . ?
C16 C20 C2 120.8(5) . . ?
C7 C21 Fe1 114.8(4) . . ?
C4 C22 C6 117.7(5) . . ?
C4 C22 P3 122.8(4) . . ?
C6 C22 P3 119.4(4) . . ?
C17 C23 C2 120.7(5) . . ?
C41 C24 C13 120.4(5) . . ?
C9 C25 C3 118.8(4) . . ?
C9 C25 P2 123.0(4) . . ?
C3 C25 P2 118.2(4) . . ?
C39 C26 C27 120.6(6) . . ?
C32 C27 C26 120.5(5) . . ?
C42 C28 C19 120.6(6) . . ?
C12 C29 C6 119.8(5) . . ?
C15 C30 Fe1 111.2(4) . . ?
C11 C31 C3 120.3(5) . . ?
C27 C32 C37 118.1(5) . . ?
C27 C32 P3 122.8(4) . . ?
C37 C32 P3 118.8(4) . . ?
C14 C33 C10 120.5(5) . . ?
C5 C34 C43 120.0(6) . . ?
C16 C35 C17 119.4(5) . . ?
C11 C36 C9 120.5(5) . . ?
C38 C37 C32 120.8(5) . . ?
C37 C38 C39 120.4(6) . . ?
C26 C39 C38 119.6(5) . . ?
C48 C40 C15 123.5(6) . . ?
C24 C41 C10 120.5(5) . . ?
C28 C42 C43 119.7(6) . . ?
C42 C43 C34 120.5(6) . . ?
C48 C45 C51 118.7(7) . . ?
C53 C47 C52 119.8(8) . . ?
C40 C48 C45 120.4(7) . . ?
C54 C50 C7 122.4(7) . . ?
C45 C51 C8 120.9(6) . . ?
C54 C52 C47 119.8(8) . . ?
C47 C53 C7 122.1(8) . . ?
C52 C54 C50 120.1(8) . . ?
C60 O1 C49 108.9(6) . . ?
C55 C46 C49 102.9(7) . . ?
O1 C49 C46 105.0(6) . . ?
C60 C55 C46 108.6(7) . . ?
C55 C60 O1 109.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_cp086_0m
_database_code_depnum_ccdc_archive 'CCDC 1502133'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 F3 Fe N O3 P2 S Si2'
_chemical_formula_weight         901.86

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.2805(11)
_cell_length_b                   19.2156(16)
_cell_length_c                   21.726(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.818(4)
_cell_angle_gamma                90
_cell_volume                     4573.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7406
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.16


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52026
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10472
_reflns_number_gt                7229
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0633P)²+9.2019P] 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         10472
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Fe1 Fe 0.28226(4) 0.22328(3) 0.09526(2) 0.02153(13) Uani 1 1 d . . . . .
Si2 Si 0.22615(10) 0.06568(6) 0.08349(6) 0.0391(3) Uani 1 1 d . . . . .
C50 C 0.4748(3) 0.37274(19) 0.15376(17) 0.0281(8) Uani 1 1 d . . . . .
H50A H 0.3959 0.3527 0.1478 0.034 Uiso 1 1 calc R U . . .
O8 O 0.1893(3) 0.28299(15) 0.14431(14) 0.0396(7) Uani 1 1 d . . . . .
P1 P 0.48756(7) 0.30135(5) 0.04283(4) 0.01908(18) Uani 1 1 d . . . . .
P2 P 0.23499(7) 0.30724(5) -0.03912(4) 0.01989(19) Uani 1 1 d . . . . .
S1 S 0.09068(10) 0.28639(6) 0.17732(5) 0.0416(3) Uani 1 1 d . . . . .
Si1 Si 0.39853(10) 0.12184(6) 0.20389(5) 0.0322(2) Uani 1 1 d . . . . .
F1 F 0.0688(4) 0.3668(3) 0.2695(2) 0.1254(19) Uani 1 1 d . . . . .
O6 O -0.0206(3) 0.3142(2) 0.14278(16) 0.0589(9) Uani 1 1 d . . . . .
C61 C 0.2215(4) 0.0750(2) -0.0029(2) 0.0496(12) Uani 1 1 d . . . . .
H61A H 0.1714 0.0378 -0.0267 0.074 Uiso 1 1 calc R U . . .
H61B H 0.1861 0.1203 -0.0180 0.074 Uiso 1 1 calc R U . . .
H61C H 0.3046 0.0720 -0.0091 0.074 Uiso 1 1 calc R U . . .
C60 C 0.4678(4) 0.2076(2) 0.2336(2) 0.0457(11) Uani 1 1 d . . . . .
H60A H 0.5161 0.2023 0.2773 0.069 Uiso 1 1 calc R U . . .
H60B H 0.5206 0.2236 0.2066 0.069 Uiso 1 1 calc R U . . .
H60C H 0.4028 0.2418 0.2324 0.069 Uiso 1 1 calc R U . . .
C59 C 0.5293(4) 0.0603(2) 0.2115(2) 0.0442(11) Uani 1 1 d . . . . .
H59A H 0.5745 0.0578 0.2560 0.066 Uiso 1 1 calc R U . . .
H59B H 0.4983 0.0140 0.1970 0.066 Uiso 1 1 calc R U . . .
H59C H 0.5836 0.0769 0.1856 0.066 Uiso 1 1 calc R U . . .
C58 C 0.5206(4) 0.4140(2) 0.20694(19) 0.0399(10) Uani 1 1 d . . . . .
H58A H 0.4733 0.4221 0.2371 0.048 Uiso 1 1 calc R U . . .
C57 C 0.7034(4) 0.4328(2) 0.1709(2) 0.0383(10) Uani 1 1 d . . . . .
H57A H 0.7815 0.4538 0.1767 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6578(3) 0.39187(19) 0.11788(18) 0.0297(8) Uani 1 1 d . . . . .
H56A H 0.7048 0.3852 0.0874 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3019(4) 0.0923(3) 0.2580(2) 0.0498(12) Uani 1 1 d . . . . .
H55A H 0.3525 0.0881 0.3012 0.075 Uiso 1 1 calc R U . . .
H55B H 0.2368 0.1263 0.2572 0.075 Uiso 1 1 calc R U . . .
H55C H 0.2657 0.0470 0.2438 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3362(3) 0.28242(18) 0.02882(15) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.5805(3) 0.22315(18) 0.06254(16) 0.0218(7) Uani 1 1 d . . . . .
C3 C 0.6986(3) 0.2245(2) 0.10099(17) 0.0272(8) Uani 1 1 d . . . . .
H3A H 0.7316 0.2667 0.1207 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7681(3) 0.1639(2) 0.11045(18) 0.0327(9) Uani 1 1 d . . . . .
H4A H 0.8484 0.1650 0.1369 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7220(3) 0.1026(2) 0.0819(2) 0.0362(9) Uani 1 1 d . . . . .
H5A H 0.7707 0.0617 0.0879 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6041(4) 0.1009(2) 0.0445(2) 0.0430(10) Uani 1 1 d . . . . .
H6B H 0.5712 0.0585 0.0251 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5339(3) 0.1611(2) 0.0352(2) 0.0338(9) Uani 1 1 d . . . . .
H7A H 0.4528 0.1595 0.0097 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5435(3) 0.36052(18) 0.10916(16) 0.0230(7) Uani 1 1 d . . . . .
C9 C 0.6356(4) 0.4432(2) 0.21533(19) 0.0417(10) Uani 1 1 d . . . . .
H9A H 0.6681 0.4705 0.2519 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5349(3) 0.34137(18) -0.02328(16) 0.0217(7) Uani 1 1 d . . . . .
C11 C 0.5888(3) 0.3025(2) -0.06386(17) 0.0288(8) Uani 1 1 d . . . . .
H11A H 0.6085 0.2549 -0.0548 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6134(4) 0.3333(2) -0.11734(19) 0.0376(9) Uani 1 1 d . . . . .
H12A H 0.6500 0.3068 -0.1448 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5849(4) 0.4025(2) -0.13069(19) 0.0357(9) Uani 1 1 d . . . . .
H13A H 0.6014 0.4233 -0.1674 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5324(3) 0.4413(2) -0.09068(18) 0.0312(8) Uani 1 1 d . . . . .
H14A H 0.5134 0.4890 -0.0999 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5074(3) 0.41123(18) -0.03710(17) 0.0241(7) Uani 1 1 d . . . . .
H15A H 0.4714 0.4383 -0.0098 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2793(3) 0.2869(2) -0.11246(16) 0.0261(8) Uani 1 1 d . . . . .
C17 C 0.3078(3) 0.2178(2) -0.12193(19) 0.0349(9) Uani 1 1 d . . . . .
H17A H 0.3067 0.1841 -0.0901 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3380(4) 0.1979(3) -0.1779(2) 0.0458(11) Uani 1 1 d . . . . .
H18A H 0.3564 0.1507 -0.1845 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3409(4) 0.2475(3) -0.2240(2) 0.0495(12) Uani 1 1 d . . . . .
H19A H 0.3601 0.2339 -0.2625 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3164(4) 0.3158(3) -0.21416(19) 0.0439(11) Uani 1 1 d . . . . .
H20A H 0.3210 0.3496 -0.2454 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2848(3) 0.3359(2) -0.15868(17) 0.0326(9) Uani 1 1 d . . . . .
H21A H 0.2668 0.3833 -0.1524 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0901(3) 0.26328(18) -0.04497(17) 0.0237(7) Uani 1 1 d . . . . .
C23 C 0.0409(3) 0.2153(2) -0.09198(19) 0.0358(9) Uani 1 1 d . . . . .
H23A H 0.0826 0.2045 -0.1239 0.043 Uiso 1 1 calc R U . . .
C24 C -0.0706(4) 0.1831(2) -0.0920(2) 0.0440(11) Uani 1 1 d . . . . .
H24A H -0.1033 0.1492 -0.1234 0.053 Uiso 1 1 calc R U . . .
C25 C -0.1323(3) 0.2000(2) -0.0474(2) 0.0400(10) Uani 1 1 d . . . . .
H25A H -0.2076 0.1778 -0.0477 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0864(3) 0.2492(2) -0.0019(2) 0.0401(10) Uani 1 1 d . . . . .
H26A H -0.1310 0.2615 0.0285 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0257(3) 0.2809(2) -0.00043(19) 0.0300(8) Uani 1 1 d . . . . .
H27A H 0.0577 0.3145 0.0312 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1849(3) 0.39786(19) -0.04430(17) 0.0239(7) Uani 1 1 d . . . . .
C29 C 0.0938(3) 0.4201(2) -0.09614(18) 0.0315(8) Uani 1 1 d . . . . .
H29A H 0.0614 0.3887 -0.1297 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0508(4) 0.4873(2) -0.0988(2) 0.0406(10) Uani 1 1 d . . . . .
H30A H -0.0102 0.5023 -0.1344 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0964(3) 0.5332(2) -0.0497(2) 0.0391(10) Uani 1 1 d . . . . .
H31A H 0.0675 0.5798 -0.0520 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1834(3) 0.5115(2) 0.0026(2) 0.0362(9) Uani 1 1 d . . . . .
H32A H 0.2132 0.5428 0.0366 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2279(3) 0.4434(2) 0.00556(18) 0.0290(8) Uani 1 1 d . . . . .
H33A H 0.2876 0.4283 0.0417 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1473(5) 0.3495(4) 0.2366(3) 0.0718(18) Uani 1 1 d . . . . .
F6 F 0.2527(4) 0.3372(4) 0.2711(2) 0.180(3) Uani 1 1 d . . . . .
F5 F 0.1693(4) 0.4097(2) 0.2088(3) 0.1296(19) Uani 1 1 d . . . . .
O5 O 0.0790(5) 0.2246(2) 0.2112(2) 0.0953(17) Uani 1 1 d . . . . .
N1 N 0.3129(3) 0.12987(16) 0.12704(15) 0.0311(7) Uani 1 1 d . . . . .
C39 C 0.0657(5) 0.0680(4) 0.0925(4) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.0185 0.0307 0.0671 0.137 Uiso 1 1 calc R U . . .
H39B H 0.0654 0.0613 0.1372 0.137 Uiso 1 1 calc R U . . .
H39C H 0.0289 0.1131 0.0779 0.137 Uiso 1 1 calc R U . . .
C40 C 0.2865(6) -0.0233(3) 0.1047(3) 0.0730(18) Uani 1 1 d . . . . .
H40A H 0.2330 -0.0575 0.0782 0.109 Uiso 1 1 calc R U . . .
H40B H 0.3689 -0.0270 0.0977 0.109 Uiso 1 1 calc R U . . .
H40C H 0.2895 -0.0324 0.1494 0.109 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.925(3) . ?
Fe1 O8 2.022(3) . ?
Fe1 C1 2.040(3) . ?
Si2 N1 1.713(3) . ?
Si2 C40 1.857(5) . ?
Si2 C39 1.867(5) . ?
Si2 C61 1.873(5) . ?
C50 C58 1.395(5) . ?
C50 C8 1.398(5) . ?
C50 H50A 0.9500 . ?
O8 S1 1.462(3) . ?
P1 C1 1.701(3) . ?
P1 C10 1.818(3) . ?
P1 C2 1.824(3) . ?
P1 C8 1.826(4) . ?
P2 C1 1.704(3) . ?
P2 C22 1.817(3) . ?
P2 C16 1.822(3) . ?
P2 C28 1.826(4) . ?
S1 O6 1.405(3) . ?
S1 O5 1.419(4) . ?
S1 C34 1.774(5) . ?
Si1 N1 1.725(3) . ?
Si1 C59 1.866(4) . ?
Si1 C60 1.871(4) . ?
Si1 C55 1.871(4) . ?
F1 C34 1.306(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 C9 1.385(6) . ?
C58 H58A 0.9500 . ?
C57 C9 1.381(6) . ?
C57 C56 1.389(5) . ?
C57 H57A 0.9500 . ?
C56 C8 1.395(5) . ?
C56 H56A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C2 C7 1.379(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.391(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6B 0.9500 . ?
C7 H7A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.394(5) . ?
C10 C11 1.400(5) . ?
C11 C12 1.390(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.388(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.392(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.368(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.391(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.384(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.403(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.361(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.398(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.387(5) . ?
C28 C29 1.398(5) . ?
C29 C30 1.376(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.385(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.375(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.397(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 F6 1.267(6) . ?
C34 F5 1.355(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 O8 114.31(13) . . ?
N1 Fe1 C1 135.63(14) . . ?
O8 Fe1 C1 109.67(13) . . ?
N1 Si2 C40 113.5(2) . . ?
N1 Si2 C39 111.5(2) . . ?
C40 Si2 C39 107.6(3) . . ?
N1 Si2 C61 111.08(18) . . ?
C40 Si2 C61 104.9(2) . . ?
C39 Si2 C61 107.9(3) . . ?
C58 C50 C8 120.8(3) . . ?
C58 C50 H50A 119.6 . . ?
C8 C50 H50A 119.6 . . ?
S1 O8 Fe1 146.67(19) . . ?
C1 P1 C10 114.89(15) . . ?
C1 P1 C2 111.22(16) . . ?
C10 P1 C2 105.84(15) . . ?
C1 P1 C8 114.68(16) . . ?
C10 P1 C8 104.40(15) . . ?
C2 P1 C8 104.88(16) . . ?
C1 P2 C22 109.60(16) . . ?
C1 P2 C16 115.52(16) . . ?
C22 P2 C16 105.61(16) . . ?
C1 P2 C28 116.98(17) . . ?
C22 P2 C28 100.31(15) . . ?
C16 P2 C28 107.21(17) . . ?
O6 S1 O5 114.4(3) . . ?
O6 S1 O8 116.3(2) . . ?
O5 S1 O8 113.2(2) . . ?
O6 S1 C34 104.4(2) . . ?
O5 S1 C34 104.9(3) . . ?
O8 S1 C34 101.7(2) . . ?
N1 Si1 C59 112.99(18) . . ?
N1 Si1 C60 110.25(17) . . ?
C59 Si1 C60 105.7(2) . . ?
N1 Si1 C55 111.07(19) . . ?
C59 Si1 C55 108.6(2) . . ?
C60 Si1 C55 108.0(2) . . ?
Si2 C61 H61A 109.5 . . ?
Si2 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si2 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C9 C58 C50 119.3(4) . . ?
C9 C58 H58A 120.4 . . ?
C50 C58 H58A 120.4 . . ?
C9 C57 C56 120.3(4) . . ?
C9 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C56 C8 120.3(4) . . ?
C57 C56 H56A 119.9 . . ?
C8 C56 H56A 119.9 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
P1 C1 P2 122.1(2) . . ?
P1 C1 Fe1 116.65(17) . . ?
P2 C1 Fe1 121.17(17) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 P1 118.2(3) . . ?
C3 C2 P1 122.6(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6B 120.0 . . ?
C7 C6 H6B 120.0 . . ?
C2 C7 C6 120.8(3) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C56 C8 C50 118.8(3) . . ?
C56 C8 P1 120.7(3) . . ?
C50 C8 P1 120.5(3) . . ?
C57 C9 C58 120.5(4) . . ?
C57 C9 H9A 119.7 . . ?
C58 C9 H9A 119.7 . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 P1 119.0(3) . . ?
C11 C10 P1 121.7(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C10 C15 H15A 119.9 . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 P2 123.8(3) . . ?
C17 C16 P2 117.0(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C16 C21 C20 120.2(4) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C27 C22 C23 119.5(3) . . ?
C27 C22 P2 116.8(3) . . ?
C23 C22 P2 123.7(3) . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.1(4) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C33 C28 C29 119.3(3) . . ?
C33 C28 P2 120.6(3) . . ?
C29 C28 P2 119.9(3) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
F6 C34 F1 112.8(6) . . ?
F6 C34 F5 100.3(6) . . ?
F1 C34 F5 104.3(5) . . ?
F6 C34 S1 115.2(5) . . ?
F1 C34 S1 113.4(4) . . ?
F5 C34 S1 109.4(5) . . ?
Si2 N1 Si1 125.76(19) . . ?
Si2 N1 Fe1 116.33(17) . . ?
Si1 N1 Fe1 116.23(17) . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O8 S1 O6 -98.7(4) . . . . ?
Fe1 O8 S1 O5 36.7(5) . . . . ?
Fe1 O8 S1 C34 148.6(4) . . . . ?
C8 C50 C58 C9 0.0(6) . . . . ?
C9 C57 C56 C8 -0.4(6) . . . . ?
C10 P1 C1 P2 -6.3(3) . . . . ?
C2 P1 C1 P2 -126.5(2) . . . . ?
C8 P1 C1 P2 114.7(2) . . . . ?
C10 P1 C1 Fe1 170.19(17) . . . . ?
C2 P1 C1 Fe1 50.0(2) . . . . ?
C8 P1 C1 Fe1 -68.8(2) . . . . ?
C22 P2 C1 P1 168.3(2) . . . . ?
C16 P2 C1 P1 49.2(3) . . . . ?
C28 P2 C1 P1 -78.5(3) . . . . ?
C22 P2 C1 Fe1 -8.1(3) . . . . ?
C16 P2 C1 Fe1 -127.2(2) . . . . ?
C28 P2 C1 Fe1 105.2(2) . . . . ?
C1 P1 C2 C7 32.0(3) . . . . ?
C10 P1 C2 C7 -93.4(3) . . . . ?
C8 P1 C2 C7 156.6(3) . . . . ?
C1 P1 C2 C3 -151.7(3) . . . . ?
C10 P1 C2 C3 82.9(3) . . . . ?
C8 P1 C2 C3 -27.2(3) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
P1 C2 C3 C4 -175.2(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C3 C2 C7 C6 -1.4(6) . . . . ?
P1 C2 C7 C6 174.9(3) . . . . ?
C5 C6 C7 C2 0.5(7) . . . . ?
C57 C56 C8 C50 1.8(5) . . . . ?
C57 C56 C8 P1 -175.4(3) . . . . ?
C58 C50 C8 C56 -1.6(5) . . . . ?
C58 C50 C8 P1 175.5(3) . . . . ?
C1 P1 C8 C56 -166.5(3) . . . . ?
C10 P1 C8 C56 -39.9(3) . . . . ?
C2 P1 C8 C56 71.2(3) . . . . ?
C1 P1 C8 C50 16.4(3) . . . . ?
C10 P1 C8 C50 143.0(3) . . . . ?
C2 P1 C8 C50 -105.9(3) . . . . ?
C56 C57 C9 C58 -1.3(7) . . . . ?
C50 C58 C9 C57 1.4(6) . . . . ?
C1 P1 C10 C15 75.4(3) . . . . ?
C2 P1 C10 C15 -161.4(3) . . . . ?
C8 P1 C10 C15 -51.0(3) . . . . ?
C1 P1 C10 C11 -99.0(3) . . . . ?
C2 P1 C10 C11 24.2(3) . . . . ?
C8 P1 C10 C11 134.6(3) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
P1 C10 C11 C12 174.0(3) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C11 C10 C15 C14 0.5(5) . . . . ?
P1 C10 C15 C14 -174.1(3) . . . . ?
C1 P2 C16 C21 -125.9(3) . . . . ?
C22 P2 C16 C21 112.8(3) . . . . ?
C28 P2 C16 C21 6.4(3) . . . . ?
C1 P2 C16 C17 54.6(3) . . . . ?
C22 P2 C16 C17 -66.7(3) . . . . ?
C28 P2 C16 C17 -173.0(3) . . . . ?
C21 C16 C17 C18 -1.9(5) . . . . ?
P2 C16 C17 C18 177.6(3) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 C19 C20 C21 -1.9(6) . . . . ?
C17 C16 C21 C20 1.1(5) . . . . ?
P2 C16 C21 C20 -178.3(3) . . . . ?
C19 C20 C21 C16 0.8(6) . . . . ?
C1 P2 C22 C27 66.6(3) . . . . ?
C16 P2 C22 C27 -168.4(3) . . . . ?
C28 P2 C22 C27 -57.1(3) . . . . ?
C1 P2 C22 C23 -115.1(3) . . . . ?
C16 P2 C22 C23 9.9(4) . . . . ?
C28 P2 C22 C23 121.2(3) . . . . ?
C27 C22 C23 C24 -2.9(6) . . . . ?
P2 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C24 C25 C26 C27 -1.5(7) . . . . ?
C23 C22 C27 C26 1.7(6) . . . . ?
P2 C22 C27 C26 -180.0(3) . . . . ?
C25 C26 C27 C22 0.5(6) . . . . ?
C1 P2 C28 C33 -0.3(3) . . . . ?
C22 P2 C28 C33 118.0(3) . . . . ?
C16 P2 C28 C33 -131.9(3) . . . . ?
C1 P2 C28 C29 -174.2(3) . . . . ?
C22 P2 C28 C29 -55.8(3) . . . . ?
C16 P2 C28 C29 54.2(3) . . . . ?
C33 C28 C29 C30 2.6(5) . . . . ?
P2 C28 C29 C30 176.5(3) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C29 C28 C33 C32 -2.3(5) . . . . ?
P2 C28 C33 C32 -176.2(3) . . . . ?
C31 C32 C33 C28 0.4(6) . . . . ?
O6 S1 C34 F6 -175.3(6) . . . . ?
O5 S1 C34 F6 64.1(7) . . . . ?
O8 S1 C34 F6 -54.0(7) . . . . ?
O6 S1 C34 F1 52.6(6) . . . . ?
O5 S1 C34 F1 -68.0(6) . . . . ?
O8 S1 C34 F1 173.9(5) . . . . ?
O6 S1 C34 F5 -63.3(4) . . . . ?
O5 S1 C34 F5 176.1(4) . . . . ?
O8 S1 C34 F5 58.0(4) . . . . ?
C40 Si2 N1 Si1 -30.2(3) . . . . ?
C39 Si2 N1 Si1 91.5(4) . . . . ?
C61 Si2 N1 Si1 -148.2(2) . . . . ?
C40 Si2 N1 Fe1 165.2(3) . . . . ?
C39 Si2 N1 Fe1 -73.1(3) . . . . ?
C61 Si2 N1 Fe1 47.2(3) . . . . ?
C59 Si1 N1 Si2 66.3(3) . . . . ?
C60 Si1 N1 Si2 -175.6(2) . . . . ?
C55 Si1 N1 Si2 -56.0(3) . . . . ?
C59 Si1 N1 Fe1 -129.1(2) . . . . ?
C60 Si1 N1 Fe1 -11.0(3) . . . . ?
C55 Si1 N1 Fe1 108.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27A O8 0.95 2.62 3.244(5) 123.6 .

_refine_diff_density_max         1.356
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.086

