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

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

data_5c
_database_code_depnum_ccdc_archive 'CCDC 1423358'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-11-26 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            'C41 H39 Cr Fe3 O5 P'
_chemical_formula_weight         862.24
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.142(3)
_cell_length_b                   15.184(2)
_cell_length_c                   25.001(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.581(9)
_cell_angle_gamma                90
_cell_volume                     7400(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    5928
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      60.68
_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    12.369
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43156
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         60.705
_diffrn_reflns_theta_full        60.705
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5597
_reflns_number_gt                4738
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0305P)²+10.2886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5597
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58328(2) 0.81886(3) 0.37199(2) 0.01472(13) Uani 1 1 d . . . . .
Fe2 Fe 0.26284(2) 0.53654(3) 0.57163(2) 0.01566(13) Uani 1 1 d . . . . .
Fe3 Fe 0.68625(3) 0.41081(3) 0.67686(2) 0.01868(14) Uani 1 1 d . . . . .
Cr1 Cr 0.53144(3) 0.82349(3) 0.64253(2) 0.01759(14) Uani 1 1 d . . . . .
P1 P 0.50395(4) 0.70934(5) 0.57567(3) 0.01498(18) Uani 1 1 d . . . . .
O1 O 0.67351(13) 0.81106(17) 0.62158(11) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.48573(14) 0.96571(16) 0.55554(10) 0.0342(6) Uani 1 1 d . . . . .
O3 O 0.38613(13) 0.81636(16) 0.65631(11) 0.0330(6) Uani 1 1 d . . . . .
O4 O 0.57391(14) 0.69360(17) 0.73765(10) 0.0387(7) Uani 1 1 d . . . . .
O5 O 0.56914(14) 0.97084(19) 0.72543(12) 0.0472(8) Uani 1 1 d . . . . .
C1 C 0.61690(17) 0.9429(2) 0.36176(14) 0.0245(8) Uani 1 1 d . . . . .
H1 H 0.5890 0.9939 0.3529 0.029 Uiso 1 1 calc R U . . .
C2 C 0.63511(17) 0.8846(2) 0.32352(13) 0.0224(8) Uani 1 1 d . . . . .
H2 H 0.6217 0.8900 0.2844 0.027 Uiso 1 1 calc R U . . .
C3 C 0.67667(16) 0.8171(2) 0.35346(13) 0.0197(7) Uani 1 1 d . . . . .
H3 H 0.6958 0.7691 0.3381 0.024 Uiso 1 1 calc R U . . .
C4 C 0.68457(16) 0.8339(2) 0.41026(13) 0.0191(7) Uani 1 1 d . . . . .
H4 H 0.7102 0.7991 0.4399 0.023 Uiso 1 1 calc R U . . .
C5 C 0.64781(17) 0.9113(2) 0.41539(14) 0.0225(8) Uani 1 1 d . . . . .
H5 H 0.6445 0.9376 0.4491 0.027 Uiso 1 1 calc R U . . .
C6 C 0.48294(16) 0.8237(2) 0.37503(13) 0.0223(8) Uani 1 1 d . . . . .
H6 H 0.4568 0.8751 0.3769 0.027 Uiso 1 1 calc R U . . .
C7 C 0.48932(17) 0.7809(3) 0.32580(14) 0.0290(9) Uani 1 1 d . . . . .
H7 H 0.4682 0.7990 0.2891 0.035 Uiso 1 1 calc R U . . .
C8 C 0.53244(18) 0.7071(2) 0.34108(15) 0.0279(8) Uani 1 1 d . . . . .
H8 H 0.5454 0.6669 0.3164 0.033 Uiso 1 1 calc R U . . .
C9 C 0.55299(17) 0.7032(2) 0.39908(14) 0.0203(7) Uani 1 1 d . . . . .
H9 H 0.5821 0.6599 0.4203 0.024 Uiso 1 1 calc R U . . .
C10 C 0.52256(16) 0.77578(19) 0.42059(13) 0.0161(7) Uani 1 1 d . . . . .
C11 C 0.53032(17) 0.7935(2) 0.48056(13) 0.0214(7) Uani 1 1 d . . . . .
H11A H 0.5244 0.8573 0.4861 0.026 Uiso 1 1 calc R U . . .
H11B H 0.5771 0.7768 0.5015 0.026 Uiso 1 1 calc R U . . .
C12 C 0.47691(17) 0.7412(2) 0.50312(12) 0.0185(7) Uani 1 1 d . . . . .
H12A H 0.4646 0.6872 0.4806 0.022 Uiso 1 1 calc R U . . .
H12B H 0.4348 0.7774 0.4977 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2472(2) 0.6500(2) 0.60993(17) 0.0357(9) Uani 1 1 d . . . . .
H13 H 0.2781 0.6754 0.6412 0.043 Uiso 1 1 calc R U . . .
C14 C 0.19437(19) 0.5884(3) 0.61089(16) 0.0350(9) Uani 1 1 d . . . . .
H14 H 0.1834 0.5657 0.6430 0.042 Uiso 1 1 calc R U . . .
C15 C 0.16095(18) 0.5668(2) 0.55548(15) 0.0309(9) Uani 1 1 d . . . . .
H15 H 0.1238 0.5267 0.5440 0.037 Uiso 1 1 calc R U . . .
C16 C 0.19248(18) 0.6151(2) 0.52037(15) 0.0301(9) Uani 1 1 d . . . . .
H16 H 0.1804 0.6132 0.4811 0.036 Uiso 1 1 calc R U . . .
C17 C 0.24507(19) 0.6666(2) 0.55388(17) 0.0331(9) Uani 1 1 d . . . . .
H17 H 0.2743 0.7059 0.5409 0.040 Uiso 1 1 calc R U . . .
C18 C 0.35322(16) 0.48417(19) 0.61618(12) 0.0161(7) Uani 1 1 d . . . . .
H18 H 0.3817 0.5072 0.6494 0.019 Uiso 1 1 calc R U . . .
C19 C 0.29897(16) 0.42347(19) 0.61251(13) 0.0166(7) Uani 1 1 d . . . . .
H19 H 0.2846 0.3991 0.6427 0.020 Uiso 1 1 calc R U . . .
C20 C 0.26988(17) 0.40545(19) 0.55584(13) 0.0186(7) Uani 1 1 d . . . . .
H20 H 0.2327 0.3666 0.5413 0.022 Uiso 1 1 calc R U . . .
C21 C 0.30610(16) 0.4557(2) 0.52478(13) 0.0178(7) Uani 1 1 d . . . . .
H21 H 0.2971 0.4564 0.4856 0.021 Uiso 1 1 calc R U . . .
C22 C 0.35808(16) 0.50496(19) 0.56168(12) 0.0154(7) Uani 1 1 d . . . . .
C23 C 0.41134(17) 0.5616(2) 0.54629(13) 0.0183(7) Uani 1 1 d . . . . .
H23A H 0.3931 0.5834 0.5081 0.022 Uiso 1 1 calc R U . . .
H23B H 0.4523 0.5252 0.5468 0.022 Uiso 1 1 calc R U . . .
C24 C 0.43301(17) 0.6403(2) 0.58478(13) 0.0182(7) Uani 1 1 d . . . . .
H24A H 0.4454 0.6178 0.6232 0.022 Uiso 1 1 calc R U . . .
H24B H 0.3924 0.6787 0.5811 0.022 Uiso 1 1 calc R U . . .
C25 C 0.7523(2) 0.4478(3) 0.74896(14) 0.0366(10) Uani 1 1 d . . . . .
H25 H 0.7875 0.4908 0.7532 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7594(2) 0.3576(3) 0.73991(15) 0.0467(11) Uani 1 1 d . . . . .
H26 H 0.8004 0.3292 0.7370 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6960(3) 0.3159(3) 0.73583(16) 0.0544(13) Uani 1 1 d . . . . .
H27 H 0.6864 0.2550 0.7296 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6492(2) 0.3816(3) 0.74275(14) 0.0462(12) Uani 1 1 d . . . . .
H28 H 0.6024 0.3724 0.7422 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6840(2) 0.4636(3) 0.75072(14) 0.0373(10) Uani 1 1 d . . . . .
H29 H 0.6647 0.5189 0.7562 0.045 Uiso 1 1 calc R U . . .
C30 C 0.70519(16) 0.4874(2) 0.61606(12) 0.0193(7) Uani 1 1 d . . . . .
H30 H 0.7378 0.5338 0.6207 0.023 Uiso 1 1 calc R U . . .
C31 C 0.71771(18) 0.3975(2) 0.60609(13) 0.0241(8) Uani 1 1 d . . . . .
H31 H 0.7600 0.3736 0.6026 0.029 Uiso 1 1 calc R U . . .
C32 C 0.65677(18) 0.3501(2) 0.60225(13) 0.0242(8) Uani 1 1 d . . . . .
H32 H 0.6508 0.2886 0.5960 0.029 Uiso 1 1 calc R U . . .
C33 C 0.60563(17) 0.4103(2) 0.60927(12) 0.0188(7) Uani 1 1 d . . . . .
H33 H 0.5594 0.3962 0.6084 0.023 Uiso 1 1 calc R U . . .
C34 C 0.63604(16) 0.4958(2) 0.61790(12) 0.0156(7) Uani 1 1 d . . . . .
C35 C 0.59939(17) 0.5782(2) 0.62713(13) 0.0222(8) Uani 1 1 d . . . . .
H35A H 0.6315 0.6166 0.6536 0.027 Uiso 1 1 calc R U . . .
H35B H 0.5611 0.5627 0.6436 0.027 Uiso 1 1 calc R U . . .
C36 C 0.57123(17) 0.6285(2) 0.57330(13) 0.0193(7) Uani 1 1 d . . . . .
H36A H 0.5525 0.5855 0.5436 0.023 Uiso 1 1 calc R U . . .
H36B H 0.6097 0.6596 0.5634 0.023 Uiso 1 1 calc R U . . .
C37 C 0.62069(19) 0.8187(2) 0.63031(14) 0.0246(8) Uani 1 1 d . . . . .
C38 C 0.50325(18) 0.9105(2) 0.58751(14) 0.0237(8) Uani 1 1 d . . . . .
C39 C 0.44070(19) 0.8188(2) 0.65104(13) 0.0212(8) Uani 1 1 d . . . . .
C40 C 0.55828(17) 0.7407(2) 0.70101(15) 0.0246(8) Uani 1 1 d . . . . .
C41 C 0.55525(18) 0.9140(2) 0.69428(15) 0.0284(8) Uani 1 1 d . . . . .


_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 C9 2.030(3) . ?
Fe1 C8 2.031(3) . ?
Fe1 C5 2.031(3) . ?
Fe1 C7 2.036(3) . ?
Fe1 C4 2.036(3) . ?
Fe1 C10 2.037(3) . ?
Fe1 C1 2.039(3) . ?
Fe1 C6 2.043(3) . ?
Fe1 C2 2.048(3) . ?
Fe1 C3 2.048(3) . ?
Fe2 C13 2.034(4) . ?
Fe2 C17 2.036(3) . ?
Fe2 C19 2.037(3) . ?
Fe2 C21 2.038(3) . ?
Fe2 C16 2.039(3) . ?
Fe2 C18 2.041(3) . ?
Fe2 C20 2.041(3) . ?
Fe2 C14 2.041(4) . ?
Fe2 C15 2.041(4) . ?
Fe2 C22 2.052(3) . ?
Fe3 C28 2.021(4) . ?
Fe3 C29 2.024(4) . ?
Fe3 C30 2.025(3) . ?
Fe3 C34 2.027(3) . ?
Fe3 C33 2.028(3) . ?
Fe3 C32 2.031(3) . ?
Fe3 C25 2.032(4) . ?
Fe3 C31 2.034(3) . ?
Fe3 C26 2.035(4) . ?
Fe3 C27 2.035(4) . ?
Cr1 C41 1.866(4) . ?
Cr1 C38 1.889(4) . ?
Cr1 C39 1.894(4) . ?
Cr1 C37 1.899(4) . ?
Cr1 C40 1.900(4) . ?
Cr1 P1 2.3747(10) . ?
P1 C12 1.823(3) . ?
P1 C24 1.832(3) . ?
P1 C36 1.840(3) . ?
O1 C37 1.145(4) . ?
O2 C38 1.151(4) . ?
O3 C39 1.140(4) . ?
O4 C40 1.142(4) . ?
O5 C41 1.149(4) . ?
C1 C5 1.413(5) . ?
C1 C2 1.417(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.413(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.416(4) . ?
C6 C7 1.426(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.492(4) . ?
C11 C12 1.553(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C17 1.414(5) . ?
C13 C14 1.421(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.415(4) . ?
C18 C22 1.426(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.499(4) . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.402(6) . ?
C25 C29 1.409(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.417(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.411(4) . ?
C30 C31 1.421(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.420(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.428(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.501(4) . ?
C35 C36 1.527(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C9 Fe1 C8 40.50(14) . . ?
C9 Fe1 C5 128.68(13) . . ?
C8 Fe1 C5 166.87(15) . . ?
C9 Fe1 C7 68.30(14) . . ?
C8 Fe1 C7 40.58(15) . . ?
C5 Fe1 C7 151.24(15) . . ?
C9 Fe1 C4 106.84(13) . . ?
C8 Fe1 C4 128.44(14) . . ?
C5 Fe1 C4 40.64(13) . . ?
C7 Fe1 C4 167.49(14) . . ?
C9 Fe1 C10 41.16(12) . . ?
C8 Fe1 C10 68.77(13) . . ?
C5 Fe1 C10 107.63(13) . . ?
C7 Fe1 C10 68.63(13) . . ?
C4 Fe1 C10 115.89(13) . . ?
C9 Fe1 C1 167.89(14) . . ?
C8 Fe1 C1 151.07(15) . . ?
C5 Fe1 C1 40.61(13) . . ?
C7 Fe1 C1 118.72(15) . . ?
C4 Fe1 C1 68.32(13) . . ?
C10 Fe1 C1 129.77(13) . . ?
C9 Fe1 C6 68.62(13) . . ?
C8 Fe1 C6 68.62(14) . . ?
C5 Fe1 C6 117.47(14) . . ?
C7 Fe1 C6 40.91(14) . . ?
C4 Fe1 C6 149.56(13) . . ?
C10 Fe1 C6 40.63(13) . . ?
C1 Fe1 C6 109.53(14) . . ?
C9 Fe1 C2 149.31(13) . . ?
C8 Fe1 C2 117.73(13) . . ?
C5 Fe1 C2 68.05(13) . . ?
C7 Fe1 C2 109.98(13) . . ?
C4 Fe1 C2 67.90(13) . . ?
C10 Fe1 C2 169.09(13) . . ?
C1 Fe1 C2 40.58(13) . . ?
C6 Fe1 C2 131.38(13) . . ?
C9 Fe1 C3 115.76(13) . . ?
C8 Fe1 C3 107.87(13) . . ?
C5 Fe1 C3 68.23(13) . . ?
C7 Fe1 C3 130.05(13) . . ?
C4 Fe1 C3 40.44(13) . . ?
C10 Fe1 C3 148.72(13) . . ?
C1 Fe1 C3 68.32(13) . . ?
C6 Fe1 C3 169.33(13) . . ?
C2 Fe1 C3 40.37(13) . . ?
C13 Fe2 C17 40.65(16) . . ?
C13 Fe2 C19 123.79(15) . . ?
C17 Fe2 C19 161.47(14) . . ?
C13 Fe2 C21 156.98(15) . . ?
C17 Fe2 C21 122.42(14) . . ?
C19 Fe2 C21 68.30(12) . . ?
C13 Fe2 C16 68.58(16) . . ?
C17 Fe2 C16 40.50(15) . . ?
C19 Fe2 C16 155.84(14) . . ?
C21 Fe2 C16 108.73(14) . . ?
C13 Fe2 C18 107.22(14) . . ?
C17 Fe2 C18 125.49(14) . . ?
C19 Fe2 C18 40.60(12) . . ?
C21 Fe2 C18 68.11(12) . . ?
C16 Fe2 C18 162.56(14) . . ?
C13 Fe2 C20 160.68(15) . . ?
C17 Fe2 C20 157.03(15) . . ?
C19 Fe2 C20 40.67(12) . . ?
C21 Fe2 C20 40.61(12) . . ?
C16 Fe2 C20 121.32(14) . . ?
C18 Fe2 C20 68.27(12) . . ?
C13 Fe2 C14 40.82(16) . . ?
C17 Fe2 C14 68.15(16) . . ?
C19 Fe2 C14 106.44(14) . . ?
C21 Fe2 C14 161.31(15) . . ?
C16 Fe2 C14 68.28(15) . . ?
C18 Fe2 C14 120.37(14) . . ?
C20 Fe2 C14 123.87(15) . . ?
C13 Fe2 C15 68.61(16) . . ?
C17 Fe2 C15 68.04(15) . . ?
C19 Fe2 C15 120.21(14) . . ?
C21 Fe2 C15 125.15(14) . . ?
C16 Fe2 C15 40.48(15) . . ?
C18 Fe2 C15 155.45(14) . . ?
C20 Fe2 C15 107.23(14) . . ?
C14 Fe2 C15 40.65(15) . . ?
C13 Fe2 C22 121.03(14) . . ?
C17 Fe2 C22 108.58(14) . . ?
C19 Fe2 C22 68.72(12) . . ?
C21 Fe2 C22 40.67(12) . . ?
C16 Fe2 C22 125.69(14) . . ?
C18 Fe2 C22 40.76(12) . . ?
C20 Fe2 C22 68.66(12) . . ?
C14 Fe2 C22 156.01(14) . . ?
C15 Fe2 C22 162.22(14) . . ?
C28 Fe3 C29 41.01(16) . . ?
C28 Fe3 C30 156.33(18) . . ?
C29 Fe3 C30 120.64(15) . . ?
C28 Fe3 C34 120.90(17) . . ?
C29 Fe3 C34 106.86(15) . . ?
C30 Fe3 C34 40.75(13) . . ?
C28 Fe3 C33 107.22(16) . . ?
C29 Fe3 C33 124.39(15) . . ?
C30 Fe3 C33 68.85(13) . . ?
C34 Fe3 C33 41.25(12) . . ?
C28 Fe3 C32 124.51(16) . . ?
C29 Fe3 C32 161.65(16) . . ?
C30 Fe3 C32 68.76(13) . . ?
C34 Fe3 C32 69.13(12) . . ?
C33 Fe3 C32 40.97(13) . . ?
C28 Fe3 C25 68.36(16) . . ?
C29 Fe3 C25 40.66(16) . . ?
C30 Fe3 C25 107.59(15) . . ?
C34 Fe3 C25 124.39(15) . . ?
C33 Fe3 C25 161.61(15) . . ?
C32 Fe3 C25 156.22(16) . . ?
C28 Fe3 C31 161.23(17) . . ?
C29 Fe3 C31 156.42(16) . . ?
C30 Fe3 C31 40.98(13) . . ?
C34 Fe3 C31 68.79(13) . . ?
C33 Fe3 C31 68.53(13) . . ?
C32 Fe3 C31 40.45(14) . . ?
C25 Fe3 C31 121.41(15) . . ?
C28 Fe3 C26 68.00(19) . . ?
C29 Fe3 C26 68.22(17) . . ?
C30 Fe3 C26 124.96(17) . . ?
C34 Fe3 C26 161.37(16) . . ?
C33 Fe3 C26 156.33(16) . . ?
C32 Fe3 C26 121.23(16) . . ?
C25 Fe3 C26 40.32(17) . . ?
C31 Fe3 C26 108.11(16) . . ?
C28 Fe3 C27 40.73(19) . . ?
C29 Fe3 C27 68.86(18) . . ?
C30 Fe3 C27 161.49(19) . . ?
C34 Fe3 C27 156.46(18) . . ?
C33 Fe3 C27 120.79(16) . . ?
C32 Fe3 C27 107.26(16) . . ?
C25 Fe3 C27 68.33(17) . . ?
C31 Fe3 C27 124.44(18) . . ?
C26 Fe3 C27 40.41(18) . . ?
C41 Cr1 C38 88.14(15) . . ?
C41 Cr1 C39 92.11(15) . . ?
C38 Cr1 C39 89.24(14) . . ?
C41 Cr1 C37 92.93(15) . . ?
C38 Cr1 C37 91.88(15) . . ?
C39 Cr1 C37 174.87(14) . . ?
C41 Cr1 C40 88.84(15) . . ?
C38 Cr1 C40 176.49(14) . . ?
C39 Cr1 C40 89.09(14) . . ?
C37 Cr1 C40 90.06(15) . . ?
C41 Cr1 P1 178.33(12) . . ?
C38 Cr1 P1 91.37(10) . . ?
C39 Cr1 P1 89.48(10) . . ?
C37 Cr1 P1 85.49(10) . . ?
C40 Cr1 P1 91.71(10) . . ?
C12 P1 C24 103.22(15) . . ?
C12 P1 C36 100.55(15) . . ?
C24 P1 C36 103.07(15) . . ?
C12 P1 Cr1 117.70(11) . . ?
C24 P1 Cr1 112.40(10) . . ?
C36 P1 Cr1 117.79(11) . . ?
C5 C1 C2 107.5(3) . . ?
C5 C1 Fe1 69.40(18) . . ?
C2 C1 Fe1 70.02(18) . . ?
C5 C1 H1 126.2 . . ?
C2 C1 H1 126.2 . . ?
Fe1 C1 H1 125.9 . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe1 69.82(18) . . ?
C1 C2 Fe1 69.40(18) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 Fe1 69.35(18) . . ?
C2 C3 Fe1 69.81(18) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 70.21(18) . . ?
C5 C4 Fe1 69.49(19) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe1 69.87(18) . . ?
C1 C5 Fe1 70.00(18) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 107.8(3) . . ?
C10 C6 Fe1 69.46(18) . . ?
C7 C6 Fe1 69.30(19) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 126.7 . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe1 69.52(19) . . ?
C6 C7 Fe1 69.79(19) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 Fe1 69.71(18) . . ?
C7 C8 Fe1 69.91(19) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 69.79(19) . . ?
C10 C9 Fe1 69.67(17) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 107.5(3) . . ?
C6 C10 C11 127.7(3) . . ?
C9 C10 C11 124.8(3) . . ?
C6 C10 Fe1 69.91(18) . . ?
C9 C10 Fe1 69.16(18) . . ?
C11 C10 Fe1 127.9(2) . . ?
C10 C11 C12 111.5(3) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 P1 115.9(2) . . ?
C11 C12 H12A 108.3 . . ?
P1 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
P1 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C17 C13 C14 107.3(3) . . ?
C17 C13 Fe2 69.7(2) . . ?
C14 C13 Fe2 69.8(2) . . ?
C17 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
Fe2 C13 H13 125.7 . . ?
C15 C14 C13 108.0(4) . . ?
C15 C14 Fe2 69.7(2) . . ?
C13 C14 Fe2 69.3(2) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Fe2 C14 H14 126.6 . . ?
C16 C15 C14 108.1(3) . . ?
C16 C15 Fe2 69.7(2) . . ?
C14 C15 Fe2 69.7(2) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe2 C15 H15 126.3 . . ?
C17 C16 C15 107.9(3) . . ?
C17 C16 Fe2 69.62(19) . . ?
C15 C16 Fe2 69.8(2) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe2 C16 H16 126.0 . . ?
C16 C17 C13 108.7(3) . . ?
C16 C17 Fe2 69.88(19) . . ?
C13 C17 Fe2 69.6(2) . . ?
C16 C17 H17 125.6 . . ?
C13 C17 H17 125.6 . . ?
Fe2 C17 H17 126.4 . . ?
C19 C18 C22 108.7(3) . . ?
C19 C18 Fe2 69.53(18) . . ?
C22 C18 Fe2 70.04(18) . . ?
C19 C18 H18 125.7 . . ?
C22 C18 H18 125.7 . . ?
Fe2 C18 H18 126.3 . . ?
C18 C19 C20 108.0(3) . . ?
C18 C19 Fe2 69.87(17) . . ?
C20 C19 Fe2 69.84(17) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe2 C19 H19 125.9 . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 Fe2 69.57(17) . . ?
C19 C20 Fe2 69.49(17) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe2 C20 H20 126.4 . . ?
C20 C21 C22 108.9(3) . . ?
C20 C21 Fe2 69.83(18) . . ?
C22 C21 Fe2 70.22(18) . . ?
C20 C21 H21 125.5 . . ?
C22 C21 H21 125.5 . . ?
Fe2 C21 H21 126.0 . . ?
C21 C22 C18 106.7(3) . . ?
C21 C22 C23 126.4(3) . . ?
C18 C22 C23 126.7(3) . . ?
C21 C22 Fe2 69.11(18) . . ?
C18 C22 Fe2 69.19(18) . . ?
C23 C22 Fe2 130.4(2) . . ?
C22 C23 C24 113.4(3) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 P1 118.5(2) . . ?
C23 C24 H24A 107.7 . . ?
P1 C24 H24A 107.7 . . ?
C23 C24 H24B 107.7 . . ?
P1 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
C26 C25 C29 108.1(4) . . ?
C26 C25 Fe3 70.0(2) . . ?
C29 C25 Fe3 69.4(2) . . ?
C26 C25 H25 125.9 . . ?
C29 C25 H25 125.9 . . ?
Fe3 C25 H25 126.3 . . ?
C25 C26 C27 108.9(4) . . ?
C25 C26 Fe3 69.7(2) . . ?
C27 C26 Fe3 69.8(2) . . ?
C25 C26 H26 125.6 . . ?
C27 C26 H26 125.6 . . ?
Fe3 C26 H26 126.5 . . ?
C26 C27 C28 107.2(4) . . ?
C26 C27 Fe3 69.8(2) . . ?
C28 C27 Fe3 69.1(2) . . ?
C26 C27 H27 126.4 . . ?
C28 C27 H27 126.4 . . ?
Fe3 C27 H27 126.3 . . ?
C27 C28 C29 108.4(4) . . ?
C27 C28 Fe3 70.2(2) . . ?
C29 C28 Fe3 69.6(2) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
Fe3 C28 H28 126.0 . . ?
C25 C29 C28 107.4(4) . . ?
C25 C29 Fe3 70.0(2) . . ?
C28 C29 Fe3 69.4(2) . . ?
C25 C29 H29 126.3 . . ?
C28 C29 H29 126.3 . . ?
Fe3 C29 H29 125.9 . . ?
C34 C30 C31 108.2(3) . . ?
C34 C30 Fe3 69.71(17) . . ?
C31 C30 Fe3 69.86(19) . . ?
C34 C30 H30 125.9 . . ?
C31 C30 H30 125.9 . . ?
Fe3 C30 H30 126.1 . . ?
C32 C31 C30 108.2(3) . . ?
C32 C31 Fe3 69.64(19) . . ?
C30 C31 Fe3 69.16(18) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe3 C31 H31 126.9 . . ?
C31 C32 C33 108.1(3) . . ?
C31 C32 Fe3 69.91(19) . . ?
C33 C32 Fe3 69.40(18) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
Fe3 C32 H32 126.3 . . ?
C32 C33 C34 107.8(3) . . ?
C32 C33 Fe3 69.64(18) . . ?
C34 C33 Fe3 69.36(17) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
Fe3 C33 H33 126.5 . . ?
C30 C34 C33 107.6(3) . . ?
C30 C34 C35 127.5(3) . . ?
C33 C34 C35 125.0(3) . . ?
C30 C34 Fe3 69.54(18) . . ?
C33 C34 Fe3 69.39(17) . . ?
C35 C34 Fe3 126.4(2) . . ?
C34 C35 C36 111.7(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 P1 114.7(2) . . ?
C35 C36 H36A 108.6 . . ?
P1 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
P1 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O1 C37 Cr1 176.0(3) . . ?
O2 C38 Cr1 177.4(3) . . ?
O3 C39 Cr1 179.6(3) . . ?
O4 C40 Cr1 177.1(3) . . ?
O5 C41 Cr1 178.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.4(4) . . . . ?
Fe1 C1 C2 C3 -59.1(2) . . . . ?
C5 C1 C2 Fe1 59.5(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
Fe1 C2 C3 C4 -59.2(2) . . . . ?
C1 C2 C3 Fe1 58.9(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
Fe1 C3 C4 C5 -59.3(2) . . . . ?
C2 C3 C4 Fe1 59.5(2) . . . . ?
C3 C4 C5 C1 0.0(4) . . . . ?
Fe1 C4 C5 C1 -59.7(2) . . . . ?
C3 C4 C5 Fe1 59.8(2) . . . . ?
C2 C1 C5 C4 -0.2(4) . . . . ?
Fe1 C1 C5 C4 59.6(2) . . . . ?
C2 C1 C5 Fe1 -59.9(2) . . . . ?
C10 C6 C7 C8 0.1(4) . . . . ?
Fe1 C6 C7 C8 59.1(2) . . . . ?
C10 C6 C7 Fe1 -59.0(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
Fe1 C7 C8 C9 59.3(2) . . . . ?
C6 C7 C8 Fe1 -59.3(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
Fe1 C8 C9 C10 59.3(2) . . . . ?
C7 C8 C9 Fe1 -59.5(2) . . . . ?
C7 C6 C10 C9 -0.3(3) . . . . ?
Fe1 C6 C10 C9 -59.2(2) . . . . ?
C7 C6 C10 C11 -178.1(3) . . . . ?
Fe1 C6 C10 C11 123.0(3) . . . . ?
C7 C6 C10 Fe1 58.9(2) . . . . ?
C8 C9 C10 C6 0.3(3) . . . . ?
Fe1 C9 C10 C6 59.6(2) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
Fe1 C9 C10 C11 -122.5(3) . . . . ?
C8 C9 C10 Fe1 -59.3(2) . . . . ?
C6 C10 C11 C12 92.3(4) . . . . ?
C9 C10 C11 C12 -85.2(4) . . . . ?
Fe1 C10 C11 C12 -174.8(2) . . . . ?
C10 C11 C12 P1 149.5(2) . . . . ?
C24 P1 C12 C11 -174.1(2) . . . . ?
C36 P1 C12 C11 -67.8(3) . . . . ?
Cr1 P1 C12 C11 61.5(3) . . . . ?
C17 C13 C14 C15 0.8(4) . . . . ?
Fe2 C13 C14 C15 -59.2(2) . . . . ?
C17 C13 C14 Fe2 59.9(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
Fe2 C14 C15 C16 -59.3(2) . . . . ?
C13 C14 C15 Fe2 58.9(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
Fe2 C15 C16 C17 -59.5(2) . . . . ?
C14 C15 C16 Fe2 59.3(2) . . . . ?
C15 C16 C17 C13 0.6(4) . . . . ?
Fe2 C16 C17 C13 -59.0(2) . . . . ?
C15 C16 C17 Fe2 59.6(2) . . . . ?
C14 C13 C17 C16 -0.9(4) . . . . ?
Fe2 C13 C17 C16 59.1(2) . . . . ?
C14 C13 C17 Fe2 -60.0(2) . . . . ?
C22 C18 C19 C20 0.4(3) . . . . ?
Fe2 C18 C19 C20 59.7(2) . . . . ?
C22 C18 C19 Fe2 -59.3(2) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
Fe2 C19 C20 C21 59.3(2) . . . . ?
C18 C19 C20 Fe2 -59.7(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
Fe2 C20 C21 C22 59.5(2) . . . . ?
C19 C20 C21 Fe2 -59.2(2) . . . . ?
C20 C21 C22 C18 0.0(3) . . . . ?
Fe2 C21 C22 C18 59.2(2) . . . . ?
C20 C21 C22 C23 175.2(3) . . . . ?
Fe2 C21 C22 C23 -125.5(3) . . . . ?
C20 C21 C22 Fe2 -59.3(2) . . . . ?
C19 C18 C22 C21 -0.2(3) . . . . ?
Fe2 C18 C22 C21 -59.2(2) . . . . ?
C19 C18 C22 C23 -175.4(3) . . . . ?
Fe2 C18 C22 C23 125.6(3) . . . . ?
C19 C18 C22 Fe2 59.0(2) . . . . ?
C21 C22 C23 C24 148.8(3) . . . . ?
C18 C22 C23 C24 -36.9(4) . . . . ?
Fe2 C22 C23 C24 56.2(4) . . . . ?
C22 C23 C24 P1 173.9(2) . . . . ?
C12 P1 C24 C23 54.7(3) . . . . ?
C36 P1 C24 C23 -49.7(3) . . . . ?
Cr1 P1 C24 C23 -177.5(2) . . . . ?
C29 C25 C26 C27 0.1(4) . . . . ?
Fe3 C25 C26 C27 -59.0(3) . . . . ?
C29 C25 C26 Fe3 59.1(2) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
Fe3 C26 C27 C28 -59.2(3) . . . . ?
C25 C26 C27 Fe3 58.9(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
Fe3 C27 C28 C29 -59.3(3) . . . . ?
C26 C27 C28 Fe3 59.6(3) . . . . ?
C26 C25 C29 C28 0.1(4) . . . . ?
Fe3 C25 C29 C28 59.6(2) . . . . ?
C26 C25 C29 Fe3 -59.4(3) . . . . ?
C27 C28 C29 C25 -0.3(4) . . . . ?
Fe3 C28 C29 C25 -59.9(2) . . . . ?
C27 C28 C29 Fe3 59.6(3) . . . . ?
C34 C30 C31 C32 -0.5(4) . . . . ?
Fe3 C30 C31 C32 58.8(2) . . . . ?
C34 C30 C31 Fe3 -59.4(2) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
Fe3 C31 C32 C33 59.1(2) . . . . ?
C30 C31 C32 Fe3 -58.5(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
Fe3 C32 C33 C34 59.0(2) . . . . ?
C31 C32 C33 Fe3 -59.4(2) . . . . ?
C31 C30 C34 C33 0.3(3) . . . . ?
Fe3 C30 C34 C33 -59.2(2) . . . . ?
C31 C30 C34 C35 -179.7(3) . . . . ?
Fe3 C30 C34 C35 120.8(3) . . . . ?
C31 C30 C34 Fe3 59.5(2) . . . . ?
C32 C33 C34 C30 0.1(3) . . . . ?
Fe3 C33 C34 C30 59.3(2) . . . . ?
C32 C33 C34 C35 -179.9(3) . . . . ?
Fe3 C33 C34 C35 -120.7(3) . . . . ?
C32 C33 C34 Fe3 -59.2(2) . . . . ?
C30 C34 C35 C36 85.5(4) . . . . ?
C33 C34 C35 C36 -94.5(4) . . . . ?
Fe3 C34 C35 C36 176.5(2) . . . . ?
C34 C35 C36 P1 161.7(2) . . . . ?
C12 P1 C36 C35 -172.2(2) . . . . ?
C24 P1 C36 C35 -65.8(3) . . . . ?
Cr1 P1 C36 C35 58.5(3) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.068


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1423359'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-11-26 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            'C41 H39 Fe3 Mo O5 P'
_chemical_formula_weight         906.18
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.300(8)
_cell_length_b                   15.312(5)
_cell_length_c                   25.118(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.367(10)
_cell_angle_gamma                90
_cell_volume                     7563(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9131
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      23.49
_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             3680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79132
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         23.621
_diffrn_reflns_theta_full        23.621
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5671
_reflns_number_gt                4552
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0229P)²+18.9068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.46864(2) 0.82461(2) 0.35569(2) 0.01953(10) Uani 1 1 d . . . . .
P1 P 0.49826(5) 0.70554(6) 0.42640(4) 0.0190(2) Uani 1 1 d . . . . .
Fe1 Fe 0.73868(3) 0.53627(3) 0.42911(2) 0.02083(13) Uani 1 1 d . . . . .
Fe2 Fe 0.41666(2) 0.81673(3) 0.62753(2) 0.01855(13) Uani 1 1 d . . . . .
Fe3 Fe 0.31433(3) 0.41413(3) 0.32226(2) 0.02307(14) Uani 1 1 d . . . . .
O1 O 0.42373(16) 0.68745(19) 0.25788(11) 0.0462(8) Uani 1 1 d . . . . .
O2 O 0.61963(14) 0.81667(17) 0.34109(12) 0.0387(7) Uani 1 1 d . . . . .
O3 O 0.51591(15) 0.97239(17) 0.44658(11) 0.0388(7) Uani 1 1 d . . . . .
O4 O 0.32216(14) 0.80560(19) 0.37860(12) 0.0434(8) Uani 1 1 d . . . . .
O5 O 0.42914(15) 0.9781(2) 0.26964(13) 0.0552(9) Uani 1 1 d . . . . .
C1 C 0.7550(2) 0.6487(3) 0.39100(19) 0.0426(11) Uani 1 1 d . . . . .
H1 H 0.7248 0.6739 0.3597 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8069(2) 0.5880(3) 0.39033(17) 0.0406(11) Uani 1 1 d . . . . .
H2 H 0.8179 0.5653 0.3584 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8397(2) 0.5667(3) 0.44518(17) 0.0364(10) Uani 1 1 d . . . . .
H3 H 0.8765 0.5271 0.4566 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8082(2) 0.6143(3) 0.48009(18) 0.0381(11) Uani 1 1 d . . . . .
H4 H 0.8199 0.6126 0.5191 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7559(2) 0.6654(3) 0.44627(19) 0.0413(11) Uani 1 1 d . . . . .
H5 H 0.7264 0.7042 0.4588 0.050 Uiso 1 1 calc R U . . .
C6 C 0.64908(17) 0.4845(2) 0.38502(14) 0.0189(8) Uani 1 1 d . . . . .
H6 H 0.6209 0.5079 0.3521 0.023 Uiso 1 1 calc R U . . .
C7 C 0.70225(18) 0.4241(2) 0.38815(14) 0.0206(8) Uani 1 1 d . . . . .
H7 H 0.7161 0.3998 0.3579 0.025 Uiso 1 1 calc R U . . .
C8 C 0.73140(19) 0.4060(2) 0.44437(15) 0.0233(9) Uani 1 1 d . . . . .
H8 H 0.7714(18) 0.367(2) 0.4579(14) 0.028 Uiso 1 1 d . U . . .
C9 C 0.69574(18) 0.4557(2) 0.47583(14) 0.0216(8) Uani 1 1 d . . . . .
H9 H 0.7047 0.4559 0.5148 0.026 Uiso 1 1 calc R U . . .
C10 C 0.64452(17) 0.5049(2) 0.43956(14) 0.0183(8) Uani 1 1 d . . . . .
C11 C 0.59207(18) 0.5608(2) 0.45540(14) 0.0231(8) Uani 1 1 d . . . . .
H11A H 0.6108 0.5831 0.4931 0.028 Uiso 1 1 calc R U . . .
H11B H 0.5519 0.5244 0.4559 0.028 Uiso 1 1 calc R U . . .
C12 C 0.56918(18) 0.6380(2) 0.41689(14) 0.0215(8) Uani 1 1 d . . . . .
H12A H 0.5567 0.6152 0.3788 0.026 Uiso 1 1 calc R U . . .
H12B H 0.6089 0.6768 0.4199 0.026 Uiso 1 1 calc R U . . .
C13 C 0.38240(19) 0.9397(2) 0.63736(16) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.4097 0.9905 0.6464 0.034 Uiso 1 1 calc R U . . .
C14 C 0.36424(18) 0.8815(2) 0.67506(15) 0.0250(9) Uani 1 1 d . . . . .
H14 H 0.3772 0.8868 0.7140 0.030 Uiso 1 1 calc R U . . .
C15 C 0.32393(17) 0.8147(2) 0.64538(14) 0.0230(8) Uani 1 1 d . . . . .
H15 H 0.3052 0.7667 0.6606 0.028 Uiso 1 1 calc R U . . .
C16 C 0.31625(18) 0.8314(2) 0.58879(15) 0.0237(8) Uani 1 1 d . . . . .
H16 H 0.2911 0.7967 0.5593 0.028 Uiso 1 1 calc R U . . .
C17 C 0.35247(18) 0.9086(2) 0.58379(15) 0.0252(9) Uani 1 1 d . . . . .
H17 H 0.3561 0.9349 0.5504 0.030 Uiso 1 1 calc R U . . .
C18 C 0.51648(17) 0.8211(2) 0.62527(14) 0.0251(9) Uani 1 1 d . . . . .
H18 H 0.5425 0.8721 0.6233 0.030 Uiso 1 1 calc R U . . .
C19 C 0.50954(19) 0.7795(3) 0.67429(15) 0.0334(10) Uani 1 1 d . . . . .
H19 H 0.5299 0.7979 0.7108 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4671(2) 0.7063(3) 0.65913(17) 0.0345(10) Uani 1 1 d . . . . .
H20 H 0.4540 0.6666 0.6837 0.041 Uiso 1 1 calc R U . . .
C21 C 0.44745(19) 0.7019(2) 0.60132(16) 0.0266(9) Uani 1 1 d . . . . .
H21 H 0.4188 0.6587 0.5803 0.032 Uiso 1 1 calc R U . . .
C22 C 0.47755(17) 0.7729(2) 0.57985(14) 0.0194(8) Uani 1 1 d . . . . .
C23 C 0.47108(18) 0.7899(2) 0.51977(14) 0.0241(9) Uani 1 1 d . . . . .
H23A H 0.4773 0.8531 0.5140 0.029 Uiso 1 1 calc R U . . .
H23B H 0.4249 0.7733 0.4985 0.029 Uiso 1 1 calc R U . . .
C24 C 0.52469(18) 0.7373(2) 0.49868(13) 0.0222(8) Uani 1 1 d . . . . .
H24A H 0.5361 0.6839 0.5213 0.027 Uiso 1 1 calc R U . . .
H24B H 0.5666 0.7728 0.5043 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2498(2) 0.4525(3) 0.25044(15) 0.0437(12) Uani 1 1 d . . . . .
H25 H 0.2151 0.4954 0.2462 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2426(3) 0.3629(3) 0.25866(17) 0.0513(13) Uani 1 1 d . . . . .
H26 H 0.2017 0.3346 0.2610 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3047(3) 0.3217(3) 0.26289(18) 0.0582(14) Uani 1 1 d . . . . .
H27 H 0.3138 0.2612 0.2688 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3513(2) 0.3858(4) 0.25685(16) 0.0521(13) Uani 1 1 d . . . . .
H28 H 0.3977 0.3759 0.2575 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3184(2) 0.4675(3) 0.24957(15) 0.0417(11) Uani 1 1 d . . . . .
H29 H 0.3383 0.5222 0.2450 0.050 Uiso 1 1 calc R U . . .
C30 C 0.29594(18) 0.4894(2) 0.38352(14) 0.0236(9) Uani 1 1 d . . . . .
H30 H 0.2644 0.5363 0.3794 0.028 Uiso 1 1 calc R U . . .
C31 C 0.28221(19) 0.4010(2) 0.39232(14) 0.0286(9) Uani 1 1 d . . . . .
H31 H 0.2397 0.3782 0.3952 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3417(2) 0.3522(2) 0.39607(14) 0.0282(9) Uani 1 1 d . . . . .
H32 H 0.3465 0.2910 0.4017 0.034 Uiso 1 1 calc R U . . .
C33 C 0.39307(19) 0.4107(2) 0.38993(14) 0.0234(9) Uani 1 1 d . . . . .
H33 H 0.4387 0.3953 0.3910 0.028 Uiso 1 1 calc R U . . .
C34 C 0.36543(18) 0.4959(2) 0.38191(13) 0.0200(8) Uani 1 1 d . . . . .
C35 C 0.4034(2) 0.5771(2) 0.37410(15) 0.0282(9) Uani 1 1 d . . . . .
H35A H 0.3723 0.6167 0.3484 0.034 Uiso 1 1 calc R U . . .
H35B H 0.4411 0.5613 0.3574 0.034 Uiso 1 1 calc R U . . .
C36 C 0.43215(18) 0.6246(2) 0.42848(14) 0.0223(8) Uani 1 1 d . . . . .
H36A H 0.4514 0.5807 0.4571 0.027 Uiso 1 1 calc R U . . .
H36B H 0.3944 0.6544 0.4396 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4402(2) 0.7356(3) 0.29371(16) 0.0304(9) Uani 1 1 d . . . . .
C38 C 0.5653(2) 0.8206(2) 0.34595(15) 0.0252(9) Uani 1 1 d . . . . .
C39 C 0.49812(19) 0.9180(2) 0.41480(16) 0.0263(9) Uani 1 1 d . . . . .
C40 C 0.3737(2) 0.8167(2) 0.36933(15) 0.0278(9) Uani 1 1 d . . . . .
C41 C 0.4432(2) 0.9220(3) 0.30023(17) 0.0327(10) Uani 1 1 d . . . . .


_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
Mo1 C41 2.018(4) . ?
Mo1 C38 2.037(4) . ?
Mo1 C39 2.041(4) . ?
Mo1 C37 2.042(4) . ?
Mo1 C40 2.043(4) . ?
Mo1 P1 2.5121(11) . ?
P1 C24 1.827(3) . ?
P1 C12 1.835(3) . ?
P1 C36 1.837(4) . ?
Fe1 C5 2.035(4) . ?
Fe1 C1 2.036(4) . ?
Fe1 C2 2.040(4) . ?
Fe1 C6 2.040(3) . ?
Fe1 C4 2.040(4) . ?
Fe1 C9 2.041(3) . ?
Fe1 C3 2.042(4) . ?
Fe1 C8 2.044(4) . ?
Fe1 C7 2.044(3) . ?
Fe1 C10 2.050(3) . ?
Fe2 C21 2.029(3) . ?
Fe2 C20 2.033(4) . ?
Fe2 C22 2.036(3) . ?
Fe2 C19 2.040(4) . ?
Fe2 C15 2.041(3) . ?
Fe2 C16 2.041(4) . ?
Fe2 C18 2.042(3) . ?
Fe2 C17 2.043(3) . ?
Fe2 C14 2.043(3) . ?
Fe2 C13 2.044(4) . ?
Fe3 C28 2.016(4) . ?
Fe3 C29 2.021(4) . ?
Fe3 C33 2.025(4) . ?
Fe3 C34 2.029(3) . ?
Fe3 C30 2.029(3) . ?
Fe3 C27 2.030(4) . ?
Fe3 C31 2.033(4) . ?
Fe3 C26 2.033(4) . ?
Fe3 C32 2.033(4) . ?
Fe3 C25 2.035(4) . ?
O1 C37 1.147(4) . ?
O2 C38 1.142(4) . ?
O3 C39 1.148(4) . ?
O4 C40 1.140(4) . ?
O5 C41 1.141(4) . ?
C1 C5 1.408(6) . ?
C1 C2 1.408(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(5) . ?
C6 C10 1.430(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.417(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(5) . ?
C8 H8 1.00(3) . ?
C9 C10 1.417(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.495(5) . ?
C11 C12 1.526(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.414(5) . ?
C13 C17 1.415(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.423(5) . ?
C18 C19 1.424(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.417(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.505(5) . ?
C23 C24 1.549(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.401(6) . ?
C25 C29 1.416(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.410(5) . ?
C30 C34 1.425(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.501(5) . ?
C35 C36 1.530(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C41 Mo1 C38 91.65(15) . . ?
C41 Mo1 C39 87.89(15) . . ?
C38 Mo1 C39 89.49(14) . . ?
C41 Mo1 C37 89.51(16) . . ?
C38 Mo1 C37 89.25(15) . . ?
C39 Mo1 C37 177.08(14) . . ?
C41 Mo1 C40 93.95(15) . . ?
C38 Mo1 C40 174.22(14) . . ?
C39 Mo1 C40 92.18(15) . . ?
C37 Mo1 C40 89.33(15) . . ?
C41 Mo1 P1 178.30(11) . . ?
C38 Mo1 P1 89.69(10) . . ?
C39 Mo1 P1 91.07(10) . . ?
C37 Mo1 P1 91.56(11) . . ?
C40 Mo1 P1 84.75(10) . . ?
C24 P1 C12 103.48(16) . . ?
C24 P1 C36 100.84(16) . . ?
C12 P1 C36 103.05(16) . . ?
C24 P1 Mo1 117.97(12) . . ?
C12 P1 Mo1 112.00(11) . . ?
C36 P1 Mo1 117.47(12) . . ?
C5 Fe1 C1 40.45(17) . . ?
C5 Fe1 C2 67.85(17) . . ?
C1 Fe1 C2 40.40(16) . . ?
C5 Fe1 C6 125.10(15) . . ?
C1 Fe1 C6 107.47(16) . . ?
C2 Fe1 C6 120.70(15) . . ?
C5 Fe1 C4 40.77(16) . . ?
C1 Fe1 C4 68.41(18) . . ?
C2 Fe1 C4 68.07(17) . . ?
C6 Fe1 C4 162.33(15) . . ?
C5 Fe1 C9 122.74(16) . . ?
C1 Fe1 C9 157.48(16) . . ?
C2 Fe1 C9 161.14(16) . . ?
C6 Fe1 C9 68.10(14) . . ?
C4 Fe1 C9 108.72(16) . . ?
C5 Fe1 C3 68.03(17) . . ?
C1 Fe1 C3 68.15(17) . . ?
C2 Fe1 C3 40.47(16) . . ?
C6 Fe1 C3 155.73(15) . . ?
C4 Fe1 C3 40.39(15) . . ?
C9 Fe1 C3 125.09(16) . . ?
C5 Fe1 C8 157.69(17) . . ?
C1 Fe1 C8 160.23(17) . . ?
C2 Fe1 C8 123.90(16) . . ?
C6 Fe1 C8 68.08(14) . . ?
C4 Fe1 C8 121.66(17) . . ?
C9 Fe1 C8 40.62(13) . . ?
C3 Fe1 C8 107.52(16) . . ?
C5 Fe1 C7 160.83(16) . . ?
C1 Fe1 C7 123.67(16) . . ?
C2 Fe1 C7 106.82(16) . . ?
C6 Fe1 C7 40.37(13) . . ?
C4 Fe1 C7 156.28(16) . . ?
C9 Fe1 C7 68.20(14) . . ?
C3 Fe1 C7 120.72(15) . . ?
C8 Fe1 C7 40.55(14) . . ?
C5 Fe1 C10 108.48(15) . . ?
C1 Fe1 C10 121.61(16) . . ?
C2 Fe1 C10 156.47(16) . . ?
C6 Fe1 C10 40.93(13) . . ?
C4 Fe1 C10 125.38(15) . . ?
C9 Fe1 C10 40.53(13) . . ?
C3 Fe1 C10 161.84(15) . . ?
C8 Fe1 C10 68.53(14) . . ?
C7 Fe1 C10 68.60(13) . . ?
C21 Fe2 C20 40.58(15) . . ?
C21 Fe2 C22 40.80(13) . . ?
C20 Fe2 C22 68.60(14) . . ?
C21 Fe2 C19 68.27(16) . . ?
C20 Fe2 C19 40.44(16) . . ?
C22 Fe2 C19 68.74(14) . . ?
C21 Fe2 C15 115.66(14) . . ?
C20 Fe2 C15 107.70(15) . . ?
C22 Fe2 C15 148.40(14) . . ?
C19 Fe2 C15 129.82(15) . . ?
C21 Fe2 C16 106.97(15) . . ?
C20 Fe2 C16 128.60(16) . . ?
C22 Fe2 C16 115.84(14) . . ?
C19 Fe2 C16 167.45(16) . . ?
C15 Fe2 C16 40.54(14) . . ?
C21 Fe2 C18 68.41(15) . . ?
C20 Fe2 C18 68.37(15) . . ?
C22 Fe2 C18 40.83(13) . . ?
C19 Fe2 C18 40.84(14) . . ?
C15 Fe2 C18 169.20(14) . . ?
C16 Fe2 C18 149.69(14) . . ?
C21 Fe2 C17 128.95(15) . . ?
C20 Fe2 C17 167.10(17) . . ?
C22 Fe2 C17 108.05(14) . . ?
C19 Fe2 C17 151.32(16) . . ?
C15 Fe2 C17 68.20(14) . . ?
C16 Fe2 C17 40.52(14) . . ?
C18 Fe2 C17 117.85(15) . . ?
C21 Fe2 C14 149.03(14) . . ?
C20 Fe2 C14 117.44(15) . . ?
C22 Fe2 C14 169.74(14) . . ?
C19 Fe2 C14 109.90(15) . . ?
C15 Fe2 C14 40.21(14) . . ?
C16 Fe2 C14 67.79(14) . . ?
C18 Fe2 C14 131.64(15) . . ?
C17 Fe2 C14 67.95(14) . . ?
C21 Fe2 C13 168.19(15) . . ?
C20 Fe2 C13 150.78(16) . . ?
C22 Fe2 C13 130.47(14) . . ?
C19 Fe2 C13 118.79(16) . . ?
C15 Fe2 C13 68.13(14) . . ?
C16 Fe2 C13 68.10(15) . . ?
C18 Fe2 C13 110.03(15) . . ?
C17 Fe2 C13 40.51(14) . . ?
C14 Fe2 C13 40.49(14) . . ?
C28 Fe3 C29 40.85(17) . . ?
C28 Fe3 C33 107.61(17) . . ?
C29 Fe3 C33 124.66(16) . . ?
C28 Fe3 C34 120.61(19) . . ?
C29 Fe3 C34 106.86(16) . . ?
C33 Fe3 C34 40.85(13) . . ?
C28 Fe3 C30 156.3(2) . . ?
C29 Fe3 C30 120.80(17) . . ?
C33 Fe3 C30 68.51(14) . . ?
C34 Fe3 C30 41.10(14) . . ?
C28 Fe3 C27 40.41(19) . . ?
C29 Fe3 C27 68.66(19) . . ?
C33 Fe3 C27 120.71(18) . . ?
C34 Fe3 C27 155.7(2) . . ?
C30 Fe3 C27 161.9(2) . . ?
C28 Fe3 C31 161.56(19) . . ?
C29 Fe3 C31 156.36(17) . . ?
C33 Fe3 C31 68.07(15) . . ?
C34 Fe3 C31 68.71(14) . . ?
C30 Fe3 C31 40.63(14) . . ?
C27 Fe3 C31 125.02(19) . . ?
C28 Fe3 C26 67.4(2) . . ?
C29 Fe3 C26 68.15(18) . . ?
C33 Fe3 C26 155.75(19) . . ?
C34 Fe3 C26 162.51(19) . . ?
C30 Fe3 C26 125.77(18) . . ?
C27 Fe3 C26 39.98(19) . . ?
C31 Fe3 C26 108.73(17) . . ?
C28 Fe3 C32 124.76(18) . . ?
C29 Fe3 C32 161.71(17) . . ?
C33 Fe3 C32 40.73(14) . . ?
C34 Fe3 C32 68.92(14) . . ?
C30 Fe3 C32 68.49(15) . . ?
C27 Fe3 C32 107.43(18) . . ?
C31 Fe3 C32 40.36(15) . . ?
C26 Fe3 C32 121.11(18) . . ?
C28 Fe3 C25 68.13(18) . . ?
C29 Fe3 C25 40.87(17) . . ?
C33 Fe3 C25 162.20(17) . . ?
C34 Fe3 C25 125.12(17) . . ?
C30 Fe3 C25 108.02(16) . . ?
C27 Fe3 C25 68.06(19) . . ?
C31 Fe3 C25 121.46(17) . . ?
C26 Fe3 C25 40.29(18) . . ?
C32 Fe3 C25 155.91(18) . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 Fe1 69.7(2) . . ?
C2 C1 Fe1 69.9(2) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 Fe1 69.9(2) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 Fe1 69.7(2) . . ?
C2 C3 Fe1 69.7(2) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 107.5(4) . . ?
C3 C4 Fe1 69.9(2) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 126.0 . . ?
C1 C5 C4 108.3(4) . . ?
C1 C5 Fe1 69.8(2) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 108.7(3) . . ?
C7 C6 Fe1 70.0(2) . . ?
C10 C6 Fe1 69.89(19) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.0(3) . . ?
C6 C7 Fe1 69.67(19) . . ?
C8 C7 Fe1 69.7(2) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe1 69.7(2) . . ?
C9 C8 Fe1 69.60(19) . . ?
C7 C8 H8 124.0(19) . . ?
C9 C8 H8 128.1(19) . . ?
Fe1 C8 H8 124.1(19) . . ?
C10 C9 C8 108.8(3) . . ?
C10 C9 Fe1 70.06(19) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 106.8(3) . . ?
C9 C10 C11 126.2(3) . . ?
C6 C10 C11 126.8(3) . . ?
C9 C10 Fe1 69.41(19) . . ?
C6 C10 Fe1 69.18(19) . . ?
C11 C10 Fe1 130.4(2) . . ?
C10 C11 C12 113.6(3) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 P1 118.6(2) . . ?
C11 C12 H12A 107.7 . . ?
P1 C12 H12A 107.7 . . ?
C11 C12 H12B 107.7 . . ?
P1 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C14 C13 C17 107.6(3) . . ?
C14 C13 Fe2 69.7(2) . . ?
C17 C13 Fe2 69.7(2) . . ?
C14 C13 H13 126.2 . . ?
C17 C13 H13 126.2 . . ?
Fe2 C13 H13 126.0 . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 Fe2 69.8(2) . . ?
C13 C14 Fe2 69.8(2) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe2 C14 H14 126.3 . . ?
C14 C15 C16 107.8(3) . . ?
C14 C15 Fe2 70.0(2) . . ?
C16 C15 Fe2 69.8(2) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe2 C15 H15 125.8 . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 Fe2 69.8(2) . . ?
C15 C16 Fe2 69.7(2) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe2 C16 H16 126.1 . . ?
C16 C17 C13 107.9(3) . . ?
C16 C17 Fe2 69.7(2) . . ?
C13 C17 Fe2 69.8(2) . . ?
C16 C17 H17 126.0 . . ?
C13 C17 H17 126.0 . . ?
Fe2 C17 H17 126.0 . . ?
C22 C18 C19 107.8(3) . . ?
C22 C18 Fe2 69.36(19) . . ?
C19 C18 Fe2 69.5(2) . . ?
C22 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe2 C18 H18 126.6 . . ?
C20 C19 C18 107.9(3) . . ?
C20 C19 Fe2 69.5(2) . . ?
C18 C19 Fe2 69.7(2) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe2 C19 H19 126.3 . . ?
C19 C20 C21 108.3(3) . . ?
C19 C20 Fe2 70.0(2) . . ?
C21 C20 Fe2 69.6(2) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
Fe2 C20 H20 126.2 . . ?
C20 C21 C22 108.5(3) . . ?
C20 C21 Fe2 69.9(2) . . ?
C22 C21 Fe2 69.87(19) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe2 C21 H21 126.1 . . ?
C21 C22 C18 107.4(3) . . ?
C21 C22 C23 125.2(3) . . ?
C18 C22 C23 127.4(3) . . ?
C21 C22 Fe2 69.33(19) . . ?
C18 C22 Fe2 69.80(19) . . ?
C23 C22 Fe2 128.2(2) . . ?
C22 C23 C24 111.0(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 P1 114.9(2) . . ?
C23 C24 H24A 108.6 . . ?
P1 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
P1 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C29 107.4(4) . . ?
C26 C25 Fe3 69.8(2) . . ?
C29 C25 Fe3 69.0(2) . . ?
C26 C25 H25 126.3 . . ?
C29 C25 H25 126.3 . . ?
Fe3 C25 H25 126.5 . . ?
C27 C26 C25 109.3(4) . . ?
C27 C26 Fe3 69.9(3) . . ?
C25 C26 Fe3 69.9(2) . . ?
C27 C26 H26 125.4 . . ?
C25 C26 H26 125.4 . . ?
Fe3 C26 H26 126.4 . . ?
C26 C27 C28 107.4(4) . . ?
C26 C27 Fe3 70.1(3) . . ?
C28 C27 Fe3 69.3(2) . . ?
C26 C27 H27 126.3 . . ?
C28 C27 H27 126.3 . . ?
Fe3 C27 H27 125.9 . . ?
C27 C28 C29 109.0(4) . . ?
C27 C28 Fe3 70.3(2) . . ?
C29 C28 Fe3 69.8(2) . . ?
C27 C28 H28 125.5 . . ?
C29 C28 H28 125.5 . . ?
Fe3 C28 H28 126.0 . . ?
C28 C29 C25 106.9(4) . . ?
C28 C29 Fe3 69.4(2) . . ?
C25 C29 Fe3 70.1(2) . . ?
C28 C29 H29 126.5 . . ?
C25 C29 H29 126.5 . . ?
Fe3 C29 H29 125.5 . . ?
C31 C30 C34 107.9(3) . . ?
C31 C30 Fe3 69.8(2) . . ?
C34 C30 Fe3 69.42(19) . . ?
C31 C30 H30 126.1 . . ?
C34 C30 H30 126.1 . . ?
Fe3 C30 H30 126.3 . . ?
C32 C31 C30 108.7(3) . . ?
C32 C31 Fe3 69.8(2) . . ?
C30 C31 Fe3 69.6(2) . . ?
C32 C31 H31 125.6 . . ?
C30 C31 H31 125.6 . . ?
Fe3 C31 H31 126.5 . . ?
C31 C32 C33 107.6(3) . . ?
C31 C32 Fe3 69.8(2) . . ?
C33 C32 Fe3 69.3(2) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
Fe3 C32 H32 126.2 . . ?
C32 C33 C34 108.8(3) . . ?
C32 C33 Fe3 70.0(2) . . ?
C34 C33 Fe3 69.7(2) . . ?
C32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
Fe3 C33 H33 126.3 . . ?
C33 C34 C30 107.0(3) . . ?
C33 C34 C35 125.8(3) . . ?
C30 C34 C35 127.3(3) . . ?
C33 C34 Fe3 69.4(2) . . ?
C30 C34 Fe3 69.47(19) . . ?
C35 C34 Fe3 126.8(2) . . ?
C34 C35 C36 111.8(3) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 P1 114.5(2) . . ?
C35 C36 H36A 108.6 . . ?
P1 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
P1 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O1 C37 Mo1 178.1(3) . . ?
O2 C38 Mo1 178.5(3) . . ?
O3 C39 Mo1 177.2(3) . . ?
O4 C40 Mo1 174.4(3) . . ?
O5 C41 Mo1 178.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.3(4) . . . . ?
Fe1 C1 C2 C3 -59.4(3) . . . . ?
C5 C1 C2 Fe1 59.7(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
Fe1 C2 C3 C4 -59.4(3) . . . . ?
C1 C2 C3 Fe1 59.3(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
Fe1 C3 C4 C5 -59.5(3) . . . . ?
C2 C3 C4 Fe1 59.3(3) . . . . ?
C2 C1 C5 C4 -0.4(4) . . . . ?
Fe1 C1 C5 C4 59.4(3) . . . . ?
C2 C1 C5 Fe1 -59.8(3) . . . . ?
C3 C4 C5 C1 0.3(4) . . . . ?
Fe1 C4 C5 C1 -59.4(3) . . . . ?
C3 C4 C5 Fe1 59.8(3) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
Fe1 C6 C7 C8 59.4(2) . . . . ?
C10 C6 C7 Fe1 -59.4(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
Fe1 C7 C8 C9 59.4(2) . . . . ?
C6 C7 C8 Fe1 -59.4(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
Fe1 C8 C9 C10 59.4(2) . . . . ?
C7 C8 C9 Fe1 -59.5(2) . . . . ?
C8 C9 C10 C6 0.1(4) . . . . ?
Fe1 C9 C10 C6 59.3(2) . . . . ?
C8 C9 C10 C11 175.1(3) . . . . ?
Fe1 C9 C10 C11 -125.7(3) . . . . ?
C8 C9 C10 Fe1 -59.2(2) . . . . ?
C7 C6 C10 C9 -0.1(4) . . . . ?
Fe1 C6 C10 C9 -59.5(2) . . . . ?
C7 C6 C10 C11 -175.1(3) . . . . ?
Fe1 C6 C10 C11 125.5(3) . . . . ?
C7 C6 C10 Fe1 59.4(2) . . . . ?
C9 C10 C11 C12 150.4(3) . . . . ?
C6 C10 C11 C12 -35.6(5) . . . . ?
Fe1 C10 C11 C12 57.5(4) . . . . ?
C10 C11 C12 P1 173.3(2) . . . . ?
C24 P1 C12 C11 53.9(3) . . . . ?
C36 P1 C12 C11 -50.9(3) . . . . ?
Mo1 P1 C12 C11 -178.0(2) . . . . ?
C17 C13 C14 C15 0.4(4) . . . . ?
Fe2 C13 C14 C15 -59.2(2) . . . . ?
C17 C13 C14 Fe2 59.6(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
Fe2 C14 C15 C16 -59.7(2) . . . . ?
C13 C14 C15 Fe2 59.2(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
Fe2 C15 C16 C17 -59.5(2) . . . . ?
C14 C15 C16 Fe2 59.9(2) . . . . ?
C15 C16 C17 C13 -0.2(4) . . . . ?
Fe2 C16 C17 C13 -59.6(2) . . . . ?
C15 C16 C17 Fe2 59.4(2) . . . . ?
C14 C13 C17 C16 -0.2(4) . . . . ?
Fe2 C13 C17 C16 59.5(2) . . . . ?
C14 C13 C17 Fe2 -59.7(2) . . . . ?
C22 C18 C19 C20 0.3(4) . . . . ?
Fe2 C18 C19 C20 59.2(3) . . . . ?
C22 C18 C19 Fe2 -59.0(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
Fe2 C19 C20 C21 59.2(3) . . . . ?
C18 C19 C20 Fe2 -59.3(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
Fe2 C20 C21 C22 59.4(2) . . . . ?
C19 C20 C21 Fe2 -59.5(3) . . . . ?
C20 C21 C22 C18 0.3(4) . . . . ?
Fe2 C21 C22 C18 59.7(2) . . . . ?
C20 C21 C22 C23 177.8(3) . . . . ?
Fe2 C21 C22 C23 -122.8(3) . . . . ?
C20 C21 C22 Fe2 -59.4(2) . . . . ?
C19 C18 C22 C21 -0.3(4) . . . . ?
Fe2 C18 C22 C21 -59.4(2) . . . . ?
C19 C18 C22 C23 -177.8(3) . . . . ?
Fe2 C18 C22 C23 123.2(3) . . . . ?
C19 C18 C22 Fe2 59.0(2) . . . . ?
C21 C22 C23 C24 -84.8(4) . . . . ?
C18 C22 C23 C24 92.2(4) . . . . ?
Fe2 C22 C23 C24 -175.0(2) . . . . ?
C22 C23 C24 P1 149.6(3) . . . . ?
C12 P1 C24 C23 -175.5(2) . . . . ?
C36 P1 C24 C23 -69.1(3) . . . . ?
Mo1 P1 C24 C23 60.2(3) . . . . ?
C29 C25 C26 C27 0.0(5) . . . . ?
Fe3 C25 C26 C27 -59.0(3) . . . . ?
C29 C25 C26 Fe3 58.9(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
Fe3 C26 C27 C28 -59.5(3) . . . . ?
C25 C26 C27 Fe3 59.0(3) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
Fe3 C27 C28 C29 -59.2(3) . . . . ?
C26 C27 C28 Fe3 60.0(3) . . . . ?
C27 C28 C29 C25 -0.8(5) . . . . ?
Fe3 C28 C29 C25 -60.4(3) . . . . ?
C27 C28 C29 Fe3 59.6(3) . . . . ?
C26 C25 C29 C28 0.5(4) . . . . ?
Fe3 C25 C29 C28 59.9(3) . . . . ?
C26 C25 C29 Fe3 -59.4(3) . . . . ?
C34 C30 C31 C32 -0.2(4) . . . . ?
Fe3 C30 C31 C32 59.0(3) . . . . ?
C34 C30 C31 Fe3 -59.2(2) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
Fe3 C31 C32 C33 59.2(2) . . . . ?
C30 C31 C32 Fe3 -58.9(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
Fe3 C32 C33 C34 59.1(2) . . . . ?
C31 C32 C33 Fe3 -59.5(2) . . . . ?
C32 C33 C34 C30 0.4(4) . . . . ?
Fe3 C33 C34 C30 59.6(2) . . . . ?
C32 C33 C34 C35 179.5(3) . . . . ?
Fe3 C33 C34 C35 -121.2(3) . . . . ?
C32 C33 C34 Fe3 -59.2(2) . . . . ?
C31 C30 C34 C33 -0.1(4) . . . . ?
Fe3 C30 C34 C33 -59.5(2) . . . . ?
C31 C30 C34 C35 -179.3(3) . . . . ?
Fe3 C30 C34 C35 121.3(3) . . . . ?
C31 C30 C34 Fe3 59.4(2) . . . . ?
C33 C34 C35 C36 -93.4(4) . . . . ?
C30 C34 C35 C36 85.7(4) . . . . ?
Fe3 C34 C35 C36 176.8(2) . . . . ?
C34 C35 C36 P1 163.7(3) . . . . ?
C24 P1 C36 C35 -174.2(3) . . . . ?
C12 P1 C36 C35 -67.4(3) . . . . ?
Mo1 P1 C36 C35 56.2(3) . . . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.078


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1423360'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-11-26 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            'C17 H15 Fe O5 P W'
_chemical_formula_weight         569.96
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.416(7)
_cell_length_b                   7.239(3)
_cell_length_c                   25.066(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.888(15)
_cell_angle_gamma                90
_cell_volume                     3669(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9155
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      24.51
_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.166
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60847
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6673
_reflns_number_gt                5200
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0156P)²+19.7300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6673
_refine_ls_number_parameters     497
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.057
_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
W1 W 0.64004(2) 0.75959(4) 0.54329(2) 0.01894(8) Uani 1 1 d . . . . .
W1A W 0.86529(2) 0.11156(4) 0.65638(2) 0.02134(9) Uani 1 1 d . . . . .
Fe1 Fe 0.62272(5) 0.60926(14) 0.80621(4) 0.0205(2) Uani 1 1 d . . . . .
Fe1A Fe 0.86991(4) 0.35847(14) 0.39909(4) 0.0180(2) Uani 1 1 d . . . . .
P1 P 0.54754(9) 0.6295(3) 0.58663(8) 0.0232(4) Uani 1 1 d . . . . .
H1A H 0.5083 0.7087 0.5765 0.028 Uiso 1 1 calc R U . . .
H1B H 0.5369 0.5060 0.5709 0.028 Uiso 1 1 calc R U . . .
P1A P 0.96000(8) 0.2301(3) 0.61320(7) 0.0210(4) Uani 1 1 d . . . . .
H1A1 H 0.9770 0.3420 0.6332 0.025 Uiso 1 1 calc R U . . .
H1A2 H 0.9955 0.1362 0.6187 0.025 Uiso 1 1 calc R U . . .
O1 O 0.5342(3) 0.9288(8) 0.4521(2) 0.0418(15) Uani 1 1 d . . . . .
O2 O 0.6302(3) 1.1452(8) 0.6038(2) 0.0366(14) Uani 1 1 d . . . . .
O3 O 0.7371(2) 0.5929(8) 0.6416(2) 0.0330(13) Uani 1 1 d . . . . .
O4 O 0.6402(2) 0.3828(8) 0.4775(2) 0.0373(14) Uani 1 1 d . . . . .
O5 O 0.7610(2) 0.9166(7) 0.4911(2) 0.0342(13) Uani 1 1 d . . . . .
O1A O 0.9651(3) -0.0692(8) 0.7512(2) 0.0451(16) Uani 1 1 d . . . . .
O2A O 0.8691(3) 0.4987(8) 0.7182(2) 0.0395(14) Uani 1 1 d . . . . .
O3A O 0.7665(2) 0.2863(7) 0.5601(2) 0.0317(13) Uani 1 1 d . . . . .
O4A O 0.8685(2) -0.2689(8) 0.5930(2) 0.0327(13) Uani 1 1 d . . . . .
O5A O 0.7430(3) -0.0217(9) 0.7106(2) 0.0489(16) Uani 1 1 d . . . . .
C1 C 0.6410(8) 0.343(2) 0.7788(7) 0.014(4) Uani 0.54(2) 1 d . U P A 1
H1 H 0.6157 0.2772 0.7504 0.016 Uiso 0.54(2) 1 calc R U P A 1
C2 C 0.6310(10) 0.338(3) 0.8340(7) 0.015(4) Uani 0.54(2) 1 d . U P A 1
H2 H 0.5985 0.2690 0.8490 0.018 Uiso 0.54(2) 1 calc R U P A 1
C3 C 0.6807(11) 0.460(3) 0.8626(8) 0.026(5) Uani 0.54(2) 1 d . U P A 1
H3 H 0.6859 0.4840 0.9003 0.031 Uiso 0.54(2) 1 calc R U P A 1
C4 C 0.7194(9) 0.536(2) 0.8267(9) 0.025(4) Uani 0.54(2) 1 d . U P A 1
H4 H 0.7550 0.6204 0.8355 0.030 Uiso 0.54(2) 1 calc R U P A 1
C5 C 0.6957(8) 0.465(2) 0.7729(8) 0.019(4) Uani 0.54(2) 1 d . U P A 1
H5 H 0.7129 0.4926 0.7404 0.023 Uiso 0.54(2) 1 calc R U P A 1
C1' C 0.6372(15) 0.337(4) 0.8149(13) 0.047(7) Uani 0.46(2) 1 d . U P A 2
H1' H 0.6032 0.2473 0.8088 0.057 Uiso 0.46(2) 1 calc R U P A 2
C2' C 0.6578(12) 0.424(4) 0.8650(13) 0.034(6) Uani 0.46(2) 1 d . U P A 2
H2' H 0.6408 0.4054 0.8981 0.041 Uiso 0.46(2) 1 calc R U P A 2
C3' C 0.7093(10) 0.544(3) 0.8548(10) 0.033(5) Uani 0.46(2) 1 d . U P A 2
H3' H 0.7339 0.6201 0.8812 0.039 Uiso 0.46(2) 1 calc R U P A 2
C4' C 0.7196(13) 0.536(4) 0.7999(11) 0.036(6) Uani 0.46(2) 1 d . U P A 2
H4' H 0.7503 0.6039 0.7823 0.043 Uiso 0.46(2) 1 calc R U P A 2
C5' C 0.6721(14) 0.399(4) 0.7772(10) 0.042(6) Uani 0.46(2) 1 d . U P A 2
H5' H 0.6665 0.3597 0.7407 0.051 Uiso 0.46(2) 1 calc R U P A 2
C6 C 0.5282(3) 0.6814(9) 0.7749(3) 0.0196(15) Uani 1 1 d . U . . .
H6 H 0.4947 0.6007 0.7584 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5411(3) 0.7258(10) 0.8304(3) 0.0242(16) Uani 1 1 d . U . . .
H7 H 0.5174 0.6807 0.8577 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5954(3) 0.8490(10) 0.8381(3) 0.0268(17) Uani 1 1 d . U . . .
H8 H 0.6144 0.9015 0.8714 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6163(3) 0.8798(9) 0.7876(3) 0.0215(15) Uani 1 1 d . U . . .
H9 H 0.6525 0.9553 0.7813 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5750(3) 0.7807(9) 0.7482(3) 0.0185(15) Uani 1 1 d . U . . .
C11 C 0.5776(3) 0.7847(10) 0.6888(3) 0.0277(18) Uani 1 1 d . . . . .
H11A H 0.6229 0.8198 0.6826 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5470 0.8815 0.6723 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5599(4) 0.6050(10) 0.6607(3) 0.0289(18) Uani 1 1 d . . . . .
H12A H 0.5188 0.5566 0.6725 0.035 Uiso 1 1 calc R U . . .
H12B H 0.5955 0.5141 0.6714 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5738(4) 0.8650(11) 0.4840(3) 0.0265(18) Uani 1 1 d . . . . .
C14 C 0.6340(3) 1.0052(12) 0.5832(3) 0.0267(18) Uani 1 1 d . . . . .
C15 C 0.7033(3) 0.6509(10) 0.6063(3) 0.0221(17) Uani 1 1 d . . . . .
C16 C 0.6416(3) 0.5180(11) 0.5017(3) 0.0251(17) Uani 1 1 d . . . . .
C17 C 0.7166(3) 0.8594(10) 0.5094(3) 0.0236(17) Uani 1 1 d . . . . .
C1A C 0.7750(3) 0.4339(10) 0.4026(3) 0.0278(17) Uani 1 1 d . U . . .
H1A3 H 0.7400 0.3514 0.4070 0.033 Uiso 1 1 calc R U . . .
C2A C 0.7938(3) 0.4890(11) 0.3529(3) 0.0341(18) Uani 1 1 d . U . . .
H2A H 0.7734 0.4528 0.3182 0.041 Uiso 1 1 calc R U . . .
C3A C 0.8484(4) 0.6075(11) 0.3645(3) 0.0386(19) Uani 1 1 d . U . . .
H3A H 0.8719 0.6635 0.3386 0.046 Uiso 1 1 calc R U . . .
C4A C 0.8626(3) 0.6297(10) 0.4201(3) 0.0290(17) Uani 1 1 d . U . . .
H4A H 0.8968 0.7043 0.4384 0.035 Uiso 1 1 calc R U . . .
C5A C 0.8167(3) 0.5209(10) 0.4447(3) 0.0269(16) Uani 1 1 d . U . . .
H5A H 0.8146 0.5093 0.4822 0.032 Uiso 1 1 calc R U . . .
C6A C 0.8710(3) 0.0758(9) 0.4067(3) 0.0163(15) Uani 1 1 d . U . . .
H6A H 0.8354 -0.0022 0.4126 0.020 Uiso 1 1 calc R U . . .
C7A C 0.8880(3) 0.1319(10) 0.3556(3) 0.0246(16) Uani 1 1 d . U . . .
H7A H 0.8647 0.0987 0.3215 0.029 Uiso 1 1 calc R U . . .
C8A C 0.9449(3) 0.2443(10) 0.3639(3) 0.0267(16) Uani 1 1 d . U . . .
H8A H 0.9665 0.2991 0.3366 0.032 Uiso 1 1 calc R U . . .
C9A C 0.9640(3) 0.2611(10) 0.4201(3) 0.0195(15) Uani 1 1 d . U . . .
H9A H 1.0011 0.3282 0.4372 0.023 Uiso 1 1 calc R U . . .
C10A C 0.9175(3) 0.1586(9) 0.4467(3) 0.0183(15) Uani 1 1 d . U . . .
C11A C 0.9197(3) 0.1260(9) 0.5061(3) 0.0168(15) Uani 1 1 d . . . . .
H11C H 0.9473 0.0158 0.5164 0.020 Uiso 1 1 calc R U . . .
H11D H 0.8744 0.0987 0.5138 0.020 Uiso 1 1 calc R U . . .
C12A C 0.9472(3) 0.2891(10) 0.5414(3) 0.0215(17) Uani 1 1 d . . . . .
H12C H 0.9161 0.3943 0.5354 0.026 Uiso 1 1 calc R U . . .
H12D H 0.9898 0.3286 0.5304 0.026 Uiso 1 1 calc R U . . .
C13A C 0.9292(4) -0.0052(11) 0.7175(3) 0.0291(18) Uani 1 1 d . . . . .
C14A C 0.8682(4) 0.3572(12) 0.6975(3) 0.0299(19) Uani 1 1 d . . . . .
C15A C 0.8017(3) 0.2227(10) 0.5945(3) 0.0224(17) Uani 1 1 d . . . . .
C16A C 0.8673(3) -0.1322(11) 0.6158(3) 0.0243(17) Uani 1 1 d . . . . .
C17A C 0.7877(4) 0.0250(12) 0.6913(3) 0.0328(19) Uani 1 1 d . . . . .


_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
W1 C17 2.013(8) . ?
W1 C13 2.017(8) . ?
W1 C16 2.039(8) . ?
W1 C14 2.053(9) . ?
W1 C15 2.054(8) . ?
W1 P1 2.489(2) . ?
W1A C17A 2.011(8) . ?
W1A C16A 2.039(8) . ?
W1A C15A 2.046(8) . ?
W1A C14A 2.052(9) . ?
W1A C13A 2.053(8) . ?
W1A P1A 2.4942(19) . ?
Fe1 C1' 2.00(3) . ?
Fe1 C9 2.013(7) . ?
Fe1 C5' 2.01(2) . ?
Fe1 C8 2.021(7) . ?
Fe1 C3 2.027(19) . ?
Fe1 C7 2.033(7) . ?
Fe1 C4 2.039(17) . ?
Fe1 C6 2.049(7) . ?
Fe1 C2' 2.05(3) . ?
Fe1 C10 2.054(6) . ?
Fe1 C3' 2.06(2) . ?
Fe1 C4' 2.07(2) . ?
Fe1A C3A 2.022(8) . ?
Fe1A C1A 2.026(7) . ?
Fe1A C7A 2.031(7) . ?
Fe1A C10A 2.035(7) . ?
Fe1A C2A 2.037(7) . ?
Fe1A C8A 2.043(7) . ?
Fe1A C4A 2.043(7) . ?
Fe1A C9A 2.047(6) . ?
Fe1A C5A 2.052(7) . ?
Fe1A C6A 2.055(6) . ?
P1 C12 1.849(7) . ?
P1 H1A 0.9900 . ?
P1 H1B 0.9900 . ?
P1A C12A 1.834(7) . ?
P1A H1A1 0.9900 . ?
P1A H1A2 0.9900 . ?
O1 C13 1.152(8) . ?
O2 C14 1.144(9) . ?
O3 C15 1.127(8) . ?
O4 C16 1.149(8) . ?
O5 C17 1.148(8) . ?
O1A C13A 1.139(8) . ?
O2A C14A 1.148(9) . ?
O3A C15A 1.142(8) . ?
O4A C16A 1.145(8) . ?
O5A C17A 1.142(8) . ?
C1 C2 1.43(2) . ?
C1 C5 1.44(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.46(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.46(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C1' C5' 1.34(4) . ?
C1' C2' 1.42(4) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.42(3) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.42(3) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.45(4) . ?
C4' H4' 0.9500 . ?
C5' H5' 0.9500 . ?
C6 C7 1.417(9) . ?
C6 C10 1.433(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.498(9) . ?
C11 C12 1.499(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1A C5A 1.409(10) . ?
C1A C2A 1.410(10) . ?
C1A H1A3 0.9500 . ?
C2A C3A 1.404(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.427(10) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A C10A 1.416(9) . ?
C6A C7A 1.430(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.410(10) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.414(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.438(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.504(9) . ?
C11A C12A 1.534(9) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?

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
C17 W1 C13 92.0(3) . . ?
C17 W1 C16 91.4(3) . . ?
C13 W1 C16 90.2(3) . . ?
C17 W1 C14 89.8(3) . . ?
C13 W1 C14 87.3(3) . . ?
C16 W1 C14 177.2(3) . . ?
C17 W1 C15 91.1(3) . . ?
C13 W1 C15 176.7(3) . . ?
C16 W1 C15 90.7(3) . . ?
C14 W1 C15 91.7(3) . . ?
C17 W1 P1 178.4(2) . . ?
C13 W1 P1 89.5(2) . . ?
C16 W1 P1 88.0(2) . . ?
C14 W1 P1 90.8(2) . . ?
C15 W1 P1 87.4(2) . . ?
C17A W1A C16A 91.0(3) . . ?
C17A W1A C15A 89.9(3) . . ?
C16A W1A C15A 90.9(3) . . ?
C17A W1A C14A 91.2(3) . . ?
C16A W1A C14A 177.2(3) . . ?
C15A W1A C14A 90.7(3) . . ?
C17A W1A C13A 90.3(3) . . ?
C16A W1A C13A 87.8(3) . . ?
C15A W1A C13A 178.7(3) . . ?
C14A W1A C13A 90.6(3) . . ?
C17A W1A P1A 178.0(2) . . ?
C16A W1A P1A 90.7(2) . . ?
C15A W1A P1A 89.10(19) . . ?
C14A W1A P1A 87.1(2) . . ?
C13A W1A P1A 90.8(2) . . ?
C1' Fe1 C9 170.9(9) . . ?
C1' Fe1 C5' 38.9(10) . . ?
C9 Fe1 C5' 132.0(9) . . ?
C1' Fe1 C8 148.0(10) . . ?
C9 Fe1 C8 40.8(3) . . ?
C5' Fe1 C8 165.9(10) . . ?
C9 Fe1 C3 133.9(6) . . ?
C8 Fe1 C3 110.3(6) . . ?
C1' Fe1 C7 119.5(9) . . ?
C9 Fe1 C7 68.6(3) . . ?
C5' Fe1 C7 153.2(10) . . ?
C8 Fe1 C7 40.9(3) . . ?
C3 Fe1 C7 115.9(7) . . ?
C9 Fe1 C4 109.8(5) . . ?
C8 Fe1 C4 115.6(6) . . ?
C3 Fe1 C4 40.1(8) . . ?
C7 Fe1 C4 146.8(7) . . ?
C1' Fe1 C6 114.2(9) . . ?
C9 Fe1 C6 68.6(3) . . ?
C5' Fe1 C6 123.1(8) . . ?
C8 Fe1 C6 68.7(3) . . ?
C3 Fe1 C6 146.3(7) . . ?
C7 Fe1 C6 40.6(3) . . ?
C4 Fe1 C6 172.1(7) . . ?
C1' Fe1 C2' 40.9(11) . . ?
C9 Fe1 C2' 144.0(9) . . ?
C5' Fe1 C2' 67.9(10) . . ?
C8 Fe1 C2' 111.5(9) . . ?
C7 Fe1 C2' 106.1(7) . . ?
C6 Fe1 C2' 131.3(7) . . ?
C1' Fe1 C10 136.2(9) . . ?
C9 Fe1 C10 40.4(3) . . ?
C5' Fe1 C10 114.3(7) . . ?
C8 Fe1 C10 68.4(3) . . ?
C3 Fe1 C10 172.4(7) . . ?
C7 Fe1 C10 68.4(3) . . ?
C4 Fe1 C10 133.1(7) . . ?
C6 Fe1 C10 40.9(3) . . ?
C2' Fe1 C10 172.1(7) . . ?
C1' Fe1 C3' 66.9(12) . . ?
C9 Fe1 C3' 112.5(7) . . ?
C5' Fe1 C3' 67.0(10) . . ?
C8 Fe1 C3' 103.0(7) . . ?
C7 Fe1 C3' 126.3(7) . . ?
C6 Fe1 C3' 166.5(7) . . ?
C2' Fe1 C3' 40.3(8) . . ?
C10 Fe1 C3' 147.4(7) . . ?
C1' Fe1 C4' 68.1(10) . . ?
C9 Fe1 C4' 105.3(8) . . ?
C5' Fe1 C4' 41.4(10) . . ?
C8 Fe1 C4' 124.6(9) . . ?
C7 Fe1 C4' 163.3(10) . . ?
C6 Fe1 C4' 153.3(8) . . ?
C2' Fe1 C4' 69.2(9) . . ?
C10 Fe1 C4' 117.7(7) . . ?
C3' Fe1 C4' 40.2(8) . . ?
C3A Fe1A C1A 68.0(3) . . ?
C3A Fe1A C7A 122.3(3) . . ?
C1A Fe1A C7A 119.1(3) . . ?
C3A Fe1A C10A 160.6(3) . . ?
C1A Fe1A C10A 123.3(3) . . ?
C7A Fe1A C10A 68.5(3) . . ?
C3A Fe1A C2A 40.5(3) . . ?
C1A Fe1A C2A 40.6(3) . . ?
C7A Fe1A C2A 104.5(3) . . ?
C10A Fe1A C2A 158.1(3) . . ?
C3A Fe1A C8A 107.9(3) . . ?
C1A Fe1A C8A 154.8(3) . . ?
C7A Fe1A C8A 40.5(3) . . ?
C10A Fe1A C8A 68.9(3) . . ?
C2A Fe1A C8A 120.0(3) . . ?
C3A Fe1A C4A 40.1(3) . . ?
C1A Fe1A C4A 68.0(3) . . ?
C7A Fe1A C4A 159.9(3) . . ?
C10A Fe1A C4A 125.3(3) . . ?
C2A Fe1A C4A 67.9(3) . . ?
C8A Fe1A C4A 125.8(3) . . ?
C3A Fe1A C9A 123.9(3) . . ?
C1A Fe1A C9A 162.0(3) . . ?
C7A Fe1A C9A 68.1(3) . . ?
C10A Fe1A C9A 41.3(3) . . ?
C2A Fe1A C9A 157.2(3) . . ?
C8A Fe1A C9A 40.5(3) . . ?
C4A Fe1A C9A 111.3(3) . . ?
C3A Fe1A C5A 68.1(3) . . ?
C1A Fe1A C5A 40.4(3) . . ?
C7A Fe1A C5A 155.6(3) . . ?
C10A Fe1A C5A 109.1(3) . . ?
C2A Fe1A C5A 68.3(3) . . ?
C8A Fe1A C5A 163.3(3) . . ?
C4A Fe1A C5A 40.8(3) . . ?
C9A Fe1A C5A 127.2(3) . . ?
C3A Fe1A C6A 157.9(3) . . ?
C1A Fe1A C6A 105.2(3) . . ?
C7A Fe1A C6A 41.0(3) . . ?
C10A Fe1A C6A 40.5(3) . . ?
C2A Fe1A C6A 120.8(3) . . ?
C8A Fe1A C6A 68.7(3) . . ?
C4A Fe1A C6A 159.0(3) . . ?
C9A Fe1A C6A 68.6(3) . . ?
C5A Fe1A C6A 121.3(3) . . ?
C12 P1 W1 117.9(2) . . ?
C12 P1 H1A 107.8 . . ?
W1 P1 H1A 107.8 . . ?
C12 P1 H1B 107.8 . . ?
W1 P1 H1B 107.8 . . ?
H1A P1 H1B 107.2 . . ?
C12A P1A W1A 119.5(2) . . ?
C12A P1A H1A1 107.5 . . ?
W1A P1A H1A1 107.5 . . ?
C12A P1A H1A2 107.5 . . ?
W1A P1A H1A2 107.5 . . ?
H1A1 P1A H1A2 107.0 . . ?
C2 C1 C5 109.4(17) . . ?
C2 C1 Fe1 69.5(9) . . ?
C5 C1 Fe1 69.5(9) . . ?
C2 C1 H1 125.3 . . ?
C5 C1 H1 125.3 . . ?
Fe1 C1 H1 127.2 . . ?
C1 C2 C3 106.3(17) . . ?
C1 C2 Fe1 70.5(8) . . ?
C3 C2 Fe1 67.2(11) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
Fe1 C2 H2 126.9 . . ?
C4 C3 C2 109.8(17) . . ?
C4 C3 Fe1 70.4(10) . . ?
C2 C3 Fe1 71.3(10) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
Fe1 C3 H3 124.8 . . ?
C3 C4 C5 108.1(15) . . ?
C3 C4 Fe1 69.5(10) . . ?
C5 C4 Fe1 71.0(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.2 . . ?
C1 C5 C4 106.4(15) . . ?
C1 C5 Fe1 70.1(8) . . ?
C4 C5 Fe1 67.5(9) . . ?
C1 C5 H5 126.8 . . ?
C4 C5 H5 126.8 . . ?
Fe1 C5 H5 127.2 . . ?
C5' C1' C2' 111(3) . . ?
C5' C1' Fe1 71.2(15) . . ?
C2' C1' Fe1 71.5(16) . . ?
C5' C1' H1' 124.5 . . ?
C2' C1' H1' 124.5 . . ?
Fe1 C1' H1' 124.4 . . ?
C1' C2' C3' 104(2) . . ?
C1' C2' Fe1 67.6(16) . . ?
C3' C2' Fe1 70.2(12) . . ?
C1' C2' H2' 127.9 . . ?
C3' C2' H2' 127.9 . . ?
Fe1 C2' H2' 125.9 . . ?
C2' C3' C4' 111(3) . . ?
C2' C3' Fe1 69.4(13) . . ?
C4' C3' Fe1 70.5(13) . . ?
C2' C3' H3' 124.4 . . ?
C4' C3' H3' 124.4 . . ?
Fe1 C3' H3' 127.4 . . ?
C3' C4' C5' 103(2) . . ?
C3' C4' Fe1 69.3(12) . . ?
C5' C4' Fe1 67.0(12) . . ?
C3' C4' H4' 128.4 . . ?
C5' C4' H4' 128.4 . . ?
Fe1 C4' H4' 126.8 . . ?
C1' C5' C4' 110(2) . . ?
C1' C5' Fe1 69.9(15) . . ?
C4' C5' Fe1 71.6(13) . . ?
C1' C5' H5' 124.9 . . ?
C4' C5' H5' 124.9 . . ?
Fe1 C5' H5' 125.2 . . ?
C7 C6 C10 107.4(6) . . ?
C7 C6 Fe1 69.1(4) . . ?
C10 C6 Fe1 69.7(4) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Fe1 C6 H6 126.4 . . ?
C8 C7 C6 108.3(6) . . ?
C8 C7 Fe1 69.1(4) . . ?
C6 C7 Fe1 70.3(4) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 107.8(6) . . ?
C9 C8 Fe1 69.3(4) . . ?
C7 C8 Fe1 70.0(4) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 108.9(6) . . ?
C10 C9 Fe1 71.3(4) . . ?
C8 C9 Fe1 69.9(4) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
Fe1 C9 H9 124.8 . . ?
C9 C10 C6 107.6(6) . . ?
C9 C10 C11 126.1(6) . . ?
C6 C10 C11 126.3(6) . . ?
C9 C10 Fe1 68.2(4) . . ?
C6 C10 Fe1 69.4(4) . . ?
C11 C10 Fe1 129.6(5) . . ?
C10 C11 C12 114.2(6) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 P1 112.2(5) . . ?
C11 C12 H12A 109.2 . . ?
P1 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
P1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 W1 176.6(6) . . ?
O2 C14 W1 177.6(7) . . ?
O3 C15 W1 178.4(6) . . ?
O4 C16 W1 177.6(6) . . ?
O5 C17 W1 178.5(6) . . ?
C5A C1A C2A 109.0(7) . . ?
C5A C1A Fe1A 70.8(4) . . ?
C2A C1A Fe1A 70.1(4) . . ?
C5A C1A H1A3 125.5 . . ?
C2A C1A H1A3 125.5 . . ?
Fe1A C1A H1A3 125.2 . . ?
C3A C2A C1A 107.2(7) . . ?
C3A C2A Fe1A 69.2(4) . . ?
C1A C2A Fe1A 69.3(4) . . ?
C3A C2A H2A 126.4 . . ?
C1A C2A H2A 126.4 . . ?
Fe1A C2A H2A 126.7 . . ?
C4A C3A C2A 109.1(7) . . ?
C4A C3A Fe1A 70.8(4) . . ?
C2A C3A Fe1A 70.3(5) . . ?
C4A C3A H3A 125.5 . . ?
C2A C3A H3A 125.5 . . ?
Fe1A C3A H3A 125.0 . . ?
C3A C4A C5A 108.0(7) . . ?
C3A C4A Fe1A 69.1(5) . . ?
C5A C4A Fe1A 69.9(4) . . ?
C3A C4A H4A 126.0 . . ?
C5A C4A H4A 126.0 . . ?
Fe1A C4A H4A 126.5 . . ?
C1A C5A C4A 106.7(7) . . ?
C1A C5A Fe1A 68.8(4) . . ?
C4A C5A Fe1A 69.3(4) . . ?
C1A C5A H5A 126.6 . . ?
C4A C5A H5A 126.6 . . ?
Fe1A C5A H5A 126.8 . . ?
C10A C6A C7A 107.0(6) . . ?
C10A C6A Fe1A 69.0(4) . . ?
C7A C6A Fe1A 68.6(4) . . ?
C10A C6A H6A 126.5 . . ?
C7A C6A H6A 126.5 . . ?
Fe1A C6A H6A 127.4 . . ?
C8A C7A C6A 109.1(6) . . ?
C8A C7A Fe1A 70.2(4) . . ?
C6A C7A Fe1A 70.4(4) . . ?
C8A C7A H7A 125.5 . . ?
C6A C7A H7A 125.5 . . ?
Fe1A C7A H7A 125.5 . . ?
C7A C8A C9A 107.9(6) . . ?
C7A C8A Fe1A 69.3(4) . . ?
C9A C8A Fe1A 69.9(4) . . ?
C7A C8A H8A 126.1 . . ?
C9A C8A H8A 126.1 . . ?
Fe1A C8A H8A 126.3 . . ?
C8A C9A C10A 107.8(6) . . ?
C8A C9A Fe1A 69.6(4) . . ?
C10A C9A Fe1A 68.9(4) . . ?
C8A C9A H9A 126.1 . . ?
C10A C9A H9A 126.1 . . ?
Fe1A C9A H9A 126.9 . . ?
C6A C10A C9A 108.2(6) . . ?
C6A C10A C11A 124.1(6) . . ?
C9A C10A C11A 127.5(6) . . ?
C6A C10A Fe1A 70.5(4) . . ?
C9A C10A Fe1A 69.8(4) . . ?
C11A C10A Fe1A 129.7(5) . . ?
C10A C11A C12A 114.1(5) . . ?
C10A C11A H11C 108.7 . . ?
C12A C11A H11C 108.7 . . ?
C10A C11A H11D 108.7 . . ?
C12A C11A H11D 108.7 . . ?
H11C C11A H11D 107.6 . . ?
C11A C12A P1A 112.2(5) . . ?
C11A C12A H12C 109.2 . . ?
P1A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
P1A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
O1A C13A W1A 179.5(7) . . ?
O2A C14A W1A 176.8(7) . . ?
O3A C15A W1A 179.4(7) . . ?
O4A C16A W1A 179.9(7) . . ?
O5A C17A W1A 178.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.2(16) . . . . ?
Fe1 C1 C2 C3 -57.9(11) . . . . ?
C5 C1 C2 Fe1 58.2(9) . . . . ?
C1 C2 C3 C4 -0.1(19) . . . . ?
Fe1 C2 C3 C4 -60.1(12) . . . . ?
C1 C2 C3 Fe1 60.1(11) . . . . ?
C2 C3 C4 C5 -0.1(19) . . . . ?
Fe1 C3 C4 C5 -60.8(11) . . . . ?
C2 C3 C4 Fe1 60.6(12) . . . . ?
C2 C1 C5 C4 -0.3(15) . . . . ?
Fe1 C1 C5 C4 57.9(10) . . . . ?
C2 C1 C5 Fe1 -58.2(10) . . . . ?
C3 C4 C5 C1 0.3(17) . . . . ?
Fe1 C4 C5 C1 -59.6(10) . . . . ?
C3 C4 C5 Fe1 59.8(12) . . . . ?
C5' C1' C2' C3' -1(3) . . . . ?
Fe1 C1' C2' C3' -61.1(15) . . . . ?
C5' C1' C2' Fe1 60.5(19) . . . . ?
C1' C2' C3' C4' 1(2) . . . . ?
Fe1 C2' C3' C4' -58.1(14) . . . . ?
C1' C2' C3' Fe1 59.4(16) . . . . ?
C2' C3' C4' C5' -1(2) . . . . ?
Fe1 C3' C4' C5' -58.8(14) . . . . ?
C2' C3' C4' Fe1 57.5(14) . . . . ?
C2' C1' C5' C4' 0(3) . . . . ?
Fe1 C1' C5' C4' 60.5(16) . . . . ?
C2' C1' C5' Fe1 -60.7(19) . . . . ?
C3' C4' C5' C1' 1(2) . . . . ?
Fe1 C4' C5' C1' -59.5(18) . . . . ?
C3' C4' C5' Fe1 60.4(14) . . . . ?
C10 C6 C7 C8 -0.6(8) . . . . ?
Fe1 C6 C7 C8 58.8(5) . . . . ?
C10 C6 C7 Fe1 -59.4(5) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
Fe1 C7 C8 C9 59.2(5) . . . . ?
C6 C7 C8 Fe1 -59.6(5) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
Fe1 C8 C9 C10 60.9(5) . . . . ?
C7 C8 C9 Fe1 -59.7(5) . . . . ?
C8 C9 C10 C6 -1.6(7) . . . . ?
Fe1 C9 C10 C6 58.4(4) . . . . ?
C8 C9 C10 C11 176.0(6) . . . . ?
Fe1 C9 C10 C11 -124.0(7) . . . . ?
C8 C9 C10 Fe1 -60.0(5) . . . . ?
C7 C6 C10 C9 1.4(7) . . . . ?
Fe1 C6 C10 C9 -57.7(4) . . . . ?
C7 C6 C10 C11 -176.3(6) . . . . ?
Fe1 C6 C10 C11 124.7(7) . . . . ?
C7 C6 C10 Fe1 59.0(5) . . . . ?
C9 C10 C11 C12 146.5(7) . . . . ?
C6 C10 C11 C12 -36.3(10) . . . . ?
Fe1 C10 C11 C12 56.0(8) . . . . ?
C10 C11 C12 P1 168.5(5) . . . . ?
W1 P1 C12 C11 56.6(6) . . . . ?
C5A C1A C2A C3A 1.3(8) . . . . ?
Fe1A C1A C2A C3A -59.0(5) . . . . ?
C5A C1A C2A Fe1A 60.4(5) . . . . ?
C1A C2A C3A C4A -1.4(8) . . . . ?
Fe1A C2A C3A C4A -60.4(5) . . . . ?
C1A C2A C3A Fe1A 59.1(5) . . . . ?
C2A C3A C4A C5A 0.9(8) . . . . ?
Fe1A C3A C4A C5A -59.3(5) . . . . ?
C2A C3A C4A Fe1A 60.2(5) . . . . ?
C2A C1A C5A C4A -0.8(8) . . . . ?
Fe1A C1A C5A C4A 59.2(5) . . . . ?
C2A C1A C5A Fe1A -60.0(5) . . . . ?
C3A C4A C5A C1A 0.0(8) . . . . ?
Fe1A C4A C5A C1A -58.8(5) . . . . ?
C3A C4A C5A Fe1A 58.8(5) . . . . ?
C10A C6A C7A C8A 1.2(8) . . . . ?
Fe1A C6A C7A C8A 59.7(5) . . . . ?
C10A C6A C7A Fe1A -58.5(4) . . . . ?
C6A C7A C8A C9A -0.3(8) . . . . ?
Fe1A C7A C8A C9A 59.5(5) . . . . ?
C6A C7A C8A Fe1A -59.9(5) . . . . ?
C7A C8A C9A C10A -0.6(8) . . . . ?
Fe1A C8A C9A C10A 58.5(5) . . . . ?
C7A C8A C9A Fe1A -59.1(5) . . . . ?
C7A C6A C10A C9A -1.6(7) . . . . ?
Fe1A C6A C10A C9A -59.9(4) . . . . ?
C7A C6A C10A C11A -176.4(6) . . . . ?
Fe1A C6A C10A C11A 125.3(6) . . . . ?
C7A C6A C10A Fe1A 58.3(4) . . . . ?
C8A C9A C10A C6A 1.4(7) . . . . ?
Fe1A C9A C10A C6A 60.3(4) . . . . ?
C8A C9A C10A C11A 175.9(6) . . . . ?
Fe1A C9A C10A C11A -125.1(7) . . . . ?
C8A C9A C10A Fe1A -58.9(5) . . . . ?
C6A C10A C11A C12A -151.1(6) . . . . ?
C9A C10A C11A C12A 35.2(9) . . . . ?
Fe1A C10A C11A C12A -58.9(8) . . . . ?
C10A C11A C12A P1A -171.7(5) . . . . ?
W1A P1A C12A C11A -56.5(5) . . . . ?

_refine_diff_density_max         2.641
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.175


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_b15209
_database_code_depnum_ccdc_archive 'CCDC 1423361'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-11-26 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            'C29 H27 Fe2 O5 P W'
_chemical_formula_weight         782.02
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.504(2)
_cell_length_b                   12.9315(14)
_cell_length_c                   12.708(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.260(5)
_cell_angle_gamma                90
_cell_volume                     2715.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      32.48
_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    5.377
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.296416
_exptl_absorpt_correction_T_max  0.438257
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_exptl_special_details           
;
Sample crystal was non-merohedrally twinned by an approximate two-fold
rotation parallel to [100].  The twin fraction parameter
refined to a value of 0.44883(63).

;

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Bruker .p4p convention for domain 1' 5.5165244e-03 7.6753549e-02 8.8792173e-03
5.7910126e-02 -5.0108042e-03 4.0431726e-03 -1.6680025e-02 7.9877889e-03
-8.2782835e-02
'Bruker .p4p convention for domain 2' -5.5206465e-03 -7.6752082e-02
3.8767140e-03 -5.7906847e-02 5.0110081e-03 -4.8592780e-02 1.6690029e-02
-8.0017475e-03 -6.7615822e-02

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22013
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.744
_diffrn_reflns_theta_max         36.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             22013
_reflns_number_gt                16608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          
;
 Refined as a 2-component twin.
 The highest peak in the difference fourier map is 1.80 e/A^3, 
 1.05 A from tungsten, and the deepest hole is -2.16 e/A^3,
 0.24 A from tungsten. This is due to fourier truncation error.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         22013
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.49695(2) 0.22074(2) 0.48583(2) 0.01622(4) Uani 1 1 d . . . . .
Fe1 Fe 0.13563(3) 0.08296(4) 0.45918(5) 0.01437(10) Uani 1 1 d . . . . .
Fe2 Fe 0.15198(4) 0.60200(4) 0.50142(5) 0.01700(10) Uani 1 1 d . . . . .
P1 P 0.37316(6) 0.33211(8) 0.41052(9) 0.01682(18) Uani 1 1 d . . . . .
H1P H 0.3703 0.3497 0.3327 0.020 Uiso 1 1 calc R U . . .
C1 C 0.2115(3) 0.0136(3) 0.5993(4) 0.0228(8) Uani 1 1 d . . . . .
H1 H 0.2529 -0.0348 0.6017 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1299(3) -0.0100(3) 0.5861(4) 0.0225(8) Uani 1 1 d . . . . .
H2 H 0.1071 -0.0774 0.5790 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0877(3) 0.0849(3) 0.5853(3) 0.0208(7) Uani 1 1 d . . . . .
H3 H 0.0321 0.0915 0.5774 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1435(3) 0.1673(3) 0.5985(3) 0.0214(8) Uani 1 1 d . . . . .
H4 H 0.1319 0.2388 0.6005 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2204(3) 0.1234(4) 0.6082(3) 0.0222(8) Uani 1 1 d . . . . .
H5 H 0.2691 0.1608 0.6187 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1592(2) 0.0182(3) 0.3271(3) 0.0169(6) Uani 1 1 d . . . . .
H6 H 0.1961 -0.0366 0.3307 0.020 Uiso 1 1 calc R U . . .
C7 C 0.0754(3) 0.0071(3) 0.3145(4) 0.0190(7) Uani 1 1 d . . . . .
H7 H 0.0467 -0.0563 0.3078 0.023 Uiso 1 1 calc R U . . .
C8 C 0.0424(2) 0.1087(3) 0.3139(3) 0.0202(7) Uani 1 1 d . . . . .
H8 H -0.0120 0.1244 0.3069 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1053(2) 0.1817(3) 0.3254(3) 0.0185(7) Uani 1 1 d . . . . .
H9 H 0.1002 0.2548 0.3274 0.022 Uiso 1 1 calc R U . . .
C10 C 0.1780(2) 0.1263(3) 0.3335(3) 0.0159(6) Uani 1 1 d . . . . .
C11 C 0.2597(2) 0.1705(3) 0.3428(3) 0.0178(7) Uani 1 1 d . . . . .
H11A H 0.2642 0.1756 0.2674 0.021 Uiso 1 1 calc R U . . .
H11B H 0.3024 0.1227 0.3872 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2740(2) 0.2771(3) 0.3973(4) 0.0202(7) Uani 1 1 d . . . . .
H12A H 0.2688 0.2720 0.4724 0.024 Uiso 1 1 calc R U . . .
H12B H 0.2313 0.3248 0.3526 0.024 Uiso 1 1 calc R U . . .
C13 C 0.1897(4) 0.7208(4) 0.6121(5) 0.0420(15) Uani 1 1 d . . . . .
H13 H 0.2316 0.7182 0.6823 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1067(4) 0.6993(4) 0.5923(6) 0.0420(15) Uani 1 1 d . . . . .
H14 H 0.0832 0.6794 0.6467 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0654(4) 0.7128(4) 0.4775(6) 0.0421(15) Uani 1 1 d . . . . .
H15 H 0.0089 0.7039 0.4410 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1227(5) 0.7419(4) 0.4261(5) 0.0425(15) Uani 1 1 d . . . . .
H16 H 0.1110 0.7556 0.3489 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1994(4) 0.7472(4) 0.5074(6) 0.0425(16) Uani 1 1 d . . . . .
H17 H 0.2486 0.7650 0.4956 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2237(3) 0.4771(3) 0.5659(3) 0.0199(8) Uani 1 1 d . . . . .
H18 H 0.2681 0.4755 0.6335 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1416(3) 0.4554(3) 0.5543(3) 0.0196(7) Uani 1 1 d . . . . .
H19 H 0.1219 0.4367 0.6130 0.024 Uiso 1 1 calc R U . . .
C20 C 0.0938(3) 0.4662(3) 0.4399(3) 0.0197(7) Uani 1 1 d . . . . .
H20 H 0.0370 0.4561 0.4087 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1472(3) 0.4951(3) 0.3806(4) 0.0179(7) Uani 1 1 d . . . . .
H21 H 0.1319 0.5076 0.3028 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2277(3) 0.5019(3) 0.4584(4) 0.0180(7) Uani 1 1 d . . . . .
C23 C 0.3020(2) 0.5307(3) 0.4288(4) 0.0205(7) Uani 1 1 d . . . . .
H23A H 0.3185 0.6019 0.4551 0.025 Uiso 1 1 calc R U . . .
H23B H 0.2878 0.5304 0.3466 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3750(2) 0.4568(3) 0.4797(4) 0.0214(8) Uani 1 1 d . . . . .
H24A H 0.3793 0.4431 0.5581 0.026 Uiso 1 1 calc R U . . .
H24B H 0.4248 0.4938 0.4810 0.026 Uiso 1 1 calc R U . . .
O1 O 0.5709(2) 0.3696(3) 0.6941(3) 0.0351(8) Uani 1 1 d . . . . .
O2 O 0.4154(2) 0.0865(3) 0.6303(3) 0.0326(8) Uani 1 1 d . . . . .
O3 O 0.6550(2) 0.0854(3) 0.5776(4) 0.0436(10) Uani 1 1 d . . . . .
O4 O 0.4264(2) 0.0679(3) 0.2802(3) 0.0321(8) Uani 1 1 d . . . . .
O5 O 0.5772(2) 0.3465(3) 0.3342(3) 0.0331(8) Uani 1 1 d . . . . .
C25 C 0.5439(3) 0.3180(4) 0.6191(4) 0.0238(8) Uani 1 1 d . . . . .
C26 C 0.4439(3) 0.1350(3) 0.5782(4) 0.0218(8) Uani 1 1 d . . . . .
C27 C 0.5971(3) 0.1350(3) 0.5433(4) 0.0247(8) Uani 1 1 d . . . . .
C28 C 0.4510(3) 0.1222(3) 0.3536(4) 0.0215(7) Uani 1 1 d . . . . .
C29 C 0.5483(3) 0.3032(3) 0.3896(4) 0.0236(8) Uani 1 1 d . . . . .


_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
W1 C27 1.998(4) . ?
W1 C29 2.041(5) . ?
W1 C26 2.046(4) . ?
W1 C28 2.051(4) . ?
W1 C25 2.051(5) . ?
W1 P1 2.5135(10) . ?
Fe1 C6 2.036(4) . ?
Fe1 C3 2.040(4) . ?
Fe1 C2 2.041(4) . ?
Fe1 C7 2.043(4) . ?
Fe1 C1 2.044(4) . ?
Fe1 C4 2.045(4) . ?
Fe1 C8 2.048(4) . ?
Fe1 C10 2.048(4) . ?
Fe1 C5 2.051(4) . ?
Fe1 C9 2.051(4) . ?
Fe2 C16 2.032(5) . ?
Fe2 C15 2.034(5) . ?
Fe2 C14 2.037(5) . ?
Fe2 C19 2.040(4) . ?
Fe2 C13 2.040(5) . ?
Fe2 C18 2.043(4) . ?
Fe2 C17 2.044(5) . ?
Fe2 C21 2.047(4) . ?
Fe2 C22 2.051(4) . ?
Fe2 C20 2.051(4) . ?
P1 C24 1.832(4) . ?
P1 C12 1.832(4) . ?
P1 H1P 1.0000 . ?
C1 C2 1.415(7) . ?
C1 C5 1.429(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.431(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.429(6) . ?
C6 C10 1.432(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.434(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.508(5) . ?
C11 C12 1.526(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.418(9) . ?
C13 C17 1.437(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.423(6) . ?
C18 C22 1.426(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.431(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.431(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.515(6) . ?
C23 C24 1.556(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O1 C25 1.132(6) . ?
O2 C26 1.141(5) . ?
O3 C27 1.156(5) . ?
O4 C28 1.132(5) . ?
O5 C29 1.140(6) . ?

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
C27 W1 C29 90.15(19) . . ?
C27 W1 C26 89.93(18) . . ?
C29 W1 C26 178.20(18) . . ?
C27 W1 C28 90.83(18) . . ?
C29 W1 C28 88.00(18) . . ?
C26 W1 C28 90.20(17) . . ?
C27 W1 C25 88.53(19) . . ?
C29 W1 C25 92.22(17) . . ?
C26 W1 C25 89.58(18) . . ?
C28 W1 C25 179.32(19) . . ?
C27 W1 P1 178.25(13) . . ?
C29 W1 P1 88.12(13) . . ?
C26 W1 P1 91.81(12) . . ?
C28 W1 P1 89.31(12) . . ?
C25 W1 P1 91.33(14) . . ?
C6 Fe1 C3 154.23(16) . . ?
C6 Fe1 C2 119.04(17) . . ?
C3 Fe1 C2 41.05(17) . . ?
C6 Fe1 C7 41.02(16) . . ?
C3 Fe1 C7 119.29(17) . . ?
C2 Fe1 C7 106.44(18) . . ?
C6 Fe1 C1 106.70(17) . . ?
C3 Fe1 C1 68.77(18) . . ?
C2 Fe1 C1 40.5(2) . . ?
C7 Fe1 C1 124.54(17) . . ?
C6 Fe1 C4 163.50(17) . . ?
C3 Fe1 C4 40.62(17) . . ?
C2 Fe1 C4 68.69(17) . . ?
C7 Fe1 C4 154.51(18) . . ?
C1 Fe1 C4 68.94(18) . . ?
C6 Fe1 C8 68.98(17) . . ?
C3 Fe1 C8 107.16(17) . . ?
C2 Fe1 C8 125.19(18) . . ?
C7 Fe1 C8 41.03(17) . . ?
C1 Fe1 C8 162.17(18) . . ?
C4 Fe1 C8 120.04(18) . . ?
C6 Fe1 C10 41.03(15) . . ?
C3 Fe1 C10 163.32(16) . . ?
C2 Fe1 C10 154.44(17) . . ?
C7 Fe1 C10 69.00(16) . . ?
C1 Fe1 C10 120.07(17) . . ?
C4 Fe1 C10 126.23(16) . . ?
C8 Fe1 C10 68.78(15) . . ?
C6 Fe1 C5 125.75(17) . . ?
C3 Fe1 C5 68.35(18) . . ?
C2 Fe1 C5 68.27(19) . . ?
C7 Fe1 C5 162.64(18) . . ?
C1 Fe1 C5 40.86(18) . . ?
C4 Fe1 C5 40.78(18) . . ?
C8 Fe1 C5 155.43(18) . . ?
C10 Fe1 C5 108.21(17) . . ?
C6 Fe1 C9 68.92(16) . . ?
C3 Fe1 C9 125.66(17) . . ?
C2 Fe1 C9 162.82(18) . . ?
C7 Fe1 C9 68.77(17) . . ?
C1 Fe1 C9 155.67(18) . . ?
C4 Fe1 C9 108.11(17) . . ?
C8 Fe1 C9 40.58(15) . . ?
C10 Fe1 C9 40.94(15) . . ?
C5 Fe1 C9 121.10(17) . . ?
C16 Fe2 C15 40.8(3) . . ?
C16 Fe2 C14 68.4(2) . . ?
C15 Fe2 C14 40.5(3) . . ?
C16 Fe2 C19 161.2(3) . . ?
C15 Fe2 C19 124.1(2) . . ?
C14 Fe2 C19 107.1(2) . . ?
C16 Fe2 C13 68.2(2) . . ?
C15 Fe2 C13 68.2(2) . . ?
C14 Fe2 C13 40.7(3) . . ?
C19 Fe2 C13 121.1(2) . . ?
C16 Fe2 C18 156.7(3) . . ?
C15 Fe2 C18 160.9(2) . . ?
C14 Fe2 C18 124.3(2) . . ?
C19 Fe2 C18 40.80(18) . . ?
C13 Fe2 C18 107.6(2) . . ?
C16 Fe2 C17 40.2(3) . . ?
C15 Fe2 C17 68.4(2) . . ?
C14 Fe2 C17 68.9(2) . . ?
C19 Fe2 C17 157.1(2) . . ?
C13 Fe2 C17 41.2(3) . . ?
C18 Fe2 C17 121.5(2) . . ?
C16 Fe2 C21 107.8(2) . . ?
C15 Fe2 C21 121.3(2) . . ?
C14 Fe2 C21 156.3(2) . . ?
C19 Fe2 C21 68.47(17) . . ?
C13 Fe2 C21 161.7(3) . . ?
C18 Fe2 C21 68.56(17) . . ?
C17 Fe2 C21 124.3(2) . . ?
C16 Fe2 C22 121.4(2) . . ?
C15 Fe2 C22 156.9(2) . . ?
C14 Fe2 C22 161.3(3) . . ?
C19 Fe2 C22 68.70(17) . . ?
C13 Fe2 C22 124.6(2) . . ?
C18 Fe2 C22 40.78(17) . . ?
C17 Fe2 C22 107.4(2) . . ?
C21 Fe2 C22 40.89(17) . . ?
C16 Fe2 C20 124.5(2) . . ?
C15 Fe2 C20 107.1(2) . . ?
C14 Fe2 C20 120.5(2) . . ?
C19 Fe2 C20 40.77(16) . . ?
C13 Fe2 C20 156.2(3) . . ?
C18 Fe2 C20 68.80(17) . . ?
C17 Fe2 C20 160.9(2) . . ?
C21 Fe2 C20 40.86(17) . . ?
C22 Fe2 C20 68.99(17) . . ?
C24 P1 C12 104.57(19) . . ?
C24 P1 W1 116.43(14) . . ?
C12 P1 W1 118.99(14) . . ?
C24 P1 H1P 105.2 . . ?
C12 P1 H1P 105.2 . . ?
W1 P1 H1P 105.2 . . ?
C2 C1 C5 107.7(4) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 H1 126.2 . . ?
C5 C1 H1 126.2 . . ?
Fe1 C1 H1 125.9 . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 Fe1 69.9(3) . . ?
C3 C2 Fe1 69.5(2) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 Fe1 69.9(2) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 Fe1 69.4(2) . . ?
C1 C5 Fe1 69.3(2) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 127.0 . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 Fe1 69.8(2) . . ?
C10 C6 Fe1 69.9(2) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 C8 107.8(3) . . ?
C6 C7 Fe1 69.2(2) . . ?
C8 C7 Fe1 69.7(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.2(4) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 Fe1 69.3(2) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.6(2) . . ?
C10 C9 Fe1 69.4(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.7 . . ?
C6 C10 C9 107.6(3) . . ?
C6 C10 C11 124.7(3) . . ?
C9 C10 C11 127.7(3) . . ?
C6 C10 Fe1 69.0(2) . . ?
C9 C10 Fe1 69.6(2) . . ?
C11 C10 Fe1 128.3(3) . . ?
C10 C11 C12 112.8(3) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 P1 113.6(3) . . ?
C11 C12 H12A 108.8 . . ?
P1 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C17 108.0(5) . . ?
C14 C13 Fe2 69.5(3) . . ?
C17 C13 Fe2 69.6(3) . . ?
C14 C13 H13 126.0 . . ?
C17 C13 H13 126.0 . . ?
Fe2 C13 H13 126.5 . . ?
C15 C14 C13 107.8(6) . . ?
C15 C14 Fe2 69.7(3) . . ?
C13 C14 Fe2 69.8(3) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe2 C14 H14 126.0 . . ?
C14 C15 C16 108.1(6) . . ?
C14 C15 Fe2 69.8(3) . . ?
C16 C15 Fe2 69.5(3) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
Fe2 C15 H15 126.3 . . ?
C17 C16 C15 108.9(5) . . ?
C17 C16 Fe2 70.4(3) . . ?
C15 C16 Fe2 69.7(3) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
Fe2 C16 H16 126.0 . . ?
C16 C17 C13 107.2(5) . . ?
C16 C17 Fe2 69.5(3) . . ?
C13 C17 Fe2 69.3(3) . . ?
C16 C17 H17 126.4 . . ?
C13 C17 H17 126.4 . . ?
Fe2 C17 H17 126.4 . . ?
C19 C18 C22 108.2(3) . . ?
C19 C18 Fe2 69.5(2) . . ?
C22 C18 Fe2 69.9(2) . . ?
C19 C18 H18 125.9 . . ?
C22 C18 H18 125.9 . . ?
Fe2 C18 H18 126.3 . . ?
C18 C19 C20 108.6(4) . . ?
C18 C19 Fe2 69.7(2) . . ?
C20 C19 Fe2 70.0(2) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe2 C19 H19 126.1 . . ?
C19 C20 C21 107.2(4) . . ?
C19 C20 Fe2 69.2(2) . . ?
C21 C20 Fe2 69.4(2) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 H20 126.4 . . ?
Fe2 C20 H20 126.6 . . ?
C20 C21 C22 108.5(4) . . ?
C20 C21 Fe2 69.7(2) . . ?
C22 C21 Fe2 69.7(2) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe2 C21 H21 126.4 . . ?
C18 C22 C21 107.4(4) . . ?
C18 C22 C23 127.6(4) . . ?
C21 C22 C23 124.9(4) . . ?
C18 C22 Fe2 69.3(2) . . ?
C21 C22 Fe2 69.4(2) . . ?
C23 C22 Fe2 126.5(3) . . ?
C22 C23 C24 113.6(3) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 P1 117.3(3) . . ?
C23 C24 H24A 108.0 . . ?
P1 C24 H24A 108.0 . . ?
C23 C24 H24B 108.0 . . ?
P1 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
O1 C25 W1 178.2(5) . . ?
O2 C26 W1 179.0(4) . . ?
O3 C27 W1 179.3(5) . . ?
O4 C28 W1 179.2(4) . . ?
O5 C29 W1 177.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.7(5) . . . . ?
Fe1 C1 C2 C3 -59.0(3) . . . . ?
C5 C1 C2 Fe1 59.7(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
Fe1 C2 C3 C4 -59.5(3) . . . . ?
C1 C2 C3 Fe1 59.2(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
Fe1 C3 C4 C5 -59.6(3) . . . . ?
C2 C3 C4 Fe1 59.2(3) . . . . ?
C3 C4 C5 C1 0.8(5) . . . . ?
Fe1 C4 C5 C1 -58.6(3) . . . . ?
C3 C4 C5 Fe1 59.4(3) . . . . ?
C2 C1 C5 C4 -1.0(5) . . . . ?
Fe1 C1 C5 C4 58.6(3) . . . . ?
C2 C1 C5 Fe1 -59.6(3) . . . . ?
C10 C6 C7 C8 -0.4(5) . . . . ?
Fe1 C6 C7 C8 59.2(3) . . . . ?
C10 C6 C7 Fe1 -59.6(3) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
Fe1 C7 C8 C9 59.2(3) . . . . ?
C6 C7 C8 Fe1 -58.9(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
Fe1 C8 C9 C10 58.8(3) . . . . ?
C7 C8 C9 Fe1 -58.9(3) . . . . ?
C7 C6 C10 C9 0.3(4) . . . . ?
Fe1 C6 C10 C9 -59.1(3) . . . . ?
C7 C6 C10 C11 -177.7(4) . . . . ?
Fe1 C6 C10 C11 122.8(4) . . . . ?
C7 C6 C10 Fe1 59.5(3) . . . . ?
C8 C9 C10 C6 -0.2(4) . . . . ?
Fe1 C9 C10 C6 58.8(3) . . . . ?
C8 C9 C10 C11 177.8(4) . . . . ?
Fe1 C9 C10 C11 -123.3(4) . . . . ?
C8 C9 C10 Fe1 -58.9(3) . . . . ?
C6 C10 C11 C12 -155.0(4) . . . . ?
C9 C10 C11 C12 27.4(6) . . . . ?
Fe1 C10 C11 C12 -65.5(5) . . . . ?
C10 C11 C12 P1 179.6(3) . . . . ?
C24 P1 C12 C11 -179.0(3) . . . . ?
W1 P1 C12 C11 -46.9(4) . . . . ?
C17 C13 C14 C15 -0.4(5) . . . . ?
Fe2 C13 C14 C15 -59.5(3) . . . . ?
C17 C13 C14 Fe2 59.1(3) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
Fe2 C14 C15 C16 -59.2(4) . . . . ?
C13 C14 C15 Fe2 59.6(3) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
Fe2 C15 C16 C17 -59.6(4) . . . . ?
C14 C15 C16 Fe2 59.4(4) . . . . ?
C15 C16 C17 C13 0.0(6) . . . . ?
Fe2 C16 C17 C13 -59.2(4) . . . . ?
C15 C16 C17 Fe2 59.2(4) . . . . ?
C14 C13 C17 C16 0.2(6) . . . . ?
Fe2 C13 C17 C16 59.3(4) . . . . ?
C14 C13 C17 Fe2 -59.1(3) . . . . ?
C22 C18 C19 C20 0.1(5) . . . . ?
Fe2 C18 C19 C20 59.5(3) . . . . ?
C22 C18 C19 Fe2 -59.4(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
Fe2 C19 C20 C21 59.2(3) . . . . ?
C18 C19 C20 Fe2 -59.3(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
Fe2 C20 C21 C22 59.1(3) . . . . ?
C19 C20 C21 Fe2 -59.1(3) . . . . ?
C19 C18 C22 C21 0.0(4) . . . . ?
Fe2 C18 C22 C21 -59.2(3) . . . . ?
C19 C18 C22 C23 179.9(4) . . . . ?
Fe2 C18 C22 C23 120.7(4) . . . . ?
C19 C18 C22 Fe2 59.1(3) . . . . ?
C20 C21 C22 C18 0.0(4) . . . . ?
Fe2 C21 C22 C18 59.1(3) . . . . ?
C20 C21 C22 C23 -179.9(4) . . . . ?
Fe2 C21 C22 C23 -120.8(4) . . . . ?
C20 C21 C22 Fe2 -59.1(3) . . . . ?
C18 C22 C23 C24 47.8(6) . . . . ?
C21 C22 C23 C24 -132.4(4) . . . . ?
Fe2 C22 C23 C24 138.6(3) . . . . ?
C22 C23 C24 P1 78.6(4) . . . . ?
C12 P1 C24 C23 -51.2(4) . . . . ?
W1 P1 C24 C23 175.3(3) . . . . ?

_refine_diff_density_max         1.797
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.306


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_b15210
_database_code_depnum_ccdc_archive 'CCDC 1423362'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H39 Fe3 O5 P W'
_chemical_formula_weight         994.09
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.307(6)
_cell_length_b                   15.287(5)
_cell_length_c                   25.101(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.391(13)
_cell_angle_gamma                90
_cell_volume                     7548(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      32.95
_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    4.254
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139249
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         36.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18307
_reflns_number_gt                13084
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          
;
The highest peak in the difference fourier map is 4.25 e/A^3, 
0.77A from tungsten, and the deepest hole is -2.16 e/A^3, 0.24
A from tungsten. This is due to fourier truncation error.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.5094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         18307
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.009
_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
W1 W 0.03132(2) 0.82459(2) 0.14469(2) 0.01486(3) Uani 1 1 d . . . . .
Fe1 Fe 0.08345(2) 0.81648(2) -0.12728(2) 0.01486(6) Uani 1 1 d . . . . .
Fe2 Fe 0.18578(2) 0.41416(2) 0.17776(2) 0.01802(7) Uani 1 1 d . . . . .
Fe3 Fe -0.23886(2) 0.53628(2) 0.07089(2) 0.01654(7) Uani 1 1 d . . . . .
P1 P 0.00134(3) 0.70580(3) 0.07379(2) 0.01352(11) Uani 1 1 d . . . . .
O1 O 0.17774(10) 0.80564(12) 0.12162(9) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.07606(12) 0.68759(12) 0.24222(8) 0.0396(5) Uani 1 1 d . . . . .
O3 O 0.07145(11) 0.97734(13) 0.23111(9) 0.0480(6) Uani 1 1 d . . . . .
O4 O -0.11971(11) 0.81643(11) 0.15870(9) 0.0331(5) Uani 1 1 d . . . . .
O5 O -0.01509(11) 0.97234(11) 0.05408(8) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.18401(13) 0.83151(13) -0.08839(10) 0.0199(5) Uani 1 1 d . . . . .
H1 H 0.2094 0.7973 -0.0587 0.024 Uiso 1 1 calc R U . . .
C2 C 0.17630(13) 0.81433(13) -0.14513(10) 0.0194(5) Uani 1 1 d . . . . .
H2 H 0.1952 0.7662 -0.1602 0.023 Uiso 1 1 calc R U . . .
C3 C 0.13562(13) 0.88124(14) -0.17527(10) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.1227 0.8863 -0.2142 0.025 Uiso 1 1 calc R U . . .
C4 C 0.11715(13) 0.93990(13) -0.13727(11) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.0897 0.9907 -0.1463 0.028 Uiso 1 1 calc R U . . .
C5 C 0.14719(13) 0.90869(14) -0.08366(10) 0.0219(5) Uani 1 1 d . . . . .
H5 H 0.1433 0.9349 -0.0503 0.026 Uiso 1 1 calc R U . . .
C6 C 0.05271(13) 0.70135(14) -0.10073(11) 0.0219(5) Uani 1 1 d . . . . .
H6 H 0.0813 0.6582 -0.0795 0.026 Uiso 1 1 calc R U . . .
C7 C 0.03330(15) 0.70539(17) -0.15862(11) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.0467 0.6656 -0.1830 0.037 Uiso 1 1 calc R U . . .
C8 C -0.00949(14) 0.77861(18) -0.17416(10) 0.0288(6) Uani 1 1 d . . . . .
H8 H -0.0299 0.7967 -0.2108 0.035 Uiso 1 1 calc R U . . .
C9 C -0.01671(13) 0.82061(15) -0.12531(11) 0.0221(5) Uani 1 1 d . . . . .
H9 H -0.0429 0.8716 -0.1237 0.027 Uiso 1 1 calc R U . . .
C10 C 0.02203(12) 0.77328(13) -0.07932(9) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.02860(13) 0.79057(14) -0.01947(9) 0.0201(5) Uani 1 1 d . . . . .
H11A H 0.0224 0.8538 -0.0138 0.024 Uiso 1 1 calc R U . . .
H11B H 0.0748 0.7740 0.0019 0.024 Uiso 1 1 calc R U . . .
C12 C -0.02489(12) 0.73792(13) 0.00151(9) 0.0171(4) Uani 1 1 d . . . . .
H12A H -0.0363 0.6844 -0.0212 0.021 Uiso 1 1 calc R U . . .
H12B H -0.0668 0.7735 -0.0041 0.021 Uiso 1 1 calc R U . . .
C13 C 0.25046(16) 0.4524(2) 0.24957(11) 0.0376(7) Uani 1 1 d . . . . .
H13 H 0.2852 0.4952 0.2534 0.045 Uiso 1 1 calc R U . . .
C14 C 0.25746(19) 0.3620(2) 0.24140(12) 0.0472(9) Uani 1 1 d . . . . .
H14 H 0.2981 0.3333 0.2390 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1951(2) 0.3218(2) 0.23750(13) 0.0513(10) Uani 1 1 d . . . . .
H15 H 0.1858 0.2612 0.2319 0.062 Uiso 1 1 calc R U . . .
C16 C 0.14822(17) 0.3861(2) 0.24329(11) 0.0448(8) Uani 1 1 d . . . . .
H16 H 0.1017 0.3766 0.2423 0.054 Uiso 1 1 calc R U . . .
C17 C 0.18213(17) 0.4676(2) 0.25096(10) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.1627 0.5225 0.2561 0.045 Uiso 1 1 calc R U . . .
C18 C 0.20383(13) 0.49001(15) 0.11662(9) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.2353 0.5370 0.1210 0.025 Uiso 1 1 calc R U . . .
C19 C 0.21807(14) 0.40078(16) 0.10741(10) 0.0250(5) Uani 1 1 d . . . . .
H19 H 0.2605 0.3781 0.1043 0.030 Uiso 1 1 calc R U . . .
C20 C 0.15815(14) 0.35213(14) 0.10363(10) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.1532 0.2908 0.0978 0.029 Uiso 1 1 calc R U . . .
C21 C 0.10667(12) 0.41069(14) 0.11009(9) 0.0184(5) Uani 1 1 d . . . . .
H21 H 0.0611 0.3953 0.1092 0.022 Uiso 1 1 calc R U . . .
C22 C 0.13477(12) 0.49660(13) 0.11809(9) 0.0148(4) Uani 1 1 d . . . . .
C23 C 0.09682(13) 0.57779(14) 0.12633(9) 0.0208(5) Uani 1 1 d . . . . .
H23A H 0.1279 0.6175 0.1520 0.025 Uiso 1 1 calc R U . . .
H23B H 0.0592 0.5618 0.1431 0.025 Uiso 1 1 calc R U . . .
C24 C 0.06786(12) 0.62545(13) 0.07171(9) 0.0170(4) Uani 1 1 d . . . . .
H24A H 0.0489 0.5815 0.0431 0.020 Uiso 1 1 calc R U . . .
H24B H 0.1055 0.6557 0.0607 0.020 Uiso 1 1 calc R U . . .
C25 C -0.30843(14) 0.61435(17) 0.01946(12) 0.0321(6) Uani 1 1 d . . . . .
H25 H -0.3202 0.6128 -0.0196 0.039 Uiso 1 1 calc R U . . .
C26 C -0.33985(14) 0.56608(17) 0.05468(12) 0.0312(6) Uani 1 1 d . . . . .
H26 H -0.3764 0.5260 0.0434 0.037 Uiso 1 1 calc R U . . .
C27 C -0.30703(15) 0.58828(18) 0.10960(13) 0.0356(7) Uani 1 1 d . . . . .
H27 H -0.3181 0.5660 0.1416 0.043 Uiso 1 1 calc R U . . .
C28 C -0.25517(16) 0.64909(17) 0.10874(14) 0.0378(7) Uani 1 1 d . . . . .
H28 H -0.2249 0.6745 0.1399 0.045 Uiso 1 1 calc R U . . .
C29 C -0.25617(16) 0.66536(15) 0.05341(14) 0.0364(7) Uani 1 1 d . . . . .
H29 H -0.2267 0.7041 0.0408 0.044 Uiso 1 1 calc R U . . .
C30 C -0.19615(12) 0.45528(13) 0.02394(9) 0.0176(5) Uani 1 1 d . . . . .
H30 H -0.2051 0.4555 -0.0150 0.021 Uiso 1 1 calc R U . . .
C31 C -0.23171(13) 0.40588(13) 0.05568(9) 0.0186(5) Uani 1 1 d . . . . .
H31 H -0.2685 0.3672 0.0416 0.022 Uiso 1 1 calc R U . . .
C32 C -0.20287(12) 0.42409(12) 0.11203(9) 0.0167(4) Uani 1 1 d . . . . .
H32 H -0.2170 0.4000 0.1423 0.020 Uiso 1 1 calc R U . . .
C33 C -0.14887(12) 0.48489(12) 0.11528(9) 0.0158(4) Uani 1 1 d . . . . .
H33 H -0.1206 0.5083 0.1481 0.019 Uiso 1 1 calc R U . . .
C34 C -0.14458(12) 0.50460(12) 0.06070(9) 0.0149(4) Uani 1 1 d . . . . .
C35 C -0.09206(13) 0.56095(14) 0.04467(10) 0.0197(5) Uani 1 1 d . . . . .
H35A H -0.1109 0.5833 0.0069 0.024 Uiso 1 1 calc R U . . .
H35B H -0.0519 0.5246 0.0441 0.024 Uiso 1 1 calc R U . . .
C36 C -0.06943(12) 0.63820(13) 0.08328(9) 0.0173(4) Uani 1 1 d . . . . .
H36A H -0.0569 0.6153 0.1214 0.021 Uiso 1 1 calc R U . . .
H36B H -0.1092 0.6770 0.0803 0.021 Uiso 1 1 calc R U . . .
C37 C 0.12622(14) 0.81624(14) 0.13086(11) 0.0237(5) Uani 1 1 d . . . . .
C38 C 0.05978(14) 0.73531(15) 0.20680(10) 0.0232(5) Uani 1 1 d . . . . .
C39 C 0.05693(14) 0.92161(16) 0.20018(11) 0.0266(6) Uani 1 1 d . . . . .
C40 C -0.06515(14) 0.82015(13) 0.15423(10) 0.0201(5) Uani 1 1 d . . . . .
C41 C 0.00176(13) 0.91860(14) 0.08578(10) 0.0218(5) Uani 1 1 d . . . . .


_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
W1 C39 2.012(2) . ?
W1 C40 2.033(3) . ?
W1 C41 2.042(2) . ?
W1 C38 2.044(2) . ?
W1 C37 2.045(3) . ?
W1 P1 2.5094(8) . ?
Fe1 C6 2.034(2) . ?
Fe1 C7 2.035(2) . ?
Fe1 C5 2.039(2) . ?
Fe1 C4 2.044(2) . ?
Fe1 C2 2.044(3) . ?
Fe1 C8 2.044(3) . ?
Fe1 C1 2.046(3) . ?
Fe1 C10 2.046(2) . ?
Fe1 C3 2.047(2) . ?
Fe1 C9 2.048(3) . ?
Fe2 C16 2.024(3) . ?
Fe2 C21 2.028(2) . ?
Fe2 C18 2.028(2) . ?
Fe2 C17 2.029(3) . ?
Fe2 C22 2.033(2) . ?
Fe2 C15 2.033(3) . ?
Fe2 C13 2.034(3) . ?
Fe2 C14 2.037(3) . ?
Fe2 C20 2.039(2) . ?
Fe2 C19 2.041(3) . ?
Fe3 C29 2.033(2) . ?
Fe3 C28 2.035(3) . ?
Fe3 C27 2.040(3) . ?
Fe3 C26 2.040(3) . ?
Fe3 C32 2.041(2) . ?
Fe3 C31 2.042(2) . ?
Fe3 C25 2.044(3) . ?
Fe3 C30 2.045(2) . ?
Fe3 C33 2.046(2) . ?
Fe3 C34 2.052(2) . ?
P1 C12 1.826(2) . ?
P1 C36 1.833(2) . ?
P1 C24 1.836(2) . ?
O1 C37 1.138(3) . ?
O2 C38 1.134(3) . ?
O3 C39 1.141(3) . ?
O4 C40 1.142(3) . ?
O5 C41 1.136(3) . ?
C1 C5 1.418(3) . ?
C1 C2 1.418(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(4) . ?
C6 C10 1.433(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.498(3) . ?
C11 C12 1.546(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.409(4) . ?
C13 C17 1.416(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.416(3) . ?
C18 C19 1.425(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.502(3) . ?
C23 C24 1.535(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C29 1.418(4) . ?
C25 C26 1.419(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.419(3) . ?
C30 C34 1.427(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.502(3) . ?
C35 C36 1.524(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C39 W1 C40 91.94(10) . . ?
C39 W1 C41 87.78(10) . . ?
C40 W1 C41 89.45(10) . . ?
C39 W1 C38 89.36(11) . . ?
C40 W1 C38 89.20(10) . . ?
C41 W1 C38 176.79(9) . . ?
C39 W1 C37 94.08(10) . . ?
C40 W1 C37 173.78(9) . . ?
C41 W1 C37 92.34(10) . . ?
C38 W1 C37 89.32(10) . . ?
C39 W1 P1 178.32(8) . . ?
C40 W1 P1 89.34(7) . . ?
C41 W1 P1 91.14(7) . . ?
C38 W1 P1 91.75(7) . . ?
C37 W1 P1 84.67(7) . . ?
C6 Fe1 C7 40.52(11) . . ?
C6 Fe1 C5 128.89(10) . . ?
C7 Fe1 C5 167.02(11) . . ?
C6 Fe1 C4 168.06(10) . . ?
C7 Fe1 C4 150.89(11) . . ?
C5 Fe1 C4 40.56(10) . . ?
C6 Fe1 C2 115.65(9) . . ?
C7 Fe1 C2 107.58(10) . . ?
C5 Fe1 C2 68.39(10) . . ?
C4 Fe1 C2 68.45(9) . . ?
C6 Fe1 C8 68.21(11) . . ?
C7 Fe1 C8 40.48(11) . . ?
C5 Fe1 C8 151.29(11) . . ?
C4 Fe1 C8 118.71(11) . . ?
C2 Fe1 C8 129.75(10) . . ?
C6 Fe1 C1 106.98(10) . . ?
C7 Fe1 C1 128.49(11) . . ?
C5 Fe1 C1 40.62(9) . . ?
C4 Fe1 C1 68.28(9) . . ?
C2 Fe1 C1 40.58(10) . . ?
C8 Fe1 C1 167.40(10) . . ?
C6 Fe1 C10 41.11(9) . . ?
C7 Fe1 C10 68.80(9) . . ?
C5 Fe1 C10 107.80(9) . . ?
C4 Fe1 C10 129.93(9) . . ?
C2 Fe1 C10 148.67(9) . . ?
C8 Fe1 C10 68.69(10) . . ?
C1 Fe1 C10 115.96(10) . . ?
C6 Fe1 C3 149.01(9) . . ?
C7 Fe1 C3 117.30(10) . . ?
C5 Fe1 C3 68.24(10) . . ?
C4 Fe1 C3 40.80(9) . . ?
C2 Fe1 C3 40.36(9) . . ?
C8 Fe1 C3 109.71(10) . . ?
C1 Fe1 C3 67.99(10) . . ?
C10 Fe1 C3 169.37(9) . . ?
C6 Fe1 C9 68.36(10) . . ?
C7 Fe1 C9 68.31(11) . . ?
C5 Fe1 C9 117.87(10) . . ?
C4 Fe1 C9 109.84(10) . . ?
C2 Fe1 C9 169.05(10) . . ?
C8 Fe1 C9 40.72(10) . . ?
C1 Fe1 C9 149.85(10) . . ?
C10 Fe1 C9 40.66(9) . . ?
C3 Fe1 C9 131.44(10) . . ?
C16 Fe2 C21 107.17(12) . . ?
C16 Fe2 C18 155.75(13) . . ?
C21 Fe2 C18 68.63(10) . . ?
C16 Fe2 C17 40.84(12) . . ?
C21 Fe2 C17 124.71(12) . . ?
C18 Fe2 C17 120.59(11) . . ?
C16 Fe2 C22 120.29(12) . . ?
C21 Fe2 C22 41.12(8) . . ?
C18 Fe2 C22 40.80(9) . . ?
C17 Fe2 C22 106.90(10) . . ?
C16 Fe2 C15 40.37(15) . . ?
C21 Fe2 C15 120.56(13) . . ?
C18 Fe2 C15 162.48(14) . . ?
C17 Fe2 C15 68.25(13) . . ?
C22 Fe2 C15 155.55(15) . . ?
C16 Fe2 C13 68.37(12) . . ?
C21 Fe2 C13 162.23(11) . . ?
C18 Fe2 C13 107.94(11) . . ?
C17 Fe2 C13 40.79(12) . . ?
C22 Fe2 C13 124.98(11) . . ?
C15 Fe2 C13 67.96(13) . . ?
C16 Fe2 C14 67.66(14) . . ?
C21 Fe2 C14 155.43(12) . . ?
C18 Fe2 C14 126.07(14) . . ?
C17 Fe2 C14 68.12(13) . . ?
C22 Fe2 C14 162.58(13) . . ?
C15 Fe2 C14 39.91(15) . . ?
C13 Fe2 C14 40.48(13) . . ?
C16 Fe2 C20 124.70(12) . . ?
C21 Fe2 C20 40.74(9) . . ?
C18 Fe2 C20 68.65(10) . . ?
C17 Fe2 C20 161.80(13) . . ?
C22 Fe2 C20 69.00(9) . . ?
C15 Fe2 C20 107.71(12) . . ?
C13 Fe2 C20 155.89(12) . . ?
C14 Fe2 C20 120.97(12) . . ?
C16 Fe2 C19 161.63(12) . . ?
C21 Fe2 C19 68.32(10) . . ?
C18 Fe2 C19 41.00(9) . . ?
C17 Fe2 C19 156.31(12) . . ?
C22 Fe2 C19 68.85(9) . . ?
C15 Fe2 C19 125.28(13) . . ?
C13 Fe2 C19 121.33(12) . . ?
C14 Fe2 C19 108.58(12) . . ?
C20 Fe2 C19 40.41(11) . . ?
C29 Fe3 C28 40.44(13) . . ?
C29 Fe3 C27 67.86(12) . . ?
C28 Fe3 C27 40.45(12) . . ?
C29 Fe3 C26 68.22(12) . . ?
C28 Fe3 C26 68.40(12) . . ?
C27 Fe3 C26 40.60(12) . . ?
C29 Fe3 C32 161.02(11) . . ?
C28 Fe3 C32 123.72(11) . . ?
C27 Fe3 C32 106.65(11) . . ?
C26 Fe3 C32 120.28(10) . . ?
C29 Fe3 C31 157.50(12) . . ?
C28 Fe3 C31 160.38(12) . . ?
C27 Fe3 C31 123.91(11) . . ?
C26 Fe3 C31 107.18(11) . . ?
C32 Fe3 C31 40.63(9) . . ?
C29 Fe3 C25 40.70(12) . . ?
C28 Fe3 C25 68.47(12) . . ?
C27 Fe3 C25 68.23(12) . . ?
C26 Fe3 C25 40.65(11) . . ?
C32 Fe3 C25 156.10(10) . . ?
C31 Fe3 C25 121.47(11) . . ?
C29 Fe3 C30 122.59(11) . . ?
C28 Fe3 C30 157.44(12) . . ?
C27 Fe3 C30 161.03(11) . . ?
C26 Fe3 C30 124.71(11) . . ?
C32 Fe3 C30 68.47(9) . . ?
C31 Fe3 C30 40.62(9) . . ?
C25 Fe3 C30 108.36(11) . . ?
C29 Fe3 C33 124.98(11) . . ?
C28 Fe3 C33 107.34(11) . . ?
C27 Fe3 C33 120.68(11) . . ?
C26 Fe3 C33 155.75(10) . . ?
C32 Fe3 C33 40.79(8) . . ?
C31 Fe3 C33 68.37(9) . . ?
C25 Fe3 C33 162.07(10) . . ?
C30 Fe3 C33 68.40(9) . . ?
C29 Fe3 C34 108.59(11) . . ?
C28 Fe3 C34 121.56(11) . . ?
C27 Fe3 C34 156.37(11) . . ?
C26 Fe3 C34 161.91(10) . . ?
C32 Fe3 C34 68.70(9) . . ?
C31 Fe3 C34 68.54(9) . . ?
C25 Fe3 C34 125.37(10) . . ?
C30 Fe3 C34 40.77(9) . . ?
C33 Fe3 C34 40.74(9) . . ?
C12 P1 C36 103.66(11) . . ?
C12 P1 C24 100.76(10) . . ?
C36 P1 C24 103.45(10) . . ?
C12 P1 W1 118.00(7) . . ?
C36 P1 W1 112.06(7) . . ?
C24 P1 W1 116.98(8) . . ?
C5 C1 C2 108.0(2) . . ?
C5 C1 Fe1 69.43(14) . . ?
C2 C1 Fe1 69.63(14) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Fe1 C1 H1 126.5 . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe1 69.93(14) . . ?
C1 C2 Fe1 69.79(14) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.8 . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe1 69.71(14) . . ?
C4 C3 Fe1 69.49(13) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 107.5(2) . . ?
C5 C4 Fe1 69.54(12) . . ?
C3 C4 Fe1 69.71(12) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 Fe1 69.90(13) . . ?
C1 C5 Fe1 69.95(13) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 108.5(2) . . ?
C7 C6 Fe1 69.77(14) . . ?
C10 C6 Fe1 69.90(12) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 Fe1 69.70(13) . . ?
C8 C7 Fe1 70.10(14) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 107.9(2) . . ?
C7 C8 Fe1 69.42(15) . . ?
C9 C8 Fe1 69.78(15) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 108.4(2) . . ?
C10 C9 Fe1 69.61(14) . . ?
C8 C9 Fe1 69.50(15) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.6 . . ?
C9 C10 C6 106.9(2) . . ?
C9 C10 C11 128.1(2) . . ?
C6 C10 C11 124.9(2) . . ?
C9 C10 Fe1 69.72(14) . . ?
C6 C10 Fe1 69.00(13) . . ?
C11 C10 Fe1 128.13(16) . . ?
C10 C11 C12 110.78(18) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 P1 114.98(16) . . ?
C11 C12 H12A 108.5 . . ?
P1 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
P1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C17 107.5(3) . . ?
C14 C13 Fe2 69.87(17) . . ?
C17 C13 Fe2 69.42(16) . . ?
C14 C13 H13 126.3 . . ?
C17 C13 H13 126.3 . . ?
Fe2 C13 H13 126.0 . . ?
C15 C14 C13 108.7(3) . . ?
C15 C14 Fe2 69.90(18) . . ?
C13 C14 Fe2 69.64(16) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe2 C14 H14 126.4 . . ?
C14 C15 C16 108.3(3) . . ?
C14 C15 Fe2 70.19(17) . . ?
C16 C15 Fe2 69.44(16) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
Fe2 C15 H15 126.1 . . ?
C15 C16 C17 108.2(3) . . ?
C15 C16 Fe2 70.19(18) . . ?
C17 C16 Fe2 69.79(16) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe2 C16 H16 125.7 . . ?
C16 C17 C13 107.4(3) . . ?
C16 C17 Fe2 69.37(16) . . ?
C13 C17 Fe2 69.80(16) . . ?
C16 C17 H17 126.3 . . ?
C13 C17 H17 126.3 . . ?
Fe2 C17 H17 126.1 . . ?
C22 C18 C19 108.3(2) . . ?
C22 C18 Fe2 69.79(13) . . ?
C19 C18 Fe2 69.98(13) . . ?
C22 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
Fe2 C18 H18 126.0 . . ?
C20 C19 C18 108.0(2) . . ?
C20 C19 Fe2 69.72(14) . . ?
C18 C19 Fe2 69.01(13) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe2 C19 H19 126.8 . . ?
C19 C20 C21 108.0(2) . . ?
C19 C20 Fe2 69.88(14) . . ?
C21 C20 Fe2 69.21(13) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe2 C20 H20 126.5 . . ?
C20 C21 C22 108.5(2) . . ?
C20 C21 Fe2 70.05(14) . . ?
C22 C21 Fe2 69.63(13) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe2 C21 H21 126.2 . . ?
C18 C22 C21 107.16(19) . . ?
C18 C22 C23 127.4(2) . . ?
C21 C22 C23 125.4(2) . . ?
C18 C22 Fe2 69.41(12) . . ?
C21 C22 Fe2 69.25(12) . . ?
C23 C22 Fe2 126.56(15) . . ?
C22 C23 C24 111.41(18) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 P1 114.43(16) . . ?
C23 C24 H24A 108.7 . . ?
P1 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
P1 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C29 C25 C26 107.3(3) . . ?
C29 C25 Fe3 69.22(15) . . ?
C26 C25 Fe3 69.52(15) . . ?
C29 C25 H25 126.4 . . ?
C26 C25 H25 126.4 . . ?
Fe3 C25 H25 126.5 . . ?
C27 C26 C25 107.8(3) . . ?
C27 C26 Fe3 69.68(16) . . ?
C25 C26 Fe3 69.83(16) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe3 C26 H26 126.0 . . ?
C28 C27 C26 108.4(3) . . ?
C28 C27 Fe3 69.61(16) . . ?
C26 C27 Fe3 69.73(16) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
Fe3 C27 H27 126.5 . . ?
C29 C28 C27 107.7(3) . . ?
C29 C28 Fe3 69.70(15) . . ?
C27 C28 Fe3 69.95(16) . . ?
C29 C28 H28 126.1 . . ?
C27 C28 H28 126.1 . . ?
Fe3 C28 H28 125.8 . . ?
C28 C29 C25 108.7(3) . . ?
C28 C29 Fe3 69.86(15) . . ?
C25 C29 Fe3 70.08(14) . . ?
C28 C29 H29 125.6 . . ?
C25 C29 H29 125.6 . . ?
Fe3 C29 H29 126.0 . . ?
C31 C30 C34 108.2(2) . . ?
C31 C30 Fe3 69.56(13) . . ?
C34 C30 Fe3 69.87(13) . . ?
C31 C30 H30 125.9 . . ?
C34 C30 H30 125.9 . . ?
Fe3 C30 H30 126.3 . . ?
C32 C31 C30 108.3(2) . . ?
C32 C31 Fe3 69.67(12) . . ?
C30 C31 Fe3 69.82(12) . . ?
C32 C31 H31 125.8 . . ?
C30 C31 H31 125.8 . . ?
Fe3 C31 H31 126.2 . . ?
C31 C32 C33 107.85(19) . . ?
C31 C32 Fe3 69.70(12) . . ?
C33 C32 Fe3 69.78(12) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 H32 126.1 . . ?
Fe3 C32 H32 126.0 . . ?
C32 C33 C34 108.24(19) . . ?
C32 C33 Fe3 69.43(13) . . ?
C34 C33 Fe3 69.85(13) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe3 C33 H33 126.4 . . ?
C33 C34 C30 107.40(19) . . ?
C33 C34 C35 126.6(2) . . ?
C30 C34 C35 125.9(2) . . ?
C33 C34 Fe3 69.41(13) . . ?
C30 C34 Fe3 69.37(13) . . ?
C35 C34 Fe3 130.16(15) . . ?
C34 C35 C36 113.32(19) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 P1 118.43(16) . . ?
C35 C36 H36A 107.7 . . ?
P1 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
P1 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
O1 C37 W1 175.0(2) . . ?
O2 C38 W1 178.2(2) . . ?
O3 C39 W1 179.1(2) . . ?
O4 C40 W1 178.6(2) . . ?
O5 C41 W1 178.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.7(3) . . . . ?
Fe1 C1 C2 C3 59.76(17) . . . . ?
C5 C1 C2 Fe1 -59.01(17) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
Fe1 C2 C3 C4 58.98(17) . . . . ?
C1 C2 C3 Fe1 -59.67(17) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
Fe1 C3 C4 C5 59.48(17) . . . . ?
C2 C3 C4 Fe1 -59.11(17) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe1 C4 C5 C1 59.69(16) . . . . ?
C3 C4 C5 Fe1 -59.59(16) . . . . ?
C2 C1 C5 C4 -0.5(3) . . . . ?
Fe1 C1 C5 C4 -59.66(17) . . . . ?
C2 C1 C5 Fe1 59.13(17) . . . . ?
C10 C6 C7 C8 -0.3(3) . . . . ?
Fe1 C6 C7 C8 -59.66(18) . . . . ?
C10 C6 C7 Fe1 59.38(16) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
Fe1 C7 C8 C9 -59.37(18) . . . . ?
C6 C7 C8 Fe1 59.42(17) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
Fe1 C8 C9 C10 -58.94(17) . . . . ?
C7 C8 C9 Fe1 59.14(18) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
Fe1 C9 C10 C6 -59.24(16) . . . . ?
C8 C9 C10 C11 -178.0(2) . . . . ?
Fe1 C9 C10 C11 123.1(2) . . . . ?
C8 C9 C10 Fe1 58.88(17) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
Fe1 C6 C10 C9 59.71(16) . . . . ?
C7 C6 C10 C11 178.1(2) . . . . ?
Fe1 C6 C10 C11 -122.6(2) . . . . ?
C7 C6 C10 Fe1 -59.31(17) . . . . ?
C9 C10 C11 C12 92.2(3) . . . . ?
C6 C10 C11 C12 -85.0(3) . . . . ?
Fe1 C10 C11 C12 -174.56(15) . . . . ?
C10 C11 C12 P1 149.47(16) . . . . ?
C36 P1 C12 C11 -175.48(16) . . . . ?
C24 P1 C12 C11 -68.63(18) . . . . ?
W1 P1 C12 C11 59.99(18) . . . . ?
C17 C13 C14 C15 0.3(3) . . . . ?
Fe2 C13 C14 C15 -59.2(2) . . . . ?
C17 C13 C14 Fe2 59.47(19) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
Fe2 C14 C15 C16 -59.2(2) . . . . ?
C13 C14 C15 Fe2 59.0(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
Fe2 C15 C16 C17 -59.68(19) . . . . ?
C14 C15 C16 Fe2 59.6(2) . . . . ?
C15 C16 C17 C13 0.2(3) . . . . ?
Fe2 C16 C17 C13 -59.72(18) . . . . ?
C15 C16 C17 Fe2 59.9(2) . . . . ?
C14 C13 C17 C16 -0.3(3) . . . . ?
Fe2 C13 C17 C16 59.45(18) . . . . ?
C14 C13 C17 Fe2 -59.76(19) . . . . ?
C22 C18 C19 C20 -0.5(3) . . . . ?
Fe2 C18 C19 C20 58.99(17) . . . . ?
C22 C18 C19 Fe2 -59.46(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
Fe2 C19 C20 C21 58.92(16) . . . . ?
C18 C19 C20 Fe2 -58.55(16) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
Fe2 C20 C21 C22 59.20(15) . . . . ?
C19 C20 C21 Fe2 -59.34(17) . . . . ?
C19 C18 C22 C21 0.4(2) . . . . ?
Fe2 C18 C22 C21 -59.20(15) . . . . ?
C19 C18 C22 C23 -179.5(2) . . . . ?
Fe2 C18 C22 C23 120.9(2) . . . . ?
C19 C18 C22 Fe2 59.58(16) . . . . ?
C20 C21 C22 C18 -0.2(3) . . . . ?
Fe2 C21 C22 C18 59.30(15) . . . . ?
C20 C21 C22 C23 179.7(2) . . . . ?
Fe2 C21 C22 C23 -120.8(2) . . . . ?
C20 C21 C22 Fe2 -59.46(16) . . . . ?
C18 C22 C23 C24 86.2(3) . . . . ?
C21 C22 C23 C24 -93.7(3) . . . . ?
Fe2 C22 C23 C24 177.12(16) . . . . ?
C22 C23 C24 P1 163.32(16) . . . . ?
C12 P1 C24 C23 -174.35(17) . . . . ?
C36 P1 C24 C23 -67.33(18) . . . . ?
W1 P1 C24 C23 56.38(18) . . . . ?
C29 C25 C26 C27 0.4(3) . . . . ?
Fe3 C25 C26 C27 59.54(18) . . . . ?
C29 C25 C26 Fe3 -59.15(18) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
Fe3 C26 C27 C28 59.03(19) . . . . ?
C25 C26 C27 Fe3 -59.64(18) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
Fe3 C27 C28 C29 59.70(18) . . . . ?
C26 C27 C28 Fe3 -59.10(18) . . . . ?
C27 C28 C29 C25 -0.4(3) . . . . ?
Fe3 C28 C29 C25 59.50(18) . . . . ?
C27 C28 C29 Fe3 -59.85(18) . . . . ?
C26 C25 C29 C28 0.0(3) . . . . ?
Fe3 C25 C29 C28 -59.37(18) . . . . ?
C26 C25 C29 Fe3 59.35(18) . . . . ?
C34 C30 C31 C32 0.1(3) . . . . ?
Fe3 C30 C31 C32 -59.24(16) . . . . ?
C34 C30 C31 Fe3 59.38(15) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
Fe3 C31 C32 C33 -59.58(15) . . . . ?
C30 C31 C32 Fe3 59.33(16) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
Fe3 C32 C33 C34 -59.27(15) . . . . ?
C31 C32 C33 Fe3 59.53(15) . . . . ?
C32 C33 C34 C30 -0.2(2) . . . . ?
Fe3 C33 C34 C30 -59.19(15) . . . . ?
C32 C33 C34 C35 -175.6(2) . . . . ?
Fe3 C33 C34 C35 125.4(2) . . . . ?
C32 C33 C34 Fe3 59.01(15) . . . . ?
C31 C30 C34 C33 0.0(2) . . . . ?
Fe3 C30 C34 C33 59.21(15) . . . . ?
C31 C30 C34 C35 175.5(2) . . . . ?
Fe3 C30 C34 C35 -125.3(2) . . . . ?
C31 C30 C34 Fe3 -59.19(16) . . . . ?
C33 C34 C35 C36 -35.3(3) . . . . ?
C30 C34 C35 C36 150.1(2) . . . . ?
Fe3 C34 C35 C36 57.8(3) . . . . ?
C34 C35 C36 P1 173.14(16) . . . . ?
C12 P1 C36 C35 53.9(2) . . . . ?
C24 P1 C36 C35 -50.9(2) . . . . ?
W1 P1 C36 C35 -177.78(15) . . . . ?

_refine_diff_density_max         4.251
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.173
_shelxl_version_number           2014/6


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
