# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1030585'
_audit_update_record             
;
2014-10-22 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CpFe(PEt3)2(Bpin)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H47 B Fe O2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         484.20

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.8799(10)
_cell_length_b                   16.5053(12)
_cell_length_c                   11.7284(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2686.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.2702
_cell_measurement_theta_max      26.2829
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048

_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            45734
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
All three ethyl groups and one of the pinacol methyl groups were
modeled over two disordered positions. The free variables refined
as follows: C4A-C5A:C4B:C5B = 0.51, C6A-C7A:C6B:C7B = 0.42, 
C8A-C9A:C8B-C9B = 0.44, C12A:C12B = 0.44. C-C bonds involved in
the disordered residues were restrained with DFIX, and ellipsoid
parameters for disordered carbons were restrained with SIMU and
DELU.
;

_reflns_number_total             3319
_reflns_number_gt                2741
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1040
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         3319
_refine_ls_number_parameters     220
_refine_ls_number_restraints     50
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.1504P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.38219(2) 0.75 0.42475(3) 0.02617(12) Uani d T P S 1.0 A .
P P1 0.28407(3) 0.64763(3) 0.40082(4) 0.03273(14) Uani d . . . 1.0 . .
B B1 0.3502(2) 0.75 0.5907(2) 0.0330(6) Uani d T P S 1.0 . .
C C1 0.51967(13) 0.79247(14) 0.46242(18) 0.0449(5) Uani d . . . 1.0 . .
H H1 0.5377 0.8283 0.5278 0.054 Uiso calc U . R 1.0 A .
C C2 0.49438(14) 0.81792(16) 0.3527(2) 0.0597(7) Uani d . . . 1.0 . .
H H2 0.4895 0.8755 0.327 0.072 Uiso calc U . R 1.0 A .
C C3 0.4792(2) 0.75 0.2841(3) 0.0689(12) Uani d T P S 1.0 A .
H H3 0.4616 0.75 0.2014 0.083 Uiso calc U P R 1.0 . .
C C4A 0.2927(4) 0.5899(3) 0.2648(4) 0.0492(14) Uani d U P D 0.507(7) A 1
H H4A1 0.3597 0.571 0.2541 0.059 Uiso calc U P R 0.507(7) A 1
H H4A2 0.2505 0.5416 0.2691 0.059 Uiso calc U P R 0.507(7) A 1
C C5A 0.2631(5) 0.6413(4) 0.1632(4) 0.0558(15) Uani d U P D 0.507(7) A 1
H H5A1 0.1952 0.6566 0.1706 0.084 Uiso calc U P R 0.507(7) A 1
H H5A2 0.2722 0.6102 0.0928 0.084 Uiso calc U P R 0.507(7) A 1
H H5A3 0.303 0.6903 0.1606 0.084 Uiso calc U P R 0.507(7) A 1
C C4B 0.2382(3) 0.6338(3) 0.2511(4) 0.0458(14) Uani d U P D 0.493(7) A 2
H H4B1 0.1935 0.5871 0.2504 0.055 Uiso calc U P R 0.493(7) A 2
H H4B2 0.2004 0.6825 0.23 0.055 Uiso calc U P R 0.493(7) A 2
C C5B 0.3150(5) 0.6199(4) 0.1594(5) 0.0586(17) Uani d U P D 0.493(7) A 2
H H5B1 0.3572 0.6674 0.155 0.088 Uiso calc U P R 0.493(7) A 2
H H5B2 0.2837 0.6114 0.0855 0.088 Uiso calc U P R 0.493(7) A 2
H H5B3 0.3533 0.572 0.1791 0.088 Uiso calc U P R 0.493(7) A 2
C C6A 0.1666(5) 0.6436(4) 0.4777(8) 0.0385(16) Uani d U P D 0.418(12) A 1
H H6A1 0.1764 0.623 0.5561 0.046 Uiso calc U P R 0.418(12) A 1
H H6A2 0.1385 0.6986 0.4828 0.046 Uiso calc U P R 0.418(12) A 1
C C7A 0.0897(6) 0.5805(5) 0.4045(8) 0.058(2) Uani d U P D 0.418(12) A 1
H H7A1 0.1083 0.524 0.4178 0.087 Uiso calc U P R 0.418(12) A 1
H H7A2 0.0934 0.5924 0.3227 0.087 Uiso calc U P R 0.418(12) A 1
H H7A3 0.0236 0.5891 0.4312 0.087 Uiso calc U P R 0.418(12) A 1
C C6B 0.1541(3) 0.6548(3) 0.4221(7) 0.0433(12) Uani d U P D 0.582(12) A 2
H H6B1 0.1406 0.6954 0.4822 0.052 Uiso calc U P R 0.582(12) A 2
H H6B2 0.1236 0.6738 0.3507 0.052 Uiso calc U P R 0.582(12) A 2
C C7B 0.1059(5) 0.5666(4) 0.4595(9) 0.066(2) Uani d U P D 0.582(12) A 2
H H7B1 0.083 0.5382 0.3913 0.098 Uiso calc U P R 0.582(12) A 2
H H7B2 0.0517 0.576 0.5114 0.098 Uiso calc U P R 0.582(12) A 2
H H7B3 0.1546 0.5334 0.498 0.098 Uiso calc U P R 0.582(12) A 2
C C8A 0.2976(4) 0.5546(3) 0.5036(5) 0.0437(15) Uani d U P D 0.442(8) A 1
H H8A1 0.2716 0.5703 0.579 0.052 Uiso calc U P R 0.442(8) A 1
H H8A2 0.2566 0.5103 0.4741 0.052 Uiso calc U P R 0.442(8) A 1
C C9A 0.3979(5) 0.5211(5) 0.5215(7) 0.064(2) Uani d U P D 0.442(8) A 1
H H9A1 0.4258 0.5062 0.4477 0.096 Uiso calc U P R 0.442(8) A 1
H H9A2 0.3945 0.4731 0.5704 0.096 Uiso calc U P R 0.442(8) A 1
H H9A3 0.4383 0.5623 0.5579 0.096 Uiso calc U P R 0.442(8) A 1
C C8B 0.3354(3) 0.5518(2) 0.4329(5) 0.0507(14) Uani d U P D 0.558(8) A 2
H H8B1 0.2905 0.5089 0.4073 0.061 Uiso calc U P R 0.558(8) A 2
H H8B2 0.3959 0.5457 0.3891 0.061 Uiso calc U P R 0.558(8) A 2
C C9B 0.3569(5) 0.5394(4) 0.5578(5) 0.0663(16) Uani d U P D 0.558(8) A 2
H H9B1 0.4034 0.5803 0.5833 0.099 Uiso calc U P R 0.558(8) A 2
H H9B2 0.3839 0.4852 0.5694 0.099 Uiso calc U P R 0.558(8) A 2
H H9B3 0.2972 0.5448 0.6019 0.099 Uiso calc U P R 0.558(8) A 2
C C10 0.3810(2) 0.75 0.7864(3) 0.0762(14) Uani d T P DS 1.0 . .
C C11 0.2708(2) 0.75 0.7676(2) 0.0591(9) Uani d T P S 1.0 A .
C C12A 0.4233(6) 0.7112(8) 0.8777(6) 0.091(4) Uani d . P D 0.438(12) A 1
H H12D 0.3802 0.6835 0.9325 0.109 Uiso calc U P R 0.438(12) A 1
H H12E 0.4855 0.6835 0.8642 0.109 Uiso calc U P R 0.438(12) A 1
C C12B 0.4148(5) 0.6523(6) 0.8164(8) 0.100(4) Uani d . P D 0.562(12) A 2
H H12A 0.3823 0.6151 0.7637 0.15 Uiso calc U P R 0.562(12) A 2
H H12B 0.3966 0.639 0.8949 0.15 Uiso calc U P R 0.562(12) A 2
H H12C 0.4847 0.647 0.8076 0.15 Uiso calc U P R 0.562(12) A 2
C C13 0.2189(3) 0.6768(3) 0.8104(3) 0.1004(12) Uani d . . . 1.0 . .
H H13A 0.1526 0.677 0.7815 0.151 Uiso calc U . R 1.0 A .
H H13B 0.2179 0.6775 0.894 0.151 Uiso calc U . R 1.0 . .
H H13C 0.252 0.6279 0.7839 0.151 Uiso calc U . R 1.0 . .
O O1 0.41919(15) 0.75 0.67601(16) 0.0611(7) Uani d T P S 1.0 A .
O O2 0.26323(17) 0.77122(15) 0.64450(18) 0.0382(9) Uani d . P . 0.5 A .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 B1 . 1.996(3) ?
Fe1 C1 7_575 2.0803(18) ?
Fe1 C1 . 2.0803(18) ?
Fe1 C2 . 2.097(2) ?
Fe1 C2 7_575 2.097(2) ?
Fe1 C3 . 2.130(3) ?
Fe1 P1 7_575 2.1881(5) ?
Fe1 P1 . 2.1882(5) ?
P1 C8B . 1.775(4) ?
P1 C6B . 1.825(5) ?
P1 C4A . 1.862(4) ?
P1 C6A . 1.865(6) ?
P1 C4B . 1.882(4) ?
P1 C8A . 1.962(5) ?
B1 O1 . 1.384(3) ?
B1 O2 7_575 1.407(4) ?
B1 O2 . 1.407(4) ?
C1 C2 . 1.399(3) ?
C1 C1 7_575 1.402(4) ?
C1 H1 . 1.0 ?
C2 C3 . 1.396(3) ?
C2 H2 . 1.0 ?
C3 C2 7_575 1.396(3) ?
C3 H3 . 1.0 ?
C4A C5A . 1.519(8) ?
C4A H4A1 . 0.99 ?
C4A H4A2 . 0.99 ?
C5A H5A1 . 0.98 ?
C5A H5A2 . 0.98 ?
C5A H5A3 . 0.98 ?
C4B C5B . 1.532(8) ?
C4B H4B1 . 0.99 ?
C4B H4B2 . 0.99 ?
C5B H5B1 . 0.98 ?
C5B H5B2 . 0.98 ?
C5B H5B3 . 0.98 ?
C6A C7A . 1.722(11) ?
C6A H6A1 . 0.99 ?
C6A H6A2 . 0.99 ?
C7A H7A1 . 0.98 ?
C7A H7A2 . 0.98 ?
C7A H7A3 . 0.98 ?
C6B C7B . 1.662(8) ?
C6B H6B1 . 0.99 ?
C6B H6B2 . 0.99 ?
C7B H7B1 . 0.98 ?
C7B H7B2 . 0.98 ?
C7B H7B3 . 0.98 ?
C8A C9A . 1.512(9) ?
C8A H8A1 . 0.99 ?
C8A H8A2 . 0.99 ?
C9A H9A1 . 0.98 ?
C9A H9A2 . 0.98 ?
C9A H9A3 . 0.98 ?
C8B C9B . 1.509(8) ?
C8B H8B1 . 0.99 ?
C8B H8B2 . 0.99 ?
C9B H9B1 . 0.98 ?
C9B H9B2 . 0.98 ?
C9B H9B3 . 0.98 ?
C10 C12A 7_575 1.379(6) ?
C10 C12A . 1.379(6) ?
C10 O1 . 1.398(4) ?
C10 C11 . 1.546(5) ?
C10 C12B 7_575 1.716(7) ?
C10 C12B . 1.716(7) ?
C11 C13 7_575 1.494(4) ?
C11 C13 . 1.494(4) ?
C11 O2 . 1.490(3) ?
C11 O2 7_575 1.490(3) ?
C12A C12A 7_575 1.28(3) ?
C12A H12D . 0.99 ?
C12A H12E . 0.99 ?
C12B H12A . 0.98 ?
C12B H12B . 0.98 ?
C12B H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
O2 O2 7_575 0.700(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 Fe1 C1 . 7_575 89.81(10) ?
B1 Fe1 C1 . . 89.81(10) ?
C1 Fe1 C1 7_575 . 39.39(13) ?
B1 Fe1 C2 . . 123.92(11) ?
C1 Fe1 C2 7_575 . 65.45(8) ?
C1 Fe1 C2 . . 39.12(9) ?
B1 Fe1 C2 . 7_575 123.92(11) ?
C1 Fe1 C2 7_575 7_575 39.13(9) ?
C1 Fe1 C2 . 7_575 65.45(8) ?
C2 Fe1 C2 . 7_575 64.64(15) ?
B1 Fe1 C3 . . 153.61(13) ?
C1 Fe1 C3 7_575 . 65.45(10) ?
C1 Fe1 C3 . . 65.44(10) ?
C2 Fe1 C3 . . 38.56(9) ?
C2 Fe1 C3 7_575 . 38.56(9) ?
B1 Fe1 P1 . 7_575 89.25(6) ?
C1 Fe1 P1 7_575 7_575 149.13(6) ?
C1 Fe1 P1 . 7_575 109.75(6) ?
C2 Fe1 P1 . 7_575 89.87(7) ?
C2 Fe1 P1 7_575 7_575 145.42(9) ?
C3 Fe1 P1 . 7_575 107.11(5) ?
B1 Fe1 P1 . . 89.25(6) ?
C1 Fe1 P1 7_575 . 109.75(6) ?
C1 Fe1 P1 . . 149.13(6) ?
C2 Fe1 P1 . . 145.42(9) ?
C2 Fe1 P1 7_575 . 89.86(7) ?
C3 Fe1 P1 . . 107.11(5) ?
P1 Fe1 P1 7_575 . 101.09(3) ?
C8B P1 C6B . . 115.2(2) ?
C4A P1 C6A . . 116.9(3) ?
C8B P1 C4B . . 103.0(2) ?
C6B P1 C4B . . 78.5(3) ?
C4A P1 C8A . . 96.9(2) ?
C6A P1 C8A . . 76.0(3) ?
C8B P1 Fe1 . . 114.29(14) ?
C6B P1 Fe1 . . 123.20(14) ?
C4A P1 Fe1 . . 117.73(14) ?
C6A P1 Fe1 . . 120.64(18) ?
C4B P1 Fe1 . . 115.09(14) ?
C8A P1 Fe1 . . 117.77(16) ?
O1 B1 O2 . 7_575 105.6(2) ?
O1 B1 O2 . . 105.6(2) ?
O2 B1 O2 7_575 . 28.8(2) ?
O1 B1 Fe1 . . 123.4(2) ?
O2 B1 Fe1 7_575 . 128.9(2) ?
O2 B1 Fe1 . . 128.9(2) ?
C2 C1 C1 . 7_575 107.47(15) ?
C2 C1 Fe1 . . 71.07(12) ?
C1 C1 Fe1 7_575 . 70.31(6) ?
C2 C1 H1 . . 126.2 ?
C1 C1 H1 7_575 . 126.2 ?
Fe1 C1 H1 . . 126.2 ?
C3 C2 C1 . . 109.1(2) ?
C3 C2 Fe1 . . 72.01(15) ?
C1 C2 Fe1 . . 69.81(11) ?
C3 C2 H2 . . 125.4 ?
C1 C2 H2 . . 125.4 ?
Fe1 C2 H2 . . 125.4 ?
C2 C3 C2 . 7_575 106.9(3) ?
C2 C3 Fe1 . . 69.43(14) ?
C2 C3 Fe1 7_575 . 69.43(14) ?
C2 C3 H3 . . 126.6 ?
C2 C3 H3 7_575 . 126.6 ?
Fe1 C3 H3 . . 126.6 ?
C5A C4A P1 . . 111.6(4) ?
C5A C4A H4A1 . . 109.3 ?
P1 C4A H4A1 . . 109.3 ?
C5A C4A H4A2 . . 109.3 ?
P1 C4A H4A2 . . 109.3 ?
H4A1 C4A H4A2 . . 108.0 ?
C4A C5A H5A1 . . 109.5 ?
C4A C5A H5A2 . . 109.5 ?
H5A1 C5A H5A2 . . 109.5 ?
C4A C5A H5A3 . . 109.5 ?
H5A1 C5A H5A3 . . 109.5 ?
H5A2 C5A H5A3 . . 109.5 ?
C5B C4B P1 . . 115.9(4) ?
C5B C4B H4B1 . . 108.3 ?
P1 C4B H4B1 . . 108.3 ?
C5B C4B H4B2 . . 108.3 ?
P1 C4B H4B2 . . 108.3 ?
H4B1 C4B H4B2 . . 107.4 ?
C4B C5B H5B1 . . 109.5 ?
C4B C5B H5B2 . . 109.5 ?
H5B1 C5B H5B2 . . 109.5 ?
C4B C5B H5B3 . . 109.5 ?
H5B1 C5B H5B3 . . 109.5 ?
H5B2 C5B H5B3 . . 109.5 ?
C7A C6A P1 . . 108.8(5) ?
C7A C6A H6A1 . . 109.9 ?
P1 C6A H6A1 . . 109.9 ?
C7A C6A H6A2 . . 109.9 ?
P1 C6A H6A2 . . 109.9 ?
H6A1 C6A H6A2 . . 108.3 ?
C6A C7A H7A1 . . 109.5 ?
C6A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
C6A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
C7B C6B P1 . . 112.2(4) ?
C7B C6B H6B1 . . 109.2 ?
P1 C6B H6B1 . . 109.2 ?
C7B C6B H6B2 . . 109.2 ?
P1 C6B H6B2 . . 109.2 ?
H6B1 C6B H6B2 . . 107.9 ?
C6B C7B H7B1 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 109.5 ?
C6B C7B H7B3 . . 109.5 ?
H7B1 C7B H7B3 . . 109.5 ?
H7B2 C7B H7B3 . . 109.5 ?
C9A C8A P1 . . 117.4(4) ?
C9A C8A H8A1 . . 108.0 ?
P1 C8A H8A1 . . 108.0 ?
C9A C8A H8A2 . . 108.0 ?
P1 C8A H8A2 . . 108.0 ?
H8A1 C8A H8A2 . . 107.2 ?
C8A C9A H9A1 . . 109.5 ?
C8A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 109.5 ?
C8A C9A H9A3 . . 109.5 ?
H9A1 C9A H9A3 . . 109.5 ?
H9A2 C9A H9A3 . . 109.5 ?
C9B C8B P1 . . 113.9(4) ?
C9B C8B H8B1 . . 108.8 ?
P1 C8B H8B1 . . 108.8 ?
C9B C8B H8B2 . . 108.8 ?
P1 C8B H8B2 . . 108.8 ?
H8B1 C8B H8B2 . . 107.7 ?
C8B C9B H9B1 . . 109.5 ?
C8B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 109.5 ?
C8B C9B H9B3 . . 109.5 ?
H9B1 C9B H9B3 . . 109.5 ?
H9B2 C9B H9B3 . . 109.5 ?
C12A C10 C12A 7_575 . 55.4(11) ?
C12A C10 O1 7_575 . 123.9(5) ?
C12A C10 O1 . . 123.9(5) ?
C12A C10 C11 7_575 . 122.1(4) ?
C12A C10 C11 . . 122.1(4) ?
O1 C10 C11 . . 104.1(2) ?
O1 C10 C12B . 7_575 95.0(3) ?
C11 C10 C12B . 7_575 107.4(3) ?
O1 C10 C12B . . 95.0(3) ?
C11 C10 C12B . . 107.4(3) ?
C12B C10 C12B 7_575 . 140.1(8) ?
C13 C11 C13 7_575 . 108.0(4) ?
C13 C11 O2 7_575 . 95.8(2) ?
C13 C11 O2 . . 118.8(2) ?
C13 C11 O2 7_575 7_575 118.8(2) ?
C13 C11 O2 . 7_575 95.8(2) ?
O2 C11 O2 . 7_575 27.2(2) ?
C13 C11 C10 7_575 . 115.5(2) ?
C13 C11 C10 . . 115.5(2) ?
O2 C11 C10 . . 102.0(2) ?
O2 C11 C10 7_575 . 102.0(2) ?
C12A C12A C10 7_575 . 62.3(6) ?
C12A C12A H12D 7_575 . 117.5 ?
C10 C12A H12D . . 117.5 ?
C12A C12A H12E 7_575 . 117.5 ?
C10 C12A H12E . . 117.5 ?
H12D C12A H12E . . 114.6 ?
C10 C12B H12A . . 109.5 ?
C10 C12B H12B . . 109.5 ?
H12A C12B H12B . . 109.5 ?
C10 C12B H12C . . 109.5 ?
H12A C12B H12C . . 109.5 ?
H12B C12B H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
B1 O1 C10 . . 114.0(2) ?
O2 O2 B1 7_575 . 75.58(10) ?
O2 O2 C11 7_575 . 76.40(10) ?
B1 O2 C11 . . 108.4(2) ?

####################################################################### 
# 
# 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/. 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1030586'
_audit_update_record             
;
2014-10-22 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CpFe(P(OMe)3)2(Bpin)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H35 B Fe O8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         496.05

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.5518(18)
_cell_length_b                   14.372(2)
_cell_length_c                   16.310(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.637(5)
_cell_angle_gamma                90
_cell_volume                     2343.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3764
_cell_measurement_theta_min      2.4746
_cell_measurement_theta_max      28.5614
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048

_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            17523
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_full        26.74
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
A phosphite oxygen was modeled over two disordered positions.
The free variable refined as follows: O5A:O5B = 0.50. This
disordered oxygen was restrained with SIMU and DELU. A Level A
checkCIF error for positive residual density on Fe1 was not
eliminated upon de-twinning.
;

_reflns_number_total             4822
_reflns_number_gt                2641
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1174
_refine_ls_wR_factor_gt          0.3086
_refine_ls_wR_factor_ref         0.3644
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.177
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     282
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.437
_refine_diff_density_min         -1.697
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.13074(12) 0.75045(5) 0.03034(6) 0.0382(4) Uani d . . . 1.0 . .
P P1 0.1672(2) 0.86457(10) -0.03806(12) 0.0453(6) Uani d . . . 1.0 . .
P P2 0.1396(2) 0.64995(10) -0.06131(11) 0.0414(6) Uani d . . . 1.0 . .
B B1 0.3290(10) 0.7440(4) 0.0876(5) 0.040(2) Uani d . . . 1.0 . .
C C1 0.0917(10) 0.8042(5) 0.1392(5) 0.061(2) Uani d . . . 1.0 . .
H H1 0.1477 0.8509 0.1806 0.074 Uiso calc U . R 1.0 . .
C C2 0.1058(10) 0.7057(5) 0.1468(5) 0.059(2) Uani d . . . 1.0 . .
H H2 0.1721 0.6705 0.1944 0.07 Uiso calc U . R 1.0 . .
C C3 0.0041(11) 0.6671(5) 0.0747(5) 0.060(3) Uani d . . . 1.0 . .
H H3 -0.0117 0.5992 0.0626 0.073 Uiso calc U . R 1.0 . .
C C4 -0.0727(11) 0.7395(5) 0.0239(5) 0.054(2) Uani d . . . 1.0 . .
H H4 -0.1514 0.7322 -0.0297 0.065 Uiso calc U . R 1.0 . .
C C5 -0.0161(10) 0.8247(5) 0.0630(5) 0.056(2) Uani d . . . 1.0 . .
H H5 -0.0489 0.8883 0.0419 0.068 Uiso calc U . R 1.0 . .
C C6 0.5306(11) 0.7542(4) 0.1946(5) 0.055(2) Uani d . . . 1.0 . .
C C7 0.5546(11) 0.7225(6) 0.1100(6) 0.063(2) Uani d . . . 1.0 . .
C C8 0.5396(13) 0.6721(8) 0.2576(7) 0.099(4) Uani d . . . 1.0 . .
H H8A 0.5151 0.6938 0.3075 0.148 Uiso calc U . R 1.0 . .
H H8B 0.6313 0.648 0.2774 0.148 Uiso calc U . R 1.0 . .
H H8C 0.4782 0.6227 0.2278 0.148 Uiso calc U . R 1.0 . .
C C9 0.6224(13) 0.8316(7) 0.2452(8) 0.095(4) Uani d . . . 1.0 . .
H H9A 0.613 0.8867 0.2083 0.143 Uiso calc U . R 1.0 . .
H H9B 0.7155 0.8102 0.2632 0.143 Uiso calc U . R 1.0 . .
H H9C 0.5976 0.8475 0.2965 0.143 Uiso calc U . R 1.0 . .
C C10 0.6448(12) 0.6438(7) 0.1140(7) 0.092(4) Uani d . . . 1.0 . .
H H10A 0.6229 0.5931 0.1473 0.138 Uiso calc U . R 1.0 . .
H H10B 0.7375 0.6635 0.142 0.138 Uiso calc U . R 1.0 . .
H H10C 0.6343 0.6221 0.0552 0.138 Uiso calc U . R 1.0 . .
C C11 0.6003(11) 0.8054(6) 0.0646(6) 0.079(3) Uani d . . . 1.0 . .
H H11A 0.5842 0.7902 0.0035 0.119 Uiso calc U . R 1.0 . .
H H11B 0.6959 0.8169 0.0929 0.119 Uiso calc U . R 1.0 . .
H H11C 0.5494 0.8613 0.0688 0.119 Uiso calc U . R 1.0 . .
C C12 0.2737(13) 0.9918(6) 0.0807(7) 0.105(4) Uani d . . . 1.0 . .
H H12A 0.2381 0.9877 0.1292 0.158 Uiso calc U . R 1.0 . .
H H12B 0.3028 1.0558 0.0758 0.158 Uiso calc U . R 1.0 . .
H H12C 0.3501 0.9496 0.0908 0.158 Uiso calc U . R 1.0 . .
C C13 0.3258(12) 0.9362(6) -0.1192(6) 0.087(4) Uani d . . . 1.0 . .
H H13A 0.2769 0.9928 -0.1142 0.131 Uiso calc U . R 1.0 . .
H H13B 0.297 0.9156 -0.1796 0.131 Uiso calc U . R 1.0 . .
H H13C 0.4219 0.9494 -0.1002 0.131 Uiso calc U . R 1.0 . .
C C14 -0.0414(12) 0.8502(7) -0.1786(6) 0.079(3) Uani d . . . 1.0 . .
H H14A -0.0433 0.8245 -0.2347 0.119 Uiso calc U . R 1.0 A 1
H H14B -0.111 0.8979 -0.1876 0.119 Uiso calc U . R 1.0 A 1
H H14C -0.0577 0.8004 -0.1423 0.119 Uiso calc U . R 1.0 A 1
C C15 -0.0262(10) 0.5606(5) -0.1940(4) 0.064(3) Uani d . . . 1.0 . .
H H15A -0.0156 0.5958 -0.2429 0.096 Uiso calc U . R 1.0 . .
H H15B -0.116 0.5334 -0.2106 0.096 Uiso calc U . R 1.0 . .
H H15C 0.0408 0.5109 -0.178 0.096 Uiso calc U . R 1.0 . .
C C16 0.3294(13) 0.6505(7) -0.1365(6) 0.084(3) Uani d . . . 1.0 . .
H H16A 0.3932 0.6896 -0.0934 0.125 Uiso calc U . R 1.0 . .
H H16B 0.3373 0.6626 -0.1938 0.125 Uiso calc U . R 1.0 . .
H H16C 0.349 0.5848 -0.1216 0.125 Uiso calc U . R 1.0 . .
C C17 0.2499(10) 0.5149(5) 0.0509(4) 0.062(3) Uani d . . . 1.0 . .
H H17A 0.2512 0.5653 0.0916 0.093 Uiso calc U . R 1.0 . .
H H17B 0.3408 0.491 0.0619 0.093 Uiso calc U . R 1.0 . .
H H17C 0.1917 0.4647 0.0584 0.093 Uiso calc U . R 1.0 . .
O O1 0.3956(6) 0.7852(3) 0.1673(3) 0.0516(14) Uani d . . . 1.0 . .
O O2 0.4202(6) 0.6982(3) 0.0579(3) 0.0537(14) Uani d . . . 1.0 . .
O O3 0.1742(7) 0.9668(3) 0.0041(4) 0.0689(18) Uani d . . . 1.0 . .
O O4 0.2984(7) 0.8637(3) -0.0654(4) 0.0620(17) Uani d . . . 1.0 . .
O O5A 0.078(5) 0.888(3) -0.140(2) 0.077(11) Uani d U P . 0.50(9) B 1
O O5B 0.044(3) 0.9076(12) -0.115(2) 0.061(6) Uani d U P . 0.50(9) B 2
O O6 -0.0083(7) 0.6218(3) -0.1217(3) 0.0568(16) Uani d . . . 1.0 . .
O O7 0.2010(7) 0.6707(3) -0.1374(3) 0.0526(15) Uani d . . . 1.0 . .
O O8 0.2014(7) 0.5487(3) -0.0335(3) 0.0611(18) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 B1 . 2.002(10) ?
Fe1 C5 . 2.086(8) ?
Fe1 P1 . 2.0875(17) ?
Fe1 C3 . 2.088(8) ?
Fe1 C1 . 2.095(7) ?
Fe1 C2 . 2.100(6) ?
Fe1 P2 . 2.1021(17) ?
Fe1 C4 . 2.121(11) ?
P1 O4 . 1.584(6) ?
P1 O5B . 1.61(2) ?
P1 O3 . 1.614(4) ?
P1 O5A . 1.658(18) ?
P2 O8 . 1.600(5) ?
P2 O7 . 1.601(5) ?
P2 O6 . 1.609(7) ?
B1 O2 . 1.375(10) ?
B1 O1 . 1.397(9) ?
C1 C5 . 1.422(12) ?
C1 C2 . 1.423(12) ?
C1 H1 . 1.0 ?
C2 C3 . 1.428(12) ?
C2 H2 . 1.0 ?
C3 C4 . 1.412(12) ?
C3 H3 . 1.0 ?
C4 C5 . 1.420(11) ?
C4 H4 . 1.0 ?
C5 H5 . 1.0 ?
C6 O1 . 1.422(12) ?
C6 C9 . 1.531(13) ?
C6 C8 . 1.547(11) ?
C6 C7 . 1.548(11) ?
C7 O2 . 1.444(12) ?
C7 C10 . 1.467(13) ?
C7 C11 . 1.558(12) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 O3 . 1.399(12) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 O4 . 1.450(8) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O5A . 1.34(3) ?
C14 O5B . 1.41(3) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 O6 . 1.434(8) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 O7 . 1.382(12) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 O8 . 1.393(8) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 Fe1 C5 . . 130.9(3) ?
B1 Fe1 P1 . . 86.7(2) ?
C5 Fe1 P1 . . 90.8(2) ?
B1 Fe1 C3 . . 120.1(3) ?
C5 Fe1 C3 . . 66.1(3) ?
P1 Fe1 C3 . . 152.0(3) ?
B1 Fe1 C1 . . 94.6(4) ?
C5 Fe1 C1 . . 39.8(3) ?
P1 Fe1 C1 . . 106.5(2) ?
C3 Fe1 C1 . . 66.2(3) ?
B1 Fe1 C2 . . 88.7(4) ?
C5 Fe1 C2 . . 66.9(3) ?
P1 Fe1 C2 . . 145.3(2) ?
C3 Fe1 C2 . . 39.9(3) ?
C1 Fe1 C2 . . 39.7(3) ?
B1 Fe1 P2 . . 91.3(2) ?
C5 Fe1 P2 . . 137.6(3) ?
P1 Fe1 P2 . . 95.86(7) ?
C3 Fe1 P2 . . 91.8(2) ?
C1 Fe1 P2 . . 157.2(2) ?
C2 Fe1 P2 . . 118.7(2) ?
B1 Fe1 C4 . . 155.5(3) ?
C5 Fe1 C4 . . 39.5(3) ?
P1 Fe1 C4 . . 112.8(2) ?
C3 Fe1 C4 . . 39.2(3) ?
C1 Fe1 C4 . . 66.4(4) ?
C2 Fe1 C4 . . 66.7(4) ?
P2 Fe1 C4 . . 100.8(2) ?
O4 P1 O5B . . 110.2(15) ?
O4 P1 O3 . . 101.7(3) ?
O5B P1 O3 . . 84.0(10) ?
O4 P1 O5A . . 89.(2) ?
O3 P1 O5A . . 99.9(19) ?
O4 P1 Fe1 . . 118.09(19) ?
O5B P1 Fe1 . . 118.4(9) ?
O3 P1 Fe1 . . 118.6(2) ?
O5A P1 Fe1 . . 123.7(7) ?
O8 P2 O7 . . 99.2(3) ?
O8 P2 O6 . . 100.0(3) ?
O7 P2 O6 . . 97.2(3) ?
O8 P2 Fe1 . . 121.99(19) ?
O7 P2 Fe1 . . 122.98(18) ?
O6 P2 Fe1 . . 110.7(2) ?
O2 B1 O1 . . 109.2(8) ?
O2 B1 Fe1 . . 127.1(6) ?
O1 B1 Fe1 . . 123.7(6) ?
C5 C1 C2 . . 108.3(7) ?
C5 C1 Fe1 . . 69.8(4) ?
C2 C1 Fe1 . . 70.3(4) ?
C5 C1 H1 . . 125.8 ?
C2 C1 H1 . . 125.8 ?
Fe1 C1 H1 . . 125.8 ?
C1 C2 C3 . . 106.5(7) ?
C1 C2 Fe1 . . 70.0(4) ?
C3 C2 Fe1 . . 69.6(4) ?
C1 C2 H2 . . 126.7 ?
C3 C2 H2 . . 126.7 ?
Fe1 C2 H2 . . 126.7 ?
C4 C3 C2 . . 109.6(6) ?
C4 C3 Fe1 . . 71.7(5) ?
C2 C3 Fe1 . . 70.5(4) ?
C4 C3 H3 . . 125.2 ?
C2 C3 H3 . . 125.2 ?
Fe1 C3 H3 . . 125.2 ?
C3 C4 C5 . . 106.9(8) ?
C3 C4 Fe1 . . 69.1(6) ?
C5 C4 Fe1 . . 68.9(5) ?
C3 C4 H4 . . 126.5 ?
C5 C4 H4 . . 126.5 ?
Fe1 C4 H4 . . 126.5 ?
C4 C5 C1 . . 108.6(7) ?
C4 C5 Fe1 . . 71.6(5) ?
C1 C5 Fe1 . . 70.5(4) ?
C4 C5 H5 . . 125.7 ?
C1 C5 H5 . . 125.7 ?
Fe1 C5 H5 . . 125.7 ?
O1 C6 C9 . . 109.8(7) ?
O1 C6 C8 . . 106.9(8) ?
C9 C6 C8 . . 107.6(8) ?
O1 C6 C7 . . 104.2(7) ?
C9 C6 C7 . . 116.0(9) ?
C8 C6 C7 . . 112.0(7) ?
O2 C7 C10 . . 109.9(8) ?
O2 C7 C6 . . 100.8(8) ?
C10 C7 C6 . . 118.4(8) ?
O2 C7 C11 . . 107.4(7) ?
C10 C7 C11 . . 108.4(9) ?
C6 C7 C11 . . 111.3(7) ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C7 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O3 C12 H12A . . 109.5 ?
O3 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
O3 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O4 C13 H13A . . 109.5 ?
O4 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O4 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O5A C14 H14A . . 109.5 ?
O5A C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O5A C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O6 C15 H15A . . 109.5 ?
O6 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O6 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O7 C16 H16A . . 109.5 ?
O7 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O7 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O8 C17 H17A . . 109.5 ?
O8 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O8 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
B1 O1 C6 . . 108.3(6) ?
B1 O2 C7 . . 110.1(6) ?
C12 O3 P1 . . 122.3(6) ?
C13 O4 P1 . . 121.7(6) ?
C14 O5A P1 . . 123.(2) ?
C14 O5B P1 . . 121.2(12) ?
C15 O6 P2 . . 120.3(6) ?
C16 O7 P2 . . 126.2(6) ?
C17 O8 P2 . . 125.8(4) ?

####################################################################### 
# 
# 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/. 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1030587'
_audit_update_record             
;
2014-10-22 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CpFe(P(OCH2CF3)3)2(Bpin)
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 B F18 Fe O8 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         929.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7235(5)
_cell_length_b                   18.0733(9)
_cell_length_c                   18.7761(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.1998(15)
_cell_angle_gamma                90
_cell_volume                     3581.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.2011
_cell_measurement_theta_max      24.6036
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856

_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            37905
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
Several fluorine positions were modelled over two disordered
positions, respectively. Uncertainty in fluorine positions in
the CF3 groups leads to large shift/error (Level A error) as is
common in such residues. Refinement with DAMP did not improve
convergence.
;

_reflns_number_total             6114
_reflns_number_gt                4824
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1628
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.181
_refine_ls_number_reflns         6114
_refine_ls_number_parameters     549
_refine_ls_number_restraints     180
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.440
_refine_ls_shift/su_mean         0.016
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.39381(4) 0.32738(2) 0.54762(2) 0.04204(18) Uani d . . . 1.0 . .
P P1 0.30144(8) 0.33091(4) 0.63648(4) 0.0436(2) Uani d . . . 1.0 . .
P P2 0.29958(8) 0.23739(5) 0.49544(4) 0.0457(2) Uani d . . . 1.0 . .
B B1 0.5233(3) 0.25650(19) 0.59752(18) 0.0408(7) Uani d . . . 1.0 . .
C C1 0.5149(4) 0.3690(2) 0.4815(2) 0.0744(12) Uani d . . . 1.0 . .
H H1 0.5782 0.3398 0.4599 0.089 Uiso calc U . R 1.0 . .
C C2 0.3873(5) 0.3825(2) 0.4489(2) 0.0799(13) Uani d . . . 1.0 . .
H H2 0.3445 0.3644 0.4003 0.096 Uiso calc U . R 1.0 . .
C C3 0.3325(4) 0.4276(2) 0.4962(2) 0.0722(11) Uani d . . . 1.0 . .
H H3 0.2441 0.4474 0.4875 0.087 Uiso calc U . R 1.0 . .
C C4 0.4264(5) 0.4416(2) 0.5563(2) 0.0742(12) Uani d . . . 1.0 . .
H H4 0.4159 0.473 0.5987 0.089 Uiso calc U . R 1.0 . .
C C5 0.5374(4) 0.4053(2) 0.5475(2) 0.0716(11) Uani d . . . 1.0 . .
H H5 0.6199 0.4069 0.582 0.086 Uiso calc U . R 1.0 . .
C C6 0.7179(3) 0.1992(2) 0.62282(19) 0.0566(9) Uani d . . . 1.0 . .
C C7 0.6381(3) 0.17495(19) 0.67869(19) 0.0552(9) Uani d . . . 1.0 . .
C C8 0.7867(4) 0.1388(3) 0.5900(2) 0.0852(13) Uani d . . . 1.0 . .
H H8A 0.8325 0.1603 0.5542 0.128 Uiso calc U . R 1.0 . .
H H8B 0.7252 0.1024 0.5663 0.128 Uiso calc U . R 1.0 . .
H H8C 0.8469 0.1144 0.6281 0.128 Uiso calc U . R 1.0 . .
C C9 0.8124(4) 0.2609(3) 0.6506(3) 0.0865(13) Uani d . . . 1.0 . .
H H9A 0.7685 0.3006 0.6718 0.13 Uiso calc U . R 1.0 . .
H H9B 0.8489 0.2807 0.6102 0.13 Uiso calc U . R 1.0 . .
H H9C 0.8801 0.2409 0.6874 0.13 Uiso calc U . R 1.0 . .
C C10 0.5789(4) 0.0985(2) 0.6628(3) 0.0929(15) Uani d . . . 1.0 . .
H H10A 0.5359 0.0964 0.6122 0.139 Uiso calc U . R 1.0 . .
H H10B 0.5173 0.0895 0.6946 0.139 Uiso calc U . R 1.0 . .
H H10C 0.6453 0.0607 0.6713 0.139 Uiso calc U . R 1.0 . .
C C11 0.7042(5) 0.1795(3) 0.7573(2) 0.0951(17) Uani d . . . 1.0 . .
H H11A 0.6473 0.161 0.7888 0.143 Uiso calc U . R 1.0 . .
H H11B 0.7265 0.2311 0.7697 0.143 Uiso calc U . R 1.0 . .
H H11C 0.7813 0.1493 0.7641 0.143 Uiso calc U . R 1.0 . .
C C12 0.5005(4) 0.3713(2) 0.7398(2) 0.0636(10) Uani d . . . 1.0 . .
H H12A 0.5435 0.3732 0.6973 0.076 Uiso calc U . R 1.0 . .
H H12B 0.5401 0.3315 0.7724 0.076 Uiso calc U . R 1.0 . .
C C13 0.5159(5) 0.4432(3) 0.7784(3) 0.0978(17) Uani d . . . 1.0 . .
C C14 0.1135(4) 0.4097(3) 0.6777(2) 0.0800(13) Uani d . . . 1.0 . .
H H14A 0.167 0.4356 0.7185 0.096 Uiso calc U . R 1.0 . .
H H14B 0.0774 0.3649 0.6964 0.096 Uiso calc U . R 1.0 . .
C C15 0.0123(5) 0.4585(3) 0.6423(3) 0.0844(13) Uani d . . . 1.0 . .
C C16 0.2759(3) 0.2053(2) 0.70829(17) 0.0509(8) Uani d . . . 1.0 . .
H H16A 0.3469 0.2252 0.7441 0.061 Uiso calc U . R 1.0 . .
H H16B 0.3093 0.1658 0.6803 0.061 Uiso calc U . R 1.0 . .
C C17 0.1774(4) 0.1751(2) 0.7456(2) 0.0659(11) Uani d . . . 1.0 . .
C C18 0.0617(3) 0.2812(3) 0.48453(19) 0.0738(12) Uani d . . . 1.0 . .
H H18A 0.0874 0.3329 0.497 0.089 Uiso calc U . R 1.0 . .
H H18B 0.0508 0.2552 0.5294 0.089 Uiso calc U . R 1.0 . .
C C19 -0.0575(4) 0.2800(3) 0.4320(2) 0.0810(13) Uani d . . . 1.0 . .
C C20 0.4687(5) 0.1912(4) 0.4159(3) 0.115(2) Uani d U . . 1.0 . .
H H20A 0.5195 0.1802 0.4641 0.137 Uiso calc U . R 1.0 . .
H H20B 0.504 0.2361 0.3969 0.137 Uiso calc U . R 1.0 . .
C C21 0.4761(6) 0.1310(3) 0.3686(3) 0.0983(17) Uani d U . . 1.0 . .
C C22 0.2182(6) 0.1010(3) 0.5093(3) 0.1207(19) Uani d U . . 1.0 . .
H H22A 0.1444 0.1201 0.475 0.145 Uiso calc U . R 1.0 A 1
H H22B 0.2721 0.0738 0.4804 0.145 Uiso calc U . R 1.0 A 1
C C23A 0.1765(10) 0.0537(6) 0.5511(5) 0.063(2) Uani d U P . 0.481(6) B 1
C C23B 0.2477(13) 0.0350(5) 0.5527(6) 0.074(2) Uani d U P . 0.519(6) B 2
F F1 0.6358(3) 0.4573(2) 0.8018(2) 0.1573(17) Uani d . . . 1.0 . .
F F2 0.4702(5) 0.49733(18) 0.7360(3) 0.173(2) Uani d . . . 1.0 . .
F F3 0.4604(4) 0.4459(2) 0.8348(2) 0.1535(16) Uani d . . . 1.0 . .
F F4 0.0499(4) 0.51730(18) 0.6139(3) 0.1571(17) Uani d . . . 1.0 . .
F F5 -0.0631(4) 0.4787(2) 0.6878(2) 0.1532(16) Uani d . . . 1.0 . .
F F6 -0.0612(3) 0.4270(2) 0.5875(2) 0.1297(12) Uani d . . . 1.0 . .
F F7A 0.062(3) 0.160(2) 0.713(2) 0.091(6) Uani d U P . 0.36(8) C 1
F F8A 0.214(4) 0.128(3) 0.7970(18) 0.084(8) Uani d U P . 0.36(8) C 1
F F7B 0.087(2) 0.1459(10) 0.6930(18) 0.095(5) Uani d U P . 0.64(8) C 2
F F8B 0.228(2) 0.1140(15) 0.7813(19) 0.096(6) Uani d U P . 0.64(8) C 2
F F9 0.1365(4) 0.2252(2) 0.78710(18) 0.1325(13) Uani d . . . 1.0 . .
F F10A -0.153(5) 0.293(6) 0.461(3) 0.104(12) Uani d U P . 0.29(13) D 1
F F10B -0.145(3) 0.323(3) 0.4548(15) 0.110(8) Uani d U P . 0.71(13) D 2
F F11 -0.0452(3) 0.3119(2) 0.37036(15) 0.1229(13) Uani d . . . 1.0 . .
F F12 -0.0967(3) 0.2135(3) 0.4137(2) 0.1548(16) Uani d . . . 1.0 . .
F F13A 0.4048(10) 0.1211(8) 0.3131(5) 0.157(5) Uani d U P . 0.592(14) E 1
F F14A 0.4844(12) 0.0756(3) 0.4246(8) 0.162(6) Uani d U P . 0.592(14) E 1
F F13B 0.4329(14) 0.1712(12) 0.3056(7) 0.188(8) Uani d U P . 0.408(14) E 2
F F14B 0.3919(15) 0.0747(7) 0.3632(11) 0.159(6) Uani d U P . 0.408(14) E 2
F F15 0.5949(4) 0.1178(2) 0.36078(18) 0.1344(14) Uani d . . . 1.0 . .
F F16 0.2611(3) 0.03697(14) 0.61890(17) 0.1003(9) Uani d . . . 1.0 . .
F F17 0.1480(3) -0.01442(15) 0.52586(18) 0.1135(11) Uani d . . . 1.0 . .
F F18A 0.0837(5) 0.0902(3) 0.5675(3) 0.098(2) Uani d U P . 0.481(6) B 1
F F18B 0.3538(5) 0.0183(2) 0.5299(3) 0.0849(17) Uani d U P . 0.519(6) B 2
O O1 0.6243(2) 0.23207(13) 0.56675(11) 0.0532(6) Uani d . . . 1.0 . .
O O2 0.53462(19) 0.22833(12) 0.66682(11) 0.0473(5) Uani d . . . 1.0 . .
O O3 0.3709(2) 0.35590(16) 0.71695(12) 0.0640(7) Uani d . . . 1.0 . .
O O4 0.1871(2) 0.39022(14) 0.62335(12) 0.0593(6) Uani d . . . 1.0 . .
O O5 0.22096(19) 0.26286(13) 0.66083(11) 0.0507(5) Uani d . . . 1.0 . .
O O6 0.1549(2) 0.24537(16) 0.45228(12) 0.0656(7) Uani d . . . 1.0 . .
O O7 0.3413(2) 0.20389(16) 0.42254(12) 0.0638(7) Uani d . . . 1.0 . .
O O8 0.2890(3) 0.16306(13) 0.54126(13) 0.0617(7) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 B1 . 1.997(3) ?
Fe1 P2 . 2.0678(9) ?
Fe1 P1 . 2.0867(9) ?
Fe1 C5 . 2.087(4) ?
Fe1 C1 . 2.089(4) ?
Fe1 C2 . 2.095(3) ?
Fe1 C4 . 2.095(4) ?
Fe1 C3 . 2.102(4) ?
P1 O4 . 1.614(2) ?
P1 O5 . 1.614(2) ?
P1 O3 . 1.626(2) ?
P2 O8 . 1.610(2) ?
P2 O6 . 1.624(2) ?
P2 O7 . 1.630(2) ?
B1 O2 . 1.383(4) ?
B1 O1 . 1.387(4) ?
C1 C5 . 1.386(6) ?
C1 C2 . 1.418(6) ?
C1 H1 . 1.0 ?
C2 C3 . 1.408(6) ?
C2 H2 . 1.0 ?
C3 C4 . 1.396(6) ?
C3 H3 . 1.0 ?
C4 C5 . 1.394(6) ?
C4 H4 . 1.0 ?
C5 H5 . 1.0 ?
C6 O1 . 1.447(4) ?
C6 C8 . 1.510(5) ?
C6 C7 . 1.531(5) ?
C6 C9 . 1.534(5) ?
C7 O2 . 1.457(4) ?
C7 C11 . 1.522(5) ?
C7 C10 . 1.527(6) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 O3 . 1.407(4) ?
C12 C13 . 1.484(6) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 F2 . 1.301(7) ?
C13 F3 . 1.304(7) ?
C13 F1 . 1.309(6) ?
C14 O4 . 1.440(4) ?
C14 C15 . 1.464(6) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 F4 . 1.285(6) ?
C15 F6 . 1.310(6) ?
C15 F5 . 1.327(5) ?
C16 O5 . 1.427(4) ?
C16 C17 . 1.472(5) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 F8A . 1.29(4) ?
C17 F7A . 1.31(2) ?
C17 F9 . 1.319(5) ?
C17 F8B . 1.35(2) ?
C17 F7B . 1.361(18) ?
C18 O6 . 1.415(4) ?
C18 C19 . 1.470(5) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 F10A . 1.26(6) ?
C19 F12 . 1.300(6) ?
C19 F11 . 1.319(5) ?
C19 F10B . 1.35(2) ?
C20 O7 . 1.413(5) ?
C20 C21 . 1.415(7) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 F13A . 1.193(10) ?
C21 F15 . 1.329(6) ?
C21 F14B . 1.353(14) ?
C21 F13B . 1.397(12) ?
C21 F14A . 1.442(11) ?
C22 C23A . 1.293(11) ?
C22 O8 . 1.426(5) ?
C22 C23B . 1.448(13) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23A F18A . 1.275(13) ?
C23A F17 . 1.335(10) ?
C23A F16 . 1.458(11) ?
C23B F16 . 1.227(10) ?
C23B F18B . 1.320(13) ?
C23B F17 . 1.415(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 Fe1 P2 . . 87.63(10) ?
B1 Fe1 P1 . . 91.93(10) ?
P2 Fe1 P1 . . 98.14(4) ?
B1 Fe1 C5 . . 88.95(16) ?
P2 Fe1 C5 . . 146.01(13) ?
P1 Fe1 C5 . . 115.78(13) ?
B1 Fe1 C1 . . 93.21(16) ?
P2 Fe1 C1 . . 107.72(14) ?
P1 Fe1 C1 . . 153.81(14) ?
C5 Fe1 C1 . . 38.77(17) ?
B1 Fe1 C2 . . 129.19(18) ?
P2 Fe1 C2 . . 91.02(13) ?
P1 Fe1 C2 . . 138.32(15) ?
C5 Fe1 C2 . . 65.62(18) ?
C1 Fe1 C2 . . 39.61(17) ?
B1 Fe1 C4 . . 120.20(17) ?
P2 Fe1 C4 . . 150.77(14) ?
P1 Fe1 C4 . . 90.22(12) ?
C5 Fe1 C4 . . 38.93(17) ?
C1 Fe1 C4 . . 65.11(17) ?
C2 Fe1 C4 . . 65.12(17) ?
B1 Fe1 C3 . . 154.57(16) ?
P2 Fe1 C3 . . 111.92(14) ?
P1 Fe1 C3 . . 100.76(12) ?
C5 Fe1 C3 . . 65.71(17) ?
C1 Fe1 C3 . . 66.02(17) ?
C2 Fe1 C3 . . 39.21(17) ?
C4 Fe1 C3 . . 38.85(17) ?
O4 P1 O5 . . 96.87(13) ?
O4 P1 O3 . . 99.67(14) ?
O5 P1 O3 . . 97.37(13) ?
O4 P1 Fe1 . . 110.70(9) ?
O5 P1 Fe1 . . 123.81(9) ?
O3 P1 Fe1 . . 123.19(10) ?
O8 P2 O6 . . 100.90(14) ?
O8 P2 O7 . . 101.23(14) ?
O6 P2 O7 . . 89.64(12) ?
O8 P2 Fe1 . . 118.55(9) ?
O6 P2 Fe1 . . 120.66(11) ?
O7 P2 Fe1 . . 120.42(11) ?
O2 B1 O1 . . 109.3(3) ?
O2 B1 Fe1 . . 128.0(2) ?
O1 B1 Fe1 . . 122.6(2) ?
C5 C1 C2 . . 107.8(4) ?
C5 C1 Fe1 . . 70.6(2) ?
C2 C1 Fe1 . . 70.4(2) ?
C5 C1 H1 . . 126.1 ?
C2 C1 H1 . . 126.1 ?
Fe1 C1 H1 . . 126.1 ?
C3 C2 C1 . . 107.8(4) ?
C3 C2 Fe1 . . 70.7(2) ?
C1 C2 Fe1 . . 70.0(2) ?
C3 C2 H2 . . 126.1 ?
C1 C2 H2 . . 126.1 ?
Fe1 C2 H2 . . 126.1 ?
C4 C3 C2 . . 107.1(4) ?
C4 C3 Fe1 . . 70.3(2) ?
C2 C3 Fe1 . . 70.1(2) ?
C4 C3 H3 . . 126.4 ?
C2 C3 H3 . . 126.4 ?
Fe1 C3 H3 . . 126.4 ?
C5 C4 C3 . . 109.1(4) ?
C5 C4 Fe1 . . 70.2(2) ?
C3 C4 Fe1 . . 70.8(2) ?
C5 C4 H4 . . 125.4 ?
C3 C4 H4 . . 125.4 ?
Fe1 C4 H4 . . 125.4 ?
C1 C5 C4 . . 108.2(4) ?
C1 C5 Fe1 . . 70.7(2) ?
C4 C5 Fe1 . . 70.8(2) ?
C1 C5 H5 . . 125.9 ?
C4 C5 H5 . . 125.9 ?
Fe1 C5 H5 . . 125.9 ?
O1 C6 C8 . . 109.0(3) ?
O1 C6 C7 . . 102.5(2) ?
C8 C6 C7 . . 116.4(4) ?
O1 C6 C9 . . 106.3(3) ?
C8 C6 C9 . . 108.9(3) ?
C7 C6 C9 . . 113.1(3) ?
O2 C7 C11 . . 108.9(3) ?
O2 C7 C10 . . 106.8(3) ?
C11 C7 C10 . . 110.2(4) ?
O2 C7 C6 . . 102.0(3) ?
C11 C7 C6 . . 115.3(3) ?
C10 C7 C6 . . 112.9(3) ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C7 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O3 C12 C13 . . 109.9(3) ?
O3 C12 H12A . . 109.7 ?
C13 C12 H12A . . 109.7 ?
O3 C12 H12B . . 109.7 ?
C13 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
F2 C13 F3 . . 107.0(5) ?
F2 C13 F1 . . 107.5(6) ?
F3 C13 F1 . . 106.5(5) ?
F2 C13 C12 . . 111.2(4) ?
F3 C13 C12 . . 113.7(5) ?
F1 C13 C12 . . 110.6(4) ?
O4 C14 C15 . . 106.4(3) ?
O4 C14 H14A . . 110.5 ?
C15 C14 H14A . . 110.5 ?
O4 C14 H14B . . 110.5 ?
C15 C14 H14B . . 110.5 ?
H14A C14 H14B . . 108.6 ?
F4 C15 F6 . . 102.9(5) ?
F4 C15 F5 . . 108.1(4) ?
F6 C15 F5 . . 106.0(4) ?
F4 C15 C14 . . 115.1(5) ?
F6 C15 C14 . . 112.9(4) ?
F5 C15 C14 . . 111.1(4) ?
O5 C16 C17 . . 108.4(3) ?
O5 C16 H16A . . 110.0 ?
C17 C16 H16A . . 110.0 ?
O5 C16 H16B . . 110.0 ?
C17 C16 H16B . . 110.0 ?
H16A C16 H16B . . 108.4 ?
F8A C17 F7A . . 110.(2) ?
F8A C17 F9 . . 95.(2) ?
F7A C17 F9 . . 92.(2) ?
F9 C17 F8B . . 114.4(18) ?
F9 C17 F7B . . 115.2(16) ?
F8B C17 F7B . . 102.5(16) ?
F8A C17 C16 . . 116.9(19) ?
F7A C17 C16 . . 123.6(14) ?
F9 C17 C16 . . 111.6(4) ?
F8B C17 C16 . . 106.1(14) ?
F7B C17 C16 . . 106.1(16) ?
O6 C18 C19 . . 107.6(3) ?
O6 C18 H18A . . 110.2 ?
C19 C18 H18A . . 110.2 ?
O6 C18 H18B . . 110.2 ?
C19 C18 H18B . . 110.2 ?
H18A C18 H18B . . 108.5 ?
F10A C19 F12 . . 92.(5) ?
F10A C19 F11 . . 121.(4) ?
F12 C19 F11 . . 104.5(4) ?
F12 C19 F10B . . 114.(3) ?
F11 C19 F10B . . 102.(2) ?
F10A C19 C18 . . 113.(2) ?
F12 C19 C18 . . 113.1(5) ?
F11 C19 C18 . . 111.8(4) ?
F10B C19 C18 . . 110.6(10) ?
O7 C20 C21 . . 110.1(5) ?
O7 C20 H20A . . 109.6 ?
C21 C20 H20A . . 109.7 ?
O7 C20 H20B . . 109.6 ?
C21 C20 H20B . . 109.6 ?
H20A C20 H20B . . 108.2 ?
F13A C21 F15 . . 110.8(6) ?
F15 C21 F14B . . 119.9(7) ?
F15 C21 F13B . . 100.4(6) ?
F14B C21 F13B . . 102.1(12) ?
F13A C21 C20 . . 124.4(8) ?
F15 C21 C20 . . 111.6(6) ?
F14B C21 C20 . . 120.9(7) ?
F13B C21 C20 . . 94.9(10) ?
F13A C21 F14A . . 118.7(9) ?
F15 C21 F14A . . 91.2(6) ?
C20 C21 F14A . . 94.6(7) ?
C23A C22 O8 . . 118.7(6) ?
O8 C22 C23B . . 111.4(6) ?
C23A C22 H22A . . 107.7 ?
O8 C22 H22A . . 107.6 ?
C23A C22 H22B . . 107.6 ?
O8 C22 H22B . . 107.6 ?
H22A C22 H22B . . 107.1 ?
F18A C23A C22 . . 100.0(9) ?
F18A C23A F17 . . 115.1(8) ?
C22 C23A F17 . . 118.4(8) ?
F18A C23A F16 . . 106.8(8) ?
C22 C23A F16 . . 116.0(8) ?
F17 C23A F16 . . 100.8(7) ?
F16 C23B F18B . . 112.5(11) ?
F16 C23B F17 . . 109.0(7) ?
F18B C23B F17 . . 112.4(7) ?
F16 C23B C22 . . 121.4(8) ?
F18B C23B C22 . . 96.9(7) ?
F17 C23B C22 . . 104.1(9) ?
B1 O1 C6 . . 108.6(2) ?
B1 O2 C7 . . 109.0(2) ?
C12 O3 P1 . . 127.1(2) ?
C14 O4 P1 . . 123.5(2) ?
C16 O5 P1 . . 123.35(19) ?
C18 O6 P2 . . 120.8(2) ?
C20 O7 P2 . . 123.2(3) ?
C22 O8 P2 . . 121.0(3) ?

