# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1532859'

_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 B Fe P'
_chemical_formula_sum            'C36 H48 B Fe P'
_chemical_formula_weight         578.37
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   11.7810(4)
_cell_length_b                   11.3573(3)
_cell_length_c                   25.6334(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.6760(10)
_cell_angle_gamma                90
_cell_volume                     3249.16(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5874
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12308
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.847
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5696
_reflns_number_total             7344
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.9212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30)
2.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C26(H26A,
 H26B,H26C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C7(H7), C5(H5), C4(H4), C2(H2), C22(H22), C21(H21),
 C20(H20), C19(H19), C18(H18), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C6 C 0.3292(3) 0.5280(2) 0.68711(10) 0.0214(6) Uani 1 1 d . . . . .
C10 C 0.4295(2) 0.6053(2) 0.69276(10) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.428127 0.688227 0.697486 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5312(2) 0.5401(2) 0.69027(11) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.4945(3) 0.4200(3) 0.68283(11) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.543524 0.355762 0.679633 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3735(3) 0.4119(2) 0.68098(11) 0.0234(6) Uani 1 1 d . . . . .
H7 H 0.328409 0.341108 0.676414 0.028 Uiso 1 1 calc R . . . .
C1 C 0.3112(2) 0.6348(2) 0.55546(10) 0.0189(5) Uani 1 1 d . . . . .
C5 C 0.4289(3) 0.5993(2) 0.55664(11) 0.0215(6) Uani 1 1 d . . . . .
H5 H 0.495533 0.649878 0.561050 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4279(3) 0.4746(2) 0.55002(11) 0.0219(6) Uani 1 1 d . . . . .
H4 H 0.494684 0.428101 0.549657 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3107(3) 0.4306(2) 0.54400(11) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.2396(3) 0.5299(2) 0.54762(10) 0.0199(5) Uani 1 1 d . . . . .
H2 H 0.157437 0.527180 0.545210 0.024 Uiso 1 1 calc R . . . .
C27 C 0.1738(3) 0.6960(3) 0.69200(11) 0.0237(6) Uani 1 1 d . . . . .
H27 H 0.229458 0.745247 0.678771 0.028 Uiso 1 1 calc R . . . .
C29 C 0.0490(3) 0.7484(3) 0.66698(14) 0.0359(8) Uani 1 1 d . . . . .
H29A H 0.023540 0.740058 0.626833 0.054 Uiso 1 1 calc R . . . .
H29B H -0.007536 0.706803 0.681399 0.054 Uiso 1 1 calc R . . . .
H29C H 0.050615 0.832037 0.676620 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2140(3) 0.7091(3) 0.75525(12) 0.0318(7) Uani 1 1 d . . . . .
H28A H 0.294264 0.675412 0.771278 0.048 Uiso 1 1 calc R . . . .
H28B H 0.215730 0.792720 0.764922 0.048 Uiso 1 1 calc R . . . .
H28C H 0.157579 0.667486 0.769700 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1005(3) 0.4615(3) 0.66761(14) 0.0345(7) Uani 1 1 d . . . . .
H30 H 0.140579 0.388131 0.660783 0.041 Uiso 1 1 calc R . . . .
C32 C -0.0081(3) 0.4809(3) 0.61686(14) 0.0395(8) Uani 1 1 d . . . . .
H32A H 0.018414 0.495907 0.584928 0.059 Uiso 1 1 calc R . . . .
H32B H -0.059030 0.410637 0.610046 0.059 Uiso 1 1 calc R . . . .
H32C H -0.053780 0.548789 0.622890 0.059 Uiso 1 1 calc R . . . .
C31 C 0.0620(3) 0.4377(3) 0.71853(15) 0.0442(9) Uani 1 1 d . . . . .
H31A H 0.133261 0.425432 0.750697 0.066 Uiso 1 1 calc R . . . .
H31B H 0.016746 0.505323 0.725111 0.066 Uiso 1 1 calc R . . . .
H31C H 0.011497 0.367170 0.712267 0.066 Uiso 1 1 calc R . . . .
C33 C 0.6569(3) 0.5856(3) 0.69943(12) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.7311(3) 0.5602(3) 0.75992(13) 0.0366(8) Uani 1 1 d . . . . .
H34A H 0.813156 0.588762 0.767062 0.055 Uiso 1 1 calc R . . . .
H34B H 0.694710 0.600449 0.784434 0.055 Uiso 1 1 calc R . . . .
H34C H 0.732521 0.475153 0.766657 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6583(3) 0.7182(3) 0.68976(13) 0.0338(7) Uani 1 1 d . . . . .
H35A H 0.740900 0.744241 0.696062 0.051 Uiso 1 1 calc R . . . .
H35B H 0.609759 0.736130 0.651769 0.051 Uiso 1 1 calc R . . . .
H35C H 0.625124 0.759196 0.715256 0.051 Uiso 1 1 calc R . . . .
C36 C 0.7156(3) 0.5228(3) 0.66143(13) 0.0344(7) Uani 1 1 d . . . . .
H36A H 0.796651 0.553788 0.668143 0.052 Uiso 1 1 calc R . . . .
H36B H 0.719740 0.438093 0.669019 0.052 Uiso 1 1 calc R . . . .
H36C H 0.667721 0.536653 0.622922 0.052 Uiso 1 1 calc R . . . .
C23 C 0.2692(3) 0.3045(2) 0.52993(12) 0.0267(6) Uani 1 1 d . . . . .
C26 C 0.1495(3) 0.2823(3) 0.53969(16) 0.0418(9) Uani 1 1 d . . . . .
H26A H 0.124767 0.200504 0.530317 0.063 Uiso 1 1 calc R . . . .
H26B H 0.158410 0.296635 0.578500 0.063 Uiso 1 1 calc R . . . .
H26C H 0.088538 0.335485 0.516488 0.063 Uiso 1 1 calc R . . . .
C25 C 0.3625(3) 0.2164(3) 0.56346(14) 0.0406(9) Uani 1 1 d . . . . .
H25A H 0.333266 0.136057 0.553500 0.061 Uiso 1 1 calc R . . . .
H25B H 0.437820 0.227659 0.555536 0.061 Uiso 1 1 calc R . . . .
H25C H 0.376140 0.229109 0.602816 0.061 Uiso 1 1 calc R . . . .
C24 C 0.2526(3) 0.2869(3) 0.46845(12) 0.0330(7) Uani 1 1 d . . . . .
H24A H 0.225767 0.206163 0.457718 0.050 Uiso 1 1 calc R . . . .
H24B H 0.192538 0.342509 0.446585 0.050 Uiso 1 1 calc R . . . .
H24C H 0.329025 0.300698 0.461866 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1957(2) 0.8281(2) 0.48974(11) 0.0207(6) Uani 1 1 d . . . . .
C22 C 0.1270(3) 0.9310(3) 0.47868(12) 0.0292(7) Uani 1 1 d . . . . .
H22 H 0.112983 0.972635 0.508196 0.035 Uiso 1 1 calc R . . . .
C21 C 0.0789(3) 0.9734(3) 0.42544(14) 0.0386(8) Uani 1 1 d . . . . .
H21 H 0.032433 1.043510 0.418628 0.046 Uiso 1 1 calc R . . . .
C20 C 0.0988(3) 0.9133(3) 0.38227(13) 0.0384(8) Uani 1 1 d . . . . .
H20 H 0.066536 0.942256 0.345719 0.046 Uiso 1 1 calc R . . . .
C19 C 0.1657(3) 0.8112(3) 0.39243(12) 0.0378(8) Uani 1 1 d . . . . .
H19 H 0.178156 0.769182 0.362685 0.045 Uiso 1 1 calc R . . . .
C18 C 0.2150(3) 0.7696(3) 0.44587(11) 0.0289(7) Uani 1 1 d . . . . .
H18 H 0.262531 0.700187 0.452437 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3870(3) 0.8702(2) 0.58707(10) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.4117(3) 0.9220(2) 0.63874(11) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.358039 0.910539 0.659161 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5133(3) 0.9899(3) 0.66077(11) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.529696 1.023945 0.696275 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5911(3) 1.0081(3) 0.63081(12) 0.0285(6) Uani 1 1 d . . . . .
H14 H 0.661170 1.054339 0.645919 0.034 Uiso 1 1 calc R . . . .
C13 C 0.5667(3) 0.9590(2) 0.57880(12) 0.0256(6) Uani 1 1 d . . . . .
H13 H 0.619641 0.972143 0.558145 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4652(3) 0.8908(2) 0.55713(11) 0.0220(6) Uani 1 1 d . . . . .
H12 H 0.448598 0.857659 0.521445 0.026 Uiso 1 1 calc R . . . .
P P 0.25088(7) 0.77955(6) 0.56184(3) 0.01882(15) Uani 1 1 d . . . . .
Fe Fe 0.38418(4) 0.51894(3) 0.61879(2) 0.01857(10) Uani 1 1 d . . . . .
B B 0.1984(3) 0.5627(3) 0.68021(12) 0.0227(7) 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
C6 C10 1.442(4) . ?
C6 C7 1.445(4) . ?
C6 Fe 2.055(3) . ?
C6 B 1.545(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.427(4) . ?
C10 Fe 2.048(3) . ?
C9 C8 1.424(4) . ?
C9 C33 1.514(4) . ?
C9 Fe 2.093(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.414(4) . ?
C8 Fe 2.069(3) . ?
C7 H7 0.9500 . ?
C7 Fe 2.040(3) . ?
C1 C5 1.434(4) . ?
C1 C2 1.436(4) . ?
C1 P 1.819(3) . ?
C1 Fe 2.052(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.426(4) . ?
C5 Fe 2.046(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.430(4) . ?
C4 Fe 2.052(3) . ?
C3 C2 1.426(4) . ?
C3 C23 1.519(4) . ?
C3 Fe 2.090(3) . ?
C2 H2 0.9500 . ?
C2 Fe 2.063(3) . ?
C27 H27 1.0000 . ?
C27 C29 1.524(4) . ?
C27 C28 1.544(4) . ?
C27 B 1.589(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C32 1.521(4) . ?
C30 C31 1.537(5) . ?
C30 B 1.587(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.544(4) . ?
C33 C35 1.527(4) . ?
C33 C36 1.538(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C23 C26 1.530(4) . ?
C23 C25 1.531(4) . ?
C23 C24 1.538(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 C22 1.399(4) . ?
C17 C18 1.386(4) . ?
C17 P 1.836(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C11 C16 1.392(4) . ?
C11 C12 1.396(4) . ?
C11 P 1.840(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(4) . ?
C12 H12 0.9500 . ?

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
C10 C6 C7 104.7(2) . . ?
C10 C6 Fe 69.16(15) . . ?
C10 C6 B 127.7(3) . . ?
C7 C6 Fe 68.79(15) . . ?
C7 C6 B 127.0(3) . . ?
B C6 Fe 119.35(18) . . ?
C6 C10 H10 124.7 . . ?
C6 C10 Fe 69.69(15) . . ?
C9 C10 C6 110.6(2) . . ?
C9 C10 H10 124.7 . . ?
C9 C10 Fe 71.55(16) . . ?
Fe C10 H10 125.6 . . ?
C10 C9 C33 127.5(3) . . ?
C10 C9 Fe 68.15(15) . . ?
C8 C9 C10 106.3(2) . . ?
C8 C9 C33 125.9(3) . . ?
C8 C9 Fe 69.07(16) . . ?
C33 C9 Fe 131.97(19) . . ?
C9 C8 H8 125.5 . . ?
C9 C8 Fe 70.90(15) . . ?
C7 C8 C9 109.0(2) . . ?
C7 C8 H8 125.5 . . ?
C7 C8 Fe 68.79(15) . . ?
Fe C8 H8 126.4 . . ?
C6 C7 H7 125.3 . . ?
C6 C7 Fe 69.88(15) . . ?
C8 C7 C6 109.4(3) . . ?
C8 C7 H7 125.3 . . ?
C8 C7 Fe 70.96(16) . . ?
Fe C7 H7 125.4 . . ?
C5 C1 C2 106.9(2) . . ?
C5 C1 P 130.9(2) . . ?
C5 C1 Fe 69.28(15) . . ?
C2 C1 P 122.2(2) . . ?
C2 C1 Fe 69.99(14) . . ?
P C1 Fe 125.80(14) . . ?
C1 C5 H5 126.1 . . ?
C1 C5 Fe 69.75(15) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 Fe 69.85(15) . . ?
Fe C5 H5 125.9 . . ?
C5 C4 H4 125.4 . . ?
C5 C4 C3 109.3(2) . . ?
C5 C4 Fe 69.43(15) . . ?
C3 C4 H4 125.4 . . ?
C3 C4 Fe 71.25(15) . . ?
Fe C4 H4 125.5 . . ?
C4 C3 C23 125.5(3) . . ?
C4 C3 Fe 68.36(15) . . ?
C2 C3 C4 106.5(2) . . ?
C2 C3 C23 127.6(3) . . ?
C2 C3 Fe 68.91(15) . . ?
C23 C3 Fe 132.66(19) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 Fe 69.17(15) . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 Fe 70.94(16) . . ?
Fe C2 H2 126.2 . . ?
C29 C27 H27 106.8 . . ?
C29 C27 C28 109.6(2) . . ?
C29 C27 B 120.1(3) . . ?
C28 C27 H27 106.8 . . ?
C28 C27 B 106.1(2) . . ?
B C27 H27 106.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C30 H30 106.6 . . ?
C32 C30 C31 110.8(3) . . ?
C32 C30 B 115.2(3) . . ?
C31 C30 H30 106.6 . . ?
C31 C30 B 110.3(3) . . ?
B C30 H30 106.6 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C33 C34 107.7(2) . . ?
C9 C33 C35 111.9(2) . . ?
C9 C33 C36 111.1(3) . . ?
C35 C33 C34 108.4(3) . . ?
C35 C33 C36 108.9(3) . . ?
C36 C33 C34 108.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C23 C26 111.1(2) . . ?
C3 C23 C25 111.4(3) . . ?
C3 C23 C24 107.0(2) . . ?
C26 C23 C25 109.5(3) . . ?
C26 C23 C24 108.9(3) . . ?
C25 C23 C24 108.8(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C17 P 116.8(2) . . ?
C18 C17 C22 118.1(3) . . ?
C18 C17 P 125.1(2) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C16 C11 C12 118.6(3) . . ?
C16 C11 P 117.7(2) . . ?
C12 C11 P 123.7(2) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C1 P C17 101.73(12) . . ?
C1 P C11 102.47(13) . . ?
C17 P C11 100.01(12) . . ?
C6 Fe C9 69.30(11) . . ?
C6 Fe C8 68.94(11) . . ?
C6 Fe C3 130.89(12) . . ?
C6 Fe C2 110.74(11) . . ?
C10 Fe C6 41.15(11) . . ?
C10 Fe C9 40.30(11) . . ?
C10 Fe C8 67.31(11) . . ?
C10 Fe C1 110.14(11) . . ?
C10 Fe C4 148.24(12) . . ?
C10 Fe C3 171.03(11) . . ?
C10 Fe C2 133.35(11) . . ?
C8 Fe C9 40.02(11) . . ?
C8 Fe C3 115.96(11) . . ?
C7 Fe C6 41.33(11) . . ?
C7 Fe C10 67.99(11) . . ?
C7 Fe C9 67.98(11) . . ?
C7 Fe C8 40.25(11) . . ?
C7 Fe C1 152.26(12) . . ?
C7 Fe C5 165.87(12) . . ?
C7 Fe C4 128.34(11) . . ?
C7 Fe C3 108.64(11) . . ?
C7 Fe C2 119.14(11) . . ?
C1 Fe C6 118.39(11) . . ?
C1 Fe C9 129.68(11) . . ?
C1 Fe C8 166.75(12) . . ?
C1 Fe C3 68.68(10) . . ?
C1 Fe C2 40.85(10) . . ?
C5 Fe C6 150.59(11) . . ?
C5 Fe C10 116.83(11) . . ?
C5 Fe C9 106.47(11) . . ?
C5 Fe C8 127.38(12) . . ?
C5 Fe C1 40.97(11) . . ?
C5 Fe C4 40.73(11) . . ?
C5 Fe C3 68.54(11) . . ?
C5 Fe C2 68.28(11) . . ?
C4 Fe C6 168.24(12) . . ?
C4 Fe C9 114.54(11) . . ?
C4 Fe C8 106.36(11) . . ?
C4 Fe C1 68.55(11) . . ?
C4 Fe C3 40.39(11) . . ?
C4 Fe C2 67.57(11) . . ?
C3 Fe C9 147.31(11) . . ?
C2 Fe C9 169.93(11) . . ?
C2 Fe C8 149.96(11) . . ?
C2 Fe C3 40.14(10) . . ?
C6 B C27 117.2(3) . . ?
C6 B C30 118.1(3) . . ?
C30 B C27 124.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C10 C9 C8 0.1(3) . . . . ?
C6 C10 C9 C33 -174.2(2) . . . . ?
C6 C10 C9 Fe 58.92(18) . . . . ?
C10 C6 C7 C8 -0.1(3) . . . . ?
C10 C6 C7 Fe -60.25(17) . . . . ?
C10 C6 B C27 -13.0(4) . . . . ?
C10 C6 B C30 172.8(3) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C10 C9 C8 Fe 58.20(18) . . . . ?
C10 C9 C33 C34 96.2(3) . . . . ?
C10 C9 C33 C35 -22.8(4) . . . . ?
C10 C9 C33 C36 -144.7(3) . . . . ?
C9 C8 C7 C6 0.2(3) . . . . ?
C9 C8 C7 Fe 59.67(19) . . . . ?
C8 C9 C33 C34 -77.1(4) . . . . ?
C8 C9 C33 C35 164.0(3) . . . . ?
C8 C9 C33 C36 42.1(4) . . . . ?
C7 C6 C10 C9 0.0(3) . . . . ?
C7 C6 C10 Fe 60.00(17) . . . . ?
C7 C6 B C27 177.2(2) . . . . ?
C7 C6 B C30 3.0(4) . . . . ?
C1 C5 C4 C3 0.7(3) . . . . ?
C1 C5 C4 Fe -59.66(18) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
C5 C1 C2 Fe 59.71(17) . . . . ?
C5 C1 P C17 90.1(3) . . . . ?
C5 C1 P C11 -13.1(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C5 C4 C3 C23 173.0(3) . . . . ?
C5 C4 C3 Fe -59.21(19) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C4 C3 C2 Fe -58.23(18) . . . . ?
C4 C3 C23 C26 167.0(3) . . . . ?
C4 C3 C23 C25 44.7(4) . . . . ?
C4 C3 C23 C24 -74.2(3) . . . . ?
C2 C1 C5 C4 -0.4(3) . . . . ?
C2 C1 C5 Fe -60.17(17) . . . . ?
C2 C1 P C17 -89.8(2) . . . . ?
C2 C1 P C11 167.1(2) . . . . ?
C2 C3 C23 C26 -20.7(4) . . . . ?
C2 C3 C23 C25 -143.0(3) . . . . ?
C2 C3 C23 C24 98.1(3) . . . . ?
C29 C27 B C6 157.5(3) . . . . ?
C29 C27 B C30 -28.7(4) . . . . ?
C28 C27 B C6 -77.7(3) . . . . ?
C28 C27 B C30 96.2(3) . . . . ?
C32 C30 B C6 -126.0(3) . . . . ?
C32 C30 B C27 60.2(4) . . . . ?
C31 C30 B C6 107.5(3) . . . . ?
C31 C30 B C27 -66.2(4) . . . . ?
C33 C9 C8 C7 174.2(2) . . . . ?
C33 C9 C8 Fe -127.4(3) . . . . ?
C23 C3 C2 C1 -173.1(3) . . . . ?
C23 C3 C2 Fe 128.3(3) . . . . ?
C17 C22 C21 C20 0.0(5) . . . . ?
C22 C17 C18 C19 -1.1(5) . . . . ?
C22 C17 P C1 170.9(2) . . . . ?
C22 C17 P C11 -84.0(2) . . . . ?
C22 C21 C20 C19 0.4(5) . . . . ?
C21 C20 C19 C18 -1.2(5) . . . . ?
C20 C19 C18 C17 1.5(5) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C18 C17 P C1 -7.8(3) . . . . ?
C18 C17 P C11 97.3(3) . . . . ?
C11 C16 C15 C14 0.8(4) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
C16 C11 P C1 -117.4(2) . . . . ?
C16 C11 P C17 138.1(2) . . . . ?
C16 C15 C14 C13 0.4(4) . . . . ?
C15 C14 C13 C12 -0.6(4) . . . . ?
C14 C13 C12 C11 -0.3(4) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C12 C11 P C1 63.4(3) . . . . ?
C12 C11 P C17 -41.1(3) . . . . ?
P C1 C5 C4 179.7(2) . . . . ?
P C1 C5 Fe 120.0(2) . . . . ?
P C1 C2 C3 179.93(19) . . . . ?
P C1 C2 Fe -120.42(19) . . . . ?
P C17 C22 C21 -178.5(3) . . . . ?
P C17 C18 C19 177.7(2) . . . . ?
P C11 C16 C15 179.0(2) . . . . ?
P C11 C12 C13 -179.3(2) . . . . ?
Fe C6 C10 C9 -60.03(19) . . . . ?
Fe C6 C7 C8 60.17(19) . . . . ?
Fe C6 B C27 -98.3(3) . . . . ?
Fe C6 B C30 87.5(3) . . . . ?
Fe C10 C9 C8 -58.79(19) . . . . ?
Fe C10 C9 C33 126.9(3) . . . . ?
Fe C9 C8 C7 -58.38(19) . . . . ?
Fe C9 C33 C34 -170.4(2) . . . . ?
Fe C9 C33 C35 70.6(3) . . . . ?
Fe C9 C33 C36 -51.3(4) . . . . ?
Fe C8 C7 C6 -59.51(18) . . . . ?
Fe C1 C5 C4 59.72(18) . . . . ?
Fe C1 C2 C3 -59.65(19) . . . . ?
Fe C1 P C17 -177.21(17) . . . . ?
Fe C1 P C11 79.62(18) . . . . ?
Fe C5 C4 C3 60.33(19) . . . . ?
Fe C4 C3 C2 58.58(18) . . . . ?
Fe C4 C3 C23 -127.8(3) . . . . ?
Fe C3 C2 C1 58.57(18) . . . . ?
Fe C3 C23 C26 74.6(4) . . . . ?
Fe C3 C23 C25 -47.8(4) . . . . ?
Fe C3 C23 C24 -166.6(2) . . . . ?
B C6 C10 C9 -171.7(3) . . . . ?
B C6 C10 Fe -111.6(3) . . . . ?
B C6 C7 C8 171.6(2) . . . . ?
B C6 C7 Fe 111.5(3) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1532855'
#Added by publCIF



_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
#Added by publCIF




_cell_special_details            ?
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 Br Fe P'
_chemical_formula_sum            'C24 H38 Br Fe P'
_chemical_formula_weight         493.27
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9109(3)
_cell_length_b                   10.5286(3)
_cell_length_c                   13.9046(5)
_cell_angle_alpha                101.242(2)
_cell_angle_beta                 99.599(2)
_cell_angle_gamma                104.950(2)
_cell_volume                     1203.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11934
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.8509
_exptl_absorpt_correction_T_min  0.7343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18225
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4701
_reflns_number_total             5525
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.5233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
2.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.2348(6) 0.3836(5) 0.7558(4) 0.0168(10) Uani 1 1 d . . . . .
C2 C 0.2557(6) 0.2531(5) 0.7600(4) 0.0171(10) Uani 1 1 d . . . . .
H2 H 0.246639 0.182444 0.703185 0.021 Uiso 1 1 calc R . . . .
C3 C 0.2923(6) 0.2467(5) 0.8634(4) 0.0157(10) Uani 1 1 d . . . . .
C4 C 0.2898(6) 0.3728(5) 0.9228(4) 0.0170(10) Uani 1 1 d . . . . .
H4 H 0.308876 0.397582 0.994235 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2541(6) 0.4553(5) 0.8579(4) 0.0167(10) Uani 1 1 d . . . . .
H5 H 0.244625 0.543776 0.878924 0.020 Uiso 1 1 calc R . . . .
C6 C -0.1446(6) 0.1351(5) 0.7461(4) 0.0182(10) Uani 1 1 d . . . . .
C7 C -0.0970(6) 0.1155(5) 0.8443(4) 0.0150(10) Uani 1 1 d . . . . .
H7 H -0.079702 0.035308 0.859005 0.018 Uiso 1 1 calc R . . . .
C8 C -0.0804(6) 0.2383(5) 0.9160(4) 0.0179(10) Uani 1 1 d . . . . .
C9 C -0.1159(6) 0.3347(5) 0.8646(4) 0.0206(11) Uani 1 1 d . . . . .
H9 H -0.113380 0.424757 0.894302 0.025 Uiso 1 1 calc R . . . .
C10 C -0.1561(6) 0.2698(6) 0.7595(4) 0.0206(11) Uani 1 1 d . . . . .
H10 H -0.185943 0.310048 0.706726 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1775(7) 0.6062(5) 0.6808(4) 0.0206(11) Uani 1 1 d . . . . .
H11 H 0.250684 0.656847 0.747689 0.025 Uiso 1 1 calc R . . . .
C12 C 0.0051(7) 0.5832(6) 0.6912(5) 0.0266(12) Uani 1 1 d . . . . .
H12A H -0.014843 0.528965 0.740157 0.040 Uiso 1 1 calc R . . . .
H12B H -0.012761 0.670988 0.714412 0.040 Uiso 1 1 calc R . . . .
H12C H -0.067685 0.534896 0.625732 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2100(8) 0.6911(6) 0.6042(5) 0.0274(12) Uani 1 1 d . . . . .
H13A H 0.320664 0.705502 0.597892 0.041 Uiso 1 1 calc R . . . .
H13B H 0.137555 0.643019 0.538584 0.041 Uiso 1 1 calc R . . . .
H13C H 0.192478 0.779112 0.627263 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4342(7) 0.4975(6) 0.6391(4) 0.0259(12) Uani 1 1 d . . . . .
H14 H 0.442493 0.546844 0.584707 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5448(8) 0.5950(7) 0.7349(5) 0.0392(16) Uani 1 1 d . . . . .
H15A H 0.505777 0.673206 0.753294 0.059 Uiso 1 1 calc R . . . .
H15B H 0.547515 0.548555 0.789494 0.059 Uiso 1 1 calc R . . . .
H15C H 0.652536 0.626042 0.723695 0.059 Uiso 1 1 calc R . . . .
C16 C 0.4910(8) 0.3739(7) 0.6078(5) 0.0348(15) Uani 1 1 d . . . . .
H16A H 0.417672 0.312730 0.545944 0.052 Uiso 1 1 calc R . . . .
H16B H 0.598334 0.403500 0.595773 0.052 Uiso 1 1 calc R . . . .
H16C H 0.493313 0.326013 0.661572 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3496(6) 0.1402(6) 0.9037(4) 0.0214(11) Uani 1 1 d . . . . .
C18 C 0.5325(7) 0.1896(6) 0.9239(6) 0.0365(16) Uani 1 1 d . . . . .
H18A H 0.576418 0.123752 0.950435 0.055 Uiso 1 1 calc R . . . .
H18B H 0.564811 0.198631 0.860975 0.055 Uiso 1 1 calc R . . . .
H18C H 0.573066 0.277843 0.973264 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2994(8) 0.1253(7) 1.0017(5) 0.0320(14) Uani 1 1 d . . . . .
H19A H 0.338300 0.055630 1.025845 0.048 Uiso 1 1 calc R . . . .
H19B H 0.344921 0.212156 1.052442 0.048 Uiso 1 1 calc R . . . .
H19C H 0.182746 0.098660 0.989557 0.048 Uiso 1 1 calc R . . . .
C20 C 0.2891(7) 0.0009(6) 0.8272(5) 0.0269(12) Uani 1 1 d . . . . .
H20A H 0.329011 -0.064925 0.856355 0.040 Uiso 1 1 calc R . . . .
H20B H 0.172189 -0.029632 0.810460 0.040 Uiso 1 1 calc R . . . .
H20C H 0.327638 0.008565 0.765871 0.040 Uiso 1 1 calc R . . . .
C21 C -0.2020(7) 0.0264(6) 0.6473(4) 0.0222(11) Uani 1 1 d . . . . .
C22 C -0.1184(8) -0.0835(6) 0.6490(5) 0.0314(14) Uani 1 1 d . . . . .
H22A H -0.157806 -0.152047 0.584432 0.047 Uiso 1 1 calc R . . . .
H22B H -0.003009 -0.042327 0.659919 0.047 Uiso 1 1 calc R . . . .
H22C H -0.140860 -0.126634 0.703560 0.047 Uiso 1 1 calc R . . . .
C23 C -0.3825(7) -0.0366(7) 0.6335(5) 0.0349(15) Uani 1 1 d . . . . .
H23A H -0.424367 -0.107619 0.570341 0.052 Uiso 1 1 calc R . . . .
H23B H -0.402641 -0.076298 0.690020 0.052 Uiso 1 1 calc R . . . .
H23C H -0.435593 0.033855 0.631366 0.052 Uiso 1 1 calc R . . . .
C24 C -0.1720(9) 0.0889(7) 0.5599(5) 0.0350(15) Uani 1 1 d . . . . .
H24A H -0.209650 0.017559 0.496818 0.053 Uiso 1 1 calc R . . . .
H24B H -0.229649 0.156177 0.556459 0.053 Uiso 1 1 calc R . . . .
H24C H -0.057465 0.133198 0.569962 0.053 Uiso 1 1 calc R . . . .
P P 0.21606(16) 0.44030(14) 0.64020(10) 0.0178(3) Uani 1 1 d . . . . .
Fe Fe 0.07208(8) 0.27758(7) 0.82559(6) 0.01469(17) Uani 1 1 d . . . . .
Br Br -0.03301(7) 0.26572(6) 1.05728(4) 0.02426(15) 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
C1 C2 1.443(7) . ?
C1 C5 1.431(7) . ?
C1 P 1.818(5) . ?
C1 Fe 2.084(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.439(7) . ?
C2 Fe 2.049(5) . ?
C3 C4 1.428(7) . ?
C3 C17 1.510(7) . ?
C3 Fe 2.070(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(7) . ?
C4 Fe 2.047(5) . ?
C5 H5 0.9500 . ?
C5 Fe 2.049(5) . ?
C6 C7 1.432(7) . ?
C6 C10 1.426(7) . ?
C6 C21 1.519(7) . ?
C6 Fe 2.085(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.428(7) . ?
C7 Fe 2.056(5) . ?
C8 C9 1.419(7) . ?
C8 Fe 2.020(5) . ?
C8 Br 1.887(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(8) . ?
C9 Fe 2.039(5) . ?
C10 H10 0.9500 . ?
C10 Fe 2.061(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.528(8) . ?
C11 C13 1.536(7) . ?
C11 P 1.865(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.518(9) . ?
C14 C16 1.527(9) . ?
C14 P 1.884(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(8) . ?
C17 C19 1.526(8) . ?
C17 C20 1.538(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.532(8) . ?
C21 C23 1.536(8) . ?
C21 C24 1.521(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P 122.7(4) . . ?
C2 C1 Fe 68.3(3) . . ?
C5 C1 C2 106.1(4) . . ?
C5 C1 P 130.7(4) . . ?
C5 C1 Fe 68.4(3) . . ?
P C1 Fe 134.0(3) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 Fe 70.9(3) . . ?
C3 C2 C1 109.5(4) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 Fe 70.3(3) . . ?
Fe C2 H2 125.1 . . ?
C2 C3 C17 127.5(5) . . ?
C2 C3 Fe 68.8(3) . . ?
C4 C3 C2 106.4(4) . . ?
C4 C3 C17 125.4(5) . . ?
C4 C3 Fe 68.8(3) . . ?
C17 C3 Fe 134.6(4) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 Fe 70.6(3) . . ?
C5 C4 C3 109.0(5) . . ?
C5 C4 H4 125.5 . . ?
C5 C4 Fe 69.7(3) . . ?
Fe C4 H4 125.8 . . ?
C1 C5 H5 125.5 . . ?
C1 C5 Fe 71.1(3) . . ?
C4 C5 C1 109.0(4) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 Fe 69.6(3) . . ?
Fe C5 H5 125.4 . . ?
C7 C6 C21 126.5(5) . . ?
C7 C6 Fe 68.7(3) . . ?
C10 C6 C7 107.2(5) . . ?
C10 C6 C21 125.4(5) . . ?
C10 C6 Fe 69.0(3) . . ?
C21 C6 Fe 135.8(4) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 Fe 70.9(3) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 H7 126.2 . . ?
C8 C7 Fe 68.2(3) . . ?
Fe C7 H7 126.3 . . ?
C7 C8 Fe 70.8(3) . . ?
C7 C8 Br 125.7(4) . . ?
C9 C8 C7 109.4(5) . . ?
C9 C8 Fe 70.3(3) . . ?
C9 C8 Br 124.7(4) . . ?
Br C8 Fe 128.4(3) . . ?
C8 C9 H9 126.7 . . ?
C8 C9 C10 106.5(5) . . ?
C8 C9 Fe 68.8(3) . . ?
C10 C9 H9 126.7 . . ?
C10 C9 Fe 70.4(3) . . ?
Fe C9 H9 125.6 . . ?
C6 C10 C9 109.4(5) . . ?
C6 C10 H10 125.3 . . ?
C6 C10 Fe 70.8(3) . . ?
C9 C10 H10 125.3 . . ?
C9 C10 Fe 68.8(3) . . ?
Fe C10 H10 126.7 . . ?
C12 C11 H11 108.8 . . ?
C12 C11 C13 109.9(5) . . ?
C12 C11 P 110.3(4) . . ?
C13 C11 H11 108.8 . . ?
C13 C11 P 110.1(4) . . ?
P C11 H11 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 106.4 . . ?
C15 C14 C16 111.1(6) . . ?
C15 C14 P 116.2(4) . . ?
C16 C14 H14 106.4 . . ?
C16 C14 P 109.7(4) . . ?
P C14 H14 106.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C17 C18 106.0(4) . . ?
C3 C17 C19 111.5(5) . . ?
C3 C17 C20 112.2(5) . . ?
C18 C17 C20 108.5(5) . . ?
C19 C17 C18 109.5(5) . . ?
C19 C17 C20 109.2(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 C22 111.4(5) . . ?
C6 C21 C23 106.9(5) . . ?
C6 C21 C24 110.5(5) . . ?
C22 C21 C23 109.8(5) . . ?
C24 C21 C22 109.1(5) . . ?
C24 C21 C23 109.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 P C11 102.4(2) . . ?
C1 P C14 98.4(3) . . ?
C11 P C14 101.4(3) . . ?
C1 Fe C6 123.1(2) . . ?
C2 Fe C1 40.9(2) . . ?
C2 Fe C3 40.9(2) . . ?
C2 Fe C6 111.6(2) . . ?
C2 Fe C7 122.0(2) . . ?
C2 Fe C10 129.5(2) . . ?
C3 Fe C1 69.0(2) . . ?
C3 Fe C6 128.2(2) . . ?
C4 Fe C1 68.4(2) . . ?
C4 Fe C2 68.2(2) . . ?
C4 Fe C3 40.6(2) . . ?
C4 Fe C5 40.6(2) . . ?
C4 Fe C6 163.4(2) . . ?
C4 Fe C7 124.5(2) . . ?
C4 Fe C10 152.6(2) . . ?
C5 Fe C1 40.5(2) . . ?
C5 Fe C2 68.2(2) . . ?
C5 Fe C3 68.6(2) . . ?
C5 Fe C6 155.8(2) . . ?
C5 Fe C7 161.0(2) . . ?
C5 Fe C10 119.9(2) . . ?
C7 Fe C1 157.3(2) . . ?
C7 Fe C3 107.65(19) . . ?
C7 Fe C6 40.4(2) . . ?
C7 Fe C10 67.9(2) . . ?
C8 Fe C1 161.0(2) . . ?
C8 Fe C2 154.6(2) . . ?
C8 Fe C3 117.8(2) . . ?
C8 Fe C4 104.4(2) . . ?
C8 Fe C5 122.8(2) . . ?
C8 Fe C6 68.3(2) . . ?
C8 Fe C7 41.0(2) . . ?
C8 Fe C9 40.9(2) . . ?
C8 Fe C10 68.0(2) . . ?
C9 Fe C1 124.9(2) . . ?
C9 Fe C2 164.4(2) . . ?
C9 Fe C3 151.3(2) . . ?
C9 Fe C4 116.2(2) . . ?
C9 Fe C5 104.7(2) . . ?
C9 Fe C6 68.8(2) . . ?
C9 Fe C7 69.1(2) . . ?
C9 Fe C10 40.8(2) . . ?
C10 Fe C1 109.8(2) . . ?
C10 Fe C3 166.4(2) . . ?
C10 Fe C6 40.2(2) . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4a2
_database_code_depnum_ccdc_archive 'CCDC 1532858'

_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 B Fe P'
_chemical_formula_sum            'C48 H56 B Fe P'
_chemical_formula_weight         730.55
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   11.3168(2)
_cell_length_b                   11.4790(3)
_cell_length_c                   31.3215(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.2330(10)
_cell_angle_gamma                90
_cell_volume                     4044.78(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53378
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            53799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         2.521
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7160
_reflns_number_total             9189
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+7.0068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C2(H2), C4(H4), C5(H5), C38(H38), C40(H40),
 C31(H31), C29(H29), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C22(H22),
  C21(H21), C20(H20), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C35(H35A,H35B,
 H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C6 C 0.9866(2) 0.7352(2) 0.15294(8) 0.0193(5) Uani 1 1 d . . . . .
C7 C 1.0489(2) 0.8408(2) 0.14393(8) 0.0223(5) Uani 1 1 d . . . . .
H7 H 1.132856 0.848125 0.145172 0.027 Uiso 1 1 calc R . . . .
C8 C 0.9660(3) 0.9323(2) 0.13289(8) 0.0241(6) Uani 1 1 d . . . . .
C9 C 0.8505(2) 0.8824(2) 0.13239(9) 0.0251(6) Uani 1 1 d . . . . .
H9 H 0.777500 0.922471 0.125389 0.030 Uiso 1 1 calc R . . . .
C10 C 0.8622(2) 0.7635(2) 0.14400(8) 0.0223(5) Uani 1 1 d . . . . .
H10 H 0.798254 0.710673 0.145645 0.027 Uiso 1 1 calc R . . . .
C1 C 0.8354(2) 0.7415(2) 0.03609(8) 0.0228(6) Uani 1 1 d . . . . .
C2 C 0.9438(2) 0.6741(2) 0.04110(8) 0.0235(6) Uani 1 1 d . . . . .
H2 H 0.948272 0.592216 0.045238 0.028 Uiso 1 1 calc R . . . .
C3 C 1.0424(2) 0.7492(2) 0.03889(8) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.9949(2) 0.8638(3) 0.03282(9) 0.0266(6) Uani 1 1 d . . . . .
H4 H 1.040354 0.932460 0.030136 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8694(2) 0.8596(2) 0.03141(9) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.817100 0.924497 0.027935 0.031 Uiso 1 1 calc R . . . .
C36 C 0.9534(2) 0.5338(2) 0.19540(8) 0.0213(5) Uani 1 1 d . . . . .
C37 C 0.8723(2) 0.4686(2) 0.16694(9) 0.0245(6) Uani 1 1 d . . . . .
C38 C 0.7898(2) 0.3954(2) 0.18300(10) 0.0301(6) Uani 1 1 d . . . . .
H38 H 0.737820 0.351112 0.163390 0.036 Uiso 1 1 calc R . . . .
C39 C 0.7807(2) 0.3847(3) 0.22638(10) 0.0316(7) Uani 1 1 d . . . . .
C40 C 0.8624(2) 0.4451(3) 0.25451(9) 0.0296(6) Uani 1 1 d . . . . .
H40 H 0.859078 0.437501 0.284558 0.035 Uiso 1 1 calc R . . . .
C41 C 0.9492(2) 0.5167(2) 0.23983(9) 0.0243(6) Uani 1 1 d . . . . .
C42 C 0.8751(3) 0.4729(3) 0.11899(9) 0.0315(7) Uani 1 1 d . . . . .
H42A H 0.801325 0.507950 0.105533 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.882704 0.393621 0.107973 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.943028 0.519768 0.112281 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.6849(3) 0.3096(3) 0.24233(12) 0.0477(9) Uani 1 1 d . . . . .
H43A H 0.697088 0.228248 0.234405 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.606781 0.335879 0.229272 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.688586 0.316042 0.273645 0.072 Uiso 1 1 calc GR . . . .
C44 C 1.0360(3) 0.5757(3) 0.27332(9) 0.0314(7) Uani 1 1 d . . . . .
H44A H 1.013800 0.558384 0.302038 0.047 Uiso 1 1 calc GR . . . .
H44B H 1.033685 0.660135 0.268628 0.047 Uiso 1 1 calc GR . . . .
H44C H 1.116444 0.546770 0.270946 0.047 Uiso 1 1 calc GR . . . .
C27 C 1.1795(2) 0.6241(2) 0.19166(8) 0.0203(5) Uani 1 1 d . . . . .
C32 C 1.2451(2) 0.5281(2) 0.17874(8) 0.0219(5) Uani 1 1 d . . . . .
C31 C 1.3690(2) 0.5291(2) 0.18489(9) 0.0264(6) Uani 1 1 d . . . . .
H31 H 1.411536 0.464817 0.175062 0.032 Uiso 1 1 calc R . . . .
C30 C 1.4321(2) 0.6213(3) 0.20497(9) 0.0272(6) Uani 1 1 d . . . . .
C29 C 1.3680(2) 0.7126(3) 0.21985(9) 0.0261(6) Uani 1 1 d . . . . .
H29 H 1.409631 0.774873 0.234738 0.031 Uiso 1 1 calc R . . . .
C28 C 1.2441(2) 0.7160(2) 0.21365(8) 0.0214(5) Uani 1 1 d . . . . .
C35 C 1.1841(3) 0.4222(2) 0.15792(10) 0.0305(6) Uani 1 1 d . . . . .
H35A H 1.243919 0.363899 0.152466 0.046 Uiso 1 1 calc GR . . . .
H35B H 1.139020 0.444806 0.130693 0.046 Uiso 1 1 calc GR . . . .
H35C H 1.129873 0.389263 0.177083 0.046 Uiso 1 1 calc GR . . . .
C34 C 1.5663(3) 0.6203(3) 0.21129(11) 0.0381(7) Uani 1 1 d . . . . .
H34A H 1.593448 0.589466 0.239851 0.057 Uiso 1 1 calc GR . . . .
H34B H 1.596226 0.699886 0.208784 0.057 Uiso 1 1 calc GR . . . .
H34C H 1.596395 0.570975 0.189335 0.057 Uiso 1 1 calc GR . . . .
C33 C 1.1847(2) 0.8158(2) 0.23463(9) 0.0278(6) Uani 1 1 d . . . . .
H33A H 1.217724 0.889802 0.225841 0.042 Uiso 1 1 calc GR . . . .
H33B H 1.198882 0.808024 0.265925 0.042 Uiso 1 1 calc GR . . . .
H33C H 1.098984 0.814022 0.225697 0.042 Uiso 1 1 calc GR . . . .
C45 C 0.9934(3) 1.0613(3) 0.12911(10) 0.0343(7) Uani 1 1 d . . . . .
C48 C 0.9114(4) 1.1192(3) 0.09346(11) 0.0500(10) Uani 1 1 d . . . . .
H48A H 0.931521 1.202074 0.091931 0.075 Uiso 1 1 calc R . . . .
H48B H 0.921405 1.081786 0.065962 0.075 Uiso 1 1 calc R . . . .
H48C H 0.828723 1.111120 0.099566 0.075 Uiso 1 1 calc R . . . .
C46 C 0.9730(3) 1.1163(3) 0.17245(11) 0.0432(8) Uani 1 1 d . . . . .
H46A H 0.989563 1.200023 0.171672 0.065 Uiso 1 1 calc R . . . .
H46B H 0.890230 1.104135 0.177908 0.065 Uiso 1 1 calc R . . . .
H46C H 1.026143 1.079829 0.195412 0.065 Uiso 1 1 calc R . . . .
C47 C 1.1228(3) 1.0813(3) 0.12122(12) 0.0479(9) Uani 1 1 d . . . . .
H47A H 1.137628 1.165038 0.118943 0.072 Uiso 1 1 calc R . . . .
H47B H 1.175536 1.048892 0.145195 0.072 Uiso 1 1 calc R . . . .
H47C H 1.138281 1.042689 0.094475 0.072 Uiso 1 1 calc R . . . .
C11 C 0.6064(2) 0.7900(3) 0.06198(9) 0.0272(6) Uani 1 1 d . . . . .
C16 C 0.5869(3) 0.9006(3) 0.04497(9) 0.0301(6) Uani 1 1 d . . . . .
H16 H 0.612320 0.918670 0.017811 0.036 Uiso 1 1 calc R . . . .
C15 C 0.5309(3) 0.9849(3) 0.06698(9) 0.0346(7) Uani 1 1 d . . . . .
H15 H 0.520432 1.061252 0.055460 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4900(3) 0.9577(3) 0.10601(10) 0.0374(7) Uani 1 1 d . . . . .
H14 H 0.452206 1.015867 0.121285 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5039(3) 0.8471(3) 0.12269(10) 0.0382(8) Uani 1 1 d . . . . .
H13 H 0.473909 0.828259 0.149003 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5625(3) 0.7625(3) 0.10071(10) 0.0338(7) Uani 1 1 d . . . . .
H12 H 0.572539 0.686111 0.112169 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6248(2) 0.6906(3) -0.01936(9) 0.0293(6) Uani 1 1 d . . . . .
C22 C 0.6801(3) 0.7408(3) -0.05192(9) 0.0314(7) Uani 1 1 d . . . . .
H22 H 0.758345 0.770819 -0.045990 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6220(3) 0.7479(3) -0.09353(10) 0.0366(7) Uani 1 1 d . . . . .
H21 H 0.660239 0.784508 -0.115517 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5099(3) 0.7023(4) -0.10283(11) 0.0477(9) Uani 1 1 d . . . . .
H20 H 0.470946 0.706352 -0.131232 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4545(3) 0.6509(4) -0.07082(11) 0.0553(11) Uani 1 1 d . . . . .
H19 H 0.377004 0.619253 -0.077054 0.066 Uiso 1 1 calc R . . . .
C18 C 0.5113(3) 0.6449(4) -0.02955(11) 0.0459(9) Uani 1 1 d . . . . .
H18 H 0.472104 0.608904 -0.007683 0.055 Uiso 1 1 calc R . . . .
C23 C 1.1709(2) 0.7126(3) 0.03708(9) 0.0264(6) Uani 1 1 d . . . . .
C26 C 1.1759(3) 0.6463(3) -0.00502(11) 0.0441(9) Uani 1 1 d . . . . .
H26A H 1.148152 0.696989 -0.029234 0.066 Uiso 1 1 calc R . . . .
H26B H 1.257892 0.622103 -0.007502 0.066 Uiso 1 1 calc R . . . .
H26C H 1.124765 0.577314 -0.005326 0.066 Uiso 1 1 calc R . . . .
C25 C 1.2517(3) 0.8188(3) 0.03732(13) 0.0487(9) Uani 1 1 d . . . . .
H25A H 1.223919 0.869940 0.013249 0.073 Uiso 1 1 calc R . . . .
H25B H 1.249918 0.861226 0.064401 0.073 Uiso 1 1 calc R . . . .
H25C H 1.333194 0.793587 0.034480 0.073 Uiso 1 1 calc R . . . .
C24 C 1.2138(3) 0.6337(4) 0.07424(12) 0.0559(11) Uani 1 1 d . . . . .
H24A H 1.296639 0.611669 0.072181 0.084 Uiso 1 1 calc R . . . .
H24B H 1.208230 0.674837 0.101366 0.084 Uiso 1 1 calc R . . . .
H24C H 1.164294 0.563493 0.073254 0.084 Uiso 1 1 calc R . . . .
Fe Fe 0.94327(3) 0.79655(3) 0.08913(2) 0.01999(10) Uani 1 1 d . . . . .
B B 1.0402(3) 0.6284(3) 0.17865(9) 0.0202(6) Uani 1 1 d . . . . .
P P 0.68943(6) 0.67491(7) 0.03688(2) 0.02727(17) 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
C6 C7 1.446(4) . ?
C6 C10 1.442(4) . ?
C6 Fe 2.126(2) . ?
C6 B 1.553(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(4) . ?
C7 Fe 2.046(3) . ?
C8 C9 1.426(4) . ?
C8 C45 1.520(4) . ?
C8 Fe 2.073(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(4) . ?
C9 Fe 2.054(3) . ?
C10 H10 0.9500 . ?
C10 Fe 2.069(3) . ?
C1 C2 1.444(4) . ?
C1 C5 1.421(4) . ?
C1 Fe 2.051(3) . ?
C1 P 1.823(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(4) . ?
C2 Fe 2.059(3) . ?
C3 C4 1.427(4) . ?
C3 C23 1.520(4) . ?
C3 Fe 2.101(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(4) . ?
C4 Fe 2.067(3) . ?
C5 H5 0.9500 . ?
C5 Fe 2.040(3) . ?
C36 C37 1.421(4) . ?
C36 C41 1.411(4) . ?
C36 B 1.591(4) . ?
C37 C38 1.391(4) . ?
C37 C42 1.506(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(4) . ?
C39 C40 1.392(4) . ?
C39 C43 1.512(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(4) . ?
C41 C44 1.516(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C27 C32 1.413(4) . ?
C27 C28 1.418(4) . ?
C27 B 1.585(4) . ?
C32 C31 1.395(4) . ?
C32 C35 1.510(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.389(4) . ?
C30 C29 1.384(4) . ?
C30 C34 1.510(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.395(4) . ?
C28 C33 1.514(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C45 C48 1.525(4) . ?
C45 C46 1.537(4) . ?
C45 C47 1.529(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C11 C16 1.385(4) . ?
C11 C12 1.396(4) . ?
C11 P 1.846(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(5) . ?
C12 H12 0.9500 . ?
C17 C22 1.379(4) . ?
C17 C18 1.392(4) . ?
C17 P 1.841(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.375(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C23 C26 1.529(4) . ?
C23 C25 1.524(4) . ?
C23 C24 1.512(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C6 Fe 66.80(14) . . ?
C7 C6 B 126.3(2) . . ?
C10 C6 C7 105.0(2) . . ?
C10 C6 Fe 67.79(14) . . ?
C10 C6 B 126.6(2) . . ?
B C6 Fe 141.84(18) . . ?
C6 C7 H7 125.0 . . ?
C6 C7 Fe 72.71(14) . . ?
C8 C7 C6 110.1(2) . . ?
C8 C7 H7 125.0 . . ?
C8 C7 Fe 70.74(15) . . ?
Fe C7 H7 123.2 . . ?
C7 C8 C45 127.0(3) . . ?
C7 C8 Fe 68.75(15) . . ?
C9 C8 C7 106.6(2) . . ?
C9 C8 C45 125.8(3) . . ?
C9 C8 Fe 69.07(15) . . ?
C45 C8 Fe 133.8(2) . . ?
C8 C9 H9 125.5 . . ?
C8 C9 Fe 70.51(15) . . ?
C10 C9 C8 108.9(2) . . ?
C10 C9 H9 125.5 . . ?
C10 C9 Fe 70.51(15) . . ?
Fe C9 H9 125.0 . . ?
C6 C10 H10 125.4 . . ?
C6 C10 Fe 72.02(15) . . ?
C9 C10 C6 109.3(2) . . ?
C9 C10 H10 125.4 . . ?
C9 C10 Fe 69.35(16) . . ?
Fe C10 H10 124.8 . . ?
C2 C1 Fe 69.71(14) . . ?
C2 C1 P 122.3(2) . . ?
C5 C1 C2 106.6(2) . . ?
C5 C1 Fe 69.26(15) . . ?
C5 C1 P 131.1(2) . . ?
P C1 Fe 125.36(14) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 Fe 69.15(15) . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 Fe 71.69(15) . . ?
Fe C2 H2 125.5 . . ?
C2 C3 C4 106.2(2) . . ?
C2 C3 C23 126.5(3) . . ?
C2 C3 Fe 68.48(15) . . ?
C4 C3 C23 126.8(2) . . ?
C4 C3 Fe 68.68(16) . . ?
C23 C3 Fe 133.65(18) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 Fe 71.29(16) . . ?
C5 C4 C3 109.6(2) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 Fe 68.84(15) . . ?
Fe C4 H4 126.3 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Fe 70.09(15) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Fe 70.83(15) . . ?
Fe C5 H5 124.7 . . ?
C37 C36 B 122.2(2) . . ?
C41 C36 C37 117.2(2) . . ?
C41 C36 B 120.5(2) . . ?
C36 C37 C42 121.8(2) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 C42 117.9(3) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.3(3) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 117.6(3) . . ?
C38 C39 C43 120.6(3) . . ?
C40 C39 C43 121.8(3) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(3) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C44 122.1(2) . . ?
C40 C41 C36 120.4(3) . . ?
C40 C41 C44 117.4(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C27 C28 117.4(2) . . ?
C32 C27 B 119.3(2) . . ?
C28 C27 B 123.2(2) . . ?
C27 C32 C35 121.5(2) . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 C35 118.1(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 C32 121.9(3) . . ?
C30 C31 H31 119.1 . . ?
C31 C30 C34 120.9(3) . . ?
C29 C30 C31 117.9(2) . . ?
C29 C30 C34 121.2(3) . . ?
C30 C29 H29 119.0 . . ?
C30 C29 C28 122.0(3) . . ?
C28 C29 H29 119.0 . . ?
C27 C28 C33 122.9(2) . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 C33 116.6(2) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C45 C48 111.7(3) . . ?
C8 C45 C46 106.3(3) . . ?
C8 C45 C47 111.5(3) . . ?
C48 C45 C46 109.3(3) . . ?
C48 C45 C47 109.5(3) . . ?
C47 C45 C46 108.6(3) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 P 124.0(2) . . ?
C12 C11 P 117.0(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C22 C17 C18 118.0(3) . . ?
C22 C17 P 125.7(2) . . ?
C18 C17 P 116.3(2) . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C3 C23 C26 107.1(2) . . ?
C3 C23 C25 110.8(3) . . ?
C25 C23 C26 108.9(3) . . ?
C24 C23 C3 111.4(2) . . ?
C24 C23 C26 109.1(3) . . ?
C24 C23 C25 109.4(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 Fe C6 40.49(10) . . ?
C7 Fe C8 40.51(10) . . ?
C7 Fe C9 67.77(11) . . ?
C7 Fe C10 67.68(10) . . ?
C7 Fe C1 176.11(11) . . ?
C7 Fe C2 137.25(11) . . ?
C7 Fe C3 112.41(11) . . ?
C7 Fe C4 115.44(11) . . ?
C8 Fe C6 68.16(10) . . ?
C8 Fe C3 130.68(11) . . ?
C9 Fe C6 67.74(10) . . ?
C9 Fe C8 40.42(11) . . ?
C9 Fe C10 40.14(11) . . ?
C9 Fe C2 148.39(11) . . ?
C9 Fe C3 166.20(11) . . ?
C9 Fe C4 126.56(11) . . ?
C10 Fe C6 40.20(10) . . ?
C10 Fe C8 67.85(11) . . ?
C10 Fe C3 153.57(11) . . ?
C1 Fe C6 135.69(10) . . ?
C1 Fe C8 141.93(11) . . ?
C1 Fe C9 112.34(11) . . ?
C1 Fe C10 109.73(11) . . ?
C1 Fe C2 41.13(10) . . ?
C1 Fe C3 68.48(10) . . ?
C1 Fe C4 67.82(11) . . ?
C2 Fe C6 116.23(10) . . ?
C2 Fe C8 170.47(11) . . ?
C2 Fe C10 121.23(11) . . ?
C2 Fe C3 39.83(10) . . ?
C2 Fe C4 66.92(11) . . ?
C3 Fe C6 122.05(10) . . ?
C4 Fe C6 150.28(10) . . ?
C4 Fe C8 104.90(11) . . ?
C4 Fe C10 165.72(11) . . ?
C4 Fe C3 40.04(11) . . ?
C5 Fe C6 168.88(11) . . ?
C5 Fe C7 143.22(11) . . ?
C5 Fe C8 109.18(11) . . ?
C5 Fe C9 102.98(11) . . ?
C5 Fe C10 128.69(11) . . ?
C5 Fe C1 40.66(11) . . ?
C5 Fe C2 68.18(11) . . ?
C5 Fe C3 68.23(11) . . ?
C5 Fe C4 40.34(11) . . ?
C6 B C36 119.3(2) . . ?
C6 B C27 118.6(2) . . ?
C27 B C36 121.8(2) . . ?
C1 P C11 102.10(13) . . ?
C1 P C17 102.28(13) . . ?
C17 P C11 99.78(13) . . ?

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
C6 C7 C8 C9 -3.5(3) . . . . ?
C6 C7 C8 C45 168.0(3) . . . . ?
C6 C7 C8 Fe -62.44(18) . . . . ?
C7 C6 C10 C9 -3.0(3) . . . . ?
C7 C6 C10 Fe 56.61(17) . . . . ?
C7 C6 B C36 165.0(2) . . . . ?
C7 C6 B C27 -8.6(4) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C7 C8 C9 Fe -58.76(18) . . . . ?
C7 C8 C45 C48 145.1(3) . . . . ?
C7 C8 C45 C46 -95.8(3) . . . . ?
C7 C8 C45 C47 22.3(4) . . . . ?
C8 C9 C10 C6 0.9(3) . . . . ?
C8 C9 C10 Fe -60.29(19) . . . . ?
C9 C8 C45 C48 -45.0(4) . . . . ?
C9 C8 C45 C46 74.0(4) . . . . ?
C9 C8 C45 C47 -167.8(3) . . . . ?
C10 C6 C7 C8 4.0(3) . . . . ?
C10 C6 C7 Fe -57.25(17) . . . . ?
C10 C6 B C36 3.8(4) . . . . ?
C10 C6 B C27 -169.7(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C23 -171.8(2) . . . . ?
C1 C2 C3 Fe 59.02(18) . . . . ?
C2 C1 C5 C4 0.9(3) . . . . ?
C2 C1 C5 Fe -60.01(18) . . . . ?
C2 C1 P C11 146.7(2) . . . . ?
C2 C1 P C17 -110.3(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 Fe 58.44(18) . . . . ?
C2 C3 C23 C26 64.3(4) . . . . ?
C2 C3 C23 C25 -177.0(3) . . . . ?
C2 C3 C23 C24 -54.9(4) . . . . ?
C3 C4 C5 C1 -0.7(3) . . . . ?
C3 C4 C5 Fe 59.80(19) . . . . ?
C4 C3 C23 C26 -106.4(3) . . . . ?
C4 C3 C23 C25 12.3(4) . . . . ?
C4 C3 C23 C24 134.3(3) . . . . ?
C5 C1 C2 C3 -0.9(3) . . . . ?
C5 C1 C2 Fe 59.72(18) . . . . ?
C5 C1 P C11 -32.6(3) . . . . ?
C5 C1 P C17 70.3(3) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C37 C36 C41 C40 -4.6(4) . . . . ?
C37 C36 C41 C44 176.3(2) . . . . ?
C37 C36 B C6 60.8(3) . . . . ?
C37 C36 B C27 -125.8(3) . . . . ?
C37 C38 C39 C40 -3.7(4) . . . . ?
C37 C38 C39 C43 176.3(3) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C39 C40 C41 C36 2.7(4) . . . . ?
C39 C40 C41 C44 -178.3(3) . . . . ?
C41 C36 C37 C38 2.6(4) . . . . ?
C41 C36 C37 C42 -175.3(2) . . . . ?
C41 C36 B C6 -115.1(3) . . . . ?
C41 C36 B C27 58.2(3) . . . . ?
C42 C37 C38 C39 179.6(3) . . . . ?
C43 C39 C40 C41 -178.4(3) . . . . ?
C27 C32 C31 C30 2.2(4) . . . . ?
C32 C27 C28 C29 3.4(4) . . . . ?
C32 C27 C28 C33 -171.3(2) . . . . ?
C32 C27 B C6 -123.4(3) . . . . ?
C32 C27 B C36 63.3(3) . . . . ?
C32 C31 C30 C29 1.5(4) . . . . ?
C32 C31 C30 C34 179.9(3) . . . . ?
C31 C30 C29 C28 -2.6(4) . . . . ?
C30 C29 C28 C27 0.2(4) . . . . ?
C30 C29 C28 C33 175.2(3) . . . . ?
C28 C27 C32 C31 -4.5(4) . . . . ?
C28 C27 C32 C35 175.7(2) . . . . ?
C28 C27 B C6 52.6(4) . . . . ?
C28 C27 B C36 -120.7(3) . . . . ?
C35 C32 C31 C30 -178.0(3) . . . . ?
C34 C30 C29 C28 178.9(3) . . . . ?
C45 C8 C9 C10 -170.0(3) . . . . ?
C45 C8 C9 Fe 129.7(3) . . . . ?
C11 C16 C15 C14 -2.2(4) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
C16 C11 P C1 60.4(3) . . . . ?
C16 C11 P C17 -44.5(3) . . . . ?
C16 C15 C14 C13 -0.6(5) . . . . ?
C15 C14 C13 C12 1.7(5) . . . . ?
C14 C13 C12 C11 -0.2(5) . . . . ?
C12 C11 C16 C15 3.7(4) . . . . ?
C12 C11 P C1 -118.8(2) . . . . ?
C12 C11 P C17 136.3(2) . . . . ?
C17 C22 C21 C20 -1.6(5) . . . . ?
C22 C17 C18 C19 -0.9(5) . . . . ?
C22 C17 P C1 0.4(3) . . . . ?
C22 C17 P C11 105.2(3) . . . . ?
C22 C21 C20 C19 0.8(6) . . . . ?
C21 C20 C19 C18 -0.1(6) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
C18 C17 C22 C21 1.6(5) . . . . ?
C18 C17 P C1 178.8(3) . . . . ?
C18 C17 P C11 -76.4(3) . . . . ?
C23 C3 C4 C5 172.4(2) . . . . ?
C23 C3 C4 Fe -129.3(3) . . . . ?
Fe C6 C7 C8 61.23(18) . . . . ?
Fe C6 C10 C9 -59.59(18) . . . . ?
Fe C6 B C36 -96.8(3) . . . . ?
Fe C6 B C27 89.7(3) . . . . ?
Fe C7 C8 C9 58.97(18) . . . . ?
Fe C7 C8 C45 -129.6(3) . . . . ?
Fe C8 C9 C10 60.29(19) . . . . ?
Fe C8 C45 C48 49.7(4) . . . . ?
Fe C8 C45 C46 168.7(2) . . . . ?
Fe C8 C45 C47 -73.1(4) . . . . ?
Fe C9 C10 C6 61.24(18) . . . . ?
Fe C1 C2 C3 -60.57(18) . . . . ?
Fe C1 C5 C4 60.93(19) . . . . ?
Fe C1 P C11 59.82(19) . . . . ?
Fe C1 P C17 162.79(17) . . . . ?
Fe C2 C3 C4 -58.57(18) . . . . ?
Fe C2 C3 C23 129.1(3) . . . . ?
Fe C3 C4 C5 -58.31(19) . . . . ?
Fe C3 C23 C26 158.7(2) . . . . ?
Fe C3 C23 C25 -82.6(3) . . . . ?
Fe C3 C23 C24 39.4(4) . . . . ?
Fe C4 C5 C1 -60.46(19) . . . . ?
B C6 C7 C8 -160.5(2) . . . . ?
B C6 C7 Fe 138.3(3) . . . . ?
B C6 C10 C9 161.4(2) . . . . ?
B C6 C10 Fe -139.0(3) . . . . ?
B C36 C37 C38 -173.5(2) . . . . ?
B C36 C37 C42 8.6(4) . . . . ?
B C36 C41 C40 171.5(2) . . . . ?
B C36 C41 C44 -7.5(4) . . . . ?
B C27 C32 C31 171.7(2) . . . . ?
B C27 C32 C35 -8.1(4) . . . . ?
B C27 C28 C29 -172.7(2) . . . . ?
B C27 C28 C33 12.6(4) . . . . ?
P C1 C2 C3 179.68(19) . . . . ?
P C1 C2 Fe -119.7(2) . . . . ?
P C1 C5 C4 -179.7(2) . . . . ?
P C1 C5 Fe 119.4(2) . . . . ?
P C11 C16 C15 -175.5(2) . . . . ?
P C11 C12 C13 176.8(2) . . . . ?
P C17 C22 C21 -180.0(2) . . . . ?
P C17 C18 C19 -179.5(3) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1532856'
#Added by publCIF



_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2yn'
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 Br Fe P'
_chemical_formula_sum            'C36 H46 Br Fe P'
_chemical_formula_weight         645.46
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   12.3757(8)
_cell_length_b                   18.5858(10)
_cell_length_c                   14.3405(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.208(2)
_cell_angle_gamma                90
_cell_volume                     3197.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73317
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.663
_cell_measurement_theta_min      0.572
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0706 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.8631. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5697
_reflns_number_total             7358
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, V8.34A,2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, V8.34A,2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+4.2625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C17(H17), C19(H19),
 C26(H26), C28(H28)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br Br 0.84754(2) 0.85971(2) 0.83912(2) 0.02668(7) Uani 1 1 d . . . . .
Fe Fe 0.68071(3) 0.76420(2) 0.64446(2) 0.01782(8) Uani 1 1 d . . . . .
P P 0.85930(5) 0.86082(3) 0.53187(4) 0.01482(12) Uani 1 1 d . . . . .
C1 C 0.7726(2) 0.77591(13) 0.78151(15) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.81954(19) 0.72042(12) 0.73543(15) 0.0185(5) Uani 1 1 d . . . . .
H2 H 0.892607 0.719705 0.725384 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7367(2) 0.66616(13) 0.70718(15) 0.0211(5) Uani 1 1 d . . . . .
C4 C 0.6405(2) 0.68930(14) 0.73691(16) 0.0245(5) Uani 1 1 d . . . . .
H4 H 0.572521 0.663350 0.727425 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6623(2) 0.75722(14) 0.78288(16) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.612469 0.784767 0.809419 0.029 Uiso 1 1 calc R . . . .
C6 C 0.72504(18) 0.82239(13) 0.53576(15) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.67040(19) 0.75648(14) 0.50023(15) 0.0225(5) Uani 1 1 d . . . . .
H7 H 0.701554 0.718495 0.470987 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5615(2) 0.75762(16) 0.51621(16) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.507215 0.720748 0.498249 0.033 Uiso 1 1 calc R . . . .
C9 C 0.54702(19) 0.82287(16) 0.56344(16) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.64879(18) 0.86176(14) 0.57711(15) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.663833 0.906881 0.608778 0.023 Uiso 1 1 calc R . . . .
C11 C 0.7522(2) 0.59304(13) 0.66470(17) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.8429(3) 0.59596(14) 0.60882(19) 0.0329(6) Uani 1 1 d . . . . .
H12A H 0.913954 0.609716 0.652456 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.822339 0.631511 0.557015 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.850378 0.548521 0.581245 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.7887(2) 0.54013(14) 0.74875(18) 0.0292(6) Uani 1 1 d . . . . .
H13A H 0.730975 0.537481 0.784745 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.858682 0.556779 0.791461 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.799799 0.492361 0.723700 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.6425(3) 0.56635(15) 0.59812(19) 0.0354(7) Uani 1 1 d . . . . .
H14A H 0.619112 0.599625 0.543902 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.584793 0.564054 0.634120 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.653841 0.518340 0.573869 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.84572(19) 0.90687(13) 0.41446(16) 0.0184(5) Uani 1 1 d . . . . .
C16 C 0.94787(19) 0.93052(12) 0.39745(16) 0.0191(5) Uani 1 1 d . . . . .
C17 C 0.9492(2) 0.97061(13) 0.31578(17) 0.0228(5) Uani 1 1 d . . . . .
H17 H 1.018901 0.985102 0.305360 0.027 Uiso 1 1 calc R . . . .
C18 C 0.8523(2) 0.99012(14) 0.24913(17) 0.0250(5) Uani 1 1 d . . . . .
C19 C 0.7525(2) 0.96774(15) 0.26711(17) 0.0288(6) Uani 1 1 d . . . . .
H19 H 0.685053 0.981021 0.222742 0.035 Uiso 1 1 calc R . . . .
C20 C 0.7461(2) 0.92660(14) 0.34727(17) 0.0248(5) Uani 1 1 d . . . . .
C21 C 1.05956(19) 0.91487(14) 0.46555(18) 0.0237(5) Uani 1 1 d . . . . .
H21A H 1.114695 0.949765 0.454931 0.036 Uiso 1 1 calc GR . . . .
H21B H 1.083472 0.866158 0.453775 0.036 Uiso 1 1 calc GR . . . .
H21C H 1.052892 0.918550 0.532081 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.8552(2) 1.03320(16) 0.16040(18) 0.0336(6) Uani 1 1 d . . . . .
H22A H 0.863333 1.000499 0.108949 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.918419 1.066563 0.175380 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.785698 1.060482 0.139322 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.6300(2) 0.90684(19) 0.35522(19) 0.0376(7) Uani 1 1 d . . . . .
H23A H 0.615815 0.928863 0.413154 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.623945 0.854413 0.359225 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.575124 0.924445 0.298413 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.94141(18) 0.77957(12) 0.52125(16) 0.0169(4) Uani 1 1 d . . . . .
C25 C 0.9228(2) 0.73520(13) 0.43875(17) 0.0227(5) Uani 1 1 d . . . . .
C26 C 0.9892(3) 0.67451(14) 0.44047(19) 0.0324(6) Uani 1 1 d . . . . .
H26 H 0.974858 0.643923 0.385735 0.039 Uiso 1 1 calc R . . . .
C27 C 1.0757(3) 0.65691(14) 0.5190(2) 0.0347(7) Uani 1 1 d . . . . .
C28 C 1.0944(2) 0.70103(14) 0.59825(19) 0.0274(6) Uani 1 1 d . . . . .
H28 H 1.153119 0.689751 0.652637 0.033 Uiso 1 1 calc R . . . .
C29 C 1.02920(18) 0.76203(12) 0.60096(17) 0.0189(5) Uani 1 1 d . . . . .
C30 C 0.8374(2) 0.75143(15) 0.34633(17) 0.0306(6) Uani 1 1 d . . . . .
H30A H 0.815423 0.706636 0.310674 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.869564 0.784478 0.307182 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.771796 0.773728 0.361102 0.046 Uiso 1 1 calc GR . . . .
C31 C 1.1469(3) 0.59113(17) 0.5170(3) 0.0607(11) Uani 1 1 d . . . . .
H31A H 1.108842 0.548485 0.533571 0.091 Uiso 1 1 calc GR . . . .
H31B H 1.218776 0.596959 0.563797 0.091 Uiso 1 1 calc GR . . . .
H31C H 1.159114 0.585272 0.452505 0.091 Uiso 1 1 calc GR . . . .
C32 C 1.0604(2) 0.80871(14) 0.68963(17) 0.0249(5) Uani 1 1 d . . . . .
H32A H 0.993182 0.831315 0.700893 0.037 Uiso 1 1 calc GR . . . .
H32B H 1.112600 0.846092 0.680296 0.037 Uiso 1 1 calc GR . . . .
H32C H 1.095659 0.779045 0.745278 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.4384(2) 0.84978(18) 0.58249(18) 0.0358(7) Uani 1 1 d . . . . .
C34 C 0.3787(2) 0.8930(2) 0.4927(2) 0.0456(9) Uani 1 1 d . . . . .
H34A H 0.360889 0.861052 0.436702 0.068 Uiso 1 1 calc GR . . . .
H34B H 0.427517 0.931826 0.481361 0.068 Uiso 1 1 calc GR . . . .
H34C H 0.309709 0.913647 0.503151 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.4598(2) 0.8996(2) 0.6692(2) 0.0483(9) Uani 1 1 d . . . . .
H35A H 0.504049 0.940924 0.657775 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.500742 0.873461 0.726364 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.388576 0.916461 0.679317 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.3639(2) 0.7867(2) 0.5957(2) 0.0546(10) Uani 1 1 d . . . . .
H36A H 0.404287 0.756003 0.648354 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.343651 0.758629 0.536170 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.296228 0.805263 0.611135 0.082 Uiso 1 1 calc GR . . . .


_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
Br C1 1.895(2) . ?
Fe C1 2.026(2) . ?
Fe C2 2.053(2) . ?
Fe C3 2.074(2) . ?
Fe C4 2.066(2) . ?
Fe C5 2.057(2) . ?
Fe C6 2.079(2) . ?
Fe C7 2.046(2) . ?
Fe C8 2.060(2) . ?
Fe C9 2.082(2) . ?
Fe C10 2.047(2) . ?
P C6 1.822(2) . ?
P C15 1.859(2) . ?
P C24 1.847(2) . ?
C1 C2 1.423(3) . ?
C1 C5 1.414(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(3) . ?
C3 C4 1.426(3) . ?
C3 C11 1.520(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(3) . ?
C6 C10 1.433(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(4) . ?
C9 C10 1.423(3) . ?
C9 C33 1.520(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(4) . ?
C11 C13 1.535(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.415(3) . ?
C15 C20 1.414(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.512(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 C19 1.385(4) . ?
C18 C22 1.511(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 C23 1.514(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.414(3) . ?
C24 C29 1.408(3) . ?
C25 C26 1.393(4) . ?
C25 C30 1.509(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 C28 1.374(4) . ?
C27 C31 1.511(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(3) . ?
C29 C32 1.509(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.543(4) . ?
C33 C35 1.520(4) . ?
C33 C36 1.531(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe C2 40.83(9) . . ?
C1 Fe C3 68.01(9) . . ?
C1 Fe C4 67.44(10) . . ?
C1 Fe C5 40.50(10) . . ?
C1 Fe C6 118.86(9) . . ?
C1 Fe C7 150.33(10) . . ?
C1 Fe C8 168.81(10) . . ?
C1 Fe C9 131.70(10) . . ?
C1 Fe C10 111.09(9) . . ?
C2 Fe C3 40.36(9) . . ?
C2 Fe C4 67.73(9) . . ?
C2 Fe C5 68.62(9) . . ?
C2 Fe C6 110.42(9) . . ?
C2 Fe C8 148.01(10) . . ?
C2 Fe C9 171.41(10) . . ?
C3 Fe C6 131.34(9) . . ?
C3 Fe C9 146.87(10) . . ?
C4 Fe C3 40.31(10) . . ?
C4 Fe C6 168.96(10) . . ?
C4 Fe C9 115.31(10) . . ?
C5 Fe C3 68.32(10) . . ?
C5 Fe C4 40.27(10) . . ?
C5 Fe C6 150.30(10) . . ?
C5 Fe C8 129.30(10) . . ?
C5 Fe C9 108.10(9) . . ?
C6 Fe C9 68.21(9) . . ?
C7 Fe C2 116.70(10) . . ?
C7 Fe C3 107.94(10) . . ?
C7 Fe C4 129.54(10) . . ?
C7 Fe C5 167.70(10) . . ?
C7 Fe C6 40.60(9) . . ?
C7 Fe C8 40.51(9) . . ?
C7 Fe C9 68.20(10) . . ?
C7 Fe C10 68.17(10) . . ?
C8 Fe C3 115.15(10) . . ?
C8 Fe C4 107.49(10) . . ?
C8 Fe C6 67.93(9) . . ?
C8 Fe C9 40.15(11) . . ?
C10 Fe C2 133.26(9) . . ?
C10 Fe C3 171.09(9) . . ?
C10 Fe C4 148.30(10) . . ?
C10 Fe C5 117.19(10) . . ?
C10 Fe C6 40.63(9) . . ?
C10 Fe C8 67.56(10) . . ?
C10 Fe C9 40.33(9) . . ?
C6 P C15 109.13(10) . . ?
C6 P C24 101.91(10) . . ?
C24 P C15 103.35(10) . . ?
Br C1 Fe 127.53(12) . . ?
C2 C1 Br 125.89(18) . . ?
C2 C1 Fe 70.60(12) . . ?
C5 C1 Br 124.51(18) . . ?
C5 C1 Fe 70.91(13) . . ?
C5 C1 C2 109.5(2) . . ?
Fe C2 H2 126.0 . . ?
C1 C2 Fe 68.57(13) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.3(2) . . ?
C3 C2 Fe 70.62(13) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 Fe 69.02(14) . . ?
C2 C3 C4 107.3(2) . . ?
C2 C3 C11 126.5(2) . . ?
C4 C3 Fe 69.51(14) . . ?
C4 C3 C11 125.8(2) . . ?
C11 C3 Fe 132.29(16) . . ?
Fe C4 H4 126.5 . . ?
C3 C4 Fe 70.18(13) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 Fe 69.54(14) . . ?
C5 C4 C3 109.2(2) . . ?
C5 C4 H4 125.4 . . ?
Fe C5 H5 126.1 . . ?
C1 C5 Fe 68.59(12) . . ?
C1 C5 C4 106.6(2) . . ?
C1 C5 H5 126.7 . . ?
C4 C5 Fe 70.20(13) . . ?
C4 C5 H5 126.7 . . ?
P C6 Fe 129.61(11) . . ?
C7 C6 Fe 68.47(13) . . ?
C7 C6 P 132.80(18) . . ?
C7 C6 C10 106.4(2) . . ?
C10 C6 Fe 68.50(12) . . ?
C10 C6 P 120.72(18) . . ?
Fe C7 H7 124.5 . . ?
C6 C7 Fe 70.93(12) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe 70.26(13) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 H7 125.9 . . ?
Fe C8 H8 126.1 . . ?
C7 C8 Fe 69.22(13) . . ?
C7 C8 H8 125.5 . . ?
C7 C8 C9 109.0(2) . . ?
C9 C8 Fe 70.76(13) . . ?
C9 C8 H8 125.5 . . ?
C8 C9 Fe 69.09(14) . . ?
C8 C9 C10 106.7(2) . . ?
C8 C9 C33 125.9(2) . . ?
C10 C9 Fe 68.53(13) . . ?
C10 C9 C33 126.8(3) . . ?
C33 C9 Fe 133.52(16) . . ?
Fe C10 H10 124.3 . . ?
C6 C10 Fe 70.87(13) . . ?
C6 C10 H10 125.2 . . ?
C9 C10 Fe 71.15(14) . . ?
C9 C10 C6 109.5(2) . . ?
C9 C10 H10 125.2 . . ?
C3 C11 C12 111.0(2) . . ?
C3 C11 C13 107.45(19) . . ?
C3 C11 C14 111.0(2) . . ?
C12 C11 C13 108.7(2) . . ?
C12 C11 C14 109.6(2) . . ?
C13 C11 C14 109.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P 114.40(17) . . ?
C20 C15 P 127.34(17) . . ?
C20 C15 C16 117.9(2) . . ?
C15 C16 C21 122.9(2) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 C21 116.7(2) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C22 121.6(2) . . ?
C19 C18 C17 116.9(2) . . ?
C19 C18 C22 121.5(2) . . ?
C18 C19 H19 118.3 . . ?
C18 C19 C20 123.4(2) . . ?
C20 C19 H19 118.3 . . ?
C15 C20 C23 124.8(2) . . ?
C19 C20 C15 119.1(2) . . ?
C19 C20 C23 116.1(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P 124.46(18) . . ?
C29 C24 P 116.92(17) . . ?
C29 C24 C25 118.6(2) . . ?
C24 C25 C30 123.6(2) . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 C30 117.4(2) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.6(2) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C31 120.8(3) . . ?
C28 C27 C26 118.0(2) . . ?
C28 C27 C31 121.2(3) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.7(2) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C32 122.5(2) . . ?
C28 C29 C24 120.0(2) . . ?
C28 C29 C32 117.4(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C33 C34 106.6(2) . . ?
C9 C33 C36 110.9(3) . . ?
C35 C33 C9 111.3(2) . . ?
C35 C33 C34 108.5(3) . . ?
C35 C33 C36 110.7(2) . . ?
C36 C33 C34 108.8(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br C1 C2 Fe -122.84(18) . . . . ?
Br C1 C2 C3 176.89(16) . . . . ?
Br C1 C5 Fe 122.98(17) . . . . ?
Br C1 C5 C4 -176.83(16) . . . . ?
Fe C1 C2 C3 -60.27(15) . . . . ?
Fe C1 C5 C4 60.20(15) . . . . ?
Fe C2 C3 C4 -59.22(16) . . . . ?
Fe C2 C3 C11 127.8(2) . . . . ?
Fe C3 C4 C5 -58.71(16) . . . . ?
Fe C3 C11 C12 65.3(3) . . . . ?
Fe C3 C11 C13 -176.01(18) . . . . ?
Fe C3 C11 C14 -56.9(3) . . . . ?
Fe C4 C5 C1 -59.17(15) . . . . ?
Fe C6 C7 C8 60.63(16) . . . . ?
Fe C6 C10 C9 -60.94(16) . . . . ?
Fe C7 C8 C9 59.80(16) . . . . ?
Fe C8 C9 C10 58.39(15) . . . . ?
Fe C8 C9 C33 -129.3(2) . . . . ?
Fe C9 C10 C6 60.77(15) . . . . ?
Fe C9 C33 C34 177.6(2) . . . . ?
Fe C9 C33 C35 59.5(4) . . . . ?
Fe C9 C33 C36 -64.2(3) . . . . ?
P C6 C7 Fe 124.7(2) . . . . ?
P C6 C7 C8 -174.71(18) . . . . ?
P C6 C10 Fe -124.26(15) . . . . ?
P C6 C10 C9 174.80(15) . . . . ?
P C15 C16 C17 -175.09(18) . . . . ?
P C15 C16 C21 4.3(3) . . . . ?
P C15 C20 C19 173.4(2) . . . . ?
P C15 C20 C23 -6.3(4) . . . . ?
P C24 C25 C26 -178.76(18) . . . . ?
P C24 C25 C30 3.9(3) . . . . ?
P C24 C29 C28 179.57(17) . . . . ?
P C24 C29 C32 -3.2(3) . . . . ?
C1 C2 C3 Fe 58.97(15) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C3 C11 -173.2(2) . . . . ?
C2 C1 C5 Fe -60.30(16) . . . . ?
C2 C1 C5 C4 -0.1(3) . . . . ?
C2 C3 C4 Fe 58.91(15) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C11 C12 -28.8(3) . . . . ?
C2 C3 C11 C13 89.9(3) . . . . ?
C2 C3 C11 C14 -150.9(2) . . . . ?
C3 C4 C5 Fe 59.10(16) . . . . ?
C3 C4 C5 C1 -0.1(3) . . . . ?
C4 C3 C11 C12 159.5(2) . . . . ?
C4 C3 C11 C13 -81.8(3) . . . . ?
C4 C3 C11 C14 37.3(3) . . . . ?
C5 C1 C2 Fe 60.48(16) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
C6 P C15 C16 -171.87(17) . . . . ?
C6 P C15 C20 15.1(3) . . . . ?
C6 P C24 C25 69.5(2) . . . . ?
C6 P C24 C29 -111.42(18) . . . . ?
C6 C7 C8 Fe -61.05(15) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C6 C10 Fe 58.17(15) . . . . ?
C7 C6 C10 C9 -2.8(2) . . . . ?
C7 C8 C9 Fe -58.86(16) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C33 171.8(2) . . . . ?
C8 C9 C10 Fe -58.75(16) . . . . ?
C8 C9 C10 C6 2.0(2) . . . . ?
C8 C9 C33 C34 -87.8(3) . . . . ?
C8 C9 C33 C35 154.1(3) . . . . ?
C8 C9 C33 C36 30.4(3) . . . . ?
C10 C6 C7 Fe -58.19(14) . . . . ?
C10 C6 C7 C8 2.4(2) . . . . ?
C10 C9 C33 C34 83.0(3) . . . . ?
C10 C9 C33 C35 -35.1(3) . . . . ?
C10 C9 C33 C36 -158.8(2) . . . . ?
C11 C3 C4 Fe -128.0(2) . . . . ?
C11 C3 C4 C5 173.2(2) . . . . ?
C15 P C6 Fe -179.99(14) . . . . ?
C15 P C6 C7 83.3(2) . . . . ?
C15 P C6 C10 -93.52(18) . . . . ?
C15 P C24 C25 -43.7(2) . . . . ?
C15 P C24 C29 135.36(17) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C15 C20 C23 -179.1(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C17 C18 C22 -179.5(2) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C18 C19 C20 C23 -179.8(3) . . . . ?
C20 C15 C16 C17 -1.4(3) . . . . ?
C20 C15 C16 C21 178.1(2) . . . . ?
C21 C16 C17 C18 -178.3(2) . . . . ?
C22 C18 C19 C20 178.7(3) . . . . ?
C24 P C6 Fe 71.17(17) . . . . ?
C24 P C6 C7 -25.5(2) . . . . ?
C24 P C6 C10 157.63(17) . . . . ?
C24 P C15 C16 -64.00(19) . . . . ?
C24 P C15 C20 123.0(2) . . . . ?
C24 C25 C26 C27 -2.1(4) . . . . ?
C25 C24 C29 C28 -1.3(3) . . . . ?
C25 C24 C29 C32 175.9(2) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C25 C26 C27 C31 -179.0(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C24 0.2(4) . . . . ?
C27 C28 C29 C32 -177.1(2) . . . . ?
C29 C24 C25 C26 2.2(3) . . . . ?
C29 C24 C25 C30 -175.1(2) . . . . ?
C30 C25 C26 C27 175.4(2) . . . . ?
C31 C27 C28 C29 180.0(2) . . . . ?
C33 C9 C10 Fe 129.0(2) . . . . ?
C33 C9 C10 C6 -170.2(2) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1532860'
#Added by publCIF



_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 1'
# publcif _publ_body_element loop end
_audit_creation_date             2016-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H60 B Fe P'
_chemical_formula_sum            'C42 H60 B Fe P'
_chemical_formula_weight         662.53
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6447(4)
_cell_length_b                   12.0206(4)
_cell_length_c                   15.3638(4)
_cell_angle_alpha                98.979(2)
_cell_angle_beta                 109.086(2)
_cell_angle_gamma                103.123(2)
_cell_volume                     1916.30(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9379
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0572 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.9355.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7098
_reflns_number_total             8821
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, V8.34A,2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, V8.34A,2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+1.8660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18A = C17-C19A = C17-C20A = C17-C18B = C17-C19B = C17-C20B
 1.53859 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C18A, C19A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C12, C13, C14, C15, C16, C18A, C18B, C19A, C19B, C20A, C20B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C23(H23), C25(H25),
 C32(H32), C34(H34)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C19A(H19A,H19B,H19C),
 C19B(H19D,H19E,H19F), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe Fe 0.37227(2) 0.54942(2) 0.24930(2) 0.01304(7) Uani 1 1 d . . . . .
P P 0.17247(4) 0.25506(4) 0.19240(3) 0.01789(10) Uani 1 1 d . . . . .
C1 C 0.27678(17) 0.37664(15) 0.17158(12) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.40926(17) 0.40346(15) 0.18809(12) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.4659 0.3647 0.2209 0.020 Uiso 1 1 calc R . . . .
C3 C 0.44197(18) 0.49813(17) 0.14702(12) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.5245 0.5334 0.1483 0.023 Uiso 1 1 calc R . . . .
C4 C 0.33096(18) 0.53149(17) 0.10354(13) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.23041(17) 0.45855(16) 0.12089(12) 0.0182(4) Uani 1 1 d . . . . .
H5 H 0.1457 0.4631 0.1020 0.022 Uiso 1 1 calc R . . . .
C6 C 0.50880(16) 0.69408(15) 0.35515(12) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.38825(16) 0.71708(15) 0.31193(13) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.3770 0.7761 0.2782 0.019 Uiso 1 1 calc R . . . .
C8 C 0.28954(16) 0.63865(15) 0.32734(12) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.34599(16) 0.56131(15) 0.37678(12) 0.0148(3) Uani 1 1 d . . . . .
H9 H 0.3024 0.4982 0.3953 0.018 Uiso 1 1 calc R . . . .
C10 C 0.47751(16) 0.59420(15) 0.39354(12) 0.0144(3) Uani 1 1 d . . . . .
H10 H 0.5362 0.5564 0.4252 0.017 Uiso 1 1 calc R . . . .
C11 C 0.28630(18) 0.18671(16) 0.26319(13) 0.0205(4) Uani 1 1 d . U . . .
H11 H 0.3506 0.1810 0.2340 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3552(2) 0.26143(17) 0.36573(14) 0.0281(4) Uani 1 1 d . U . . .
H12A H 0.2925 0.2707 0.3939 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.4052 0.3392 0.3663 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.4120 0.2223 0.4027 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.2128(2) 0.06206(17) 0.26034(15) 0.0313(5) Uani 1 1 d . U . . .
H13A H 0.2686 0.0301 0.3059 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.1835 0.0112 0.1961 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.1392 0.0653 0.2772 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.1115(2) 0.15021(18) 0.07223(14) 0.0307(5) Uani 1 1 d . U . . .
H14 H 0.0591 0.0745 0.0768 0.037 Uiso 1 1 calc R . . . .
C15 C 0.0208(3) 0.1948(2) -0.0005(2) 0.0772(13) Uani 1 1 d . U . . .
H15A H 0.0691 0.2659 -0.0114 0.116 Uiso 1 1 calc GR . . . .
H15B H -0.0425 0.2137 0.0235 0.116 Uiso 1 1 calc GR . . . .
H15C H -0.0224 0.1336 -0.0605 0.116 Uiso 1 1 calc GR . . . .
C16 C 0.2112(3) 0.1197(2) 0.03754(18) 0.0535(8) Uani 1 1 d . U . . .
H16A H 0.1690 0.0617 -0.0242 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.2646 0.0866 0.0836 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.2643 0.1913 0.0308 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.3188(2) 0.61176(19) 0.03539(14) 0.0299(5) Uani 1 1 d D . . . .
C18A C 0.2189(4) 0.6687(4) 0.0324(3) 0.0444(12) Uani 0.642(4) 1 d D U P A 1
H18A H 0.1375 0.6082 0.0152 0.067 Uiso 0.642(4) 1 calc GR . P A 1
H18B H 0.2116 0.7153 -0.0150 0.067 Uiso 0.642(4) 1 calc GR . P A 1
H18C H 0.2410 0.7206 0.0951 0.067 Uiso 0.642(4) 1 calc GR . P A 1
C18B C 0.3256(5) 0.7459(4) 0.0883(4) 0.0189(12) Uiso 0.358(4) 1 d D U P A 2
H18D H 0.2569 0.7403 0.1125 0.028 Uiso 0.358(4) 1 calc GR . P A 2
H18E H 0.3159 0.7945 0.0423 0.028 Uiso 0.358(4) 1 calc GR . P A 2
H18F H 0.4079 0.7820 0.1413 0.028 Uiso 0.358(4) 1 calc GR . P A 2
C19A C 0.4493(4) 0.6910(4) 0.0510(3) 0.0505(14) Uani 0.642(4) 1 d D U P A 1
H19A H 0.4883 0.7414 0.1160 0.076 Uiso 0.642(4) 1 calc GR . P A 1
H19B H 0.4405 0.7405 0.0056 0.076 Uiso 0.642(4) 1 calc GR . P A 1
H19C H 0.5033 0.6423 0.0414 0.076 Uiso 0.642(4) 1 calc GR . P A 1
C19B C 0.4270(10) 0.6371(11) 0.0032(9) 0.072(3) Uiso 0.358(4) 1 d D U P A 2
H19D H 0.5058 0.6796 0.0581 0.108 Uiso 0.358(4) 1 calc GR . P A 2
H19E H 0.4117 0.6858 -0.0425 0.108 Uiso 0.358(4) 1 calc GR . P A 2
H19F H 0.4349 0.5628 -0.0272 0.108 Uiso 0.358(4) 1 calc GR . P A 2
C20A C 0.2728(3) 0.5233(3) -0.0668(2) 0.0308(8) Uani 0.642(4) 1 d D U P A 1
H20A H 0.3362 0.4822 -0.0677 0.046 Uiso 0.642(4) 1 calc GR . P A 1
H20B H 0.2630 0.5680 -0.1156 0.046 Uiso 0.642(4) 1 calc GR . P A 1
H20C H 0.1910 0.4656 -0.0799 0.046 Uiso 0.642(4) 1 calc GR . P A 1
C20B C 0.1892(7) 0.5708(8) -0.0424(6) 0.062(2) Uiso 0.358(4) 1 d D U P A 2
H20D H 0.1735 0.4901 -0.0779 0.093 Uiso 0.358(4) 1 calc GR . P A 2
H20E H 0.1848 0.6231 -0.0856 0.093 Uiso 0.358(4) 1 calc GR . P A 2
H20F H 0.1248 0.5724 -0.0146 0.093 Uiso 0.358(4) 1 calc GR . P A 2
C21 C 0.64622(16) 0.87200(15) 0.31121(12) 0.0164(3) Uani 1 1 d . . . . .
C22 C 0.58698(17) 0.96062(16) 0.32255(14) 0.0201(4) Uani 1 1 d . . . . .
C23 C 0.57884(19) 1.03820(17) 0.26360(16) 0.0285(5) Uani 1 1 d . . . . .
H23 H 0.5371 1.0962 0.2715 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6297(2) 1.03295(19) 0.19421(16) 0.0337(5) Uani 1 1 d . . . . .
C25 C 0.6948(2) 0.9509(2) 0.18668(15) 0.0320(5) Uani 1 1 d . . . . .
H25 H 0.7338 0.9487 0.1412 0.038 Uiso 1 1 calc R . . . .
C26 C 0.70463(19) 0.87138(18) 0.24397(14) 0.0235(4) Uani 1 1 d . . . . .
C27 C 0.53813(19) 0.98219(18) 0.40140(16) 0.0272(4) Uani 1 1 d . . . . .
H27A H 0.5888 1.0595 0.4451 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.5451 0.9207 0.4361 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.4488 0.9804 0.3742 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.6173(3) 1.1166(2) 0.1298(2) 0.0535(8) Uani 1 1 d . . . . .
H28A H 0.5295 1.0931 0.0835 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.6754 1.1138 0.0961 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.6388 1.1971 0.1681 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.7776(2) 0.7846(2) 0.23135(16) 0.0323(5) Uani 1 1 d . . . . .
H29A H 0.8028 0.7916 0.1770 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.7234 0.7042 0.2198 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.8538 0.8020 0.2891 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.76898(16) 0.75425(15) 0.43501(12) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.85784(17) 0.85179(16) 0.50997(13) 0.0187(4) Uani 1 1 d . . . . .
C32 C 0.96389(17) 0.83755(17) 0.57725(13) 0.0216(4) Uani 1 1 d . . . . .
H32 H 1.0210 0.9039 0.6273 0.026 Uiso 1 1 calc R . . . .
C33 C 0.98913(17) 0.72984(17) 0.57382(14) 0.0212(4) Uani 1 1 d . . . . .
C34 C 0.90529(17) 0.63530(17) 0.49920(14) 0.0205(4) Uani 1 1 d . . . . .
H34 H 0.9215 0.5610 0.4946 0.025 Uiso 1 1 calc R . . . .
C35 C 0.79772(16) 0.64576(16) 0.43046(13) 0.0174(3) Uani 1 1 d . . . . .
C36 C 0.8410(2) 0.97387(17) 0.52269(14) 0.0263(4) Uani 1 1 d . . . . .
H36A H 0.9132 1.0282 0.5776 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.7619 0.9707 0.5333 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.8369 1.0016 0.4654 0.039 Uiso 1 1 calc GR . . . .
C37 C 1.10486(19) 0.7185(2) 0.64812(16) 0.0310(5) Uani 1 1 d . . . . .
H37A H 1.1809 0.7777 0.6521 0.047 Uiso 1 1 calc GR . . . .
H37B H 1.1129 0.6394 0.6307 0.047 Uiso 1 1 calc GR . . . .
H37C H 1.0961 0.7308 0.7099 0.047 Uiso 1 1 calc GR . . . .
C38 C 0.72040(18) 0.53870(17) 0.34869(14) 0.0223(4) Uani 1 1 d . . . . .
H38A H 0.7684 0.5268 0.3080 0.033 Uiso 1 1 calc GR . . . .
H38B H 0.6400 0.5507 0.3114 0.033 Uiso 1 1 calc GR . . . .
H38C H 0.7025 0.4691 0.3735 0.033 Uiso 1 1 calc GR . . . .
C39 C 0.15583(17) 0.64629(15) 0.31070(13) 0.0176(3) Uani 1 1 d . . . . .
C40 C 0.1630(2) 0.7217(2) 0.40401(16) 0.0333(5) Uani 1 1 d . . . . .
H40A H 0.2212 0.8009 0.4180 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.1943 0.6849 0.4560 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.0781 0.7273 0.3975 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.06140(17) 0.52410(17) 0.28868(15) 0.0240(4) Uani 1 1 d . . . . .
H41A H -0.0233 0.5321 0.2800 0.036 Uiso 1 1 calc GR . . . .
H41B H 0.0893 0.4877 0.3416 0.036 Uiso 1 1 calc GR . . . .
H41C H 0.0578 0.4743 0.2303 0.036 Uiso 1 1 calc GR . . . .
C42 C 0.10819(19) 0.70458(19) 0.23034(16) 0.0277(4) Uani 1 1 d . . . . .
H42A H 0.1675 0.7833 0.2445 0.042 Uiso 1 1 calc GR . . . .
H42B H 0.0238 0.7115 0.2243 0.042 Uiso 1 1 calc GR . . . .
H42C H 0.1026 0.6565 0.1706 0.042 Uiso 1 1 calc GR . . . .
B B 0.64195(18) 0.77044(17) 0.36565(14) 0.0142(4) 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
Fe C1 2.0699(17) . ?
Fe C2 2.0593(17) . ?
Fe C3 2.0657(18) . ?
Fe C4 2.0954(18) . ?
Fe C5 2.0471(18) . ?
Fe C6 2.0898(17) . ?
Fe C7 2.0322(17) . ?
Fe C8 2.0831(17) . ?
Fe C9 2.0675(17) . ?
Fe C10 2.0628(17) . ?
P C1 1.8187(18) . ?
P C11 1.8562(18) . ?
P C14 1.874(2) . ?
C1 C2 1.429(2) . ?
C1 C5 1.440(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(3) . ?
C4 C5 1.422(3) . ?
C4 C17 1.526(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(2) . ?
C6 C10 1.444(2) . ?
C6 B 1.554(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(2) . ?
C8 C9 1.430(2) . ?
C8 C39 1.520(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(2) . ?
C10 H10 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.529(3) . ?
C11 C13 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.525(3) . ?
C14 C16 1.518(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18A 1.470(4) . ?
C17 C18B 1.661(5) . ?
C17 C19A 1.519(4) . ?
C17 C19B 1.484(8) . ?
C17 C20A 1.598(4) . ?
C17 C20B 1.499(7) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C22 1.413(3) . ?
C21 C26 1.410(3) . ?
C21 B 1.584(3) . ?
C22 C23 1.395(3) . ?
C22 C27 1.509(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 C25 1.386(3) . ?
C24 C28 1.515(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(3) . ?
C26 C29 1.515(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.421(2) . ?
C30 C35 1.415(2) . ?
C30 B 1.589(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.515(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 C34 1.384(3) . ?
C33 C37 1.505(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(2) . ?
C35 C38 1.508(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.538(3) . ?
C39 C41 1.533(2) . ?
C39 C42 1.524(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe C4 68.25(7) . . ?
C1 Fe C6 160.17(7) . . ?
C1 Fe C8 119.50(7) . . ?
C2 Fe C1 40.48(7) . . ?
C2 Fe C3 40.34(7) . . ?
C2 Fe C4 67.82(7) . . ?
C2 Fe C6 125.05(7) . . ?
C2 Fe C8 155.14(7) . . ?
C2 Fe C9 120.69(7) . . ?
C2 Fe C10 108.03(7) . . ?
C3 Fe C1 67.99(7) . . ?
C3 Fe C4 40.06(7) . . ?
C3 Fe C6 109.86(7) . . ?
C3 Fe C8 162.09(7) . . ?
C3 Fe C9 157.20(7) . . ?
C5 Fe C1 40.94(7) . . ?
C5 Fe C2 68.01(7) . . ?
C5 Fe C3 67.48(7) . . ?
C5 Fe C4 40.13(7) . . ?
C5 Fe C6 158.15(7) . . ?
C5 Fe C8 106.64(7) . . ?
C5 Fe C9 122.89(7) . . ?
C5 Fe C10 159.20(7) . . ?
C6 Fe C4 123.72(7) . . ?
C7 Fe C1 155.75(7) . . ?
C7 Fe C2 163.03(7) . . ?
C7 Fe C3 126.92(7) . . ?
C7 Fe C4 109.56(7) . . ?
C7 Fe C5 121.62(7) . . ?
C7 Fe C6 41.26(7) . . ?
C7 Fe C8 40.40(7) . . ?
C7 Fe C9 67.77(7) . . ?
C7 Fe C10 68.10(7) . . ?
C8 Fe C4 124.69(7) . . ?
C8 Fe C6 68.89(7) . . ?
C9 Fe C1 105.58(7) . . ?
C9 Fe C4 159.93(7) . . ?
C9 Fe C6 68.36(7) . . ?
C9 Fe C8 40.30(7) . . ?
C10 Fe C1 122.76(7) . . ?
C10 Fe C3 123.64(7) . . ?
C10 Fe C4 159.22(7) . . ?
C10 Fe C6 40.69(6) . . ?
C10 Fe C8 67.86(7) . . ?
C10 Fe C9 40.08(7) . . ?
C1 P C11 102.56(8) . . ?
C1 P C14 98.67(9) . . ?
C11 P C14 100.55(9) . . ?
P C1 Fe 132.34(9) . . ?
C2 C1 Fe 69.36(10) . . ?
C2 C1 P 130.34(13) . . ?
C2 C1 C5 106.40(15) . . ?
C5 C1 Fe 68.68(10) . . ?
C5 C1 P 122.82(13) . . ?
Fe C2 H2 125.6 . . ?
C1 C2 Fe 70.16(10) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 Fe 70.07(10) . . ?
C3 C2 C1 108.40(16) . . ?
C3 C2 H2 125.8 . . ?
Fe C3 H3 125.4 . . ?
C2 C3 Fe 69.59(10) . . ?
C2 C3 H3 125.5 . . ?
C2 C3 C4 108.98(16) . . ?
C4 C3 Fe 71.09(10) . . ?
C4 C3 H3 125.5 . . ?
C3 C4 Fe 68.85(10) . . ?
C3 C4 C17 125.32(17) . . ?
C5 C4 Fe 68.11(10) . . ?
C5 C4 C3 106.69(16) . . ?
C5 C4 C17 126.93(17) . . ?
C17 C4 Fe 136.98(14) . . ?
Fe C5 H5 124.2 . . ?
C1 C5 Fe 70.38(10) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 Fe 71.76(10) . . ?
C4 C5 C1 109.49(16) . . ?
C4 C5 H5 125.3 . . ?
C7 C6 Fe 67.24(9) . . ?
C7 C6 B 126.26(15) . . ?
C10 C6 Fe 68.65(9) . . ?
C10 C6 C7 104.63(14) . . ?
C10 C6 B 128.82(15) . . ?
B C6 Fe 132.51(12) . . ?
Fe C7 H7 123.5 . . ?
C6 C7 Fe 71.50(10) . . ?
C6 C7 H7 124.8 . . ?
C8 C7 Fe 71.73(10) . . ?
C8 C7 C6 110.36(15) . . ?
C8 C7 H7 124.8 . . ?
C7 C8 Fe 67.87(10) . . ?
C7 C8 C9 106.56(15) . . ?
C7 C8 C39 127.54(15) . . ?
C9 C8 Fe 69.26(9) . . ?
C9 C8 C39 125.16(15) . . ?
C39 C8 Fe 135.20(12) . . ?
Fe C9 H9 125.8 . . ?
C8 C9 Fe 70.44(10) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 Fe 69.78(9) . . ?
C10 C9 C8 108.85(15) . . ?
C10 C9 H9 125.6 . . ?
Fe C10 H10 125.6 . . ?
C6 C10 Fe 70.66(10) . . ?
C6 C10 H10 125.2 . . ?
C9 C10 Fe 70.14(10) . . ?
C9 C10 C6 109.53(15) . . ?
C9 C10 H10 125.2 . . ?
P C11 H11 109.0 . . ?
C12 C11 P 110.62(13) . . ?
C12 C11 H11 109.0 . . ?
C12 C11 C13 110.65(16) . . ?
C13 C11 P 108.68(13) . . ?
C13 C11 H11 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P C14 H14 106.4 . . ?
C15 C14 P 109.63(18) . . ?
C15 C14 H14 106.4 . . ?
C16 C14 P 116.32(15) . . ?
C16 C14 H14 106.4 . . ?
C16 C14 C15 111.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 C18B 111.6(2) . . ?
C4 C17 C20A 103.88(19) . . ?
C18A C17 C4 112.7(2) . . ?
C18A C17 C19A 117.1(3) . . ?
C18A C17 C20A 106.7(3) . . ?
C19A C17 C4 110.3(2) . . ?
C19A C17 C20A 104.9(3) . . ?
C19B C17 C4 113.4(5) . . ?
C19B C17 C18B 102.0(5) . . ?
C19B C17 C20B 115.2(6) . . ?
C20B C17 C4 111.3(4) . . ?
C20B C17 C18B 102.2(4) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 C21 B 122.85(16) . . ?
C26 C21 C22 117.58(17) . . ?
C26 C21 B 119.46(16) . . ?
C21 C22 C27 122.80(17) . . ?
C23 C22 C21 120.37(19) . . ?
C23 C22 C27 116.70(18) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 118.06(19) . . ?
C23 C24 C28 120.7(2) . . ?
C25 C24 C28 121.2(2) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(2) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C29 121.31(17) . . ?
C25 C26 C21 120.08(19) . . ?
C25 C26 C29 118.60(18) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 B 119.25(15) . . ?
C35 C30 C31 116.62(16) . . ?
C35 C30 B 124.04(16) . . ?
C30 C31 C36 122.53(16) . . ?
C32 C31 C30 120.54(17) . . ?
C32 C31 C36 116.90(17) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.34(18) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C37 120.54(18) . . ?
C34 C33 C32 117.45(17) . . ?
C34 C33 C37 122.00(18) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.00(17) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C38 122.39(16) . . ?
C34 C35 C30 120.97(17) . . ?
C34 C35 C38 116.51(16) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C8 C39 C40 106.35(15) . . ?
C8 C39 C41 111.39(14) . . ?
C8 C39 C42 112.16(15) . . ?
C41 C39 C40 108.63(16) . . ?
C42 C39 C40 109.14(17) . . ?
C42 C39 C41 109.06(16) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C6 B C21 117.39(15) . . ?
C6 B C30 121.23(15) . . ?
C21 B C30 121.19(15) . . ?

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
Fe C1 C2 C3 -59.87(12) . . . . ?
Fe C1 C5 C4 61.41(13) . . . . ?
Fe C2 C3 C4 -60.42(13) . . . . ?
Fe C3 C4 C5 -57.77(12) . . . . ?
Fe C3 C4 C17 133.36(19) . . . . ?
Fe C4 C5 C1 -60.55(12) . . . . ?
Fe C4 C17 C18A -60.3(3) . . . . ?
Fe C4 C17 C18B -7.9(3) . . . . ?
Fe C4 C17 C19A 72.6(3) . . . . ?
Fe C4 C17 C19B 106.7(6) . . . . ?
Fe C4 C17 C20A -175.4(2) . . . . ?
Fe C4 C17 C20B -121.4(4) . . . . ?
Fe C6 C7 C8 61.52(12) . . . . ?
Fe C6 C10 C9 -59.56(12) . . . . ?
Fe C6 B C21 81.5(2) . . . . ?
Fe C6 B C30 -103.49(19) . . . . ?
Fe C7 C8 C9 58.69(12) . . . . ?
Fe C7 C8 C39 -130.82(18) . . . . ?
Fe C8 C9 C10 59.41(12) . . . . ?
Fe C8 C39 C40 175.04(15) . . . . ?
Fe C8 C39 C41 56.8(2) . . . . ?
Fe C8 C39 C42 -65.7(2) . . . . ?
Fe C9 C10 C6 59.88(12) . . . . ?
P C1 C2 Fe -128.64(15) . . . . ?
P C1 C2 C3 171.49(13) . . . . ?
P C1 C5 Fe 127.49(13) . . . . ?
P C1 C5 C4 -171.10(13) . . . . ?
C1 P C11 C12 75.73(15) . . . . ?
C1 P C11 C13 -162.60(14) . . . . ?
C1 P C14 C15 -71.5(2) . . . . ?
C1 P C14 C16 55.58(19) . . . . ?
C1 C2 C3 Fe 59.93(12) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C1 C5 Fe -59.39(11) . . . . ?
C2 C1 C5 C4 2.02(19) . . . . ?
C2 C3 C4 Fe 59.49(12) . . . . ?
C2 C3 C4 C5 1.7(2) . . . . ?
C2 C3 C4 C17 -167.15(17) . . . . ?
C3 C4 C5 Fe 58.24(12) . . . . ?
C3 C4 C5 C1 -2.3(2) . . . . ?
C3 C4 C17 C18A -156.7(3) . . . . ?
C3 C4 C17 C18B -104.2(3) . . . . ?
C3 C4 C17 C19A -23.8(3) . . . . ?
C3 C4 C17 C19B 10.4(6) . . . . ?
C3 C4 C17 C20A 88.2(2) . . . . ?
C3 C4 C17 C20B 142.2(4) . . . . ?
C5 C1 C2 Fe 58.95(12) . . . . ?
C5 C1 C2 C3 -0.92(19) . . . . ?
C5 C4 C17 C18A 36.7(3) . . . . ?
C5 C4 C17 C18B 89.1(3) . . . . ?
C5 C4 C17 C19A 169.6(3) . . . . ?
C5 C4 C17 C19B -156.3(6) . . . . ?
C5 C4 C17 C20A -78.4(3) . . . . ?
C5 C4 C17 C20B -24.4(5) . . . . ?
C6 C7 C8 Fe -61.38(12) . . . . ?
C6 C7 C8 C9 -2.7(2) . . . . ?
C6 C7 C8 C39 167.80(16) . . . . ?
C7 C6 C10 Fe 57.91(11) . . . . ?
C7 C6 C10 C9 -1.66(19) . . . . ?
C7 C6 B C21 -9.8(3) . . . . ?
C7 C6 B C30 165.28(16) . . . . ?
C7 C8 C9 Fe -57.81(12) . . . . ?
C7 C8 C9 C10 1.60(19) . . . . ?
C7 C8 C39 C40 -89.2(2) . . . . ?
C7 C8 C39 C41 152.58(18) . . . . ?
C7 C8 C39 C42 30.0(3) . . . . ?
C8 C9 C10 Fe -59.81(12) . . . . ?
C8 C9 C10 C6 0.07(19) . . . . ?
C9 C8 C39 C40 79.6(2) . . . . ?
C9 C8 C39 C41 -38.6(2) . . . . ?
C9 C8 C39 C42 -161.16(17) . . . . ?
C10 C6 C7 Fe -58.83(11) . . . . ?
C10 C6 C7 C8 2.69(19) . . . . ?
C10 C6 B C21 177.40(16) . . . . ?
C10 C6 B C30 -7.5(3) . . . . ?
C11 P C1 Fe -87.96(13) . . . . ?
C11 P C1 C2 10.58(18) . . . . ?
C11 P C1 C5 -178.10(14) . . . . ?
C11 P C14 C15 -176.1(2) . . . . ?
C11 P C14 C16 -49.03(19) . . . . ?
C14 P C1 Fe 169.11(13) . . . . ?
C14 P C1 C2 -92.35(17) . . . . ?
C14 P C1 C5 78.97(16) . . . . ?
C14 P C11 C12 177.19(15) . . . . ?
C14 P C11 C13 -61.14(16) . . . . ?
C17 C4 C5 Fe -133.13(19) . . . . ?
C17 C4 C5 C1 166.32(18) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C21 C26 C25 -4.6(3) . . . . ?
C22 C21 C26 C29 176.09(18) . . . . ?
C22 C21 B C6 54.7(2) . . . . ?
C22 C21 B C30 -120.36(19) . . . . ?
C22 C23 C24 C25 -2.7(3) . . . . ?
C22 C23 C24 C28 178.7(2) . . . . ?
C23 C24 C25 C26 2.9(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C24 C25 C26 C29 -179.9(2) . . . . ?
C26 C21 C22 C23 4.8(3) . . . . ?
C26 C21 C22 C27 -170.84(17) . . . . ?
C26 C21 B C6 -121.35(18) . . . . ?
C26 C21 B C30 63.6(2) . . . . ?
C27 C22 C23 C24 174.69(19) . . . . ?
C28 C24 C25 C26 -178.5(2) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
C31 C30 C35 C34 2.8(2) . . . . ?
C31 C30 C35 C38 -172.83(16) . . . . ?
C31 C30 B C6 -120.84(18) . . . . ?
C31 C30 B C21 54.0(2) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C31 C32 C33 C37 -179.94(18) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C30 -0.8(3) . . . . ?
C33 C34 C35 C38 175.13(17) . . . . ?
C35 C30 C31 C32 -3.0(3) . . . . ?
C35 C30 C31 C36 178.84(17) . . . . ?
C35 C30 B C6 55.7(2) . . . . ?
C35 C30 B C21 -129.42(18) . . . . ?
C36 C31 C32 C33 179.40(18) . . . . ?
C37 C33 C34 C35 179.78(18) . . . . ?
C39 C8 C9 Fe 131.41(17) . . . . ?
C39 C8 C9 C10 -169.18(16) . . . . ?
B C6 C7 Fe 126.94(17) . . . . ?
B C6 C7 C8 -171.54(16) . . . . ?
B C6 C10 Fe -128.07(18) . . . . ?
B C6 C10 C9 172.37(16) . . . . ?
B C21 C22 C23 -171.27(17) . . . . ?
B C21 C22 C27 13.0(3) . . . . ?
B C21 C26 C25 171.66(18) . . . . ?
B C21 C26 C29 -7.7(3) . . . . ?
B C30 C31 C32 173.85(16) . . . . ?
B C30 C31 C36 -4.4(3) . . . . ?
B C30 C35 C34 -173.84(16) . . . . ?
B C30 C35 C38 10.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1532854'
#Added by publCIF



_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF




_refine_ls_number_constraints    ?
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;

;

_chemical_formula_moiety         'C30 H34 Br Fe P'
_chemical_formula_sum            'C30 H34 Br Fe P'
_chemical_formula_weight         561.30
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   12.7346(4)
_cell_length_b                   9.1536(2)
_cell_length_c                   22.5599(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.1970(10)
_cell_angle_gamma                90
_cell_volume                     2629.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20529
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.6941
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18278
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5500
_reflns_number_total             5977
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+2.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.86868(11) 0.38118(16) 0.63922(6) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.81662(11) 0.39095(16) 0.58199(6) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.830300 0.462069 0.552471 0.018 Uiso 1 1 calc R . . . .
C3 C 0.74073(11) 0.27551(16) 0.57698(6) 0.0151(3) Uani 1 1 d . . . . .
C4 C 0.74576(11) 0.19471(16) 0.63134(7) 0.0157(3) Uani 1 1 d . . . . .
H4 H 0.704184 0.111899 0.640529 0.019 Uiso 1 1 calc R . . . .
C5 C 0.82319(11) 0.25899(16) 0.66916(7) 0.0152(3) Uani 1 1 d . . . . .
H5 H 0.841884 0.226477 0.707954 0.018 Uiso 1 1 calc R . . . .
C6 C 0.64469(12) 0.61164(16) 0.64479(7) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.56750(12) 0.50506(17) 0.63179(7) 0.0186(3) Uani 1 1 d . . . . .
H7 H 0.526678 0.496944 0.596216 0.022 Uiso 1 1 calc R . . . .
C8 C 0.56257(11) 0.41205(17) 0.68222(7) 0.0180(3) Uani 1 1 d . . . . .
H8 H 0.517543 0.329927 0.685872 0.022 Uiso 1 1 calc R . . . .
C9 C 0.63621(11) 0.46189(16) 0.72657(7) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.68765(11) 0.58731(16) 0.70286(7) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.740635 0.643934 0.722221 0.020 Uiso 1 1 calc R . . . .
C11 C 0.96789(11) 0.66615(17) 0.64116(7) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.95295(13) 0.78365(17) 0.67957(7) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.943752 0.765726 0.720610 0.025 Uiso 1 1 calc R . . . .
C13 C 0.95137(14) 0.92607(18) 0.65865(8) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.941789 1.004959 0.685358 0.031 Uiso 1 1 calc R . . . .
C14 C 0.96375(13) 0.95330(18) 0.59887(8) 0.0257(4) Uani 1 1 d . . . . .
H14 H 0.960993 1.050627 0.584301 0.031 Uiso 1 1 calc R . . . .
C15 C 0.98019(13) 0.83801(19) 0.56033(8) 0.0246(3) Uani 1 1 d . . . . .
H15 H 0.989495 0.856798 0.519361 0.030 Uiso 1 1 calc R . . . .
C16 C 0.98316(12) 0.69505(18) 0.58117(7) 0.0210(3) Uani 1 1 d . . . . .
H16 H 0.995618 0.616870 0.554527 0.025 Uiso 1 1 calc R . . . .
C17 C 1.09002(11) 0.40790(16) 0.64133(7) 0.0180(3) Uani 1 1 d . . . . .
C18 C 1.18470(13) 0.4249(2) 0.67288(9) 0.0283(4) Uani 1 1 d . . . . .
H18 H 1.185318 0.472757 0.710256 0.034 Uiso 1 1 calc R . . . .
C19 C 1.27788(14) 0.3727(2) 0.65017(10) 0.0373(5) Uani 1 1 d . . . . .
H19 H 1.341901 0.386379 0.671842 0.045 Uiso 1 1 calc R . . . .
C20 C 1.27828(13) 0.3012(2) 0.59637(10) 0.0333(4) Uani 1 1 d . . . . .
H20 H 1.342223 0.265121 0.581098 0.040 Uiso 1 1 calc R . . . .
C21 C 1.18492(14) 0.2823(2) 0.56476(9) 0.0300(4) Uani 1 1 d . . . . .
H21 H 1.184778 0.232873 0.527735 0.036 Uiso 1 1 calc R . . . .
C22 C 1.09132(12) 0.33549(18) 0.58702(8) 0.0228(3) Uani 1 1 d . . . . .
H22 H 1.027643 0.322302 0.564978 0.027 Uiso 1 1 calc R . . . .
C23 C 0.67551(12) 0.23287(17) 0.52252(7) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.56670(13) 0.1774(2) 0.53985(8) 0.0259(4) Uani 1 1 d . . . . .
H24A H 0.526335 0.150686 0.504006 0.039 Uiso 1 1 calc R . . . .
H24B H 0.574639 0.091544 0.565510 0.039 Uiso 1 1 calc R . . . .
H24C H 0.529609 0.254490 0.561095 0.039 Uiso 1 1 calc R . . . .
C25 C 0.66394(15) 0.3614(2) 0.47951(8) 0.0285(4) Uani 1 1 d . . . . .
H25A H 0.621666 0.331249 0.444832 0.043 Uiso 1 1 calc R . . . .
H25B H 0.629164 0.442848 0.499362 0.043 Uiso 1 1 calc R . . . .
H25C H 0.733570 0.392525 0.466780 0.043 Uiso 1 1 calc R . . . .
C26 C 0.73397(13) 0.10754(19) 0.49184(7) 0.0250(3) Uani 1 1 d . . . . .
H26A H 0.694118 0.076920 0.456347 0.038 Uiso 1 1 calc R . . . .
H26B H 0.803788 0.141167 0.480482 0.038 Uiso 1 1 calc R . . . .
H26C H 0.741223 0.024758 0.519171 0.038 Uiso 1 1 calc R . . . .
C27 C 0.64853(13) 0.40152(19) 0.78900(7) 0.0218(3) Uani 1 1 d . . . . .
C28 C 0.62731(15) 0.2365(2) 0.78968(8) 0.0300(4) Uani 1 1 d . . . . .
H28A H 0.635630 0.199533 0.830284 0.045 Uiso 1 1 calc R . . . .
H28B H 0.555517 0.217598 0.775171 0.045 Uiso 1 1 calc R . . . .
H28C H 0.677236 0.186886 0.764033 0.045 Uiso 1 1 calc R . . . .
C29 C 0.75867(13) 0.4328(2) 0.81477(7) 0.0285(4) Uani 1 1 d . . . . .
H29A H 0.764583 0.392775 0.854997 0.043 Uiso 1 1 calc R . . . .
H29B H 0.811345 0.386939 0.789746 0.043 Uiso 1 1 calc R . . . .
H29C H 0.770448 0.538525 0.816029 0.043 Uiso 1 1 calc R . . . .
P P 0.97262(3) 0.48485(4) 0.67571(2) 0.01515(8) Uani 1 1 d . . . . .
Fe Fe 0.71034(2) 0.40981(2) 0.64862(2) 0.01253(5) Uani 1 1 d . . . . .
Br Br 0.67967(2) 0.76908(2) 0.59473(2) 0.02719(5) Uani 1 1 d . . . . .
C30 C 0.56612(14) 0.4782(2) 0.82729(8) 0.0307(4) Uani 1 1 d . . . . .
H30A H 0.571793 0.441805 0.868080 0.046 Uiso 1 1 calc R . . . .
H30B H 0.578580 0.583880 0.826998 0.046 Uiso 1 1 calc R . . . .
H30C H 0.495623 0.457767 0.811126 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.442(2) . ?
C1 C5 1.435(2) . ?
C1 P 1.8124(15) . ?
C1 Fe 2.0488(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.435(2) . ?
C2 Fe 2.0509(14) . ?
C3 C4 1.432(2) . ?
C3 C23 1.520(2) . ?
C3 Fe 2.0734(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(2) . ?
C4 Fe 2.0590(15) . ?
C5 H5 0.9500 . ?
C5 Fe 2.0392(14) . ?
C6 C7 1.411(2) . ?
C6 C10 1.427(2) . ?
C6 Fe 2.0289(14) . ?
C6 Br 1.8899(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(2) . ?
C7 Fe 2.0455(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.432(2) . ?
C8 Fe 2.0435(14) . ?
C9 C10 1.431(2) . ?
C9 C27 1.518(2) . ?
C9 Fe 2.0689(15) . ?
C10 H10 0.9500 . ?
C10 Fe 2.0580(15) . ?
C11 C12 1.397(2) . ?
C11 C16 1.397(2) . ?
C11 P 1.8340(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(2) . ?
C17 C22 1.393(2) . ?
C17 P 1.8389(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.534(2) . ?
C23 C25 1.531(2) . ?
C23 C26 1.540(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(2) . ?
C27 C29 1.534(2) . ?
C27 C30 1.542(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P 133.79(11) . . ?
C2 C1 Fe 69.49(8) . . ?
C5 C1 C2 106.69(12) . . ?
C5 C1 P 119.51(11) . . ?
C5 C1 Fe 69.09(8) . . ?
P C1 Fe 126.66(8) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 Fe 69.33(8) . . ?
C3 C2 C1 108.73(13) . . ?
C3 C2 H2 125.6 . . ?
C3 C2 Fe 70.49(8) . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C23 127.49(13) . . ?
C2 C3 Fe 68.80(8) . . ?
C4 C3 C2 107.15(13) . . ?
C4 C3 C23 125.00(13) . . ?
C4 C3 Fe 69.18(8) . . ?
C23 C3 Fe 132.43(10) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 Fe 70.26(8) . . ?
C5 C4 C3 108.60(13) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Fe 69.01(8) . . ?
Fe C4 H4 126.6 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 Fe 69.81(8) . . ?
C4 C5 C1 108.83(13) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 Fe 70.51(8) . . ?
Fe C5 H5 125.7 . . ?
C7 C6 C10 109.56(13) . . ?
C7 C6 Fe 70.36(8) . . ?
C7 C6 Br 125.09(12) . . ?
C10 C6 Fe 70.67(8) . . ?
C10 C6 Br 125.25(12) . . ?
Br C6 Fe 128.16(8) . . ?
C6 C7 H7 126.6 . . ?
C6 C7 C8 106.84(13) . . ?
C6 C7 Fe 69.10(8) . . ?
C8 C7 H7 126.6 . . ?
C8 C7 Fe 69.55(8) . . ?
Fe C7 H7 126.3 . . ?
C7 C8 H8 125.4 . . ?
C7 C8 C9 109.19(14) . . ?
C7 C8 Fe 69.70(8) . . ?
C9 C8 H8 125.4 . . ?
C9 C8 Fe 70.58(8) . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C27 125.87(14) . . ?
C8 C9 Fe 68.68(8) . . ?
C10 C9 C8 107.02(13) . . ?
C10 C9 C27 126.84(14) . . ?
C10 C9 Fe 69.30(8) . . ?
C27 C9 Fe 131.65(10) . . ?
C6 C10 C9 107.39(13) . . ?
C6 C10 H10 126.3 . . ?
C6 C10 Fe 68.48(8) . . ?
C9 C10 H10 126.3 . . ?
C9 C10 Fe 70.12(8) . . ?
Fe C10 H10 126.7 . . ?
C12 C11 P 115.90(12) . . ?
C16 C11 C12 118.61(15) . . ?
C16 C11 P 125.41(12) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.94(15) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.00(16) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.74(16) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.52(15) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.16(15) . . ?
C15 C16 H16 119.9 . . ?
C18 C17 P 116.31(13) . . ?
C22 C17 C18 118.39(15) . . ?
C22 C17 P 125.29(12) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.64(18) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.49(17) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.58(17) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.24(18) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.65(16) . . ?
C21 C22 H22 119.7 . . ?
C3 C23 C24 111.12(13) . . ?
C3 C23 C25 111.03(13) . . ?
C3 C23 C26 107.07(12) . . ?
C24 C23 C26 108.40(13) . . ?
C25 C23 C24 109.91(14) . . ?
C25 C23 C26 109.20(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C27 C28 110.66(14) . . ?
C9 C27 C29 111.09(13) . . ?
C9 C27 C30 107.19(13) . . ?
C28 C27 C30 108.69(14) . . ?
C29 C27 C28 109.84(14) . . ?
C29 C27 C30 109.29(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 P C11 105.28(7) . . ?
C1 P C17 101.56(7) . . ?
C11 P C17 100.79(7) . . ?
C1 Fe C2 41.18(6) . . ?
C1 Fe C3 69.10(6) . . ?
C1 Fe C4 68.78(6) . . ?
C1 Fe C9 125.80(6) . . ?
C1 Fe C10 108.25(6) . . ?
C2 Fe C3 40.71(6) . . ?
C2 Fe C4 68.30(6) . . ?
C2 Fe C9 164.20(6) . . ?
C2 Fe C10 127.25(6) . . ?
C4 Fe C3 40.56(6) . . ?
C4 Fe C9 119.14(6) . . ?
C5 Fe C1 41.10(6) . . ?
C5 Fe C2 68.70(6) . . ?
C5 Fe C3 68.50(6) . . ?
C5 Fe C4 40.49(6) . . ?
C5 Fe C7 161.90(6) . . ?
C5 Fe C8 124.93(6) . . ?
C5 Fe C9 107.15(6) . . ?
C5 Fe C10 120.43(6) . . ?
C6 Fe C1 121.17(6) . . ?
C6 Fe C2 108.85(6) . . ?
C6 Fe C3 126.16(6) . . ?
C6 Fe C4 162.63(6) . . ?
C6 Fe C5 156.06(6) . . ?
C6 Fe C7 40.53(6) . . ?
C6 Fe C8 67.97(6) . . ?
C6 Fe C9 68.38(6) . . ?
C6 Fe C10 40.85(6) . . ?
C7 Fe C1 155.32(6) . . ?
C7 Fe C2 119.85(6) . . ?
C7 Fe C3 106.73(6) . . ?
C7 Fe C4 124.75(6) . . ?
C7 Fe C9 68.89(6) . . ?
C7 Fe C10 68.81(6) . . ?
C8 Fe C1 162.87(6) . . ?
C8 Fe C2 154.11(6) . . ?
C8 Fe C3 118.91(6) . . ?
C8 Fe C4 106.67(6) . . ?
C8 Fe C7 40.74(6) . . ?
C8 Fe C9 40.74(6) . . ?
C8 Fe C10 68.27(6) . . ?
C9 Fe C3 153.52(6) . . ?
C10 Fe C3 164.22(6) . . ?
C10 Fe C4 154.36(6) . . ?
C10 Fe C9 40.58(6) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 1532861'

_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 B Fe P, C5 H12'
_chemical_formula_sum            'C59 H80 B Fe P'
_chemical_formula_weight         886.86
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3703(13)
_cell_length_b                   12.9284(14)
_cell_length_c                   18.9441(17)
_cell_angle_alpha                76.777(3)
_cell_angle_beta                 74.113(3)
_cell_angle_gamma                85.477(4)
_cell_volume                     2607.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8227
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.8904.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40154
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   ?
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7768
_reflns_number_total             11591
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, V8.34A,2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, V8.34A,2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+4.7014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C57(H57a,H57b), C56(H56a,H56b), C58(H58a,H58b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C15(H15),
 C22(H22), C24(H24), C35(H35), C37(H37), C44(H44), C46(H46)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C26(H26a,H26b,
 H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,
 H31b,H31c), C32(H32a,H32b,H32c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c),
 C41(H41a,H41b,H41c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,
 H50c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C59(H59a,
 H59b,H59c), C55(H55a,H55b,H55c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe Fe 0.60047(5) 0.61505(4) 0.63140(3) 0.01413(14) Uani 1 1 d . . . . .
P P 0.58948(8) 0.71545(7) 0.78612(5) 0.0150(2) Uani 1 1 d . . . . .
C1 C 0.6498(3) 0.7198(3) 0.68572(19) 0.0157(7) Uani 1 1 d . . . . .
C2 C 0.5862(3) 0.7740(3) 0.63150(19) 0.0170(7) Uani 1 1 d . . . . .
H2 H 0.5115 0.8131 0.6424 0.020 Uiso 1 1 calc R . . . .
C3 C 0.6532(3) 0.7595(3) 0.55865(19) 0.0176(7) Uani 1 1 d . . . . .
C4 C 0.7574(3) 0.6943(3) 0.56846(19) 0.0180(7) Uani 1 1 d . . . . .
H4 H 0.8187 0.6715 0.5295 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7541(3) 0.6690(3) 0.64632(18) 0.0149(7) Uani 1 1 d . . . . .
H5 H 0.8120 0.6256 0.6681 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4362(3) 0.5337(3) 0.68115(19) 0.0152(7) Uani 1 1 d . . . . .
C7 C 0.4684(3) 0.5538(3) 0.60030(19) 0.0162(7) Uani 1 1 d . . . . .
H7 H 0.4211 0.5949 0.5693 0.019 Uiso 1 1 calc R . . . .
C8 C 0.5812(3) 0.5027(3) 0.57444(19) 0.0155(7) Uani 1 1 d . . . . .
H8 H 0.6202 0.5017 0.5234 0.019 Uiso 1 1 calc R . . . .
C9 C 0.6273(3) 0.4530(3) 0.63705(19) 0.0152(7) Uani 1 1 d . . . . .
C10 C 0.5379(3) 0.4727(3) 0.70234(19) 0.0166(7) Uani 1 1 d . . . . .
H10 H 0.5444 0.4491 0.7525 0.020 Uiso 1 1 calc R . . . .
C11 C 0.6272(3) 0.8396(3) 0.80757(19) 0.0177(7) Uani 1 1 d . . . . .
C12 C 0.5876(3) 0.8416(3) 0.8846(2) 0.0205(8) Uani 1 1 d . . . . .
C13 C 0.5998(4) 0.9322(3) 0.9093(2) 0.0260(9) Uani 1 1 d . . . . .
H13 H 0.5754 0.9303 0.9617 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6465(4) 1.0254(3) 0.8600(2) 0.0294(9) Uani 1 1 d . . . . .
C15 C 0.6836(4) 1.0243(3) 0.7841(2) 0.0274(9) Uani 1 1 d . . . . .
H15 H 0.7156 1.0874 0.7493 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6761(3) 0.9341(3) 0.7564(2) 0.0211(8) Uani 1 1 d . . . . .
C17 C 0.5309(4) 0.7453(3) 0.9436(2) 0.0266(9) Uani 1 1 d . . . . .
H17A H 0.4622 0.7211 0.9300 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.5015 0.7647 0.9926 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.5925 0.6881 0.9462 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.6560(5) 1.1247(4) 0.8873(3) 0.0478(14) Uani 1 1 d . . . . .
H18A H 0.5910 1.1754 0.8766 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.7358 1.1569 0.8614 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.6473 1.1062 0.9416 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.7221(4) 0.9468(3) 0.6723(2) 0.0298(9) Uani 1 1 d . . . . .
H19A H 0.7733 0.8851 0.6608 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.7704 1.0115 0.6510 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.6524 0.9521 0.6505 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.6904(3) 0.6118(3) 0.82488(18) 0.0141(7) Uani 1 1 d . . . . .
C21 C 0.6351(3) 0.5149(3) 0.86869(18) 0.0153(7) Uani 1 1 d . . . . .
C22 C 0.7089(3) 0.4297(3) 0.89214(19) 0.0186(7) Uani 1 1 d . . . . .
H22 H 0.6714 0.3648 0.9208 0.022 Uiso 1 1 calc R . . . .
C23 C 0.8346(3) 0.4366(3) 0.8752(2) 0.0200(7) Uani 1 1 d . . . . .
C24 C 0.8875(3) 0.5336(3) 0.8357(2) 0.0184(7) Uani 1 1 d . . . . .
H24 H 0.9736 0.5400 0.8250 0.022 Uiso 1 1 calc R . . . .
C25 C 0.8181(3) 0.6220(3) 0.81146(18) 0.0158(7) Uani 1 1 d . . . . .
C26 C 0.4981(3) 0.4997(3) 0.89255(19) 0.0184(7) Uani 1 1 d . . . . .
H26A H 0.4631 0.5228 0.9399 0.028 Uiso 1 1 calc GR . . . .
H26B H 0.4806 0.4244 0.8996 0.028 Uiso 1 1 calc GR . . . .
H26C H 0.4618 0.5420 0.8536 0.028 Uiso 1 1 calc GR . . . .
C27 C 0.9126(4) 0.3410(3) 0.8971(2) 0.0296(9) Uani 1 1 d . . . . .
H27A H 0.8770 0.3059 0.9496 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.9955 0.3639 0.8913 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.9159 0.2911 0.8646 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.8842(3) 0.7243(3) 0.77194(19) 0.0179(7) Uani 1 1 d . . . . .
H28A H 0.8631 0.7518 0.7242 0.027 Uiso 1 1 calc GR . . . .
H28B H 0.9727 0.7110 0.7622 0.027 Uiso 1 1 calc GR . . . .
H28C H 0.8599 0.7765 0.8038 0.027 Uiso 1 1 calc GR . . . .
C29 C 0.6260(4) 0.8139(3) 0.4848(2) 0.0209(8) Uani 1 1 d . . . . .
C30 C 0.7083(4) 0.9112(3) 0.4529(2) 0.0278(9) Uani 1 1 d . . . . .
H30A H 0.6912 0.9573 0.4891 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.6920 0.9505 0.4057 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.7942 0.8879 0.4434 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.4919(4) 0.8499(3) 0.4966(2) 0.0284(9) Uani 1 1 d . . . . .
H31A H 0.4392 0.7885 0.5212 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.4762 0.8819 0.4478 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.4744 0.9024 0.5282 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.6568(4) 0.7416(3) 0.4281(2) 0.0292(9) Uani 1 1 d . . . . .
H32A H 0.7427 0.7184 0.4205 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.6433 0.7809 0.3802 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.6042 0.6794 0.4475 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.2612(3) 0.4732(3) 0.81048(19) 0.0170(7) Uani 1 1 d . . . . .
C34 C 0.2042(3) 0.5103(3) 0.8769(2) 0.0189(7) Uani 1 1 d . . . . .
C35 C 0.1738(3) 0.4397(3) 0.9468(2) 0.0224(8) Uani 1 1 d . . . . .
H35 H 0.1373 0.4668 0.9905 0.027 Uiso 1 1 calc R . . . .
C36 C 0.1953(3) 0.3316(3) 0.9541(2) 0.0219(8) Uani 1 1 d . . . . .
C37 C 0.2488(3) 0.2938(3) 0.8894(2) 0.0215(8) Uani 1 1 d . . . . .
H37 H 0.2634 0.2195 0.8934 0.026 Uiso 1 1 calc R . . . .
C38 C 0.2817(3) 0.3619(3) 0.81865(19) 0.0178(7) Uani 1 1 d . . . . .
C39 C 0.1791(4) 0.6269(3) 0.8762(2) 0.0262(8) Uani 1 1 d . . . . .
H39A H 0.2567 0.6633 0.8645 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.1288 0.6351 0.9257 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.1356 0.6579 0.8380 0.039 Uiso 1 1 calc GR . . . .
C40 C 0.1566(4) 0.2560(3) 1.0296(2) 0.0333(10) Uani 1 1 d . . . . .
H40A H 0.0697 0.2401 1.0407 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.1697 0.2887 1.0686 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.2052 0.1900 1.0286 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.3320(4) 0.3062(3) 0.7540(2) 0.0244(8) Uani 1 1 d . . . . .
H41A H 0.4044 0.2635 0.7617 0.037 Uiso 1 1 calc GR . . . .
H41B H 0.3546 0.3593 0.7067 0.037 Uiso 1 1 calc GR . . . .
H41C H 0.2696 0.2598 0.7518 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.2214(3) 0.6365(3) 0.69020(19) 0.0178(7) Uani 1 1 d . . . . .
C43 C 0.1485(3) 0.5952(3) 0.6533(2) 0.0199(7) Uani 1 1 d . . . . .
C44 C 0.0893(3) 0.6651(3) 0.6051(2) 0.0234(8) Uani 1 1 d . . . . .
H44 H 0.0419 0.6365 0.5801 0.028 Uiso 1 1 calc R . . . .
C45 C 0.0977(3) 0.7746(3) 0.5927(2) 0.0240(8) Uani 1 1 d . . . . .
C46 C 0.1641(3) 0.8139(3) 0.6316(2) 0.0255(8) Uani 1 1 d . . . . .
H46 H 0.1685 0.8886 0.6252 0.031 Uiso 1 1 calc R . . . .
C47 C 0.2253(3) 0.7470(3) 0.6801(2) 0.0205(8) Uani 1 1 d . . . . .
C48 C 0.1363(4) 0.4777(3) 0.6624(2) 0.0266(8) Uani 1 1 d . . . . .
H48A H 0.2145 0.4476 0.6378 0.040 Uiso 1 1 calc GR . . . .
H48B H 0.0730 0.4650 0.6393 0.040 Uiso 1 1 calc GR . . . .
H48C H 0.1134 0.4439 0.7160 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.0370(4) 0.8485(3) 0.5383(2) 0.0346(10) Uani 1 1 d . . . . .
H49A H 0.0125 0.9149 0.5555 0.052 Uiso 1 1 calc GR . . . .
H49B H -0.0355 0.8146 0.5358 0.052 Uiso 1 1 calc GR . . . .
H49C H 0.0945 0.8639 0.4883 0.052 Uiso 1 1 calc GR . . . .
C50 C 0.2889(3) 0.8004(3) 0.7221(2) 0.0245(8) Uani 1 1 d . . . . .
H50A H 0.2292 0.8169 0.7665 0.037 Uiso 1 1 calc GR . . . .
H50B H 0.3259 0.8662 0.6893 0.037 Uiso 1 1 calc GR . . . .
H50C H 0.3527 0.7527 0.7379 0.037 Uiso 1 1 calc GR . . . .
C51 C 0.7393(3) 0.3807(3) 0.6351(2) 0.0199(7) Uani 1 1 d . . . . .
C52 C 0.8503(3) 0.4303(3) 0.5728(2) 0.0240(8) Uani 1 1 d . . . . .
H52A H 0.8276 0.4526 0.5252 0.036 Uiso 1 1 calc GR . . . .
H52B H 0.9173 0.3777 0.5675 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.8767 0.4921 0.5859 0.036 Uiso 1 1 calc GR . . . .
C53 C 0.7093(4) 0.2772(3) 0.6183(2) 0.0269(9) Uani 1 1 d . . . . .
H53A H 0.6358 0.2467 0.6560 0.040 Uiso 1 1 calc GR . . . .
H53B H 0.7781 0.2268 0.6198 0.040 Uiso 1 1 calc GR . . . .
H53C H 0.6949 0.2917 0.5682 0.040 Uiso 1 1 calc GR . . . .
C54 C 0.7719(4) 0.3582(3) 0.7106(2) 0.0288(9) Uani 1 1 d . . . . .
H54A H 0.7859 0.4255 0.7224 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.8463 0.3137 0.7075 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.7045 0.3211 0.7503 0.043 Uiso 1 1 calc GR . . . .
B B 0.3066(4) 0.5522(3) 0.7308(2) 0.0169(8) Uani 1 1 d . . . . .
C59 C 0.2435(15) -0.0622(10) 0.9246(10) 0.217(9) Uani 1 1 d . . . A 1
H59A H 0.3089 -0.0347 0.8798 0.325 Uiso 1 1 calc GR . . A .
H59B H 0.2647 -0.1348 0.9475 0.325 Uiso 1 1 calc GR . . A .
H59C H 0.2334 -0.0167 0.9608 0.325 Uiso 1 1 calc GR . . A .
C57 C 0.1175(9) 0.0237(6) 0.8393(5) 0.101(3) Uani 1 1 d . . . A 1
H57A H 0.1083 0.0910 0.8569 0.121 Uiso 1 1 calc R . . A .
H57B H 0.1964 0.0270 0.8003 0.121 Uiso 1 1 calc R . . A .
C56 C 0.0226(9) 0.0236(8) 0.8023(6) 0.114(3) Uani 1 1 d . . . A 1
H56A H -0.0571 0.0256 0.8399 0.137 Uiso 1 1 calc R . . A .
H56B H 0.0281 -0.0450 0.7866 0.137 Uiso 1 1 calc R . . A .
C58 C 0.1297(9) -0.0630(7) 0.9036(6) 0.105(3) Uani 1 1 d . . . A 1
H58A H 0.0604 -0.0573 0.9476 0.127 Uiso 1 1 calc R . . A .
H58B H 0.1236 -0.1320 0.8908 0.127 Uiso 1 1 calc R . . A .
C55 C 0.0211(8) 0.1095(9) 0.7359(5) 0.126(4) Uani 1 1 d . . . A 1
H55A H 0.1019 0.1141 0.7000 0.189 Uiso 1 1 calc GR . . A .
H55B H 0.0003 0.1772 0.7518 0.189 Uiso 1 1 calc GR . . A .
H55C H -0.0401 0.0943 0.7121 0.189 Uiso 1 1 calc GR . . 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.069(3) . ?
Fe C2 2.049(3) . ?
Fe C3 2.072(3) . ?
Fe C4 2.054(3) . ?
Fe C5 2.043(3) . ?
Fe C6 2.091(3) . ?
Fe C7 2.029(3) . ?
Fe C8 2.054(3) . ?
Fe C9 2.075(3) . ?
Fe C10 2.061(3) . ?
P C1 1.826(3) . ?
P C11 1.851(4) . ?
P C20 1.850(3) . ?
C1 C2 1.438(5) . ?
C1 C5 1.419(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.428(5) . ?
C3 C4 1.428(5) . ?
C3 C29 1.516(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(5) . ?
C6 C10 1.443(5) . ?
C6 B 1.551(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.411(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(5) . ?
C9 C10 1.429(5) . ?
C9 C51 1.517(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(5) . ?
C11 C16 1.418(5) . ?
C12 C13 1.387(5) . ?
C12 C17 1.520(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 C15 1.386(5) . ?
C14 C18 1.512(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(5) . ?
C16 C19 1.508(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.420(5) . ?
C20 C25 1.415(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.514(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 C24 1.392(5) . ?
C23 C27 1.510(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(5) . ?
C25 C28 1.507(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.533(5) . ?
C29 C31 1.530(6) . ?
C29 C32 1.533(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.419(5) . ?
C33 C38 1.419(5) . ?
C33 B 1.594(5) . ?
C34 C35 1.397(5) . ?
C34 C39 1.509(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 C37 1.390(5) . ?
C36 C40 1.511(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(5) . ?
C38 C41 1.517(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.421(5) . ?
C42 C47 1.399(5) . ?
C42 B 1.605(5) . ?
C43 C44 1.402(5) . ?
C43 C48 1.502(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 C46 1.380(6) . ?
C45 C49 1.513(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(5) . ?
C47 C50 1.510(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.538(5) . ?
C51 C53 1.528(5) . ?
C51 C54 1.533(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C58 1.456(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.439(11) . ?
C57 C58 1.484(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.478(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe C3 68.60(13) . . ?
C1 Fe C6 118.80(13) . . ?
C1 Fe C9 133.82(14) . . ?
C2 Fe C1 40.87(13) . . ?
C2 Fe C3 40.55(13) . . ?
C2 Fe C4 67.91(14) . . ?
C2 Fe C6 114.03(14) . . ?
C2 Fe C8 144.53(14) . . ?
C2 Fe C9 174.53(14) . . ?
C2 Fe C10 138.92(14) . . ?
C3 Fe C6 135.94(14) . . ?
C3 Fe C9 140.59(14) . . ?
C4 Fe C1 68.06(14) . . ?
C4 Fe C3 40.49(14) . . ?
C4 Fe C6 172.00(14) . . ?
C4 Fe C9 109.89(14) . . ?
C4 Fe C10 142.70(14) . . ?
C5 Fe C1 40.37(13) . . ?
C5 Fe C2 68.33(14) . . ?
C5 Fe C3 68.67(13) . . ?
C5 Fe C4 40.76(14) . . ?
C5 Fe C6 147.15(13) . . ?
C5 Fe C8 130.29(14) . . ?
C5 Fe C9 106.63(14) . . ?
C5 Fe C10 114.65(13) . . ?
C7 Fe C1 149.04(14) . . ?
C7 Fe C2 116.73(14) . . ?
C7 Fe C3 108.87(14) . . ?
C7 Fe C4 131.12(14) . . ?
C7 Fe C5 169.78(14) . . ?
C7 Fe C6 40.88(13) . . ?
C7 Fe C8 40.43(14) . . ?
C7 Fe C9 68.59(14) . . ?
C7 Fe C10 68.04(14) . . ?
C8 Fe C1 170.53(14) . . ?
C8 Fe C3 111.43(13) . . ?
C8 Fe C4 105.49(14) . . ?
C8 Fe C6 68.23(13) . . ?
C8 Fe C9 40.41(13) . . ?
C8 Fe C10 67.39(14) . . ?
C9 Fe C6 68.88(13) . . ?
C10 Fe C1 113.14(13) . . ?
C10 Fe C3 176.55(14) . . ?
C10 Fe C6 40.67(13) . . ?
C10 Fe C9 40.43(13) . . ?
C1 P C11 109.72(15) . . ?
C1 P C20 100.57(15) . . ?
C20 P C11 105.27(16) . . ?
P C1 Fe 123.71(17) . . ?
C2 C1 Fe 68.83(19) . . ?
C2 C1 P 122.2(3) . . ?
C5 C1 Fe 68.84(19) . . ?
C5 C1 P 130.5(3) . . ?
C5 C1 C2 107.1(3) . . ?
Fe C2 H2 125.2 . . ?
C1 C2 Fe 70.30(19) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Fe 70.60(19) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 H2 125.5 . . ?
C2 C3 Fe 68.85(19) . . ?
C2 C3 C29 126.0(3) . . ?
C4 C3 Fe 69.07(19) . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 C29 127.0(3) . . ?
C29 C3 Fe 132.2(2) . . ?
Fe C4 H4 126.3 . . ?
C3 C4 Fe 70.4(2) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Fe 69.20(19) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 H4 125.6 . . ?
Fe C5 H5 124.9 . . ?
C1 C5 Fe 70.8(2) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Fe 70.04(19) . . ?
C4 C5 H5 125.8 . . ?
C7 C6 Fe 67.22(19) . . ?
C7 C6 C10 105.1(3) . . ?
C7 C6 B 124.3(3) . . ?
C10 C6 Fe 68.55(19) . . ?
C10 C6 B 129.2(3) . . ?
B C6 Fe 138.8(2) . . ?
Fe C7 H7 123.6 . . ?
C6 C7 Fe 71.90(19) . . ?
C6 C7 H7 125.4 . . ?
C8 C7 Fe 70.74(19) . . ?
C8 C7 C6 109.3(3) . . ?
C8 C7 H7 125.4 . . ?
Fe C8 H8 126.8 . . ?
C7 C8 Fe 68.83(19) . . ?
C7 C8 H8 125.4 . . ?
C7 C8 C9 109.2(3) . . ?
C9 C8 Fe 70.60(19) . . ?
C9 C8 H8 125.4 . . ?
C8 C9 Fe 68.98(18) . . ?
C8 C9 C10 106.1(3) . . ?
C8 C9 C51 126.4(3) . . ?
C10 C9 Fe 69.27(18) . . ?
C10 C9 C51 126.9(3) . . ?
C51 C9 Fe 132.8(2) . . ?
Fe C10 H10 125.6 . . ?
C6 C10 Fe 70.78(19) . . ?
C6 C10 H10 124.9 . . ?
C9 C10 Fe 70.30(18) . . ?
C9 C10 C6 110.2(3) . . ?
C9 C10 H10 124.9 . . ?
C12 C11 P 113.6(2) . . ?
C12 C11 C16 117.8(3) . . ?
C16 C11 P 128.2(3) . . ?
C11 C12 C17 121.8(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 C17 117.4(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C18 121.7(4) . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C18 121.1(4) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.9(4) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C19 125.1(3) . . ?
C15 C16 C11 119.2(3) . . ?
C15 C16 C19 115.7(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P 116.9(3) . . ?
C25 C20 P 124.3(3) . . ?
C25 C20 C21 118.8(3) . . ?
C20 C21 C26 122.9(3) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 C26 117.9(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C27 121.0(3) . . ?
C24 C23 C27 120.9(3) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C28 123.2(3) . . ?
C24 C25 C20 119.1(3) . . ?
C24 C25 C28 117.7(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C29 C30 106.4(3) . . ?
C3 C29 C31 111.3(3) . . ?
C3 C29 C32 111.8(3) . . ?
C31 C29 C30 109.5(3) . . ?
C31 C29 C32 109.3(3) . . ?
C32 C29 C30 108.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 B 122.1(3) . . ?
C38 C33 C34 116.8(3) . . ?
C38 C33 B 121.0(3) . . ?
C33 C34 C39 122.2(3) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 C39 117.0(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 118.1(3) . . ?
C35 C36 C40 121.1(3) . . ?
C37 C36 C40 120.7(4) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.7(3) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C41 124.7(3) . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 C41 114.5(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 B 116.2(3) . . ?
C47 C42 C43 117.9(3) . . ?
C47 C42 B 125.3(3) . . ?
C42 C43 C48 121.6(3) . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 C48 118.7(3) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(4) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C49 121.3(4) . . ?
C46 C45 C44 117.7(3) . . ?
C46 C45 C49 121.0(4) . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.1(4) . . ?
C47 C46 H46 118.9 . . ?
C42 C47 C46 120.4(3) . . ?
C42 C47 C50 123.0(3) . . ?
C46 C47 C50 116.6(3) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C9 C51 C52 111.2(3) . . ?
C9 C51 C53 107.4(3) . . ?
C9 C51 C54 110.8(3) . . ?
C53 C51 C52 108.5(3) . . ?
C53 C51 C54 110.2(3) . . ?
C54 C51 C52 108.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C6 B C33 118.1(3) . . ?
C6 B C42 115.6(3) . . ?
C33 B C42 125.3(3) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H57A C57 H57B 106.7 . . ?
C56 C57 H57A 107.0 . . ?
C56 C57 H57B 107.0 . . ?
C56 C57 C58 121.4(8) . . ?
C58 C57 H57A 107.0 . . ?
C58 C57 H57B 107.0 . . ?
C57 C56 H56A 107.8 . . ?
C57 C56 H56B 107.8 . . ?
C57 C56 C55 118.0(9) . . ?
H56A C56 H56B 107.1 . . ?
C55 C56 H56A 107.8 . . ?
C55 C56 H56B 107.8 . . ?
C59 C58 C57 114.3(9) . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe C1 C2 C3 -60.2(2) . . . . ?
Fe C1 C5 C4 60.2(2) . . . . ?
Fe C2 C3 C4 -58.9(2) . . . . ?
Fe C2 C3 C29 127.5(3) . . . . ?
Fe C3 C4 C5 -58.7(2) . . . . ?
Fe C3 C29 C30 -171.3(3) . . . . ?
Fe C3 C29 C31 69.5(4) . . . . ?
Fe C3 C29 C32 -53.1(5) . . . . ?
Fe C4 C5 C1 -60.7(2) . . . . ?
Fe C6 C7 C8 61.2(2) . . . . ?
Fe C6 C10 C9 -59.4(2) . . . . ?
Fe C6 B C33 -120.5(4) . . . . ?
Fe C6 B C42 70.4(5) . . . . ?
Fe C7 C8 C9 59.2(2) . . . . ?
Fe C8 C9 C10 59.6(2) . . . . ?
Fe C8 C9 C51 -128.5(3) . . . . ?
Fe C9 C10 C6 59.7(2) . . . . ?
Fe C9 C51 C52 -45.0(4) . . . . ?
Fe C9 C51 C53 -163.5(3) . . . . ?
Fe C9 C51 C54 76.0(4) . . . . ?
P C1 C2 Fe -117.4(2) . . . . ?
P C1 C2 C3 -177.6(2) . . . . ?
P C1 C5 Fe 116.9(3) . . . . ?
P C1 C5 C4 177.1(3) . . . . ?
P C11 C12 C13 -174.7(3) . . . . ?
P C11 C12 C17 5.7(5) . . . . ?
P C11 C16 C15 171.9(3) . . . . ?
P C11 C16 C19 -8.1(6) . . . . ?
P C20 C21 C22 172.8(3) . . . . ?
P C20 C21 C26 -8.2(4) . . . . ?
P C20 C25 C24 -172.0(3) . . . . ?
P C20 C25 C28 8.1(5) . . . . ?
C1 P C11 C12 -178.0(3) . . . . ?
C1 P C11 C16 10.2(4) . . . . ?
C1 P C20 C21 -113.2(3) . . . . ?
C1 P C20 C25 64.6(3) . . . . ?
C1 C2 C3 Fe 60.0(2) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 C29 -172.4(3) . . . . ?
C2 C1 C5 Fe -58.4(2) . . . . ?
C2 C1 C5 C4 1.9(4) . . . . ?
C2 C3 C4 Fe 58.8(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C29 C30 95.4(4) . . . . ?
C2 C3 C29 C31 -23.8(5) . . . . ?
C2 C3 C29 C32 -146.3(4) . . . . ?
C3 C4 C5 Fe 59.5(2) . . . . ?
C3 C4 C5 C1 -1.2(4) . . . . ?
C4 C3 C29 C30 -76.8(4) . . . . ?
C4 C3 C29 C31 164.0(3) . . . . ?
C4 C3 C29 C32 41.4(5) . . . . ?
C5 C1 C2 Fe 58.4(2) . . . . ?
C5 C1 C2 C3 -1.9(4) . . . . ?
C6 C7 C8 Fe -61.9(2) . . . . ?
C6 C7 C8 C9 -2.7(4) . . . . ?
C7 C6 C10 Fe 57.5(2) . . . . ?
C7 C6 C10 C9 -1.9(4) . . . . ?
C7 C6 B C33 145.7(3) . . . . ?
C7 C6 B C42 -23.4(5) . . . . ?
C7 C8 C9 Fe -58.1(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C51 173.4(3) . . . . ?
C8 C9 C10 Fe -59.4(2) . . . . ?
C8 C9 C10 C6 0.3(4) . . . . ?
C8 C9 C51 C52 49.4(5) . . . . ?
C8 C9 C51 C53 -69.2(4) . . . . ?
C8 C9 C51 C54 170.4(3) . . . . ?
C10 C6 C7 Fe -58.4(2) . . . . ?
C10 C6 C7 C8 2.8(4) . . . . ?
C10 C6 B C33 -18.2(5) . . . . ?
C10 C6 B C42 172.8(3) . . . . ?
C10 C9 C51 C52 -140.3(3) . . . . ?
C10 C9 C51 C53 101.1(4) . . . . ?
C10 C9 C51 C54 -19.3(5) . . . . ?
C11 P C1 Fe -166.66(19) . . . . ?
C11 P C1 C2 -82.0(3) . . . . ?
C11 P C1 C5 103.4(3) . . . . ?
C11 P C20 C21 132.8(3) . . . . ?
C11 P C20 C25 -49.5(3) . . . . ?
C11 C12 C13 C14 2.6(6) . . . . ?
C12 C11 C16 C15 0.4(6) . . . . ?
C12 C11 C16 C19 -179.6(4) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C12 C13 C14 C18 178.2(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C14 C15 C16 C19 -179.3(4) . . . . ?
C16 C11 C12 C13 -2.0(6) . . . . ?
C16 C11 C12 C17 178.4(4) . . . . ?
C17 C12 C13 C14 -177.8(4) . . . . ?
C18 C14 C15 C16 -179.9(4) . . . . ?
C20 P C1 Fe 82.8(2) . . . . ?
C20 P C1 C2 167.4(3) . . . . ?
C20 P C1 C5 -7.2(4) . . . . ?
C20 P C11 C12 -70.5(3) . . . . ?
C20 P C11 C16 117.6(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C20 C25 C24 5.8(5) . . . . ?
C21 C20 C25 C28 -174.2(3) . . . . ?
C21 C22 C23 C24 2.5(5) . . . . ?
C21 C22 C23 C27 -176.1(3) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C23 C24 C25 C20 -2.4(5) . . . . ?
C23 C24 C25 C28 177.6(3) . . . . ?
C25 C20 C21 C22 -5.1(5) . . . . ?
C25 C20 C21 C26 173.9(3) . . . . ?
C26 C21 C22 C23 -178.1(3) . . . . ?
C27 C23 C24 C25 176.8(3) . . . . ?
C29 C3 C4 Fe -127.7(3) . . . . ?
C29 C3 C4 C5 173.5(3) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C34 C33 C38 C37 -1.2(5) . . . . ?
C34 C33 C38 C41 174.9(3) . . . . ?
C34 C33 B C6 133.6(3) . . . . ?
C34 C33 B C42 -58.5(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C34 C35 C36 C40 -177.2(4) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C33 -0.1(5) . . . . ?
C36 C37 C38 C41 -176.6(3) . . . . ?
C38 C33 C34 C35 1.9(5) . . . . ?
C38 C33 C34 C39 178.9(3) . . . . ?
C38 C33 B C6 -43.3(5) . . . . ?
C38 C33 B C42 124.6(4) . . . . ?
C39 C34 C35 C36 -178.5(3) . . . . ?
C40 C36 C37 C38 177.9(4) . . . . ?
C42 C43 C44 C45 -1.0(5) . . . . ?
C43 C42 C47 C46 -3.4(5) . . . . ?
C43 C42 C47 C50 173.7(3) . . . . ?
C43 C42 B C6 89.3(4) . . . . ?
C43 C42 B C33 -78.9(4) . . . . ?
C43 C44 C45 C46 -1.9(5) . . . . ?
C43 C44 C45 C49 177.7(4) . . . . ?
C44 C45 C46 C47 2.2(6) . . . . ?
C45 C46 C47 C42 0.5(6) . . . . ?
C45 C46 C47 C50 -176.8(3) . . . . ?
C47 C42 C43 C44 3.6(5) . . . . ?
C47 C42 C43 C48 -178.4(3) . . . . ?
C47 C42 B C6 -81.9(4) . . . . ?
C47 C42 B C33 109.9(4) . . . . ?
C48 C43 C44 C45 -179.0(3) . . . . ?
C49 C45 C46 C47 -177.4(4) . . . . ?
C51 C9 C10 Fe 128.7(4) . . . . ?
C51 C9 C10 C6 -171.6(3) . . . . ?
B C6 C7 Fe 134.5(3) . . . . ?
B C6 C7 C8 -164.3(3) . . . . ?
B C6 C10 Fe -136.2(4) . . . . ?
B C6 C10 C9 164.3(3) . . . . ?
B C33 C34 C35 -175.1(3) . . . . ?
B C33 C34 C39 1.9(5) . . . . ?
B C33 C38 C37 175.8(3) . . . . ?
B C33 C38 C41 -8.0(5) . . . . ?
B C42 C43 C44 -168.2(3) . . . . ?
B C42 C43 C48 9.7(5) . . . . ?
B C42 C47 C46 167.7(3) . . . . ?
B C42 C47 C50 -15.2(5) . . . . ?
C56 C57 C58 C59 168.3(12) . . . . ?
C58 C57 C56 C55 -176.6(9) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1532862'
#Added by publCIF



_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 1'
# publcif _publ_body_element loop end
_audit_creation_date             2015-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H56 B Fe N'
_chemical_formula_sum            'C41 H56 B Fe N'
_chemical_formula_weight         629.52
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4072(5)
_cell_length_b                   10.3234(5)
_cell_length_c                   18.7531(11)
_cell_angle_alpha                94.806(2)
_cell_angle_beta                 95.269(2)
_cell_angle_gamma                105.913(2)
_cell_volume                     1732.68(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0592 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9610.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6503
_reflns_number_total             7994
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, V8.34A,2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, V8.34A,2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.7365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C10(H10), C9(H9), C7(H7), C31(H31), C33(H33),
 C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N N 0.34110(17) 0.12222(15) 0.53344(8) 0.0150(3) Uani 1 1 d . . . . .
Fe Fe 0.20327(3) 0.26344(2) 0.32890(2) 0.01086(7) Uani 1 1 d . . . . .
C13 C 0.3477(2) -0.08523(19) 0.57820(10) 0.0187(4) Uani 1 1 d . . . . .
H13A H 0.4377 -0.1147 0.5713 0.022 Uiso 1 1 calc R . . . .
H13B H 0.2674 -0.1641 0.5879 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3812(2) 0.03004(19) 0.64037(10) 0.0195(4) Uani 1 1 d . . . . .
H14A H 0.3347 -0.0024 0.6833 0.023 Uiso 1 1 calc R . . . .
H14B H 0.4898 0.0691 0.6540 0.023 Uiso 1 1 calc R . . . .
C15 C 0.3123(2) 0.13305(19) 0.60889(10) 0.0204(4) Uani 1 1 d . . . . .
H15A H 0.2042 0.1096 0.6127 0.024 Uiso 1 1 calc R . . . .
H15B H 0.3607 0.2256 0.6334 0.024 Uiso 1 1 calc R . . . .
C11 C 0.2592(2) 0.19358(19) 0.48872(10) 0.0171(4) Uani 1 1 d . . . . .
H11A H 0.2776 0.2875 0.5116 0.021 Uiso 1 1 calc R . . . .
H11B H 0.1512 0.1480 0.4858 0.021 Uiso 1 1 calc R . . . .
C1 C 0.30434(19) 0.19722(18) 0.41382(9) 0.0146(4) Uani 1 1 d . . . . .
C5 C 0.40848(19) 0.30671(18) 0.38802(9) 0.0145(3) Uani 1 1 d . . . . .
H5 H 0.4608 0.3904 0.4156 0.017 Uiso 1 1 calc R . . . .
C4 C 0.42164(19) 0.27049(18) 0.31407(9) 0.0137(3) Uani 1 1 d . . . . .
C16 C 0.5299(2) 0.34974(19) 0.26698(10) 0.0165(4) Uani 1 1 d . . . . .
C19 C 0.5718(2) 0.5016(2) 0.29027(12) 0.0277(5) Uani 1 1 d . . . . .
H19A H 0.4834 0.5338 0.2827 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.6478 0.5490 0.2617 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.6112 0.5198 0.3415 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.6720(2) 0.3039(2) 0.27553(11) 0.0228(4) Uani 1 1 d . . . . .
H18A H 0.7154 0.3226 0.3262 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.7438 0.3534 0.2456 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.6474 0.2064 0.2603 0.034 Uiso 1 1 calc GR . . . .
C17 C 0.4641(2) 0.3217(2) 0.18783(10) 0.0237(4) Uani 1 1 d . . . . .
H17A H 0.4453 0.2252 0.1714 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.5344 0.3758 0.1588 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.3703 0.3460 0.1825 0.036 Uiso 1 1 calc GR . . . .
C3 C 0.32513(19) 0.13679(18) 0.29482(10) 0.0142(3) Uani 1 1 d . . . . .
H3 H 0.3111 0.0858 0.2489 0.017 Uiso 1 1 calc R . . . .
C2 C 0.25314(19) 0.09182(18) 0.35551(9) 0.0148(4) Uani 1 1 d . . . . .
H2 H 0.1831 0.0063 0.3569 0.018 Uiso 1 1 calc R . . . .
C10 C -0.02433(18) 0.21150(17) 0.31150(9) 0.0126(3) Uani 1 1 d . . . . .
H10 H -0.0893 0.1238 0.3138 0.015 Uiso 1 1 calc R . . . .
C9 C 0.02843(18) 0.31389(18) 0.37025(9) 0.0134(3) Uani 1 1 d . . . . .
H9 H 0.0057 0.3059 0.4183 0.016 Uiso 1 1 calc R . . . .
C8 C 0.12178(19) 0.43164(18) 0.34543(9) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.13101(18) 0.39640(17) 0.27147(9) 0.0121(3) Uani 1 1 d . . . . .
H7 H 0.1910 0.4535 0.2420 0.014 Uiso 1 1 calc R . . . .
C6 C 0.03530(18) 0.26024(17) 0.24748(9) 0.0118(3) Uani 1 1 d . . . . .
C29 C 0.07782(19) 0.25974(17) 0.10639(9) 0.0124(3) Uani 1 1 d . . . . .
C30 C 0.09604(19) 0.39540(18) 0.09220(9) 0.0135(3) Uani 1 1 d . . . . .
C35 C 0.0189(2) 0.48911(18) 0.12884(10) 0.0161(4) Uani 1 1 d . . . . .
H35A H -0.0476 0.5145 0.0928 0.024 Uiso 1 1 calc GR . . . .
H35B H 0.0936 0.5708 0.1527 0.024 Uiso 1 1 calc GR . . . .
H35C H -0.0392 0.4425 0.1647 0.024 Uiso 1 1 calc GR . . . .
C31 C 0.1820(2) 0.44757(18) 0.03883(9) 0.0153(4) Uani 1 1 d . . . . .
H31 H 0.1932 0.5390 0.0302 0.018 Uiso 1 1 calc R . . . .
C32 C 0.2518(2) 0.37077(18) -0.00211(9) 0.0160(4) Uani 1 1 d . . . . .
C36 C 0.3411(2) 0.4298(2) -0.06069(11) 0.0226(4) Uani 1 1 d . . . . .
H36A H 0.2777 0.4067 -0.1071 0.034 Uiso 1 1 calc GR . . . .
H36B H 0.4258 0.3923 -0.0632 0.034 Uiso 1 1 calc GR . . . .
H36C H 0.3775 0.5286 -0.0497 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.2326(2) 0.23678(18) 0.01110(9) 0.0158(4) Uani 1 1 d . . . . .
H33 H 0.2788 0.1820 -0.0165 0.019 Uiso 1 1 calc R . . . .
C34 C 0.14781(19) 0.18129(17) 0.06363(9) 0.0133(3) Uani 1 1 d . . . . .
C37 C 0.1369(2) 0.03596(18) 0.07605(10) 0.0172(4) Uani 1 1 d . . . . .
H37A H 0.1893 0.0343 0.1235 0.026 Uiso 1 1 calc GR . . . .
H37B H 0.1824 -0.0050 0.0386 0.026 Uiso 1 1 calc GR . . . .
H37C H 0.0320 -0.0154 0.0742 0.026 Uiso 1 1 calc GR . . . .
C20 C -0.15834(19) 0.07000(17) 0.15242(9) 0.0133(3) Uani 1 1 d . . . . .
C21 C -0.2845(2) 0.08714(18) 0.11103(9) 0.0148(4) Uani 1 1 d . . . . .
C26 C -0.2761(2) 0.20846(19) 0.06996(10) 0.0188(4) Uani 1 1 d . . . . .
H26A H -0.2554 0.2905 0.1041 0.028 Uiso 1 1 calc GR . . . .
H26B H -0.3712 0.1956 0.0402 0.028 Uiso 1 1 calc GR . . . .
H26C H -0.1963 0.2179 0.0390 0.028 Uiso 1 1 calc GR . . . .
C22 C -0.4240(2) -0.00667(19) 0.10899(10) 0.0175(4) Uani 1 1 d . . . . .
H22 H -0.5071 0.0076 0.0814 0.021 Uiso 1 1 calc R . . . .
C23 C -0.4452(2) -0.12013(19) 0.14594(10) 0.0195(4) Uani 1 1 d . . . . .
C27 C -0.5990(2) -0.2152(2) 0.14752(12) 0.0285(5) Uani 1 1 d . . . . .
H27A H -0.6380 -0.1915 0.1920 0.043 Uiso 1 1 calc GR . . . .
H27B H -0.5931 -0.3087 0.1458 0.043 Uiso 1 1 calc GR . . . .
H27C H -0.6653 -0.2068 0.1058 0.043 Uiso 1 1 calc GR . . . .
C24 C -0.3204(2) -0.14257(18) 0.18189(10) 0.0185(4) Uani 1 1 d . . . . .
H24 H -0.3314 -0.2225 0.2051 0.022 Uiso 1 1 calc R . . . .
C25 C -0.1790(2) -0.05167(18) 0.18519(9) 0.0150(4) Uani 1 1 d . . . . .
C28 C -0.0498(2) -0.09118(19) 0.22178(10) 0.0195(4) Uani 1 1 d . . . . .
H28A H -0.0225 -0.1570 0.1890 0.029 Uiso 1 1 calc GR . . . .
H28B H -0.0786 -0.1318 0.2656 0.029 Uiso 1 1 calc GR . . . .
H28C H 0.0354 -0.0104 0.2345 0.029 Uiso 1 1 calc GR . . . .
C38 C 0.1747(2) 0.57207(19) 0.38770(10) 0.0191(4) Uani 1 1 d . . . . .
C40 C 0.2463(5) 0.5691(3) 0.46242(17) 0.0809(14) Uani 1 1 d . . . A 1
H40A H 0.1800 0.4998 0.4862 0.121 Uiso 1 1 calc GR . . A 1
H40B H 0.2646 0.6580 0.4903 0.121 Uiso 1 1 calc GR . . A 1
H40C H 0.3410 0.5477 0.4594 0.121 Uiso 1 1 calc GR . . A 1
C39 C 0.2783(5) 0.6716(3) 0.3487(2) 0.1001(18) Uani 1 1 d . . . B 1
H39A H 0.3729 0.6490 0.3484 0.150 Uiso 1 1 calc GR . . B 1
H39B H 0.2964 0.7633 0.3732 0.150 Uiso 1 1 calc GR . . B 1
H39C H 0.2334 0.6676 0.2990 0.150 Uiso 1 1 calc GR . . B 1
C41 C 0.0378(3) 0.6209(3) 0.39414(18) 0.0545(8) Uani 1 1 d . . . C 1
H41A H -0.0101 0.6239 0.3459 0.082 Uiso 1 1 calc GR . . C 1
H41B H 0.0672 0.7118 0.4207 0.082 Uiso 1 1 calc GR . . C 1
H41C H -0.0322 0.5585 0.4200 0.082 Uiso 1 1 calc GR . . C 1
C12 C 0.2988(2) -0.02405(18) 0.51167(10) 0.0178(4) Uani 1 1 d . . . . .
H12A H 0.3501 -0.0451 0.4703 0.021 Uiso 1 1 calc R . . . .
H12B H 0.1899 -0.0598 0.4979 0.021 Uiso 1 1 calc R . . . .
B B -0.0103(2) 0.19355(19) 0.16846(10) 0.0120(4) 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
N C15 1.466(2) . ?
N C11 1.461(2) . ?
N C12 1.464(2) . ?
Fe C1 2.0416(17) . ?
Fe C5 2.0510(17) . ?
Fe C4 2.0806(17) . ?
Fe C3 2.0611(17) . ?
Fe C2 2.0418(17) . ?
Fe C10 2.0473(17) . ?
Fe C9 2.0528(17) . ?
Fe C8 2.0934(17) . ?
Fe C7 2.0325(17) . ?
Fe C6 2.0854(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.539(3) . ?
C13 C12 1.534(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C1 1.505(2) . ?
C1 C5 1.429(3) . ?
C1 C2 1.424(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.431(2) . ?
C4 C16 1.522(2) . ?
C4 C3 1.424(3) . ?
C16 C19 1.523(3) . ?
C16 C18 1.535(2) . ?
C16 C17 1.527(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.424(2) . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.412(2) . ?
C10 C6 1.442(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.432(2) . ?
C8 C7 1.421(2) . ?
C8 C38 1.522(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.454(2) . ?
C6 B 1.551(3) . ?
C29 C30 1.414(2) . ?
C29 C34 1.419(2) . ?
C29 B 1.584(3) . ?
C30 C35 1.517(2) . ?
C30 C31 1.395(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 C36 1.511(2) . ?
C32 C33 1.391(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 C37 1.515(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 C21 1.418(2) . ?
C20 C25 1.418(2) . ?
C20 B 1.594(3) . ?
C21 C26 1.512(2) . ?
C21 C22 1.396(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C27 1.513(3) . ?
C23 C24 1.385(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 C28 1.510(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 C40 1.505(3) . ?
C38 C39 1.500(3) . ?
C38 C41 1.517(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 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
C11 N C15 112.44(14) . . ?
C11 N C12 113.19(14) . . ?
C12 N C15 103.87(14) . . ?
C1 Fe C5 40.88(7) . . ?
C1 Fe C4 68.96(7) . . ?
C1 Fe C3 68.42(7) . . ?
C1 Fe C2 40.82(7) . . ?
C1 Fe C10 119.46(7) . . ?
C1 Fe C9 103.54(7) . . ?
C1 Fe C8 120.16(7) . . ?
C1 Fe C6 156.94(7) . . ?
C5 Fe C4 40.53(7) . . ?
C5 Fe C3 67.56(7) . . ?
C5 Fe C9 121.57(7) . . ?
C5 Fe C8 108.12(7) . . ?
C5 Fe C6 161.46(7) . . ?
C4 Fe C8 125.62(7) . . ?
C4 Fe C6 125.47(7) . . ?
C3 Fe C4 40.23(7) . . ?
C3 Fe C8 162.65(7) . . ?
C3 Fe C6 109.71(7) . . ?
C2 Fe C5 68.17(7) . . ?
C2 Fe C4 68.49(7) . . ?
C2 Fe C3 40.61(7) . . ?
C2 Fe C10 105.29(7) . . ?
C2 Fe C9 119.09(7) . . ?
C2 Fe C8 155.26(7) . . ?
C2 Fe C6 122.62(7) . . ?
C10 Fe C5 156.50(7) . . ?
C10 Fe C4 160.12(7) . . ?
C10 Fe C3 123.03(7) . . ?
C10 Fe C9 40.29(7) . . ?
C10 Fe C8 67.86(7) . . ?
C10 Fe C6 40.83(7) . . ?
C9 Fe C4 159.39(7) . . ?
C9 Fe C3 156.51(7) . . ?
C9 Fe C8 40.39(7) . . ?
C9 Fe C6 68.64(7) . . ?
C7 Fe C1 157.59(7) . . ?
C7 Fe C5 124.54(7) . . ?
C7 Fe C4 111.24(7) . . ?
C7 Fe C3 127.18(7) . . ?
C7 Fe C2 161.47(7) . . ?
C7 Fe C10 68.37(7) . . ?
C7 Fe C9 68.08(7) . . ?
C7 Fe C8 40.25(7) . . ?
C7 Fe C6 41.33(7) . . ?
C6 Fe C8 68.69(7) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C12 C13 C14 104.83(15) . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 C13 103.18(15) . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
N C15 C14 102.78(15) . . ?
N C15 H15A 111.2 . . ?
N C15 H15B 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
N C11 H11A 109.2 . . ?
N C11 H11B 109.2 . . ?
N C11 C1 112.00(14) . . ?
H11A C11 H11B 107.9 . . ?
C1 C11 H11A 109.2 . . ?
C1 C11 H11B 109.2 . . ?
C11 C1 Fe 126.20(12) . . ?
C5 C1 Fe 69.91(10) . . ?
C5 C1 C11 126.39(16) . . ?
C2 C1 Fe 69.59(10) . . ?
C2 C1 C11 126.62(16) . . ?
C2 C1 C5 106.99(15) . . ?
Fe C5 H5 126.2 . . ?
C1 C5 Fe 69.21(10) . . ?
C1 C5 H5 125.3 . . ?
C1 C5 C4 109.36(16) . . ?
C4 C5 Fe 70.85(10) . . ?
C4 C5 H5 125.3 . . ?
C5 C4 Fe 68.63(10) . . ?
C5 C4 C16 127.59(16) . . ?
C16 C4 Fe 132.37(12) . . ?
C3 C4 Fe 69.15(10) . . ?
C3 C4 C5 106.38(15) . . ?
C3 C4 C16 125.65(16) . . ?
C4 C16 C19 111.48(15) . . ?
C4 C16 C18 107.75(14) . . ?
C4 C16 C17 110.96(15) . . ?
C19 C16 C18 108.27(16) . . ?
C19 C16 C17 109.21(16) . . ?
C17 C16 C18 109.09(16) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Fe C3 H3 126.5 . . ?
C4 C3 Fe 70.62(10) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 Fe 68.97(10) . . ?
C2 C3 C4 109.08(16) . . ?
C2 C3 H3 125.5 . . ?
Fe C2 H2 125.7 . . ?
C1 C2 Fe 69.58(10) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe 70.43(10) . . ?
C3 C2 C1 108.19(16) . . ?
C3 C2 H2 125.9 . . ?
Fe C10 H10 125.4 . . ?
C9 C10 Fe 70.07(10) . . ?
C9 C10 H10 125.2 . . ?
C9 C10 C6 109.67(15) . . ?
C6 C10 Fe 71.00(9) . . ?
C6 C10 H10 125.2 . . ?
Fe C9 H9 125.0 . . ?
C10 C9 Fe 69.64(9) . . ?
C10 C9 H9 125.6 . . ?
C10 C9 C8 108.74(15) . . ?
C8 C9 Fe 71.33(10) . . ?
C8 C9 H9 125.6 . . ?
C9 C8 Fe 68.28(9) . . ?
C9 C8 C38 124.96(16) . . ?
C7 C8 Fe 67.57(9) . . ?
C7 C8 C9 106.59(15) . . ?
C7 C8 C38 127.57(16) . . ?
C38 C8 Fe 137.20(13) . . ?
Fe C7 H7 123.2 . . ?
C8 C7 Fe 72.18(10) . . ?
C8 C7 H7 124.9 . . ?
C8 C7 C6 110.18(15) . . ?
C6 C7 Fe 71.29(9) . . ?
C6 C7 H7 124.9 . . ?
C10 C6 Fe 68.16(9) . . ?
C10 C6 C7 104.65(14) . . ?
C10 C6 B 128.10(15) . . ?
C7 C6 Fe 67.38(9) . . ?
C7 C6 B 126.60(15) . . ?
B C6 Fe 135.16(12) . . ?
C30 C29 C34 117.23(16) . . ?
C30 C29 B 123.88(15) . . ?
C34 C29 B 118.85(15) . . ?
C29 C30 C35 123.80(16) . . ?
C31 C30 C29 120.06(16) . . ?
C31 C30 C35 116.03(15) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.38(17) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C36 120.89(16) . . ?
C31 C32 C33 117.73(16) . . ?
C33 C32 C36 121.35(16) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.54(16) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C37 120.87(15) . . ?
C33 C34 C29 121.05(16) . . ?
C33 C34 C37 118.04(15) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C20 B 119.20(15) . . ?
C25 C20 C21 116.76(16) . . ?
C25 C20 B 123.49(15) . . ?
C20 C21 C26 122.23(16) . . ?
C22 C21 C20 120.47(17) . . ?
C22 C21 C26 117.26(16) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.14(17) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C27 121.35(18) . . ?
C24 C23 C22 117.46(17) . . ?
C24 C23 C27 121.19(18) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.16(17) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C28 121.90(16) . . ?
C24 C25 C20 120.62(17) . . ?
C24 C25 C28 117.42(16) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C40 C38 C8 111.97(17) . . ?
C40 C38 C41 108.3(2) . . ?
C39 C38 C8 111.88(17) . . ?
C39 C38 C40 110.3(3) . . ?
C39 C38 C41 107.2(3) . . ?
C41 C38 C8 106.84(16) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N C12 C13 105.01(14) . . ?
N C12 H12A 110.7 . . ?
N C12 H12B 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C6 B C29 119.81(15) . . ?
C6 B C20 117.22(15) . . ?
C29 B C20 122.53(15) . . ?

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
N C11 C1 Fe 171.61(12) . . . . ?
N C11 C1 C5 -97.8(2) . . . . ?
N C11 C1 C2 81.3(2) . . . . ?
Fe C1 C5 C4 -59.64(12) . . . . ?
Fe C1 C2 C3 60.10(12) . . . . ?
Fe C5 C4 C16 127.73(17) . . . . ?
Fe C5 C4 C3 -59.11(11) . . . . ?
Fe C4 C16 C19 65.3(2) . . . . ?
Fe C4 C16 C18 -176.03(14) . . . . ?
Fe C4 C16 C17 -56.7(2) . . . . ?
Fe C4 C3 C2 -58.38(12) . . . . ?
Fe C3 C2 C1 -59.57(12) . . . . ?
Fe C10 C9 C8 60.89(12) . . . . ?
Fe C10 C6 C7 -57.79(11) . . . . ?
Fe C10 C6 B 131.04(17) . . . . ?
Fe C9 C8 C7 56.82(11) . . . . ?
Fe C9 C8 C38 -133.25(17) . . . . ?
Fe C8 C7 C6 61.50(12) . . . . ?
Fe C8 C38 C40 -43.0(3) . . . . ?
Fe C8 C38 C39 81.4(3) . . . . ?
Fe C8 C38 C41 -161.5(2) . . . . ?
Fe C7 C6 C10 58.31(11) . . . . ?
Fe C7 C6 B -130.35(16) . . . . ?
Fe C6 B C29 -79.1(2) . . . . ?
Fe C6 B C20 108.34(18) . . . . ?
C13 C14 C15 N -36.32(18) . . . . ?
C14 C13 C12 N 13.58(19) . . . . ?
C15 N C11 C1 172.63(15) . . . . ?
C15 N C12 C13 -37.05(18) . . . . ?
C11 N C15 C14 168.85(15) . . . . ?
C11 N C12 C13 -159.29(15) . . . . ?
C11 C1 C5 Fe -120.78(17) . . . . ?
C11 C1 C5 C4 179.58(16) . . . . ?
C11 C1 C2 Fe 120.57(17) . . . . ?
C11 C1 C2 C3 -179.33(16) . . . . ?
C1 C5 C4 Fe 58.64(12) . . . . ?
C1 C5 C4 C16 -173.62(16) . . . . ?
C1 C5 C4 C3 -0.47(19) . . . . ?
C5 C1 C2 Fe -60.21(11) . . . . ?
C5 C1 C2 C3 -0.11(19) . . . . ?
C5 C4 C16 C19 -29.3(2) . . . . ?
C5 C4 C16 C18 89.4(2) . . . . ?
C5 C4 C16 C17 -151.23(17) . . . . ?
C5 C4 C3 Fe 58.77(11) . . . . ?
C5 C4 C3 C2 0.39(19) . . . . ?
C4 C3 C2 Fe 59.39(12) . . . . ?
C4 C3 C2 C1 -0.18(19) . . . . ?
C16 C4 C3 Fe -127.90(17) . . . . ?
C16 C4 C3 C2 173.72(15) . . . . ?
C3 C4 C16 C19 158.83(17) . . . . ?
C3 C4 C16 C18 -82.5(2) . . . . ?
C3 C4 C16 C17 36.9(2) . . . . ?
C2 C1 C5 Fe 60.01(11) . . . . ?
C2 C1 C5 C4 0.36(19) . . . . ?
C10 C9 C8 Fe -59.84(12) . . . . ?
C10 C9 C8 C7 -3.02(19) . . . . ?
C10 C9 C8 C38 166.91(16) . . . . ?
C10 C6 B C29 -175.84(16) . . . . ?
C10 C6 B C20 11.6(2) . . . . ?
C9 C10 C6 Fe 59.60(12) . . . . ?
C9 C10 C6 C7 1.81(18) . . . . ?
C9 C10 C6 B -169.36(16) . . . . ?
C9 C8 C7 Fe -57.27(11) . . . . ?
C9 C8 C7 C6 4.23(19) . . . . ?
C9 C8 C38 C40 52.2(3) . . . . ?
C9 C8 C38 C39 176.6(3) . . . . ?
C9 C8 C38 C41 -66.3(3) . . . . ?
C8 C7 C6 Fe -62.05(12) . . . . ?
C8 C7 C6 C10 -3.75(18) . . . . ?
C8 C7 C6 B 167.60(15) . . . . ?
C7 C8 C38 C40 -140.0(3) . . . . ?
C7 C8 C38 C39 -15.6(3) . . . . ?
C7 C8 C38 C41 101.5(2) . . . . ?
C7 C6 B C29 14.8(3) . . . . ?
C7 C6 B C20 -157.79(16) . . . . ?
C6 C10 C9 Fe -60.17(12) . . . . ?
C6 C10 C9 C8 0.72(19) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C29 C34 C33 1.1(2) . . . . ?
C30 C29 C34 C37 178.74(15) . . . . ?
C30 C29 B C6 -56.0(2) . . . . ?
C30 C29 B C20 116.18(19) . . . . ?
C30 C31 C32 C36 178.54(17) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C35 C30 C31 C32 -176.13(16) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
C32 C33 C34 C37 -178.08(16) . . . . ?
C36 C32 C33 C34 -178.43(17) . . . . ?
C34 C29 C30 C35 175.00(16) . . . . ?
C34 C29 C30 C31 -1.0(2) . . . . ?
C34 C29 B C6 121.61(17) . . . . ?
C34 C29 B C20 -66.2(2) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C20 C25 C24 -5.9(2) . . . . ?
C21 C20 C25 C28 171.32(16) . . . . ?
C21 C20 B C6 111.59(18) . . . . ?
C21 C20 B C29 -60.8(2) . . . . ?
C21 C22 C23 C27 175.48(17) . . . . ?
C21 C22 C23 C24 -4.0(3) . . . . ?
C26 C21 C22 C23 -178.60(16) . . . . ?
C22 C23 C24 C25 3.8(3) . . . . ?
C23 C24 C25 C20 1.1(3) . . . . ?
C23 C24 C25 C28 -176.16(17) . . . . ?
C27 C23 C24 C25 -175.63(17) . . . . ?
C25 C20 C21 C26 -176.66(16) . . . . ?
C25 C20 C21 C22 5.7(2) . . . . ?
C25 C20 B C6 -59.6(2) . . . . ?
C25 C20 B C29 127.99(18) . . . . ?
C38 C8 C7 Fe 133.15(18) . . . . ?
C38 C8 C7 C6 -165.35(16) . . . . ?
C12 N C15 C14 46.11(18) . . . . ?
C12 N C11 C1 -70.04(19) . . . . ?
C12 C13 C14 C15 13.78(19) . . . . ?
B C29 C30 C35 -7.3(3) . . . . ?
B C29 C30 C31 176.63(16) . . . . ?
B C29 C34 C33 -176.65(15) . . . . ?
B C29 C34 C37 1.0(2) . . . . ?
B C20 C21 C26 11.5(2) . . . . ?
B C20 C21 C22 -166.09(16) . . . . ?
B C20 C25 C24 165.55(16) . . . . ?
B C20 C25 C28 -17.3(3) . . . . ?





_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT222_mo_1507jc139_0m     
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) ... 10.0 Ratio
RESPONSE: The three terminal carbons of one tertiobutyl group linked to the 
ferrocenyl were found to be ill-positioned around one mean position. 
The electron density does not give any indication that they could be splitted 
into two or more positions thus this observation was simply modeled by the adp 
of the carbon atoms located into \`a single position.
;
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1532857'
#Added by publCIF



_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2ybc'
# publcif _publ_body_element loop end
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H49 B Fe P'
_chemical_formula_sum            'C48 H49 B Fe P'
_chemical_formula_weight         723.50
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   11.199(2)
_cell_length_b                   11.561(2)
_cell_length_c                   32.350(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.860(5)
_cell_angle_gamma                90
_cell_volume                     4008.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50665
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8438
_reflns_number_total             9094
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.8532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C24(0.75) H24A(0.75) H24B(0.75) H24C(0.75) C25(0.75) H25A(0.75)
 H25B(0.75) H25C(0.75) C26(0.75) H26A(0.75) H26B(0.75) H26C(0.75) C24B(0.25)
 H24D(0.25) H24E(0.25) H24F(0.25) C25B(0.25) H25D(0.25) H25E(0.25) H25F(0.25)
 C26B(0.25) H26D(0.25) H26E(0.25) H26F(0.25)
3.a Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C24B(H24D,H24E,
 H24F), C25B(H25D,H25E,H25F), C26B(H26D,H26E,H26F)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C16(H16), C18(H18), C22(H22)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C23 C 0.33118(15) 0.78428(15) 0.02555(6) 0.0247(3) Uani 1 1 d . . . . .
C24 C 0.2852(4) 0.8094(5) -0.02392(13) 0.0623(15) Uani 0.75 1 d . . P A 1
H24A H 0.337602 0.869530 -0.031102 0.094 Uiso 0.75 1 calc R . P A 1
H24B H 0.290787 0.738587 -0.039906 0.094 Uiso 0.75 1 calc R . P A 1
H24C H 0.198392 0.835885 -0.031829 0.094 Uiso 0.75 1 calc R . P A 1
C25 C 0.3207(3) 0.8954(3) 0.04889(13) 0.0444(7) Uani 0.75 1 d . . P A 1
H25A H 0.372418 0.955104 0.041096 0.067 Uiso 0.75 1 calc R . P A 1
H25B H 0.233531 0.920821 0.040563 0.067 Uiso 0.75 1 calc R . P A 1
H25C H 0.349481 0.882160 0.080145 0.067 Uiso 0.75 1 calc R . P A 1
C26 C 0.2521(5) 0.6922(5) 0.03735(18) 0.0536(13) Uani 0.75 1 d . . P A 1
H26A H 0.259198 0.620362 0.022145 0.080 Uiso 0.75 1 calc R . P A 1
H26B H 0.280784 0.678749 0.068592 0.080 Uiso 0.75 1 calc R . P A 1
H26C H 0.164834 0.717410 0.029010 0.080 Uiso 0.75 1 calc R . P A 1
C24B C 0.3020(11) 0.8672(14) -0.0101(4) 0.053(3) Uani 0.25 1 d . . P A 2
H24D H 0.215020 0.892238 -0.016081 0.080 Uiso 0.25 1 calc R . P A 2
H24E H 0.357256 0.934355 -0.002106 0.080 Uiso 0.25 1 calc R . P A 2
H24F H 0.314084 0.830504 -0.035855 0.080 Uiso 0.25 1 calc R . P A 2
C25B C 0.3031(8) 0.8406(11) 0.0670(3) 0.045(2) Uani 0.25 1 d . . P A 2
H25D H 0.322822 0.784621 0.090781 0.068 Uiso 0.25 1 calc R . P A 2
H25E H 0.354489 0.909986 0.075797 0.068 Uiso 0.25 1 calc R . P A 2
H25F H 0.214647 0.861754 0.059846 0.068 Uiso 0.25 1 calc R . P A 2
C26B C 0.2418(13) 0.6802(13) 0.0166(5) 0.042(3) Uani 0.25 1 d . . P A 2
H26D H 0.264782 0.627120 0.041231 0.063 Uiso 0.25 1 calc R . P A 2
H26E H 0.156094 0.707401 0.012223 0.063 Uiso 0.25 1 calc R . P A 2
H26F H 0.247419 0.639917 -0.009432 0.063 Uiso 0.25 1 calc R . P A 2
C1 C 0.68076(14) 0.74620(13) 0.04343(5) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.57369(14) 0.81664(13) 0.04175(5) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.574687 0.898402 0.044778 0.021 Uiso 1 1 calc R . . . .
C3 C 0.46591(14) 0.74548(14) 0.03487(5) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.50682(14) 0.62888(14) 0.03265(5) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.455085 0.562222 0.028505 0.023 Uiso 1 1 calc R . . . .
C5 C 0.63760(14) 0.62880(13) 0.03767(5) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.687448 0.562556 0.037270 0.022 Uiso 1 1 calc R . . . .
C6 C 0.68740(14) 0.75946(13) 0.15489(5) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.55557(14) 0.73767(14) 0.14646(5) 0.0196(3) Uani 1 1 d . . . . .
H7 H 0.494836 0.793674 0.147905 0.023 Uiso 1 1 calc R . . . .
C8 C 0.53105(15) 0.61918(14) 0.13565(5) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.451652 0.582847 0.129051 0.026 Uiso 1 1 calc R . . . .
C9 C 0.64615(15) 0.56351(13) 0.13637(5) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.74009(14) 0.65077(13) 0.14650(5) 0.0177(3) Uani 1 1 d . . . . .
H10 H 0.824945 0.639236 0.147595 0.021 Uiso 1 1 calc R . . . .
C11 C 0.82912(15) 0.80745(13) -0.00961(5) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.92842(15) 0.86157(16) -0.02002(6) 0.0265(3) Uani 1 1 d . . . . .
H12 H 0.995319 0.892962 0.002358 0.032 Uiso 1 1 calc R . . . .
C13 C 0.93044(17) 0.86998(18) -0.06271(6) 0.0334(4) Uani 1 1 d . . . . .
H13 H 0.997968 0.907628 -0.069376 0.040 Uiso 1 1 calc R . . . .
C14 C 0.83406(18) 0.82347(18) -0.09541(6) 0.0319(4) Uani 1 1 d . . . . .
C15 C 0.73538(17) 0.76958(17) -0.08572(6) 0.0281(4) Uani 1 1 d . . . . .
C16 C 0.73226(15) 0.76225(15) -0.04299(5) 0.0240(3) Uani 1 1 d . . . . .
H16 H 0.663450 0.726107 -0.036639 0.029 Uiso 1 1 calc R . . . .
C17 C 0.93727(14) 0.68247(14) 0.06749(5) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.93764(15) 0.58113(14) 0.04373(5) 0.0214(3) Uani 1 1 d . . . . .
H18 H 0.882625 0.574240 0.015314 0.026 Uiso 1 1 calc R . . . .
C19 C 1.01789(17) 0.49068(15) 0.06144(5) 0.0265(3) Uani 1 1 d . . . . .
C20 C 1.09974(19) 0.50069(17) 0.10253(6) 0.0328(4) Uani 1 1 d . . . . .
C21 C 1.10131(18) 0.60097(18) 0.12631(6) 0.0328(4) Uani 1 1 d . . . . .
C22 C 1.02016(16) 0.69155(15) 0.10885(5) 0.0250(3) Uani 1 1 d . . . . .
H22 H 1.021379 0.759930 0.125255 0.030 Uiso 1 1 calc R . . . .
C27 C 0.68674(14) 0.95939(13) 0.19692(5) 0.0180(3) Uani 1 1 d . . . . .
C28 C 0.59308(15) 1.02817(13) 0.16907(5) 0.0201(3) Uani 1 1 d . . . . .
C29 C 0.51116(16) 1.09280(14) 0.18523(6) 0.0238(3) Uani 1 1 d . . . . .
C30 C 0.51786(15) 1.09236(15) 0.22869(6) 0.0253(3) Uani 1 1 d . . . . .
C31 C 0.61413(16) 1.03047(15) 0.25656(5) 0.0240(3) Uani 1 1 d . . . . .
C32 C 0.69912(15) 0.96617(14) 0.24164(5) 0.0202(3) Uani 1 1 d . . . . .
C33 C 0.58101(17) 1.03767(15) 0.12157(5) 0.0265(3) Uani 1 1 d . . . . .
H33A H 0.637462 1.097947 0.117037 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.494862 1.057776 0.105746 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.602873 0.963474 0.111028 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.42171(18) 1.15562(19) 0.24453(7) 0.0362(4) Uani 1 1 d . . . . .
H34A H 0.435320 1.239184 0.243526 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.429364 1.132342 0.274320 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.338014 1.136431 0.226044 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.80170(17) 0.90255(17) 0.27483(5) 0.0261(3) Uani 1 1 d . . . . .
C36 C 0.91050(14) 0.86102(13) 0.19138(5) 0.0174(3) Uani 1 1 d . . . . .
C37 C 0.97266(15) 0.95041(13) 0.17573(5) 0.0195(3) Uani 1 1 d . . . . .
C38 C 1.10075(16) 0.94459(14) 0.18168(5) 0.0230(3) Uani 1 1 d . . . . .
C39 C 1.17294(15) 0.85316(15) 0.20351(5) 0.0236(3) Uani 1 1 d . . . . .
C40 C 1.11365(15) 0.76852(15) 0.22093(5) 0.0219(3) Uani 1 1 d . . . . .
C41 C 0.98458(14) 0.77030(14) 0.21509(5) 0.0192(3) Uani 1 1 d . . . . .
C42 C 0.90114(17) 1.05109(15) 0.15049(6) 0.0243(3) Uani 1 1 d . . . . .
C43 C 1.30965(17) 0.84411(18) 0.20720(7) 0.0331(4) Uani 1 1 d . . . . .
H43A H 1.323764 0.777129 0.190649 0.050 Uiso 1 1 calc GR . . . .
H43B H 1.357360 0.834698 0.237612 0.050 Uiso 1 1 calc GR . . . .
H43C H 1.336875 0.914615 0.195737 0.050 Uiso 1 1 calc GR . . . .
C44 C 0.93373(16) 0.67366(15) 0.23692(6) 0.0248(3) Uani 1 1 d . . . . .
C45 C 0.66608(17) 0.43448(14) 0.13303(5) 0.0257(3) Uani 1 1 d . . . . .
C46 C 0.79519(18) 0.40849(16) 0.12801(7) 0.0327(4) Uani 1 1 d . . . . .
C47 C 0.56468(19) 0.38082(16) 0.09516(6) 0.0329(4) Uani 1 1 d . . . . .
C48 C 0.6565(2) 0.38112(17) 0.17574(7) 0.0379(5) Uani 1 1 d . . . . .
P P 0.83326(4) 0.80639(3) 0.04780(2) 0.01759(9) Uani 1 1 d . . . . .
Fe Fe 0.60496(2) 0.69737(2) 0.09145(2) 0.01511(7) Uani 1 1 d . . . . .
B B 0.76274(16) 0.86400(14) 0.17952(5) 0.0168(3) Uani 1 1 d . . . . .
H15 H 0.670(2) 0.733(2) -0.1089(7) 0.029(5) Uiso 1 1 d . . . . .
H29 H 0.450(2) 1.133(2) 0.1667(7) 0.032(6) Uiso 1 1 d . . . . .
H40 H 1.164(2) 0.7074(19) 0.2369(7) 0.031(6) Uiso 1 1 d . . . . .
H14 H 0.838(3) 0.830(2) -0.1232(9) 0.050(7) Uiso 1 1 d . . . . .
H38 H 1.136(2) 1.0053(19) 0.1707(7) 0.028(5) Uiso 1 1 d . . . . .
H44 H 0.961(2) 0.685(2) 0.2661(8) 0.034(6) Uiso 1 1 d . . . . .
H20 H 1.158(2) 0.438(2) 0.1141(7) 0.032(6) Uiso 1 1 d . . . . .
H48A H 0.675(2) 0.295(2) 0.1778(8) 0.041(7) Uiso 1 1 d . . . . .
H31 H 0.6161(19) 1.0302(18) 0.2854(7) 0.025(5) Uiso 1 1 d . . . . .
H21 H 1.160(2) 0.610(2) 0.1572(7) 0.035(6) Uiso 1 1 d . . . . .
H19 H 1.017(2) 0.420(2) 0.0461(7) 0.036(6) Uiso 1 1 d . . . . .
H47 H 0.563(3) 0.303(2) 0.0985(9) 0.054(8) Uiso 1 1 d . . . . .
H35A H 0.879(2) 0.922(2) 0.2716(8) 0.040(6) Uiso 1 1 d . . . . .
H42A H 0.960(2) 1.107(2) 0.1470(7) 0.035(6) Uiso 1 1 d . . . . .
H46 H 0.804(3) 0.323(2) 0.1255(9) 0.052(7) Uiso 1 1 d . . . . .
H35B H 0.795(2) 0.819(2) 0.2710(7) 0.034(6) Uiso 1 1 d . . . . .
H48B H 0.573(2) 0.395(2) 0.1808(8) 0.044(7) Uiso 1 1 d . . . . .
H42B H 0.846(2) 1.088(2) 0.1649(7) 0.034(6) Uiso 1 1 d . . . . .
H42C H 0.849(2) 1.0264(18) 0.1222(7) 0.025(5) Uiso 1 1 d . . . . .
H48C H 0.715(2) 0.415(2) 0.1995(7) 0.033(6) Uiso 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
C23 C24 1.560(4) . ?
C23 C25 1.511(3) . ?
C23 C26 1.503(6) . ?
C23 C24B 1.461(11) . ?
C23 C25B 1.603(9) . ?
C23 C26B 1.538(14) . ?
C23 C3 1.518(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C1 C2 1.437(2) . ?
C1 C5 1.435(2) . ?
C1 P 1.8114(16) . ?
C1 Fe 2.0534(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(2) . ?
C2 Fe 2.0693(15) . ?
C3 C4 1.432(2) . ?
C3 Fe 2.1050(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.426(2) . ?
C4 Fe 2.0591(15) . ?
C5 H5 0.9500 . ?
C5 Fe 2.0390(15) . ?
C6 C7 1.444(2) . ?
C6 C10 1.447(2) . ?
C6 Fe 2.1166(15) . ?
C6 B 1.555(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(2) . ?
C7 Fe 2.0642(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.435(2) . ?
C8 Fe 2.0577(15) . ?
C9 C10 1.425(2) . ?
C9 C45 1.517(2) . ?
C9 Fe 2.0810(15) . ?
C10 H10 0.9500 . ?
C10 Fe 2.0467(15) . ?
C11 C12 1.400(2) . ?
C11 C16 1.392(2) . ?
C11 P 1.8444(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.91(3) . ?
C15 C16 1.395(2) . ?
C15 H15 0.98(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(2) . ?
C17 C22 1.394(2) . ?
C17 P 1.8397(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 C20 1.383(3) . ?
C19 H19 0.95(2) . ?
C20 C21 1.389(3) . ?
C20 H20 0.97(2) . ?
C21 C22 1.394(2) . ?
C21 H21 1.03(2) . ?
C22 H22 0.9500 . ?
C27 C28 1.413(2) . ?
C27 C32 1.415(2) . ?
C27 B 1.592(2) . ?
C28 C29 1.397(2) . ?
C28 C33 1.507(2) . ?
C29 C30 1.386(2) . ?
C29 H29 0.90(2) . ?
C30 C31 1.387(3) . ?
C30 C34 1.509(2) . ?
C31 C32 1.399(2) . ?
C31 H31 0.93(2) . ?
C32 C35 1.516(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.93(3) . ?
C35 H35B 0.97(2) . ?
C36 C37 1.419(2) . ?
C36 C41 1.417(2) . ?
C36 B 1.587(2) . ?
C37 C38 1.393(2) . ?
C37 C42 1.511(2) . ?
C38 C39 1.392(2) . ?
C38 H38 0.92(2) . ?
C39 C40 1.390(2) . ?
C39 C43 1.504(2) . ?
C40 C41 1.402(2) . ?
C40 H40 0.96(2) . ?
C41 C44 1.518(2) . ?
C42 H42A 0.96(2) . ?
C42 H42B 0.98(2) . ?
C42 H42C 0.98(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.91(2) . ?
C45 C46 1.531(3) . ?
C45 C47 1.539(2) . ?
C45 C48 1.545(3) . ?
C46 H46 0.99(3) . ?
C47 H47 0.91(3) . ?
C48 H48A 1.02(3) . ?
C48 H48B 1.01(3) . ?
C48 H48C 0.94(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 C23 C24 107.7(3) . . ?
C25 C23 C3 111.61(16) . . ?
C26 C23 C24 110.4(3) . . ?
C26 C23 C25 109.8(3) . . ?
C26 C23 C3 111.4(3) . . ?
C24B C23 C25B 109.9(8) . . ?
C24B C23 C26B 112.3(9) . . ?
C24B C23 C3 109.4(5) . . ?
C26B C23 C25B 101.6(7) . . ?
C3 C23 C24 105.8(2) . . ?
C3 C23 C25B 112.3(3) . . ?
C3 C23 C26B 111.2(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23 C25B H25D 109.5 . . ?
C23 C25B H25E 109.5 . . ?
C23 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23 C26B H26D 109.5 . . ?
C23 C26B H26E 109.5 . . ?
C23 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C2 C1 P 122.86(12) . . ?
C2 C1 Fe 70.19(8) . . ?
C5 C1 C2 106.57(13) . . ?
C5 C1 P 130.40(12) . . ?
C5 C1 Fe 68.94(8) . . ?
P C1 Fe 129.34(8) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 Fe 69.00(8) . . ?
C3 C2 C1 109.79(13) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 Fe 71.41(9) . . ?
Fe C2 H2 126.1 . . ?
C23 C3 Fe 133.84(11) . . ?
C2 C3 C23 127.51(14) . . ?
C2 C3 C4 106.42(13) . . ?
C2 C3 Fe 68.71(8) . . ?
C4 C3 C23 125.60(14) . . ?
C4 C3 Fe 68.17(8) . . ?
C3 C4 H4 125.4 . . ?
C3 C4 Fe 71.62(8) . . ?
C5 C4 C3 109.14(13) . . ?
C5 C4 H4 125.4 . . ?
C5 C4 Fe 68.88(8) . . ?
Fe C4 H4 125.6 . . ?
C1 C5 H5 126.0 . . ?
C1 C5 Fe 70.02(8) . . ?
C4 C5 C1 108.08(13) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 Fe 70.40(8) . . ?
Fe C5 H5 125.2 . . ?
C7 C6 C10 105.27(13) . . ?
C7 C6 Fe 67.86(8) . . ?
C7 C6 B 127.28(14) . . ?
C10 C6 Fe 67.09(8) . . ?
C10 C6 B 125.51(13) . . ?
B C6 Fe 141.24(10) . . ?
C6 C7 H7 125.4 . . ?
C6 C7 Fe 71.77(8) . . ?
C8 C7 C6 109.20(14) . . ?
C8 C7 H7 125.4 . . ?
C8 C7 Fe 69.59(9) . . ?
Fe C7 H7 124.8 . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.66(14) . . ?
C7 C8 Fe 70.09(9) . . ?
C9 C8 H8 125.7 . . ?
C9 C8 Fe 70.59(9) . . ?
Fe C8 H8 125.2 . . ?
C8 C9 C45 126.16(14) . . ?
C8 C9 Fe 68.84(9) . . ?
C10 C9 C8 106.61(13) . . ?
C10 C9 C45 126.75(15) . . ?
C10 C9 Fe 68.51(8) . . ?
C45 C9 Fe 133.56(11) . . ?
C6 C10 H10 124.9 . . ?
C6 C10 Fe 72.28(8) . . ?
C9 C10 C6 110.11(13) . . ?
C9 C10 H10 124.9 . . ?
C9 C10 Fe 71.10(9) . . ?
Fe C10 H10 123.3 . . ?
C12 C11 P 117.10(12) . . ?
C16 C11 C12 118.43(15) . . ?
C16 C11 P 124.42(12) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.86(16) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.91(16) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 118.3(17) . . ?
C15 C14 C13 120.00(17) . . ?
C15 C14 H14 121.7(18) . . ?
C14 C15 C16 120.25(17) . . ?
C14 C15 H15 119.5(13) . . ?
C16 C15 H15 120.2(13) . . ?
C11 C16 C15 120.53(15) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P 124.28(12) . . ?
C22 C17 C18 118.83(15) . . ?
C22 C17 P 116.89(12) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.48(15) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 121.3(14) . . ?
C20 C19 C18 120.16(16) . . ?
C20 C19 H19 118.5(14) . . ?
C19 C20 C21 120.03(17) . . ?
C19 C20 H20 119.3(13) . . ?
C21 C20 H20 120.6(13) . . ?
C20 C21 C22 120.04(17) . . ?
C20 C21 H21 121.4(13) . . ?
C22 C21 H21 118.5(13) . . ?
C17 C22 C21 120.45(16) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C28 C27 C32 117.09(14) . . ?
C28 C27 B 122.58(13) . . ?
C32 C27 B 119.73(13) . . ?
C27 C28 C33 121.45(14) . . ?
C29 C28 C27 120.61(15) . . ?
C29 C28 C33 117.91(14) . . ?
C28 C29 H29 118.8(14) . . ?
C30 C29 C28 121.96(16) . . ?
C30 C29 H29 119.2(14) . . ?
C29 C30 C31 117.68(15) . . ?
C29 C30 C34 120.58(17) . . ?
C31 C30 C34 121.74(16) . . ?
C30 C31 C32 121.88(15) . . ?
C30 C31 H31 116.3(13) . . ?
C32 C31 H31 121.7(13) . . ?
C27 C32 C35 121.78(14) . . ?
C31 C32 C27 120.49(15) . . ?
C31 C32 C35 117.72(14) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 110.2(15) . . ?
C32 C35 H35B 112.2(14) . . ?
H35A C35 H35B 105(2) . . ?
C37 C36 B 118.89(13) . . ?
C41 C36 C37 117.48(14) . . ?
C41 C36 B 123.55(13) . . ?
C36 C37 C42 121.05(14) . . ?
C38 C37 C36 120.52(15) . . ?
C38 C37 C42 118.37(14) . . ?
C37 C38 H38 116.5(13) . . ?
C39 C38 C37 122.01(15) . . ?
C39 C38 H38 121.5(14) . . ?
C38 C39 C43 121.39(16) . . ?
C40 C39 C38 117.69(15) . . ?
C40 C39 C43 120.90(16) . . ?
C39 C40 C41 121.99(15) . . ?
C39 C40 H40 117.5(14) . . ?
C41 C40 H40 120.5(14) . . ?
C36 C41 C44 123.84(14) . . ?
C40 C41 C36 120.17(15) . . ?
C40 C41 C44 115.94(14) . . ?
C37 C42 H42A 108.0(14) . . ?
C37 C42 H42B 113.1(13) . . ?
C37 C42 H42C 111.2(12) . . ?
H42A C42 H42B 108.2(19) . . ?
H42A C42 H42C 109.7(18) . . ?
H42B C42 H42C 106.6(18) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44 108.2(15) . . ?
C9 C45 C46 111.32(14) . . ?
C9 C45 C47 111.30(14) . . ?
C9 C45 C48 106.21(15) . . ?
C46 C45 C47 109.75(15) . . ?
C46 C45 C48 109.21(16) . . ?
C47 C45 C48 108.94(15) . . ?
C45 C46 H46 108.7(16) . . ?
C45 C47 H47 110.1(18) . . ?
C45 C48 H48A 112.7(14) . . ?
C45 C48 H48B 113.0(14) . . ?
C45 C48 H48C 110.5(14) . . ?
H48A C48 H48B 109(2) . . ?
H48A C48 H48C 106(2) . . ?
H48B C48 H48C 105(2) . . ?
C1 P C11 100.15(7) . . ?
C1 P C17 102.46(7) . . ?
C17 P C11 100.51(7) . . ?
C1 Fe C2 40.81(6) . . ?
C1 Fe C3 68.50(6) . . ?
C1 Fe C4 68.53(6) . . ?
C1 Fe C6 118.72(6) . . ?
C1 Fe C7 149.66(6) . . ?
C1 Fe C8 169.84(6) . . ?
C1 Fe C9 132.54(6) . . ?
C2 Fe C3 39.88(6) . . ?
C2 Fe C6 117.08(6) . . ?
C2 Fe C9 172.46(6) . . ?
C3 Fe C6 139.30(6) . . ?
C4 Fe C2 67.29(6) . . ?
C4 Fe C3 40.21(6) . . ?
C4 Fe C6 172.68(6) . . ?
C4 Fe C7 132.72(6) . . ?
C4 Fe C9 108.05(6) . . ?
C5 Fe C1 41.04(6) . . ?
C5 Fe C2 68.16(6) . . ?
C5 Fe C3 68.36(6) . . ?
C5 Fe C4 40.72(6) . . ?
C5 Fe C6 145.43(6) . . ?
C5 Fe C7 169.26(6) . . ?
C5 Fe C8 129.04(6) . . ?
C5 Fe C9 104.38(6) . . ?
C5 Fe C10 111.70(6) . . ?
C7 Fe C2 119.48(6) . . ?
C7 Fe C3 111.99(6) . . ?
C7 Fe C6 40.37(6) . . ?
C7 Fe C9 68.06(6) . . ?
C8 Fe C2 145.20(6) . . ?
C8 Fe C3 112.03(6) . . ?
C8 Fe C4 104.98(6) . . ?
C8 Fe C6 68.00(6) . . ?
C8 Fe C7 40.32(6) . . ?
C8 Fe C9 40.57(6) . . ?
C9 Fe C3 139.63(6) . . ?
C9 Fe C6 68.23(6) . . ?
C10 Fe C1 111.53(6) . . ?
C10 Fe C2 140.11(6) . . ?
C10 Fe C3 179.93(7) . . ?
C10 Fe C4 139.85(6) . . ?
C10 Fe C6 40.63(6) . . ?
C10 Fe C7 67.95(6) . . ?
C10 Fe C8 67.95(6) . . ?
C10 Fe C9 40.39(6) . . ?
C6 B C27 116.96(13) . . ?
C6 B C36 118.68(13) . . ?
C36 B C27 123.80(13) . . ?

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
C23 C3 C4 C5 172.03(14) . . . . ?
C23 C3 C4 Fe -129.12(15) . . . . ?
C24 C23 C3 C2 82.5(3) . . . . ?
C24 C23 C3 C4 -88.6(3) . . . . ?
C24 C23 C3 Fe 178.3(3) . . . . ?
C25 C23 C3 C2 -34.4(3) . . . . ?
C25 C23 C3 C4 154.5(2) . . . . ?
C25 C23 C3 Fe 61.5(3) . . . . ?
C26 C23 C3 C2 -157.5(3) . . . . ?
C26 C23 C3 C4 31.4(3) . . . . ?
C26 C23 C3 Fe -61.6(3) . . . . ?
C24B C23 C3 C2 50.8(8) . . . . ?
C24B C23 C3 C4 -120.2(8) . . . . ?
C24B C23 C3 Fe 146.7(7) . . . . ?
C25B C23 C3 C2 -71.5(6) . . . . ?
C25B C23 C3 C4 117.5(6) . . . . ?
C25B C23 C3 Fe 24.4(6) . . . . ?
C26B C23 C3 C2 175.5(6) . . . . ?
C26B C23 C3 C4 4.4(7) . . . . ?
C26B C23 C3 Fe -88.6(6) . . . . ?
C1 C2 C3 C23 -171.87(14) . . . . ?
C1 C2 C3 C4 0.55(17) . . . . ?
C1 C2 C3 Fe 58.48(10) . . . . ?
C2 C1 C5 C4 -0.05(16) . . . . ?
C2 C1 C5 Fe -60.43(10) . . . . ?
C2 C1 P C11 -95.93(13) . . . . ?
C2 C1 P C17 160.82(12) . . . . ?
C2 C3 C4 C5 -0.58(17) . . . . ?
C2 C3 C4 Fe 58.27(10) . . . . ?
C3 C4 C5 C1 0.39(17) . . . . ?
C3 C4 C5 Fe 60.54(10) . . . . ?
C5 C1 C2 C3 -0.32(16) . . . . ?
C5 C1 C2 Fe 59.62(10) . . . . ?
C5 C1 P C11 78.62(15) . . . . ?
C5 C1 P C17 -24.63(15) . . . . ?
C6 C7 C8 C9 -0.81(17) . . . . ?
C6 C7 C8 Fe -61.11(10) . . . . ?
C7 C6 C10 C9 -4.02(16) . . . . ?
C7 C6 C10 Fe 57.35(10) . . . . ?
C7 C6 B C27 -1.1(2) . . . . ?
C7 C6 B C36 170.65(14) . . . . ?
C7 C8 C9 C10 -1.69(17) . . . . ?
C7 C8 C9 C45 170.79(15) . . . . ?
C7 C8 C9 Fe -59.99(11) . . . . ?
C8 C9 C10 C6 3.59(17) . . . . ?
C8 C9 C10 Fe -58.51(10) . . . . ?
C8 C9 C45 C46 171.30(15) . . . . ?
C8 C9 C45 C47 48.5(2) . . . . ?
C8 C9 C45 C48 -69.9(2) . . . . ?
C10 C6 C7 C8 2.92(16) . . . . ?
C10 C6 C7 Fe -56.85(10) . . . . ?
C10 C6 B C27 -162.85(13) . . . . ?
C10 C6 B C36 8.9(2) . . . . ?
C10 C9 C45 C46 -17.7(2) . . . . ?
C10 C9 C45 C47 -140.50(17) . . . . ?
C10 C9 C45 C48 101.06(19) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C11 C16 C15 0.8(3) . . . . ?
C12 C11 P C1 172.98(13) . . . . ?
C12 C11 P C17 -82.17(14) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 -1.0(3) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C16 C11 P C1 -4.48(16) . . . . ?
C16 C11 P C17 100.36(15) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
C18 C17 P C1 65.65(14) . . . . ?
C18 C17 P C11 -37.33(15) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C22 C17 C18 C19 1.0(2) . . . . ?
C22 C17 P C1 -114.18(13) . . . . ?
C22 C17 P C11 142.85(13) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C28 C27 C32 C31 5.6(2) . . . . ?
C28 C27 C32 C35 -175.88(15) . . . . ?
C28 C27 B C6 -64.31(19) . . . . ?
C28 C27 B C36 124.44(16) . . . . ?
C28 C29 C30 C31 3.8(2) . . . . ?
C28 C29 C30 C34 -175.16(16) . . . . ?
C29 C30 C31 C32 -2.7(2) . . . . ?
C30 C31 C32 C27 -2.0(2) . . . . ?
C30 C31 C32 C35 179.42(16) . . . . ?
C32 C27 C28 C29 -4.6(2) . . . . ?
C32 C27 C28 C33 173.19(14) . . . . ?
C32 C27 B C6 106.51(16) . . . . ?
C32 C27 B C36 -64.7(2) . . . . ?
C33 C28 C29 C30 -177.93(15) . . . . ?
C34 C30 C31 C32 176.18(16) . . . . ?
C36 C37 C38 C39 -1.0(2) . . . . ?
C37 C36 C41 C40 -2.5(2) . . . . ?
C37 C36 C41 C44 175.01(14) . . . . ?
C37 C36 B C6 121.46(15) . . . . ?
C37 C36 B C27 -67.42(19) . . . . ?
C37 C38 C39 C40 -2.4(2) . . . . ?
C37 C38 C39 C43 176.00(16) . . . . ?
C38 C39 C40 C41 3.4(2) . . . . ?
C39 C40 C41 C36 -0.9(2) . . . . ?
C39 C40 C41 C44 -178.62(15) . . . . ?
C41 C36 C37 C38 3.5(2) . . . . ?
C41 C36 C37 C42 -179.43(14) . . . . ?
C41 C36 B C6 -55.18(19) . . . . ?
C41 C36 B C27 115.93(17) . . . . ?
C42 C37 C38 C39 -178.24(15) . . . . ?
C43 C39 C40 C41 -175.03(15) . . . . ?
C45 C9 C10 C6 -168.83(14) . . . . ?
C45 C9 C10 Fe 129.07(16) . . . . ?
P C1 C2 C3 175.35(10) . . . . ?
P C1 C2 Fe -124.71(11) . . . . ?
P C1 C5 C4 -175.27(11) . . . . ?
P C1 C5 Fe 124.34(13) . . . . ?
P C11 C12 C13 -177.66(14) . . . . ?
P C11 C16 C15 178.27(14) . . . . ?
P C17 C18 C19 -178.77(13) . . . . ?
P C17 C22 C21 179.39(14) . . . . ?
Fe C1 C2 C3 -59.94(11) . . . . ?
Fe C1 C5 C4 60.38(10) . . . . ?
Fe C1 P C11 173.63(10) . . . . ?
Fe C1 P C17 70.37(11) . . . . ?
Fe C2 C3 C23 129.65(16) . . . . ?
Fe C2 C3 C4 -57.93(10) . . . . ?
Fe C3 C4 C5 -58.85(10) . . . . ?
Fe C4 C5 C1 -60.14(10) . . . . ?
Fe C6 C7 C8 59.77(10) . . . . ?
Fe C6 C10 C9 -61.37(10) . . . . ?
Fe C6 B C27 99.97(18) . . . . ?
Fe C6 B C36 -88.3(2) . . . . ?
Fe C7 C8 C9 60.30(11) . . . . ?
Fe C8 C9 C10 58.30(10) . . . . ?
Fe C8 C9 C45 -129.22(16) . . . . ?
Fe C9 C10 C6 62.10(10) . . . . ?
Fe C9 C45 C46 76.83(19) . . . . ?
Fe C9 C45 C47 -46.0(2) . . . . ?
Fe C9 C45 C48 -164.40(14) . . . . ?
B C6 C7 C8 -161.79(14) . . . . ?
B C6 C7 Fe 138.44(15) . . . . ?
B C6 C10 C9 161.04(14) . . . . ?
B C6 C10 Fe -137.59(14) . . . . ?
B C27 C28 C29 166.42(14) . . . . ?
B C27 C28 C33 -15.8(2) . . . . ?
B C27 C32 C31 -165.69(14) . . . . ?
B C27 C32 C35 12.8(2) . . . . ?
B C36 C37 C38 -173.39(14) . . . . ?
B C36 C37 C42 3.7(2) . . . . ?
B C36 C41 C40 174.19(14) . . . . ?
B C36 C41 C44 -8.3(2) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
