#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/81/4068145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4068145
loop_
_publ_author_name
'Addy, David A.'
'Phillips, Nicholas'
'Pierce, Glesni A.'
'Vidovic, Dragoslav'
'Krämer, Tobias'
'Mallick, Dibyendu'
'Jemmis, Eluvathingal D.'
'Reid, Gill'
'Aldridge, Simon'
_publ_section_title
;
 (Dimethylamino)borylene and Related Complexes of Electron-Rich Metal
 Fragments: Generation of Nucleophile-Resistant Cations by Spontaneous
 Halide Ejection
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1092
_journal_paper_doi               10.1021/om201144e
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'C19 H31 B Fe N O P2, C24 H20 B, 0.5(C6 H5 F)'
_chemical_formula_sum            'C46 H53.5 B2 F0.5 Fe N O P2'
_chemical_formula_weight         785.35
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-05-20
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 90.1850(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0448(2)
_cell_length_b                   19.8456(3)
_cell_length_c                   18.7790(3)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4116.16(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50587
_diffrn_reflns_theta_full        26.646
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         5.142
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9143
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0006206
_refine_ls_shift/su_mean         0.3634041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.93P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1213
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1213
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5504
_reflns_number_total             9341
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.49
_oxford_diffrn_Wilson_scale      43.61
_oxford_refine_ls_r_factor_ref   0.0861
_oxford_refine_ls_scale          0.15228(7)
_oxford_reflns_number_all        8475
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 042dadv10
_cod_data_source_file            om201144e_si_007.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C46 H53.50 B2 F0.50 Fe1 N1 O1 P2'
_cod_database_code               4068145
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73035(3) 0.389774(17) 0.898275(18) 0.0287 1.0000 Uani . . .
P2 P 0.90639(6) 0.39471(3) 0.84658(4) 0.0342 1.0000 Uani . . .
C3 C 1.0271(3) 0.4318(2) 0.89984(19) 0.0638 1.0000 Uani . . .
C4 C 0.9236(3) 0.43967(16) 0.76359(17) 0.0550 1.0000 Uani . . .
C5 C 0.9643(3) 0.30927(14) 0.82599(16) 0.0454 1.0000 Uani . . .
C6 C 0.8631(2) 0.25718(14) 0.83415(14) 0.0397 1.0000 Uani . . .
P7 P 0.76839(6) 0.28338(3) 0.90830(3) 0.0311 1.0000 Uani . . .
C8 C 0.8595(2) 0.25890(14) 0.98508(14) 0.0375 1.0000 Uani . . .
C9 C 0.6448(3) 0.22360(14) 0.91468(15) 0.0420 1.0000 Uani . . .
C10 C 0.6639(2) 0.39398(14) 1.00344(13) 0.0364 1.0000 Uani . . .
C11 C 0.7650(3) 0.43660(13) 0.99736(13) 0.0369 1.0000 Uani . . .
C12 C 0.7377(3) 0.48547(13) 0.94427(14) 0.0418 1.0000 Uani . . .
C13 C 0.6192(3) 0.47299(14) 0.91923(14) 0.0428 1.0000 Uani . . .
C14 C 0.5734(3) 0.41582(14) 0.95570(14) 0.0388 1.0000 Uani . . .
B15 B 0.6652(3) 0.37705(14) 0.81135(16) 0.0329 1.0000 Uani . . .
N16 N 0.61876(19) 0.36958(10) 0.74352(10) 0.0321 1.0000 Uani . . .
C17 C 0.5666(3) 0.30529(14) 0.72008(16) 0.0478 1.0000 Uani . . .
C18 C 0.6246(2) 0.42269(12) 0.69153(13) 0.0304 1.0000 Uani . . .
C19 C 0.6033(2) 0.48877(13) 0.71176(14) 0.0364 1.0000 Uani . . .
C20 C 0.6122(2) 0.54051(13) 0.66256(14) 0.0358 1.0000 Uani . . .
C21 C 0.6392(2) 0.52656(12) 0.59230(13) 0.0316 1.0000 Uani . . .
O22 O 0.64423(18) 0.58122(9) 0.54752(9) 0.0436 1.0000 Uani . . .
C23 C 0.6727(3) 0.56843(15) 0.47463(14) 0.0457 1.0000 Uani . . .
C24 C 0.6585(3) 0.46084(14) 0.57136(14) 0.0392 1.0000 Uani . . .
C25 C 0.6513(3) 0.40907(14) 0.62110(13) 0.0396 1.0000 Uani . . .
F26 F -0.0697(4) 0.4061(2) 0.5842(2) 0.0804 0.5000 Uani . 2 1
C27 C -0.0368(3) 0.45117(18) 0.54483(19) 0.0567 1.0000 Uani . . .
C28 C -0.0083(3) 0.51285(18) 0.57215(17) 0.0559 1.0000 Uani . . .
C29 C 0.0304(3) 0.56306(18) 0.52657(18) 0.0588 1.0000 Uani . . .
C30 C 0.3423(2) 0.68224(12) 0.80066(13) 0.0296 1.0000 Uani . . .
C31 C 0.3088(2) 0.74292(13) 0.83372(13) 0.0333 1.0000 Uani . . .
C32 C 0.3878(2) 0.78046(14) 0.87555(14) 0.0390 1.0000 Uani . . .
C33 C 0.5053(3) 0.75921(15) 0.88600(15) 0.0431 1.0000 Uani . . .
C34 C 0.5429(3) 0.70092(15) 0.85288(17) 0.0481 1.0000 Uani . . .
C35 C 0.4629(2) 0.66380(14) 0.81117(14) 0.0392 1.0000 Uani . . .
B36 B 0.2499(3) 0.63909(15) 0.74886(15) 0.0304 1.0000 Uani . . .
C37 C 0.2786(2) 0.55755(12) 0.75176(13) 0.0297 1.0000 Uani . . .
C38 C 0.2502(2) 0.51384(13) 0.69611(14) 0.0362 1.0000 Uani . . .
C39 C 0.2568(3) 0.44415(14) 0.70231(15) 0.0452 1.0000 Uani . . .
C40 C 0.2941(3) 0.41537(14) 0.76535(17) 0.0469 1.0000 Uani . . .
C41 C 0.3244(2) 0.45637(14) 0.82218(16) 0.0425 1.0000 Uani . . .
C42 C 0.3168(2) 0.52611(14) 0.81463(14) 0.0356 1.0000 Uani . . .
C43 C 0.2638(2) 0.67210(12) 0.66926(13) 0.0316 1.0000 Uani . . .
C44 C 0.3442(2) 0.64834(13) 0.61743(13) 0.0344 1.0000 Uani . . .
C45 C 0.3586(3) 0.67921(14) 0.55144(14) 0.0395 1.0000 Uani . . .
C46 C 0.2918(3) 0.73588(15) 0.53443(15) 0.0450 1.0000 Uani . . .
C47 C 0.2120(3) 0.76173(15) 0.58403(16) 0.0470 1.0000 Uani . . .
C48 C 0.1993(2) 0.73045(13) 0.64978(14) 0.0370 1.0000 Uani . . .
C49 C 0.1082(2) 0.64131(12) 0.77566(13) 0.0297 1.0000 Uani . . .
C50 C 0.0757(2) 0.64366(13) 0.84753(14) 0.0365 1.0000 Uani . . .
C51 C -0.0436(3) 0.63589(14) 0.87022(16) 0.0457 1.0000 Uani . . .
C52 C -0.1352(3) 0.62510(14) 0.82128(18) 0.0463 1.0000 Uani . . .
C53 C -0.1075(3) 0.62305(14) 0.74978(17) 0.0444 1.0000 Uani . . .
C54 C 0.0121(2) 0.63122(13) 0.72810(15) 0.0370 1.0000 Uani . . .
H31 H 1.0361 0.4103 0.9445 0.0982 1.0000 Uiso R . .
H33 H 1.0062 0.4781 0.9085 0.0987 1.0000 Uiso R . .
H32 H 1.1032 0.4306 0.8755 0.0976 1.0000 Uiso R . .
H41 H 0.8774 0.4218 0.7241 0.0831 1.0000 Uiso R . .
H43 H 0.9003 0.4869 0.7678 0.0834 1.0000 Uiso R . .
H42 H 1.0060 0.4397 0.7464 0.0823 1.0000 Uiso R . .
H51 H 1.0260 0.2995 0.8621 0.0566 1.0000 Uiso R . .
H52 H 0.9966 0.3080 0.7770 0.0557 1.0000 Uiso R . .
H62 H 0.8961 0.2136 0.8441 0.0474 1.0000 Uiso R . .
H61 H 0.8125 0.2555 0.7911 0.0469 1.0000 Uiso R . .
H83 H 0.8117 0.2668 1.0259 0.0536 1.0000 Uiso R . .
H82 H 0.9346 0.2838 0.9870 0.0525 1.0000 Uiso R . .
H81 H 0.8820 0.2115 0.9807 0.0529 1.0000 Uiso R . .
H91 H 0.5976 0.2350 0.9557 0.0632 1.0000 Uiso R . .
H93 H 0.6755 0.1773 0.9180 0.0626 1.0000 Uiso R . .
H92 H 0.5936 0.2269 0.8726 0.0630 1.0000 Uiso R . .
H101 H 0.6580 0.3555 1.0375 0.0417 1.0000 Uiso R . .
H111 H 0.8418 0.4345 1.0264 0.0453 1.0000 Uiso R . .
H121 H 0.7917 0.5219 0.9272 0.0507 1.0000 Uiso R . .
H131 H 0.5735 0.5000 0.8845 0.0537 1.0000 Uiso R . .
H141 H 0.4954 0.3936 0.9485 0.0460 1.0000 Uiso R . .
H172 H 0.4898 0.3138 0.6952 0.0735 1.0000 Uiso R . .
H171 H 0.5524 0.2763 0.7601 0.0731 1.0000 Uiso R . .
H173 H 0.6229 0.2829 0.6888 0.0730 1.0000 Uiso R . .
H191 H 0.5816 0.4981 0.7588 0.0442 1.0000 Uiso R . .
H201 H 0.5992 0.5848 0.6776 0.0442 1.0000 Uiso R . .
H231 H 0.6713 0.6118 0.4507 0.0667 1.0000 Uiso R . .
H233 H 0.7516 0.5465 0.4713 0.0676 1.0000 Uiso R . .
H232 H 0.6115 0.5392 0.4539 0.0665 1.0000 Uiso R . .
H241 H 0.6766 0.4503 0.5240 0.0467 1.0000 Uiso R . .
H251 H 0.6665 0.3637 0.6048 0.0472 1.0000 Uiso R . .
H281 H -0.0162 0.5222 0.6218 0.0658 1.0000 Uiso R . .
H291 H 0.0514 0.6083 0.5429 0.0710 1.0000 Uiso R . .
H311 H 0.2287 0.7583 0.8277 0.0394 1.0000 Uiso R . .
H321 H 0.3599 0.8211 0.8981 0.0483 1.0000 Uiso R . .
H331 H 0.5581 0.7838 0.9160 0.0552 1.0000 Uiso R . .
H341 H 0.6243 0.6845 0.8587 0.0559 1.0000 Uiso R . .
H351 H 0.4923 0.6256 0.7883 0.0482 1.0000 Uiso R . .
H381 H 0.2246 0.5330 0.6525 0.0436 1.0000 Uiso R . .
H391 H 0.2361 0.4171 0.6623 0.0522 1.0000 Uiso R . .
H401 H 0.3010 0.3691 0.7711 0.0565 1.0000 Uiso R . .
H411 H 0.3498 0.4370 0.8652 0.0475 1.0000 Uiso R . .
H421 H 0.3397 0.5536 0.8533 0.0456 1.0000 Uiso R . .
H441 H 0.3907 0.6095 0.6292 0.0416 1.0000 Uiso R . .
H451 H 0.4127 0.6613 0.5165 0.0462 1.0000 Uiso R . .
H461 H 0.3008 0.7582 0.4885 0.0517 1.0000 Uiso R . .
H471 H 0.1672 0.7993 0.5720 0.0569 1.0000 Uiso R . .
H481 H 0.1456 0.7502 0.6828 0.0425 1.0000 Uiso R . .
H501 H 0.1384 0.6506 0.8814 0.0418 1.0000 Uiso R . .
H511 H -0.0631 0.6386 0.9202 0.0548 1.0000 Uiso R . .
H521 H -0.2161 0.6194 0.8356 0.0596 1.0000 Uiso R . .
H531 H -0.1673 0.6160 0.7156 0.0539 1.0000 Uiso R . .
H541 H 0.0288 0.6291 0.6787 0.0428 1.0000 Uiso R . .
H271 H -0.0623 0.4167 0.5765 0.0678 0.5000 Uiso R 2 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Fe1 P7 . 84.79(3) yes
P2 . Fe1 C10 . 136.79(8) yes
P7 . Fe1 C10 . 91.45(8) yes
P2 . Fe1 C11 . 102.32(8) yes
P7 . Fe1 C11 . 108.56(8) yes
C10 . Fe1 C11 . 38.86(10) yes
P2 . Fe1 C12 . 96.31(9) yes
P7 . Fe1 C12 . 147.72(8) yes
C10 . Fe1 C12 . 65.80(11) yes
C11 . Fe1 C12 . 39.57(10) yes
P2 . Fe1 C13 . 124.91(9) yes
P7 . Fe1 C13 . 150.17(9) yes
C10 . Fe1 C13 . 65.64(11) yes
C11 . Fe1 C13 . 65.95(11) yes
C12 . Fe1 C13 . 39.42(11) yes
P2 . Fe1 C14 . 162.42(8) yes
P7 . Fe1 C14 . 110.78(8) yes
C10 . Fe1 C14 . 39.01(10) yes
C11 . Fe1 C14 . 65.71(11) yes
C12 . Fe1 C14 . 66.20(12) yes
P2 . Fe1 B15 . 87.53(9) yes
P7 . Fe1 B15 . 91.09(9) yes
C10 . Fe1 B15 . 135.65(12) yes
C11 . Fe1 B15 . 158.57(12) yes
C12 . Fe1 B15 . 121.19(12) yes
C13 . Fe1 C14 . 39.46(11) yes
C13 . Fe1 B15 . 92.77(12) yes
C14 . Fe1 B15 . 99.87(12) yes
Fe1 . P2 C3 . 115.24(11) yes
Fe1 . P2 C4 . 120.23(10) yes
C3 . P2 C4 . 101.26(17) yes
Fe1 . P2 C5 . 111.17(9) yes
C3 . P2 C5 . 103.44(16) yes
C4 . P2 C5 . 103.56(14) yes
P2 . C3 H31 . 112.3 no
P2 . C3 H33 . 107.7 no
H31 . C3 H33 . 107.9 no
P2 . C3 H32 . 111.7 no
H31 . C3 H32 . 108.7 no
H33 . C3 H32 . 108.3 no
P2 . C4 H41 . 115.1 no
P2 . C4 H43 . 112.1 no
H41 . C4 H43 . 105.9 no
P2 . C4 H42 . 113.0 no
H41 . C4 H42 . 103.8 no
H43 . C4 H42 . 106.1 no
P2 . C5 C6 . 110.14(18) yes
P2 . C5 H51 . 106.0 no
C6 . C5 H51 . 107.7 no
P2 . C5 H52 . 110.1 no
C6 . C5 H52 . 110.0 no
H51 . C5 H52 . 112.8 no
C5 . C6 P7 . 107.78(19) yes
C5 . C6 H62 . 110.6 no
P7 . C6 H62 . 109.1 no
C5 . C6 H61 . 110.8 no
P7 . C6 H61 . 108.2 no
H62 . C6 H61 . 110.3 no
C6 . P7 Fe1 . 108.94(9) yes
C6 . P7 C8 . 102.23(13) yes
Fe1 . P7 C8 . 115.87(9) yes
C6 . P7 C9 . 107.35(13) yes
Fe1 . P7 C9 . 119.94(10) yes
C8 . P7 C9 . 100.79(13) yes
P7 . C8 H83 . 106.8 no
P7 . C8 H82 . 111.4 no
H83 . C8 H82 . 111.5 no
P7 . C8 H81 . 109.3 no
H83 . C8 H81 . 111.8 no
H82 . C8 H81 . 106.1 no
P7 . C9 H91 . 108.1 no
P7 . C9 H93 . 110.9 no
H91 . C9 H93 . 111.0 no
P7 . C9 H92 . 109.7 no
H91 . C9 H92 . 108.7 no
H93 . C9 H92 . 108.3 no
Fe1 . C10 C11 . 70.68(14) yes
Fe1 . C10 C14 . 70.42(15) yes
C11 . C10 C14 . 109.0(2) yes
Fe1 . C10 H101 . 126.4 no
C11 . C10 H101 . 124.4 no
C14 . C10 H101 . 126.5 no
Fe1 . C11 C10 . 70.46(15) yes
Fe1 . C11 C12 . 69.24(15) yes
C10 . C11 C12 . 107.5(2) yes
Fe1 . C11 H111 . 127.4 no
C10 . C11 H111 . 126.8 no
C12 . C11 H111 . 125.7 no
Fe1 . C12 C11 . 71.19(15) yes
Fe1 . C12 C13 . 70.59(15) yes
C11 . C12 C13 . 107.9(2) yes
Fe1 . C12 H121 . 123.6 no
C11 . C12 H121 . 126.7 no
C13 . C12 H121 . 125.4 no
Fe1 . C13 C12 . 70.00(15) yes
Fe1 . C13 C14 . 70.77(15) yes
C12 . C13 C14 . 108.1(2) yes
Fe1 . C13 H131 . 127.2 no
C12 . C13 H131 . 126.9 no
C14 . C13 H131 . 124.9 no
Fe1 . C14 C13 . 69.76(15) yes
Fe1 . C14 C10 . 70.57(15) yes
C13 . C14 C10 . 107.4(3) yes
Fe1 . C14 H141 . 123.0 no
C13 . C14 H141 . 127.6 no
C10 . C14 H141 . 125.0 no
Fe1 . B15 N16 . 177.4(2) yes
B15 . N16 C17 . 121.0(2) yes
B15 . N16 C18 . 122.0(2) yes
C17 . N16 C18 . 116.9(2) yes
N16 . C17 H172 . 109.4 no
N16 . C17 H171 . 110.6 no
H172 . C17 H171 . 109.4 no
N16 . C17 H173 . 109.2 no
H172 . C17 H173 . 110.3 no
H171 . C17 H173 . 107.9 no
N16 . C18 C19 . 120.0(2) yes
N16 . C18 C25 . 121.1(2) yes
C19 . C18 C25 . 119.0(2) yes
C18 . C19 C20 . 120.4(2) yes
C18 . C19 H191 . 119.4 no
C20 . C19 H191 . 120.2 no
C19 . C20 C21 . 120.3(2) yes
C19 . C20 H201 . 119.0 no
C21 . C20 H201 . 120.7 no
C20 . C21 O22 . 115.8(2) yes
C20 . C21 C24 . 119.7(2) yes
O22 . C21 C24 . 124.5(2) yes
C21 . O22 C23 . 117.1(2) yes
O22 . C23 H231 . 106.4 no
O22 . C23 H233 . 109.9 no
H231 . C23 H233 . 112.2 no
O22 . C23 H232 . 109.6 no
H231 . C23 H232 . 109.5 no
H233 . C23 H232 . 109.1 no
C21 . C24 C25 . 119.9(2) yes
C21 . C24 H241 . 121.1 no
C25 . C24 H241 . 119.0 no
C24 . C25 C18 . 120.7(2) yes
C24 . C25 H251 . 117.7 no
C18 . C25 H251 . 121.6 no
C29 2_566 C27 F26 . 117.3(4) yes
C29 2_566 C27 C28 . 122.6(3) yes
F26 . C27 C28 . 120.1(4) yes
C29 2_566 C27 C28 . 122.6(3) yes
C29 2_566 C27 H271 . 118.7 no
C28 . C27 H271 . 118.7 no
C27 . C28 C29 . 119.1(3) yes
C27 . C28 H281 . 121.3 no
C29 . C28 H281 . 119.6 no
C28 . C29 C27 2_566 118.3(3) yes
C28 . C29 H291 . 122.8 no
C27 2_566 C29 H291 . 118.9 no
C31 . C30 C35 . 114.5(2) yes
C31 . C30 B36 . 122.9(2) yes
C35 . C30 B36 . 122.5(2) yes
C30 . C31 C32 . 122.9(2) yes
C30 . C31 H311 . 118.2 no
C32 . C31 H311 . 118.8 no
C31 . C32 C33 . 120.4(3) yes
C31 . C32 H321 . 119.8 no
C33 . C32 H321 . 119.8 no
C32 . C33 C34 . 118.5(3) yes
C32 . C33 H331 . 120.4 no
C34 . C33 H331 . 121.1 no
C33 . C34 C35 . 120.5(3) yes
C33 . C34 H341 . 121.1 no
C35 . C34 H341 . 118.4 no
C30 . C35 C34 . 123.1(3) yes
C30 . C35 H351 . 118.8 no
C34 . C35 H351 . 118.1 no
C30 . B36 C37 . 111.8(2) yes
C30 . B36 C43 . 105.7(2) yes
C37 . B36 C43 . 113.8(2) yes
C30 . B36 C49 . 113.2(2) yes
C37 . B36 C49 . 101.5(2) yes
C43 . B36 C49 . 111.1(2) yes
B36 . C37 C38 . 122.9(2) yes
B36 . C37 C42 . 121.5(2) yes
C38 . C37 C42 . 114.9(2) yes
C37 . C38 C39 . 123.0(3) yes
C37 . C38 H381 . 117.7 no
C39 . C38 H381 . 119.2 no
C38 . C39 C40 . 120.0(3) yes
C38 . C39 H391 . 118.8 no
C40 . C39 H391 . 121.1 no
C39 . C40 C41 . 119.4(3) yes
C39 . C40 H401 . 122.4 no
C41 . C40 H401 . 118.2 no
C40 . C41 C42 . 119.4(3) yes
C40 . C41 H411 . 119.7 no
C42 . C41 H411 . 120.9 no
C37 . C42 C41 . 123.1(3) yes
C37 . C42 H421 . 118.1 no
C41 . C42 H421 . 118.8 no
B36 . C43 C44 . 124.1(2) yes
B36 . C43 C48 . 121.1(2) yes
C44 . C43 C48 . 114.7(2) yes
C43 . C44 C45 . 123.0(3) yes
C43 . C44 H441 . 116.9 no
C45 . C44 H441 . 120.1 no
C44 . C45 C46 . 120.1(3) yes
C44 . C45 H451 . 121.3 no
C46 . C45 H451 . 118.5 no
C45 . C46 C47 . 119.1(3) yes
C45 . C46 H461 . 121.2 no
C47 . C46 H461 . 119.6 no
C46 . C47 C48 . 120.0(3) yes
C46 . C47 H471 . 118.6 no
C48 . C47 H471 . 121.5 no
C43 . C48 C47 . 123.1(3) yes
C43 . C48 H481 . 119.3 no
C47 . C48 H481 . 117.6 no
B36 . C49 C50 . 122.9(2) yes
B36 . C49 C54 . 121.4(2) yes
C50 . C49 C54 . 115.1(2) yes
C49 . C50 C51 . 122.5(3) yes
C49 . C50 H501 . 117.5 no
C51 . C50 H501 . 120.0 no
C50 . C51 C52 . 120.3(3) yes
C50 . C51 H511 . 120.3 no
C52 . C51 H511 . 119.3 no
C51 . C52 C53 . 119.2(3) yes
C51 . C52 H521 . 121.6 no
C53 . C52 H521 . 119.2 no
C52 . C53 C54 . 119.7(3) yes
C52 . C53 H531 . 121.1 no
C54 . C53 H531 . 119.2 no
C49 . C54 C53 . 123.2(3) yes
C49 . C54 H541 . 118.9 no
C53 . C54 H541 . 117.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 P2 . 2.1782(8) yes
Fe1 P7 . 2.1609(7) yes
Fe1 C10 . 2.111(2) yes
Fe1 C11 . 2.114(3) yes
Fe1 C12 . 2.088(3) yes
Fe1 C13 . 2.095(3) yes
Fe1 C14 . 2.109(3) yes
Fe1 B15 . 1.800(3) yes
P2 C3 . 1.820(3) yes
P2 C4 . 1.806(3) yes
P2 C5 . 1.853(3) yes
C3 H31 . 0.946 no
C3 H33 . 0.961 no
C3 H32 . 0.958 no
C4 H41 . 0.967 no
C4 H43 . 0.975 no
C4 H42 . 0.966 no
C5 C6 . 1.531(4) yes
C5 H51 . 0.978 no
C5 H52 . 0.989 no
C6 P7 . 1.820(3) yes
C6 H62 . 0.956 no
C6 H61 . 0.982 no
P7 C8 . 1.821(3) yes
P7 C9 . 1.813(3) yes
C8 H83 . 0.945 no
C8 H82 . 0.966 no
C8 H81 . 0.976 no
C9 H91 . 0.959 no
C9 H93 . 0.981 no
C9 H92 . 0.973 no
C10 C11 . 1.405(4) yes
C10 C14 . 1.409(4) yes
C10 H101 . 0.998 no
C11 C12 . 1.422(4) yes
C11 H111 . 1.008 no
C12 C13 . 1.411(4) yes
C12 H121 . 0.991 no
C13 C14 . 1.420(4) yes
C13 H131 . 0.982 no
C14 H141 . 0.977 no
B15 N16 . 1.380(4) yes
N16 C17 . 1.467(3) yes
N16 C18 . 1.438(3) yes
C17 H172 . 0.982 no
C17 H171 . 0.960 no
C17 H173 . 0.965 no
C18 C19 . 1.386(3) yes
C18 C25 . 1.383(3) yes
C19 C20 . 1.385(4) yes
C19 H191 . 0.934 no
C20 C21 . 1.382(3) yes
C20 H201 . 0.934 no
C21 O22 . 1.374(3) yes
C21 C24 . 1.379(4) yes
O22 C23 . 1.428(3) yes
C23 H231 . 0.971 no
C23 H233 . 0.977 no
C23 H232 . 0.971 no
C24 C25 . 1.391(4) yes
C24 H241 . 0.936 no
C25 H251 . 0.966 no
F26 C27 . 1.217(5) yes
C27 C29 2_566 1.372(5) yes
C27 C28 . 1.364(5) yes
C27 C29 2_566 1.372(5) yes
C27 C28 . 1.364(5) yes
C27 H271 . 0.950 no
C28 C29 . 1.382(5) yes
C28 H281 . 0.955 no
C29 H291 . 0.976 no
C30 C31 . 1.405(3) yes
C30 C35 . 1.395(4) yes
C30 B36 . 1.648(4) yes
C31 C32 . 1.389(4) yes
C31 H311 . 0.942 no
C32 C33 . 1.378(4) yes
C32 H321 . 0.962 no
C33 C34 . 1.378(4) yes
C33 H331 . 0.946 no
C34 C35 . 1.390(4) yes
C34 H341 . 0.962 no
C35 H351 . 0.930 no
B36 C37 . 1.650(4) yes
B36 C43 . 1.640(4) yes
B36 C49 . 1.645(4) yes
C37 C38 . 1.393(3) yes
C37 C42 . 1.399(3) yes
C38 C39 . 1.390(4) yes
C38 H381 . 0.945 no
C39 C40 . 1.376(4) yes
C39 H391 . 0.951 no
C40 C41 . 1.382(4) yes
C40 H401 . 0.929 no
C41 C42 . 1.394(4) yes
C41 H411 . 0.937 no
C42 H421 . 0.942 no
C43 C44 . 1.401(4) yes
C43 C48 . 1.408(4) yes
C44 C45 . 1.392(4) yes
C44 H441 . 0.952 no
C45 C46 . 1.382(4) yes
C45 H451 . 0.957 no
C46 C47 . 1.383(4) yes
C46 H461 . 0.974 no
C47 C48 . 1.390(4) yes
C47 H471 . 0.924 no
C48 H481 . 0.945 no
C49 C50 . 1.399(3) yes
C49 C54 . 1.399(4) yes
C50 C51 . 1.394(4) yes
C50 H501 . 0.950 no
C51 C52 . 1.382(4) yes
C51 H511 . 0.965 no
C52 C53 . 1.379(4) yes
C52 H521 . 0.940 no
C53 C54 . 1.394(4) yes
C53 H531 . 0.929 no
C54 H541 . 0.946 no
