#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105089.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_7105089
loop_
_publ_author_name
'Ian R. Morgan'
'Angela Di Paolo'
'Dragoslav Vidovic'
'Ian A. Fallis'
'Simon Aldridge'
_publ_section_title
;
 Facile syntheses of dissymmetric ferrocene-functionalized Lewis acids
 and acid--base pairs
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7288
_journal_page_last               7290
_journal_paper_doi               10.1039/b917304h
_journal_year                    2009
_chemical_formula_moiety         'C40 H40 B1 Fe1 P1'
_chemical_formula_sum            'C40 H40 B Fe P'
_chemical_formula_weight         618.39
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-07-23
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                103.6776(11)
_cell_angle_beta                 98.4755(11)
_cell_angle_gamma                95.9081(11)
_cell_formula_units_Z            2
_cell_length_a                   10.8437(3)
_cell_length_b                   11.0155(3)
_cell_length_c                   13.9298(4)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1582.54(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_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 0.991
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24749
_diffrn_reflns_theta_full        26.626
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         5.102
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.03
_refine_ls_extinction_coef       46(16)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9560
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000422
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 1.11P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1057
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4419
_reflns_number_total             7156
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      21.19
_oxford_refine_ls_r_factor_ref   0.1073
_oxford_refine_ls_scale          0.22569(16)
_oxford_reflns_number_all        7156
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 059imdv08
_cod_data_source_file            b917304h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C40 H40 B1 Fe1 P1'
_cod_database_code               7105089
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.45240(4) 0.49563(4) 0.19954(3) 0.0213 1.0000 Uani . . . . . . .
C2 C 0.2796(2) 0.5599(2) 0.20993(19) 0.0186 1.0000 Uani . . . . . . .
C3 C 0.3651(2) 0.6441(2) 0.17374(19) 0.0189 1.0000 Uani . . . . . . .
C4 C 0.3957(2) 0.5726(2) 0.0830(2) 0.0215 1.0000 Uani . . . . . . .
C5 C 0.3359(2) 0.4468(2) 0.06194(19) 0.0220 1.0000 Uani . . . . . . .
C6 C 0.2671(2) 0.4379(2) 0.13934(19) 0.0213 1.0000 Uani . . . . . . .
P7 P 0.42676(6) 0.80995(6) 0.23523(5) 0.0207 1.0000 Uani . . . . . . .
C8 C 0.5377(2) 0.8407(2) 0.1525(2) 0.0217 1.0000 Uani . . . . . . .
C9 C 0.5033(3) 0.8602(2) 0.0583(2) 0.0246 1.0000 Uani . . . . . . .
C10 C 0.5942(3) 0.8843(3) 0.0012(2) 0.0301 1.0000 Uani . . . . . . .
C11 C 0.7205(3) 0.8896(3) 0.0391(2) 0.0333 1.0000 Uani . . . . . . .
C12 C 0.7558(3) 0.8697(3) 0.1324(2) 0.0362 1.0000 Uani . . . . . . .
C13 C 0.6656(3) 0.8456(3) 0.1891(2) 0.0298 1.0000 Uani . . . . . . .
C14 C 0.2964(2) 0.8911(2) 0.1946(2) 0.0213 1.0000 Uani . . . . . . .
C15 C 0.1926(3) 0.8340(3) 0.1211(2) 0.0283 1.0000 Uani . . . . . . .
C16 C 0.0944(3) 0.9004(3) 0.0987(2) 0.0364 1.0000 Uani . . . . . . .
C17 C 0.0988(3) 1.0246(3) 0.1501(2) 0.0388 1.0000 Uani . . . . . . .
C18 C 0.2019(3) 1.0841(3) 0.2223(2) 0.0381 1.0000 Uani . . . . . . .
C19 C 0.2997(3) 1.0176(3) 0.2451(2) 0.0295 1.0000 Uani . . . . . . .
B20 B 0.1971(3) 0.5863(3) 0.2931(2) 0.0215 1.0000 Uani . . . . . . .
C21 C 0.2004(2) 0.7248(2) 0.36314(19) 0.0216 1.0000 Uani . . . . . . .
C22 C 0.3071(2) 0.7947(2) 0.43319(19) 0.0216 1.0000 Uani . . . . . . .
C23 C 0.3087(3) 0.9212(3) 0.4807(2) 0.0255 1.0000 Uani . . . . . . .
C24 C 0.2073(3) 0.9843(3) 0.4620(2) 0.0251 1.0000 Uani . . . . . . .
C25 C 0.0991(3) 0.9145(3) 0.3986(2) 0.0266 1.0000 Uani . . . . . . .
C26 C 0.0929(2) 0.7866(3) 0.35042(19) 0.0223 1.0000 Uani . . . . . . .
C27 C -0.0291(3) 0.7214(3) 0.2843(2) 0.0335 1.0000 Uani . . . . . . .
C28 C 0.2139(3) 1.1238(3) 0.5073(2) 0.0371 1.0000 Uani . . . . . . .
C29 C 0.4202(3) 0.7344(3) 0.4623(2) 0.0286 1.0000 Uani . . . . . . .
C30 C 0.0963(2) 0.4728(2) 0.29559(19) 0.0191 1.0000 Uani . . . . . . .
C31 C 0.0005(2) 0.4121(2) 0.2123(2) 0.0239 1.0000 Uani . . . . . . .
C32 C -0.0163(3) 0.4496(3) 0.1137(2) 0.0272 1.0000 Uani . . . . . . .
C33 C -0.0897(3) 0.3155(3) 0.2193(2) 0.0289 1.0000 Uani . . . . . . .
C34 C -0.0898(3) 0.2764(3) 0.3061(2) 0.0305 1.0000 Uani . . . . . . .
C35 C 0.0047(3) 0.3344(3) 0.3885(2) 0.0301 1.0000 Uani . . . . . . .
C36 C 0.0965(3) 0.4300(3) 0.3837(2) 0.0240 1.0000 Uani . . . . . . .
C37 C 0.1974(3) 0.4855(3) 0.4750(2) 0.0328 1.0000 Uani . . . . . . .
C38 C -0.1917(3) 0.1760(3) 0.3139(3) 0.0513 1.0000 Uani . . . . . . .
C39 C 0.6080(3) 0.5571(3) 0.3110(2) 0.0323 1.0000 Uani . . . . . . .
C40 C 0.6449(3) 0.5115(3) 0.2173(2) 0.0327 1.0000 Uani . . . . . . .
C41 C 0.5906(3) 0.3830(3) 0.1796(2) 0.0309 1.0000 Uani . . . . . . .
C42 C 0.5197(3) 0.3500(3) 0.2495(2) 0.0330 1.0000 Uani . . . . . . .
C43 C 0.5303(3) 0.4581(3) 0.3311(2) 0.0320 1.0000 Uani . . . . . . .
H41 H 0.4514 0.6069 0.0426 0.0291 1.0000 Uiso R . . . . . .
H51 H 0.3419 0.3766 0.0039 0.0270 1.0000 Uiso R . . . . . .
H61 H 0.2168 0.3597 0.1449 0.0269 1.0000 Uiso R . . . . . .
H91 H 0.4161 0.8582 0.0326 0.0353 1.0000 Uiso R . . . . . .
H101 H 0.5689 0.8980 -0.0633 0.0393 1.0000 Uiso R . . . . . .
H111 H 0.7833 0.9064 0.0009 0.0469 1.0000 Uiso R . . . . . .
H121 H 0.8419 0.8717 0.1579 0.0451 1.0000 Uiso R . . . . . .
H131 H 0.6916 0.8332 0.2548 0.0380 1.0000 Uiso R . . . . . .
H151 H 0.1890 0.7478 0.0853 0.0394 1.0000 Uiso R . . . . . .
H161 H 0.0237 0.8602 0.0481 0.0526 1.0000 Uiso R . . . . . .
H171 H 0.0309 1.0699 0.1369 0.0559 1.0000 Uiso R . . . . . .
H181 H 0.2059 1.1707 0.2572 0.0552 1.0000 Uiso R . . . . . .
H191 H 0.3712 1.0587 0.2970 0.0421 1.0000 Uiso R . . . . . .
H231 H 0.3811 0.9653 0.5272 0.0350 1.0000 Uiso R . . . . . .
H251 H 0.0267 0.9544 0.3874 0.0361 1.0000 Uiso R . . . . . .
H273 H -0.0939 0.7736 0.2932 0.0531 1.0000 Uiso R . . . . . .
H272 H -0.0551 0.6420 0.3016 0.0531 1.0000 Uiso R . . . . . .
H271 H -0.0200 0.7012 0.2145 0.0530 1.0000 Uiso R . . . . . .
H281 H 0.1345 1.1432 0.5252 0.0550 1.0000 Uiso R . . . . . .
H282 H 0.2779 1.1511 0.5672 0.0552 1.0000 Uiso R . . . . . .
H283 H 0.2347 1.1709 0.4593 0.0554 1.0000 Uiso R . . . . . .
H293 H 0.4968 0.7923 0.4713 0.0465 1.0000 Uiso R . . . . . .
H292 H 0.4159 0.7113 0.5253 0.0461 1.0000 Uiso R . . . . . .
H291 H 0.4227 0.6589 0.4104 0.0459 1.0000 Uiso R . . . . . .
H321 H -0.1008 0.4666 0.0972 0.0460 1.0000 Uiso R . . . . . .
H322 H 0.0413 0.5239 0.1178 0.0460 1.0000 Uiso R . . . . . .
H323 H -0.0011 0.3809 0.0596 0.0463 1.0000 Uiso R . . . . . .
H331 H -0.1534 0.2769 0.1623 0.0382 1.0000 Uiso R . . . . . .
H351 H 0.0069 0.3085 0.4493 0.0416 1.0000 Uiso R . . . . . .
H371 H 0.1810 0.4501 0.5300 0.0550 1.0000 Uiso R . . . . . .
H372 H 0.2018 0.5761 0.4966 0.0551 1.0000 Uiso R . . . . . .
H373 H 0.2787 0.4664 0.4606 0.0549 1.0000 Uiso R . . . . . .
H383 H -0.1560 0.1170 0.3472 0.0842 1.0000 Uiso R . . . . . .
H382 H -0.2524 0.2130 0.3510 0.0842 1.0000 Uiso R . . . . . .
H381 H -0.2369 0.1278 0.2474 0.0842 1.0000 Uiso R . . . . . .
H401 H 0.6975 0.5607 0.1833 0.0410 1.0000 Uiso R . . . . . .
H421 H 0.4696 0.2659 0.2419 0.0399 1.0000 Uiso R . . . . . .
H431 H 0.4903 0.4624 0.3914 0.0452 1.0000 Uiso R . . . . . .
H391 H 0.6307 0.6448 0.3542 0.0401 1.0000 Uiso R . . . . . .
H411 H 0.5993 0.3264 0.1148 0.0421 1.0000 Uiso R . . . . . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Fe1 . C3 . 41.64(9) yes
C2 . Fe1 . C4 . 68.94(10) yes
C3 . Fe1 . C4 . 40.74(10) yes
C2 . Fe1 . C5 . 68.99(10) yes
C3 . Fe1 . C5 . 68.74(10) yes
C4 . Fe1 . C5 . 40.27(10) yes
C2 . Fe1 . C6 . 41.11(10) yes
C3 . Fe1 . C6 . 69.10(10) yes
C4 . Fe1 . C6 . 68.00(10) yes
C5 . Fe1 . C6 . 40.50(10) yes
C2 . Fe1 . C39 . 123.19(11) yes
C3 . Fe1 . C39 . 110.95(11) yes
C4 . Fe1 . C39 . 128.13(11) yes
C5 . Fe1 . C39 . 162.53(11) yes
C6 . Fe1 . C39 . 156.85(11) yes
C2 . Fe1 . C40 . 155.79(11) yes
C3 . Fe1 . C40 . 119.19(11) yes
C4 . Fe1 . C40 . 106.15(11) yes
C5 . Fe1 . C40 . 123.44(11) yes
C6 . Fe1 . C40 . 160.87(11) yes
C2 . Fe1 . C41 . 163.50(11) yes
C3 . Fe1 . C41 . 151.10(11) yes
C4 . Fe1 . C41 . 115.64(11) yes
C5 . Fe1 . C41 . 103.69(11) yes
C6 . Fe1 . C41 . 124.02(11) yes
C2 . Fe1 . C42 . 128.33(11) yes
C3 . Fe1 . C42 . 168.16(11) yes
C4 . Fe1 . C42 . 149.50(11) yes
C5 . Fe1 . C42 . 116.25(11) yes
C6 . Fe1 . C42 . 107.17(12) yes
C2 . Fe1 . C43 . 111.35(11) yes
C3 . Fe1 . C43 . 131.02(11) yes
C4 . Fe1 . C43 . 167.24(11) yes
C5 . Fe1 . C43 . 152.44(11) yes
C6 . Fe1 . C43 . 121.18(11) yes
C39 . Fe1 . C40 . 40.36(11) yes
C39 . Fe1 . C41 . 67.74(12) yes
C40 . Fe1 . C41 . 40.48(11) yes
C39 . Fe1 . C42 . 67.79(12) yes
C40 . Fe1 . C42 . 68.07(12) yes
C41 . Fe1 . C42 . 40.36(11) yes
C39 . Fe1 . C43 . 40.30(11) yes
C40 . Fe1 . C43 . 68.06(12) yes
C41 . Fe1 . C43 . 67.93(12) yes
C42 . Fe1 . C43 . 40.47(11) yes
Fe1 . C2 . C3 . 67.91(13) yes
Fe1 . C2 . C6 . 67.57(14) yes
C3 . C2 . C6 . 105.1(2) yes
Fe1 . C2 . B20 . 135.29(19) yes
C3 . C2 . B20 . 132.0(2) yes
C6 . C2 . B20 . 122.2(2) yes
C2 . C3 . Fe1 . 70.45(14) yes
C2 . C3 . C4 . 107.8(2) yes
Fe1 . C3 . C4 . 69.64(15) yes
C2 . C3 . P7 . 126.65(18) yes
Fe1 . C3 . P7 . 123.88(13) yes
C4 . C3 . P7 . 125.57(19) yes
C3 . C4 . Fe1 . 69.62(15) yes
C3 . C4 . C5 . 109.3(2) yes
Fe1 . C4 . C5 . 70.05(15) yes
C3 . C4 . H41 . 124.5 no
Fe1 . C4 . H41 . 125.8 no
C5 . C4 . H41 . 126.2 no
C4 . C5 . Fe1 . 69.69(15) yes
C4 . C5 . C6 . 107.7(2) yes
Fe1 . C5 . C6 . 68.96(15) yes
C4 . C5 . H51 . 126.4 no
Fe1 . C5 . H51 . 126.1 no
C6 . C5 . H51 . 125.9 no
C2 . C6 . C5 . 110.0(2) yes
C2 . C6 . Fe1 . 71.32(14) yes
C5 . C6 . Fe1 . 70.54(15) yes
C2 . C6 . H61 . 124.4 no
C5 . C6 . H61 . 125.6 no
Fe1 . C6 . H61 . 125.0 no
C3 . P7 . C8 . 99.84(11) yes
C3 . P7 . C14 . 102.08(12) yes
C8 . P7 . C14 . 101.18(12) yes
P7 . C8 . C9 . 124.8(2) yes
P7 . C8 . C13 . 116.8(2) yes
C9 . C8 . C13 . 118.4(2) yes
C8 . C9 . C10 . 120.9(3) yes
C8 . C9 . H91 . 119.2 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . C11 . 119.9(3) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 120.3 no
C10 . C11 . C12 . 119.7(3) yes
C10 . C11 . H111 . 120.6 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C13 . 120.4(3) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.7 no
C8 . C13 . C12 . 120.7(3) yes
C8 . C13 . H131 . 119.7 no
C12 . C13 . H131 . 119.6 no
P7 . C14 . C15 . 124.6(2) yes
P7 . C14 . C19 . 117.4(2) yes
C15 . C14 . C19 . 118.0(3) yes
C14 . C15 . C16 . 120.9(3) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 120.2(3) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.0(3) yes
C16 . C17 . H171 . 120.7 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 119.8(3) yes
C17 . C18 . H181 . 120.2 no
C19 . C18 . H181 . 120.0 no
C14 . C19 . C18 . 121.1(3) yes
C14 . C19 . H191 . 119.0 no
C18 . C19 . H191 . 119.9 no
C2 . B20 . C21 . 122.0(2) yes
C2 . B20 . C30 . 116.6(2) yes
C21 . B20 . C30 . 121.0(2) yes
B20 . C21 . C22 . 124.5(2) yes
B20 . C21 . C26 . 118.4(2) yes
C22 . C21 . C26 . 117.0(2) yes
C21 . C22 . C23 . 120.9(2) yes
C21 . C22 . C29 . 121.7(2) yes
C23 . C22 . C29 . 117.4(2) yes
C22 . C23 . C24 . 121.9(3) yes
C22 . C23 . H231 . 119.0 no
C24 . C23 . H231 . 119.1 no
C23 . C24 . C25 . 117.6(2) yes
C23 . C24 . C28 . 121.5(3) yes
C25 . C24 . C28 . 121.0(3) yes
C24 . C25 . C26 . 122.2(3) yes
C24 . C25 . H251 . 119.3 no
C26 . C25 . H251 . 118.5 no
C21 . C26 . C25 . 120.1(2) yes
C21 . C26 . C27 . 122.7(2) yes
C25 . C26 . C27 . 117.3(2) yes
C26 . C27 . H273 . 110.6 no
C26 . C27 . H272 . 109.7 no
H273 . C27 . H272 . 108.5 no
C26 . C27 . H271 . 110.6 no
H273 . C27 . H271 . 109.2 no
H272 . C27 . H271 . 108.2 no
C24 . C28 . H281 . 110.8 no
C24 . C28 . H282 . 110.3 no
H281 . C28 . H282 . 108.4 no
C24 . C28 . H283 . 110.0 no
H281 . C28 . H283 . 108.5 no
H282 . C28 . H283 . 108.7 no
C22 . C29 . H293 . 110.5 no
C22 . C29 . H292 . 110.0 no
H293 . C29 . H292 . 108.4 no
C22 . C29 . H291 . 109.8 no
H293 . C29 . H291 . 109.1 no
H292 . C29 . H291 . 108.9 no
B20 . C30 . C31 . 122.4(2) yes
B20 . C30 . C36 . 120.6(2) yes
C31 . C30 . C36 . 117.0(2) yes
C30 . C31 . C32 . 123.8(2) yes
C30 . C31 . C33 . 120.4(3) yes
C32 . C31 . C33 . 115.7(3) yes
C31 . C32 . H321 . 109.8 no
C31 . C32 . H322 . 111.0 no
H321 . C32 . H322 . 108.7 no
C31 . C32 . H323 . 110.2 no
H321 . C32 . H323 . 108.5 no
H322 . C32 . H323 . 108.5 no
C31 . C33 . C34 . 122.0(3) yes
C31 . C33 . H331 . 118.6 no
C34 . C33 . H331 . 119.3 no
C33 . C34 . C35 . 118.2(3) yes
C33 . C34 . C38 . 121.3(3) yes
C35 . C34 . C38 . 120.4(3) yes
C34 . C35 . C36 . 121.2(3) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.1 no
C30 . C36 . C35 . 121.2(3) yes
C30 . C36 . C37 . 120.9(2) yes
C35 . C36 . C37 . 118.0(3) yes
C36 . C37 . H371 . 110.6 no
C36 . C37 . H372 . 111.3 no
H371 . C37 . H372 . 108.6 no
C36 . C37 . H373 . 110.5 no
H371 . C37 . H373 . 107.5 no
H372 . C37 . H373 . 108.3 no
C34 . C38 . H383 . 110.8 no
C34 . C38 . H382 . 111.0 no
H383 . C38 . H382 . 108.2 no
C34 . C38 . H381 . 111.4 no
H383 . C38 . H381 . 107.5 no
H382 . C38 . H381 . 107.7 no
Fe1 . C39 . C40 . 69.73(16) yes
Fe1 . C39 . C43 . 69.89(17) yes
C40 . C39 . C43 . 108.5(3) yes
Fe1 . C39 . H391 . 124.7 no
C40 . C39 . H391 . 125.5 no
C43 . C39 . H391 . 126.0 no
C39 . C40 . Fe1 . 69.91(16) yes
C39 . C40 . C41 . 107.6(3) yes
Fe1 . C40 . C41 . 69.79(16) yes
C39 . C40 . H401 . 126.4 no
Fe1 . C40 . H401 . 124.7 no
C41 . C40 . H401 . 126.0 no
C40 . C41 . Fe1 . 69.73(15) yes
C40 . C41 . C42 . 108.2(3) yes
Fe1 . C41 . C42 . 69.86(16) yes
C40 . C41 . H411 . 126.0 no
Fe1 . C41 . H411 . 125.1 no
C42 . C41 . H411 . 125.8 no
C41 . C42 . Fe1 . 69.78(16) yes
C41 . C42 . C43 . 108.0(3) yes
Fe1 . C42 . C43 . 69.83(16) yes
C41 . C42 . H421 . 125.8 no
Fe1 . C42 . H421 . 125.0 no
C43 . C42 . H421 . 126.2 no
C42 . C43 . C39 . 107.7(3) yes
C42 . C43 . Fe1 . 69.71(17) yes
C39 . C43 . Fe1 . 69.82(17) yes
C42 . C43 . H431 . 125.6 no
C39 . C43 . H431 . 126.6 no
Fe1 . C43 . H431 . 126.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C2 . 2.083(2) yes
Fe1 . C3 . 2.048(3) yes
Fe1 . C4 . 2.049(3) yes
Fe1 . C5 . 2.053(3) yes
Fe1 . C6 . 2.033(3) yes
Fe1 . C39 . 2.052(3) yes
Fe1 . C40 . 2.050(3) yes
Fe1 . C41 . 2.051(3) yes
Fe1 . C42 . 2.052(3) yes
Fe1 . C43 . 2.053(3) yes
C2 . C3 . 1.469(3) yes
C2 . C6 . 1.446(3) yes
C2 . B20 . 1.558(4) yes
C3 . C4 . 1.426(3) yes
C3 . P7 . 1.832(3) yes
C4 . C5 . 1.412(4) yes
C4 . H41 . 0.989 no
C5 . C6 . 1.414(3) yes
C5 . H51 . 0.993 no
C6 . H61 . 0.996 no
P7 . C8 . 1.844(3) yes
P7 . C14 . 1.839(3) yes
C8 . C9 . 1.383(4) yes
C8 . C13 . 1.396(4) yes
C9 . C10 . 1.397(4) yes
C9 . H91 . 0.956 no
C10 . C11 . 1.383(4) yes
C10 . H101 . 0.952 no
C11 . C12 . 1.375(4) yes
C11 . H111 . 0.953 no
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.945 no
C13 . H131 . 0.963 no
C14 . C15 . 1.386(4) yes
C14 . C19 . 1.398(4) yes
C15 . C16 . 1.392(4) yes
C15 . H151 . 0.956 no
C16 . C17 . 1.378(4) yes
C16 . H161 . 0.951 no
C17 . C18 . 1.377(5) yes
C17 . H171 . 0.951 no
C18 . C19 . 1.391(4) yes
C18 . H181 . 0.955 no
C19 . H191 . 0.967 no
B20 . C21 . 1.598(4) yes
B20 . C30 . 1.584(4) yes
C21 . C22 . 1.418(4) yes
C21 . C26 . 1.419(4) yes
C22 . C23 . 1.392(4) yes
C22 . C29 . 1.503(4) yes
C23 . C24 . 1.385(4) yes
C23 . H231 . 0.946 no
C24 . C25 . 1.391(4) yes
C24 . C28 . 1.507(4) yes
C25 . C26 . 1.400(4) yes
C25 . H251 . 0.949 no
C26 . C27 . 1.500(4) yes
C27 . H273 . 0.957 no
C27 . H272 . 0.985 no
C27 . H271 . 0.967 no
C28 . H281 . 0.962 no
C28 . H282 . 0.967 no
C28 . H283 . 0.975 no
C29 . H293 . 0.967 no
C29 . H292 . 0.976 no
C29 . H291 . 0.970 no
C30 . C31 . 1.416(4) yes
C30 . C36 . 1.415(4) yes
C31 . C32 . 1.516(4) yes
C31 . C33 . 1.400(4) yes
C32 . H321 . 0.959 no
C32 . H322 . 0.963 no
C32 . H323 . 0.980 no
C33 . C34 . 1.377(4) yes
C33 . H331 . 0.952 no
C34 . C35 . 1.395(4) yes
C34 . C38 . 1.514(4) yes
C35 . C36 . 1.394(4) yes
C35 . H351 . 0.953 no
C36 . C37 . 1.507(4) yes
C37 . H371 . 0.968 no
C37 . H372 . 0.965 no
C37 . H373 . 0.965 no
C38 . H383 . 0.963 no
C38 . H382 . 0.961 no
C38 . H381 . 0.980 no
C39 . C40 . 1.415(4) yes
C39 . C43 . 1.414(4) yes
C39 . H391 . 0.994 no
C40 . C41 . 1.419(4) yes
C40 . H401 . 0.989 no
C41 . C42 . 1.415(4) yes
C41 . H411 . 0.992 no
C42 . C43 . 1.420(4) yes
C42 . H421 . 0.998 no
C43 . H431 . 0.995 no
