#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314452.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_4314452
loop_
_publ_author_name
'Alexander E. J. Broomsgrove'
'David A. Addy'
'Angela Di Paolo'
'Ian R. Morgan'
'Christopher Bresner'
'Victoria Chislett'
'Ian A. Fallis'
'Amber L. Thompson'
'Dragoslav Vidovic'
'Simon Aldridge'
_publ_contact_author             'Simon Aldridge'
_publ_contact_author_email       Simon.Aldridge@chem.ox.ac.uk
_publ_section_title
;
 Evaluation of Electronics, Electrostatics and Hydrogen Bond Cooperativity
 in the Binding of Cyanide and Fluoride by Lewis Acidic Ferrocenylboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              157
_journal_page_last               173
_journal_paper_doi               10.1021/ic901673u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C33 H38 B1 F9 Fe1 K1 N1 O6'
_chemical_formula_sum            'C33 H38 B F9 Fe K N O6'
_chemical_formula_weight         821.41
_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             09-07-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                102.9276(8)
_cell_angle_beta                 101.1335(9)
_cell_angle_gamma                100.6566(9)
_cell_formula_units_Z            2
_cell_length_a                   11.7599(2)
_cell_length_b                   11.9146(2)
_cell_length_c                   14.1449(3)
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1840.60(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36759
_diffrn_reflns_theta_full        26.365
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         5.102
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.98
_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            pale_yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.002367
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.00P)² + 0.06P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0647
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5982
_reflns_number_total             8362
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.40
_oxford_diffrn_Wilson_scale      7.97
_oxford_refine_ls_r_factor_ref   0.0517
_oxford_refine_ls_scale          0.3753(7)
_oxford_reflns_number_all        8362
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 035abdv08
_cod_data_source_file            ic901673u_si_002_09.cif
_cod_data_source_block           '[K(18-crown-6)]+[15.CN]-'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C33 H38 B1 F9 Fe1 K1 N1 O6'
_cod_database_code               4314452
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 0.46746(4) 0.34700(4) 0.20846(3) 0.0273 1.0000 Uani . . . . . . .
C2 C 0.3293(3) 0.2826(3) 0.2702(2) 0.0243 1.0000 Uani . . . . . . .
C3 C 0.3067(3) 0.2246(3) 0.1657(2) 0.0285 1.0000 Uani . . . . . . .
C4 C 0.4012(3) 0.1693(3) 0.1479(3) 0.0348 1.0000 Uani . . . . . . .
C5 C 0.4843(3) 0.1928(3) 0.2415(3) 0.0343 1.0000 Uani . . . . . . .
C6 C 0.4403(3) 0.2623(3) 0.3152(2) 0.0304 1.0000 Uani . . . . . . .
B7 B 0.2439(3) 0.3529(3) 0.3269(3) 0.0272 1.0000 Uani . . . . . . .
C8 C 0.1071(3) 0.2635(3) 0.3049(2) 0.0226 1.0000 Uani . . . . . . .
C9 C 0.0855(3) 0.1379(3) 0.2867(2) 0.0244 1.0000 Uani . . . . . . .
C10 C -0.0248(3) 0.0615(3) 0.2391(2) 0.0305 1.0000 Uani . . . . . . .
C11 C -0.1236(3) 0.1055(3) 0.2119(2) 0.0312 1.0000 Uani . . . . . . .
C12 C -0.1119(3) 0.2261(3) 0.2416(2) 0.0266 1.0000 Uani . . . . . . .
C13 C -0.0006(3) 0.3021(3) 0.2891(2) 0.0251 1.0000 Uani . . . . . . .
C14 C -0.0096(3) 0.4292(3) 0.3266(2) 0.0308 1.0000 Uani . . . . . . .
F15 F 0.08396(18) 0.50130(17) 0.39435(15) 0.0429 1.0000 Uani . . . . . . .
F16 F -0.03419(18) 0.48135(17) 0.25162(15) 0.0398 1.0000 Uani . . . . . . .
F17 F -0.10293(18) 0.43038(18) 0.36928(15) 0.0434 1.0000 Uani . . . . . . .
C22 C 0.1788(3) 0.0749(3) 0.3229(3) 0.0321 1.0000 Uani . . . . . . .
F23 F 0.22983(18) 0.02527(17) 0.25289(16) 0.0414 1.0000 Uani . . . . . . .
F24 F 0.26575(17) 0.14194(17) 0.40172(15) 0.0379 1.0000 Uani . . . . . . .
F25 F 0.12694(18) -0.01716(18) 0.35441(17) 0.0467 1.0000 Uani . . . . . . .
C26 C 0.2238(3) 0.4520(3) 0.2672(3) 0.0322 1.0000 Uani . . . . . . .
N27 N 0.2112(3) 0.5203(3) 0.2227(3) 0.0462 1.0000 Uani . . . . . . .
C28 C 0.3088(3) 0.4170(3) 0.4444(3) 0.0400 1.0000 Uani . . . . . . .
C29 C 0.5271(4) 0.4193(4) 0.1028(3) 0.0477 1.0000 Uani . . . . . . .
C30 C 0.6230(3) 0.4171(3) 0.1780(3) 0.0426 1.0000 Uani . . . . . . .
C31 C 0.6126(3) 0.4841(4) 0.2708(3) 0.0485 1.0000 Uani . . . . . . .
C32 C 0.5074(4) 0.5270(3) 0.2504(4) 0.0557 1.0000 Uani . . . . . . .
C33 C 0.4557(4) 0.4858(4) 0.1475(4) 0.0525 1.0000 Uani . . . . . . .
K34 K 0.14197(6) 0.73452(6) 0.25472(5) 0.0303 1.0000 Uani . . . . . . .
O35 O 0.0562(3) 0.7739(2) 0.42669(18) 0.0463 1.0000 Uani . . . . . . .
C36 C -0.0537(4) 0.8064(4) 0.4223(3) 0.0537 1.0000 Uani . . . . . . .
C37 C -0.1412(4) 0.7312(3) 0.3287(4) 0.0550 1.0000 Uani . . . . . . .
O38 O -0.1025(2) 0.7506(2) 0.2433(2) 0.0437 1.0000 Uani . . . . . . .
C39 C -0.1795(4) 0.6715(4) 0.1534(3) 0.0543 1.0000 Uani . . . . . . .
C40 C -0.1362(4) 0.6945(4) 0.0667(3) 0.0563 1.0000 Uani . . . . . . .
O41 O -0.0222(3) 0.6706(2) 0.07178(18) 0.0511 1.0000 Uani . . . . . . .
C42 C 0.0214(5) 0.6886(5) -0.0122(3) 0.0724 1.0000 Uani . . . . . . .
C43 C 0.1443(5) 0.6697(4) 0.0016(3) 0.0698 1.0000 Uani . . . . . . .
O44 O 0.2207(3) 0.7611(2) 0.0836(2) 0.0538 1.0000 Uani . . . . . . .
C45 C 0.3418(5) 0.7589(4) 0.0913(4) 0.0652 1.0000 Uani . . . . . . .
C46 C 0.4161(4) 0.8425(4) 0.1863(5) 0.0733 1.0000 Uani . . . . . . .
O47 O 0.3855(2) 0.8017(2) 0.2675(2) 0.0569 1.0000 Uani . . . . . . .
C48 C 0.4618(4) 0.8653(4) 0.3608(5) 0.0746 1.0000 Uani . . . . . . .
C49 C 0.4183(4) 0.8158(4) 0.4389(4) 0.0741 1.0000 Uani . . . . . . .
O50 O 0.3061(3) 0.8415(2) 0.4443(2) 0.0546 1.0000 Uani . . . . . . .
C51 C 0.2566(5) 0.7994(4) 0.5170(3) 0.0671 1.0000 Uani . . . . . . .
C52 C 0.1418(5) 0.8352(4) 0.5180(3) 0.0632 1.0000 Uani . . . . . . .
C60 C -0.24098(18) 0.0256(2) 0.1595(2) 0.0523 1.0000 Uani D . . . . . .
F60 F -0.3166(3) 0.0780(3) 0.1074(3) 0.0404(11) 0.568(8) Uiso D . P . 2 . .
F61 F -0.2459(3) -0.0787(4) 0.1076(3) 0.0533(14) 0.568(8) Uiso D . P . 2 . .
F62 F -0.2997(4) -0.0043(4) 0.2343(3) 0.0701(16) 0.568(8) Uiso D . P . 2 . .
F70 F -0.3300(4) 0.0685(4) 0.1418(4) 0.0443(15) 0.432(8) Uiso D . P . 1 . .
F71 F -0.2268(4) -0.0459(5) 0.0691(4) 0.0521(18) 0.432(8) Uiso D . P . 1 . .
F72 F -0.2757(5) -0.0591(6) 0.2024(5) 0.085(2) 0.432(8) Uiso D . P . 1 . .
H101 H -0.0338 -0.0207 0.2263 0.0370 1.0000 Uiso R . . . . . .
H121 H -0.1791 0.2563 0.2302 0.0319 1.0000 Uiso R . . . . . .
H291 H 0.5093 0.3774 0.0326 0.0573 1.0000 Uiso R . . . . . .
H301 H 0.6861 0.3771 0.1680 0.0521 1.0000 Uiso R . . . . . .
H321 H 0.4767 0.5752 0.3005 0.0680 1.0000 Uiso R . . . . . .
H331 H 0.3807 0.4986 0.1135 0.0632 1.0000 Uiso R . . . . . .
H361 H -0.0432 0.8894 0.4222 0.0643 1.0000 Uiso R . . . . . .
H362 H -0.0832 0.7953 0.4798 0.0650 1.0000 Uiso R . . . . . .
H371 H -0.2182 0.7504 0.3273 0.0660 1.0000 Uiso R . . . . . .
H372 H -0.1480 0.6481 0.3280 0.0655 1.0000 Uiso R . . . . . .
H391 H -0.2601 0.6826 0.1467 0.0659 1.0000 Uiso R . . . . . .
H392 H -0.1797 0.5901 0.1551 0.0658 1.0000 Uiso R . . . . . .
H401 H -0.1310 0.7764 0.0659 0.0679 1.0000 Uiso R . . . . . .
H402 H -0.1913 0.6433 0.0054 0.0681 1.0000 Uiso R . . . . . .
H421 H 0.0217 0.7692 -0.0160 0.0869 1.0000 Uiso R . . . . . .
H422 H -0.0299 0.6318 -0.0742 0.0869 1.0000 Uiso R . . . . . .
H431 H 0.1727 0.6726 -0.0585 0.0841 1.0000 Uiso R . . . . . .
H432 H 0.1475 0.5924 0.0152 0.0841 1.0000 Uiso R . . . . . .
H451 H 0.3669 0.7812 0.0345 0.0783 1.0000 Uiso R . . . . . .
H452 H 0.3497 0.6779 0.0899 0.0781 1.0000 Uiso R . . . . . .
H461 H 0.4032 0.9218 0.1905 0.0869 1.0000 Uiso R . . . . . .
H462 H 0.4998 0.8446 0.1895 0.0871 1.0000 Uiso R . . . . . .
H481 H 0.4616 0.9487 0.3725 0.0918 1.0000 Uiso R . . . . . .
H482 H 0.5436 0.8579 0.3614 0.0923 1.0000 Uiso R . . . . . .
H491 H 0.4758 0.8521 0.5026 0.0868 1.0000 Uiso R . . . . . .
H492 H 0.4098 0.7294 0.4223 0.0863 1.0000 Uiso R . . . . . .
H511 H 0.3121 0.8342 0.5824 0.0799 1.0000 Uiso R . . . . . .
H512 H 0.2428 0.7130 0.5011 0.0797 1.0000 Uiso R . . . . . .
H522 H 0.1548 0.9199 0.5253 0.0760 1.0000 Uiso R . . . . . .
H521 H 0.1108 0.8154 0.5729 0.0760 1.0000 Uiso R . . . . . .
H31 H 0.2377 0.2241 0.1144 0.0337 1.0000 Uiso R . . . . . .
H51 H 0.5594 0.1678 0.2532 0.0423 1.0000 Uiso R . . . . . .
H41 H 0.4085 0.1258 0.0838 0.0418 1.0000 Uiso R . . . . . .
H283 H 0.2561 0.4566 0.4764 0.0584 1.0000 Uiso R . . . . . .
H282 H 0.3285 0.3596 0.4794 0.0582 1.0000 Uiso R . . . . . .
H61 H 0.4817 0.2924 0.3858 0.0376 1.0000 Uiso R . . . . . .
H311 H 0.6676 0.4975 0.3360 0.0589 1.0000 Uiso R . . . . . .
H281 H 0.3802 0.4749 0.4505 0.0590 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'
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'
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'
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'
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'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 '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 . 40.48(12) yes
C2 . Fe1 . C4 . 69.02(12) yes
C3 . Fe1 . C4 . 40.88(12) yes
C2 . Fe1 . C5 . 68.98(12) yes
C3 . Fe1 . C5 . 68.44(13) yes
C4 . Fe1 . C5 . 40.91(14) yes
C2 . Fe1 . C6 . 40.40(12) yes
C3 . Fe1 . C6 . 67.63(13) yes
C4 . Fe1 . C6 . 68.52(14) yes
C5 . Fe1 . C6 . 40.95(13) yes
C2 . Fe1 . C29 . 150.90(14) yes
C3 . Fe1 . C29 . 118.62(15) yes
C4 . Fe1 . C29 . 108.72(15) yes
C5 . Fe1 . C29 . 129.36(15) yes
C6 . Fe1 . C29 . 167.86(14) yes
C2 . Fe1 . C30 . 168.06(14) yes
C3 . Fe1 . C30 . 149.71(14) yes
C4 . Fe1 . C30 . 115.70(14) yes
C5 . Fe1 . C30 . 106.86(14) yes
C6 . Fe1 . C30 . 129.38(14) yes
C2 . Fe1 . C31 . 129.63(14) yes
C3 . Fe1 . C31 . 169.11(14) yes
C4 . Fe1 . C31 . 147.92(16) yes
C5 . Fe1 . C31 . 114.83(16) yes
C6 . Fe1 . C31 . 107.51(15) yes
C2 . Fe1 . C32 . 109.09(13) yes
C3 . Fe1 . C32 . 131.17(15) yes
C4 . Fe1 . C32 . 169.43(18) yes
C5 . Fe1 . C32 . 149.10(18) yes
C6 . Fe1 . C32 . 117.26(16) yes
C2 . Fe1 . C33 . 118.45(14) yes
C3 . Fe1 . C33 . 110.59(15) yes
C4 . Fe1 . C33 . 130.76(17) yes
C5 . Fe1 . C33 . 168.24(17) yes
C6 . Fe1 . C33 . 150.47(16) yes
C29 . Fe1 . C30 . 40.10(15) yes
C29 . Fe1 . C31 . 68.14(17) yes
C30 . Fe1 . C31 . 40.85(16) yes
C29 . Fe1 . C32 . 67.55(17) yes
C30 . Fe1 . C32 . 68.35(15) yes
C31 . Fe1 . C32 . 41.22(17) yes
C29 . Fe1 . C33 . 39.95(16) yes
C30 . Fe1 . C33 . 67.70(15) yes
C31 . Fe1 . C33 . 68.45(18) yes
C32 . Fe1 . C33 . 40.18(19) yes
Fe1 . C2 . C3 . 68.25(17) yes
Fe1 . C2 . C6 . 67.72(17) yes
C3 . C2 . C6 . 105.4(3) yes
Fe1 . C2 . B7 . 129.9(2) yes
C3 . C2 . B7 . 127.6(3) yes
C6 . C2 . B7 . 127.0(3) yes
C2 . C3 . Fe1 . 71.27(17) yes
C2 . C3 . C4 . 109.6(3) yes
Fe1 . C3 . C4 . 68.95(19) yes
C2 . C3 . H31 . 125.0 no
Fe1 . C3 . H31 . 125.5 no
C4 . C3 . H31 . 125.3 no
C3 . C4 . Fe1 . 70.18(18) yes
C3 . C4 . C5 . 107.4(3) yes
Fe1 . C4 . C5 . 69.30(19) yes
C3 . C4 . H41 . 126.3 no
Fe1 . C4 . H41 . 124.5 no
C5 . C4 . H41 . 126.3 no
C4 . C5 . Fe1 . 69.80(18) yes
C4 . C5 . C6 . 107.5(3) yes
Fe1 . C5 . C6 . 69.83(18) yes
C4 . C5 . H51 . 126.6 no
Fe1 . C5 . H51 . 124.5 no
C6 . C5 . H51 . 125.9 no
C2 . C6 . C5 . 110.0(3) yes
C2 . C6 . Fe1 . 71.88(17) yes
C5 . C6 . Fe1 . 69.23(18) yes
C2 . C6 . H61 . 125.7 no
C5 . C6 . H61 . 124.3 no
Fe1 . C6 . H61 . 124.6 no
C2 . B7 . C8 . 110.5(2) yes
C2 . B7 . C26 . 103.6(2) yes
C8 . B7 . C26 . 104.9(2) yes
C2 . B7 . C28 . 111.8(3) yes
C8 . B7 . C28 . 115.2(3) yes
C26 . B7 . C28 . 110.1(3) yes
B7 . C8 . C9 . 123.5(2) yes
B7 . C8 . C13 . 124.0(3) yes
C9 . C8 . C13 . 112.0(3) yes
C8 . C9 . C10 . 123.5(3) yes
C8 . C9 . C22 . 123.5(3) yes
C10 . C9 . C22 . 113.0(3) yes
C9 . C10 . C11 . 120.5(3) yes
C9 . C10 . H101 . 120.3 no
C11 . C10 . H101 . 119.2 no
C10 . C11 . C12 . 118.4(3) yes
C10 . C11 . C60 . 121.2(3) yes
C12 . C11 . C60 . 120.2(3) yes
C11 . C12 . C13 . 120.4(3) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 120.2 no
C8 . C13 . C12 . 123.6(3) yes
C8 . C13 . C14 . 124.5(3) yes
C12 . C13 . C14 . 111.8(3) yes
C13 . C14 . F15 . 116.1(3) yes
C13 . C14 . F16 . 112.7(3) yes
F15 . C14 . F16 . 107.3(3) yes
C13 . C14 . F17 . 109.5(3) yes
F15 . C14 . F17 . 105.9(2) yes
F16 . C14 . F17 . 104.5(2) yes
C9 . C22 . F23 . 114.9(3) yes
C9 . C22 . F24 . 114.2(3) yes
F23 . C22 . F24 . 107.9(3) yes
C9 . C22 . F25 . 109.5(3) yes
F23 . C22 . F25 . 104.6(3) yes
F24 . C22 . F25 . 104.9(3) yes
B7 . C26 . N27 . 177.8(3) yes
B7 . C28 . H283 . 110.1 no
B7 . C28 . H282 . 111.0 no
H283 . C28 . H282 . 107.8 no
B7 . C28 . H281 . 110.3 no
H283 . C28 . H281 . 108.4 no
H282 . C28 . H281 . 109.2 no
Fe1 . C29 . C30 . 69.1(2) yes
Fe1 . C29 . C33 . 69.6(2) yes
C30 . C29 . C33 . 108.3(4) yes
Fe1 . C29 . H291 . 123.7 no
C30 . C29 . H291 . 126.3 no
C33 . C29 . H291 . 125.3 no
C29 . C30 . Fe1 . 70.8(2) yes
C29 . C30 . C31 . 108.5(3) yes
Fe1 . C30 . C31 . 69.3(2) yes
C29 . C30 . H301 . 125.7 no
Fe1 . C30 . H301 . 126.1 no
C31 . C30 . H301 . 125.8 no
C30 . C31 . Fe1 . 69.8(2) yes
C30 . C31 . C32 . 106.7(4) yes
Fe1 . C31 . C32 . 69.6(2) yes
C30 . C31 . H311 . 126.0 no
Fe1 . C31 . H311 . 125.4 no
C32 . C31 . H311 . 127.3 no
C31 . C32 . Fe1 . 69.2(2) yes
C31 . C32 . C33 . 108.1(3) yes
Fe1 . C32 . C33 . 70.4(2) yes
C31 . C32 . H321 . 125.3 no
Fe1 . C32 . H321 . 124.9 no
C33 . C32 . H321 . 126.6 no
C29 . C33 . C32 . 108.4(4) yes
C29 . C33 . Fe1 . 70.5(2) yes
C32 . C33 . Fe1 . 69.4(2) yes
C29 . C33 . H331 . 126.1 no
C32 . C33 . H331 . 125.4 no
Fe1 . C33 . H331 . 123.8 no
C36 . O35 . C52 . 112.4(3) yes
O35 . C36 . C37 . 109.0(3) yes
O35 . C36 . H361 . 109.9 no
C37 . C36 . H361 . 109.3 no
O35 . C36 . H362 . 109.9 no
C37 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 109.0 no
C36 . C37 . O38 . 110.6(3) yes
C36 . C37 . H371 . 109.2 no
O38 . C37 . H371 . 109.5 no
C36 . C37 . H372 . 108.6 no
O38 . C37 . H372 . 109.0 no
H371 . C37 . H372 . 109.9 no
C37 . O38 . C39 . 111.3(3) yes
O38 . C39 . C40 . 109.6(3) yes
O38 . C39 . H391 . 110.2 no
C40 . C39 . H391 . 109.1 no
O38 . C39 . H392 . 109.2 no
C40 . C39 . H392 . 109.3 no
H391 . C39 . H392 . 109.4 no
C39 . C40 . O41 . 109.7(3) yes
C39 . C40 . H401 . 110.5 no
O41 . C40 . H401 . 109.2 no
C39 . C40 . H402 . 109.3 no
O41 . C40 . H402 . 109.2 no
H401 . C40 . H402 . 108.9 no
C40 . O41 . C42 . 111.5(3) yes
O41 . C42 . C43 . 108.4(4) yes
O41 . C42 . H421 . 108.7 no
C43 . C42 . H421 . 110.6 no
O41 . C42 . H422 . 110.3 no
C43 . C42 . H422 . 109.2 no
H421 . C42 . H422 . 109.7 no
C42 . C43 . O44 . 108.8(4) yes
C42 . C43 . H431 . 109.9 no
O44 . C43 . H431 . 109.0 no
C42 . C43 . H432 . 111.6 no
O44 . C43 . H432 . 108.8 no
H431 . C43 . H432 . 108.7 no
C43 . O44 . C45 . 111.6(3) yes
O44 . C45 . C46 . 109.6(3) yes
O44 . C45 . H451 . 109.4 no
C46 . C45 . H451 . 110.1 no
O44 . C45 . H452 . 108.3 no
C46 . C45 . H452 . 109.8 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . O47 . 108.9(4) yes
C45 . C46 . H461 . 110.1 no
O47 . C46 . H461 . 110.5 no
C45 . C46 . H462 . 109.5 no
O47 . C46 . H462 . 108.5 no
H461 . C46 . H462 . 109.3 no
C46 . O47 . C48 . 113.6(4) yes
O47 . C48 . C49 . 108.0(4) yes
O47 . C48 . H481 . 109.6 no
C49 . C48 . H481 . 110.9 no
O47 . C48 . H482 . 109.7 no
C49 . C48 . H482 . 110.6 no
H481 . C48 . H482 . 108.0 no
C48 . C49 . O50 . 108.9(4) yes
C48 . C49 . H491 . 108.8 no
O50 . C49 . H491 . 110.2 no
C48 . C49 . H492 . 110.3 no
O50 . C49 . H492 . 109.7 no
H491 . C49 . H492 . 108.9 no
C49 . O50 . C51 . 113.8(4) yes
O50 . C51 . C52 . 108.8(3) yes
O50 . C51 . H511 . 109.1 no
C52 . C51 . H511 . 109.7 no
O50 . C51 . H512 . 110.0 no
C52 . C51 . H512 . 110.0 no
H511 . C51 . H512 . 109.2 no
C51 . C52 . O35 . 109.8(3) yes
C51 . C52 . H522 . 109.3 no
O35 . C52 . H522 . 109.1 no
C51 . C52 . H521 . 110.2 no
O35 . C52 . H521 . 108.5 no
H522 . C52 . H521 . 110.0 no
C11 . C60 . F70 . 119.4(3) yes
C11 . C60 . F71 . 106.9(3) yes
F70 . C60 . F71 . 110.39(10) yes
C11 . C60 . F72 . 114.4(3) yes
F70 . C60 . F72 . 104.57(10) yes
F71 . C60 . F72 . 99.39(10) yes
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 . 2.092(3) yes
Fe1 . C3 . 2.052(3) yes
Fe1 . C4 . 2.036(3) yes
Fe1 . C5 . 2.029(3) yes
Fe1 . C6 . 2.037(3) yes
Fe1 . C29 . 2.055(4) yes
Fe1 . C30 . 2.032(3) yes
Fe1 . C31 . 2.025(4) yes
Fe1 . C32 . 2.030(4) yes
Fe1 . C33 . 2.043(4) yes
C2 . C3 . 1.434(4) yes
C2 . C6 . 1.427(4) yes
C2 . B7 . 1.635(4) yes
C3 . C4 . 1.427(4) yes
C3 . H31 . 0.976 no
C4 . C5 . 1.420(5) yes
C4 . H41 . 0.967 no
C5 . C6 . 1.422(5) yes
C5 . H51 . 0.980 no
C6 . H61 . 0.974 no
B7 . C8 . 1.686(4) yes
B7 . C26 . 1.624(5) yes
B7 . C28 . 1.628(5) yes
C8 . C9 . 1.426(4) yes
C8 . C13 . 1.420(4) yes
C9 . C10 . 1.384(4) yes
C9 . C22 . 1.513(4) yes
C10 . C11 . 1.385(4) yes
C10 . H101 . 0.936 no
C11 . C12 . 1.377(4) yes
C11 . C60 . 1.470(4) yes
C12 . C13 . 1.391(4) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.518(4) yes
C14 . F15 . 1.320(4) yes
C14 . F16 . 1.355(4) yes
C14 . F17 . 1.352(3) yes
C22 . F23 . 1.337(4) yes
C22 . F24 . 1.337(4) yes
C22 . F25 . 1.360(4) yes
C26 . N27 . 1.147(4) yes
C28 . H283 . 0.966 no
C28 . H282 . 0.966 no
C28 . H281 . 0.959 no
C29 . C30 . 1.402(5) yes
C29 . C33 . 1.400(6) yes
C29 . H291 . 0.968 no
C30 . C31 . 1.416(5) yes
C30 . H301 . 0.969 no
C31 . C32 . 1.428(6) yes
C31 . H311 . 0.979 no
C32 . C33 . 1.399(6) yes
C32 . H321 . 0.978 no
C33 . H331 . 0.975 no
O35 . C36 . 1.411(5) yes
O35 . C52 . 1.420(5) yes
C36 . C37 . 1.489(6) yes
C36 . H361 . 0.974 no
C36 . H362 . 0.969 no
C37 . O38 . 1.421(5) yes
C37 . H371 . 0.971 no
C37 . H372 . 0.976 no
O38 . C39 . 1.425(5) yes
C39 . C40 . 1.476(6) yes
C39 . H391 . 0.971 no
C39 . H392 . 0.974 no
C40 . O41 . 1.414(5) yes
C40 . H401 . 0.969 no
C40 . H402 . 0.971 no
O41 . C42 . 1.424(5) yes
C42 . C43 . 1.486(7) yes
C42 . H421 . 0.973 no
C42 . H422 . 0.985 no
C43 . O44 . 1.417(6) yes
C43 . H431 . 0.977 no
C43 . H432 . 0.988 no
O44 . C45 . 1.414(5) yes
C45 . C46 . 1.479(7) yes
C45 . H451 . 0.979 no
C45 . H452 . 0.984 no
C46 . O47 . 1.425(6) yes
C46 . H461 . 0.976 no
C46 . H462 . 0.972 no
O47 . C48 . 1.401(6) yes
C48 . C49 . 1.493(8) yes
C48 . H481 . 0.970 no
C48 . H482 . 0.981 no
C49 . O50 . 1.420(5) yes
C49 . H491 . 0.968 no
C49 . H492 . 0.985 no
O50 . C51 . 1.415(6) yes
C51 . C52 . 1.491(7) yes
C51 . H511 . 0.974 no
C51 . H512 . 0.978 no
C52 . H522 . 0.971 no
C52 . H521 . 0.976 no
C60 . F70 . 1.254(5) yes
C60 . F71 . 1.427(5) yes
C60 . F72 . 1.331(6) yes
