#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:12:20 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709872.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_7709872
loop_
_publ_author_name
'Esarte Palomero, Orhi'
'Jones, Richard A.'
_publ_section_title
;
 Ferrocene Tethered Boramidinate Frustrated Lewis Pairs: Stepwise Capture
 of CO2 and CO
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00691J
_journal_year                    2022
_chemical_formula_moiety         'C54 H46 B2 F20 Fe N6'
_chemical_formula_sum            'C54 H46 B2 F20 Fe N6'
_chemical_formula_weight         1236.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.77070(10)
_cell_length_b                   11.77070(10)
_cell_length_c                   38.8441(4)
_cell_measurement_reflns_used    21978
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      3.8560
_cell_volume                     5381.83(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  15.00   1.00   12.50    --  -41.59  38.00 150.00   77
  2  ω    -66.00  32.00   1.00   12.50    --  -41.59  38.00  30.00   98
  3  ω    -93.00  -5.00   1.00   12.50    --  -41.59 125.00 120.00   88
  4  ω   -107.00 -17.00   1.00   12.50    --  -41.59 -38.00-150.00   90
  5  ω     45.00  92.00   1.00   12.50    --   41.59-125.00  60.00   47
  6  ω     46.00 111.00   1.00   35.00    --  112.00-111.00 150.00   65
  7  ω     36.00 140.00   1.00   35.00    --  112.00 -30.00-150.00  104
  8  ω    106.00 138.00   1.00   35.00    --  112.00 -45.00 -30.00   32
  9  ω     54.00 139.00   1.00   35.00    --  112.00 -61.00-120.00   85
 10  ω     39.00 113.00   1.00   35.00    --  112.00-111.00 -90.00   74
 11  ω     42.00 109.00   1.00   35.00    --  112.00 -94.00 150.00   67
 12  ω     59.00 177.00   1.00   35.00    --  112.00  15.00  90.00  118
 13  ω     41.00 125.00   1.00   35.00    --  112.00 -45.00 120.00   84
 14  ω     45.00  76.00   1.00   35.00    --  112.00-111.00  90.00   31
 15  ω     88.00 113.00   1.00   35.00    --  112.00-111.00  90.00   25
 16  ω     39.00  64.00   1.00   35.00    --  112.00 -45.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605956000
_diffrn_orient_matrix_UB_12      0.1141393000
_diffrn_orient_matrix_UB_13      0.0062575000
_diffrn_orient_matrix_UB_21      -0.0840571000
_diffrn_orient_matrix_UB_22      -0.0593093000
_diffrn_orient_matrix_UB_23      0.0245220000
_diffrn_orient_matrix_UB_31      0.0798700000
_diffrn_orient_matrix_UB_32      0.0241988000
_diffrn_orient_matrix_UB_33      0.0305535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.765
_diffrn_reflns_theta_min         3.924
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_recrystallization_method
'Slow evaporation of dichloromethane solution'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 2130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0091(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0340
_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)+(0.0704P)²+0.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5426
_reflns_number_total             5566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00691j2.cif
_cod_data_source_block           opegpierscntbuabs
_cod_original_cell_volume        5381.83(11)
_cod_database_code               7709872
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C54H46B2F20B2Fe1N6
_chemical_oxdiff_usercomment     'prism yellow'
_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.
;
_shelx_estimated_absorpt_t_max   0.766
_shelx_estimated_absorpt_t_min   0.621
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 C1(H1), C25(H25), C24(H24), C27(H27), C26(H26)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_olex2_exptl_crystal_mounting_method
'Coated in paratone oil, mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.681
_oxdiff_exptl_absorpt_empirical_full_min 0.488
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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_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
Fe1 Fe 0.19753(3) 1.19753(3) 0.500000 0.02246(13) Uani 1 2 d S T P . .
F6 F 0.64920(12) 0.86127(13) 0.49427(4) 0.0290(3) Uani 1 1 d . . . . .
F1 F 0.31797(12) 0.63774(12) 0.50662(3) 0.0291(3) Uani 1 1 d . . . . .
F10 F 0.41402(12) 1.03311(12) 0.57892(4) 0.0291(3) Uani 1 1 d . . . . .
F5 F 0.48824(13) 0.96586(13) 0.45797(4) 0.0305(3) Uani 1 1 d . . . . .
F9 F 0.59365(14) 1.14465(12) 0.60311(4) 0.0335(3) Uani 1 1 d . . . . .
F2 F 0.30942(13) 0.54463(13) 0.44520(4) 0.0335(3) Uani 1 1 d . . . . .
F3 F 0.37350(14) 0.66635(15) 0.38780(4) 0.0389(4) Uani 1 1 d . . . . .
F8 F 0.80210(14) 1.11658(14) 0.57374(4) 0.0395(4) Uani 1 1 d . . . . .
F7 F 0.82502(13) 0.97686(16) 0.51873(4) 0.0382(4) Uani 1 1 d . . . . .
F4 F 0.46956(14) 0.87369(17) 0.39617(4) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.30146(17) 0.96136(16) 0.51952(5) 0.0224(4) Uani 1 1 d . . . . .
N1 N 0.23398(16) 0.83812(16) 0.55842(5) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.38450(18) 0.73035(16) 0.57796(5) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.52003(19) 0.94375(19) 0.53456(6) 0.0224(4) Uani 1 1 d . . . . .
C11 C 0.40666(18) 0.8074(2) 0.48613(6) 0.0230(4) Uani 1 1 d . . . . .
C18 C 0.6291(2) 0.9327(2) 0.52076(6) 0.0250(4) Uani 1 1 d . . . . .
C20 C 0.7110(2) 1.0621(2) 0.56117(7) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.21585(19) 0.92693(19) 0.53830(6) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.145665 0.963133 0.537535 0.028 Uiso 1 1 calc R . . . .
C2 C 0.35296(19) 0.80091(18) 0.55547(5) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.35991(19) 0.7005(2) 0.48042(6) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.3507(2) 0.6504(2) 0.44818(6) 0.0276(5) Uani 1 1 d . . . . .
C25 C 0.2211(2) 1.1543(2) 0.44936(6) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.177427 1.178866 0.430849 0.037 Uiso 1 1 calc R . . . .
C23 C 0.28737(19) 1.04980(19) 0.49513(6) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.4328(2) 0.8156(2) 0.42366(6) 0.0297(5) Uani 1 1 d . . . . .
C22 C 0.5137(2) 1.01741(19) 0.56247(6) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.2012(2) 1.0552(2) 0.46932(6) 0.0269(5) Uani 1 1 d . . . . .
H24 H 0.142570 1.003189 0.466151 0.032 Uiso 1 1 calc R . . . .
C16 C 0.44205(19) 0.8617(2) 0.45621(6) 0.0261(5) Uani 1 1 d . . . . .
C21 C 0.6058(2) 1.07577(19) 0.57599(6) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.3607(2) 1.1454(2) 0.49109(7) 0.0293(5) Uani 1 1 d . . . . .
H27 H 0.423718 1.162786 0.504553 0.035 Uiso 1 1 calc R . . . .
C3 C 0.1461(2) 0.7878(2) 0.58216(6) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.5560(2) 0.6482(2) 0.54725(7) 0.0320(5) Uani 1 1 d . . . . .
H10A H 0.510815 0.594225 0.534788 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.629418 0.616094 0.551911 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.564817 0.715921 0.533731 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.3849(2) 0.7100(2) 0.41944(6) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.4971(2) 0.6776(2) 0.58128(6) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.1812(2) 0.8106(2) 0.61954(6) 0.0332(5) Uani 1 1 d . . . . .
H5A H 0.251053 0.771742 0.624395 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.122882 0.783570 0.634762 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.191485 0.890754 0.622857 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.7225(2) 0.9898(2) 0.53317(6) 0.0288(5) Uani 1 1 d . . . . .
C26 C 0.3194(2) 1.2094(2) 0.46257(7) 0.0345(6) Uani 1 1 d . . . . .
H26 H 0.351329 1.275946 0.454026 0.041 Uiso 1 1 calc R . . . .
C4 C 0.0311(2) 0.8431(3) 0.57522(7) 0.0361(6) Uani 1 1 d . . . . .
H4A H 0.035350 0.922687 0.580401 0.054 Uiso 1 1 calc GR . . . .
H4B H -0.025641 0.808123 0.589457 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.011355 0.833108 0.551434 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.1372(3) 0.6605(2) 0.57508(8) 0.0407(6) Uani 1 1 d . . . . .
H6A H 0.114056 0.648613 0.551657 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.082160 0.627428 0.590311 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.209811 0.625445 0.578814 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.5716(3) 0.7543(3) 0.60345(7) 0.0396(6) Uani 1 1 d . . . . .
H9A H 0.591209 0.821320 0.590673 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.639572 0.714389 0.609754 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.530806 0.775551 0.623861 0.059 Uiso 1 1 calc GR . . . .
B1 B 0.4051(2) 0.8755(2) 0.52303(6) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.4745(3) 0.5680(2) 0.60127(8) 0.0447(7) Uani 1 1 d . . . . .
H8A H 0.433500 0.585387 0.621975 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.545478 0.532669 0.607069 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.430362 0.517190 0.587322 0.067 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Fe1 C25 170.83(17) . 7_466 ?
C25 Fe1 C24 132.16(11) . 7_466 ?
C25 Fe1 C24 40.45(10) . . ?
C25 Fe1 C24 132.16(11) 7_466 . ?
C25 Fe1 C24 40.46(10) 7_466 7_466 ?
C23 Fe1 C25 68.29(9) . . ?
C23 Fe1 C25 109.40(9) 7_466 . ?
C23 Fe1 C25 68.29(9) 7_466 7_466 ?
C23 Fe1 C25 109.41(9) . 7_466 ?
C23 Fe1 C23 152.74(14) . 7_466 ?
C23 Fe1 C24 119.52(9) . 7_466 ?
C23 Fe1 C24 40.76(10) 7_466 7_466 ?
C23 Fe1 C24 119.52(10) 7_466 . ?
C23 Fe1 C24 40.76(10) . . ?
C23 Fe1 C27 40.85(10) . . ?
C23 Fe1 C27 165.80(10) 7_466 . ?
C23 Fe1 C27 165.80(10) . 7_466 ?
C23 Fe1 C27 40.85(10) 7_466 7_466 ?
C23 Fe1 C26 128.79(10) 7_466 . ?
C23 Fe1 C26 128.79(10) . 7_466 ?
C23 Fe1 C26 68.27(10) . . ?
C23 Fe1 C26 68.27(10) 7_466 7_466 ?
C24 Fe1 C24 111.69(14) 7_466 . ?
C27 Fe1 C25 68.67(10) . . ?
C27 Fe1 C25 115.85(10) 7_466 . ?
C27 Fe1 C25 115.85(10) . 7_466 ?
C27 Fe1 C25 68.67(10) 7_466 7_466 ?
C27 Fe1 C24 68.80(10) . . ?
C27 Fe1 C24 150.37(9) 7_466 . ?
C27 Fe1 C24 68.80(10) 7_466 7_466 ?
C27 Fe1 C24 150.37(9) . 7_466 ?
C27 Fe1 C27 126.25(15) . 7_466 ?
C27 Fe1 C26 105.43(11) 7_466 . ?
C27 Fe1 C26 105.43(11) . 7_466 ?
C27 Fe1 C26 40.75(10) . . ?
C27 Fe1 C26 40.75(10) 7_466 7_466 ?
C26 Fe1 C25 147.78(12) 7_466 . ?
C26 Fe1 C25 40.62(12) . . ?
C26 Fe1 C25 40.62(12) 7_466 7_466 ?
C26 Fe1 C25 147.78(12) . 7_466 ?
C26 Fe1 C24 168.81(10) . 7_466 ?
C26 Fe1 C24 168.81(10) 7_466 . ?
C26 Fe1 C24 68.26(11) 7_466 7_466 ?
C26 Fe1 C24 68.25(11) . . ?
C26 Fe1 C26 114.13(18) 7_466 . ?
C1 N2 C23 120.7(2) . . ?
C1 N2 B1 110.27(18) . . ?
C23 N2 B1 127.87(18) . . ?
C1 N1 C2 110.04(18) . . ?
C1 N1 C3 124.2(2) . . ?
C2 N1 C3 125.71(19) . . ?
C2 N3 C7 127.2(2) . . ?
C18 C17 B1 127.5(2) . . ?
C22 C17 C18 114.0(2) . . ?
C22 C17 B1 118.4(2) . . ?
C12 C11 B1 125.2(2) . . ?
C16 C11 C12 113.7(2) . . ?
C16 C11 B1 120.5(2) . . ?
F6 C18 C17 120.8(2) . . ?
F6 C18 C19 115.5(2) . . ?
C19 C18 C17 123.7(2) . . ?
F8 C20 C21 120.8(2) . . ?
F8 C20 C19 120.1(2) . . ?
C21 C20 C19 119.2(2) . . ?
N2 C1 N1 116.7(2) . . ?
N2 C1 H1 121.6 . . ?
N1 C1 H1 121.6 . . ?
N1 C2 B1 104.75(17) . . ?
N3 C2 N1 114.97(19) . . ?
N3 C2 B1 140.2(2) . . ?
F1 C12 C11 121.29(19) . . ?
F1 C12 C13 114.7(2) . . ?
C13 C12 C11 124.0(2) . . ?
F2 C13 C12 120.0(2) . . ?
F2 C13 C14 120.5(2) . . ?
C14 C13 C12 119.4(2) . . ?
Fe1 C25 H25 126.1 . . ?
C24 C25 Fe1 70.00(13) . . ?
C24 C25 H25 125.9 . . ?
C24 C25 C26 108.2(2) . . ?
C26 C25 Fe1 69.56(15) . . ?
C26 C25 H25 125.9 . . ?
N2 C23 Fe1 128.59(16) . . ?
N2 C23 C24 125.8(2) . . ?
N2 C23 C27 125.6(2) . . ?
C24 C23 Fe1 70.10(13) . . ?
C27 C23 Fe1 69.65(13) . . ?
C27 C23 C24 108.5(2) . . ?
F4 C15 C16 120.3(2) . . ?
F4 C15 C14 119.9(2) . . ?
C14 C15 C16 119.8(2) . . ?
F10 C22 C17 120.1(2) . . ?
F10 C22 C21 115.6(2) . . ?
C21 C22 C17 124.2(2) . . ?
Fe1 C24 H24 126.7 . . ?
C25 C24 Fe1 69.55(14) . . ?
C25 C24 C23 107.6(2) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 Fe1 69.14(13) . . ?
C23 C24 H24 126.2 . . ?
F5 C16 C11 119.9(2) . . ?
F5 C16 C15 116.0(2) . . ?
C15 C16 C11 124.1(2) . . ?
F9 C21 C20 119.8(2) . . ?
F9 C21 C22 121.0(2) . . ?
C20 C21 C22 119.2(2) . . ?
Fe1 C27 H27 126.0 . . ?
C23 C27 Fe1 69.50(13) . . ?
C23 C27 H27 126.4 . . ?
C26 C27 Fe1 69.68(14) . . ?
C26 C27 C23 107.2(2) . . ?
C26 C27 H27 126.4 . . ?
N1 C3 C5 109.0(2) . . ?
N1 C3 C4 109.46(19) . . ?
N1 C3 C6 108.8(2) . . ?
C4 C3 C5 109.4(2) . . ?
C4 C3 C6 109.0(2) . . ?
C6 C3 C5 111.2(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
F3 C14 C13 121.3(2) . . ?
F3 C14 C15 119.8(2) . . ?
C15 C14 C13 118.9(2) . . ?
N3 C7 C10 115.3(2) . . ?
N3 C7 C9 108.5(2) . . ?
N3 C7 C8 104.1(2) . . ?
C9 C7 C10 111.1(2) . . ?
C9 C7 C8 108.2(2) . . ?
C8 C7 C10 109.1(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F7 C19 C18 121.2(2) . . ?
F7 C19 C20 119.1(2) . . ?
C18 C19 C20 119.7(2) . . ?
Fe1 C26 H26 126.4 . . ?
C25 C26 Fe1 69.82(14) . . ?
C25 C26 C27 108.5(2) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Fe1 69.57(14) . . ?
C27 C26 H26 125.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 B1 C17 110.24(18) . . ?
N2 B1 C11 104.11(17) . . ?
N2 B1 C2 96.77(17) . . ?
C17 B1 C11 118.02(18) . . ?
C17 B1 C2 111.03(18) . . ?
C11 B1 C2 114.19(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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
Fe1 C25 2.051(2) 7_466 ?
Fe1 C25 2.051(2) . ?
Fe1 C23 2.044(2) . ?
Fe1 C23 2.044(2) 7_466 ?
Fe1 C24 2.057(2) 7_466 ?
Fe1 C24 2.057(2) . ?
Fe1 C27 2.046(2) . ?
Fe1 C27 2.046(2) 7_466 ?
Fe1 C26 2.047(3) 7_466 ?
Fe1 C26 2.047(3) . ?
F6 C18 1.350(3) . ?
F1 C12 1.351(3) . ?
F10 C22 1.349(3) . ?
F5 C16 1.343(3) . ?
F9 C21 1.337(3) . ?
F2 C13 1.341(3) . ?
F3 C14 1.339(3) . ?
F8 C20 1.341(3) . ?
F7 C19 1.339(3) . ?
F4 C15 1.340(3) . ?
N2 C1 1.308(3) . ?
N2 C23 1.417(3) . ?
N2 B1 1.590(3) . ?
N1 C1 1.323(3) . ?
N1 C2 1.472(3) . ?
N1 C3 1.507(3) . ?
N3 C2 1.261(3) . ?
N3 C7 1.470(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.390(3) . ?
C17 B1 1.635(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.390(3) . ?
C11 B1 1.643(3) . ?
C18 C19 1.376(4) . ?
C20 C21 1.376(4) . ?
C20 C19 1.387(4) . ?
C1 H1 0.9300 . ?
C2 B1 1.654(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.378(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.420(4) . ?
C25 C26 1.422(4) . ?
C23 C24 1.428(3) . ?
C23 C27 1.427(3) . ?
C15 C16 1.380(3) . ?
C15 C14 1.375(4) . ?
C22 C21 1.386(3) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.425(3) . ?
C3 C5 1.533(3) . ?
C3 C4 1.526(4) . ?
C3 C6 1.527(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C7 1.532(3) . ?
C7 C9 1.525(4) . ?
C7 C8 1.529(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C26 H26 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
