#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:12:20 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709877.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_7709877
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         'C46 H28 B2 F20 Fe N4 O4, C H2 Cl2'
_chemical_formula_sum            'C47 H30 B2 Cl2 F20 Fe N4 O4'
_chemical_formula_weight         1243.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-01
_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                 115.732(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3630(3)
_cell_length_b                   25.0739(5)
_cell_length_c                   10.4150(3)
_cell_measurement_reflns_used    10741
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.4560
_cell_measurement_theta_min      3.4900
_cell_volume                     2437.88(14)
_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      100.0(4)
_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 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -2.00   1.00   17.50    --  -41.59 125.00  60.00   78
  2  ω   -111.00 -17.00   1.00   17.50    --  -41.59 -38.00-120.00   94
  3  ω   -115.00 -13.00   1.00   17.50    --  -41.59 -57.00   0.00  102
  4  ω   -102.00 -21.00   1.00   17.50    --  -41.59 -38.00 150.00   81
  5  ω     51.00  90.00   1.00   17.50    --   41.59-125.00 -30.00   39
  6  ω     37.00  64.00   1.00   50.00    --  112.00-111.00  30.00   27
  7  ω     49.00  76.00   1.00   50.00    --  112.00 -45.00 120.00   27
  8  ω     35.00 110.00   1.00   50.00    --  112.00 -94.00  60.00   75
  9  ω     36.00 113.00   1.00   50.00    --  112.00-111.00 -60.00   77
 10  ω    118.00 164.00   1.00   50.00    --  112.00 -15.00 -30.00   46
 11  ω     30.00 117.00   1.00   50.00    --  112.00 -15.00 -30.00   87
 12  ω     60.00 178.00   1.00   50.00    --  112.00  15.00   0.00  118
 13  ω     93.00 138.00   1.00   50.00    --  112.00 -45.00 120.00   45
 14  ω     40.00 133.00   1.00   50.00    --  112.00 -61.00 -90.00   93
 15  ω     79.00 113.00   1.00   50.00    --  112.00-111.00  30.00   34
 16  ω     44.00 132.00   1.00   50.00    --  112.00 -45.00  30.00   88
 17  ω     39.00 113.00   1.00   50.00    --  112.00-111.00-180.00   74
 18  ω     35.00 107.00   1.00   50.00    --  112.00 -94.00-150.00   72
 19  ω     68.00 161.00   1.00   50.00    --  112.00 -15.00 120.00   93
 20  ω     30.00  57.00   1.00   50.00    --  112.00 -15.00 120.00   27
;
_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      -0.0677012000
_diffrn_orient_matrix_UB_12      -0.0535171000
_diffrn_orient_matrix_UB_13      0.0107354000
_diffrn_orient_matrix_UB_21      -0.0345788000
_diffrn_orient_matrix_UB_22      -0.0122756000
_diffrn_orient_matrix_UB_23      -0.1565680000
_diffrn_orient_matrix_UB_31      0.1464481000
_diffrn_orient_matrix_UB_32      -0.0275913000
_diffrn_orient_matrix_UB_33      0.0483109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19493
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.736
_diffrn_reflns_theta_min         3.525
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68685
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_recrystallization_method
'Slow vapour diffusion of pentane into a dichloromethane solution'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 3638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0409
_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)+(0.0645P)²+0.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                8916
_reflns_number_total             9626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00691j2.cif
_cod_data_source_block           oepgfctbupiersco2
_cod_original_cell_volume        2437.88(13)
_cod_database_code               7709877
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C47H30B2N4Fe1F20O4Cl2
_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   0.777
_shelx_estimated_absorpt_t_min   0.643
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C1(H1), C24(H24), C23(H23), C27(H27), C25(H25), C26(H26), C20(H20),
 C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C33(H33A,H33B,H33C), C5(H5A,H5B,H5C),
 C34(H34A,H34B,H34C), C4(H4A,H4B,H4C)
;
_olex2_exptl_crystal_mounting_method
'Coated in Paratone oil and 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 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.667
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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 0.64947(7) 0.49868(3) 0.78065(7) 0.01452(14) Uani 1 1 d . . . . .
Cl2 Cl -0.11237(17) 0.33083(8) 0.1452(2) 0.0503(4) Uani 1 1 d . . . . .
Cl1 Cl 0.01526(19) 0.27421(7) 0.4150(2) 0.0515(4) Uani 1 1 d . . . . .
F16 F 0.6060(3) 0.37265(11) 0.1647(3) 0.0231(6) Uani 1 1 d . . . . .
F15 F 0.6652(3) 0.47890(12) 0.2786(3) 0.0274(6) Uani 1 1 d . . . . .
F20 F 0.3848(3) 0.41112(13) 0.4688(3) 0.0286(6) Uani 1 1 d . . . . .
F10 F 0.5574(3) 0.64405(12) 1.1244(3) 0.0281(6) Uani 1 1 d . . . . .
F19 F 0.1321(3) 0.41260(14) 0.2443(4) 0.0350(7) Uani 1 1 d . . . . .
F5 F 0.0786(3) 0.64595(14) 0.7650(4) 0.0333(7) Uani 1 1 d . . . . .
F6 F 0.1597(3) 0.54218(12) 0.8120(3) 0.0289(6) Uani 1 1 d . . . . .
F17 F 0.3485(4) 0.37195(12) -0.0586(3) 0.0300(6) Uani 1 1 d . . . . .
F11 F 0.9637(3) 0.35968(13) 0.6375(3) 0.0314(7) Uani 1 1 d . . . . .
F1 F 0.3857(3) 0.61318(13) 0.5446(3) 0.0309(6) Uani 1 1 d . . . . .
F7 F 0.1364(3) 0.50074(14) 1.0357(3) 0.0336(7) Uani 1 1 d . . . . .
F8 F 0.3248(3) 0.52662(12) 1.3046(3) 0.0304(7) Uani 1 1 d . . . . .
F18 F 0.1082(4) 0.38953(13) -0.0204(3) 0.0352(7) Uani 1 1 d . . . . .
F13 F 1.1624(3) 0.49157(15) 0.4598(3) 0.0358(7) Uani 1 1 d . . . . .
F14 F 0.8977(4) 0.52639(13) 0.2844(3) 0.0361(7) Uani 1 1 d . . . . .
F9 F 0.5376(4) 0.59865(13) 1.3469(3) 0.0332(7) Uani 1 1 d . . . . .
F3 F -0.1051(4) 0.63871(15) 0.2685(4) 0.0406(8) Uani 1 1 d . . . . .
F2 F 0.1612(4) 0.62153(14) 0.2896(3) 0.0377(8) Uani 1 1 d . . . . .
F4 F -0.1450(3) 0.64953(15) 0.5099(4) 0.0416(8) Uani 1 1 d . . . . .
F12 F 1.1935(4) 0.40662(16) 0.6346(4) 0.0413(8) Uani 1 1 d . . . . .
O3 O 0.6981(4) 0.32461(13) 0.4649(3) 0.0229(7) Uani 1 1 d . . . . .
O2 O 0.4013(4) 0.68652(13) 0.8624(4) 0.0230(7) Uani 1 1 d . . . . .
O1 O 0.5082(4) 0.76401(13) 0.8819(4) 0.0245(7) Uani 1 1 d . . . . .
O4 O 0.6735(5) 0.24165(14) 0.5217(4) 0.0351(9) Uani 1 1 d . . . . .
N1 N 0.6321(4) 0.68859(15) 0.8777(4) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.6730(4) 0.39770(15) 0.6065(4) 0.0191(7) Uani 1 1 d . . . . .
N2 N 0.5197(4) 0.60535(15) 0.8373(4) 0.0193(7) Uani 1 1 d . . . . .
N4 N 0.6279(5) 0.30957(16) 0.6461(4) 0.0219(8) Uani 1 1 d . . . . .
C41 C 0.8026(5) 0.41395(18) 0.4506(5) 0.0208(9) Uani 1 1 d . . . . .
C29 C 0.6503(5) 0.36097(19) 0.6834(5) 0.0205(9) Uani 1 1 d . . . . .
H29 H 0.649714 0.371190 0.768980 0.025 Uiso 1 1 calc R . . . .
C42 C 0.9419(6) 0.3989(2) 0.5410(5) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.4906(5) 0.38266(17) 0.1891(5) 0.0197(9) Uani 1 1 d . . . . .
C28 C 0.7081(5) 0.45126(18) 0.6574(5) 0.0203(9) Uani 1 1 d . . . . .
C2 C 0.5087(5) 0.71625(18) 0.8728(5) 0.0194(8) Uani 1 1 d . . . . .
C12 C 0.1030(5) 0.6371(2) 0.6499(6) 0.0255(10) Uani 1 1 d . . . . .
C37 C 0.3594(6) 0.38206(18) 0.0729(5) 0.0222(9) Uani 1 1 d . . . . .
C19 C 0.5398(5) 0.54906(18) 0.8510(5) 0.0214(9) Uani 1 1 d . . . . .
C46 C 0.7936(5) 0.45818(19) 0.3657(5) 0.0231(9) Uani 1 1 d . . . . .
C15 C 0.2399(5) 0.53646(19) 1.0569(6) 0.0235(9) Uani 1 1 d . . . . .
C10 C 0.0058(6) 0.6349(2) 0.3978(6) 0.0300(11) Uani 1 1 d . . . . .
C14 C 0.2520(5) 0.55964(19) 0.9422(5) 0.0218(9) Uani 1 1 d . . . . .
C11 C -0.0137(6) 0.6404(2) 0.5194(6) 0.0298(11) Uani 1 1 d . . . . .
C13 C 0.3533(5) 0.59858(18) 0.9569(5) 0.0201(9) Uani 1 1 d . . . . .
C32 C 0.5244(7) 0.3023(2) 0.8209(6) 0.0336(12) Uani 1 1 d . . . . .
H32A H 0.602464 0.321538 0.892884 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.484323 0.278203 0.865490 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.452172 0.327034 0.762124 0.050 Uiso 1 1 calc GR . . . .
C40 C 0.3837(6) 0.40183(19) 0.3409(5) 0.0232(9) Uani 1 1 d . . . . .
C30 C 0.6666(6) 0.28867(19) 0.5382(5) 0.0249(10) Uani 1 1 d . . . . .
C1 C 0.6297(5) 0.63553(18) 0.8641(5) 0.0197(9) Uani 1 1 d . . . . .
H1 H 0.714076 0.618944 0.874771 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3360(6) 0.5494(2) 1.1934(6) 0.0260(10) Uani 1 1 d . . . . .
C9 C 0.1409(6) 0.6255(2) 0.4089(6) 0.0278(10) Uani 1 1 d . . . . .
C24 C 0.6362(6) 0.4971(2) 0.5776(5) 0.0254(9) Uani 1 1 d . . . . .
H24 H 0.553489 0.497480 0.492065 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2430(5) 0.62624(18) 0.6691(5) 0.0222(9) Uani 1 1 d . . . . .
C23 C 0.4448(5) 0.51001(19) 0.7585(6) 0.0277(11) Uani 1 1 d . . . . .
H23 H 0.364279 0.516430 0.673478 0.033 Uiso 1 1 calc R . . . .
C35 C 0.5094(5) 0.39202(18) 0.3286(5) 0.0207(9) Uani 1 1 d . . . . .
C3 C 0.7666(5) 0.7203(2) 0.9024(6) 0.0256(10) Uani 1 1 d . . . . .
C39 C 0.2490(5) 0.40196(19) 0.2253(6) 0.0251(10) Uani 1 1 d . . . . .
C45 C 0.9122(6) 0.4839(2) 0.3679(5) 0.0264(10) Uani 1 1 d . . . . .
C18 C 0.4482(5) 0.60947(18) 1.0976(5) 0.0227(9) Uani 1 1 d . . . . .
C44 C 1.0475(6) 0.4663(2) 0.4579(5) 0.0265(10) Uani 1 1 d . . . . .
C27 C 0.8329(5) 0.4677(2) 0.7811(6) 0.0254(10) Uani 1 1 d . . . . .
H27 H 0.898976 0.445533 0.850015 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7160(6) 0.54255(19) 0.6545(6) 0.0254(10) Uani 1 1 d . . . . .
H25 H 0.693065 0.577981 0.628062 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5788(6) 0.2709(2) 0.7295(6) 0.0272(10) Uani 1 1 d . . . . .
C26 C 0.8360(5) 0.5245(2) 0.7779(6) 0.0279(11) Uani 1 1 d . . . . .
H26 H 0.905192 0.546160 0.845384 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2553(5) 0.6218(2) 0.5418(5) 0.0238(9) Uani 1 1 d . . . . .
C20 C 0.6499(7) 0.5229(2) 0.9701(5) 0.0289(11) Uani 1 1 d . . . . .
H20 H 0.725122 0.539119 1.046245 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6219(7) 0.4668(2) 0.9494(6) 0.0325(13) Uani 1 1 d . . . . .
H21 H 0.677006 0.439956 1.010179 0.039 Uiso 1 1 calc R . . . .
C43 C 1.0626(6) 0.4235(2) 0.5456(6) 0.0286(10) Uani 1 1 d . . . . .
C22 C 0.4970(6) 0.4590(2) 0.8216(7) 0.0305(11) Uani 1 1 d . . . . .
H22 H 0.455488 0.426192 0.784584 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4418(6) 0.5862(2) 1.2150(5) 0.0244(9) Uani 1 1 d . . . . .
C6 C 0.8870(6) 0.6825(2) 0.9125(8) 0.0384(14) Uani 1 1 d . . . . .
H6A H 0.904550 0.656876 0.986760 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.972589 0.702673 0.933806 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.859114 0.664299 0.823332 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.2377(6) 0.39130(19) 0.0912(5) 0.0253(10) Uani 1 1 d . . . . .
C33 C 0.4538(7) 0.2380(2) 0.6251(6) 0.0352(12) Uani 1 1 d . . . . .
H33A H 0.379620 0.261441 0.563175 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.417142 0.215933 0.676966 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.485974 0.215955 0.569406 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.8176(6) 0.7502(2) 1.0433(6) 0.0300(11) Uani 1 1 d . . . . .
H5A H 0.744523 0.774621 1.039107 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.903355 0.769617 1.060362 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.837008 0.725190 1.119334 0.045 Uiso 1 1 calc GR . . . .
C47 C -0.1431(7) 0.2846(3) 0.2587(8) 0.0424(14) Uani 1 1 d . . . . .
H47A H -0.217059 0.298283 0.283268 0.051 Uiso 1 1 calc R . . . .
H47B H -0.176020 0.251009 0.209142 0.051 Uiso 1 1 calc R . . . .
C34 C 0.7047(7) 0.2360(2) 0.8232(6) 0.0350(12) Uani 1 1 d . . . . .
H34A H 0.732824 0.214038 0.764176 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.677018 0.213750 0.882033 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.783705 0.258167 0.882541 0.053 Uiso 1 1 calc GR . . . .
C4 C 0.7305(7) 0.7572(2) 0.7751(6) 0.0353(12) Uani 1 1 d . . . . .
H4A H 0.708466 0.736326 0.690929 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.811110 0.779824 0.792064 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.649270 0.778798 0.762240 0.053 Uiso 1 1 calc GR . . . .
B2 B 0.6681(6) 0.3829(2) 0.4587(6) 0.0211(10) Uani 1 1 d . . . . .
B1 B 0.3751(6) 0.6287(2) 0.8278(6) 0.0213(10) Uani 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
C28 Fe1 C19 163.6(2) . . ?
C28 Fe1 C24 40.8(2) . . ?
C28 Fe1 C23 126.1(2) . . ?
C28 Fe1 C27 41.1(2) . . ?
C28 Fe1 C25 68.41(18) . . ?
C28 Fe1 C26 68.5(2) . . ?
C28 Fe1 C20 154.4(2) . . ?
C28 Fe1 C21 120.2(2) . . ?
C28 Fe1 C22 108.3(2) . . ?
C19 Fe1 C24 125.6(2) . . ?
C19 Fe1 C23 40.8(2) . . ?
C19 Fe1 C27 153.6(2) . . ?
C19 Fe1 C25 107.07(19) . . ?
C19 Fe1 C26 119.1(2) . . ?
C19 Fe1 C20 40.8(2) . . ?
C19 Fe1 C21 68.2(2) . . ?
C19 Fe1 C22 68.15(19) . . ?
C24 Fe1 C20 163.6(2) . . ?
C24 Fe1 C22 119.2(2) . . ?
C23 Fe1 C24 106.4(2) . . ?
C23 Fe1 C27 164.6(2) . . ?
C23 Fe1 C25 118.2(2) . . ?
C23 Fe1 C26 152.8(2) . . ?
C23 Fe1 C20 68.9(2) . . ?
C23 Fe1 C21 68.3(2) . . ?
C23 Fe1 C22 40.8(2) . . ?
C27 Fe1 C24 69.1(2) . . ?
C27 Fe1 C20 119.5(2) . . ?
C27 Fe1 C21 108.8(2) . . ?
C27 Fe1 C22 127.5(2) . . ?
C25 Fe1 C24 40.8(2) . . ?
C25 Fe1 C27 68.6(2) . . ?
C25 Fe1 C26 40.5(2) . . ?
C25 Fe1 C20 126.4(2) . . ?
C25 Fe1 C21 164.8(2) . . ?
C25 Fe1 C22 153.3(2) . . ?
C26 Fe1 C24 68.6(2) . . ?
C26 Fe1 C27 40.70(19) . . ?
C26 Fe1 C20 108.0(2) . . ?
C26 Fe1 C21 128.0(3) . . ?
C26 Fe1 C22 165.2(2) . . ?
C20 Fe1 C22 68.2(2) . . ?
C21 Fe1 C24 153.7(2) . . ?
C21 Fe1 C20 40.7(2) . . ?
C21 Fe1 C22 40.0(3) . . ?
C30 O3 B2 126.8(4) . . ?
C2 O2 B1 129.4(4) . . ?
C2 N1 C3 119.3(4) . . ?
C1 N1 C2 120.1(4) . . ?
C1 N1 C3 120.6(4) . . ?
C29 N3 C28 121.2(4) . . ?
C29 N3 B2 119.9(4) . . ?
C28 N3 B2 118.9(4) . . ?
C19 N2 B1 118.0(4) . . ?
C1 N2 C19 118.7(4) . . ?
C1 N2 B1 121.5(4) . . ?
C29 N4 C30 120.2(4) . . ?
C29 N4 C31 120.3(4) . . ?
C30 N4 C31 119.0(4) . . ?
C42 C41 C46 114.1(5) . . ?
C42 C41 B2 119.7(4) . . ?
C46 C41 B2 126.1(4) . . ?
N3 C29 N4 123.8(4) . . ?
N3 C29 H29 118.1 . . ?
N4 C29 H29 118.1 . . ?
F11 C42 C41 119.2(5) . . ?
F11 C42 C43 116.4(5) . . ?
C43 C42 C41 124.3(5) . . ?
F16 C36 C37 116.8(4) . . ?
F16 C36 C35 119.4(4) . . ?
C37 C36 C35 123.7(4) . . ?
N3 C28 Fe1 133.4(3) . . ?
N3 C28 C27 125.9(4) . . ?
C24 C28 Fe1 70.8(3) . . ?
C24 C28 N3 123.8(4) . . ?
C24 C28 C27 109.4(4) . . ?
C27 C28 Fe1 70.4(3) . . ?
O2 C2 N1 116.2(4) . . ?
O1 C2 O2 122.9(4) . . ?
O1 C2 N1 120.9(4) . . ?
F5 C12 C11 116.5(4) . . ?
F5 C12 C7 119.1(5) . . ?
C11 C12 C7 124.4(5) . . ?
F17 C37 C36 120.8(4) . . ?
F17 C37 C38 119.7(4) . . ?
C36 C37 C38 119.5(4) . . ?
N2 C19 Fe1 131.2(3) . . ?
N2 C19 C23 125.8(5) . . ?
N2 C19 C20 124.7(5) . . ?
C23 C19 Fe1 70.2(3) . . ?
C23 C19 C20 109.2(4) . . ?
C20 C19 Fe1 70.6(3) . . ?
F15 C46 C41 120.5(4) . . ?
F15 C46 C45 116.3(4) . . ?
C45 C46 C41 123.1(5) . . ?
F7 C15 C14 120.4(5) . . ?
F7 C15 C16 119.8(4) . . ?
C16 C15 C14 119.8(4) . . ?
F3 C10 C11 120.9(5) . . ?
F3 C10 C9 119.6(5) . . ?
C11 C10 C9 119.4(5) . . ?
F6 C14 C15 116.2(4) . . ?
F6 C14 C13 120.7(4) . . ?
C15 C14 C13 123.1(5) . . ?
F4 C11 C12 120.8(5) . . ?
F4 C11 C10 120.0(5) . . ?
C10 C11 C12 119.2(5) . . ?
C14 C13 B1 126.7(4) . . ?
C18 C13 C14 114.0(4) . . ?
C18 C13 B1 119.1(4) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
F20 C40 C35 121.2(5) . . ?
F20 C40 C39 115.4(4) . . ?
C35 C40 C39 123.4(4) . . ?
O3 C30 N4 115.3(4) . . ?
O4 C30 O3 123.2(4) . . ?
O4 C30 N4 121.5(4) . . ?
N1 C1 H1 117.3 . . ?
N2 C1 N1 125.4(4) . . ?
N2 C1 H1 117.3 . . ?
F8 C16 C15 119.7(5) . . ?
F8 C16 C17 120.5(5) . . ?
C17 C16 C15 119.7(5) . . ?
F2 C9 C10 119.6(5) . . ?
F2 C9 C8 120.6(5) . . ?
C10 C9 C8 119.7(5) . . ?
Fe1 C24 H24 127.3 . . ?
C28 C24 Fe1 68.3(3) . . ?
C28 C24 H24 126.7 . . ?
C28 C24 C25 106.7(4) . . ?
C25 C24 Fe1 69.2(3) . . ?
C25 C24 H24 126.7 . . ?
C12 C7 B1 120.0(4) . . ?
C8 C7 C12 113.4(5) . . ?
C8 C7 B1 126.0(4) . . ?
Fe1 C23 H23 126.0 . . ?
C19 C23 Fe1 69.0(3) . . ?
C19 C23 H23 126.5 . . ?
C19 C23 C22 106.9(5) . . ?
C22 C23 Fe1 70.1(3) . . ?
C22 C23 H23 126.5 . . ?
C36 C35 B2 118.4(4) . . ?
C40 C35 C36 114.4(5) . . ?
C40 C35 B2 126.7(4) . . ?
N1 C3 C6 110.3(4) . . ?
C5 C3 N1 109.1(4) . . ?
C5 C3 C6 107.9(5) . . ?
C5 C3 C4 112.9(4) . . ?
C4 C3 N1 108.0(4) . . ?
C4 C3 C6 108.7(5) . . ?
F19 C39 C40 120.3(5) . . ?
F19 C39 C38 120.4(5) . . ?
C38 C39 C40 119.3(5) . . ?
F14 C45 C46 120.8(5) . . ?
F14 C45 C44 119.3(5) . . ?
C44 C45 C46 119.9(5) . . ?
F10 C18 C13 119.1(4) . . ?
F10 C18 C17 116.4(4) . . ?
C17 C18 C13 124.4(5) . . ?
F13 C44 C45 119.6(5) . . ?
F13 C44 C43 121.0(5) . . ?
C43 C44 C45 119.4(5) . . ?
Fe1 C27 H27 126.8 . . ?
C28 C27 Fe1 68.5(3) . . ?
C28 C27 H27 126.7 . . ?
C26 C27 Fe1 69.6(3) . . ?
C26 C27 C28 106.6(5) . . ?
C26 C27 H27 126.7 . . ?
Fe1 C25 H25 126.1 . . ?
C24 C25 Fe1 70.0(3) . . ?
C24 C25 H25 125.7 . . ?
C26 C25 Fe1 69.8(3) . . ?
C26 C25 C24 108.7(4) . . ?
C26 C25 H25 125.7 . . ?
C32 C31 N4 109.5(4) . . ?
C33 C31 N4 109.1(4) . . ?
C33 C31 C32 107.2(5) . . ?
C34 C31 N4 109.0(4) . . ?
C34 C31 C32 110.1(5) . . ?
C34 C31 C33 111.9(5) . . ?
Fe1 C26 H26 126.5 . . ?
C27 C26 Fe1 69.7(3) . . ?
C27 C26 H26 125.7 . . ?
C25 C26 Fe1 69.7(3) . . ?
C25 C26 C27 108.6(5) . . ?
C25 C26 H26 125.7 . . ?
F1 C8 C9 116.5(4) . . ?
F1 C8 C7 119.7(4) . . ?
C9 C8 C7 123.8(5) . . ?
Fe1 C20 H20 126.7 . . ?
C19 C20 Fe1 68.6(3) . . ?
C19 C20 H20 126.7 . . ?
C19 C20 C21 106.7(5) . . ?
C21 C20 Fe1 69.6(3) . . ?
C21 C20 H20 126.7 . . ?
Fe1 C21 H21 126.1 . . ?
C20 C21 Fe1 69.7(3) . . ?
C20 C21 H21 125.6 . . ?
C22 C21 Fe1 70.1(3) . . ?
C22 C21 C20 108.7(5) . . ?
C22 C21 H21 125.6 . . ?
F12 C43 C42 121.0(5) . . ?
F12 C43 C44 119.8(5) . . ?
C44 C43 C42 119.2(5) . . ?
Fe1 C22 H22 126.8 . . ?
C23 C22 Fe1 69.2(3) . . ?
C23 C22 H22 125.7 . . ?
C21 C22 Fe1 69.9(3) . . ?
C21 C22 C23 108.5(5) . . ?
C21 C22 H22 125.7 . . ?
F9 C17 C16 120.5(4) . . ?
F9 C17 C18 120.8(5) . . ?
C16 C17 C18 118.7(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 . . ?
F18 C38 C37 120.4(4) . . ?
F18 C38 C39 119.9(5) . . ?
C37 C38 C39 119.7(5) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
Cl2 C47 H47A 109.6 . . ?
Cl2 C47 H47B 109.6 . . ?
Cl1 C47 Cl2 110.4(3) . . ?
Cl1 C47 H47A 109.6 . . ?
Cl1 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
O3 B2 N3 105.9(4) . . ?
O3 B2 C41 107.7(4) . . ?
O3 B2 C35 106.9(4) . . ?
N3 B2 C41 105.9(4) . . ?
N3 B2 C35 112.1(4) . . ?
C41 B2 C35 117.8(4) . . ?
O2 B1 N2 106.2(4) . . ?
O2 B1 C13 109.0(4) . . ?
O2 B1 C7 105.5(4) . . ?
N2 B1 C13 104.2(4) . . ?
N2 B1 C7 114.1(4) . . ?
C7 B1 C13 117.5(4) . . ?
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 C28 2.026(5) . ?
Fe1 C19 2.036(4) . ?
Fe1 C24 2.060(4) . ?
Fe1 C23 2.051(5) . ?
Fe1 C27 2.052(5) . ?
Fe1 C25 2.049(5) . ?
Fe1 C26 2.051(5) . ?
Fe1 C20 2.063(5) . ?
Fe1 C21 2.061(5) . ?
Fe1 C22 2.063(5) . ?
Cl2 C47 1.780(7) . ?
Cl1 C47 1.758(7) . ?
F16 C36 1.350(5) . ?
F15 C46 1.347(6) . ?
F20 C40 1.348(5) . ?
F10 C18 1.355(6) . ?
F19 C39 1.337(6) . ?
F5 C12 1.346(6) . ?
F6 C14 1.348(6) . ?
F17 C37 1.348(5) . ?
F11 C42 1.354(6) . ?
F1 C8 1.357(6) . ?
F7 C15 1.340(6) . ?
F8 C16 1.341(6) . ?
F18 C38 1.341(6) . ?
F13 C44 1.341(6) . ?
F14 C45 1.342(6) . ?
F9 C17 1.337(6) . ?
F3 C10 1.341(6) . ?
F2 C9 1.351(6) . ?
F4 C11 1.341(6) . ?
F12 C43 1.337(6) . ?
O3 C30 1.311(6) . ?
O3 B2 1.489(6) . ?
O2 C2 1.305(6) . ?
O2 B1 1.491(6) . ?
O1 C2 1.201(6) . ?
O4 C30 1.198(6) . ?
N1 C2 1.436(6) . ?
N1 C1 1.337(6) . ?
N1 C3 1.526(6) . ?
N3 C29 1.307(6) . ?
N3 C28 1.432(6) . ?
N3 B2 1.563(6) . ?
N2 C19 1.425(6) . ?
N2 C1 1.294(6) . ?
N2 B1 1.571(6) . ?
N4 C29 1.337(6) . ?
N4 C30 1.446(6) . ?
N4 C31 1.527(6) . ?
C41 C42 1.391(7) . ?
C41 C46 1.396(7) . ?
C41 B2 1.630(7) . ?
C29 H29 0.9300 . ?
C42 C43 1.376(7) . ?
C36 C37 1.373(7) . ?
C36 C35 1.399(6) . ?
C28 C24 1.426(7) . ?
C28 C27 1.433(7) . ?
C12 C11 1.374(8) . ?
C12 C7 1.403(7) . ?
C37 C38 1.375(8) . ?
C19 C23 1.426(7) . ?
C19 C20 1.429(8) . ?
C46 C45 1.380(7) . ?
C15 C14 1.383(7) . ?
C15 C16 1.375(8) . ?
C10 C11 1.374(8) . ?
C10 C9 1.375(8) . ?
C14 C13 1.393(6) . ?
C13 C18 1.392(7) . ?
C13 B1 1.640(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.520(7) . ?
C40 C35 1.385(7) . ?
C40 C39 1.392(7) . ?
C1 H1 0.9300 . ?
C16 C17 1.374(7) . ?
C9 C8 1.380(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.431(7) . ?
C7 C8 1.390(7) . ?
C7 B1 1.626(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.433(7) . ?
C35 B2 1.630(7) . ?
C3 C6 1.532(7) . ?
C3 C5 1.525(7) . ?
C3 C4 1.525(8) . ?
C39 C38 1.375(7) . ?
C45 C44 1.377(8) . ?
C18 C17 1.382(7) . ?
C44 C43 1.374(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.427(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.419(8) . ?
C31 C33 1.522(8) . ?
C31 C34 1.522(8) . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.434(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.410(9) . ?
C22 H22 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
