#------------------------------------------------------------------------------
#$Date: 2022-03-03 22:25:17 +0200 (Thu, 03 Mar 2022) $
#$Revision: 273246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519338.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_4519338
loop_
_publ_author_name
'Linford-Wood, Thomas G.'
'Mahon, Mary F.'
'Grayson, Matthew N.'
'Webster, Ruth L.'
_publ_section_title
;
 Iron-Catalyzed H/D Exchange of Primary Silanes, Secondary Silanes, and
 Tertiary Siloxanes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2979
_journal_page_last               2985
_journal_paper_doi               10.1021/acscatal.2c00224
_journal_year                    2022
_chemical_formula_moiety         'C29 H41 B Fe N2'
_chemical_formula_sum            'C29 H41 B Fe N2'
_chemical_formula_weight         484.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1664(2)
_cell_length_b                   12.4604(2)
_cell_length_c                   23.9387(3)
_cell_measurement_reflns_used    10735
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7180
_cell_measurement_theta_min      4.3010
_cell_volume                     5399.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26805
_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         73.039
_diffrn_reflns_theta_min         3.706
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+3.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             5384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs2c00224_si_002.cif
_cod_data_source_block           s21rlw31
_cod_database_code               4519338
_shelxl_version_number           2014-3
_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   0.516
_shelx_estimated_absorpt_t_min   0.350
_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 Ternary CH refined with riding coordinates:
 C22(H22), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.76781(2) 0.44572(2) 0.58921(2) 0.02309(8) Uani 1 1 d . . . . .
H1A H 0.7010(11) 0.5244(17) 0.6184(9) 0.040(5) Uiso 1 1 d . . . . .
H1B H 0.6843(11) 0.3756(16) 0.5908(8) 0.038(5) Uiso 1 1 d . . . . .
N1 N 0.81580(7) 0.46398(10) 0.51951(5) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.85773(7) 0.41153(10) 0.63693(5) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.77778(8) 0.52317(12) 0.47427(6) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.71736(8) 0.47575(13) 0.44348(6) 0.0271(3) Uani 1 1 d . . . . .
C3 C 0.67825(9) 0.53725(15) 0.40229(7) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.6374 0.5065 0.3806 0.042 Uiso 1 1 calc R U . . .
C4 C 0.69809(10) 0.64200(16) 0.39265(7) 0.0400(4) Uani 1 1 d . . . . .
H4 H 0.6705 0.6830 0.3647 0.048 Uiso 1 1 calc R U . . .
C5 C 0.75795(10) 0.68765(14) 0.42346(7) 0.0358(4) Uani 1 1 d . . . . .
H5 H 0.7713 0.7598 0.4163 0.043 Uiso 1 1 calc R U . . .
C6 C 0.79890(9) 0.62921(13) 0.46482(6) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.69492(9) 0.36174(14) 0.45357(7) 0.0347(4) Uani 1 1 d . . . . .
H7A H 0.7368 0.3139 0.4489 0.052 Uiso 1 1 calc R U . . .
H7B H 0.6535 0.3422 0.4266 0.052 Uiso 1 1 calc R U . . .
H7C H 0.6799 0.3549 0.4918 0.052 Uiso 1 1 calc R U . . .
C8 C 0.86384(9) 0.67971(14) 0.49822(8) 0.0373(4) Uani 1 1 d . . . . .
H8A H 0.8607 0.6652 0.5382 0.056 Uiso 1 1 calc R U . . .
H8B H 0.8633 0.7574 0.4919 0.056 Uiso 1 1 calc R U . . .
H8C H 0.9098 0.6494 0.4863 0.056 Uiso 1 1 calc R U . . .
C9 C 0.90896(9) 0.41445(14) 0.45540(7) 0.0327(3) Uani 1 1 d . . . . .
H9A H 0.8705 0.3831 0.4292 0.049 Uiso 1 1 calc R U . . .
H9B H 0.9535 0.3699 0.4565 0.049 Uiso 1 1 calc R U . . .
H9C H 0.9205 0.4870 0.4430 0.049 Uiso 1 1 calc R U . . .
C10 C 0.88180(8) 0.41975(12) 0.51337(6) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.92816(8) 0.37822(12) 0.55792(7) 0.0271(3) Uani 1 1 d . . . . .
H11 H 0.9712 0.3425 0.5476 0.033 Uiso 1 1 calc R U . . .
C12 C 0.92000(8) 0.38201(12) 0.61571(6) 0.0253(3) Uani 1 1 d . . . . .
C13 C 0.98586(9) 0.35332(15) 0.65525(7) 0.0367(4) Uani 1 1 d . . . . .
H13A H 1.0054 0.4183 0.6743 0.055 Uiso 1 1 calc R U . . .
H13B H 1.0241 0.3212 0.6341 0.055 Uiso 1 1 calc R U . . .
H13C H 0.9710 0.3019 0.6831 0.055 Uiso 1 1 calc R U . . .
C14 C 0.85377(8) 0.42117(12) 0.69635(6) 0.0252(3) Uani 1 1 d . . . . .
C15 C 0.82696(8) 0.33476(13) 0.72602(6) 0.0280(3) Uani 1 1 d . . . . .
C16 C 0.81724(9) 0.34886(14) 0.78263(7) 0.0335(4) Uani 1 1 d . . . . .
H16 H 0.7995 0.2910 0.8035 0.040 Uiso 1 1 calc R U . . .
C17 C 0.83311(10) 0.44601(15) 0.80880(7) 0.0361(4) Uani 1 1 d . . . . .
H17 H 0.8256 0.4547 0.8473 0.043 Uiso 1 1 calc R U . . .
C18 C 0.85981(10) 0.53043(14) 0.77912(7) 0.0360(4) Uani 1 1 d . . . . .
H18 H 0.8708 0.5968 0.7975 0.043 Uiso 1 1 calc R U . . .
C19 C 0.87090(9) 0.51946(13) 0.72246(7) 0.0310(3) Uani 1 1 d . . . . .
C20 C 0.80761(10) 0.22992(14) 0.69735(7) 0.0371(4) Uani 1 1 d . . . . .
H20A H 0.7714 0.2426 0.6653 0.056 Uiso 1 1 calc R U . . .
H20B H 0.7865 0.1811 0.7238 0.056 Uiso 1 1 calc R U . . .
H20C H 0.8523 0.1978 0.6842 0.056 Uiso 1 1 calc R U . . .
C21 C 0.90001(13) 0.61193(15) 0.68994(8) 0.0477(5) Uani 1 1 d . . . . .
H21A H 0.9497 0.5947 0.6796 0.072 Uiso 1 1 calc R U . . .
H21B H 0.9020 0.6767 0.7132 0.072 Uiso 1 1 calc R U . . .
H21C H 0.8672 0.6243 0.6559 0.072 Uiso 1 1 calc R U . . .
C22 C 0.63205(9) 0.41206(15) 0.67404(7) 0.0342(4) Uani 1 1 d . . . . .
H22 H 0.6775 0.3870 0.6968 0.041 Uiso 1 1 calc R U . . .
C23 C 0.59961(12) 0.50717(19) 0.70406(8) 0.0498(5) Uani 1 1 d . . . . .
H23A H 0.5814 0.4811 0.7395 0.060 Uiso 1 1 calc R U . . .
H23B H 0.6397 0.5593 0.7140 0.060 Uiso 1 1 calc R U . . .
C24 C 0.53664(13) 0.56553(17) 0.67054(10) 0.0543(6) Uani 1 1 d . . . . .
H24A H 0.5282 0.6350 0.6890 0.065 Uiso 1 1 calc R U . . .
H24B H 0.4910 0.5224 0.6716 0.065 Uiso 1 1 calc R U . . .
C25 C 0.55007(12) 0.58689(17) 0.60893(9) 0.0498(5) Uani 1 1 d . . . . .
H25A H 0.5846 0.6481 0.6076 0.060 Uiso 1 1 calc R U . . .
H25B H 0.5027 0.6086 0.5886 0.060 Uiso 1 1 calc R U . . .
C26 C 0.58166(9) 0.49107(14) 0.57782(7) 0.0335(4) Uani 1 1 d . . . . .
H26 H 0.5955 0.5162 0.5404 0.040 Uiso 1 1 calc R U . . .
C27 C 0.52864(10) 0.39527(18) 0.56898(8) 0.0423(4) Uani 1 1 d . . . . .
H27A H 0.4814 0.4214 0.5501 0.051 Uiso 1 1 calc R U . . .
H27B H 0.5500 0.3436 0.5434 0.051 Uiso 1 1 calc R U . . .
C28 C 0.51200(10) 0.33551(16) 0.62253(8) 0.0421(4) Uani 1 1 d . . . . .
H28A H 0.4749 0.3770 0.6415 0.050 Uiso 1 1 calc R U . . .
H28B H 0.4897 0.2652 0.6118 0.050 Uiso 1 1 calc R U . . .
C29 C 0.57913(10) 0.31661(15) 0.66412(8) 0.0383(4) Uani 1 1 d . . . . .
H29A H 0.6074 0.2552 0.6506 0.046 Uiso 1 1 calc R U . . .
H29B H 0.5614 0.2957 0.7006 0.046 Uiso 1 1 calc R U . . .
B1 B 0.65478(9) 0.45145(15) 0.61395(8) 0.0273(4) 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'
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
H1A Fe1 H1B 68.9(9) . . ?
N1 Fe1 H1A 130.4(7) . . ?
N1 Fe1 H1B 121.6(6) . . ?
N1 Fe1 N2 96.48(5) . . ?
N2 Fe1 H1A 117.4(6) . . ?
N2 Fe1 H1B 124.0(6) . . ?
C1 N1 Fe1 118.73(9) . . ?
C10 N1 Fe1 120.82(10) . . ?
C10 N1 C1 120.42(12) . . ?
C12 N2 Fe1 122.10(10) . . ?
C12 N2 C14 121.10(12) . . ?
C14 N2 Fe1 116.79(10) . . ?
C2 C1 N1 119.06(14) . . ?
C6 C1 N1 119.01(13) . . ?
C6 C1 C2 121.78(14) . . ?
C1 C2 C7 121.69(14) . . ?
C3 C2 C1 118.05(16) . . ?
C3 C2 C7 120.26(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.91(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.31(16) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.85(16) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C8 121.46(14) . . ?
C5 C6 C1 118.11(15) . . ?
C5 C6 C8 120.44(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N1 C10 C9 118.87(13) . . ?
N1 C10 C11 123.71(14) . . ?
C11 C10 C9 117.42(13) . . ?
C10 C11 H11 115.4 . . ?
C10 C11 C12 129.11(14) . . ?
C12 C11 H11 115.4 . . ?
N2 C12 C11 123.29(13) . . ?
N2 C12 C13 118.83(14) . . ?
C11 C12 C13 117.87(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 119.15(13) . . ?
C19 C14 N2 119.24(14) . . ?
C19 C14 C15 121.39(14) . . ?
C14 C15 C20 120.97(14) . . ?
C16 C15 C14 118.35(15) . . ?
C16 C15 C20 120.67(15) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.87(16) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.20(16) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.79(16) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C21 120.80(15) . . ?
C18 C19 C14 118.40(16) . . ?
C18 C19 C21 120.79(16) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 108.7 . . ?
C23 C22 C29 114.32(15) . . ?
C23 C22 B1 108.80(15) . . ?
C29 C22 H22 108.7 . . ?
C29 C22 B1 107.64(13) . . ?
B1 C22 H22 108.7 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.07(16) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 C25 114.49(16) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C24 C25 C26 115.11(15) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C25 C26 H26 108.7 . . ?
C25 C26 B1 107.65(15) . . ?
C27 C26 C25 114.40(15) . . ?
C27 C26 H26 108.7 . . ?
C27 C26 B1 108.46(14) . . ?
B1 C26 H26 108.7 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 C26 115.29(15) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C27 114.65(14) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C22 C29 H29A 108.3 . . ?
C22 C29 H29B 108.3 . . ?
C28 C29 C22 115.91(14) . . ?
C28 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
H1A B1 H1B 106.5(13) . . ?
C22 B1 H1A 111.8(10) . . ?
C22 B1 H1B 108.7(9) . . ?
C26 B1 H1A 110.3(9) . . ?
C26 B1 H1B 111.3(9) . . ?
C26 B1 C22 108.30(13) . . ?
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 H1A 1.75(2) . ?
Fe1 H1B 1.75(2) . ?
Fe1 N1 1.9596(12) . ?
Fe1 N2 1.9599(12) . ?
N1 C1 1.4381(18) . ?
N1 C10 1.3387(19) . ?
N2 C12 1.330(2) . ?
N2 C14 1.4354(19) . ?
C1 C2 1.400(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.503(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C6 C8 1.506(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.513(2) . ?
C10 C11 1.401(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(2) . ?
C12 C13 1.505(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.400(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.504(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 C21 1.511(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.530(3) . ?
C22 C29 1.535(3) . ?
C22 B1 1.606(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.538(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.543(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.537(3) . ?
C26 B1 1.601(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.526(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
B1 H1A 1.24(2) . ?
B1 H1B 1.24(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -73.38(16) . . . . ?
Fe1 N1 C1 C6 102.17(14) . . . . ?
Fe1 N1 C10 C9 166.51(11) . . . . ?
Fe1 N1 C10 C11 -14.0(2) . . . . ?
Fe1 N2 C12 C11 3.5(2) . . . . ?
Fe1 N2 C12 C13 -177.85(11) . . . . ?
Fe1 N2 C14 C15 85.21(15) . . . . ?
Fe1 N2 C14 C19 -89.50(15) . . . . ?
N1 C1 C2 C3 175.75(13) . . . . ?
N1 C1 C2 C7 -4.8(2) . . . . ?
N1 C1 C6 C5 -175.43(13) . . . . ?
N1 C1 C6 C8 4.4(2) . . . . ?
N1 C10 C11 C12 -6.2(3) . . . . ?
N2 C14 C15 C16 -174.31(14) . . . . ?
N2 C14 C15 C20 4.5(2) . . . . ?
N2 C14 C19 C18 173.81(14) . . . . ?
N2 C14 C19 C21 -5.6(2) . . . . ?
C1 N1 C10 C9 -11.6(2) . . . . ?
C1 N1 C10 C11 167.92(14) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
C2 C1 C6 C8 179.86(14) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C8 -179.86(15) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 C2 C7 179.80(14) . . . . ?
C7 C2 C3 C4 179.86(16) . . . . ?
C9 C10 C11 C12 173.32(15) . . . . ?
C10 N1 C1 C2 104.76(16) . . . . ?
C10 N1 C1 C6 -79.69(18) . . . . ?
C10 C11 C12 N2 12.2(3) . . . . ?
C10 C11 C12 C13 -166.42(16) . . . . ?
C12 N2 C14 C15 -95.59(18) . . . . ?
C12 N2 C14 C19 89.70(18) . . . . ?
C14 N2 C12 C11 -175.67(14) . . . . ?
C14 N2 C12 C13 3.0(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C14 C19 C18 -0.8(2) . . . . ?
C15 C14 C19 C21 179.83(16) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C17 C18 C19 C21 179.89(17) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
C19 C14 C15 C20 179.06(15) . . . . ?
C20 C15 C16 C17 -178.27(16) . . . . ?
C22 C23 C24 C25 -44.2(3) . . . . ?
C23 C22 C29 C28 67.7(2) . . . . ?
C23 C22 B1 C26 -62.05(18) . . . . ?
C23 C24 C25 C26 44.9(3) . . . . ?
C24 C25 C26 C27 66.7(2) . . . . ?
C24 C25 C26 B1 -53.9(2) . . . . ?
C25 C26 C27 C28 -67.8(2) . . . . ?
C25 C26 B1 C22 61.98(18) . . . . ?
C26 C27 C28 C29 -42.6(2) . . . . ?
C27 C26 B1 C22 -62.30(18) . . . . ?
C27 C28 C29 C22 43.4(2) . . . . ?
C29 C22 C23 C24 -67.3(2) . . . . ?
C29 C22 B1 C26 62.33(17) . . . . ?
B1 C22 C23 C24 53.0(2) . . . . ?
B1 C22 C29 C28 -53.30(19) . . . . ?
B1 C26 C27 C28 52.4(2) . . . . ?
