#------------------------------------------------------------------------------
#$Date: 2020-09-17 04:13:32 +0300 (Thu, 17 Sep 2020) $
#$Revision: 256484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559107.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_1559107
loop_
_publ_author_name
'Yan, Lipeng'
'Lan, Jingbo'
'Cheng, Hu'
'Li, Yihang'
'Zhang, Mangang'
'Wu, Di'
'You, Jingsong'
_publ_section_title
;
 Regioselective addition/annulation of ferrocenyl thioamides with
 1,3-diynes via a sulfur-transfer rearrangement to construct extended
 π-conjugated ferrocenes with luminescent property
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04597G
_journal_year                    2020
_chemical_formula_moiety         'C32 H29 Fe N O, H O0.5'
_chemical_formula_sum            'C32 H30 Fe N O1.5'
_chemical_formula_weight         508.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4843(5)
_cell_length_b                   14.5316(6)
_cell_length_c                   26.5664(10)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7320
_cell_measurement_theta_min      3.4800
_cell_volume                     5205.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -10.00   0.50   60.00    --  -14.81  77.00-180.00   64
  2  ω      7.00  52.00   0.50   60.00    --  -14.81  77.00-180.00   90
  3  ω    -10.00  84.00   0.50   60.00    --   16.92  77.00  90.00  188
  4  ω     53.00  83.00   0.50   60.00    --   16.92  77.00 -30.00   60
  5  ω     52.00  79.00   0.50   60.00    --   16.92  77.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169089000
_diffrn_orient_matrix_UB_12      -0.0001589000
_diffrn_orient_matrix_UB_13      -0.0252859000
_diffrn_orient_matrix_UB_21      -0.0495306000
_diffrn_orient_matrix_UB_22      0.0050807000
_diffrn_orient_matrix_UB_23      0.0085212000
_diffrn_orient_matrix_UB_31      0.0050803000
_diffrn_orient_matrix_UB_32      0.0485571000
_diffrn_orient_matrix_UB_33      -0.0010154000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.067
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0448
_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)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3406
_reflns_number_total             5325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04597g2.cif
_cod_data_source_block           190615_s1_ylp
_cod_original_formula_sum        'C32 H30 Fe N O1.50'
_cod_database_code               1559107
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C340
_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   0.863
_shelx_estimated_absorpt_t_min   0.816
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
;
_olex2_date_sample_data_collection 2009-06-08
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.852
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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 0.72845(3) 0.66149(2) 0.22746(2) 0.04357(14) Uani 1 1 d . . . . .
O1 O 0.90728(13) 0.59983(12) 0.31899(6) 0.0556(5) Uani 1 1 d . . . . .
N1 N 0.90621(15) 0.73713(15) 0.35799(7) 0.0468(5) Uani 1 1 d . . . . .
C1 C 0.8852(2) 0.83532(18) 0.36016(11) 0.0583(8) Uani 1 1 d . . . . .
H1A H 0.8425 0.8482 0.3887 0.070 Uiso 1 1 calc R . . . .
H1B H 0.8509 0.8541 0.3298 0.070 Uiso 1 1 calc R . . . .
C2 C 0.9804(2) 0.8889(2) 0.36524(10) 0.0675(8) Uani 1 1 d . . . . .
H2A H 0.9652 0.9538 0.3689 0.081 Uiso 1 1 calc R . . . .
H2B H 1.0196 0.8812 0.3349 0.081 Uiso 1 1 calc R . . . .
C3 C 1.0398(2) 0.8568(3) 0.41030(12) 0.0826(11) Uani 1 1 d . . . . .
H3A H 1.1033 0.8882 0.4107 0.099 Uiso 1 1 calc R . . . .
H3B H 1.0047 0.8729 0.4409 0.099 Uiso 1 1 calc R . . . .
C4 C 1.0566(2) 0.7540(2) 0.40891(11) 0.0719(9) Uani 1 1 d . . . . .
H4A H 1.0875 0.7347 0.4401 0.086 Uiso 1 1 calc R . . . .
H4B H 1.1016 0.7394 0.3816 0.086 Uiso 1 1 calc R . . . .
C5 C 0.9601(2) 0.7014(2) 0.40168(9) 0.0625(8) Uani 1 1 d . . . . .
H5A H 0.9744 0.6366 0.3967 0.075 Uiso 1 1 calc R . . . .
H5B H 0.9193 0.7074 0.4316 0.075 Uiso 1 1 calc R . . . .
C6 C 0.87875(17) 0.68042(17) 0.32053(8) 0.0394(6) Uani 1 1 d . . . . .
C7 C 0.81404(16) 0.72154(16) 0.28056(8) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.71413(16) 0.75354(15) 0.28489(8) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.68815(19) 0.79503(17) 0.23812(8) 0.0431(6) Uani 1 1 d . . . . .
H9 H 0.6270 0.8209 0.2302 0.052 Uiso 1 1 calc R . . . .
C10 C 0.77084(19) 0.79007(19) 0.20602(10) 0.0541(7) Uani 1 1 d . . . . .
H10 H 0.7739 0.8129 0.1733 0.065 Uiso 1 1 calc R . . . .
C11 C 0.84814(18) 0.74488(19) 0.23159(8) 0.0494(7) Uani 1 1 d . . . . .
H11 H 0.9108 0.7324 0.2187 0.059 Uiso 1 1 calc R . . . .
C12 C 0.7350(3) 0.5231(2) 0.23738(17) 0.0894(12) Uani 1 1 d . . . . .
H12 H 0.7710 0.4934 0.2624 0.107 Uiso 1 1 calc R . . . .
C13 C 0.6361(2) 0.5528(2) 0.24084(13) 0.0724(9) Uani 1 1 d . . . . .
H13 H 0.5943 0.5449 0.2683 0.087 Uiso 1 1 calc R . . . .
C14 C 0.6115(2) 0.5967(2) 0.19518(13) 0.0764(10) Uani 1 1 d . . . . .
H14 H 0.5509 0.6238 0.1876 0.092 Uiso 1 1 calc R . . . .
C15 C 0.6933(3) 0.5923(3) 0.16353(13) 0.0979(13) Uani 1 1 d . . . . .
H15 H 0.6973 0.6155 0.1310 0.117 Uiso 1 1 calc R . . . .
C16 C 0.7693(3) 0.5463(3) 0.18994(19) 0.1063(15) Uani 1 1 d . . . . .
H16 H 0.8323 0.5336 0.1775 0.128 Uiso 1 1 calc R . . . .
C17 C 0.64882(16) 0.74672(15) 0.32951(8) 0.0350(5) Uani 1 1 d . . . . .
C18 C 0.67038(17) 0.67507(17) 0.36481(8) 0.0386(6) Uani 1 1 d . . . . .
C19 C 0.69186(18) 0.61512(18) 0.39362(9) 0.0430(6) Uani 1 1 d . . . . .
C20 C 0.71434(17) 0.54495(16) 0.42994(8) 0.0395(6) Uani 1 1 d . . . . .
C21 C 0.79698(19) 0.48900(18) 0.42457(9) 0.0516(7) Uani 1 1 d . . . . .
H21 H 0.8384 0.4960 0.3968 0.062 Uiso 1 1 calc R . . . .
C22 C 0.8177(2) 0.42293(19) 0.46041(10) 0.0642(8) Uani 1 1 d . . . . .
H22 H 0.8734 0.3858 0.4569 0.077 Uiso 1 1 calc R . . . .
C23 C 0.7567(2) 0.41177(19) 0.50116(11) 0.0614(8) Uani 1 1 d . . . . .
H23 H 0.7712 0.3671 0.5251 0.074 Uiso 1 1 calc R . . . .
C24 C 0.6745(2) 0.46588(19) 0.50675(10) 0.0573(7) Uani 1 1 d . . . . .
H24 H 0.6330 0.4577 0.5343 0.069 Uiso 1 1 calc R . . . .
C25 C 0.65339(19) 0.53245(19) 0.47149(9) 0.0507(7) Uani 1 1 d . . . . .
H25 H 0.5977 0.5694 0.4755 0.061 Uiso 1 1 calc R . . . .
C26 C 0.57463(17) 0.80804(17) 0.33596(8) 0.0405(6) Uani 1 1 d . . . . .
H26 H 0.5690 0.8514 0.3104 0.049 Uiso 1 1 calc R . . . .
C27 C 0.50158(17) 0.81784(18) 0.37637(8) 0.0411(6) Uani 1 1 d . . . . .
C28 C 0.48204(19) 0.75309(19) 0.41343(9) 0.0546(7) Uani 1 1 d . . . . .
H28 H 0.5152 0.6970 0.4128 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4143(2) 0.7704(2) 0.45115(10) 0.0657(8) Uani 1 1 d . . . . .
H29 H 0.4031 0.7265 0.4760 0.079 Uiso 1 1 calc R . . . .
C30 C 0.3638(3) 0.8512(3) 0.45210(11) 0.0847(11) Uani 1 1 d . . . . .
H30 H 0.3180 0.8627 0.4775 0.102 Uiso 1 1 calc R . . . .
C31 C 0.3803(3) 0.9151(3) 0.41578(12) 0.1073(15) Uani 1 1 d . . . . .
H31 H 0.3454 0.9703 0.4162 0.129 Uiso 1 1 calc R . . . .
C32 C 0.4488(2) 0.8987(2) 0.37818(10) 0.0732(10) Uani 1 1 d . . . . .
H32 H 0.4594 0.9432 0.3536 0.088 Uiso 1 1 calc R . . . .
O2 O 1.0000 0.4805(2) 0.2500 0.0627(8) Uani 1 2 d S T P . .
H2 H 0.967(2) 0.518(2) 0.2692(10) 0.093(12) Uiso 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 0.0033 0.0016 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C7 Fe1 C8 41.25(8) . . ?
C7 Fe1 C9 69.12(9) . . ?
C7 Fe1 C10 68.81(10) . . ?
C7 Fe1 C11 41.17(8) . . ?
C7 Fe1 C12 108.20(12) . . ?
C7 Fe1 C13 124.11(12) . . ?
C7 Fe1 C14 160.09(12) . . ?
C7 Fe1 C15 158.65(14) . . ?
C7 Fe1 C16 123.06(13) . . ?
C8 Fe1 C13 108.64(12) . . ?
C9 Fe1 C8 40.95(8) . . ?
C9 Fe1 C10 40.41(9) . . ?
C9 Fe1 C13 123.40(12) . . ?
C10 Fe1 C8 68.50(10) . . ?
C10 Fe1 C13 158.42(12) . . ?
C11 Fe1 C8 69.00(9) . . ?
C11 Fe1 C9 68.53(10) . . ?
C11 Fe1 C10 40.58(10) . . ?
C11 Fe1 C12 123.50(13) . . ?
C11 Fe1 C13 160.22(12) . . ?
C11 Fe1 C14 157.32(12) . . ?
C11 Fe1 C15 121.92(14) . . ?
C11 Fe1 C16 107.77(14) . . ?
C12 Fe1 C8 123.86(14) . . ?
C12 Fe1 C9 159.75(15) . . ?
C12 Fe1 C10 158.98(15) . . ?
C12 Fe1 C13 40.35(12) . . ?
C12 Fe1 C15 68.18(16) . . ?
C14 Fe1 C8 123.22(12) . . ?
C14 Fe1 C9 107.10(12) . . ?
C14 Fe1 C10 121.78(13) . . ?
C14 Fe1 C12 68.20(13) . . ?
C14 Fe1 C13 40.54(12) . . ?
C14 Fe1 C15 40.03(13) . . ?
C15 Fe1 C8 158.31(14) . . ?
C15 Fe1 C9 121.75(14) . . ?
C15 Fe1 C10 106.61(15) . . ?
C15 Fe1 C13 67.68(15) . . ?
C16 Fe1 C8 159.56(16) . . ?
C16 Fe1 C9 158.36(18) . . ?
C16 Fe1 C10 123.00(18) . . ?
C16 Fe1 C12 39.93(16) . . ?
C16 Fe1 C13 67.17(16) . . ?
C16 Fe1 C14 67.62(14) . . ?
C16 Fe1 C15 40.71(15) . . ?
C1 N1 C5 114.4(2) . . ?
C6 N1 C1 125.2(2) . . ?
C6 N1 C5 120.4(2) . . ?
N1 C1 C2 110.1(2) . . ?
C1 C2 C3 111.3(3) . . ?
C4 C3 C2 111.3(2) . . ?
C3 C4 C5 111.8(3) . . ?
N1 C5 C4 110.2(2) . . ?
O1 C6 N1 121.4(2) . . ?
O1 C6 C7 122.5(2) . . ?
N1 C6 C7 116.1(2) . . ?
C6 C7 Fe1 130.91(17) . . ?
C8 C7 Fe1 70.03(12) . . ?
C8 C7 C6 128.41(19) . . ?
C11 C7 Fe1 69.44(14) . . ?
C11 C7 C6 123.7(2) . . ?
C11 C7 C8 107.5(2) . . ?
C7 C8 Fe1 68.72(12) . . ?
C7 C8 C17 127.10(19) . . ?
C9 C8 Fe1 69.41(13) . . ?
C9 C8 C7 107.41(19) . . ?
C9 C8 C17 125.5(2) . . ?
C17 C8 Fe1 127.73(16) . . ?
C8 C9 Fe1 69.64(13) . . ?
C10 C9 Fe1 69.81(15) . . ?
C10 C9 C8 108.2(2) . . ?
C9 C10 Fe1 69.78(15) . . ?
C9 C10 C11 108.6(2) . . ?
C11 C10 Fe1 69.17(16) . . ?
C7 C11 Fe1 69.40(14) . . ?
C10 C11 Fe1 70.25(15) . . ?
C10 C11 C7 108.3(2) . . ?
C13 C12 Fe1 70.33(18) . . ?
C16 C12 Fe1 69.8(2) . . ?
C16 C12 C13 107.6(3) . . ?
C12 C13 Fe1 69.33(19) . . ?
C12 C13 C14 107.8(3) . . ?
C14 C13 Fe1 69.16(18) . . ?
C13 C14 Fe1 70.30(16) . . ?
C15 C14 Fe1 70.07(18) . . ?
C15 C14 C13 108.2(3) . . ?
C14 C15 Fe1 69.90(17) . . ?
C14 C15 C16 107.3(4) . . ?
C16 C15 Fe1 69.44(18) . . ?
C12 C16 Fe1 70.24(19) . . ?
C12 C16 C15 109.0(3) . . ?
C15 C16 Fe1 69.85(19) . . ?
C18 C17 C8 116.92(19) . . ?
C26 C17 C8 119.9(2) . . ?
C26 C17 C18 123.2(2) . . ?
C19 C18 C17 177.6(2) . . ?
C18 C19 C20 177.2(3) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 C25 118.7(2) . . ?
C25 C20 C19 120.1(2) . . ?
C22 C21 C20 119.9(2) . . ?
C23 C22 C21 120.4(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 119.9(2) . . ?
C24 C25 C20 120.7(2) . . ?
C17 C26 C27 131.0(2) . . ?
C28 C27 C26 125.6(2) . . ?
C32 C27 C26 117.2(2) . . ?
C32 C27 C28 117.2(2) . . ?
C29 C28 C27 121.2(3) . . ?
C30 C29 C28 120.2(3) . . ?
C31 C30 C29 119.7(3) . . ?
C30 C31 C32 120.4(3) . . ?
C27 C32 C31 121.3(3) . . ?
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 C7 2.021(2) . ?
Fe1 C8 2.038(2) . ?
Fe1 C9 2.035(2) . ?
Fe1 C10 2.035(3) . ?
Fe1 C11 2.021(3) . ?
Fe1 C12 2.029(3) . ?
Fe1 C13 2.043(3) . ?
Fe1 C14 2.027(3) . ?
Fe1 C15 2.030(3) . ?
Fe1 C16 2.024(3) . ?
O1 C6 1.233(3) . ?
N1 C1 1.456(3) . ?
N1 C5 1.465(3) . ?
N1 C6 1.344(3) . ?
C1 C2 1.506(4) . ?
C2 C3 1.514(4) . ?
C3 C4 1.511(4) . ?
C4 C5 1.522(4) . ?
C6 C7 1.499(3) . ?
C7 C8 1.430(3) . ?
C7 C11 1.421(3) . ?
C8 C9 1.425(3) . ?
C8 C17 1.480(3) . ?
C9 C10 1.406(3) . ?
C10 C11 1.407(3) . ?
C12 C13 1.404(4) . ?
C12 C16 1.384(5) . ?
C13 C14 1.410(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.410(5) . ?
C17 C18 1.431(3) . ?
C17 C26 1.351(3) . ?
C18 C19 1.195(3) . ?
C19 C20 1.436(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.388(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.370(4) . ?
C23 C24 1.366(3) . ?
C24 C25 1.376(3) . ?
C26 C27 1.464(3) . ?
C27 C28 1.387(3) . ?
C27 C32 1.375(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.358(4) . ?
C30 C31 1.358(4) . ?
C31 C32 1.381(4) . ?
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 C7 C8 C9 -58.83(16) . . . . ?
Fe1 C7 C8 C17 121.9(2) . . . . ?
Fe1 C7 C11 C10 59.7(2) . . . . ?
Fe1 C8 C9 C10 -59.37(18) . . . . ?
Fe1 C8 C17 C18 66.3(3) . . . . ?
Fe1 C8 C17 C26 -115.3(2) . . . . ?
Fe1 C9 C10 C11 -58.4(2) . . . . ?
Fe1 C10 C11 C7 -59.18(19) . . . . ?
Fe1 C12 C13 C14 58.6(2) . . . . ?
Fe1 C12 C16 C15 -59.3(3) . . . . ?
Fe1 C13 C14 C15 60.0(2) . . . . ?
Fe1 C14 C15 C16 59.6(2) . . . . ?
Fe1 C15 C16 C12 59.5(3) . . . . ?
O1 C6 C7 Fe1 17.9(3) . . . . ?
O1 C6 C7 C8 114.3(3) . . . . ?
O1 C6 C7 C11 -73.2(3) . . . . ?
N1 C1 C2 C3 -55.3(3) . . . . ?
N1 C6 C7 Fe1 -163.49(17) . . . . ?
N1 C6 C7 C8 -67.2(3) . . . . ?
N1 C6 C7 C11 105.4(3) . . . . ?
C1 N1 C5 C4 -56.3(3) . . . . ?
C1 N1 C6 O1 173.0(2) . . . . ?
C1 N1 C6 C7 -5.6(3) . . . . ?
C1 C2 C3 C4 53.5(3) . . . . ?
C2 C3 C4 C5 -51.9(4) . . . . ?
C3 C4 C5 N1 52.1(3) . . . . ?
C5 N1 C1 C2 58.1(3) . . . . ?
C5 N1 C6 O1 -8.2(4) . . . . ?
C5 N1 C6 C7 173.2(2) . . . . ?
C6 N1 C1 C2 -123.1(3) . . . . ?
C6 N1 C5 C4 124.8(3) . . . . ?
C6 C7 C8 Fe1 -127.0(2) . . . . ?
C6 C7 C8 C9 174.2(2) . . . . ?
C6 C7 C8 C17 -5.0(4) . . . . ?
C6 C7 C11 Fe1 126.2(2) . . . . ?
C6 C7 C11 C10 -174.1(2) . . . . ?
C7 C8 C9 Fe1 58.40(16) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 C8 C17 C18 -24.3(3) . . . . ?
C7 C8 C17 C26 154.1(2) . . . . ?
C8 C7 C11 Fe1 -59.94(16) . . . . ?
C8 C7 C11 C10 -0.2(3) . . . . ?
C8 C9 C10 Fe1 59.27(17) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C17 C26 C27 -178.8(2) . . . . ?
C9 C8 C17 C18 156.6(2) . . . . ?
C9 C8 C17 C26 -25.0(4) . . . . ?
C9 C10 C11 Fe1 58.80(19) . . . . ?
C9 C10 C11 C7 -0.4(3) . . . . ?
C11 C7 C8 Fe1 59.56(17) . . . . ?
C11 C7 C8 C9 0.7(3) . . . . ?
C11 C7 C8 C17 -178.5(2) . . . . ?
C12 C13 C14 Fe1 -58.7(2) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C12 C16 Fe1 60.5(2) . . . . ?
C13 C12 C16 C15 1.2(4) . . . . ?
C13 C14 C15 Fe1 -60.2(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 Fe1 -59.9(2) . . . . ?
C14 C15 C16 C12 -0.4(4) . . . . ?
C16 C12 C13 Fe1 -60.2(3) . . . . ?
C16 C12 C13 C14 -1.6(4) . . . . ?
C17 C8 C9 Fe1 -122.3(2) . . . . ?
C17 C8 C9 C10 178.3(2) . . . . ?
C17 C26 C27 C28 -12.8(4) . . . . ?
C17 C26 C27 C32 166.2(3) . . . . ?
C18 C17 C26 C27 -0.6(4) . . . . ?
C19 C20 C21 C22 179.1(2) . . . . ?
C19 C20 C25 C24 -179.5(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C20 C25 C24 0.1(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
C26 C27 C28 C29 177.4(3) . . . . ?
C26 C27 C32 C31 -178.2(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C27 C32 C31 0.9(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
C32 C27 C28 C29 -1.6(4) . . . . ?
