#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:49:51 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087795.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_4087795
loop_
_publ_author_name
'Allouch, Fatima'
'Dwadnia, Nejib'
'Vologdin, Nikolay V.'
'Svyaschenko, Yurii V.'
'Cattey, Hélène'
'Penouilh, Marie-José'
'Roger, Julien'
'Naoufal, Daoud'
'Ben Salem, Ridha'
'Pirio, Nadine'
'Hierso, Jean-Cyrille'
_publ_section_title
;
 Converging and Diverging Synthetic Strategies to Tetradentate
 (N,N′)-Diaminomethyl,(P,P′)-Ferrocenyl Ligands: Influence
 of tert-Butyl Groups on Ferrocene Backbone Conformation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5015
_journal_paper_doi               10.1021/acs.organomet.5b00601
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C48 H56 Fe N2'
_chemical_formula_sum            'C48 H56 Fe N2'
_chemical_formula_weight         716.79
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.264(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2442(16)
_cell_length_b                   12.3631(10)
_cell_length_c                   17.4252(14)
_cell_measurement_reflns_used    25002
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.92
_cell_measurement_theta_min      4.28
_cell_volume                     4051.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture micro Cu'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'QUAZAR MX multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25002
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.920
_diffrn_reflns_theta_max         66.920
_diffrn_reflns_theta_min         4.280
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'high brilliance microfocus sealed tube, Cu'
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.6885
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7959.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0314
_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)+(0.0329P)²+3.9908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             3589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00601_si_003.cif
_cod_data_source_block           comp9
_cod_database_code               4087795
_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   0.550
_shelx_estimated_absorpt_t_min   0.381
_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. Uiso/Uaniso restraints and constraints
Uanis(C18B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C15(0.62) C15B(0.38) C16(0.62) H16(0.62) C16B(0.38) H16B(0.38)
 C17(0.62) H17(0.62) C17B(0.38) H17B(0.38) C18(0.62) H18(0.62) C18B(0.38)
 H18B(0.38) C19(0.62) H19(0.62) C19B(0.38) H19B(0.38) C20(0.62) H20(0.62)
 C20B(0.38) H20B(0.38)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C16B(H16B), C17(H17), C17B(H17B), C18(H18), C18B(H18B), C19(H19),
 C19B(H19B), C20(H20), C20B(H20B)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe Fe 0.5000 0.09946(2) 0.2500 0.01472(10) Uani 1 2 d S T P . .
N1 N 0.61179(6) 0.34691(10) 0.13176(7) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.52885(8) 0.00459(12) 0.16518(8) 0.0194(3) Uani 1 1 d . . . . .
H1 H 0.5379 -0.0710 0.1686 0.023 Uiso 1 1 calc R . . . .
C2 C 0.58002(8) 0.08718(12) 0.18994(8) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.6289 0.0763 0.2126 0.023 Uiso 1 1 calc R . . . .
C3 C 0.54537(7) 0.18912(12) 0.17503(8) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.47264(7) 0.16794(12) 0.14022(8) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.4371 0.2213 0.1236 0.022 Uiso 1 1 calc R . . . .
C7 C 0.67389(8) 0.28555(13) 0.12069(9) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.6931 0.3195 0.0781 0.027 Uiso 1 1 calc R . . . .
H7B H 0.6588 0.2112 0.1039 0.027 Uiso 1 1 calc R . . . .
C5 C 0.46169(7) 0.05384(12) 0.13430(8) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.57792(8) 0.29923(12) 0.19258(8) 0.0202(3) Uani 1 1 d . . . . .
H6A H 0.5403 0.3494 0.2016 0.024 Uiso 1 1 calc R . . . .
H6B H 0.6141 0.2947 0.2422 0.024 Uiso 1 1 calc R . . . .
C8 C 0.73240(8) 0.27968(12) 0.19394(9) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.77424(8) 0.18740(13) 0.20959(10) 0.0276(4) Uani 1 1 d . . . . .
H9 H 0.7655 0.1278 0.1745 0.033 Uiso 1 1 calc R . . . .
C10 C 0.82871(9) 0.18142(15) 0.27595(11) 0.0347(4) Uani 1 1 d . . . . .
H10 H 0.8573 0.1182 0.2855 0.042 Uiso 1 1 calc R . . . .
C11 C 0.84161(9) 0.26703(15) 0.32824(11) 0.0337(4) Uani 1 1 d . . . . .
H11 H 0.8785 0.2624 0.3740 0.040 Uiso 1 1 calc R . . . .
C12 C 0.80032(8) 0.35938(14) 0.31323(10) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.8088 0.4184 0.3489 0.035 Uiso 1 1 calc R . . . .
C13 C 0.74650(8) 0.36615(13) 0.24626(9) 0.0245(3) Uani 1 1 d . . . . .
H13 H 0.7190 0.4304 0.2360 0.029 Uiso 1 1 calc R . . . .
C14 C 0.56043(8) 0.36041(13) 0.05716(9) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.5149 0.3880 0.0672 0.030 Uiso 1 1 calc R . . A 1
H14B H 0.5513 0.2897 0.0303 0.030 Uiso 1 1 calc R . . A 1
C15 C 0.5912(6) 0.4433(9) 0.0029(7) 0.0154(16) Uani 0.62 1 d . . . B 1
C15B C 0.5785(10) 0.4198(15) -0.0017(15) 0.022(3) Uani 0.38 1 d . . . B 2
C16 C 0.6260(6) 0.5346(9) 0.0344(5) 0.0223(13) Uani 0.62 1 d . . . B 1
H16 H 0.6333 0.5477 0.0893 0.027 Uiso 0.62 1 calc R . . B 1
C16B C 0.6244(12) 0.5083(15) 0.0158(8) 0.036(4) Uani 0.38 1 d . . . B 2
H16B H 0.6411 0.5253 0.0697 0.044 Uiso 0.38 1 calc R . . B 2
C17 C 0.6505(4) 0.6076(5) -0.0131(4) 0.0327(13) Uani 0.62 1 d . . . B 1
H17 H 0.6740 0.6714 0.0092 0.039 Uiso 0.62 1 calc R . . B 1
C17B C 0.6483(6) 0.5753(9) -0.0398(7) 0.043(3) Uani 0.38 1 d . . . B 2
H17B H 0.6798 0.6343 -0.0245 0.052 Uiso 0.38 1 calc R . . B 2
C18 C 0.6415(3) 0.5896(4) -0.0932(4) 0.0326(12) Uani 0.62 1 d . . . B 1
H18 H 0.6597 0.6396 -0.1254 0.039 Uiso 0.62 1 calc R . . B 1
C18B C 0.6231(5) 0.5491(9) -0.1160(6) 0.038(3) Uani 0.38 1 d . U . B 2
H18B H 0.6383 0.5903 -0.1554 0.046 Uiso 0.38 1 calc R . . B 2
C19 C 0.6057(4) 0.4978(5) -0.1255(3) 0.0400(19) Uani 0.62 1 d . . . B 1
H19 H 0.5982 0.4852 -0.1804 0.048 Uiso 0.62 1 calc R . . B 1
C19B C 0.5763(5) 0.4654(9) -0.1387(6) 0.043(2) Uani 0.38 1 d . . . B 2
H19B H 0.5585 0.4504 -0.1928 0.052 Uiso 0.38 1 calc R . . B 2
C20 C 0.5808(3) 0.4237(7) -0.0773(6) 0.0371(15) Uani 0.62 1 d . . . B 1
H20 H 0.5568 0.3601 -0.0992 0.045 Uiso 0.62 1 calc R . . B 1
C20B C 0.5555(5) 0.4032(10) -0.0814(9) 0.035(2) Uani 0.38 1 d . . . B 2
H20B H 0.5233 0.3454 -0.0981 0.041 Uiso 0.38 1 calc R . . B 2
C21 C 0.39413(8) -0.00266(13) 0.09308(9) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.39731(10) -0.01215(16) 0.00581(10) 0.0372(4) Uani 1 1 d . . . . .
H22A H 0.4376 -0.0580 0.0006 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.4033 0.0599 -0.0153 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.3531 -0.0444 -0.0235 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.38881(10) -0.11545(14) 0.12648(11) 0.0349(4) Uani 1 1 d . . . . .
H23A H 0.3863 -0.1098 0.1819 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.4308 -0.1578 0.1218 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.3459 -0.1513 0.0972 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.32801(9) 0.06254(16) 0.09891(11) 0.0358(4) Uani 1 1 d . . . . .
H24A H 0.3263 0.0723 0.1543 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.2854 0.0237 0.0719 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.3299 0.1334 0.0743 0.054 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'
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
C1 Fe C1 110.34(8) . 2_655
C1 Fe C4 67.69(6) . .
C1 Fe C4 148.22(6) 2_655 .
C1 Fe C4 67.69(6) 2_655 2_655
C1 Fe C4 148.22(6) . 2_655
C1 Fe C5 40.45(6) 2_655 2_655
C1 Fe C5 40.46(6) . .
C1 Fe C5 116.75(6) . 2_655
C1 Fe C5 116.75(6) 2_655 .
C2 Fe C1 132.42(6) . 2_655
C2 Fe C1 40.58(6) 2_655 2_655
C2 Fe C1 40.58(6) . .
C2 Fe C1 132.43(6) 2_655 .
C2 Fe C2 171.47(8) 2_655 .
C2 Fe C3 146.93(6) 2_655 .
C2 Fe C3 40.76(6) . .
C2 Fe C3 40.76(6) 2_655 2_655
C2 Fe C3 146.93(6) . 2_655
C2 Fe C4 115.81(6) . 2_655
C2 Fe C4 68.03(6) . .
C2 Fe C4 68.03(6) 2_655 2_655
C2 Fe C4 115.81(6) 2_655 .
C2 Fe C5 109.09(6) . 2_655
C2 Fe C5 68.44(6) . .
C2 Fe C5 109.08(6) 2_655 .
C2 Fe C5 68.44(6) 2_655 2_655
C3 Fe C1 68.43(6) . .
C3 Fe C1 170.66(6) 2_655 .
C3 Fe C1 170.66(6) . 2_655
C3 Fe C1 68.43(6) 2_655 2_655
C3 Fe C3 114.36(8) . 2_655
C3 Fe C4 108.15(6) 2_655 .
C3 Fe C4 40.71(6) . .
C3 Fe C4 40.71(6) 2_655 2_655
C3 Fe C4 108.15(6) . 2_655
C3 Fe C5 131.08(6) . 2_655
C3 Fe C5 131.07(6) 2_655 .
C3 Fe C5 68.77(6) 2_655 2_655
C3 Fe C5 68.78(6) . .
C4 Fe C4 131.36(8) 2_655 .
C4 Fe C5 170.16(6) . 2_655
C4 Fe C5 40.44(6) 2_655 2_655
C4 Fe C5 40.44(6) . .
C4 Fe C5 170.16(6) 2_655 .
C5 Fe C5 148.42(8) 2_655 .
C7 N1 C6 112.61(12) . .
C7 N1 C14 110.98(12) . .
C14 N1 C6 111.34(11) . .
Fe C1 H1 126.2 . .
C2 C1 Fe 69.31(8) . .
C2 C1 H1 125.6 . .
C2 C1 C5 108.77(13) . .
C5 C1 Fe 70.48(8) . .
C5 C1 H1 125.6 . .
Fe C2 H2 125.9 . .
C1 C2 Fe 70.11(8) . .
C1 C2 H2 125.9 . .
C1 C2 C3 108.26(13) . .
C3 C2 Fe 69.70(8) . .
C3 C2 H2 125.9 . .
C2 C3 Fe 69.54(8) . .
C2 C3 C4 107.12(13) . .
C2 C3 C6 127.30(13) . .
C4 C3 Fe 70.04(8) . .
C4 C3 C6 125.58(13) . .
C6 C3 Fe 125.25(10) . .
Fe C4 H4 126.5 . .
C3 C4 Fe 69.25(8) . .
C3 C4 H4 125.4 . .
C3 C4 C5 109.19(13) . .
C5 C4 Fe 70.41(8) . .
C5 C4 H4 125.4 . .
N1 C7 H7A 108.9 . .
N1 C7 H7B 108.9 . .
N1 C7 C8 113.32(12) . .
H7A C7 H7B 107.7 . .
C8 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
C1 C5 Fe 69.06(8) . .
C1 C5 C4 106.66(12) . .
C1 C5 C21 126.81(14) . .
C4 C5 Fe 69.15(8) . .
C4 C5 C21 126.05(13) . .
C21 C5 Fe 132.73(10) . .
N1 C6 C3 116.31(12) . .
N1 C6 H6A 108.2 . .
N1 C6 H6B 108.2 . .
C3 C6 H6A 108.2 . .
C3 C6 H6B 108.2 . .
H6A C6 H6B 107.4 . .
C9 C8 C7 120.07(14) . .
C9 C8 C13 118.50(14) . .
C13 C8 C7 121.43(14) . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.72(16) . .
C10 C9 H9 119.6 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.39(16) . .
C11 C10 H10 119.8 . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.41(16) . .
C12 C11 H11 120.3 . .
C11 C12 H12 119.9 . .
C11 C12 C13 120.29(16) . .
C13 C12 H12 119.9 . .
C8 C13 H13 119.7 . .
C12 C13 C8 120.69(15) . .
C12 C13 H13 119.7 . .
N1 C14 H14A 109.8 . .
N1 C14 H14B 109.8 . .
N1 C14 C15 109.5(4) . .
H14A C14 H14B 108.2 . .
C15 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
C15B C14 N1 119.8(8) . .
C16 C15 C14 120.3(10) . .
C16 C15 C20 120.1(9) . .
C20 C15 C14 119.6(7) . .
C14 C15B C16B 120(2) . .
C14 C15B C20B 126.7(12) . .
C20B C15B C16B 112.8(17) . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.1(7) . .
C17 C16 H16 119.9 . .
C15B C16B H16B 117.0 . .
C15B C16B C17B 125.9(15) . .
C17B C16B H16B 117.0 . .
C16 C17 H17 119.5 . .
C16 C17 C18 121.0(6) . .
C18 C17 H17 119.5 . .
C16B C17B H17B 122.3 . .
C18B C17B C16B 115.4(11) . .
C18B C17B H17B 122.3 . .
C17 C18 H18 120.5 . .
C19 C18 C17 119.1(5) . .
C19 C18 H18 120.5 . .
C17B C18B H18B 118.7 . .
C17B C18B C19B 122.6(10) . .
C19B C18B H18B 118.7 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.9(6) . .
C20 C19 H19 120.1 . .
C18B C19B H19B 120.6 . .
C18B C19B C20B 118.9(11) . .
C20B C19B H19B 120.6 . .
C15 C20 C19 119.8(6) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C15B C20B C19B 124.3(11) . .
C15B C20B H20B 117.9 . .
C19B C20B H20B 117.9 . .
C5 C21 C22 107.04(12) . .
C5 C21 C23 111.19(13) . .
C5 C21 C24 111.60(13) . .
C23 C21 C22 109.13(14) . .
C23 C21 C24 109.46(14) . .
C24 C21 C22 108.33(14) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe C1 2.0536(14) 2_655
Fe C1 2.0536(14) .
Fe C2 2.0431(14) .
Fe C2 2.0430(14) 2_655
Fe C3 2.0451(14) .
Fe C3 2.0451(14) 2_655
Fe C4 2.0556(14) .
Fe C4 2.0556(14) 2_655
Fe C5 2.0724(14) .
Fe C5 2.0724(14) 2_655
N1 C7 1.4625(19) .
N1 C6 1.4795(18) .
N1 C14 1.4658(19) .
C1 H1 0.9500 .
C1 C2 1.421(2) .
C1 C5 1.427(2) .
C2 H2 0.9500 .
C2 C3 1.424(2) .
C3 C4 1.427(2) .
C3 C6 1.502(2) .
C4 H4 0.9500 .
C4 C5 1.427(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.514(2) .
C5 C21 1.516(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C8 C9 1.390(2) .
C8 C13 1.394(2) .
C9 H9 0.9500 .
C9 C10 1.388(2) .
C10 H10 0.9500 .
C10 C11 1.384(3) .
C11 H11 0.9500 .
C11 C12 1.384(2) .
C12 H12 0.9500 .
C12 C13 1.389(2) .
C13 H13 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.592(10) .
C14 C15B 1.37(2) .
C15 C16 1.368(10) .
C15 C20 1.389(16) .
C15B C16B 1.40(2) .
C15B C20B 1.38(3) .
C16 H16 0.9500 .
C16 C17 1.373(15) .
C16B H16B 0.9500 .
C16B C17B 1.42(3) .
C17 H17 0.9500 .
C17 C18 1.387(7) .
C17B H17B 0.9500 .
C17B C18B 1.352(14) .
C18 H18 0.9500 .
C18 C19 1.383(7) .
C18B H18B 0.9500 .
C18B C19B 1.374(13) .
C19 H19 0.9500 .
C19 C20 1.394(10) .
C19B H19B 0.9500 .
C19B C20B 1.384(18) .
C20 H20 0.9500 .
C20B H20B 0.9500 .
C21 C22 1.539(2) .
C21 C23 1.523(2) .
C21 C24 1.528(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
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
Fe C1 C2 C3 -59.47(10)
Fe C1 C5 C4 59.18(9)
Fe C1 C5 C21 -128.39(14)
Fe C2 C3 C4 -60.26(9)
Fe C2 C3 C6 119.35(14)
Fe C3 C4 C5 -59.24(10)
Fe C3 C6 N1 176.35(10)
Fe C4 C5 C1 -59.13(9)
Fe C4 C5 C21 128.37(14)
Fe C5 C21 C22 179.59(13)
Fe C5 C21 C23 -61.30(19)
Fe C5 C21 C24 61.23(19)
N1 C7 C8 C9 145.80(14)
N1 C7 C8 C13 -35.30(19)
N1 C14 C15 C16 -41.2(12)
N1 C14 C15 C20 140.5(8)
N1 C14 C15B C16B -32(2)
N1 C14 C15B C20B 148.0(15)
C1 C2 C3 Fe 59.73(10)
C1 C2 C3 C4 -0.52(15)
C1 C2 C3 C6 179.08(13)
C1 C5 C21 C22 -85.61(18)
C1 C5 C21 C23 33.5(2)
C1 C5 C21 C24 156.03(14)
C2 C1 C5 Fe -58.91(9)
C2 C1 C5 C4 0.27(15)
C2 C1 C5 C21 172.69(13)
C2 C3 C4 Fe 59.94(9)
C2 C3 C4 C5 0.70(16)
C2 C3 C6 N1 86.33(18)
C3 C4 C5 Fe 58.53(10)
C3 C4 C5 C1 -0.60(15)
C3 C4 C5 C21 -173.10(13)
C4 C3 C6 N1 -94.13(17)
C4 C5 C21 C22 85.40(18)
C4 C5 C21 C23 -155.49(14)
C4 C5 C21 C24 -33.0(2)
C7 N1 C6 C3 -64.96(16)
C7 N1 C14 C15 -71.3(5)
C7 N1 C14 C15B -65.0(11)
C7 C8 C9 C10 179.11(15)
C7 C8 C13 C12 179.93(14)
C5 C1 C2 Fe 59.63(9)
C5 C1 C2 C3 0.16(15)
C6 N1 C7 C8 -60.82(16)
C6 N1 C14 C15 162.4(5)
C6 N1 C14 C15B 168.8(11)
C6 C3 C4 Fe -119.68(14)
C6 C3 C4 C5 -178.92(13)
C8 C9 C10 C11 0.8(3)
C9 C8 C13 C12 -1.2(2)
C9 C10 C11 C12 -0.9(3)
C10 C11 C12 C13 -0.1(3)
C11 C12 C13 C8 1.1(2)
C13 C8 C9 C10 0.2(2)
C14 N1 C7 C8 173.60(12)
C14 N1 C6 C3 60.43(17)
C14 C15 C16 C17 -177.9(8)
C14 C15 C20 C19 178.0(7)
C14 C15B C16B C17B 178.7(14)
C14 C15B C20B C19B -179.2(15)
C15 C16 C17 C18 -1.0(14)
C15B C16B C17B C18B 0(2)
C16 C15 C20 C19 -0.3(16)
C16 C17 C18 C19 1.6(11)
C16B C15B C20B C19B 1(3)
C16B C17B C18B C19B 1.5(16)
C17 C18 C19 C20 -1.5(10)
C17B C18B C19B C20B -1.8(16)
C18 C19 C20 C15 0.9(12)
C18B C19B C20B C15B 0(2)
C20 C15 C16 C17 0.3(17)
C20B C15B C16B C17B -2(3)
