#------------------------------------------------------------------------------
#$Date: 2022-03-03 22:25:17 +0200 (Thu, 03 Mar 2022) $
#$Revision: 273246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519339.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_4519339
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         'C42 H52 Fe2 N4'
_chemical_formula_sum            'C42 H52 Fe2 N4'
_chemical_formula_weight         724.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9805(5)
_cell_length_b                   16.4818(4)
_cell_length_c                   10.6196(2)
_cell_measurement_reflns_used    7134
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1260
_cell_measurement_theta_min      4.5730
_cell_volume                     3847.25(15)
_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 0.998
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.586
_diffrn_reflns_theta_min         4.624
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96853
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0390
_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)+(0.0511P)²+1.7443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3497
_reflns_number_total             3952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs2c00224_si_002.cif
_cod_data_source_block           s21rlw36
_cod_database_code               4519339
_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   0.617
_shelx_estimated_absorpt_t_min   0.429
_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. Restrained distances
 C17-C12 \\sim C18-C16
 with sigma of 0.02
 C11-C13 \\sim C11-C15
 with sigma of 0.04
 C12-C11 \\sim C16-C11
 with sigma of 0.02
 C12-C13 \\sim C16-C15
 with sigma of 0.02
 C17-C11 \\sim C18-C11
 with sigma of 0.04
 C17-C13 \\sim C18-C15
 with sigma of 0.04
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C11(0.5)
 C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C21(H21), C24(H24), C25(H25), C26(H26), C13(H13),
 C14(H14), C15(H15)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.64758(2) 0.2500 0.76514(4) 0.03357(13) Uani 1 2 d S T P . .
H1 H 0.684(2) 0.189(3) 0.675(4) 0.120(16) Uiso 1 1 d . . . . .
Fe2 Fe 0.71102(2) 0.2500 0.57746(4) 0.03403(13) Uani 1 2 d S T P C .
N1 N 0.79880(10) 0.2500 0.5526(2) 0.0329(5) Uani 1 2 d S T P . .
N2 N 0.69251(10) 0.2500 0.3982(2) 0.0287(5) Uani 1 2 d S T P . .
N3 N 0.60903(7) 0.33650(10) 0.85971(16) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.89576(15) 0.2500 0.4386(4) 0.0585(10) Uani 1 2 d S T P . .
H1A H 0.9096 0.2239 0.3607 0.088 Uiso 0.5 1 calc R U P A -1
H1B H 0.9115 0.2200 0.5113 0.088 Uiso 0.5 1 calc R U P A -1
H1C H 0.9107 0.3060 0.4412 0.088 Uiso 0.5 1 calc R U P A -1
C2 C 0.82684(13) 0.2500 0.4423(3) 0.0359(6) Uani 1 2 d S T P C .
C3 C 0.79572(13) 0.2500 0.3273(3) 0.0344(6) Uani 1 2 d S T P . .
H3 H 0.8206 0.2500 0.2541 0.041 Uiso 1 2 calc R U P C .
C4 C 0.73342(13) 0.2500 0.3058(3) 0.0301(5) Uani 1 2 d S T P C .
C5 C 0.71202(16) 0.2500 0.1708(3) 0.0473(8) Uani 1 2 d S T P . .
H5A H 0.6795 0.2098 0.1605 0.071 Uiso 0.5 1 calc R U P B -1
H5B H 0.7461 0.2362 0.1153 0.071 Uiso 0.5 1 calc R U P B -1
H5C H 0.6966 0.3040 0.1489 0.071 Uiso 0.5 1 calc R U P B -1
C6 C 0.83162(12) 0.2500 0.6693(3) 0.0378(6) Uani 1 2 d S T P . .
C7 C 0.84428(10) 0.32455(18) 0.7270(2) 0.0484(6) Uani 1 1 d . . . . .
C8 C 0.86973(13) 0.3227(2) 0.8475(3) 0.0660(8) Uani 1 1 d . . . . .
H8 H 0.8784 0.3723 0.8894 0.079 Uiso 1 1 calc R U . . .
C9 C 0.88249(19) 0.2500 0.9067(4) 0.0764(15) Uani 1 2 d S T P . .
H9 H 0.9001 0.2500 0.9884 0.092 Uiso 1 2 calc R U P . .
C10 C 0.82942(16) 0.40289(18) 0.6627(3) 0.0678(8) Uani 1 1 d . . . . .
H10A H 0.8480 0.4035 0.5788 0.102 Uiso 1 1 calc R U . . .
H10B H 0.8453 0.4482 0.7125 0.102 Uiso 1 1 calc R U . . .
H10C H 0.7852 0.4082 0.6546 0.102 Uiso 1 1 calc R U . . .
C19 C 0.54664(11) 0.39983(14) 1.0239(2) 0.0424(5) Uani 1 1 d . . . . .
H19A H 0.5792 0.4377 1.0465 0.064 Uiso 1 1 calc R U . . .
H19B H 0.5250 0.3829 1.1002 0.064 Uiso 1 1 calc R U . . .
H19C H 0.5181 0.4267 0.9665 0.064 Uiso 1 1 calc R U . . .
C20 C 0.57361(9) 0.32637(12) 0.95997(18) 0.0307(4) Uani 1 1 d . . . . .
C21 C 0.55876(12) 0.2500 1.0091(3) 0.0325(6) Uani 1 2 d S T P . .
H21 H 0.5359 0.2500 1.0850 0.039 Uiso 1 2 calc R U P . .
C22 C 0.61741(9) 0.41638(12) 0.80865(19) 0.0320(4) Uani 1 1 d . . . . .
C23 C 0.66831(10) 0.46262(13) 0.8440(2) 0.0384(5) Uani 1 1 d . . . . .
C24 C 0.67762(13) 0.53717(15) 0.7855(3) 0.0523(6) Uani 1 1 d . . . . .
H24 H 0.7115 0.5695 0.8092 0.063 Uiso 1 1 calc R U . . .
C25 C 0.63854(15) 0.56480(15) 0.6939(3) 0.0577(7) Uani 1 1 d . . . . .
H25 H 0.6458 0.6155 0.6542 0.069 Uiso 1 1 calc R U . . .
C26 C 0.58910(14) 0.51920(15) 0.6601(2) 0.0521(6) Uani 1 1 d . . . . .
H26 H 0.5625 0.5387 0.5965 0.063 Uiso 1 1 calc R U . . .
C27 C 0.57701(11) 0.44486(13) 0.7169(2) 0.0395(5) Uani 1 1 d . . . . .
C28 C 0.71225(11) 0.43098(15) 0.9405(3) 0.0494(6) Uani 1 1 d . . . . .
H28A H 0.6907 0.4210 1.0197 0.074 Uiso 1 1 calc R U . . .
H28B H 0.7444 0.4711 0.9545 0.074 Uiso 1 1 calc R U . . .
H28C H 0.7303 0.3802 0.9103 0.074 Uiso 1 1 calc R U . . .
C29 C 0.52304(13) 0.39421(17) 0.6787(3) 0.0558(6) Uani 1 1 d . . . . .
H29A H 0.5372 0.3437 0.6399 0.084 Uiso 1 1 calc R U . . .
H29B H 0.4982 0.4244 0.6181 0.084 Uiso 1 1 calc R U . . .
H29C H 0.4986 0.3815 0.7533 0.084 Uiso 1 1 calc R U . . .
C11 C 0.62885(19) 0.2369(5) 0.3720(3) 0.0289(19) Uani 0.5 1 d D . P C -1
C12 C 0.5913(3) 0.3045(4) 0.3603(5) 0.0341(12) Uani 0.5 1 d D . P C -1
C13 C 0.5288(3) 0.2915(6) 0.3467(8) 0.0452(18) Uani 0.5 1 d D . P C -1
H13 H 0.5021 0.3365 0.3392 0.054 Uiso 0.5 1 calc R U P C -1
C14 C 0.5053(3) 0.2125(6) 0.3439(9) 0.0469(18) Uani 0.5 1 d . . P C -1
H14 H 0.4627 0.2041 0.3367 0.056 Uiso 0.5 1 calc R U P C -1
C15 C 0.5441(2) 0.1468(4) 0.3517(4) 0.0449(11) Uani 0.5 1 d D . P C -1
H15 H 0.5282 0.0933 0.3459 0.054 Uiso 0.5 1 calc R U P C -1
C16 C 0.6059(3) 0.1584(5) 0.3680(5) 0.0327(12) Uani 0.5 1 d D . P C -1
C17 C 0.6161(3) 0.3878(4) 0.3680(5) 0.0469(13) Uani 0.5 1 d D . P C -1
H17A H 0.6348 0.3961 0.4509 0.070 Uiso 0.5 1 calc R U P C -1
H17B H 0.5832 0.4271 0.3560 0.070 Uiso 0.5 1 calc R U P C -1
H17C H 0.6469 0.3954 0.3023 0.070 Uiso 0.5 1 calc R U P C -1
C18 C 0.6481(3) 0.0865(3) 0.3836(6) 0.0484(12) Uani 0.5 1 d D . P C -1
H18A H 0.6793 0.0878 0.3177 0.073 Uiso 0.5 1 calc R U P C -1
H18B H 0.6247 0.0361 0.3767 0.073 Uiso 0.5 1 calc R U P C -1
H18C H 0.6677 0.0890 0.4664 0.073 Uiso 0.5 1 calc R U P C -1
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
_geom_angle_publ_flag
Fe2 Fe1 H1 39.1(16) . . ?
N3 Fe1 H1 93.8(16) 7_565 . ?
N3 Fe1 H1 171.5(16) . . ?
N3 Fe1 Fe2 132.45(5) . . ?
N3 Fe1 Fe2 132.45(5) 7_565 . ?
N3 Fe1 N3 94.67(10) . 7_565 ?
Fe1 Fe2 H1 40.3(16) . . ?
N1 Fe2 Fe1 132.76(8) . . ?
N1 Fe2 H1 118.1(16) . . ?
N2 Fe2 Fe1 132.96(7) . . ?
N2 Fe2 H1 124.5(16) . . ?
N2 Fe2 N1 94.28(10) . . ?
C2 N1 Fe2 125.5(2) . . ?
C2 N1 C6 122.1(2) . . ?
C6 N1 Fe2 112.43(18) . . ?
C4 N2 Fe2 125.42(19) . . ?
C4 N2 C11 120.9(3) . . ?
C11 N2 Fe2 113.00(19) . . ?
C20 N3 Fe1 125.34(14) . . ?
C20 N3 C22 119.52(16) . . ?
C22 N3 Fe1 115.00(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.2(3) . . ?
N1 C2 C3 123.0(3) . . ?
C3 C2 C1 117.8(3) . . ?
C2 C3 H3 115.6 . . ?
C4 C3 C2 128.7(3) . . ?
C4 C3 H3 115.6 . . ?
N2 C4 C3 123.1(3) . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 C5 117.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.54(16) . . ?
C7 C6 N1 118.55(16) 7_565 . ?
C7 C6 C7 122.6(3) 7_565 . ?
C6 C7 C10 120.9(2) . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C10 121.6(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C8 120.2(4) 7_565 . ?
C8 C9 H9 119.9 . . ?
C8 C9 H9 119.9 7_565 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N3 C20 C19 119.31(18) . . ?
N3 C20 C21 123.19(19) . . ?
C21 C20 C19 117.49(19) . . ?
C20 C21 C20 127.9(3) 7_565 . ?
C20 C21 H21 116.1 7_565 . ?
C20 C21 H21 116.1 . . ?
C23 C22 N3 119.90(19) . . ?
C27 C22 N3 119.29(19) . . ?
C27 C22 C23 120.6(2) . . ?
C22 C23 C28 120.4(2) . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C28 121.1(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C29 120.1(2) . . ?
C26 C27 C22 118.4(2) . . ?
C26 C27 C29 121.5(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C11 N2 118.2(6) . . ?
C16 C11 N2 119.9(6) . . ?
C16 C11 C12 121.8(6) . . ?
C11 C12 C13 118.0(7) . . ?
C11 C12 C17 121.3(5) . . ?
C13 C12 C17 120.7(7) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C18 120.2(5) . . ?
C15 C16 C11 119.3(7) . . ?
C15 C16 C18 120.5(6) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 H1 1.60(4) . ?
Fe1 Fe2 2.4325(6) . ?
Fe1 N3 1.9388(16) 7_565 ?
Fe1 N3 1.9388(16) . ?
Fe2 H1 1.56(4) . ?
Fe2 N1 1.947(2) . ?
Fe2 N2 1.947(2) . ?
N1 C2 1.324(4) . ?
N1 C6 1.434(4) . ?
N2 C4 1.331(4) . ?
N2 C11 1.443(5) . ?
N3 C20 1.330(3) . ?
N3 C22 1.436(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.515(4) . ?
C2 C3 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 C5 1.509(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(3) . ?
C6 C7 1.401(3) 7_565 ?
C7 C8 1.397(4) . ?
C7 C10 1.497(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 C8 1.383(4) 7_565 ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.509(3) . ?
C20 C21 1.401(2) . ?
C21 C20 1.401(2) 7_565 ?
C21 H21 0.9500 . ?
C22 C23 1.405(3) . ?
C22 C27 1.400(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.502(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 C29 1.506(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 C12 1.393(8) . ?
C11 C16 1.389(9) . ?
C12 C13 1.398(8) . ?
C12 C17 1.481(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 C18 1.514(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
_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 N3 C20 C19 -179.91(15) . . . . ?
Fe1 N3 C20 C21 -1.1(3) . . . . ?
Fe1 N3 C22 C23 -88.4(2) . . . . ?
Fe1 N3 C22 C27 86.8(2) . . . . ?
Fe2 N1 C2 C1 180.000(0) . . . . ?
Fe2 N1 C2 C3 0.000(0) . . . . ?
Fe2 N1 C6 C7 86.8(2) . . . 7_565 ?
Fe2 N1 C6 C7 -86.8(2) . . . . ?
Fe2 N2 C4 C3 0.000(0) . . . . ?
Fe2 N2 C4 C5 180.000(0) . . . . ?
Fe2 N2 C11 C12 91.9(4) . . . . ?
Fe2 N2 C11 C16 -83.6(4) . . . . ?
N1 C2 C3 C4 0.000(0) . . . . ?
N1 C6 C7 C8 172.5(2) . . . . ?
N1 C6 C7 C10 -5.9(4) . . . . ?
N2 C11 C12 C13 -174.2(5) . . . . ?
N2 C11 C12 C17 3.0(7) . . . . ?
N2 C11 C16 C15 175.5(4) . . . . ?
N2 C11 C16 C18 -3.5(6) . . . . ?
N3 C20 C21 C20 -4.9(5) . . . 7_565 ?
N3 C22 C23 C24 175.1(2) . . . . ?
N3 C22 C23 C28 -3.5(3) . . . . ?
N3 C22 C27 C26 -174.10(19) . . . . ?
N3 C22 C27 C29 4.0(3) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 N1 C6 C7 -93.2(2) . . . 7_565 ?
C2 N1 C6 C7 93.2(2) . . . . ?
C2 C3 C4 N2 0.000(0) . . . . ?
C2 C3 C4 C5 180.000(0) . . . . ?
C4 N2 C11 C12 -97.0(4) . . . . ?
C4 N2 C11 C16 87.5(4) . . . . ?
C6 N1 C2 C1 0.000(0) . . . . ?
C6 N1 C2 C3 180.000(0) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C6 C7 C8 -0.9(5) 7_565 . . . ?
C7 C6 C7 C10 -179.3(2) 7_565 . . . ?
C7 C8 C9 C8 -0.5(7) . . . 7_565 ?
C10 C7 C8 C9 179.1(3) . . . . ?
C19 C20 C21 C20 173.9(2) . . . 7_565 ?
C20 N3 C22 C23 95.7(2) . . . . ?
C20 N3 C22 C27 -89.0(2) . . . . ?
C22 N3 C20 C19 -4.5(3) . . . . ?
C22 N3 C20 C21 174.3(2) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C22 C27 C26 1.1(3) . . . . ?
C23 C22 C27 C29 179.3(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C22 -1.2(4) . . . . ?
C25 C26 C27 C29 -179.3(3) . . . . ?
C27 C22 C23 C24 -0.1(3) . . . . ?
C27 C22 C23 C28 -178.7(2) . . . . ?
C28 C23 C24 C25 177.7(3) . . . . ?
C11 N2 C4 C3 -169.9(3) . . . . ?
C11 N2 C4 C5 10.1(3) . . . . ?
C11 C12 C13 C14 -0.5(13) . . . . ?
C12 C11 C16 C15 0.1(6) . . . . ?
C12 C11 C16 C18 -178.9(5) . . . . ?
C12 C13 C14 C15 -1.5(16) . . . . ?
C13 C14 C15 C16 2.9(13) . . . . ?
C14 C15 C16 C11 -2.2(8) . . . . ?
C14 C15 C16 C18 176.7(6) . . . . ?
C16 C11 C12 C13 1.3(7) . . . . ?
C16 C11 C12 C17 178.4(5) . . . . ?
C17 C12 C13 C14 -177.7(9) . . . . ?
