#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:01:21 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350056.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_4350056
loop_
_publ_author_name
'Chen, Xiu-Qin'
'Cai, You-De'
'Ye, Yi-Shan'
'Tong, Ming-Liang'
'Bao, Xin'
_publ_section_title
;
 Investigation of SCO property--structural relationships in a family of
 mononuclear Fe(ii) complexes
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2194
_journal_paper_doi               10.1039/C9QI00577C
_journal_volume                  6
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C13 H13 Fe0.5 N3 Se)'
_chemical_formula_sum            'C26 H26 Fe N6 Se2'
_chemical_formula_weight         636.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           30
_space_group_name_Hall           'P 2 -2bc'
_space_group_name_H-M_alt        'P n c 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.954(2)
_cell_length_b                   15.8604(19)
_cell_length_c                   8.7328(9)
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.012
_cell_measurement_theta_min      2.502
_cell_volume                     2625.2(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         1.074
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.6448.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0847
_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)+(0.0202P)²+30.7685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3514
_reflns_number_total             5319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00577c2.cif
_cod_data_source_block           b_CCDC1
_cod_database_code               4350056
_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   0.894
_shelx_estimated_absorpt_t_min   0.614
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(4) 0.06(4)
2. 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
3. Rigid bond restraints
 C18, C17, C16, C15, C14, N4, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim C22 \\sim C21 \\sim
C20 \\sim N4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C7) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
5. Others
 Fixed Sof: Se2A(0.75) Se2B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C8(H8), C18(H18), C7(H7), C5(H5), C4(H4), C15(H15), C20(H20),
 C17(H17), C21(H21), C16(H16)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C25(H25A,H25B,H25C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z+1/2'
'-x, 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
Se1 Se 0.68954(7) 0.57814(9) 0.3995(2) 0.0303(4) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 0.7749(4) 0.0270(7) Uani 1 2 d S T P
Fe2 Fe 1.0000 0.5000 0.2636(6) 0.0427(10) Uani 1 2 d S T P
Se2A Se 0.82268(12) 0.3709(2) -0.1065(4) 0.0508(7) Uani 0.75 1 d . . .
N3 N 0.5740(7) 0.5329(9) 0.6132(16) 0.029(3) Uani 1 1 d . . .
C13 C 0.6206(8) 0.5493(9) 0.5272(16) 0.016(3) Uani 1 1 d . U .
C10 C 0.5920(10) 0.6257(13) 0.936(2) 0.047(5) Uani 1 1 d . . .
H10A H 0.6275 0.6256 0.8532 0.056 Uiso 1 1 calc R . .
H10B H 0.6145 0.6498 1.0289 0.056 Uiso 1 1 calc R . .
N1 N 0.4765(7) 0.6429(9) 0.8159(14) 0.030(3) Uani 1 1 d . . .
C3 C 0.3062(10) 0.7041(13) 0.652(2) 0.035(5) Uani 1 1 d . . .
H3 H 0.2701 0.6797 0.5916 0.042 Uiso 1 1 calc R . .
N6 N 0.9299(9) 0.4467(15) 0.103(2) 0.075(7) Uani 1 1 d . . .
N2 N 0.5701(7) 0.5396(11) 0.9680(15) 0.036(4) Uani 1 1 d . . .
C2 C 0.3610(9) 0.6578(11) 0.6918(18) 0.034(4) Uani 1 1 d . . .
H2 H 0.3618 0.5999 0.6643 0.040 Uiso 1 1 calc R . .
C1 C 0.4200(8) 0.6925(10) 0.776(2) 0.028(4) Uani 1 1 d . . .
C8 C 0.5311(10) 0.7649(11) 0.937(2) 0.041(5) Uani 1 1 d . . .
H8 H 0.5700 0.7870 0.9929 0.049 Uiso 1 1 calc R . .
C18 C 0.8123(12) 0.7912(14) 0.179(2) 0.051(4) Uani 1 1 d . U .
H18 H 0.8014 0.8496 0.1827 0.061 Uiso 1 1 calc R . .
C7 C 0.4749(9) 0.8140(10) 0.902(3) 0.041(4) Uani 1 1 d . U .
H7 H 0.4744 0.8715 0.9322 0.049 Uiso 1 1 calc R . .
N4 N 0.9568(9) 0.6346(11) 0.297(2) 0.058(4) Uani 1 1 d . U .
C5 C 0.3559(9) 0.8258(10) 0.775(2) 0.036(4) Uani 1 1 d . U .
H5 H 0.3549 0.8841 0.7989 0.043 Uiso 1 1 calc R . .
N5 N 1.0612(8) 0.5510(10) 0.4602(19) 0.047(4) Uani 1 1 d . . .
C4 C 0.2997(13) 0.7920(17) 0.700(3) 0.060(7) Uani 1 1 d . . .
H4 H 0.2583 0.8240 0.6800 0.072 Uiso 1 1 calc R . .
C6 C 0.4146(9) 0.7793(11) 0.8167(18) 0.032(4) Uani 1 1 d . . .
C9 C 0.5300(8) 0.6804(12) 0.890(3) 0.047(5) Uani 1 1 d . . .
C15 C 0.8439(12) 0.6163(17) 0.154(3) 0.072(6) Uani 1 1 d . U .
H15 H 0.8542 0.5580 0.1436 0.087 Uiso 1 1 calc R . .
C19 C 0.8767(14) 0.7525(16) 0.250(3) 0.073(5) Uani 1 1 d . U .
C12 C 0.6326(9) 0.4863(15) 0.988(2) 0.052(6) Uani 1 1 d . . .
H12A H 0.6179 0.4292 1.0162 0.079 Uiso 1 1 calc GR . .
H12B H 0.6624 0.5098 1.0694 0.079 Uiso 1 1 calc GR . .
H12C H 0.6593 0.4844 0.8921 0.079 Uiso 1 1 calc GR . .
C11 C 0.5228(9) 0.5372(13) 1.1083(18) 0.039(5) Uani 1 1 d . . .
H11A H 0.5524 0.5369 1.2017 0.047 Uiso 1 1 calc R . .
H11B H 0.4932 0.5887 1.1107 0.047 Uiso 1 1 calc R . .
C25 C 1.1327(10) 0.5115(16) 0.481(2) 0.063(7) Uani 1 1 d . . .
H25A H 1.1285 0.4500 0.4742 0.095 Uiso 1 1 calc GR . .
H25B H 1.1515 0.5268 0.5822 0.095 Uiso 1 1 calc GR . .
H25C H 1.1648 0.5318 0.4014 0.095 Uiso 1 1 calc GR . .
C20 C 0.9231(13) 0.8012(15) 0.333(2) 0.066(5) Uani 1 1 d . U .
H20 H 0.9121 0.8592 0.3458 0.079 Uiso 1 1 calc R . .
C22 C 1.0028(13) 0.6822(13) 0.368(3) 0.067(5) Uani 1 1 d . U .
C14 C 0.8894(13) 0.6705(13) 0.235(3) 0.061(5) Uani 1 1 d . U .
C26 C 0.8895(11) 0.417(2) 0.017(3) 0.072(8) Uani 1 1 d . . .
C24 C 1.0183(12) 0.5424(13) 0.598(3) 0.056(6) Uani 1 1 d . . .
H24A H 0.9827 0.5881 0.6012 0.067 Uiso 1 1 calc R . .
H24B H 1.0486 0.5474 0.6896 0.067 Uiso 1 1 calc R . .
C23 C 1.0711(11) 0.6416(12) 0.431(4) 0.078(10) Uani 1 1 d . . .
H23A H 1.1098 0.6495 0.3566 0.094 Uiso 1 1 calc R . .
H23B H 1.0848 0.6700 0.5278 0.094 Uiso 1 1 calc R . .
C17 C 0.7716(16) 0.7323(16) 0.110(3) 0.080(7) Uani 1 1 d . U .
H17 H 0.7283 0.7533 0.0708 0.096 Uiso 1 1 calc R . .
C21 C 0.9882(13) 0.7693(15) 0.401(4) 0.086(6) Uani 1 1 d . U .
H21 H 1.0183 0.8032 0.4628 0.103 Uiso 1 1 calc R . .
C16 C 0.7813(14) 0.6522(16) 0.087(3) 0.077(6) Uani 1 1 d . U .
H16 H 0.7488 0.6191 0.0303 0.093 Uiso 1 1 calc R . .
Se2B Se 0.8219(3) 0.4422(6) -0.1031(15) 0.0471(18) Uani 0.25 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'
Se Se -0.0929 2.2259 '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
N3 Fe1 N3 93.3(8) . 2_665
N3 Fe1 N1 102.7(5) 2_665 .
N3 Fe1 N1 102.7(5) . 2_665
N3 Fe1 N1 89.4(5) . .
N3 Fe1 N1 89.4(5) 2_665 2_665
N3 Fe1 N2 92.4(5) . .
N3 Fe1 N2 92.4(5) 2_665 2_665
N3 Fe1 N2 173.4(5) . 2_665
N3 Fe1 N2 173.4(5) 2_665 .
N1 Fe1 N1 162.4(6) . 2_665
N2 Fe1 N1 92.5(5) . 2_665
N2 Fe1 N1 74.1(5) . .
N2 Fe1 N1 92.5(5) 2_665 .
N2 Fe1 N1 74.1(5) 2_665 2_665
N2 Fe1 N2 82.1(8) . 2_665
N6 Fe2 N6 96.5(12) . 2_765
N6 Fe2 N4 86.4(7) . 2_765
N6 Fe2 N4 86.4(7) 2_765 .
N6 Fe2 N4 103.3(8) 2_765 2_765
N6 Fe2 N4 103.3(8) . .
N6 Fe2 N5 171.1(8) . .
N6 Fe2 N5 92.3(7) 2_765 .
N6 Fe2 N5 171.1(8) 2_765 2_765
N6 Fe2 N5 92.3(7) . 2_765
N4 Fe2 N4 165.6(10) 2_765 .
N5 Fe2 N4 93.1(6) 2_765 .
N5 Fe2 N4 75.6(7) 2_765 2_765
N5 Fe2 N4 93.1(6) . 2_765
N5 Fe2 N4 75.6(7) . .
N5 Fe2 N5 78.9(8) . 2_765
Se2B Se2A C26 65.8(11) . .
C13 N3 Fe1 174.9(13) . .
N3 C13 Se1 177.8(13) . .
H10A C10 H10B 108.0 . .
N2 C10 H10A 109.3 . .
N2 C10 H10B 109.3 . .
N2 C10 C9 111.5(14) . .
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C1 N1 Fe1 131.6(10) . .
C9 N1 Fe1 111.0(11) . .
C9 N1 C1 117.3(14) . .
C2 C3 H3 119.2 . .
C2 C3 C4 122(2) . .
C4 C3 H3 119.2 . .
C26 N6 Fe2 178(2) . .
C10 N2 Fe1 106.9(11) . .
C10 N2 C12 109.4(15) . .
C10 N2 C11 110.2(14) . .
C12 N2 Fe1 114.1(11) . .
C12 N2 C11 111.4(14) . .
C11 N2 Fe1 104.5(10) . .
C3 C2 H2 119.0 . .
C3 C2 C1 122.0(17) . .
C1 C2 H2 119.0 . .
N1 C1 C2 121.0(14) . .
N1 C1 C6 123.0(15) . .
C6 C1 C2 116.0(15) . .
C7 C8 H8 121.0 . .
C7 C8 C9 118.0(17) . .
C9 C8 H8 121.0 . .
C19 C18 H18 124.3 . .
C17 C18 H18 124.3 . .
C17 C18 C19 111(2) . .
C8 C7 H7 119.6 . .
C8 C7 C6 120.7(15) . .
C6 C7 H7 119.6 . .
C22 N4 Fe2 110.9(14) . .
C22 N4 C14 121.3(19) . .
C14 N4 Fe2 127.5(16) . .
C4 C5 H5 118.4 . .
C4 C5 C6 123.2(18) . .
C6 C5 H5 118.4 . .
C25 N5 Fe2 114.4(12) . .
C24 N5 Fe2 108.2(13) . .
C24 N5 C25 111.2(17) . .
C24 N5 C23 107.7(15) . .
C23 N5 Fe2 106.9(15) . .
C23 N5 C25 108.2(17) . .
C3 C4 H4 121.8 . .
C5 C4 C3 116(2) . .
C5 C4 H4 121.8 . .
C1 C6 C7 115.6(15) . .
C5 C6 C1 120.4(17) . .
C5 C6 C7 124.0(16) . .
N1 C9 C10 117.5(15) . .
N1 C9 C8 125.2(17) . .
C8 C9 C10 117.1(16) . .
C14 C15 H15 121.1 . .
C14 C15 C16 118(2) . .
C16 C15 H15 121.1 . .
C20 C19 C18 120(2) . .
C14 C19 C18 120(3) . .
C14 C19 C20 119(3) . .
N2 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
N2 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
C11 C11 N2 111.6(13) 2_665 .
C11 C11 H11A 109.3 2_665 .
C11 C11 H11B 109.3 2_665 .
H11A C11 H11B 108.0 . .
N5 C25 H25A 109.5 . .
N5 C25 H25B 109.5 . .
N5 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C19 C20 H20 118.0 . .
C19 C20 C21 124(2) . .
C21 C20 H20 118.0 . .
N4 C22 C23 119.1(18) . .
N4 C22 C21 121(2) . .
C21 C22 C23 119(2) . .
C15 C14 N4 118.1(19) . .
C19 C14 N4 119(3) . .
C19 C14 C15 123(2) . .
N6 C26 Se2A 177(2) . .
N6 C26 Se2B 142(3) . .
Se2B C26 Se2A 37.3(6) . .
N5 C24 C24 109.8(13) . 2_765
N5 C24 H24A 109.7 . .
N5 C24 H24B 109.7 . .
C24 C24 H24A 109.7 2_765 .
C24 C24 H24B 109.7 2_765 .
H24A C24 H24B 108.2 . .
N5 C23 C22 111.1(17) . .
N5 C23 H23A 109.4 . .
N5 C23 H23B 109.4 . .
C22 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C18 C17 H17 114.3 . .
C16 C17 C18 131(3) . .
C16 C17 H17 114.3 . .
C20 C21 H21 122.8 . .
C22 C21 C20 114(3) . .
C22 C21 H21 122.8 . .
C15 C16 H16 121.9 . .
C17 C16 C15 116(3) . .
C17 C16 H16 121.9 . .
Se2A Se2B C26 76.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C13 1.778(15) .
Fe1 N3 2.058(15) .
Fe1 N3 2.058(15) 2_665
Fe1 N1 2.338(14) 2_665
Fe1 N1 2.338(14) .
Fe1 N2 2.236(13) 2_665
Fe1 N2 2.236(13) .
Fe2 N6 2.11(2) 2_765
Fe2 N6 2.11(2) .
Fe2 N4 2.305(16) 2_765
Fe2 N4 2.305(16) .
Fe2 N5 2.225(16) .
Fe2 N5 2.225(16) 2_765
Se2A C26 1.82(3) .
Se2A Se2B 1.131(9) .
N3 C13 1.188(19) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 N2 1.45(2) .
C10 C9 1.52(3) .
N1 C1 1.37(2) .
N1 C9 1.34(2) .
C3 H3 0.9500 .
C3 C2 1.32(2) .
C3 C4 1.46(3) .
N6 C26 1.17(3) .
N2 C12 1.47(2) .
N2 C11 1.52(2) .
C2 H2 0.9500 .
C2 C1 1.44(2) .
C1 C6 1.43(2) .
C8 H8 0.9500 .
C8 C7 1.36(2) .
C8 C9 1.40(2) .
C18 H18 0.9500 .
C18 C19 1.50(3) .
C18 C17 1.35(3) .
C7 H7 0.9500 .
C7 C6 1.47(2) .
N4 C22 1.31(3) .
N4 C14 1.50(3) .
C5 H5 0.9500 .
C5 C4 1.36(3) .
C5 C6 1.38(2) .
N5 C25 1.51(2) .
N5 C24 1.46(2) .
N5 C23 1.47(3) .
C4 H4 0.9500 .
C15 H15 0.9500 .
C15 C14 1.41(4) .
C15 C16 1.44(3) .
C19 C20 1.37(4) .
C19 C14 1.33(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C11 C11 1.46(4) 2_665
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.46(3) .
C22 C23 1.55(3) .
C22 C21 1.44(3) .
C26 Se2B 1.70(2) .
C24 C24 1.52(4) 2_765
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C17 H17 0.9500 .
C17 C16 1.30(3) .
C21 H21 0.9500 .
C16 H16 0.9500 .
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_4
Fe1 N1 C1 C2 0(2) .
Fe1 N1 C1 C6 177.7(11) .
Fe1 N1 C9 C10 -2(2) .
Fe1 N1 C9 C8 -177.2(19) .
Fe1 N2 C11 C11 41.9(19) 2_665
Fe2 N4 C22 C23 -6(3) .
Fe2 N4 C22 C21 179(2) .
Fe2 N4 C14 C15 4(3) .
Fe2 N4 C14 C19 -172.2(16) .
Fe2 N5 C24 C24 42(2) 2_765
Fe2 N5 C23 C22 42(2) .
C10 N2 C11 C11 156.5(17) 2_665
N1 C1 C6 C7 2(2) .
N1 C1 C6 C5 -179.1(16) .
C3 C2 C1 N1 179.8(17) .
C3 C2 C1 C6 2(3) .
N6 C26 Se2B Se2A -174(3) .
N2 C10 C9 N1 -31(3) .
N2 C10 C9 C8 145.0(18) .
C2 C3 C4 C5 6(3) .
C2 C1 C6 C7 -180.0(15) .
C2 C1 C6 C5 -1(2) .
C1 N1 C9 C10 179.2(17) .
C1 N1 C9 C8 4(3) .
C8 C7 C6 C1 0(3) .
C8 C7 C6 C5 -179.1(18) .
C18 C19 C20 C21 -178(2) .
C18 C19 C14 N4 175.6(17) .
C18 C19 C14 C15 -1(3) .
C18 C17 C16 C15 4(4) .
C7 C8 C9 C10 -177.6(18) .
C7 C8 C9 N1 -2(3) .
N4 C22 C23 N5 -25(3) .
N4 C22 C21 C20 -7(4) .
C4 C3 C2 C1 -4(3) .
C4 C5 C6 C1 3(3) .
C4 C5 C6 C7 -177.9(18) .
C6 C5 C4 C3 -5(3) .
C9 C10 N2 Fe1 46.9(17) .
C9 C10 N2 C12 171.0(15) .
C9 C10 N2 C11 -66.1(19) .
C9 N1 C1 C2 178.2(18) .
C9 N1 C1 C6 -4(2) .
C9 C8 C7 C6 0(3) .
C19 C18 C17 C16 -5(4) .
C19 C20 C21 C22 4(4) .
C12 N2 C11 C11 -82(2) 2_665
C25 N5 C24 C24 -85(2) 2_765
C25 N5 C23 C22 165.6(18) .
C20 C19 C14 N4 -5(3) .
C20 C19 C14 C15 179(2) .
C22 N4 C14 C15 178(2) .
C22 N4 C14 C19 1(3) .
C14 N4 C22 C23 179.5(18) .
C14 N4 C22 C21 5(3) .
C14 C15 C16 C17 -1(4) .
C14 C19 C20 C21 2(4) .
C24 N5 C23 C22 -74(2) .
C23 N5 C24 C24 157(2) 2_765
C23 C22 C21 C20 179(2) .
C17 C18 C19 C20 -177(2) .
C17 C18 C19 C14 3(3) .
C21 C22 C23 N5 150(2) .
C16 C15 C14 N4 -176.7(18) .
C16 C15 C14 C19 0(3) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(4)
2 0.06(4)
