#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:18:12 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706175.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_7706175
loop_
_publ_author_name
'Ohmagari, Hitomi'
'Nakaya, Manabu'
'Tanaka, Kaisei'
'Zenno, Hikaru'
'Akiyoshi, Ryohei'
'Sekine, Yoshihiro'
'Zhang, Yingjie'
'Min, Kil Sik'
'Hasegawa, Miki'
'Lindoy, Leonard F.'
'Hayami, Shinya'
_publ_section_title
;
 Magnetism in a helicate complexes arising with the tetradentate ligand.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              494
_journal_page_last               498
_journal_paper_doi               10.1039/d0dt03990j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H18 Fe N6 Se2'
_chemical_formula_sum            'C30 H18 Fe N6 Se2'
_chemical_formula_weight         680.313
_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_Int_Tables_number      15
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.177(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.077(15)
_cell_length_b                   13.726(15)
_cell_length_c                   15.620(18)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      6.464
_cell_volume                     2775(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9752
_diffrn_measurement_device_type  'Rigaku RAPID FR'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.9829
_diffrn_reflns_Laue_measured_fraction_max 0.9752
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8534
_diffrn_reflns_point_group_measured_fraction_full 0.9829
_diffrn_reflns_point_group_measured_fraction_max 0.9752
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.198
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       needle
_exptl_crystal_F_000             1353.677
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.5242
_refine_diff_density_min         -1.3834
_refine_diff_density_rms         0.2092
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.3034
_refine_ls_goodness_of_fit_ref   1.1974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1974
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+15.6759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1922
_reflns_number_total             3110
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03990j2.cif
_cod_data_source_block           Fe-NCSe
_cod_depositor_comments
'Adding full bibliography for 7706174--7706177.cif.'
_cod_database_code               7706175
_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. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C10B) = Uanis(C13A) = Uanis(C5A) = Uanis(C3) = Uanis(C17) =
Uanis(C7B) = Uanis(C11A) = Uanis(C2B) = Uanis(C8B) = Uanis(C4B) = Uanis(N2B) =
Uanis(C9)
Uanis(C2A) = Uanis(C1) = Uanis(C4A) = Uanis(C13B) = Uanis(C5B) = Uanis(C2) =
Uanis(C6) = Uanis(N2A) = Uanis(C10A) = Uanis(C11B) = Uanis(C7A) = Uanis(C12B) =
Uanis(C9B) = Uanis(C8A)
3. Others
 Fixed Sof: C2A(0.5) C1(0.5) H1(0.5) C4A(0.5) H4A(0.5) C5B(0.5) C6(0.5)
 N2A(0.5) C10A(0.5) C7A(0.5) H7A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C8A(0.5)
 H8A(0.5) C2(0.5) C14B(0.5) H14a(0.5) H14b(0.5) H14c(0.5) C14A(0.5) H14d(0.5)
 H14e(0.5) H14f(0.5) C13B(0.5) C11B(0.5) H11B(0.5) C12B(0.5) H12B(0.5) C9B(0.5)
 C11A(0.5) H11A(0.5) C8B(0.5) H8B(0.5) C9(0.5) C10B(0.5) C17(0.5) C5A(0.5)
 C7B(0.5) H7B(0.5) C2B(0.5) C3(0.5) H3(0.5) C5(0.5) C4B(0.5) H4B(0.5) N2B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4A(H4A), C7A(H7A), C8A(H8A), C11B(H11B), C12B(H12B), C11A(H11A),
 C8B(H8B), C7B(H7B), C3(H3), C4B(H4B)
4.b Fitted hexagon refined as free rotating group:
 N1(C2A,C1,C4A,C5B,C6), C8B(C9,C10B,C17,C5A,C7B)
4.c Idealised Me refined as rotating group:
 C14B(H14a,H14b,H14c), C14A(H14d,H14e,H14f)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Se1 Se 0.12494(7) 0.37447(7) 0.29398(6) 0.0683(4) Uani 1.000000 1 . . . .
Fe1 Fe 0.5 0.36146(11) 0.25 0.0504(5) Uani 1.000000 2 S T P .
N1 N 0.5630(5) 0.4580(4) 0.3594(4) 0.0562(17) Uani 1.000000 1 . . . .
C2A C 0.6007(9) 0.5506(5) 0.3460(5) 0.0698(17) Uani 0.500000 1 G . . 2
C1 C 0.6670(10) 0.5964(7) 0.4113(8) 0.0698(17) Uani 0.500000 1 G . . 2
H1 H 0.6927(10) 0.6597(7) 0.4022(8) 0.084(2) Uiso 0.500000 1 R . . 2
C4A C 0.6955(10) 0.5495(9) 0.4900(7) 0.0698(17) Uani 0.500000 1 G . . 2
H4A H 0.7407(10) 0.5807(9) 0.5346(7) 0.084(2) Uiso 0.500000 1 R . . 2
C5B C 0.6577(13) 0.4569(9) 0.5034(5) 0.0698(17) Uani 0.500000 1 G . . 2
C6 C 0.5915(11) 0.4111(6) 0.4381(5) 0.0698(17) Uani 0.500000 1 G . . 2
N3 N 0.3433(7) 0.3648(7) 0.2655(5) 0.090(3) Uani 1.000000 1 . . . .
C15 C 0.2581(7) 0.3686(7) 0.2763(5) 0.065(2) Uani 1.000000 1 . . . .
N2A N 0.5340(13) 0.2657(14) 0.3727(12) 0.0698(17) Uani 0.500000 1 . . . 2
C10A C 0.5887(17) 0.3073(15) 0.4411(12) 0.0698(17) Uani 0.500000 1 . . . 2
C7A C 0.7221(17) 0.4089(14) 0.5750(11) 0.0698(17) Uani 0.500000 1 . . . 2
H7A H 0.7742(17) 0.4422(14) 0.6125(11) 0.084(2) Uiso 0.500000 1 R . . 2
C12A C 0.4614(15) 0.1306(12) 0.4556(10) 0.0541(13) Uani 0.500000 1 . . . 1
H12A H 0.426(12) 0.083(12) 0.452(10) 0.0649(16) Uiso 0.500000 1 R . . 1
C13A C 0.4432(15) 0.1841(12) 0.3764(10) 0.0541(13) Uani 0.500000 1 . . . 1
C8A C 0.7025(17) 0.3168(13) 0.5832(11) 0.0698(17) Uani 0.500000 1 . . . 2
H8A H 0.7329(17) 0.2842(13) 0.6341(11) 0.084(2) Uiso 0.500000 1 R . . 2
C2 C 0.5878(18) 0.5850(15) 0.2511(12) 0.0698(17) Uani 0.500000 1 . . . 2
C14B C 0.438(2) 0.1260(16) 0.3109(17) 0.084(7) Uani 0.500000 1 . . . 2
H14a H 0.371(4) 0.117(10) 0.331(4) 0.126(10) Uiso 0.500000 1 GR . . 2
H14b H 0.430(9) 0.167(5) 0.259(4) 0.126(10) Uiso 0.500000 1 GR . . 2
H14c H 0.465(6) 0.062(5) 0.297(7) 0.126(10) Uiso 0.500000 1 GR . . 2
C14A C 0.3653(17) 0.1468(14) 0.3039(13) 0.066(6) Uani 0.500000 1 . . . 1
H14d H 0.369(7) 0.186(6) 0.252(3) 0.099(8) Uiso 0.500000 1 GR . . 1
H14e H 0.380(6) 0.079(3) 0.292(5) 0.099(8) Uiso 0.500000 1 GR . . 1
H14f H 0.2959(19) 0.152(8) 0.320(3) 0.099(8) Uiso 0.500000 1 GR . . 1
C13B C 0.5103(18) 0.1723(14) 0.3797(11) 0.0698(17) Uani 0.500000 1 . . . 2
C11B C 0.6084(17) 0.1649(13) 0.5229(11) 0.0698(17) Uani 0.500000 1 . . . 2
H11B H 0.6353(17) 0.1271(13) 0.5719(11) 0.084(2) Uiso 0.500000 1 R . . 2
C12B C 0.5430(18) 0.1215(13) 0.4590(11) 0.0698(17) Uani 0.500000 1 . . . 2
H12B H 0.5188(18) 0.0573(13) 0.4669(11) 0.084(2) Uiso 0.500000 1 R . . 2
C9B C 0.6386(17) 0.2635(14) 0.5204(11) 0.0698(17) Uani 0.500000 1 . . . 2
C11A C 0.5269(14) 0.1667(12) 0.5242(10) 0.0541(13) Uani 0.500000 1 . . . 1
H11A H 0.5393(14) 0.1317(12) 0.5771(10) 0.0649(16) Uiso 0.500000 1 R . . 1
C8B C 0.6371(10) 0.3028(7) 0.5863(5) 0.0541(13) Uani 0.500000 1 . . . 1
H8B H 0.6498(10) 0.2673(7) 0.6390(5) 0.0649(16) Uiso 0.500000 1 R . . 1
C9 C 0.5781(10) 0.2614(7) 0.5144(7) 0.0541(13) Uani 0.500000 1 G . . 1
C10B C 0.5595(9) 0.3133(8) 0.4373(6) 0.0541(13) Uani 0.500000 1 G . . 1
C17 C 0.5998(12) 0.4065(8) 0.4322(6) 0.0541(13) Uani 0.500000 1 G . . 1
C5A C 0.6587(12) 0.4478(7) 0.5041(7) 0.0541(13) Uani 0.500000 1 G . . 1
C7B C 0.6773(10) 0.3960(8) 0.5812(6) 0.0541(13) Uani 0.500000 1 G . . 1
H7B H 0.7176(10) 0.4242(8) 0.6304(6) 0.0649(16) Uiso 0.500000 1 R . . 1
C2B C 0.5647(14) 0.5580(12) 0.3609(10) 0.0541(13) Uani 0.500000 1 . . . 1
C3 C 0.6245(13) 0.6125(12) 0.4279(10) 0.0541(13) Uani 0.500000 1 . . . 1
H3 H 0.6336(13) 0.6808(12) 0.4222(10) 0.0649(16) Uiso 0.500000 1 R . . 1
C5 C 0.5259(19) 0.6072(10) 0.2756(9) 0.072(6) Uani 0.500000 1 . . . 1
C4B C 0.6686(13) 0.5639(13) 0.5006(10) 0.0541(13) Uani 0.500000 1 . . . 1
H4B H 0.7045(13) 0.5987(13) 0.5482(10) 0.0649(16) Uiso 0.500000 1 R . . 1
N2B N 0.4937(11) 0.2691(12) 0.3670(10) 0.0541(13) Uani 0.500000 1 . . . 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84937 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.08118 2.30845 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 Fe1 N1 106.9(3) . 2_655 ?
N3 Fe1 N1 99.2(3) . . ?
N3 Fe1 N1 99.2(3) 2_655 2_655 ?
N3 Fe1 N1 79.3(3) . 2_655 ?
N3 Fe1 N1 79.3(3) 2_655 . ?
N3 Fe1 N3 177.5(5) 2_655 . ?
N2A Fe1 N1 168.6(5) . 2_655 ?
N2A Fe1 N1 72.3(5) . . ?
N2A Fe1 N1 168.6(5) 2_655 . ?
N2A Fe1 N1 72.3(5) 2_655 2_655 ?
N2A Fe1 N3 89.5(5) 2_655 2_655 ?
N2A Fe1 N3 91.9(5) . 2_655 ?
N2A Fe1 N3 89.5(5) . . ?
N2A Fe1 N3 91.9(5) 2_655 . ?
N2A Fe1 N2A 110.8(10) . 2_655 ?
N2B Fe1 N1 76.3(4) 2_655 2_655 ?
N2B Fe1 N1 155.9(4) 2_655 . ?
N2B Fe1 N1 76.3(4) . . ?
N2B Fe1 N1 155.9(4) . 2_655 ?
N2B Fe1 N3 76.6(4) . . ?
N2B Fe1 N3 104.9(4) . 2_655 ?
N2B Fe1 N3 76.6(4) 2_655 2_655 ?
N2B Fe1 N3 104.9(4) 2_655 . ?
N2B Fe1 N2A 13.1(6) . . ?
N2B Fe1 N2A 109.3(4) 2_655 . ?
N2B Fe1 N2A 109.3(4) . 2_655 ?
N2B Fe1 N2A 13.1(6) 2_655 2_655 ?
N2B Fe1 N2B 110.9(9) 2_655 . ?
C2A N1 Fe1 122.0 . 2_655 ?
C6 N1 Fe1 115.2 . 2_655 ?
C6 N1 C2A 120.0 . . ?
C17 N1 Fe1 112.2(6) . 2_655 ?
C17 N1 C2A 120.5(7) . . ?
C17 N1 C6 6.8(12) . . ?
C2B N1 Fe1 127.7(8) . 2_655 ?
C2B N1 C2A 23.5(9) . . ?
C2B N1 C6 116.5(8) . . ?
C2B N1 C17 120.0(10) . . ?
C1 C2A N1 120.0 . . ?
C2 C2A N1 115.6(10) . . ?
C2 C2A C1 122.6(10) . . ?
H1 C1 C2A 120.0(3) . . ?
C4A C1 C2A 120.0 . . ?
C4A C1 H1 120.0(3) . . ?
H4A C4A C1 120.0(3) . . ?
C5B C4A C1 120.0 . . ?
C5B C4A H4A 120.0(3) . . ?
C6 C5B C4A 120.0 . . ?
C7A C5B C4A 110.5(12) . . ?
C7A C5B C6 126.2(11) . . ?
C5B C6 N1 120.0 . . ?
C10A C6 N1 119.1(9) . . ?
C10A C6 C5B 116.3(10) . . ?
C15 N3 Fe1 177.8(7) . . ?
N3 C15 Se1 179.6(8) . . ?
C10A N2A Fe1 116.1(15) . 2_655 ?
C13B N2A Fe1 126.7(14) . 2_655 ?
C13B N2A C10A 117.0(17) . . ?
N2A C10A C6 114.6(16) . . ?
C9B C10A C6 115.7(16) . . ?
C9B C10A N2A 129.5(19) . . ?
H7A C7A C5B 122.8(10) . . ?
C8A C7A C5B 114.4(18) . . ?
C8A C7A H7A 122.8(12) . . ?
C13A C12A H12A 109(12) . . ?
C11A C12A H12A 130(12) . . ?
C11A C12A C13A 120.1(16) . . ?
C14A C13A C12A 119.3(16) . . ?
N2B C13A C12A 120.7(15) . . ?
N2B C13A C14A 120.0(15) . . ?
H8A C8A C7A 118.5(12) . . ?
C9B C8A C7A 123.1(18) . . ?
C9B C8A H8A 118.5(11) . . ?
C5 C2 C2A 107.2(18) 2_655 . ?
H14b C14B H14a 109.5 . . ?
H14c C14B H14a 109.5 . . ?
H14c C14B H14b 109.5 . . ?
C13B C14B H14a 109.5 . . ?
C13B C14B H14b 109.5 . . ?
C13B C14B H14c 109.5 . . ?
H14d C14A C13A 109.5 . . ?
H14e C14A C13A 109.5 . . ?
H14e C14A H14d 109.5 . . ?
H14f C14A C13A 109.5 . . ?
H14f C14A H14d 109.5 . . ?
H14f C14A H14e 109.5 . . ?
C14B C13B N2A 119.4(18) . . ?
C12B C13B N2A 119.8(18) . . ?
C12B C13B C14B 120.2(19) . . ?
C12B C11B H11B 118.3(11) . . ?
C9B C11B H11B 118.3(11) . . ?
C9B C11B C12B 123.4(17) . . ?
C11B C12B C13B 120.1(19) . . ?
H12B C12B C13B 120.0(12) . . ?
H12B C12B C11B 120.0(11) . . ?
C8A C9B C10A 122.2(17) . . ?
C11B C9B C10A 109.2(18) . . ?
C11B C9B C8A 128.5(17) . . ?
H11A C11A C12A 120.6(10) . . ?
C9 C11A C12A 118.7(14) . . ?
C9 C11A H11A 120.6(7) . . ?
C9 C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9 120.0 . . ?
C8B C9 C11A 118.8(9) . . ?
C10B C9 C11A 120.9(9) . . ?
C10B C9 C8B 120.0 . . ?
C17 C10B C9 120.0 . . ?
N2B C10B C9 117.4(9) . . ?
N2B C10B C17 122.6(9) . . ?
C10B C17 N1 115.7(8) . . ?
C5A C17 N1 123.4(8) . . ?
C5A C17 C10B 120.0 . . ?
C7B C5A C17 120.0 . . ?
C4B C5A C17 114.6(9) . . ?
C4B C5A C7B 122.3(8) . . ?
C5A C7B C8B 120.0 . . ?
H7B C7B C8B 120.0(3) . . ?
H7B C7B C5A 120.0(3) . . ?
C3 C2B N1 122.9(14) . . ?
C5 C2B N1 115.4(12) . . ?
C5 C2B C3 119.4(14) . . ?
H3 C3 C2B 120.9(9) . . ?
C4B C3 C2B 118.3(15) . . ?
C4B C3 H3 120.9(10) . . ?
C2B C5 C2 110.1(18) . 2_655 ?
C3 C4B C5A 119.1(13) . . ?
H4B C4B C5A 120.4(7) . . ?
H4B C4B C3 120.4(10) . . ?
C13A N2B Fe1 130.5(11) . . ?
C10B N2B Fe1 107.4(10) . . ?
C10B N2B C13A 122.1(14) . . ?
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
Se1 C15 1.804(10) . ?
Fe1 N1 2.226(6) 2_655 ?
Fe1 N1 2.226(6) . ?
Fe1 N3 2.097(9) . ?
Fe1 N3 2.097(9) 2_655 ?
Fe1 N2A 2.314(18) . ?
Fe1 N2A 2.314(18) 2_655 ?
Fe1 N2B 2.236(17) . ?
Fe1 N2B 2.236(17) 2_655 ?
N1 C2A 1.3900 . ?
N1 C6 1.3900 . ?
N1 C17 1.366(10) . ?
N1 C2B 1.372(18) . ?
C2A C1 1.3900 . ?
C2A C2 1.54(2) . ?
C1 H1 0.9500 . ?
C1 C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5B 1.3900 . ?
C5B C6 1.3900 . ?
C5B C7A 1.458(19) . ?
C6 C10A 1.43(2) . ?
N3 C15 1.151(12) . ?
N2A C10A 1.33(2) . ?
N2A C13B 1.33(3) . ?
C10A C9B 1.45(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.30(3) . ?
C12A H12A 0.80(16) . ?
C12A C13A 1.43(2) . ?
C12A C11A 1.37(2) . ?
C13A C14A 1.50(2) . ?
C13A N2B 1.36(2) . ?
C8A H8A 0.9500 . ?
C8A C9B 1.40(3) . ?
C2 C5 1.52(3) 2_655 ?
C14B H14a 0.9800 . ?
C14B H14b 0.9800 . ?
C14B H14c 0.9800 . ?
C14B C13B 1.47(3) . ?
C14A H14d 0.9800 . ?
C14A H14e 0.9800 . ?
C14A H14f 0.9800 . ?
C13B C12B 1.43(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.36(3) . ?
C11B C9B 1.41(3) . ?
C12B H12B 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C9 1.481(18) . ?
C8B H8B 0.9500 . ?
C8B C9 1.3900 . ?
C8B C7B 1.3900 . ?
C9 C10B 1.3900 . ?
C10B C17 1.3900 . ?
C10B N2B 1.430(16) . ?
C17 C5A 1.3900 . ?
C5A C7B 1.3900 . ?
C5A C4B 1.600(19) . ?
C7B H7B 0.9500 . ?
C2B C3 1.43(2) . ?
C2B C5 1.52(2) . ?
C3 H3 0.9500 . ?
C3 C4B 1.37(2) . ?
C4B H4B 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C2A C1 -160.2(4) 2_655 . . . ?
Fe1 N1 C2A C1 -160.2(4) . . . . ?
Fe1 N1 C2A C2 4.8(10) 2_655 . . . ?
Fe1 N1 C2A C2 4.8(10) . . . . ?
Fe1 N1 C6 C5B 161.4(4) 2_655 . . . ?
Fe1 N1 C6 C5B 161.4(4) . . . . ?
Fe1 N1 C6 C10A 6.3(11) 2_655 . . . ?
Fe1 N1 C6 C10A 6.3(11) . . . . ?
Fe1 N1 C17 C10B -22.8(7) 2_655 . . . ?
Fe1 N1 C17 C10B -22.8(7) . . . . ?
Fe1 N1 C17 C5A 168.5(5) 2_655 . . . ?
Fe1 N1 C17 C5A 168.5(5) . . . . ?
Fe1 N1 C2B C3 -167.2(13) 2_655 . . . ?
Fe1 N1 C2B C3 -167.2(13) . . . . ?
Fe1 N1 C2B C5 -4.9(12) 2_655 . . . ?
Fe1 N1 C2B C5 -4.9(12) . . . . ?
Fe1 N2A C10A C6 18.2(14) 2_655 . . . ?
Fe1 N2A C10A C6 18.2(14) . . . . ?
Fe1 N2A C10A C9B -167.1(14) 2_655 . . . ?
Fe1 N2A C10A C9B -167.1(14) . . . . ?
Fe1 N2A C13B C14B -13(2) 2_655 . . . ?
Fe1 N2A C13B C14B -13(2) . . . . ?
Fe1 N2A C13B C12B 175.8(17) 2_655 . . . ?
Fe1 N2A C13B C12B 175.8(17) . . . . ?
Fe1 N2B C13A C12A 171.5(15) . . . . ?
Fe1 N2B C13A C12A 171.5(15) 2_655 . . . ?
Fe1 N2B C13A C14A -10.2(18) . . . . ?
Fe1 N2B C13A C14A -10.2(18) 2_655 . . . ?
Fe1 N2B C10B C9 -171.8(6) . . . . ?
Fe1 N2B C10B C9 -171.8(6) 2_655 . . . ?
Fe1 N2B C10B C17 11.6(13) . . . . ?
Fe1 N2B C10B C17 11.6(13) 2_655 . . . ?
N1 C2A C1 C4A 0.0(13) . . . . ?
N1 C2A C2 C5 72.7(13) . . . 2_655 ?
N1 C6 C5B C4A -0.0(12) . . . . ?
N1 C6 C5B C7A -157.3(10) . . . . ?
N1 C6 C10A N2A -16.5(16) . . . . ?
N1 C6 C10A C9B 168.0(15) . . . . ?
N1 C17 C10B C9 -169.1(5) . . . . ?
N1 C17 C10B N2B 7.4(18) . . . . ?
N1 C17 C5A C7B 168.2(6) . . . . ?
N1 C17 C5A C4B 7.5(17) . . . . ?
N1 C2B C3 C4B -11.0(19) . . . . ?
N1 C2B C5 C2 64.5(16) . . . 2_655 ?
C2A C1 C4A C5B -0.0(12) . . . . ?
C2A C2 C5 C2B -130.7(12) . . 2_655 2_655 ?
C1 C4A C5B C6 0.0(8) . . . . ?
C1 C4A C5B C7A 160.6(8) . . . . ?
C4A C5B C6 C10A 155.9(10) . . . . ?
C4A C5B C7A C8A -169.6(13) . . . . ?
C5B C6 C10A N2A -172.6(14) . . . . ?
C5B C6 C10A C9B 11.9(11) . . . . ?
C5B C7A C8A C9B 11(2) . . . . ?
C6 C10A N2A C13B -166.1(17) . . . . ?
C6 C10A C9B C8A -12(2) . . . . ?
C6 C10A C9B C11B 165.7(18) . . . . ?
N2A C10A C9B C8A 173(2) . . . . ?
N2A C10A C9B C11B -9(3) . . . . ?
N2A C13B C12B C11B -8(2) . . . . ?
C10A C9B C8A C7A -0(2) . . . . ?
C10A C9B C11B C12B 0(2) . . . . ?
C7A C8A C9B C11B -177(2) . . . . ?
C12A C13A N2B C10B -6(2) . . . . ?
C12A C11A C9 C8B 174.0(14) . . . . ?
C12A C11A C9 C10B 1(2) . . . . ?
C13A N2B C10B C9 6.0(18) . . . . ?
C13A N2B C10B C17 -170.6(13) . . . . ?
C8A C9B C11B C12B 178(2) . . . . ?
C2 C5 C2B C3 -132.5(15) 2_655 . . . ?
C14B C13B C12B C11B -179(2) . . . . ?
C13B C12B C11B C9B 7(2) . . . . ?
C11A C9 C8B C7B -173.5(9) . . . . ?
C11A C9 C10B C17 173.4(9) . . . . ?
C11A C9 C10B N2B -3.3(16) . . . . ?
C8B C9 C10B C17 -0.0(12) . . . . ?
C8B C9 C10B N2B -176.7(8) . . . . ?
C8B C7B C5A C17 0.0(10) . . . . ?
C8B C7B C5A C4B 159.2(8) . . . . ?
C9 C10B C17 C5A 0.0(10) . . . . ?
C10B C17 C5A C7B -0.0(12) . . . . ?
C10B C17 C5A C4B -160.7(7) . . . . ?
C17 C5A C4B C3 -3.2(12) . . . . ?
C5A C4B C3 C2B 4.8(17) . . . . ?
