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#$Date: 2019-11-23 05:14:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347182.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_4347182
loop_
_publ_author_name
'Hogue, Ross W.'
'Feltham, Humphrey L. C.'
'Miller, Reece G.'
'Brooker, Sally'
_publ_section_title
;
 Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes:
 Access to [HS-HS], [HS-LS], and [LS-LS] States.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4152
_journal_page_last               4165
_journal_paper_doi               10.1021/acs.inorgchem.5b02851
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C48 H62 B4 F16 Fe2 N14 S4'
_chemical_formula_weight         1422.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 134.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6772(16)
_cell_length_b                   24.8009(12)
_cell_length_c                   16.296(2)
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.7410
_cell_measurement_theta_min      4.1780
_cell_volume                     3102.6(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18322
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        62.619
_diffrn_reflns_theta_max         62.619
_diffrn_reflns_theta_min         4.173
_exptl_absorpt_coefficient_mu    5.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.36327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 abspack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0731
_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)+(0.1065P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3475
_reflns_number_total             4897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02851_si_001.cif
_cod_data_source_block           RWH430
_cod_original_cell_volume        3102.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347182
_shelx_shelxl_version_number     2014/7
_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_min   0.454
_shelx_estimated_absorpt_t_max   0.565
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.30429(11) 0.55855(3) 0.07145(6) 0.0197(3) Uani 1 1 d . . . . .
C1 C -0.4326(7) 0.6149(2) 0.1685(4) 0.0278(13) Uani 1 1 d . . . . .
H1 H -0.4353 0.5786 0.1858 0.033 Uiso 1 1 calc R U . . .
C2 C -0.4839(8) 0.6552(2) 0.1989(5) 0.0302(14) Uani 1 1 d . . . . .
H2 H -0.5222 0.6468 0.2354 0.036 Uiso 1 1 calc R U . . .
C3 C -0.4780(8) 0.7081(2) 0.1748(5) 0.0367(16) Uani 1 1 d . . . . .
H3 H -0.5112 0.7367 0.1952 0.044 Uiso 1 1 calc R U . . .
C4 C -0.4235(9) 0.7186(2) 0.1211(5) 0.0383(16) Uani 1 1 d . . . . .
H4 H -0.4213 0.7546 0.1023 0.046 Uiso 1 1 calc R U . . .
C5 C -0.3717(7) 0.6766(2) 0.0943(4) 0.0247(13) Uani 1 1 d . . . . .
C6 C -0.2997(8) 0.6895(2) 0.0434(5) 0.0323(15) Uani 1 1 d . . . . .
H6A H -0.1789 0.7027 0.1054 0.039 Uiso 1 1 calc R U . . .
H6B H -0.3688 0.7195 -0.0114 0.039 Uiso 1 1 calc R U . . .
C7 C -0.5218(7) 0.6331(2) -0.1643(4) 0.0245(13) Uani 1 1 d . . . . .
H7A H -0.5841 0.6650 -0.1710 0.029 Uiso 1 1 calc R U . . .
H7B H -0.5254 0.6349 -0.2266 0.029 Uiso 1 1 calc R U . . .
C8 C -0.6129(7) 0.5835(2) -0.1784(4) 0.0214(12) Uani 1 1 d . . . . .
C9 C -0.8099(7) 0.52150(19) -0.2542(4) 0.0197(12) Uani 1 1 d . . . . .
C10 C -0.9687(8) 0.4891(2) -0.3396(4) 0.0282(13) Uani 1 1 d . . . . .
H10A H -0.9684 0.4755 -0.3966 0.034 Uiso 1 1 calc R U . . .
H10B H -1.0715 0.5129 -0.3802 0.034 Uiso 1 1 calc R U . . .
C11 C -1.1219(7) 0.4614(2) -0.2594(4) 0.0262(13) Uani 1 1 d . . . . .
H11A H -1.2221 0.4802 -0.3303 0.031 Uiso 1 1 calc R U . . .
H11B H -1.1689 0.4317 -0.2467 0.031 Uiso 1 1 calc R U . . .
C12 C -1.0286(8) 0.5004(2) -0.1616(4) 0.0243(13) Uani 1 1 d . . . . .
C13 C -1.1167(8) 0.5422(2) -0.1664(5) 0.0287(13) Uani 1 1 d . . . . .
H13 H -1.2346 0.5489 -0.2345 0.034 Uiso 1 1 calc R U . . .
C14 C -1.0335(8) 0.5747(2) -0.0713(5) 0.0279(14) Uani 1 1 d . . . . .
H14 H -1.0931 0.6042 -0.0741 0.033 Uiso 1 1 calc R U . . .
C15 C -0.8644(9) 0.5638(2) 0.0265(5) 0.0298(14) Uani 1 1 d . . . . .
H15 H -0.8060 0.5845 0.0937 0.036 Uiso 1 1 calc R U . . .
C16 C -0.7812(8) 0.5220(2) 0.0251(4) 0.0231(13) Uani 1 1 d . . . . .
H16 H -0.6633 0.5147 0.0926 0.028 Uiso 1 1 calc R U . . .
C17 C -0.8797(8) 0.5955(2) -0.3887(4) 0.0261(13) Uani 1 1 d . . . . .
H17A H -0.9666 0.5696 -0.4497 0.031 Uiso 1 1 calc R U . . .
H17B H -0.8024 0.6058 -0.3996 0.031 Uiso 1 1 calc R U . . .
C18 C -0.9741(9) 0.6454(2) -0.4020(5) 0.0382(16) Uani 1 1 d . . . . .
H18 H -0.8882 0.6695 -0.3350 0.046 Uiso 1 1 calc R U . . .
C19 C -1.1184(8) 0.6323(3) -0.4080(5) 0.0440(17) Uani 1 1 d . . . . .
H19A H -1.2056 0.6097 -0.4749 0.066 Uiso 1 1 calc R U . . .
H19B H -1.1732 0.6658 -0.4143 0.066 Uiso 1 1 calc R U . . .
H19C H -1.0700 0.6130 -0.3388 0.066 Uiso 1 1 calc R U . . .
C20 C -1.0452(11) 0.6746(3) -0.5110(5) 0.063(2) Uani 1 1 d . . . . .
H20A H -1.1310 0.6515 -0.5775 0.095 Uiso 1 1 calc R U . . .
H20B H -0.9490 0.6822 -0.5050 0.095 Uiso 1 1 calc R U . . .
H20C H -1.1006 0.7085 -0.5197 0.095 Uiso 1 1 calc R U . . .
N1 N -0.3792(6) 0.62476(16) 0.1156(3) 0.0225(10) Uani 1 1 d . . . . .
N2 N -0.5510(6) 0.54781(15) -0.0981(3) 0.0206(10) Uani 1 1 d . . . . .
N3 N -0.6760(6) 0.50774(16) -0.1462(3) 0.0200(10) Uani 1 1 d . . . . .
N4 N -0.7744(6) 0.56845(16) -0.2772(3) 0.0214(10) Uani 1 1 d . . . . .
N5 N -0.8588(6) 0.49095(16) -0.0674(3) 0.0207(10) Uani 1 1 d . . . . .
S1 S -0.29723(19) 0.63549(5) -0.02860(10) 0.0255(4) Uani 1 1 d . . . . .
S2 S -0.99114(19) 0.43249(5) -0.28051(10) 0.0247(4) Uani 1 1 d . . . . .
B1 B -0.4100(9) 0.5115(3) 0.3626(5) 0.0257(15) Uani 1 1 d . . . . .
F1 F -0.3779(5) 0.50549(15) 0.4606(3) 0.0417(9) Uani 1 1 d . . . . .
F2 F -0.4691(5) 0.46308(13) 0.3026(3) 0.0422(9) Uani 1 1 d . . . . .
F3 F -0.5337(5) 0.55093(13) 0.2943(3) 0.0399(9) Uani 1 1 d . . . . .
F4 F -0.2538(4) 0.52606(12) 0.3943(3) 0.0312(8) Uani 1 1 d . . . . .
B2 B 0.2308(11) 0.7104(3) 0.2477(7) 0.043(2) Uani 1 1 d . . . . .
F5 F 0.2152(7) 0.65790(16) 0.2258(4) 0.0828(16) Uani 1 1 d . . . . .
F6 F 0.2957(18) 0.7465(5) 0.2194(11) 0.070(3) Uiso 0.4 1 d . . P A 1
F7 F 0.3622(19) 0.7207(5) 0.3733(12) 0.084(4) Uiso 0.4 1 d . . P A 1
F8 F 0.0820(14) 0.7385(4) 0.2176(8) 0.038(2) Uiso 0.4 1 d . . P A 1
F9 F 0.2067(13) 0.7350(4) 0.1614(8) 0.084(3) Uiso 0.6 1 d . . P A 2
F10 F 0.3957(15) 0.7198(4) 0.3427(9) 0.099(3) Uiso 0.6 1 d . . P A 2
F11 F 0.1197(14) 0.7237(4) 0.2546(9) 0.092(3) Uiso 0.6 1 d . . P A 2
N6 N -0.3794(9) 0.6556(2) -0.2952(5) 0.0550(17) Uani 1 1 d . . . . .
C21 C -0.1479(8) 0.3288(3) 0.1113(5) 0.0336(15) Uani 1 1 d . . . . .
C22 C -0.0670(10) 0.2867(3) 0.0997(6) 0.0495(19) Uani 1 1 d . . . . .
H22A H 0.0599 0.2908 0.1595 0.074 Uiso 1 1 calc R U . . .
H22B H -0.1066 0.2894 0.0246 0.074 Uiso 1 1 calc R U . . .
H22C H -0.0996 0.2514 0.1071 0.074 Uiso 1 1 calc R U . . .
N7 N -0.2085(8) 0.3621(2) 0.1204(4) 0.0439(14) Uani 1 1 d . . . . .
C23 C -0.4489(9) 0.6363(2) -0.3836(6) 0.0412(16) Uani 1 1 d . . . . .
C24 C -0.5295(9) 0.6126(3) -0.4903(5) 0.0508(18) Uani 1 1 d . . . . .
H24A H -0.5366 0.6393 -0.5377 0.076 Uiso 1 1 calc R U . . .
H24B H -0.6470 0.6005 -0.5293 0.076 Uiso 1 1 calc R U . . .
H24C H -0.4603 0.5817 -0.4772 0.076 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
N2 Fe1 N3 96.89(15) . 3_465
N2 Fe1 N1 96.71(16) . .
N3 Fe1 N1 100.86(16) 3_465 .
N2 Fe1 N5 100.69(16) . 3_465
N3 Fe1 N5 88.91(16) 3_465 3_465
N1 Fe1 N5 158.87(17) . 3_465
N2 Fe1 S1 79.82(11) . .
N3 Fe1 S1 176.69(11) 3_465 .
N1 Fe1 S1 79.99(12) . .
N5 Fe1 S1 91.33(11) 3_465 .
N2 Fe1 S2 177.01(12) . 3_465
N3 Fe1 S2 80.12(11) 3_465 3_465
N1 Fe1 S2 83.72(12) . 3_465
N5 Fe1 S2 79.54(11) 3_465 3_465
S1 Fe1 S2 103.16(5) . 3_465
N1 C1 C2 123.1(5) . .
C3 C2 C1 118.4(6) . .
C4 C3 C2 119.0(5) . .
C3 C4 C5 119.9(6) . .
N1 C5 C4 121.8(5) . .
N1 C5 C6 119.2(5) . .
C4 C5 C6 118.9(5) . .
C5 C6 S1 116.6(4) . .
C8 C7 S1 112.7(3) . .
N2 C8 N4 109.9(5) . .
N2 C8 C7 125.6(5) . .
N4 C8 C7 124.5(4) . .
N3 C9 N4 109.7(4) . .
N3 C9 C10 125.7(4) . .
N4 C9 C10 124.4(4) . .
C9 C10 S2 114.2(4) . .
C12 C11 S2 115.3(4) . .
N5 C12 C13 121.6(5) . .
N5 C12 C11 118.0(5) . .
C13 C12 C11 120.4(5) . .
C12 C13 C14 119.8(6) . .
C15 C14 C13 119.2(5) . .
C14 C15 C16 118.3(5) . .
N5 C16 C15 123.2(5) . .
N4 C17 C18 114.2(4) . .
C19 C18 C17 112.5(5) . .
C19 C18 C20 111.3(6) . .
C17 C18 C20 107.1(5) . .
C1 N1 C5 117.8(4) . .
C1 N1 Fe1 119.7(3) . .
C5 N1 Fe1 122.5(3) . .
C8 N2 N3 107.3(4) . .
C8 N2 Fe1 121.3(4) . .
N3 N2 Fe1 131.3(3) . .
C9 N3 N2 107.0(4) . .
C9 N3 Fe1 120.7(3) . 3_465
N2 N3 Fe1 131.6(3) . 3_465
C9 N4 C8 106.1(4) . .
C9 N4 C17 127.7(4) . .
C8 N4 C17 126.0(4) . .
C16 N5 C12 117.9(5) . .
C16 N5 Fe1 118.4(4) . 3_465
C12 N5 Fe1 122.3(3) . 3_465
C6 S1 C7 102.4(3) . .
C6 S1 Fe1 96.90(19) . .
C7 S1 Fe1 98.86(17) . .
C11 S2 C10 101.5(3) . .
C11 S2 Fe1 96.42(17) . 3_465
C10 S2 Fe1 98.22(18) . 3_465
F3 B1 F1 109.7(5) . .
F3 B1 F2 109.4(5) . .
F1 B1 F2 110.2(5) . .
F3 B1 F4 109.8(5) . .
F1 B1 F4 108.8(5) . .
F2 B1 F4 108.8(5) . .
F11 B2 F10 113.7(9) . .
F11 B2 F5 108.6(8) . .
F10 B2 F5 107.6(7) . .
F11 B2 F9 115.9(8) . .
F10 B2 F9 105.5(9) . .
F5 B2 F9 105.0(7) . .
F5 B2 F6 122.6(8) . .
F5 B2 F8 118.0(8) . .
F6 B2 F8 104.8(8) . .
F5 B2 F7 111.0(7) . .
F6 B2 F7 97.7(10) . .
F8 B2 F7 98.2(8) . .
N7 C21 C22 178.7(7) . .
N6 C23 C24 178.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.127(5) .
Fe1 N3 2.142(4) 3_465
Fe1 N1 2.158(4) .
Fe1 N5 2.168(4) 3_465
Fe1 S1 2.5448(14) .
Fe1 S2 2.582(2) 3_465
C1 N1 1.345(7) .
C1 C2 1.387(8) .
C2 C3 1.381(8) .
C3 C4 1.373(9) .
C4 C5 1.383(8) .
C5 N1 1.350(6) .
C5 C6 1.505(8) .
C6 S1 1.794(6) .
C7 C8 1.484(7) .
C7 S1 1.809(6) .
C8 N2 1.315(6) .
C8 N4 1.358(7) .
C9 N3 1.326(6) .
C9 N4 1.355(6) .
C9 C10 1.475(7) .
C10 S2 1.811(5) .
C11 C12 1.503(7) .
C11 S2 1.803(6) .
C12 N5 1.353(7) .
C12 C13 1.364(8) .
C13 C14 1.389(8) .
C14 C15 1.368(8) .
C15 C16 1.375(7) .
C16 N5 1.348(6) .
C17 N4 1.476(6) .
C17 C18 1.513(8) .
C18 C19 1.509(10) .
C18 C20 1.543(8) .
N2 N3 1.389(6) .
N3 Fe1 2.142(4) 3_465
N5 Fe1 2.168(4) 3_465
S2 Fe1 2.582(2) 3_465
B1 F3 1.378(7) .
B1 F1 1.388(7) .
B1 F2 1.392(7) .
B1 F4 1.408(8) .
B2 F11 1.309(13) .
B2 F10 1.328(13) .
B2 F5 1.329(9) .
B2 F9 1.383(11) .
B2 F6 1.393(14) .
B2 F8 1.473(13) .
B2 F7 1.495(16) .
N6 C23 1.170(8) .
C21 N7 1.121(7) .
C21 C22 1.449(9) .
C23 C24 1.424(9) .
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
N1 C1 C2 C3 -0.7(9) .
C1 C2 C3 C4 0.6(9) .
C2 C3 C4 C5 -1.5(10) .
C3 C4 C5 N1 2.6(9) .
C3 C4 C5 C6 -175.4(6) .
N1 C5 C6 S1 20.3(7) .
C4 C5 C6 S1 -161.6(5) .
S1 C7 C8 N2 9.0(7) .
S1 C7 C8 N4 -171.3(4) .
N3 C9 C10 S2 11.4(7) .
N4 C9 C10 S2 -173.4(4) .
S2 C11 C12 N5 -34.5(6) .
S2 C11 C12 C13 149.2(4) .
N5 C12 C13 C14 -2.5(8) .
C11 C12 C13 C14 173.6(5) .
C12 C13 C14 C15 -1.0(8) .
C13 C14 C15 C16 2.6(8) .
C14 C15 C16 N5 -0.9(8) .
N4 C17 C18 C19 -68.8(6) .
N4 C17 C18 C20 168.7(5) .
C2 C1 N1 C5 1.7(8) .
C2 C1 N1 Fe1 -179.6(4) .
C4 C5 N1 C1 -2.6(8) .
C6 C5 N1 C1 175.4(5) .
C4 C5 N1 Fe1 178.7(4) .
C6 C5 N1 Fe1 -3.3(7) .
N4 C8 N2 N3 0.4(6) .
C7 C8 N2 N3 -179.8(5) .
N4 C8 N2 Fe1 -177.6(3) .
C7 C8 N2 Fe1 2.1(7) .
N4 C9 N3 N2 0.7(5) .
C10 C9 N3 N2 176.5(5) .
N4 C9 N3 Fe1 171.9(3) 3_465
C10 C9 N3 Fe1 -12.3(7) 3_465
C8 N2 N3 C9 -0.7(5) .
Fe1 N2 N3 C9 177.1(3) .
C8 N2 N3 Fe1 -170.5(4) 3_465
Fe1 N2 N3 Fe1 7.3(6) 3_465
N3 C9 N4 C8 -0.4(6) .
C10 C9 N4 C8 -176.3(5) .
N3 C9 N4 C17 173.9(5) .
C10 C9 N4 C17 -2.1(9) .
N2 C8 N4 C9 0.0(6) .
C7 C8 N4 C9 -179.8(5) .
N2 C8 N4 C17 -174.4(5) .
C7 C8 N4 C17 5.8(8) .
C18 C17 N4 C9 106.5(6) .
C18 C17 N4 C8 -80.3(7) .
C15 C16 N5 C12 -2.5(8) .
C15 C16 N5 Fe1 164.2(4) 3_465
C13 C12 N5 C16 4.2(7) .
C11 C12 N5 C16 -172.1(5) .
C13 C12 N5 Fe1 -161.9(4) 3_465
C11 C12 N5 Fe1 21.8(6) 3_465
C5 C6 S1 C7 78.1(5) .
C5 C6 S1 Fe1 -22.6(5) .
C8 C7 S1 C6 -111.5(4) .
C8 C7 S1 Fe1 -12.4(4) .
C12 C11 S2 C10 -73.2(4) .
C12 C11 S2 Fe1 26.6(4) 3_465
C9 C10 S2 C11 93.6(4) .
C9 C10 S2 Fe1 -4.7(4) 3_465
