#------------------------------------------------------------------------------
#$Date: 2021-11-12 01:16:32 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565188.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_1565188
loop_
_publ_author_name
'Lindh, Linnea'
'Gordivska, Olga'
'Persson, Samuel'
'Michaels, Hannes'
'Fan, Hao'
'Chabera, Pavel'
'Rosemann, Nils W.'
'Gupta, Arvind Kumar'
'Benesperi, Iacopo'
'Uhlig, Jens'
'Prakash, Om'
'Sheibani, Esmaeil'
'Kjær, Kasper Skov'
'Boschloo, Gerrit'
'Yartsev, Arkady'
'Freitag, Marina'
'Lomoth, Reiner'
'Persson, Petter'
'Wärnmark, Kenneth'
_publ_section_title
;
   Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene
 Photosensitizers with Improved Rod-like Push-Pull Functionality 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02963K
_journal_year                    2021
_chemical_formula_moiety
'2(C28 H28 Fe N10 O4), 2(F6 P), 4(C H4 O), 2(C0.5 O0.25)'
_chemical_formula_sum            'C61 H72 F12 Fe2 N20 O12.5 P2'
_chemical_formula_weight         1687.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2815(10)
_cell_length_b                   16.2362(12)
_cell_length_c                   15.2815(10)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.5520
_cell_measurement_theta_min      3.8400
_cell_volume                     3791.5(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3349
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         3.662
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72827
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0702
_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)+(0.1112P)²+0.7547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2706
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02963k2.cif
_cod_data_source_block           trialr2_b
_cod_original_formula_sum        'C61 H72 F12 Fe2 N20 O12.50 P2'
_cod_database_code               1565188
_shelx_shelxl_version_number     2018/3
_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   0.940
_shelx_estimated_absorpt_t_min   0.858
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.573(5)
 0.427(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O(0.125) C18(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C15(H15)
6.b Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
C1 C 0.500000 -0.0885(8) 0.750000 0.084(4) Uani 1 2 d S TU P . .
C2 C 0.500000 0.0039(5) 0.750000 0.047(2) Uani 1 2 d S TU P . .
C3 C 0.4880(8) 0.0464(4) 0.6706(6) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.480777 0.018515 0.617928 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4874(7) 0.1306(4) 0.6743(5) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.4659(8) 0.1711(7) 0.5146(7) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.460116 0.120820 0.485971 0.077 Uiso 1 1 calc R U . . .
C6 C 0.4636(9) 0.2468(6) 0.4791(8) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.457801 0.258809 0.419881 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4723(8) 0.3947(6) 0.5304(8) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.429026 0.408194 0.487175 0.105 Uiso 1 1 calc R U . . .
H7B H 0.529086 0.410907 0.509617 0.105 Uiso 1 1 calc R U . . .
H7C H 0.459477 0.423320 0.583811 0.105 Uiso 1 1 calc R U . . .
C8 C 0.4824(6) 0.2690(5) 0.6251(6) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.6225(6) 0.3124(5) 0.7324(6) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.7113(8) 0.1862(6) 0.7104(8) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.686585 0.158948 0.760313 0.097 Uiso 1 1 calc R U . . .
H10B H 0.772582 0.173542 0.706572 0.097 Uiso 1 1 calc R U . . .
H10C H 0.682299 0.167773 0.658246 0.097 Uiso 1 1 calc R U . . .
C11 C 0.7677(7) 0.3329(7) 0.7126(8) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.826634 0.321655 0.703538 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7312(7) 0.4073(6) 0.7213(9) 0.068(4) Uani 1 1 d . . . . .
H12 H 0.760129 0.457679 0.719730 0.081 Uiso 1 1 calc R U . . .
N13 N 0.6439(5) 0.3957(4) 0.7329(6) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.5738(5) 0.4509(4) 0.7421(8) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.5778(5) 0.5353(4) 0.7425(9) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.631103 0.562562 0.737930 0.062 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.5787(5) 0.750000 0.047(2) Uani 1 2 d S T P . .
C17 C 0.500000 0.6719(6) 0.750000 0.063(3) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.29049(6) 0.750000 0.0368(5) Uani 1 2 d S T P . .
N2 N 0.4791(6) 0.1849(4) 0.6055(4) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.4715(6) 0.3044(5) 0.5466(6) 0.058(2) Uani 1 1 d . . . . .
N4 N 0.500000 0.4084(4) 0.750000 0.0344(16) Uani 1 2 d S T P . .
N5 N 0.7000(5) 0.2754(5) 0.7196(6) 0.059(2) Uani 1 1 d . . . . .
O1 O 0.4737(9) -0.1244(4) 0.6812(7) 0.120(4) Uani 1 1 d . U . . .
H1 H 0.471952 -0.174253 0.689672 0.180 Uiso 1 1 calc R U . . .
O2 O 0.5676(7) 0.7081(4) 0.7326(9) 0.110(4) Uani 1 1 d . U . . .
H2 H 0.599821 0.677679 0.704430 0.165 Uiso 1 1 calc R U . . .
P1 P 0.7099(5) 1.000000 0.500000 0.105(2) Uani 1 2 d S T P . .
F1 F 0.686(3) 0.987(2) 0.6023(17) 0.395(18) Uani 1 1 d . . . . .
F2 F 0.7799(13) 0.9492(16) 0.480(3) 0.42(2) Uani 1 1 d . . . . .
F3 F 0.6453(13) 0.9358(10) 0.4778(19) 0.249(9) Uani 1 1 d . . . . .
N1 N 0.500000 0.1737(5) 0.750000 0.0369(17) Uani 1 2 d S TU P . .
O3 O 0.6710(12) 0.6686(11) 0.5854(14) 0.174(6) Uani 1 1 d . . . . .
H3A H 0.618309 0.665320 0.575711 0.261 Uiso 1 1 calc R U . . .
C13 C 0.7055(16) 0.7353(13) 0.5402(19) 0.160(9) Uani 1 1 d . . . . .
H13A H 0.713604 0.720608 0.479922 0.240 Uiso 1 1 calc R U . . .
H13B H 0.760803 0.750290 0.565372 0.240 Uiso 1 1 calc R U . . .
H13C H 0.665911 0.781058 0.544141 0.240 Uiso 1 1 calc R U . . .
O O 0.770(5) 0.500000 0.500000 0.102(18) Uani 0.25 2 d S T P . .
C18 C 0.797(4) 0.551(3) 0.581(4) 0.079(14) Uani 0.25 1 d . . P . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 C1 C2 117.4(7) 3_656 . ?
O1 C1 C2 117.4(7) . . ?
O1 C1 O1 125.3(14) . 3_656 ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C1 119.3(4) 3_656 . ?
C3 C2 C3 121.3(9) . 3_656 ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(8) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 N2 127.4(7) . . ?
N1 C4 C3 123.1(7) . . ?
N1 C4 N2 109.4(6) . . ?
C6 C5 H5 127.7 . . ?
C6 C5 N2 104.7(10) . . ?
N2 C5 H5 127.7 . . ?
C5 C6 H6 125.9 . . ?
C5 C6 N3 108.2(9) . . ?
N3 C6 H6 125.9 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
N2 C8 Fe1 112.8(6) . . ?
N3 C8 Fe1 144.4(7) . . ?
N3 C8 N2 102.8(7) . . ?
N13 C9 Fe1 114.0(6) . . ?
N5 C9 N13 103.1(7) . . ?
N5 C9 Fe1 142.8(6) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
C12 C11 H11 126.6 . . ?
C12 C11 N5 106.7(9) . . ?
N5 C11 H11 126.6 . . ?
C11 C12 H12 126.4 . . ?
C11 C12 N13 107.2(9) . . ?
N13 C12 H12 126.4 . . ?
C9 N13 C14 116.2(7) . . ?
C12 N13 C9 111.5(7) . . ?
C12 N13 C14 132.3(7) . . ?
C15 C14 N13 127.2(7) . . ?
N4 C14 N13 109.0(6) . . ?
N4 C14 C15 123.8(7) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(7) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C15 118.9(8) 3_656 . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 C17 120.5(4) 3_656 . ?
O2 C17 C16 118.9(5) . . ?
O2 C17 C16 118.9(5) 3_656 . ?
O2 C17 O2 122.2(10) . 3_656 ?
C8 Fe1 C8 159.5(5) . 3_656 ?
C9 Fe1 C8 92.0(4) 3_656 . ?
C9 Fe1 C8 91.7(4) . . ?
C9 Fe1 C8 91.7(4) 3_656 3_656 ?
C9 Fe1 C8 92.0(4) . 3_656 ?
C9 Fe1 C9 158.7(5) 3_656 . ?
N4 Fe1 C8 100.3(2) . . ?
N4 Fe1 C8 100.3(2) . 3_656 ?
N4 Fe1 C9 79.4(2) . 3_656 ?
N4 Fe1 C9 79.4(2) . . ?
N1 Fe1 C8 79.7(2) . . ?
N1 Fe1 C8 79.7(2) . 3_656 ?
N1 Fe1 C9 100.6(2) . . ?
N1 Fe1 C9 100.6(2) . 3_656 ?
N1 Fe1 N4 180.0 . . ?
C4 N2 C5 131.2(7) . . ?
C4 N2 C8 117.2(7) . . ?
C8 N2 C5 111.6(7) . . ?
C6 N3 C7 122.5(8) . . ?
C8 N3 C6 112.6(8) . . ?
C8 N3 C7 124.8(9) . . ?
C14 N4 C14 117.4(7) . 3_656 ?
C14 N4 Fe1 121.3(4) 3_656 . ?
C14 N4 Fe1 121.3(4) . . ?
C9 N5 C10 124.1(8) . . ?
C9 N5 C11 111.5(8) . . ?
C11 N5 C10 124.4(8) . . ?
C1 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
F1 P1 F1 154(3) 4_576 . ?
F2 P1 F1 92(2) 4_576 . ?
F2 P1 F1 108(2) . . ?
F2 P1 F1 108(2) 4_576 4_576 ?
F2 P1 F1 92(2) . 4_576 ?
F2 P1 F2 79(2) . 4_576 ?
F2 P1 F3 171.3(15) 4_576 . ?
F2 P1 F3 171.3(15) . 4_576 ?
F2 P1 F3 92.6(12) . . ?
F2 P1 F3 92.6(12) 4_576 4_576 ?
F3 P1 F1 73.6(13) 4_576 . ?
F3 P1 F1 73.6(13) . 4_576 ?
F3 P1 F1 89.1(18) 4_576 4_576 ?
F3 P1 F1 89.1(18) . . ?
F3 P1 F3 95.9(18) . 4_576 ?
P1 F2 F2 50.6(10) . 4_576 ?
C4 N1 C4 118.3(8) . 3_656 ?
C4 N1 Fe1 120.8(4) 3_656 . ?
C4 N1 Fe1 120.8(4) . . ?
C13 O3 H3A 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 O C18 149(7) 4_566 . ?
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
C1 C2 1.501(15) . ?
C1 O1 1.267(11) . ?
C1 O1 1.267(11) 3_656 ?
C2 C3 1.408(10) 3_656 ?
C2 C3 1.408(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(10) . ?
C4 N2 1.378(10) . ?
C4 N1 1.365(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.344(15) . ?
C5 N2 1.422(13) . ?
C6 H6 0.9300 . ?
C6 N3 1.397(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N3 1.488(11) . ?
C8 Fe1 1.959(9) . ?
C8 N2 1.399(10) . ?
C8 N3 1.340(12) . ?
C9 N13 1.392(10) . ?
C9 Fe1 1.924(9) . ?
C9 N5 1.342(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N5 1.465(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.337(14) . ?
C11 N5 1.397(13) . ?
C12 H12 0.9300 . ?
C12 N13 1.358(13) . ?
N13 C14 1.404(10) . ?
C14 C15 1.371(9) . ?
C14 N4 1.328(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(9) . ?
C16 C17 1.514(12) . ?
C17 O2 1.218(10) . ?
C17 O2 1.218(10) 3_656 ?
Fe1 N4 1.915(6) . ?
Fe1 N1 1.896(8) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
P1 F1 1.62(3) . ?
P1 F1 1.62(3) 4_576 ?
P1 F2 1.384(18) . ?
P1 F2 1.384(18) 4_576 ?
P1 F3 1.475(15) 4_576 ?
P1 F3 1.475(15) . ?
F2 F2 1.76(4) 4_576 ?
O3 H3A 0.8200 . ?
O3 C13 1.39(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O C18 1.55(6) . ?
O C18 1.55(6) 4_566 ?
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
C1 C2 C3 C4 179.2(7) . . . . ?
C2 C3 C4 N2 178.2(9) . . . . ?
C2 C3 C4 N1 1.7(15) . . . . ?
C3 C2 C3 C4 -0.8(7) 3_656 . . . ?
C3 C4 N2 C5 2.6(18) . . . . ?
C3 C4 N2 C8 -178.5(10) . . . . ?
C3 C4 N1 C4 -0.9(8) . . . 3_656 ?
C3 C4 N1 Fe1 179.1(8) . . . . ?
C5 C6 N3 C7 179.3(9) . . . . ?
C5 C6 N3 C8 2.5(15) . . . . ?
C6 C5 N2 C4 -179.5(11) . . . . ?
C6 C5 N2 C8 1.6(13) . . . . ?
C8 Fe1 N1 C4 178.6(6) . . . 3_656 ?
C8 Fe1 N1 C4 178.6(6) 3_656 . . . ?
C8 Fe1 N1 C4 -1.4(6) 3_656 . . 3_656 ?
C8 Fe1 N1 C4 -1.4(6) . . . . ?
C9 N13 C14 C15 -178.4(12) . . . . ?
C9 N13 C14 N4 1.1(12) . . . . ?
C9 Fe1 N1 C4 88.7(6) . . . 3_656 ?
C9 Fe1 N1 C4 88.7(6) 3_656 . . . ?
C9 Fe1 N1 C4 -91.3(6) . . . . ?
C9 Fe1 N1 C4 -91.3(6) 3_656 . . 3_656 ?
C11 C12 N13 C9 0.4(14) . . . . ?
C11 C12 N13 C14 -177.2(11) . . . . ?
C12 C11 N5 C9 0.0(13) . . . . ?
C12 C11 N5 C10 177.6(10) . . . . ?
C12 N13 C14 C15 -1(2) . . . . ?
C12 N13 C14 N4 178.6(11) . . . . ?
N13 C9 N5 C10 -177.4(9) . . . . ?
N13 C9 N5 C11 0.2(11) . . . . ?
N13 C14 C15 C16 178.2(9) . . . . ?
N13 C14 N4 C14 -178.9(10) . . . 3_656 ?
N13 C14 N4 Fe1 1.1(10) . . . . ?
C14 C15 C16 C15 0.6(8) . . . 3_656 ?
C14 C15 C16 C17 -179.4(8) . . . . ?
C15 C14 N4 C14 0.6(9) . . . 3_656 ?
C15 C14 N4 Fe1 -179.4(9) . . . . ?
C15 C16 C17 O2 8.9(10) . . . . ?
C15 C16 C17 O2 -171.1(10) . . . 3_656 ?
C15 C16 C17 O2 8.9(10) 3_656 . . 3_656 ?
C15 C16 C17 O2 -171.1(10) 3_656 . . . ?
Fe1 C8 N2 C4 0.6(10) . . . . ?
Fe1 C8 N2 C5 179.7(7) . . . . ?
Fe1 C8 N3 C6 178.8(11) . . . . ?
Fe1 C8 N3 C7 2.1(18) . . . . ?
Fe1 C9 N13 C12 179.3(8) . . . . ?
Fe1 C9 N13 C14 -2.7(11) . . . . ?
Fe1 C9 N5 C10 3.2(17) . . . . ?
Fe1 C9 N5 C11 -179.2(10) . . . . ?
N2 C4 N1 C4 -177.9(9) . . . 3_656 ?
N2 C4 N1 Fe1 2.1(9) . . . . ?
N2 C5 C6 N3 -2.4(14) . . . . ?
N2 C8 N3 C6 -1.4(12) . . . . ?
N2 C8 N3 C7 -178.1(9) . . . . ?
N3 C8 N2 C4 -179.2(9) . . . . ?
N3 C8 N2 C5 -0.1(11) . . . . ?
N4 C14 C15 C16 -1.2(18) . . . . ?
N5 C9 N13 C12 -0.3(12) . . . . ?
N5 C9 N13 C14 177.7(9) . . . . ?
N5 C11 C12 N13 -0.2(14) . . . . ?
O1 C1 C2 C3 167.7(8) . . . 3_656 ?
O1 C1 C2 C3 167.7(8) 3_656 . . . ?
O1 C1 C2 C3 -12.3(8) 3_656 . . 3_656 ?
O1 C1 C2 C3 -12.3(8) . . . . ?
F1 P1 F2 F2 -88(3) . . . 4_576 ?
F1 P1 F2 F2 108(2) 4_576 . . 4_576 ?
F3 P1 F2 F2 -178(2) . . . 4_576 ?
N1 C4 N2 C5 179.5(9) . . . . ?
N1 C4 N2 C8 -1.7(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.573(5)
2 0.427(5)
