#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:29:50 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060964.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_7060964
loop_
_publ_author_name
'Yan, Jian-Feng'
'Men, Rui-Xi'
'Chen, Xiao-Xiao'
'Lin, Cai-Xia'
'Nockemann, Peter'
'Yuan, Yao-Feng'
_publ_section_title
;
 D--π--A type ferrocene-substituted azobenzene photochromic switches:
 synthesis, structures, and electrochemical and photoisomerization studies
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19917
_journal_page_last               19927
_journal_paper_doi               10.1039/D1NJ03894J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C24 H18 Fe N2'
_chemical_formula_sum            'C24 H18 Fe N2'
_chemical_formula_weight         390.25
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.141(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.276(4)
_cell_length_b                   7.873(2)
_cell_length_c                   21.687(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1895.2(10)
_computing_data_collection       'Bruker SMART'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14472
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0435
_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)+(0.0624P)²+0.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3724
_reflns_number_total             4335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03894j2.cif
_cod_data_source_block           yuan-47-new
_cod_depositor_comments
'Adding full bibliography for 7060964--7060965.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060964
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
2.b :
 C00M(H00M)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.37502(3) -0.15464(4) 0.87076(2) 0.05287(13) Uani 1 1 d . . . . .
N1 N 0.11392(15) 0.3144(2) 0.63249(7) 0.0492(4) Uani 1 1 d . . . . .
N2 N 0.19435(15) 0.4205(2) 0.65043(8) 0.0532(4) Uani 1 1 d . . . . .
C15 C 0.18536(17) 0.1648(2) 0.73321(9) 0.0462(4) Uani 1 1 d . . . . .
H004 H 0.238929 0.252160 0.747108 0.055 Uiso 1 1 calc R U . . .
C11 C 0.17587(17) 0.0273(2) 0.77172(9) 0.0468(4) Uani 1 1 d . . . . .
C10 C 0.24765(17) 0.0217(2) 0.83569(9) 0.0463(4) Uani 1 1 d . . . . .
C9 C 0.21663(18) -0.0631(3) 0.88886(9) 0.0492(4) Uani 1 1 d . . . . .
H007 H 0.147137 -0.126444 0.889239 0.059 Uiso 1 1 calc R U . . .
C14 C 0.11449(17) 0.1729(2) 0.67328(9) 0.0464(4) Uani 1 1 d . . . . .
C19 C 0.20094(19) 0.8605(2) 0.54140(10) 0.0496(5) Uani 1 1 d . . . . .
C18 C 0.10005(19) 0.7543(3) 0.52981(10) 0.0535(5) Uani 1 1 d . . . . .
H00A H 0.035652 0.782274 0.498418 0.064 Uiso 1 1 calc R U . . .
C17 C 0.09529(18) 0.6097(3) 0.56429(9) 0.0512(5) Uani 1 1 d . . . . .
H00B H 0.027615 0.540207 0.556407 0.061 Uiso 1 1 calc R U . . .
C16 C 0.19116(17) 0.5665(3) 0.61097(9) 0.0477(4) Uani 1 1 d . . . . .
C6 C 0.36126(18) 0.1021(3) 0.85599(10) 0.0528(5) Uani 1 1 d . . . . .
H00D H 0.403241 0.166787 0.831081 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2966(2) 0.8169(3) 0.58822(11) 0.0603(6) Uani 1 1 d . . . . .
H00E H 0.364104 0.886607 0.596528 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3088(2) -0.0348(3) 0.94050(10) 0.0573(5) Uani 1 1 d . . . . .
H00F H 0.310298 -0.075699 0.980864 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2913(2) 0.6702(3) 0.62245(11) 0.0606(6) Uani 1 1 d . . . . .
H00G H 0.355918 0.640878 0.653538 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0345(2) 0.0446(3) 0.65197(10) 0.0550(5) Uani 1 1 d . . . . .
H00H H -0.013114 0.051455 0.612409 0.066 Uiso 1 1 calc R U . . .
C00I C 0.0948(2) -0.1034(3) 0.74916(10) 0.0575(5) Uani 1 1 d . . . . .
H00I H 0.087816 -0.197017 0.774430 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2052(2) 1.0127(3) 0.50533(11) 0.0611(6) Uani 1 1 d . . . . .
C7 C 0.3994(2) 0.0667(3) 0.92079(11) 0.0594(5) Uani 1 1 d . . . . .
H00K H 0.470584 0.103166 0.945660 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0255(2) -0.0950(3) 0.69001(11) 0.0621(6) Uani 1 1 d . . . . .
H00L H -0.027267 -0.182899 0.675643 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2078(3) 1.1371(3) 0.47543(15) 0.0823(8) Uani 1 1 d . . . . .
H00M H 0.209792 1.235368 0.451819 0.099 Uiso 1 1 calc R U . . .
C3 C 0.4509(3) -0.3750(4) 0.90681(18) 0.0939(10) Uani 1 1 d . . . . .
H00N H 0.457235 -0.410303 0.948180 0.113 Uiso 1 1 calc R U . . .
C2 C 0.5361(3) -0.2788(4) 0.8829(2) 0.1002(11) Uani 1 1 d . . . . .
H00O H 0.608718 -0.239899 0.905575 0.120 Uiso 1 1 calc R U . . .
C5 C 0.3805(4) -0.3334(5) 0.80461(19) 0.1072(13) Uani 1 1 d . . . . .
H00P H 0.331332 -0.336431 0.765413 0.129 Uiso 1 1 calc R U . . .
C4 C 0.3557(3) -0.4093(4) 0.85932(19) 0.0962(10) Uani 1 1 d . . . . .
H00Q H 0.287173 -0.471633 0.862942 0.115 Uiso 1 1 calc R U . . .
C1 C 0.4946(4) -0.2507(5) 0.8196(2) 0.1057(12) Uani 1 1 d . . . . .
H00R H 0.533535 -0.189830 0.792228 0.127 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 0.0033 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'
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
C10 Fe1 C6 40.80(8) . . ?
C9 Fe1 C10 41.06(8) . . ?
C9 Fe1 C6 68.56(8) . . ?
C9 Fe1 C8 40.50(9) . . ?
C9 Fe1 C7 68.61(9) . . ?
C9 Fe1 C3 123.72(12) . . ?
C9 Fe1 C2 160.18(14) . . ?
C9 Fe1 C1 158.08(15) . . ?
C8 Fe1 C10 68.65(8) . . ?
C8 Fe1 C6 68.33(9) . . ?
C8 Fe1 C7 40.77(10) . . ?
C8 Fe1 C2 124.20(14) . . ?
C8 Fe1 C1 160.52(16) . . ?
C7 Fe1 C10 68.84(9) . . ?
C7 Fe1 C6 40.69(8) . . ?
C3 Fe1 C10 160.80(13) . . ?
C3 Fe1 C6 156.82(14) . . ?
C3 Fe1 C8 107.17(12) . . ?
C3 Fe1 C7 121.05(14) . . ?
C3 Fe1 C2 40.07(14) . . ?
C3 Fe1 C1 67.55(15) . . ?
C2 Fe1 C10 157.63(13) . . ?
C2 Fe1 C6 122.32(13) . . ?
C2 Fe1 C7 107.85(13) . . ?
C5 Fe1 C10 108.46(12) . . ?
C5 Fe1 C9 121.59(14) . . ?
C5 Fe1 C6 126.02(14) . . ?
C5 Fe1 C8 156.02(16) . . ?
C5 Fe1 C7 162.35(16) . . ?
C5 Fe1 C3 67.29(15) . . ?
C5 Fe1 C2 67.61(16) . . ?
C5 Fe1 C4 40.49(14) . . ?
C5 Fe1 C1 41.21(16) . . ?
C4 Fe1 C10 124.92(13) . . ?
C4 Fe1 C9 107.20(12) . . ?
C4 Fe1 C6 162.43(14) . . ?
C4 Fe1 C8 120.29(12) . . ?
C4 Fe1 C7 155.35(14) . . ?
C4 Fe1 C3 39.69(14) . . ?
C4 Fe1 C2 67.40(14) . . ?
C4 Fe1 C1 68.51(15) . . ?
C1 Fe1 C10 122.55(13) . . ?
C1 Fe1 C6 108.67(13) . . ?
C1 Fe1 C7 124.41(15) . . ?
C1 Fe1 C2 39.83(14) . . ?
N2 N1 C14 114.11(16) . . ?
N1 N2 C16 114.38(16) . . ?
C11 C15 H004 119.9 . . ?
C11 C15 C14 120.23(18) . . ?
C14 C15 H004 119.9 . . ?
C15 C11 C10 120.13(18) . . ?
C15 C11 C00I 118.52(18) . . ?
C00I C11 C10 121.33(17) . . ?
C11 C10 Fe1 126.96(14) . . ?
C9 C10 Fe1 68.78(11) . . ?
C9 C10 C11 126.85(18) . . ?
C6 C10 Fe1 69.71(12) . . ?
C6 C10 C11 126.13(17) . . ?
C6 C10 C9 107.01(17) . . ?
Fe1 C9 H007 125.7 . . ?
C10 C9 Fe1 70.16(11) . . ?
C10 C9 H007 125.8 . . ?
C8 C9 Fe1 69.96(12) . . ?
C8 C9 C10 108.50(19) . . ?
C8 C9 H007 125.8 . . ?
C15 C14 N1 123.51(18) . . ?
C13 C14 N1 115.75(18) . . ?
C13 C14 C15 120.63(18) . . ?
C18 C19 C22 120.3(2) . . ?
C20 C19 C18 119.13(18) . . ?
C20 C19 C22 120.55(19) . . ?
C19 C18 H00A 119.7 . . ?
C17 C18 C19 120.53(19) . . ?
C17 C18 H00A 119.7 . . ?
C18 C17 H00B 119.9 . . ?
C18 C17 C16 120.15(19) . . ?
C16 C17 H00B 119.9 . . ?
C17 C16 N2 124.62(18) . . ?
C21 C16 N2 115.71(18) . . ?
C21 C16 C17 119.65(19) . . ?
Fe1 C6 H00D 126.8 . . ?
C10 C6 Fe1 69.49(12) . . ?
C10 C6 H00D 125.8 . . ?
C7 C6 Fe1 69.54(12) . . ?
C7 C6 C10 108.44(19) . . ?
C7 C6 H00D 125.8 . . ?
C19 C20 H00E 120.0 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H00E 120.0 . . ?
Fe1 C8 H00F 126.3 . . ?
C9 C8 Fe1 69.54(12) . . ?
C9 C8 H00F 125.7 . . ?
C9 C8 C7 108.64(18) . . ?
C7 C8 Fe1 70.09(13) . . ?
C7 C8 H00F 125.7 . . ?
C16 C21 C20 120.6(2) . . ?
C16 C21 H00G 119.7 . . ?
C20 C21 H00G 119.7 . . ?
C14 C13 H00H 120.2 . . ?
C14 C13 C12 119.51(19) . . ?
C12 C13 H00H 120.2 . . ?
C11 C00I H00I 119.5 . . ?
C12 C00I C11 121.00(19) . . ?
C12 C00I H00I 119.5 . . ?
C23 C22 C19 179.4(3) . . ?
Fe1 C7 H00K 126.4 . . ?
C6 C7 Fe1 69.78(13) . . ?
C6 C7 H00K 126.3 . . ?
C8 C7 Fe1 69.14(13) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H00K 126.3 . . ?
C13 C12 H00L 120.0 . . ?
C00I C12 C13 120.1(2) . . ?
C00I C12 H00L 120.0 . . ?
C22 C23 H00M 180.0 . . ?
Fe1 C3 H00N 125.7 . . ?
C2 C3 Fe1 70.33(16) . . ?
C2 C3 H00N 125.5 . . ?
C4 C3 Fe1 70.09(18) . . ?
C4 C3 H00N 125.5 . . ?
C4 C3 C2 109.0(3) . . ?
Fe1 C2 H00O 126.3 . . ?
C3 C2 Fe1 69.60(17) . . ?
C3 C2 H00O 125.6 . . ?
C1 C2 Fe1 70.04(17) . . ?
C1 C2 C3 108.7(3) . . ?
C1 C2 H00O 125.6 . . ?
Fe1 C5 H00P 125.4 . . ?
C4 C5 Fe1 70.09(19) . . ?
C4 C5 H00P 126.0 . . ?
C4 C5 C1 108.0(4) . . ?
C1 C5 Fe1 70.10(19) . . ?
C1 C5 H00P 126.0 . . ?
Fe1 C4 H00Q 125.8 . . ?
C3 C4 Fe1 70.22(18) . . ?
C3 C4 C5 107.7(4) . . ?
C3 C4 H00Q 126.1 . . ?
C5 C4 Fe1 69.4(2) . . ?
C5 C4 H00Q 126.1 . . ?
Fe1 C1 H00R 126.0 . . ?
C2 C1 Fe1 70.12(18) . . ?
C2 C1 C5 106.5(3) . . ?
C2 C1 H00R 126.7 . . ?
C5 C1 Fe1 68.69(17) . . ?
C5 C1 H00R 126.7 . . ?
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 C10 2.0456(19) . ?
Fe1 C9 2.027(2) . ?
Fe1 C6 2.049(2) . ?
Fe1 C8 2.033(2) . ?
Fe1 C7 2.045(2) . ?
Fe1 C3 2.029(3) . ?
Fe1 C2 2.038(3) . ?
Fe1 C5 2.019(3) . ?
Fe1 C4 2.027(3) . ?
Fe1 C1 2.037(3) . ?
N1 N2 1.244(2) . ?
N1 C14 1.422(2) . ?
N2 C16 1.430(2) . ?
C15 H004 0.9300 . ?
C15 C11 1.383(3) . ?
C15 C14 1.402(3) . ?
C11 C10 1.479(3) . ?
C11 C00I 1.406(3) . ?
C10 C9 1.428(3) . ?
C10 C6 1.427(3) . ?
C9 H007 0.9300 . ?
C9 C8 1.405(3) . ?
C14 C13 1.379(3) . ?
C19 C18 1.398(3) . ?
C19 C20 1.388(3) . ?
C19 C22 1.437(3) . ?
C18 H00A 0.9300 . ?
C18 C17 1.369(3) . ?
C17 H00B 0.9300 . ?
C17 C16 1.387(3) . ?
C16 C21 1.380(3) . ?
C6 H00D 0.9300 . ?
C6 C7 1.423(3) . ?
C20 H00E 0.9300 . ?
C20 C21 1.380(3) . ?
C8 H00F 0.9300 . ?
C8 C7 1.421(3) . ?
C21 H00G 0.9300 . ?
C13 H00H 0.9300 . ?
C13 C12 1.388(3) . ?
C00I H00I 0.9300 . ?
C00I C12 1.381(3) . ?
C22 C23 1.178(3) . ?
C7 H00K 0.9300 . ?
C12 H00L 0.9300 . ?
C23 H00M 0.9300 . ?
C3 H00N 0.9300 . ?
C3 C2 1.393(5) . ?
C3 C4 1.377(5) . ?
C2 H00O 0.9300 . ?
C2 C1 1.388(5) . ?
C5 H00P 0.9300 . ?
C5 C4 1.400(5) . ?
C5 C1 1.427(5) . ?
C4 H00Q 0.9300 . ?
C1 H00R 0.9300 . ?
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 C10 C9 C8 59.69(14) . . . . ?
Fe1 C10 C6 C7 -58.79(15) . . . . ?
Fe1 C9 C8 C7 59.37(16) . . . . ?
Fe1 C6 C7 C8 -59.12(15) . . . . ?
Fe1 C8 C7 C6 59.53(16) . . . . ?
Fe1 C3 C2 C1 -59.3(2) . . . . ?
Fe1 C3 C4 C5 59.5(2) . . . . ?
Fe1 C2 C1 C5 -59.3(2) . . . . ?
Fe1 C5 C4 C3 -60.0(2) . . . . ?
Fe1 C5 C1 C2 60.2(2) . . . . ?
N1 N2 C16 C17 13.2(3) . . . . ?
N1 N2 C16 C21 -168.0(2) . . . . ?
N1 C14 C13 C12 -177.3(2) . . . . ?
N2 N1 C14 C15 10.0(3) . . . . ?
N2 N1 C14 C13 -173.81(19) . . . . ?
N2 C16 C21 C20 -178.3(2) . . . . ?
C15 C11 C10 Fe1 -118.55(19) . . . . ?
C15 C11 C10 C9 151.57(19) . . . . ?
C15 C11 C10 C6 -27.9(3) . . . . ?
C15 C11 C00I C12 -0.4(3) . . . . ?
C15 C14 C13 C12 -0.9(3) . . . . ?
C11 C15 C14 N1 176.15(17) . . . . ?
C11 C15 C14 C13 0.1(3) . . . . ?
C11 C10 C9 Fe1 121.0(2) . . . . ?
C11 C10 C9 C8 -179.31(19) . . . . ?
C11 C10 C6 Fe1 -121.6(2) . . . . ?
C11 C10 C6 C7 179.63(19) . . . . ?
C11 C00I C12 C13 -0.5(4) . . . . ?
C10 C11 C00I C12 178.1(2) . . . . ?
C10 C9 C8 Fe1 -59.81(14) . . . . ?
C10 C9 C8 C7 -0.4(2) . . . . ?
C10 C6 C7 Fe1 58.76(15) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
C9 C10 C6 Fe1 58.89(13) . . . . ?
C9 C10 C6 C7 0.1(2) . . . . ?
C9 C8 C7 Fe1 -59.03(15) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
C14 N1 N2 C16 -177.51(16) . . . . ?
C14 C15 C11 C10 -177.92(17) . . . . ?
C14 C15 C11 C00I 0.5(3) . . . . ?
C14 C13 C12 C00I 1.1(4) . . . . ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C17 C16 N2 178.7(2) . . . . ?
C18 C17 C16 C21 0.0(3) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
C6 C10 C9 Fe1 -59.48(14) . . . . ?
C6 C10 C9 C8 0.2(2) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?
C00I C11 C10 Fe1 63.0(2) . . . . ?
C00I C11 C10 C9 -26.8(3) . . . . ?
C00I C11 C10 C6 153.7(2) . . . . ?
C22 C19 C18 C17 -179.6(2) . . . . ?
C22 C19 C20 C21 -179.9(2) . . . . ?
C3 C2 C1 Fe1 59.0(2) . . . . ?
C3 C2 C1 C5 -0.3(4) . . . . ?
C2 C3 C4 Fe1 -59.8(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C4 C3 C2 Fe1 59.6(2) . . . . ?
C4 C3 C2 C1 0.3(4) . . . . ?
C4 C5 C1 Fe1 -60.1(2) . . . . ?
C4 C5 C1 C2 0.1(3) . . . . ?
C1 C5 C4 Fe1 60.1(2) . . . . ?
C1 C5 C4 C3 0.1(3) . . . . ?
