#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:42:48 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063353.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_7063353
loop_
_publ_author_name
'Prabu, Selvam'
'Fagnani, Francesco'
'Colombo, Alessia'
'Dragonetti, Claudia'
'Roberto, Dominique'
'Mathivathanan, Logesh'
'Palanisami, Nallasamy'
_publ_section_title
;
 Effect of substitution on second-order nonlinear optical properties of
 ferrocene appended donor--π--acceptor Y-shaped trifluoromethyl imidazole
 chromophores
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14764
_journal_page_last               14772
_journal_paper_doi               10.1039/D4NJ02079K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C44 H40 F3 Fe2 N3'
_chemical_formula_sum            'C44 H40 F3 Fe2 N3'
_chemical_formula_weight         779.49
_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             2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-04 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.194(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.097(2)
_cell_length_b                   22.892(4)
_cell_length_c                   10.3035(13)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.938
_cell_measurement_theta_min      4.395
_cell_volume                     3724.5(9)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            30387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         1.290
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_colour_lustre     Red
_exptl_crystal_colour_modifier   Brown
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8787
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0546
_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)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3584
_reflns_number_total             8787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02079k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063353--7063354.cif.'
_cod_original_cell_volume        3724.6(10)
_cod_database_code               7063353
_shelx_shelxl_version_number     2019/3
_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   0.789
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
1. 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
2. Restrained distances
 F1-C8 \\sim F1A-C8
 with sigma of 0.02
 F2-C8 \\sim F2A-C8
 with sigma of 0.02
 F3-C8 \\sim F3A-C8
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.04
 C8-C5 \\sim C8-F1 \\sim C8-F2 \\sim C8-F3
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C8-C5 \\sim C8-F1A \\sim C8-F2A \\sim C8-F3A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F3, F2, C8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, F3A, F2A, C8, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C39(H39), C23(H23), C7(H7), C36(H36), C24(H24), C40(H40), C11(H11),
 C6(H6), C26(H26), C12(H12), C3(H3), C37(H37), C4(H4), C28(H28), C27(H27),
 C31(H31), C18(H18), C14(H14), C22(H22), C21(H21), C17(H17), C30(H30), C15(H15),
  C19(H19), C32(H32), C34(H34), C20(H20), C33(H33), C16(H16)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_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
Fe2 Fe 0.83058(4) 0.54048(3) 0.47489(6) 0.0515(2) Uani 1 1 d . . . . .
Fe1 Fe 0.95839(4) 0.15520(3) 0.39305(6) 0.0573(2) Uani 1 1 d . . . . .
N1 N 0.6182(2) 0.24284(16) 0.4358(3) 0.0492(9) Uani 1 1 d . . . . .
N2 N 0.5805(3) -0.00153(18) 0.4061(4) 0.0602(11) Uani 1 1 d . . . . .
N3 N 0.5936(2) 0.33769(16) 0.4625(4) 0.0517(10) Uani 1 1 d . . . . .
C38 C 0.5909(3) 0.0580(2) 0.4129(4) 0.0482(11) Uani 1 1 d . . . . .
C2 C 0.4883(3) 0.2709(2) 0.5263(4) 0.0497(11) Uani 1 1 d . . . . .
C9 C 0.6671(3) 0.3317(2) 0.4125(4) 0.0486(11) Uani 1 1 d . . . . .
C35 C 0.6080(3) 0.1805(2) 0.4298(4) 0.0488(11) Uani 1 1 d . . . . .
C25 C 0.7450(3) 0.4860(2) 0.3599(4) 0.0490(11) Uani 1 1 d . . . . .
C1 C 0.5666(3) 0.2843(2) 0.4766(4) 0.0496(11) Uani 1 1 d . . . . .
C29 C 0.7160(3) 0.5455(2) 0.3520(5) 0.0596(13) Uani 1 1 d . . . . .
H29 H 0.666344 0.559310 0.374811 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6833(3) 0.2733(2) 0.3944(4) 0.0505(12) Uani 1 1 d . . . . .
C39 C 0.6534(3) 0.0847(2) 0.5081(4) 0.0506(12) Uani 1 1 d . . . . .
H39 H 0.690300 0.061545 0.567236 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7142(3) 0.3814(2) 0.3787(4) 0.0511(12) Uani 1 1 d . . . . .
H23 H 0.759242 0.373610 0.336675 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4237(3) 0.3118(2) 0.5058(5) 0.0582(13) Uani 1 1 d . . . . .
H7 H 0.430205 0.346400 0.461463 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5460(3) 0.1546(2) 0.3368(5) 0.0623(14) Uani 1 1 d . . . . .
H36 H 0.509057 0.177990 0.278405 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6991(3) 0.4367(2) 0.4020(4) 0.0498(11) Uani 1 1 d . . . . .
H24 H 0.656390 0.444776 0.448486 0.060 Uiso 1 1 calc R U . . .
C40 C 0.6613(3) 0.1443(2) 0.5161(4) 0.0523(12) Uani 1 1 d . . . . .
H40 H 0.703296 0.160711 0.580589 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7483(3) 0.2424(2) 0.3391(4) 0.0567(13) Uani 1 1 d . . . . .
H11 H 0.731102 0.210216 0.285431 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3386(3) 0.2501(2) 0.6175(5) 0.0611(13) Uani 1 1 d D . . . .
C43 C 0.6363(3) -0.0401(2) 0.4951(5) 0.0650(14) Uani 1 1 d . . . . .
H43A H 0.606420 -0.076274 0.503185 0.078 Uiso 1 1 calc R U . . .
H43B H 0.648792 -0.022084 0.581999 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3501(3) 0.3014(2) 0.5507(5) 0.0634(14) Uani 1 1 d . . . . .
H6 H 0.307121 0.329187 0.536151 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8240(3) 0.4850(2) 0.3169(4) 0.0562(13) Uani 1 1 d . . . . .
H26 H 0.857263 0.452085 0.312411 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8284(3) 0.2564(2) 0.3593(5) 0.0602(13) Uani 1 1 d . . . . .
H12 H 0.845079 0.288664 0.412817 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4783(3) 0.2205(2) 0.5983(5) 0.0621(14) Uani 1 1 d . . . . .
H3 H 0.522050 0.193365 0.615939 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8942(3) 0.2262(2) 0.3059(5) 0.0666(15) Uani 1 1 d . . . . .
C37 C 0.5374(3) 0.0946(2) 0.3282(5) 0.0644(14) Uani 1 1 d . . . . .
H37 H 0.494742 0.078452 0.264310 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4047(3) 0.2106(2) 0.6430(5) 0.0706(15) Uani 1 1 d . . . . .
H4 H 0.399215 0.176921 0.691065 0.085 Uiso 1 1 calc R U . . .
C28 C 0.7773(4) 0.5795(3) 0.3029(4) 0.0701(15) Uani 1 1 d . . . . .
H28 H 0.774135 0.619479 0.287268 0.084 Uiso 1 1 calc R U . . .
C27 C 0.8432(3) 0.5427(2) 0.2819(4) 0.0630(14) Uani 1 1 d . . . . .
H27 H 0.891160 0.554224 0.250573 0.076 Uiso 1 1 calc R U . . .
C41 C 0.5209(3) -0.0287(2) 0.2982(6) 0.0733(16) Uani 1 1 d . . . . .
H41A H 0.468062 -0.007094 0.284630 0.088 Uiso 1 1 calc R U . . .
H41B H 0.509262 -0.068134 0.323931 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8139(4) 0.5711(4) 0.6521(5) 0.0815(18) Uani 1 1 d . . . . .
H31 H 0.763295 0.585046 0.671076 0.098 Uiso 1 1 calc R U . . .
C18 C 0.9700(6) 0.0709(3) 0.4549(6) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.973635 0.038502 0.401686 0.112 Uiso 1 1 calc R U . . .
C14 C 0.8844(4) 0.1782(3) 0.2188(5) 0.0815(18) Uani 1 1 d . . . . .
H14 H 0.833480 0.160609 0.180486 0.098 Uiso 1 1 calc R U . . .
C22 C 0.8958(4) 0.0948(3) 0.4817(6) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.841163 0.081330 0.449777 0.108 Uiso 1 1 calc R U . . .
C21 C 0.9177(4) 0.1421(3) 0.5642(5) 0.0812(18) Uani 1 1 d . . . . .
H21 H 0.880225 0.166193 0.597287 0.097 Uiso 1 1 calc R U . . .
C17 C 0.9819(4) 0.2382(3) 0.3419(7) 0.101(2) Uani 1 1 d . . . . .
H17 H 1.006478 0.267466 0.399231 0.121 Uiso 1 1 calc R U . . .
C30 C 0.8403(6) 0.5142(4) 0.6643(5) 0.099(2) Uani 1 1 d . . . . .
H30 H 0.811103 0.482812 0.691226 0.119 Uiso 1 1 calc R U . . .
C15 C 0.9665(6) 0.1615(4) 0.1998(6) 0.106(3) Uani 1 1 d . . . . .
H15 H 0.978790 0.131345 0.146044 0.127 Uiso 1 1 calc R U . . .
C42 C 0.5514(4) -0.0311(3) 0.1706(6) 0.108(2) Uani 1 1 d . . . . .
H42A H 0.510150 -0.050726 0.105362 0.162 Uiso 1 1 calc R U . . .
H42B H 0.604070 -0.051920 0.183084 0.162 Uiso 1 1 calc R U . . .
H42C H 0.559547 0.007934 0.141139 0.162 Uiso 1 1 calc R U . . .
C19 C 1.0373(4) 0.1033(4) 0.5207(6) 0.096(2) Uani 1 1 d . . . . .
H19 H 1.094315 0.096945 0.519829 0.115 Uiso 1 1 calc R U . . .
C32 C 0.8737(5) 0.6048(3) 0.6075(6) 0.094(2) Uani 1 1 d . . . . .
H32 H 0.870223 0.644715 0.590856 0.113 Uiso 1 1 calc R U . . .
C44 C 0.7169(4) -0.0540(3) 0.4544(6) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.705825 -0.076530 0.374309 0.141 Uiso 1 1 calc R U . . .
H44B H 0.752288 -0.076065 0.522855 0.141 Uiso 1 1 calc R U . . .
H44C H 0.745209 -0.018395 0.439382 0.141 Uiso 1 1 calc R U . . .
C34 C 0.9216(6) 0.5124(4) 0.6276(6) 0.111(3) Uani 1 1 d . . . . .
H34 H 0.956100 0.479867 0.627391 0.133 Uiso 1 1 calc R U . . .
C20 C 1.0038(5) 0.1475(3) 0.5890(6) 0.095(2) Uani 1 1 d . . . . .
H20 H 1.034862 0.175782 0.642313 0.114 Uiso 1 1 calc R U . . .
C33 C 0.9385(4) 0.5692(5) 0.5923(6) 0.103(3) Uani 1 1 d . . . . .
H33 H 0.986949 0.581024 0.562830 0.123 Uiso 1 1 calc R U . . .
C16 C 1.0251(5) 0.1985(4) 0.2766(9) 0.120(3) Uani 1 1 d . . . . .
H16 H 1.083536 0.197024 0.283204 0.144 Uiso 1 1 calc R U . . .
F1 F 0.2389(17) 0.2769(7) 0.750(3) 0.163(9) Uani 0.41(2) 1 d D . P A 1
F2 F 0.1951(13) 0.2319(18) 0.561(2) 0.214(12) Uani 0.41(2) 1 d D . P A 1
F3 F 0.2633(14) 0.1885(5) 0.7266(17) 0.095(5) Uani 0.41(2) 1 d D . P A 1
C8 C 0.2594(4) 0.2400(3) 0.6633(7) 0.0960(19) Uani 1 1 d D . . . .
F1A F 0.2620(10) 0.2665(7) 0.7821(9) 0.137(5) Uani 0.59(2) 1 d D . P A 2
F2A F 0.1923(6) 0.2659(5) 0.5906(11) 0.095(4) Uani 0.59(2) 1 d D . P A 2
F3A F 0.2371(12) 0.1862(5) 0.678(2) 0.187(9) Uani 0.59(2) 1 d D . P A 2
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'
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
C29 Fe2 C25 41.24(18) . . y
C29 Fe2 C26 68.9(2) . . y
C29 Fe2 C27 69.0(2) . . y
C29 Fe2 C32 121.9(3) . . y
C29 Fe2 C34 158.7(4) . . y
C26 Fe2 C25 40.62(17) . . y
C28 Fe2 C25 68.9(2) . . y
C28 Fe2 C29 41.19(19) . . y
C28 Fe2 C26 68.3(2) . . y
C28 Fe2 C27 40.5(2) . . y
C28 Fe2 C31 122.0(3) . . y
C28 Fe2 C32 107.5(3) . . y
C28 Fe2 C34 159.6(4) . . y
C28 Fe2 C33 123.3(3) . . y
C27 Fe2 C25 68.63(19) . . y
C27 Fe2 C26 40.64(18) . . y
C31 Fe2 C25 122.7(2) . . y
C31 Fe2 C29 106.2(2) . . y
C31 Fe2 C26 159.4(3) . . y
C31 Fe2 C27 158.1(3) . . y
C31 Fe2 C32 39.7(2) . . y
C31 Fe2 C34 67.2(3) . . y
C31 Fe2 C33 66.2(2) . . y
C30 Fe2 C25 107.1(2) . . y
C30 Fe2 C29 120.7(3) . . y
C30 Fe2 C26 124.4(3) . . y
C30 Fe2 C28 156.8(3) . . y
C30 Fe2 C27 161.2(3) . . y
C30 Fe2 C31 39.6(3) . . y
C30 Fe2 C32 67.3(3) . . y
C30 Fe2 C34 41.3(3) . . y
C30 Fe2 C33 67.8(3) . . y
C32 Fe2 C25 158.2(3) . . y
C32 Fe2 C26 159.8(3) . . y
C32 Fe2 C27 123.4(3) . . y
C34 Fe2 C25 123.8(3) . . y
C34 Fe2 C26 109.7(2) . . y
C34 Fe2 C27 124.7(3) . . y
C34 Fe2 C32 67.0(3) . . y
C33 Fe2 C25 160.6(3) . . y
C33 Fe2 C29 157.8(3) . . y
C33 Fe2 C26 125.6(3) . . y
C33 Fe2 C27 109.8(2) . . y
C33 Fe2 C32 39.0(3) . . y
C33 Fe2 C34 40.1(3) . . y
C18 Fe1 C13 154.7(3) . . y
C14 Fe1 C13 40.5(2) . . y
C14 Fe1 C18 121.9(3) . . y
C14 Fe1 C22 108.6(3) . . y
C14 Fe1 C17 68.4(3) . . y
C14 Fe1 C15 41.3(2) . . y
C14 Fe1 C19 156.3(3) . . y
C22 Fe1 C13 119.2(3) . . y
C22 Fe1 C18 40.0(3) . . y
C21 Fe1 C13 106.3(2) . . y
C21 Fe1 C18 67.1(3) . . y
C21 Fe1 C14 125.4(3) . . y
C21 Fe1 C22 39.8(2) . . y
C21 Fe1 C17 118.4(3) . . y
C21 Fe1 C15 164.3(3) . . y
C21 Fe1 C19 67.4(2) . . y
C21 Fe1 C16 153.1(4) . . y
C17 Fe1 C13 40.8(2) . . y
C17 Fe1 C18 164.2(3) . . y
C17 Fe1 C22 152.9(3) . . y
C17 Fe1 C19 126.4(3) . . y
C15 Fe1 C13 68.6(2) . . y
C15 Fe1 C18 110.9(3) . . y
C15 Fe1 C22 128.6(4) . . y
C15 Fe1 C17 68.1(3) . . y
C15 Fe1 C19 121.8(3) . . y
C19 Fe1 C13 162.5(3) . . y
C19 Fe1 C18 39.7(3) . . y
C19 Fe1 C22 67.2(3) . . y
C20 Fe1 C13 124.4(3) . . y
C20 Fe1 C18 67.0(3) . . y
C20 Fe1 C14 161.4(3) . . y
C20 Fe1 C22 66.7(3) . . y
C20 Fe1 C21 39.5(2) . . y
C20 Fe1 C17 107.0(3) . . y
C20 Fe1 C15 155.5(3) . . y
C20 Fe1 C19 40.5(2) . . y
C20 Fe1 C16 120.4(4) . . y
C16 Fe1 C13 68.2(2) . . y
C16 Fe1 C18 128.8(3) . . y
C16 Fe1 C14 68.5(3) . . y
C16 Fe1 C22 165.9(4) . . y
C16 Fe1 C17 40.3(3) . . y
C16 Fe1 C15 40.3(3) . . y
C16 Fe1 C19 109.5(3) . . y
C1 N1 C35 128.7(4) . . ?
C1 N1 C10 106.4(4) . . ?
C10 N1 C35 124.8(4) . . ?
C38 N2 C43 121.1(4) . . ?
C38 N2 C41 121.1(4) . . ?
C43 N2 C41 117.2(4) . . ?
C1 N3 C9 105.9(4) . . ?
N2 C38 C39 122.2(4) . . ?
N2 C38 C37 120.9(4) . . ?
C37 C38 C39 116.9(4) . . ?
C7 C2 C1 118.1(4) . . ?
C7 C2 C3 118.7(4) . . ?
C3 C2 C1 123.1(4) . . ?
N3 C9 C23 122.6(4) . . ?
C10 C9 N3 110.1(4) . . ?
C10 C9 C23 127.3(4) . . ?
C36 C35 N1 121.3(4) . . ?
C36 C35 C40 117.7(4) . . ?
C40 C35 N1 121.0(4) . . ?
C29 C25 Fe2 68.4(3) . . ?
C29 C25 C24 124.8(4) . . ?
C24 C25 Fe2 128.2(3) . . ?
C26 C25 Fe2 69.6(3) . . ?
C26 C25 C29 107.4(4) . . ?
C26 C25 C24 127.8(4) . . ?
N1 C1 C2 124.6(4) . . ?
N3 C1 N1 111.9(4) . . ?
N3 C1 C2 123.5(4) . . ?
Fe2 C29 H29 125.7 . . ?
C25 C29 Fe2 70.4(3) . . ?
C25 C29 H29 126.4 . . ?
C28 C29 Fe2 69.1(3) . . ?
C28 C29 C25 107.2(5) . . ?
C28 C29 H29 126.4 . . ?
N1 C10 C11 120.8(4) . . ?
C9 C10 N1 105.7(4) . . ?
C9 C10 C11 133.4(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(4) . . ?
C40 C39 H39 119.3 . . ?
C9 C23 H23 117.1 . . ?
C24 C23 C9 125.8(4) . . ?
C24 C23 H23 117.1 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(4) . . ?
C37 C36 H36 119.2 . . ?
C25 C24 H24 117.8 . . ?
C23 C24 C25 124.4(4) . . ?
C23 C24 H24 117.8 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.2(4) . . ?
C39 C40 H40 119.4 . . ?
C10 C11 H11 117.4 . . ?
C12 C11 C10 125.2(5) . . ?
C12 C11 H11 117.4 . . ?
C6 C5 C8 120.1(5) . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 C8 121.5(5) . . ?
N2 C43 H43A 108.5 . . ?
N2 C43 H43B 108.5 . . ?
N2 C43 C44 115.0(4) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
Fe2 C26 H26 126.8 . . ?
C25 C26 Fe2 69.8(3) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Fe2 69.2(3) . . ?
C27 C26 C25 108.3(5) . . ?
C27 C26 H26 125.8 . . ?
C11 C12 H12 116.9 . . ?
C11 C12 C13 126.2(5) . . ?
C13 C12 H12 116.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C12 C13 Fe1 123.7(3) . . ?
C14 C13 Fe1 69.1(3) . . ?
C14 C13 C12 127.6(6) . . ?
C14 C13 C17 107.5(5) . . ?
C17 C13 Fe1 69.1(3) . . ?
C17 C13 C12 124.7(6) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
Fe2 C28 H28 125.9 . . ?
C29 C28 Fe2 69.7(3) . . ?
C29 C28 H28 125.5 . . ?
C27 C28 Fe2 70.5(3) . . ?
C27 C28 C29 109.0(5) . . ?
C27 C28 H28 125.5 . . ?
Fe2 C27 H27 126.3 . . ?
C26 C27 Fe2 70.2(3) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 Fe2 69.1(3) . . ?
C28 C27 C26 108.0(5) . . ?
C28 C27 H27 126.0 . . ?
N2 C41 H41A 108.7 . . ?
N2 C41 H41B 108.7 . . ?
N2 C41 C42 114.0(5) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
Fe2 C31 H31 125.7 . . ?
C30 C31 Fe2 70.1(3) . . ?
C30 C31 H31 125.1 . . ?
C30 C31 C32 109.7(6) . . ?
C32 C31 Fe2 70.7(3) . . ?
C32 C31 H31 125.1 . . ?
Fe1 C18 H18 125.8 . . ?
C22 C18 Fe1 69.9(4) . . ?
C22 C18 H18 125.8 . . ?
C19 C18 Fe1 70.0(4) . . ?
C19 C18 H18 125.8 . . ?
C19 C18 C22 108.3(6) . . ?
Fe1 C14 H14 125.6 . . ?
C13 C14 Fe1 70.4(3) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.8(6) . . ?
C15 C14 Fe1 69.5(3) . . ?
C15 C14 H14 126.1 . . ?
Fe1 C22 H22 125.8 . . ?
C18 C22 Fe1 70.0(4) . . ?
C18 C22 H22 126.1 . . ?
C21 C22 Fe1 69.7(3) . . ?
C21 C22 C18 107.8(6) . . ?
C21 C22 H22 126.1 . . ?
Fe1 C21 H21 125.1 . . ?
C22 C21 Fe1 70.5(3) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 Fe1 70.2(3) . . ?
C20 C21 C22 108.4(6) . . ?
C20 C21 H21 125.8 . . ?
Fe1 C17 H17 126.0 . . ?
C13 C17 Fe1 70.1(3) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 Fe1 69.6(4) . . ?
C16 C17 C13 108.3(7) . . ?
C16 C17 H17 125.9 . . ?
Fe2 C30 H30 124.7 . . ?
C31 C30 Fe2 70.3(3) . . ?
C31 C30 H30 126.7 . . ?
C31 C30 C34 106.6(6) . . ?
C34 C30 Fe2 69.9(3) . . ?
C34 C30 H30 126.7 . . ?
Fe1 C15 H15 126.5 . . ?
C14 C15 Fe1 69.3(3) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 Fe1 69.6(4) . . ?
C16 C15 C14 107.6(6) . . ?
C16 C15 H15 126.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Fe1 C19 H19 125.5 . . ?
C18 C19 Fe1 70.3(3) . . ?
C18 C19 H19 126.5 . . ?
C18 C19 C20 107.0(6) . . ?
C20 C19 Fe1 69.4(3) . . ?
C20 C19 H19 126.5 . . ?
Fe2 C32 H32 125.9 . . ?
C31 C32 Fe2 69.6(3) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 Fe2 70.0(4) . . ?
C33 C32 C31 107.8(7) . . ?
C33 C32 H32 126.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Fe2 C34 H34 126.3 . . ?
C30 C34 Fe2 68.8(4) . . ?
C30 C34 H34 126.9 . . ?
C33 C34 Fe2 69.6(4) . . ?
C33 C34 C30 106.1(7) . . ?
C33 C34 H34 126.9 . . ?
Fe1 C20 H20 125.4 . . ?
C21 C20 Fe1 70.3(3) . . ?
C21 C20 C19 108.5(6) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 Fe1 70.1(3) . . ?
C19 C20 H20 125.8 . . ?
Fe2 C33 H33 125.1 . . ?
C32 C33 Fe2 71.0(3) . . ?
C32 C33 C34 109.7(7) . . ?
C32 C33 H33 125.2 . . ?
C34 C33 Fe2 70.3(4) . . ?
C34 C33 H33 125.2 . . ?
Fe1 C16 H16 125.8 . . ?
C17 C16 Fe1 70.1(3) . . ?
C17 C16 C15 108.9(7) . . ?
C17 C16 H16 125.6 . . ?
C15 C16 Fe1 70.1(4) . . ?
C15 C16 H16 125.6 . . ?
F1 C8 C5 117.8(11) . . ?
F1 C8 F2 111.3(15) . . ?
F1 C8 F3 103.3(11) . . ?
F2 C8 C5 111.0(12) . . ?
F2 C8 F3 102.5(14) . . ?
F3 C8 C5 109.6(10) . . ?
F1A C8 C5 110.1(8) . . ?
F2A C8 C5 114.3(7) . . ?
F2A C8 F1A 100.9(8) . . ?
F3A C8 C5 117.8(10) . . ?
F3A C8 F1A 106.2(12) . . ?
F3A C8 F2A 106.0(10) . . ?
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
Fe2 C25 2.054(4) . y
Fe2 C29 2.028(5) . y
Fe2 C26 2.052(5) . y
Fe2 C28 2.020(5) . y
Fe2 C27 2.038(4) . y
Fe2 C31 2.023(5) . y
Fe2 C30 2.019(6) . y
Fe2 C32 2.037(6) . y
Fe2 C34 2.035(6) . y
Fe2 C33 2.025(6) . y
Fe1 C13 2.039(5) . y
Fe1 C18 2.031(6) . y
Fe1 C14 2.022(5) . y
Fe1 C22 2.030(6) . y
Fe1 C21 2.019(5) . y
Fe1 C17 2.026(6) . y
Fe1 C15 2.025(6) . y
Fe1 C19 2.027(6) . y
Fe1 C20 2.017(6) . y
Fe1 C16 2.019(6) . y
N1 C35 1.437(5) . ?
N1 C1 1.379(5) . ?
N1 C10 1.393(5) . ?
N2 C38 1.373(6) . ?
N2 C43 1.451(6) . ?
N2 C41 1.459(6) . ?
N3 C9 1.385(5) . ?
N3 C1 1.316(5) . ?
C38 C39 1.403(6) . ?
C38 C37 1.383(6) . ?
C2 C1 1.481(6) . ?
C2 C7 1.384(6) . ?
C2 C3 1.398(6) . ?
C9 C10 1.382(6) . ?
C9 C23 1.447(6) . ?
C35 C36 1.377(6) . ?
C35 C40 1.384(6) . ?
C25 C29 1.438(6) . ?
C25 C24 1.461(6) . ?
C25 C26 1.425(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.424(7) . ?
C10 C11 1.468(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.320(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(6) . ?
C24 H24 0.9300 . ?
C40 H40 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.305(6) . ?
C5 C6 1.391(6) . ?
C5 C4 1.383(6) . ?
C5 C8 1.461(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.475(7) . ?
C6 H6 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.420(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.459(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(6) . ?
C13 C14 1.407(7) . ?
C13 C17 1.416(8) . ?
C37 H37 0.9300 . ?
C4 H4 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.404(7) . ?
C27 H27 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.491(8) . ?
C31 H31 0.9300 . ?
C31 C30 1.369(9) . ?
C31 C32 1.379(8) . ?
C18 H18 0.9300 . ?
C18 C22 1.390(9) . ?
C18 C19 1.378(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.426(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.364(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(9) . ?
C30 H30 0.9300 . ?
C30 C34 1.431(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.401(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.356(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.391(10) . ?
C20 H20 0.9300 . ?
C33 H33 0.9300 . ?
C16 H16 0.9300 . ?
F1 C8 1.313(12) . ?
F2 C8 1.338(12) . ?
F3 C8 1.342(11) . ?
C8 F1A 1.359(10) . ?
C8 F2A 1.329(9) . ?
C8 F3A 1.299(10) . ?
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
Fe2 C25 C29 C28 59.5(3) . . . . ?
Fe2 C25 C24 C23 -109.0(5) . . . . ?
Fe2 C25 C26 C27 -58.6(3) . . . . ?
Fe2 C29 C28 C27 59.7(3) . . . . ?
Fe2 C26 C27 C28 -58.9(3) . . . . ?
Fe2 C28 C27 C26 59.6(3) . . . . ?
Fe2 C31 C30 C34 60.8(4) . . . . ?
Fe2 C31 C32 C33 -59.8(4) . . . . ?
Fe2 C30 C34 C33 59.9(4) . . . . ?
Fe2 C32 C33 C34 -59.9(5) . . . . ?
Fe2 C34 C33 C32 60.3(4) . . . . ?
Fe1 C13 C14 C15 -59.7(4) . . . . ?
Fe1 C13 C17 C16 59.3(4) . . . . ?
Fe1 C18 C22 C21 -59.7(4) . . . . ?
Fe1 C18 C19 C20 59.9(4) . . . . ?
Fe1 C14 C15 C16 -59.3(5) . . . . ?
Fe1 C22 C21 C20 -60.2(4) . . . . ?
Fe1 C21 C20 C19 -60.0(4) . . . . ?
Fe1 C17 C16 C15 59.6(5) . . . . ?
Fe1 C15 C16 C17 -59.6(5) . . . . ?
Fe1 C19 C20 C21 60.1(4) . . . . ?
N1 C35 C36 C37 178.2(4) . . . . ?
N1 C35 C40 C39 -178.1(4) . . . . ?
N1 C10 C11 C12 -142.5(5) . . . . ?
N2 C38 C39 C40 -178.0(4) . . . . ?
N2 C38 C37 C36 178.2(4) . . . . ?
N3 C9 C10 N1 -0.6(5) . . . . ?
N3 C9 C10 C11 176.4(4) . . . . ?
N3 C9 C23 C24 6.9(7) . . . . ?
C38 N2 C43 C44 -83.0(6) . . . . ?
C38 N2 C41 C42 76.2(6) . . . . ?
C38 C39 C40 C35 -0.3(7) . . . . ?
C2 C7 C6 C5 0.1(7) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C9 N3 C1 N1 -1.1(5) . . . . ?
C9 N3 C1 C2 -179.1(4) . . . . ?
C9 C10 C11 C12 40.9(8) . . . . ?
C9 C23 C24 C25 -176.4(4) . . . . ?
C35 N1 C1 N3 -176.9(4) . . . . ?
C35 N1 C1 C2 1.2(7) . . . . ?
C35 N1 C10 C9 177.7(4) . . . . ?
C35 N1 C10 C11 0.2(6) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C25 C29 C28 Fe2 -60.3(3) . . . . ?
C25 C29 C28 C27 -0.6(5) . . . . ?
C25 C26 C27 Fe2 59.0(3) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C1 N1 C35 C36 71.2(6) . . . . ?
C1 N1 C35 C40 -109.9(5) . . . . ?
C1 N1 C10 C9 -0.1(5) . . . . ?
C1 N1 C10 C11 -177.5(4) . . . . ?
C1 N3 C9 C10 1.0(5) . . . . ?
C1 N3 C9 C23 177.6(4) . . . . ?
C1 C2 C7 C6 -179.7(4) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C29 C25 C24 C23 162.3(5) . . . . ?
C29 C25 C26 Fe2 58.1(3) . . . . ?
C29 C25 C26 C27 -0.5(5) . . . . ?
C29 C28 C27 Fe2 -59.2(3) . . . . ?
C29 C28 C27 C26 0.4(5) . . . . ?
C10 N1 C35 C36 -106.0(5) . . . . ?
C10 N1 C35 C40 72.9(6) . . . . ?
C10 N1 C1 N3 0.7(5) . . . . ?
C10 N1 C1 C2 178.8(4) . . . . ?
C10 C9 C23 C24 -177.1(5) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C39 C38 C37 C36 0.7(7) . . . . ?
C23 C9 C10 N1 -177.0(4) . . . . ?
C23 C9 C10 C11 0.0(8) . . . . ?
C7 C2 C1 N1 -150.1(4) . . . . ?
C7 C2 C1 N3 27.7(6) . . . . ?
C7 C2 C3 C4 2.6(7) . . . . ?
C36 C35 C40 C39 0.8(7) . . . . ?
C24 C25 C29 Fe2 122.4(4) . . . . ?
C24 C25 C29 C28 -178.1(4) . . . . ?
C24 C25 C26 Fe2 -123.2(5) . . . . ?
C24 C25 C26 C27 178.3(4) . . . . ?
C40 C35 C36 C37 -0.7(7) . . . . ?
C11 C12 C13 Fe1 -85.5(6) . . . . ?
C11 C12 C13 C14 2.9(8) . . . . ?
C11 C12 C13 C17 -172.2(5) . . . . ?
C43 N2 C38 C39 -2.3(7) . . . . ?
C43 N2 C38 C37 -179.7(4) . . . . ?
C43 N2 C41 C42 -95.6(6) . . . . ?
C6 C5 C4 C3 -2.9(8) . . . . ?
C6 C5 C8 F1 -61.4(16) . . . . ?
C6 C5 C8 F2 69(2) . . . . ?
C6 C5 C8 F3 -179.0(10) . . . . ?
C6 C5 C8 F1A -83.9(9) . . . . ?
C6 C5 C8 F2A 28.8(10) . . . . ?
C6 C5 C8 F3A 154.2(14) . . . . ?
C26 C25 C29 Fe2 -58.9(3) . . . . ?
C26 C25 C29 C28 0.7(5) . . . . ?
C26 C25 C24 C23 -16.2(7) . . . . ?
C12 C13 C14 Fe1 -117.1(5) . . . . ?
C12 C13 C14 C15 -176.7(5) . . . . ?
C12 C13 C17 Fe1 117.3(5) . . . . ?
C12 C13 C17 C16 176.6(5) . . . . ?
C3 C2 C1 N1 33.1(7) . . . . ?
C3 C2 C1 N3 -149.1(5) . . . . ?
C3 C2 C7 C6 -2.8(7) . . . . ?
C13 C14 C15 Fe1 60.2(4) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C13 C17 C16 Fe1 -59.6(4) . . . . ?
C13 C17 C16 C15 -0.1(8) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C4 C5 C6 C7 2.7(8) . . . . ?
C4 C5 C8 F1 116.3(16) . . . . ?
C4 C5 C8 F2 -114(2) . . . . ?
C4 C5 C8 F3 -1.3(12) . . . . ?
C4 C5 C8 F1A 93.8(9) . . . . ?
C4 C5 C8 F2A -153.5(7) . . . . ?
C4 C5 C8 F3A -28.1(16) . . . . ?
C41 N2 C38 C39 -173.7(4) . . . . ?
C41 N2 C38 C37 8.8(7) . . . . ?
C41 N2 C43 C44 88.8(6) . . . . ?
C31 C30 C34 Fe2 -61.1(4) . . . . ?
C31 C30 C34 C33 -1.2(7) . . . . ?
C31 C32 C33 Fe2 59.6(4) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C18 C22 C21 Fe1 59.9(4) . . . . ?
C18 C22 C21 C20 -0.3(7) . . . . ?
C18 C19 C20 Fe1 -60.5(4) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C14 C13 C17 Fe1 -58.7(4) . . . . ?
C14 C13 C17 C16 0.7(6) . . . . ?
C14 C15 C16 Fe1 59.1(4) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C22 C18 C19 Fe1 -59.7(4) . . . . ?
C22 C18 C19 C20 0.2(7) . . . . ?
C22 C21 C20 Fe1 60.4(4) . . . . ?
C22 C21 C20 C19 0.4(7) . . . . ?
C17 C13 C14 Fe1 58.7(4) . . . . ?
C17 C13 C14 C15 -1.0(6) . . . . ?
C30 C31 C32 Fe2 59.4(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C30 C34 C33 Fe2 -59.3(4) . . . . ?
C30 C34 C33 C32 1.0(7) . . . . ?
C19 C18 C22 Fe1 59.7(4) . . . . ?
C19 C18 C22 C21 0.0(7) . . . . ?
C32 C31 C30 Fe2 -59.8(4) . . . . ?
C32 C31 C30 C34 1.1(7) . . . . ?
C8 C5 C6 C7 -179.5(5) . . . . ?
C8 C5 C4 C3 179.4(5) . . . . ?
