#------------------------------------------------------------------------------
#$Date: 2021-12-08 01:14:03 +0200 (Wed, 08 Dec 2021) $
#$Revision: 271253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565587.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_1565587
loop_
_publ_author_name
'Henkelmann, Marcel'
'Omlor, Andreas'
'Bolte, Michael'
'Schunemann, Volker'
'Lerner, Hans-Wolfram'
'Noga, Jozef'
'Hrobarik, Peter'
'Wagner, Matthias'
_publ_section_title
;
 A free boratriptycene-type Lewis superacid
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06404E
_journal_year                    2021
_chemical_formula_moiety         'C24 B F20, C16 H15 B2 Fe N4'
_chemical_formula_sum            'C40 H15 B3 F20 Fe N4'
_chemical_formula_weight         1019.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.884(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   46.3281(16)
_cell_length_b                   18.1515(6)
_cell_length_c                   14.1178(5)
_cell_measurement_reflns_used    45368
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      3.12
_cell_volume                     11418.7(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.118
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       plate
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.55(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1850
_refine_ls_number_reflns         20126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0619
_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)+(0.0692P)²+46.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14890
_reflns_number_total             20126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06404e3.cif
_cod_data_source_block           wa2927
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1565587
_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_min   0.910
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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_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 0.73329(4) 0.43376(9) 0.46744(13) 0.0445(4) Uani 1 1 d . . . . .
B2 B 0.7162(3) 0.5998(7) 0.5405(9) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.710(2) 0.626(5) 0.602(7) 0.03(3) Uiso 1 1 d . . . . .
B1 B 0.7393(3) 0.5501(7) 0.3988(9) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.74849(19) 0.6261(4) 0.5442(6) 0.0347(19) Uani 1 1 d . . . . .
N1 N 0.7601(2) 0.5969(5) 0.4727(7) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.7882(3) 0.6208(7) 0.4868(8) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.800885 0.609476 0.446179 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7958(3) 0.6645(7) 0.5696(9) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.814341 0.688562 0.597951 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7702(3) 0.6655(6) 0.6021(8) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.768517 0.691207 0.658931 0.052 Uiso 1 1 calc R U . . .
N11 N 0.70911(19) 0.5852(5) 0.3625(6) 0.038(2) Uani 1 1 d . . . . .
N12 N 0.6979(2) 0.6147(5) 0.4325(6) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.6882(3) 0.5914(7) 0.2755(8) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.690143 0.574733 0.213755 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6634(3) 0.6262(8) 0.2912(11) 0.061(4) Uani 1 1 d . . . . .
H14 H 0.645045 0.637794 0.243654 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6708(3) 0.6399(7) 0.3886(11) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.658218 0.664583 0.421367 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7175(2) 0.5122(6) 0.5531(8) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.6941(3) 0.4595(6) 0.5049(9) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.675466 0.472026 0.459942 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7035(3) 0.3879(7) 0.5352(10) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.692466 0.343924 0.514831 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7326(3) 0.3930(7) 0.6020(10) 0.057(3) Uani 1 1 d . . . . .
H34 H 0.744532 0.352875 0.633831 0.069 Uiso 1 1 calc R U . . .
C35 C 0.7406(3) 0.4674(6) 0.6128(9) 0.048(3) Uani 1 1 d . . . . .
H35 H 0.759004 0.485596 0.654316 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7485(3) 0.4802(7) 0.3605(9) 0.053(3) Uani 1 1 d . . . . .
C22 C 0.7249(3) 0.4267(8) 0.3178(10) 0.060(4) Uani 1 1 d . . . . .
H22 H 0.706498 0.437072 0.269880 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7340(3) 0.3576(8) 0.3595(12) 0.078(5) Uani 1 1 d . . . . .
H23 H 0.722567 0.313492 0.346048 0.093 Uiso 1 1 calc R U . . .
C24 C 0.7634(3) 0.3642(8) 0.4256(15) 0.083(5) Uani 1 1 d . . . . .
H24 H 0.775090 0.325858 0.463125 0.100 Uiso 1 1 calc R U . . .
C25 C 0.7714(3) 0.4388(7) 0.4242(11) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.790057 0.458718 0.461506 0.073 Uiso 1 1 calc R U . . .
Fe1A Fe 0.89908(5) 1.05355(8) 0.74445(12) 0.0422(4) Uani 1 1 d . . . . .
B2A B 0.9090(3) 0.8921(7) 0.8640(9) 0.040(3) Uani 1 1 d . . . . .
H2A H 0.916(2) 0.857(6) 0.939(8) 0.05(3) Uiso 1 1 d . . . . .
B1A B 0.8893(3) 0.9329(7) 0.6750(9) 0.041(3) Uani 1 1 d . . . . .
N2A N 0.87581(19) 0.8746(5) 0.8099(6) 0.038(2) Uani 1 1 d . . . . .
N1A N 0.86697(19) 0.8952(5) 0.7156(6) 0.039(2) Uani 1 1 d . . . . .
C5A C 0.8367(2) 0.8876(7) 0.6858(9) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.824167 0.901263 0.623097 0.056 Uiso 1 1 calc R U . . .
C4A C 0.8272(3) 0.8573(7) 0.7600(8) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.807326 0.843479 0.758675 0.056 Uiso 1 1 calc R U . . .
C3A C 0.8522(3) 0.8510(7) 0.8363(9) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.852741 0.832383 0.899599 0.058 Uiso 1 1 calc R U . . .
N12A N 0.9273(2) 0.8644(6) 0.7948(6) 0.045(2) Uani 1 1 d . . . . .
N11A N 0.91800(19) 0.8869(5) 0.6981(6) 0.035(2) Uani 1 1 d . . . . .
C15A C 0.9387(3) 0.8639(7) 0.6521(9) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.937596 0.871726 0.584632 0.059 Uiso 1 1 calc R U . . .
C14A C 0.9608(3) 0.8287(8) 0.7170(10) 0.063(4) Uani 1 1 d . . . . .
H14A H 0.978402 0.808553 0.704943 0.076 Uiso 1 1 calc R U . . .
C13A C 0.9532(3) 0.8270(7) 0.8052(9) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.964354 0.803353 0.863736 0.060 Uiso 1 1 calc R U . . .
C31A C 0.9114(2) 0.9820(7) 0.8663(7) 0.039(3) Uani 1 1 d . . . . .
C32A C 0.8880(3) 1.0333(7) 0.8736(8) 0.044(3) Uani 1 1 d . . . . .
H32A H 0.868674 1.019580 0.878514 0.053 Uiso 1 1 calc R U . . .
C33A C 0.8979(3) 1.1047(8) 0.8725(9) 0.058(4) Uani 1 1 d . . . . .
H33A H 0.886795 1.147969 0.876583 0.070 Uiso 1 1 calc R U . . .
C34A C 0.9285(3) 1.1019(8) 0.8638(9) 0.062(4) Uani 1 1 d . . . . .
H34A H 0.941084 1.142816 0.861139 0.074 Uiso 1 1 calc R U . . .
C35A C 0.9360(3) 1.0271(7) 0.8601(8) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.954692 1.009255 0.854377 0.061 Uiso 1 1 calc R U . . .
C21A C 0.8849(3) 0.9994(6) 0.6165(8) 0.042(3) Uani 1 1 d . . . . .
C22A C 0.8619(3) 1.0512(8) 0.6271(9) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.842012 1.039243 0.628034 0.066 Uiso 1 1 calc R U . . .
C23A C 0.8741(5) 1.1199(8) 0.6352(11) 0.077(5) Uani 1 1 d . . . . .
H23A H 0.864059 1.163688 0.645017 0.093 Uiso 1 1 calc R U . . .
C24A C 0.9030(5) 1.1174(7) 0.6275(10) 0.071(5) Uani 1 1 d . . . . .
H24A H 0.915883 1.158638 0.630924 0.085 Uiso 1 1 calc R U . . .
C25A C 0.9104(3) 1.0442(7) 0.6136(8) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.928755 1.027119 0.604060 0.060 Uiso 1 1 calc R U . . .
Fe1B Fe 0.06378(3) 0.42872(8) 0.05928(11) 0.0361(4) Uani 1 1 d . . . . .
B2B B 0.0454(3) 0.5903(7) 0.1389(10) 0.039(3) Uani 1 1 d . . . . .
H2B H 0.0355(17) 0.618(4) 0.196(6) 0.008(19) Uiso 1 1 d . . . . .
B1B B 0.0703(3) 0.5474(7) -0.0011(9) 0.043(3) Uani 1 1 d . . . . .
N2B N 0.0774(2) 0.6175(5) 0.1495(7) 0.045(2) Uani 1 1 d . . . . .
N1B N 0.0911(2) 0.5927(5) 0.0820(8) 0.047(2) Uani 1 1 d . . . . .
C5B C 0.1197(3) 0.6135(8) 0.1061(11) 0.066(4) Uani 1 1 d . . . . .
H5B H 0.133332 0.605010 0.067768 0.079 Uiso 1 1 calc R U . . .
C4B C 0.1263(3) 0.6489(8) 0.1945(12) 0.072(5) Uani 1 1 d . . . . .
H4B H 0.145360 0.666710 0.231550 0.086 Uiso 1 1 calc R U . . .
C3B C 0.0986(3) 0.6533(7) 0.2194(11) 0.063(4) Uani 1 1 d . . . . .
H3B H 0.095480 0.677319 0.275605 0.076 Uiso 1 1 calc R U . . .
N12B N 0.0285(2) 0.6086(5) 0.0308(7) 0.041(2) Uani 1 1 d . . . . .
N11B N 0.0413(2) 0.5849(6) -0.0383(7) 0.052(3) Uani 1 1 d . . . . .
C15B C 0.0221(3) 0.5971(8) -0.1286(9) 0.068(4) Uani 1 1 d . . . . .
H15B H 0.025138 0.583903 -0.190332 0.081 Uiso 1 1 calc R U . . .
C14B C -0.0026(3) 0.6322(8) -0.1135(11) 0.070(4) Uani 1 1 d . . . . .
H14B H -0.019580 0.649767 -0.162372 0.085 Uiso 1 1 calc R U . . .
C13B C 0.0024(3) 0.6364(8) -0.0146(10) 0.056(3) Uani 1 1 d . . . . .
H13B H -0.011260 0.656983 0.017474 0.067 Uiso 1 1 calc R U . . .
C31B C 0.0476(2) 0.5011(6) 0.1474(7) 0.035(2) Uani 1 1 d . . . . .
C32B C 0.0244(3) 0.4497(6) 0.0978(8) 0.041(3) Uani 1 1 d . . . . .
H32B H 0.005735 0.462336 0.053067 0.049 Uiso 1 1 calc R U . . .
C33B C 0.0344(3) 0.3771(6) 0.1276(10) 0.050(3) Uani 1 1 d . . . . .
H33B H 0.023308 0.333084 0.107858 0.060 Uiso 1 1 calc R U . . .
C34B C 0.0641(3) 0.3820(7) 0.1926(10) 0.055(3) Uani 1 1 d . . . . .
H34B H 0.076515 0.341896 0.222029 0.067 Uiso 1 1 calc R U . . .
C35B C 0.0716(3) 0.4579(6) 0.2049(8) 0.044(3) Uani 1 1 d . . . . .
H35B H 0.089871 0.476925 0.245547 0.053 Uiso 1 1 calc R U . . .
C21B C 0.0793(2) 0.4803(7) -0.0432(7) 0.041(3) Uani 1 1 d . . . . .
C22B C 0.0553(3) 0.4290(8) -0.0881(8) 0.056(3) Uani 1 1 d . . . . .
H22B H 0.036729 0.442337 -0.132977 0.067 Uiso 1 1 calc R U . . .
C23B C 0.0636(3) 0.3572(7) -0.0553(10) 0.060(4) Uani 1 1 d . . . . .
H23B H 0.051791 0.314018 -0.073490 0.072 Uiso 1 1 calc R U . . .
C24B C 0.0925(3) 0.3610(7) 0.0093(9) 0.056(3) Uani 1 1 d . . . . .
H24B H 0.103669 0.320050 0.042123 0.067 Uiso 1 1 calc R U . . .
C25B C 0.1026(3) 0.4335(7) 0.0182(8) 0.048(3) Uani 1 1 d . . . . .
H25B H 0.121512 0.449929 0.057935 0.057 Uiso 1 1 calc R U . . .
B3 B 0.8936(3) 0.4340(6) 0.5826(9) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.8864(2) 0.3906(5) 0.4771(7) 0.035(2) Uani 1 1 d . . . . .
C42 C 0.8589(3) 0.3669(6) 0.4199(8) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.8539(3) 0.3321(6) 0.3306(8) 0.042(3) Uani 1 1 d . . . . .
C44 C 0.8770(3) 0.3200(6) 0.2904(8) 0.046(3) Uani 1 1 d . . . . .
C45 C 0.9048(3) 0.3440(6) 0.3391(8) 0.041(3) Uani 1 1 d . . . . .
C46 C 0.9092(2) 0.3789(5) 0.4312(8) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.9002(2) 0.5197(5) 0.5545(7) 0.031(2) Uani 1 1 d . . . . .
C52 C 0.8776(2) 0.5626(6) 0.4968(8) 0.036(2) Uani 1 1 d . . . . .
C53 C 0.8805(3) 0.6335(6) 0.4724(8) 0.044(3) Uani 1 1 d . . . . .
C54 C 0.9084(3) 0.6672(6) 0.5026(9) 0.050(3) Uani 1 1 d . . . . .
C55 C 0.9325(3) 0.6282(6) 0.5581(10) 0.049(3) Uani 1 1 d . . . . .
C56 C 0.9278(2) 0.5552(6) 0.5804(8) 0.044(3) Uani 1 1 d . . . . .
C61 C 0.9213(2) 0.3980(5) 0.6697(8) 0.036(2) Uani 1 1 d . . . . .
C62 C 0.9314(2) 0.4358(5) 0.7577(8) 0.038(2) Uani 1 1 d . . . . .
C63 C 0.9534(3) 0.4115(6) 0.8379(8) 0.048(3) Uani 1 1 d . . . . .
C64 C 0.9660(3) 0.3425(7) 0.8335(9) 0.048(3) Uani 1 1 d . . . . .
C65 C 0.9560(3) 0.3020(6) 0.7525(9) 0.045(3) Uani 1 1 d . . . . .
C66 C 0.9345(2) 0.3290(5) 0.6721(7) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.8656(2) 0.4270(5) 0.6330(7) 0.032(2) Uani 1 1 d . . . . .
C72 C 0.8511(2) 0.4822(5) 0.6702(7) 0.033(2) Uani 1 1 d . . . . .
C73 C 0.8282(2) 0.4687(5) 0.7154(8) 0.035(2) Uani 1 1 d . . . . .
C74 C 0.8186(2) 0.3983(6) 0.7239(8) 0.037(2) Uani 1 1 d . . . . .
C75 C 0.8324(3) 0.3411(5) 0.6886(8) 0.037(2) Uani 1 1 d . . . . .
C76 C 0.8548(2) 0.3573(6) 0.6476(7) 0.036(2) Uani 1 1 d . . . . .
F42 F 0.83370(13) 0.3762(4) 0.4510(5) 0.0464(15) Uani 1 1 d . . . . .
F43 F 0.82591(15) 0.3109(4) 0.2822(5) 0.0536(17) Uani 1 1 d . . . . .
F44 F 0.87292(17) 0.2878(4) 0.2029(5) 0.0602(19) Uani 1 1 d . . . . .
F45 F 0.92804(16) 0.3336(4) 0.3010(5) 0.0579(19) Uani 1 1 d . . . . .
F46 F 0.93723(13) 0.4013(3) 0.4757(5) 0.0459(15) Uani 1 1 d . . . . .
F52 F 0.84971(14) 0.5328(3) 0.4632(5) 0.0459(15) Uani 1 1 d . . . . .
F53 F 0.85698(18) 0.6727(4) 0.4186(5) 0.067(2) Uani 1 1 d . . . . .
F54 F 0.9123(2) 0.7381(4) 0.4784(6) 0.076(2) Uani 1 1 d . . . . .
F55 F 0.95973(17) 0.6581(4) 0.5871(6) 0.069(2) Uani 1 1 d . . . . .
F56 F 0.95328(13) 0.5208(3) 0.6331(5) 0.0499(16) Uani 1 1 d . . . . .
F62 F 0.91970(14) 0.5021(3) 0.7686(4) 0.0466(15) Uani 1 1 d . . . . .
F63 F 0.96317(16) 0.4539(4) 0.9189(5) 0.0591(18) Uani 1 1 d . . . . .
F64 F 0.98738(16) 0.3169(4) 0.9119(5) 0.067(2) Uani 1 1 d . . . . .
F65 F 0.96651(16) 0.2329(4) 0.7493(6) 0.062(2) Uani 1 1 d . . . . .
F66 F 0.92653(14) 0.2840(3) 0.5926(5) 0.0459(15) Uani 1 1 d . . . . .
F72 F 0.85853(13) 0.5533(3) 0.6654(4) 0.0422(14) Uani 1 1 d . . . . .
F73 F 0.81503(14) 0.5258(3) 0.7491(5) 0.0494(16) Uani 1 1 d . . . . .
F74 F 0.79620(14) 0.3865(4) 0.7663(5) 0.0504(16) Uani 1 1 d . . . . .
F75 F 0.82337(17) 0.2719(3) 0.6973(6) 0.0580(19) Uani 1 1 d . . . . .
F76 F 0.86767(14) 0.2974(3) 0.6163(5) 0.0458(15) Uani 1 1 d . . . . .
B3A B 0.2330(3) 0.5715(6) 0.6133(9) 0.032(3) Uani 1 1 d . . . . .
C41A C 0.2276(2) 0.4858(5) 0.5725(7) 0.029(2) Uani 1 1 d . . . . .
C42A C 0.2510(2) 0.4450(5) 0.5560(7) 0.030(2) Uani 1 1 d . . . . .
C43A C 0.2491(3) 0.3739(6) 0.5224(9) 0.040(3) Uani 1 1 d . . . . .
C44A C 0.2215(3) 0.3393(6) 0.4937(9) 0.042(3) Uani 1 1 d . . . . .
C45A C 0.1977(2) 0.3765(5) 0.5083(9) 0.040(3) Uani 1 1 d . . . . .
C46A C 0.2004(2) 0.4467(6) 0.5442(8) 0.036(2) Uani 1 1 d . . . . .
C51A C 0.2402(2) 0.6132(5) 0.5172(7) 0.028(2) Uani 1 1 d . . . . .
C52A C 0.2678(2) 0.6378(6) 0.5109(8) 0.036(2) Uani 1 1 d . . . . .
C53A C 0.2730(3) 0.6706(5) 0.4288(8) 0.036(2) Uani 1 1 d . . . . .
C54A C 0.2496(3) 0.6756(5) 0.3445(8) 0.036(3) Uani 1 1 d . . . . .
C55A C 0.2221(3) 0.6511(6) 0.3456(8) 0.037(2) Uani 1 1 d . . . . .
C56A C 0.2179(2) 0.6198(5) 0.4283(8) 0.032(2) Uani 1 1 d . . . . .
C61A C 0.2604(2) 0.5795(6) 0.7132(8) 0.032(2) Uani 1 1 d . . . . .
C62A C 0.2758(2) 0.5264(5) 0.7749(8) 0.034(2) Uani 1 1 d . . . . .
C63A C 0.2992(3) 0.5381(6) 0.8571(8) 0.041(3) Uani 1 1 d . . . . .
C64A C 0.3082(3) 0.6096(7) 0.8826(8) 0.045(3) Uani 1 1 d . . . . .
C65A C 0.2932(3) 0.6654(6) 0.8279(8) 0.039(3) Uani 1 1 d . . . . .
C66A C 0.2700(3) 0.6512(6) 0.7466(8) 0.039(3) Uani 1 1 d . . . . .
C71A C 0.2039(2) 0.6052(5) 0.6455(7) 0.030(2) Uani 1 1 d . . . . .
C72A C 0.1902(2) 0.6726(6) 0.6169(7) 0.033(2) Uani 1 1 d . . . . .
C73A C 0.1667(3) 0.6992(6) 0.6499(8) 0.038(3) Uani 1 1 d . . . . .
C74A C 0.1567(2) 0.6601(6) 0.7166(8) 0.039(3) Uani 1 1 d . . . . .
C75A C 0.1700(3) 0.5931(6) 0.7506(8) 0.038(3) Uani 1 1 d . . . . .
C76A C 0.1934(2) 0.5693(6) 0.7145(8) 0.038(2) Uani 1 1 d . . . . .
F42A F 0.27889(13) 0.4761(3) 0.5767(5) 0.0396(14) Uani 1 1 d . . . . .
F43A F 0.27355(15) 0.3379(3) 0.5134(5) 0.0488(17) Uani 1 1 d . . . . .
F44A F 0.21914(17) 0.2709(4) 0.4583(6) 0.064(2) Uani 1 1 d . . . . .
F45A F 0.17012(15) 0.3429(4) 0.4827(6) 0.061(2) Uani 1 1 d . . . . .
F46A F 0.17452(13) 0.4792(3) 0.5511(5) 0.0452(16) Uani 1 1 d . . . . .
F52A F 0.29263(14) 0.6326(3) 0.5888(4) 0.0418(15) Uani 1 1 d . . . . .
F53A F 0.30063(15) 0.6945(4) 0.4297(5) 0.0479(16) Uani 1 1 d . . . . .
F54A F 0.25457(17) 0.7063(3) 0.2632(5) 0.0530(18) Uani 1 1 d . . . . .
F55A F 0.19936(16) 0.6569(4) 0.2627(5) 0.0526(17) Uani 1 1 d . . . . .
F56A F 0.18980(13) 0.5958(3) 0.4242(4) 0.0397(14) Uani 1 1 d . . . . .
F62A F 0.26796(14) 0.4540(3) 0.7574(5) 0.0411(15) Uani 1 1 d . . . . .
F63A F 0.31314(16) 0.4814(4) 0.9135(5) 0.0551(18) Uani 1 1 d . . . . .
F64A F 0.33151(17) 0.6220(5) 0.9628(5) 0.062(2) Uani 1 1 d . . . . .
F65A F 0.30064(17) 0.7358(4) 0.8560(5) 0.0549(18) Uani 1 1 d . . . . .
F66A F 0.25622(14) 0.7097(3) 0.6953(4) 0.0400(14) Uani 1 1 d . . . . .
F72A F 0.19889(15) 0.7166(3) 0.5533(5) 0.0432(15) Uani 1 1 d . . . . .
F73A F 0.15396(15) 0.7637(3) 0.6175(5) 0.0506(17) Uani 1 1 d . . . . .
F74A F 0.13428(15) 0.6854(4) 0.7513(5) 0.0561(18) Uani 1 1 d . . . . .
F75A F 0.15993(16) 0.5521(4) 0.8135(5) 0.0530(17) Uani 1 1 d . . . . .
F76A F 0.20590(15) 0.5032(3) 0.7513(5) 0.0461(16) Uani 1 1 d . . . . .
B3B B 0.5653(3) 0.5633(6) 0.8843(8) 0.030(3) Uani 1 1 d . . . . .
C41B C 0.5953(2) 0.5960(5) 0.8567(8) 0.031(2) Uani 1 1 d . . . . .
C42B C 0.6066(2) 0.5584(5) 0.7873(8) 0.031(2) Uani 1 1 d . . . . .
C43B C 0.6298(3) 0.5820(6) 0.7533(8) 0.039(3) Uani 1 1 d . . . . .
C44B C 0.6433(2) 0.6479(6) 0.7843(8) 0.038(3) Uani 1 1 d . . . . .
C45B C 0.6328(3) 0.6873(6) 0.8496(8) 0.041(3) Uani 1 1 d . . . . .
C46B C 0.6098(2) 0.6625(5) 0.8840(8) 0.034(2) Uani 1 1 d . . . . .
C51B C 0.5565(2) 0.6085(5) 0.9745(7) 0.029(2) Uani 1 1 d . . . . .
C52B C 0.5778(2) 0.6196(5) 1.0647(8) 0.034(2) Uani 1 1 d . . . . .
C53B C 0.5722(3) 0.6564(5) 1.1441(7) 0.035(2) Uani 1 1 d . . . . .
C54B C 0.5435(3) 0.6799(5) 1.1372(7) 0.033(2) Uani 1 1 d . . . . .
C55B C 0.5218(2) 0.6689(5) 1.0529(8) 0.032(2) Uani 1 1 d . . . . .
C56B C 0.5282(2) 0.6344(5) 0.9747(7) 0.028(2) Uani 1 1 d . . . . .
C61B C 0.5699(2) 0.4771(5) 0.9252(7) 0.028(2) Uani 1 1 d . . . . .
C62B C 0.5451(2) 0.4369(5) 0.9318(7) 0.031(2) Uani 1 1 d . . . . .
C63B C 0.5460(2) 0.3646(6) 0.9621(8) 0.039(3) Uani 1 1 d . . . . .
C64B C 0.5733(3) 0.3286(6) 0.9907(9) 0.045(3) Uani 1 1 d . . . . .
C65B C 0.5986(3) 0.3687(6) 0.9931(9) 0.044(3) Uani 1 1 d . . . . .
C66B C 0.5963(2) 0.4397(5) 0.9591(8) 0.033(2) Uani 1 1 d . . . . .
C71B C 0.5395(2) 0.5741(5) 0.7790(7) 0.029(2) Uani 1 1 d . . . . .
C72B C 0.5312(2) 0.6444(5) 0.7430(7) 0.030(2) Uani 1 1 d . . . . .
C73B C 0.5096(3) 0.6611(6) 0.6581(8) 0.040(3) Uani 1 1 d . . . . .
C74B C 0.4940(2) 0.6034(6) 0.6044(7) 0.038(3) Uani 1 1 d . . . . .
C75B C 0.5017(2) 0.5335(6) 0.6325(7) 0.034(2) Uani 1 1 d . . . . .
C76B C 0.5240(2) 0.5191(5) 0.7163(7) 0.030(2) Uani 1 1 d . . . . .
F42B F 0.59429(14) 0.4934(3) 0.7517(4) 0.0406(15) Uani 1 1 d . . . . .
F43B F 0.63938(15) 0.5418(4) 0.6860(5) 0.0492(17) Uani 1 1 d . . . . .
F44B F 0.66566(14) 0.6737(4) 0.7488(5) 0.0514(17) Uani 1 1 d . . . . .
F45B F 0.64601(15) 0.7539(3) 0.8827(5) 0.0511(17) Uani 1 1 d . . . . .
F46B F 0.60048(15) 0.7082(3) 0.9461(4) 0.0409(15) Uani 1 1 d . . . . .
F52B F 0.60593(13) 0.5952(3) 1.0761(4) 0.0417(15) Uani 1 1 d . . . . .
F53B F 0.59379(16) 0.6662(3) 1.2278(4) 0.0467(16) Uani 1 1 d . . . . .
F54B F 0.53747(16) 0.7124(3) 1.2164(5) 0.0476(17) Uani 1 1 d . . . . .
F55B F 0.49342(14) 0.6914(3) 1.0469(5) 0.0444(16) Uani 1 1 d . . . . .
F56B F 0.50447(13) 0.6246(3) 0.8954(4) 0.0382(14) Uani 1 1 d . . . . .
F62B F 0.51758(13) 0.4688(3) 0.9073(4) 0.0378(14) Uani 1 1 d . . . . .
F63B F 0.52023(15) 0.3267(3) 0.9561(5) 0.0522(17) Uani 1 1 d . . . . .
F64B F 0.57439(17) 0.2590(4) 1.0201(7) 0.069(2) Uani 1 1 d . . . . .
F65B F 0.62534(16) 0.3352(4) 1.0249(6) 0.063(2) Uani 1 1 d . . . . .
F66B F 0.62287(13) 0.4722(3) 0.9611(5) 0.0420(15) Uani 1 1 d . . . . .
F72B F 0.54517(15) 0.7034(3) 0.7971(4) 0.0417(15) Uani 1 1 d . . . . .
F73B F 0.50340(16) 0.7308(3) 0.6295(5) 0.0496(16) Uani 1 1 d . . . . .
F74B F 0.47205(15) 0.6184(4) 0.5221(5) 0.0551(18) Uani 1 1 d . . . . .
F75B F 0.48669(15) 0.4774(4) 0.5764(4) 0.0478(16) Uani 1 1 d . . . . .
F76B F 0.53005(14) 0.4473(3) 0.7358(4) 0.0384(14) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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
C21 Fe1 C25 40.8(5) . . ?
C21 Fe1 C22 42.2(5) . . ?
C25 Fe1 C22 68.1(5) . . ?
C21 Fe1 C34 160.6(5) . . ?
C25 Fe1 C34 122.2(6) . . ?
C22 Fe1 C34 152.8(5) . . ?
C21 Fe1 C33 158.9(5) . . ?
C25 Fe1 C33 155.6(5) . . ?
C22 Fe1 C33 119.5(6) . . ?
C34 Fe1 C33 40.5(5) . . ?
C21 Fe1 C23 69.4(6) . . ?
C25 Fe1 C23 67.4(6) . . ?
C22 Fe1 C23 39.9(6) . . ?
C34 Fe1 C23 116.8(6) . . ?
C33 Fe1 C23 102.8(6) . . ?
C21 Fe1 C32 127.2(5) . . ?
C25 Fe1 C32 164.2(5) . . ?
C22 Fe1 C32 110.1(5) . . ?
C34 Fe1 C32 67.0(5) . . ?
C33 Fe1 C32 39.6(5) . . ?
C23 Fe1 C32 122.0(5) . . ?
C21 Fe1 C35 128.3(5) . . ?
C25 Fe1 C35 111.3(5) . . ?
C22 Fe1 C35 166.4(5) . . ?
C34 Fe1 C35 39.6(5) . . ?
C33 Fe1 C35 67.0(5) . . ?
C23 Fe1 C35 153.4(6) . . ?
C32 Fe1 C35 66.5(5) . . ?
C21 Fe1 C24 69.1(7) . . ?
C25 Fe1 C24 40.0(6) . . ?
C22 Fe1 C24 67.8(7) . . ?
C34 Fe1 C24 103.0(7) . . ?
C33 Fe1 C24 118.2(6) . . ?
C23 Fe1 C24 40.3(6) . . ?
C32 Fe1 C24 155.2(5) . . ?
C35 Fe1 C24 121.1(6) . . ?
C21 Fe1 C31 113.0(4) . . ?
C25 Fe1 C31 127.3(5) . . ?
C22 Fe1 C31 129.2(5) . . ?
C34 Fe1 C31 67.6(5) . . ?
C33 Fe1 C31 68.1(5) . . ?
C23 Fe1 C31 161.3(5) . . ?
C32 Fe1 C31 40.8(4) . . ?
C35 Fe1 C31 39.6(4) . . ?
C24 Fe1 C31 158.4(6) . . ?
C21 Fe1 B1 38.6(4) . . ?
C25 Fe1 B1 68.1(5) . . ?
C22 Fe1 B1 69.1(5) . . ?
C34 Fe1 B1 137.2(5) . . ?
C33 Fe1 B1 135.9(5) . . ?
C23 Fe1 B1 105.5(6) . . ?
C32 Fe1 B1 96.4(4) . . ?
C35 Fe1 B1 97.8(4) . . ?
C24 Fe1 B1 105.2(6) . . ?
C31 Fe1 B1 74.5(4) . . ?
N12 B2 N2 104.0(8) . . ?
N12 B2 C31 106.0(9) . . ?
N2 B2 C31 107.1(9) . . ?
N12 B2 H2 120(5) . . ?
N2 B2 H2 108(5) . . ?
C31 B2 H2 111(5) . . ?
N1 B1 C21 123.3(11) . . ?
N1 B1 N11 111.5(9) . . ?
C21 B1 N11 125.0(11) . . ?
N1 B1 Fe1 110.5(8) . . ?
C21 B1 Fe1 57.7(7) . . ?
N11 B1 Fe1 108.5(7) . . ?
C3 N2 N1 106.1(9) . . ?
C3 N2 B2 138.6(9) . . ?
N1 N2 B2 115.1(8) . . ?
C5 N1 N2 109.2(9) . . ?
C5 N1 B1 135.6(9) . . ?
N2 N1 B1 115.2(9) . . ?
N1 C5 C4 109.0(11) . . ?
N1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
C5 C4 C3 104.3(10) . . ?
C5 C4 H4 127.9 . . ?
C3 C4 H4 127.9 . . ?
N2 C3 C4 111.4(10) . . ?
N2 C3 H3 124.3 . . ?
C4 C3 H3 124.3 . . ?
C15 N11 N12 108.1(9) . . ?
C15 N11 B1 136.2(10) . . ?
N12 N11 B1 115.5(8) . . ?
C13 N12 N11 107.5(10) . . ?
C13 N12 B2 135.7(10) . . ?
N11 N12 B2 115.7(8) . . ?
N11 C15 C14 108.4(11) . . ?
N11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
C13 C14 C15 104.9(12) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 H14 127.6 . . ?
N12 C13 C14 111.1(13) . . ?
N12 C13 H13 124.4 . . ?
C14 C13 H13 124.4 . . ?
C35 C31 C32 104.1(10) . . ?
C35 C31 B2 129.3(10) . . ?
C32 C31 B2 126.6(10) . . ?
C35 C31 Fe1 68.5(7) . . ?
C32 C31 Fe1 67.9(7) . . ?
B2 C31 Fe1 127.7(7) . . ?
C33 C32 C31 109.6(11) . . ?
C33 C32 Fe1 69.5(8) . . ?
C31 C32 Fe1 71.3(6) . . ?
C33 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
Fe1 C32 H32 125.7 . . ?
C32 C33 C34 107.5(11) . . ?
C32 C33 Fe1 71.0(7) . . ?
C34 C33 Fe1 69.4(8) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
Fe1 C33 H33 125.0 . . ?
C35 C34 C33 108.1(10) . . ?
C35 C34 Fe1 71.4(7) . . ?
C33 C34 Fe1 70.1(8) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe1 C34 H34 124.1 . . ?
C34 C35 C31 110.6(11) . . ?
C34 C35 Fe1 69.0(8) . . ?
C31 C35 Fe1 71.9(7) . . ?
C34 C35 H35 124.7 . . ?
C31 C35 H35 124.7 . . ?
Fe1 C35 H35 126.0 . . ?
C25 C21 C22 105.0(12) . . ?
C25 C21 B1 117.7(11) . . ?
C22 C21 B1 117.4(11) . . ?
C25 C21 Fe1 69.9(9) . . ?
C22 C21 Fe1 70.0(8) . . ?
B1 C21 Fe1 83.8(7) . . ?
C23 C22 C21 108.4(12) . . ?
C23 C22 Fe1 70.8(9) . . ?
C21 C22 Fe1 67.8(7) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe1 C22 H22 127.1 . . ?
C22 C23 C24 108.9(13) . . ?
C22 C23 Fe1 69.3(7) . . ?
C24 C23 Fe1 70.5(8) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
Fe1 C23 H23 126.2 . . ?
C25 C24 C23 106.4(15) . . ?
C25 C24 Fe1 67.8(8) . . ?
C23 C24 Fe1 69.2(8) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
Fe1 C24 H24 127.7 . . ?
C24 C25 C21 111.4(12) . . ?
C24 C25 Fe1 72.2(9) . . ?
C21 C25 Fe1 69.3(7) . . ?
C24 C25 H25 124.3 . . ?
C21 C25 H25 124.3 . . ?
Fe1 C25 H25 125.8 . . ?
C21A Fe1A C22A 42.3(5) . . ?
C21A Fe1A C33A 159.7(5) . . ?
C22A Fe1A C33A 120.5(6) . . ?
C21A Fe1A C23A 68.4(5) . . ?
C22A Fe1A C23A 39.0(6) . . ?
C33A Fe1A C23A 104.6(6) . . ?
C21A Fe1A C34A 158.5(5) . . ?
C22A Fe1A C34A 154.2(6) . . ?
C33A Fe1A C34A 41.7(6) . . ?
C23A Fe1A C34A 118.6(6) . . ?
C21A Fe1A C32A 127.7(5) . . ?
C22A Fe1A C32A 110.9(5) . . ?
C33A Fe1A C32A 39.2(5) . . ?
C23A Fe1A C32A 123.1(6) . . ?
C34A Fe1A C32A 67.7(5) . . ?
C21A Fe1A C25A 41.6(5) . . ?
C22A Fe1A C25A 68.6(5) . . ?
C33A Fe1A C25A 154.7(5) . . ?
C23A Fe1A C25A 66.6(6) . . ?
C34A Fe1A C25A 119.7(5) . . ?
C32A Fe1A C25A 165.0(4) . . ?
C21A Fe1A C24A 68.5(5) . . ?
C22A Fe1A C24A 66.5(7) . . ?
C33A Fe1A C24A 118.8(5) . . ?
C23A Fe1A C24A 39.0(6) . . ?
C34A Fe1A C24A 103.4(6) . . ?
C32A Fe1A C24A 155.0(6) . . ?
C25A Fe1A C24A 39.6(5) . . ?
C21A Fe1A C35A 126.5(5) . . ?
C22A Fe1A C35A 165.4(5) . . ?
C33A Fe1A C35A 67.9(5) . . ?
C23A Fe1A C35A 154.7(7) . . ?
C34A Fe1A C35A 39.8(5) . . ?
C32A Fe1A C35A 67.2(5) . . ?
C25A Fe1A C35A 109.3(6) . . ?
C24A Fe1A C35A 121.7(7) . . ?
C21A Fe1A C31A 112.5(4) . . ?
C22A Fe1A C31A 129.2(5) . . ?
C33A Fe1A C31A 68.0(5) . . ?
C23A Fe1A C31A 161.7(6) . . ?
C34A Fe1A C31A 67.8(5) . . ?
C32A Fe1A C31A 40.9(4) . . ?
C25A Fe1A C31A 127.1(5) . . ?
C24A Fe1A C31A 159.3(6) . . ?
C35A Fe1A C31A 39.8(5) . . ?
C21A Fe1A B1A 37.1(4) . . ?
C22A Fe1A B1A 68.0(5) . . ?
C33A Fe1A B1A 136.9(5) . . ?
C23A Fe1A B1A 103.1(6) . . ?
C34A Fe1A B1A 137.4(6) . . ?
C32A Fe1A B1A 97.8(5) . . ?
C25A Fe1A B1A 67.8(4) . . ?
C24A Fe1A B1A 103.5(5) . . ?
C35A Fe1A B1A 97.7(5) . . ?
C31A Fe1A B1A 75.5(5) . . ?
N12A B2A N2A 105.3(9) . . ?
N12A B2A C31A 106.9(9) . . ?
N2A B2A C31A 105.5(9) . . ?
N12A B2A H2A 109(5) . . ?
N2A B2A H2A 109(5) . . ?
C31A B2A H2A 121(5) . . ?
C21A B1A N1A 126.9(11) . . ?
C21A B1A N11A 124.1(11) . . ?
N1A B1A N11A 108.8(10) . . ?
C21A B1A Fe1A 56.7(6) . . ?
N1A B1A Fe1A 109.8(8) . . ?
N11A B1A Fe1A 111.0(7) . . ?
C3A N2A N1A 108.8(9) . . ?
C3A N2A B2A 135.5(10) . . ?
N1A N2A B2A 115.2(9) . . ?
N2A N1A C5A 106.8(8) . . ?
N2A N1A B1A 117.3(9) . . ?
C5A N1A B1A 134.5(10) . . ?
N1A C5A C4A 109.2(10) . . ?
N1A C5A H5A 125.4 . . ?
C4A C5A H5A 125.4 . . ?
C3A C4A C5A 105.0(10) . . ?
C3A C4A H4A 127.5 . . ?
C5A C4A H4A 127.5 . . ?
N2A C3A C4A 110.1(10) . . ?
N2A C3A H3A 125.0 . . ?
C4A C3A H3A 125.0 . . ?
C13A N12A N11A 106.6(9) . . ?
C13A N12A B2A 136.1(10) . . ?
N11A N12A B2A 117.0(9) . . ?
C15A N11A N12A 108.1(9) . . ?
C15A N11A B1A 138.5(10) . . ?
N12A N11A B1A 113.2(8) . . ?
C14A C15A N11A 109.1(10) . . ?
C14A C15A H15A 125.5 . . ?
N11A C15A H15A 125.5 . . ?
C15A C14A C13A 106.9(11) . . ?
C15A C14A H14A 126.6 . . ?
C13A C14A H14A 126.6 . . ?
N12A C13A C14A 109.2(11) . . ?
N12A C13A H13A 125.4 . . ?
C14A C13A H13A 125.4 . . ?
C35A C31A C32A 105.1(11) . . ?
C35A C31A B2A 128.6(10) . . ?
C32A C31A B2A 126.3(10) . . ?
C35A C31A Fe1A 68.8(7) . . ?
C32A C31A Fe1A 67.8(6) . . ?
B2A C31A Fe1A 126.7(8) . . ?
C33A C32A C31A 110.1(12) . . ?
C33A C32A Fe1A 69.9(7) . . ?
C31A C32A Fe1A 71.3(6) . . ?
C33A C32A H32A 124.9 . . ?
C31A C32A H32A 124.9 . . ?
Fe1A C32A H32A 125.4 . . ?
C32A C33A C34A 107.7(12) . . ?
C32A C33A Fe1A 70.9(7) . . ?
C34A C33A Fe1A 69.4(7) . . ?
C32A C33A H33A 126.1 . . ?
C34A C33A H33A 126.1 . . ?
Fe1A C33A H33A 125.1 . . ?
C35A C34A C33A 106.9(12) . . ?
C35A C34A Fe1A 70.8(7) . . ?
C33A C34A Fe1A 68.9(7) . . ?
C35A C34A H34A 126.6 . . ?
C33A C34A H34A 126.6 . . ?
Fe1A C34A H34A 125.3 . . ?
C34A C35A C31A 110.2(12) . . ?
C34A C35A Fe1A 69.4(8) . . ?
C31A C35A Fe1A 71.4(7) . . ?
C34A C35A H35A 124.9 . . ?
C31A C35A H35A 124.9 . . ?
Fe1A C35A H35A 126.0 . . ?
C25A C21A B1A 119.7(11) . . ?
C25A C21A C22A 105.4(11) . . ?
B1A C21A C22A 118.4(11) . . ?
C25A C21A Fe1A 71.3(6) . . ?
B1A C21A Fe1A 86.2(7) . . ?
C22A C21A Fe1A 70.2(7) . . ?
C23A C22A C21A 107.5(13) . . ?
C23A C22A Fe1A 70.9(9) . . ?
C21A C22A Fe1A 67.6(7) . . ?
C23A C22A H22A 126.2 . . ?
C21A C22A H22A 126.2 . . ?
Fe1A C22A H22A 126.9 . . ?
C22A C23A C24A 110.8(13) . . ?
C22A C23A Fe1A 70.2(8) . . ?
C24A C23A Fe1A 71.3(9) . . ?
C22A C23A H23A 124.6 . . ?
C24A C23A H23A 124.6 . . ?
Fe1A C23A H23A 125.5 . . ?
C23A C24A C25A 108.9(14) . . ?
C23A C24A Fe1A 69.8(8) . . ?
C25A C24A Fe1A 69.9(7) . . ?
C23A C24A H24A 125.6 . . ?
C25A C24A H24A 125.6 . . ?
Fe1A C24A H24A 126.3 . . ?
C24A C25A C21A 107.3(13) . . ?
C24A C25A Fe1A 70.4(7) . . ?
C21A C25A Fe1A 67.1(6) . . ?
C24A C25A H25A 126.3 . . ?
C21A C25A H25A 126.3 . . ?
Fe1A C25A H25A 127.7 . . ?
C22B Fe1B C21B 42.4(5) . . ?
C22B Fe1B C25B 69.1(5) . . ?
C21B Fe1B C25B 42.2(4) . . ?
C22B Fe1B C35B 164.9(5) . . ?
C21B Fe1B C35B 126.8(5) . . ?
C25B Fe1B C35B 110.3(5) . . ?
C22B Fe1B C34B 153.9(6) . . ?
C21B Fe1B C34B 158.8(5) . . ?
C25B Fe1B C34B 119.4(5) . . ?
C35B Fe1B C34B 40.3(5) . . ?
C22B Fe1B C23B 40.1(5) . . ?
C21B Fe1B C23B 69.9(5) . . ?
C25B Fe1B C23B 67.7(5) . . ?
C35B Fe1B C23B 154.6(5) . . ?
C34B Fe1B C23B 116.9(6) . . ?
C22B Fe1B C24B 67.1(5) . . ?
C21B Fe1B C24B 69.0(5) . . ?
C25B Fe1B C24B 39.5(5) . . ?
C35B Fe1B C24B 122.7(5) . . ?
C34B Fe1B C24B 102.8(5) . . ?
C23B Fe1B C24B 39.5(5) . . ?
C22B Fe1B C32B 109.5(5) . . ?
C21B Fe1B C32B 128.0(4) . . ?
C25B Fe1B C32B 166.9(4) . . ?
C35B Fe1B C32B 67.5(5) . . ?
C34B Fe1B C32B 67.9(5) . . ?
C23B Fe1B C32B 120.2(5) . . ?
C24B Fe1B C32B 152.9(5) . . ?
C22B Fe1B C31B 128.0(5) . . ?
C21B Fe1B C31B 113.1(4) . . ?
C25B Fe1B C31B 129.2(4) . . ?
C35B Fe1B C31B 40.1(4) . . ?
C34B Fe1B C31B 68.2(5) . . ?
C23B Fe1B C31B 159.2(5) . . ?
C24B Fe1B C31B 161.1(4) . . ?
C32B Fe1B C31B 40.8(4) . . ?
C22B Fe1B C33B 120.7(5) . . ?
C21B Fe1B C33B 160.8(5) . . ?
C25B Fe1B C33B 152.5(5) . . ?
C35B Fe1B C33B 67.2(5) . . ?
C34B Fe1B C33B 40.4(5) . . ?
C23B Fe1B C33B 102.4(6) . . ?
C24B Fe1B C33B 116.8(5) . . ?
C32B Fe1B C33B 39.8(4) . . ?
C31B Fe1B C33B 67.8(4) . . ?
C22B Fe1B B1B 68.4(5) . . ?
C21B Fe1B B1B 38.0(4) . . ?
C25B Fe1B B1B 69.4(5) . . ?
C35B Fe1B B1B 97.0(5) . . ?
C34B Fe1B B1B 137.2(5) . . ?
C23B Fe1B B1B 105.2(5) . . ?
C24B Fe1B B1B 105.0(5) . . ?
C32B Fe1B B1B 97.8(4) . . ?
C31B Fe1B B1B 75.1(4) . . ?
C33B Fe1B B1B 137.5(5) . . ?
N2B B2B N12B 104.0(9) . . ?
N2B B2B C31B 105.9(9) . . ?
N12B B2B C31B 106.9(9) . . ?
N2B B2B H2B 111(4) . . ?
N12B B2B H2B 114(4) . . ?
C31B B2B H2B 115(4) . . ?
C21B B1B N11B 125.1(11) . . ?
C21B B1B N1B 124.4(11) . . ?
N11B B1B N1B 110.2(10) . . ?
C21B B1B Fe1B 57.9(6) . . ?
N11B B1B Fe1B 110.9(8) . . ?
N1B B1B Fe1B 109.1(7) . . ?
C3B N2B N1B 106.6(9) . . ?
C3B N2B B2B 135.7(10) . . ?
N1B N2B B2B 116.8(9) . . ?
C5B N1B N2B 110.5(10) . . ?
C5B N1B B1B 136.1(11) . . ?
N2B N1B B1B 113.4(9) . . ?
N1B C5B C4B 109.2(12) . . ?
N1B C5B H5B 125.4 . . ?
C4B C5B H5B 125.4 . . ?
C5B C4B C3B 105.1(12) . . ?
C5B C4B H4B 127.5 . . ?
C3B C4B H4B 127.5 . . ?
N2B C3B C4B 108.4(12) . . ?
N2B C3B H3B 125.8 . . ?
C4B C3B H3B 125.8 . . ?
C13B N12B N11B 107.5(9) . . ?
C13B N12B B2B 135.8(10) . . ?
N11B N12B B2B 116.4(9) . . ?
N12B N11B C15B 109.0(10) . . ?
N12B N11B B1B 115.5(9) . . ?
C15B N11B B1B 135.2(10) . . ?
N11B C15B C14B 106.7(12) . . ?
N11B C15B H15B 126.7 . . ?
C14B C15B H15B 126.7 . . ?
C13B C14B C15B 105.8(12) . . ?
C13B C14B H14B 127.1 . . ?
C15B C14B H14B 127.1 . . ?
N12B C13B C14B 111.0(12) . . ?
N12B C13B H13B 124.5 . . ?
C14B C13B H13B 124.5 . . ?
C35B C31B C32B 106.2(10) . . ?
C35B C31B B2B 128.1(10) . . ?
C32B C31B B2B 125.6(10) . . ?
C35B C31B Fe1B 68.9(6) . . ?
C32B C31B Fe1B 69.3(6) . . ?
B2B C31B Fe1B 127.6(7) . . ?
C33B C32B C31B 108.4(10) . . ?
C33B C32B Fe1B 70.7(7) . . ?
C31B C32B Fe1B 69.9(6) . . ?
C33B C32B H32B 125.8 . . ?
C31B C32B H32B 125.8 . . ?
Fe1B C32B H32B 125.2 . . ?
C32B C33B C34B 108.0(10) . . ?
C32B C33B Fe1B 69.4(7) . . ?
C34B C33B Fe1B 68.6(7) . . ?
C32B C33B H33B 126.0 . . ?
C34B C33B H33B 126.0 . . ?
Fe1B C33B H33B 127.5 . . ?
C35B C34B C33B 107.3(10) . . ?
C35B C34B Fe1B 69.7(7) . . ?
C33B C34B Fe1B 71.0(7) . . ?
C35B C34B H34B 126.4 . . ?
C33B C34B H34B 126.4 . . ?
Fe1B C34B H34B 124.5 . . ?
C34B C35B C31B 109.9(10) . . ?
C34B C35B Fe1B 70.0(7) . . ?
C31B C35B Fe1B 71.0(6) . . ?
C34B C35B H35B 125.0 . . ?
C31B C35B H35B 125.0 . . ?
Fe1B C35B H35B 125.5 . . ?
C22B C21B C25B 103.8(11) . . ?
C22B C21B B1B 116.0(10) . . ?
C25B C21B B1B 119.3(10) . . ?
C22B C21B Fe1B 68.5(7) . . ?
C25B C21B Fe1B 69.7(7) . . ?
B1B C21B Fe1B 84.1(6) . . ?
C23B C22B C21B 110.1(10) . . ?
C23B C22B Fe1B 72.4(7) . . ?
C21B C22B Fe1B 69.0(6) . . ?
C23B C22B H22B 124.9 . . ?
C21B C22B H22B 124.9 . . ?
Fe1B C22B H22B 125.2 . . ?
C22B C23B C24B 107.2(12) . . ?
C22B C23B Fe1B 67.5(6) . . ?
C24B C23B Fe1B 70.3(7) . . ?
C22B C23B H23B 126.4 . . ?
C24B C23B H23B 126.4 . . ?
Fe1B C23B H23B 127.4 . . ?
C25B C24B C23B 110.0(12) . . ?
C25B C24B Fe1B 68.8(7) . . ?
C23B C24B Fe1B 70.2(7) . . ?
C25B C24B H24B 125.0 . . ?
C23B C24B H24B 125.0 . . ?
Fe1B C24B H24B 127.7 . . ?
C24B C25B C21B 108.9(11) . . ?
C24B C25B Fe1B 71.7(8) . . ?
C21B C25B Fe1B 68.2(6) . . ?
C24B C25B H25B 125.6 . . ?
C21B C25B H25B 125.6 . . ?
Fe1B C25B H25B 126.2 . . ?
C41 B3 C71 111.5(9) . . ?
C41 B3 C61 114.3(8) . . ?
C71 B3 C61 101.0(8) . . ?
C41 B3 C51 103.9(8) . . ?
C71 B3 C51 113.3(8) . . ?
C61 B3 C51 113.3(9) . . ?
C42 C41 C46 112.0(9) . . ?
C42 C41 B3 127.7(9) . . ?
C46 C41 B3 120.1(9) . . ?
F42 C42 C43 114.1(10) . . ?
F42 C42 C41 120.5(9) . . ?
C43 C42 C41 125.4(10) . . ?
F43 C43 C44 120.1(10) . . ?
F43 C43 C42 119.6(10) . . ?
C44 C43 C42 120.3(11) . . ?
F44 C44 C43 122.1(11) . . ?
F44 C44 C45 118.9(11) . . ?
C43 C44 C45 118.9(10) . . ?
F45 C45 C44 120.5(9) . . ?
F45 C45 C46 120.4(11) . . ?
C44 C45 C46 119.1(10) . . ?
F46 C46 C41 119.6(9) . . ?
F46 C46 C45 116.2(9) . . ?
C41 C46 C45 124.2(10) . . ?
C52 C51 C56 112.8(9) . . ?
C52 C51 B3 120.9(9) . . ?
C56 C51 B3 126.2(9) . . ?
C53 C52 F52 116.3(9) . . ?
C53 C52 C51 125.3(10) . . ?
F52 C52 C51 118.4(9) . . ?
C52 C53 F53 121.7(11) . . ?
C52 C53 C54 119.5(10) . . ?
F53 C53 C54 118.8(10) . . ?
F54 C54 C55 119.2(11) . . ?
F54 C54 C53 121.3(11) . . ?
C55 C54 C53 119.5(10) . . ?
F55 C55 C54 121.3(10) . . ?
F55 C55 C56 120.9(11) . . ?
C54 C55 C56 117.7(12) . . ?
F56 C56 C51 121.8(9) . . ?
F56 C56 C55 113.2(10) . . ?
C51 C56 C55 125.0(10) . . ?
C62 C61 C66 112.8(9) . . ?
C62 C61 B3 118.4(9) . . ?
C66 C61 B3 128.5(10) . . ?
F62 C62 C63 115.1(10) . . ?
F62 C62 C61 120.0(9) . . ?
C63 C62 C61 125.0(10) . . ?
F63 C63 C62 121.1(10) . . ?
F63 C63 C64 120.3(10) . . ?
C62 C63 C64 118.6(11) . . ?
C65 C64 F64 121.3(11) . . ?
C65 C64 C63 118.9(11) . . ?
F64 C64 C63 119.7(12) . . ?
C64 C65 F65 119.8(11) . . ?
C64 C65 C66 121.0(10) . . ?
F65 C65 C66 119.3(11) . . ?
F66 C66 C65 116.0(9) . . ?
F66 C66 C61 120.4(9) . . ?
C65 C66 C61 123.7(10) . . ?
C72 C71 C76 111.5(9) . . ?
C72 C71 B3 129.0(9) . . ?
C76 C71 B3 119.3(9) . . ?
F72 C72 C71 121.1(9) . . ?
F72 C72 C73 115.3(8) . . ?
C71 C72 C73 123.6(9) . . ?
F73 C73 C74 119.8(9) . . ?
F73 C73 C72 119.8(9) . . ?
C74 C73 C72 120.4(9) . . ?
F74 C74 C73 119.6(9) . . ?
F74 C74 C75 121.9(9) . . ?
C73 C74 C75 118.5(9) . . ?
F75 C75 C76 122.6(9) . . ?
F75 C75 C74 118.9(9) . . ?
C76 C75 C74 118.4(9) . . ?
C75 C76 F76 114.6(9) . . ?
C75 C76 C71 127.5(10) . . ?
F76 C76 C71 117.9(9) . . ?
C61A B3A C71A 103.3(8) . . ?
C61A B3A C41A 113.2(8) . . ?
C71A B3A C41A 112.9(9) . . ?
C61A B3A C51A 112.5(9) . . ?
C71A B3A C51A 114.5(8) . . ?
C41A B3A C51A 100.8(8) . . ?
C42A C41A C46A 111.3(9) . . ?
C42A C41A B3A 120.9(9) . . ?
C46A C41A B3A 127.7(9) . . ?
F42A C42A C43A 115.4(9) . . ?
F42A C42A C41A 118.8(8) . . ?
C43A C42A C41A 125.8(9) . . ?
F43A C43A C42A 121.1(10) . . ?
F43A C43A C44A 119.2(9) . . ?
C42A C43A C44A 119.7(10) . . ?
F44A C44A C45A 122.2(10) . . ?
F44A C44A C43A 120.6(10) . . ?
C45A C44A C43A 117.1(10) . . ?
C44A C45A C46A 121.6(10) . . ?
C44A C45A F45A 118.5(9) . . ?
C46A C45A F45A 119.8(10) . . ?
C45A C46A F46A 115.8(9) . . ?
C45A C46A C41A 124.2(10) . . ?
F46A C46A C41A 119.9(9) . . ?
C52A C51A C56A 112.6(9) . . ?
C52A C51A B3A 126.5(9) . . ?
C56A C51A B3A 120.6(9) . . ?
F52A C52A C53A 114.1(10) . . ?
F52A C52A C51A 121.3(9) . . ?
C53A C52A C51A 124.6(10) . . ?
F53A C53A C54A 120.5(9) . . ?
F53A C53A C52A 120.8(10) . . ?
C54A C53A C52A 118.7(10) . . ?
F54A C54A C55A 121.7(10) . . ?
F54A C54A C53A 119.1(10) . . ?
C55A C54A C53A 119.3(10) . . ?
F55A C55A C54A 118.6(10) . . ?
F55A C55A C56A 121.1(10) . . ?
C54A C55A C56A 120.2(10) . . ?
F56A C56A C55A 117.2(10) . . ?
F56A C56A C51A 118.4(9) . . ?
C55A C56A C51A 124.4(10) . . ?
C62A C61A C66A 112.0(10) . . ?
C62A C61A B3A 129.7(9) . . ?
C66A C61A B3A 118.2(9) . . ?
C61A C62A F62A 119.8(10) . . ?
C61A C62A C63A 125.9(10) . . ?
F62A C62A C63A 114.2(9) . . ?
F63A C63A C62A 121.4(10) . . ?
F63A C63A C64A 120.1(10) . . ?
C62A C63A C64A 118.6(10) . . ?
C65A C64A F64A 121.5(11) . . ?
C65A C64A C63A 119.1(10) . . ?
F64A C64A C63A 119.3(11) . . ?
C64A C65A F65A 119.5(10) . . ?
C64A C65A C66A 120.2(10) . . ?
F65A C65A C66A 120.2(10) . . ?
F66A C66A C65A 116.8(10) . . ?
F66A C66A C61A 119.1(9) . . ?
C65A C66A C61A 124.0(10) . . ?
C76A C71A C72A 113.7(10) . . ?
C76A C71A B3A 119.7(9) . . ?
C72A C71A B3A 126.2(9) . . ?
F72A C72A C73A 115.1(9) . . ?
F72A C72A C71A 121.5(9) . . ?
C73A C72A C71A 123.4(10) . . ?
F73A C73A C74A 119.4(10) . . ?
F73A C73A C72A 120.5(10) . . ?
C74A C73A C72A 120.0(10) . . ?
F74A C74A C73A 121.2(10) . . ?
F74A C74A C75A 119.2(11) . . ?
C73A C74A C75A 119.6(9) . . ?
F75A C75A C76A 121.4(10) . . ?
F75A C75A C74A 120.9(10) . . ?
C76A C75A C74A 117.7(10) . . ?
C71A C76A F76A 119.3(9) . . ?
C71A C76A C75A 125.5(10) . . ?
F76A C76A C75A 115.2(9) . . ?
C71B B3B C41B 101.2(8) . . ?
C71B B3B C51B 111.4(8) . . ?
C41B B3B C51B 113.7(8) . . ?
C71B B3B C61B 114.7(8) . . ?
C41B B3B C61B 112.7(8) . . ?
C51B B3B C61B 103.5(8) . . ?
C46B C41B C42B 111.9(9) . . ?
C46B C41B B3B 128.5(9) . . ?
C42B C41B B3B 119.1(8) . . ?
F42B C42B C43B 116.0(9) . . ?
F42B C42B C41B 119.1(9) . . ?
C43B C42B C41B 125.0(9) . . ?
C42B C43B F43B 121.1(10) . . ?
C42B C43B C44B 120.0(10) . . ?
F43B C43B C44B 118.9(10) . . ?
F44B C44B C45B 121.5(10) . . ?
F44B C44B C43B 121.0(10) . . ?
C45B C44B C43B 117.4(10) . . ?
C44B C45B C46B 121.9(10) . . ?
C44B C45B F45B 119.0(10) . . ?
C46B C45B F45B 119.1(10) . . ?
F46B C46B C45B 116.5(9) . . ?
F46B C46B C41B 119.7(9) . . ?
C45B C46B C41B 123.8(10) . . ?
C52B C51B C56B 112.2(9) . . ?
C52B C51B B3B 120.9(9) . . ?
C56B C51B B3B 126.7(9) . . ?
F52B C52B C53B 116.8(9) . . ?
F52B C52B C51B 118.7(9) . . ?
C53B C52B C51B 124.5(10) . . ?
F53B C53B C54B 119.9(9) . . ?
F53B C53B C52B 121.3(10) . . ?
C54B C53B C52B 118.8(10) . . ?
C55B C54B F54B 121.6(10) . . ?
C55B C54B C53B 119.3(9) . . ?
F54B C54B C53B 119.1(10) . . ?
C54B C55B F55B 119.0(9) . . ?
C54B C55B C56B 120.6(10) . . ?
F55B C55B C56B 120.4(9) . . ?
F56B C56B C55B 115.0(9) . . ?
F56B C56B C51B 120.5(8) . . ?
C55B C56B C51B 124.5(9) . . ?
C66B C61B C62B 113.1(9) . . ?
C66B C61B B3B 127.3(9) . . ?
C62B C61B B3B 119.5(8) . . ?
F62B C62B C63B 115.8(9) . . ?
F62B C62B C61B 119.7(8) . . ?
C63B C62B C61B 124.5(9) . . ?
F63B C63B C62B 120.6(10) . . ?
F63B C63B C64B 119.8(9) . . ?
C62B C63B C64B 119.4(10) . . ?
F64B C64B C65B 122.5(10) . . ?
F64B C64B C63B 119.8(10) . . ?
C65B C64B C63B 117.6(10) . . ?
F65B C65B C66B 121.3(10) . . ?
F65B C65B C64B 118.2(10) . . ?
C66B C65B C64B 120.4(10) . . ?
F66B C66B C61B 120.7(9) . . ?
F66B C66B C65B 114.7(9) . . ?
C61B C66B C65B 124.6(10) . . ?
C72B C71B C76B 112.6(9) . . ?
C72B C71B B3B 119.9(8) . . ?
C76B C71B B3B 127.5(9) . . ?
F72B C72B C73B 115.9(9) . . ?
F72B C72B C71B 118.3(9) . . ?
C73B C72B C71B 125.8(9) . . ?
F73B C73B C72B 121.2(10) . . ?
F73B C73B C74B 121.2(10) . . ?
C72B C73B C74B 117.6(10) . . ?
F74B C74B C75B 121.4(10) . . ?
F74B C74B C73B 118.7(10) . . ?
C75B C74B C73B 119.9(9) . . ?
C74B C75B F75B 118.9(9) . . ?
C74B C75B C76B 120.7(9) . . ?
F75B C75B C76B 120.4(9) . . ?
F76B C76B C75B 115.4(9) . . ?
F76B C76B C71B 121.3(9) . . ?
C75B C76B C71B 123.2(9) . . ?
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 C21 2.016(13) . ?
Fe1 C25 2.024(14) . ?
Fe1 C22 2.045(14) . ?
Fe1 C34 2.047(14) . ?
Fe1 C33 2.057(13) . ?
Fe1 C23 2.065(13) . ?
Fe1 C32 2.077(12) . ?
Fe1 C35 2.078(13) . ?
Fe1 C24 2.082(14) . ?
Fe1 C31 2.123(11) . ?
Fe1 B1 2.372(13) . ?
B2 N12 1.551(15) . ?
B2 N2 1.557(14) . ?
B2 C31 1.600(17) . ?
B2 H2 1.10(10) . ?
B1 N1 1.481(15) . ?
B1 C21 1.487(17) . ?
B1 N11 1.492(15) . ?
N2 C3 1.320(13) . ?
N2 N1 1.374(11) . ?
N1 C5 1.331(15) . ?
C5 C4 1.377(17) . ?
C5 H5 0.9500 . ?
C4 C3 1.381(16) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
N11 C15 1.346(14) . ?
N11 N12 1.347(12) . ?
N12 C13 1.320(14) . ?
C15 C14 1.382(18) . ?
C15 H15 0.9500 . ?
C14 C13 1.346(19) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C31 C35 1.423(16) . ?
C31 C32 1.466(16) . ?
C32 C33 1.400(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C21 C25 1.409(19) . ?
C21 C22 1.463(17) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
Fe1A C21A 2.003(11) . ?
Fe1A C22A 2.038(13) . ?
Fe1A C33A 2.046(12) . ?
Fe1A C23A 2.047(15) . ?
Fe1A C34A 2.053(13) . ?
Fe1A C32A 2.058(11) . ?
Fe1A C25A 2.060(11) . ?
Fe1A C24A 2.066(13) . ?
Fe1A C35A 2.072(13) . ?
Fe1A C31A 2.106(10) . ?
Fe1A B1A 2.391(13) . ?
B2A N12A 1.544(15) . ?
B2A N2A 1.552(15) . ?
B2A C31A 1.636(18) . ?
B2A H2A 1.20(11) . ?
B1A C21A 1.445(17) . ?
B1A N1A 1.482(15) . ?
B1A N11A 1.527(16) . ?
N2A C3A 1.318(14) . ?
N2A N1A 1.335(12) . ?
N1A C5A 1.355(14) . ?
C5A C4A 1.359(16) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.354(17) . ?
C4A H4A 0.9500 . ?
C3A H3A 0.9500 . ?
N12A C13A 1.347(14) . ?
N12A N11A 1.375(12) . ?
N11A C15A 1.363(14) . ?
C15A C14A 1.335(18) . ?
C15A H15A 0.9500 . ?
C14A C13A 1.385(17) . ?
C14A H14A 0.9500 . ?
C13A H13A 0.9500 . ?
C31A C35A 1.423(17) . ?
C31A C32A 1.456(16) . ?
C32A C33A 1.375(18) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.46(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.404(19) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C21A C25A 1.444(17) . ?
C21A C22A 1.458(17) . ?
C22A C23A 1.36(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.37(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.399(19) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
Fe1B C22B 2.009(12) . ?
Fe1B C21B 2.015(11) . ?
Fe1B C25B 2.036(12) . ?
Fe1B C35B 2.057(12) . ?
Fe1B C34B 2.061(12) . ?
Fe1B C23B 2.072(11) . ?
Fe1B C24B 2.073(12) . ?
Fe1B C32B 2.076(12) . ?
Fe1B C31B 2.085(11) . ?
Fe1B C33B 2.093(12) . ?
Fe1B B1B 2.367(13) . ?
B2B N2B 1.532(15) . ?
B2B N12B 1.547(16) . ?
B2B C31B 1.625(16) . ?
B2B H2B 1.15(8) . ?
B1B C21B 1.465(17) . ?
B1B N11B 1.470(16) . ?
B1B N1B 1.537(16) . ?
N2B C3B 1.352(15) . ?
N2B N1B 1.359(13) . ?
N1B C5B 1.329(17) . ?
C5B C4B 1.362(19) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.426(18) . ?
C4B H4B 0.9500 . ?
C3B H3B 0.9500 . ?
N12B C13B 1.306(16) . ?
N12B N11B 1.342(13) . ?
N11B C15B 1.359(15) . ?
C15B C14B 1.375(18) . ?
C15B H15B 0.9500 . ?
C14B C13B 1.354(19) . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
C31B C35B 1.419(15) . ?
C31B C32B 1.450(15) . ?
C32B C33B 1.420(16) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.433(18) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.419(17) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C21B C22B 1.456(17) . ?
C21B C25B 1.457(15) . ?
C22B C23B 1.401(19) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.402(17) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.391(18) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
B3 C41 1.636(16) . ?
B3 C71 1.645(15) . ?
B3 C61 1.648(16) . ?
B3 C51 1.654(14) . ?
C41 C42 1.377(15) . ?
C41 C46 1.398(14) . ?
C42 F42 1.365(12) . ?
C42 C43 1.373(15) . ?
C43 F43 1.346(12) . ?
C43 C44 1.357(16) . ?
C44 F44 1.332(12) . ?
C44 C45 1.358(16) . ?
C45 F45 1.340(12) . ?
C45 C46 1.410(15) . ?
C46 F46 1.343(12) . ?
C51 C52 1.379(14) . ?
C51 C56 1.388(14) . ?
C52 C53 1.347(15) . ?
C52 F52 1.362(12) . ?
C53 F53 1.349(12) . ?
C53 C54 1.386(17) . ?
C54 F54 1.357(12) . ?
C54 C55 1.373(17) . ?
C55 F55 1.330(14) . ?
C55 C56 1.392(15) . ?
C56 F56 1.363(12) . ?
C61 C62 1.384(15) . ?
C61 C66 1.389(14) . ?
C62 F62 1.345(11) . ?
C62 C63 1.374(15) . ?
C63 F63 1.349(13) . ?
C63 C64 1.391(17) . ?
C64 C65 1.331(17) . ?
C64 F64 1.349(13) . ?
C65 F65 1.352(12) . ?
C65 C66 1.380(15) . ?
C66 F66 1.355(12) . ?
C71 C72 1.389(14) . ?
C71 C76 1.396(14) . ?
C72 F72 1.343(11) . ?
C72 C73 1.400(14) . ?
C73 F73 1.352(11) . ?
C73 C74 1.369(15) . ?
C74 F74 1.351(11) . ?
C74 C75 1.381(15) . ?
C75 F75 1.340(11) . ?
C75 C76 1.353(14) . ?
C76 F76 1.370(11) . ?
B3A C61A 1.626(16) . ?
B3A C71A 1.650(15) . ?
B3A C41A 1.653(15) . ?
B3A C51A 1.666(15) . ?
C41A C42A 1.383(14) . ?
C41A C46A 1.406(15) . ?
C42A F42A 1.367(11) . ?
C42A C43A 1.370(14) . ?
C43A F43A 1.343(12) . ?
C43A C44A 1.381(16) . ?
C44A F44A 1.331(12) . ?
C44A C45A 1.357(15) . ?
C45A C46A 1.364(14) . ?
C45A F45A 1.372(12) . ?
C46A F46A 1.365(12) . ?
C51A C52A 1.384(15) . ?
C51A C56A 1.394(14) . ?
C52A F52A 1.358(12) . ?
C52A C53A 1.380(15) . ?
C53A F53A 1.351(12) . ?
C53A C54A 1.375(16) . ?
C54A F54A 1.351(12) . ?
C54A C55A 1.353(16) . ?
C55A F55A 1.348(13) . ?
C55A C56A 1.359(15) . ?
C56A F56A 1.359(12) . ?
C61A C62A 1.363(15) . ?
C61A C66A 1.413(15) . ?
C62A F62A 1.369(11) . ?
C62A C63A 1.371(16) . ?
C63A F63A 1.352(12) . ?
C63A C64A 1.381(16) . ?
C64A C65A 1.346(16) . ?
C64A F64A 1.352(13) . ?
C65A F65A 1.354(12) . ?
C65A C66A 1.366(15) . ?
C66A F66A 1.345(12) . ?
C71A C76A 1.370(14) . ?
C71A C72A 1.386(14) . ?
C72A F72A 1.343(12) . ?
C72A C73A 1.382(15) . ?
C73A F73A 1.335(12) . ?
C73A C74A 1.359(16) . ?
C74A F74A 1.345(12) . ?
C74A C75A 1.388(16) . ?
C75A F75A 1.337(12) . ?
C75A C76A 1.384(15) . ?
C76A F76A 1.372(12) . ?
B3B C71B 1.646(15) . ?
B3B C41B 1.653(15) . ?
B3B C51B 1.656(14) . ?
B3B C61B 1.661(15) . ?
C41B C46B 1.383(14) . ?
C41B C42B 1.406(14) . ?
C42B F42B 1.347(11) . ?
C42B C43B 1.362(15) . ?
C43B F43B 1.364(12) . ?
C43B C44B 1.366(15) . ?
C44B F44B 1.351(12) . ?
C44B C45B 1.358(16) . ?
C45B C46B 1.364(16) . ?
C45B F45B 1.376(12) . ?
C46B F46B 1.360(11) . ?
C51B C52B 1.394(14) . ?
C51B C56B 1.395(14) . ?
C52B F52B 1.345(12) . ?
C52B C53B 1.389(15) . ?
C53B F53B 1.334(12) . ?
C53B C54B 1.377(15) . ?
C54B C55B 1.343(15) . ?
C54B F54B 1.358(11) . ?
C55B F55B 1.359(12) . ?
C55B C56B 1.370(14) . ?
C56B F56B 1.350(11) . ?
C61B C66B 1.367(14) . ?
C61B C62B 1.385(14) . ?
C62B F62B 1.356(11) . ?
C62B C63B 1.377(14) . ?
C63B F63B 1.362(12) . ?
C63B C64B 1.379(16) . ?
C64B F64B 1.326(12) . ?
C64B C65B 1.372(16) . ?
C65B F65B 1.343(13) . ?
C65B C66B 1.369(15) . ?
C66B F66B 1.360(12) . ?
C71B C72B 1.388(14) . ?
C71B C76B 1.396(13) . ?
C72B F72B 1.369(11) . ?
C72B C73B 1.370(15) . ?
C73B F73B 1.335(12) . ?
C73B C74B 1.375(16) . ?
C74B F74B 1.346(12) . ?
C74B C75B 1.348(15) . ?
C75B F75B 1.357(11) . ?
C75B C76B 1.366(14) . ?
C76B F76B 1.345(11) . ?
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
N12 B2 N2 C3 134.7(12) . . . . ?
C31 B2 N2 C3 -113.3(13) . . . . ?
N12 B2 N2 N1 -52.2(11) . . . . ?
C31 B2 N2 N1 59.8(11) . . . . ?
C3 N2 N1 C5 -1.8(11) . . . . ?
B2 N2 N1 C5 -177.1(9) . . . . ?
C3 N2 N1 B1 180.0(9) . . . . ?
B2 N2 N1 B1 4.8(13) . . . . ?
C21 B1 N1 C5 43(2) . . . . ?
N11 B1 N1 C5 -131.8(13) . . . . ?
Fe1 B1 N1 C5 107.5(13) . . . . ?
C21 B1 N1 N2 -139.0(11) . . . . ?
N11 B1 N1 N2 45.8(13) . . . . ?
Fe1 B1 N1 N2 -75.0(10) . . . . ?
N2 N1 C5 C4 1.7(13) . . . . ?
B1 N1 C5 C4 179.3(12) . . . . ?
N1 C5 C4 C3 -0.8(13) . . . . ?
N1 N2 C3 C4 1.3(12) . . . . ?
B2 N2 C3 C4 174.8(11) . . . . ?
C5 C4 C3 N2 -0.3(13) . . . . ?
N1 B1 N11 C15 140.8(12) . . . . ?
C21 B1 N11 C15 -34(2) . . . . ?
Fe1 B1 N11 C15 -97.3(13) . . . . ?
N1 B1 N11 N12 -45.0(13) . . . . ?
C21 B1 N11 N12 139.9(11) . . . . ?
Fe1 B1 N11 N12 76.9(9) . . . . ?
C15 N11 N12 C13 -1.4(12) . . . . ?
B1 N11 N12 C13 -177.1(9) . . . . ?
C15 N11 N12 B2 169.0(9) . . . . ?
B1 N11 N12 B2 -6.8(13) . . . . ?
N2 B2 N12 C13 -139.7(12) . . . . ?
C31 B2 N12 C13 107.5(13) . . . . ?
N2 B2 N12 N11 53.6(11) . . . . ?
C31 B2 N12 N11 -59.2(11) . . . . ?
N12 N11 C15 C14 0.5(13) . . . . ?
B1 N11 C15 C14 175.0(12) . . . . ?
N11 C15 C14 C13 0.5(14) . . . . ?
N11 N12 C13 C14 1.7(13) . . . . ?
B2 N12 C13 C14 -165.8(12) . . . . ?
C15 C14 C13 N12 -1.4(15) . . . . ?
N12 B2 C31 C35 147.5(11) . . . . ?
N2 B2 C31 C35 36.9(15) . . . . ?
N12 B2 C31 C32 -33.5(14) . . . . ?
N2 B2 C31 C32 -144.1(10) . . . . ?
N12 B2 C31 Fe1 55.4(12) . . . . ?
N2 B2 C31 Fe1 -55.2(12) . . . . ?
C35 C31 C32 C33 -0.3(13) . . . . ?
B2 C31 C32 C33 -179.5(11) . . . . ?
Fe1 C31 C32 C33 59.1(9) . . . . ?
C35 C31 C32 Fe1 -59.4(7) . . . . ?
B2 C31 C32 Fe1 121.4(10) . . . . ?
C31 C32 C33 C34 -0.2(15) . . . . ?
Fe1 C32 C33 C34 60.0(10) . . . . ?
C31 C32 C33 Fe1 -60.2(8) . . . . ?
C32 C33 C34 C35 0.6(16) . . . . ?
Fe1 C33 C34 C35 61.6(10) . . . . ?
C32 C33 C34 Fe1 -61.0(10) . . . . ?
C33 C34 C35 C31 -0.8(16) . . . . ?
Fe1 C34 C35 C31 60.0(8) . . . . ?
C33 C34 C35 Fe1 -60.8(10) . . . . ?
C32 C31 C35 C34 0.7(13) . . . . ?
B2 C31 C35 C34 179.9(11) . . . . ?
Fe1 C31 C35 C34 -58.2(9) . . . . ?
C32 C31 C35 Fe1 58.9(7) . . . . ?
B2 C31 C35 Fe1 -121.9(11) . . . . ?
N1 B1 C21 C25 31.2(18) . . . . ?
N11 B1 C21 C25 -154.3(12) . . . . ?
Fe1 B1 C21 C25 -63.4(11) . . . . ?
N1 B1 C21 C22 158.2(12) . . . . ?
N11 B1 C21 C22 -27.3(19) . . . . ?
Fe1 B1 C21 C22 63.6(11) . . . . ?
N1 B1 C21 Fe1 94.6(11) . . . . ?
N11 B1 C21 Fe1 -90.9(11) . . . . ?
C25 C21 C22 C23 2.2(15) . . . . ?
B1 C21 C22 C23 -130.8(13) . . . . ?
Fe1 C21 C22 C23 -59.4(10) . . . . ?
C25 C21 C22 Fe1 61.6(9) . . . . ?
B1 C21 C22 Fe1 -71.4(11) . . . . ?
C21 C22 C23 C24 -2.0(17) . . . . ?
Fe1 C22 C23 C24 -59.6(12) . . . . ?
C21 C22 C23 Fe1 57.5(9) . . . . ?
C22 C23 C24 C25 1.1(19) . . . . ?
Fe1 C23 C24 C25 -57.8(11) . . . . ?
C22 C23 C24 Fe1 58.8(11) . . . . ?
C23 C24 C25 C21 0.4(18) . . . . ?
Fe1 C24 C25 C21 -58.3(10) . . . . ?
C23 C24 C25 Fe1 58.7(11) . . . . ?
C22 C21 C25 C24 -1.6(16) . . . . ?
B1 C21 C25 C24 131.2(14) . . . . ?
Fe1 C21 C25 C24 60.0(12) . . . . ?
C22 C21 C25 Fe1 -61.6(8) . . . . ?
B1 C21 C25 Fe1 71.2(10) . . . . ?
N12A B2A N2A C3A 141.3(13) . . . . ?
C31A B2A N2A C3A -105.9(14) . . . . ?
N12A B2A N2A N1A -48.2(12) . . . . ?
C31A B2A N2A N1A 64.6(11) . . . . ?
C3A N2A N1A C5A 3.4(13) . . . . ?
B2A N2A N1A C5A -169.6(9) . . . . ?
C3A N2A N1A B1A 171.9(10) . . . . ?
B2A N2A N1A B1A -1.1(14) . . . . ?
C21A B1A N1A N2A -133.1(12) . . . . ?
N11A B1A N1A N2A 51.2(13) . . . . ?
Fe1A B1A N1A N2A -70.5(11) . . . . ?
C21A B1A N1A C5A 31(2) . . . . ?
N11A B1A N1A C5A -144.4(12) . . . . ?
Fe1A B1A N1A C5A 94.0(14) . . . . ?
N2A N1A C5A C4A -4.3(13) . . . . ?
B1A N1A C5A C4A -169.9(12) . . . . ?
N1A C5A C4A C3A 3.4(14) . . . . ?
N1A N2A C3A C4A -1.3(14) . . . . ?
B2A N2A C3A C4A 169.6(12) . . . . ?
C5A C4A C3A N2A -1.3(14) . . . . ?
N2A B2A N12A C13A -137.2(14) . . . . ?
C31A B2A N12A C13A 110.9(15) . . . . ?
N2A B2A N12A N11A 50.4(13) . . . . ?
C31A B2A N12A N11A -61.5(12) . . . . ?
C13A N12A N11A C15A -1.2(12) . . . . ?
B2A N12A N11A C15A 173.3(10) . . . . ?
C13A N12A N11A B1A -177.8(10) . . . . ?
B2A N12A N11A B1A -3.3(13) . . . . ?
C21A B1A N11A C15A -39(2) . . . . ?
N1A B1A N11A C15A 137.1(13) . . . . ?
Fe1A B1A N11A C15A -102.0(13) . . . . ?
C21A B1A N11A N12A 136.3(11) . . . . ?
N1A B1A N11A N12A -47.8(12) . . . . ?
Fe1A B1A N11A N12A 73.1(10) . . . . ?
N12A N11A C15A C14A -0.7(14) . . . . ?
B1A N11A C15A C14A 174.6(13) . . . . ?
N11A C15A C14A C13A 2.3(16) . . . . ?
N11A N12A C13A C14A 2.6(14) . . . . ?
B2A N12A C13A C14A -170.3(13) . . . . ?
C15A C14A C13A N12A -3.1(16) . . . . ?
N12A B2A C31A C35A -33.9(15) . . . . ?
N2A B2A C31A C35A -145.7(11) . . . . ?
N12A B2A C31A C32A 144.9(10) . . . . ?
N2A B2A C31A C32A 33.2(14) . . . . ?
N12A B2A C31A Fe1A 57.1(12) . . . . ?
N2A B2A C31A Fe1A -54.7(11) . . . . ?
C35A C31A C32A C33A -0.3(13) . . . . ?
B2A C31A C32A C33A -179.4(10) . . . . ?
Fe1A C31A C32A C33A -59.3(9) . . . . ?
C35A C31A C32A Fe1A 59.0(7) . . . . ?
B2A C31A C32A Fe1A -120.1(10) . . . . ?
C31A C32A C33A C34A 0.2(14) . . . . ?
Fe1A C32A C33A C34A -59.9(8) . . . . ?
C31A C32A C33A Fe1A 60.2(8) . . . . ?
C32A C33A C34A C35A -0.1(14) . . . . ?
Fe1A C33A C34A C35A -61.0(9) . . . . ?
C32A C33A C34A Fe1A 60.9(9) . . . . ?
C33A C34A C35A C31A -0.1(14) . . . . ?
Fe1A C34A C35A C31A -59.8(8) . . . . ?
C33A C34A C35A Fe1A 59.7(9) . . . . ?
C32A C31A C35A C34A 0.3(13) . . . . ?
B2A C31A C35A C34A 179.3(11) . . . . ?
Fe1A C31A C35A C34A 58.6(9) . . . . ?
C32A C31A C35A Fe1A -58.4(7) . . . . ?
B2A C31A C35A Fe1A 120.7(11) . . . . ?
N1A B1A C21A C25A 156.7(11) . . . . ?
N11A B1A C21A C25A -28.2(17) . . . . ?
Fe1A B1A C21A C25A 66.0(9) . . . . ?
N1A B1A C21A C22A 25.7(18) . . . . ?
N11A B1A C21A C22A -159.2(11) . . . . ?
Fe1A B1A C21A C22A -65.0(10) . . . . ?
N1A B1A C21A Fe1A 90.7(12) . . . . ?
N11A B1A C21A Fe1A -94.2(11) . . . . ?
C25A C21A C22A C23A -3.2(14) . . . . ?
B1A C21A C22A C23A 133.9(12) . . . . ?
Fe1A C21A C22A C23A 59.9(10) . . . . ?
C25A C21A C22A Fe1A -63.1(8) . . . . ?
B1A C21A C22A Fe1A 74.1(10) . . . . ?
C21A C22A C23A C24A 2.1(16) . . . . ?
Fe1A C22A C23A C24A 59.9(11) . . . . ?
C21A C22A C23A Fe1A -57.8(8) . . . . ?
C22A C23A C24A C25A 0.0(17) . . . . ?
Fe1A C23A C24A C25A 59.2(10) . . . . ?
C22A C23A C24A Fe1A -59.2(10) . . . . ?
C23A C24A C25A C21A -2.0(15) . . . . ?
Fe1A C24A C25A C21A 57.0(8) . . . . ?
C23A C24A C25A Fe1A -59.1(10) . . . . ?
B1A C21A C25A C24A -133.3(12) . . . . ?
C22A C21A C25A C24A 3.2(13) . . . . ?
Fe1A C21A C25A C24A -59.1(9) . . . . ?
B1A C21A C25A Fe1A -74.2(10) . . . . ?
C22A C21A C25A Fe1A 62.3(8) . . . . ?
N12B B2B N2B C3B 139.3(14) . . . . ?
C31B B2B N2B C3B -108.2(15) . . . . ?
N12B B2B N2B N1B -52.8(12) . . . . ?
C31B B2B N2B N1B 59.6(12) . . . . ?
C3B N2B N1B C5B -1.7(14) . . . . ?
B2B N2B N1B C5B -172.9(11) . . . . ?
C3B N2B N1B B1B 177.5(10) . . . . ?
B2B N2B N1B B1B 6.3(13) . . . . ?
C21B B1B N1B C5B 39(2) . . . . ?
N11B B1B N1B C5B -135.1(15) . . . . ?
Fe1B B1B N1B C5B 103.0(15) . . . . ?
C21B B1B N1B N2B -139.5(11) . . . . ?
N11B B1B N1B N2B 46.0(13) . . . . ?
Fe1B B1B N1B N2B -75.9(10) . . . . ?
N2B N1B C5B C4B 4.0(16) . . . . ?
B1B N1B C5B C4B -174.9(13) . . . . ?
N1B C5B C4B C3B -4.5(18) . . . . ?
N1B N2B C3B C4B -1.1(15) . . . . ?
B2B N2B C3B C4B 167.5(13) . . . . ?
C5B C4B C3B N2B 3.4(17) . . . . ?
N2B B2B N12B C13B -136.7(13) . . . . ?
C31B B2B N12B C13B 111.6(14) . . . . ?
N2B B2B N12B N11B 51.5(12) . . . . ?
C31B B2B N12B N11B -60.2(12) . . . . ?
C13B N12B N11B C15B -1.5(15) . . . . ?
B2B N12B N11B C15B 172.5(11) . . . . ?
C13B N12B N11B B1B -176.4(11) . . . . ?
B2B N12B N11B B1B -2.4(14) . . . . ?
C21B B1B N11B N12B 137.5(12) . . . . ?
N1B B1B N11B N12B -48.1(14) . . . . ?
Fe1B B1B N11B N12B 72.8(11) . . . . ?
C21B B1B N11B C15B -36(2) . . . . ?
N1B B1B N11B C15B 138.8(16) . . . . ?
Fe1B B1B N11B C15B -100.3(16) . . . . ?
N12B N11B C15B C14B 2.6(17) . . . . ?
B1B N11B C15B C14B 176.1(14) . . . . ?
N11B C15B C14B C13B -2.7(18) . . . . ?
N11B N12B C13B C14B -0.2(16) . . . . ?
B2B N12B C13B C14B -172.5(12) . . . . ?
C15B C14B C13B N12B 1.8(18) . . . . ?
N2B B2B C31B C35B 33.4(15) . . . . ?
N12B B2B C31B C35B 143.8(11) . . . . ?
N2B B2B C31B C32B -148.3(10) . . . . ?
N12B B2B C31B C32B -37.9(14) . . . . ?
N2B B2B C31B Fe1B -58.1(12) . . . . ?
N12B B2B C31B Fe1B 52.2(12) . . . . ?
C35B C31B C32B C33B 1.3(13) . . . . ?
B2B C31B C32B C33B -177.4(11) . . . . ?
Fe1B C31B C32B C33B 60.5(8) . . . . ?
C35B C31B C32B Fe1B -59.2(7) . . . . ?
B2B C31B C32B Fe1B 122.1(10) . . . . ?
C31B C32B C33B C34B -2.1(14) . . . . ?
Fe1B C32B C33B C34B 57.9(9) . . . . ?
C31B C32B C33B Fe1B -60.0(8) . . . . ?
C32B C33B C34B C35B 2.2(15) . . . . ?
Fe1B C33B C34B C35B 60.6(9) . . . . ?
C32B C33B C34B Fe1B -58.4(9) . . . . ?
C33B C34B C35B C31B -1.4(14) . . . . ?
Fe1B C34B C35B C31B 60.0(8) . . . . ?
C33B C34B C35B Fe1B -61.4(9) . . . . ?
C32B C31B C35B C34B 0.1(13) . . . . ?
B2B C31B C35B C34B 178.7(11) . . . . ?
Fe1B C31B C35B C34B -59.4(9) . . . . ?
C32B C31B C35B Fe1B 59.5(7) . . . . ?
B2B C31B C35B Fe1B -121.9(11) . . . . ?
N11B B1B C21B C22B -31.5(17) . . . . ?
N1B B1B C21B C22B 154.8(11) . . . . ?
Fe1B B1B C21B C22B 62.6(9) . . . . ?
N11B B1B C21B C25B -156.9(12) . . . . ?
N1B B1B C21B C25B 29.4(17) . . . . ?
Fe1B B1B C21B C25B -62.7(10) . . . . ?
N11B B1B C21B Fe1B -94.2(11) . . . . ?
N1B B1B C21B Fe1B 92.2(11) . . . . ?
C25B C21B C22B C23B 0.3(13) . . . . ?
B1B C21B C22B C23B -132.6(11) . . . . ?
Fe1B C21B C22B C23B -61.0(9) . . . . ?
C25B C21B C22B Fe1B 61.3(7) . . . . ?
B1B C21B C22B Fe1B -71.7(9) . . . . ?
C21B C22B C23B C24B -0.4(15) . . . . ?
Fe1B C22B C23B C24B -59.3(9) . . . . ?
C21B C22B C23B Fe1B 58.9(8) . . . . ?
C22B C23B C24B C25B 0.3(16) . . . . ?
Fe1B C23B C24B C25B -57.3(9) . . . . ?
C22B C23B C24B Fe1B 57.5(9) . . . . ?
C23B C24B C25B C21B -0.1(15) . . . . ?
Fe1B C24B C25B C21B -58.2(8) . . . . ?
C23B C24B C25B Fe1B 58.1(10) . . . . ?
C22B C21B C25B C24B -0.1(12) . . . . ?
B1B C21B C25B C24B 130.9(12) . . . . ?
Fe1B C21B C25B C24B 60.3(9) . . . . ?
C22B C21B C25B Fe1B -60.5(7) . . . . ?
B1B C21B C25B Fe1B 70.5(10) . . . . ?
C71 B3 C41 C42 16.6(14) . . . . ?
C61 B3 C41 C42 130.3(11) . . . . ?
C51 B3 C41 C42 -105.7(12) . . . . ?
C71 B3 C41 C46 -168.7(9) . . . . ?
C61 B3 C41 C46 -54.9(13) . . . . ?
C51 B3 C41 C46 69.0(11) . . . . ?
C46 C41 C42 F42 -177.6(9) . . . . ?
B3 C41 C42 F42 -2.5(16) . . . . ?
C46 C41 C42 C43 3.4(15) . . . . ?
B3 C41 C42 C43 178.4(10) . . . . ?
F42 C42 C43 F43 0.2(14) . . . . ?
C41 C42 C43 F43 179.3(10) . . . . ?
F42 C42 C43 C44 179.2(9) . . . . ?
C41 C42 C43 C44 -1.7(17) . . . . ?
F43 C43 C44 F44 0.5(16) . . . . ?
C42 C43 C44 F44 -178.5(9) . . . . ?
F43 C43 C44 C45 177.9(9) . . . . ?
C42 C43 C44 C45 -1.1(17) . . . . ?
F44 C44 C45 F45 -1.9(16) . . . . ?
C43 C44 C45 F45 -179.4(10) . . . . ?
F44 C44 C45 C46 179.3(9) . . . . ?
C43 C44 C45 C46 1.8(16) . . . . ?
C42 C41 C46 F46 177.7(9) . . . . ?
B3 C41 C46 F46 2.2(14) . . . . ?
C42 C41 C46 C45 -2.5(15) . . . . ?
B3 C41 C46 C45 -178.0(9) . . . . ?
F45 C45 C46 F46 1.1(14) . . . . ?
C44 C45 C46 F46 179.9(9) . . . . ?
F45 C45 C46 C41 -178.7(9) . . . . ?
C44 C45 C46 C41 0.1(16) . . . . ?
C41 B3 C51 C52 67.2(11) . . . . ?
C71 B3 C51 C52 -53.9(13) . . . . ?
C61 B3 C51 C52 -168.2(9) . . . . ?
C41 B3 C51 C56 -109.9(11) . . . . ?
C71 B3 C51 C56 128.9(11) . . . . ?
C61 B3 C51 C56 14.7(14) . . . . ?
C56 C51 C52 C53 -4.6(15) . . . . ?
B3 C51 C52 C53 177.9(10) . . . . ?
C56 C51 C52 F52 177.4(9) . . . . ?
B3 C51 C52 F52 -0.1(14) . . . . ?
F52 C52 C53 F53 0.6(15) . . . . ?
C51 C52 C53 F53 -177.4(10) . . . . ?
F52 C52 C53 C54 -179.0(10) . . . . ?
C51 C52 C53 C54 3.0(17) . . . . ?
C52 C53 C54 F54 179.1(11) . . . . ?
F53 C53 C54 F54 -0.6(18) . . . . ?
C52 C53 C54 C55 -0.8(18) . . . . ?
F53 C53 C54 C55 179.5(11) . . . . ?
F54 C54 C55 F55 -1.1(18) . . . . ?
C53 C54 C55 F55 178.8(11) . . . . ?
F54 C54 C55 C56 -179.1(11) . . . . ?
C53 C54 C55 C56 0.8(18) . . . . ?
C52 C51 C56 F56 -176.6(10) . . . . ?
B3 C51 C56 F56 0.7(17) . . . . ?
C52 C51 C56 C55 4.6(16) . . . . ?
B3 C51 C56 C55 -178.0(11) . . . . ?
F55 C55 C56 F56 0.2(16) . . . . ?
C54 C55 C56 F56 178.2(10) . . . . ?
F55 C55 C56 C51 179.1(11) . . . . ?
C54 C55 C56 C51 -3.0(19) . . . . ?
C41 B3 C61 C62 172.5(9) . . . . ?
C71 B3 C61 C62 -67.7(11) . . . . ?
C51 B3 C61 C62 53.8(12) . . . . ?
C41 B3 C61 C66 -15.1(15) . . . . ?
C71 B3 C61 C66 104.7(11) . . . . ?
C51 B3 C61 C66 -133.9(11) . . . . ?
C66 C61 C62 F62 -177.0(9) . . . . ?
B3 C61 C62 F62 -3.5(14) . . . . ?
C66 C61 C62 C63 4.1(16) . . . . ?
B3 C61 C62 C63 177.6(10) . . . . ?
F62 C62 C63 F63 -3.0(16) . . . . ?
C61 C62 C63 F63 176.0(10) . . . . ?
F62 C62 C63 C64 178.2(10) . . . . ?
C61 C62 C63 C64 -2.9(18) . . . . ?
F63 C63 C64 C65 -179.8(11) . . . . ?
C62 C63 C64 C65 -0.9(18) . . . . ?
F63 C63 C64 F64 2.1(18) . . . . ?
C62 C63 C64 F64 -179.0(10) . . . . ?
F64 C64 C65 F65 2.4(17) . . . . ?
C63 C64 C65 F65 -175.6(10) . . . . ?
F64 C64 C65 C66 -178.9(10) . . . . ?
C63 C64 C65 C66 3.0(18) . . . . ?
C64 C65 C66 F66 178.2(10) . . . . ?
F65 C65 C66 F66 -3.1(15) . . . . ?
C64 C65 C66 C61 -1.6(18) . . . . ?
F65 C65 C66 C61 177.1(10) . . . . ?
C62 C61 C66 F66 178.4(9) . . . . ?
B3 C61 C66 F66 5.6(16) . . . . ?
C62 C61 C66 C65 -1.8(15) . . . . ?
B3 C61 C66 C65 -174.6(10) . . . . ?
C41 B3 C71 C72 -129.6(11) . . . . ?
C61 B3 C71 C72 108.5(11) . . . . ?
C51 B3 C71 C72 -12.9(15) . . . . ?
C41 B3 C71 C76 54.2(12) . . . . ?
C61 B3 C71 C76 -67.6(12) . . . . ?
C51 B3 C71 C76 170.9(9) . . . . ?
C76 C71 C72 F72 178.8(9) . . . . ?
B3 C71 C72 F72 2.4(16) . . . . ?
C76 C71 C72 C73 -0.8(15) . . . . ?
B3 C71 C72 C73 -177.2(10) . . . . ?
F72 C72 C73 F73 0.9(14) . . . . ?
C71 C72 C73 F73 -179.5(9) . . . . ?
F72 C72 C73 C74 179.5(9) . . . . ?
C71 C72 C73 C74 -0.9(16) . . . . ?
F73 C73 C74 F74 -0.3(15) . . . . ?
C72 C73 C74 F74 -178.9(9) . . . . ?
F73 C73 C74 C75 179.8(10) . . . . ?
C72 C73 C74 C75 1.2(16) . . . . ?
F74 C74 C75 F75 -0.3(16) . . . . ?
C73 C74 C75 F75 179.5(10) . . . . ?
F74 C74 C75 C76 -179.6(10) . . . . ?
C73 C74 C75 C76 0.2(16) . . . . ?
F75 C75 C76 F76 -0.4(16) . . . . ?
C74 C75 C76 F76 178.8(9) . . . . ?
F75 C75 C76 C71 178.6(10) . . . . ?
C74 C75 C76 C71 -2.2(18) . . . . ?
C72 C71 C76 C75 2.4(16) . . . . ?
B3 C71 C76 C75 179.2(11) . . . . ?
C72 C71 C76 F76 -178.6(9) . . . . ?
B3 C71 C76 F76 -1.9(14) . . . . ?
C61A B3A C41A C42A -53.4(13) . . . . ?
C71A B3A C41A C42A -170.4(9) . . . . ?
C51A B3A C41A C42A 67.0(12) . . . . ?
C61A B3A C41A C46A 131.1(11) . . . . ?
C71A B3A C41A C46A 14.1(15) . . . . ?
C51A B3A C41A C46A -108.5(11) . . . . ?
C46A C41A C42A F42A 177.9(9) . . . . ?
B3A C41A C42A F42A 1.7(14) . . . . ?
C46A C41A C42A C43A -3.8(15) . . . . ?
B3A C41A C42A C43A 180.0(10) . . . . ?
F42A C42A C43A F43A 1.6(15) . . . . ?
C41A C42A C43A F43A -176.8(10) . . . . ?
F42A C42A C43A C44A -175.9(10) . . . . ?
C41A C42A C43A C44A 5.8(18) . . . . ?
F43A C43A C44A F44A 0.6(17) . . . . ?
C42A C43A C44A F44A 178.2(11) . . . . ?
F43A C43A C44A C45A 177.1(11) . . . . ?
C42A C43A C44A C45A -5.4(17) . . . . ?
F44A C44A C45A C46A -179.7(11) . . . . ?
C43A C44A C45A C46A 3.9(18) . . . . ?
F44A C44A C45A F45A -2.1(18) . . . . ?
C43A C44A C45A F45A -178.5(10) . . . . ?
C44A C45A C46A F46A 177.0(11) . . . . ?
F45A C45A C46A F46A -0.6(16) . . . . ?
C44A C45A C46A C41A -2.4(19) . . . . ?
F45A C45A C46A C41A 180.0(10) . . . . ?
C42A C41A C46A C45A 2.1(16) . . . . ?
B3A C41A C46A C45A 177.9(11) . . . . ?
C42A C41A C46A F46A -177.3(9) . . . . ?
B3A C41A C46A F46A -1.4(16) . . . . ?
C61A B3A C51A C52A 14.6(14) . . . . ?
C71A B3A C51A C52A 132.2(10) . . . . ?
C41A B3A C51A C52A -106.3(11) . . . . ?
C61A B3A C51A C56A -172.3(9) . . . . ?
C71A B3A C51A C56A -54.8(13) . . . . ?
C41A B3A C51A C56A 66.8(11) . . . . ?
C56A C51A C52A F52A -176.9(9) . . . . ?
B3A C51A C52A F52A -3.4(16) . . . . ?
C56A C51A C52A C53A 4.8(15) . . . . ?
B3A C51A C52A C53A 178.3(10) . . . . ?
F52A C52A C53A F53A 0.0(14) . . . . ?
C51A C52A C53A F53A 178.4(9) . . . . ?
F52A C52A C53A C54A 177.2(9) . . . . ?
C51A C52A C53A C54A -4.3(16) . . . . ?
F53A C53A C54A F54A -1.4(14) . . . . ?
C52A C53A C54A F54A -178.7(9) . . . . ?
F53A C53A C54A C55A 180.0(9) . . . . ?
C52A C53A C54A C55A 2.7(15) . . . . ?
F54A C54A C55A F55A 0.9(15) . . . . ?
C53A C54A C55A F55A 179.4(9) . . . . ?
F54A C54A C55A C56A 179.3(9) . . . . ?
C53A C54A C55A C56A -2.1(15) . . . . ?
F55A C55A C56A F56A -1.0(15) . . . . ?
C54A C55A C56A F56A -179.4(9) . . . . ?
F55A C55A C56A C51A -178.6(9) . . . . ?
C54A C55A C56A C51A 3.0(16) . . . . ?
C52A C51A C56A F56A 178.4(8) . . . . ?
B3A C51A C56A F56A 4.4(13) . . . . ?
C52A C51A C56A C55A -4.1(14) . . . . ?
B3A C51A C56A C55A -178.0(10) . . . . ?
C71A B3A C61A C62A 110.7(11) . . . . ?
C41A B3A C61A C62A -11.8(15) . . . . ?
C51A B3A C61A C62A -125.3(11) . . . . ?
C71A B3A C61A C66A -67.0(11) . . . . ?
C41A B3A C61A C66A 170.5(9) . . . . ?
C51A B3A C61A C66A 57.0(12) . . . . ?
C66A C61A C62A F62A 175.5(9) . . . . ?
B3A C61A C62A F62A -2.3(16) . . . . ?
C66A C61A C62A C63A -3.6(15) . . . . ?
B3A C61A C62A C63A 178.6(10) . . . . ?
C61A C62A C63A F63A -179.9(10) . . . . ?
F62A C62A C63A F63A 1.0(15) . . . . ?
C61A C62A C63A C64A 1.0(17) . . . . ?
F62A C62A C63A C64A -178.1(10) . . . . ?
F63A C63A C64A C65A -177.2(10) . . . . ?
C62A C63A C64A C65A 1.9(17) . . . . ?
F63A C63A C64A F64A 1.7(16) . . . . ?
C62A C63A C64A F64A -179.2(10) . . . . ?
F64A C64A C65A F65A -3.2(17) . . . . ?
C63A C64A C65A F65A 175.7(10) . . . . ?
F64A C64A C65A C66A 179.3(10) . . . . ?
C63A C64A C65A C66A -1.9(18) . . . . ?
C64A C65A C66A F66A -179.7(10) . . . . ?
F65A C65A C66A F66A 2.8(15) . . . . ?
C64A C65A C66A C61A -1.1(18) . . . . ?
F65A C65A C66A C61A -178.6(10) . . . . ?
C62A C61A C66A F66A -177.8(9) . . . . ?
B3A C61A C66A F66A 0.3(14) . . . . ?
C62A C61A C66A C65A 3.6(15) . . . . ?
B3A C61A C66A C65A -178.3(10) . . . . ?
C61A B3A C71A C76A -66.2(12) . . . . ?
C41A B3A C71A C76A 56.5(13) . . . . ?
C51A B3A C71A C76A 171.2(9) . . . . ?
C61A B3A C71A C72A 106.6(11) . . . . ?
C41A B3A C71A C72A -130.8(10) . . . . ?
C51A B3A C71A C72A -16.1(15) . . . . ?
C76A C71A C72A F72A 176.9(9) . . . . ?
B3A C71A C72A F72A 3.8(15) . . . . ?
C76A C71A C72A C73A -4.0(15) . . . . ?
B3A C71A C72A C73A -177.1(10) . . . . ?
F72A C72A C73A F73A 1.0(14) . . . . ?
C71A C72A C73A F73A -178.2(9) . . . . ?
F72A C72A C73A C74A -178.2(9) . . . . ?
C71A C72A C73A C74A 2.6(17) . . . . ?
F73A C73A C74A F74A -0.5(16) . . . . ?
C72A C73A C74A F74A 178.7(10) . . . . ?
F73A C73A C74A C75A -179.8(10) . . . . ?
C72A C73A C74A C75A -0.6(16) . . . . ?
F74A C74A C75A F75A 3.2(16) . . . . ?
C73A C74A C75A F75A -177.5(10) . . . . ?
F74A C74A C75A C76A -179.1(10) . . . . ?
C73A C74A C75A C76A 0.3(16) . . . . ?
C72A C71A C76A F76A -177.7(9) . . . . ?
B3A C71A C76A F76A -4.1(15) . . . . ?
C72A C71A C76A C75A 3.7(16) . . . . ?
B3A C71A C76A C75A 177.3(10) . . . . ?
F75A C75A C76A C71A 175.7(10) . . . . ?
C74A C75A C76A C71A -2.0(17) . . . . ?
F75A C75A C76A F76A -2.9(16) . . . . ?
C74A C75A C76A F76A 179.4(9) . . . . ?
C71B B3B C41B C46B 105.4(11) . . . . ?
C51B B3B C41B C46B -14.2(15) . . . . ?
C61B B3B C41B C46B -131.7(11) . . . . ?
C71B B3B C41B C42B -65.9(11) . . . . ?
C51B B3B C41B C42B 174.5(9) . . . . ?
C61B B3B C41B C42B 57.1(12) . . . . ?
C46B C41B C42B F42B -178.4(9) . . . . ?
B3B C41B C42B F42B -5.8(14) . . . . ?
C46B C41B C42B C43B 2.7(16) . . . . ?
B3B C41B C42B C43B 175.4(10) . . . . ?
F42B C42B C43B F43B 0.9(15) . . . . ?
C41B C42B C43B F43B 179.7(10) . . . . ?
F42B C42B C43B C44B 179.0(10) . . . . ?
C41B C42B C43B C44B -2.2(17) . . . . ?
C42B C43B C44B F44B -177.6(10) . . . . ?
F43B C43B C44B F44B 0.5(16) . . . . ?
C42B C43B C44B C45B 0.5(16) . . . . ?
F43B C43B C44B C45B 178.6(10) . . . . ?
F44B C44B C45B C46B 178.4(10) . . . . ?
C43B C44B C45B C46B 0.4(16) . . . . ?
F44B C44B C45B F45B -2.3(16) . . . . ?
C43B C44B C45B F45B 179.7(10) . . . . ?
C44B C45B C46B F46B -177.5(9) . . . . ?
F45B C45B C46B F46B 3.2(14) . . . . ?
C44B C45B C46B C41B 0.4(17) . . . . ?
F45B C45B C46B C41B -178.9(10) . . . . ?
C42B C41B C46B F46B 176.0(9) . . . . ?
B3B C41B C46B F46B 4.2(16) . . . . ?
C42B C41B C46B C45B -1.8(15) . . . . ?
B3B C41B C46B C45B -173.6(10) . . . . ?
C71B B3B C51B C52B -166.7(9) . . . . ?
C41B B3B C51B C52B -53.1(12) . . . . ?
C61B B3B C51B C52B 69.5(11) . . . . ?
C71B B3B C51B C56B 18.5(14) . . . . ?
C41B B3B C51B C56B 132.1(10) . . . . ?
C61B B3B C51B C56B -105.3(10) . . . . ?
C56B C51B C52B F52B 177.9(8) . . . . ?
B3B C51B C52B F52B 2.4(14) . . . . ?
C56B C51B C52B C53B -4.1(15) . . . . ?
B3B C51B C52B C53B -179.6(10) . . . . ?
F52B C52B C53B F53B -0.7(15) . . . . ?
C51B C52B C53B F53B -178.7(9) . . . . ?
F52B C52B C53B C54B -177.6(9) . . . . ?
C51B C52B C53B C54B 4.4(16) . . . . ?
F53B C53B C54B C55B -179.1(9) . . . . ?
C52B C53B C54B C55B -2.2(15) . . . . ?
F53B C53B C54B F54B -0.5(14) . . . . ?
C52B C53B C54B F54B 176.4(9) . . . . ?
F54B C54B C55B F55B 0.7(14) . . . . ?
C53B C54B C55B F55B 179.2(9) . . . . ?
F54B C54B C55B C56B -178.3(9) . . . . ?
C53B C54B C55B C56B 0.2(15) . . . . ?
C54B C55B C56B F56B 178.2(9) . . . . ?
F55B C55B C56B F56B -0.8(13) . . . . ?
C54B C55B C56B C51B -0.1(15) . . . . ?
F55B C55B C56B C51B -179.1(9) . . . . ?
C52B C51B C56B F56B -176.3(8) . . . . ?
B3B C51B C56B F56B -1.1(14) . . . . ?
C52B C51B C56B C55B 1.9(14) . . . . ?
B3B C51B C56B C55B 177.1(9) . . . . ?
C71B B3B C61B C66B 131.8(11) . . . . ?
C41B B3B C61B C66B 16.8(14) . . . . ?
C51B B3B C61B C66B -106.6(11) . . . . ?
C71B B3B C61B C62B -51.5(12) . . . . ?
C41B B3B C61B C62B -166.5(9) . . . . ?
C51B B3B C61B C62B 70.1(11) . . . . ?
C66B C61B C62B F62B 175.4(9) . . . . ?
B3B C61B C62B F62B -1.7(14) . . . . ?
C66B C61B C62B C63B -4.7(15) . . . . ?
B3B C61B C62B C63B 178.2(10) . . . . ?
F62B C62B C63B F63B 7.2(15) . . . . ?
C61B C62B C63B F63B -172.8(10) . . . . ?
F62B C62B C63B C64B -178.3(10) . . . . ?
C61B C62B C63B C64B 1.7(17) . . . . ?
F63B C63B C64B F64B -5.6(18) . . . . ?
C62B C63B C64B F64B 179.9(11) . . . . ?
F63B C63B C64B C65B 178.3(11) . . . . ?
C62B C63B C64B C65B 3.8(18) . . . . ?
F64B C64B C65B F65B 1.2(19) . . . . ?
C63B C64B C65B F65B 177.1(11) . . . . ?
F64B C64B C65B C66B 178.0(11) . . . . ?
C63B C64B C65B C66B -6.1(18) . . . . ?
C62B C61B C66B F66B -177.7(9) . . . . ?
B3B C61B C66B F66B -0.8(16) . . . . ?
C62B C61B C66B C65B 2.2(16) . . . . ?
B3B C61B C66B C65B 179.1(10) . . . . ?
F65B C65B C66B F66B -0.3(16) . . . . ?
C64B C65B C66B F66B -177.0(11) . . . . ?
F65B C65B C66B C61B 179.7(11) . . . . ?
C64B C65B C66B C61B 3.1(19) . . . . ?
C41B B3B C71B C72B -65.9(10) . . . . ?
C51B B3B C71B C72B 55.3(12) . . . . ?
C61B B3B C71B C72B 172.5(8) . . . . ?
C41B B3B C71B C76B 113.5(10) . . . . ?
C51B B3B C71B C76B -125.2(10) . . . . ?
C61B B3B C71B C76B -8.0(14) . . . . ?
C76B C71B C72B F72B -179.1(8) . . . . ?
B3B C71B C72B F72B 0.4(13) . . . . ?
C76B C71B C72B C73B 2.4(14) . . . . ?
B3B C71B C72B C73B -178.1(10) . . . . ?
F72B C72B C73B F73B 2.0(15) . . . . ?
C71B C72B C73B F73B -179.5(9) . . . . ?
F72B C72B C73B C74B -176.8(9) . . . . ?
C71B C72B C73B C74B 1.7(16) . . . . ?
F73B C73B C74B F74B -0.6(16) . . . . ?
C72B C73B C74B F74B 178.2(9) . . . . ?
F73B C73B C74B C75B 176.8(10) . . . . ?
C72B C73B C74B C75B -4.4(16) . . . . ?
F74B C74B C75B F75B -0.4(15) . . . . ?
C73B C74B C75B F75B -177.7(10) . . . . ?
F74B C74B C75B C76B -179.9(9) . . . . ?
C73B C74B C75B C76B 2.9(16) . . . . ?
C74B C75B C76B F76B -178.7(9) . . . . ?
F75B C75B C76B F76B 1.9(14) . . . . ?
C74B C75B C76B C71B 1.7(16) . . . . ?
F75B C75B C76B C71B -177.7(9) . . . . ?
C72B C71B C76B F76B 176.3(9) . . . . ?
B3B C71B C76B F76B -3.2(15) . . . . ?
C72B C71B C76B C75B -4.1(14) . . . . ?
B3B C71B C76B C75B 176.4(9) . . . . ?
