#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:01:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707255.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_7707255
loop_
_publ_author_name
'Khan, Firoz Shah Tuglak'
'Waldbusser, Amy L.'
'Carrasco, Maria C.'
'Pourhadi, Hadi'
'Hematian, Shabnam'
_publ_section_title
;
 Synthetic, spectroscopic, structural, and electrochemical investigations
 of ferricenium derivatives with weakly coordinating anions: ion pairing,
 substituent, and solvent effects.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7433
_journal_page_last               7455
_journal_paper_doi               10.1039/d1dt01192h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 B F20, C12 H14 Fe'
_chemical_formula_sum            'C36 H14 B F20 Fe'
_chemical_formula_weight         893.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   20.9252(4)
_cell_length_b                   29.1241(4)
_cell_length_c                   31.8841(4)
_cell_measurement_reflns_used    34736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5140
_cell_measurement_theta_min      2.3100
_cell_volume                     19431.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3321
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            149261
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.751
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             10584
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.107
_refine_diff_density_max         2.017
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         17808
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0531
_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)+(0.0417P)²+58.6847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14208
_reflns_number_total             17808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01192h2.cif
_cod_data_source_block           Me2FcBArF20
_cod_depositor_comments
'Adding full bibliography for 7707245--7707255.cif.'
_cod_original_cell_volume        19431.0(5)
_cod_database_code               7707255
_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   0.814
_shelx_estimated_absorpt_t_max   0.937
_oxdiff_exptl_absorpt_empirical_full_min 0.947
_oxdiff_exptl_absorpt_empirical_full_max 1.067
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27349(2) 0.12687(2) 0.39778(2) 0.01869(12) Uani 1 1 d . . . . .
C1 C 0.20479(17) 0.07777(11) 0.39744(12) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.25492(18) 0.06885(12) 0.36648(12) 0.0239(8) Uani 1 1 d . . . . .
H2 H 0.283108 0.043373 0.368483 0.029 Uiso 1 1 calc R U . . .
C3 C 0.25821(18) 0.10121(13) 0.33318(12) 0.0260(8) Uani 1 1 d . . . . .
H3 H 0.286315 0.102039 0.309788 0.031 Uiso 1 1 calc R U . . .
C4 C 0.21013(18) 0.13085(12) 0.34378(12) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.198701 0.157157 0.327838 0.031 Uiso 1 1 calc R U . . .
C5 C 0.17752(17) 0.11662(12) 0.38391(12) 0.0241(8) Uani 1 1 d . . . . .
H5 H 0.143490 0.132489 0.397286 0.029 Uiso 1 1 calc R U . . .
C6 C 0.29948(17) 0.14314(12) 0.46612(12) 0.0224(8) Uani 1 1 d . . . . .
C7 C 0.35121(17) 0.12384(12) 0.44273(12) 0.0247(8) Uani 1 1 d . . . . .
H7 H 0.374033 0.097484 0.451879 0.030 Uiso 1 1 calc R U . . .
C8 C 0.36643(19) 0.14796(13) 0.40337(13) 0.0296(9) Uani 1 1 d . . . . .
H8 H 0.398787 0.140798 0.383522 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3238(2) 0.18250(13) 0.40212(14) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.323729 0.208398 0.381528 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2826(2) 0.17921(12) 0.44048(13) 0.0295(9) Uani 1 1 d . . . . .
H10 H 0.248568 0.199785 0.446464 0.035 Uiso 1 1 calc R U . . .
C11 C 0.18508(19) 0.05064(13) 0.43671(13) 0.0294(9) Uani 1 1 d . . . . .
H11A H 0.222649 0.035317 0.448572 0.044 Uiso 1 1 calc R U . . .
H11B H 0.153007 0.027596 0.429064 0.044 Uiso 1 1 calc R U . . .
H11C H 0.167015 0.071725 0.457523 0.044 Uiso 1 1 calc R U . . .
C12 C 0.26742(19) 0.12780(13) 0.50902(12) 0.0285(9) Uani 1 1 d . . . . .
H12A H 0.221613 0.134756 0.508238 0.043 Uiso 1 1 calc R U . . .
H12B H 0.287361 0.144451 0.532299 0.043 Uiso 1 1 calc R U . . .
H12C H 0.273489 0.094718 0.512993 0.043 Uiso 1 1 calc R U . . .
Fe2 Fe 0.79529(3) 0.12874(2) 0.44240(2) 0.02518(13) Uani 1 1 d . . . . .
C13 C 0.8077(2) 0.15230(13) 0.37522(15) 0.0347(10) Uani 1 1 d . . . . .
C14 C 0.8089(2) 0.18542(14) 0.40728(15) 0.0419(12) Uani 1 1 d . . . . .
H14 H 0.779744 0.210390 0.408355 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8586(2) 0.17838(13) 0.43883(16) 0.0394(11) Uani 1 1 d . . . . .
H15 H 0.871578 0.200037 0.461632 0.047 Uiso 1 1 calc R U . . .
C16 C 0.88954(19) 0.14091(13) 0.42626(15) 0.0344(10) Uani 1 1 d . . . . .
H16 H 0.925150 0.127115 0.439783 0.041 Uiso 1 1 calc R U . . .
C17 C 0.85821(19) 0.12464(13) 0.38726(13) 0.0308(9) Uani 1 1 d . . . . .
H17 H 0.871394 0.098131 0.372205 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7141(2) 0.08869(13) 0.44530(14) 0.0330(9) Uani 1 1 d . . . . .
C19 C 0.7031(2) 0.12701(14) 0.46960(15) 0.0352(10) Uani 1 1 d . . . . .
H19 H 0.669955 0.148586 0.464393 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7491(2) 0.13054(13) 0.50495(13) 0.0322(9) Uani 1 1 d . . . . .
H20 H 0.750317 0.154250 0.525395 0.039 Uiso 1 1 calc R U . . .
C21 C 0.78882(19) 0.09438(13) 0.50294(13) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.822967 0.086991 0.521377 0.034 Uiso 1 1 calc R U . . .
C22 C 0.76774(19) 0.06917(13) 0.46626(14) 0.0306(9) Uani 1 1 d . . . . .
H22 H 0.787182 0.039260 0.457634 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7620(2) 0.14812(16) 0.33600(15) 0.0430(11) Uani 1 1 d . . . . .
H23A H 0.755998 0.115655 0.328955 0.065 Uiso 1 1 calc R U . . .
H23B H 0.781063 0.164163 0.312064 0.065 Uiso 1 1 calc R U . . .
H23C H 0.720500 0.161960 0.342647 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6768(2) 0.07296(16) 0.40537(16) 0.0478(12) Uani 1 1 d . . . . .
H24A H 0.661743 0.100004 0.389958 0.072 Uiso 1 1 calc R U . . .
H24B H 0.640037 0.054203 0.413750 0.072 Uiso 1 1 calc R U . . .
H24C H 0.705072 0.054815 0.387346 0.072 Uiso 1 1 calc R U . . .
Fe3 Fe 0.71395(6) 0.12928(4) 0.74930(3) 0.0265(4) Uani 0.618(3) 1 d . . P A 1
C25 C 0.8114(4) 0.1316(4) 0.7260(3) 0.027(2) Uani 0.618(3) 1 d . . P A 1
C26 C 0.7695(4) 0.1229(3) 0.6901(2) 0.0329(17) Uani 0.618(3) 1 d . . P A 1
H26 H 0.772843 0.096938 0.672145 0.040 Uiso 0.618(3) 1 calc R U P A 1
C27 C 0.7246(4) 0.1571(3) 0.6857(3) 0.0349(19) Uani 0.618(3) 1 d . . P A 1
H27 H 0.692456 0.160793 0.664897 0.042 Uiso 0.618(3) 1 calc R U P A 1
C28 C 0.7395(4) 0.1857(2) 0.7209(2) 0.0359(17) Uani 0.618(3) 1 d . . P A 1
H28 H 0.718353 0.215957 0.726029 0.043 Uiso 0.618(3) 1 calc R U P A 1
C29 C 0.7934(3) 0.16946(19) 0.7453(2) 0.0266(15) Uani 0.618(3) 1 d . . P A 1
H29 H 0.811506 0.183004 0.769602 0.032 Uiso 0.618(3) 1 calc R U P A 1
C30 C 0.8673(4) 0.1042(2) 0.7409(2) 0.0402(18) Uani 0.618(3) 1 d . . P A 1
H30A H 0.870464 0.106501 0.771450 0.060 Uiso 0.618(3) 1 calc R U P A 1
H30B H 0.906482 0.116095 0.728049 0.060 Uiso 0.618(3) 1 calc R U P A 1
H30C H 0.861510 0.071963 0.732858 0.060 Uiso 0.618(3) 1 calc R U P A 1
C31 C 0.7380(4) 0.0400(3) 0.7908(4) 0.060(3) Uani 0.618(3) 1 d . . P A 1
H31A H 0.725332 0.018958 0.813251 0.090 Uiso 0.618(3) 1 calc R U P A 1
H31B H 0.780993 0.051798 0.796368 0.090 Uiso 0.618(3) 1 calc R U P A 1
H31C H 0.737778 0.023640 0.763913 0.090 Uiso 0.618(3) 1 calc R U P A 1
C32 C 0.6453(4) 0.0805(4) 0.7555(3) 0.035(2) Uani 0.618(3) 1 d . . P A 1
H32 H 0.636251 0.059607 0.733371 0.042 Uiso 0.618(3) 1 calc R U P A 1
C33 C 0.6170(5) 0.1193(3) 0.7635(3) 0.047(2) Uani 0.618(3) 1 d . . P A 1
H33 H 0.582653 0.132255 0.748007 0.057 Uiso 0.618(3) 1 calc R U P A 1
C34 C 0.6473(4) 0.1397(3) 0.8006(3) 0.050(2) Uani 0.618(3) 1 d . . P A 1
H34 H 0.635073 0.168394 0.812417 0.060 Uiso 0.618(3) 1 calc R U P A 1
C35 C 0.6945(5) 0.1131(3) 0.8161(3) 0.042(2) Uani 0.618(3) 1 d . . P A 1
H35 H 0.720777 0.118563 0.839945 0.050 Uiso 0.618(3) 1 calc R U P A 1
C36 C 0.6956(4) 0.0760(3) 0.7890(3) 0.0345(17) Uani 0.618(3) 1 d . . P A 1
Fe3A Fe 0.74115(10) 0.11018(7) 0.73459(8) 0.0400(7) Uani 0.382(3) 1 d . . P A 2
C25A C 0.8334(12) 0.1337(11) 0.7258(10) 0.067(4) Uani 0.382(3) 1 d . U P A 2
C26A C 0.8277(8) 0.1051(6) 0.6973(6) 0.070(3) Uani 0.382(3) 1 d . U P A 2
H26A H 0.853220 0.076203 0.699759 0.084 Uiso 0.382(3) 1 calc R U P A 2
C27A C 0.7793(8) 0.1066(6) 0.6660(6) 0.061(3) Uani 0.382(3) 1 d . U P A 2
H27A H 0.770850 0.085221 0.644126 0.074 Uiso 0.382(3) 1 calc R U P A 2
C28A C 0.7493(9) 0.1449(7) 0.6749(6) 0.052(3) Uani 0.382(3) 1 d . U P A 2
H28A H 0.714930 0.156650 0.658689 0.063 Uiso 0.382(3) 1 calc R U P A 2
C29A C 0.7741(9) 0.1676(6) 0.7122(6) 0.064(3) Uani 0.382(3) 1 d . U P A 2
H29A H 0.765180 0.199459 0.722145 0.076 Uiso 0.382(3) 1 calc R U P A 2
C30A C 0.8715(11) 0.1480(7) 0.7635(6) 0.094(6) Uani 0.382(3) 1 d . U P A 2
H30D H 0.842746 0.161042 0.784684 0.142 Uiso 0.382(3) 1 calc R U P A 2
H30E H 0.903067 0.171170 0.755249 0.142 Uiso 0.382(3) 1 calc R U P A 2
H30F H 0.893460 0.121236 0.775226 0.142 Uiso 0.382(3) 1 calc R U P A 2
C31A C 0.6741(9) 0.1580(5) 0.8201(6) 0.075(5) Uani 0.382(3) 1 d . U P A 2
H31D H 0.712292 0.162078 0.837478 0.112 Uiso 0.382(3) 1 calc R U P A 2
H31E H 0.636920 0.152801 0.838212 0.112 Uiso 0.382(3) 1 calc R U P A 2
H31F H 0.667116 0.185566 0.803129 0.112 Uiso 0.382(3) 1 calc R U P A 2
C34A C 0.6709(8) 0.0664(5) 0.7401(6) 0.058(4) Uani 0.382(3) 1 d . U P A 2
H34A H 0.658298 0.049443 0.716092 0.069 Uiso 0.382(3) 1 calc R U P A 2
C35A C 0.6464(8) 0.1047(6) 0.7539(6) 0.045(3) Uani 0.382(3) 1 d . U P A 2
H35A H 0.611677 0.120982 0.741743 0.054 Uiso 0.382(3) 1 calc R U P A 2
C36A C 0.6829(7) 0.1185(4) 0.7926(6) 0.042(3) Uani 0.382(3) 1 d . U P A 2
C32A C 0.7287(7) 0.0877(4) 0.8016(5) 0.036(3) Uani 0.382(3) 1 d . . P A 2
H32A H 0.758907 0.086960 0.823850 0.043 Uiso 0.382(3) 1 calc R U P A 2
C33A C 0.7182(7) 0.0562(4) 0.7674(5) 0.047(4) Uani 0.382(3) 1 d . . P A 2
H33A H 0.742985 0.026943 0.765025 0.056 Uiso 0.382(3) 1 calc R U P A 2
F51 F 0.48826(10) -0.19391(6) 0.82824(7) 0.0254(5) Uani 1 1 d . . . . .
F52 F 0.57369(12) -0.24818(7) 0.86146(7) 0.0359(6) Uani 1 1 d . . . . .
F53 F 0.68886(12) -0.25844(8) 0.81922(8) 0.0420(6) Uani 1 1 d . . . . .
F54 F 0.71546(10) -0.21392(7) 0.74156(8) 0.0330(5) Uani 1 1 d . . . . .
F55 F 0.63210(10) -0.16027(6) 0.70787(7) 0.0252(5) Uani 1 1 d . . . . .
F56 F 0.44393(11) -0.11932(7) 0.65444(7) 0.0346(6) Uani 1 1 d . . . . .
F57 F 0.48750(14) -0.06082(9) 0.59850(9) 0.0539(8) Uani 1 1 d . . . . .
F58 F 0.59054(14) -0.01271(8) 0.62185(10) 0.0604(9) Uani 1 1 d . . . . .
F59 F 0.64857(12) -0.02504(7) 0.70440(10) 0.0496(7) Uani 1 1 d . . . . .
F60 F 0.60854(11) -0.08562(7) 0.76021(8) 0.0330(5) Uani 1 1 d . . . . .
C97 C 0.55653(17) -0.17244(11) 0.76786(11) 0.0183(7) Uani 1 1 d . . . . .
C98 C 0.54454(18) -0.19755(11) 0.80579(11) 0.0210(8) Uani 1 1 d . . . . .
C99 C 0.58747(19) -0.22583(12) 0.82367(12) 0.0252(8) Uani 1 1 d . . . . .
C100 C 0.64558(19) -0.23135(12) 0.80193(13) 0.0273(9) Uani 1 1 d . . . . .
C101 C 0.65898(17) -0.20876(12) 0.76332(12) 0.0242(8) Uani 1 1 d . . . . .
C102 C 0.61442(17) -0.18051(11) 0.74677(12) 0.0205(8) Uani 1 1 d . . . . .
C103 C 0.52480(18) -0.10676(11) 0.71004(12) 0.0225(8) Uani 1 1 d . . . . .
C104 C 0.49650(19) -0.09797(12) 0.66888(13) 0.0286(9) Uani 1 1 d . . . . .
C105 C 0.5177(2) -0.06692(14) 0.63844(14) 0.0369(10) Uani 1 1 d . . . . .
C106 C 0.5696(2) -0.04303(13) 0.65070(16) 0.0411(12) Uani 1 1 d . . . . .
C107 C 0.5984(2) -0.04959(13) 0.69190(15) 0.0371(11) Uani 1 1 d . . . . .
C108 C 0.57706(19) -0.08061(12) 0.72056(14) 0.0285(9) Uani 1 1 d . . . . .
B4 B 0.500000 -0.13984(18) 0.750000 0.0186(12) Uani 1 2 d S T P . .
F1 F 0.64609(10) 0.41832(6) 0.44472(7) 0.0232(5) Uani 1 1 d . . . . .
F2 F 0.69788(10) 0.48520(7) 0.40460(7) 0.0306(5) Uani 1 1 d . . . . .
F3 F 0.64796(12) 0.51688(8) 0.32615(8) 0.0412(6) Uani 1 1 d . . . . .
F4 F 0.54406(11) 0.47872(8) 0.28743(7) 0.0351(6) Uani 1 1 d . . . . .
F5 F 0.48908(10) 0.41360(7) 0.32743(7) 0.0286(5) Uani 1 1 d . . . . .
F6 F 0.54547(11) 0.33384(7) 0.33057(7) 0.0299(5) Uani 1 1 d . . . . .
F7 F 0.46359(13) 0.28206(7) 0.28919(8) 0.0384(6) Uani 1 1 d . . . . .
F8 F 0.34820(12) 0.26475(7) 0.32819(8) 0.0371(6) Uani 1 1 d . . . . .
F9 F 0.31590(11) 0.30233(7) 0.40881(8) 0.0344(6) Uani 1 1 d . . . . .
F10 F 0.39652(10) 0.35268(7) 0.45145(7) 0.0273(5) Uani 1 1 d . . . . .
F12 F 0.73897(11) 0.28913(8) 0.40386(9) 0.0422(6) Uani 1 1 d . . . . .
F13 F 0.70026(13) 0.23487(7) 0.47064(10) 0.0501(8) Uani 1 1 d . . . . .
F14 F 0.58399(12) 0.24654(7) 0.51136(9) 0.0427(7) Uani 1 1 d . . . . .
F15 F 0.50869(10) 0.30942(7) 0.48555(7) 0.0294(5) Uani 1 1 d . . . . .
F16 F 0.58562(9) 0.37397(6) 0.51851(7) 0.0226(4) Uani 1 1 d . . . . .
F17 F 0.54633(10) 0.42265(7) 0.58473(7) 0.0276(5) Uani 1 1 d . . . . .
F18 F 0.45065(11) 0.47977(7) 0.57092(8) 0.0347(6) Uani 1 1 d . . . . .
F19 F 0.39361(11) 0.48422(7) 0.48732(8) 0.0326(5) Uani 1 1 d . . . . .
F20 F 0.43031(10) 0.43360(7) 0.41934(7) 0.0270(5) Uani 1 1 d . . . . .
F61 F 0.66622(10) 0.35256(7) 0.37822(7) 0.0302(5) Uani 1 1 d . . . . .
C37 C 0.56551(17) 0.41123(11) 0.38774(11) 0.0191(7) Uani 1 1 d . . . . .
C38 C 0.61897(17) 0.43197(11) 0.40519(11) 0.0185(7) Uani 1 1 d . . . . .
C39 C 0.64693(17) 0.46626(12) 0.38521(12) 0.0233(8) Uani 1 1 d . . . . .
C40 C 0.62146(18) 0.48241(12) 0.34554(13) 0.0268(9) Uani 1 1 d . . . . .
C41 C 0.56885(19) 0.46348(13) 0.32638(12) 0.0262(8) Uani 1 1 d . . . . .
C42 C 0.54204(17) 0.42908(11) 0.34788(12) 0.0214(8) Uani 1 1 d . . . . .
C43 C 0.47542(17) 0.34715(11) 0.39279(12) 0.0212(8) Uani 1 1 d . . . . .
C44 C 0.48842(18) 0.32736(12) 0.35122(12) 0.0242(8) Uani 1 1 d . . . . .
C45 C 0.4477(2) 0.30021(12) 0.32907(12) 0.0271(9) Uani 1 1 d . . . . .
C46 C 0.3888(2) 0.29200(12) 0.34878(13) 0.0288(9) Uani 1 1 d . . . . .
C47 C 0.37276(18) 0.31074(12) 0.38928(13) 0.0258(8) Uani 1 1 d . . . . .
C48 C 0.41595(18) 0.33708(12) 0.41042(12) 0.0238(8) Uani 1 1 d . . . . .
C49 C 0.58397(18) 0.33548(11) 0.43193(12) 0.0222(8) Uani 1 1 d . . . . .
C50 C 0.64252(18) 0.32780(12) 0.41187(12) 0.0241(8) Uani 1 1 d . . . . .
C51 C 0.68199(19) 0.29452(12) 0.42438(14) 0.0298(9) Uani 1 1 d . . . . .
C52 C 0.6625(2) 0.26726(12) 0.45784(14) 0.0340(10) Uani 1 1 d . . . . .
C53 C 0.6040(2) 0.27300(12) 0.47823(13) 0.0305(9) Uani 1 1 d . . . . .
C54 C 0.56619(18) 0.30587(11) 0.46435(12) 0.0244(8) Uani 1 1 d . . . . .
C55 C 0.50956(17) 0.40015(11) 0.46467(12) 0.0203(8) Uani 1 1 d . . . . .
C56 C 0.53684(16) 0.40005(11) 0.50777(12) 0.0189(7) Uani 1 1 d . . . . .
C57 C 0.51833(17) 0.42605(11) 0.54352(12) 0.0213(8) Uani 1 1 d . . . . .
C58 C 0.47003(18) 0.45467(11) 0.53664(12) 0.0241(8) Uani 1 1 d . . . . .
C59 C 0.44164(17) 0.45655(11) 0.49455(13) 0.0244(8) Uani 1 1 d . . . . .
C60 C 0.46086(17) 0.43004(11) 0.45989(12) 0.0216(8) Uani 1 1 d . . . . .
B1 B 0.5330(2) 0.37361(13) 0.41882(13) 0.0199(8) Uani 1 1 d . . . . .
F41 F 0.63703(10) 0.39895(6) 0.78219(7) 0.0239(5) Uani 1 1 d . . . . .
F42 F 0.71368(10) 0.45600(7) 0.74670(7) 0.0298(5) Uani 1 1 d . . . . .
F43 F 0.67389(11) 0.50592(7) 0.67628(8) 0.0338(6) Uani 1 1 d . . . . .
F44 F 0.55503(11) 0.49479(7) 0.64049(7) 0.0298(5) Uani 1 1 d . . . . .
F45 F 0.47817(10) 0.43462(6) 0.67311(7) 0.0235(5) Uani 1 1 d . . . . .
F46 F 0.54997(10) 0.35723(6) 0.65384(7) 0.0256(5) Uani 1 1 d . . . . .
F47 F 0.50963(12) 0.29388(7) 0.60331(7) 0.0357(6) Uani 1 1 d . . . . .
F48 F 0.41019(13) 0.24497(7) 0.63167(9) 0.0449(7) Uani 1 1 d . . . . .
F49 F 0.35035(12) 0.26267(7) 0.71243(8) 0.0396(6) Uani 1 1 d . . . . .
F50 F 0.38998(10) 0.32647(7) 0.76410(7) 0.0264(5) Uani 1 1 d . . . . .
C85 C 0.55361(17) 0.41256(11) 0.72853(11) 0.0179(7) Uani 1 1 d . . . . .
C86 C 0.61398(17) 0.42068(11) 0.74587(11) 0.0190(7) Uani 1 1 d . . . . .
C87 C 0.65467(17) 0.45072(12) 0.72869(12) 0.0226(8) Uani 1 1 d . . . . .
C88 C 0.63495(18) 0.47588(11) 0.69310(12) 0.0243(8) Uani 1 1 d . . . . .
C89 C 0.57508(18) 0.46995(11) 0.67481(12) 0.0231(8) Uani 1 1 d . . . . .
C90 C 0.53652(17) 0.43882(11) 0.69261(11) 0.0193(7) Uani 1 1 d . . . . .
C91 C 0.47153(17) 0.34617(11) 0.71199(11) 0.0190(7) Uani 1 1 d . . . . .
C92 C 0.49957(18) 0.33541(11) 0.67041(12) 0.0216(8) Uani 1 1 d . . . . .
C93 C 0.48027(19) 0.30201(12) 0.64305(12) 0.0258(8) Uani 1 1 d . . . . .
C94 C 0.4304(2) 0.27751(12) 0.65746(13) 0.0312(9) Uani 1 1 d . . . . .
C95 C 0.40002(19) 0.28651(12) 0.69816(13) 0.0268(9) Uani 1 1 d . . . . .
C96 C 0.42100(18) 0.31985(12) 0.72404(12) 0.0234(8) Uani 1 1 d . . . . .
B3 B 0.500000 0.37992(17) 0.750000 0.0164(11) Uani 1 2 d S T P . .
F21 F 0.55781(11) 0.14446(8) 0.47680(7) 0.0326(5) Uani 1 1 d . . . . .
F22 F 0.50206(13) 0.20328(9) 0.42691(8) 0.0484(7) Uani 1 1 d . . . . .
F23 F 0.39789(14) 0.24579(8) 0.45901(10) 0.0550(8) Uani 1 1 d . . . . .
F24 F 0.34857(12) 0.22532(7) 0.54225(9) 0.0469(7) Uani 1 1 d . . . . .
F25 F 0.40689(11) 0.16879(7) 0.59472(8) 0.0324(5) Uani 1 1 d . . . . .
F26 F 0.63368(10) 0.17284(6) 0.54763(7) 0.0244(5) Uani 1 1 d . . . . .
F27 F 0.68573(11) 0.23968(7) 0.58785(8) 0.0363(6) Uani 1 1 d . . . . .
F28 F 0.64352(12) 0.26566(8) 0.67138(9) 0.0469(7) Uani 1 1 d . . . . .
F29 F 0.54696(12) 0.22303(8) 0.71352(8) 0.0406(6) Uani 1 1 d . . . . .
F30 F 0.49228(11) 0.15785(7) 0.67351(7) 0.0309(5) Uani 1 1 d . . . . .
F31 F 0.55979(11) 0.08292(7) 0.66193(7) 0.0325(5) Uani 1 1 d . . . . .
F32 F 0.49690(15) 0.02308(8) 0.70562(8) 0.0503(7) Uani 1 1 d . . . . .
F33 F 0.38228(16) -0.00484(9) 0.67415(9) 0.0611(9) Uani 1 1 d . . . . .
F34 F 0.32999(13) 0.03212(8) 0.59827(9) 0.0484(7) Uani 1 1 d . . . . .
F35 F 0.39083(10) 0.09181(7) 0.55390(7) 0.0281(5) Uani 1 1 d . . . . .
F36 F 0.66221(10) 0.10187(7) 0.60552(7) 0.0299(5) Uani 1 1 d . . . . .
F37 F 0.72555(11) 0.03571(7) 0.57676(8) 0.0355(6) Uani 1 1 d . . . . .
F38 F 0.67867(12) -0.01395(7) 0.50811(8) 0.0400(6) Uani 1 1 d . . . . .
F39 F 0.56368(11) 0.00500(7) 0.46947(7) 0.0321(5) Uani 1 1 d . . . . .
F40 F 0.49560(10) 0.06972(7) 0.50049(7) 0.0261(5) Uani 1 1 d . . . . .
C61 C 0.48616(18) 0.15353(11) 0.53921(12) 0.0233(8) Uani 1 1 d . . . . .
C62 C 0.50642(18) 0.16365(12) 0.49549(13) 0.0264(8) Uani 1 1 d . . . . .
C63 C 0.4776(2) 0.19451(13) 0.46820(13) 0.0326(10) Uani 1 1 d . . . . .
C64 C 0.4255(2) 0.21559(13) 0.48517(16) 0.0389(12) Uani 1 1 d . . . . .
C65 C 0.4017(2) 0.20590(13) 0.52667(15) 0.0340(10) Uani 1 1 d . . . . .
C66 C 0.43185(18) 0.17591(11) 0.55358(14) 0.0278(9) Uani 1 1 d . . . . .
C67 C 0.56036(17) 0.16130(11) 0.60796(11) 0.0199(8) Uani 1 1 d . . . . .
C68 C 0.60998(18) 0.18438(11) 0.58869(12) 0.0218(8) Uani 1 1 d . . . . .
C69 C 0.63786(18) 0.21878(12) 0.60898(13) 0.0271(9) Uani 1 1 d . . . . .
C70 C 0.6166(2) 0.23191(13) 0.65104(14) 0.0326(10) Uani 1 1 d . . . . .
C71 C 0.56822(19) 0.21068(13) 0.67222(13) 0.0290(9) Uani 1 1 d . . . . .
C72 C 0.54077(18) 0.17636(12) 0.65031(12) 0.0233(8) Uani 1 1 d . . . . .
C73 C 0.47875(18) 0.09211(11) 0.60597(12) 0.0213(8) Uani 1 1 d . . . . .
C74 C 0.5018(2) 0.07209(12) 0.64512(12) 0.0269(9) Uani 1 1 d . . . . .
C75 C 0.4707(2) 0.04069(13) 0.66805(13) 0.0357(10) Uani 1 1 d . . . . .
C76 C 0.4130(2) 0.02663(13) 0.65250(14) 0.0398(11) Uani 1 1 d . . . . .
C77 C 0.3867(2) 0.04522(13) 0.61412(14) 0.0341(10) Uani 1 1 d . . . . .
C78 C 0.41971(18) 0.07662(11) 0.59195(12) 0.0240(8) Uani 1 1 d . . . . .
C79 C 0.57484(17) 0.08977(11) 0.55435(12) 0.0206(8) Uani 1 1 d . . . . .
C80 C 0.63439(18) 0.07912(11) 0.57164(12) 0.0232(8) Uani 1 1 d . . . . .
C81 C 0.66881(18) 0.04467(12) 0.55704(13) 0.0265(9) Uani 1 1 d . . . . .
C82 C 0.64515(19) 0.01979(11) 0.52270(13) 0.0273(9) Uani 1 1 d . . . . .
C83 C 0.58702(19) 0.02913(11) 0.50341(12) 0.0247(8) Uani 1 1 d . . . . .
C84 C 0.55343(18) 0.06319(11) 0.51956(12) 0.0222(8) Uani 1 1 d . . . . .
B2 B 0.5248(2) 0.12439(13) 0.57696(13) 0.0192(8) 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'
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
C9 Fe1 C2 147.97(18) . . ?
C9 Fe1 C1 167.27(17) . . ?
C2 Fe1 C1 42.61(15) . . ?
C9 Fe1 C8 39.36(17) . . ?
C2 Fe1 C8 118.77(16) . . ?
C1 Fe1 C8 152.31(15) . . ?
C9 Fe1 C10 44.01(17) . . ?
C2 Fe1 C10 167.46(16) . . ?
C1 Fe1 C10 126.38(16) . . ?
C8 Fe1 C10 68.35(16) . . ?
C9 Fe1 C5 131.32(17) . . ?
C2 Fe1 C5 65.47(15) . . ?
C1 Fe1 C5 38.04(14) . . ?
C8 Fe1 C5 168.45(15) . . ?
C10 Fe1 C5 109.73(16) . . ?
C9 Fe1 C7 65.14(16) . . ?
C2 Fe1 C7 116.16(15) . . ?
C1 Fe1 C7 120.42(14) . . ?
C8 Fe1 C7 40.76(15) . . ?
C10 Fe1 C7 61.46(15) . . ?
C5 Fe1 C7 149.23(15) . . ?
C9 Fe1 C4 110.05(16) . . ?
C2 Fe1 C4 62.10(15) . . ?
C1 Fe1 C4 66.52(14) . . ?
C8 Fe1 C4 129.17(15) . . ?
C10 Fe1 C4 122.80(15) . . ?
C5 Fe1 C4 41.45(15) . . ?
C7 Fe1 C4 168.98(15) . . ?
C9 Fe1 C3 115.29(16) . . ?
C2 Fe1 C3 39.00(15) . . ?
C1 Fe1 C3 69.80(14) . . ?
C8 Fe1 C3 108.63(15) . . ?
C10 Fe1 C3 151.76(15) . . ?
C5 Fe1 C3 67.30(15) . . ?
C7 Fe1 C3 135.16(15) . . ?
C4 Fe1 C3 36.30(14) . . ?
C9 Fe1 C6 68.33(16) . . ?
C2 Fe1 C6 133.95(14) . . ?
C1 Fe1 C6 108.58(14) . . ?
C8 Fe1 C6 68.30(15) . . ?
C10 Fe1 C6 36.39(14) . . ?
C5 Fe1 C6 117.43(15) . . ?
C7 Fe1 C6 37.21(13) . . ?
C4 Fe1 C6 152.18(14) . . ?
C3 Fe1 C6 170.73(14) . . ?
C5 C1 C2 103.8(3) . . ?
C5 C1 C11 125.6(3) . . ?
C2 C1 C11 130.6(3) . . ?
C5 C1 Fe1 73.0(2) . . ?
C2 C1 Fe1 67.71(19) . . ?
C11 C1 Fe1 123.3(3) . . ?
C3 C2 C1 114.9(3) . . ?
C3 C2 Fe1 78.6(2) . . ?
C1 C2 Fe1 69.69(19) . . ?
C3 C2 H2 122.6 . . ?
C1 C2 H2 122.6 . . ?
Fe1 C2 H2 120.4 . . ?
C4 C3 C2 101.4(3) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 Fe1 62.3(2) . . ?
C4 C3 H3 129.3 . . ?
C2 C3 H3 129.3 . . ?
Fe1 C3 H3 129.2 . . ?
C3 C4 C5 111.7(3) . . ?
C3 C4 Fe1 73.4(2) . . ?
C5 C4 Fe1 65.8(2) . . ?
C3 C4 H4 124.2 . . ?
C5 C4 H4 124.2 . . ?
Fe1 C4 H4 128.3 . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 Fe1 69.0(2) . . ?
C4 C5 Fe1 72.8(2) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 124.0 . . ?
C10 C6 C7 100.6(3) . . ?
C10 C6 C12 128.1(3) . . ?
C7 C6 C12 131.2(3) . . ?
C10 C6 Fe1 62.2(2) . . ?
C7 C6 Fe1 66.6(2) . . ?
C12 C6 Fe1 131.3(2) . . ?
C6 C7 C8 114.9(3) . . ?
C6 C7 Fe1 76.2(2) . . ?
C8 C7 Fe1 65.2(2) . . ?
C6 C7 H7 122.6 . . ?
C8 C7 H7 122.6 . . ?
Fe1 C7 H7 127.8 . . ?
C9 C8 C7 103.8(4) . . ?
C9 C8 Fe1 65.9(2) . . ?
C7 C8 Fe1 74.1(2) . . ?
C9 C8 H8 128.1 . . ?
C7 C8 H8 128.1 . . ?
Fe1 C8 H8 123.6 . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 Fe1 74.8(2) . . ?
C10 C9 Fe1 72.1(2) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C6 C10 C9 112.7(4) . . ?
C6 C10 Fe1 81.4(2) . . ?
C9 C10 Fe1 63.9(2) . . ?
C6 C10 H10 123.7 . . ?
C9 C10 H10 123.7 . . ?
Fe1 C10 H10 122.1 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 Fe2 C22 149.71(19) . . ?
C15 Fe2 C14 43.1(2) . . ?
C22 Fe2 C14 166.5(2) . . ?
C15 Fe2 C18 166.99(18) . . ?
C22 Fe2 C18 41.19(17) . . ?
C14 Fe2 C18 127.20(19) . . ?
C15 Fe2 C16 38.40(17) . . ?
C22 Fe2 C16 121.55(16) . . ?
C14 Fe2 C16 65.58(18) . . ?
C18 Fe2 C16 153.27(17) . . ?
C15 Fe2 C19 131.04(18) . . ?
C22 Fe2 C19 63.65(16) . . ?
C14 Fe2 C19 112.10(17) . . ?
C18 Fe2 C19 38.48(16) . . ?
C16 Fe2 C19 167.24(18) . . ?
C15 Fe2 C21 115.56(18) . . ?
C22 Fe2 C21 40.45(16) . . ?
C14 Fe2 C21 151.36(18) . . ?
C18 Fe2 C21 69.47(16) . . ?
C16 Fe2 C21 111.01(16) . . ?
C19 Fe2 C21 64.48(16) . . ?
C15 Fe2 C17 65.78(18) . . ?
C22 Fe2 C17 115.70(16) . . ?
C14 Fe2 C17 61.03(16) . . ?
C18 Fe2 C17 119.86(17) . . ?
C16 Fe2 C17 40.53(17) . . ?
C19 Fe2 C17 150.69(18) . . ?
C21 Fe2 C17 136.10(15) . . ?
C15 Fe2 C20 109.20(18) . . ?
C22 Fe2 C20 63.14(16) . . ?
C14 Fe2 C20 122.85(17) . . ?
C18 Fe2 C20 67.31(17) . . ?
C16 Fe2 C20 129.43(18) . . ?
C19 Fe2 C20 40.05(17) . . ?
C21 Fe2 C20 35.56(15) . . ?
C17 Fe2 C20 168.88(16) . . ?
C15 Fe2 C13 69.20(18) . . ?
C22 Fe2 C13 131.47(17) . . ?
C14 Fe2 C13 37.78(17) . . ?
C18 Fe2 C13 107.93(17) . . ?
C16 Fe2 C13 66.66(17) . . ?
C19 Fe2 C13 119.94(17) . . ?
C21 Fe2 C13 169.94(14) . . ?
C17 Fe2 C13 36.09(14) . . ?
C20 Fe2 C13 153.37(15) . . ?
C17 C13 C14 100.6(4) . . ?
C17 C13 C23 129.6(4) . . ?
C14 C13 C23 129.8(4) . . ?
C17 C13 Fe2 69.4(2) . . ?
C14 C13 Fe2 61.4(2) . . ?
C23 C13 Fe2 131.1(3) . . ?
C13 C14 C15 114.7(4) . . ?
C13 C14 Fe2 80.8(3) . . ?
C15 C14 Fe2 66.6(2) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
Fe2 C14 H14 121.1 . . ?
C16 C15 C14 104.7(4) . . ?
C16 C15 Fe2 75.0(2) . . ?
C14 C15 Fe2 70.3(2) . . ?
C16 C15 H15 127.2 . . ?
C14 C15 H15 127.2 . . ?
Fe2 C15 H15 127.2 . . ?
C15 C16 C17 107.4(4) . . ?
C15 C16 Fe2 66.6(2) . . ?
C17 C16 Fe2 74.5(2) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
Fe2 C16 H16 124.2 . . ?
C13 C17 C16 112.6(4) . . ?
C13 C17 Fe2 74.5(3) . . ?
C16 C17 Fe2 65.0(2) . . ?
C13 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
Fe2 C17 H17 128.5 . . ?
C19 C18 C22 101.1(4) . . ?
C19 C18 C24 127.7(4) . . ?
C22 C18 C24 131.3(4) . . ?
C19 C18 Fe2 72.9(2) . . ?
C22 C18 Fe2 66.3(2) . . ?
C24 C18 Fe2 122.8(3) . . ?
C18 C19 C20 111.9(4) . . ?
C18 C19 Fe2 68.6(2) . . ?
C20 C19 Fe2 73.6(2) . . ?
C18 C19 H19 124.0 . . ?
C20 C19 H19 124.0 . . ?
Fe2 C19 H19 125.3 . . ?
C21 C20 C19 108.1(4) . . ?
C21 C20 Fe2 70.7(2) . . ?
C19 C20 Fe2 66.4(2) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe2 C20 H20 128.6 . . ?
C20 C21 C22 104.3(4) . . ?
C20 C21 Fe2 73.8(2) . . ?
C22 C21 Fe2 62.4(2) . . ?
C20 C21 H21 127.8 . . ?
C22 C21 H21 127.8 . . ?
Fe2 C21 H21 127.3 . . ?
C18 C22 C21 114.6(4) . . ?
C18 C22 Fe2 72.5(2) . . ?
C21 C22 Fe2 77.1(2) . . ?
C18 C22 H22 122.6 . . ?
C21 C22 H22 122.6 . . ?
Fe2 C22 H22 122.6 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 Fe3 C32 146.0(3) . . ?
C28 Fe3 C29 42.5(3) . . ?
C32 Fe3 C29 170.3(3) . . ?
C28 Fe3 C36 168.7(4) . . ?
C32 Fe3 C36 43.4(4) . . ?
C29 Fe3 C36 129.1(3) . . ?
C28 Fe3 C33 118.8(4) . . ?
C32 Fe3 C33 36.7(4) . . ?
C29 Fe3 C33 151.8(3) . . ?
C36 Fe3 C33 65.1(4) . . ?
C28 Fe3 C34 114.1(3) . . ?
C32 Fe3 C34 64.6(4) . . ?
C29 Fe3 C34 119.4(3) . . ?
C36 Fe3 C34 61.2(4) . . ?
C33 Fe3 C34 40.2(4) . . ?
C28 Fe3 C25 63.7(4) . . ?
C32 Fe3 C25 136.0(5) . . ?
C29 Fe3 C25 36.3(4) . . ?
C36 Fe3 C25 114.4(4) . . ?
C33 Fe3 C25 170.4(4) . . ?
C34 Fe3 C25 148.9(4) . . ?
C28 Fe3 C27 39.8(3) . . ?
C32 Fe3 C27 114.8(3) . . ?
C29 Fe3 C27 69.3(3) . . ?
C36 Fe3 C27 150.9(4) . . ?
C33 Fe3 C27 110.4(4) . . ?
C34 Fe3 C27 135.2(3) . . ?
C25 Fe3 C27 65.0(4) . . ?
C28 Fe3 C35 132.4(3) . . ?
C32 Fe3 C35 68.2(4) . . ?
C29 Fe3 C35 109.4(3) . . ?
C36 Fe3 C35 37.6(4) . . ?
C33 Fe3 C35 65.6(4) . . ?
C34 Fe3 C35 35.8(4) . . ?
C25 Fe3 C35 120.5(4) . . ?
C27 Fe3 C35 169.6(3) . . ?
C28 Fe3 C26 62.2(3) . . ?
C32 Fe3 C26 113.2(4) . . ?
C29 Fe3 C26 64.4(3) . . ?
C36 Fe3 C26 124.2(3) . . ?
C33 Fe3 C26 132.6(3) . . ?
C34 Fe3 C26 170.7(4) . . ?
C25 Fe3 C26 38.9(4) . . ?
C27 Fe3 C26 36.3(3) . . ?
C35 Fe3 C26 153.2(4) . . ?
C29 C25 C26 109.8(7) . . ?
C29 C25 C30 121.6(9) . . ?
C26 C25 C30 128.7(9) . . ?
C29 C25 Fe3 66.2(4) . . ?
C26 C25 Fe3 72.5(5) . . ?
C30 C25 Fe3 127.5(7) . . ?
C27 C26 C25 111.3(7) . . ?
C27 C26 Fe3 70.7(5) . . ?
C25 C26 Fe3 68.6(5) . . ?
C27 C26 H26 124.4 . . ?
C25 C26 H26 124.4 . . ?
Fe3 C26 H26 128.0 . . ?
C26 C27 C28 101.1(7) . . ?
C26 C27 Fe3 73.0(5) . . ?
C28 C27 Fe3 60.8(4) . . ?
C26 C27 H27 129.5 . . ?
C28 C27 H27 129.5 . . ?
Fe3 C27 H27 127.8 . . ?
C27 C28 C29 113.6(6) . . ?
C27 C28 Fe3 79.3(4) . . ?
C29 C28 Fe3 71.9(4) . . ?
C27 C28 H28 123.0 . . ?
C29 C28 H28 123.0 . . ?
Fe3 C28 H28 123.0 . . ?
C25 C29 C28 104.2(7) . . ?
C25 C29 Fe3 77.5(5) . . ?
C28 C29 Fe3 65.6(4) . . ?
C25 C29 H29 127.9 . . ?
C28 C29 H29 127.9 . . ?
Fe3 C29 H29 120.9 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 H31A 109.5 . . ?
C36 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C36 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C36 104.7(10) . . ?
C33 C32 Fe3 74.5(6) . . ?
C36 C32 Fe3 68.6(4) . . ?
C33 C32 H32 127.7 . . ?
C36 C32 H32 127.7 . . ?
Fe3 C32 H32 121.2 . . ?
C32 C33 C34 108.3(9) . . ?
C32 C33 Fe3 68.8(6) . . ?
C34 C33 Fe3 72.6(5) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe3 C33 H33 124.4 . . ?
C35 C34 C33 112.3(9) . . ?
C35 C34 Fe3 74.0(5) . . ?
C33 C34 Fe3 67.2(5) . . ?
C35 C34 H34 123.9 . . ?
C33 C34 H34 123.9 . . ?
Fe3 C34 H34 126.4 . . ?
C34 C35 C36 103.4(10) . . ?
C34 C35 Fe3 70.2(6) . . ?
C36 C35 Fe3 64.1(5) . . ?
C34 C35 H35 128.3 . . ?
C36 C35 H35 128.3 . . ?
Fe3 C35 H35 128.8 . . ?
C31 C36 C35 125.5(11) . . ?
C31 C36 C32 123.1(10) . . ?
C35 C36 C32 111.4(9) . . ?
C31 C36 Fe3 119.0(7) . . ?
C35 C36 Fe3 78.3(5) . . ?
C32 C36 Fe3 68.0(4) . . ?
C29A Fe3A C33A 168.1(8) . . ?
C29A Fe3A C34A 149.4(8) . . ?
C33A Fe3A C34A 40.5(7) . . ?
C29A Fe3A C25A 48.2(10) . . ?
C33A Fe3A C25A 124.8(10) . . ?
C34A Fe3A C25A 158.6(11) . . ?
C29A Fe3A C35A 120.8(8) . . ?
C33A Fe3A C35A 62.9(7) . . ?
C34A Fe3A C35A 37.5(6) . . ?
C25A Fe3A C35A 162.6(10) . . ?
C29A Fe3A C28A 41.1(7) . . ?
C33A Fe3A C28A 150.4(7) . . ?
C34A Fe3A C28A 116.4(8) . . ?
C25A Fe3A C28A 69.6(10) . . ?
C35A Fe3A C28A 111.8(7) . . ?
C29A Fe3A C26A 63.9(7) . . ?
C33A Fe3A C26A 116.4(7) . . ?
C34A Fe3A C26A 129.3(7) . . ?
C25A Fe3A C26A 33.8(9) . . ?
C35A Fe3A C26A 162.0(7) . . ?
C28A Fe3A C26A 58.9(7) . . ?
C29A Fe3A C36A 113.9(7) . . ?
C33A Fe3A C36A 60.5(6) . . ?
C34A Fe3A C36A 65.5(7) . . ?
C25A Fe3A C36A 126.0(10) . . ?
C35A Fe3A C36A 40.7(6) . . ?
C28A Fe3A C36A 136.3(7) . . ?
C26A Fe3A C36A 156.6(7) . . ?
C29A Fe3A C32A 129.8(7) . . ?
C33A Fe3A C32A 39.4(6) . . ?
C34A Fe3A C32A 68.7(7) . . ?
C25A Fe3A C32A 109.5(10) . . ?
C35A Fe3A C32A 65.6(6) . . ?
C28A Fe3A C32A 168.9(6) . . ?
C26A Fe3A C32A 126.6(6) . . ?
C36A Fe3A C32A 34.9(5) . . ?
C29A Fe3A C27A 64.6(7) . . ?
C33A Fe3A C27A 123.5(6) . . ?
C34A Fe3A C27A 108.3(7) . . ?
C25A Fe3A C27A 64.4(10) . . ?
C35A Fe3A C27A 126.9(7) . . ?
C28A Fe3A C27A 33.7(6) . . ?
C26A Fe3A C27A 36.7(6) . . ?
C36A Fe3A C27A 166.2(6) . . ?
C32A Fe3A C27A 156.6(5) . . ?
C26A C25A C30A 146(3) . . ?
C26A C25A C29A 98(2) . . ?
C30A C25A C29A 116(2) . . ?
C26A C25A Fe3A 77.7(14) . . ?
C30A C25A Fe3A 118.6(18) . . ?
C29A C25A Fe3A 62.0(9) . . ?
C25A C26A C27A 124(2) . . ?
C25A C26A Fe3A 68.4(13) . . ?
C27A C26A Fe3A 77.8(11) . . ?
C25A C26A H26A 117.3 . . ?
C27A C26A H26A 117.3 . . ?
Fe3A C26A H26A 117.3 . . ?
C28A C27A C26A 102.3(19) . . ?
C28A C27A Fe3A 66.1(13) . . ?
C26A C27A Fe3A 65.6(10) . . ?
C28A C27A H27A 128.9 . . ?
C26A C27A H27A 128.9 . . ?
Fe3A C27A H27A 130.8 . . ?
C27A C28A C29A 113(2) . . ?
C27A C28A Fe3A 80.3(14) . . ?
C29A C28A Fe3A 61.4(9) . . ?
C27A C28A H28A 123.4 . . ?
C29A C28A H28A 123.4 . . ?
Fe3A C28A H28A 126.0 . . ?
C28A C29A C25A 102.3(18) . . ?
C28A C29A Fe3A 77.5(10) . . ?
C25A C29A Fe3A 69.8(10) . . ?
C28A C29A H29A 127.9 . . ?
C25A C29A H29A 127.9 . . ?
Fe3A C29A H29A 127.9 . . ?
C25A C30A H30D 109.5 . . ?
C25A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C25A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C36A C31A H31D 109.5 . . ?
C36A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C36A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C35A C34A C33A 105.1(17) . . ?
C35A C34A Fe3A 76.7(9) . . ?
C33A C34A Fe3A 69.6(9) . . ?
C35A C34A H34A 127.4 . . ?
C33A C34A H34A 127.4 . . ?
Fe3A C34A H34A 118.5 . . ?
C34A C35A C36A 107.8(16) . . ?
C34A C35A Fe3A 65.8(9) . . ?
C36A C35A Fe3A 74.9(9) . . ?
C34A C35A H35A 126.1 . . ?
C36A C35A H35A 126.1 . . ?
Fe3A C35A H35A 124.7 . . ?
C32A C36A C31A 119.2(18) . . ?
C32A C36A C35A 111.0(15) . . ?
C31A C36A C35A 129.8(16) . . ?
C32A C36A Fe3A 73.4(10) . . ?
C31A C36A Fe3A 130.9(11) . . ?
C35A C36A Fe3A 64.4(10) . . ?
C36A C32A C33A 98.9(15) . . ?
C36A C32A Fe3A 71.7(10) . . ?
C33A C32A Fe3A 58.9(7) . . ?
C36A C32A H32A 130.5 . . ?
C33A C32A H32A 130.5 . . ?
Fe3A C32A H32A 129.7 . . ?
C34A C33A C32A 117.2(15) . . ?
C34A C33A Fe3A 69.9(9) . . ?
C32A C33A Fe3A 81.7(7) . . ?
C34A C33A H33A 121.3 . . ?
C32A C33A H33A 121.3 . . ?
Fe3A C33A H33A 121.3 . . ?
C102 C97 C98 118.0(3) . . ?
C102 C97 B4 124.0(3) . . ?
C98 C97 B4 117.8(3) . . ?
C99 C98 F51 113.3(3) . . ?
C99 C98 C97 123.5(3) . . ?
F51 C98 C97 123.1(3) . . ?
C98 C99 F52 120.8(3) . . ?
C98 C99 C100 115.9(3) . . ?
F52 C99 C100 123.3(3) . . ?
F53 C100 C99 117.0(4) . . ?
F53 C100 C101 120.1(4) . . ?
C99 C100 C101 122.9(3) . . ?
C102 C101 F54 117.5(3) . . ?
C102 C101 C100 118.9(3) . . ?
F54 C101 C100 123.6(3) . . ?
C101 C102 C97 120.6(3) . . ?
C101 C102 F55 114.4(3) . . ?
C97 C102 F55 124.9(3) . . ?
C108 C103 C104 116.4(3) . . ?
C108 C103 B4 112.3(3) . . ?
C104 C103 B4 131.0(3) . . ?
F56 C104 C105 108.7(4) . . ?
F56 C104 C103 123.9(3) . . ?
C105 C104 C103 127.4(4) . . ?
C106 C105 C104 112.8(4) . . ?
C106 C105 F57 123.3(4) . . ?
C104 C105 F57 123.8(4) . . ?
C105 C106 F58 113.7(4) . . ?
C105 C106 C107 121.8(4) . . ?
F58 C106 C107 124.4(4) . . ?
F59 C107 C108 114.5(4) . . ?
F59 C107 C106 121.7(4) . . ?
C108 C107 C106 123.8(4) . . ?
C107 C108 C103 117.8(4) . . ?
C107 C108 F60 120.6(4) . . ?
C103 C108 F60 121.6(3) . . ?
C97 B4 C97 108.2(4) . 3_656 ?
C97 B4 C103 112.16(17) . . ?
C97 B4 C103 107.17(18) 3_656 . ?
C97 B4 C103 107.17(18) . 3_656 ?
C97 B4 C103 112.16(17) 3_656 3_656 ?
C103 B4 C103 110.0(4) . 3_656 ?
C38 C37 C42 117.8(3) . . ?
C38 C37 B1 112.7(3) . . ?
C42 C37 B1 129.1(3) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 F1 117.2(3) . . ?
C37 C38 F1 123.3(3) . . ?
C38 C39 F2 116.0(3) . . ?
C38 C39 C40 120.2(3) . . ?
F2 C39 C40 123.8(3) . . ?
F3 C40 C41 116.0(3) . . ?
F3 C40 C39 120.5(3) . . ?
C41 C40 C39 123.5(3) . . ?
C42 C41 C40 114.1(4) . . ?
C42 C41 F4 122.0(3) . . ?
C40 C41 F4 123.9(3) . . ?
C41 C42 F5 110.1(3) . . ?
C41 C42 C37 124.9(3) . . ?
F5 C42 C37 125.0(3) . . ?
C48 C43 C44 116.4(3) . . ?
C48 C43 B1 123.0(3) . . ?
C44 C43 B1 120.0(3) . . ?
C45 C44 F6 112.0(3) . . ?
C45 C44 C43 125.5(4) . . ?
F6 C44 C43 122.5(3) . . ?
C44 C45 C46 114.6(4) . . ?
C44 C45 F7 122.4(4) . . ?
C46 C45 F7 123.0(3) . . ?
F8 C46 C45 116.1(4) . . ?
F8 C46 C47 121.2(4) . . ?
C45 C46 C47 122.7(3) . . ?
C48 C47 F9 117.0(4) . . ?
C48 C47 C46 120.1(4) . . ?
F9 C47 C46 122.9(3) . . ?
C47 C48 C43 120.7(4) . . ?
C47 C48 F10 116.0(3) . . ?
C43 C48 F10 123.3(3) . . ?
C54 C49 C50 118.2(3) . . ?
C54 C49 B1 116.4(3) . . ?
C50 C49 B1 125.2(3) . . ?
C51 C50 F61 112.8(4) . . ?
C51 C50 C49 121.4(4) . . ?
F61 C50 C49 125.7(3) . . ?
C50 C51 F12 118.6(4) . . ?
C50 C51 C52 117.6(4) . . ?
F12 C51 C52 123.8(3) . . ?
F13 C52 C51 118.6(4) . . ?
F13 C52 C53 118.4(4) . . ?
C51 C52 C53 123.1(3) . . ?
C54 C53 F14 118.9(4) . . ?
C54 C53 C52 117.2(4) . . ?
F14 C53 C52 123.9(3) . . ?
C53 C54 F15 114.3(4) . . ?
C53 C54 C49 122.5(4) . . ?
F15 C54 C49 123.2(3) . . ?
C60 C55 C56 113.3(3) . . ?
C60 C55 B1 114.1(3) . . ?
C56 C55 B1 132.3(3) . . ?
F16 C56 C57 108.0(3) . . ?
F16 C56 C55 122.6(3) . . ?
C57 C56 C55 129.4(3) . . ?
C58 C57 C56 114.1(3) . . ?
C58 C57 F17 120.2(3) . . ?
C56 C57 F17 125.7(3) . . ?
C57 C58 F18 115.2(3) . . ?
C57 C58 C59 118.8(3) . . ?
F18 C58 C59 125.9(3) . . ?
F19 C59 C60 114.8(3) . . ?
F19 C59 C58 119.6(3) . . ?
C60 C59 C58 125.6(3) . . ?
C55 C60 C59 118.8(3) . . ?
C55 C60 F20 118.8(3) . . ?
C59 C60 F20 122.5(3) . . ?
C49 B1 C37 110.4(3) . . ?
C49 B1 C43 107.1(3) . . ?
C37 B1 C43 108.2(3) . . ?
C49 B1 C55 106.3(3) . . ?
C37 B1 C55 109.5(3) . . ?
C43 B1 C55 115.3(3) . . ?
C86 C85 C90 117.0(3) . . ?
C86 C85 B3 123.8(3) . . ?
C90 C85 B3 118.7(3) . . ?
C87 C86 C85 121.5(3) . . ?
C87 C86 F41 114.4(3) . . ?
C85 C86 F41 124.0(3) . . ?
C86 C87 F42 118.4(3) . . ?
C86 C87 C88 118.8(3) . . ?
F42 C87 C88 122.8(3) . . ?
F43 C88 C89 118.1(3) . . ?
F43 C88 C87 119.6(3) . . ?
C89 C88 C87 122.3(3) . . ?
C90 C89 F44 120.6(3) . . ?
C90 C89 C88 116.6(3) . . ?
F44 C89 C88 122.8(3) . . ?
C89 C90 F45 113.8(3) . . ?
C89 C90 C85 123.6(3) . . ?
F45 C90 C85 122.6(3) . . ?
C96 C91 C92 116.1(3) . . ?
C96 C91 B3 113.8(3) . . ?
C92 C91 B3 129.2(3) . . ?
F46 C92 C93 108.6(3) . . ?
F46 C92 C91 124.3(3) . . ?
C93 C92 C91 127.1(3) . . ?
C94 C93 C92 112.9(4) . . ?
C94 C93 F47 123.3(3) . . ?
C92 C93 F47 123.8(3) . . ?
F48 C94 C93 114.5(4) . . ?
F48 C94 C95 122.6(4) . . ?
C93 C94 C95 122.9(3) . . ?
F49 C95 C96 114.9(4) . . ?
F49 C95 C94 123.2(3) . . ?
C96 C95 C94 121.9(4) . . ?
C95 C96 C91 119.0(4) . . ?
C95 C96 F50 119.4(3) . . ?
C91 C96 F50 121.5(3) . . ?
C85 B3 C85 108.2(4) 3_656 . ?
C85 B3 C91 106.58(17) 3_656 3_656 ?
C85 B3 C91 113.86(17) . 3_656 ?
C85 B3 C91 113.86(17) 3_656 . ?
C85 B3 C91 106.58(17) . . ?
C91 B3 C91 107.9(4) 3_656 . ?
C66 C61 C62 116.7(3) . . ?
C66 C61 B2 113.3(3) . . ?
C62 C61 B2 129.4(3) . . ?
F21 C62 C63 109.7(4) . . ?
F21 C62 C61 124.0(3) . . ?
C63 C62 C61 126.3(4) . . ?
C64 C63 C62 113.0(4) . . ?
C64 C63 F22 124.7(4) . . ?
C62 C63 F22 122.3(4) . . ?
F23 C64 C63 113.1(4) . . ?
F23 C64 C65 123.3(4) . . ?
C63 C64 C65 123.6(4) . . ?
F24 C65 C66 114.6(4) . . ?
F24 C65 C64 122.9(4) . . ?
C66 C65 C64 122.5(4) . . ?
C65 C66 C61 117.9(4) . . ?
C65 C66 F25 119.8(4) . . ?
C61 C66 F25 122.3(3) . . ?
C68 C67 C72 118.1(3) . . ?
C68 C67 B2 113.1(3) . . ?
C72 C67 B2 128.3(3) . . ?
C69 C68 C67 118.8(4) . . ?
C69 C68 F26 117.9(3) . . ?
C67 C68 F26 123.3(3) . . ?
C68 C69 F27 115.0(4) . . ?
C68 C69 C70 120.6(4) . . ?
F27 C69 C70 124.4(3) . . ?
F28 C70 C71 114.5(4) . . ?
F28 C70 C69 121.4(4) . . ?
C71 C70 C69 124.1(3) . . ?
C72 C71 C70 113.3(4) . . ?
C72 C71 F29 121.9(4) . . ?
C70 C71 F29 124.8(3) . . ?
C71 C72 F30 109.2(3) . . ?
C71 C72 C67 125.1(4) . . ?
F30 C72 C67 125.7(3) . . ?
C78 C73 C74 116.1(3) . . ?
C78 C73 B2 122.0(3) . . ?
C74 C73 B2 121.3(3) . . ?
C75 C74 F31 112.1(4) . . ?
C75 C74 C73 125.4(4) . . ?
F31 C74 C73 122.5(3) . . ?
C74 C75 C76 115.8(4) . . ?
C74 C75 F32 121.5(4) . . ?
C76 C75 F32 122.7(4) . . ?
F33 C76 C75 116.7(4) . . ?
F33 C76 C77 121.3(4) . . ?
C75 C76 C77 122.0(4) . . ?
F34 C77 C78 116.6(4) . . ?
F34 C77 C76 123.1(4) . . ?
C78 C77 C76 120.2(4) . . ?
C77 C78 C73 120.5(4) . . ?
C77 C78 F35 116.1(3) . . ?
C73 C78 F35 123.4(3) . . ?
C80 C79 C84 117.8(3) . . ?
C80 C79 B2 122.6(3) . . ?
C84 C79 B2 118.7(3) . . ?
C81 C80 F36 114.0(3) . . ?
C81 C80 C79 121.1(4) . . ?
F36 C80 C79 124.9(3) . . ?
C80 C81 F37 117.2(4) . . ?
C80 C81 C82 118.4(4) . . ?
F37 C81 C82 124.5(3) . . ?
F38 C82 C83 117.7(4) . . ?
F38 C82 C81 118.8(4) . . ?
C83 C82 C81 123.6(3) . . ?
C84 C83 F39 120.0(4) . . ?
C84 C83 C82 116.1(4) . . ?
F39 C83 C82 123.9(3) . . ?
C83 C84 F40 113.7(3) . . ?
C83 C84 C79 123.0(4) . . ?
F40 C84 C79 123.3(3) . . ?
C79 B2 C73 105.9(3) . . ?
C79 B2 C67 112.5(3) . . ?
C73 B2 C67 107.7(3) . . ?
C79 B2 C61 107.8(3) . . ?
C73 B2 C61 114.3(3) . . ?
C67 B2 C61 108.6(3) . . ?
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 C9 1.937(4) . ?
Fe1 C2 2.000(3) . ?
Fe1 C1 2.028(3) . ?
Fe1 C8 2.047(4) . ?
Fe1 C10 2.053(4) . ?
Fe1 C5 2.078(4) . ?
Fe1 C7 2.170(4) . ?
Fe1 C4 2.176(4) . ?
Fe1 C3 2.214(4) . ?
Fe1 C6 2.295(4) . ?
C1 C5 1.339(5) . ?
C1 C2 1.464(5) . ?
C1 C11 1.537(5) . ?
C2 C3 1.421(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.508(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.377(5) . ?
C6 C7 1.430(5) . ?
C6 C12 1.587(5) . ?
C7 C8 1.473(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.346(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(6) . ?
C9 H9 1.0000 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Fe2 C15 1.965(4) . ?
Fe2 C22 1.980(4) . ?
Fe2 C14 2.015(4) . ?
Fe2 C18 2.063(4) . ?
Fe2 C16 2.069(4) . ?
Fe2 C19 2.116(4) . ?
Fe2 C21 2.178(4) . ?
Fe2 C17 2.200(4) . ?
Fe2 C20 2.216(4) . ?
Fe2 C13 2.264(5) . ?
C13 C17 1.384(6) . ?
C13 C14 1.406(6) . ?
C13 C23 1.579(6) . ?
C14 C15 1.462(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.330(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.484(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.378(6) . ?
C18 C22 1.424(6) . ?
C18 C24 1.563(6) . ?
C19 C20 1.487(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.342(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.450(6) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Fe3 C28 1.951(7) . ?
Fe3 C32 2.030(9) . ?
Fe3 C29 2.036(6) . ?
Fe3 C36 2.039(7) . ?
Fe3 C33 2.099(9) . ?
Fe3 C34 2.172(8) . ?
Fe3 C25 2.173(8) . ?
Fe3 C27 2.196(8) . ?
Fe3 C35 2.220(9) . ?
Fe3 C26 2.225(8) . ?
C25 C29 1.318(13) . ?
C25 C26 1.464(13) . ?
C25 C30 1.493(12) . ?
C26 C27 1.378(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.432(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.448(10) . ?
C28 H28 1.0000 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.374(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.303(13) . ?
C32 C36 1.506(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.469(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.350(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(13) . ?
C35 H35 0.9500 . ?
Fe3A C29A 1.944(13) . ?
Fe3A C33A 1.948(12) . ?
Fe3A C34A 1.952(16) . ?
Fe3A C25A 2.07(2) . ?
Fe3A C35A 2.083(18) . ?
Fe3A C28A 2.16(2) . ?
Fe3A C26A 2.172(17) . ?
Fe3A C36A 2.230(18) . ?
Fe3A C32A 2.250(13) . ?
Fe3A C27A 2.33(2) . ?
C25A C26A 1.24(3) . ?
C25A C30A 1.50(3) . ?
C25A C29A 1.64(3) . ?
C26A C27A 1.42(2) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.31(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.45(3) . ?
C28A H28A 0.9500 . ?
C29A H29A 1.0000 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C36A 1.46(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C34A C35A 1.30(2) . ?
C34A C33A 1.35(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.51(2) . ?
C35A H35A 0.9500 . ?
C36A C32A 1.34(2) . ?
C32A C33A 1.44(2) . ?
C32A H32A 0.9500 . ?
C33A H33A 1.0000 . ?
F51 C98 1.382(4) . ?
F52 C99 1.399(4) . ?
F53 C100 1.322(4) . ?
F54 C101 1.379(4) . ?
F55 C102 1.422(4) . ?
F56 C104 1.345(5) . ?
F57 C105 1.433(5) . ?
F58 C106 1.348(5) . ?
F59 C107 1.330(5) . ?
F60 C108 1.433(5) . ?
C97 C102 1.405(5) . ?
C97 C98 1.435(5) . ?
C97 B4 1.620(4) . ?
C98 C99 1.346(5) . ?
C99 C100 1.409(6) . ?
C100 C101 1.424(6) . ?
C101 C102 1.351(5) . ?
C103 C108 1.374(5) . ?
C103 C104 1.463(6) . ?
C103 B4 1.679(5) . ?
C104 C105 1.399(6) . ?
C105 C106 1.348(7) . ?
C106 C107 1.458(7) . ?
C107 C108 1.361(6) . ?
F1 C38 1.438(4) . ?
F2 C39 1.350(4) . ?
F3 C40 1.303(4) . ?
F4 C41 1.417(4) . ?
F5 C42 1.363(4) . ?
F6 C44 1.376(4) . ?
F7 C45 1.416(5) . ?
F8 C46 1.335(4) . ?
F9 C47 1.365(4) . ?
F10 C48 1.443(4) . ?
F12 C51 1.369(5) . ?
F13 C52 1.296(4) . ?
F14 C53 1.373(5) . ?
F15 C54 1.384(5) . ?
F16 C56 1.318(4) . ?
F17 C57 1.442(4) . ?
F18 C58 1.376(4) . ?
F19 C59 1.309(4) . ?
F20 C60 1.446(4) . ?
F61 C50 1.385(4) . ?
C37 C38 1.388(5) . ?
C37 C42 1.458(5) . ?
C37 B1 1.627(5) . ?
C38 C39 1.321(5) . ?
C39 C40 1.451(6) . ?
C40 C41 1.375(6) . ?
C41 C42 1.337(5) . ?
C43 C48 1.397(5) . ?
C43 C44 1.471(5) . ?
C43 B1 1.653(5) . ?
C44 C45 1.360(5) . ?
C45 C46 1.404(6) . ?
C46 C47 1.442(6) . ?
C47 C48 1.363(5) . ?
C49 C54 1.397(5) . ?
C49 C50 1.400(5) . ?
C49 B1 1.596(5) . ?
C50 C51 1.334(5) . ?
C51 C52 1.391(6) . ?
C52 C53 1.397(6) . ?
C53 C54 1.318(5) . ?
C55 C60 1.349(5) . ?
C55 C56 1.488(5) . ?
C55 B1 1.725(6) . ?
C56 C57 1.422(5) . ?
C57 C58 1.328(5) . ?
C58 C59 1.469(6) . ?
C59 C60 1.407(5) . ?
F41 C86 1.405(4) . ?
F42 C87 1.370(4) . ?
F43 C88 1.310(4) . ?
F44 C89 1.377(4) . ?
F45 C90 1.376(4) . ?
F46 C92 1.340(4) . ?
F47 C93 1.428(5) . ?
F48 C94 1.324(4) . ?
F49 C95 1.330(4) . ?
F50 C96 1.445(4) . ?
C85 C86 1.399(5) . ?
C85 C90 1.423(5) . ?
C85 B3 1.622(4) . ?
C86 C87 1.338(5) . ?
C87 C88 1.413(5) . ?
C88 C89 1.393(5) . ?
C89 C90 1.340(5) . ?
C91 C96 1.361(5) . ?
C91 C92 1.483(5) . ?
C91 B3 1.670(4) . ?
C92 C93 1.368(5) . ?
C93 C94 1.345(6) . ?
C94 C95 1.468(6) . ?
C95 C96 1.348(5) . ?
F21 C62 1.351(5) . ?
F22 C63 1.436(5) . ?
F23 C64 1.343(5) . ?
F24 C65 1.342(5) . ?
F25 C66 1.427(5) . ?
F26 C68 1.440(4) . ?
F27 C69 1.352(4) . ?
F28 C70 1.306(4) . ?
F29 C71 1.436(5) . ?
F30 C72 1.366(4) . ?
F31 C74 1.364(5) . ?
F32 C75 1.414(5) . ?
F33 C76 1.315(5) . ?
F34 C77 1.345(5) . ?
F35 C78 1.426(4) . ?
F36 C80 1.395(4) . ?
F37 C81 1.369(4) . ?
F38 C82 1.294(4) . ?
F39 C83 1.380(4) . ?
F40 C84 1.367(4) . ?
C61 C66 1.388(5) . ?
C61 C62 1.486(6) . ?
C61 B2 1.680(5) . ?
C62 C63 1.389(5) . ?
C63 C64 1.363(6) . ?
C64 C65 1.442(7) . ?
C65 C66 1.378(6) . ?
C67 C68 1.381(5) . ?
C67 C72 1.478(5) . ?
C67 B2 1.639(5) . ?
C68 C69 1.327(5) . ?
C69 C70 1.464(6) . ?
C70 C71 1.365(6) . ?
C71 C72 1.348(5) . ?
C73 C78 1.389(5) . ?
C73 C74 1.460(5) . ?
C73 B2 1.634(5) . ?
C74 C75 1.339(6) . ?
C75 C76 1.369(7) . ?
C76 C77 1.446(7) . ?
C77 C78 1.346(5) . ?
C79 C80 1.397(5) . ?
C79 C84 1.425(5) . ?
C79 B2 1.622(5) . ?
C80 C81 1.320(5) . ?
C81 C82 1.403(6) . ?
C82 C83 1.390(6) . ?
C83 C84 1.320(5) . ?
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
C5 C1 C2 C3 -1.4(4) . . . . ?
C11 C1 C2 C3 178.4(4) . . . . ?
Fe1 C1 C2 C3 -66.2(3) . . . . ?
C5 C1 C2 Fe1 64.8(2) . . . . ?
C11 C1 C2 Fe1 -115.4(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
Fe1 C2 C3 C4 -60.4(2) . . . . ?
C1 C2 C3 Fe1 61.1(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
Fe1 C3 C4 C5 -54.6(3) . . . . ?
C2 C3 C4 Fe1 54.9(2) . . . . ?
C2 C1 C5 C4 1.5(4) . . . . ?
C11 C1 C5 C4 -178.3(3) . . . . ?
Fe1 C1 C5 C4 62.6(2) . . . . ?
C2 C1 C5 Fe1 -61.1(2) . . . . ?
C11 C1 C5 Fe1 119.1(4) . . . . ?
C3 C4 C5 C1 -1.2(4) . . . . ?
Fe1 C4 C5 C1 -60.1(3) . . . . ?
C3 C4 C5 Fe1 58.9(3) . . . . ?
C10 C6 C7 C8 0.5(4) . . . . ?
C12 C6 C7 C8 179.0(3) . . . . ?
Fe1 C6 C7 C8 53.8(3) . . . . ?
C10 C6 C7 Fe1 -53.2(2) . . . . ?
C12 C6 C7 Fe1 125.2(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
Fe1 C7 C8 C9 59.5(3) . . . . ?
C6 C7 C8 Fe1 -59.7(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
Fe1 C8 C9 C10 65.0(3) . . . . ?
C7 C8 C9 Fe1 -65.2(2) . . . . ?
C7 C6 C10 C9 -0.7(4) . . . . ?
C12 C6 C10 C9 -179.2(3) . . . . ?
Fe1 C6 C10 C9 -56.9(3) . . . . ?
C7 C6 C10 Fe1 56.2(2) . . . . ?
C12 C6 C10 Fe1 -122.3(4) . . . . ?
C8 C9 C10 C6 0.7(5) . . . . ?
Fe1 C9 C10 C6 67.4(3) . . . . ?
C8 C9 C10 Fe1 -66.7(3) . . . . ?
C17 C13 C14 C15 -0.6(5) . . . . ?
C23 C13 C14 C15 -179.8(4) . . . . ?
Fe2 C13 C14 C15 58.9(3) . . . . ?
C17 C13 C14 Fe2 -59.4(3) . . . . ?
C23 C13 C14 Fe2 121.3(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
Fe2 C14 C15 C16 67.8(3) . . . . ?
C13 C14 C15 Fe2 -67.0(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
Fe2 C15 C16 C17 63.8(3) . . . . ?
C14 C15 C16 Fe2 -64.5(3) . . . . ?
C14 C13 C17 C16 0.1(5) . . . . ?
C23 C13 C17 C16 179.3(4) . . . . ?
Fe2 C13 C17 C16 -53.8(3) . . . . ?
C14 C13 C17 Fe2 53.9(3) . . . . ?
C23 C13 C17 Fe2 -126.9(5) . . . . ?
C15 C16 C17 C13 0.4(5) . . . . ?
Fe2 C16 C17 C13 59.1(3) . . . . ?
C15 C16 C17 Fe2 -58.7(3) . . . . ?
C22 C18 C19 C20 -0.3(4) . . . . ?
C24 C18 C19 C20 -179.6(4) . . . . ?
Fe2 C18 C19 C20 -61.0(3) . . . . ?
C22 C18 C19 Fe2 60.7(2) . . . . ?
C24 C18 C19 Fe2 -118.5(4) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
Fe2 C19 C20 C21 -58.5(3) . . . . ?
C18 C19 C20 Fe2 58.2(3) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
Fe2 C20 C21 C22 -55.1(2) . . . . ?
C19 C20 C21 Fe2 55.8(3) . . . . ?
C19 C18 C22 C21 0.8(5) . . . . ?
C24 C18 C22 C21 -180.0(4) . . . . ?
Fe2 C18 C22 C21 66.4(3) . . . . ?
C19 C18 C22 Fe2 -65.6(3) . . . . ?
C24 C18 C22 Fe2 113.6(5) . . . . ?
C20 C21 C22 C18 -1.0(5) . . . . ?
Fe2 C21 C22 C18 -63.7(3) . . . . ?
C20 C21 C22 Fe2 62.7(3) . . . . ?
C29 C25 C26 C27 2.0(11) . . . . ?
C30 C25 C26 C27 -177.8(9) . . . . ?
Fe3 C25 C26 C27 57.8(6) . . . . ?
C29 C25 C26 Fe3 -55.8(6) . . . . ?
C30 C25 C26 Fe3 124.5(10) . . . . ?
C25 C26 C27 C28 -2.0(9) . . . . ?
Fe3 C26 C27 C28 54.6(5) . . . . ?
C25 C26 C27 Fe3 -56.6(6) . . . . ?
C26 C27 C28 C29 1.5(9) . . . . ?
Fe3 C27 C28 C29 64.7(5) . . . . ?
C26 C27 C28 Fe3 -63.2(5) . . . . ?
C26 C25 C29 C28 -0.9(9) . . . . ?
C30 C25 C29 C28 178.8(8) . . . . ?
Fe3 C25 C29 C28 -60.5(4) . . . . ?
C26 C25 C29 Fe3 59.5(6) . . . . ?
C30 C25 C29 Fe3 -120.7(9) . . . . ?
C27 C28 C29 C25 -0.3(9) . . . . ?
Fe3 C28 C29 C25 68.9(6) . . . . ?
C27 C28 C29 Fe3 -69.2(6) . . . . ?
C36 C32 C33 C34 0.1(9) . . . . ?
Fe3 C32 C33 C34 -62.2(6) . . . . ?
C36 C32 C33 Fe3 62.3(5) . . . . ?
C32 C33 C34 C35 -0.6(10) . . . . ?
Fe3 C33 C34 C35 -60.4(6) . . . . ?
C32 C33 C34 Fe3 59.8(6) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
Fe3 C34 C35 C36 -55.7(5) . . . . ?
C33 C34 C35 Fe3 56.5(6) . . . . ?
C34 C35 C36 C31 177.1(8) . . . . ?
Fe3 C35 C36 C31 117.3(9) . . . . ?
C34 C35 C36 C32 -0.7(9) . . . . ?
Fe3 C35 C36 C32 -60.5(6) . . . . ?
C34 C35 C36 Fe3 59.8(6) . . . . ?
C33 C32 C36 C31 -177.5(8) . . . . ?
Fe3 C32 C36 C31 -111.1(8) . . . . ?
C33 C32 C36 C35 0.3(10) . . . . ?
Fe3 C32 C36 C35 66.8(6) . . . . ?
C33 C32 C36 Fe3 -66.5(6) . . . . ?
C30A C25A C26A C27A -180(3) . . . . ?
C29A C25A C26A C27A -2(2) . . . . ?
Fe3A C25A C26A C27A 57.0(19) . . . . ?
C30A C25A C26A Fe3A 123(4) . . . . ?
C29A C25A C26A Fe3A -59.0(10) . . . . ?
C25A C26A C27A C28A 3(3) . . . . ?
Fe3A C26A C27A C28A 56.3(12) . . . . ?
C25A C26A C27A Fe3A -53.0(19) . . . . ?
C26A C27A C28A C29A -2.9(19) . . . . ?
Fe3A C27A C28A C29A 53.1(12) . . . . ?
C26A C27A C28A Fe3A -55.9(11) . . . . ?
C27A C28A C29A C25A 2.0(19) . . . . ?
Fe3A C28A C29A C25A 65.8(11) . . . . ?
C27A C28A C29A Fe3A -63.8(14) . . . . ?
C26A C25A C29A C28A 0(2) . . . . ?
C30A C25A C29A C28A 178.5(17) . . . . ?
Fe3A C25A C29A C28A -71.6(11) . . . . ?
C26A C25A C29A Fe3A 71.5(15) . . . . ?
C30A C25A C29A Fe3A -109.9(19) . . . . ?
C33A C34A C35A C36A 0.5(18) . . . . ?
Fe3A C34A C35A C36A -63.7(11) . . . . ?
C33A C34A C35A Fe3A 64.2(11) . . . . ?
C34A C35A C36A C32A -0.6(19) . . . . ?
Fe3A C35A C36A C32A -58.4(11) . . . . ?
C34A C35A C36A C31A -179.1(17) . . . . ?
Fe3A C35A C36A C31A 123.1(17) . . . . ?
C34A C35A C36A Fe3A 57.8(11) . . . . ?
C31A C36A C32A C33A 179.0(14) . . . . ?
C35A C36A C32A C33A 0.3(15) . . . . ?
Fe3A C36A C32A C33A -53.0(8) . . . . ?
C31A C36A C32A Fe3A -128.0(14) . . . . ?
C35A C36A C32A Fe3A 53.3(11) . . . . ?
C35A C34A C33A C32A 0(2) . . . . ?
Fe3A C34A C33A C32A 68.8(11) . . . . ?
C35A C34A C33A Fe3A -69.2(12) . . . . ?
C36A C32A C33A C34A 0.0(17) . . . . ?
Fe3A C32A C33A C34A -62.3(12) . . . . ?
C36A C32A C33A Fe3A 62.3(10) . . . . ?
C102 C97 C98 C99 4.8(5) . . . . ?
B4 C97 C98 C99 179.8(3) . . . . ?
C102 C97 C98 F51 -177.2(3) . . . . ?
B4 C97 C98 F51 -2.3(5) . . . . ?
F51 C98 C99 F52 -0.3(5) . . . . ?
C97 C98 C99 F52 177.8(3) . . . . ?
F51 C98 C99 C100 179.3(3) . . . . ?
C97 C98 C99 C100 -2.6(5) . . . . ?
C98 C99 C100 F53 179.0(3) . . . . ?
F52 C99 C100 F53 -1.4(5) . . . . ?
C98 C99 C100 C101 -0.1(5) . . . . ?
F52 C99 C100 C101 179.5(3) . . . . ?
F53 C100 C101 C102 -178.6(3) . . . . ?
C99 C100 C101 C102 0.5(5) . . . . ?
F53 C100 C101 F54 1.2(5) . . . . ?
C99 C100 C101 F54 -179.7(3) . . . . ?
F54 C101 C102 C97 -178.0(3) . . . . ?
C100 C101 C102 C97 1.9(5) . . . . ?
F54 C101 C102 F55 1.1(4) . . . . ?
C100 C101 C102 F55 -179.0(3) . . . . ?
C98 C97 C102 C101 -4.3(5) . . . . ?
B4 C97 C102 C101 -178.9(3) . . . . ?
C98 C97 C102 F55 176.7(3) . . . . ?
B4 C97 C102 F55 2.1(5) . . . . ?
C108 C103 C104 F56 -177.5(3) . . . . ?
B4 C103 C104 F56 -5.1(6) . . . . ?
C108 C103 C104 C105 2.1(6) . . . . ?
B4 C103 C104 C105 174.4(4) . . . . ?
F56 C104 C105 C106 178.5(3) . . . . ?
C103 C104 C105 C106 -1.1(6) . . . . ?
F56 C104 C105 F57 -1.2(5) . . . . ?
C103 C104 C105 F57 179.2(3) . . . . ?
C104 C105 C106 F58 -179.6(3) . . . . ?
F57 C105 C106 F58 0.1(6) . . . . ?
C104 C105 C106 C107 -0.8(6) . . . . ?
F57 C105 C106 C107 178.9(4) . . . . ?
C105 C106 C107 F59 -178.0(4) . . . . ?
F58 C106 C107 F59 0.7(6) . . . . ?
C105 C106 C107 C108 1.8(7) . . . . ?
F58 C106 C107 C108 -179.5(4) . . . . ?
F59 C107 C108 C103 179.1(3) . . . . ?
C106 C107 C108 C103 -0.8(6) . . . . ?
F59 C107 C108 F60 -1.1(5) . . . . ?
C106 C107 C108 F60 179.0(3) . . . . ?
C104 C103 C108 C107 -1.0(5) . . . . ?
B4 C103 C108 C107 -174.8(3) . . . . ?
C104 C103 C108 F60 179.3(3) . . . . ?
B4 C103 C108 F60 5.5(5) . . . . ?
C102 C97 B4 C97 103.8(3) . . . 3_656 ?
C98 C97 B4 C97 -70.8(3) . . . 3_656 ?
C102 C97 B4 C103 -14.2(5) . . . . ?
C98 C97 B4 C103 171.2(3) . . . . ?
C102 C97 B4 C103 -135.0(3) . . . 3_656 ?
C98 C97 B4 C103 50.4(4) . . . 3_656 ?
C108 C103 B4 C97 -55.6(4) . . . . ?
C104 C103 B4 C97 131.8(3) . . . . ?
C108 C103 B4 C97 -174.2(3) . . . 3_656 ?
C104 C103 B4 C97 13.2(5) . . . 3_656 ?
C108 C103 B4 C103 63.6(2) . . . 3_656 ?
C104 C103 B4 C103 -109.0(4) . . . 3_656 ?
C42 C37 C38 C39 -0.8(5) . . . . ?
B1 C37 C38 C39 -173.8(3) . . . . ?
C42 C37 C38 F1 178.7(3) . . . . ?
B1 C37 C38 F1 5.7(5) . . . . ?
C37 C38 C39 F2 178.7(3) . . . . ?
F1 C38 C39 F2 -0.8(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
F1 C38 C39 C40 -178.9(3) . . . . ?
C38 C39 C40 F3 178.5(3) . . . . ?
F2 C39 C40 F3 0.5(6) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
F2 C39 C40 C41 -178.8(3) . . . . ?
F3 C40 C41 C42 -178.2(3) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
F3 C40 C41 F4 1.4(6) . . . . ?
C39 C40 C41 F4 -179.3(3) . . . . ?
C40 C41 C42 F5 177.7(3) . . . . ?
F4 C41 C42 F5 -1.8(5) . . . . ?
C40 C41 C42 C37 -1.4(6) . . . . ?
F4 C41 C42 C37 179.1(3) . . . . ?
C38 C37 C42 C41 1.3(5) . . . . ?
B1 C37 C42 C41 172.9(4) . . . . ?
C38 C37 C42 F5 -177.7(3) . . . . ?
B1 C37 C42 F5 -6.1(6) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
B1 C43 C44 C45 171.6(3) . . . . ?
C48 C43 C44 F6 -178.8(3) . . . . ?
B1 C43 C44 F6 -6.8(5) . . . . ?
F6 C44 C45 C46 179.4(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
F6 C44 C45 F7 -1.0(5) . . . . ?
C43 C44 C45 F7 -179.6(3) . . . . ?
C44 C45 C46 F8 -178.8(3) . . . . ?
F7 C45 C46 F8 1.7(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
F7 C45 C46 C47 -179.7(3) . . . . ?
F8 C46 C47 C48 177.5(3) . . . . ?
C45 C46 C47 C48 -1.1(6) . . . . ?
F8 C46 C47 F9 -0.5(5) . . . . ?
C45 C46 C47 F9 -179.1(3) . . . . ?
F9 C47 C48 C43 179.7(3) . . . . ?
C46 C47 C48 C43 1.6(5) . . . . ?
F9 C47 C48 F10 0.6(5) . . . . ?
C46 C47 C48 F10 -177.5(3) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
B1 C43 C48 C47 -172.6(3) . . . . ?
C44 C43 C48 F10 178.1(3) . . . . ?
B1 C43 C48 F10 6.4(5) . . . . ?
C54 C49 C50 C51 -3.0(5) . . . . ?
B1 C49 C50 C51 -178.7(3) . . . . ?
C54 C49 C50 F61 177.3(3) . . . . ?
B1 C49 C50 F61 1.6(6) . . . . ?
F61 C50 C51 F12 0.6(5) . . . . ?
C49 C50 C51 F12 -179.1(3) . . . . ?
F61 C50 C51 C52 -179.5(3) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 F13 -179.7(3) . . . . ?
F12 C51 C52 F13 0.2(6) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
F12 C51 C52 C53 -179.5(3) . . . . ?
F13 C52 C53 C54 -179.3(3) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
F13 C52 C53 F14 0.5(6) . . . . ?
C51 C52 C53 F14 -179.8(3) . . . . ?
F14 C53 C54 F15 -0.5(5) . . . . ?
C52 C53 C54 F15 179.3(3) . . . . ?
F14 C53 C54 C49 177.4(3) . . . . ?
C52 C53 C54 C49 -2.8(6) . . . . ?
C50 C49 C54 C53 4.1(5) . . . . ?
B1 C49 C54 C53 -179.8(3) . . . . ?
C50 C49 C54 F15 -178.1(3) . . . . ?
B1 C49 C54 F15 -2.1(5) . . . . ?
C60 C55 C56 F16 -178.5(3) . . . . ?
B1 C55 C56 F16 -5.6(5) . . . . ?
C60 C55 C56 C57 0.9(5) . . . . ?
B1 C55 C56 C57 173.7(3) . . . . ?
F16 C56 C57 C58 178.7(3) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
F16 C56 C57 F17 -2.7(4) . . . . ?
C55 C56 C57 F17 177.8(3) . . . . ?
C56 C57 C58 F18 179.2(3) . . . . ?
F17 C57 C58 F18 0.5(5) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
F17 C57 C58 C59 -178.6(3) . . . . ?
C57 C58 C59 F19 179.3(3) . . . . ?
F18 C58 C59 F19 0.3(5) . . . . ?
C57 C58 C59 C60 0.4(6) . . . . ?
F18 C58 C59 C60 -178.6(3) . . . . ?
C56 C55 C60 C59 -0.3(5) . . . . ?
B1 C55 C60 C59 -174.5(3) . . . . ?
C56 C55 C60 F20 179.7(3) . . . . ?
B1 C55 C60 F20 5.5(4) . . . . ?
F19 C59 C60 C55 -179.2(3) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
F19 C59 C60 F20 0.7(5) . . . . ?
C58 C59 C60 F20 179.7(3) . . . . ?
C54 C49 B1 C37 168.7(3) . . . . ?
C50 C49 B1 C37 -15.5(5) . . . . ?
C54 C49 B1 C43 -73.6(4) . . . . ?
C50 C49 B1 C43 102.1(4) . . . . ?
C54 C49 B1 C55 50.1(4) . . . . ?
C50 C49 B1 C55 -134.1(3) . . . . ?
C38 C37 B1 C49 -56.6(4) . . . . ?
C42 C37 B1 C49 131.5(4) . . . . ?
C38 C37 B1 C43 -173.5(3) . . . . ?
C42 C37 B1 C43 14.5(5) . . . . ?
C38 C37 B1 C55 60.0(4) . . . . ?
C42 C37 B1 C55 -111.9(4) . . . . ?
C48 C43 B1 C49 103.3(4) . . . . ?
C44 C43 B1 C49 -68.2(4) . . . . ?
C48 C43 B1 C37 -137.7(3) . . . . ?
C44 C43 B1 C37 50.9(4) . . . . ?
C48 C43 B1 C55 -14.7(5) . . . . ?
C44 C43 B1 C55 173.8(3) . . . . ?
C60 C55 B1 C49 -172.9(3) . . . . ?
C56 C55 B1 C49 14.3(5) . . . . ?
C60 C55 B1 C37 67.9(4) . . . . ?
C56 C55 B1 C37 -104.9(4) . . . . ?
C60 C55 B1 C43 -54.4(4) . . . . ?
C56 C55 B1 C43 132.8(4) . . . . ?
C90 C85 C86 C87 -2.1(5) . . . . ?
B3 C85 C86 C87 -174.6(3) . . . . ?
C90 C85 C86 F41 177.5(3) . . . . ?
B3 C85 C86 F41 4.9(5) . . . . ?
C85 C86 C87 F42 -178.2(3) . . . . ?
F41 C86 C87 F42 2.2(4) . . . . ?
C85 C86 C87 C88 2.3(5) . . . . ?
F41 C86 C87 C88 -177.3(3) . . . . ?
C86 C87 C88 F43 179.0(3) . . . . ?
F42 C87 C88 F43 -0.4(5) . . . . ?
C86 C87 C88 C89 -1.2(5) . . . . ?
F42 C87 C88 C89 179.4(3) . . . . ?
F43 C88 C89 C90 179.6(3) . . . . ?
C87 C88 C89 C90 -0.2(5) . . . . ?
F43 C88 C89 F44 -1.2(5) . . . . ?
C87 C88 C89 F44 179.0(3) . . . . ?
F44 C89 C90 F45 0.7(5) . . . . ?
C88 C89 C90 F45 180.0(3) . . . . ?
F44 C89 C90 C85 -178.8(3) . . . . ?
C88 C89 C90 C85 0.4(5) . . . . ?
C86 C85 C90 C89 0.7(5) . . . . ?
B3 C85 C90 C89 173.6(3) . . . . ?
C86 C85 C90 F45 -178.9(3) . . . . ?
B3 C85 C90 F45 -5.9(5) . . . . ?
C96 C91 C92 F46 -178.9(3) . . . . ?
B3 C91 C92 F46 -10.4(6) . . . . ?
C96 C91 C92 C93 -0.1(5) . . . . ?
B3 C91 C92 C93 168.4(3) . . . . ?
F46 C92 C93 C94 178.7(3) . . . . ?
C91 C92 C93 C94 -0.2(6) . . . . ?
F46 C92 C93 F47 -1.4(5) . . . . ?
C91 C92 C93 F47 179.7(3) . . . . ?
C92 C93 C94 F48 179.7(3) . . . . ?
F47 C93 C94 F48 -0.2(5) . . . . ?
C92 C93 C94 C95 0.6(6) . . . . ?
F47 C93 C94 C95 -179.2(3) . . . . ?
F48 C94 C95 F49 0.5(6) . . . . ?
C93 C94 C95 F49 179.4(4) . . . . ?
F48 C94 C95 C96 -179.8(4) . . . . ?
C93 C94 C95 C96 -0.8(6) . . . . ?
F49 C95 C96 C91 -179.8(3) . . . . ?
C94 C95 C96 C91 0.5(6) . . . . ?
F49 C95 C96 F50 1.0(5) . . . . ?
C94 C95 C96 F50 -178.7(3) . . . . ?
C92 C91 C96 C95 0.0(5) . . . . ?
B3 C91 C96 C95 -170.3(3) . . . . ?
C92 C91 C96 F50 179.2(3) . . . . ?
B3 C91 C96 F50 8.9(5) . . . . ?
C86 C85 B3 C85 103.5(3) . . . 3_656 ?
C90 C85 B3 C85 -68.9(3) . . . 3_656 ?
C86 C85 B3 C91 -14.8(5) . . . 3_656 ?
C90 C85 B3 C91 172.8(3) . . . 3_656 ?
C86 C85 B3 C91 -133.6(3) . . . . ?
C90 C85 B3 C91 53.9(4) . . . . ?
C96 C91 B3 C85 -54.2(4) . . . 3_656 ?
C92 C91 B3 C85 137.1(3) . . . 3_656 ?
C96 C91 B3 C85 -173.4(3) . . . . ?
C92 C91 B3 C85 17.8(5) . . . . ?
C96 C91 B3 C91 63.9(3) . . . 3_656 ?
C92 C91 B3 C91 -104.9(4) . . . 3_656 ?
C66 C61 C62 F21 -179.5(3) . . . . ?
B2 C61 C62 F21 10.1(6) . . . . ?
C66 C61 C62 C63 2.4(5) . . . . ?
B2 C61 C62 C63 -167.9(3) . . . . ?
F21 C62 C63 C64 -179.4(3) . . . . ?
C61 C62 C63 C64 -1.1(5) . . . . ?
F21 C62 C63 F22 -0.7(5) . . . . ?
C61 C62 C63 F22 177.6(3) . . . . ?
C62 C63 C64 F23 179.4(3) . . . . ?
F22 C63 C64 F23 0.7(5) . . . . ?
C62 C63 C64 C65 -1.7(5) . . . . ?
F22 C63 C64 C65 179.6(3) . . . . ?
F23 C64 C65 F24 2.1(6) . . . . ?
C63 C64 C65 F24 -176.7(3) . . . . ?
F23 C64 C65 C66 -177.8(3) . . . . ?
C63 C64 C65 C66 3.4(6) . . . . ?
F24 C65 C66 C61 178.3(3) . . . . ?
C64 C65 C66 C61 -1.8(5) . . . . ?
F24 C65 C66 F25 -1.7(5) . . . . ?
C64 C65 C66 F25 178.2(3) . . . . ?
C62 C61 C66 C65 -0.8(5) . . . . ?
B2 C61 C66 C65 171.1(3) . . . . ?
C62 C61 C66 F25 179.2(3) . . . . ?
B2 C61 C66 F25 -8.9(5) . . . . ?
C72 C67 C68 C69 0.2(5) . . . . ?
B2 C67 C68 C69 172.5(3) . . . . ?
C72 C67 C68 F26 179.7(3) . . . . ?
B2 C67 C68 F26 -8.0(5) . . . . ?
C67 C68 C69 F27 -179.7(3) . . . . ?
F26 C68 C69 F27 0.8(5) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
F26 C68 C69 C70 -179.3(3) . . . . ?
C68 C69 C70 F28 180.0(4) . . . . ?
F27 C69 C70 F28 -0.1(6) . . . . ?
C68 C69 C70 C71 0.1(6) . . . . ?
F27 C69 C70 C71 180.0(4) . . . . ?
F28 C70 C71 C72 179.2(3) . . . . ?
C69 C70 C71 C72 -0.9(6) . . . . ?
F28 C70 C71 F29 -0.1(6) . . . . ?
C69 C70 C71 F29 179.8(4) . . . . ?
C70 C71 C72 F30 -178.8(3) . . . . ?
F29 C71 C72 F30 0.6(5) . . . . ?
C70 C71 C72 C67 1.3(6) . . . . ?
F29 C71 C72 C67 -179.3(3) . . . . ?
C68 C67 C72 C71 -1.1(6) . . . . ?
B2 C67 C72 C71 -172.1(4) . . . . ?
C68 C67 C72 F30 179.1(3) . . . . ?
B2 C67 C72 F30 8.0(6) . . . . ?
C78 C73 C74 C75 -0.2(6) . . . . ?
B2 C73 C74 C75 -170.9(4) . . . . ?
C78 C73 C74 F31 177.8(3) . . . . ?
B2 C73 C74 F31 7.2(5) . . . . ?
F31 C74 C75 C76 -177.7(3) . . . . ?
C73 C74 C75 C76 0.6(6) . . . . ?
F31 C74 C75 F32 1.6(5) . . . . ?
C73 C74 C75 F32 179.8(3) . . . . ?
C74 C75 C76 F33 178.7(4) . . . . ?
F32 C75 C76 F33 -0.5(6) . . . . ?
C74 C75 C76 C77 -1.1(6) . . . . ?
F32 C75 C76 C77 179.6(4) . . . . ?
F33 C76 C77 F34 0.4(6) . . . . ?
C75 C76 C77 F34 -179.7(4) . . . . ?
F33 C76 C77 C78 -178.4(4) . . . . ?
C75 C76 C77 C78 1.4(6) . . . . ?
F34 C77 C78 C73 -180.0(3) . . . . ?
C76 C77 C78 C73 -1.1(6) . . . . ?
F34 C77 C78 F35 -0.8(5) . . . . ?
C76 C77 C78 F35 178.1(3) . . . . ?
C74 C73 C78 C77 0.5(5) . . . . ?
B2 C73 C78 C77 171.0(3) . . . . ?
C74 C73 C78 F35 -178.6(3) . . . . ?
B2 C73 C78 F35 -8.0(5) . . . . ?
C84 C79 C80 C81 -2.0(5) . . . . ?
B2 C79 C80 C81 167.0(3) . . . . ?
C84 C79 C80 F36 179.8(3) . . . . ?
B2 C79 C80 F36 -11.2(5) . . . . ?
F36 C80 C81 F37 0.6(5) . . . . ?
C79 C80 C81 F37 -177.8(3) . . . . ?
F36 C80 C81 C82 -179.5(3) . . . . ?
C79 C80 C81 C82 2.1(6) . . . . ?
C80 C81 C82 F38 179.8(3) . . . . ?
F37 C81 C82 F38 -0.3(6) . . . . ?
C80 C81 C82 C83 -0.7(6) . . . . ?
F37 C81 C82 C83 179.2(3) . . . . ?
F38 C82 C83 C84 178.7(3) . . . . ?
C81 C82 C83 C84 -0.8(6) . . . . ?
F38 C82 C83 F39 -0.9(5) . . . . ?
C81 C82 C83 F39 179.6(3) . . . . ?
F39 C83 C84 F40 2.1(5) . . . . ?
C82 C83 C84 F40 -177.5(3) . . . . ?
F39 C83 C84 C79 -179.5(3) . . . . ?
C82 C83 C84 C79 0.9(5) . . . . ?
C80 C79 C84 C83 0.5(5) . . . . ?
B2 C79 C84 C83 -169.0(3) . . . . ?
C80 C79 C84 F40 178.7(3) . . . . ?
B2 C79 C84 F40 9.2(5) . . . . ?
C80 C79 B2 C73 -91.9(4) . . . . ?
C84 C79 B2 C73 77.0(4) . . . . ?
C80 C79 B2 C67 25.5(5) . . . . ?
C84 C79 B2 C67 -165.6(3) . . . . ?
C80 C79 B2 C61 145.2(3) . . . . ?
C84 C79 B2 C61 -45.8(4) . . . . ?
C78 C73 B2 C79 -95.9(4) . . . . ?
C74 C73 B2 C79 74.2(4) . . . . ?
C78 C73 B2 C67 143.5(3) . . . . ?
C74 C73 B2 C67 -46.4(4) . . . . ?
C78 C73 B2 C61 22.7(5) . . . . ?
C74 C73 B2 C61 -167.2(3) . . . . ?
C68 C67 B2 C79 51.4(4) . . . . ?
C72 C67 B2 C79 -137.2(3) . . . . ?
C68 C67 B2 C73 167.8(3) . . . . ?
C72 C67 B2 C73 -20.9(5) . . . . ?
C68 C67 B2 C61 -67.9(4) . . . . ?
C72 C67 B2 C61 103.5(4) . . . . ?
C66 C61 B2 C79 165.3(3) . . . . ?
C62 C61 B2 C79 -24.1(5) . . . . ?
C66 C61 B2 C73 47.8(4) . . . . ?
C62 C61 B2 C73 -141.6(3) . . . . ?
C66 C61 B2 C67 -72.5(4) . . . . ?
C62 C61 B2 C67 98.1(4) . . . . ?
