#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:01:57 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266107 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707254.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_7707254
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, C14 H18 Fe'
_chemical_formula_sum            'C38 H18 B F20 Fe'
_chemical_formula_weight         921.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                107.224(3)
_cell_angle_beta                 102.664(3)
_cell_angle_gamma                101.494(4)
_cell_formula_units_Z            4
_cell_length_a                   15.4902(6)
_cell_length_b                   15.5939(6)
_cell_length_c                   16.4411(5)
_cell_measurement_reflns_used    11403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7210
_cell_measurement_theta_min      2.2000
_cell_volume                     3549.2(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0675
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.902
_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    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         16303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0458
_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)+(0.0320P)²+1.7884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10670
_reflns_number_total             16303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01192h2.cif
_cod_data_source_block           nBuFcBArF20
_cod_depositor_comments
'Adding full bibliography for 7707245--7707255.cif.'
_cod_original_cell_volume        3549.2(2)
_cod_database_code               7707254
_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   0.857
_shelx_estimated_absorpt_t_max   0.959
_oxdiff_exptl_absorpt_empirical_full_min 0.975
_oxdiff_exptl_absorpt_empirical_full_max 1.041
_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, -y, -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 -0.07615(3) 0.64316(3) 0.19194(2) 0.01671(9) Uani 1 1 d . . . . .
Fe2 Fe 0.54941(3) 0.82883(3) 0.75511(2) 0.01828(9) Uani 1 1 d . . . . .
F1 F 0.39048(10) -0.00318(10) -0.26155(9) 0.0208(3) Uani 1 1 d . . . . .
F2 F 0.53473(11) 0.13942(12) -0.22670(12) 0.0355(4) Uani 1 1 d . . . . .
F3 F 0.53205(11) 0.31923(12) -0.14755(13) 0.0401(5) Uani 1 1 d . . . . .
F4 F 0.37812(11) 0.35007(10) -0.10373(11) 0.0312(4) Uani 1 1 d . . . . .
F5 F 0.23442(10) 0.20960(10) -0.13456(10) 0.0221(3) Uani 1 1 d . . . . .
F6 F 0.23372(10) 0.08140(11) -0.04633(9) 0.0226(4) Uani 1 1 d . . . . .
F7 F 0.10299(12) 0.11178(12) 0.03090(10) 0.0315(4) Uani 1 1 d . . . . .
F8 F -0.07651(11) 0.06400(12) -0.07034(11) 0.0334(4) Uani 1 1 d . . . . .
F9 F -0.12072(10) -0.01783(11) -0.25038(10) 0.0254(4) Uani 1 1 d . . . . .
F10 F 0.00646(10) -0.05412(10) -0.32824(9) 0.0209(3) Uani 1 1 d . . . . .
F11 F 0.13381(10) 0.10782(10) -0.32287(9) 0.0201(3) Uani 1 1 d . . . . .
F12 F 0.08926(12) 0.08089(11) -0.49561(10) 0.0326(4) Uani 1 1 d . . . . .
F13 F 0.12261(14) -0.06422(12) -0.61268(10) 0.0402(5) Uani 1 1 d . . . . .
F14 F 0.19867(12) -0.18487(11) -0.55147(9) 0.0297(4) Uani 1 1 d . . . . .
F15 F 0.23889(10) -0.16404(10) -0.38126(9) 0.0219(3) Uani 1 1 d . . . . .
F16 F 0.09989(10) -0.19117(10) -0.29793(9) 0.0224(3) Uani 1 1 d . . . . .
F17 F 0.13036(11) -0.33385(11) -0.25000(11) 0.0307(4) Uani 1 1 d . . . . .
F18 F 0.28928(12) -0.30951(11) -0.12298(11) 0.0333(4) Uani 1 1 d . . . . .
F19 F 0.41393(11) -0.13707(12) -0.04246(10) 0.0296(4) Uani 1 1 d . . . . .
F20 F 0.38591(10) 0.00518(10) -0.08905(9) 0.0204(3) Uani 1 1 d . . . . .
F21 F 0.46031(11) 0.62645(11) 0.33915(10) 0.0298(4) Uani 1 1 d . . . . .
F22 F 0.61150(11) 0.60615(13) 0.29160(13) 0.0450(5) Uani 1 1 d . . . . .
F23 F 0.60277(12) 0.45080(14) 0.15516(14) 0.0482(5) Uani 1 1 d . . . . .
F24 F 0.43860(12) 0.31840(12) 0.06520(11) 0.0359(4) Uani 1 1 d . . . . .
F25 F 0.28694(10) 0.33853(10) 0.10610(9) 0.0225(3) Uani 1 1 d . . . . .
F26 F 0.07557(10) 0.48143(10) 0.13852(10) 0.0218(3) Uani 1 1 d . . . . .
F27 F -0.06385(10) 0.32960(11) 0.08359(10) 0.0251(4) Uani 1 1 d . . . . .
F28 F -0.04264(10) 0.17523(10) 0.12305(10) 0.0246(4) Uani 1 1 d . . . . .
F29 F 0.12753(11) 0.17878(10) 0.21790(10) 0.0237(4) Uani 1 1 d . . . . .
F30 F 0.26898(10) 0.32928(10) 0.27287(9) 0.0198(3) Uani 1 1 d . . . . .
F31 F 0.14748(10) 0.58548(11) 0.33571(10) 0.0260(4) Uani 1 1 d . . . . .
F32 F 0.13420(12) 0.61085(13) 0.49901(11) 0.0389(5) Uani 1 1 d . . . . .
F33 F 0.25423(13) 0.56511(13) 0.61674(10) 0.0406(5) Uani 1 1 d . . . . .
F34 F 0.38999(12) 0.49637(12) 0.56529(10) 0.0335(4) Uani 1 1 d . . . . .
F35 F 0.41020(10) 0.47828(11) 0.40638(9) 0.0249(4) Uani 1 1 d . . . . .
F36 F 0.31357(11) 0.71687(11) 0.36275(10) 0.0287(4) Uani 1 1 d . . . . .
F37 F 0.30624(12) 0.84977(11) 0.29474(12) 0.0366(4) Uani 1 1 d . . . . .
F38 F 0.26398(12) 0.80960(12) 0.11540(12) 0.0397(5) Uani 1 1 d . . . . .
F39 F 0.22756(12) 0.62886(12) 0.00506(10) 0.0346(4) Uani 1 1 d . . . . .
F40 F 0.22851(10) 0.49253(10) 0.07080(9) 0.0224(3) Uani 1 1 d . . . . .
C1 C -0.09308(19) 0.64628(19) 0.31687(17) 0.0223(6) Uani 1 1 d . . . . .
C2 C -0.17432(19) 0.6488(2) 0.25924(18) 0.0238(6) Uani 1 1 d . . . . .
H2 H -0.203335 0.697487 0.270716 0.029 Uiso 1 1 calc R U . . .
C3 C -0.20526(19) 0.5675(2) 0.18209(18) 0.0235(6) Uani 1 1 d . . . . .
H3 H -0.258474 0.551718 0.132939 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1430(2) 0.51374(19) 0.19100(19) 0.0254(6) Uani 1 1 d . . . . .
H4 H -0.146731 0.455275 0.148816 0.030 Uiso 1 1 calc R U . . .
C5 C -0.07428(19) 0.56206(19) 0.27354(19) 0.0246(6) Uani 1 1 d . . . . .
H5 H -0.023585 0.541530 0.296409 0.030 Uiso 1 1 calc R U . . .
C6 C 0.03799(18) 0.75287(18) 0.21028(18) 0.0222(6) Uani 1 1 d . . . . .
H6 H 0.079947 0.794576 0.266016 0.027 Uiso 1 1 calc R U . . .
C7 C -0.04427(19) 0.76557(18) 0.16518(19) 0.0229(6) Uani 1 1 d . . . . .
H7 H -0.067482 0.817401 0.185463 0.027 Uiso 1 1 calc R U . . .
C8 C -0.08638(19) 0.6881(2) 0.08461(18) 0.0242(6) Uani 1 1 d . . . . .
H8 H -0.142657 0.678522 0.041295 0.029 Uiso 1 1 calc R U . . .
C9 C -0.02934(19) 0.6273(2) 0.08030(18) 0.0240(6) Uani 1 1 d . . . . .
H9 H -0.040499 0.569746 0.033290 0.029 Uiso 1 1 calc R U . . .
C10 C 0.04694(18) 0.66726(18) 0.15797(18) 0.0216(6) Uani 1 1 d . . . . .
H10 H 0.095893 0.640990 0.172527 0.026 Uiso 1 1 calc R U . . .
C11 C -0.0357(2) 0.7191(2) 0.40498(19) 0.0367(8) Uani 1 1 d . . . . .
H11A H 0.030286 0.728576 0.408319 0.044 Uiso 0.552(10) 1 calc R U P A 1
H11B H -0.049988 0.779092 0.409091 0.044 Uiso 0.552(10) 1 calc R U P A 1
H11C H -0.030294 0.781961 0.400962 0.044 Uiso 0.448(10) 1 calc R U P A 2
H11D H 0.027114 0.711356 0.419290 0.044 Uiso 0.448(10) 1 calc R U P A 2
C12 C -0.0513(5) 0.6939(5) 0.4822(4) 0.0413(19) Uiso 0.552(10) 1 d . . P A 1
H12A H -0.041682 0.631805 0.476571 0.050 Uiso 0.552(10) 1 calc R U P A 1
H12B H -0.006737 0.740575 0.538326 0.050 Uiso 0.552(10) 1 calc R U P A 1
C13 C -0.1463(5) 0.6918(4) 0.4845(4) 0.0341(17) Uiso 0.552(10) 1 d . . P A 1
H13A H -0.189943 0.635188 0.436005 0.041 Uiso 0.552(10) 1 calc R U P A 1
H13B H -0.160846 0.747253 0.473707 0.041 Uiso 0.552(10) 1 calc R U P A 1
C14 C -0.1596(6) 0.6913(5) 0.5747(5) 0.055(2) Uiso 0.552(10) 1 d . . P A 1
H14A H -0.225508 0.669158 0.567720 0.083 Uiso 0.552(10) 1 calc R U P A 1
H14B H -0.133953 0.754837 0.619084 0.083 Uiso 0.552(10) 1 calc R U P A 1
H14C H -0.127611 0.649476 0.594596 0.083 Uiso 0.552(10) 1 calc R U P A 1
C12A C -0.0798(6) 0.7123(5) 0.4846(5) 0.0240(19) Uiso 0.448(10) 1 d . . P A 2
H12C H -0.066760 0.658521 0.500161 0.029 Uiso 0.448(10) 1 calc R U P A 2
H12D H -0.046477 0.769431 0.537616 0.029 Uiso 0.448(10) 1 calc R U P A 2
C13A C -0.1847(7) 0.7011(6) 0.4679(5) 0.041(2) Uiso 0.448(10) 1 d . . P A 2
H13C H -0.220215 0.638557 0.422915 0.050 Uiso 0.448(10) 1 calc R U P A 2
H13D H -0.201462 0.749047 0.444424 0.050 Uiso 0.448(10) 1 calc R U P A 2
C14A C -0.2091(7) 0.7122(7) 0.5564(6) 0.058(3) Uiso 0.448(10) 1 d . . P A 2
H14D H -0.276174 0.698124 0.544434 0.086 Uiso 0.448(10) 1 calc R U P A 2
H14E H -0.179811 0.776654 0.598209 0.086 Uiso 0.448(10) 1 calc R U P A 2
H14F H -0.186694 0.668902 0.582519 0.086 Uiso 0.448(10) 1 calc R U P A 2
C15 C 0.4497(2) 0.78573(19) 0.62955(17) 0.0257(7) Uani 1 1 d . . . . .
H15 H 0.438840 0.823105 0.594210 0.031 Uiso 0.552(10) 1 calc R U P A 1
C16 C 0.51168(19) 0.7294(2) 0.62547(17) 0.0240(6) Uani 1 1 d . . . . .
H16A H 0.549624 0.722530 0.587100 0.029 Uiso 0.448(10) 1 calc R U P A 2
C17 C 0.50651(19) 0.68546(19) 0.68877(17) 0.0227(6) Uani 1 1 d . . . . .
H17 H 0.540498 0.643738 0.700337 0.027 Uiso 1 1 calc R U . . .
C18 C 0.44227(19) 0.71409(19) 0.73189(18) 0.0228(6) Uani 1 1 d . . . . .
H18 H 0.425382 0.695030 0.777383 0.027 Uiso 1 1 calc R U . . .
C19 C 0.40748(19) 0.77623(19) 0.69533(18) 0.0245(6) Uani 1 1 d . . . . .
H19 H 0.363236 0.806386 0.712219 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6279(2) 0.9686(2) 0.7952(2) 0.0346(8) Uani 1 1 d . . . . .
H20 H 0.621536 1.008961 0.762167 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6861(2) 0.9098(2) 0.7908(2) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.725650 0.903148 0.754020 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6759(2) 0.8625(2) 0.85018(18) 0.0290(7) Uani 1 1 d . . . . .
H22 H 0.707486 0.818766 0.860863 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6103(2) 0.8914(2) 0.89127(18) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.589768 0.870407 0.934248 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5807(2) 0.9572(2) 0.85710(19) 0.0326(8) Uani 1 1 d . . . . .
H24 H 0.536745 0.988221 0.873062 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5681(4) 0.7255(4) 0.5654(3) 0.0275(14) Uani 0.5 1 d . . P B 1
H25A H 0.543258 0.663576 0.516733 0.033 Uiso 0.5 1 calc R U P B 1
H25B H 0.631272 0.729549 0.598583 0.033 Uiso 0.5 1 calc R U P B 1
C26 C 0.5748(4) 0.8003(5) 0.5238(4) 0.0338(15) Uani 0.5 1 d . . P B 1
H26A H 0.592104 0.862519 0.571361 0.041 Uiso 0.5 1 calc R U P B 1
H26B H 0.513542 0.791007 0.482959 0.041 Uiso 0.5 1 calc R U P B 1
C27 C 0.6456(5) 0.7987(6) 0.4719(4) 0.049(2) Uani 0.5 1 d . . P B 1
H27A H 0.708454 0.821434 0.514487 0.059 Uiso 0.5 1 calc R U P B 1
H27B H 0.636465 0.733383 0.433306 0.059 Uiso 0.5 1 calc R U P B 1
C28 C 0.6380(7) 0.8580(7) 0.4155(6) 0.086(3) Uiso 0.5 1 d . . P B 1
H28A H 0.575046 0.837578 0.374998 0.129 Uiso 0.5 1 calc R U P B 1
H28B H 0.681663 0.851794 0.380543 0.129 Uiso 0.5 1 calc R U P B 1
H28C H 0.652200 0.923660 0.453824 0.129 Uiso 0.5 1 calc R U P B 1
C25A C 0.4416(4) 0.8445(5) 0.5690(4) 0.0334(15) Uani 0.5 1 d . . P C 2
H25C H 0.386815 0.809072 0.516462 0.040 Uiso 0.5 1 calc R U P C 2
H25D H 0.429016 0.902615 0.602059 0.040 Uiso 0.5 1 calc R U P C 2
C26A C 0.5230(5) 0.8724(5) 0.5349(4) 0.0433(18) Uani 0.5 1 d . . P C 2
H26C H 0.531158 0.815521 0.494327 0.052 Uiso 0.5 1 calc R U P C 2
H26D H 0.579931 0.902494 0.585976 0.052 Uiso 0.5 1 calc R U P C 2
C27A C 0.5089(6) 0.9400(6) 0.4853(5) 0.057(2) Uani 0.5 1 d . . P C 2
H27C H 0.455924 0.907493 0.430615 0.069 Uiso 0.5 1 calc R U P C 2
H27D H 0.493875 0.993598 0.523592 0.069 Uiso 0.5 1 calc R U P C 2
C28A C 0.5935(7) 0.9764(7) 0.4599(6) 0.081(3) Uiso 0.5 1 d . . P C 2
H28D H 0.577787 1.009426 0.418946 0.121 Uiso 0.5 1 calc R U P C 2
H28E H 0.614916 0.923746 0.430529 0.121 Uiso 0.5 1 calc R U P C 2
H28F H 0.642514 1.019521 0.513631 0.121 Uiso 0.5 1 calc R U P C 2
C33 C 0.46014(19) 0.1564(2) -0.20341(18) 0.0232(6) Uani 1 1 d . . . . .
C34 C 0.45928(19) 0.24722(19) -0.16341(19) 0.0261(7) Uani 1 1 d . . . . .
C35 C 0.38158(19) 0.26180(19) -0.14137(18) 0.0222(6) Uani 1 1 d . . . . .
C36 C 0.30734(18) 0.18650(18) -0.15863(17) 0.0178(6) Uani 1 1 d . . . . .
C37 C 0.12899(17) 0.01587(17) -0.19177(16) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.14584(18) 0.05508(18) -0.10002(16) 0.0172(6) Uani 1 1 d . . . . .
C39 C 0.0796(2) 0.07123(18) -0.05859(16) 0.0199(6) Uani 1 1 d . . . . .
C40 C -0.01073(19) 0.04705(19) -0.10896(18) 0.0207(6) Uani 1 1 d . . . . .
C41 C -0.03247(17) 0.00551(18) -0.19994(17) 0.0180(6) Uani 1 1 d . . . . .
C42 C 0.03602(18) -0.01036(17) -0.23861(16) 0.0150(5) Uani 1 1 d . . . . .
C43 C 0.18628(17) -0.02798(17) -0.34147(15) 0.0139(5) Uani 1 1 d . . . . .
C44 C 0.14974(18) 0.03159(17) -0.37777(16) 0.0167(6) Uani 1 1 d . . . . .
C45 C 0.12686(19) 0.02056(19) -0.46633(17) 0.0213(6) Uani 1 1 d . . . . .
C46 C 0.1431(2) -0.0524(2) -0.52549(16) 0.0254(7) Uani 1 1 d . . . . .
C47 C 0.18101(19) -0.11314(18) -0.49446(16) 0.0209(6) Uani 1 1 d . . . . .
C48 C 0.20124(17) -0.10014(18) -0.40477(16) 0.0166(6) Uani 1 1 d . . . . .
C49 C 0.24189(17) -0.08573(18) -0.19932(16) 0.0153(5) Uani 1 1 d . . . . .
C50 C 0.18021(17) -0.17442(18) -0.23475(16) 0.0166(6) Uani 1 1 d . . . . .
C51 C 0.19355(19) -0.24990(19) -0.21116(18) 0.0214(6) Uani 1 1 d . . . . .
C52 C 0.2732(2) -0.2371(2) -0.14638(19) 0.0232(6) Uani 1 1 d . . . . .
C53 C 0.33561(19) -0.1506(2) -0.10621(17) 0.0222(6) Uani 1 1 d . . . . .
C54 C 0.31941(17) -0.07723(18) -0.13270(16) 0.0155(5) Uani 1 1 d . . . . .
C32 C 0.38435(18) 0.08388(18) -0.22040(16) 0.0175(6) Uani 1 1 d . . . . .
C31 C 0.30375(17) 0.09340(17) -0.19860(15) 0.0137(5) Uani 1 1 d . . . . .
C61 C 0.36557(18) 0.48296(18) 0.22784(17) 0.0181(6) Uani 1 1 d . . . . .
C62 C 0.45162(19) 0.5474(2) 0.27075(18) 0.0231(6) Uani 1 1 d . . . . .
C63 C 0.53084(19) 0.5394(2) 0.2476(2) 0.0299(7) Uani 1 1 d . . . . .
C64 C 0.5261(2) 0.4619(2) 0.1781(2) 0.0310(7) Uani 1 1 d . . . . .
C65 C 0.4436(2) 0.3957(2) 0.13275(19) 0.0260(7) Uani 1 1 d . . . . .
C66 C 0.36544(18) 0.40767(19) 0.15712(17) 0.0198(6) Uani 1 1 d . . . . .
C67 C 0.18188(17) 0.41468(17) 0.20901(15) 0.0144(5) Uani 1 1 d . . . . .
C68 C 0.09391(18) 0.40785(18) 0.16070(16) 0.0165(6) Uani 1 1 d . . . . .
C69 C 0.01909(17) 0.32992(19) 0.13115(16) 0.0185(6) Uani 1 1 d . . . . .
C70 C 0.02898(18) 0.25172(18) 0.15047(16) 0.0180(6) Uani 1 1 d . . . . .
C71 C 0.11479(18) 0.25438(18) 0.19881(16) 0.0171(6) Uani 1 1 d . . . . .
C72 C 0.18666(17) 0.33351(18) 0.22633(16) 0.0156(5) Uani 1 1 d . . . . .
C73 C 0.28097(18) 0.53258(18) 0.36170(17) 0.0195(6) Uani 1 1 d . . . . .
C74 C 0.21220(19) 0.56552(19) 0.39213(17) 0.0223(6) Uani 1 1 d . . . . .
C75 C 0.2029(2) 0.5787(2) 0.47569(19) 0.0277(7) Uani 1 1 d . . . . .
C76 C 0.2640(2) 0.5564(2) 0.53535(17) 0.0280(7) Uani 1 1 d . . . . .
C77 C 0.3321(2) 0.52210(19) 0.50928(17) 0.0248(6) Uani 1 1 d . . . . .
C78 C 0.34015(18) 0.51246(18) 0.42500(17) 0.0204(6) Uani 1 1 d . . . . .
C79 C 0.26640(17) 0.59544(18) 0.22017(17) 0.0173(6) Uani 1 1 d . . . . .
C80 C 0.28787(18) 0.68907(19) 0.27278(18) 0.0207(6) Uani 1 1 d . . . . .
C81 C 0.28624(19) 0.76050(19) 0.23925(19) 0.0245(6) Uani 1 1 d . . . . .
C82 C 0.26513(19) 0.7410(2) 0.1491(2) 0.0265(7) Uani 1 1 d . . . . .
C83 C 0.24616(18) 0.6500(2) 0.09373(18) 0.0228(6) Uani 1 1 d . . . . .
C84 C 0.24719(17) 0.58062(18) 0.12997(17) 0.0183(6) Uani 1 1 d . . . . .
B1 B 0.2151(2) -0.0011(2) -0.23208(18) 0.0140(6) Uani 1 1 d . . . . .
B2 B 0.2738(2) 0.5069(2) 0.25512(19) 0.0160(6) 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
C3 Fe1 C2 39.96(11) . . ?
C3 Fe1 C8 108.43(11) . . ?
C2 Fe1 C8 120.43(11) . . ?
C3 Fe1 C4 39.95(11) . . ?
C2 Fe1 C4 66.69(11) . . ?
C8 Fe1 C4 127.25(11) . . ?
C3 Fe1 C7 126.43(11) . . ?
C2 Fe1 C7 108.78(11) . . ?
C8 Fe1 C7 39.91(11) . . ?
C4 Fe1 C7 163.55(11) . . ?
C3 Fe1 C9 121.26(11) . . ?
C2 Fe1 C9 154.86(11) . . ?
C8 Fe1 C9 39.85(10) . . ?
C4 Fe1 C9 110.29(11) . . ?
C7 Fe1 C9 66.57(11) . . ?
C3 Fe1 C10 155.59(11) . . ?
C2 Fe1 C10 163.69(11) . . ?
C8 Fe1 C10 66.60(11) . . ?
C4 Fe1 C10 122.51(11) . . ?
C7 Fe1 C10 66.23(10) . . ?
C9 Fe1 C10 39.43(10) . . ?
C3 Fe1 C6 163.10(10) . . ?
C2 Fe1 C6 127.05(11) . . ?
C8 Fe1 C6 66.67(11) . . ?
C4 Fe1 C6 155.82(11) . . ?
C7 Fe1 C6 39.49(10) . . ?
C9 Fe1 C6 66.23(11) . . ?
C10 Fe1 C6 39.28(10) . . ?
C3 Fe1 C5 66.53(11) . . ?
C2 Fe1 C5 66.00(11) . . ?
C8 Fe1 C5 164.43(11) . . ?
C4 Fe1 C5 39.49(11) . . ?
C7 Fe1 C5 154.99(11) . . ?
C9 Fe1 C5 128.75(11) . . ?
C10 Fe1 C5 111.43(11) . . ?
C6 Fe1 C5 122.44(11) . . ?
C3 Fe1 C1 66.92(11) . . ?
C2 Fe1 C1 39.52(10) . . ?
C8 Fe1 C1 154.23(10) . . ?
C4 Fe1 C1 66.60(11) . . ?
C7 Fe1 C1 120.84(11) . . ?
C9 Fe1 C1 164.56(11) . . ?
C10 Fe1 C1 128.16(11) . . ?
C6 Fe1 C1 109.94(11) . . ?
C5 Fe1 C1 39.29(10) . . ?
C18 Fe2 C23 108.06(12) . . ?
C18 Fe2 C17 40.00(10) . . ?
C23 Fe2 C17 123.43(12) . . ?
C18 Fe2 C22 122.46(12) . . ?
C23 Fe2 C22 39.85(11) . . ?
C17 Fe2 C22 108.15(11) . . ?
C18 Fe2 C24 124.54(12) . . ?
C23 Fe2 C24 39.80(12) . . ?
C17 Fe2 C24 159.56(12) . . ?
C22 Fe2 C24 66.57(11) . . ?
C18 Fe2 C19 39.98(10) . . ?
C23 Fe2 C19 123.67(12) . . ?
C17 Fe2 C19 66.81(11) . . ?
C22 Fe2 C19 158.26(12) . . ?
C24 Fe2 C19 110.26(11) . . ?
C18 Fe2 C21 157.62(11) . . ?
C23 Fe2 C21 66.41(12) . . ?
C17 Fe2 C21 123.24(11) . . ?
C22 Fe2 C21 39.31(12) . . ?
C24 Fe2 C21 66.18(12) . . ?
C19 Fe2 C21 161.26(12) . . ?
C18 Fe2 C20 160.74(11) . . ?
C23 Fe2 C20 66.42(13) . . ?
C17 Fe2 C20 158.66(12) . . ?
C22 Fe2 C20 66.10(12) . . ?
C24 Fe2 C20 39.41(12) . . ?
C19 Fe2 C20 126.22(11) . . ?
C21 Fe2 C20 39.25(12) . . ?
C18 Fe2 C16 66.76(11) . . ?
C23 Fe2 C16 159.12(11) . . ?
C17 Fe2 C16 39.57(11) . . ?
C22 Fe2 C16 124.25(11) . . ?
C24 Fe2 C16 159.80(12) . . ?
C19 Fe2 C16 66.36(11) . . ?
C21 Fe2 C16 110.14(11) . . ?
C20 Fe2 C16 125.03(12) . . ?
C18 Fe2 C15 66.56(11) . . ?
C23 Fe2 C15 159.20(11) . . ?
C17 Fe2 C15 66.39(11) . . ?
C22 Fe2 C15 160.26(12) . . ?
C24 Fe2 C15 125.19(11) . . ?
C19 Fe2 C15 39.28(11) . . ?
C21 Fe2 C15 126.26(12) . . ?
C20 Fe2 C15 111.58(12) . . ?
C16 Fe2 C15 39.46(10) . . ?
C2 C1 C5 106.5(2) . . ?
C2 C1 C11 127.3(3) . . ?
C5 C1 C11 126.1(3) . . ?
C2 C1 Fe1 68.47(15) . . ?
C5 C1 Fe1 69.72(15) . . ?
C11 C1 Fe1 125.1(2) . . ?
C3 C2 C1 109.0(2) . . ?
C3 C2 Fe1 69.51(15) . . ?
C1 C2 Fe1 72.01(15) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 124.6 . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 Fe1 70.53(16) . . ?
C4 C3 Fe1 70.62(16) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 124.3 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Fe1 71.31(16) . . ?
C3 C4 Fe1 69.43(15) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 124.8 . . ?
C4 C5 C1 108.9(2) . . ?
C4 C5 Fe1 69.20(16) . . ?
C1 C5 Fe1 70.99(15) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 107.8(2) . . ?
C7 C6 Fe1 69.33(16) . . ?
C10 C6 Fe1 70.31(16) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 Fe1 71.18(16) . . ?
C8 C7 Fe1 69.91(15) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 124.7 . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 Fe1 70.18(15) . . ?
C9 C8 Fe1 70.61(15) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Fe1 C8 H8 124.6 . . ?
C10 C9 C8 108.1(2) . . ?
C10 C9 Fe1 70.76(15) . . ?
C8 C9 Fe1 69.54(15) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 125.3 . . ?
C6 C10 C9 108.2(2) . . ?
C6 C10 Fe1 70.41(15) . . ?
C9 C10 Fe1 69.81(15) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 125.5 . . ?
C12 C11 C1 113.1(4) . . ?
C1 C11 C12A 112.0(4) . . ?
C12 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C1 C11 H11C 109.2 . . ?
C12A C11 H11C 109.2 . . ?
C1 C11 H11D 109.2 . . ?
C12A C11 H11D 109.2 . . ?
H11C C11 H11D 107.9 . . ?
C13 C12 C11 109.4(5) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 111.9(6) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C12A C11 118.3(5) . . ?
C13A C12A H12C 107.7 . . ?
C11 C12A H12C 107.7 . . ?
C13A C12A H12D 107.7 . . ?
C11 C12A H12D 107.7 . . ?
H12C C12A H12D 107.1 . . ?
C12A C13A C14A 109.7(7) . . ?
C12A C13A H13C 109.7 . . ?
C14A C13A H13C 109.7 . . ?
C12A C13A H13D 109.7 . . ?
C14A C13A H13D 109.7 . . ?
H13C C13A H13D 108.2 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C19 C15 C16 107.9(2) . . ?
C19 C15 C25A 132.3(3) . . ?
C16 C15 C25A 119.8(3) . . ?
C19 C15 Fe2 69.13(15) . . ?
C16 C15 Fe2 69.92(14) . . ?
C25A C15 Fe2 125.0(3) . . ?
C19 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe2 C15 H15 126.5 . . ?
C17 C16 C15 107.6(2) . . ?
C17 C16 C25 130.7(3) . . ?
C15 C16 C25 121.7(3) . . ?
C17 C16 Fe2 68.85(15) . . ?
C15 C16 Fe2 70.62(15) . . ?
C25 C16 Fe2 124.8(3) . . ?
C17 C16 H16A 126.2 . . ?
C15 C16 H16A 126.2 . . ?
Fe2 C16 H16A 125.9 . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 Fe2 69.63(15) . . ?
C16 C17 Fe2 71.58(16) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
Fe2 C17 H17 124.6 . . ?
C17 C18 C19 107.8(2) . . ?
C17 C18 Fe2 70.37(16) . . ?
C19 C18 Fe2 70.86(16) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe2 C18 H18 124.3 . . ?
C15 C19 C18 108.3(2) . . ?
C15 C19 Fe2 71.60(16) . . ?
C18 C19 Fe2 69.16(16) . . ?
C15 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe2 C19 H19 125.0 . . ?
C21 C20 C24 107.9(3) . . ?
C21 C20 Fe2 70.06(17) . . ?
C24 C20 Fe2 69.50(18) . . ?
C21 C20 H20 126.1 . . ?
C24 C20 H20 126.1 . . ?
Fe2 C20 H20 125.9 . . ?
C22 C21 C20 108.4(3) . . ?
C22 C21 Fe2 69.84(17) . . ?
C20 C21 Fe2 70.68(17) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe2 C21 H21 125.2 . . ?
C21 C22 C23 108.0(3) . . ?
C21 C22 Fe2 70.86(16) . . ?
C23 C22 Fe2 69.60(16) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe2 C22 H22 125.1 . . ?
C24 C23 C22 107.8(3) . . ?
C24 C23 Fe2 70.59(16) . . ?
C22 C23 Fe2 70.54(15) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe2 C23 H23 124.4 . . ?
C20 C24 C23 108.0(3) . . ?
C20 C24 Fe2 71.09(17) . . ?
C23 C24 Fe2 69.60(16) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Fe2 C24 H24 124.9 . . ?
C16 C25 C26 116.4(4) . . ?
C16 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
C16 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 C27 112.5(5) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.2(7) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26A C25A C15 118.4(5) . . ?
C26A C25A H25C 107.7 . . ?
C15 C25A H25C 107.7 . . ?
C26A C25A H25D 107.7 . . ?
C15 C25A H25D 107.7 . . ?
H25C C25A H25D 107.1 . . ?
C25A C26A C27A 112.0(6) . . ?
C25A C26A H26C 109.2 . . ?
C27A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
C27A C26A H26D 109.2 . . ?
H26C C26A H26D 107.9 . . ?
C28A C27A C26A 112.4(7) . . ?
C28A C27A C27A 89.5(7) . 2_676 ?
C26A C27A C27A 135.4(8) . 2_676 ?
C28A C27A H27C 109.1 . . ?
C26A C27A H27C 109.1 . . ?
C27A C27A H27C 98.5 2_676 . ?
C28A C27A H27D 109.1 . . ?
C26A C27A H27D 109.1 . . ?
C27A C27A H27D 26.9 2_676 . ?
H27C C27A H27D 107.9 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
F2 C33 C32 120.3(2) . . ?
F2 C33 C34 120.0(3) . . ?
C32 C33 C34 119.7(2) . . ?
F3 C34 C35 121.0(2) . . ?
F3 C34 C33 120.7(2) . . ?
C35 C34 C33 118.3(3) . . ?
F4 C35 C34 119.5(3) . . ?
F4 C35 C36 120.5(2) . . ?
C34 C35 C36 120.0(2) . . ?
F5 C36 C35 114.6(2) . . ?
F5 C36 C31 120.7(2) . . ?
C35 C36 C31 124.7(2) . . ?
C42 C37 C38 112.8(2) . . ?
C42 C37 B1 127.6(2) . . ?
C38 C37 B1 119.5(2) . . ?
F6 C38 C39 116.5(2) . . ?
F6 C38 C37 118.8(2) . . ?
C39 C38 C37 124.8(2) . . ?
F7 C39 C40 120.0(2) . . ?
F7 C39 C38 120.4(2) . . ?
C40 C39 C38 119.6(2) . . ?
F8 C40 C39 120.8(2) . . ?
F8 C40 C41 120.6(2) . . ?
C39 C40 C41 118.6(2) . . ?
F9 C41 C40 119.3(2) . . ?
F9 C41 C42 120.8(2) . . ?
C40 C41 C42 119.9(2) . . ?
F10 C42 C41 114.9(2) . . ?
F10 C42 C37 120.9(2) . . ?
C41 C42 C37 124.3(2) . . ?
C48 C43 C44 112.5(2) . . ?
C48 C43 B1 128.3(2) . . ?
C44 C43 B1 118.9(2) . . ?
F11 C44 C45 115.5(2) . . ?
F11 C44 C43 119.2(2) . . ?
C45 C44 C43 125.3(2) . . ?
F12 C45 C46 119.8(2) . . ?
F12 C45 C44 120.9(2) . . ?
C46 C45 C44 119.3(2) . . ?
F13 C46 C45 120.6(2) . . ?
F13 C46 C47 120.5(2) . . ?
C45 C46 C47 118.9(2) . . ?
F14 C47 C46 119.9(2) . . ?
F14 C47 C48 120.4(2) . . ?
C46 C47 C48 119.7(2) . . ?
F15 C48 C47 114.8(2) . . ?
F15 C48 C43 120.9(2) . . ?
C47 C48 C43 124.3(2) . . ?
C50 C49 C54 113.2(2) . . ?
C50 C49 B1 119.7(2) . . ?
C54 C49 B1 126.9(2) . . ?
F16 C50 C51 115.7(2) . . ?
F16 C50 C49 119.2(2) . . ?
C51 C50 C49 125.1(2) . . ?
F17 C51 C52 120.5(2) . . ?
F17 C51 C50 121.0(2) . . ?
C52 C51 C50 118.5(3) . . ?
F18 C52 C53 120.3(2) . . ?
F18 C52 C51 120.1(3) . . ?
C53 C52 C51 119.6(2) . . ?
F19 C53 C52 120.2(2) . . ?
F19 C53 C54 120.1(3) . . ?
C52 C53 C54 119.7(2) . . ?
F20 C54 C53 114.9(2) . . ?
F20 C54 C49 121.3(2) . . ?
C53 C54 C49 123.8(3) . . ?
F1 C32 C33 115.8(2) . . ?
F1 C32 C31 119.1(2) . . ?
C33 C32 C31 125.1(2) . . ?
C36 C31 C32 112.2(2) . . ?
C36 C31 B1 128.6(2) . . ?
C32 C31 B1 118.7(2) . . ?
C62 C61 C66 113.3(2) . . ?
C62 C61 B2 119.8(2) . . ?
C66 C61 B2 126.5(2) . . ?
F21 C62 C63 116.1(3) . . ?
F21 C62 C61 119.1(2) . . ?
C63 C62 C61 124.8(3) . . ?
F22 C63 C64 120.1(3) . . ?
F22 C63 C62 121.1(3) . . ?
C64 C63 C62 118.8(3) . . ?
F23 C64 C65 120.1(3) . . ?
F23 C64 C63 120.3(3) . . ?
C65 C64 C63 119.6(3) . . ?
F24 C65 C64 120.0(2) . . ?
F24 C65 C66 120.4(3) . . ?
C64 C65 C66 119.6(3) . . ?
F25 C66 C65 114.5(2) . . ?
F25 C66 C61 121.6(2) . . ?
C65 C66 C61 123.9(3) . . ?
C68 C67 C72 112.2(2) . . ?
C68 C67 B2 128.9(2) . . ?
C72 C67 B2 118.6(2) . . ?
F26 C68 C69 114.5(2) . . ?
F26 C68 C67 120.5(2) . . ?
C69 C68 C67 124.9(2) . . ?
F27 C69 C70 119.6(2) . . ?
F27 C69 C68 120.6(2) . . ?
C70 C69 C68 119.8(2) . . ?
F28 C70 C69 121.0(2) . . ?
F28 C70 C71 120.9(2) . . ?
C69 C70 C71 118.1(2) . . ?
F29 C71 C72 120.5(2) . . ?
F29 C71 C70 119.8(2) . . ?
C72 C71 C70 119.7(2) . . ?
F30 C72 C71 115.5(2) . . ?
F30 C72 C67 119.1(2) . . ?
C71 C72 C67 125.4(2) . . ?
C78 C73 C74 112.8(2) . . ?
C78 C73 B2 127.7(2) . . ?
C74 C73 B2 118.8(2) . . ?
F31 C74 C75 115.9(2) . . ?
F31 C74 C73 119.0(2) . . ?
C75 C74 C73 125.1(3) . . ?
F32 C75 C74 120.8(3) . . ?
F32 C75 C76 120.1(2) . . ?
C74 C75 C76 119.0(3) . . ?
F33 C76 C77 120.8(3) . . ?
F33 C76 C75 120.3(3) . . ?
C77 C76 C75 118.9(2) . . ?
F34 C77 C76 119.7(2) . . ?
F34 C77 C78 120.4(2) . . ?
C76 C77 C78 119.9(3) . . ?
F35 C78 C73 120.8(2) . . ?
F35 C78 C77 114.9(2) . . ?
C73 C78 C77 124.3(2) . . ?
C84 C79 C80 113.1(2) . . ?
C84 C79 B2 119.6(2) . . ?
C80 C79 B2 126.9(2) . . ?
F36 C80 C81 115.0(2) . . ?
F36 C80 C79 121.0(2) . . ?
C81 C80 C79 124.0(3) . . ?
F37 C81 C82 119.4(3) . . ?
F37 C81 C80 120.5(3) . . ?
C82 C81 C80 120.0(2) . . ?
F38 C82 C81 120.9(3) . . ?
F38 C82 C83 120.4(3) . . ?
C81 C82 C83 118.7(2) . . ?
F39 C83 C82 120.2(2) . . ?
F39 C83 C84 120.5(2) . . ?
C82 C83 C84 119.4(3) . . ?
F40 C84 C83 115.8(2) . . ?
F40 C84 C79 119.4(2) . . ?
C83 C84 C79 124.8(2) . . ?
C37 B1 C43 112.2(2) . . ?
C37 B1 C31 114.4(2) . . ?
C43 B1 C31 101.1(2) . . ?
C37 B1 C49 102.8(2) . . ?
C43 B1 C49 113.7(2) . . ?
C31 B1 C49 113.0(2) . . ?
C73 B2 C67 100.9(2) . . ?
C73 B2 C61 115.3(2) . . ?
C67 B2 C61 111.9(2) . . ?
C73 B2 C79 113.2(2) . . ?
C67 B2 C79 115.0(2) . . ?
C61 B2 C79 101.2(2) . . ?
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 C3 2.055(3) . ?
Fe1 C2 2.068(3) . ?
Fe1 C8 2.070(3) . ?
Fe1 C4 2.071(3) . ?
Fe1 C7 2.073(3) . ?
Fe1 C9 2.084(3) . ?
Fe1 C10 2.096(3) . ?
Fe1 C6 2.097(3) . ?
Fe1 C5 2.098(3) . ?
Fe1 C1 2.115(3) . ?
Fe2 C18 2.058(3) . ?
Fe2 C23 2.066(3) . ?
Fe2 C17 2.068(3) . ?
Fe2 C22 2.078(3) . ?
Fe2 C24 2.079(3) . ?
Fe2 C19 2.081(3) . ?
Fe2 C21 2.091(3) . ?
Fe2 C20 2.099(3) . ?
Fe2 C16 2.104(3) . ?
Fe2 C15 2.113(3) . ?
F1 C32 1.358(3) . ?
F2 C33 1.345(3) . ?
F3 C34 1.339(3) . ?
F4 C35 1.349(3) . ?
F5 C36 1.355(3) . ?
F6 C38 1.355(3) . ?
F7 C39 1.349(3) . ?
F8 C40 1.343(3) . ?
F9 C41 1.347(3) . ?
F10 C42 1.353(3) . ?
F11 C44 1.367(3) . ?
F12 C45 1.349(3) . ?
F13 C46 1.345(3) . ?
F14 C47 1.348(3) . ?
F15 C48 1.358(3) . ?
F16 C50 1.356(3) . ?
F17 C51 1.342(3) . ?
F18 C52 1.347(3) . ?
F19 C53 1.351(3) . ?
F20 C54 1.353(3) . ?
F21 C62 1.360(3) . ?
F22 C63 1.344(3) . ?
F23 C64 1.350(3) . ?
F24 C65 1.351(3) . ?
F25 C66 1.356(3) . ?
F26 C68 1.365(3) . ?
F27 C69 1.348(3) . ?
F28 C70 1.338(3) . ?
F29 C71 1.346(3) . ?
F30 C72 1.361(3) . ?
F31 C74 1.360(3) . ?
F32 C75 1.345(3) . ?
F33 C76 1.349(3) . ?
F34 C77 1.346(3) . ?
F35 C78 1.355(3) . ?
F36 C80 1.352(3) . ?
F37 C81 1.348(3) . ?
F38 C82 1.344(3) . ?
F39 C83 1.345(3) . ?
F40 C84 1.358(3) . ?
C1 C2 1.415(4) . ?
C1 C5 1.416(4) . ?
C1 C11 1.496(4) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(4) . ?
C6 C10 1.410(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.488(7) . ?
C11 C12A 1.624(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 C13 1.475(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.544(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A C13A 1.552(11) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.553(11) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C19 1.410(4) . ?
C15 C16 1.424(4) . ?
C15 C25A 1.542(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(4) . ?
C16 C25 1.452(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.411(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.408(4) . ?
C20 C24 1.409(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.515(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.530(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.495(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25A C26A 1.526(9) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.531(9) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.516(12) . ?
C27A C27A 1.882(16) 2_676 ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C33 C32 1.370(4) . ?
C33 C34 1.377(4) . ?
C34 C35 1.372(4) . ?
C35 C36 1.380(4) . ?
C36 C31 1.389(3) . ?
C37 C42 1.388(3) . ?
C37 C38 1.391(3) . ?
C37 B1 1.648(4) . ?
C38 C39 1.375(4) . ?
C39 C40 1.372(4) . ?
C40 C41 1.374(4) . ?
C41 C42 1.378(4) . ?
C43 C48 1.385(3) . ?
C43 C44 1.389(3) . ?
C43 B1 1.654(3) . ?
C44 C45 1.370(3) . ?
C45 C46 1.367(4) . ?
C46 C47 1.371(4) . ?
C47 C48 1.382(3) . ?
C49 C50 1.385(4) . ?
C49 C54 1.390(3) . ?
C49 B1 1.657(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.377(4) . ?
C52 C53 1.364(4) . ?
C53 C54 1.388(4) . ?
C32 C31 1.396(3) . ?
C31 B1 1.655(4) . ?
C61 C62 1.385(4) . ?
C61 C66 1.386(4) . ?
C61 B2 1.659(4) . ?
C62 C63 1.380(4) . ?
C63 C64 1.372(4) . ?
C64 C65 1.362(4) . ?
C65 C66 1.386(4) . ?
C67 C68 1.384(3) . ?
C67 C72 1.389(3) . ?
C67 B2 1.654(4) . ?
C68 C69 1.378(4) . ?
C69 C70 1.376(4) . ?
C70 C71 1.377(4) . ?
C71 C72 1.367(4) . ?
C73 C78 1.383(4) . ?
C73 C74 1.396(4) . ?
C73 B2 1.651(4) . ?
C74 C75 1.372(4) . ?
C75 C76 1.380(4) . ?
C76 C77 1.368(4) . ?
C77 C78 1.385(4) . ?
C79 C84 1.385(4) . ?
C79 C80 1.387(4) . ?
C79 B2 1.659(4) . ?
C80 C81 1.383(4) . ?
C81 C82 1.370(4) . ?
C82 C83 1.371(4) . ?
C83 C84 1.382(4) . ?
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 0.3(3) . . . . ?
C11 C1 C2 C3 178.4(3) . . . . ?
Fe1 C1 C2 C3 59.91(19) . . . . ?
C5 C1 C2 Fe1 -59.60(19) . . . . ?
C11 C1 C2 Fe1 118.5(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Fe1 C2 C3 C4 61.19(19) . . . . ?
C1 C2 C3 Fe1 -61.5(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
Fe1 C3 C4 C5 61.3(2) . . . . ?
C2 C3 C4 Fe1 -61.14(19) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe1 C4 C5 C1 60.1(2) . . . . ?
C3 C4 C5 Fe1 -60.06(19) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C11 C1 C5 C4 -178.3(3) . . . . ?
Fe1 C1 C5 C4 -59.0(2) . . . . ?
C2 C1 C5 Fe1 58.80(19) . . . . ?
C11 C1 C5 Fe1 -119.3(3) . . . . ?
C10 C6 C7 C8 -0.2(3) . . . . ?
Fe1 C6 C7 C8 -60.26(19) . . . . ?
C10 C6 C7 Fe1 60.03(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 -61.09(19) . . . . ?
C6 C7 C8 Fe1 61.1(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
Fe1 C8 C9 C10 -60.54(19) . . . . ?
C7 C8 C9 Fe1 60.82(19) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
Fe1 C6 C10 C9 59.82(19) . . . . ?
C7 C6 C10 Fe1 -59.41(19) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
Fe1 C9 C10 C6 -60.19(19) . . . . ?
C8 C9 C10 Fe1 59.77(19) . . . . ?
C2 C1 C11 C12 102.6(5) . . . . ?
C5 C1 C11 C12 -79.7(5) . . . . ?
Fe1 C1 C11 C12 -169.1(4) . . . . ?
C2 C1 C11 C12A 80.2(5) . . . . ?
C5 C1 C11 C12A -102.1(5) . . . . ?
Fe1 C1 C11 C12A 168.6(4) . . . . ?
C1 C11 C12 C13 -66.0(6) . . . . ?
C11 C12 C13 C14 -165.4(5) . . . . ?
C1 C11 C12A C13A -46.0(7) . . . . ?
C11 C12A C13A C14A -170.8(6) . . . . ?
C19 C15 C16 C17 0.2(3) . . . . ?
C25A C15 C16 C17 178.7(3) . . . . ?
Fe2 C15 C16 C17 59.12(18) . . . . ?
C19 C15 C16 C25 -178.5(3) . . . . ?
Fe2 C15 C16 C25 -119.5(4) . . . . ?
C19 C15 C16 Fe2 -58.91(19) . . . . ?
C25A C15 C16 Fe2 119.6(4) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C25 C16 C17 C18 178.4(4) . . . . ?
Fe2 C16 C17 C18 60.18(19) . . . . ?
C15 C16 C17 Fe2 -60.24(18) . . . . ?
C25 C16 C17 Fe2 118.3(4) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
Fe2 C17 C18 C19 61.29(19) . . . . ?
C16 C17 C18 Fe2 -61.40(19) . . . . ?
C16 C15 C19 C18 -0.3(3) . . . . ?
C25A C15 C19 C18 -178.5(4) . . . . ?
Fe2 C15 C19 C18 -59.69(19) . . . . ?
C16 C15 C19 Fe2 59.41(19) . . . . ?
C25A C15 C19 Fe2 -118.8(4) . . . . ?
C17 C18 C19 C15 0.2(3) . . . . ?
Fe2 C18 C19 C15 61.22(19) . . . . ?
C17 C18 C19 Fe2 -60.98(19) . . . . ?
C24 C20 C21 C22 -0.5(3) . . . . ?
Fe2 C20 C21 C22 -59.9(2) . . . . ?
C24 C20 C21 Fe2 59.5(2) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
Fe2 C21 C22 C23 -60.0(2) . . . . ?
C20 C21 C22 Fe2 60.5(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
Fe2 C22 C23 C24 -61.1(2) . . . . ?
C21 C22 C23 Fe2 60.8(2) . . . . ?
C21 C20 C24 C23 0.3(3) . . . . ?
Fe2 C20 C24 C23 60.1(2) . . . . ?
C21 C20 C24 Fe2 -59.8(2) . . . . ?
C22 C23 C24 C20 0.0(3) . . . . ?
Fe2 C23 C24 C20 -61.0(2) . . . . ?
C22 C23 C24 Fe2 61.0(2) . . . . ?
C17 C16 C25 C26 -164.5(4) . . . . ?
C15 C16 C25 C26 13.9(6) . . . . ?
Fe2 C16 C25 C26 -73.5(5) . . . . ?
C16 C25 C26 C27 172.2(5) . . . . ?
C25 C26 C27 C28 167.9(6) . . . . ?
C19 C15 C25A C26A 153.9(5) . . . . ?
C16 C15 C25A C26A -24.1(7) . . . . ?
Fe2 C15 C25A C26A 61.1(6) . . . . ?
C15 C25A C26A C27A -173.1(5) . . . . ?
C25A C26A C27A C28A 173.8(7) . . . . ?
C25A C26A C27A C27A 60.0(13) . . . 2_676 ?
F2 C33 C34 F3 0.2(4) . . . . ?
C32 C33 C34 F3 -178.9(2) . . . . ?
F2 C33 C34 C35 179.4(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
F3 C34 C35 F4 0.5(4) . . . . ?
C33 C34 C35 F4 -178.7(2) . . . . ?
F3 C34 C35 C36 179.8(2) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
F4 C35 C36 F5 -0.3(3) . . . . ?
C34 C35 C36 F5 -179.5(2) . . . . ?
F4 C35 C36 C31 178.7(2) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C42 C37 C38 F6 178.2(2) . . . . ?
B1 C37 C38 F6 2.3(4) . . . . ?
C42 C37 C38 C39 -3.0(4) . . . . ?
B1 C37 C38 C39 -179.0(2) . . . . ?
F6 C38 C39 F7 0.4(4) . . . . ?
C37 C38 C39 F7 -178.4(2) . . . . ?
F6 C38 C39 C40 179.4(2) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
F7 C39 C40 F8 0.6(4) . . . . ?
C38 C39 C40 F8 -178.5(2) . . . . ?
F7 C39 C40 C41 -179.7(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
F8 C40 C41 F9 0.3(4) . . . . ?
C39 C40 C41 F9 -179.4(2) . . . . ?
F8 C40 C41 C42 179.2(2) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
F9 C41 C42 F10 -3.0(3) . . . . ?
C40 C41 C42 F10 178.1(2) . . . . ?
F9 C41 C42 C37 176.6(2) . . . . ?
C40 C41 C42 C37 -2.3(4) . . . . ?
C38 C37 C42 F10 -176.6(2) . . . . ?
B1 C37 C42 F10 -1.1(4) . . . . ?
C38 C37 C42 C41 3.8(4) . . . . ?
B1 C37 C42 C41 179.3(2) . . . . ?
C48 C43 C44 F11 -178.1(2) . . . . ?
B1 C43 C44 F11 -3.6(4) . . . . ?
C48 C43 C44 C45 2.4(4) . . . . ?
B1 C43 C44 C45 176.8(3) . . . . ?
F11 C44 C45 F12 -1.5(4) . . . . ?
C43 C44 C45 F12 178.1(2) . . . . ?
F11 C44 C45 C46 178.1(2) . . . . ?
C43 C44 C45 C46 -2.3(4) . . . . ?
F12 C45 C46 F13 0.6(4) . . . . ?
C44 C45 C46 F13 -179.0(3) . . . . ?
F12 C45 C46 C47 -179.8(3) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
F13 C46 C47 F14 0.5(4) . . . . ?
C45 C46 C47 F14 -179.1(3) . . . . ?
F13 C46 C47 C48 -179.8(3) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
F14 C47 C48 F15 0.0(4) . . . . ?
C46 C47 C48 F15 -179.8(2) . . . . ?
F14 C47 C48 C43 179.3(2) . . . . ?
C46 C47 C48 C43 -0.4(4) . . . . ?
C44 C43 C48 F15 178.3(2) . . . . ?
B1 C43 C48 F15 4.5(4) . . . . ?
C44 C43 C48 C47 -1.0(4) . . . . ?
B1 C43 C48 C47 -174.8(3) . . . . ?
C54 C49 C50 F16 177.4(2) . . . . ?
B1 C49 C50 F16 2.0(3) . . . . ?
C54 C49 C50 C51 -2.8(4) . . . . ?
B1 C49 C50 C51 -178.2(2) . . . . ?
F16 C50 C51 F17 0.7(3) . . . . ?
C49 C50 C51 F17 -179.1(2) . . . . ?
F16 C50 C51 C52 -179.0(2) . . . . ?
C49 C50 C51 C52 1.2(4) . . . . ?
F17 C51 C52 F18 1.6(4) . . . . ?
C50 C51 C52 F18 -178.7(2) . . . . ?
F17 C51 C52 C53 -178.5(2) . . . . ?
C50 C51 C52 C53 1.2(4) . . . . ?
F18 C52 C53 F19 -0.2(4) . . . . ?
C51 C52 C53 F19 179.9(2) . . . . ?
F18 C52 C53 C54 178.2(2) . . . . ?
C51 C52 C53 C54 -1.7(4) . . . . ?
F19 C53 C54 F20 -1.2(3) . . . . ?
C52 C53 C54 F20 -179.5(2) . . . . ?
F19 C53 C54 C49 178.3(2) . . . . ?
C52 C53 C54 C49 -0.1(4) . . . . ?
C50 C49 C54 F20 -178.4(2) . . . . ?
B1 C49 C54 F20 -3.3(4) . . . . ?
C50 C49 C54 C53 2.3(3) . . . . ?
B1 C49 C54 C53 177.3(2) . . . . ?
F2 C33 C32 F1 -0.3(4) . . . . ?
C34 C33 C32 F1 178.8(2) . . . . ?
F2 C33 C32 C31 179.5(2) . . . . ?
C34 C33 C32 C31 -1.4(4) . . . . ?
F5 C36 C31 C32 178.5(2) . . . . ?
C35 C36 C31 C32 -0.4(4) . . . . ?
F5 C36 C31 B1 6.2(4) . . . . ?
C35 C36 C31 B1 -172.8(2) . . . . ?
F1 C32 C31 C36 -178.8(2) . . . . ?
C33 C32 C31 C36 1.4(4) . . . . ?
F1 C32 C31 B1 -5.6(3) . . . . ?
C33 C32 C31 B1 174.6(2) . . . . ?
C66 C61 C62 F21 177.4(2) . . . . ?
B2 C61 C62 F21 4.7(4) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
B2 C61 C62 C63 -173.1(2) . . . . ?
F21 C62 C63 F22 0.7(4) . . . . ?
C61 C62 C63 F22 178.6(2) . . . . ?
F21 C62 C63 C64 -178.9(2) . . . . ?
C61 C62 C63 C64 -1.1(4) . . . . ?
F22 C63 C64 F23 2.0(4) . . . . ?
C62 C63 C64 F23 -178.4(3) . . . . ?
F22 C63 C64 C65 -178.6(3) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
F23 C64 C65 F24 0.6(4) . . . . ?
C63 C64 C65 F24 -178.9(2) . . . . ?
F23 C64 C65 C66 179.8(2) . . . . ?
C63 C64 C65 C66 0.3(4) . . . . ?
F24 C65 C66 F25 -2.2(4) . . . . ?
C64 C65 C66 F25 178.5(2) . . . . ?
F24 C65 C66 C61 177.3(2) . . . . ?
C64 C65 C66 C61 -1.9(4) . . . . ?
C62 C61 C66 F25 -178.6(2) . . . . ?
B2 C61 C66 F25 -6.5(4) . . . . ?
C62 C61 C66 C65 1.9(4) . . . . ?
B2 C61 C66 C65 174.0(3) . . . . ?
C72 C67 C68 F26 179.0(2) . . . . ?
B2 C67 C68 F26 6.0(4) . . . . ?
C72 C67 C68 C69 -1.0(4) . . . . ?
B2 C67 C68 C69 -174.1(2) . . . . ?
F26 C68 C69 F27 0.7(3) . . . . ?
C67 C68 C69 F27 -179.3(2) . . . . ?
F26 C68 C69 C70 -179.2(2) . . . . ?
C67 C68 C69 C70 0.9(4) . . . . ?
F27 C69 C70 F28 -0.3(4) . . . . ?
C68 C69 C70 F28 179.6(2) . . . . ?
F27 C69 C70 C71 179.7(2) . . . . ?
C68 C69 C70 C71 -0.4(4) . . . . ?
F28 C70 C71 F29 0.9(4) . . . . ?
C69 C70 C71 F29 -179.0(2) . . . . ?
F28 C70 C71 C72 -179.7(2) . . . . ?
C69 C70 C71 C72 0.3(4) . . . . ?
F29 C71 C72 F30 0.0(3) . . . . ?
C70 C71 C72 F30 -179.3(2) . . . . ?
F29 C71 C72 C67 178.7(2) . . . . ?
C70 C71 C72 C67 -0.7(4) . . . . ?
C68 C67 C72 F30 179.6(2) . . . . ?
B2 C67 C72 F30 -6.6(3) . . . . ?
C68 C67 C72 C71 1.0(4) . . . . ?
B2 C67 C72 C71 174.8(2) . . . . ?
C78 C73 C74 F31 -178.1(2) . . . . ?
B2 C73 C74 F31 -7.4(4) . . . . ?
C78 C73 C74 C75 0.9(4) . . . . ?
B2 C73 C74 C75 171.6(3) . . . . ?
F31 C74 C75 F32 -1.0(4) . . . . ?
C73 C74 C75 F32 180.0(3) . . . . ?
F31 C74 C75 C76 177.5(3) . . . . ?
C73 C74 C75 C76 -1.5(5) . . . . ?
F32 C75 C76 F33 1.2(4) . . . . ?
C74 C75 C76 F33 -177.4(3) . . . . ?
F32 C75 C76 C77 178.8(3) . . . . ?
C74 C75 C76 C77 0.2(4) . . . . ?
F33 C76 C77 F34 0.3(4) . . . . ?
C75 C76 C77 F34 -177.3(3) . . . . ?
F33 C76 C77 C78 179.1(2) . . . . ?
C75 C76 C77 C78 1.5(4) . . . . ?
C74 C73 C78 F35 178.9(2) . . . . ?
B2 C73 C78 F35 9.2(4) . . . . ?
C74 C73 C78 C77 1.0(4) . . . . ?
B2 C73 C78 C77 -168.7(3) . . . . ?
F34 C77 C78 F35 -1.4(4) . . . . ?
C76 C77 C78 F35 179.7(2) . . . . ?
F34 C77 C78 C73 176.6(2) . . . . ?
C76 C77 C78 C73 -2.2(4) . . . . ?
C84 C79 C80 F36 -176.2(2) . . . . ?
B2 C79 C80 F36 -3.8(4) . . . . ?
C84 C79 C80 C81 2.9(4) . . . . ?
B2 C79 C80 C81 175.3(2) . . . . ?
F36 C80 C81 F37 -2.2(4) . . . . ?
C79 C80 C81 F37 178.7(2) . . . . ?
F36 C80 C81 C82 177.2(2) . . . . ?
C79 C80 C81 C82 -2.0(4) . . . . ?
F37 C81 C82 F38 -0.1(4) . . . . ?
C80 C81 C82 F38 -179.4(2) . . . . ?
F37 C81 C82 C83 179.2(2) . . . . ?
C80 C81 C82 C83 -0.2(4) . . . . ?
F38 C82 C83 F39 1.0(4) . . . . ?
C81 C82 C83 F39 -178.3(2) . . . . ?
F38 C82 C83 C84 -179.6(2) . . . . ?
C81 C82 C83 C84 1.2(4) . . . . ?
F39 C83 C84 F40 0.0(4) . . . . ?
C82 C83 C84 F40 -179.4(2) . . . . ?
F39 C83 C84 C79 179.3(2) . . . . ?
C82 C83 C84 C79 -0.1(4) . . . . ?
C80 C79 C84 F40 177.5(2) . . . . ?
B2 C79 C84 F40 4.4(3) . . . . ?
C80 C79 C84 C83 -1.9(4) . . . . ?
B2 C79 C84 C83 -174.9(2) . . . . ?
C42 C37 B1 C43 16.2(4) . . . . ?
C38 C37 B1 C43 -168.6(2) . . . . ?
C42 C37 B1 C31 130.7(3) . . . . ?
C38 C37 B1 C31 -54.1(3) . . . . ?
C42 C37 B1 C49 -106.4(3) . . . . ?
C38 C37 B1 C49 68.8(3) . . . . ?
C48 C43 B1 C37 -131.9(3) . . . . ?
C44 C43 B1 C37 54.6(3) . . . . ?
C48 C43 B1 C31 105.7(3) . . . . ?
C44 C43 B1 C31 -67.8(3) . . . . ?
C48 C43 B1 C49 -15.8(4) . . . . ?
C44 C43 B1 C49 170.8(2) . . . . ?
C36 C31 B1 C37 -15.6(3) . . . . ?
C32 C31 B1 C37 172.5(2) . . . . ?
C36 C31 B1 C43 105.3(3) . . . . ?
C32 C31 B1 C43 -66.7(3) . . . . ?
C36 C31 B1 C49 -132.8(3) . . . . ?
C32 C31 B1 C49 55.3(3) . . . . ?
C50 C49 B1 C37 67.4(3) . . . . ?
C54 C49 B1 C37 -107.3(3) . . . . ?
C50 C49 B1 C43 -54.2(3) . . . . ?
C54 C49 B1 C43 131.1(3) . . . . ?
C50 C49 B1 C31 -168.7(2) . . . . ?
C54 C49 B1 C31 16.6(3) . . . . ?
C78 C73 B2 C67 101.5(3) . . . . ?
C74 C73 B2 C67 -67.6(3) . . . . ?
C78 C73 B2 C61 -19.2(4) . . . . ?
C74 C73 B2 C61 171.6(2) . . . . ?
C78 C73 B2 C79 -135.0(3) . . . . ?
C74 C73 B2 C79 55.8(3) . . . . ?
C68 C67 B2 C73 107.0(3) . . . . ?
C72 C67 B2 C73 -65.6(3) . . . . ?
C68 C67 B2 C61 -129.8(3) . . . . ?
C72 C67 B2 C61 57.5(3) . . . . ?
C68 C67 B2 C79 -15.1(4) . . . . ?
C72 C67 B2 C79 172.3(2) . . . . ?
C62 C61 B2 C73 -55.8(3) . . . . ?
C66 C61 B2 C73 132.5(3) . . . . ?
C62 C61 B2 C67 -170.3(2) . . . . ?
C66 C61 B2 C67 18.0(3) . . . . ?
C62 C61 B2 C79 66.7(3) . . . . ?
C66 C61 B2 C79 -104.9(3) . . . . ?
C84 C79 B2 C73 -171.1(2) . . . . ?
C80 C79 B2 C73 16.9(4) . . . . ?
C84 C79 B2 C67 -55.9(3) . . . . ?
C80 C79 B2 C67 132.2(3) . . . . ?
C84 C79 B2 C61 64.9(3) . . . . ?
C80 C79 B2 C61 -107.0(3) . . . . ?
