#------------------------------------------------------------------------------
#$Date: 2021-09-15 01:13:14 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564642.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_1564642
loop_
_publ_author_name
'Riesinger, Christoph'
'Balázs, Gábor'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Substituted aromatic pentaphosphole ligands -- a journey across the
 p-block
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04296C
_journal_year                    2021
_chemical_formula_moiety         'C22 H26 Fe P5 Si, B C24 F20'
_chemical_formula_sum            'C46 H26 B F20 Fe P5 Si'
_chemical_formula_weight         1208.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-02
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0141(2)
_cell_length_b                   14.79290(10)
_cell_length_c                   20.3007(3)
_cell_measurement_reflns_used    19875
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.9960
_cell_measurement_theta_min      2.8190
_cell_volume                     4700.82(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00 121.00   0.50    1.00    --   75.28  15.00  60.00  144
  2  ω     65.00 110.00   0.50    1.00    --   62.52  25.00 -10.00   90
  3  ω     73.00 108.00   0.50    1.00    --   75.28  25.00 -10.00   70
  4  ω     39.00 113.00   0.50    1.00    --   75.56   0.00 -30.00  148
  5  ω     25.00  98.00   0.50    1.00    --   62.52   0.00 -90.00  146
  6  ω     34.00  96.00   0.50    1.00    --   62.52   0.00-180.00  124
  7  ω     15.00  41.00   0.50    1.00    --   62.52 -25.00-174.00   52
  8  ω     35.00  71.00   0.50    1.00    --   62.52 -95.00-120.00   72
  9  ω     23.00  89.00   0.50    1.00    --   62.52-125.00-150.00  132
 10  ω     58.00  84.00   0.50    1.00    --   75.56 -95.00 -90.00   52
 11  ω     43.00  82.00   0.50    1.00    --   75.56 -95.00 -30.00   78
 12  ω     39.00  84.00   0.50    1.00    --   75.28 -95.00   0.00   90
 13  ω     37.00 104.00   0.50    1.00    --   75.28-125.00  90.00  134
 14  ω     38.00  82.00   0.50    1.00    --   75.56 -95.00  90.00   88
 15  ω    -99.00 -26.00   0.50    1.00    --  -70.22 125.00  60.00  146
 16  ω    -94.00 -68.00   0.50    1.00    --  -70.22 -25.00-174.00   52
 17  ω   -111.00 -86.00   0.50    1.00    --  -63.96 -25.00-174.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.459
_diffrn_reflns_theta_min         2.823
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         9127
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0359
_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)+(0.0637P)²+1.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8217
_reflns_number_total             9127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04296c2.cif
_cod_data_source_block           cr752
_cod_original_cell_volume        4700.82(11)
_cod_database_code               1564642
_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_max   0.771
_shelx_estimated_absorpt_t_min   0.378
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22B-C17 \\sim C22A-C17 \\sim C16-C21B \\sim C21A-C16
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C17 \\sim C22B \\sim C22A \\sim C16 \\sim C21B \\sim C21A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Others
 Fixed Sof: C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22B(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C21B(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C22A(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C4(H4), C8(H8), C12(H12), C9(H9), C11(H11),
 C10(H10)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C21A(H21A,H21B,
 H21C), C22B(H22A,H22B,H22C), C21B(H21D,H21E,H21F), C22A(H22D,H22E,H22F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33629(2) 0.70684(2) 0.80867(2) 0.02153(9) Uani 1 1 d . . . . .
P5 P 0.28279(4) 0.57076(4) 0.83487(3) 0.02742(12) Uani 1 1 d . . . . .
P3 P 0.42445(4) 0.73763(4) 0.92974(3) 0.02952(13) Uani 1 1 d . . . . .
P4 P 0.41175(4) 0.59963(4) 0.90012(3) 0.02809(13) Uani 1 1 d . . . . .
P2 P 0.30376(4) 0.80147(4) 0.88841(3) 0.03065(13) Uani 1 1 d . . . . .
P1 P 0.22187(3) 0.69186(4) 0.84196(3) 0.02793(13) Uani 1 1 d . . . . .
Si1 Si 0.07662(4) 0.71156(4) 0.78219(3) 0.03108(14) Uani 1 1 d . . . . .
F20 F 0.63172(8) 0.69891(8) 0.50247(6) 0.0309(3) Uani 1 1 d . . . . .
F15 F 0.78910(8) 0.89018(8) 0.75911(6) 0.0296(3) Uani 1 1 d . . . . .
F1 F 0.87209(8) 0.77685(8) 0.69444(6) 0.0293(3) Uani 1 1 d . . . . .
F5 F 0.60027(7) 0.87997(8) 0.53381(6) 0.0288(3) Uani 1 1 d . . . . .
F6 F 0.60598(8) 0.89644(8) 0.67383(6) 0.0305(3) Uani 1 1 d . . . . .
F4 F 0.67514(9) 0.99784(8) 0.48095(6) 0.0330(3) Uani 1 1 d . . . . .
F16 F 0.81678(9) 0.58322(9) 0.72777(7) 0.0351(3) Uani 1 1 d . . . . .
F10 F 0.55085(9) 0.59632(8) 0.58677(7) 0.0368(3) Uani 1 1 d . . . . .
F11 F 0.66483(9) 0.59999(8) 0.73943(7) 0.0362(3) Uani 1 1 d . . . . .
F17 F 0.85589(8) 0.44765(9) 0.66281(7) 0.0374(3) Uani 1 1 d . . . . .
F14 F 0.83241(9) 0.88559(9) 0.89880(7) 0.0383(3) Uani 1 1 d . . . . .
F2 F 0.94595(8) 0.89409(9) 0.63674(7) 0.0370(3) Uani 1 1 d . . . . .
F19 F 0.67832(9) 0.56575(9) 0.43798(7) 0.0369(3) Uani 1 1 d . . . . .
F18 F 0.79127(9) 0.43667(9) 0.51718(8) 0.0386(3) Uani 1 1 d . . . . .
F3 F 0.84865(9) 1.00559(9) 0.52809(8) 0.0412(3) Uani 1 1 d . . . . .
F7 F 0.44004(9) 0.92127(10) 0.64032(8) 0.0419(3) Uani 1 1 d . . . . .
F13 F 0.79663(10) 0.73908(10) 0.96310(7) 0.0443(4) Uani 1 1 d . . . . .
F9 F 0.38668(9) 0.62162(11) 0.55582(7) 0.0458(4) Uani 1 1 d . . . . .
F8 F 0.32678(9) 0.78449(12) 0.57765(8) 0.0472(4) Uani 1 1 d . . . . .
F12 F 0.71282(11) 0.59518(10) 0.88055(8) 0.0491(4) Uani 1 1 d . . . . .
C35 C 0.72862(13) 0.74237(14) 0.74081(10) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.76961(13) 0.81369(14) 0.78567(11) 0.0258(4) Uani 1 1 d . . . . .
C27 C 0.72389(14) 0.94204(14) 0.53290(10) 0.0255(4) Uani 1 1 d . . . . .
C24 C 0.81982(13) 0.83067(14) 0.64068(10) 0.0240(4) Uani 1 1 d . . . . .
C23 C 0.73178(13) 0.82192(13) 0.61865(10) 0.0221(4) Uani 1 1 d . . . . .
C28 C 0.68648(13) 0.88026(14) 0.56280(10) 0.0232(4) Uani 1 1 d . . . . .
C46 C 0.68909(13) 0.63864(14) 0.54485(11) 0.0262(4) Uani 1 1 d . . . . .
C36 C 0.70951(14) 0.67160(15) 0.77724(11) 0.0291(5) Uani 1 1 d . . . . .
C25 C 0.85999(13) 0.89070(14) 0.61231(11) 0.0268(4) Uani 1 1 d . . . . .
C29 C 0.58797(13) 0.74717(14) 0.62927(10) 0.0251(4) Uani 1 1 d . . . . .
C26 C 0.81124(15) 0.94724(14) 0.55722(11) 0.0287(4) Uani 1 1 d . . . . .
C30 C 0.55327(14) 0.82642(15) 0.64274(11) 0.0270(4) Uani 1 1 d . . . . .
C45 C 0.71148(14) 0.56990(15) 0.50982(11) 0.0289(4) Uani 1 1 d . . . . .
C42 C 0.77802(14) 0.58240(15) 0.65557(11) 0.0277(4) Uani 1 1 d . . . . .
C41 C 0.72036(13) 0.64918(14) 0.61896(11) 0.0251(4) Uani 1 1 d . . . . .
C44 C 0.76831(14) 0.50505(14) 0.54947(12) 0.0300(5) Uani 1 1 d . . . . .
C31 C 0.46781(14) 0.84106(16) 0.62660(11) 0.0315(5) Uani 1 1 d . . . . .
C43 C 0.80110(14) 0.51117(14) 0.62270(12) 0.0291(4) Uani 1 1 d . . . . .
C33 C 0.44178(15) 0.69012(17) 0.58500(11) 0.0343(5) Uani 1 1 d . . . . .
C34 C 0.52777(14) 0.67893(15) 0.60103(11) 0.0291(5) Uani 1 1 d . . . . .
C32 C 0.41069(14) 0.77223(19) 0.59619(12) 0.0359(5) Uani 1 1 d . . . . .
C39 C 0.79257(14) 0.81365(15) 0.85900(11) 0.0296(5) Uani 1 1 d . . . . .
C38 C 0.77422(16) 0.74023(17) 0.89183(11) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.29551(16) 0.68972(18) 0.69774(11) 0.0355(5) Uani 1 1 d . . . . .
C1 C 0.03966(14) 0.63104(16) 0.70603(12) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.05710(14) 0.53840(16) 0.71601(12) 0.0337(5) Uani 1 1 d . . . . .
H6 H 0.087125 0.515705 0.763026 0.040 Uiso 1 1 calc R U . . .
C2 C -0.00478(15) 0.66256(17) 0.63604(12) 0.0349(5) Uani 1 1 d . . . . .
H2 H -0.017404 0.725130 0.627879 0.042 Uiso 1 1 calc R U . . .
C37 C 0.73204(16) 0.66792(16) 0.84989(12) 0.0343(5) Uani 1 1 d . . . . .
C5 C 0.03154(15) 0.47980(17) 0.65903(13) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.043766 0.417116 0.666845 0.045 Uiso 1 1 calc R U . . .
C3 C -0.03047(15) 0.60310(18) 0.57862(12) 0.0386(6) Uani 1 1 d . . . . .
H3 H -0.060724 0.625037 0.531397 0.046 Uiso 1 1 calc R U . . .
C7 C 0.03898(15) 0.69089(18) 0.85559(13) 0.0360(5) Uani 1 1 d . . . . .
C4 C -0.01214(16) 0.51202(18) 0.58998(13) 0.0398(6) Uani 1 1 d . . . . .
H4 H -0.029425 0.471454 0.550562 0.048 Uiso 1 1 calc R U . . .
C17 C 0.29221(18) 0.78226(19) 0.71435(13) 0.0431(6) Uani 1 1 d D U . . .
C8 C -0.01359(17) 0.6178(2) 0.85428(15) 0.0449(6) Uani 1 1 d . . . . .
H8 H -0.032395 0.578116 0.814298 0.054 Uiso 1 1 calc R U . . .
C12 C 0.06601(18) 0.7486(2) 0.91498(14) 0.0462(6) Uani 1 1 d . . . . .
H12 H 0.101591 0.798781 0.916762 0.055 Uiso 1 1 calc R U . . .
B1 B 0.69236(15) 0.73987(16) 0.65230(12) 0.0247(5) Uani 1 1 d . . . . .
C9 C -0.03870(19) 0.6025(2) 0.91055(17) 0.0557(8) Uani 1 1 d . . . . .
H9 H -0.074865 0.552870 0.908982 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0410(2) 0.7326(2) 0.97116(16) 0.0576(8) Uani 1 1 d . . . . .
H11 H 0.059647 0.772037 1.011305 0.069 Uiso 1 1 calc R U . . .
C10 C -0.0105(2) 0.6603(3) 0.96942(17) 0.0609(8) Uani 1 1 d . . . . .
H10 H -0.026910 0.649688 1.008432 0.073 Uiso 1 1 calc R U . . .
C20 C 0.52597(19) 0.7340(3) 0.81008(17) 0.0732(11) Uani 1 1 d . . . . .
H20A H 0.542066 0.776490 0.850233 0.110 Uiso 1 1 calc R U . . .
H20B H 0.553661 0.751643 0.777840 0.110 Uiso 1 1 calc R U . . .
H20C H 0.544327 0.672890 0.828341 0.110 Uiso 1 1 calc R U . . .
H1 H 0.0790(16) 0.7847(16) 0.7574(14) 0.029(6) Uiso 1 1 d . . . . .
C14 C 0.38121(16) 0.66013(15) 0.73234(12) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.43129(15) 0.73526(18) 0.77019(12) 0.0357(5) Uani 1 1 d . . . . .
C16 C 0.3759(2) 0.81049(16) 0.75884(14) 0.0418(6) Uani 1 1 d D U . . .
C19 C 0.4140(3) 0.5679(2) 0.72666(17) 0.0666(11) Uani 1 1 d . . . . .
H19A H 0.463004 0.553733 0.770989 0.100 Uiso 1 1 calc R U . . .
H19B H 0.431846 0.566361 0.686241 0.100 Uiso 1 1 calc R U . . .
H19C H 0.368777 0.523239 0.719026 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2230(2) 0.6335(3) 0.64847(14) 0.0750(12) Uani 1 1 d . . . . .
H18A H 0.228800 0.571471 0.666629 0.112 Uiso 1 1 calc R U . . .
H18B H 0.224018 0.633429 0.600542 0.112 Uiso 1 1 calc R U . . .
H18C H 0.168747 0.659014 0.646033 0.112 Uiso 1 1 calc R U . . .
C21A C 0.4170(13) 0.9002(11) 0.7965(9) 0.079(6) Uani 0.5 1 d D U P A 1
H21A H 0.376411 0.932618 0.811377 0.119 Uiso 0.5 1 calc R U P A 1
H21B H 0.431620 0.937909 0.763272 0.119 Uiso 0.5 1 calc R U P A 1
H21C H 0.468892 0.886688 0.838722 0.119 Uiso 0.5 1 calc R U P A 1
C22B C 0.2051(9) 0.8273(8) 0.6796(9) 0.056(3) Uani 0.5 1 d D U P B 2
H22A H 0.160201 0.781239 0.667077 0.085 Uiso 0.5 1 calc R U P B 2
H22B H 0.201471 0.859174 0.636172 0.085 Uiso 0.5 1 calc R U P B 2
H22C H 0.197482 0.870607 0.713192 0.085 Uiso 0.5 1 calc R U P B 2
C21B C 0.3897(12) 0.9075(9) 0.7783(8) 0.062(4) Uani 0.5 1 d D U P A 2
H21D H 0.338350 0.932503 0.782154 0.093 Uiso 0.5 1 calc R U P A 2
H21E H 0.401545 0.940246 0.741199 0.093 Uiso 0.5 1 calc R U P A 2
H21F H 0.438333 0.913863 0.824275 0.093 Uiso 0.5 1 calc R U P A 2
C22A C 0.2263(10) 0.8589(8) 0.6903(9) 0.061(4) Uani 0.5 1 d D U P B 1
H22D H 0.169186 0.834271 0.679558 0.092 Uiso 0.5 1 calc R U P B 1
H22E H 0.227833 0.887573 0.647235 0.092 Uiso 0.5 1 calc R U P B 1
H22F H 0.239931 0.903893 0.728577 0.092 Uiso 0.5 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1003
0 1 0 0.1198
2 0 -1 0.0354
-2 0 1 0.0354
-1 0 0 0.0213
1 0 0 0.0254
2 0 1 0.0326
-2 0 -1 0.0349
-1 0 -2 0.0525
1 0 2 0.0507
-1 2 0 0.1120
0 0 -1 0.0634
1 0 -2 0.0648
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
P5 Fe1 P3 94.23(2) . . ?
P5 Fe1 P4 52.87(2) . . ?
P5 Fe1 P2 97.85(2) . . ?
P3 Fe1 P4 52.70(2) . . ?
P2 Fe1 P3 53.03(2) . . ?
P2 Fe1 P4 93.41(2) . . ?
P1 Fe1 P5 53.60(2) . . ?
P1 Fe1 P3 88.77(2) . . ?
P1 Fe1 P4 88.11(2) . . ?
P1 Fe1 P2 53.54(2) . . ?
C13 Fe1 P5 98.33(7) . . ?
C13 Fe1 P3 161.22(7) . . ?
C13 Fe1 P4 127.14(8) . . ?
C13 Fe1 P2 137.69(8) . . ?
C13 Fe1 P1 109.93(7) . . ?
C17 Fe1 P5 129.28(9) . . ?
C17 Fe1 P3 134.73(9) . . ?
C17 Fe1 P4 162.99(7) . . ?
C17 Fe1 P2 102.45(7) . . ?
C17 Fe1 P1 106.21(8) . . ?
C17 Fe1 C13 39.59(10) . . ?
C17 Fe1 C14 66.52(9) . . ?
C17 Fe1 C15 66.59(10) . . ?
C17 Fe1 C16 39.70(12) . . ?
C14 Fe1 P5 99.81(7) . . ?
C14 Fe1 P3 124.38(7) . . ?
C14 Fe1 P4 96.59(6) . . ?
C14 Fe1 P2 162.32(7) . . ?
C14 Fe1 P1 141.15(7) . . ?
C14 Fe1 C13 39.53(10) . . ?
C15 Fe1 P5 132.76(8) . . ?
C15 Fe1 P3 94.64(7) . . ?
C15 Fe1 P4 99.46(7) . . ?
C15 Fe1 P2 123.94(7) . . ?
C15 Fe1 P1 172.30(7) . . ?
C15 Fe1 C13 66.58(9) . . ?
C15 Fe1 C14 39.84(10) . . ?
C16 Fe1 P5 164.52(7) . . ?
C16 Fe1 P3 99.68(8) . . ?
C16 Fe1 P4 133.21(9) . . ?
C16 Fe1 P2 95.94(7) . . ?
C16 Fe1 P1 132.95(8) . . ?
C16 Fe1 C13 66.55(10) . . ?
C16 Fe1 C14 66.65(9) . . ?
C16 Fe1 C15 39.62(11) . . ?
P4 P5 Fe1 64.58(2) . . ?
P1 P5 Fe1 62.07(2) . . ?
P1 P5 P4 101.73(3) . . ?
P4 P3 Fe1 64.33(2) . . ?
P2 P3 Fe1 63.38(2) . . ?
P2 P3 P4 110.09(3) . . ?
P5 P4 Fe1 62.55(2) . . ?
P5 P4 P3 109.77(3) . . ?
P3 P4 Fe1 62.97(2) . . ?
P3 P2 Fe1 63.59(2) . . ?
P1 P2 Fe1 61.87(2) . . ?
P1 P2 P3 101.73(3) . . ?
P5 P1 Fe1 64.33(2) . . ?
P5 P1 P2 115.43(3) . . ?
P5 P1 Si1 121.82(3) . . ?
P2 P1 Fe1 64.59(2) . . ?
P2 P1 Si1 121.56(3) . . ?
Si1 P1 Fe1 133.39(3) . . ?
P1 Si1 H1 97.4(12) . . ?
C1 Si1 P1 107.51(8) . . ?
C1 Si1 C7 116.78(11) . . ?
C1 Si1 H1 106.5(12) . . ?
C7 Si1 P1 101.06(8) . . ?
C7 Si1 H1 124.2(12) . . ?
C40 C35 C36 112.62(19) . . ?
C40 C35 B1 127.30(18) . . ?
C36 C35 B1 119.64(18) . . ?
F15 C40 C35 120.89(18) . . ?
F15 C40 C39 114.87(18) . . ?
C39 C40 C35 124.2(2) . . ?
F4 C27 C28 120.21(19) . . ?
F4 C27 C26 119.84(19) . . ?
C26 C27 C28 119.94(19) . . ?
F1 C24 C23 119.07(18) . . ?
F1 C24 C25 115.90(18) . . ?
C25 C24 C23 125.03(19) . . ?
C24 C23 C28 112.75(18) . . ?
C24 C23 B1 119.61(17) . . ?
C28 C23 B1 127.22(18) . . ?
F5 C28 C27 114.79(17) . . ?
F5 C28 C23 120.88(18) . . ?
C27 C28 C23 124.33(19) . . ?
F20 C46 C45 115.78(18) . . ?
F20 C46 C41 119.19(18) . . ?
C45 C46 C41 125.0(2) . . ?
F11 C36 C35 118.92(18) . . ?
F11 C36 C37 115.91(19) . . ?
C37 C36 C35 125.2(2) . . ?
F2 C25 C24 120.98(19) . . ?
F2 C25 C26 119.70(19) . . ?
C24 C25 C26 119.32(19) . . ?
C30 C29 C34 113.1(2) . . ?
C30 C29 B1 119.51(18) . . ?
C34 C29 B1 127.2(2) . . ?
F3 C26 C27 120.8(2) . . ?
F3 C26 C25 120.6(2) . . ?
C27 C26 C25 118.62(19) . . ?
F6 C30 C29 118.90(18) . . ?
F6 C30 C31 115.8(2) . . ?
C31 C30 C29 125.3(2) . . ?
F19 C45 C46 120.7(2) . . ?
F19 C45 C44 120.22(19) . . ?
C44 C45 C46 119.06(19) . . ?
F16 C42 C41 121.16(19) . . ?
F16 C42 C43 114.83(19) . . ?
C43 C42 C41 124.0(2) . . ?
C46 C41 B1 118.87(18) . . ?
C42 C41 C46 112.94(19) . . ?
C42 C41 B1 128.00(18) . . ?
F18 C44 C45 120.8(2) . . ?
F18 C44 C43 120.4(2) . . ?
C43 C44 C45 118.8(2) . . ?
F7 C31 C30 120.9(2) . . ?
F7 C31 C32 120.1(2) . . ?
C32 C31 C30 119.0(2) . . ?
F17 C43 C42 119.9(2) . . ?
F17 C43 C44 120.0(2) . . ?
C44 C43 C42 120.1(2) . . ?
F9 C33 C34 120.2(2) . . ?
F9 C33 C32 119.2(2) . . ?
C34 C33 C32 120.5(2) . . ?
F10 C34 C29 121.1(2) . . ?
F10 C34 C33 115.4(2) . . ?
C33 C34 C29 123.5(2) . . ?
F8 C32 C31 120.9(2) . . ?
F8 C32 C33 120.6(2) . . ?
C31 C32 C33 118.5(2) . . ?
F14 C39 C40 120.6(2) . . ?
F14 C39 C38 119.37(19) . . ?
C38 C39 C40 120.1(2) . . ?
F13 C38 C39 120.7(2) . . ?
F13 C38 C37 120.9(2) . . ?
C39 C38 C37 118.4(2) . . ?
C17 C13 Fe1 69.80(13) . . ?
C17 C13 C14 108.0(2) . . ?
C17 C13 C18 126.6(3) . . ?
C14 C13 Fe1 70.22(12) . . ?
C14 C13 C18 125.3(3) . . ?
C18 C13 Fe1 128.57(18) . . ?
C6 C1 Si1 121.63(17) . . ?
C6 C1 C2 118.1(2) . . ?
C2 C1 Si1 120.20(18) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
F12 C37 C36 120.8(2) . . ?
F12 C37 C38 119.7(2) . . ?
C36 C37 C38 119.4(2) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C8 C7 Si1 122.00(19) . . ?
C8 C7 C12 118.7(2) . . ?
C12 C7 Si1 119.3(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C13 C17 Fe1 70.61(13) . . ?
C13 C17 C16 108.2(2) . . ?
C13 C17 C22B 115.8(5) . . ?
C13 C17 C22A 137.0(6) . . ?
C16 C17 Fe1 70.27(14) . . ?
C16 C17 C22B 135.9(5) . . ?
C16 C17 C22A 114.3(6) . . ?
C22B C17 Fe1 126.4(6) . . ?
C22A C17 Fe1 130.1(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C35 B1 C23 113.07(17) . . ?
C29 B1 C35 101.98(16) . . ?
C29 B1 C23 113.50(17) . . ?
C29 B1 C41 112.76(17) . . ?
C41 B1 C35 114.68(17) . . ?
C41 B1 C23 101.38(16) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C13 C14 Fe1 70.25(12) . . ?
C13 C14 C15 107.9(2) . . ?
C13 C14 C19 125.9(3) . . ?
C15 C14 Fe1 70.06(12) . . ?
C15 C14 C19 126.1(3) . . ?
C19 C14 Fe1 127.82(16) . . ?
C20 C15 Fe1 128.41(18) . . ?
C14 C15 Fe1 70.10(13) . . ?
C14 C15 C20 124.8(3) . . ?
C16 C15 Fe1 69.94(14) . . ?
C16 C15 C20 127.3(3) . . ?
C16 C15 C14 107.8(2) . . ?
C17 C16 Fe1 70.03(14) . . ?
C17 C16 C15 108.1(2) . . ?
C17 C16 C21A 135.3(8) . . ?
C17 C16 C21B 118.0(8) . . ?
C15 C16 Fe1 70.44(13) . . ?
C15 C16 C21A 116.6(8) . . ?
C15 C16 C21B 133.7(8) . . ?
C21A C16 Fe1 123.8(7) . . ?
C21B C16 Fe1 129.0(6) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C21A H21A 109.5 . . ?
C16 C21A H21B 109.5 . . ?
C16 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17 C22B H22A 109.5 . . ?
C17 C22B H22B 109.5 . . ?
C17 C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C16 C21B H21D 109.5 . . ?
C16 C21B H21E 109.5 . . ?
C16 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17 C22A H22D 109.5 . . ?
C17 C22A H22E 109.5 . . ?
C17 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
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 P5 2.3544(6) . ?
Fe1 P3 2.3682(6) . ?
Fe1 P4 2.3963(6) . ?
Fe1 P2 2.3639(6) . ?
Fe1 P1 2.3080(6) . ?
Fe1 C13 2.096(2) . ?
Fe1 C17 2.085(2) . ?
Fe1 C14 2.096(2) . ?
Fe1 C15 2.095(2) . ?
Fe1 C16 2.088(2) . ?
P5 P4 2.1151(8) . ?
P5 P1 2.1027(8) . ?
P3 P4 2.1150(8) . ?
P3 P2 2.1124(8) . ?
P2 P1 2.1047(8) . ?
P1 Si1 2.3053(8) . ?
Si1 C1 1.855(2) . ?
Si1 C7 1.863(3) . ?
Si1 H1 1.20(2) . ?
F20 C46 1.353(2) . ?
F15 C40 1.349(2) . ?
F1 C24 1.362(2) . ?
F5 C28 1.350(2) . ?
F6 C30 1.354(2) . ?
F4 C27 1.340(2) . ?
F16 C42 1.351(2) . ?
F10 C34 1.349(3) . ?
F11 C36 1.353(3) . ?
F17 C43 1.349(2) . ?
F14 C39 1.347(3) . ?
F2 C25 1.349(2) . ?
F19 C45 1.343(2) . ?
F18 C44 1.344(2) . ?
F3 C26 1.340(2) . ?
F7 C31 1.346(3) . ?
F13 C38 1.344(2) . ?
F9 C33 1.350(3) . ?
F8 C32 1.339(3) . ?
F12 C37 1.346(3) . ?
C35 C40 1.390(3) . ?
C35 C36 1.392(3) . ?
C35 B1 1.656(3) . ?
C40 C39 1.383(3) . ?
C27 C28 1.383(3) . ?
C27 C26 1.372(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.377(3) . ?
C23 C28 1.393(3) . ?
C23 B1 1.658(3) . ?
C46 C45 1.377(3) . ?
C46 C41 1.394(3) . ?
C36 C37 1.372(3) . ?
C25 C26 1.383(3) . ?
C29 C30 1.387(3) . ?
C29 C34 1.392(3) . ?
C29 B1 1.653(3) . ?
C30 C31 1.377(3) . ?
C45 C44 1.376(3) . ?
C42 C41 1.385(3) . ?
C42 C43 1.384(3) . ?
C41 B1 1.655(3) . ?
C44 C43 1.371(3) . ?
C31 C32 1.376(4) . ?
C33 C34 1.379(3) . ?
C33 C32 1.379(4) . ?
C39 C38 1.373(3) . ?
C38 C37 1.380(3) . ?
C13 C17 1.416(4) . ?
C13 C14 1.417(3) . ?
C13 C18 1.499(4) . ?
C1 C6 1.400(3) . ?
C1 C2 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.399(4) . ?
C4 H4 0.9500 . ?
C17 C16 1.417(4) . ?
C17 C22B 1.523(15) . ?
C17 C22A 1.533(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(5) . ?
C10 H10 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C15 1.493(4) . ?
C14 C15 1.428(3) . ?
C14 C19 1.495(3) . ?
C15 C16 1.418(4) . ?
C16 C21A 1.555(16) . ?
C16 C21B 1.482(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C13 C17 C16 60.47(16) . . . . ?
Fe1 C13 C17 C22B -122.0(7) . . . . ?
Fe1 C13 C17 C22A -128.5(10) . . . . ?
Fe1 C13 C14 C15 -60.21(15) . . . . ?
Fe1 C13 C14 C19 123.0(2) . . . . ?
Fe1 C17 C16 C15 60.44(16) . . . . ?
Fe1 C17 C16 C21A -118.4(11) . . . . ?
Fe1 C17 C16 C21B -124.4(7) . . . . ?
Fe1 C14 C15 C20 123.6(2) . . . . ?
Fe1 C14 C15 C16 -60.07(15) . . . . ?
Fe1 C15 C16 C17 -60.18(16) . . . . ?
Fe1 C15 C16 C21A 118.9(8) . . . . ?
Fe1 C15 C16 C21B 125.8(8) . . . . ?
P1 Si1 C1 C6 53.7(2) . . . . ?
P1 Si1 C1 C2 -124.37(18) . . . . ?
P1 Si1 C7 C8 -115.4(2) . . . . ?
P1 Si1 C7 C12 62.7(2) . . . . ?
Si1 C1 C6 C5 -178.13(18) . . . . ?
Si1 C1 C2 C3 178.15(18) . . . . ?
Si1 C7 C8 C9 178.1(2) . . . . ?
Si1 C7 C12 C11 -177.9(2) . . . . ?
F20 C46 C45 F19 1.1(3) . . . . ?
F20 C46 C45 C44 -178.77(19) . . . . ?
F20 C46 C41 C42 179.57(18) . . . . ?
F20 C46 C41 B1 -5.1(3) . . . . ?
F15 C40 C39 F14 -0.9(3) . . . . ?
F15 C40 C39 C38 178.5(2) . . . . ?
F1 C24 C23 C28 -179.22(17) . . . . ?
F1 C24 C23 B1 -6.1(3) . . . . ?
F1 C24 C25 F2 0.6(3) . . . . ?
F1 C24 C25 C26 179.59(18) . . . . ?
F6 C30 C31 F7 1.1(3) . . . . ?
F6 C30 C31 C32 -178.74(18) . . . . ?
F4 C27 C28 F5 2.2(3) . . . . ?
F4 C27 C28 C23 -177.58(18) . . . . ?
F4 C27 C26 F3 -2.1(3) . . . . ?
F4 C27 C26 C25 178.11(18) . . . . ?
F16 C42 C41 C46 178.07(19) . . . . ?
F16 C42 C41 B1 3.2(3) . . . . ?
F16 C42 C43 F17 2.4(3) . . . . ?
F16 C42 C43 C44 -177.62(19) . . . . ?
F11 C36 C37 F12 2.4(3) . . . . ?
F11 C36 C37 C38 -177.0(2) . . . . ?
F14 C39 C38 F13 -0.9(3) . . . . ?
F14 C39 C38 C37 178.9(2) . . . . ?
F2 C25 C26 F3 -0.2(3) . . . . ?
F2 C25 C26 C27 179.50(19) . . . . ?
F19 C45 C44 F18 -0.2(3) . . . . ?
F19 C45 C44 C43 179.95(19) . . . . ?
F18 C44 C43 F17 -0.9(3) . . . . ?
F18 C44 C43 C42 179.17(19) . . . . ?
F7 C31 C32 F8 2.2(3) . . . . ?
F7 C31 C32 C33 -177.97(18) . . . . ?
F13 C38 C37 F12 0.1(4) . . . . ?
F13 C38 C37 C36 179.5(2) . . . . ?
F9 C33 C34 F10 -1.2(3) . . . . ?
F9 C33 C34 C29 178.13(18) . . . . ?
F9 C33 C32 F8 -0.7(3) . . . . ?
F9 C33 C32 C31 179.40(19) . . . . ?
C35 C40 C39 F14 179.8(2) . . . . ?
C35 C40 C39 C38 -0.7(4) . . . . ?
C35 C36 C37 F12 -178.0(2) . . . . ?
C35 C36 C37 C38 2.6(4) . . . . ?
C40 C35 C36 F11 175.99(19) . . . . ?
C40 C35 C36 C37 -3.6(3) . . . . ?
C40 C35 B1 C23 16.0(3) . . . . ?
C40 C35 B1 C29 -106.2(2) . . . . ?
C40 C35 B1 C41 131.6(2) . . . . ?
C40 C39 C38 F13 179.6(2) . . . . ?
C40 C39 C38 C37 -0.6(4) . . . . ?
C24 C23 C28 F5 178.88(17) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C24 C23 B1 C35 56.6(2) . . . . ?
C24 C23 B1 C29 172.10(17) . . . . ?
C24 C23 B1 C41 -66.7(2) . . . . ?
C24 C25 C26 F3 -179.25(19) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C23 C24 C25 F2 -179.56(19) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C28 C27 C26 F3 178.85(19) . . . . ?
C28 C27 C26 C25 -0.9(3) . . . . ?
C28 C23 B1 C35 -131.4(2) . . . . ?
C28 C23 B1 C29 -15.9(3) . . . . ?
C28 C23 B1 C41 105.3(2) . . . . ?
C46 C45 C44 F18 179.61(19) . . . . ?
C46 C45 C44 C43 -0.2(3) . . . . ?
C46 C41 B1 C35 176.60(18) . . . . ?
C46 C41 B1 C23 -61.2(2) . . . . ?
C46 C41 B1 C29 60.5(2) . . . . ?
C36 C35 C40 F15 -176.55(18) . . . . ?
C36 C35 C40 C39 2.6(3) . . . . ?
C36 C35 B1 C23 -172.21(19) . . . . ?
C36 C35 B1 C29 65.5(2) . . . . ?
C36 C35 B1 C41 -56.6(3) . . . . ?
C25 C24 C23 C28 0.9(3) . . . . ?
C25 C24 C23 B1 174.08(19) . . . . ?
C29 C30 C31 F7 -178.47(19) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C26 C27 C28 F5 -178.81(18) . . . . ?
C26 C27 C28 C23 1.4(3) . . . . ?
C30 C29 C34 F10 -177.94(18) . . . . ?
C30 C29 C34 C33 2.8(3) . . . . ?
C30 C29 B1 C35 67.3(2) . . . . ?
C30 C29 B1 C23 -54.6(2) . . . . ?
C30 C29 B1 C41 -169.21(18) . . . . ?
C30 C31 C32 F8 -177.95(19) . . . . ?
C30 C31 C32 C33 1.9(3) . . . . ?
C45 C46 C41 C42 0.2(3) . . . . ?
C45 C46 C41 B1 175.5(2) . . . . ?
C45 C44 C43 F17 178.95(19) . . . . ?
C45 C44 C43 C42 -1.0(3) . . . . ?
C42 C41 B1 C35 -8.8(3) . . . . ?
C42 C41 B1 C23 113.3(2) . . . . ?
C42 C41 B1 C29 -125.0(2) . . . . ?
C41 C46 C45 F19 -179.52(19) . . . . ?
C41 C46 C45 C44 0.7(3) . . . . ?
C41 C42 C43 F17 -178.00(19) . . . . ?
C41 C42 C43 C44 1.9(3) . . . . ?
C43 C42 C41 C46 -1.5(3) . . . . ?
C43 C42 C41 B1 -176.3(2) . . . . ?
C34 C29 C30 F6 176.53(17) . . . . ?
C34 C29 C30 C31 -3.9(3) . . . . ?
C34 C29 B1 C35 -107.9(2) . . . . ?
C34 C29 B1 C23 130.2(2) . . . . ?
C34 C29 B1 C41 15.6(3) . . . . ?
C34 C33 C32 F8 176.95(19) . . . . ?
C34 C33 C32 C31 -2.9(3) . . . . ?
C32 C33 C34 F10 -178.86(18) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C39 C38 C37 F12 -179.7(2) . . . . ?
C39 C38 C37 C36 -0.3(4) . . . . ?
C13 C17 C16 Fe1 -60.69(16) . . . . ?
C13 C17 C16 C15 -0.2(3) . . . . ?
C13 C17 C16 C21A -179.0(10) . . . . ?
C13 C17 C16 C21B 174.9(7) . . . . ?
C13 C14 C15 Fe1 60.33(15) . . . . ?
C13 C14 C15 C20 -176.1(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C1 Si1 C7 C8 0.8(3) . . . . ?
C1 Si1 C7 C12 178.9(2) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C7 Si1 C1 C6 -58.9(2) . . . . ?
C7 Si1 C1 C2 123.01(19) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C7 C12 C11 C10 0.0(5) . . . . ?
C17 C13 C14 Fe1 59.80(15) . . . . ?
C17 C13 C14 C15 -0.4(2) . . . . ?
C17 C13 C14 C19 -177.2(2) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
B1 C35 C40 F15 -4.3(3) . . . . ?
B1 C35 C40 C39 174.9(2) . . . . ?
B1 C35 C36 F11 3.1(3) . . . . ?
B1 C35 C36 C37 -176.6(2) . . . . ?
B1 C23 C28 F5 6.4(3) . . . . ?
B1 C23 C28 C27 -173.87(19) . . . . ?
B1 C29 C30 F6 0.7(3) . . . . ?
B1 C29 C30 C31 -179.68(19) . . . . ?
B1 C29 C34 F10 -2.5(3) . . . . ?
B1 C29 C34 C33 178.2(2) . . . . ?
C20 C15 C16 Fe1 -123.6(2) . . . . ?
C20 C15 C16 C17 176.2(2) . . . . ?
C20 C15 C16 C21A -4.7(9) . . . . ?
C20 C15 C16 C21B 2.2(9) . . . . ?
C14 C13 C17 Fe1 -60.07(15) . . . . ?
C14 C13 C17 C16 0.4(3) . . . . ?
C14 C13 C17 C22B 178.0(7) . . . . ?
C14 C13 C17 C22A 171.4(10) . . . . ?
C14 C15 C16 Fe1 60.17(15) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 C21A 179.0(8) . . . . ?
C14 C15 C16 C21B -174.1(8) . . . . ?
C19 C14 C15 Fe1 -122.9(2) . . . . ?
C19 C14 C15 C20 0.7(4) . . . . ?
C19 C14 C15 C16 177.1(2) . . . . ?
C18 C13 C17 Fe1 123.7(2) . . . . ?
C18 C13 C17 C16 -175.9(2) . . . . ?
C18 C13 C17 C22B 1.7(7) . . . . ?
C18 C13 C17 C22A -4.9(11) . . . . ?
C18 C13 C14 Fe1 -123.9(2) . . . . ?
C18 C13 C14 C15 175.9(2) . . . . ?
C18 C13 C14 C19 -0.9(4) . . . . ?
C22B C17 C16 Fe1 122.5(9) . . . . ?
C22B C17 C16 C15 -177.1(9) . . . . ?
C22B C17 C16 C21B -2.0(12) . . . . ?
C22A C17 C16 Fe1 126.0(8) . . . . ?
C22A C17 C16 C15 -173.5(8) . . . . ?
C22A C17 C16 C21A 7.7(13) . . . . ?
