#------------------------------------------------------------------------------
#$Date: 2023-10-25 00:59:30 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132256.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_7132256
loop_
_publ_author_name
'Murata, Yukihiro'
'Özen, Cihan'
'Maeda, Satoshi'
'Fukushima, Takanori'
'Shoji, Yoshiaki'
_publ_section_title
;
 Skeletal rearrangement of a boron-containing annulenic molecule into a
 macrocycle bridged by an electronically stabilized boron cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04830F
_journal_year                    2023
_chemical_formula_moiety         'C H2 Cl2, B C24 F20, C36 H44 B'
_chemical_formula_sum            'C61 H46 B2 Cl2 F20'
_chemical_formula_weight         1251.566
_chemical_name_systematic        C61H46B2Cl2F20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                71.230(1)
_cell_angle_beta                 82.932(1)
_cell_angle_gamma                79.863(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4793(1)
_cell_length_b                   14.1126(2)
_cell_length_c                   16.1478(2)
_cell_measurement_reflns_used    21127
_cell_measurement_temperature    93
_cell_measurement_theta_max      76.4340
_cell_measurement_theta_min      2.9030
_cell_volume                     2643.86(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9639
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  79.00   0.50    0.97    --  102.75 -77.00 120.00   94
  2  ω     43.00  68.00   0.50    0.97    --  102.75 -61.00  30.00   50
  3  ω    -23.00  68.00   0.50    0.24    --   47.66 -77.00 -30.00  182
  4  ω     39.00  64.00   0.50    0.97    --  102.75 -77.00-180.00   50
  5  ω     68.00 105.00   0.50    0.97    --  102.75 -77.00-180.00   74
  6  ω     18.00  90.00   0.50    0.24    --   47.66-125.00 -60.00  144
  7  ω     77.00 107.00   0.50    0.97    --  102.75-105.00-114.79   60
  8  ω     37.00 107.00   0.50    0.97    --  102.75-102.00  20.48  140
  9  ω     46.00  87.00   0.50    0.97    --  102.75 -94.00 -30.00   82
 10  ω     46.00  96.00   0.50    0.97    --  102.75 -94.00  30.00  100
 11  ω     41.00 107.00   0.50    0.97    --  102.75-125.00 120.00  132
 12  ω     66.00 102.00   0.50    0.97    --  102.75-101.00 124.00   72
 13  ω    -11.00  50.00   0.50    0.24    --   47.66-101.00 124.00  122
 14  ω     33.00 100.00   0.50    0.97    --  102.75 -94.00 -60.00  134
 15  ω     36.00  94.00   0.50    0.97    --  102.75 -94.00 -90.00  116
 16  ω    122.00 175.00   0.50    0.97    --  102.75  30.00-150.00  106
 17  ω     98.00 167.00   0.50    0.97    --  102.75 101.00-132.00  138
 18  ω     37.00 111.00   0.50    0.24    --   47.66  57.00 -90.00  148
 19  ω     94.00 174.00   0.50    0.97    --  102.75  45.00 150.00  160
 20  ω    -10.00  26.00   0.50    0.24    --  -47.66  19.00  30.00   72
 21  ω    -26.00   2.00   0.50    0.24    --  -47.66  19.00 150.00   56
 22  ω   -111.00 -83.00   0.50    0.97    -- -102.75 125.00 150.00   56
 23  ω      0.00  26.00   0.50    0.24    --  -47.66  19.00 -30.00   52
 24  ω    -48.00  17.00   0.50    0.24    --  -47.66 101.00-132.00  130
 25  ω    -97.00 -72.00   0.50    0.97    -- -102.75 101.00-132.00   50
 26  ω    -68.00 -35.00   0.50    0.97    -- -102.75 125.00 150.00   66
 27  ω    -59.00 -32.00   0.50    0.97    -- -102.75  61.00 -30.00   54
 28  ω    -60.00 -32.00   0.50    0.97    -- -102.75  61.00   0.00   56
 29  ω    -64.00 -31.00   0.50    0.97    -- -102.75  61.00-120.00   66
 30  ω    -65.00 -40.00   0.50    0.97    -- -102.75  61.00-150.00   50
 31  ω    -62.00 -36.00   0.50    0.97    -- -102.75  61.00-180.00   52
 32  ω   -172.00 -74.00   0.50    0.97    -- -102.75   0.00-120.00  196
 33  ω   -175.00-107.00   0.50    0.97    -- -102.75 -30.00 -30.00  136
 34  ω   -173.00 -93.00   0.50    0.97    -- -102.75 -45.00  30.00  160
 35  ω   -162.00-136.00   0.50    0.97    -- -102.75-101.00 124.00   52
 36  ω   -132.00-106.00   0.50    0.97    -- -102.75-101.00 124.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9639
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34697
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9639
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.71
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       prism
_exptl_crystal_F_000             1278.799
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.5089
_refine_diff_density_min         -0.5978
_refine_diff_density_rms         0.0510
_refine_ls_d_res_high            0.7921
_refine_ls_d_res_low             15.2502
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0419
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+1.3045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9584
_reflns_number_total             10736
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc04830f2.cif
_cod_data_source_block           BoroceniumB(C6F5)4_autored
_cod_database_code               7132256
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H34a)=Sof(H34b)=Sof(H31a)=Sof(H31b)=Sof(C32B)=Sof(H32c)=Sof(H32d)=
 Sof(C33B)=Sof(H33c)=Sof(H33d)=1-FVAR(1)
 Sof(H34c)=Sof(H34d)=Sof(H31c)=Sof(H31d)=Sof(C33A)=Sof(H33a)=Sof(H33b)=
 Sof(C32A)=Sof(H32a)=Sof(H32b)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C22(H22a,H22b), C16(H16a,H16b), C15(H15a,H15b), C23(H23a,
 H23b), C27(H27a,H27b), C19(H19a,H19b), C26(H26a,H26b), C35(H35a,H35b),
 C30(H30a,H30b), C24(H24a,H24b), C25(H25a,H25b), C34(H34c,H34d), C34(H34a,H34b),
  C18(H18a,H18b), C17(H17a,H17b), C31(H31c,H31d), C31(H31a,H31b), C33A(H33a,
 H33b), C32A(H32a,H32b), C62(H62a,H62b), C32B(H32c,H32d), C33B(H33c,H33d)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C2(H2), C10(H10), C8(H8), C9(H9), C3(H3), C4(H4)
;
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_disorder_group
Cl1 Cl 1.13683(4) 0.88997(4) 0.52771(3) 0.04226(11) Uani 1.000000 . .
Cl2 Cl 1.19070(4) 0.71746(4) 0.45902(3) 0.04598(12) Uani 1.000000 . .
F11 F 0.73332(6) 0.77868(6) 0.66988(5) 0.02081(17) Uani 1.000000 . .
F10 F 0.74970(7) 0.70430(6) 0.85181(6) 0.02368(18) Uani 1.000000 . .
F15 F 0.52439(7) 0.99577(6) 0.82052(6) 0.02420(18) Uani 1.000000 . .
F20 F 0.28054(6) 0.83500(7) 0.74547(6) 0.02500(18) Uani 1.000000 . .
F5 F 0.41484(7) 0.98434(6) 0.65913(6) 0.02435(18) Uani 1.000000 . .
F6 F 0.40889(7) 0.63152(6) 0.80514(6) 0.02452(18) Uani 1.000000 . .
F1 F 0.57187(7) 0.65298(6) 0.65801(5) 0.02486(18) Uani 1.000000 . .
F12 F 0.89396(7) 0.89046(7) 0.63581(6) 0.02673(19) Uani 1.000000 . .
F9 F 0.80060(7) 0.51471(6) 0.94673(6) 0.02669(19) Uani 1.000000 . .
F13 F 0.87501(7) 1.05176(7) 0.69877(6) 0.02833(19) Uani 1.000000 . .
F16 F 0.54662(7) 0.80550(7) 0.94246(6) 0.02703(19) Uani 1.000000 . .
F14 F 0.68665(7) 1.10249(6) 0.78851(6) 0.02781(19) Uani 1.000000 . .
F7 F 0.46018(8) 0.44220(7) 0.90777(6) 0.0309(2) Uani 1.000000 . .
F4 F 0.35015(7) 1.02250(7) 0.49869(6) 0.0319(2) Uani 1.000000 . .
F8 F 0.65806(8) 0.37988(6) 0.97795(6) 0.0328(2) Uani 1.000000 . .
F2 F 0.50938(8) 0.69299(8) 0.49939(6) 0.0358(2) Uani 1.000000 . .
F19 F 0.12591(7) 0.86827(8) 0.86267(7) 0.0358(2) Uani 1.000000 . .
F3 F 0.39868(8) 0.87788(8) 0.41507(6) 0.0375(2) Uani 1.000000 . .
F17 F 0.38691(9) 0.83581(7) 1.06078(6) 0.0379(2) Uani 1.000000 . .
F18 F 0.17354(9) 0.86863(7) 1.02237(7) 0.0392(2) Uani 1.000000 . .
C50 C 0.71802(11) 0.85887(10) 0.70117(9) 0.0177(3) Uani 1.000000 . .
C6 C -0.10020(11) 0.48777(10) 0.75332(9) 0.0181(3) Uani 1.000000 . .
C49 C 0.62160(11) 0.87661(10) 0.75084(9) 0.0171(3) Uani 1.000000 . .
C12 C 0.05125(11) 0.47747(10) 0.82925(9) 0.0179(3) Uani 1.000000 . .
C48 C 0.67431(11) 0.64332(10) 0.86032(9) 0.0182(3) Uani 1.000000 . .
C54 C 0.61526(11) 0.96257(10) 0.77671(9) 0.0189(3) Uani 1.000000 . .
C21 C 0.27348(11) 0.30026(10) 0.78226(9) 0.0182(3) Uani 1.000000 . .
C37 C 0.49331(11) 0.81573(11) 0.66944(9) 0.0183(3) Uani 1.000000 . .
C43 C 0.57613(11) 0.68010(10) 0.82113(9) 0.0172(3) Uani 1.000000 . .
C20 C 0.23161(11) 0.20593(10) 0.80610(9) 0.0195(3) Uani 1.000000 . .
C13 C 0.03230(11) 0.36826(10) 0.84638(9) 0.0172(3) Uani 1.000000 . .
C5 C -0.19165(11) 0.51984(11) 0.70412(9) 0.0218(3) Uani 1.000000 . .
H5 H -0.21170(11) 0.58943(11) 0.67359(9) 0.0261(3) Uiso 1.000000 R .
C1 C -0.07040(11) 0.38490(10) 0.79791(9) 0.0176(3) Uani 1.000000 . .
C11 C 0.12896(11) 0.51427(11) 0.86062(9) 0.0208(3) Uani 1.000000 . .
H11 H 0.17981(11) 0.46913(11) 0.89959(9) 0.0250(3) Uiso 1.000000 R .
C55 C 0.42432(11) 0.82409(10) 0.83508(9) 0.0187(3) Uani 1.000000 . .
C36 C 0.15070(11) 0.21731(11) 0.74615(9) 0.0197(3) Uani 1.000000 . .
C7 C -0.02426(11) 0.54526(10) 0.77231(9) 0.0183(3) Uani 1.000000 . .
C44 C 0.50773(11) 0.60657(11) 0.83921(9) 0.0197(3) Uani 1.000000 . .
C28 C 0.22183(11) 0.36773(11) 0.70622(9) 0.0186(3) Uani 1.000000 . .
C51 C 0.80267(11) 0.91501(11) 0.68280(9) 0.0200(3) Uani 1.000000 . .
C52 C 0.79341(11) 0.99672(10) 0.71375(9) 0.0205(3) Uani 1.000000 . .
C53 C 0.69830(12) 1.02096(10) 0.76018(9) 0.0200(3) Uani 1.000000 . .
C29 C 0.14497(11) 0.31684(11) 0.68490(9) 0.0194(3) Uani 1.000000 . .
C42 C 0.43898(11) 0.90894(11) 0.62201(9) 0.0203(3) Uani 1.000000 . .
C47 C 0.70368(12) 0.54400(11) 0.91128(9) 0.0205(3) Uani 1.000000 . .
C38 C 0.51591(11) 0.74620(11) 0.62305(9) 0.0208(3) Uani 1.000000 . .
C60 C 0.31453(12) 0.83721(10) 0.82109(9) 0.0210(3) Uani 1.000000 . .
C2 C -0.13328(11) 0.31383(11) 0.79557(9) 0.0196(3) Uani 1.000000 . .
H2 H -0.11442(11) 0.24435(11) 0.82702(9) 0.0235(3) Uiso 1.000000 R .
C14 C 0.01226(11) 0.30855(11) 0.94444(9) 0.0214(3) Uani 1.000000 . .
H14a H -0.00918(11) 0.24295(11) 0.94814(9) 0.0257(3) Uiso 1.000000 R .
H14b H -0.05030(11) 0.34661(11) 0.96975(9) 0.0257(3) Uiso 1.000000 R .
C59 C 0.23081(12) 0.85239(11) 0.88233(11) 0.0252(3) Uani 1.000000 . .
C56 C 0.44275(12) 0.82262(10) 0.91894(9) 0.0219(3) Uani 1.000000 . .
C22 C 0.35973(11) 0.32775(11) 0.82343(9) 0.0203(3) Uani 1.000000 . .
H22a H 0.34819(11) 0.40168(11) 0.81352(9) 0.0243(3) Uiso 1.000000 R .
H22b H 0.35528(11) 0.29338(11) 0.88746(9) 0.0243(3) Uiso 1.000000 R .
C10 C 0.13135(12) 0.61834(11) 0.83415(10) 0.0230(3) Uani 1.000000 . .
H10 H 0.18386(12) 0.64407(11) 0.85565(10) 0.0276(3) Uiso 1.000000 R .
C46 C 0.63208(13) 0.47559(10) 0.92702(9) 0.0235(3) Uani 1.000000 . .
C57 C 0.36173(14) 0.83726(11) 0.98192(10) 0.0267(3) Uani 1.000000 . .
C8 C -0.02086(12) 0.64903(11) 0.74508(10) 0.0218(3) Uani 1.000000 . .
H8 H -0.07120(12) 0.69436(11) 0.70576(10) 0.0262(3) Uiso 1.000000 R .
C9 C 0.05732(12) 0.68501(11) 0.77638(10) 0.0238(3) Uani 1.000000 . .
H9 H 0.06049(12) 0.75558(11) 0.75836(10) 0.0286(4) Uiso 1.000000 R .
C3 C -0.22455(11) 0.34628(11) 0.74625(10) 0.0225(3) Uani 1.000000 . .
H3 H -0.26792(11) 0.29841(11) 0.74375(10) 0.0271(3) Uiso 1.000000 R .
C4 C -0.25266(11) 0.44825(12) 0.70065(10) 0.0238(3) Uani 1.000000 . .
H4 H -0.31447(11) 0.46901(12) 0.66670(10) 0.0286(4) Uiso 1.000000 R .
C16 C 0.12244(13) 0.18051(11) 1.06608(10) 0.0254(3) Uani 1.000000 . .
H16a H 0.17880(13) 0.17483(11) 1.10621(10) 0.0305(4) Uiso 1.000000 R .
H16b H 0.05289(13) 0.16890(11) 1.10189(10) 0.0305(4) Uiso 1.000000 R .
C15 C 0.10860(12) 0.28751(11) 1.00146(10) 0.0225(3) Uani 1.000000 . .
H15a H 0.09757(12) 0.33692(11) 1.03461(10) 0.0270(3) Uiso 1.000000 R .
H15b H 0.17645(12) 0.29755(11) 0.96292(10) 0.0270(3) Uiso 1.000000 R .
C58 C 0.25444(13) 0.85258(11) 0.96323(10) 0.0280(3) Uani 1.000000 . .
C23 C 0.47311(11) 0.29543(12) 0.78283(10) 0.0244(3) Uani 1.000000 . .
H23a H 0.49010(11) 0.22075(12) 0.80430(10) 0.0293(4) Uiso 1.000000 R .
H23b H 0.52834(11) 0.32327(12) 0.80365(10) 0.0293(4) Uiso 1.000000 R .
C27 C 0.24136(12) 0.47488(11) 0.66096(10) 0.0221(3) Uani 1.000000 . .
H27a H 0.17721(12) 0.51319(11) 0.62825(10) 0.0265(3) Uiso 1.000000 R .
H27b H 0.24980(12) 0.50711(11) 0.70546(10) 0.0265(3) Uiso 1.000000 R .
C41 C 0.40551(11) 0.93104(12) 0.53860(10) 0.0246(3) Uani 1.000000 . .
C40 C 0.42921(12) 0.85830(13) 0.49632(9) 0.0271(3) Uani 1.000000 . .
C45 C 0.53244(12) 0.50764(11) 0.89085(9) 0.0224(3) Uani 1.000000 . .
C39 C 0.48476(12) 0.76552(12) 0.53909(10) 0.0255(3) Uani 1.000000 . .
C19 C 0.27164(13) 0.10845(11) 0.87487(10) 0.0264(3) Uani 1.000000 . .
H19a H 0.34818(13) 0.08703(11) 0.85627(10) 0.0317(4) Uiso 1.000000 R .
H19b H 0.22882(13) 0.05678(11) 0.87240(10) 0.0317(4) Uiso 1.000000 R .
C26 C 0.34430(12) 0.48016(12) 0.59688(10) 0.0265(3) Uani 1.000000 . .
H26a H 0.33919(12) 0.43927(12) 0.55827(10) 0.0319(4) Uiso 1.000000 R .
H26b H 0.34361(12) 0.55116(12) 0.55924(10) 0.0319(4) Uiso 1.000000 R .
C35 C 0.08317(12) 0.13916(12) 0.74588(11) 0.0256(3) Uani 1.000000 . .
H35a H 0.00849(12) 0.17245(12) 0.73029(11) 0.0307(4) Uiso 1.000000 R .
H35b H 0.07775(12) 0.08999(12) 0.80536(11) 0.0307(4) Uiso 1.000000 R .
C30 C 0.06880(12) 0.35780(12) 0.61271(10) 0.0246(3) Uani 1.000000 . .
H30a H 0.00198(12) 0.32520(12) 0.63013(10) 0.0295(4) Uiso 1.000000 R .
H30b H 0.04732(12) 0.43154(12) 0.60144(10) 0.0295(4) Uiso 1.000000 R .
C24 C 0.48309(12) 0.32975(13) 0.68268(10) 0.0264(3) Uani 1.000000 . .
H24a H 0.55899(12) 0.30793(13) 0.66291(10) 0.0317(4) Uiso 1.000000 R .
H24b H 0.43479(12) 0.29443(13) 0.66231(10) 0.0317(4) Uiso 1.000000 R .
C25 C 0.45462(12) 0.44399(13) 0.63800(11) 0.0290(3) Uani 1.000000 . .
H25a H 0.51272(12) 0.46573(13) 0.59148(11) 0.0348(4) Uiso 1.000000 R .
H25b H 0.45609(12) 0.47900(13) 0.68194(11) 0.0348(4) Uiso 1.000000 R .
C34 C 0.13396(13) 0.08283(12) 0.67984(12) 0.0298(3) Uani 1.000000 . .
H34c H 0.21293(13) 0.06256(12) 0.68825(12) 0.0358(4) Uiso 0.900(6) R 1
H34d H 0.10097(13) 0.02017(12) 0.69358(12) 0.0358(4) Uiso 0.900(6) R 1
H34a H 0.19283(13) 0.02917(12) 0.70753(12) 0.0358(4) Uiso 0.100(6) R -1
H34b H 0.07743(13) 0.04943(12) 0.66692(12) 0.0358(4) Uiso 0.100(6) R -1
C18 C 0.26922(13) 0.10284(11) 0.97174(11) 0.0274(3) Uani 1.000000 . .
H18a H 0.31891(13) 0.04192(11) 1.00212(11) 0.0329(4) Uiso 1.000000 R .
H18b H 0.29790(13) 0.16259(11) 0.97491(11) 0.0329(4) Uiso 1.000000 R .
C17 C 0.15512(13) 0.09888(12) 1.02135(11) 0.0285(3) Uani 1.000000 . .
H17a H 0.15446(13) 0.03178(12) 1.06611(11) 0.0342(4) Uiso 1.000000 R .
H17b H 0.10031(13) 0.10633(12) 0.97943(11) 0.0342(4) Uiso 1.000000 R .
C31 C 0.12603(15) 0.33674(14) 0.52902(11) 0.0334(4) Uani 1.000000 . .
H31c H 0.07037(15) 0.34865(14) 0.48667(11) 0.0401(4) Uiso 0.900(6) R 1
H31d H 0.17760(15) 0.38602(14) 0.50231(11) 0.0401(4) Uiso 0.900(6) R 1
H31a H 0.09601(15) 0.38833(14) 0.47624(11) 0.0401(4) Uiso 0.100(6) R -1
H31b H 0.20538(15) 0.33831(14) 0.52656(11) 0.0401(4) Uiso 0.100(6) R -1
B2 B 0.52954(12) 0.79952(11) 0.76840(10) 0.0169(3) Uani 1.000000 . .
C33A C 0.1203(2) 0.14235(17) 0.58391(14) 0.0340(6) Uani 0.900(6) . 1
H33a H 0.1379(2) 0.09432(17) 0.54935(14) 0.0408(7) Uiso 0.900(6) R 1
H33b H 0.0424(2) 0.17147(17) 0.57763(14) 0.0408(7) Uiso 0.900(6) R 1
B1 B 0.12961(12) 0.31546(12) 0.79538(10) 0.0179(3) Uani 1.000000 . .
C32A C 0.18936(16) 0.22877(17) 0.54284(13) 0.0332(6) Uani 0.900(6) . 1
H32a H 0.22299(16) 0.22349(17) 0.48538(13) 0.0399(7) Uiso 0.900(6) R 1
H32b H 0.24928(16) 0.21907(17) 0.58097(13) 0.0399(7) Uiso 0.900(6) R 1
C62 C 1.1690(2) 0.75813(17) 0.55323(14) 0.0516(5) Uani 1.000000 . .
H62a H 1.2356(2) 0.73521(17) 0.58602(14) 0.0620(6) Uiso 1.000000 R .
H62b H 1.1087(2) 0.72622(17) 0.59181(14) 0.0620(6) Uiso 1.000000 R .
C32B C 0.1051(14) 0.2331(15) 0.5332(12) 0.036(6) Uani 0.100(6) . -1
H32c H 0.0303(14) 0.2230(15) 0.5594(12) 0.043(7) Uiso 0.100(6) R -1
H32d H 0.1110(14) 0.2273(15) 0.4733(12) 0.043(7) Uiso 0.100(6) R -1
C33B C 0.1849(18) 0.1555(14) 0.5865(12) 0.030(5) Uani 0.100(6) . -1
H33c H 0.2408(18) 0.1894(14) 0.5996(12) 0.037(6) Uiso 0.100(6) R -1
H33d H 0.2221(18) 0.1118(14) 0.5512(12) 0.037(6) Uiso 0.100(6) R -1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 2 -1 0.0242
-1 -9 -6 0.0405
0 9 6 0.0148
8 1 1 0.0407
-8 -1 -2 0.0346
0 0 10 0.0291
0 0 -10 0.0076
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
C49 C50 F11 118.77(12) . . ?
C51 C50 F11 116.10(12) . . ?
C51 C50 C49 125.11(13) . . ?
C1 C6 C5 120.51(13) . . ?
C7 C6 C5 131.01(13) . . ?
C7 C6 C1 108.43(12) . . ?
C54 C49 C50 112.78(12) . . ?
B2 C49 C50 118.59(12) . . ?
B2 C49 C54 128.58(12) . . ?
C11 C12 C13 129.72(12) . . ?
C7 C12 C13 110.50(12) . . ?
C7 C12 C11 119.78(13) . . ?
C43 C48 F10 121.15(12) . . ?
C47 C48 F10 114.34(12) . . ?
C47 C48 C43 124.50(13) . . ?
C49 C54 F15 121.29(12) . . ?
C53 C54 F15 114.66(12) . . ?
C53 C54 C49 124.05(13) . . ?
C28 C21 C20 108.34(12) . . ?
C22 C21 C20 128.58(13) . . ?
C22 C21 C28 123.01(12) . . ?
B1 C21 C20 67.42(9) . . ?
B1 C21 C28 66.46(9) . . ?
B1 C21 C22 134.07(11) . . ?
C38 C37 C42 113.30(12) . . ?
B2 C37 C42 119.83(12) . . ?
B2 C37 C38 126.79(12) . . ?
C44 C43 C48 112.80(12) . . ?
B2 C43 C48 127.34(12) . . ?
B2 C43 C44 119.40(12) . . ?
C36 C20 C21 107.26(12) . . ?
C19 C20 C21 127.25(13) . . ?
C19 C20 C36 125.22(13) . . ?
B1 C20 C21 65.07(9) . . ?
B1 C20 C36 65.45(9) . . ?
B1 C20 C19 139.50(12) . . ?
C1 C13 C12 101.11(11) . . ?
C14 C13 C12 114.51(11) . . ?
C14 C13 C1 110.57(11) . . ?
B1 C13 C12 107.71(11) . . ?
B1 C13 C1 107.46(11) . . ?
B1 C13 C14 114.46(11) . . ?
C4 C5 C6 118.76(13) . . ?
C13 C1 C6 111.00(12) . . ?
C2 C1 C6 120.38(12) . . ?
C2 C1 C13 128.61(12) . . ?
C10 C11 C12 119.21(13) . . ?
C56 C55 C60 113.30(13) . . ?
B2 C55 C60 127.24(12) . . ?
B2 C55 C56 119.15(12) . . ?
C29 C36 C20 108.34(12) . . ?
C35 C36 C20 126.82(13) . . ?
C35 C36 C29 124.84(13) . . ?
B1 C36 C20 67.10(9) . . ?
B1 C36 C29 65.82(9) . . ?
B1 C36 C35 133.35(11) . . ?
C12 C7 C6 108.72(12) . . ?
C8 C7 C6 130.34(13) . . ?
C8 C7 C12 120.91(13) . . ?
C43 C44 F6 119.43(12) . . ?
C45 C44 F6 115.82(12) . . ?
C45 C44 C43 124.74(13) . . ?
C29 C28 C21 107.89(12) . . ?
C27 C28 C21 125.46(13) . . ?
C27 C28 C29 126.56(13) . . ?
B1 C28 C21 65.75(9) . . ?
B1 C28 C29 65.86(9) . . ?
B1 C28 C27 131.49(11) . . ?
C50 C51 F12 120.75(13) . . ?
C52 C51 F12 120.01(12) . . ?
C52 C51 C50 119.23(13) . . ?
C51 C52 F13 120.90(13) . . ?
C53 C52 F13 120.50(13) . . ?
C53 C52 C51 118.60(13) . . ?
C54 C53 F14 120.60(12) . . ?
C52 C53 F14 119.31(12) . . ?
C52 C53 C54 120.09(13) . . ?
C28 C29 C36 108.12(12) . . ?
C30 C29 C36 124.28(13) . . ?
C30 C29 C28 127.60(13) . . ?
B1 C29 C36 66.52(9) . . ?
B1 C29 C28 66.57(9) . . ?
B1 C29 C30 131.97(11) . . ?
C37 C42 F5 119.09(12) . . ?
C41 C42 F5 116.20(13) . . ?
C41 C42 C37 124.70(14) . . ?
C48 C47 F9 120.61(13) . . ?
C46 C47 F9 119.69(12) . . ?
C46 C47 C48 119.68(13) . . ?
C37 C38 F1 121.18(12) . . ?
C39 C38 F1 114.99(13) . . ?
C39 C38 C37 123.83(14) . . ?
C55 C60 F20 121.94(12) . . ?
C59 C60 F20 114.28(13) . . ?
C59 C60 C55 123.78(14) . . ?
C3 C2 C1 118.86(13) . . ?
C15 C14 C13 116.17(12) . . ?
C60 C59 F19 120.30(14) . . ?
C58 C59 F19 119.64(13) . . ?
C58 C59 C60 120.05(14) . . ?
C55 C56 F16 119.21(13) . . ?
C57 C56 F16 116.10(13) . . ?
C57 C56 C55 124.69(14) . . ?
C23 C22 C21 109.49(11) . . ?
C9 C10 C11 120.66(14) . . ?
C47 C46 F8 120.46(14) . . ?
C45 C46 F8 120.81(13) . . ?
C45 C46 C47 118.72(13) . . ?
C56 C57 F17 120.73(15) . . ?
C58 C57 F17 120.08(14) . . ?
C58 C57 C56 119.19(14) . . ?
C9 C8 C7 118.88(13) . . ?
C8 C9 C10 120.54(13) . . ?
C4 C3 C2 120.58(13) . . ?
C3 C4 C5 120.89(13) . . ?
C17 C16 C15 113.15(13) . . ?
C16 C15 C14 112.97(12) . . ?
C59 C58 F18 120.24(15) . . ?
C57 C58 F18 120.83(15) . . ?
C57 C58 C59 118.92(13) . . ?
C24 C23 C22 114.32(12) . . ?
C26 C27 C28 111.76(12) . . ?
C42 C41 F4 120.66(14) . . ?
C40 C41 F4 120.12(13) . . ?
C40 C41 C42 119.22(14) . . ?
C41 C40 F3 120.56(14) . . ?
C39 C40 F3 120.72(15) . . ?
C39 C40 C41 118.72(13) . . ?
C44 C45 F7 121.08(13) . . ?
C46 C45 F7 119.38(13) . . ?
C46 C45 C44 119.53(13) . . ?
C38 C39 F2 119.71(14) . . ?
C40 C39 F2 120.10(13) . . ?
C40 C39 C38 120.18(14) . . ?
C18 C19 C20 121.15(12) . . ?
C25 C26 C27 116.62(13) . . ?
C34 C35 C36 111.07(12) . . ?
C31 C30 C29 109.32(12) . . ?
C25 C24 C23 115.69(13) . . ?
C24 C25 C26 116.64(13) . . ?
C33A C34 C35 115.36(14) . . ?
C33B C34 C35 114.5(5) . . ?
C33B C34 C33A 31.4(8) . . ?
C17 C18 C19 114.75(13) . . ?
C18 C17 C16 113.23(13) . . ?
C32A C31 C30 115.13(14) . . ?
C32B C31 C30 106.6(6) . . ?
C32B C31 C32A 40.9(7) . . ?
C37 B2 C49 103.73(10) . . ?
C43 B2 C49 113.22(11) . . ?
C43 B2 C37 113.33(11) . . ?
C55 B2 C49 113.09(11) . . ?
C55 B2 C37 112.17(11) . . ?
C55 B2 C43 101.67(10) . . ?
C32A C33A C34 116.81(18) . . ?
C20 B1 C21 47.51(7) . . ?
C13 B1 C21 139.16(12) . . ?
C13 B1 C20 144.22(12) . . ?
C36 B1 C21 81.60(9) . . ?
C36 B1 C20 47.45(7) . . ?
C36 B1 C13 137.61(12) . . ?
C28 B1 C21 47.80(7) . . ?
C28 B1 C20 81.27(9) . . ?
C28 B1 C13 131.10(11) . . ?
C28 B1 C36 81.36(9) . . ?
C29 B1 C21 81.89(9) . . ?
C29 B1 C20 81.47(9) . . ?
C29 B1 C13 129.89(11) . . ?
C29 B1 C36 47.66(8) . . ?
C29 B1 C28 47.57(8) . . ?
C33A C32A C31 115.14(16) . . ?
Cl2 C62 Cl1 112.65(11) . . ?
C33B C32B C31 109.7(13) . . ?
C32B C33B C34 115.2(15) . . ?
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
Cl1 C62 1.754(2) . ?
Cl2 C62 1.767(2) . ?
F11 C50 1.3568(16) . ?
F10 C48 1.3498(16) . ?
F15 C54 1.3546(16) . ?
F20 C60 1.3522(17) . ?
F5 C42 1.3549(17) . ?
F6 C44 1.3556(16) . ?
F1 C38 1.3539(16) . ?
F12 C51 1.3458(16) . ?
F9 C47 1.3429(16) . ?
F13 C52 1.3400(16) . ?
F16 C56 1.3545(17) . ?
F14 C53 1.3483(16) . ?
F7 C45 1.3457(16) . ?
F4 C41 1.3487(17) . ?
F8 C46 1.3426(16) . ?
F2 C39 1.3477(18) . ?
F19 C59 1.3482(18) . ?
F3 C40 1.3400(17) . ?
F17 C57 1.3418(18) . ?
F18 C58 1.3431(17) . ?
C50 C49 1.3926(19) . ?
C50 C51 1.378(2) . ?
C6 C5 1.3958(19) . ?
C6 C1 1.4026(19) . ?
C6 C7 1.4672(19) . ?
C49 C54 1.392(2) . ?
C49 B2 1.657(2) . ?
C12 C13 1.5316(19) . ?
C12 C11 1.391(2) . ?
C12 C7 1.4065(19) . ?
C48 C43 1.3880(19) . ?
C48 C47 1.3882(19) . ?
C54 C53 1.384(2) . ?
C21 C20 1.4349(19) . ?
C21 C28 1.4338(19) . ?
C21 C22 1.4967(19) . ?
C21 B1 1.765(2) . ?
C37 C42 1.3936(19) . ?
C37 C38 1.388(2) . ?
C37 B2 1.648(2) . ?
C43 C44 1.3951(19) . ?
C43 B2 1.660(2) . ?
C20 C36 1.4372(19) . ?
C20 C19 1.512(2) . ?
C20 B1 1.797(2) . ?
C13 C1 1.5273(18) . ?
C13 C14 1.5486(19) . ?
C13 B1 1.593(2) . ?
C5 C4 1.386(2) . ?
C1 C2 1.390(2) . ?
C11 C10 1.396(2) . ?
C55 C60 1.387(2) . ?
C55 C56 1.394(2) . ?
C55 B2 1.654(2) . ?
C36 C29 1.430(2) . ?
C36 C35 1.503(2) . ?
C36 B1 1.774(2) . ?
C7 C8 1.394(2) . ?
C44 C45 1.379(2) . ?
C28 C29 1.427(2) . ?
C28 C27 1.5017(19) . ?
C28 B1 1.775(2) . ?
C51 C52 1.379(2) . ?
C52 C53 1.375(2) . ?
C29 C30 1.4974(19) . ?
C29 B1 1.765(2) . ?
C42 C41 1.381(2) . ?
C47 C46 1.373(2) . ?
C38 C39 1.385(2) . ?
C60 C59 1.385(2) . ?
C2 C3 1.395(2) . ?
C14 C15 1.5336(19) . ?
C59 C58 1.375(2) . ?
C56 C57 1.381(2) . ?
C22 C23 1.5416(19) . ?
C10 C9 1.397(2) . ?
C46 C45 1.379(2) . ?
C57 C58 1.373(2) . ?
C8 C9 1.388(2) . ?
C3 C4 1.393(2) . ?
C16 C15 1.529(2) . ?
C16 C17 1.521(2) . ?
C23 C24 1.527(2) . ?
C27 C26 1.544(2) . ?
C41 C40 1.379(2) . ?
C40 C39 1.374(2) . ?
C19 C18 1.537(2) . ?
C26 C25 1.535(2) . ?
C35 C34 1.540(2) . ?
C30 C31 1.540(2) . ?
C24 C25 1.536(2) . ?
C34 C33A 1.520(3) . ?
C34 C33B 1.651(19) . ?
C18 C17 1.546(2) . ?
C31 C32A 1.548(3) . ?
C31 C32B 1.509(18) . ?
C33A C32A 1.542(3) . ?
C32B C33B 1.47(3) . ?
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
F11 C50 C49 C54 -178.38(12) . . . . ?
F11 C50 C49 B2 -0.66(14) . . . . ?
F11 C50 C51 F12 0.49(13) . . . . ?
F11 C50 C51 C52 -179.00(11) . . . . ?
F10 C48 C43 C44 -178.41(13) . . . . ?
F10 C48 C43 B2 -6.28(16) . . . . ?
F10 C48 C47 F9 -0.77(13) . . . . ?
F10 C48 C47 C46 177.90(11) . . . . ?
F15 C54 C49 C50 175.57(13) . . . . ?
F15 C54 C49 B2 -1.87(17) . . . . ?
F15 C54 C53 F14 1.38(14) . . . . ?
F15 C54 C53 C52 -177.98(11) . . . . ?
F20 C60 C55 C56 -176.25(13) . . . . ?
F20 C60 C55 B2 -2.81(17) . . . . ?
F20 C60 C59 F19 -3.13(14) . . . . ?
F20 C60 C59 C58 177.67(12) . . . . ?
F5 C42 C37 C38 -178.21(12) . . . . ?
F5 C42 C37 B2 -1.34(15) . . . . ?
F5 C42 C41 F4 -1.28(14) . . . . ?
F5 C42 C41 C40 178.82(12) . . . . ?
F6 C44 C43 C48 -179.90(12) . . . . ?
F6 C44 C43 B2 7.28(15) . . . . ?
F6 C44 C45 F7 -2.07(14) . . . . ?
F6 C44 C45 C46 179.05(12) . . . . ?
F1 C38 C37 C42 177.55(13) . . . . ?
F1 C38 C37 B2 0.95(17) . . . . ?
F1 C38 C39 F2 1.03(14) . . . . ?
F1 C38 C39 C40 -178.84(12) . . . . ?
F12 C51 C50 C49 178.40(12) . . . . ?
F12 C51 C52 F13 -0.92(15) . . . . ?
F12 C51 C52 C53 178.83(12) . . . . ?
F9 C47 C48 C43 179.91(12) . . . . ?
F9 C47 C46 F8 0.36(15) . . . . ?
F9 C47 C46 C45 179.20(13) . . . . ?
F13 C52 C51 C50 178.57(12) . . . . ?
F13 C52 C53 F14 1.82(15) . . . . ?
F13 C52 C53 C54 -178.81(12) . . . . ?
F16 C56 C55 C60 176.90(12) . . . . ?
F16 C56 C55 B2 2.88(15) . . . . ?
F16 C56 C57 F17 1.02(14) . . . . ?
F16 C56 C57 C58 -178.45(12) . . . . ?
F14 C53 C54 C49 -179.03(12) . . . . ?
F14 C53 C52 C51 -177.93(12) . . . . ?
F7 C45 C44 C43 177.51(12) . . . . ?
F7 C45 C46 F8 0.72(15) . . . . ?
F7 C45 C46 C47 -178.11(13) . . . . ?
F4 C41 C42 C37 177.82(12) . . . . ?
F4 C41 C40 F3 0.72(15) . . . . ?
F4 C41 C40 C39 -179.35(13) . . . . ?
F8 C46 C47 C48 -178.33(13) . . . . ?
F8 C46 C45 C44 179.62(13) . . . . ?
F2 C39 C38 C37 -179.35(12) . . . . ?
F2 C39 C40 F3 0.11(16) . . . . ?
F2 C39 C40 C41 -179.82(13) . . . . ?
F19 C59 C60 C55 177.56(12) . . . . ?
F19 C59 C58 F18 -0.10(15) . . . . ?
F19 C59 C58 C57 -179.38(13) . . . . ?
F3 C40 C41 C42 -179.37(13) . . . . ?
F3 C40 C39 C38 179.98(13) . . . . ?
F17 C57 C56 C55 -179.18(12) . . . . ?
F17 C57 C58 F18 1.57(15) . . . . ?
F17 C57 C58 C59 -179.16(13) . . . . ?
F18 C58 C59 C60 179.10(13) . . . . ?
F18 C58 C57 C56 -178.96(13) . . . . ?
C50 C49 C54 C53 -4.00(14) . . . . ?
C50 C49 B2 C37 -63.06(12) . . . . ?
C50 C49 B2 C43 60.20(13) . . . . ?
C50 C49 B2 C55 175.18(12) . . . . ?
C50 C51 C52 C53 -1.68(16) . . . . ?
C6 C5 C4 C3 0.90(16) . . . . ?
C6 C1 C13 C12 4.52(12) . . . . ?
C6 C1 C13 C14 126.20(12) . . . . ?
C6 C1 C13 B1 -108.24(12) . . . . ?
C6 C1 C2 C3 1.73(15) . . . . ?
C6 C7 C12 C13 3.61(12) . . . . ?
C6 C7 C12 C11 -176.82(11) . . . . ?
C6 C7 C8 C9 176.73(15) . . . . ?
C49 C54 C53 C52 1.62(16) . . . . ?
C49 B2 C37 C42 -65.55(12) . . . . ?
C49 B2 C37 C38 110.85(11) . . . . ?
C49 B2 C43 C48 9.27(15) . . . . ?
C49 B2 C43 C44 -179.07(11) . . . . ?
C49 B2 C55 C60 129.42(12) . . . . ?
C49 B2 C55 C56 -57.47(13) . . . . ?
C12 C13 C1 C2 -174.06(10) . . . . ?
C12 C13 C14 C15 -65.86(13) . . . . ?
C12 C13 B1 C21 49.23(14) . . . . ?
C12 C13 B1 C20 129.93(11) . . . . ?
C12 C13 B1 C36 -151.33(10) . . . . ?
C12 C13 B1 C28 -20.04(13) . . . . ?
C12 C13 B1 C29 -84.07(12) . . . . ?
C12 C11 C10 C9 -0.46(16) . . . . ?
C12 C7 C8 C9 -1.17(15) . . . . ?
C48 C43 C44 C45 0.53(15) . . . . ?
C48 C43 B2 C37 127.06(14) . . . . ?
C48 C43 B2 C55 -112.36(15) . . . . ?
C48 C47 C46 C45 0.51(16) . . . . ?
C54 C53 C52 C51 1.43(16) . . . . ?
C21 C20 C36 C29 1.36(12) . . . . ?
C21 C20 C36 C35 -179.08(10) . . . . ?
C21 C20 C36 B1 -51.16(12) . . . . ?
C21 C20 C19 C18 60.72(16) . . . . ?
C21 C28 C29 C36 -1.37(12) . . . . ?
C21 C28 C29 C30 177.74(10) . . . . ?
C21 C28 C29 B1 51.86(12) . . . . ?
C21 C28 C27 C26 82.65(15) . . . . ?
C21 C22 C23 C24 49.74(13) . . . . ?
C21 B1 C13 C1 157.43(18) . . . . ?
C21 B1 C13 C14 -79.36(18) . . . . ?
C37 C42 C41 C40 -2.09(17) . . . . ?
C37 C38 C39 C40 0.79(17) . . . . ?
C37 B2 C43 C44 -61.28(13) . . . . ?
C37 B2 C55 C60 12.53(15) . . . . ?
C37 B2 C55 C56 -174.36(11) . . . . ?
C43 C44 C45 C46 -1.37(17) . . . . ?
C43 B2 C55 C60 -108.86(11) . . . . ?
C43 B2 C55 C56 64.24(12) . . . . ?
C20 C36 C29 C28 0.00(12) . . . . ?
C20 C36 C29 C30 -179.15(11) . . . . ?
C20 C36 C29 B1 -53.26(12) . . . . ?
C20 C36 C35 C34 -96.82(16) . . . . ?
C20 C19 C18 C17 76.27(15) . . . . ?
C20 B1 C13 C1 -121.9(2) . . . . ?
C20 B1 C13 C14 1.3(2) . . . . ?
C13 C1 C2 C3 -179.81(14) . . . . ?
C13 C14 C15 C16 -138.46(13) . . . . ?
C5 C4 C3 C2 -0.87(17) . . . . ?
C1 C2 C3 C4 -0.46(16) . . . . ?
C11 C10 C9 C8 0.79(17) . . . . ?
C55 C60 C59 C58 -1.64(17) . . . . ?
C55 C56 C57 C58 1.35(17) . . . . ?
C36 C29 C28 C27 -178.08(10) . . . . ?
C36 C29 C28 B1 -53.23(12) . . . . ?
C36 C29 C30 C31 -91.57(15) . . . . ?
C36 C35 C34 C33A -74.66(17) . . . . ?
C36 C35 C34 C33B -40.0(9) . . . . ?
C7 C8 C9 C10 0.03(16) . . . . ?
C44 C45 C46 C47 0.79(16) . . . . ?
C28 C29 C30 C31 89.45(16) . . . . ?
C28 C27 C26 C25 -71.07(14) . . . . ?
C29 C30 C31 C32A 44.66(15) . . . . ?
C29 C30 C31 C32B 87.7(8) . . . . ?
C42 C41 C40 C39 0.56(16) . . . . ?
C38 C39 C40 C41 0.05(17) . . . . ?
C60 C59 C58 C57 -0.18(17) . . . . ?
C14 C15 C16 C17 66.47(14) . . . . ?
C59 C58 C57 C56 0.31(17) . . . . ?
C22 C23 C24 C25 55.94(14) . . . . ?
C16 C17 C18 C19 -125.92(13) . . . . ?
C23 C24 C25 C26 -104.80(13) . . . . ?
C27 C26 C25 C24 70.79(15) . . . . ?
C35 C34 C33A C32A 72.60(15) . . . . ?
C35 C34 C33B C32B -64.0(8) . . . . ?
C30 C31 C32A C33A 58.48(16) . . . . ?
C30 C31 C32B C33B -83.6(8) . . . . ?
C34 C33A C32A C31 -104.69(17) . . . . ?
C34 C33B C32B C31 113.2(11) . . . . ?
