#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:24:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178431 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025228.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_4025228
loop_
_publ_author_name
'Christopher J. Adams'
'Rosenildo C. da Costa'
'Ruth Edge'
'Dennis H. Evans'
'Matthew F. Hood'
_publ_section_title
;
 On the Causes of Potential Inversion in 1,2,4,5-Tetrakis(amino)benzenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1168
_journal_page_last               1178
_journal_paper_doi               10.1021/jo902411b
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C46 H38 B F24 N4'
_chemical_formula_weight         1113.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.616(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0324(10)
_cell_length_b                   23.7621(14)
_cell_length_c                   22.2774(12)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.29
_cell_volume                     9562.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88885
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         22041
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                14995
_reflns_number_total             22041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902411b_si_002.cif
_cod_data_source_block           2[BARF]_polymorph_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4025228
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6C C 0.80534(12) 0.55066(10) 0.43983(12) 0.0259(5) Uani 1 1 d . . .
H6CA H 0.8049 0.5190 0.4679 0.039 Uiso 1 1 calc R . .
H6CB H 0.7892 0.5376 0.3939 0.039 Uiso 1 1 calc R . .
H6CC H 0.7717 0.5801 0.4410 0.039 Uiso 1 1 calc R . .
C7C C 0.88179(15) 0.63096(10) 0.44249(14) 0.0346(6) Uani 1 1 d . . .
H7CA H 0.9327 0.6408 0.4512 0.052 Uiso 1 1 calc R . .
H7CB H 0.8642 0.6568 0.4669 0.052 Uiso 1 1 calc R . .
H7CC H 0.8498 0.6340 0.3947 0.052 Uiso 1 1 calc R . .
N2C N 0.87995(10) 0.57322(8) 0.46454(10) 0.0246(4) Uani 1 1 d . . .
C3C C 0.93958(12) 0.53791(9) 0.48478(12) 0.0230(5) Uani 1 1 d . . .
C2C C 0.92818(13) 0.48107(9) 0.46646(12) 0.0250(5) Uani 1 1 d . . .
H2CA H 0.8787 0.4676 0.4456 0.030 Uiso 1 1 calc R . .
C1C C 0.98495(13) 0.44345(9) 0.47703(12) 0.0246(5) Uani 1 1 d . . .
N1C N 0.96939(11) 0.38994(8) 0.44996(12) 0.0322(5) Uani 1 1 d . . .
C5C C 0.89340(15) 0.36951(11) 0.42548(18) 0.0461(8) Uani 1 1 d . . .
H5CA H 0.8749 0.3768 0.4589 0.069 Uiso 1 1 calc R . .
H5CB H 0.8922 0.3290 0.4170 0.069 Uiso 1 1 calc R . .
H5CC H 0.8621 0.3891 0.3841 0.069 Uiso 1 1 calc R . .
C4C C 1.00548(15) 0.37091(11) 0.40890(14) 0.0365(6) Uani 1 1 d . . .
H4CA H 1.0534 0.3898 0.4233 0.055 Uiso 1 1 calc R . .
H4CB H 0.9741 0.3800 0.3622 0.055 Uiso 1 1 calc R . .
H4CC H 1.0131 0.3301 0.4137 0.055 Uiso 1 1 calc R . .
C5B C 0.34318(13) 1.00029(12) -0.17022(12) 0.0314(6) Uani 1 1 d . . .
H5BA H 0.3240 1.0268 -0.1478 0.047 Uiso 1 1 calc R . .
H5BB H 0.3276 0.9620 -0.1659 0.047 Uiso 1 1 calc R . .
H5BC H 0.3238 1.0102 -0.2175 0.047 Uiso 1 1 calc R . .
C4B C 0.45564(14) 0.97129(10) -0.17733(11) 0.0261(5) Uani 1 1 d . . .
H4BA H 0.5098 0.9729 -0.1541 0.039 Uiso 1 1 calc R . .
H4BB H 0.4390 0.9876 -0.2219 0.039 Uiso 1 1 calc R . .
H4BC H 0.4394 0.9320 -0.1812 0.039 Uiso 1 1 calc R . .
N1B N 0.42391(10) 1.00311(8) -0.13972(9) 0.0223(4) Uani 1 1 d . . .
C1B C 0.46118(12) 1.00367(9) -0.07063(11) 0.0186(4) Uani 1 1 d . . .
C2B C 0.42586(11) 0.98742(9) -0.03193(11) 0.0187(4) Uani 1 1 d . . .
H2BA H 0.3741 0.9806 -0.0538 0.022 Uiso 1 1 calc R . .
C3B C 0.46125(11) 0.98048(9) 0.03699(11) 0.0174(4) Uani 1 1 d . . .
N2B N 0.42393(10) 0.95774(8) 0.07000(9) 0.0202(4) Uani 1 1 d . . .
C6B C 0.34326(12) 0.95359(10) 0.03665(12) 0.0253(5) Uani 1 1 d . . .
H6BA H 0.3227 0.9882 0.0115 0.038 Uiso 1 1 calc R . .
H6BB H 0.3241 0.9484 0.0700 0.038 Uiso 1 1 calc R . .
H6BC H 0.3289 0.9214 0.0061 0.038 Uiso 1 1 calc R . .
C7B C 0.45744(13) 0.91607(10) 0.12275(12) 0.0261(5) Uani 1 1 d . . .
H7BA H 0.5114 0.9170 0.1391 0.039 Uiso 1 1 calc R . .
H7BB H 0.4390 0.8785 0.1052 0.039 Uiso 1 1 calc R . .
H7BC H 0.4444 0.9247 0.1594 0.039 Uiso 1 1 calc R . .
C5D C 0.17730(13) 0.07003(11) 0.61254(14) 0.0322(6) Uani 1 1 d . . .
H5DA H 0.1958 0.0425 0.5907 0.048 Uiso 1 1 calc R . .
H5DB H 0.2152 0.0769 0.6579 0.048 Uiso 1 1 calc R . .
H5DC H 0.1658 0.1053 0.5874 0.048 Uiso 1 1 calc R . .
C4D C 0.08785(15) 0.08194(11) 0.65823(14) 0.0343(6) Uani 1 1 d . . .
H4DA H 0.0388 0.0697 0.6527 0.051 Uiso 1 1 calc R . .
H4DB H 0.0860 0.1218 0.6461 0.051 Uiso 1 1 calc R . .
H4DC H 0.1237 0.0768 0.7047 0.051 Uiso 1 1 calc R . .
N1D N 0.11040(11) 0.04828(8) 0.61507(10) 0.0274(4) Uani 1 1 d . . .
C1D C 0.05710(13) 0.02266(9) 0.55899(12) 0.0230(5) Uani 1 1 d . . .
C2D C 0.05785(13) 0.02943(9) 0.49750(13) 0.0252(5) Uani 1 1 d . . .
H2DA H 0.0992 0.0478 0.4960 0.030 Uiso 1 1 calc R . .
C3D C 0.00172(13) 0.01091(9) 0.43777(12) 0.0232(5) Uani 1 1 d . . .
N2D N 0.00181(11) 0.02604(8) 0.37817(11) 0.0281(5) Uani 1 1 d . . .
C6D C 0.06837(15) 0.05063(11) 0.37838(14) 0.0365(6) Uani 1 1 d . . .
H6DA H 0.1118 0.0295 0.4090 0.055 Uiso 1 1 calc R . .
H6DB H 0.0726 0.0899 0.3929 0.055 Uiso 1 1 calc R . .
H6DC H 0.0656 0.0490 0.3334 0.055 Uiso 1 1 calc R . .
C7D C -0.06552(16) 0.04453(12) 0.32124(14) 0.0398(7) Uani 1 1 d . . .
H7DA H -0.1090 0.0304 0.3259 0.060 Uiso 1 1 calc R . .
H7DB H -0.0657 0.0299 0.2801 0.060 Uiso 1 1 calc R . .
H7DC H -0.0670 0.0857 0.3196 0.060 Uiso 1 1 calc R . .
C5A C 0.69407(12) 1.00424(11) 0.51769(13) 0.0306(6) Uani 1 1 d . . .
H5AA H 0.7007 0.9795 0.5550 0.046 Uiso 1 1 calc R . .
H5AB H 0.7395 1.0259 0.5286 0.046 Uiso 1 1 calc R . .
H5AC H 0.6832 0.9815 0.4778 0.046 Uiso 1 1 calc R . .
C4A C 0.62810(14) 1.08870(11) 0.45970(13) 0.0311(6) Uani 1 1 d . . .
H4AA H 0.5835 1.1110 0.4500 0.047 Uiso 1 1 calc R . .
H4AB H 0.6259 1.0730 0.4182 0.047 Uiso 1 1 calc R . .
H4AC H 0.6719 1.1128 0.4805 0.047 Uiso 1 1 calc R . .
N1A N 0.63262(10) 1.04285(8) 0.50513(10) 0.0251(4) Uani 1 1 d . . .
C1A C 0.56826(12) 1.02155(9) 0.50488(11) 0.0204(5) Uani 1 1 d . . .
C2A C 0.55248(12) 0.96459(10) 0.49565(11) 0.0216(5) Uani 1 1 d . . .
H2AA H 0.5894 0.9400 0.4948 0.026 Uiso 1 1 calc R . .
C3A C 0.48477(12) 0.94133(9) 0.48756(10) 0.0196(4) Uani 1 1 d . . .
N2A N 0.46986(10) 0.88573(8) 0.47109(9) 0.0226(4) Uani 1 1 d . . .
C6A C 0.52961(14) 0.84725(10) 0.47859(13) 0.0298(5) Uani 1 1 d . . .
H6AA H 0.5742 0.8573 0.5185 0.045 Uiso 1 1 calc R . .
H6AB H 0.5398 0.8500 0.4394 0.045 Uiso 1 1 calc R . .
H6AC H 0.5150 0.8086 0.4828 0.045 Uiso 1 1 calc R . .
C7A C 0.39716(13) 0.86536(10) 0.42329(12) 0.0290(5) Uani 1 1 d . . .
H7AA H 0.3619 0.8967 0.4094 0.043 Uiso 1 1 calc R . .
H7AB H 0.3799 0.8361 0.4442 0.043 Uiso 1 1 calc R . .
H7AC H 0.4012 0.8497 0.3843 0.043 Uiso 1 1 calc R . .
B201 B 0.03922(12) 0.22052(10) 0.20581(12) 0.0148(5) Uani 1 1 d . . .
C201 C 0.02408(11) 0.15342(8) 0.18998(10) 0.0153(4) Uani 1 1 d . . .
C202 C -0.04701(11) 0.13094(9) 0.15556(10) 0.0167(4) Uani 1 1 d . . .
H20A H -0.0884 0.1556 0.1407 0.020 Uiso 1 1 calc R . .
C203 C -0.05904(12) 0.07362(9) 0.14240(11) 0.0197(4) Uani 1 1 d . . .
C204 C -0.13735(13) 0.05404(10) 0.10620(13) 0.0282(5) Uani 1 1 d . . .
C205 C -0.00095(13) 0.03577(9) 0.16315(11) 0.0229(5) Uani 1 1 d . . .
H20B H -0.0095 -0.0034 0.1552 0.027 Uiso 1 1 calc R . .
C206 C 0.07007(12) 0.05711(9) 0.19594(11) 0.0205(5) Uani 1 1 d . . .
C207 C 0.13650(14) 0.01941(10) 0.22217(12) 0.0278(5) Uani 1 1 d . . .
C208 C 0.08227(12) 0.11477(9) 0.20779(10) 0.0173(4) Uani 1 1 d . . .
H20C H 0.1318 0.1282 0.2287 0.021 Uiso 1 1 calc R . .
C209 C 0.10031(11) 0.23473(8) 0.28211(10) 0.0149(4) Uani 1 1 d . . .
C210 C 0.11356(11) 0.29186(9) 0.29861(10) 0.0152(4) Uani 1 1 d . . .
H21A H 0.0871 0.3190 0.2655 0.018 Uiso 1 1 calc R . .
C211 C 0.16292(11) 0.31058(8) 0.36036(11) 0.0157(4) Uani 1 1 d . . .
C212 C 0.17425(12) 0.37243(9) 0.37255(11) 0.0202(5) Uani 1 1 d . . .
C213 C 0.20437(11) 0.27230(9) 0.41013(11) 0.0174(4) Uani 1 1 d . . .
H21B H 0.2390 0.2848 0.4528 0.021 Uiso 1 1 calc R . .
C214 C 0.19327(11) 0.21565(9) 0.39527(10) 0.0159(4) Uani 1 1 d . . .
C215 C 0.23885(12) 0.17270(9) 0.44512(11) 0.0196(4) Uani 1 1 d . . .
C216 C 0.14109(11) 0.19713(9) 0.33290(10) 0.0162(4) Uani 1 1 d . . .
H21C H 0.1332 0.1579 0.3250 0.019 Uiso 1 1 calc R . .
C217 C 0.07161(11) 0.24429(8) 0.15481(10) 0.0142(4) Uani 1 1 d . A .
C218 C 0.14772(11) 0.24787(8) 0.17335(11) 0.0163(4) Uani 1 1 d . . .
H21D H 0.1811 0.2393 0.2180 0.020 Uiso 1 1 calc R . .
C219 C 0.17637(11) 0.26339(8) 0.12915(11) 0.0170(4) Uani 1 1 d . . .
C220 C 0.25862(12) 0.26454(10) 0.15276(12) 0.0241(5) Uani 1 1 d . . .
C221 C 0.13011(11) 0.27841(9) 0.06418(11) 0.0175(4) Uani 1 1 d . . .
H22A H 0.1497 0.2899 0.0341 0.021 Uiso 1 1 calc R . .
C222 C 0.05421(12) 0.27616(9) 0.04447(11) 0.0183(4) Uani 1 1 d D A .
C223 C 0.00287(13) 0.29486(10) -0.02431(12) 0.0259(5) Uani 1 1 d D . .
C224 C 0.02587(11) 0.25836(8) 0.08826(10) 0.0163(4) Uani 1 1 d . . .
H22B H -0.0263 0.2556 0.0726 0.020 Uiso 1 1 calc R A .
C225 C -0.03576(11) 0.25265(8) 0.20028(10) 0.0140(4) Uani 1 1 d . B .
C226 C -0.06022(11) 0.30481(8) 0.17046(10) 0.0165(4) Uani 1 1 d . . .
H22C H -0.0356 0.3220 0.1471 0.020 Uiso 1 1 calc R . .
C227 C -0.11998(12) 0.33277(9) 0.17376(11) 0.0198(4) Uani 1 1 d . . .
C228 C -0.14131(14) 0.38901(10) 0.14167(13) 0.0287(5) Uani 1 1 d . . .
C229 C -0.15806(12) 0.30916(10) 0.20643(11) 0.0221(5) Uani 1 1 d . . .
H22D H -0.1992 0.3278 0.2081 0.027 Uiso 1 1 calc R . .
C230 C -0.13439(11) 0.25726(9) 0.23682(11) 0.0202(5) Uani 1 1 d D B .
C231 C -0.17574(13) 0.22950(11) 0.27091(12) 0.0294(5) Uani 1 1 d DU . .
C232 C -0.07458(11) 0.23006(9) 0.23420(11) 0.0172(4) Uani 1 1 d . . .
H23A H -0.0593 0.1949 0.2561 0.021 Uiso 1 1 calc R B .
F201 F -0.17563(10) 0.06133(10) 0.14160(10) 0.0725(7) Uani 1 1 d . . .
F202 F -0.14320(9) -0.00010(6) 0.09004(8) 0.0477(4) Uani 1 1 d . . .
F203 F -0.17435(8) 0.08123(6) 0.04872(9) 0.0469(4) Uani 1 1 d . . .
F204 F 0.11992(10) -0.03441(6) 0.20485(9) 0.0499(5) Uani 1 1 d . . .
F205 F 0.18672(9) 0.03473(7) 0.20065(8) 0.0485(5) Uani 1 1 d . . .
F206 F 0.17204(7) 0.02059(6) 0.28871(7) 0.0302(3) Uani 1 1 d . . .
F207 F 0.22963(8) 0.39263(6) 0.36030(7) 0.0335(3) Uani 1 1 d . . .
F208 F 0.11367(8) 0.40193(5) 0.33375(7) 0.0309(3) Uani 1 1 d . . .
F209 F 0.19047(7) 0.38656(5) 0.43568(6) 0.0263(3) Uani 1 1 d . . .
F210 F 0.29879(7) 0.19421(6) 0.49508(7) 0.0309(3) Uani 1 1 d . . .
F211 F 0.26389(8) 0.13249(6) 0.41761(7) 0.0338(3) Uani 1 1 d . . .
F212 F 0.20076(7) 0.14556(6) 0.47358(7) 0.0303(3) Uani 1 1 d . . .
F213 F 0.29102(8) 0.30638(7) 0.19577(9) 0.0434(4) Uani 1 1 d . . .
F214 F 0.27898(8) 0.27048(8) 0.10375(8) 0.0442(4) Uani 1 1 d . . .
F215 F 0.29074(7) 0.21723(6) 0.18511(8) 0.0388(4) Uani 1 1 d . . .
F216 F -0.0639(5) 0.2743(6) -0.0458(6) 0.042(3) Uani 0.45(3) 1 d PDU A 1
F217 F 0.0275(6) 0.2765(4) -0.0685(4) 0.042(2) Uani 0.45(3) 1 d PDU A 1
F218 F -0.0013(7) 0.3492(3) -0.0317(5) 0.044(2) Uani 0.45(3) 1 d PDU A 1
F16 F 0.0307(4) 0.2993(11) -0.0667(4) 0.092(4) Uani 0.55(3) 1 d PDU A 2
F17 F -0.0244(11) 0.3468(4) -0.0222(6) 0.079(4) Uani 0.55(3) 1 d PDU A 2
F18 F -0.0577(6) 0.2651(6) -0.0505(6) 0.061(3) Uani 0.55(3) 1 d PDU A 2
F219 F -0.14900(11) 0.38941(7) 0.07891(8) 0.0587(5) Uani 1 1 d . . .
F220 F -0.20440(8) 0.40875(6) 0.14012(8) 0.0390(4) Uani 1 1 d . . .
F221 F -0.08932(9) 0.42818(6) 0.17361(9) 0.0455(4) Uani 1 1 d . . .
F222 F -0.1365(3) 0.19032(19) 0.3150(3) 0.0258(13) Uani 0.58(2) 1 d PDU B 1
F223 F -0.1903(5) 0.2669(3) 0.3099(3) 0.057(2) Uani 0.58(2) 1 d PDU B 1
F224 F -0.2372(5) 0.2062(5) 0.2305(4) 0.079(3) Uani 0.58(2) 1 d PDU B 1
F22 F -0.2215(11) 0.2620(4) 0.2808(14) 0.109(6) Uani 0.42(2) 1 d PDU B 2
F23 F -0.2240(8) 0.1909(6) 0.2300(7) 0.064(4) Uani 0.42(2) 1 d PDU B 2
F24 F -0.1355(6) 0.2001(7) 0.3219(5) 0.079(4) Uani 0.42(2) 1 d PDU B 2
B101 B 0.54944(12) 0.23641(9) 0.26419(12) 0.0135(4) Uani 1 1 d . . .
C101 C 0.49008(10) 0.22022(8) 0.29412(10) 0.0130(4) Uani 1 1 d . . .
C102 C 0.46902(11) 0.16411(8) 0.29511(10) 0.0161(4) Uani 1 1 d . . .
H10A H 0.4905 0.1356 0.2791 0.019 Uiso 1 1 calc R . .
C103 C 0.41787(11) 0.14873(9) 0.31862(10) 0.0166(4) Uani 1 1 d . . .
C104 C 0.39463(13) 0.08854(9) 0.31335(12) 0.0239(5) Uani 1 1 d . . .
C105 C 0.38716(11) 0.18843(9) 0.34449(11) 0.0188(4) Uani 1 1 d . . .
H10B H 0.3515 0.1781 0.3599 0.023 Uiso 1 1 calc R . .
C106 C 0.41006(11) 0.24392(9) 0.34728(10) 0.0165(4) Uani 1 1 d . . .
C107 C 0.37559(13) 0.28694(10) 0.37415(12) 0.0249(5) Uani 1 1 d . . .
C108 C 0.45994(11) 0.25941(8) 0.32242(10) 0.0144(4) Uani 1 1 d . . .
H10C H 0.4741 0.2978 0.3247 0.017 Uiso 1 1 calc R . .
C109 C 0.62997(11) 0.21580(8) 0.32110(10) 0.0146(4) Uani 1 1 d . . .
C110 C 0.66516(11) 0.24627(9) 0.38069(10) 0.0158(4) Uani 1 1 d . . .
H11A H 0.6427 0.2798 0.3862 0.019 Uiso 1 1 calc R . .
C111 C 0.73163(11) 0.22901(9) 0.43173(11) 0.0183(4) Uani 1 1 d . . .
C112 C 0.76730(12) 0.26246(10) 0.49449(11) 0.0255(5) Uani 1 1 d . . .
C113 C 0.76556(12) 0.17940(9) 0.42636(11) 0.0200(5) Uani 1 1 d . . .
H11B H 0.8112 0.1675 0.4611 0.024 Uiso 1 1 calc R . .
C114 C 0.73088(11) 0.14809(9) 0.36904(11) 0.0184(4) Uani 1 1 d . . .
C115 C 0.76310(13) 0.09281(10) 0.36233(13) 0.0276(5) Uani 1 1 d . . .
C116 C 0.66478(11) 0.16575(8) 0.31747(11) 0.0161(4) Uani 1 1 d . . .
H11C H 0.6426 0.1431 0.2786 0.019 Uiso 1 1 calc R . .
C117 C 0.52867(11) 0.20560(8) 0.19233(10) 0.0142(4) Uani 1 1 d . . .
C118 C 0.57910(11) 0.20595(9) 0.16399(11) 0.0169(4) Uani 1 1 d . . .
H11D H 0.6262 0.2229 0.1880 0.020 Uiso 1 1 calc R . .
C119 C 0.56274(12) 0.18243(9) 0.10221(11) 0.0191(4) Uani 1 1 d . . .
C120 C 0.61931(13) 0.18378(11) 0.07500(12) 0.0267(5) Uani 1 1 d . . .
C121 C 0.49484(12) 0.15668(9) 0.06536(11) 0.0191(4) Uani 1 1 d . . .
H12A H 0.4839 0.1397 0.0236 0.023 Uiso 1 1 calc R . .
C122 C 0.44391(11) 0.15675(9) 0.09173(11) 0.0175(4) Uani 1 1 d . . .
C123 C 0.37073(12) 0.12873(9) 0.05571(11) 0.0229(5) Uani 1 1 d . . .
C124 C 0.46006(11) 0.18097(8) 0.15326(10) 0.0153(4) Uani 1 1 d . . .
H12B H 0.4232 0.1808 0.1693 0.018 Uiso 1 1 calc R . .
C125 C 0.54896(11) 0.30361(8) 0.24808(10) 0.0127(4) Uani 1 1 d . . .
C126 C 0.61360(11) 0.33429(8) 0.26055(10) 0.0139(4) Uani 1 1 d . . .
H12C H 0.6602 0.3161 0.2826 0.017 Uiso 1 1 calc R . .
C127 C 0.61178(11) 0.39018(8) 0.24174(10) 0.0151(4) Uani 1 1 d . . .
C128 C 0.68269(12) 0.42103(9) 0.25810(11) 0.0205(5) Uani 1 1 d . . .
C129 C 0.54511(11) 0.41870(8) 0.20987(10) 0.0164(4) Uani 1 1 d . . .
H12D H 0.5438 0.4571 0.1974 0.020 Uiso 1 1 calc R . .
C130 C 0.48032(11) 0.38936(8) 0.19677(10) 0.0152(4) Uani 1 1 d . . .
C131 C 0.40657(12) 0.41824(9) 0.16526(11) 0.0201(5) Uani 1 1 d . . .
C132 C 0.48240(11) 0.33307(8) 0.21471(10) 0.0140(4) Uani 1 1 d . . .
H13A H 0.4370 0.3139 0.2039 0.017 Uiso 1 1 calc R . .
F101 F 0.34539(9) 0.07852(6) 0.33694(9) 0.0437(4) Uani 1 1 d . . .
F102 F 0.36582(10) 0.07022(6) 0.25044(7) 0.0473(4) Uani 1 1 d . . .
F103 F 0.45202(8) 0.05411(6) 0.34698(8) 0.0399(4) Uani 1 1 d . . .
F104 F 0.40854(9) 0.33728(6) 0.38383(9) 0.0460(4) Uani 1 1 d . . .
F105 F 0.30401(8) 0.29499(7) 0.33389(8) 0.0423(4) Uani 1 1 d . . .
F106 F 0.37788(8) 0.27170(6) 0.43299(7) 0.0350(3) Uani 1 1 d . . .
F107 F 0.76676(10) 0.23515(7) 0.54686(7) 0.0466(4) Uani 1 1 d . . .
F108 F 0.73441(8) 0.31161(6) 0.49205(8) 0.0438(4) Uani 1 1 d . . .
F109 F 0.83871(8) 0.27345(8) 0.51085(8) 0.0465(4) Uani 1 1 d . . .
F110 F 0.72231(12) 0.04930(7) 0.36550(14) 0.0788(7) Uani 1 1 d . . .
F111 F 0.83174(10) 0.08497(8) 0.40616(9) 0.0636(6) Uani 1 1 d . . .
F112 F 0.76333(9) 0.08597(7) 0.30292(8) 0.0451(4) Uani 1 1 d . . .
F113 F 0.58913(10) 0.18003(12) 0.00922(9) 0.0812(8) Uani 1 1 d . . .
F114 F 0.66122(9) 0.22942(6) 0.09261(9) 0.0432(4) Uani 1 1 d . . .
F115 F 0.66714(9) 0.14077(7) 0.09706(10) 0.0484(4) Uani 1 1 d . . .
F116 F 0.35604(8) 0.11374(7) -0.00636(7) 0.0410(4) Uani 1 1 d . . .
F117 F 0.36591(7) 0.08122(6) 0.08697(8) 0.0355(4) Uani 1 1 d . . .
F118 F 0.31432(7) 0.16104(5) 0.05246(7) 0.0269(3) Uani 1 1 d . . .
F119 F 0.70621(8) 0.44848(7) 0.31641(7) 0.0386(4) Uani 1 1 d . . .
F120 F 0.73769(7) 0.38695(6) 0.26307(8) 0.0361(4) Uani 1 1 d . . .
F121 F 0.67673(7) 0.45969(6) 0.21263(7) 0.0313(3) Uani 1 1 d . . .
F122 F 0.37279(7) 0.41924(6) 0.20536(7) 0.0291(3) Uani 1 1 d . . .
F123 F 0.35953(7) 0.39305(6) 0.10880(7) 0.0303(3) Uani 1 1 d . . .
F124 F 0.41202(7) 0.47208(5) 0.14933(7) 0.0297(3) 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'
N N 0.0061 0.0033 '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'
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
N2C C6C H6CA 109.5 . . ?
N2C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
N2C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
N2C C7C H7CA 109.5 . . ?
N2C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
N2C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C3C N2C C6C 120.48(19) . . ?
C3C N2C C7C 122.76(19) . . ?
C6C N2C C7C 112.94(19) . . ?
N2C C3C C2C 119.1(2) . . ?
N2C C3C C1C 123.2(2) . 3_766 ?
C2C C3C C1C 117.64(19) . 3_766 ?
C1C C2C C3C 123.7(2) . . ?
C1C C2C H2CA 118.2 . . ?
C3C C2C H2CA 118.2 . . ?
N1C C1C C2C 120.4(2) . . ?
N1C C1C C3C 121.2(2) . 3_766 ?
C2C C1C C3C 118.3(2) . 3_766 ?
C1C N1C C5C 118.0(2) . . ?
C1C N1C C4C 118.6(2) . . ?
C5C N1C C4C 112.4(2) . . ?
N1C C5C H5CA 109.5 . . ?
N1C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
N1C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
N1C C4C H4CA 109.5 . . ?
N1C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
N1C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
N1B C5B H5BA 109.5 . . ?
N1B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
N1B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
N1B C4B H4BA 109.5 . . ?
N1B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
N1B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C1B N1B C5B 118.18(19) . . ?
C1B N1B C4B 118.75(18) . . ?
C5B N1B C4B 112.21(19) . . ?
C2B C1B N1B 120.80(19) . . ?
C2B C1B C3B 118.10(19) . 3_675 ?
N1B C1B C3B 121.07(19) . 3_675 ?
C1B C2B C3B 124.37(19) . . ?
C1B C2B H2BA 117.8 . . ?
C3B C2B H2BA 117.8 . . ?
N2B C3B C2B 120.21(19) . . ?
N2B C3B C1B 122.47(19) . 3_675 ?
C2B C3B C1B 117.28(19) . 3_675 ?
C3B N2B C7B 122.24(18) . . ?
C3B N2B C6B 119.68(18) . . ?
C7B N2B C6B 112.72(18) . . ?
N2B C6B H6BA 109.5 . . ?
N2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
N2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N2B C7B H7BA 109.5 . . ?
N2B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
N2B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1D C5D H5DA 109.5 . . ?
N1D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N1D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N1D C4D H4DA 109.5 . . ?
N1D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
N1D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C1D N1D C5D 118.9(2) . . ?
C1D N1D C4D 119.74(19) . . ?
C5D N1D C4D 112.4(2) . . ?
N1D C1D C2D 120.5(2) . . ?
N1D C1D C3D 121.5(2) . 3_556 ?
C2D C1D C3D 118.0(2) . 3_556 ?
C1D C2D C3D 124.0(2) . . ?
C1D C2D H2DA 118.0 . . ?
C3D C2D H2DA 118.0 . . ?
N2D C3D C2D 120.2(2) . . ?
N2D C3D C1D 122.1(2) . 3_556 ?
C2D C3D C1D 117.7(2) . 3_556 ?
C3D N2D C6D 119.0(2) . . ?
C3D N2D C7D 122.0(2) . . ?
C6D N2D C7D 112.5(2) . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
N2D C7D H7DA 109.5 . . ?
N2D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
N2D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
N1A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1A N1A C5A 118.53(19) . . ?
C1A N1A C4A 119.40(19) . . ?
C5A N1A C4A 113.26(19) . . ?
N1A C1A C2A 120.7(2) . . ?
N1A C1A C3A 120.5(2) . 3_676 ?
C2A C1A C3A 118.78(19) . 3_676 ?
C1A C2A C3A 123.4(2) . . ?
C1A C2A H2AA 118.3 . . ?
C3A C2A H2AA 118.3 . . ?
N2A C3A C2A 120.1(2) . . ?
N2A C3A C1A 122.27(19) . 3_676 ?
C2A C3A C1A 117.6(2) . 3_676 ?
C3A N2A C6A 120.11(19) . . ?
C3A N2A C7A 123.12(19) . . ?
C6A N2A C7A 112.64(19) . . ?
N2A C6A H6AA 109.5 . . ?
N2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
N2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N2A C7A H7AA 109.5 . . ?
N2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C201 B201 C217 106.25(16) . . ?
C201 B201 C225 111.07(16) . . ?
C217 B201 C225 114.38(17) . . ?
C201 B201 C209 114.19(17) . . ?
C217 B201 C209 107.83(16) . . ?
C225 B201 C209 103.30(16) . . ?
C202 C201 C208 115.49(19) . . ?
C202 C201 B201 122.77(17) . . ?
C208 C201 B201 121.68(18) . . ?
C203 C202 C201 122.12(19) . . ?
C203 C202 H20A 118.9 . . ?
C201 C202 H20A 118.9 . . ?
C205 C203 C202 121.5(2) . . ?
C205 C203 C204 120.9(2) . . ?
C202 C203 C204 117.6(2) . . ?
F202 C204 F201 106.4(2) . . ?
F202 C204 F203 105.14(19) . . ?
F201 C204 F203 106.4(2) . . ?
F202 C204 C203 113.4(2) . . ?
F201 C204 C203 112.3(2) . . ?
F203 C204 C203 112.60(19) . . ?
C203 C205 C206 117.6(2) . . ?
C203 C205 H20B 121.2 . . ?
C206 C205 H20B 121.2 . . ?
C205 C206 C208 121.0(2) . . ?
C205 C206 C207 121.6(2) . . ?
C208 C206 C207 117.4(2) . . ?
F204 C207 F205 106.78(19) . . ?
F204 C207 F206 106.67(19) . . ?
F205 C207 F206 105.6(2) . . ?
F204 C207 C206 113.1(2) . . ?
F205 C207 C206 112.10(19) . . ?
F206 C207 C206 112.13(18) . . ?
C206 C208 C201 122.3(2) . . ?
C206 C208 H20C 118.9 . . ?
C201 C208 H20C 118.9 . . ?
C216 C209 C210 115.44(19) . . ?
C216 C209 B201 128.32(18) . . ?
C210 C209 B201 116.24(18) . . ?
C211 C210 C209 123.24(19) . . ?
C211 C210 H21A 118.4 . . ?
C209 C210 H21A 118.4 . . ?
C210 C211 C213 120.48(19) . . ?
C210 C211 C212 119.13(19) . . ?
C213 C211 C212 120.33(19) . . ?
F207 C212 F209 106.08(17) . . ?
F207 C212 F208 106.21(18) . . ?
F209 C212 F208 106.60(17) . . ?
F207 C212 C211 112.92(17) . . ?
F209 C212 C211 112.67(18) . . ?
F208 C212 C211 111.87(17) . . ?
C214 C213 C211 117.75(19) . . ?
C214 C213 H21B 121.1 . . ?
C211 C213 H21B 121.1 . . ?
C213 C214 C216 121.19(19) . . ?
C213 C214 C215 120.29(19) . . ?
C216 C214 C215 118.49(19) . . ?
F210 C215 F211 105.87(17) . . ?
F210 C215 F212 106.17(17) . . ?
F211 C215 F212 105.85(17) . . ?
F210 C215 C214 113.46(18) . . ?
F211 C215 C214 112.05(17) . . ?
F212 C215 C214 112.84(17) . . ?
C209 C216 C214 121.84(19) . . ?
C209 C216 H21C 119.1 . . ?
C214 C216 H21C 119.1 . . ?
C218 C217 C224 115.29(18) . . ?
C218 C217 B201 121.70(18) . . ?
C224 C217 B201 122.84(17) . . ?
C219 C218 C217 122.63(19) . . ?
C219 C218 H21D 118.7 . . ?
C217 C218 H21D 118.7 . . ?
C221 C219 C218 120.98(19) . . ?
C221 C219 C220 119.96(19) . . ?
C218 C219 C220 119.06(19) . . ?
F214 C220 F213 106.47(19) . . ?
F214 C220 F215 106.53(19) . . ?
F213 C220 F215 105.47(19) . . ?
F214 C220 C219 113.30(19) . . ?
F213 C220 C219 112.61(19) . . ?
F215 C220 C219 111.91(18) . . ?
C219 C221 C222 117.80(19) . . ?
C219 C221 H22A 121.1 . . ?
C222 C221 H22A 121.1 . . ?
C221 C222 C224 120.87(19) . . ?
C221 C222 C223 119.07(19) . . ?
C224 C222 C223 120.04(19) . . ?
F16 C223 F218 81.5(9) . . ?
F16 C223 F18 109.2(7) . . ?
F218 C223 F18 119.0(8) . . ?
F16 C223 F216 117.4(8) . . ?
F218 C223 F216 109.0(8) . . ?
F18 C223 F216 12.9(11) . . ?
F16 C223 F217 23.6(11) . . ?
F218 C223 F217 104.6(5) . . ?
F18 C223 F217 93.5(7) . . ?
F216 C223 F217 104.6(7) . . ?
F16 C223 F17 105.0(5) . . ?
F218 C223 F17 25.5(8) . . ?
F18 C223 F17 101.4(7) . . ?
F216 C223 F17 89.4(9) . . ?
F217 C223 F17 126.7(8) . . ?
F16 C223 C222 116.7(4) . . ?
F218 C223 C222 113.7(5) . . ?
F18 C223 C222 113.1(6) . . ?
F216 C223 C222 114.0(6) . . ?
F217 C223 C222 110.2(4) . . ?
F17 C223 C222 110.0(5) . . ?
C222 C224 C217 122.35(19) . . ?
C222 C224 H22B 118.8 . . ?
C217 C224 H22B 118.8 . . ?
C226 C225 C232 115.76(18) . . ?
C226 C225 B201 124.91(18) . . ?
C232 C225 B201 118.91(17) . . ?
C225 C226 C227 122.07(19) . . ?
C225 C226 H22C 119.0 . . ?
C227 C226 H22C 119.0 . . ?
C229 C227 C226 121.0(2) . . ?
C229 C227 C228 120.58(19) . . ?
C226 C227 C228 118.4(2) . . ?
F220 C228 F219 106.9(2) . . ?
F220 C228 F221 106.13(19) . . ?
F219 C228 F221 105.1(2) . . ?
F220 C228 C227 113.6(2) . . ?
F219 C228 C227 112.80(19) . . ?
F221 C228 C227 111.8(2) . . ?
C227 C229 C230 117.91(19) . . ?
C227 C229 H22D 121.0 . . ?
C230 C229 H22D 121.0 . . ?
C232 C230 C229 120.9(2) . . ?
C232 C230 C231 119.6(2) . . ?
C229 C230 C231 119.45(19) . . ?
F24 C231 F22 113.4(9) . . ?
F24 C231 F224 115.4(8) . . ?
F22 C231 F224 80.9(10) . . ?
F24 C231 F222 11.8(9) . . ?
F22 C231 F222 121.9(10) . . ?
F224 C231 F222 107.1(6) . . ?
F24 C231 F23 102.7(8) . . ?
F22 C231 F23 99.6(9) . . ?
F224 C231 F23 19.5(10) . . ?
F222 C231 F23 92.6(8) . . ?
F24 C231 F223 91.0(7) . . ?
F22 C231 F223 30.0(11) . . ?
F224 C231 F223 108.7(6) . . ?
F222 C231 F223 101.9(4) . . ?
F23 C231 F223 125.6(7) . . ?
F24 C231 C230 114.6(6) . . ?
F22 C231 C230 114.4(6) . . ?
F224 C231 C230 113.8(5) . . ?
F222 C231 C230 113.7(3) . . ?
F23 C231 C230 110.3(6) . . ?
F223 C231 C230 110.8(4) . . ?
C230 C232 C225 122.3(2) . . ?
C230 C232 H23A 118.8 . . ?
C225 C232 H23A 118.8 . . ?
C125 B101 C109 111.86(16) . . ?
C125 B101 C101 112.43(16) . . ?
C109 B101 C101 105.05(16) . . ?
C125 B101 C117 104.27(16) . . ?
C109 B101 C117 111.78(16) . . ?
C101 B101 C117 111.65(16) . . ?
C108 C101 C102 115.76(18) . . ?
C108 C101 B101 123.82(17) . . ?
C102 C101 B101 120.36(17) . . ?
C103 C102 C101 122.24(19) . . ?
C103 C102 H10A 118.9 . . ?
C101 C102 H10A 118.9 . . ?
C105 C103 C102 120.87(19) . . ?
C105 C103 C104 120.47(19) . . ?
C102 C103 C104 118.63(19) . . ?
F101 C104 F102 107.43(19) . . ?
F101 C104 F103 105.87(18) . . ?
F102 C104 F103 105.28(19) . . ?
F101 C104 C103 113.67(19) . . ?
F102 C104 C103 111.91(18) . . ?
F103 C104 C103 112.13(18) . . ?
C103 C105 C106 117.97(19) . . ?
C103 C105 H10B 121.0 . . ?
C106 C105 H10B 121.0 . . ?
C108 C106 C105 121.07(19) . . ?
C108 C106 C107 121.05(19) . . ?
C105 C106 C107 117.77(18) . . ?
F105 C107 F104 107.0(2) . . ?
F105 C107 F106 105.54(18) . . ?
F104 C107 F106 106.13(19) . . ?
F105 C107 C106 112.11(19) . . ?
F104 C107 C106 113.24(18) . . ?
F106 C107 C106 112.32(19) . . ?
C106 C108 C101 121.96(19) . . ?
C106 C108 H10C 119.0 . . ?
C101 C108 H10C 119.0 . . ?
C116 C109 C110 115.70(18) . . ?
C116 C109 B101 123.96(18) . . ?
C110 C109 B101 120.09(17) . . ?
C111 C110 C109 122.26(19) . . ?
C111 C110 H11A 118.9 . . ?
C109 C110 H11A 118.9 . . ?
C110 C111 C113 120.8(2) . . ?
C110 C111 C112 120.72(19) . . ?
C113 C111 C112 118.51(19) . . ?
F108 C112 F107 105.70(19) . . ?
F108 C112 F109 106.9(2) . . ?
F107 C112 F109 105.50(19) . . ?
F108 C112 C111 113.62(18) . . ?
F107 C112 C111 112.1(2) . . ?
F109 C112 C111 112.36(18) . . ?
C114 C113 C111 117.88(19) . . ?
C114 C113 H11B 121.1 . . ?
C111 C113 H11B 121.1 . . ?
C113 C114 C116 121.40(19) . . ?
C113 C114 C115 119.9(2) . . ?
C116 C114 C115 118.6(2) . . ?
F111 C115 F112 105.6(2) . . ?
F111 C115 F110 108.6(2) . . ?
F112 C115 F110 102.8(2) . . ?
F111 C115 C114 114.1(2) . . ?
F112 C115 C114 113.06(19) . . ?
F110 C115 C114 111.87(19) . . ?
C114 C116 C109 122.0(2) . . ?
C114 C116 H11C 119.0 . . ?
C109 C116 H11C 119.0 . . ?
C124 C117 C118 115.31(19) . . ?
C124 C117 B101 124.06(17) . . ?
C118 C117 B101 120.50(18) . . ?
C119 C118 C117 122.45(19) . . ?
C119 C118 H11D 118.8 . . ?
C117 C118 H11D 118.8 . . ?
C118 C119 C121 120.96(19) . . ?
C118 C119 C120 119.81(19) . . ?
C121 C119 C120 119.23(19) . . ?
F114 C120 F113 108.1(2) . . ?
F114 C120 F115 104.75(19) . . ?
F113 C120 F115 105.4(2) . . ?
F114 C120 C119 113.05(19) . . ?
F113 C120 C119 112.5(2) . . ?
F115 C120 C119 112.4(2) . . ?
C122 C121 C119 117.56(19) . . ?
C122 C121 H12A 121.2 . . ?
C119 C121 H12A 121.2 . . ?
C121 C122 C124 121.38(19) . . ?
C121 C122 C123 120.43(19) . . ?
C124 C122 C123 118.15(19) . . ?
F116 C123 F118 107.10(18) . . ?
F116 C123 F117 106.18(18) . . ?
F118 C123 F117 105.05(18) . . ?
F116 C123 C122 113.78(19) . . ?
F118 C123 C122 112.50(18) . . ?
F117 C123 C122 111.63(18) . . ?
C122 C124 C117 122.30(19) . . ?
C122 C124 H12B 118.9 . . ?
C117 C124 H12B 118.9 . . ?
C132 C125 C126 115.46(18) . . ?
C132 C125 B101 121.20(17) . . ?
C126 C125 B101 123.07(17) . . ?
C127 C126 C125 122.35(18) . . ?
C127 C126 H12C 118.8 . . ?
C125 C126 H12C 118.8 . . ?
C129 C127 C126 121.01(18) . . ?
C129 C127 C128 119.17(18) . . ?
C126 C127 C128 119.78(18) . . ?
F120 C128 F121 106.33(17) . . ?
F120 C128 F119 106.43(19) . . ?
F121 C128 F119 106.16(17) . . ?
F120 C128 C127 112.71(17) . . ?
F121 C128 C127 112.85(18) . . ?
F119 C128 C127 111.86(17) . . ?
C127 C129 C130 117.87(19) . . ?
C127 C129 H12D 121.1 . . ?
C130 C129 H12D 121.1 . . ?
C129 C130 C132 120.87(18) . . ?
C129 C130 C131 120.70(18) . . ?
C132 C130 C131 118.39(18) . . ?
F122 C131 F123 106.35(17) . . ?
F122 C131 F124 106.41(17) . . ?
F123 C131 F124 106.33(17) . . ?
F122 C131 C130 112.14(17) . . ?
F123 C131 C130 112.62(17) . . ?
F124 C131 C130 112.52(17) . . ?
C130 C132 C125 122.41(18) . . ?
C130 C132 H13A 118.8 . . ?
C125 C132 H13A 118.8 . . ?
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
C6C N2C 1.454(3) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C N2C 1.463(3) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
N2C C3C 1.367(3) . ?
C3C C2C 1.401(3) . ?
C3C C1C 1.447(3) 3_766 ?
C2C C1C 1.384(3) . ?
C2C H2CA 0.9500 . ?
C1C N1C 1.384(3) . ?
C1C C3C 1.447(3) 3_766 ?
N1C C5C 1.460(3) . ?
N1C C4C 1.461(3) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5B N1B 1.460(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C4B N1B 1.462(3) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
N1B C1B 1.390(3) . ?
C1B C2B 1.386(3) . ?
C1B C3B 1.453(3) 3_675 ?
C2B C3B 1.395(3) . ?
C2B H2BA 0.9500 . ?
C3B N2B 1.366(3) . ?
C3B C1B 1.453(3) 3_675 ?
N2B C7B 1.460(3) . ?
N2B C6B 1.461(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C5D N1D 1.460(3) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C4D N1D 1.464(3) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
N1D C1D 1.385(3) . ?
C1D C2D 1.386(3) . ?
C1D C3D 1.450(3) 3_556 ?
C2D C3D 1.391(3) . ?
C2D H2DA 0.9500 . ?
C3D N2D 1.376(3) . ?
C3D C1D 1.450(3) 3_556 ?
N2D C6D 1.454(3) . ?
N2D C7D 1.463(3) . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C5A N1A 1.462(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4A N1A 1.463(3) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
N1A C1A 1.383(3) . ?
C1A C2A 1.385(3) . ?
C1A C3A 1.445(3) 3_676 ?
C2A C3A 1.402(3) . ?
C2A H2AA 0.9500 . ?
C3A N2A 1.369(3) . ?
C3A C1A 1.446(3) 3_676 ?
N2A C6A 1.457(3) . ?
N2A C7A 1.466(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
B201 C201 1.633(3) . ?
B201 C217 1.633(3) . ?
B201 C225 1.641(3) . ?
B201 C209 1.644(3) . ?
C201 C202 1.399(3) . ?
C201 C208 1.400(3) . ?
C202 C203 1.392(3) . ?
C202 H20A 0.9500 . ?
C203 C205 1.383(3) . ?
C203 C204 1.495(3) . ?
C204 F202 1.327(3) . ?
C204 F201 1.328(3) . ?
C204 F203 1.337(3) . ?
C205 C206 1.384(3) . ?
C205 H20B 0.9500 . ?
C206 C208 1.397(3) . ?
C206 C207 1.498(3) . ?
C207 F204 1.336(3) . ?
C207 F205 1.338(3) . ?
C207 F206 1.339(3) . ?
C208 H20C 0.9500 . ?
C209 C216 1.395(3) . ?
C209 C210 1.401(3) . ?
C210 C211 1.375(3) . ?
C210 H21A 0.9500 . ?
C211 C213 1.396(3) . ?
C211 C212 1.494(3) . ?
C212 F207 1.341(3) . ?
C212 F209 1.342(2) . ?
C212 F208 1.343(2) . ?
C213 C214 1.381(3) . ?
C213 H21B 0.9500 . ?
C214 C216 1.400(3) . ?
C214 C215 1.494(3) . ?
C215 F210 1.337(3) . ?
C215 F211 1.344(2) . ?
C215 F212 1.348(2) . ?
C216 H21C 0.9500 . ?
C217 C218 1.399(3) . ?
C217 C224 1.405(3) . ?
C218 C219 1.387(3) . ?
C218 H21D 0.9500 . ?
C219 C221 1.386(3) . ?
C219 C220 1.498(3) . ?
C220 F214 1.328(3) . ?
C220 F213 1.338(3) . ?
C220 F215 1.340(3) . ?
C221 C222 1.389(3) . ?
C221 H22A 0.9500 . ?
C222 C224 1.390(3) . ?
C222 C223 1.497(3) . ?
C223 F16 1.291(7) . ?
C223 F218 1.299(7) . ?
C223 F18 1.303(7) . ?
C223 F216 1.306(7) . ?
C223 F217 1.350(6) . ?
C223 F17 1.358(9) . ?
C224 H22B 0.9500 . ?
C225 C226 1.391(3) . ?
C225 C232 1.404(3) . ?
C226 C227 1.398(3) . ?
C226 H22C 0.9500 . ?
C227 C229 1.381(3) . ?
C227 C228 1.488(3) . ?
C228 F220 1.334(3) . ?
C228 F219 1.339(3) . ?
C228 F221 1.348(3) . ?
C229 C230 1.388(3) . ?
C229 H22D 0.9500 . ?
C230 C232 1.385(3) . ?
C230 C231 1.497(3) . ?
C231 F24 1.281(9) . ?
C231 F22 1.289(8) . ?
C231 F224 1.293(7) . ?
C231 F222 1.335(5) . ?
C231 F23 1.359(8) . ?
C231 F223 1.359(5) . ?
C232 H23A 0.9500 . ?
B101 C125 1.636(3) . ?
B101 C109 1.637(3) . ?
B101 C101 1.641(3) . ?
B101 C117 1.642(3) . ?
C101 C108 1.400(3) . ?
C101 C102 1.401(3) . ?
C102 C103 1.386(3) . ?
C102 H10A 0.9500 . ?
C103 C105 1.381(3) . ?
C103 C104 1.493(3) . ?
C104 F101 1.324(3) . ?
C104 F102 1.337(3) . ?
C104 F103 1.345(3) . ?
C105 C106 1.389(3) . ?
C105 H10B 0.9500 . ?
C106 C108 1.385(3) . ?
C106 C107 1.496(3) . ?
C107 F105 1.336(3) . ?
C107 F104 1.338(3) . ?
C107 F106 1.341(3) . ?
C108 H10C 0.9500 . ?
C109 C116 1.399(3) . ?
C109 C110 1.405(3) . ?
C110 C111 1.387(3) . ?
C110 H11A 0.9500 . ?
C111 C113 1.392(3) . ?
C111 C112 1.494(3) . ?
C112 F108 1.330(3) . ?
C112 F107 1.339(3) . ?
C112 F109 1.340(3) . ?
C113 C114 1.378(3) . ?
C113 H11B 0.9500 . ?
C114 C116 1.391(3) . ?
C114 C115 1.499(3) . ?
C115 F111 1.311(3) . ?
C115 F112 1.335(3) . ?
C115 F110 1.339(3) . ?
C116 H11C 0.9500 . ?
C117 C124 1.398(3) . ?
C117 C118 1.404(3) . ?
C118 C119 1.387(3) . ?
C118 H11D 0.9500 . ?
C119 C121 1.390(3) . ?
C119 C120 1.499(3) . ?
C120 F114 1.323(3) . ?
C120 F113 1.325(3) . ?
C120 F115 1.340(3) . ?
C121 C122 1.380(3) . ?
C121 H12A 0.9500 . ?
C122 C124 1.390(3) . ?
C122 C123 1.490(3) . ?
C123 F116 1.332(3) . ?
C123 F118 1.342(2) . ?
C123 F117 1.352(3) . ?
C124 H12B 0.9500 . ?
C125 C132 1.401(3) . ?
C125 C126 1.405(3) . ?
C126 C127 1.388(3) . ?
C126 H12C 0.9500 . ?
C127 C129 1.388(3) . ?
C127 C128 1.497(3) . ?
C128 F120 1.333(2) . ?
C128 F121 1.334(3) . ?
C128 F119 1.344(3) . ?
C129 C130 1.389(3) . ?
C129 H12D 0.9500 . ?
C130 C132 1.391(3) . ?
C130 C131 1.500(3) . ?
C131 F122 1.334(3) . ?
C131 F123 1.343(3) . ?
C131 F124 1.345(2) . ?
C132 H13A 0.9500 . ?
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
C6C N2C C3C C2C 15.9(3) . . . . ?
C7C N2C C3C C2C -140.6(2) . . . . ?
C6C N2C C3C C1C -166.0(2) . . . 3_766 ?
C7C N2C C3C C1C 37.5(3) . . . 3_766 ?
N2C C3C C2C C1C 171.6(2) . . . . ?
C1C C3C C2C C1C -6.7(4) 3_766 . . . ?
C3C C2C C1C N1C -171.5(2) . . . . ?
C3C C2C C1C C3C 6.7(4) . . . 3_766 ?
C2C C1C N1C C5C -15.5(4) . . . . ?
C3C C1C N1C C5C 166.3(2) 3_766 . . . ?
C2C C1C N1C C4C 125.9(3) . . . . ?
C3C C1C N1C C4C -52.3(3) 3_766 . . . ?
C5B N1B C1B C2B 16.6(3) . . . . ?
C4B N1B C1B C2B -125.0(2) . . . . ?
C5B N1B C1B C3B -165.4(2) . . . 3_675 ?
C4B N1B C1B C3B 53.0(3) . . . 3_675 ?
N1B C1B C2B C3B 172.19(19) . . . . ?
C3B C1B C2B C3B -5.9(3) 3_675 . . . ?
C1B C2B C3B N2B -171.9(2) . . . . ?
C1B C2B C3B C1B 5.8(3) . . . 3_675 ?
C2B C3B N2B C7B 137.2(2) . . . . ?
C1B C3B N2B C7B -40.5(3) 3_675 . . . ?
C2B C3B N2B C6B -15.1(3) . . . . ?
C1B C3B N2B C6B 167.27(19) 3_675 . . . ?
C5D N1D C1D C2D -15.6(3) . . . . ?
C4D N1D C1D C2D 129.1(2) . . . . ?
C5D N1D C1D C3D 165.6(2) . . . 3_556 ?
C4D N1D C1D C3D -49.6(3) . . . 3_556 ?
N1D C1D C2D C3D -172.0(2) . . . . ?
C3D C1D C2D C3D 6.8(4) 3_556 . . . ?
C1D C2D C3D N2D 171.0(2) . . . . ?
C1D C2D C3D C1D -6.8(3) . . . 3_556 ?
C2D C3D N2D C6D 13.4(3) . . . . ?
C1D C3D N2D C6D -168.8(2) 3_556 . . . ?
C2D C3D N2D C7D -136.1(2) . . . . ?
C1D C3D N2D C7D 41.6(3) 3_556 . . . ?
C5A N1A C1A C2A -20.0(3) . . . . ?
C4A N1A C1A C2A 125.3(2) . . . . ?
C5A N1A C1A C3A 161.7(2) . . . 3_676 ?
C4A N1A C1A C3A -53.0(3) . . . 3_676 ?
N1A C1A C2A C3A -172.7(2) . . . . ?
C3A C1A C2A C3A 5.6(4) 3_676 . . . ?
C1A C2A C3A N2A 172.5(2) . . . . ?
C1A C2A C3A C1A -5.6(4) . . . 3_676 ?
C2A C3A N2A C6A 15.9(3) . . . . ?
C1A C3A N2A C6A -166.2(2) 3_676 . . . ?
C2A C3A N2A C7A -139.6(2) . . . . ?
C1A C3A N2A C7A 38.4(3) 3_676 . . . ?
C217 B201 C201 C202 -105.5(2) . . . . ?
C225 B201 C201 C202 19.5(3) . . . . ?
C209 B201 C201 C202 135.79(19) . . . . ?
C217 B201 C201 C208 71.8(2) . . . . ?
C225 B201 C201 C208 -163.27(18) . . . . ?
C209 B201 C201 C208 -46.9(3) . . . . ?
C208 C201 C202 C203 2.5(3) . . . . ?
B201 C201 C202 C203 179.96(19) . . . . ?
C201 C202 C203 C205 0.4(3) . . . . ?
C201 C202 C203 C204 179.0(2) . . . . ?
C205 C203 C204 F202 -7.6(3) . . . . ?
C202 C203 C204 F202 173.7(2) . . . . ?
C205 C203 C204 F201 113.0(3) . . . . ?
C202 C203 C204 F201 -65.7(3) . . . . ?
C205 C203 C204 F203 -126.9(2) . . . . ?
C202 C203 C204 F203 54.4(3) . . . . ?
C202 C203 C205 C206 -1.8(3) . . . . ?
C204 C203 C205 C206 179.5(2) . . . . ?
C203 C205 C206 C208 0.3(3) . . . . ?
C203 C205 C206 C207 178.1(2) . . . . ?
C205 C206 C207 F204 6.1(3) . . . . ?
C208 C206 C207 F204 -176.0(2) . . . . ?
C205 C206 C207 F205 126.9(2) . . . . ?
C208 C206 C207 F205 -55.2(3) . . . . ?
C205 C206 C207 F206 -114.6(2) . . . . ?
C208 C206 C207 F206 63.3(3) . . . . ?
C205 C206 C208 C201 2.8(3) . . . . ?
C207 C206 C208 C201 -175.13(19) . . . . ?
C202 C201 C208 C206 -4.1(3) . . . . ?
B201 C201 C208 C206 178.47(19) . . . . ?
C201 B201 C209 C216 1.9(3) . . . . ?
C217 B201 C209 C216 -115.9(2) . . . . ?
C225 B201 C209 C216 122.7(2) . . . . ?
C201 B201 C209 C210 -178.22(17) . . . . ?
C217 B201 C209 C210 64.0(2) . . . . ?
C225 B201 C209 C210 -57.5(2) . . . . ?
C216 C209 C210 C211 -0.2(3) . . . . ?
B201 C209 C210 C211 179.91(18) . . . . ?
C209 C210 C211 C213 1.6(3) . . . . ?
C209 C210 C211 C212 178.72(18) . . . . ?
C210 C211 C212 F207 -91.6(2) . . . . ?
C213 C211 C212 F207 85.5(2) . . . . ?
C210 C211 C212 F209 148.20(18) . . . . ?
C213 C211 C212 F209 -34.7(3) . . . . ?
C210 C211 C212 F208 28.1(3) . . . . ?
C213 C211 C212 F208 -154.73(18) . . . . ?
C210 C211 C213 C214 -0.8(3) . . . . ?
C212 C211 C213 C214 -177.87(18) . . . . ?
C211 C213 C214 C216 -1.4(3) . . . . ?
C211 C213 C214 C215 176.65(18) . . . . ?
C213 C214 C215 F210 -14.6(3) . . . . ?
C216 C214 C215 F210 163.51(18) . . . . ?
C213 C214 C215 F211 -134.4(2) . . . . ?
C216 C214 C215 F211 43.7(3) . . . . ?
C213 C214 C215 F212 106.3(2) . . . . ?
C216 C214 C215 F212 -75.7(2) . . . . ?
C210 C209 C216 C214 -1.9(3) . . . . ?
B201 C209 C216 C214 177.92(18) . . . . ?
C213 C214 C216 C209 2.8(3) . . . . ?
C215 C214 C216 C209 -175.25(18) . . . . ?
C201 B201 C217 C218 -93.7(2) . . . . ?
C225 B201 C217 C218 143.37(19) . . . . ?
C209 B201 C217 C218 29.1(2) . . . . ?
C201 B201 C217 C224 81.2(2) . . . . ?
C225 B201 C217 C224 -41.7(3) . . . . ?
C209 B201 C217 C224 -155.94(18) . . . . ?
C224 C217 C218 C219 -0.9(3) . . . . ?
B201 C217 C218 C219 174.41(19) . . . . ?
C217 C218 C219 C221 2.6(3) . . . . ?
C217 C218 C219 C220 -178.27(19) . . . . ?
C221 C219 C220 F214 -11.7(3) . . . . ?
C218 C219 C220 F214 169.1(2) . . . . ?
C221 C219 C220 F213 109.2(2) . . . . ?
C218 C219 C220 F213 -70.0(3) . . . . ?
C221 C219 C220 F215 -132.2(2) . . . . ?
C218 C219 C220 F215 48.6(3) . . . . ?
C218 C219 C221 C222 -1.4(3) . . . . ?
C220 C219 C221 C222 179.41(19) . . . . ?
C219 C221 C222 C224 -1.2(3) . . . . ?
C219 C221 C222 C223 176.98(19) . . . . ?
C221 C222 C223 F16 16.1(14) . . . . ?
C224 C222 C223 F16 -165.6(14) . . . . ?
C221 C222 C223 F218 -76.1(7) . . . . ?
C224 C222 C223 F218 102.1(7) . . . . ?
C221 C222 C223 F18 144.1(8) . . . . ?
C224 C222 C223 F18 -37.7(9) . . . . ?
C221 C222 C223 F216 158.1(7) . . . . ?
C224 C222 C223 F216 -23.7(8) . . . . ?
C221 C222 C223 F217 40.9(5) . . . . ?
C224 C222 C223 F217 -140.8(5) . . . . ?
C221 C222 C223 F17 -103.3(11) . . . . ?
C224 C222 C223 F17 74.9(11) . . . . ?
C221 C222 C224 C217 2.9(3) . . . . ?
C223 C222 C224 C217 -175.26(19) . . . . ?
C218 C217 C224 C222 -1.8(3) . . . . ?
B201 C217 C224 C222 -177.07(19) . . . . ?
C201 B201 C225 C226 -137.8(2) . . . . ?
C217 B201 C225 C226 -17.5(3) . . . . ?
C209 B201 C225 C226 99.4(2) . . . . ?
C201 B201 C225 C232 50.0(2) . . . . ?
C217 B201 C225 C232 170.25(18) . . . . ?
C209 B201 C225 C232 -72.8(2) . . . . ?
C232 C225 C226 C227 -0.4(3) . . . . ?
B201 C225 C226 C227 -172.82(19) . . . . ?
C225 C226 C227 C229 -0.8(3) . . . . ?
C225 C226 C227 C228 178.7(2) . . . . ?
C229 C227 C228 F220 -8.7(3) . . . . ?
C226 C227 C228 F220 171.8(2) . . . . ?
C229 C227 C228 F219 -130.5(2) . . . . ?
C226 C227 C228 F219 50.0(3) . . . . ?
C229 C227 C228 F221 111.3(2) . . . . ?
C226 C227 C228 F221 -68.1(3) . . . . ?
C226 C227 C229 C230 1.1(3) . . . . ?
C228 C227 C229 C230 -178.4(2) . . . . ?
C227 C229 C230 C232 -0.2(3) . . . . ?
C227 C229 C230 C231 -178.1(2) . . . . ?
C232 C230 C231 F24 34.9(9) . . . . ?
C229 C230 C231 F24 -147.1(9) . . . . ?
C232 C230 C231 F22 168.4(14) . . . . ?
C229 C230 C231 F22 -13.7(14) . . . . ?
C232 C230 C231 F224 -101.0(7) . . . . ?
C229 C230 C231 F224 77.0(7) . . . . ?
C232 C230 C231 F222 22.0(4) . . . . ?
C229 C230 C231 F222 -160.0(3) . . . . ?
C232 C230 C231 F23 -80.3(8) . . . . ?
C229 C230 C231 F23 97.6(8) . . . . ?
C232 C230 C231 F223 136.1(4) . . . . ?
C229 C230 C231 F223 -45.9(5) . . . . ?
C229 C230 C232 C225 -1.0(3) . . . . ?
C231 C230 C232 C225 176.9(2) . . . . ?
C226 C225 C232 C230 1.3(3) . . . . ?
B201 C225 C232 C230 174.19(19) . . . . ?
C125 B101 C101 C108 -19.0(3) . . . . ?
C109 B101 C101 C108 102.8(2) . . . . ?
C117 B101 C101 C108 -135.83(19) . . . . ?
C125 B101 C101 C102 163.84(18) . . . . ?
C109 B101 C101 C102 -74.3(2) . . . . ?
C117 B101 C101 C102 47.1(2) . . . . ?
C108 C101 C102 C103 4.1(3) . . . . ?
B101 C101 C102 C103 -178.59(19) . . . . ?
C101 C102 C103 C105 -2.3(3) . . . . ?
C101 C102 C103 C104 175.66(19) . . . . ?
C105 C103 C104 F101 -1.7(3) . . . . ?
C102 C103 C104 F101 -179.7(2) . . . . ?
C105 C103 C104 F102 120.2(2) . . . . ?
C102 C103 C104 F102 -57.8(3) . . . . ?
C105 C103 C104 F103 -121.7(2) . . . . ?
C102 C103 C104 F103 60.3(3) . . . . ?
C102 C103 C105 C106 -1.1(3) . . . . ?
C104 C103 C105 C106 -179.0(2) . . . . ?
C103 C105 C106 C108 2.6(3) . . . . ?
C103 C105 C106 C107 178.9(2) . . . . ?
C108 C106 C107 F105 108.3(2) . . . . ?
C105 C106 C107 F105 -68.0(3) . . . . ?
C108 C106 C107 F104 -12.8(3) . . . . ?
C105 C106 C107 F104 170.9(2) . . . . ?
C108 C106 C107 F106 -133.0(2) . . . . ?
C105 C106 C107 F106 50.7(3) . . . . ?
C105 C106 C108 C101 -0.7(3) . . . . ?
C107 C106 C108 C101 -176.8(2) . . . . ?
C102 C101 C108 C106 -2.6(3) . . . . ?
B101 C101 C108 C106 -179.84(19) . . . . ?
C125 B101 C109 C116 -137.24(19) . . . . ?
C101 B101 C109 C116 100.5(2) . . . . ?
C117 B101 C109 C116 -20.7(3) . . . . ?
C125 B101 C109 C110 48.8(2) . . . . ?
C101 B101 C109 C110 -73.5(2) . . . . ?
C117 B101 C109 C110 165.26(17) . . . . ?
C116 C109 C110 C111 2.3(3) . . . . ?
B101 C109 C110 C111 176.80(18) . . . . ?
C109 C110 C111 C113 -1.5(3) . . . . ?
C109 C110 C111 C112 -179.83(19) . . . . ?
C110 C111 C112 F108 -7.7(3) . . . . ?
C113 C111 C112 F108 173.9(2) . . . . ?
C110 C111 C112 F107 112.0(2) . . . . ?
C113 C111 C112 F107 -66.3(3) . . . . ?
C110 C111 C112 F109 -129.3(2) . . . . ?
C113 C111 C112 F109 52.3(3) . . . . ?
C110 C111 C113 C114 -0.3(3) . . . . ?
C112 C111 C113 C114 178.0(2) . . . . ?
C111 C113 C114 C116 1.2(3) . . . . ?
C111 C113 C114 C115 -176.79(19) . . . . ?
C113 C114 C115 F111 -15.1(3) . . . . ?
C116 C114 C115 F111 166.8(2) . . . . ?
C113 C114 C115 F112 -135.8(2) . . . . ?
C116 C114 C115 F112 46.1(3) . . . . ?
C113 C114 C115 F110 108.6(3) . . . . ?
C116 C114 C115 F110 -69.4(3) . . . . ?
C113 C114 C116 C109 -0.3(3) . . . . ?
C115 C114 C116 C109 177.68(19) . . . . ?
C110 C109 C116 C114 -1.4(3) . . . . ?
B101 C109 C116 C114 -175.65(18) . . . . ?
C125 B101 C117 C124 -106.1(2) . . . . ?
C109 B101 C117 C124 132.86(19) . . . . ?
C101 B101 C117 C124 15.5(3) . . . . ?
C125 B101 C117 C118 69.5(2) . . . . ?
C109 B101 C117 C118 -51.5(2) . . . . ?
C101 B101 C117 C118 -168.87(18) . . . . ?
C124 C117 C118 C119 -1.4(3) . . . . ?
B101 C117 C118 C119 -177.37(19) . . . . ?
C117 C118 C119 C121 -0.5(3) . . . . ?
C117 C118 C119 C120 -179.5(2) . . . . ?
C118 C119 C120 F114 -33.4(3) . . . . ?
C121 C119 C120 F114 147.6(2) . . . . ?
C118 C119 C120 F113 -156.2(2) . . . . ?
C121 C119 C120 F113 24.8(3) . . . . ?
C118 C119 C120 F115 84.9(3) . . . . ?
C121 C119 C120 F115 -94.0(3) . . . . ?
C118 C119 C121 C122 1.7(3) . . . . ?
C120 C119 C121 C122 -179.4(2) . . . . ?
C119 C121 C122 C124 -0.8(3) . . . . ?
C119 C121 C122 C123 -178.53(19) . . . . ?
C121 C122 C123 F116 -11.1(3) . . . . ?
C124 C122 C123 F116 171.17(19) . . . . ?
C121 C122 C123 F118 -133.1(2) . . . . ?
C124 C122 C123 F118 49.1(3) . . . . ?
C121 C122 C123 F117 109.1(2) . . . . ?
C124 C122 C123 F117 -68.7(2) . . . . ?
C121 C122 C124 C117 -1.2(3) . . . . ?
C123 C122 C124 C117 176.58(19) . . . . ?
C118 C117 C124 C122 2.2(3) . . . . ?
B101 C117 C124 C122 178.04(19) . . . . ?
C109 B101 C125 C132 -163.28(17) . . . . ?
C101 B101 C125 C132 -45.4(3) . . . . ?
C117 B101 C125 C132 75.7(2) . . . . ?
C109 B101 C125 C126 23.0(3) . . . . ?
C101 B101 C125 C126 140.89(19) . . . . ?
C117 B101 C125 C126 -98.0(2) . . . . ?
C132 C125 C126 C127 0.6(3) . . . . ?
B101 C125 C126 C127 174.73(19) . . . . ?
C125 C126 C127 C129 0.6(3) . . . . ?
C125 C126 C127 C128 178.34(19) . . . . ?
C129 C127 C128 F120 -154.82(19) . . . . ?
C126 C127 C128 F120 27.4(3) . . . . ?
C129 C127 C128 F121 -34.3(3) . . . . ?
C126 C127 C128 F121 147.85(19) . . . . ?
C129 C127 C128 F119 85.3(2) . . . . ?
C126 C127 C128 F119 -92.5(2) . . . . ?
C126 C127 C129 C130 -0.7(3) . . . . ?
C128 C127 C129 C130 -178.48(19) . . . . ?
C127 C129 C130 C132 -0.4(3) . . . . ?
C127 C129 C130 C131 177.24(18) . . . . ?
C129 C130 C131 F122 -116.6(2) . . . . ?
C132 C130 C131 F122 61.1(2) . . . . ?
C129 C130 C131 F123 123.5(2) . . . . ?
C132 C130 C131 F123 -58.8(3) . . . . ?
C129 C130 C131 F124 3.3(3) . . . . ?
C132 C130 C131 F124 -178.97(18) . . . . ?
C129 C130 C132 C125 1.7(3) . . . . ?
C131 C130 C132 C125 -175.98(18) . . . . ?
C126 C125 C132 C130 -1.8(3) . . . . ?
B101 C125 C132 C130 -175.98(18) . . . . ?
