#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:14:05 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701537.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_7701537
loop_
_publ_author_name
'Sarkar, Samir Kumar'
'Siddiqui, Mujahuddin M.'
'Kundu, Subrata'
'Ghosh, Munmun'
'Kretsch, Johannes'
'Stollberg, Peter'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'Stückl, A Claudia'
'Schwederski, Brigitte'
'Kaim, Wolfgang'
'Ghorai, Sagar'
'Jemmis, Eluvathingal D.'
'Roesky, Herbert W.'
_publ_section_title
;
 Isolation of base stabilized fluoroborylene and its radical cation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8551
_journal_page_last               8555
_journal_paper_doi               10.1039/c9dt01899a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C40 H62 B F N2), 2(C24 B F20), C7 H8'
_chemical_formula_sum            'C135 H132 B4 F42 N4'
_chemical_formula_weight         2651.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-28 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.121(4)
_cell_length_b                   28.125(4)
_cell_length_c                   21.074(3)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1865
_cell_measurement_theta_min      2.412
_cell_volume                     12519(5)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         1.206
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.6024
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         11510
_refine_ls_number_restraints     1647
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0729
_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)+60.1140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8991
_reflns_number_total             11510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01899a2.cif
_cod_data_source_block           noli
_cod_original_cell_volume        12519(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701537
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
B1 B 0.26432(18) 0.31118(15) 0.2978(2) 0.0227(8) Uani 1 1 d . . . . .
C1S C 0.24323(16) 0.27854(13) 0.2190(2) 0.0256(8) Uani 1 1 d . . . . .
C2S C 0.19358(16) 0.24624(13) 0.1755(2) 0.0281(8) Uani 1 1 d . . . . .
F3 F 0.33177(10) 0.30819(9) 0.23474(14) 0.0410(6) Uani 1 1 d . . . . .
C3S C 0.18157(18) 0.21784(14) 0.1138(2) 0.0354(9) Uani 1 1 d . . . . .
F4 F 0.30873(13) 0.25526(11) 0.11358(16) 0.0599(8) Uani 1 1 d . . . . .
C4S C 0.2200(2) 0.22110(16) 0.0919(2) 0.0407(10) Uani 1 1 d . . . . .
F5 F 0.20903(14) 0.19329(10) 0.03202(16) 0.0610(8) Uani 1 1 d . . . . .
C5S C 0.2703(2) 0.25185(16) 0.1335(2) 0.0395(10) Uani 1 1 d . . . . .
F6 F 0.13292(12) 0.18701(10) 0.07477(16) 0.0549(7) Uani 1 1 d . . . . .
C6S C 0.28087(17) 0.27887(14) 0.1953(2) 0.0306(8) Uani 1 1 d . . . . .
F7 F 0.15337(10) 0.24018(8) 0.19229(13) 0.0347(5) Uani 1 1 d . . . . .
C7S C 0.20985(16) 0.31270(12) 0.3108(2) 0.0216(7) Uani 1 1 d . . . . .
F8 F 0.13467(9) 0.34039(7) 0.17473(12) 0.0305(5) Uani 1 1 d . . . . .
C8S C 0.14945(17) 0.33014(12) 0.2483(2) 0.0245(8) Uani 1 1 d . . . . .
F9 F 0.04587(10) 0.35562(8) 0.19006(13) 0.0349(5) Uani 1 1 d . . . . .
C9S C 0.10283(16) 0.33892(12) 0.2540(2) 0.0268(8) Uani 1 1 d . . . . .
F10 F 0.06945(10) 0.33739(8) 0.33452(14) 0.0389(6) Uani 1 1 d . . . . .
C10S C 0.11461(16) 0.32983(13) 0.3273(2) 0.0267(8) Uani 1 1 d . . . . .
F11 F 0.18553(10) 0.30353(8) 0.46315(13) 0.0365(5) Uani 1 1 d . . . . .
C11S C 0.17297(17) 0.31268(13) 0.3912(2) 0.0267(8) Uani 1 1 d . . . . .
F12 F 0.27474(9) 0.28906(7) 0.45043(12) 0.0278(5) Uani 1 1 d . . . . .
C12S C 0.21850(16) 0.30485(12) 0.3823(2) 0.0227(7) Uani 1 1 d . . . . .
F13 F 0.22811(11) 0.36791(9) 0.14750(13) 0.0426(6) Uani 1 1 d . . . . .
C13S C 0.27145(16) 0.36843(13) 0.2869(2) 0.0244(8) Uani 1 1 d . . . . .
F14 F 0.23061(13) 0.46113(9) 0.13884(17) 0.0569(7) Uani 1 1 d . . . . .
C14S C 0.25129(18) 0.39203(14) 0.2169(2) 0.0331(9) Uani 1 1 d . . . . .
F15 F 0.27677(13) 0.51667(8) 0.27173(19) 0.0577(8) Uani 1 1 d . . . . .
C15S C 0.25220(19) 0.44103(15) 0.2105(3) 0.0398(10) Uani 1 1 d . . . . .
F16 F 0.31823(12) 0.47489(8) 0.41450(17) 0.0505(7) Uani 1 1 d . . . . .
C16S C 0.2747(2) 0.46903(14) 0.2764(3) 0.0409(11) Uani 1 1 d . . . . .
F17 F 0.31405(10) 0.38085(7) 0.42458(13) 0.0321(5) Uani 1 1 d . . . . .
C17S C 0.29569(19) 0.44799(13) 0.3483(3) 0.0348(9) Uani 1 1 d . . . . .
F18 F 0.40088(9) 0.34851(7) 0.39872(13) 0.0305(5) Uani 1 1 d . . . . .
C18S C 0.29331(17) 0.39914(13) 0.3520(2) 0.0282(8) Uani 1 1 d . . . . .
F19 F 0.50317(10) 0.30276(9) 0.51968(15) 0.0477(6) Uani 1 1 d . . . . .
C19S C 0.33147(16) 0.28611(12) 0.3746(2) 0.0226(7) Uani 1 1 d . . . . .
F20 F 0.49534(11) 0.21420(9) 0.56379(15) 0.0480(6) Uani 1 1 d . . . . .
C20S C 0.33122(16) 0.23981(13) 0.3984(2) 0.0238(8) Uani 1 1 d . . . . .
F21 F 0.37971(10) 0.17029(7) 0.47854(13) 0.0339(5) Uani 1 1 d . . . . .
C21S C 0.38409(17) 0.21510(13) 0.4598(2) 0.0265(8) Uani 1 1 d . . . . .
F22 F 0.27521(9) 0.21665(7) 0.35898(12) 0.0293(5) Uani 1 1 d . . . . .
C22S C 0.44260(17) 0.23680(14) 0.5023(2) 0.0314(9) Uani 1 1 d . . . . .
C23S C 0.44612(17) 0.28181(14) 0.4799(2) 0.0304(8) Uani 1 1 d . . . . .
C24S C 0.39166(16) 0.30474(12) 0.4174(2) 0.0241(8) Uani 1 1 d . . . . .
F1 F 0.500000 0.45282(11) 0.750000 0.0513(10) Uani 1 2 d DS TU P . .
B2 B 0.500000 0.4042(2) 0.750000 0.0268(11) Uani 1 2 d DS TU P A .
C1 C 0.43486(16) 0.38356(12) 0.7156(2) 0.0247(7) Uani 1 1 d D U . . .
N1 N 0.38913(14) 0.41411(11) 0.7010(2) 0.0342(7) Uani 1 1 d D U . . .
C2 C 0.4020(2) 0.33699(18) 0.6719(3) 0.0275(11) Uani 0.745(5) 1 d D U P A 1
C3 C 0.3310(2) 0.34792(17) 0.6245(3) 0.0299(10) Uani 0.745(5) 1 d D U P A 1
H3A H 0.311013 0.356120 0.567294 0.036 Uiso 0.745(5) 1 calc R U P A 1
H3AB H 0.309221 0.319686 0.624488 0.036 Uiso 0.745(5) 1 calc R U P A 1
C4 C 0.3254(2) 0.3896(2) 0.6660(3) 0.0290(10) Uani 0.745(5) 1 d D U P A 1
C5 C 0.4235(3) 0.2966(2) 0.7340(4) 0.0293(14) Uani 0.745(5) 1 d D U P A 1
H5A H 0.401897 0.267001 0.704802 0.044 Uiso 0.745(5) 1 calc R U P A 1
H5B H 0.469359 0.292201 0.767266 0.044 Uiso 0.745(5) 1 calc R U P A 1
H5C H 0.412805 0.304853 0.769243 0.044 Uiso 0.745(5) 1 calc R U P A 1
C6 C 0.4130(3) 0.3236(2) 0.6111(3) 0.0295(13) Uani 0.745(5) 1 d D U P A 1
H6A H 0.391304 0.293658 0.584164 0.044 Uiso 0.745(5) 1 calc R U P A 1
H6B H 0.396241 0.348807 0.570115 0.044 Uiso 0.745(5) 1 calc R U P A 1
H6C H 0.458489 0.319933 0.640101 0.044 Uiso 0.745(5) 1 calc R U P A 1
C7 C 0.3210(2) 0.37515(18) 0.7322(3) 0.0326(11) Uani 0.745(5) 1 d D U P A 1
H7A H 0.356792 0.354506 0.771848 0.049 Uiso 0.745(5) 1 calc R U P A 1
H7B H 0.322098 0.403666 0.759750 0.049 Uiso 0.745(5) 1 calc R U P A 1
H7C H 0.281251 0.358013 0.707320 0.049 Uiso 0.745(5) 1 calc R U P A 1
C8 C 0.2701(2) 0.42157(19) 0.6044(4) 0.0377(13) Uani 0.745(5) 1 d D U P A 1
H8A H 0.267827 0.447922 0.632919 0.057 Uiso 0.745(5) 1 calc R U P A 1
H8B H 0.276007 0.434230 0.566272 0.057 Uiso 0.745(5) 1 calc R U P A 1
H8C H 0.230712 0.403196 0.574321 0.057 Uiso 0.745(5) 1 calc R U P A 1
C9 C 0.39991(16) 0.46063(12) 0.7400(2) 0.0247(7) Uani 1 1 d D U . . .
C10 C 0.42602(17) 0.46234(13) 0.8226(2) 0.0302(7) Uani 1 1 d D U . . .
C11 C 0.43052(18) 0.50667(13) 0.8551(2) 0.0327(8) Uani 1 1 d D U . . .
H11 H 0.447567 0.508737 0.910466 0.039 Uiso 1 1 calc R U . . .
C12 C 0.41096(18) 0.54781(13) 0.8093(2) 0.0338(8) Uani 1 1 d D U . . .
H12 H 0.413310 0.577585 0.832358 0.041 Uiso 1 1 calc R U . . .
C13 C 0.38788(18) 0.54493(13) 0.7293(2) 0.0323(8) Uani 1 1 d D U . . .
H13 H 0.375564 0.573291 0.698255 0.039 Uiso 1 1 calc R U . . .
C14 C 0.38222(17) 0.50187(13) 0.6933(2) 0.0286(7) Uani 1 1 d D U . . .
C15 C 0.36257(19) 0.50334(16) 0.6074(2) 0.0408(9) Uani 1 1 d D U . . .
H15 H 0.358753 0.469874 0.588751 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4140(2) 0.5284(2) 0.6097(3) 0.0602(13) Uani 1 1 d D U . . .
H16A H 0.402083 0.527937 0.555201 0.090 Uiso 1 1 calc R U . . .
H16B H 0.454373 0.511761 0.647950 0.090 Uiso 1 1 calc R U . . .
H16C H 0.418235 0.561339 0.627549 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2984(2) 0.52812(18) 0.5459(3) 0.0547(12) Uani 1 1 d D U . . .
H17A H 0.285693 0.525499 0.491107 0.082 Uiso 1 1 calc R U . . .
H17B H 0.302118 0.561756 0.560531 0.082 Uiso 1 1 calc R U . . .
H17C H 0.266392 0.512909 0.547011 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4548(2) 0.42025(15) 0.8809(3) 0.0426(9) Uani 1 1 d D U . . .
H18 H 0.443193 0.390417 0.848439 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5274(2) 0.42508(19) 0.9398(3) 0.0566(13) Uani 1 1 d D U . . .
H19A H 0.543018 0.425679 0.908585 0.085 Uiso 1 1 calc R U . . .
H19B H 0.546040 0.397982 0.977291 0.085 Uiso 1 1 calc R U . . .
H19C H 0.539357 0.454656 0.970880 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4307(3) 0.41649(18) 0.9301(3) 0.0628(14) Uani 1 1 d D U . . .
H20A H 0.385116 0.410024 0.893148 0.094 Uiso 1 1 calc R U . . .
H20B H 0.438810 0.446481 0.958927 0.094 Uiso 1 1 calc R U . . .
H20C H 0.452872 0.390571 0.969779 0.094 Uiso 1 1 calc R U . . .
C2A C 0.4068(6) 0.3326(4) 0.6956(8) 0.0271(19) Uani 0.255(5) 1 d D U P A 2
C3A C 0.3408(6) 0.3410(4) 0.6726(9) 0.0273(17) Uani 0.255(5) 1 d D U P A 2
H3AA H 0.309373 0.318896 0.628631 0.033 Uiso 0.255(5) 1 calc R U P A 2
H3AC H 0.342670 0.335348 0.720422 0.033 Uiso 0.255(5) 1 calc R U P A 2
C4A C 0.3216(5) 0.3920(5) 0.6440(8) 0.0294(19) Uani 0.255(5) 1 d D U P A 2
C5A C 0.4381(9) 0.2955(6) 0.7646(10) 0.029(3) Uani 0.255(5) 1 d D U P A 2
H5D H 0.443214 0.308882 0.811333 0.044 Uiso 0.255(5) 1 calc R U P A 2
H5E H 0.411349 0.267061 0.745216 0.044 Uiso 0.255(5) 1 calc R U P A 2
H5F H 0.479719 0.286861 0.781100 0.044 Uiso 0.255(5) 1 calc R U P A 2
C6A C 0.3991(8) 0.3109(6) 0.6226(9) 0.027(3) Uani 0.255(5) 1 d D U P A 2
H6D H 0.379209 0.334258 0.578360 0.040 Uiso 0.255(5) 1 calc R U P A 2
H6E H 0.440827 0.302272 0.639527 0.040 Uiso 0.255(5) 1 calc R U P A 2
H6F H 0.372457 0.282473 0.603643 0.040 Uiso 0.255(5) 1 calc R U P A 2
C7A C 0.2827(6) 0.4136(5) 0.6655(10) 0.034(2) Uani 0.255(5) 1 d D U P A 2
H7AA H 0.271695 0.446458 0.645579 0.051 Uiso 0.255(5) 1 calc R U P A 2
H7AB H 0.243860 0.395064 0.639960 0.051 Uiso 0.255(5) 1 calc R U P A 2
H7AC H 0.307310 0.413361 0.724743 0.051 Uiso 0.255(5) 1 calc R U P A 2
C8A C 0.2849(6) 0.3969(5) 0.5524(7) 0.031(2) Uani 0.255(5) 1 d D U P A 2
H8AA H 0.309631 0.383059 0.537557 0.047 Uiso 0.255(5) 1 calc R U P A 2
H8AB H 0.244368 0.380267 0.523270 0.047 Uiso 0.255(5) 1 calc R U P A 2
H8AC H 0.277270 0.430675 0.537443 0.047 Uiso 0.255(5) 1 calc R U P A 2
C1T C 0.5306(6) 0.6565(5) 0.8763(8) 0.050(3) Uani 0.5 1 d D U P B -1
H1T1 H 0.510520 0.681776 0.885027 0.075 Uiso 0.5 1 calc R U P B -1
H1T2 H 0.576679 0.660415 0.914832 0.075 Uiso 0.5 1 calc R U P B -1
H1T3 H 0.519173 0.625497 0.884936 0.075 Uiso 0.5 1 calc R U P B -1
C2T C 0.5091(4) 0.6592(2) 0.7940(5) 0.0371(14) Uani 0.5 1 d D U P B -1
C3T C 0.4450(5) 0.6589(7) 0.7322(7) 0.042(2) Uani 0.5 1 d D U P B -1
H3T H 0.417394 0.657595 0.745429 0.050 Uiso 0.5 1 calc R U P B -1
C4T C 0.4193(4) 0.6606(3) 0.6511(6) 0.054(2) Uani 0.5 1 d D U P B -1
H4T H 0.374644 0.660568 0.610020 0.065 Uiso 0.5 1 calc R U P B -1
C5T C 0.4577(5) 0.6622(6) 0.6291(9) 0.054(3) Uani 0.5 1 d D U P B -1
H5T H 0.440463 0.663106 0.573577 0.065 Uiso 0.5 1 calc R U P B -1
C6T C 0.5243(4) 0.6623(3) 0.6936(5) 0.0414(16) Uani 0.5 1 d D U P B -1
H6T H 0.552125 0.662429 0.680684 0.050 Uiso 0.5 1 calc R U P B -1
C7T C 0.5495(6) 0.6624(7) 0.7749(7) 0.0376(19) Uani 0.5 1 d D U P B -1
H7T H 0.593950 0.664511 0.816909 0.045 Uiso 0.5 1 calc R U P B -1
F2 F 0.500000 0.06278(9) 0.250000 0.0290(7) Uani 1 2 d DS TU P . .
N2 N 0.5102(5) 0.0956(3) 0.3819(5) 0.0201(15) Uani 0.5 1 d D U P C -1
B3 B 0.5112(4) 0.1109(2) 0.2655(4) 0.0214(13) Uani 0.5 1 d D U P C -1
C21 C 0.5270(4) 0.1248(2) 0.3476(4) 0.0238(12) Uani 0.5 1 d D U P C -1
C22 C 0.5627(3) 0.1675(2) 0.4042(4) 0.0304(13) Uani 0.5 1 d D U P C -1
C23 C 0.5737(4) 0.1537(3) 0.4830(4) 0.0302(14) Uani 0.5 1 d D U P C -1
H23A H 0.617955 0.143002 0.524740 0.036 Uiso 0.5 1 calc R U P C -1
H23B H 0.566094 0.181419 0.504681 0.036 Uiso 0.5 1 calc R U P C -1
C24 C 0.5280(4) 0.1135(3) 0.4629(5) 0.0264(16) Uani 0.5 1 d D U P C -1
C25 C 0.6263(4) 0.1748(3) 0.4216(5) 0.0401(18) Uani 0.5 1 d D U P C -1
H25A H 0.648214 0.202207 0.457758 0.060 Uiso 0.5 1 calc R U P C -1
H25B H 0.652453 0.146275 0.447890 0.060 Uiso 0.5 1 calc R U P C -1
H25C H 0.618782 0.180504 0.370299 0.060 Uiso 0.5 1 calc R U P C -1
C26 C 0.5207(4) 0.2122(3) 0.3660(5) 0.0376(18) Uani 0.5 1 d D U P C -1
H26A H 0.543540 0.239462 0.402170 0.056 Uiso 0.5 1 calc R U P C -1
H26B H 0.510305 0.218497 0.313096 0.056 Uiso 0.5 1 calc R U P C -1
H26C H 0.481639 0.206997 0.358554 0.056 Uiso 0.5 1 calc R U P C -1
C27 C 0.5605(4) 0.0746(3) 0.5271(4) 0.0351(17) Uani 0.5 1 d D U P C -1
H27A H 0.598577 0.064077 0.535270 0.053 Uiso 0.5 1 calc R U P C -1
H27B H 0.572372 0.086953 0.578495 0.053 Uiso 0.5 1 calc R U P C -1
H27C H 0.531548 0.047635 0.508944 0.053 Uiso 0.5 1 calc R U P C -1
C28 C 0.4690(4) 0.1298(3) 0.4501(5) 0.0338(17) Uani 0.5 1 d D U P C -1
H28A H 0.448123 0.154873 0.408658 0.051 Uiso 0.5 1 calc R U P C -1
H28B H 0.440027 0.102883 0.431896 0.051 Uiso 0.5 1 calc R U P C -1
H28C H 0.480851 0.142201 0.501446 0.051 Uiso 0.5 1 calc R U P C -1
N2A N 0.4925(5) 0.0996(3) 0.1355(4) 0.0191(16) Uani 0.5 1 d D U P C -1
C21A C 0.5107(3) 0.1348(2) 0.2013(4) 0.0217(12) Uani 0.5 1 d D U P C -1
C22A C 0.5048(3) 0.1849(2) 0.1679(4) 0.0240(12) Uani 0.5 1 d D U P C -1
C23A C 0.5002(3) 0.1755(2) 0.0922(4) 0.0247(13) Uani 0.5 1 d D U P C -1
H23C H 0.473842 0.200326 0.050678 0.030 Uiso 0.5 1 calc R U P C -1
H23D H 0.543007 0.176780 0.107552 0.030 Uiso 0.5 1 calc R U P C -1
C24A C 0.4709(4) 0.1266(3) 0.0570(5) 0.0234(15) Uani 0.5 1 d D U P C -1
C25A C 0.4440(3) 0.2100(3) 0.1424(5) 0.0300(16) Uani 0.5 1 d D U P C -1
H25D H 0.441304 0.241751 0.121371 0.045 Uiso 0.5 1 calc R U P C -1
H25E H 0.406842 0.191301 0.099896 0.045 Uiso 0.5 1 calc R U P C -1
H25F H 0.445266 0.212742 0.189777 0.045 Uiso 0.5 1 calc R U P C -1
C26A C 0.5612(3) 0.2186(3) 0.2243(4) 0.0310(16) Uani 0.5 1 d D U P C -1
H26D H 0.552481 0.249315 0.197139 0.047 Uiso 0.5 1 calc R U P C -1
H26E H 0.567516 0.223227 0.275059 0.047 Uiso 0.5 1 calc R U P C -1
H26F H 0.599505 0.204713 0.236631 0.047 Uiso 0.5 1 calc R U P C -1
C27A C 0.3987(3) 0.1272(3) -0.0008(4) 0.0314(16) Uani 0.5 1 d D U P C -1
H27D H 0.383685 0.141584 0.026611 0.047 Uiso 0.5 1 calc R U P C -1
H27E H 0.383261 0.145731 -0.049467 0.047 Uiso 0.5 1 calc R U P C -1
H27F H 0.382732 0.094514 -0.016815 0.047 Uiso 0.5 1 calc R U P C -1
C28A C 0.4945(4) 0.1043(3) 0.0150(5) 0.0337(17) Uani 0.5 1 d D U P C -1
H28D H 0.540862 0.104000 0.052371 0.051 Uiso 0.5 1 calc R U P C -1
H28E H 0.478631 0.071626 -0.000981 0.051 Uiso 0.5 1 calc R U P C -1
H28F H 0.479160 0.122843 -0.033633 0.051 Uiso 0.5 1 calc R U P C -1
C29 C 0.46831(16) 0.05474(12) 0.3436(2) 0.0239(7) Uani 1 1 d D U . . .
C30 C 0.49886(17) 0.01021(12) 0.3695(2) 0.0278(7) Uani 1 1 d D U . . .
C31 C 0.46023(19) -0.02983(14) 0.3436(3) 0.0402(9) Uani 1 1 d D U . . .
H31 H 0.479195 -0.060441 0.360099 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3952(2) -0.02610(15) 0.2946(3) 0.0506(11) Uani 1 1 d D U . . .
H32 H 0.369839 -0.053846 0.278307 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3672(2) 0.01808(14) 0.2695(3) 0.0490(11) Uani 1 1 d D U . . .
H33 H 0.322348 0.020323 0.235292 0.059 Uiso 1 1 calc R U . . .
C34 C 0.40274(17) 0.05956(13) 0.2927(2) 0.0324(8) Uani 1 1 d D U . . .
C35 C 0.3671(2) 0.10651(15) 0.2560(3) 0.0460(10) Uani 1 1 d D U . . .
H35 H 0.399331 0.132221 0.287351 0.055 Uiso 0.528(16) 1 calc R U P D 1
H35A H 0.396940 0.133072 0.270278 0.055 Uiso 0.472(16) 1 calc R U P D 2
C36 C 0.3449(6) 0.1087(4) 0.1649(5) 0.048(3) Uani 0.528(16) 1 d D U P D 1
H36A H 0.380755 0.100844 0.166357 0.072 Uiso 0.528(16) 1 calc R U P D 1
H36B H 0.310626 0.085782 0.130294 0.072 Uiso 0.528(16) 1 calc R U P D 1
H36C H 0.329762 0.140796 0.142848 0.072 Uiso 0.528(16) 1 calc R U P D 1
C37 C 0.3152(5) 0.1180(5) 0.2588(9) 0.0499(18) Uani 0.528(16) 1 d D U P D 1
H37A H 0.297085 0.148968 0.233101 0.075 Uiso 0.528(16) 1 calc R U P D 1
H37B H 0.282360 0.093496 0.229468 0.075 Uiso 0.528(16) 1 calc R U P D 1
H37C H 0.331941 0.119111 0.315632 0.075 Uiso 0.528(16) 1 calc R U P D 1
C38 C 0.56968(17) 0.00202(13) 0.4189(2) 0.0313(8) Uani 1 1 d D U . . .
H38 H 0.590849 0.033818 0.434938 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5977(2) -0.0262(2) 0.4974(3) 0.0615(14) Uani 1 1 d D U . . .
H39A H 0.580913 -0.058726 0.483352 0.092 Uiso 1 1 calc R U . . .
H39B H 0.586013 -0.010774 0.528029 0.092 Uiso 1 1 calc R U . . .
H39C H 0.643893 -0.027188 0.530920 0.092 Uiso 1 1 calc R U . . .
C40 C 0.5847(2) -0.02350(16) 0.3683(3) 0.0479(11) Uani 1 1 d D U . . .
H40A H 0.565732 -0.055285 0.353357 0.072 Uiso 1 1 calc R U . . .
H40B H 0.630723 -0.026310 0.400493 0.072 Uiso 1 1 calc R U . . .
H40C H 0.567346 -0.005166 0.318742 0.072 Uiso 1 1 calc R U . . .
C36A C 0.3161(6) 0.1030(4) 0.1654(5) 0.044(3) Uani 0.472(16) 1 d D U P D 2
H36D H 0.294335 0.133693 0.144176 0.066 Uiso 0.472(16) 1 calc R U P D 2
H36E H 0.335045 0.094659 0.139781 0.066 Uiso 0.472(16) 1 calc R U P D 2
H36F H 0.285544 0.078465 0.153095 0.066 Uiso 0.472(16) 1 calc R U P D 2
C37A C 0.3305(6) 0.1161(6) 0.2923(9) 0.0499(18) Uani 0.472(16) 1 d D U P D 2
H37D H 0.361334 0.118792 0.351793 0.075 Uiso 0.472(16) 1 calc R U P D 2
H37E H 0.306289 0.145778 0.269595 0.075 Uiso 0.472(16) 1 calc R U P D 2
H37F H 0.301526 0.089700 0.277702 0.075 Uiso 0.472(16) 1 calc R U P D 2
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
C1S B1 C19S 102.8(3) . .
C1S B1 C13S 113.4(3) . .
C19S B1 C13S 113.5(3) . .
C1S B1 C7S 113.3(3) . .
C19S B1 C7S 113.3(3) . .
C13S B1 C7S 101.0(3) . .
C6S C1S C2S 113.2(3) . .
C6S C1S B1 119.2(3) . .
C2S C1S B1 127.4(3) . .
F7 C2S C3S 114.9(3) . .
F7 C2S C1S 121.1(3) . .
C3S C2S C1S 123.9(3) . .
F6 C3S C2S 120.7(4) . .
F6 C3S C4S 119.7(4) . .
C2S C3S C4S 119.6(4) . .
F5 C4S C5S 120.8(4) . .
F5 C4S C3S 120.2(4) . .
C5S C4S C3S 119.0(4) . .
F4 C5S C4S 119.9(4) . .
F4 C5S C6S 120.9(4) . .
C4S C5S C6S 119.2(4) . .
F3 C6S C5S 116.3(3) . .
F3 C6S C1S 118.7(3) . .
C5S C6S C1S 125.0(4) . .
C12S C7S C8S 112.2(3) . .
C12S C7S B1 127.7(3) . .
C8S C7S B1 119.4(3) . .
C9S C8S F8 115.6(3) . .
C9S C8S C7S 125.7(3) . .
F8 C8S C7S 118.6(3) . .
F9 C9S C8S 121.3(3) . .
F9 C9S C10S 119.7(3) . .
C8S C9S C10S 118.9(3) . .
F10 C10S C11S 121.1(3) . .
F10 C10S C9S 120.4(3) . .
C11S C10S C9S 118.4(3) . .
F11 C11S C10S 119.5(3) . .
F11 C11S C12S 120.3(3) . .
C10S C11S C12S 120.2(3) . .
F12 C12S C11S 114.6(3) . .
F12 C12S C7S 120.9(3) . .
C11S C12S C7S 124.5(3) . .
C14S C13S C18S 113.0(3) . .
C14S C13S B1 127.9(3) . .
C18S C13S B1 118.6(3) . .
F13 C14S C13S 121.1(3) . .
F13 C14S C15S 114.6(3) . .
C13S C14S C15S 124.2(4) . .
F14 C15S C16S 119.9(4) . .
F14 C15S C14S 120.1(4) . .
C16S C15S C14S 119.9(4) . .
F15 C16S C15S 120.8(4) . .
F15 C16S C17S 120.1(4) . .
C15S C16S C17S 119.1(4) . .
F16 C17S C16S 120.3(4) . .
F16 C17S C18S 120.5(4) . .
C16S C17S C18S 119.2(4) . .
F17 C18S C17S 116.1(3) . .
F17 C18S C13S 119.5(3) . .
C17S C18S C13S 124.4(4) . .
C24S C19S C20S 112.9(3) . .
C24S C19S B1 127.0(3) . .
C20S C19S B1 119.9(3) . .
F22 C20S C21S 116.1(3) . .
F22 C20S C19S 118.9(3) . .
C21S C20S C19S 124.9(3) . .
F21 C21S C20S 121.2(3) . .
F21 C21S C22S 120.0(3) . .
C20S C21S C22S 118.9(3) . .
F20 C22S C23S 120.4(3) . .
F20 C22S C21S 120.7(3) . .
C23S C22S C21S 118.9(3) . .
F19 C23S C22S 119.3(3) . .
F19 C23S C24S 121.0(3) . .
C22S C23S C24S 119.7(3) . .
F18 C24S C23S 114.8(3) . .
F18 C24S C19S 120.7(3) . .
C23S C24S C19S 124.5(3) . .
F1 B2 C1 112.1(2) . .
F1 B2 C1 112.1(2) . 2_656
C1 B2 C1 135.8(5) . 2_656
N1 C1 C2 107.3(3) . .
N1 C1 B2 118.5(3) . .
C2 C1 B2 132.1(3) . .
N1 C1 C2A 107.2(6) . .
B2 C1 C2A 134.2(6) . .
C1 N1 C9 126.5(3) . .
C1 N1 C4 114.0(3) . .
C9 N1 C4 115.6(3) . .
C1 N1 C4A 112.4(5) . .
C9 N1 C4A 120.8(5) . .
C1 C2 C6 111.6(4) . .
C1 C2 C3 103.8(4) . .
C6 C2 C3 109.0(4) . .
C1 C2 C5 110.7(4) . .
C6 C2 C5 111.1(4) . .
C3 C2 C5 110.4(5) . .
C4 C3 C2 108.3(4) . .
C8 C4 C3 111.5(5) . .
C8 C4 C7 109.6(4) . .
C3 C4 C7 114.3(5) . .
C8 C4 N1 110.7(4) . .
C3 C4 N1 97.7(4) . .
C7 C4 N1 112.7(4) . .
C14 C9 C10 121.8(3) . .
C14 C9 N1 118.9(3) . .
C10 C9 N1 119.3(3) . .
C11 C10 C9 117.4(3) . .
C11 C10 C18 117.3(3) . .
C9 C10 C18 125.1(3) . .
C12 C11 C10 122.1(4) . .
C11 C12 C13 118.9(3) . .
C12 C13 C14 121.9(4) . .
C13 C14 C9 117.9(3) . .
C13 C14 C15 117.4(3) . .
C9 C14 C15 124.5(3) . .
C14 C15 C16 109.8(3) . .
C14 C15 C17 112.2(3) . .
C16 C15 C17 110.2(4) . .
C10 C18 C20 112.2(3) . .
C10 C18 C19 109.3(4) . .
C20 C18 C19 109.4(4) . .
C5A C2A C6A 108.8(11) . .
C5A C2A C3A 104.1(11) . .
C6A C2A C3A 109.9(11) . .
C5A C2A C1 118.9(11) . .
C6A C2A C1 111.8(10) . .
C3A C2A C1 102.6(8) . .
C4A C3A C2A 108.0(9) . .
C7A C4A C3A 113.0(11) . .
C7A C4A C8A 108.6(11) . .
C3A C4A C8A 112.2(11) . .
C7A C4A N1 108.1(10) . .
C3A C4A N1 97.3(8) . .
C8A C4A N1 117.3(10) . .
C3T C2T C7T 119.1(9) . .
C3T C2T C1T 117.2(8) . .
C7T C2T C1T 123.7(9) . .
C2T C3T C4T 122.0(10) . .
C5T C4T C3T 121.0(10) . .
C4T C5T C6T 116.8(10) . .
C7T C6T C5T 121.7(9) . .
C2T C7T C6T 119.3(9) . .
C21 N2 C29 126.4(6) . .
C21 N2 C24 114.9(6) . .
C29 N2 C24 117.8(6) . .
F2 B3 C21A 110.4(5) . .
F2 B3 C21 112.1(5) . .
C21A B3 C21 137.2(6) . .
N2 C21 C22 108.7(6) . .
N2 C21 B3 119.7(6) . .
C22 C21 B3 131.5(6) . .
C21 C22 C25 110.9(6) . .
C21 C22 C26 109.5(6) . .
C25 C22 C26 111.6(6) . .
C21 C22 C23 103.9(5) . .
C25 C22 C23 110.3(6) . .
C26 C22 C23 110.5(6) . .
C24 C23 C22 108.3(6) . .
C28 C24 C27 109.6(7) . .
C28 C24 C23 114.0(6) . .
C27 C24 C23 111.6(7) . .
C28 C24 N2 109.9(7) . .
C27 C24 N2 110.9(6) . .
C23 C24 N2 100.5(6) . .
C21A N2A C29 120.6(6) . 2_655
C21A N2A C24A 110.1(6) . .
C29 N2A C24A 115.9(6) 2_655 .
B3 C21A N2A 110.3(6) . .
B3 C21A C22A 139.5(6) . .
N2A C21A C22A 107.4(5) . .
C21A C22A C26A 116.3(6) . .
C21A C22A C23A 103.6(5) . .
C26A C22A C23A 107.5(5) . .
C21A C22A C25A 111.0(5) . .
C26A C22A C25A 108.2(6) . .
C23A C22A C25A 110.0(6) . .
C24A C23A C22A 109.6(5) . .
C28A C24A C27A 109.8(7) . .
C28A C24A C23A 111.9(6) . .
C27A C24A C23A 113.3(6) . .
C28A C24A N2A 113.8(6) . .
C27A C24A N2A 107.0(6) . .
C23A C24A N2A 100.8(6) . .
C34 C29 C30 122.8(3) . .
C34 C29 N2 121.7(5) . .
C30 C29 N2 115.0(5) . .
C31 C30 C29 116.8(3) . .
C31 C30 C38 117.5(3) . .
C29 C30 C38 125.6(3) . .
C32 C31 C30 121.7(4) . .
C33 C32 C31 119.6(4) . .
C32 C33 C34 121.9(4) . .
C29 C34 C33 117.2(3) . .
C29 C34 C35 124.8(3) . .
C33 C34 C35 117.8(3) . .
C37 C35 C34 119.0(6) . .
C36A C35 C34 111.9(5) . .
C36A C35 C37A 105.4(6) . .
C34 C35 C37A 106.7(6) . .
C37 C35 C36 112.6(6) . .
C34 C35 C36 106.3(5) . .
C30 C38 C40 111.5(3) . .
C30 C38 C39 111.9(3) . .
C40 C38 C39 109.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C1S 1.654(5) .
B1 C19S 1.654(5) .
B1 C13S 1.655(5) .
B1 C7S 1.664(5) .
C1S C6S 1.389(5) .
C1S C2S 1.389(5) .
C2S F7 1.351(4) .
C2S C3S 1.381(5) .
F3 C6S 1.355(4) .
C3S F6 1.345(4) .
C3S C4S 1.383(6) .
F4 C5S 1.350(4) .
C4S F5 1.350(4) .
C4S C5S 1.369(6) .
C5S C6S 1.375(5) .
C7S C12S 1.389(5) .
C7S C8S 1.397(5) .
F8 C8S 1.367(4) .
C8S C9S 1.365(5) .
F9 C9S 1.346(4) .
C9S C10S 1.391(5) .
F10 C10S 1.343(4) .
C10S C11S 1.370(5) .
F11 C11S 1.353(4) .
C11S C12S 1.379(5) .
F12 C12S 1.356(4) .
F13 C14S 1.356(5) .
C13S C14S 1.380(5) .
C13S C18S 1.400(5) .
F14 C15S 1.354(5) .
C14S C15S 1.386(6) .
F15 C16S 1.347(4) .
C15S C16S 1.363(6) .
F16 C17S 1.349(5) .
C16S C17S 1.375(6) .
F17 C18S 1.357(4) .
C17S C18S 1.380(5) .
F18 C24S 1.363(4) .
F19 C23S 1.348(4) .
C19S C24S 1.381(5) .
C19S C20S 1.396(5) .
F20 C22S 1.343(4) .
C20S F22 1.356(4) .
C20S C21S 1.373(5) .
F21 C21S 1.348(4) .
C21S C22S 1.382(5) .
C22S C23S 1.375(5) .
C23S C24S 1.376(5) .
F1 B2 1.369(6) .
B2 C1 1.541(4) .
B2 C1 1.541(4) 2_656
C1 N1 1.376(4) .
C1 C2 1.526(6) .
C1 C2A 1.551(12) .
N1 C9 1.473(4) .
N1 C4 1.550(6) .
N1 C4A 1.557(12) .
C2 C6 1.533(7) .
C2 C3 1.544(6) .
C2 C5 1.546(7) .
C3 C4 1.525(7) .
C4 C8 1.517(7) .
C4 C7 1.529(7) .
C9 C14 1.398(5) .
C9 C10 1.410(5) .
C10 C11 1.390(5) .
C10 C18 1.522(5) .
C11 C12 1.381(5) .
C12 C13 1.384(5) .
C13 C14 1.386(5) .
C14 C15 1.533(5) .
C15 C16 1.534(6) .
C15 C17 1.538(6) .
C18 C20 1.538(5) .
C18 C19 1.540(6) .
C2A C5A 1.542(12) .
C2A C6A 1.543(12) .
C2A C3A 1.551(13) .
C3A C4A 1.515(14) .
C4A C7A 1.513(12) .
C4A C8A 1.525(12) .
C1T C2T 1.445(16) .
C2T C3T 1.369(11) .
C2T C7T 1.387(11) .
C3T C4T 1.383(11) .
C4T C5T 1.380(12) .
C5T C6T 1.425(12) .
C6T C7T 1.390(11) .
F2 B3 1.382(7) .
N2 C21 1.348(8) .
N2 C29 1.454(8) .
N2 C24 1.538(9) .
B3 C21A 1.502(8) .
B3 C21 1.550(8) .
C21 C22 1.534(8) .
C22 C25 1.535(9) .
C22 C26 1.539(9) .
C22 C23 1.541(8) .
C23 C24 1.529(10) .
C24 C28 1.515(9) .
C24 C27 1.518(9) .
N2A C21A 1.511(9) .
N2A C29 1.527(8) 2_655
N2A C24A 1.563(9) .
C21A C22A 1.538(8) .
C22A C26A 1.540(8) .
C22A C23A 1.543(8) .
C22A C25A 1.549(8) .
C23A C24A 1.529(9) .
C24A C28A 1.515(8) .
C24A C27A 1.525(9) .
C29 C34 1.392(5) .
C29 C30 1.409(5) .
C30 C31 1.395(5) .
C30 C38 1.522(5) .
C31 C32 1.380(6) .
C32 C33 1.377(6) .
C33 C34 1.392(5) .
C34 C35 1.529(5) .
C35 C37 1.478(9) .
C35 C36A 1.502(8) .
C35 C37A 1.611(10) .
C35 C36 1.613(9) .
C38 C40 1.538(5) .
C38 C39 1.540(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C19S B1 C1S C6S -65.0(4) .
C13S B1 C1S C6S 57.8(4) .
C7S B1 C1S C6S 172.3(3) .
C19S B1 C1S C2S 108.7(4) .
C13S B1 C1S C2S -128.4(4) .
C7S B1 C1S C2S -13.9(5) .
C6S C1S C2S F7 178.0(3) .
B1 C1S C2S F7 3.9(6) .
C6S C1S C2S C3S -1.3(5) .
B1 C1S C2S C3S -175.4(4) .
F7 C2S C3S F6 0.1(5) .
C1S C2S C3S F6 179.4(4) .
F7 C2S C3S C4S -179.8(4) .
C1S C2S C3S C4S -0.5(6) .
F6 C3S C4S F5 -0.3(6) .
C2S C3S C4S F5 179.6(4) .
F6 C3S C4S C5S -178.5(4) .
C2S C3S C4S C5S 1.4(6) .
F5 C4S C5S F4 1.3(7) .
C3S C4S C5S F4 179.4(4) .
F5 C4S C5S C6S -178.6(4) .
C3S C4S C5S C6S -0.4(7) .
F4 C5S C6S F3 -0.6(6) .
C4S C5S C6S F3 179.3(4) .
F4 C5S C6S C1S 178.6(4) .
C4S C5S C6S C1S -1.6(7) .
C2S C1S C6S F3 -178.5(3) .
B1 C1S C6S F3 -3.9(5) .
C2S C1S C6S C5S 2.3(6) .
B1 C1S C6S C5S 177.0(4) .
C1S B1 C7S C12S 130.8(4) .
C19S B1 C7S C12S 14.2(5) .
C13S B1 C7S C12S -107.5(4) .
C1S B1 C7S C8S -59.3(4) .
C19S B1 C7S C8S -175.9(3) .
C13S B1 C7S C8S 62.4(4) .
C12S C7S C8S C9S -0.1(5) .
B1 C7S C8S C9S -171.5(3) .
C12S C7S C8S F8 178.8(3) .
B1 C7S C8S F8 7.4(5) .
F8 C8S C9S F9 1.4(5) .
C7S C8S C9S F9 -179.8(3) .
F8 C8S C9S C10S -179.4(3) .
C7S C8S C9S C10S -0.5(6) .
F9 C9S C10S F10 0.3(5) .
C8S C9S C10S F10 -179.0(3) .
F9 C9S C10S C11S 179.8(3) .
C8S C9S C10S C11S 0.5(5) .
F10 C10S C11S F11 -0.5(5) .
C9S C10S C11S F11 -179.9(3) .
F10 C10S C11S C12S 179.5(3) .
C9S C10S C11S C12S 0.1(5) .
F11 C11S C12S F12 -1.6(5) .
C10S C11S C12S F12 178.3(3) .
F11 C11S C12S C7S 179.3(3) .
C10S C11S C12S C7S -0.7(6) .
C8S C7S C12S F12 -178.3(3) .
B1 C7S C12S F12 -7.8(5) .
C8S C7S C12S C11S 0.7(5) .
B1 C7S C12S C11S 171.2(3) .
C1S B1 C13S C14S 12.8(5) .
C19S B1 C13S C14S 129.6(4) .
C7S B1 C13S C14S -108.8(4) .
C1S B1 C13S C18S -175.7(3) .
C19S B1 C13S C18S -58.9(4) .
C7S B1 C13S C18S 62.7(4) .
C18S C13S C14S F13 -179.5(3) .
B1 C13S C14S F13 -7.6(6) .
C18S C13S C14S C15S 0.0(5) .
B1 C13S C14S C15S 171.9(4) .
F13 C14S C15S F14 0.4(5) .
C13S C14S C15S F14 -179.1(3) .
F13 C14S C15S C16S -179.8(3) .
C13S C14S C15S C16S 0.7(6) .
F14 C15S C16S F15 -1.1(6) .
C14S C15S C16S F15 179.1(4) .
F14 C15S C16S C17S 179.2(3) .
C14S C15S C16S C17S -0.6(6) .
F15 C16S C17S F16 0.3(6) .
C15S C16S C17S F16 180.0(4) .
F15 C16S C17S C18S -179.9(3) .
C15S C16S C17S C18S -0.2(6) .
F16 C17S C18S F17 0.7(5) .
C16S C17S C18S F17 -179.2(3) .
F16 C17S C18S C13S -179.2(3) .
C16S C17S C18S C13S 0.9(6) .
C14S C13S C18S F17 179.3(3) .
B1 C13S C18S F17 6.6(5) .
C14S C13S C18S C17S -0.8(5) .
B1 C13S C18S C17S -173.5(3) .
C1S B1 C19S C24S 109.2(4) .
C13S B1 C19S C24S -13.7(5) .
C7S B1 C19S C24S -128.2(4) .
C1S B1 C19S C20S -65.9(4) .
C13S B1 C19S C20S 171.2(3) .
C7S B1 C19S C20S 56.7(4) .
C24S C19S C20S F22 -177.5(3) .
B1 C19S C20S F22 -1.8(5) .
C24S C19S C20S C21S 2.6(5) .
B1 C19S C20S C21S 178.3(3) .
F22 C20S C21S F21 0.5(5) .
C19S C20S C21S F21 -179.6(3) .
F22 C20S C21S C22S -180.0(3) .
C19S C20S C21S C22S 0.0(5) .
F21 C21S C22S F20 -1.7(5) .
C20S C21S C22S F20 178.7(3) .
F21 C21S C22S C23S 177.5(3) .
C20S C21S C22S C23S -2.1(5) .
F20 C22S C23S F19 1.0(6) .
C21S C22S C23S F19 -178.3(3) .
F20 C22S C23S C24S -179.3(3) .
C21S C22S C23S C24S 1.5(6) .
F19 C23S C24S F18 1.7(5) .
C22S C23S C24S F18 -178.0(3) .
F19 C23S C24S C19S -178.9(3) .
C22S C23S C24S C19S 1.4(6) .
C20S C19S C24S F18 176.1(3) .
B1 C19S C24S F18 0.7(5) .
C20S C19S C24S C23S -3.2(5) .
B1 C19S C24S C23S -178.6(3) .
F1 B2 C1 N1 -9.3(3) .
C1 B2 C1 N1 170.7(3) 2_656
F1 B2 C1 C2 151.8(4) .
C1 B2 C1 C2 -28.2(4) 2_656
F1 B2 C1 C2A 174.6(8) .
C1 B2 C1 C2A -5.4(8) 2_656
C2 C1 N1 C9 171.0(4) .
B2 C1 N1 C9 -23.6(5) .
C2A C1 N1 C9 153.5(6) .
C2 C1 N1 C4 14.2(5) .
B2 C1 N1 C4 179.6(3) .
B2 C1 N1 C4A 163.1(6) .
C2A C1 N1 C4A -19.8(9) .
N1 C1 C2 C6 122.6(4) .
B2 C1 C2 C6 -40.1(6) .
N1 C1 C2 C3 5.3(5) .
B2 C1 C2 C3 -157.3(4) .
N1 C1 C2 C5 -113.2(5) .
B2 C1 C2 C5 84.2(6) .
C1 C2 C3 C4 -22.8(5) .
C6 C2 C3 C4 -141.8(5) .
C5 C2 C3 C4 95.9(5) .
C2 C3 C4 C8 144.5(5) .
C2 C3 C4 C7 -90.5(5) .
C2 C3 C4 N1 28.6(5) .
C1 N1 C4 C8 -143.5(4) .
C9 N1 C4 C8 57.0(5) .
C1 N1 C4 C3 -27.0(5) .
C9 N1 C4 C3 173.5(4) .
C1 N1 C4 C7 93.4(5) .
C9 N1 C4 C7 -66.1(5) .
C1 N1 C9 C14 110.9(4) .
C4 N1 C9 C14 -92.6(4) .
C4A N1 C9 C14 -76.3(7) .
C1 N1 C9 C10 -70.9(5) .
C4 N1 C9 C10 85.5(4) .
C4A N1 C9 C10 101.9(7) .
C14 C9 C10 C11 3.3(5) .
N1 C9 C10 C11 -174.8(3) .
C14 C9 C10 C18 -171.1(4) .
N1 C9 C10 C18 10.7(5) .
C9 C10 C11 C12 -0.6(5) .
C18 C10 C11 C12 174.3(4) .
C10 C11 C12 C13 -1.9(6) .
C11 C12 C13 C14 1.8(6) .
C12 C13 C14 C9 0.8(6) .
C12 C13 C14 C15 -173.9(3) .
C10 C9 C14 C13 -3.4(5) .
N1 C9 C14 C13 174.7(3) .
C10 C9 C14 C15 170.8(3) .
N1 C9 C14 C15 -11.0(5) .
C13 C14 C15 C16 64.5(5) .
C9 C14 C15 C16 -109.8(5) .
C13 C14 C15 C17 -58.4(5) .
C9 C14 C15 C17 127.3(4) .
C11 C10 C18 C20 52.5(5) .
C9 C10 C18 C20 -133.0(4) .
C11 C10 C18 C19 -69.0(4) .
C9 C10 C18 C19 105.5(4) .
N1 C1 C2A C5A -116.8(12) .
B2 C1 C2A C5A 59.6(15) .
N1 C1 C2A C6A 115.1(10) .
B2 C1 C2A C6A -68.5(12) .
N1 C1 C2A C3A -2.7(10) .
B2 C1 C2A C3A 173.7(6) .
C5A C2A C3A C4A 148.9(12) .
C6A C2A C3A C4A -94.8(13) .
C1 C2A C3A C4A 24.3(12) .
C2A C3A C4A C7A -146.7(11) .
C2A C3A C4A C8A 90.1(13) .
C2A C3A C4A N1 -33.4(12) .
C1 N1 C4A C7A 150.7(9) .
C9 N1 C4A C7A -23.0(12) .
C1 N1 C4A C3A 33.5(10) .
C9 N1 C4A C3A -140.2(7) .
C1 N1 C4A C8A -86.2(11) .
C9 N1 C4A C8A 100.1(10) .
C7T C2T C3T C4T 1.5(14) .
C1T C2T C3T C4T -178.8(13) .
C2T C3T C4T C5T 1(2) .
C3T C4T C5T C6T 0(2) .
C4T C5T C6T C7T -2(2) .
C3T C2T C7T C6T -3.7(13) .
C1T C2T C7T C6T 176.7(11) .
C5T C6T C7T C2T 4(2) .
C29 N2 C21 C22 170.8(8) .
C24 N2 C21 C22 2.5(11) .
C29 N2 C21 B3 -11.2(15) .
C24 N2 C21 B3 -179.6(7) .
F2 B3 C21 N2 -20.1(12) .
C21A B3 C21 N2 167.2(10) .
F2 B3 C21 C22 157.3(7) .
C21A B3 C21 C22 -15.4(16) .
N2 C21 C22 C25 128.0(8) .
B3 C21 C22 C25 -49.6(11) .
N2 C21 C22 C26 -108.4(8) .
B3 C21 C22 C26 74.0(10) .
N2 C21 C22 C23 9.6(9) .
B3 C21 C22 C23 -168.0(8) .
C21 C22 C23 C24 -18.1(8) .
C25 C22 C23 C24 -136.9(7) .
C26 C22 C23 C24 99.3(7) .
C22 C23 C24 C28 -98.8(8) .
C22 C23 C24 C27 136.3(7) .
C22 C23 C24 N2 18.6(8) .
C21 N2 C24 C28 107.1(10) .
C29 N2 C24 C28 -62.4(10) .
C21 N2 C24 C27 -131.6(9) .
C29 N2 C24 C27 59.0(10) .
C21 N2 C24 C23 -13.4(10) .
C29 N2 C24 C23 177.2(8) .
F2 B3 C21A N2A 4.9(9) .
C21 B3 C21A N2A 177.7(10) .
F2 B3 C21A C22A 162.6(8) .
C21 B3 C21A C22A -24.5(17) .
C29 N2A C21A B3 -59.0(10) 2_655
C24A N2A C21A B3 161.9(7) .
C29 N2A C21A C22A 135.9(7) 2_655
C24A N2A C21A C22A -3.2(9) .
B3 C21A C22A C26A 69.7(11) .
N2A C21A C22A C26A -132.1(7) .
B3 C21A C22A C23A -172.7(9) .
N2A C21A C22A C23A -14.5(8) .
B3 C21A C22A C25A -54.7(12) .
N2A C21A C22A C25A 103.5(7) .
C21A C22A C23A C24A 28.0(7) .
C26A C22A C23A C24A 151.7(6) .
C25A C22A C23A C24A -90.7(7) .
C22A C23A C24A C28A -150.4(6) .
C22A C23A C24A C27A 84.8(7) .
C22A C23A C24A N2A -29.1(7) .
C21A N2A C24A C28A 139.4(8) .
C29 N2A C24A C28A -1.8(10) 2_655
C21A N2A C24A C27A -99.2(8) .
C29 N2A C24A C27A 119.6(8) 2_655
C21A N2A C24A C23A 19.4(8) .
C29 N2A C24A C23A -121.8(7) 2_655
C21 N2 C29 C34 -82.8(12) .
C24 N2 C29 C34 85.2(8) .
C21 N2 C29 C30 104.5(10) .
C24 N2 C29 C30 -87.4(9) .
C34 C29 C30 C31 -1.8(5) .
N2 C29 C30 C31 170.8(5) .
C34 C29 C30 C38 174.5(3) .
N2 C29 C30 C38 -13.0(6) .
C29 C30 C31 C32 0.4(6) .
C38 C30 C31 C32 -176.2(4) .
C30 C31 C32 C33 0.8(7) .
C31 C32 C33 C34 -0.7(8) .
C30 C29 C34 C33 2.0(6) .
N2 C29 C34 C33 -170.1(5) .
C30 C29 C34 C35 -173.5(4) .
N2 C29 C34 C35 14.4(7) .
C32 C33 C34 C29 -0.7(7) .
C32 C33 C34 C35 175.1(5) .
C29 C34 C35 C37 -134.2(7) .
C33 C34 C35 C37 50.3(8) .
C29 C34 C35 C36A 128.3(7) .
C33 C34 C35 C36A -47.2(8) .
C29 C34 C35 C37A -116.9(7) .
C33 C34 C35 C37A 67.6(7) .
C29 C34 C35 C36 97.5(6) .
C33 C34 C35 C36 -78.0(7) .
C31 C30 C38 C40 64.5(5) .
C29 C30 C38 C40 -111.8(4) .
C31 C30 C38 C39 -58.9(5) .
C29 C30 C38 C39 124.8(4) .
