#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:24:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178431 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025232.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_4025232
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            'C58 H54 B F24 N4'
_chemical_formula_weight         1273.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.433(2)
_cell_angle_beta                 96.910(2)
_cell_angle_gamma                117.6170(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2176(4)
_cell_length_b                   12.7937(4)
_cell_length_c                   21.1705(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.75
_cell_volume                     2845.60(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44892
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.052
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         12984
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0790
_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)+(0.1414P)²+4.1580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                9538
_reflns_number_total             12984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902411b_si_006.cif
_cod_data_source_block           4[BARF]
_cod_depositor_comments
;
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_original_cell_volume        2845.60(15)
_cod_database_code               4025232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.4188(3) -0.2245(3) 0.19868(15) 0.0180(6) Uani 1 1 d . . .
F1 F -0.4039(7) 0.2302(3) 0.11061(17) 0.163(3) Uani 1 1 d U A 1
F2 F -0.3289(3) 0.1232(4) 0.05982(16) 0.0951(14) Uani 1 1 d U A 1
F3 F -0.5233(3) 0.0530(3) 0.05925(11) 0.0615(8) Uani 1 1 d U A 1
F4 F -0.3907(4) 0.2342(5) 0.3479(2) 0.0733(18) Uani 0.733(8) 1 d PU A 1
F5 F -0.1992(4) 0.2902(3) 0.34717(16) 0.0516(12) Uani 0.733(8) 1 d PU A 1
F6 F -0.2979(5) 0.1422(3) 0.38952(16) 0.0500(12) Uani 0.733(8) 1 d PU A 1
F4' F -0.2294(18) 0.1813(17) 0.3734(7) 0.089(5) Uani 0.267(8) 1 d PU A 2
F5' F -0.4225(13) 0.1374(13) 0.3624(5) 0.076(5) Uani 0.267(8) 1 d PU A 2
F6' F -0.286(2) 0.2939(10) 0.3333(6) 0.079(5) Uani 0.267(8) 1 d PU A 2
F7 F -0.8338(11) -0.2859(14) 0.2915(5) 0.079(3) Uani 0.50(2) 1 d PU B 1
F8 F -0.8330(14) -0.3671(9) 0.3699(9) 0.076(4) Uani 0.50(2) 1 d PU B 1
F9 F -0.6935(14) -0.1848(15) 0.3770(8) 0.085(4) Uani 0.50(2) 1 d PU B 1
F7' F -0.7729(13) -0.3283(13) 0.4012(5) 0.070(3) Uani 0.50(2) 1 d PU B 2
F8' F -0.7080(14) -0.1789(10) 0.3574(8) 0.068(4) Uani 0.50(2) 1 d PU B 2
F9' F -0.8644(9) -0.3402(14) 0.3079(8) 0.091(5) Uani 0.50(2) 1 d PU B 2
F10 F -0.6386(3) -0.67032(19) 0.24346(12) 0.0497(6) Uani 1 1 d U B .
F11 F -0.6831(3) -0.6551(2) 0.33796(14) 0.0547(7) Uani 1 1 d U B .
F12 F -0.4904(2) -0.5782(2) 0.32779(13) 0.0476(6) Uani 1 1 d U B .
F13 F 0.0748(6) 0.0523(5) 0.3412(3) 0.0554(16) Uani 0.660(8) 1 d PU C 1
F14 F 0.0954(4) -0.0809(3) 0.3842(2) 0.0571(15) Uani 0.660(8) 1 d PU C 1
F15 F -0.0376(4) -0.0295(4) 0.40759(19) 0.0551(13) Uani 0.660(8) 1 d PU C 1
F13' F 0.0266(11) -0.0531(9) 0.4024(4) 0.069(4) Uani 0.340(8) 1 d PU C 2
F14' F 0.0270(10) 0.0682(9) 0.3419(6) 0.056(3) Uani 0.340(8) 1 d PU C 2
F15' F 0.1390(6) -0.0114(8) 0.3307(4) 0.064(3) Uani 0.340(8) 1 d PU C 2
F16 F -0.0775(4) -0.4384(3) 0.17910(17) 0.0814(11) Uani 1 1 d U C .
F17 F -0.2738(3) -0.5434(2) 0.17669(17) 0.0837(12) Uani 1 1 d U C .
F18 F -0.1396(3) -0.4953(2) 0.26297(11) 0.0476(6) Uani 1 1 d U C .
F19 F -0.3247(2) -0.2042(2) -0.04909(12) 0.0447(6) Uani 1 1 d U . .
F20 F -0.4409(2) -0.3912(3) -0.09677(11) 0.0547(7) Uani 1 1 d U . .
F21 F -0.2849(2) -0.33737(19) -0.01840(11) 0.0368(5) Uani 1 1 d U . .
F22 F -0.83483(19) -0.3740(2) -0.02137(13) 0.0465(6) Uani 1 1 d U . .
F23 F -0.87120(18) -0.4627(2) 0.05856(10) 0.0395(5) Uani 1 1 d U . .
F24 F -0.8593(2) -0.55205(19) -0.03064(11) 0.0432(5) Uani 1 1 d U . .
C101 C -0.3989(3) -0.0866(2) 0.20619(14) 0.0193(6) Uani 1 1 d . A .
C102 C -0.4101(3) -0.0381(3) 0.15217(16) 0.0252(6) Uani 1 1 d . . .
H10A H -0.4305 -0.0864 0.1100 0.030 Uiso 1 1 calc R . .
C103 C -0.3926(3) 0.0789(3) 0.15766(17) 0.0333(8) Uani 1 1 d . A .
C104 C -0.4087(6) 0.1234(3) 0.0970(2) 0.0627(16) Uani 1 1 d . . .
C105 C -0.3625(3) 0.1529(3) 0.21808(17) 0.0290(7) Uani 1 1 d . . .
H10B H -0.3507 0.2324 0.2219 0.035 Uiso 1 1 calc R A .
C106 C -0.3500(3) 0.1075(3) 0.27269(15) 0.0248(6) Uani 1 1 d . A .
C107 C -0.3142(4) 0.1887(3) 0.33803(18) 0.0363(8) Uani 1 1 d . . .
C108 C -0.3690(3) -0.0096(3) 0.26725(15) 0.0220(6) Uani 1 1 d . . .
H10C H -0.3617 -0.0387 0.3058 0.026 Uiso 1 1 calc R A .
C109 C -0.5140(3) -0.3010(2) 0.24515(13) 0.0190(5) Uani 1 1 d . B .
C110 C -0.5935(3) -0.2671(3) 0.27389(15) 0.0225(6) Uani 1 1 d . . .
H11A H -0.5939 -0.1954 0.2669 0.027 Uiso 1 1 calc R . .
C111 C -0.6723(3) -0.3356(3) 0.31258(16) 0.0268(6) Uani 1 1 d . B .
C112 C -0.7550(4) -0.2945(4) 0.3413(2) 0.0398(9) Uani 1 1 d . . .
C113 C -0.6772(3) -0.4423(3) 0.32319(15) 0.0259(6) Uani 1 1 d . . .
H11B H -0.7300 -0.4882 0.3499 0.031 Uiso 1 1 calc R B .
C114 C -0.6026(3) -0.4794(3) 0.29359(14) 0.0225(6) Uani 1 1 d . B .
C115 C -0.6046(3) -0.5956(3) 0.30084(18) 0.0317(7) Uani 1 1 d . . .
C116 C -0.5238(3) -0.4108(3) 0.25567(14) 0.0214(6) Uani 1 1 d . . .
H11C H -0.4742 -0.4395 0.2360 0.026 Uiso 1 1 calc R B .
C117 C -0.2851(3) -0.2239(2) 0.22295(14) 0.0190(5) Uani 1 1 d . C .
C118 C -0.1857(3) -0.1326(3) 0.27077(15) 0.0231(6) Uani 1 1 d . . .
H11D H -0.1865 -0.0592 0.2840 0.028 Uiso 1 1 calc R . .
C119 C -0.0846(3) -0.1455(3) 0.29990(16) 0.0278(7) Uani 1 1 d . C .
C120 C 0.0154(4) -0.0476(3) 0.3535(2) 0.0451(11) Uani 1 1 d . . .
C121 C -0.0786(3) -0.2503(3) 0.28190(15) 0.0263(6) Uani 1 1 d . . .
H12A H -0.0118 -0.2602 0.3028 0.032 Uiso 1 1 calc R C .
C122 C -0.1732(3) -0.3405(3) 0.23253(14) 0.0220(6) Uani 1 1 d . C .
C123 C -0.1678(3) -0.4547(3) 0.21289(15) 0.0278(7) Uani 1 1 d . . .
C124 C -0.2726(3) -0.3270(2) 0.20302(14) 0.0193(5) Uani 1 1 d . . .
H12B H -0.3343 -0.3893 0.1683 0.023 Uiso 1 1 calc R C .
C125 C -0.4824(3) -0.2929(2) 0.12256(14) 0.0177(5) Uani 1 1 d . . .
C126 C -0.6130(3) -0.3478(2) 0.09981(14) 0.0194(5) Uani 1 1 d . . .
H12C H -0.6658 -0.3550 0.1303 0.023 Uiso 1 1 calc R . .
C127 C -0.6678(3) -0.3922(2) 0.03391(14) 0.0198(6) Uani 1 1 d . . .
C128 C -0.8072(3) -0.4447(3) 0.01052(15) 0.0237(6) Uani 1 1 d . . .
C129 C -0.5935(3) -0.3855(3) -0.01208(14) 0.0215(6) Uani 1 1 d . . .
H12D H -0.6308 -0.4168 -0.0571 0.026 Uiso 1 1 calc R . .
C130 C -0.4648(3) -0.3325(3) 0.00912(15) 0.0217(6) Uani 1 1 d . . .
C131 C -0.3804(3) -0.3172(3) -0.03897(16) 0.0267(6) Uani 1 1 d . . .
C132 C -0.4097(3) -0.2866(2) 0.07532(14) 0.0198(6) Uani 1 1 d . . .
H13A H -0.3206 -0.2501 0.0886 0.024 Uiso 1 1 calc R . .
C8B C 0.7922(3) 0.5161(3) 0.45293(17) 0.0322(7) Uani 1 1 d . . .
H8BA H 0.7268 0.4649 0.4134 0.039 Uiso 1 1 calc R . .
H8BB H 0.7993 0.4627 0.4812 0.039 Uiso 1 1 calc R . .
C7B C 0.9184(3) 0.5892(3) 0.43393(18) 0.0365(8) Uani 1 1 d . . .
H7BA H 0.9092 0.6379 0.4031 0.044 Uiso 1 1 calc R . .
H7BB H 0.9440 0.5336 0.4117 0.044 Uiso 1 1 calc R . .
C6B C 1.0208(3) 0.6728(4) 0.4939(2) 0.0409(9) Uani 1 1 d . . .
H6BA H 1.0373 0.6240 0.5224 0.049 Uiso 1 1 calc R . .
H6BB H 1.1001 0.7237 0.4801 0.049 Uiso 1 1 calc R . .
C5B C 0.9792(3) 0.7519(4) 0.5310(2) 0.0415(9) Uani 1 1 d . . .
H5BA H 0.9739 0.8084 0.5045 0.050 Uiso 1 1 calc R . .
H5BB H 1.0425 0.8002 0.5717 0.050 Uiso 1 1 calc R . .
C4B C 0.8510(3) 0.6763(3) 0.54744(18) 0.0366(8) Uani 1 1 d . . .
H4BA H 0.8583 0.6257 0.5775 0.044 Uiso 1 1 calc R . .
H4BB H 0.8236 0.7304 0.5697 0.044 Uiso 1 1 calc R . .
N1B N 0.7552(3) 0.5979(3) 0.48768(14) 0.0303(6) Uani 1 1 d . . .
C1B C 0.6284(3) 0.5500(3) 0.49206(16) 0.0282(7) Uani 1 1 d . . .
C2B C 0.5489(3) 0.4266(3) 0.48117(17) 0.0303(7) Uani 1 1 d . . .
H2BA H 0.5813 0.3752 0.4667 0.036 Uiso 1 1 calc R . .
C3B C 0.4235(3) 0.3721(3) 0.49009(17) 0.0305(7) Uani 1 1 d . . .
N2B N 0.3544(3) 0.2491(3) 0.48160(16) 0.0366(7) Uani 1 1 d . . .
C13B C 0.2725(4) 0.1901(3) 0.52574(19) 0.0385(8) Uani 1 1 d . . .
H13B H 0.1954 0.1167 0.5008 0.046 Uiso 1 1 calc R . .
H13C H 0.2471 0.2455 0.5484 0.046 Uiso 1 1 calc R . .
C12B C 0.3455(4) 0.1569(5) 0.5748(2) 0.0506(10) Uani 1 1 d . . .
H12E H 0.2910 0.1155 0.6045 0.061 Uiso 1 1 calc R . .
H12F H 0.4195 0.2315 0.6012 0.061 Uiso 1 1 calc R . .
C11B C 0.3905(5) 0.0744(5) 0.5416(3) 0.0611(13) Uani 1 1 d . . .
H11E H 0.3169 -0.0040 0.5189 0.073 Uiso 1 1 calc R . .
H11F H 0.4429 0.0591 0.5746 0.073 Uiso 1 1 calc R . .
C10B C 0.4685(5) 0.1362(5) 0.4922(3) 0.0560(11) Uani 1 1 d . . .
H10D H 0.5475 0.2092 0.5156 0.067 Uiso 1 1 calc R . .
H10E H 0.4913 0.0805 0.4675 0.067 Uiso 1 1 calc R . .
C9B C 0.3937(4) 0.1704(3) 0.4461(2) 0.0429(9) Uani 1 1 d . . .
H9BA H 0.4456 0.2126 0.4156 0.051 Uiso 1 1 calc R . .
H9BB H 0.3182 0.0966 0.4202 0.051 Uiso 1 1 calc R . .
C13A C 1.0442(4) -0.1633(3) 1.12813(18) 0.0346(8) Uani 1 1 d . . .
H13D H 0.9790 -0.2237 1.0906 0.041 Uiso 1 1 calc R . .
H13E H 1.0109 -0.1804 1.1682 0.041 Uiso 1 1 calc R . .
C12A C 1.1638(4) -0.1755(3) 1.13180(19) 0.0384(8) Uani 1 1 d . . .
H12G H 1.1452 -0.2561 1.1397 0.046 Uiso 1 1 calc R . .
H12H H 1.1920 -0.1678 1.0899 0.046 Uiso 1 1 calc R . .
C11A C 1.2679(4) -0.0781(4) 1.1865(2) 0.0422(9) Uani 1 1 d . . .
H11G H 1.3470 -0.0816 1.1859 0.051 Uiso 1 1 calc R . .
H11H H 1.2443 -0.0926 1.2289 0.051 Uiso 1 1 calc R . .
C10A C 1.2890(4) 0.0462(3) 1.1786(2) 0.0401(9) Uani 1 1 d . . .
H10F H 1.3526 0.1077 1.2163 0.048 Uiso 1 1 calc R . .
H10G H 1.3227 0.0643 1.1388 0.048 Uiso 1 1 calc R . .
C9A C 1.1677(4) 0.0538(3) 1.17401(18) 0.0351(8) Uani 1 1 d . . .
H9AA H 1.1387 0.0450 1.2157 0.042 Uiso 1 1 calc R . .
H9AB H 1.1837 0.1337 1.1659 0.042 Uiso 1 1 calc R . .
N2A N 1.0694(3) -0.0416(2) 1.12101(14) 0.0303(6) Uani 1 1 d . . .
C3A C 1.0321(3) -0.0210(3) 1.06250(16) 0.0251(6) Uani 1 1 d . . .
C2A C 1.0102(3) -0.1016(3) 1.00435(16) 0.0250(6) Uani 1 1 d . . .
H2AA H 1.0144 -0.1730 1.0077 0.030 Uiso 1 1 calc R . .
C1A C 0.9831(3) -0.0836(3) 0.94285(16) 0.0248(6) Uani 1 1 d . . .
N1A N 0.9762(2) -0.1606(2) 0.88727(14) 0.0256(6) Uani 1 1 d . . .
C4A C 1.0649(3) -0.1049(3) 0.84468(19) 0.0339(8) Uani 1 1 d . . .
H4AA H 1.1505 -0.0870 0.8654 0.041 Uiso 1 1 calc R . .
H4AB H 1.0683 -0.0278 0.8394 0.041 Uiso 1 1 calc R . .
C5A C 1.0251(4) -0.1877(3) 0.7780(2) 0.0413(9) Uani 1 1 d . . .
H5AA H 1.0893 -0.1503 0.7517 0.050 Uiso 1 1 calc R . .
H5AB H 0.9440 -0.1981 0.7551 0.050 Uiso 1 1 calc R . .
C6A C 1.0102(4) -0.3114(3) 0.7843(2) 0.0393(8) Uani 1 1 d . . .
H6AA H 0.9761 -0.3664 0.7410 0.047 Uiso 1 1 calc R . .
H6AB H 1.0936 -0.3029 0.8016 0.047 Uiso 1 1 calc R . .
C7A C 0.9214(3) -0.3640(3) 0.82991(18) 0.0321(7) Uani 1 1 d . . .
H7AA H 0.9171 -0.4410 0.8363 0.039 Uiso 1 1 calc R . .
H7AB H 0.8356 -0.3815 0.8099 0.039 Uiso 1 1 calc R . .
C8A C 0.9652(3) -0.2774(3) 0.89578(17) 0.0271(7) Uani 1 1 d . . .
H8AA H 0.9039 -0.3128 0.9238 0.033 Uiso 1 1 calc R . .
H8AB H 1.0480 -0.2649 0.9175 0.033 Uiso 1 1 calc R . .
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
C125 B1 C117 112.2(2) . . ?
C125 B1 C101 107.4(2) . . ?
C117 B1 C101 111.8(2) . . ?
C125 B1 C109 108.9(2) . . ?
C117 B1 C109 105.2(2) . . ?
C101 B1 C109 111.5(2) . . ?
C102 C101 C108 115.5(3) . . ?
C102 C101 B1 121.7(3) . . ?
C108 C101 B1 122.8(3) . . ?
C101 C102 C103 122.5(3) . . ?
C101 C102 H10A 118.8 . . ?
C103 C102 H10A 118.8 . . ?
C105 C103 C102 120.9(3) . . ?
C105 C103 C104 120.0(3) . . ?
C102 C103 C104 119.1(3) . . ?
F2 C104 F1 112.6(5) . . ?
F2 C104 F3 105.0(3) . . ?
F1 C104 F3 103.0(5) . . ?
F2 C104 C103 112.2(4) . . ?
F1 C104 C103 111.4(4) . . ?
F3 C104 C103 112.1(4) . . ?
C106 C105 C103 117.9(3) . . ?
C106 C105 H10B 121.0 . . ?
C103 C105 H10B 121.0 . . ?
C105 C106 C108 121.1(3) . . ?
C105 C106 C107 117.9(3) . . ?
C108 C106 C107 121.0(3) . . ?
F6' C107 F4' 113.6(13) . . ?
F6' C107 F4 58.0(9) . . ?
F4' C107 F4 135.2(8) . . ?
F6' C107 F6 131.6(7) . . ?
F4' C107 F6 39.9(9) . . ?
F4 C107 F6 108.4(4) . . ?
F6' C107 F5 48.9(9) . . ?
F4' C107 F5 68.0(10) . . ?
F4 C107 F5 102.6(4) . . ?
F6 C107 F5 101.6(4) . . ?
F6' C107 F5' 110.4(10) . . ?
F4' C107 F5' 108.3(11) . . ?
F4 C107 F5' 52.9(6) . . ?
F6 C107 F5' 68.5(7) . . ?
F5 C107 F5' 143.4(6) . . ?
F6' C107 C106 111.7(6) . . ?
F4' C107 C106 109.1(7) . . ?
F4 C107 C106 114.5(4) . . ?
F6 C107 C106 115.6(3) . . ?
F5 C107 C106 112.6(3) . . ?
F5' C107 C106 103.0(6) . . ?
C106 C108 C101 122.0(3) . . ?
C106 C108 H10C 119.0 . . ?
C101 C108 H10C 119.0 . . ?
C110 C109 C116 115.1(3) . . ?
C110 C109 B1 124.6(2) . . ?
C116 C109 B1 120.3(2) . . ?
C111 C110 C109 122.0(3) . . ?
C111 C110 H11A 119.0 . . ?
C109 C110 H11A 119.0 . . ?
C113 C111 C110 121.3(3) . . ?
C113 C111 C112 119.6(3) . . ?
C110 C111 C112 119.1(3) . . ?
F9' C112 F8 70.4(7) . . ?
F9' C112 F8' 109.5(9) . . ?
F8 C112 F8' 123.1(8) . . ?
F9' C112 F9 124.0(9) . . ?
F8 C112 F9 111.5(9) . . ?
F8' C112 F9 20.3(11) . . ?
F9' C112 F7 33.5(7) . . ?
F8 C112 F7 102.4(7) . . ?
F8' C112 F7 84.0(8) . . ?
F9 C112 F7 103.2(9) . . ?
F9' C112 F7' 104.4(8) . . ?
F8 C112 F7' 35.6(5) . . ?
F8' C112 F7' 101.8(7) . . ?
F9 C112 F7' 83.9(8) . . ?
F7 C112 F7' 132.4(5) . . ?
F9' C112 C111 114.3(6) . . ?
F8 C112 C111 115.5(5) . . ?
F8' C112 C111 115.1(7) . . ?
F9 C112 C111 113.7(7) . . ?
F7 C112 C111 109.2(5) . . ?
F7' C112 C111 110.5(4) . . ?
C114 C113 C111 117.6(3) . . ?
C114 C113 H11B 121.2 . . ?
C111 C113 H11B 121.2 . . ?
C113 C114 C116 121.0(3) . . ?
C113 C114 C115 121.3(3) . . ?
C116 C114 C115 117.7(3) . . ?
F10 C115 F11 107.2(3) . . ?
F10 C115 F12 105.7(3) . . ?
F11 C115 F12 106.2(3) . . ?
F10 C115 C114 111.6(3) . . ?
F11 C115 C114 113.3(3) . . ?
F12 C115 C114 112.3(3) . . ?
C114 C116 C109 122.9(3) . . ?
C114 C116 H11C 118.5 . . ?
C109 C116 H11C 118.5 . . ?
C118 C117 C124 115.3(3) . . ?
C118 C117 B1 123.6(2) . . ?
C124 C117 B1 120.5(2) . . ?
C117 C118 C119 122.3(3) . . ?
C117 C118 H11D 118.8 . . ?
C119 C118 H11D 118.8 . . ?
C121 C119 C118 121.0(3) . . ?
C121 C119 C120 119.0(3) . . ?
C118 C119 C120 119.9(3) . . ?
F13' C120 F13 116.8(6) . . ?
F13' C120 F14 54.6(8) . . ?
F13 C120 F14 110.6(5) . . ?
F13' C120 F15 43.1(8) . . ?
F13 C120 F15 105.5(4) . . ?
F14 C120 F15 97.7(5) . . ?
F13' C120 F14' 114.6(9) . . ?
F13 C120 F14' 28.2(5) . . ?
F14 C120 F14' 134.5(5) . . ?
F15 C120 F14' 85.9(6) . . ?
F13' C120 C119 124.7(6) . . ?
F13 C120 C119 117.3(5) . . ?
F14 C120 C119 113.1(3) . . ?
F15 C120 C119 110.5(3) . . ?
F14' C120 C119 107.6(5) . . ?
F13' C120 F15' 110.4(9) . . ?
F13 C120 F15' 59.4(5) . . ?
F14 C120 F15' 63.5(5) . . ?
F15 C120 F15' 143.6(4) . . ?
F14' C120 F15' 87.1(7) . . ?
C119 C120 F15' 105.6(4) . . ?
C119 C121 C122 118.0(3) . . ?
C119 C121 H12A 121.0 . . ?
C122 C121 H12A 121.0 . . ?
C121 C122 C124 120.9(3) . . ?
C121 C122 C123 118.4(3) . . ?
C124 C122 C123 120.7(3) . . ?
F17 C123 F18 106.8(3) . . ?
F17 C123 F16 106.7(3) . . ?
F18 C123 F16 104.5(3) . . ?
F17 C123 C122 113.4(3) . . ?
F18 C123 C122 113.0(3) . . ?
F16 C123 C122 111.7(3) . . ?
C122 C124 C117 122.3(3) . . ?
C122 C124 H12B 118.8 . . ?
C117 C124 H12B 118.8 . . ?
C126 C125 C132 116.3(3) . . ?
C126 C125 B1 120.9(2) . . ?
C132 C125 B1 122.3(2) . . ?
C127 C126 C125 122.0(3) . . ?
C127 C126 H12C 119.0 . . ?
C125 C126 H12C 119.0 . . ?
C126 C127 C129 120.5(3) . . ?
C126 C127 C128 121.0(3) . . ?
C129 C127 C128 118.5(3) . . ?
F22 C128 F23 106.3(3) . . ?
F22 C128 F24 106.0(3) . . ?
F23 C128 F24 105.9(2) . . ?
F22 C128 C127 112.1(2) . . ?
F23 C128 C127 113.3(2) . . ?
F24 C128 C127 112.7(3) . . ?
C130 C129 C127 118.5(3) . . ?
C130 C129 H12D 120.7 . . ?
C127 C129 H12D 120.7 . . ?
C129 C130 C132 120.8(3) . . ?
C129 C130 C131 120.4(3) . . ?
C132 C130 C131 118.7(3) . . ?
F20 C131 F21 106.4(3) . . ?
F20 C131 F19 107.3(3) . . ?
F21 C131 F19 105.0(3) . . ?
F20 C131 C130 113.1(3) . . ?
F21 C131 C130 112.5(3) . . ?
F19 C131 C130 112.0(3) . . ?
C130 C132 C125 121.7(3) . . ?
C130 C132 H13A 119.1 . . ?
C125 C132 H13A 119.1 . . ?
N1B C8B C7B 109.8(3) . . ?
N1B C8B H8BA 109.7 . . ?
C7B C8B H8BA 109.7 . . ?
N1B C8B H8BB 109.7 . . ?
C7B C8B H8BB 109.7 . . ?
H8BA C8B H8BB 108.2 . . ?
C8B C7B C6B 111.1(3) . . ?
C8B C7B H7BA 109.4 . . ?
C6B C7B H7BA 109.4 . . ?
C8B C7B H7BB 109.4 . . ?
C6B C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108.0 . . ?
C5B C6B C7B 110.1(3) . . ?
C5B C6B H6BA 109.6 . . ?
C7B C6B H6BA 109.6 . . ?
C5B C6B H6BB 109.6 . . ?
C7B C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.1 . . ?
C6B C5B C4B 110.9(3) . . ?
C6B C5B H5BA 109.5 . . ?
C4B C5B H5BA 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 108.0 . . ?
N1B C4B C5B 110.9(3) . . ?
N1B C4B H4BA 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
N1B C4B H4BB 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.1 . . ?
C1B N1B C8B 117.2(3) . . ?
C1B N1B C4B 117.1(3) . . ?
C8B N1B C4B 111.4(3) . . ?
C2B C1B N1B 121.4(3) . . ?
C2B C1B C3B 117.6(3) . 2_666 ?
N1B C1B C3B 121.0(3) . 2_666 ?
C1B C2B C3B 124.6(3) . . ?
C1B C2B H2BA 117.7 . . ?
C3B C2B H2BA 117.7 . . ?
N2B C3B C2B 120.4(3) . . ?
N2B C3B C1B 121.9(3) . 2_666 ?
C2B C3B C1B 117.7(3) . 2_666 ?
C3B N2B C9B 120.7(3) . . ?
C3B N2B C13B 122.7(3) . . ?
C9B N2B C13B 112.4(3) . . ?
N2B C13B C12B 108.1(3) . . ?
N2B C13B H13B 110.1 . . ?
C12B C13B H13B 110.1 . . ?
N2B C13B H13C 110.1 . . ?
C12B C13B H13C 110.1 . . ?
H13B C13B H13C 108.4 . . ?
C13B C12B C11B 111.8(4) . . ?
C13B C12B H12E 109.3 . . ?
C11B C12B H12E 109.3 . . ?
C13B C12B H12F 109.3 . . ?
C11B C12B H12F 109.3 . . ?
H12E C12B H12F 107.9 . . ?
C12B C11B C10B 109.0(4) . . ?
C12B C11B H11E 109.9 . . ?
C10B C11B H11E 109.9 . . ?
C12B C11B H11F 109.9 . . ?
C10B C11B H11F 109.9 . . ?
H11E C11B H11F 108.3 . . ?
C9B C10B C11B 110.0(4) . . ?
C9B C10B H10D 109.7 . . ?
C11B C10B H10D 109.7 . . ?
C9B C10B H10E 109.7 . . ?
C11B C10B H10E 109.7 . . ?
H10D C10B H10E 108.2 . . ?
N2B C9B C10B 110.8(4) . . ?
N2B C9B H9BA 109.5 . . ?
C10B C9B H9BA 109.5 . . ?
N2B C9B H9BB 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 108.1 . . ?
N2A C13A C12A 111.6(3) . . ?
N2A C13A H13D 109.3 . . ?
C12A C13A H13D 109.3 . . ?
N2A C13A H13E 109.3 . . ?
C12A C13A H13E 109.3 . . ?
H13D C13A H13E 108.0 . . ?
C11A C12A C13A 110.0(3) . . ?
C11A C12A H12G 109.7 . . ?
C13A C12A H12G 109.7 . . ?
C11A C12A H12H 109.7 . . ?
C13A C12A H12H 109.7 . . ?
H12G C12A H12H 108.2 . . ?
C12A C11A C10A 110.4(3) . . ?
C12A C11A H11G 109.6 . . ?
C10A C11A H11G 109.6 . . ?
C12A C11A H11H 109.6 . . ?
C10A C11A H11H 109.6 . . ?
H11G C11A H11H 108.1 . . ?
C9A C10A C11A 111.9(3) . . ?
C9A C10A H10F 109.2 . . ?
C11A C10A H10F 109.2 . . ?
C9A C10A H10G 109.2 . . ?
C11A C10A H10G 109.2 . . ?
H10F C10A H10G 107.9 . . ?
N2A C9A C10A 110.2(3) . . ?
N2A C9A H9AA 109.6 . . ?
C10A C9A H9AA 109.6 . . ?
N2A C9A H9AB 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
C3A N2A C9A 123.4(3) . . ?
C3A N2A C13A 121.1(3) . . ?
C9A N2A C13A 112.8(3) . . ?
N2A C3A C2A 119.8(3) . . ?
N2A C3A C1A 122.6(3) . 2_757 ?
C2A C3A C1A 117.6(3) . 2_757 ?
C1A C2A C3A 124.3(3) . . ?
C1A C2A H2AA 117.8 . . ?
C3A C2A H2AA 117.8 . . ?
C2A C1A N1A 121.2(3) . . ?
C2A C1A C3A 117.9(3) . 2_757 ?
N1A C1A C3A 120.8(3) . 2_757 ?
C1A N1A C8A 116.8(3) . . ?
C1A N1A C4A 116.7(3) . . ?
C8A N1A C4A 111.7(2) . . ?
N1A C4A C5A 111.4(3) . . ?
N1A C4A H4AA 109.3 . . ?
C5A C4A H4AA 109.3 . . ?
N1A C4A H4AB 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C4A C5A C6A 111.0(3) . . ?
C4A C5A H5AA 109.4 . . ?
C6A C5A H5AA 109.4 . . ?
C4A C5A H5AB 109.4 . . ?
C6A C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
C7A C6A C5A 109.7(3) . . ?
C7A C6A H6AA 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C6A C7A C8A 111.4(3) . . ?
C6A C7A H7AA 109.3 . . ?
C8A C7A H7AA 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 108.0 . . ?
N1A C8A C7A 110.3(3) . . ?
N1A C8A H8AA 109.6 . . ?
C7A C8A H8AA 109.6 . . ?
N1A C8A H8AB 109.6 . . ?
C7A C8A H8AB 109.6 . . ?
H8AA C8A H8AB 108.1 . . ?
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
B1 C125 1.634(4) . ?
B1 C117 1.647(4) . ?
B1 C101 1.649(4) . ?
B1 C109 1.658(4) . ?
F1 C104 1.331(5) . ?
F2 C104 1.326(7) . ?
F3 C104 1.337(6) . ?
F4 C107 1.332(5) . ?
F5 C107 1.369(5) . ?
F6 C107 1.345(5) . ?
F4' C107 1.252(16) . ?
F5' C107 1.376(13) . ?
F6' C107 1.246(12) . ?
F7 C112 1.391(10) . ?
F8 C112 1.266(7) . ?
F9 C112 1.309(15) . ?
F7' C112 1.401(8) . ?
F8' C112 1.291(12) . ?
F9' C112 1.253(9) . ?
F10 C115 1.331(4) . ?
F11 C115 1.333(4) . ?
F12 C115 1.345(4) . ?
F13 C120 1.225(7) . ?
F14 C120 1.366(5) . ?
F15 C120 1.425(6) . ?
F13' C120 1.044(9) . ?
F14' C120 1.478(11) . ?
F15' C120 1.521(9) . ?
F16 C123 1.337(5) . ?
F17 C123 1.313(4) . ?
F18 C123 1.317(4) . ?
F19 C131 1.342(4) . ?
F20 C131 1.332(4) . ?
F21 C131 1.342(4) . ?
F22 C128 1.332(4) . ?
F23 C128 1.335(4) . ?
F24 C128 1.340(4) . ?
C101 C102 1.392(4) . ?
C101 C108 1.414(4) . ?
C102 C103 1.398(4) . ?
C102 H10A 0.9500 . ?
C103 C105 1.385(5) . ?
C103 C104 1.497(5) . ?
C105 C106 1.382(5) . ?
C105 H10B 0.9500 . ?
C106 C108 1.392(4) . ?
C106 C107 1.499(5) . ?
C108 H10C 0.9500 . ?
C109 C110 1.402(4) . ?
C109 C116 1.403(4) . ?
C110 C111 1.400(4) . ?
C110 H11A 0.9500 . ?
C111 C113 1.386(5) . ?
C111 C112 1.493(5) . ?
C113 C114 1.382(4) . ?
C113 H11B 0.9500 . ?
C114 C116 1.388(4) . ?
C114 C115 1.503(4) . ?
C116 H11C 0.9500 . ?
C117 C118 1.395(4) . ?
C117 C124 1.415(4) . ?
C118 C119 1.402(4) . ?
C118 H11D 0.9500 . ?
C119 C121 1.383(4) . ?
C119 C120 1.493(5) . ?
C121 C122 1.386(4) . ?
C121 H12A 0.9500 . ?
C122 C124 1.391(4) . ?
C122 C123 1.501(4) . ?
C124 H12B 0.9500 . ?
C125 C126 1.400(4) . ?
C125 C132 1.401(4) . ?
C126 C127 1.391(4) . ?
C126 H12C 0.9500 . ?
C127 C129 1.393(4) . ?
C127 C128 1.499(4) . ?
C129 C130 1.377(4) . ?
C129 H12D 0.9500 . ?
C130 C132 1.399(4) . ?
C130 C131 1.502(4) . ?
C132 H13A 0.9500 . ?
C8B N1B 1.468(4) . ?
C8B C7B 1.524(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C7B C6B 1.532(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C6B C5B 1.505(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C5B C4B 1.525(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C4B N1B 1.485(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
N1B C1B 1.398(4) . ?
C1B C2B 1.385(5) . ?
C1B C3B 1.444(4) 2_666 ?
C2B C3B 1.407(5) . ?
C2B H2BA 0.9500 . ?
C3B N2B 1.371(4) . ?
C3B C1B 1.444(4) 2_666 ?
N2B C9B 1.466(5) . ?
N2B C13B 1.467(5) . ?
C13B C12B 1.515(6) . ?
C13B H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C12B C11B 1.534(7) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C11B C10B 1.543(7) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C10B C9B 1.499(7) . ?
C10B H10D 0.9900 . ?
C10B H10E 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C13A N2A 1.473(4) . ?
C13A C12A 1.533(5) . ?
C13A H13D 0.9900 . ?
C13A H13E 0.9900 . ?
C12A C11A 1.521(6) . ?
C12A H12G 0.9900 . ?
C12A H12H 0.9900 . ?
C11A C10A 1.524(5) . ?
C11A H11G 0.9900 . ?
C11A H11H 0.9900 . ?
C10A C9A 1.522(5) . ?
C10A H10F 0.9900 . ?
C10A H10G 0.9900 . ?
C9A N2A 1.468(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
N2A C3A 1.368(4) . ?
C3A C2A 1.409(5) . ?
C3A C1A 1.450(4) 2_757 ?
C2A C1A 1.379(5) . ?
C2A H2AA 0.9500 . ?
C1A N1A 1.400(4) . ?
C1A C3A 1.450(4) 2_757 ?
N1A C8A 1.474(4) . ?
N1A C4A 1.477(4) . ?
C4A C5A 1.523(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.533(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.518(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.526(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
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
C125 B1 C101 C102 -12.9(4) . . . . ?
C117 B1 C101 C102 110.5(3) . . . . ?
C109 B1 C101 C102 -132.1(3) . . . . ?
C125 B1 C101 C108 167.4(3) . . . . ?
C117 B1 C101 C108 -69.2(3) . . . . ?
C109 B1 C101 C108 48.2(3) . . . . ?
C108 C101 C102 C103 0.3(4) . . . . ?
B1 C101 C102 C103 -179.5(3) . . . . ?
C101 C102 C103 C105 0.2(5) . . . . ?
C101 C102 C103 C104 -178.9(4) . . . . ?
C105 C103 C104 F2 120.6(4) . . . . ?
C102 C103 C104 F2 -60.3(5) . . . . ?
C105 C103 C104 F1 -6.7(7) . . . . ?
C102 C103 C104 F1 172.5(5) . . . . ?
C105 C103 C104 F3 -121.5(4) . . . . ?
C102 C103 C104 F3 57.6(6) . . . . ?
C102 C103 C105 C106 0.1(5) . . . . ?
C104 C103 C105 C106 179.3(4) . . . . ?
C103 C105 C106 C108 -1.0(5) . . . . ?
C103 C105 C106 C107 178.5(3) . . . . ?
C105 C106 C107 F6' -7.9(12) . . . . ?
C108 C106 C107 F6' 171.6(11) . . . . ?
C105 C106 C107 F4' -134.5(11) . . . . ?
C108 C106 C107 F4' 45.0(12) . . . . ?
C105 C106 C107 F4 55.7(5) . . . . ?
C108 C106 C107 F4 -124.8(4) . . . . ?
C105 C106 C107 F6 -177.2(4) . . . . ?
C108 C106 C107 F6 2.3(5) . . . . ?
C105 C106 C107 F5 -61.0(5) . . . . ?
C108 C106 C107 F5 118.5(4) . . . . ?
C105 C106 C107 F5' 110.6(7) . . . . ?
C108 C106 C107 F5' -69.9(8) . . . . ?
C105 C106 C108 C101 1.5(5) . . . . ?
C107 C106 C108 C101 -177.9(3) . . . . ?
C102 C101 C108 C106 -1.1(4) . . . . ?
B1 C101 C108 C106 178.6(3) . . . . ?
C125 B1 C109 C110 -102.7(3) . . . . ?
C117 B1 C109 C110 136.9(3) . . . . ?
C101 B1 C109 C110 15.6(4) . . . . ?
C125 B1 C109 C116 74.2(3) . . . . ?
C117 B1 C109 C116 -46.2(3) . . . . ?
C101 B1 C109 C116 -167.5(2) . . . . ?
C116 C109 C110 C111 2.8(4) . . . . ?
B1 C109 C110 C111 179.8(3) . . . . ?
C109 C110 C111 C113 -1.4(5) . . . . ?
C109 C110 C111 C112 -179.6(3) . . . . ?
C113 C111 C112 F9' -84.3(12) . . . . ?
C110 C111 C112 F9' 93.9(12) . . . . ?
C113 C111 C112 F8 -5.4(12) . . . . ?
C110 C111 C112 F8 172.9(11) . . . . ?
C113 C111 C112 F8' 147.7(9) . . . . ?
C110 C111 C112 F8' -34.1(10) . . . . ?
C113 C111 C112 F9 125.4(10) . . . . ?
C110 C111 C112 F9 -56.4(10) . . . . ?
C113 C111 C112 F7 -120.0(8) . . . . ?
C110 C111 C112 F7 58.2(8) . . . . ?
C113 C111 C112 F7' 33.1(8) . . . . ?
C110 C111 C112 F7' -148.6(8) . . . . ?
C110 C111 C113 C114 -0.7(5) . . . . ?
C112 C111 C113 C114 177.5(3) . . . . ?
C111 C113 C114 C116 1.3(4) . . . . ?
C111 C113 C114 C115 -178.3(3) . . . . ?
C113 C114 C115 F10 120.7(3) . . . . ?
C116 C114 C115 F10 -58.8(4) . . . . ?
C113 C114 C115 F11 -0.4(5) . . . . ?
C116 C114 C115 F11 -179.9(3) . . . . ?
C113 C114 C115 F12 -120.7(3) . . . . ?
C116 C114 C115 F12 59.7(4) . . . . ?
C113 C114 C116 C109 0.3(5) . . . . ?
C115 C114 C116 C109 179.8(3) . . . . ?
C110 C109 C116 C114 -2.2(4) . . . . ?
B1 C109 C116 C114 -179.4(3) . . . . ?
C125 B1 C117 C118 149.8(3) . . . . ?
C101 B1 C117 C118 29.1(4) . . . . ?
C109 B1 C117 C118 -92.1(3) . . . . ?
C125 B1 C117 C124 -40.2(4) . . . . ?
C101 B1 C117 C124 -160.8(3) . . . . ?
C109 B1 C117 C124 78.0(3) . . . . ?
C124 C117 C118 C119 -3.9(4) . . . . ?
B1 C117 C118 C119 166.7(3) . . . . ?
C117 C118 C119 C121 0.4(5) . . . . ?
C117 C118 C119 C120 -176.4(3) . . . . ?
C121 C119 C120 F13' -69.2(12) . . . . ?
C118 C119 C120 F13' 107.7(11) . . . . ?
C121 C119 C120 F13 123.4(5) . . . . ?
C118 C119 C120 F13 -59.7(6) . . . . ?
C121 C119 C120 F14 -7.3(6) . . . . ?
C118 C119 C120 F14 169.7(4) . . . . ?
C121 C119 C120 F15 -115.7(4) . . . . ?
C118 C119 C120 F15 61.3(5) . . . . ?
C121 C119 C120 F14' 152.1(6) . . . . ?
C118 C119 C120 F14' -31.0(7) . . . . ?
C121 C119 C120 F15' 60.2(6) . . . . ?
C118 C119 C120 F15' -122.9(5) . . . . ?
C118 C119 C121 C122 2.4(5) . . . . ?
C120 C119 C121 C122 179.3(3) . . . . ?
C119 C121 C122 C124 -1.5(5) . . . . ?
C119 C121 C122 C123 -179.8(3) . . . . ?
C121 C122 C123 F17 165.8(3) . . . . ?
C124 C122 C123 F17 -12.5(5) . . . . ?
C121 C122 C123 F18 44.1(4) . . . . ?
C124 C122 C123 F18 -134.2(3) . . . . ?
C121 C122 C123 F16 -73.4(4) . . . . ?
C124 C122 C123 F16 108.3(4) . . . . ?
C121 C122 C124 C117 -2.2(5) . . . . ?
C123 C122 C124 C117 176.0(3) . . . . ?
C118 C117 C124 C122 4.8(4) . . . . ?
B1 C117 C124 C122 -166.1(3) . . . . ?
C117 B1 C125 C126 153.0(2) . . . . ?
C101 B1 C125 C126 -83.8(3) . . . . ?
C109 B1 C125 C126 37.0(3) . . . . ?
C117 B1 C125 C132 -35.4(3) . . . . ?
C101 B1 C125 C132 87.8(3) . . . . ?
C109 B1 C125 C132 -151.3(2) . . . . ?
C132 C125 C126 C127 -0.9(4) . . . . ?
B1 C125 C126 C127 171.2(2) . . . . ?
C125 C126 C127 C129 1.4(4) . . . . ?
C125 C126 C127 C128 -176.7(3) . . . . ?
C126 C127 C128 F22 109.5(3) . . . . ?
C129 C127 C128 F22 -68.7(4) . . . . ?
C126 C127 C128 F23 -10.9(4) . . . . ?
C129 C127 C128 F23 171.0(3) . . . . ?
C126 C127 C128 F24 -131.1(3) . . . . ?
C129 C127 C128 F24 50.8(4) . . . . ?
C126 C127 C129 C130 -0.9(4) . . . . ?
C128 C127 C129 C130 177.2(3) . . . . ?
C127 C129 C130 C132 0.2(4) . . . . ?
C127 C129 C130 C131 -176.7(3) . . . . ?
C129 C130 C131 F20 -20.6(4) . . . . ?
C132 C130 C131 F20 162.5(3) . . . . ?
C129 C130 C131 F21 -141.3(3) . . . . ?
C132 C130 C131 F21 41.8(4) . . . . ?
C129 C130 C131 F19 100.7(3) . . . . ?
C132 C130 C131 F19 -76.2(4) . . . . ?
C129 C130 C132 C125 0.2(4) . . . . ?
C131 C130 C132 C125 177.1(3) . . . . ?
C126 C125 C132 C130 0.1(4) . . . . ?
B1 C125 C132 C130 -171.9(2) . . . . ?
N1B C8B C7B C6B 57.4(4) . . . . ?
C8B C7B C6B C5B -55.0(5) . . . . ?
C7B C6B C5B C4B 54.0(5) . . . . ?
C6B C5B C4B N1B -56.1(5) . . . . ?
C7B C8B N1B C1B 161.9(3) . . . . ?
C7B C8B N1B C4B -59.4(4) . . . . ?
C5B C4B N1B C1B -162.2(3) . . . . ?
C5B C4B N1B C8B 59.0(4) . . . . ?
C8B N1B C1B C2B 17.8(5) . . . . ?
C4B N1B C1B C2B -118.6(4) . . . . ?
C8B N1B C1B C3B -164.0(3) . . . 2_666 ?
C4B N1B C1B C3B 59.7(5) . . . 2_666 ?
N1B C1B C2B C3B 174.3(3) . . . . ?
C3B C1B C2B C3B -4.0(6) 2_666 . . . ?
C1B C2B C3B N2B -176.3(4) . . . . ?
C1B C2B C3B C1B 4.0(6) . . . 2_666 ?
C2B C3B N2B C9B -17.3(6) . . . . ?
C1B C3B N2B C9B 162.3(4) 2_666 . . . ?
C2B C3B N2B C13B 137.8(4) . . . . ?
C1B C3B N2B C13B -42.6(5) 2_666 . . . ?
C3B N2B C13B C12B -96.5(4) . . . . ?
C9B N2B C13B C12B 60.4(4) . . . . ?
N2B C13B C12B C11B -57.9(5) . . . . ?
C13B C12B C11B C10B 55.5(5) . . . . ?
C12B C11B C10B C9B -54.0(6) . . . . ?
C3B N2B C9B C10B 95.9(4) . . . . ?
C13B N2B C9B C10B -61.5(4) . . . . ?
C11B C10B C9B N2B 57.1(5) . . . . ?
N2A C13A C12A C11A 55.3(4) . . . . ?
C13A C12A C11A C10A -53.9(4) . . . . ?
C12A C11A C10A C9A 54.9(5) . . . . ?
C11A C10A C9A N2A -55.4(4) . . . . ?
C10A C9A N2A C3A -105.0(4) . . . . ?
C10A C9A N2A C13A 56.7(4) . . . . ?
C12A C13A N2A C3A 104.6(4) . . . . ?
C12A C13A N2A C9A -57.6(4) . . . . ?
C9A N2A C3A C2A 137.9(3) . . . . ?
C13A N2A C3A C2A -22.3(5) . . . . ?
C9A N2A C3A C1A -40.4(5) . . . 2_757 ?
C13A N2A C3A C1A 159.4(3) . . . 2_757 ?
N2A C3A C2A C1A -174.1(3) . . . . ?
C1A C3A C2A C1A 4.3(5) 2_757 . . . ?
C3A C2A C1A N1A 172.9(3) . . . . ?
C3A C2A C1A C3A -4.3(5) . . . 2_757 ?
C2A C1A N1A C8A 15.7(4) . . . . ?
C3A C1A N1A C8A -167.2(3) 2_757 . . . ?
C2A C1A N1A C4A -120.1(3) . . . . ?
C3A C1A N1A C4A 57.0(4) 2_757 . . . ?
C1A N1A C4A C5A -164.2(3) . . . . ?
C8A N1A C4A C5A 57.8(4) . . . . ?
N1A C4A C5A C6A -55.3(4) . . . . ?
C4A C5A C6A C7A 53.7(4) . . . . ?
C5A C6A C7A C8A -54.9(4) . . . . ?
C1A N1A C8A C7A 163.9(3) . . . . ?
C4A N1A C8A C7A -58.2(4) . . . . ?
C6A C7A C8A N1A 57.2(4) . . . . ?
