#------------------------------------------------------------------------------
#$Date: 2021-01-20 02:04:21 +0200 (Wed, 20 Jan 2021) $
#$Revision: 261061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135533.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_4135533
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Kartha, Kalathil K.'
'Fernández, Gustavo'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a
 Three-Component Reaction, Synthetic and Photophysical Application
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c12236
_journal_year                    2021
_chemical_formula_sum            'C26 H23 B F9 N'
_chemical_formula_weight         531.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_cell_angle_alpha                109.234(2)
_cell_angle_beta                 94.570(2)
_cell_angle_gamma                93.812(2)
_cell_formula_units_Z            8
_cell_length_a                   12.5513(8)
_cell_length_b                   19.8452(13)
_cell_length_c                   21.0373(15)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.1116
_cell_measurement_theta_min      2.4964
_cell_volume                     4907.8(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.1446
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26762
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS (Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         26762
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0673P)²+4.9675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                13868
_reflns_number_total             26762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12236_si_003.cif
_cod_data_source_block           erk9560
_cod_database_code               4135533
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.6691(4) 0.4470(3) 0.0467(3) 0.0323(13) Uani d . . . 1.0 . .
N N1B 0.2231(4) -0.0445(2) 0.1239(2) 0.0257(11) Uani d . . . 1.0 . .
N N1C 0.8111(4) 0.5288(2) 0.4519(3) 0.0279(12) Uani d . . . 1.0 . .
N N1D 0.2282(4) 1.0298(2) 0.3937(2) 0.0248(11) Uani d . . . 1.0 . .
B B1A 0.7395(6) 0.5686(4) 0.1048(4) 0.0312(18) Uani d . . . 1.0 . .
B B1B 0.2156(5) 0.0732(4) 0.1217(4) 0.0296(16) Uani d . . . 1.0 . .
B B1C 0.7367(6) 0.4081(4) 0.3940(4) 0.0278(17) Uani d . . . 1.0 . .
B B1D 0.2318(5) 0.9100(4) 0.3945(3) 0.0295(16) Uani d . . . 1.0 . .
C C1A 0.7781(5) 0.4519(3) 0.0550(3) 0.0294(15) Uani d . . . 1.0 . .
C C2A 0.8265(5) 0.5205(3) 0.0892(3) 0.0337(16) Uani d . . . 1.0 . .
C C3A 0.6311(5) 0.5183(3) 0.0760(3) 0.0330(16) Uani d . . . 1.0 . .
H H301 0.5855 0.5195 0.1126 0.04 Uiso calc U . R 1.0 . .
H H302 0.59 0.5324 0.041 0.04 Uiso calc U . R 1.0 . .
C C11A 0.8366(5) 0.3873(3) 0.0270(3) 0.0319(16) Uani d . . . 1.0 . .
H H11A 0.8685 0.3846 -0.0157 0.038 Uiso calc U . R 1.0 . .
C C12A 0.9047(5) 0.3607(3) 0.0742(4) 0.0357(17) Uani d . . . 1.0 . .
H H12A 0.9754 0.3451 0.0609 0.043 Uiso calc U . R 1.0 . .
H H12B 0.9022 0.3838 0.1235 0.043 Uiso calc U . R 1.0 . .
C C13A 0.8068(5) 0.3159(3) 0.0335(4) 0.0396(17) Uani d . . . 1.0 . .
H H13A 0.7437 0.3112 0.0577 0.047 Uiso calc U . R 1.0 . .
H H13B 0.8169 0.2726 -0.0048 0.047 Uiso calc U . R 1.0 . .
C C21A 0.9461(5) 0.5338(4) 0.1064(4) 0.0441(19) Uani d . . . 1.0 . .
H H21A 0.9884 0.5081 0.069 0.053 Uiso calc U . R 1.0 . .
C C22A 0.9995(6) 0.6042(3) 0.1528(4) 0.0456(19) Uani d . . . 1.0 . .
H H22A 1.07 0.6211 0.1425 0.055 Uiso calc U . R 1.0 . .
H H22B 0.9533 0.6425 0.1726 0.055 Uiso calc U . R 1.0 . .
C C23A 0.9947(7) 0.5410(4) 0.1761(5) 0.072(3) Uani d . . . 1.0 . .
H H23A 0.9452 0.5401 0.2103 0.087 Uiso calc U . R 1.0 . .
H H23B 1.062 0.5186 0.1801 0.087 Uiso calc U . R 1.0 . .
C C31A 0.7441(5) 0.6539(3) 0.1381(3) 0.0288(15) Uani d . . . 1.0 . .
C C32A 0.7739(5) 0.6982(3) 0.1012(3) 0.0278(14) Uani d . . . 1.0 . .
C C33A 0.7802(4) 0.7723(3) 0.1295(3) 0.0309(15) Uani d . . . 1.0 . .
H H33A 0.8019 0.8011 0.1037 0.037 Uiso calc U . R 1.0 . .
C C34A 0.7552(5) 0.8050(3) 0.1952(3) 0.0351(16) Uani d . . D 1.0 . .
C C38A 0.7679(15) 0.8848(7) 0.2196(8) 0.038(5) Uani d U P D 0.51(3) A 1
F F4A 0.8585(10) 0.9157(7) 0.2071(9) 0.051(4) Uani d U P D 0.51(3) A 1
F F5A 0.6875(14) 0.9092(9) 0.1899(10) 0.035(5) Uani d U P D 0.51(3) A 1
F F6A 0.764(2) 0.9118(6) 0.2860(5) 0.067(5) Uani d U P D 0.51(3) A 1
C C38E 0.7481(15) 0.8832(8) 0.2275(10) 0.042(6) Uani d U P D 0.49(3) A 2
F F4E 0.8470(11) 0.9176(7) 0.2429(14) 0.068(6) Uani d U P D 0.49(3) A 2
F F5E 0.702(2) 0.9110(13) 0.1831(11) 0.061(7) Uani d U P D 0.49(3) A 2
F F6E 0.6946(17) 0.9037(7) 0.2817(6) 0.057(4) Uani d U P D 0.49(3) A 2
C C35A 0.7258(5) 0.7628(3) 0.2330(3) 0.0339(16) Uani d . . . 1.0 . .
H H35A 0.7095 0.7846 0.2781 0.041 Uiso calc U . R 1.0 . .
C C36A 0.7199(5) 0.6883(3) 0.2049(3) 0.0294(15) Uani d . . D 1.0 . .
C C39A 0.6867(16) 0.6472(10) 0.2482(10) 0.051(9) Uani d U P D 0.49(7) B 1
F F7A 0.721(2) 0.6819(12) 0.3140(7) 0.047(5) Uani d U P D 0.49(7) B 1
F F8A 0.5800(14) 0.636(2) 0.2445(17) 0.064(6) Uani d U P D 0.49(7) B 1
F F9A 0.722(3) 0.5822(10) 0.2331(13) 0.048(5) Uani d U P D 0.49(7) B 1
C C39E 0.6828(18) 0.6453(10) 0.2457(10) 0.048(9) Uani d U P D 0.51(7) B 2
F F7E 0.682(4) 0.6854(12) 0.3112(10) 0.077(6) Uani d U P D 0.51(7) B 2
F F8E 0.5818(15) 0.6158(15) 0.2277(13) 0.059(5) Uani d U P D 0.51(7) B 2
F F9E 0.744(2) 0.5925(15) 0.2455(16) 0.063(6) Uani d U P D 0.51(7) B 2
C C37A 0.7995(5) 0.6673(3) 0.0293(3) 0.0339(17) Uani d . . . 1.0 . .
C C41A 0.5987(5) 0.3844(3) 0.0103(3) 0.0323(16) Uani d . . . 1.0 . .
C C42A 0.5904(5) 0.3584(4) -0.0600(4) 0.0417(18) Uani d . . . 1.0 . .
C C43A 0.5260(6) 0.2927(4) -0.0935(4) 0.053(2) Uani d . . . 1.0 . .
H H43A 0.5182 0.2734 -0.1416 0.064 Uiso calc U . R 1.0 . .
C C44A 0.4746(5) 0.2565(4) -0.0569(4) 0.054(2) Uani d . . . 1.0 . .
H H44A 0.4351 0.2112 -0.0798 0.064 Uiso calc U . R 1.0 . .
C C45A 0.4802(5) 0.2852(4) 0.0117(4) 0.050(2) Uani d . . . 1.0 . .
H H45A 0.4401 0.2613 0.0358 0.06 Uiso calc U . R 1.0 . .
C C46A 0.5430(5) 0.3485(3) 0.0470(4) 0.0394(17) Uani d . . . 1.0 . .
C C47A 0.6481(6) 0.3978(4) -0.0991(4) 0.055(2) Uani d . . . 1.0 . .
H H47A 0.6326 0.3713 -0.1477 0.083 Uiso calc U . R 1.0 . .
H H47B 0.6238 0.4458 -0.089 0.083 Uiso calc U . R 1.0 . .
H H47C 0.7256 0.4021 -0.0861 0.083 Uiso calc U . R 1.0 . .
C C48A 0.5482(6) 0.3777(4) 0.1224(4) 0.053(2) Uani d . . . 1.0 . .
H H48A 0.5958 0.4225 0.1395 0.08 Uiso calc U . R 1.0 . .
H H48B 0.476 0.3871 0.1356 0.08 Uiso calc U . R 1.0 . .
H H48C 0.576 0.3428 0.1415 0.08 Uiso calc U . R 1.0 . .
C C1B 0.2595(4) -0.0412(3) 0.0660(3) 0.0256(14) Uani d . . . 1.0 . .
C C2B 0.2561(4) 0.0264(3) 0.0589(3) 0.0250(13) Uani d . . . 1.0 . .
C C3B 0.1898(5) 0.0244(3) 0.1643(3) 0.0311(14) Uani d . . . 1.0 . .
H H311 0.2311 0.0429 0.2097 0.037 Uiso calc U . R 1.0 . .
H H312 0.1122 0.0204 0.1696 0.037 Uiso calc U . R 1.0 . .
C C11B 0.3008(4) -0.1069(3) 0.0228(3) 0.0297(14) Uani d . . . 1.0 . .
H H11B 0.2835 -0.1502 0.0358 0.036 Uiso calc U . R 1.0 . .
C C12B 0.4121(5) -0.1019(3) 0.0001(3) 0.0405(16) Uani d . . . 1.0 . .
H H12C 0.4497 -0.0535 0.01 0.049 Uiso calc U . R 1.0 . .
H H12D 0.4594 -0.1393 0.002 0.049 Uiso calc U . R 1.0 . .
C C13B 0.3159(5) -0.1235(3) -0.0507(3) 0.0345(16) Uani d . . . 1.0 . .
H H13C 0.3038 -0.1743 -0.0805 0.041 Uiso calc U . R 1.0 . .
H H13D 0.2941 -0.0885 -0.0725 0.041 Uiso calc U . R 1.0 . .
C C21B 0.2867(5) 0.0431(3) -0.0018(3) 0.0289(14) Uani d . . . 1.0 . .
H H21B 0.3591 0.0294 -0.015 0.035 Uiso calc U . R 1.0 . .
C C22B 0.2549(5) 0.1094(3) -0.0154(3) 0.0328(14) Uani d . . . 1.0 . .
H H22C 0.2094 0.1404 0.016 0.039 Uiso calc U . R 1.0 . .
H H22D 0.3078 0.1352 -0.0338 0.039 Uiso calc U . R 1.0 . .
C C23B 0.2054(5) 0.0371(3) -0.0604(3) 0.0308(14) Uani d . . . 1.0 . .
H H23C 0.2277 0.0184 -0.1066 0.037 Uiso calc U . R 1.0 . .
H H23D 0.1294 0.0236 -0.0568 0.037 Uiso calc U . R 1.0 . .
C C31B 0.2077(4) 0.1571(3) 0.1445(3) 0.0268(13) Uani d . . . 1.0 . .
C C32B 0.1103(5) 0.1884(3) 0.1413(3) 0.0301(15) Uani d . . . 1.0 . .
C C33B 0.1064(5) 0.2615(3) 0.1574(3) 0.0313(15) Uani d . . . 1.0 . .
H H33B 0.0393 0.2804 0.1544 0.038 Uiso calc U . R 1.0 . .
C C34B 0.1996(5) 0.3069(3) 0.1779(3) 0.0308(16) Uani d . . . 1.0 . .
C C35B 0.2971(5) 0.2797(3) 0.1839(3) 0.0287(15) Uani d . . . 1.0 . .
H H35B 0.3614 0.311 0.1989 0.034 Uiso calc U . R 1.0 . .
C C36B 0.3004(4) 0.2067(3) 0.1681(3) 0.0255(14) Uani d . . . 1.0 . .
C C37B 0.0076(5) 0.1411(3) 0.1191(4) 0.0356(16) Uani d . . . 1.0 . .
C C38B 0.1956(6) 0.3852(4) 0.1917(4) 0.0419(18) Uani d . . D 1.0 . .
F F4B 0.1018(8) 0.4071(5) 0.2224(5) 0.037(3) Uani d U P D 0.60(2) C 1
F F5B 0.2708(8) 0.4241(4) 0.2378(8) 0.070(5) Uani d U P D 0.60(2) C 1
F F6B 0.1845(13) 0.4042(13) 0.1382(7) 0.054(3) Uani d U P D 0.60(2) C 1
F F4F 0.160(2) 0.4208(9) 0.2441(9) 0.088(7) Uani d U P D 0.40(2) C 2
F F5F 0.2973(10) 0.4195(8) 0.1907(13) 0.069(6) Uani d U P D 0.40(2) C 2
F F6F 0.150(2) 0.398(2) 0.1371(11) 0.054(3) Uani d U P D 0.40(2) C 2
C C39B 0.4089(4) 0.1800(3) 0.1747(3) 0.0293(14) Uani d . . . 1.0 . .
C C41B 0.2181(5) -0.1067(3) 0.1440(3) 0.0292(15) Uani d . . . 1.0 . .
C C42B 0.1235(5) -0.1520(3) 0.1274(3) 0.0314(15) Uani d . . . 1.0 . .
C C43B 0.1191(6) -0.2126(3) 0.1457(3) 0.0428(17) Uani d . . . 1.0 . .
H H43B 0.0558 -0.2449 0.1336 0.051 Uiso calc U . R 1.0 . .
C C44B 0.2084(6) -0.2262(3) 0.1821(3) 0.0426(18) Uani d . . . 1.0 . .
H H44B 0.2052 -0.2676 0.1953 0.051 Uiso calc U . R 1.0 . .
C C45B 0.2992(6) -0.1808(3) 0.1985(3) 0.0385(17) Uani d . . . 1.0 . .
H H45B 0.3589 -0.1908 0.2234 0.046 Uiso calc U . R 1.0 . .
C C46B 0.3074(5) -0.1199(3) 0.1800(3) 0.0308(14) Uani d . . . 1.0 . .
C C47B 0.0292(5) -0.1375(4) 0.0864(4) 0.058(2) Uani d . . . 1.0 . .
H H47D 0.0462 -0.0924 0.078 0.087 Uiso calc U . R 1.0 . .
H H47E 0.0142 -0.1768 0.043 0.087 Uiso calc U . R 1.0 . .
H H47F -0.034 -0.1338 0.1114 0.087 Uiso calc U . R 1.0 . .
C C48B 0.4092(5) -0.0697(4) 0.1971(4) 0.0507(18) Uani d . . . 1.0 . .
H H48D 0.4633 -0.0871 0.2225 0.076 Uiso calc U . R 1.0 . .
H H48E 0.4361 -0.0677 0.1553 0.076 Uiso calc U . R 1.0 . .
H H48F 0.3942 -0.0216 0.2248 0.076 Uiso calc U . R 1.0 . .
C C1C 0.7011(5) 0.5253(3) 0.4432(3) 0.0242(14) Uani d . . . 1.0 . .
C C2C 0.6501(5) 0.4569(3) 0.4094(3) 0.0272(15) Uani d . . . 1.0 . .
C C3C 0.8458(5) 0.4564(3) 0.4234(3) 0.0311(15) Uani d . . . 1.0 . .
H H321 0.8844 0.4419 0.459 0.037 Uiso calc U . R 1.0 . .
H H322 0.8929 0.4539 0.3873 0.037 Uiso calc U . R 1.0 . .
C C11C 0.6452(5) 0.5910(3) 0.4687(3) 0.0294(15) Uani d . . . 1.0 . .
H H11C 0.6069 0.5938 0.5093 0.035 Uiso calc U . R 1.0 . .
C C12C 0.6807(5) 0.6617(3) 0.4639(4) 0.0405(18) Uani d . . . 1.0 . .
H H12E 0.6678 0.7051 0.5013 0.049 Uiso calc U . R 1.0 . .
H H12F 0.7481 0.6659 0.4433 0.049 Uiso calc U . R 1.0 . .
C C13C 0.5862(5) 0.6187(3) 0.4186(3) 0.0351(17) Uani d . . . 1.0 . .
H H13E 0.5948 0.5958 0.3701 0.042 Uiso calc U . R 1.0 . .
H H13F 0.5145 0.635 0.4281 0.042 Uiso calc U . R 1.0 . .
C C21C 0.5318(5) 0.4471(3) 0.3925(4) 0.0361(17) Uani d . . . 1.0 . .
H H21C 0.4906 0.4726 0.4306 0.043 Uiso calc U . R 1.0 . .
C C22C 0.4759(5) 0.3771(3) 0.3453(3) 0.0379(17) Uani d . . . 1.0 . .
H H22E 0.5209 0.3384 0.3241 0.046 Uiso calc U . R 1.0 . .
H H22F 0.4056 0.3605 0.356 0.046 Uiso calc U . R 1.0 . .
C C23C 0.4817(7) 0.4413(4) 0.3239(4) 0.059(2) Uani d . . . 1.0 . .
H H23E 0.4149 0.4645 0.3212 0.07 Uiso calc U . R 1.0 . .
H H23F 0.5302 0.4424 0.2893 0.07 Uiso calc U . R 1.0 . .
C C31C 0.7279(4) 0.3234(3) 0.3566(3) 0.0226(14) Uani d . . . 1.0 . .
C C32C 0.7517(5) 0.2916(3) 0.2891(3) 0.0268(15) Uani d . . . 1.0 . .
C C33C 0.7392(4) 0.2186(3) 0.2564(3) 0.0265(15) Uani d . . . 1.0 . .
H H33C 0.7565 0.1994 0.2112 0.032 Uiso calc U . R 1.0 . .
C C34C 0.7017(4) 0.1729(3) 0.2891(3) 0.0246(14) Uani d . . . 1.0 . .
C C35C 0.6800(4) 0.2011(3) 0.3567(3) 0.0278(14) Uani d . . . 1.0 . .
H H35C 0.6571 0.1702 0.3802 0.033 Uiso calc U . R 1.0 . .
C C36C 0.6926(4) 0.2748(3) 0.3886(3) 0.0231(14) Uani d . . . 1.0 . .
C C37C 0.7911(6) 0.3368(3) 0.2506(3) 0.0350(17) Uani d . . . 1.0 . .
C C38C 0.6871(5) 0.0943(4) 0.2537(3) 0.0314(16) Uani d . . . 1.0 . .
C C39C 0.6632(5) 0.3027(3) 0.4601(3) 0.0307(15) Uani d . . . 1.0 . .
C C41C 0.8829(5) 0.5890(3) 0.4926(3) 0.0307(15) Uani d . . . 1.0 . .
C C42C 0.9475(5) 0.6249(3) 0.4607(4) 0.0381(17) Uani d . . . 1.0 . .
C C43C 1.0162(6) 0.6845(4) 0.5013(5) 0.052(2) Uani d . . . 1.0 . .
H H43C 1.0602 0.7105 0.4808 0.063 Uiso calc U . R 1.0 . .
C C44C 1.0205(6) 0.7056(4) 0.5696(5) 0.062(3) Uani d . . . 1.0 . .
H H44C 1.0667 0.7466 0.5966 0.075 Uiso calc U . R 1.0 . .
C C45C 0.9584(6) 0.6681(4) 0.6003(4) 0.051(2) Uani d . . . 1.0 . .
H H45C 0.9634 0.6832 0.6484 0.062 Uiso calc U . R 1.0 . .
C C46C 0.8888(5) 0.6086(3) 0.5625(4) 0.0383(17) Uani d . . . 1.0 . .
C C47C 0.9421(6) 0.6020(4) 0.3851(4) 0.057(2) Uani d . . . 1.0 . .
H H47G 0.9932 0.6335 0.3723 0.086 Uiso calc U . R 1.0 . .
H H47H 0.9602 0.5524 0.3671 0.086 Uiso calc U . R 1.0 . .
H H47I 0.8692 0.605 0.3663 0.086 Uiso calc U . R 1.0 . .
C C48C 0.8226(5) 0.5673(4) 0.5972(3) 0.0477(19) Uani d . . . 1.0 . .
H H48G 0.8384 0.5896 0.6464 0.072 Uiso calc U . R 1.0 . .
H H48H 0.7461 0.5681 0.5843 0.072 Uiso calc U . R 1.0 . .
H H48I 0.8405 0.5176 0.5835 0.072 Uiso calc U . R 1.0 . .
C C1D 0.1924(4) 1.0251(3) 0.4513(3) 0.0222(13) Uani d . . . 1.0 . .
C C2D 0.1923(4) 0.9581(3) 0.4574(3) 0.0252(13) Uani d . . . 1.0 . .
C C3D 0.2558(4) 0.9597(3) 0.3516(3) 0.0290(14) Uani d . . . 1.0 . .
H H331 0.3325 0.9618 0.3437 0.035 Uiso calc U . R 1.0 . .
H H332 0.211 0.9425 0.3074 0.035 Uiso calc U . R 1.0 . .
C C11D 0.1549(4) 1.0886(3) 0.5018(3) 0.0266(13) Uani d . . . 1.0 . .
H H11D 0.075 1.0885 0.4998 0.032 Uiso calc U . R 1.0 . .
C C12D 0.2145(4) 1.1616(3) 0.5275(3) 0.0308(14) Uani d . . . 1.0 . .
H H12G 0.2829 1.1685 0.509 0.037 Uiso calc U . R 1.0 . .
H H12H 0.1719 1.2034 0.5381 0.037 Uiso calc U . R 1.0 . .
C C13D 0.2120(5) 1.1179(3) 0.5716(3) 0.0330(16) Uani d . . . 1.0 . .
H H13G 0.1678 1.1322 0.61 0.04 Uiso calc U . R 1.0 . .
H H13H 0.2788 1.0972 0.5808 0.04 Uiso calc U . R 1.0 . .
C C21D 0.1609(5) 0.9462(3) 0.5199(3) 0.0295(14) Uani d . . . 1.0 . .
H H21D 0.0974 0.9709 0.5382 0.035 Uiso calc U . R 1.0 . .
C C22D 0.1710(5) 0.8758(3) 0.5312(3) 0.0376(15) Uani d . . . 1.0 . .
H H22G 0.1139 0.8583 0.5534 0.045 Uiso calc U . R 1.0 . .
H H22H 0.2021 0.8378 0.4963 0.045 Uiso calc U . R 1.0 . .
C C23D 0.2441(5) 0.9406(3) 0.5731(3) 0.0420(17) Uani d . . . 1.0 . .
H H23G 0.3202 0.9425 0.564 0.05 Uiso calc U . R 1.0 . .
H H23H 0.232 0.9631 0.6211 0.05 Uiso calc U . R 1.0 . .
C C31D 0.2469(4) 0.8272(3) 0.3696(3) 0.0241(13) Uani d . . . 1.0 . .
C C32D 0.1582(4) 0.7745(3) 0.3422(3) 0.0231(13) Uani d . . . 1.0 . .
C C33D 0.1703(5) 0.7018(3) 0.3189(3) 0.0288(15) Uani d . . . 1.0 . .
H H33D 0.109 0.6681 0.3009 0.035 Uiso calc U . R 1.0 . .
C C34D 0.2709(5) 0.6782(3) 0.3216(3) 0.0298(16) Uani d . . . 1.0 . .
C C35D 0.3598(5) 0.7278(3) 0.3469(3) 0.0282(15) Uani d . . . 1.0 . .
H H35D 0.4295 0.7119 0.3478 0.034 Uiso calc U . R 1.0 . .
C C36D 0.3482(4) 0.7999(3) 0.3705(3) 0.0252(14) Uani d . . . 1.0 . .
C C37D 0.0463(5) 0.7967(3) 0.3389(3) 0.0311(15) Uani d . . . 1.0 . .
C C38D 0.2829(5) 0.6001(4) 0.2972(4) 0.0429(19) Uani d . . D 1.0 . .
F F4D 0.2418(14) 0.5639(6) 0.3301(7) 0.089(5) Uani d U P D 0.603(18) D 1
F F5D 0.2417(9) 0.5698(6) 0.2321(5) 0.054(3) Uani d U P D 0.603(18) D 1
F F6D 0.3866(5) 0.5858(4) 0.2913(6) 0.048(3) Uani d U P D 0.603(18) D 1
F F4H 0.1918(12) 0.5649(9) 0.3092(10) 0.055(5) Uani d U P D 0.397(18) D 2
F F5H 0.2889(19) 0.5714(12) 0.2342(7) 0.085(7) Uani d U P D 0.397(18) D 2
F F6H 0.3505(17) 0.5826(6) 0.3404(12) 0.091(8) Uani d U P D 0.397(18) D 2
C C39D 0.4486(5) 0.8509(3) 0.3958(3) 0.0350(16) Uani d . . . 1.0 . .
C C41D 0.2275(5) 1.0900(3) 0.3704(3) 0.0257(13) Uani d . . . 1.0 . .
C C42D 0.1320(5) 1.1046(3) 0.3419(3) 0.0309(14) Uani d . . . 1.0 . .
C C43D 0.1351(6) 1.1635(3) 0.3200(3) 0.0414(17) Uani d . . . 1.0 . .
H H43D 0.0708 1.175 0.3006 0.05 Uiso calc U . R 1.0 . .
C C44D 0.2296(7) 1.2053(4) 0.3259(4) 0.048(2) Uani d . . . 1.0 . .
H H44D 0.2301 1.2457 0.3112 0.058 Uiso calc U . R 1.0 . .
C C45D 0.3238(6) 1.1888(3) 0.3533(3) 0.0439(18) Uani d . . . 1.0 . .
H H45D 0.3887 1.218 0.357 0.053 Uiso calc U . R 1.0 . .
C C46D 0.3253(5) 1.1308(3) 0.3753(3) 0.0349(17) Uani d . . . 1.0 . .
C C47D 0.0297(5) 1.0573(3) 0.3336(3) 0.0426(16) Uani d . . . 1.0 . .
H H47J 0.0433 1.0189 0.3519 0.064 Uiso calc U . R 1.0 . .
H H47K -0.0244 1.0859 0.3579 0.064 Uiso calc U . R 1.0 . .
H H47L 0.0034 1.0363 0.2854 0.064 Uiso calc U . R 1.0 . .
C C48D 0.4285(5) 1.1126(4) 0.4048(3) 0.0428(18) Uani d . . . 1.0 . .
H H48J 0.414 1.0699 0.4175 0.064 Uiso calc U . R 1.0 . .
H H48K 0.48 1.1031 0.3709 0.064 Uiso calc U . R 1.0 . .
H H48L 0.4585 1.153 0.4449 0.064 Uiso calc U . R 1.0 . .
F F1A 0.7289(3) 0.61223(18) -0.00759(17) 0.0394(9) Uani d U . . 1.0 . .
F F2A 0.8967(3) 0.6426(2) 0.02628(19) 0.0481(10) Uani d U . . 1.0 . .
F F3A 0.8016(3) 0.71557(18) -0.00227(18) 0.0417(9) Uani d U . . 1.0 . .
F F1B 0.0098(3) 0.08478(19) 0.06442(19) 0.0476(10) Uani d U . . 1.0 . .
F F2B -0.0245(3) 0.1156(2) 0.1674(2) 0.0556(11) Uani d U . . 1.0 . .
F F3B -0.0752(3) 0.1760(2) 0.1053(2) 0.0665(13) Uani d U . . 1.0 . .
F F7B 0.4822(3) 0.23176(19) 0.2135(2) 0.0493(10) Uani d U . . 1.0 . .
F F8B 0.4085(3) 0.12698(18) 0.20027(17) 0.0385(9) Uani d U . . 1.0 . .
F F9B 0.4482(2) 0.15468(19) 0.11450(17) 0.0416(9) Uani d U . . 1.0 . .
F F1C 0.8984(3) 0.3540(2) 0.2632(2) 0.0606(13) Uani d U . . 1.0 . .
F F2C 0.7492(4) 0.3991(2) 0.2630(2) 0.0506(12) Uani d U . . 1.0 . .
F F3C 0.7735(4) 0.3041(2) 0.1837(2) 0.0582(13) Uani d U . . 1.0 . .
F F4C 0.6465(3) 0.07722(18) 0.18802(17) 0.0444(9) Uani d U . . 1.0 . .
F F5C 0.6211(3) 0.05931(18) 0.28122(19) 0.0415(10) Uani d U . . 1.0 . .
F F6C 0.7803(3) 0.06447(18) 0.2516(2) 0.0495(10) Uani d U . . 1.0 . .
F F7C 0.6620(3) 0.25239(18) 0.48980(17) 0.0436(10) Uani d U . . 1.0 . .
F F8C 0.7300(3) 0.35729(19) 0.50094(17) 0.0425(10) Uani d U . . 1.0 . .
F F9C 0.5649(3) 0.3248(2) 0.46241(18) 0.0468(10) Uani d U . . 1.0 . .
F F1D 0.0389(3) 0.85250(18) 0.31795(19) 0.0414(9) Uani d U . . 1.0 . .
F F2D 0.0092(3) 0.8147(2) 0.39995(18) 0.0467(10) Uani d U . . 1.0 . .
F F3D -0.0233(3) 0.74379(18) 0.29785(19) 0.0437(10) Uani d U . . 1.0 . .
F F7D 0.4848(3) 0.8728(2) 0.3475(2) 0.0574(12) Uani d U . . 1.0 . .
F F8D 0.5289(3) 0.8193(2) 0.4173(2) 0.0542(11) Uani d U . . 1.0 . .
F F9D 0.4375(3) 0.90930(19) 0.4473(2) 0.0509(11) Uani d U . . 1.0 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A N1A C41A . . 126.6(5) ?
C1A N1A C3A . . 110.3(5) ?
C41A N1A C3A . . 122.9(5) ?
C1B N1B C41B . . 125.0(4) ?
C1B N1B C3B . . 111.3(4) ?
C41B N1B C3B . . 123.6(4) ?
C1C N1C C41C . . 126.8(5) ?
C1C N1C C3C . . 109.7(5) ?
C41C N1C C3C . . 122.6(5) ?
C1D N1D C41D . . 127.2(4) ?
C1D N1D C3D . . 109.9(4) ?
C41D N1D C3D . . 122.4(4) ?
C2A B1A C3A . . 105.5(6) ?
C2A B1A C31A . . 131.1(6) ?
C3A B1A C31A . . 123.3(5) ?
C2B B1B C3B . . 106.4(5) ?
C2B B1B C31B . . 127.8(6) ?
C3B B1B C31B . . 125.7(5) ?
C2C B1C C3C . . 106.3(5) ?
C2C B1C C31C . . 129.5(6) ?
C3C B1C C31C . . 124.2(5) ?
C2D B1D C3D . . 104.9(5) ?
C2D B1D C31D . . 131.8(6) ?
C3D B1D C31D . . 123.3(5) ?
N1A C1A C2A . . 114.2(5) ?
N1A C1A C11A . . 120.8(6) ?
C2A C1A C11A . . 125.0(6) ?
C1A C2A B1A . . 107.2(6) ?
C1A C2A C21A . . 120.6(5) ?
B1A C2A C21A . . 132.2(6) ?
N1A C3A B1A . . 102.6(5) ?
N1A C3A H301 . . 111.2 ?
B1A C3A H301 . . 111.2 ?
N1A C3A H302 . . 111.2 ?
B1A C3A H302 . . 111.2 ?
H301 C3A H302 . . 109.2 ?
C13A C11A C1A . . 124.3(5) ?
C13A C11A C12A . . 59.5(4) ?
C1A C11A C12A . . 119.9(6) ?
C13A C11A H11A . . 114.1 ?
C1A C11A H11A . . 114.1 ?
C12A C11A H11A . . 114.1 ?
C13A C12A C11A . . 59.9(4) ?
C13A C12A H12A . . 117.8 ?
C11A C12A H12A . . 117.8 ?
C13A C12A H12B . . 117.8 ?
C11A C12A H12B . . 117.8 ?
H12A C12A H12B . . 114.9 ?
C12A C13A C11A . . 60.6(4) ?
C12A C13A H13A . . 117.7 ?
C11A C13A H13A . . 117.7 ?
C12A C13A H13B . . 117.7 ?
C11A C13A H13B . . 117.7 ?
H13A C13A H13B . . 114.8 ?
C22A C21A C2A . . 122.1(6) ?
C22A C21A C23A . . 59.7(5) ?
C2A C21A C23A . . 119.8(7) ?
C22A C21A H21A . . 114.7 ?
C2A C21A H21A . . 114.7 ?
C23A C21A H21A . . 114.7 ?
C23A C22A C21A . . 60.5(5) ?
C23A C22A H22A . . 117.7 ?
C21A C22A H22A . . 117.7 ?
C23A C22A H22B . . 117.7 ?
C21A C22A H22B . . 117.7 ?
H22A C22A H22B . . 114.8 ?
C22A C23A C21A . . 59.8(5) ?
C22A C23A H23A . . 117.8 ?
C21A C23A H23A . . 117.8 ?
C22A C23A H23B . . 117.8 ?
C21A C23A H23B . . 117.8 ?
H23A C23A H23B . . 114.9 ?
C32A C31A C36A . . 116.9(5) ?
C32A C31A B1A . . 120.3(5) ?
C36A C31A B1A . . 122.8(6) ?
C33A C32A C31A . . 121.3(5) ?
C33A C32A C37A . . 117.3(5) ?
C31A C32A C37A . . 121.4(5) ?
C32A C33A C34A . . 120.7(6) ?
C32A C33A H33A . . 119.6 ?
C34A C33A H33A . . 119.6 ?
C35A C34A C33A . . 119.3(6) ?
C35A C34A C38E . . 115.6(9) ?
C33A C34A C38E . . 124.8(10) ?
C35A C34A C38A . . 125.6(8) ?
C33A C34A C38A . . 115.0(8) ?
F6A C38A F4A . . 106.3(12) ?
F6A C38A F5A . . 107.1(13) ?
F4A C38A F5A . . 105.3(12) ?
F6A C38A C34A . . 111.5(12) ?
F4A C38A C34A . . 116.2(13) ?
F5A C38A C34A . . 109.9(13) ?
F6E C38E F4E . . 109.2(14) ?
F6E C38E F5E . . 105.9(15) ?
F4E C38E F5E . . 103.1(16) ?
F6E C38E C34A . . 117.3(13) ?
F4E C38E C34A . . 109.4(13) ?
F5E C38E C34A . . 111.0(16) ?
C34A C35A C36A . . 120.1(6) ?
C34A C35A H35A . . 120.0 ?
C36A C35A H35A . . 120.0 ?
C35A C36A C31A . . 121.6(6) ?
C35A C36A C39A . . 116.7(9) ?
C31A C36A C39A . . 121.7(9) ?
C35A C36A C39E . . 118.2(9) ?
C31A C36A C39E . . 120.1(9) ?
F8A C39A F9A . . 105.6(14) ?
F8A C39A F7A . . 106.3(13) ?
F9A C39A F7A . . 106.0(14) ?
F8A C39A C36A . . 111.6(16) ?
F9A C39A C36A . . 114.7(15) ?
F7A C39A C36A . . 111.9(15) ?
F8E C39E F9E . . 107.2(16) ?
F8E C39E F7E . . 102.9(16) ?
F9E C39E F7E . . 106.0(16) ?
F8E C39E C36A . . 114.3(16) ?
F9E C39E C36A . . 113.4(17) ?
F7E C39E C36A . . 112.1(16) ?
F3A C37A F1A . . 107.5(6) ?
F3A C37A F2A . . 106.0(5) ?
F1A C37A F2A . . 106.6(5) ?
F3A C37A C32A . . 112.6(5) ?
F1A C37A C32A . . 112.2(5) ?
F2A C37A C32A . . 111.5(6) ?
C42A C41A C46A . . 121.6(6) ?
C42A C41A N1A . . 119.8(6) ?
C46A C41A N1A . . 118.6(6) ?
C41A C42A C43A . . 117.5(7) ?
C41A C42A C47A . . 121.3(7) ?
C43A C42A C47A . . 121.2(7) ?
C44A C43A C42A . . 120.6(7) ?
C44A C43A H43A . . 119.7 ?
C42A C43A H43A . . 119.7 ?
C45A C44A C43A . . 120.4(7) ?
C45A C44A H44A . . 119.8 ?
C43A C44A H44A . . 119.8 ?
C44A C45A C46A . . 121.4(7) ?
C44A C45A H45A . . 119.3 ?
C46A C45A H45A . . 119.3 ?
C45A C46A C41A . . 118.5(7) ?
C45A C46A C48A . . 119.7(7) ?
C41A C46A C48A . . 121.8(6) ?
C42A C47A H47A . . 109.5 ?
C42A C47A H47B . . 109.5 ?
H47A C47A H47B . . 109.5 ?
C42A C47A H47C . . 109.5 ?
H47A C47A H47C . . 109.5 ?
H47B C47A H47C . . 109.5 ?
C46A C48A H48A . . 109.5 ?
C46A C48A H48B . . 109.5 ?
H48A C48A H48B . . 109.5 ?
C46A C48A H48C . . 109.5 ?
H48A C48A H48C . . 109.5 ?
H48B C48A H48C . . 109.5 ?
N1B C1B C2B . . 113.3(5) ?
N1B C1B C11B . . 116.1(5) ?
C2B C1B C11B . . 130.5(5) ?
C1B C2B B1B . . 106.1(5) ?
C1B C2B C21B . . 123.9(5) ?
B1B C2B C21B . . 130.0(5) ?
N1B C3B B1B . . 102.8(4) ?
N1B C3B H311 . . 111.2 ?
B1B C3B H311 . . 111.2 ?
N1B C3B H312 . . 111.2 ?
B1B C3B H312 . . 111.2 ?
H311 C3B H312 . . 109.1 ?
C1B C11B C13B . . 125.2(5) ?
C1B C11B C12B . . 119.2(5) ?
C13B C11B C12B . . 58.9(4) ?
C1B C11B H11B . . 114.1 ?
C13B C11B H11B . . 114.1 ?
C12B C11B H11B . . 114.1 ?
C13B C12B C11B . . 59.9(4) ?
C13B C12B H12C . . 117.8 ?
C11B C12B H12C . . 117.8 ?
C13B C12B H12D . . 117.8 ?
C11B C12B H12D . . 117.8 ?
H12C C12B H12D . . 114.9 ?
C12B C13B C11B . . 61.2(4) ?
C12B C13B H13C . . 117.7 ?
C11B C13B H13C . . 117.7 ?
C12B C13B H13D . . 117.7 ?
C11B C13B H13D . . 117.7 ?
H13C C13B H13D . . 114.8 ?
C2B C21B C23B . . 122.0(5) ?
C2B C21B C22B . . 121.5(5) ?
C23B C21B C22B . . 59.5(4) ?
C2B C21B H21B . . 114.3 ?
C23B C21B H21B . . 114.3 ?
C22B C21B H21B . . 114.3 ?
C23B C22B C21B . . 60.1(4) ?
C23B C22B H22C . . 117.8 ?
C21B C22B H22C . . 117.8 ?
C23B C22B H22D . . 117.8 ?
C21B C22B H22D . . 117.8 ?
H22C C22B H22D . . 114.9 ?
C22B C23B C21B . . 60.3(4) ?
C22B C23B H23C . . 117.7 ?
C21B C23B H23C . . 117.7 ?
C22B C23B H23D . . 117.7 ?
C21B C23B H23D . . 117.7 ?
H23C C23B H23D . . 114.9 ?
C32B C31B C36B . . 114.8(5) ?
C32B C31B B1B . . 123.7(5) ?
C36B C31B B1B . . 121.5(5) ?
C33B C32B C31B . . 122.6(6) ?
C33B C32B C37B . . 118.3(5) ?
C31B C32B C37B . . 119.1(5) ?
C34B C33B C32B . . 119.9(6) ?
C34B C33B H33B . . 120.0 ?
C32B C33B H33B . . 120.0 ?
C33B C34B C35B . . 120.2(6) ?
C33B C34B C38B . . 119.7(6) ?
C35B C34B C38B . . 120.1(6) ?
C36B C35B C34B . . 119.6(6) ?
C36B C35B H35B . . 120.2 ?
C34B C35B H35B . . 120.2 ?
C35B C36B C31B . . 122.9(5) ?
C35B C36B C39B . . 117.3(5) ?
C31B C36B C39B . . 119.8(5) ?
F1B C37B F2B . . 106.4(5) ?
F1B C37B F3B . . 105.8(6) ?
F2B C37B F3B . . 104.3(5) ?
F1B C37B C32B . . 114.5(5) ?
F2B C37B C32B . . 112.7(6) ?
F3B C37B C32B . . 112.4(5) ?
F5B C38B F6B . . 113.9(10) ?
F4F C38B F6F . . 111.8(17) ?
F4F C38B F5F . . 107.0(12) ?
F6F C38B F5F . . 94.7(13) ?
F5B C38B F4B . . 101.8(7) ?
F6B C38B F4B . . 102.0(9) ?
F4F C38B C34B . . 118.4(10) ?
F5B C38B C34B . . 112.8(7) ?
F6B C38B C34B . . 115.1(12) ?
F6F C38B C34B . . 110.8(17) ?
F5F C38B C34B . . 111.6(8) ?
F4B C38B C34B . . 109.6(6) ?
F7B C39B F8B . . 107.2(5) ?
F7B C39B F9B . . 105.3(4) ?
F8B C39B F9B . . 105.9(4) ?
F7B C39B C36B . . 112.2(5) ?
F8B C39B C36B . . 113.7(5) ?
F9B C39B C36B . . 111.9(5) ?
C42B C41B C46B . . 121.8(6) ?
C42B C41B N1B . . 118.8(6) ?
C46B C41B N1B . . 119.4(5) ?
C43B C42B C41B . . 118.9(6) ?
C43B C42B C47B . . 120.5(6) ?
C41B C42B C47B . . 120.5(6) ?
C42B C43B C44B . . 119.7(6) ?
C42B C43B H43B . . 120.2 ?
C44B C43B H43B . . 120.2 ?
C45B C44B C43B . . 120.3(6) ?
C45B C44B H44B . . 119.8 ?
C43B C44B H44B . . 119.8 ?
C44B C45B C46B . . 121.7(7) ?
C44B C45B H45B . . 119.1 ?
C46B C45B H45B . . 119.1 ?
C41B C46B C45B . . 117.5(6) ?
C41B C46B C48B . . 120.5(6) ?
C45B C46B C48B . . 121.9(6) ?
C42B C47B H47D . . 109.5 ?
C42B C47B H47E . . 109.5 ?
H47D C47B H47E . . 109.5 ?
C42B C47B H47F . . 109.5 ?
H47D C47B H47F . . 109.5 ?
H47E C47B H47F . . 109.5 ?
C46B C48B H48D . . 109.5 ?
C46B C48B H48E . . 109.5 ?
H48D C48B H48E . . 109.5 ?
C46B C48B H48F . . 109.5 ?
H48D C48B H48F . . 109.5 ?
H48E C48B H48F . . 109.5 ?
N1C C1C C2C . . 114.7(5) ?
N1C C1C C11C . . 120.6(5) ?
C2C C1C C11C . . 124.8(5) ?
C1C C2C C21C . . 119.6(5) ?
C1C C2C B1C . . 106.2(5) ?
C21C C2C B1C . . 134.0(6) ?
N1C C3C B1C . . 103.1(5) ?
N1C C3C H321 . . 111.1 ?
B1C C3C H321 . . 111.1 ?
N1C C3C H322 . . 111.1 ?
B1C C3C H322 . . 111.1 ?
H321 C3C H322 . . 109.1 ?
C12C C11C C1C . . 125.0(5) ?
C12C C11C C13C . . 59.4(4) ?
C1C C11C C13C . . 119.1(5) ?
C12C C11C H11C . . 114.1 ?
C1C C11C H11C . . 114.1 ?
C13C C11C H11C . . 114.1 ?
C13C C12C C11C . . 61.2(4) ?
C13C C12C H12E . . 117.7 ?
C11C C12C H12E . . 117.7 ?
C13C C12C H12F . . 117.7 ?
C11C C12C H12F . . 117.7 ?
H12E C12C H12F . . 114.8 ?
C12C C13C C11C . . 59.5(4) ?
C12C C13C H13E . . 117.8 ?
C11C C13C H13E . . 117.8 ?
C12C C13C H13F . . 117.8 ?
C11C C13C H13F . . 117.8 ?
H13E C13C H13F . . 115.0 ?
C2C C21C C23C . . 121.4(6) ?
C2C C21C C22C . . 121.2(5) ?
C23C C21C C22C . . 59.4(5) ?
C2C C21C H21C . . 114.6 ?
C23C C21C H21C . . 114.6 ?
C22C C21C H21C . . 114.6 ?
C23C C22C C21C . . 60.0(5) ?
C23C C22C H22E . . 117.8 ?
C21C C22C H22E . . 117.8 ?
C23C C22C H22F . . 117.8 ?
C21C C22C H22F . . 117.8 ?
H22E C22C H22F . . 114.9 ?
C22C C23C C21C . . 60.7(5) ?
C22C C23C H23E . . 117.7 ?
C21C C23C H23E . . 117.7 ?
C22C C23C H23F . . 117.7 ?
C21C C23C H23F . . 117.7 ?
H23E C23C H23F . . 114.8 ?
C36C C31C C32C . . 115.4(5) ?
C36C C31C B1C . . 121.8(5) ?
C32C C31C B1C . . 122.9(5) ?
C33C C32C C31C . . 122.3(5) ?
C33C C32C C37C . . 117.1(5) ?
C31C C32C C37C . . 120.5(5) ?
C32C C33C C34C . . 120.4(5) ?
C32C C33C H33C . . 119.8 ?
C34C C33C H33C . . 119.8 ?
C33C C34C C35C . . 119.8(5) ?
C33C C34C C38C . . 120.4(5) ?
C35C C34C C38C . . 119.8(5) ?
C36C C35C C34C . . 118.9(5) ?
C36C C35C H35C . . 120.5 ?
C34C C35C H35C . . 120.5 ?
C35C C36C C31C . . 123.1(5) ?
C35C C36C C39C . . 116.9(5) ?
C31C C36C C39C . . 119.9(5) ?
F2C C37C F3C . . 105.7(6) ?
F2C C37C F1C . . 105.1(5) ?
F3C C37C F1C . . 104.7(5) ?
F2C C37C C32C . . 115.1(5) ?
F3C C37C C32C . . 113.0(5) ?
F1C C37C C32C . . 112.3(6) ?
F5C C38C F6C . . 106.8(5) ?
F5C C38C F4C . . 106.2(5) ?
F6C C38C F4C . . 105.1(5) ?
F5C C38C C34C . . 113.8(5) ?
F6C C38C C34C . . 112.3(5) ?
F4C C38C C34C . . 111.9(5) ?
F8C C39C F9C . . 106.8(5) ?
F8C C39C F7C . . 105.7(5) ?
F9C C39C F7C . . 105.7(5) ?
F8C C39C C36C . . 113.8(5) ?
F9C C39C C36C . . 111.9(5) ?
F7C C39C C36C . . 112.3(5) ?
C46C C41C C42C . . 122.1(6) ?
C46C C41C N1C . . 119.1(6) ?
C42C C41C N1C . . 118.8(6) ?
C41C C42C C43C . . 118.0(7) ?
C41C C42C C47C . . 121.4(6) ?
C43C C42C C47C . . 120.5(7) ?
C44C C43C C42C . . 120.5(7) ?
C44C C43C H43C . . 119.8 ?
C42C C43C H43C . . 119.8 ?
C43C C44C C45C . . 120.7(7) ?
C43C C44C H44C . . 119.7 ?
C45C C44C H44C . . 119.7 ?
C44C C45C C46C . . 121.3(7) ?
C44C C45C H45C . . 119.4 ?
C46C C45C H45C . . 119.4 ?
C41C C46C C45C . . 117.4(7) ?
C41C C46C C48C . . 122.1(6) ?
C45C C46C C48C . . 120.4(7) ?
C42C C47C H47G . . 109.5 ?
C42C C47C H47H . . 109.5 ?
H47G C47C H47H . . 109.5 ?
C42C C47C H47I . . 109.5 ?
H47G C47C H47I . . 109.5 ?
H47H C47C H47I . . 109.5 ?
C46C C48C H48G . . 109.5 ?
C46C C48C H48H . . 109.5 ?
H48G C48C H48H . . 109.5 ?
C46C C48C H48I . . 109.5 ?
H48G C48C H48I . . 109.5 ?
H48H C48C H48I . . 109.5 ?
N1D C1D C2D . . 114.8(5) ?
N1D C1D C11D . . 120.7(5) ?
C2D C1D C11D . . 124.5(5) ?
C1D C2D C21D . . 120.5(5) ?
C1D C2D B1D . . 106.7(5) ?
C21D C2D B1D . . 132.7(5) ?
N1D C3D B1D . . 103.7(4) ?
N1D C3D H331 . . 111.0 ?
B1D C3D H331 . . 111.0 ?
N1D C3D H332 . . 111.0 ?
B1D C3D H332 . . 111.0 ?
H331 C3D H332 . . 109.0 ?
C1D C11D C13D . . 119.5(5) ?
C1D C11D C12D . . 124.5(5) ?
C13D C11D C12D . . 58.8(4) ?
C1D C11D H11D . . 114.3 ?
C13D C11D H11D . . 114.3 ?
C12D C11D H11D . . 114.3 ?
C13D C12D C11D . . 60.6(4) ?
C13D C12D H12G . . 117.7 ?
C11D C12D H12G . . 117.7 ?
C13D C12D H12H . . 117.7 ?
C11D C12D H12H . . 117.7 ?
H12G C12D H12H . . 114.8 ?
C12D C13D C11D . . 60.6(4) ?
C12D C13D H13G . . 117.7 ?
C11D C13D H13G . . 117.7 ?
C12D C13D H13H . . 117.7 ?
C11D C13D H13H . . 117.7 ?
H13G C13D H13H . . 114.8 ?
C2D C21D C22D . . 121.7(5) ?
C2D C21D C23D . . 121.2(5) ?
C22D C21D C23D . . 59.7(4) ?
C2D C21D H21D . . 114.5 ?
C22D C21D H21D . . 114.5 ?
C23D C21D H21D . . 114.5 ?
C23D C22D C21D . . 60.2(4) ?
C23D C22D H22G . . 117.7 ?
C21D C22D H22G . . 117.7 ?
C23D C22D H22H . . 117.7 ?
C21D C22D H22H . . 117.7 ?
H22G C22D H22H . . 114.9 ?
C22D C23D C21D . . 60.1(4) ?
C22D C23D H23G . . 117.8 ?
C21D C23D H23G . . 117.8 ?
C22D C23D H23H . . 117.8 ?
C21D C23D H23H . . 117.8 ?
H23G C23D H23H . . 114.9 ?
C36D C31D C32D . . 114.9(5) ?
C36D C31D B1D . . 123.6(5) ?
C32D C31D B1D . . 121.5(5) ?
C33D C32D C31D . . 122.2(5) ?
C33D C32D C37D . . 117.8(5) ?
C31D C32D C37D . . 120.0(5) ?
C34D C33D C32D . . 120.4(6) ?
C34D C33D H33D . . 119.8 ?
C32D C33D H33D . . 119.8 ?
C33D C34D C35D . . 119.4(5) ?
C33D C34D C38D . . 119.9(6) ?
C35D C34D C38D . . 120.7(5) ?
C36D C35D C34D . . 120.5(5) ?
C36D C35D H35D . . 119.7 ?
C34D C35D H35D . . 119.7 ?
C35D C36D C31D . . 122.6(5) ?
C35D C36D C39D . . 117.7(5) ?
C31D C36D C39D . . 119.7(5) ?
F1D C37D F3D . . 107.1(5) ?
F1D C37D F2D . . 106.8(4) ?
F3D C37D F2D . . 105.7(4) ?
F1D C37D C32D . . 113.4(5) ?
F3D C37D C32D . . 112.1(5) ?
F2D C37D C32D . . 111.3(5) ?
F5H C38D F6H . . 118.3(13) ?
F4D C38D F5D . . 107.5(10) ?
F4D C38D F6D . . 108.5(8) ?
F5D C38D F6D . . 99.6(7) ?
F5H C38D F4H . . 104.6(13) ?
F6H C38D F4H . . 95.7(12) ?
F4D C38D C34D . . 116.5(8) ?
F5H C38D C34D . . 116.2(12) ?
F6H C38D C34D . . 111.2(8) ?
F5D C38D C34D . . 110.6(7) ?
F6D C38D C34D . . 112.7(6) ?
F4H C38D C34D . . 107.9(8) ?
F9D C39D F7D . . 106.7(5) ?
F9D C39D F8D . . 106.0(5) ?
F7D C39D F8D . . 106.0(5) ?
F9D C39D C36D . . 114.3(5) ?
F7D C39D C36D . . 112.0(5) ?
F8D C39D C36D . . 111.2(5) ?
C42D C41D C46D . . 122.3(6) ?
C42D C41D N1D . . 119.5(5) ?
C46D C41D N1D . . 118.2(5) ?
C43D C42D C41D . . 117.6(6) ?
C43D C42D C47D . . 121.3(6) ?
C41D C42D C47D . . 121.1(5) ?
C44D C43D C42D . . 121.1(7) ?
C44D C43D H43D . . 119.5 ?
C42D C43D H43D . . 119.5 ?
C43D C44D C45D . . 120.2(7) ?
C43D C44D H44D . . 119.9 ?
C45D C44D H44D . . 119.9 ?
C46D C45D C44D . . 121.0(7) ?
C46D C45D H45D . . 119.5 ?
C44D C45D H45D . . 119.5 ?
C45D C46D C41D . . 117.8(7) ?
C45D C46D C48D . . 121.0(6) ?
C41D C46D C48D . . 121.2(6) ?
C42D C47D H47J . . 109.5 ?
C42D C47D H47K . . 109.5 ?
H47J C47D H47K . . 109.5 ?
C42D C47D H47L . . 109.5 ?
H47J C47D H47L . . 109.5 ?
H47K C47D H47L . . 109.5 ?
C46D C48D H48J . . 109.5 ?
C46D C48D H48K . . 109.5 ?
H48J C48D H48K . . 109.5 ?
C46D C48D H48L . . 109.5 ?
H48J C48D H48L . . 109.5 ?
H48K C48D H48L . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1A C1A . 1.358(8) ?
N1A C41A . 1.425(8) ?
N1A C3A . 1.475(7) ?
N1B C1B . 1.355(7) ?
N1B C41B . 1.430(7) ?
N1B C3B . 1.460(6) ?
N1C C1C . 1.372(7) ?
N1C C41C . 1.426(7) ?
N1C C3C . 1.473(7) ?
N1D C1D . 1.354(7) ?
N1D C41D . 1.433(7) ?
N1D C3D . 1.462(6) ?
B1A C2A . 1.483(9) ?
B1A C3A . 1.583(10) ?
B1A C31A . 1.599(9) ?
B1B C2B . 1.491(8) ?
B1B C3B . 1.557(9) ?
B1B C31B . 1.586(9) ?
B1C C2C . 1.490(9) ?
B1C C3C . 1.573(9) ?
B1C C31C . 1.596(9) ?
B1D C2D . 1.498(8) ?
B1D C3D . 1.571(9) ?
B1D C31D . 1.581(8) ?
C1A C2A . 1.384(9) ?
C1A C11A . 1.492(8) ?
C2A C21A . 1.501(9) ?
C3A H301 . 0.99 ?
C3A H302 . 0.99 ?
C11A C13A . 1.494(9) ?
C11A C12A . 1.505(9) ?
C11A H11A . 1.0 ?
C12A C13A . 1.489(9) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C21A C22A . 1.492(9) ?
C21A C23A . 1.501(11) ?
C21A H21A . 1.0 ?
C22A C23A . 1.489(10) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C31A C32A . 1.403(8) ?
C31A C36A . 1.412(8) ?
C32A C33A . 1.387(8) ?
C32A C37A . 1.503(8) ?
C33A C34A . 1.392(8) ?
C33A H33A . 0.95 ?
C34A C35A . 1.383(9) ?
C34A C38E . 1.488(16) ?
C34A C38A . 1.488(15) ?
C38A F6A . 1.328(15) ?
C38A F4A . 1.342(15) ?
C38A F5A . 1.345(14) ?
C38E F6E . 1.330(15) ?
C38E F4E . 1.337(15) ?
C38E F5E . 1.345(15) ?
C35A C36A . 1.394(8) ?
C35A H35A . 0.95 ?
C36A C39A . 1.475(16) ?
C36A C39E . 1.475(15) ?
C39A F8A . 1.334(15) ?
C39A F9A . 1.337(15) ?
C39A F7A . 1.347(15) ?
C39E F8E . 1.331(15) ?
C39E F9E . 1.340(15) ?
C39E F7E . 1.347(15) ?
C37A F3A . 1.333(7) ?
C37A F1A . 1.336(7) ?
C37A F2A . 1.344(7) ?
C41A C42A . 1.388(9) ?
C41A C46A . 1.405(9) ?
C42A C43A . 1.419(10) ?
C42A C47A . 1.503(9) ?
C43A C44A . 1.382(10) ?
C43A H43A . 0.95 ?
C44A C45A . 1.359(10) ?
C44A H44A . 0.95 ?
C45A C46A . 1.383(9) ?
C45A H45A . 0.95 ?
C46A C48A . 1.492(10) ?
C47A H47A . 0.98 ?
C47A H47B . 0.98 ?
C47A H47C . 0.98 ?
C48A H48A . 0.98 ?
C48A H48B . 0.98 ?
C48A H48C . 0.98 ?
C1B C2B . 1.402(8) ?
C1B C11B . 1.475(7) ?
C2B C21B . 1.493(8) ?
C3B H311 . 0.99 ?
C3B H312 . 0.99 ?
C11B C13B . 1.501(8) ?
C11B C12B . 1.520(7) ?
C11B H11B . 1.0 ?
C12B C13B . 1.485(9) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C13B H13C . 0.99 ?
C13B H13D . 0.99 ?
C21B C23B . 1.503(8) ?
C21B C22B . 1.506(8) ?
C21B H21B . 1.0 ?
C22B C23B . 1.494(8) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B H23C . 0.99 ?
C23B H23D . 0.99 ?
C31B C32B . 1.414(8) ?
C31B C36B . 1.414(8) ?
C32B C33B . 1.383(8) ?
C32B C37B . 1.488(9) ?
C33B C34B . 1.375(9) ?
C33B H33B . 0.95 ?
C34B C35B . 1.384(8) ?
C34B C38B . 1.489(9) ?
C35B C36B . 1.380(8) ?
C35B H35B . 0.95 ?
C36B C39B . 1.506(8) ?
C37B F1B . 1.317(7) ?
C37B F2B . 1.351(7) ?
C37B F3B . 1.352(7) ?
C38B F4F . 1.232(13) ?
C38B F5B . 1.301(9) ?
C38B F6B . 1.301(12) ?
C38B F6F . 1.344(15) ?
C38B F5F . 1.412(12) ?
C38B F4B . 1.413(9) ?
C39B F7B . 1.330(6) ?
C39B F8B . 1.329(7) ?
C39B F9B . 1.347(6) ?
C41B C42B . 1.388(8) ?
C41B C46B . 1.389(8) ?
C42B C43B . 1.375(9) ?
C42B C47B . 1.509(9) ?
C43B C44B . 1.399(9) ?
C43B H43B . 0.95 ?
C44B C45B . 1.351(9) ?
C44B H44B . 0.95 ?
C45B C46B . 1.386(8) ?
C45B H45B . 0.95 ?
C46B C48B . 1.509(8) ?
C47B H47D . 0.98 ?
C47B H47E . 0.98 ?
C47B H47F . 0.98 ?
C48B H48D . 0.98 ?
C48B H48E . 0.98 ?
C48B H48F . 0.98 ?
C1C C2C . 1.390(8) ?
C1C C11C . 1.483(8) ?
C2C C21C . 1.483(9) ?
C3C H321 . 0.99 ?
C3C H322 . 0.99 ?
C11C C12C . 1.482(8) ?
C11C C13C . 1.507(9) ?
C11C H11C . 1.0 ?
C12C C13C . 1.481(10) ?
C12C H12E . 0.99 ?
C12C H12F . 0.99 ?
C13C H13E . 0.99 ?
C13C H13F . 0.99 ?
C21C C23C . 1.493(10) ?
C21C C22C . 1.503(9) ?
C21C H21C . 1.0 ?
C22C C23C . 1.483(10) ?
C22C H22E . 0.99 ?
C22C H22F . 0.99 ?
C23C H23E . 0.99 ?
C23C H23F . 0.99 ?
C31C C36C . 1.413(8) ?
C31C C32C . 1.416(8) ?
C32C C33C . 1.377(8) ?
C32C C37C . 1.479(9) ?
C33C C34C . 1.387(8) ?
C33C H33C . 0.95 ?
C34C C35C . 1.401(8) ?
C34C C38C . 1.482(8) ?
C35C C36C . 1.386(8) ?
C35C H35C . 0.95 ?
C36C C39C . 1.508(8) ?
C37C F2C . 1.330(7) ?
C37C F3C . 1.335(7) ?
C37C F1C . 1.350(8) ?
C38C F5C . 1.330(7) ?
C38C F6C . 1.343(7) ?
C38C F4C . 1.357(7) ?
C39C F8C . 1.329(7) ?
C39C F9C . 1.335(7) ?
C39C F7C . 1.340(7) ?
C41C C46C . 1.386(9) ?
C41C C42C . 1.392(8) ?
C42C C43C . 1.399(10) ?
C42C C47C . 1.498(10) ?
C43C C44C . 1.353(11) ?
C43C H43C . 0.95 ?
C44C C45C . 1.378(11) ?
C44C H44C . 0.95 ?
C45C C46C . 1.387(9) ?
C45C H45C . 0.95 ?
C46C C48C . 1.516(9) ?
C47C H47G . 0.98 ?
C47C H47H . 0.98 ?
C47C H47I . 0.98 ?
C48C H48G . 0.98 ?
C48C H48H . 0.98 ?
C48C H48I . 0.98 ?
C1D C2D . 1.377(7) ?
C1D C11D . 1.489(7) ?
C2D C21D . 1.488(8) ?
C3D H331 . 0.99 ?
C3D H332 . 0.99 ?
C11D C13D . 1.492(8) ?
C11D C12D . 1.492(8) ?
C11D H11D . 1.0 ?
C12D C13D . 1.465(8) ?
C12D H12G . 0.99 ?
C12D H12H . 0.99 ?
C13D H13G . 0.99 ?
C13D H13H . 0.99 ?
C21D C22D . 1.503(8) ?
C21D C23D . 1.505(8) ?
C21D H21D . 1.0 ?
C22D C23D . 1.497(9) ?
C22D H22G . 0.99 ?
C22D H22H . 0.99 ?
C23D H23G . 0.99 ?
C23D H23H . 0.99 ?
C31D C36D . 1.417(8) ?
C31D C32D . 1.419(8) ?
C32D C33D . 1.386(8) ?
C32D C37D . 1.503(8) ?
C33D C34D . 1.379(8) ?
C33D H33D . 0.95 ?
C34D C35D . 1.383(8) ?
C34D C38D . 1.486(9) ?
C35D C36D . 1.373(8) ?
C35D H35D . 0.95 ?
C36D C39D . 1.504(8) ?
C37D F1D . 1.325(7) ?
C37D F3D . 1.332(7) ?
C37D F2D . 1.345(7) ?
C38D F4D . 1.261(11) ?
C38D F5H . 1.270(14) ?
C38D F6H . 1.338(12) ?
C38D F5D . 1.346(11) ?
C38D F6D . 1.358(9) ?
C38D F4H . 1.382(14) ?
C39D F9D . 1.325(7) ?
C39D F7D . 1.330(7) ?
C39D F8D . 1.346(7) ?
C41D C42D . 1.388(8) ?
C41D C46D . 1.402(8) ?
C42D C43D . 1.390(8) ?
C42D C47D . 1.501(8) ?
C43D C44D . 1.375(10) ?
C43D H43D . 0.95 ?
C44D C45D . 1.380(10) ?
C44D H44D . 0.95 ?
C45D C46D . 1.375(9) ?
C45D H45D . 0.95 ?
C46D C48D . 1.508(9) ?
C47D H47J . 0.98 ?
C47D H47K . 0.98 ?
C47D H47L . 0.98 ?
C48D H48J . 0.98 ?
C48D H48K . 0.98 ?
C48D H48L . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C41A N1A C1A C2A . . . . 176.1(6) ?
C3A N1A C1A C2A . . . . 1.2(7) ?
C41A N1A C1A C11A . . . . -2.5(9) ?
C3A N1A C1A C11A . . . . -177.4(5) ?
N1A C1A C2A B1A . . . . -1.5(8) ?
C11A C1A C2A B1A . . . . 177.0(6) ?
N1A C1A C2A C21A . . . . 176.0(6) ?
C11A C1A C2A C21A . . . . -5.5(10) ?
C3A B1A C2A C1A . . . . 1.2(7) ?
C31A B1A C2A C1A . . . . -174.8(6) ?
C3A B1A C2A C21A . . . . -175.9(7) ?
C31A B1A C2A C21A . . . . 8.1(13) ?
C1A N1A C3A B1A . . . . -0.4(6) ?
C41A N1A C3A B1A . . . . -175.5(6) ?
C2A B1A C3A N1A . . . . -0.5(7) ?
C31A B1A C3A N1A . . . . 175.9(6) ?
N1A C1A C11A C13A . . . . -45.4(9) ?
C2A C1A C11A C13A . . . . 136.2(7) ?
N1A C1A C11A C12A . . . . -117.0(7) ?
C2A C1A C11A C12A . . . . 64.6(9) ?
C1A C11A C12A C13A . . . . 114.5(7) ?
C1A C11A C13A C12A . . . . -107.4(7) ?
C1A C2A C21A C22A . . . . -169.7(7) ?
B1A C2A C21A C22A . . . . 7.1(12) ?
C1A C2A C21A C23A . . . . -98.8(8) ?
B1A C2A C21A C23A . . . . 78.0(10) ?
C2A C21A C22A C23A . . . . 108.2(8) ?
C2A C21A C23A C22A . . . . -112.0(7) ?
C2A B1A C31A C32A . . . . 72.9(10) ?
C3A B1A C31A C32A . . . . -102.4(7) ?
C2A B1A C31A C36A . . . . -106.6(8) ?
C3A B1A C31A C36A . . . . 78.1(9) ?
C36A C31A C32A C33A . . . . 0.6(9) ?
B1A C31A C32A C33A . . . . -178.9(6) ?
C36A C31A C32A C37A . . . . -178.9(6) ?
B1A C31A C32A C37A . . . . 1.6(9) ?
C31A C32A C33A C34A . . . . -1.1(9) ?
C37A C32A C33A C34A . . . . 178.4(6) ?
C32A C33A C34A C35A . . . . 1.2(9) ?
C32A C33A C34A C38E . . . . -173.1(10) ?
C32A C33A C34A C38A . . . . 178.7(9) ?
C35A C34A C38A F6A . . . . 9.7(18) ?
C33A C34A C38A F6A . . . . -167.5(13) ?
C35A C34A C38A F4A . . . . 131.7(12) ?
C33A C34A C38A F4A . . . . -45.5(17) ?
C35A C34A C38A F5A . . . . -108.8(14) ?
C33A C34A C38A F5A . . . . 73.9(17) ?
C35A C34A C38E F6E . . . . -13.(2) ?
C33A C34A C38E F6E . . . . 161.1(14) ?
C35A C34A C38E F4E . . . . 111.6(14) ?
C33A C34A C38E F4E . . . . -73.9(18) ?
C35A C34A C38E F5E . . . . -135.2(17) ?
C33A C34A C38E F5E . . . . 39.(2) ?
C33A C34A C35A C36A . . . . -0.8(9) ?
C38E C34A C35A C36A . . . . 174.0(10) ?
C38A C34A C35A C36A . . . . -178.0(10) ?
C34A C35A C36A C31A . . . . 0.4(9) ?
C34A C35A C36A C39A . . . . -179.3(10) ?
C34A C35A C36A C39E . . . . -176.9(11) ?
C32A C31A C36A C35A . . . . -0.3(9) ?
B1A C31A C36A C35A . . . . 179.2(6) ?
C32A C31A C36A C39A . . . . 179.4(11) ?
B1A C31A C36A C39A . . . . -1.1(13) ?
C32A C31A C36A C39E . . . . 177.0(11) ?
B1A C31A C36A C39E . . . . -3.5(13) ?
C35A C36A C39A F8A . . . . 86.(2) ?
C31A C36A C39A F8A . . . . -94.(2) ?
C35A C36A C39A F9A . . . . -154.3(19) ?
C31A C36A C39A F9A . . . . 26.(2) ?
C35A C36A C39A F7A . . . . -33.(2) ?
C31A C36A C39A F7A . . . . 146.9(17) ?
C35A C36A C39E F8E . . . . 103.0(19) ?
C31A C36A C39E F8E . . . . -74.(2) ?
C35A C36A C39E F9E . . . . -133.8(19) ?
C31A C36A C39E F9E . . . . 49.(2) ?
C35A C36A C39E F7E . . . . -14.(2) ?
C31A C36A C39E F7E . . . . 169.(2) ?
C33A C32A C37A F3A . . . . -14.2(8) ?
C31A C32A C37A F3A . . . . 165.4(5) ?
C33A C32A C37A F1A . . . . -135.6(6) ?
C31A C32A C37A F1A . . . . 44.0(8) ?
C33A C32A C37A F2A . . . . 104.9(6) ?
C31A C32A C37A F2A . . . . -75.5(7) ?
C1A N1A C41A C42A . . . . -72.5(8) ?
C3A N1A C41A C42A . . . . 101.8(7) ?
C1A N1A C41A C46A . . . . 104.4(7) ?
C3A N1A C41A C46A . . . . -81.3(8) ?
C46A C41A C42A C43A . . . . -1.9(9) ?
N1A C41A C42A C43A . . . . 174.9(5) ?
C46A C41A C42A C47A . . . . 178.6(6) ?
N1A C41A C42A C47A . . . . -4.6(9) ?
C41A C42A C43A C44A . . . . -0.4(9) ?
C47A C42A C43A C44A . . . . 179.1(6) ?
C42A C43A C44A C45A . . . . 3.6(10) ?
C43A C44A C45A C46A . . . . -4.6(10) ?
C44A C45A C46A C41A . . . . 2.3(10) ?
C44A C45A C46A C48A . . . . -179.1(6) ?
C42A C41A C46A C45A . . . . 1.0(9) ?
N1A C41A C46A C45A . . . . -175.8(5) ?
C42A C41A C46A C48A . . . . -177.5(6) ?
N1A C41A C46A C48A . . . . 5.7(9) ?
C41B N1B C1B C2B . . . . -179.7(5) ?
C3B N1B C1B C2B . . . . -0.1(7) ?
C41B N1B C1B C11B . . . . -2.7(8) ?
C3B N1B C1B C11B . . . . 176.9(5) ?
N1B C1B C2B B1B . . . . 2.0(7) ?
C11B C1B C2B B1B . . . . -174.4(6) ?
N1B C1B C2B C21B . . . . -176.9(5) ?
C11B C1B C2B C21B . . . . 6.6(9) ?
C3B B1B C2B C1B . . . . -3.0(6) ?
C31B B1B C2B C1B . . . . 172.7(6) ?
C3B B1B C2B C21B . . . . 175.9(5) ?
C31B B1B C2B C21B . . . . -8.4(10) ?
C1B N1B C3B B1B . . . . -1.8(6) ?
C41B N1B C3B B1B . . . . 177.8(5) ?
C2B B1B C3B N1B . . . . 2.9(6) ?
C31B B1B C3B N1B . . . . -173.0(5) ?
N1B C1B C11B C13B . . . . 161.9(5) ?
C2B C1B C11B C13B . . . . -21.7(10) ?
N1B C1B C11B C12B . . . . -127.4(6) ?
C2B C1B C11B C12B . . . . 49.0(9) ?
C1B C11B C12B C13B . . . . -115.7(6) ?
C1B C11B C13B C12B . . . . 105.8(6) ?
C1B C2B C21B C23B . . . . 92.2(7) ?
B1B C2B C21B C23B . . . . -86.4(8) ?
C1B C2B C21B C22B . . . . 163.7(5) ?
B1B C2B C21B C22B . . . . -15.0(9) ?
C2B C21B C22B C23B . . . . -111.1(6) ?
C2B C21B C23B C22B . . . . 110.4(6) ?
C2B B1B C31B C32B . . . . 105.2(7) ?
C3B B1B C31B C32B . . . . -79.8(8) ?
C2B B1B C31B C36B . . . . -72.8(9) ?
C3B B1B C31B C36B . . . . 102.1(7) ?
C36B C31B C32B C33B . . . . 2.5(9) ?
B1B C31B C32B C33B . . . . -175.7(6) ?
C36B C31B C32B C37B . . . . -178.2(5) ?
B1B C31B C32B C37B . . . . 3.6(9) ?
C31B C32B C33B C34B . . . . -0.4(9) ?
C37B C32B C33B C34B . . . . -179.7(6) ?
C32B C33B C34B C35B . . . . -1.6(10) ?
C32B C33B C34B C38B . . . . 176.8(6) ?
C33B C34B C35B C36B . . . . 1.3(9) ?
C38B C34B C35B C36B . . . . -177.2(6) ?
C34B C35B C36B C31B . . . . 1.1(9) ?
C34B C35B C36B C39B . . . . 179.1(6) ?
C32B C31B C36B C35B . . . . -2.8(9) ?
B1B C31B C36B C35B . . . . 175.4(6) ?
C32B C31B C36B C39B . . . . 179.1(5) ?
B1B C31B C36B C39B . . . . -2.6(8) ?
C33B C32B C37B F1B . . . . 132.8(6) ?
C31B C32B C37B F1B . . . . -46.6(8) ?
C33B C32B C37B F2B . . . . -105.5(6) ?
C31B C32B C37B F2B . . . . 75.1(7) ?
C33B C32B C37B F3B . . . . 12.0(9) ?
C31B C32B C37B F3B . . . . -167.4(5) ?
C33B C34B C38B F4F . . . . 74.1(19) ?
C35B C34B C38B F4F . . . . -107.5(18) ?
C33B C34B C38B F5B . . . . 149.8(10) ?
C35B C34B C38B F5B . . . . -31.7(12) ?
C33B C34B C38B F6B . . . . -77.1(11) ?
C35B C34B C38B F6B . . . . 101.3(11) ?
C33B C34B C38B F6F . . . . -57.0(15) ?
C35B C34B C38B F6F . . . . 121.5(14) ?
C33B C34B C38B F5F . . . . -161.1(12) ?
C35B C34B C38B F5F . . . . 17.3(13) ?
C33B C34B C38B F4B . . . . 37.1(10) ?
C35B C34B C38B F4B . . . . -144.5(7) ?
C35B C36B C39B F7B . . . . 18.5(8) ?
C31B C36B C39B F7B . . . . -163.3(5) ?
C35B C36B C39B F8B . . . . 140.3(5) ?
C31B C36B C39B F8B . . . . -41.5(7) ?
C35B C36B C39B F9B . . . . -99.7(6) ?
C31B C36B C39B F9B . . . . 78.5(7) ?
C1B N1B C41B C42B . . . . -93.3(7) ?
C3B N1B C41B C42B . . . . 87.2(7) ?
C1B N1B C41B C46B . . . . 87.2(7) ?
C3B N1B C41B C46B . . . . -92.3(6) ?
C46B C41B C42B C43B . . . . -1.6(9) ?
N1B C41B C42B C43B . . . . 178.9(5) ?
C46B C41B C42B C47B . . . . -178.1(6) ?
N1B C41B C42B C47B . . . . 2.5(8) ?
C41B C42B C43B C44B . . . . 1.8(9) ?
C47B C42B C43B C44B . . . . 178.2(6) ?
C42B C43B C44B C45B . . . . -0.9(9) ?
C43B C44B C45B C46B . . . . -0.2(9) ?
C42B C41B C46B C45B . . . . 0.5(8) ?
N1B C41B C46B C45B . . . . -180.0(5) ?
C42B C41B C46B C48B . . . . 179.8(5) ?
N1B C41B C46B C48B . . . . -0.7(8) ?
C44B C45B C46B C41B . . . . 0.4(9) ?
C44B C45B C46B C48B . . . . -178.9(6) ?
C41C N1C C1C C2C . . . . -170.3(6) ?
C3C N1C C1C C2C . . . . -1.4(7) ?
C41C N1C C1C C11C . . . . 9.8(9) ?
C3C N1C C1C C11C . . . . 178.8(5) ?
N1C C1C C2C C21C . . . . -175.5(5) ?
C11C C1C C2C C21C . . . . 4.3(9) ?
N1C C1C C2C B1C . . . . 0.6(7) ?
C11C C1C C2C B1C . . . . -179.5(6) ?
C3C B1C C2C C1C . . . . 0.3(7) ?
C31C B1C C2C C1C . . . . 179.4(6) ?
C3C B1C C2C C21C . . . . 175.7(6) ?
C31C B1C C2C C21C . . . . -5.2(12) ?
C1C N1C C3C B1C . . . . 1.4(6) ?
C41C N1C C3C B1C . . . . 170.9(5) ?
C2C B1C C3C N1C . . . . -1.0(7) ?
C31C B1C C3C N1C . . . . 179.8(6) ?
N1C C1C C11C C12C . . . . 41.3(9) ?
C2C C1C C11C C12C . . . . -138.6(7) ?
N1C C1C C11C C13C . . . . 112.5(7) ?
C2C C1C C11C C13C . . . . -67.4(8) ?
C1C C11C C12C C13C . . . . 106.0(7) ?
C1C C11C C13C C12C . . . . -115.6(6) ?
C1C C2C C21C C23C . . . . 97.7(8) ?
B1C C2C C21C C23C . . . . -77.2(10) ?
C1C C2C C21C C22C . . . . 168.6(6) ?
B1C C2C C21C C22C . . . . -6.3(11) ?
C2C C21C C22C C23C . . . . -110.5(8) ?
C2C C21C C23C C22C . . . . 110.2(7) ?
C2C B1C C31C C36C . . . . -73.8(9) ?
C3C B1C C31C C36C . . . . 105.2(7) ?
C2C B1C C31C C32C . . . . 104.5(8) ?
C3C B1C C31C C32C . . . . -76.6(8) ?
C36C C31C C32C C33C . . . . 1.3(8) ?
B1C C31C C32C C33C . . . . -177.1(6) ?
C36C C31C C32C C37C . . . . -179.0(6) ?
B1C C31C C32C C37C . . . . 2.7(9) ?
C31C C32C C33C C34C . . . . 0.3(9) ?
C37C C32C C33C C34C . . . . -179.4(6) ?
C32C C33C C34C C35C . . . . -2.3(8) ?
C32C C33C C34C C38C . . . . 179.3(5) ?
C33C C34C C35C C36C . . . . 2.6(8) ?
C38C C34C C35C C36C . . . . -179.0(5) ?
C34C C35C C36C C31C . . . . -0.9(8) ?
C34C C35C C36C C39C . . . . 177.1(5) ?
C32C C31C C36C C35C . . . . -1.0(8) ?
B1C C31C C36C C35C . . . . 177.4(6) ?
C32C C31C C36C C39C . . . . -179.0(5) ?
B1C C31C C36C C39C . . . . -0.5(8) ?
C33C C32C C37C F2C . . . . 144.0(6) ?
C31C C32C C37C F2C . . . . -35.7(9) ?
C33C C32C C37C F3C . . . . 22.4(8) ?
C31C C32C C37C F3C . . . . -157.3(5) ?
C33C C32C C37C F1C . . . . -95.7(7) ?
C31C C32C C37C F1C . . . . 84.5(7) ?
C33C C34C C38C F5C . . . . -160.0(5) ?
C35C C34C C38C F5C . . . . 21.7(8) ?
C33C C34C C38C F6C . . . . 78.5(7) ?
C35C C34C C38C F6C . . . . -99.9(6) ?
C33C C34C C38C F4C . . . . -39.5(7) ?
C35C C34C C38C F4C . . . . 142.2(5) ?
C35C C36C C39C F8C . . . . 140.2(5) ?
C31C C36C C39C F8C . . . . -41.7(7) ?
C35C C36C C39C F9C . . . . -98.6(6) ?
C31C C36C C39C F9C . . . . 79.5(7) ?
C35C C36C C39C F7C . . . . 20.2(7) ?
C31C C36C C39C F7C . . . . -161.7(5) ?
C1C N1C C41C C46C . . . . 72.0(8) ?
C3C N1C C41C C46C . . . . -95.6(7) ?
C1C N1C C41C C42C . . . . -110.1(7) ?
C3C N1C C41C C42C . . . . 82.2(7) ?
C46C C41C C42C C43C . . . . -3.3(9) ?
N1C C41C C42C C43C . . . . 179.0(5) ?
C46C C41C C42C C47C . . . . 178.5(6) ?
N1C C41C C42C C47C . . . . 0.7(9) ?
C41C C42C C43C C44C . . . . 1.1(10) ?
C47C C42C C43C C44C . . . . 179.4(7) ?
C42C C43C C44C C45C . . . . 0.9(11) ?
C43C C44C C45C C46C . . . . -1.0(10) ?
C42C C41C C46C C45C . . . . 3.2(9) ?
N1C C41C C46C C45C . . . . -179.1(5) ?
C42C C41C C46C C48C . . . . -176.9(6) ?
N1C C41C C46C C48C . . . . 0.9(9) ?
C44C C45C C46C C41C . . . . -1.0(9) ?
C44C C45C C46C C48C . . . . 179.0(6) ?
C41D N1D C1D C2D . . . . 173.4(5) ?
C3D N1D C1D C2D . . . . 1.2(7) ?
C41D N1D C1D C11D . . . . -5.4(8) ?
C3D N1D C1D C11D . . . . -177.6(5) ?
N1D C1D C2D C21D . . . . 176.5(5) ?
C11D C1D C2D C21D . . . . -4.7(8) ?
N1D C1D C2D B1D . . . . -1.1(7) ?
C11D C1D C2D B1D . . . . 177.6(5) ?
C3D B1D C2D C1D . . . . 0.6(6) ?
C31D B1D C2D C1D . . . . -177.9(6) ?
C3D B1D C2D C21D . . . . -176.6(6) ?
C31D B1D C2D C21D . . . . 4.9(11) ?
C1D N1D C3D B1D . . . . -0.7(6) ?
C41D N1D C3D B1D . . . . -173.3(5) ?
C2D B1D C3D N1D . . . . 0.0(6) ?
C31D B1D C3D N1D . . . . 178.7(5) ?
N1D C1D C11D C13D . . . . -118.3(6) ?
C2D C1D C11D C13D . . . . 63.1(8) ?
N1D C1D C11D C12D . . . . -47.7(8) ?
C2D C1D C11D C12D . . . . 133.6(6) ?
C1D C11D C12D C13D . . . . -106.5(6) ?
C1D C11D C13D C12D . . . . 114.7(6) ?
C1D C2D C21D C22D . . . . -173.5(5) ?
B1D C2D C21D C22D . . . . 3.5(10) ?
C1D C2D C21D C23D . . . . -102.1(6) ?
B1D C2D C21D C23D . . . . 74.8(8) ?
C2D C21D C22D C23D . . . . 110.1(6) ?
C2D C21D C23D C22D . . . . -111.0(6) ?
C2D B1D C31D C36D . . . . -105.1(7) ?
C3D B1D C31D C36D . . . . 76.6(8) ?
C2D B1D C31D C32D . . . . 77.3(9) ?
C3D B1D C31D C32D . . . . -101.0(7) ?
C36D C31D C32D C33D . . . . 0.8(8) ?
B1D C31D C32D C33D . . . . 178.7(5) ?
C36D C31D C32D C37D . . . . 179.5(5) ?
B1D C31D C32D C37D . . . . -2.6(8) ?
C31D C32D C33D C34D . . . . -0.2(9) ?
C37D C32D C33D C34D . . . . -178.9(6) ?
C32D C33D C34D C35D . . . . -1.0(9) ?
C32D C33D C34D C38D . . . . 179.3(6) ?
C33D C34D C35D C36D . . . . 1.5(9) ?
C38D C34D C35D C36D . . . . -178.8(6) ?
C34D C35D C36D C31D . . . . -0.9(9) ?
C34D C35D C36D C39D . . . . -178.7(6) ?
C32D C31D C36D C35D . . . . -0.3(8) ?
B1D C31D C36D C35D . . . . -178.1(6) ?
C32D C31D C36D C39D . . . . 177.5(5) ?
B1D C31D C36D C39D . . . . -0.3(9) ?
C33D C32D C37D F1D . . . . -137.8(5) ?
C31D C32D C37D F1D . . . . 43.5(7) ?
C33D C32D C37D F3D . . . . -16.4(8) ?
C31D C32D C37D F3D . . . . 164.9(5) ?
C33D C32D C37D F2D . . . . 101.8(6) ?
C31D C32D C37D F2D . . . . -77.0(7) ?
C33D C34D C38D F4D . . . . -65.3(13) ?
C35D C34D C38D F4D . . . . 115.1(12) ?
C33D C34D C38D F5H . . . . 85.3(14) ?
C35D C34D C38D F5H . . . . -94.4(14) ?
C33D C34D C38D F6H . . . . -135.4(15) ?
C35D C34D C38D F6H . . . . 45.0(16) ?
C33D C34D C38D F5D . . . . 57.9(10) ?
C35D C34D C38D F5D . . . . -121.8(9) ?
C33D C34D C38D F6D . . . . 168.3(8) ?
C35D C34D C38D F6D . . . . -11.3(10) ?
C33D C34D C38D F4H . . . . -31.7(12) ?
C35D C34D C38D F4H . . . . 148.7(10) ?
C35D C36D C39D F9D . . . . -145.7(6) ?
C31D C36D C39D F9D . . . . 36.4(8) ?
C35D C36D C39D F7D . . . . 92.8(7) ?
C31D C36D C39D F7D . . . . -85.1(6) ?
C35D C36D C39D F8D . . . . -25.6(8) ?
C31D C36D C39D F8D . . . . 156.5(5) ?
C1D N1D C41D C42D . . . . -76.4(7) ?
C3D N1D C41D C42D . . . . 94.9(6) ?
C1D N1D C41D C46D . . . . 105.8(6) ?
C3D N1D C41D C46D . . . . -82.9(7) ?
C46D C41D C42D C43D . . . . -2.2(8) ?
N1D C41D C42D C43D . . . . -179.9(5) ?
C46D C41D C42D C47D . . . . 176.3(5) ?
N1D C41D C42D C47D . . . . -1.4(8) ?
C41D C42D C43D C44D . . . . 0.5(8) ?
C47D C42D C43D C44D . . . . -178.0(6) ?
C42D C43D C44D C45D . . . . 0.7(9) ?
C43D C44D C45D C46D . . . . -0.2(9) ?
C44D C45D C46D C41D . . . . -1.4(9) ?
C44D C45D C46D C48D . . . . 179.5(6) ?
C42D C41D C46D C45D . . . . 2.7(8) ?
N1D C41D C46D C45D . . . . -179.6(5) ?
C42D C41D C46D C48D . . . . -178.3(5) ?
N1D C41D C46D C48D . . . . -0.5(8) ?
