#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/78/2017833.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_2017833
loop_
_publ_author_name
'Szlachcic, Paweł'
'Jarosz, Bożena'
'Stadnicka, Katarzyna'
_publ_section_title
;
 1,3,4-Triphenyl-7-trifluoromethyl-1H-pyrazolo[3,4-b]quinoline
 at 293 and 100K
;
_journal_coeditor_code           GG3239
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o488
_journal_page_last               o492
_journal_paper_doi               10.1107/S010827011003297X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H18 F3 N3'
_chemical_formula_moiety         'C29 H18 F3 N3'
_chemical_formula_sum            'C29 H18 F3 N3'
_chemical_formula_weight         465.46
_chemical_melting_point_gt       449
_chemical_melting_point_lt       450.5
_chemical_name_systematic
;
1,3,4-Triphenyl-7-(trifluoromethyl)-1H-pyrazolo[3,4-b]quinoline
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.0675(3)
_cell_length_b                   23.0675(3)
_cell_length_c                   21.7160(4)
_cell_measurement_reflns_used    13580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     10007.2(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25552
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0593P)²+1.453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                6555
_reflns_number_total             7805
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3239.cif
_cod_data_source_block           I_LT
_cod_database_code               2017833
_cod_database_fobs_code          2017833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.47508(11) 0.69073(11) 0.59884(12) 0.0228(5) Uani d . 1 . .
N N2A 0.52713(11) 0.75399(11) 0.58637(11) 0.0232(5) Uani d . 1 . .
C C3A 0.50207(13) 0.79417(13) 0.58257(13) 0.0226(6) Uani d . 1 . .
C C3aA 0.43072(13) 0.75767(13) 0.59263(13) 0.0218(6) Uani d . 1 . .
C C4A 0.37936(13) 0.77217(13) 0.59540(13) 0.0214(6) Uani d . 1 . .
C C4aA 0.31347(13) 0.71672(13) 0.60379(13) 0.0216(6) Uani d . 1 . .
C C5A 0.25606(14) 0.72451(14) 0.60677(15) 0.0271(6) Uani d . 1 . .
H H5A 0.2616 0.7681 0.6046 0.033 Uiso calc R 1 . .
C C6A 0.19366(14) 0.67090(14) 0.61260(15) 0.0277(6) Uani d . 1 . .
H H6A 0.1560 0.6771 0.6137 0.033 Uiso calc R 1 . .
C C7A 0.18460(13) 0.60566(14) 0.61711(14) 0.0241(6) Uani d . 1 . .
C C8A 0.23805(13) 0.59548(13) 0.61628(13) 0.0221(6) Uani d . 1 . .
H H8A 0.2310 0.5514 0.6201 0.026 Uiso calc R 1 . .
C C8aA 0.30403(13) 0.65037(13) 0.60968(13) 0.0219(6) Uani d . 1 . .
N N9A 0.35543(11) 0.63695(11) 0.60936(11) 0.0209(5) Uani d . 1 . .
C C9aA 0.41474(13) 0.69004(13) 0.60152(13) 0.0213(5) Uani d . 1 . .
C C11A 0.48885(13) 0.63769(13) 0.60671(14) 0.0227(6) Uani d . 1 . .
C C12A 0.45043(14) 0.58513(14) 0.64681(15) 0.0290(6) Uani d . 1 . .
H H12A 0.4144 0.5840 0.6690 0.035 Uiso calc R 1 . .
C C13A 0.46576(15) 0.53432(15) 0.65371(16) 0.0334(7) Uani d . 1 . .
H H13A 0.4397 0.4982 0.6808 0.040 Uiso calc R 1 . .
C C14A 0.51835(15) 0.53551(14) 0.62172(16) 0.0325(7) Uani d . 1 . .
H H14A 0.5283 0.5005 0.6268 0.039 Uiso calc R 1 . .
C C15A 0.55634(15) 0.58852(14) 0.58202(15) 0.0294(7) Uani d . 1 . .
H H15A 0.5925 0.5897 0.5599 0.035 Uiso calc R 1 . .
C C16A 0.54184(13) 0.64006(14) 0.57433(14) 0.0250(6) Uani d . 1 . .
H H16A 0.5679 0.6763 0.5473 0.030 Uiso calc R 1 . .
C C31A 0.54740(13) 0.86560(13) 0.56728(14) 0.0233(6) Uani d . 1 . .
C C32A 0.60810(14) 0.90242(14) 0.59801(15) 0.0282(6) Uani d . 1 . .
H H32A 0.6188 0.8830 0.6316 0.034 Uiso calc R 1 . .
C C33A 0.65308(15) 0.96747(14) 0.57963(16) 0.0317(7) Uani d . 1 . .
H H33A 0.6946 0.9925 0.6005 0.038 Uiso calc R 1 . .
C C34A 0.63751(15) 0.99577(14) 0.53109(16) 0.0319(7) Uani d . 1 . .
H H34A 0.6686 1.0401 0.5184 0.038 Uiso calc R 1 . .
C C35A 0.57679(15) 0.95998(14) 0.50057(15) 0.0290(6) Uani d . 1 . .
H H35A 0.5661 0.9799 0.4674 0.035 Uiso calc R 1 . .
C C36A 0.53169(14) 0.89479(13) 0.51878(14) 0.0262(6) Uani d . 1 . .
H H36A 0.4900 0.8701 0.4981 0.031 Uiso calc R 1 . .
C C41A 0.39123(13) 0.84154(13) 0.59057(14) 0.0235(6) Uani d . 1 . .
C C42A 0.42936(14) 0.88916(14) 0.63427(15) 0.0273(6) Uani d . 1 . .
H H42A 0.4488 0.8778 0.6673 0.033 Uiso calc R 1 . .
C C43A 0.43926(15) 0.95362(15) 0.62983(16) 0.0320(7) Uani d . 1 . .
H H43A 0.4644 0.9859 0.6605 0.038 Uiso calc R 1 . .
C C44A 0.41250(15) 0.97074(15) 0.58085(17) 0.0349(7) Uani d . 1 . .
H H44A 0.4200 1.0150 0.5777 0.042 Uiso calc R 1 . .
C C45A 0.37488(15) 0.92381(16) 0.53647(17) 0.0355(8) Uani d . 1 . .
H H45A 0.3566 0.9358 0.5029 0.043 Uiso calc R 1 . .
C C46A 0.36395(15) 0.85877(15) 0.54125(15) 0.0292(6) Uani d . 1 . .
H H46A 0.3380 0.8263 0.5110 0.035 Uiso calc R 1 . .
C C70A 0.11435(13) 0.54852(14) 0.62332(15) 0.0261(6) Uani d . 1 . .
F F71A 0.11104(8) 0.48981(8) 0.63168(9) 0.0310(4) Uani d . 1 . .
F F72A 0.07712(8) 0.54213(9) 0.57348(9) 0.0325(4) Uani d . 1 . .
F F73A 0.08226(8) 0.55769(9) 0.67081(9) 0.0360(4) Uani d . 1 . .
N N1B -0.09471(11) 0.85880(11) 0.59793(11) 0.0255(5) Uani d . 1 . .
N N2B -0.08656(11) 0.80461(11) 0.58764(12) 0.0253(5) Uani d . 1 . .
C C3B -0.02450(13) 0.82184(14) 0.60071(13) 0.0239(6) Uani d . 1 . .
C C3aB 0.01228(13) 0.89086(14) 0.62066(13) 0.0231(6) Uani d . 1 . .
C C4B 0.07748(14) 0.93690(14) 0.63805(14) 0.0253(6) Uani d . 1 . .
C C4aB 0.08985(14) 1.00201(14) 0.65442(14) 0.0267(6) Uani d . 1 . .
C C5B 0.15466(15) 1.05500(15) 0.67219(15) 0.0310(7) Uani d . 1 . .
H H5B 0.1911 1.0468 0.6736 0.037 Uiso calc R 1 . .
C C6B 0.16529(16) 1.11661(15) 0.68704(16) 0.0347(7) Uani d . 1 . .
H H6B 0.2086 1.1508 0.6991 0.042 Uiso calc R 1 . .
C C7B 0.11129(16) 1.12997(15) 0.68446(16) 0.0355(7) Uani d . 1 . .
C C8B 0.04902(16) 1.08153(15) 0.66776(15) 0.0337(7) Uani d . 1 . .
H H8B 0.0135 1.0912 0.6667 0.040 Uiso calc R 1 . .
C C8aB 0.03635(14) 1.01655(14) 0.65186(14) 0.0275(6) Uani d . 1 . .
N N9B -0.02707(11) 0.97164(11) 0.63395(12) 0.0269(5) Uani d . 1 . .
C C9aB -0.03623(14) 0.91243(14) 0.61836(14) 0.0250(6) Uani d . 1 . .
C C11B -0.15854(14) 0.85227(15) 0.58474(14) 0.0261(6) Uani d . 1 . .
C C12B -0.17083(16) 0.90431(16) 0.59708(15) 0.0328(7) Uani d . 1 . .
H H12B -0.1370 0.9452 0.6143 0.039 Uiso calc R 1 . .
C C13B -0.23398(16) 0.89480(18) 0.58359(17) 0.0391(8) Uani d . 1 . .
H H13B -0.2427 0.9303 0.5913 0.047 Uiso calc R 1 . .
C C14B -0.28352(16) 0.83647(19) 0.55979(16) 0.0401(8) Uani d . 1 . .
H H14B -0.3264 0.8311 0.5516 0.048 Uiso calc R 1 . .
C C15B -0.27073(15) 0.78493(17) 0.54757(16) 0.0374(8) Uani d . 1 . .
H H15B -0.3051 0.7441 0.5308 0.045 Uiso calc R 1 . .
C C16B -0.20841(14) 0.79229(16) 0.55954(15) 0.0309(7) Uani d . 1 . .
H H16B -0.1998 0.7570 0.5507 0.037 Uiso calc R 1 . .
C C31B -0.00615(13) 0.76892(13) 0.59410(13) 0.0236(6) Uani d . 1 . .
C C32B -0.03215(13) 0.72498(14) 0.54441(14) 0.0254(6) Uani d . 1 . .
H H32B -0.0583 0.7313 0.5143 0.031 Uiso calc R 1 . .
C C33B -0.02011(14) 0.67228(14) 0.53864(14) 0.0281(6) Uani d . 1 . .
H H33B -0.0383 0.6424 0.5048 0.034 Uiso calc R 1 . .
C C34B 0.01846(14) 0.66279(14) 0.58218(16) 0.0297(7) Uani d . 1 . .
H H34B 0.0270 0.6267 0.5782 0.036 Uiso calc R 1 . .
C C35B 0.04445(14) 0.70657(14) 0.63159(15) 0.0290(6) Uani d . 1 . .
H H35B 0.0707 0.7001 0.6616 0.035 Uiso calc R 1 . .
C C36B 0.03262(13) 0.75949(14) 0.63777(14) 0.0256(6) Uani d . 1 . .
H H36B 0.0509 0.7893 0.6717 0.031 Uiso calc R 1 . .
C C41B 0.13243(13) 0.92025(13) 0.63877(14) 0.0239(6) Uani d . 1 . .
C C42B 0.15215(14) 0.90282(14) 0.58495(15) 0.0285(6) Uani d . 1 . .
H H42B 0.1306 0.9012 0.5472 0.034 Uiso calc R 1 . .
C C43B 0.20340(15) 0.88768(15) 0.58601(17) 0.0334(7) Uani d . 1 . .
H H43B 0.2172 0.8763 0.5489 0.040 Uiso calc R 1 . .
C C44B 0.23429(14) 0.88916(15) 0.64084(17) 0.0331(7) Uani d . 1 . .
H H44B 0.2696 0.8792 0.6413 0.040 Uiso calc R 1 . .
C C45B 0.21407(14) 0.90510(15) 0.69516(16) 0.0333(7) Uani d . 1 . .
H H45B 0.2345 0.9049 0.7330 0.040 Uiso calc R 1 . .
C C46B 0.16368(14) 0.92147(14) 0.69411(15) 0.0301(7) Uani d . 1 . .
H H46B 0.1505 0.9335 0.7312 0.036 Uiso calc R 1 . .
C C70B 0.12546(19) 1.19915(18) 0.6999(2) 0.0506(10) Uani d . 1 . .
F F71B 0.07191(12) 1.20549(11) 0.69956(18) 0.0854(10) Uani d . 1 . .
F F72B 0.16888(13) 1.24468(10) 0.66027(15) 0.0735(8) Uani d . 1 . .
F F73B 0.15549(15) 1.21986(12) 0.75402(14) 0.0779(8) Uani d . 1 . .
N N1C 0.21603(11) 0.63723(11) 0.44370(12) 0.0251(5) Uani d . 1 . .
N N2C 0.16514(12) 0.57401(11) 0.45843(12) 0.0263(5) Uani d . 1 . .
C C3C 0.19140(14) 0.53525(14) 0.46724(13) 0.0261(6) Uani d . 1 . .
C C3aC 0.26273(14) 0.57290(14) 0.45673(14) 0.0266(6) Uani d . 1 . .
C C4C 0.31663(15) 0.56105(15) 0.45697(14) 0.0282(6) Uani d . 1 . .
C C4aC 0.38111(15) 0.61744(16) 0.44581(14) 0.0306(7) Uani d . 1 . .
C C5C 0.44093(16) 0.61308(19) 0.44329(15) 0.0374(8) Uani d . 1 . .
H H5C 0.4382 0.5711 0.4504 0.045 Uiso calc R 1 . .
C C6C 0.50125(17) 0.6674(2) 0.43101(16) 0.0424(8) Uani d . 1 . .
H H6C 0.5401 0.6630 0.4300 0.051 Uiso calc R 1 . .
C C7C 0.50713(16) 0.73035(18) 0.41961(15) 0.0388(8) Uani d . 1 . .
C C8C 0.45183(15) 0.73745(17) 0.42184(15) 0.0341(7) Uani d . 1 . .
H H8C 0.4563 0.7801 0.4148 0.041 Uiso calc R 1 . .
C C8aC 0.38794(14) 0.68172(16) 0.43450(14) 0.0290(6) Uani d . 1 . .
N N9C 0.33516(12) 0.69271(12) 0.43298(12) 0.0292(5) Uani d . 1 . .
C C9aC 0.27631(14) 0.63882(14) 0.44325(14) 0.0257(6) Uani d . 1 . .
C C11C 0.20281(14) 0.69104(13) 0.43695(13) 0.0241(6) Uani d . 1 . .
C C12C 0.24827(15) 0.74953(15) 0.40795(14) 0.0297(7) Uani d . 1 . .
H H12C 0.2885 0.7539 0.3917 0.036 Uiso calc R 1 . .
C C13C 0.23540(15) 0.80190(14) 0.40250(15) 0.0305(7) Uani d . 1 . .
H H13C 0.2672 0.8422 0.3829 0.037 Uiso calc R 1 . .
C C14C 0.17656(15) 0.79597(14) 0.42539(15) 0.0302(7) Uani d . 1 . .
H H14C 0.1679 0.8320 0.4217 0.036 Uiso calc R 1 . .
C C15C 0.13065(15) 0.73686(15) 0.45361(17) 0.0338(7) Uani d . 1 . .
H H15C 0.0898 0.7320 0.4687 0.041 Uiso calc R 1 . .
C C16C 0.14380(14) 0.68445(14) 0.46018(15) 0.0295(7) Uani d . 1 . .
H H16C 0.1125 0.6444 0.4805 0.035 Uiso calc R 1 . .
C C31C 0.14610(15) 0.46600(14) 0.48854(14) 0.0264(6) Uani d . 1 . .
C C32C 0.07927(15) 0.43127(15) 0.46909(15) 0.0301(7) Uani d . 1 . .
H H32C 0.0646 0.4501 0.4381 0.036 Uiso calc R 1 . .
C C33C 0.03432(17) 0.36999(15) 0.49432(16) 0.0350(7) Uani d . 1 . .
H H33C -0.0112 0.3479 0.4816 0.042 Uiso calc R 1 . .
C C34C 0.05518(17) 0.34063(16) 0.53804(16) 0.0365(8) Uani d . 1 . .
H H34C 0.0241 0.2984 0.5552 0.044 Uiso calc R 1 . .
C C35C 0.12159(17) 0.37305(15) 0.55678(15) 0.0337(7) Uani d . 1 . .
H H35C 0.1364 0.3525 0.5859 0.040 Uiso calc R 1 . .
C C36C 0.16651(16) 0.43585(15) 0.53265(14) 0.0297(6) Uani d . 1 . .
H H36C 0.2116 0.4584 0.5464 0.036 Uiso calc R 1 . .
C C41C 0.30777(15) 0.49393(16) 0.46891(15) 0.0308(7) Uani d . 1 . .
C C42C 0.26466(16) 0.43903(16) 0.43286(15) 0.0333(7) Uani d . 1 . .
H H42C 0.2430 0.4452 0.3983 0.040 Uiso calc R 1 . .
C C43C 0.25330(19) 0.37579(18) 0.44708(19) 0.0445(9) Uani d . 1 . .
H H43C 0.2234 0.3384 0.4228 0.053 Uiso calc R 1 . .
C C44C 0.2859(2) 0.3669(2) 0.4971(2) 0.0545(11) Uani d . 1 . .
H H44C 0.2784 0.3236 0.5069 0.065 Uiso calc R 1 . .
C C45C 0.3290(2) 0.4214(2) 0.5323(2) 0.0556(11) Uani d . 1 . .
H H45C 0.3513 0.4153 0.5664 0.067 Uiso calc R 1 . .
C C46C 0.34018(18) 0.48406(19) 0.51875(17) 0.0428(8) Uani d . 1 . .
H H46C 0.3701 0.5211 0.5434 0.051 Uiso calc R 1 . .
C C70C 0.57422(13) 0.78932(14) 0.40341(9) 0.0488(10) Uani d D 1 . .
F F71C 0.6095(5) 0.7767(4) 0.3621(5) 0.045(2) Uiso d PD 0.342(4) . .
F F72C 0.6148(3) 0.8193(5) 0.4516(2) 0.0364(16) Uiso d PD 0.342(4) . .
F F73C 0.5695(4) 0.8414(3) 0.3804(6) 0.049(3) Uiso d PD 0.342(4) . .
F F71D 0.5853(6) 0.7928(10) 0.34259(17) 0.054(4) Uiso d PD 0.201(10) . .
F F72D 0.6191(5) 0.7754(8) 0.4290(9) 0.066(5) Uiso d PD 0.201(10) . .
F F73D 0.5859(7) 0.8479(4) 0.4258(10) 0.058(4) Uiso d PD 0.201(10) . .
F F71E 0.5907(5) 0.7735(4) 0.3494(3) 0.022(2) Uiso d PD 0.289(11) . .
F F72E 0.6185(4) 0.7948(8) 0.4463(4) 0.063(3) Uiso d PD 0.289(11) . .
F F73E 0.5729(6) 0.8464(4) 0.3965(8) 0.044(4) Uiso d PD 0.289(11) . .
F F71F 0.5731(7) 0.8226(8) 0.3531(6) 0.061(5) Uiso d PD 0.168(8) . .
F F72F 0.6212(4) 0.7728(5) 0.3900(9) 0.039(4) Uiso d PD 0.168(8) . .
F F73F 0.6034(6) 0.8364(6) 0.4469(5) 0.031(3) Uiso d PD 0.168(8) . .
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'
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
N2A N1A C9aA . . 111.1(2) ?
N2A N1A C11A . . 119.0(2) ?
C9aA N1A C11A . . 129.9(2) ?
C3A N2A N1A . . 107.5(2) ?
N2A C3A C3aA . . 110.7(2) ?
N2A C3A C31A . . 118.9(2) ?
C3aA C3A C31A . . 130.4(2) ?
C4A C3aA C9aA . . 118.3(2) ?
C4A C3aA C3A . . 136.9(2) ?
C9aA C3aA C3A . . 104.7(2) ?
C3aA C4A C4aA . . 116.5(2) ?
C3aA C4A C41A . . 122.6(2) ?
C4aA C4A C41A . . 121.0(2) ?
C5A C4aA C4A . . 122.3(2) ?
C5A C4aA C8aA . . 118.3(2) ?
C4A C4aA C8aA . . 119.4(2) ?
C6A C5A C4aA . . 121.3(3) ?
C6A C5A H5A . . 119.4 ?
C4aA C5A H5A . . 119.4 ?
C5A C6A C7A . . 120.1(3) ?
C5A C6A H6A . . 120.0 ?
C7A C6A H6A . . 120.0 ?
C8A C7A C6A . . 121.1(3) ?
C8A C7A C70A . . 121.5(3) ?
C6A C7A C70A . . 117.5(2) ?
C7A C8A C8aA . . 120.4(2) ?
C7A C8A H8A . . 119.8 ?
C8aA C8A H8A . . 119.8 ?
N9A C8aA C8A . . 117.6(2) ?
N9A C8aA C4aA . . 123.6(2) ?
C8A C8aA C4aA . . 118.8(2) ?
C9aA N9A C8aA . . 114.0(2) ?
N9A C9aA N1A . . 126.0(2) ?
N9A C9aA C3aA . . 128.1(2) ?
N1A C9aA C3aA . . 105.9(2) ?
C16A C11A C12A . . 121.1(3) ?
C16A C11A N1A . . 118.5(2) ?
C12A C11A N1A . . 120.4(3) ?
C13A C12A C11A . . 118.8(3) ?
C13A C12A H12A . . 120.6 ?
C11A C12A H12A . . 120.6 ?
C14A C13A C12A . . 121.2(3) ?
C14A C13A H13A . . 119.4 ?
C12A C13A H13A . . 119.4 ?
C13A C14A C15A . . 119.2(3) ?
C13A C14A H14A . . 120.4 ?
C15A C14A H14A . . 120.4 ?
C14A C15A C16A . . 120.6(3) ?
C14A C15A H15A . . 119.7 ?
C16A C15A H15A . . 119.7 ?
C11A C16A C15A . . 119.2(3) ?
C11A C16A H16A . . 120.4 ?
C15A C16A H16A . . 120.4 ?
C32A C31A C36A . . 119.5(3) ?
C32A C31A C3A . . 120.4(3) ?
C36A C31A C3A . . 119.9(2) ?
C33A C32A C31A . . 120.1(3) ?
C33A C32A H32A . . 120.0 ?
C31A C32A H32A . . 120.0 ?
C34A C33A C32A . . 120.0(3) ?
C34A C33A H33A . . 120.0 ?
C32A C33A H33A . . 120.0 ?
C33A C34A C35A . . 120.5(3) ?
C33A C34A H34A . . 119.7 ?
C35A C34A H34A . . 119.7 ?
C34A C35A C36A . . 119.6(3) ?
C34A C35A H35A . . 120.2 ?
C36A C35A H35A . . 120.2 ?
C35A C36A C31A . . 120.2(3) ?
C35A C36A H36A . . 119.9 ?
C31A C36A H36A . . 119.9 ?
C42A C41A C46A . . 119.9(3) ?
C42A C41A C4A . . 120.5(3) ?
C46A C41A C4A . . 119.6(3) ?
C41A C42A C43A . . 120.0(3) ?
C41A C42A H42A . . 120.0 ?
C43A C42A H42A . . 120.0 ?
C44A C43A C42A . . 120.1(3) ?
C44A C43A H43A . . 120.0 ?
C42A C43A H43A . . 120.0 ?
C43A C44A C45A . . 120.5(3) ?
C43A C44A H44A . . 119.8 ?
C45A C44A H44A . . 119.8 ?
C44A C45A C46A . . 119.7(3) ?
C44A C45A H45A . . 120.2 ?
C46A C45A H45A . . 120.2 ?
C45A C46A C41A . . 119.9(3) ?
C45A C46A H46A . . 120.1 ?
C41A C46A H46A . . 120.1 ?
F71A C70A F72A . . 106.9(2) ?
F71A C70A F73A . . 107.4(2) ?
F72A C70A F73A . . 105.2(2) ?
F71A C70A C7A . . 113.2(2) ?
F72A C70A C7A . . 112.0(2) ?
F73A C70A C7A . . 111.6(2) ?
F71A C70A N2C . . 98.37(17) ?
F72A C70A N2C . . 51.35(13) ?
F73A C70A N2C . . 150.05(19) ?
C7A C70A N2C . . 69.99(16) ?
C70A F72A N2C . . 108.65(15) ?
C9aB N1B N2B . . 110.7(2) ?
C9aB N1B C11B . . 131.0(2) ?
N2B N1B C11B . . 118.3(2) ?
C3B N2B N1B . . 108.3(2) ?
N2B C3B C3aB . . 110.4(2) ?
N2B C3B C31B . . 116.5(2) ?
C3aB C3B C31B . . 133.0(2) ?
C4B C3aB C9aB . . 118.5(3) ?
C4B C3aB C3B . . 137.5(3) ?
C9aB C3aB C3B . . 104.0(2) ?
C3aB C4B C4aB . . 116.3(3) ?
C3aB C4B C41B . . 122.5(3) ?
C4aB C4B C41B . . 121.2(2) ?
C4B C4aB C5B . . 122.7(3) ?
C4B C4aB C8aB . . 119.6(3) ?
C5B C4aB C8aB . . 117.7(3) ?
C6B C5B C4aB . . 121.6(3) ?
C6B C5B H5B . . 119.2 ?
C4aB C5B H5B . . 119.2 ?
C5B C6B C7B . . 119.9(3) ?
C5B C6B H6B . . 120.1 ?
C7B C6B H6B . . 120.1 ?
C8B C7B C6B . . 120.8(3) ?
C8B C7B C70B . . 121.0(3) ?
C6B C7B C70B . . 118.2(3) ?
C7B C8B C8aB . . 120.6(3) ?
C7B C8B H8B . . 119.7 ?
C8aB C8B H8B . . 119.7 ?
N9B C8aB C8B . . 116.7(3) ?
N9B C8aB C4aB . . 123.9(3) ?
C8B C8aB C4aB . . 119.4(3) ?
C9aB N9B C8aB . . 114.7(2) ?
N9B C9aB N1B . . 126.5(3) ?
N9B C9aB C3aB . . 127.0(3) ?
N1B C9aB C3aB . . 106.5(2) ?
C12B C11B C16B . . 120.6(3) ?
C12B C11B N1B . . 120.9(3) ?
C16B C11B N1B . . 118.5(2) ?
C11B C12B C13B . . 118.2(3) ?
C11B C12B H12B . . 120.9 ?
C13B C12B H12B . . 120.9 ?
C14B C13B C12B . . 122.2(3) ?
C14B C13B H13B . . 118.9 ?
C12B C13B H13B . . 118.9 ?
C13B C14B C15B . . 119.2(3) ?
C13B C14B H14B . . 120.4 ?
C15B C14B H14B . . 120.4 ?
C16B C15B C14B . . 120.8(3) ?
C16B C15B H15B . . 119.6 ?
C14B C15B H15B . . 119.6 ?
C15B C16B C11B . . 119.1(3) ?
C15B C16B H16B . . 120.5 ?
C11B C16B H16B . . 120.5 ?
C36B C31B C32B . . 119.3(3) ?
C36B C31B C3B . . 122.1(3) ?
C32B C31B C3B . . 118.5(3) ?
C33B C32B C31B . . 120.5(3) ?
C33B C32B H32B . . 119.8 ?
C31B C32B H32B . . 119.8 ?
C32B C33B C34B . . 120.2(3) ?
C32B C33B H33B . . 119.9 ?
C34B C33B H33B . . 119.9 ?
C35B C34B C33B . . 119.3(3) ?
C35B C34B H34B . . 120.3 ?
C33B C34B H34B . . 120.3 ?
C36B C35B C34B . . 120.9(3) ?
C36B C35B H35B . . 119.6 ?
C34B C35B H35B . . 119.6 ?
C35B C36B C31B . . 119.8(3) ?
C35B C36B H36B . . 120.1 ?
C31B C36B H36B . . 120.1 ?
C42B C41B C46B . . 119.5(3) ?
C42B C41B C4B . . 120.6(3) ?
C46B C41B C4B . . 119.9(3) ?
C41B C42B C43B . . 120.2(3) ?
C41B C42B H42B . . 119.9 ?
C43B C42B H42B . . 119.9 ?
C44B C43B C42B . . 120.1(3) ?
C44B C43B H43B . . 119.9 ?
C42B C43B H43B . . 119.9 ?
C43B C44B C45B . . 120.2(3) ?
C43B C44B H44B . . 119.9 ?
C45B C44B H44B . . 119.9 ?
C44B C45B C46B . . 119.8(3) ?
C44B C45B H45B . . 120.1 ?
C46B C45B H45B . . 120.1 ?
C45B C46B C41B . . 120.2(3) ?
C45B C46B H46B . . 119.9 ?
C41B C46B H46B . . 119.9 ?
F71B C70B F73B . . 108.4(4) ?
F71B C70B F72B . . 106.6(3) ?
F73B C70B F72B . . 103.6(3) ?
F71B C70B C7B . . 113.6(3) ?
F73B C70B C7B . . 112.2(3) ?
F72B C70B C7B . . 111.8(3) ?
C9aC N1C N2C . . 110.2(2) ?
C9aC N1C C11C . . 129.1(2) ?
N2C N1C C11C . . 120.4(2) ?
C3C N2C N1C . . 108.3(2) ?
C3C N2C C70A . . 88.18(17) ?
N1C N2C C70A . . 115.17(17) ?
N2C C3C C3aC . . 109.9(2) ?
N2C C3C C31C . . 117.4(3) ?
C3aC C3C C31C . . 132.6(3) ?
C4C C3aC C9aC . . 117.9(3) ?
C4C C3aC C3C . . 137.6(3) ?
C9aC C3aC C3C . . 104.6(2) ?
C3aC C4C C4aC . . 116.4(3) ?
C3aC C4C C41C . . 122.2(3) ?
C4aC C4C C41C . . 121.4(3) ?
C4C C4aC C8aC . . 119.9(3) ?
C4C C4aC C5C . . 123.0(3) ?
C8aC C4aC C5C . . 117.0(3) ?
C6C C5C C4aC . . 121.5(3) ?
C6C C5C H5C . . 119.2 ?
C4aC C5C H5C . . 119.2 ?
C5C C6C C7C . . 120.8(3) ?
C5C C6C H6C . . 119.6 ?
C7C C6C H6C . . 119.6 ?
C8C C7C C6C . . 120.1(3) ?
C8C C7C C70C . . 120.0(3) ?
C6C C7C C70C . . 119.8(3) ?
C7C C8C C8aC . . 120.6(3) ?
C7C C8C H8C . . 119.7 ?
C8aC C8C H8C . . 119.7 ?
N9C C8aC C8C . . 116.6(3) ?
N9C C8aC C4aC . . 123.4(3) ?
C8C C8aC C4aC . . 119.9(3) ?
C9aC N9C C8aC . . 114.4(2) ?
N9C C9aC N1C . . 125.2(3) ?
N9C C9aC C3aC . . 127.9(3) ?
N1C C9aC C3aC . . 107.0(2) ?
C12C C11C C16C . . 119.9(3) ?
C12C C11C N1C . . 120.6(2) ?
C16C C11C N1C . . 119.5(2) ?
C11C C12C C13C . . 120.2(3) ?
C11C C12C H12C . . 119.9 ?
C13C C12C H12C . . 119.9 ?
C12C C13C C14C . . 120.6(3) ?
C12C C13C H13C . . 119.7 ?
C14C C13C H13C . . 119.7 ?
C15C C14C C13C . . 119.1(3) ?
C15C C14C H14C . . 120.5 ?
C13C C14C H14C . . 120.5 ?
C14C C15C C16C . . 120.6(3) ?
C14C C15C H15C . . 119.7 ?
C16C C15C H15C . . 119.7 ?
C11C C16C C15C . . 119.7(3) ?
C11C C16C H16C . . 120.2 ?
C15C C16C H16C . . 120.2 ?
C36C C31C C32C . . 118.1(3) ?
C36C C31C C3C . . 121.3(3) ?
C32C C31C C3C . . 120.3(3) ?
C33C C32C C31C . . 120.9(3) ?
C33C C32C H32C . . 119.5 ?
C31C C32C H32C . . 119.5 ?
C32C C33C C34C . . 120.4(3) ?
C32C C33C H33C . . 119.8 ?
C34C C33C H33C . . 119.8 ?
C33C C34C C35C . . 119.8(3) ?
C33C C34C H34C . . 120.1 ?
C35C C34C H34C . . 120.1 ?
C34C C35C C36C . . 119.7(3) ?
C34C C35C H35C . . 120.1 ?
C36C C35C H35C . . 120.1 ?
C35C C36C C31C . . 121.0(3) ?
C35C C36C H36C . . 119.5 ?
C31C C36C H36C . . 119.5 ?
C42C C41C C46C . . 118.9(3) ?
C42C C41C C4C . . 121.0(3) ?
C46C C41C C4C . . 120.1(3) ?
C43C C42C C41C . . 120.4(3) ?
C43C C42C H42C . . 119.8 ?
C41C C42C H42C . . 119.8 ?
C42C C43C C44C . . 119.8(4) ?
C42C C43C H43C . . 120.1 ?
C44C C43C H43C . . 120.1 ?
C45C C44C C43C . . 119.7(4) ?
C45C C44C H44C . . 120.1 ?
C43C C44C H44C . . 120.1 ?
C46C C45C C44C . . 120.7(4) ?
C46C C45C H45C . . 119.6 ?
C44C C45C H45C . . 119.6 ?
C45C C46C C41C . . 120.4(4) ?
C45C C46C H46C . . 119.8 ?
C41C C46C H46C . . 119.8 ?
F73D C70C F71D . . 111.3(6) ?
F71E C70C F72E . . 109.1(5) ?
F71E C70C F73E . . 108.5(5) ?
F72E C70C F73E . . 112.1(6) ?
F71C C70C F72C . . 106.9(5) ?
F73F C70C F71F . . 104.8(6) ?
F73D C70C F72D . . 107.5(6) ?
F71D C70C F72D . . 106.0(6) ?
F73F C70C F72F . . 103.5(6) ?
F71F C70C F72F . . 103.6(6) ?
F71C C70C F73C . . 105.9(5) ?
F72C C70C F73C . . 100.1(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 N2A . 1.376(3) ?
N1A C9aA . 1.385(3) ?
N1A C11A . 1.420(3) ?
N2A C3A . 1.317(3) ?
C3A C3aA . 1.442(4) ?
C3A C31A . 1.482(4) ?
C3aA C4A . 1.384(4) ?
C3aA C9aA . 1.425(4) ?
C4A C4aA . 1.427(4) ?
C4A C41A . 1.486(4) ?
C4aA C5A . 1.424(4) ?
C4aA C8aA . 1.440(4) ?
C5A C6A . 1.355(4) ?
C5A H5A . 0.9500 ?
C6A C7A . 1.415(4) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.366(4) ?
C7A C70A . 1.499(4) ?
C8A C8aA . 1.419(4) ?
C8A H8A . 0.9500 ?
C8aA N9A . 1.367(3) ?
N9A C9aA . 1.314(3) ?
C11A C16A . 1.387(4) ?
C11A C12A . 1.392(4) ?
C12A C13A . 1.391(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.386(5) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.391(5) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.397(4) ?
C15A H15A . 0.9500 ?
C16A H16A . 0.9500 ?
C31A C32A . 1.392(4) ?
C31A C36A . 1.392(4) ?
C32A C33A . 1.390(4) ?
C32A H32A . 0.9500 ?
C33A C34A . 1.378(5) ?
C33A H33A . 0.9500 ?
C34A C35A . 1.388(4) ?
C34A H34A . 0.9500 ?
C35A C36A . 1.391(4) ?
C35A H35A . 0.9500 ?
C36A H36A . 0.9500 ?
C41A C42A . 1.384(4) ?
C41A C46A . 1.397(4) ?
C42A C43A . 1.390(4) ?
C42A H42A . 0.9500 ?
C43A C44A . 1.383(5) ?
C43A H43A . 0.9500 ?
C44A C45A . 1.384(5) ?
C44A H44A . 0.9500 ?
C45A C46A . 1.395(4) ?
C45A H45A . 0.9500 ?
C46A H46A . 0.9500 ?
C70A F71A . 1.330(3) ?
C70A F72A . 1.343(3) ?
C70A F73A . 1.347(3) ?
N1B C9aB . 1.371(4) ?
N1B N2B . 1.372(3) ?
N1B C11B . 1.432(3) ?
N2B C3B . 1.311(3) ?
C3B C3aB . 1.446(4) ?
C3B C31B . 1.485(4) ?
C3aB C4B . 1.391(4) ?
C3aB C9aB . 1.435(4) ?
C4B C4aB . 1.426(4) ?
C4B C41B . 1.497(4) ?
C4aB C5B . 1.432(4) ?
C4aB C8aB . 1.433(4) ?
C5B C6B . 1.355(4) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.426(4) ?
C6B H6B . 0.9500 ?
C7B C8B . 1.356(4) ?
C7B C70B . 1.498(5) ?
C8B C8aB . 1.419(4) ?
C8B H8B . 0.9500 ?
C8aB N9B . 1.360(3) ?
N9B C9aB . 1.318(4) ?
C11B C12B . 1.391(4) ?
C11B C16B . 1.395(4) ?
C12B C13B . 1.392(4) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.359(5) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.386(5) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.385(4) ?
C15B H15B . 0.9500 ?
C16B H16B . 0.9500 ?
C31B C36B . 1.393(4) ?
C31B C32B . 1.394(4) ?
C32B C33B . 1.381(4) ?
C32B H32B . 0.9500 ?
C33B C34B . 1.388(4) ?
C33B H33B . 0.9500 ?
C34B C35B . 1.388(5) ?
C34B H34B . 0.9500 ?
C35B C36B . 1.384(4) ?
C35B H35B . 0.9500 ?
C36B H36B . 0.9500 ?
C41B C42B . 1.385(4) ?
C41B C46B . 1.394(4) ?
C42B C43B . 1.390(4) ?
C42B H42B . 0.9500 ?
C43B C44B . 1.379(5) ?
C43B H43B . 0.9500 ?
C44B C45B . 1.384(5) ?
C44B H44B . 0.9500 ?
C45B C46B . 1.390(4) ?
C45B H45B . 0.9500 ?
C46B H46B . 0.9500 ?
C70B F71B . 1.314(4) ?
C70B F73B . 1.326(5) ?
C70B F72B . 1.339(5) ?
N1C C9aC . 1.373(4) ?
N1C N2C . 1.377(3) ?
N1C C11C . 1.426(4) ?
N2C C3C . 1.321(4) ?
C3C C3aC . 1.444(4) ?
C3C C31C . 1.479(4) ?
C3aC C4C . 1.400(4) ?
C3aC C9aC . 1.421(4) ?
C4C C4aC . 1.424(4) ?
C4C C41C . 1.480(4) ?
C4aC C8aC . 1.432(4) ?
C4aC C5C . 1.434(4) ?
C5C C6C . 1.354(5) ?
C5C H5C . 0.9500 ?
C6C C7C . 1.412(5) ?
C6C H6C . 0.9500 ?
C7C C8C . 1.366(4) ?
C7C C70C . 1.505(4) ?
C8C C8aC . 1.416(4) ?
C8C H8C . 0.9500 ?
C8aC N9C . 1.362(4) ?
N9C C9aC . 1.323(4) ?
C11C C12C . 1.379(4) ?
C11C C16C . 1.387(4) ?
C12C C13C . 1.386(4) ?
C12C H12C . 0.9500 ?
C13C C14C . 1.386(4) ?
C13C H13C . 0.9500 ?
C14C C15C . 1.383(4) ?
C14C H14C . 0.9500 ?
C15C C16C . 1.393(4) ?
C15C H15C . 0.9500 ?
C16C H16C . 0.9500 ?
C31C C36C . 1.396(4) ?
C31C C32C . 1.401(4) ?
C32C C33C . 1.381(4) ?
C32C H32C . 0.9500 ?
C33C C34C . 1.385(5) ?
C33C H33C . 0.9500 ?
C34C C35C . 1.388(5) ?
C34C H34C . 0.9500 ?
C35C C36C . 1.395(4) ?
C35C H35C . 0.9500 ?
C36C H36C . 0.9500 ?
C41C C42C . 1.395(4) ?
C41C C46C . 1.397(4) ?
C42C C43C . 1.382(5) ?
C42C H42C . 0.9500 ?
C43C C44C . 1.393(6) ?
C43C H43C . 0.9500 ?
C44C C45C . 1.379(6) ?
C44C H44C . 0.9500 ?
C45C C46C . 1.369(5) ?
C45C H45C . 0.9500 ?
C46C H46C . 0.9500 ?
C70C F73D . 1.331(2) ?
C70C F71C . 1.337(2) ?
C70C F71E . 1.338(2) ?
C70C F73F . 1.340(2) ?
C70C F71D . 1.340(2) ?
C70C F72E . 1.340(2) ?
C70C F73E . 1.341(2) ?
C70C F72C . 1.342(2) ?
C70C F71F . 1.345(2) ?
C70C F72D . 1.348(2) ?
C70C F72F . 1.348(2) ?
C70C F73C . 1.355(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12A H12A N9A . 0.95 2.59 3.084(4) 113 y
C12B H12B N9B . 0.95 2.33 2.983(4) 125 y
C12C H12C N9C . 0.95 2.34 2.943(4) 121 y
C32B H32B Cg1 5_664 0.95 2.65 3.49 149 y
C42B H42B Cg2 5_664 0.95 2.92 3.83 161 y
C45B H45B Cg3 4_565 0.95 2.96 3.90 176 y
C44B H44B Cg4 . 0.95 3.04 3.87 147 y
C46C H46C Cg5 . 0.95 3.08 3.90 145 y
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
C9aA N1A N2A C3A . . . . 1.6(3) ?
C11A N1A N2A C3A . . . . -178.5(3) ?
N1A N2A C3A C3aA . . . . -0.1(3) ?
N1A N2A C3A C31A . . . . -178.0(2) ?
N2A C3A C3aA C4A . . . . 178.5(3) ?
C31A C3A C3aA C4A . . . . -3.9(6) ?
N2A C3A C3aA C9aA . . . . -1.4(3) ?
C31A C3A C3aA C9aA . . . . 176.2(3) ?
C9aA C3aA C4A C4aA . . . . -3.3(4) ?
C3A C3aA C4A C4aA . . . . 176.8(3) ?
C9aA C3aA C4A C41A . . . . 176.2(3) ?
C3A C3aA C4A C41A . . . . -3.7(5) ?
C3aA C4A C4aA C5A . . . . -179.3(3) ?
C41A C4A C4aA C5A . . . . 1.2(4) ?
C3aA C4A C4aA C8aA . . . . 0.9(4) ?
C41A C4A C4aA C8aA . . . . -178.6(3) ?
C4A C4aA C5A C6A . . . . 177.7(3) ?
C8aA C4aA C5A C6A . . . . -2.5(4) ?
C4aA C5A C6A C7A . . . . 1.3(5) ?
C5A C6A C7A C8A . . . . 0.6(5) ?
C5A C6A C7A C70A . . . . -179.9(3) ?
C6A C7A C8A C8aA . . . . -1.2(4) ?
C70A C7A C8A C8aA . . . . 179.3(3) ?
C7A C8A C8aA N9A . . . . 179.8(3) ?
C7A C8A C8aA C4aA . . . . -0.1(4) ?
C5A C4aA C8aA N9A . . . . -178.0(3) ?
C4A C4aA C8aA N9A . . . . 1.8(4) ?
C5A C4aA C8aA C8A . . . . 1.9(4) ?
C4A C4aA C8aA C8A . . . . -178.3(3) ?
C8A C8aA N9A C9aA . . . . 178.4(2) ?
C4aA C8aA N9A C9aA . . . . -1.7(4) ?
C8aA N9A C9aA N1A . . . . -179.4(3) ?
C8aA N9A C9aA C3aA . . . . -1.1(4) ?
N2A N1A C9aA N9A . . . . 176.2(3) ?
C11A N1A C9aA N9A . . . . -3.6(5) ?
N2A N1A C9aA C3aA . . . . -2.5(3) ?
C11A N1A C9aA C3aA . . . . 177.7(3) ?
C4A C3aA C9aA N9A . . . . 3.7(5) ?
C3A C3aA C9aA N9A . . . . -176.4(3) ?
C4A C3aA C9aA N1A . . . . -177.7(2) ?
C3A C3aA C9aA N1A . . . . 2.3(3) ?
N2A N1A C11A C16A . . . . -31.1(4) y
C9aA N1A C11A C16A . . . . 148.7(3) ?
N2A N1A C11A C12A . . . . 147.9(3) ?
C9aA N1A C11A C12A . . . . -32.2(4) ?
C16A C11A C12A C13A . . . . -0.4(4) ?
N1A C11A C12A C13A . . . . -179.5(3) ?
C11A C12A C13A C14A . . . . 0.3(5) ?
C12A C13A C14A C15A . . . . 0.0(5) ?
C13A C14A C15A C16A . . . . 0.0(5) ?
C12A C11A C16A C15A . . . . 0.4(4) ?
N1A C11A C16A C15A . . . . 179.4(3) ?
C14A C15A C16A C11A . . . . -0.2(4) ?
N2A C3A C31A C32A . . . . -47.9(4) y
C3aA C3A C31A C32A . . . . 134.7(3) ?
N2A C3A C31A C36A . . . . 127.2(3) ?
C3aA C3A C31A C36A . . . . -50.2(4) ?
C36A C31A C32A C33A . . . . -1.1(4) ?
C3A C31A C32A C33A . . . . 174.1(3) ?
C31A C32A C33A C34A . . . . 0.3(5) ?
C32A C33A C34A C35A . . . . 0.6(5) ?
C33A C34A C35A C36A . . . . -0.7(5) ?
C34A C35A C36A C31A . . . . -0.1(4) ?
C32A C31A C36A C35A . . . . 0.9(4) ?
C3A C31A C36A C35A . . . . -174.2(3) ?
C3aA C4A C41A C42A . . . . -62.7(4) y
C4aA C4A C41A C42A . . . . 116.7(3) ?
C3aA C4A C41A C46A . . . . 116.9(3) ?
C4aA C4A C41A C46A . . . . -63.7(4) ?
C46A C41A C42A C43A . . . . 1.4(4) ?
C4A C41A C42A C43A . . . . -179.0(3) ?
C41A C42A C43A C44A . . . . -1.7(4) ?
C42A C43A C44A C45A . . . . 1.0(5) ?
C43A C44A C45A C46A . . . . 0.0(5) ?
C44A C45A C46A C41A . . . . -0.3(4) ?
C42A C41A C46A C45A . . . . -0.4(4) ?
C4A C41A C46A C45A . . . . 180.0(3) ?
C8A C7A C70A F71A . . . . 4.0(4) ?
C6A C7A C70A F71A . . . . -175.5(3) ?
C8A C7A C70A F72A . . . . -116.9(3) ?
C6A C7A C70A F72A . . . . 63.6(3) ?
C8A C7A C70A F73A . . . . 125.4(3) ?
C6A C7A C70A F73A . . . . -54.1(4) ?
C8A C7A C70A N2C . . . . -86.7(3) ?
C6A C7A C70A N2C . . . . 93.8(3) ?
C9aB N1B N2B C3B . . . . -0.1(3) ?
C11B N1B N2B C3B . . . . 178.0(3) ?
N1B N2B C3B C3aB . . . . -0.3(3) ?
N1B N2B C3B C31B . . . . 178.4(2) ?
N2B C3B C3aB C4B . . . . -177.3(3) ?
C31B C3B C3aB C4B . . . . 4.4(6) ?
N2B C3B C3aB C9aB . . . . 0.5(3) ?
C31B C3B C3aB C9aB . . . . -177.8(3) ?
C9aB C3aB C4B C4aB . . . . 2.2(4) ?
C3B C3aB C4B C4aB . . . . 179.8(3) ?
C9aB C3aB C4B C41B . . . . -176.8(3) ?
C3B C3aB C4B C41B . . . . 0.8(5) ?
C3aB C4B C4aB C5B . . . . -178.8(3) ?
C41B C4B C4aB C5B . . . . 0.2(4) ?
C3aB C4B C4aB C8aB . . . . -0.4(4) ?
C41B C4B C4aB C8aB . . . . 178.6(3) ?
C4B C4aB C5B C6B . . . . 179.4(3) ?
C8aB C4aB C5B C6B . . . . 1.0(5) ?
C4aB C5B C6B C7B . . . . -0.7(5) ?
C5B C6B C7B C8B . . . . 0.5(5) ?
C5B C6B C7B C70B . . . . -178.7(3) ?
C6B C7B C8B C8aB . . . . -0.6(5) ?
C70B C7B C8B C8aB . . . . 178.6(3) ?
C7B C8B C8aB N9B . . . . -178.1(3) ?
C7B C8B C8aB C4aB . . . . 0.9(5) ?
C4B C4aB C8aB N9B . . . . -0.6(4) ?
C5B C4aB C8aB N9B . . . . 177.9(3) ?
C4B C4aB C8aB C8B . . . . -179.5(3) ?
C5B C4aB C8aB C8B . . . . -1.0(4) ?
C8B C8aB N9B C9aB . . . . 178.6(3) ?
C4aB C8aB N9B C9aB . . . . -0.4(4) ?
C8aB N9B C9aB N1B . . . . -179.0(3) ?
C8aB N9B C9aB C3aB . . . . 2.4(4) ?
N2B N1B C9aB N9B . . . . -178.3(3) ?
C11B N1B C9aB N9B . . . . 3.9(5) ?
N2B N1B C9aB C3aB . . . . 0.5(3) ?
C11B N1B C9aB C3aB . . . . -177.4(3) ?
C4B C3aB C9aB N9B . . . . -3.5(5) ?
C3B C3aB C9aB N9B . . . . 178.1(3) ?
C4B C3aB C9aB N1B . . . . 177.7(3) ?
C3B C3aB C9aB N1B . . . . -0.6(3) ?
C9aB N1B C11B C12B . . . . -5.5(5) ?
N2B N1B C11B C12B . . . . 176.8(3) ?
C9aB N1B C11B C16B . . . . 174.9(3) ?
N2B N1B C11B C16B . . . . -2.8(4) y
C16B C11B C12B C13B . . . . 0.0(5) ?
N1B C11B C12B C13B . . . . -179.6(3) ?
C11B C12B C13B C14B . . . . 0.9(5) ?
C12B C13B C14B C15B . . . . -1.0(6) ?
C13B C14B C15B C16B . . . . 0.2(5) ?
C14B C15B C16B C11B . . . . 0.6(5) ?
C12B C11B C16B C15B . . . . -0.7(5) ?
N1B C11B C16B C15B . . . . 178.9(3) ?
N2B C3B C31B C36B . . . . -136.7(3) ?
C3aB C3B C31B C36B . . . . 41.5(5) ?
N2B C3B C31B C32B . . . . 39.3(4) y
C3aB C3B C31B C32B . . . . -142.4(3) ?
C36B C31B C32B C33B . . . . 0.5(4) ?
C3B C31B C32B C33B . . . . -175.7(3) ?
C31B C32B C33B C34B . . . . -0.4(4) ?
C32B C33B C34B C35B . . . . 0.3(4) ?
C33B C34B C35B C36B . . . . -0.3(4) ?
C34B C35B C36B C31B . . . . 0.3(4) ?
C32B C31B C36B C35B . . . . -0.4(4) ?
C3B C31B C36B C35B . . . . 175.6(3) ?
C3aB C4B C41B C42B . . . . 62.3(4) y
C4aB C4B C41B C42B . . . . -116.7(3) ?
C3aB C4B C41B C46B . . . . -117.0(3) ?
C4aB C4B C41B C46B . . . . 64.1(4) ?
C46B C41B C42B C43B . . . . -1.0(4) ?
C4B C41B C42B C43B . . . . 179.8(3) ?
C41B C42B C43B C44B . . . . 0.8(4) ?
C42B C43B C44B C45B . . . . 0.6(4) ?
C43B C44B C45B C46B . . . . -1.8(4) ?
C44B C45B C46B C41B . . . . 1.6(4) ?
C42B C41B C46B C45B . . . . -0.2(4) ?
C4B C41B C46B C45B . . . . 179.1(3) ?
C8B C7B C70B F71B . . . . 4.4(6) ?
C6B C7B C70B F71B . . . . -176.4(3) ?
C8B C7B C70B F73B . . . . 127.8(4) ?
C6B C7B C70B F73B . . . . -53.0(5) ?
C8B C7B C70B F72B . . . . -116.3(4) ?
C6B C7B C70B F72B . . . . 62.9(5) ?
C9aC N1C N2C C3C . . . . -0.1(3) ?
C11C N1C N2C C3C . . . . -174.5(2) ?
C9aC N1C N2C F72A . . . . 117.5(2) ?
C11C N1C N2C F72A . . . . -56.9(3) ?
C9aC N1C N2C C70A . . . . 96.7(2) ?
C11C N1C N2C C70A . . . . -77.7(3) ?
F71A C70A N2C C3C . . . . -25.6(2) ?
F72A C70A N2C C3C . . . . -130.5(2) ?
F73A C70A N2C C3C . . . . -175.0(4) ?
C7A C70A N2C C3C . . . . 86.2(2) ?
F71A C70A N2C N1C . . . . -135.0(2) ?
F72A C70A N2C N1C . . . . 120.1(2) ?
F73A C70A N2C N1C . . . . 75.6(4) ?
C7A C70A N2C N1C . . . . -23.2(2) ?
C7A C70A N2C F72A . . . . -143.3(3) ?
N1C N2C C3C C3aC . . . . -1.4(3) ?
F72A N2C C3C C3aC . . . . -132.7(2) ?
C70A N2C C3C C3aC . . . . -117.4(2) ?
N1C N2C C3C C31C . . . . 175.2(2) ?
F72A N2C C3C C31C . . . . 43.9(3) ?
C70A N2C C3C C31C . . . . 59.3(2) ?
N2C C3C C3aC C4C . . . . -178.1(3) ?
C31C C3C C3aC C4C . . . . 6.0(6) ?
N2C C3C C3aC C9aC . . . . 2.3(3) ?
C31C C3C C3aC C9aC . . . . -173.6(3) ?
C9aC C3aC C4C C4aC . . . . 2.3(4) ?
C3C C3aC C4C C4aC . . . . -177.3(3) ?
C9aC C3aC C4C C41C . . . . -178.5(3) ?
C3C C3aC C4C C41C . . . . 2.0(6) ?
C3aC C4C C4aC C8aC . . . . -0.7(4) ?
C41C C4C C4aC C8aC . . . . -179.9(3) ?
C3aC C4C C4aC C5C . . . . -178.6(3) ?
C41C C4C C4aC C5C . . . . 2.1(5) ?
C4C C4aC C5C C6C . . . . 178.3(3) ?
C8aC C4aC C5C C6C . . . . 0.3(5) ?
C4aC C5C C6C C7C . . . . -0.6(5) ?
C5C C6C C7C C8C . . . . 1.0(5) ?
C5C C6C C7C C70C . . . . -177.4(3) ?
C6C C7C C8C C8aC . . . . -1.1(5) ?
C70C C7C C8C C8aC . . . . 177.4(3) ?
C7C C8C C8aC N9C . . . . -177.0(3) ?
C7C C8C C8aC C4aC . . . . 0.7(4) ?
C4C C4aC C8aC N9C . . . . -0.8(4) ?
C5C C4aC C8aC N9C . . . . 177.3(3) ?
C4C C4aC C8aC C8C . . . . -178.4(3) ?
C5C C4aC C8aC C8C . . . . -0.3(4) ?
C8C C8aC N9C C9aC . . . . 178.1(3) ?
C4aC C8aC N9C C9aC . . . . 0.4(4) ?
C8aC N9C C9aC N1C . . . . -179.6(3) ?
C8aC N9C C9aC C3aC . . . . 1.5(4) ?
N2C N1C C9aC N9C . . . . -177.4(3) ?
C11C N1C C9aC N9C . . . . -3.7(5) ?
N2C N1C C9aC C3aC . . . . 1.6(3) ?
C11C N1C C9aC C3aC . . . . 175.4(3) ?
C4C C3aC C9aC N9C . . . . -3.0(5) ?
C3C C3aC C9aC N9C . . . . 176.7(3) ?
C4C C3aC C9aC N1C . . . . 178.0(3) ?
C3C C3aC C9aC N1C . . . . -2.3(3) ?
C9aC N1C C11C C12C . . . . 22.9(4) ?
N2C N1C C11C C12C . . . . -163.9(3) ?
C9aC N1C C11C C16C . . . . -156.7(3) ?
N2C N1C C11C C16C . . . . 16.5(4) y
C16C C11C C12C C13C . . . . 0.6(5) ?
N1C C11C C12C C13C . . . . -179.0(3) ?
C11C C12C C13C C14C . . . . -0.7(5) ?
C12C C13C C14C C15C . . . . -0.2(5) ?
C13C C14C C15C C16C . . . . 1.3(5) ?
C12C C11C C16C C15C . . . . 0.5(5) ?
N1C C11C C16C C15C . . . . -179.9(3) ?
C14C C15C C16C C11C . . . . -1.5(5) ?
N2C C3C C31C C36C . . . . -139.9(3) ?
C3aC C3C C31C C36C . . . . 35.8(5) ?
N2C C3C C31C C32C . . . . 34.0(4) y
C3aC C3C C31C C32C . . . . -150.3(3) ?
C36C C31C C32C C33C . . . . 2.1(4) ?
C3C C31C C32C C33C . . . . -172.0(3) ?
C31C C32C C33C C34C . . . . -2.2(5) ?
C32C C33C C34C C35C . . . . 0.2(5) ?
C33C C34C C35C C36C . . . . 1.7(5) ?
C34C C35C C36C C31C . . . . -1.7(5) ?
C32C C31C C36C C35C . . . . -0.2(4) ?
C3C C31C C36C C35C . . . . 173.8(3) ?
C3aC C4C C41C C42C . . . . 56.6(4) y
C4aC C4C C41C C42C . . . . -124.1(3) ?
C3aC C4C C41C C46C . . . . -120.1(3) ?
C4aC C4C C41C C46C . . . . 59.1(4) ?
C46C C41C C42C C43C . . . . 1.3(5) ?
C4C C41C C42C C43C . . . . -175.5(3) ?
C41C C42C C43C C44C . . . . -1.0(5) ?
C42C C43C C44C C45C . . . . 0.3(5) ?
C43C C44C C45C C46C . . . . 0.2(6) ?
C44C C45C C46C C41C . . . . 0.1(6) ?
C42C C41C C46C C45C . . . . -0.8(5) ?
C4C C41C C46C C45C . . . . 176.0(3) ?
