#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/78/2017834.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_2017834
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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.2368(3)
_cell_length_b                   23.2368(3)
_cell_length_c                   22.1155(3)
_cell_measurement_reflns_used    32283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     10341.4(2)
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70213
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9530
_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    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0932P)²+0.3686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4772
_reflns_number_total             8110
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3239.cif
_cod_data_source_block           I_RT
_cod_database_code               2017834
_cod_database_fobs_code          2017834
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 0.47367(15) 0.69140(15) 0.60111(18) 0.0544(8) Uani d . 1 . .
N N2A 0.52600(15) 0.75438(15) 0.58921(18) 0.0567(9) Uani d . 1 . .
C C3A 0.50172(18) 0.79462(18) 0.5839(2) 0.0518(9) Uani d . 1 . .
C C3aA 0.43081(18) 0.75887(18) 0.59332(19) 0.0489(9) Uani d . 1 . .
C C4A 0.38051(19) 0.77400(18) 0.5955(2) 0.0489(9) Uani d . 1 . .
C C4aA 0.31546(19) 0.7200(2) 0.6039(2) 0.0517(9) Uani d . 1 . .
C C5A 0.2583(2) 0.7279(2) 0.6060(3) 0.0670(12) Uani d . 1 . .
H H5A 0.2638 0.7702 0.6027 0.080 Uiso calc R 1 . .
C C6A 0.1963(2) 0.6749(2) 0.6128(3) 0.0716(13) Uani d . 1 . .
H H6A 0.1599 0.6813 0.6135 0.086 Uiso calc R 1 . .
C C7A 0.18691(19) 0.6112(2) 0.6187(2) 0.0586(10) Uani d . 1 . .
C C8A 0.2391(2) 0.6002(2) 0.6184(2) 0.0565(10) Uani d . 1 . .
H H8A 0.2316 0.5573 0.6230 0.068 Uiso calc R 1 . .
C C8aA 0.30537(18) 0.65420(19) 0.61094(19) 0.0475(9) Uani d . 1 . .
N N9A 0.35520(15) 0.63967(15) 0.61114(17) 0.0508(8) Uani d . 1 . .
C C9aA 0.41478(18) 0.69234(18) 0.60329(19) 0.0482(9) Uani d . 1 . .
C C11A 0.48739(19) 0.63934(18) 0.6097(2) 0.0529(10) Uani d . 1 . .
C C12A 0.4482(2) 0.5876(2) 0.6484(3) 0.0724(13) Uani d . 1 . .
H H12A 0.4129 0.5869 0.6690 0.087 Uiso calc R 1 . .
C C13A 0.4629(3) 0.5363(2) 0.6560(3) 0.0895(17) Uani d . 1 . .
H H13A 0.4364 0.5006 0.6812 0.107 Uiso calc R 1 . .
C C14A 0.5153(3) 0.5380(2) 0.6270(3) 0.0853(17) Uani d . 1 . .
H H14A 0.5256 0.5046 0.6335 0.102 Uiso calc R 1 . .
C C15A 0.5534(3) 0.5898(3) 0.5878(3) 0.0807(15) Uani d . 1 . .
H H15A 0.5883 0.5903 0.5668 0.097 Uiso calc R 1 . .
C C16A 0.5395(2) 0.6406(2) 0.5798(2) 0.0664(12) Uani d . 1 . .
H H16A 0.5656 0.6757 0.5540 0.080 Uiso calc R 1 . .
C C31A 0.5478(2) 0.86567(19) 0.5696(2) 0.0554(10) Uani d . 1 . .
C C32A 0.6058(2) 0.9019(2) 0.6007(3) 0.0777(14) Uani d . 1 . .
H H32A 0.6157 0.8833 0.6335 0.093 Uiso calc R 1 . .
C C33A 0.6505(3) 0.9675(3) 0.5829(4) 0.101(2) Uani d . 1 . .
H H33A 0.6906 0.9921 0.6031 0.121 Uiso calc R 1 . .
C C34A 0.6351(3) 0.9944(3) 0.5368(4) 0.099(2) Uani d . 1 . .
H H34A 0.6646 1.0381 0.5259 0.118 Uiso calc R 1 . .
C C35A 0.5778(3) 0.9600(2) 0.5053(3) 0.0842(15) Uani d . 1 . .
H H35A 0.5683 0.9798 0.4733 0.101 Uiso calc R 1 . .
C C36A 0.5334(2) 0.8947(2) 0.5215(3) 0.0689(12) Uani d . 1 . .
H H36A 0.4939 0.8705 0.5002 0.083 Uiso calc R 1 . .
C C41A 0.3933(2) 0.8437(2) 0.5901(2) 0.0567(10) Uani d . 1 . .
C C42A 0.4290(2) 0.8897(2) 0.6340(3) 0.0661(12) Uani d . 1 . .
H H42A 0.4464 0.8781 0.6666 0.079 Uiso calc R 1 . .
C C43A 0.4388(3) 0.9530(2) 0.6296(3) 0.0908(18) Uani d . 1 . .
H H43A 0.4623 0.9838 0.6598 0.109 Uiso calc R 1 . .
C C44A 0.4152(3) 0.9711(3) 0.5825(4) 0.095(2) Uani d . 1 . .
H H44A 0.4229 1.0143 0.5801 0.114 Uiso calc R 1 . .
C C45A 0.3799(3) 0.9263(3) 0.5380(4) 0.098(2) Uani d . 1 . .
H H45A 0.3639 0.9390 0.5051 0.118 Uiso calc R 1 . .
C C46A 0.3682(3) 0.8614(3) 0.5426(3) 0.0759(14) Uani d . 1 . .
H H46A 0.3433 0.8302 0.5131 0.091 Uiso calc R 1 . .
C C70A 0.11759(17) 0.55553(16) 0.62612(14) 0.0693(12) Uani d D 1 . .
F F71A 0.11285(12) 0.49656(13) 0.63522(18) 0.0911(9) Uani d D 1 . .
F F72A 0.07987(13) 0.54779(16) 0.57779(15) 0.0959(9) Uani d D 1 . .
F F73A 0.08628(14) 0.56469(16) 0.67258(16) 0.1004(10) Uani d D 1 . .
N N1B -0.09304(16) 0.86383(18) 0.59588(19) 0.0636(10) Uani d . 1 . .
N N2B -0.08555(16) 0.80911(17) 0.5864(2) 0.0636(9) Uani d . 1 . .
C C3B -0.02465(19) 0.8256(2) 0.5998(2) 0.0573(10) Uani d . 1 . .
C C3aB 0.01298(19) 0.8946(2) 0.6180(2) 0.0568(10) Uani d . 1 . .
C C4B 0.0777(2) 0.9401(2) 0.6346(2) 0.0602(11) Uani d . 1 . .
C C4aB 0.0905(2) 1.0050(2) 0.6495(2) 0.0652(11) Uani d . 1 . .
C C5B 0.1550(2) 1.0570(2) 0.6668(3) 0.0777(14) Uani d . 1 . .
H H5B 0.1901 1.0487 0.6686 0.093 Uiso calc R 1 . .
C C6B 0.1655(3) 1.1185(3) 0.6807(3) 0.0916(17) Uani d . 1 . .
H H6B 0.2076 1.1515 0.6928 0.110 Uiso calc R 1 . .
C C7B 0.1136(3) 1.1326(3) 0.6770(3) 0.0891(17) Uani d . 1 . .
C C8B 0.0517(3) 1.0851(3) 0.6618(3) 0.0851(15) Uani d . 1 . .
H H8B 0.0175 1.0950 0.6610 0.102 Uiso calc R 1 . .
C C8aB 0.0381(2) 1.0196(2) 0.6467(2) 0.0684(12) Uani d . 1 . .
N N9B -0.02495(17) 0.97586(19) 0.6298(2) 0.0684(10) Uani d . 1 . .
C C9aB -0.0347(2) 0.9165(2) 0.6154(2) 0.0597(10) Uani d . 1 . .
C C11B -0.1566(2) 0.8575(3) 0.5826(2) 0.0690(12) Uani d . 1 . .
C C12B -0.1674(3) 0.9092(3) 0.5947(3) 0.0835(15) Uani d . 1 . .
H H12B -0.1342 0.9484 0.6117 0.100 Uiso calc R 1 . .
C C13B -0.2296(3) 0.9012(4) 0.5808(4) 0.105(2) Uani d . 1 . .
H H13B -0.2376 0.9360 0.5877 0.125 Uiso calc R 1 . .
C C14B -0.2783(3) 0.8434(4) 0.5574(3) 0.107(2) Uani d . 1 . .
H H14B -0.3196 0.8389 0.5487 0.128 Uiso calc R 1 . .
C C15B -0.2676(3) 0.7924(4) 0.5466(3) 0.110(2) Uani d . 1 . .
H H15B -0.3016 0.7527 0.5311 0.132 Uiso calc R 1 . .
C C16B -0.2060(2) 0.7988(3) 0.5584(3) 0.0874(16) Uani d . 1 . .
H H16B -0.1982 0.7640 0.5502 0.105 Uiso calc R 1 . .
C C31B -0.00623(18) 0.7730(2) 0.5936(2) 0.0561(10) Uani d . 1 . .
C C32B -0.0315(2) 0.7297(2) 0.5449(2) 0.0643(12) Uani d . 1 . .
H H32B -0.0566 0.7358 0.5156 0.077 Uiso calc R 1 . .
C C33B -0.0196(2) 0.6777(2) 0.5398(3) 0.0739(13) Uani d . 1 . .
H H33B -0.0367 0.6487 0.5072 0.089 Uiso calc R 1 . .
C C34B 0.0177(2) 0.6684(3) 0.5830(3) 0.0795(14) Uani d . 1 . .
H H34B 0.0262 0.6335 0.5793 0.095 Uiso calc R 1 . .
C C35B 0.0422(2) 0.7105(2) 0.6315(3) 0.0733(13) Uani d . 1 . .
H H35B 0.0666 0.7037 0.6611 0.088 Uiso calc R 1 . .
C C36B 0.0309(2) 0.7624(2) 0.6363(2) 0.0678(12) Uani d . 1 . .
H H36B 0.0484 0.7913 0.6690 0.081 Uiso calc R 1 . .
C C41B 0.13130(19) 0.9230(2) 0.6355(2) 0.0602(11) Uani d . 1 . .
C C42B 0.1513(2) 0.9056(2) 0.5831(3) 0.0741(13) Uani d . 1 . .
H H42B 0.1313 0.9048 0.5464 0.089 Uiso calc R 1 . .
C C43B 0.2020(3) 0.8890(3) 0.5853(3) 0.0910(16) Uani d . 1 . .
H H43B 0.2149 0.8767 0.5501 0.109 Uiso calc R 1 . .
C C44B 0.2318(3) 0.8911(3) 0.6381(4) 0.096(2) Uani d . 1 . .
H H44B 0.2656 0.8808 0.6389 0.115 Uiso calc R 1 . .
C C45B 0.2127(3) 0.9083(3) 0.6911(3) 0.0896(16) Uani d . 1 . .
H H45B 0.2334 0.9094 0.7274 0.107 Uiso calc R 1 . .
C C46B 0.1624(2) 0.9240(2) 0.6898(3) 0.0793(14) Uani d . 1 . .
H H46B 0.1493 0.9353 0.7255 0.095 Uiso calc R 1 . .
C C70B 0.1278(2) 1.2025(2) 0.6905(2) 0.124(2) Uani d D 1 . .
F F71B 0.0745(3) 1.2099(4) 0.6895(7) 0.119(2) Uiso d PD 0.570(4) . .
F F71C 0.0875(7) 1.2172(7) 0.6594(9) 0.081(5) Uiso d PD 0.213(11) . .
F F71G 0.1343(15) 1.2407(10) 0.6429(6) 0.173(11) Uiso d PD 0.217(11) . .
F F72B 0.1715(5) 1.2440(3) 0.6498(4) 0.114(2) Uiso d PD 0.570(4) . .
F F72C 0.1892(4) 1.2521(6) 0.6797(11) 0.098(6) Uiso d PD 0.213(11) . .
F F72G 0.1810(7) 1.2395(9) 0.7249(9) 0.105(7) Uiso d PD 0.217(11) . .
F F73B 0.1585(7) 1.2214(5) 0.7440(3) 0.128(3) Uiso d PD 0.570(4) . .
F F73C 0.1147(14) 1.2062(10) 0.7487(4) 0.145(9) Uiso d PD 0.213(11) . .
F F73G 0.0775(6) 1.1988(7) 0.7230(9) 0.087(5) Uiso d PD 0.217(11) . .
N N1C 0.21615(16) 0.63943(16) 0.44428(18) 0.0569(8) Uani d . 1 . .
N N2C 0.16535(18) 0.57660(17) 0.45885(18) 0.0619(9) Uani d . 1 . .
C C3C 0.1906(2) 0.5380(2) 0.4685(2) 0.0572(10) Uani d . 1 . .
C C3aC 0.2618(2) 0.5752(2) 0.4588(2) 0.0587(10) Uani d . 1 . .
C C4C 0.3147(2) 0.5626(2) 0.4598(2) 0.0628(11) Uani d . 1 . .
C C4aC 0.3790(2) 0.6182(2) 0.4483(2) 0.0635(11) Uani d . 1 . .
C C5C 0.4376(3) 0.6132(3) 0.4472(3) 0.0823(14) Uani d . 1 . .
H H5C 0.4341 0.5723 0.4550 0.099 Uiso calc R 1 . .
C C6C 0.4976(3) 0.6657(3) 0.4351(3) 0.0888(16) Uani d . 1 . .
H H6C 0.5350 0.6608 0.4350 0.107 Uiso calc R 1 . .
C C7C 0.5043(2) 0.7285(3) 0.4227(2) 0.0802(15) Uani d . 1 . .
C C8C 0.4498(2) 0.7360(3) 0.4233(2) 0.0740(13) Uani d . 1 . .
H H8C 0.4545 0.7774 0.4149 0.089 Uiso calc R 1 . .
C C8aC 0.3861(2) 0.6817(2) 0.4365(2) 0.0624(11) Uani d . 1 . .
N N9C 0.33430(18) 0.69336(18) 0.43492(18) 0.0623(9) Uani d . 1 . .
C C9aC 0.2758(2) 0.6401(2) 0.4447(2) 0.0573(10) Uani d . 1 . .
C C11C 0.2027(2) 0.6922(2) 0.4381(2) 0.0580(10) Uani d . 1 . .
C C12C 0.2485(2) 0.7515(2) 0.4106(2) 0.0693(12) Uani d . 1 . .
H H12C 0.2884 0.7569 0.3959 0.083 Uiso calc R 1 . .
C C13C 0.2346(2) 0.8014(2) 0.4054(3) 0.0775(14) Uani d . 1 . .
H H13C 0.2653 0.8407 0.3865 0.093 Uiso calc R 1 . .
C C14C 0.1771(2) 0.7957(2) 0.4269(3) 0.0739(13) Uani d . 1 . .
H H14C 0.1690 0.8309 0.4238 0.089 Uiso calc R 1 . .
C C15C 0.1321(3) 0.7378(3) 0.4529(3) 0.0894(17) Uani d . 1 . .
H H15C 0.0921 0.7328 0.4667 0.107 Uiso calc R 1 . .
C C16C 0.1444(2) 0.6858(2) 0.4593(3) 0.0762(14) Uani d . 1 . .
H H16C 0.1133 0.6466 0.4780 0.091 Uiso calc R 1 . .
C C31C 0.1459(2) 0.4694(2) 0.4881(2) 0.0602(11) Uani d . 1 . .
C C32C 0.0813(2) 0.4334(2) 0.4658(3) 0.0746(13) Uani d . 1 . .
H H32C 0.0680 0.4512 0.4347 0.089 Uiso calc R 1 . .
C C33C 0.0370(3) 0.3723(3) 0.4890(3) 0.0914(17) Uani d . 1 . .
H H33C -0.0060 0.3493 0.4737 0.110 Uiso calc R 1 . .
C C34C 0.0552(3) 0.3449(3) 0.5342(3) 0.0907(17) Uani d . 1 . .
H H34C 0.0244 0.3038 0.5501 0.109 Uiso calc R 1 . .
C C35C 0.1185(3) 0.3774(3) 0.5561(3) 0.0819(14) Uani d . 1 . .
H H35C 0.1316 0.3580 0.5857 0.098 Uiso calc R 1 . .
C C36C 0.1631(3) 0.4399(2) 0.5335(2) 0.0728(13) Uani d . 1 . .
H H36C 0.2058 0.4626 0.5494 0.087 Uiso calc R 1 . .
C C41C 0.3050(2) 0.4960(3) 0.4718(2) 0.0699(13) Uani d . 1 . .
C C42C 0.2649(3) 0.4419(3) 0.4350(3) 0.0791(14) Uani d . 1 . .
H H42C 0.2447 0.4475 0.4010 0.095 Uiso calc R 1 . .
C C43C 0.2553(4) 0.3798(3) 0.4495(4) 0.111(2) Uani d . 1 . .
H H43C 0.2286 0.3435 0.4251 0.133 Uiso calc R 1 . .
C C44C 0.2850(5) 0.3718(4) 0.4997(6) 0.139(3) Uani d . 1 . .
H H44C 0.2786 0.3301 0.5096 0.166 Uiso calc R 1 . .
C C45C 0.3233(5) 0.4243(5) 0.5345(5) 0.146(3) Uani d . 1 . .
H H45C 0.3434 0.4184 0.5685 0.175 Uiso calc R 1 . .
C C46C 0.3338(3) 0.4851(3) 0.5220(3) 0.108(2) Uani d . 1 . .
H H46C 0.3607 0.5204 0.5473 0.130 Uiso calc R 1 . .
C C70C 0.5700(2) 0.7851(2) 0.40550(17) 0.106(2) Uani d D 1 . .
F F71D 0.5704(4) 0.8420(3) 0.3950(6) 0.087(2) Uiso d PD 0.424(4) . .
F F71E 0.5630(8) 0.8254(8) 0.3667(8) 0.158(8) Uiso d PD 0.293(10) . .
F F71F 0.5795(6) 0.7921(8) 0.3458(2) 0.107(5) Uiso d PD 0.283(10) . .
F F72D 0.5907(5) 0.7699(4) 0.3549(4) 0.086(2) Uiso d PD 0.424(4) . .
F F72E 0.6123(6) 0.7704(6) 0.3779(8) 0.103(5) Uiso d PD 0.293(10) . .
F F72F 0.6156(5) 0.7710(8) 0.4265(8) 0.119(5) Uiso d PD 0.283(10) . .
F F73D 0.6158(4) 0.7978(8) 0.4478(4) 0.127(3) Uiso d PD 0.424(4) . .
F F73E 0.6063(5) 0.8257(7) 0.4503(4) 0.093(4) Uiso d PD 0.293(10) . .
F F73F 0.5861(7) 0.8445(4) 0.4279(8) 0.106(5) Uiso d PD 0.283(10) . .
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
C9aA N1A N2A . . 110.1(3) ?
C9aA N1A C11A . . 131.3(3) ?
N2A N1A C11A . . 118.5(3) ?
C3A N2A N1A . . 107.8(3) ?
N2A C3A C3aA . . 110.5(3) ?
N2A C3A C31A . . 118.8(3) ?
C3aA C3A C31A . . 130.7(3) ?
C4A C3aA C9aA . . 118.7(3) ?
C4A C3aA C3A . . 136.7(3) ?
C9aA C3aA C3A . . 104.6(3) ?
C3aA C4A C4aA . . 116.4(3) ?
C3aA C4A C41A . . 122.5(3) ?
C4aA C4A C41A . . 121.1(3) ?
C4A C4aA C5A . . 122.8(4) ?
C4A C4aA C8aA . . 119.5(3) ?
C5A C4aA C8aA . . 117.7(4) ?
C6A C5A C4aA . . 121.5(4) ?
C6A C5A H5A . . 119.3 ?
C4aA C5A H5A . . 119.3 ?
C5A C6A C7A . . 120.4(4) ?
C5A C6A H6A . . 119.8 ?
C7A C6A H6A . . 119.8 ?
C8A C7A C6A . . 121.3(4) ?
C8A C7A C70A . . 121.2(4) ?
C6A C7A C70A . . 117.5(3) ?
C7A C8A C8aA . . 120.5(4) ?
C7A C8A H8A . . 119.7 ?
C8aA C8A H8A . . 119.7 ?
N9A C8aA C8A . . 117.4(3) ?
N9A C8aA C4aA . . 124.0(3) ?
C8A C8aA C4aA . . 118.6(3) ?
C9aA N9A C8aA . . 113.4(3) ?
N9A C9aA N1A . . 125.3(3) ?
N9A C9aA C3aA . . 127.8(3) ?
N1A C9aA C3aA . . 106.9(3) ?
C16A C11A C12A . . 120.7(4) ?
C16A C11A N1A . . 119.6(4) ?
C12A C11A N1A . . 119.7(4) ?
C11A C12A C13A . . 118.5(5) ?
C11A C12A H12A . . 120.7 ?
C13A C12A H12A . . 120.7 ?
C14A C13A C12A . . 120.8(5) ?
C14A C13A H13A . . 119.6 ?
C12A C13A H13A . . 119.6 ?
C13A C14A C15A . . 119.6(4) ?
C13A C14A H14A . . 120.2 ?
C15A C14A H14A . . 120.2 ?
C16A C15A C14A . . 120.1(5) ?
C16A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C11A C16A C15A . . 120.2(5) ?
C11A C16A H16A . . 119.9 ?
C15A C16A H16A . . 119.9 ?
C32A C31A C36A . . 119.4(4) ?
C32A C31A C3A . . 121.3(4) ?
C36A C31A C3A . . 119.3(4) ?
C31A C32A C33A . . 119.6(5) ?
C31A C32A H32A . . 120.2 ?
C33A C32A H32A . . 120.2 ?
C34A C33A C32A . . 119.8(6) ?
C34A C33A H33A . . 120.1 ?
C32A C33A H33A . . 120.1 ?
C33A C34A C35A . . 122.1(5) ?
C33A C34A H34A . . 119.0 ?
C35A C34A H34A . . 119.0 ?
C34A C35A C36A . . 119.2(6) ?
C34A C35A H35A . . 120.4 ?
C36A C35A H35A . . 120.4 ?
C31A C36A C35A . . 120.0(5) ?
C31A C36A H36A . . 120.0 ?
C35A C36A H36A . . 120.0 ?
C46A C41A C42A . . 119.7(4) ?
C46A C41A C4A . . 120.3(4) ?
C42A C41A C4A . . 120.0(4) ?
C41A C42A C43A . . 119.6(5) ?
C41A C42A H42A . . 120.2 ?
C43A C42A H42A . . 120.2 ?
C44A C43A C42A . . 121.2(6) ?
C44A C43A H43A . . 119.4 ?
C42A C43A H43A . . 119.4 ?
C43A C44A C45A . . 120.3(5) ?
C43A C44A H44A . . 119.9 ?
C45A C44A H44A . . 119.9 ?
C44A C45A C46A . . 119.2(5) ?
C44A C45A H45A . . 120.4 ?
C46A C45A H45A . . 120.4 ?
C41A C46A C45A . . 120.0(6) ?
C41A C46A H46A . . 120.0 ?
C45A C46A H46A . . 120.0 ?
F71A C70A F73A . . 106.0(3) ?
F71A C70A F72A . . 105.7(3) ?
F73A C70A F72A . . 105.3(3) ?
F71A C70A C7A . . 114.0(3) ?
F73A C70A C7A . . 112.7(3) ?
F72A C70A C7A . . 112.4(3) ?
F71A C70A N2C . . 98.5(2) ?
F73A C70A N2C . . 150.5(2) ?
F72A C70A N2C . . 51.10(18) ?
C7A C70A N2C . . 70.3(2) ?
C70A F72A N2C . . 109.7(2) ?
C9aB N1B N2B . . 110.3(3) ?
C9aB N1B C11B . . 131.6(4) ?
N2B N1B C11B . . 118.0(3) ?
C3B N2B N1B . . 108.2(3) ?
N2B C3B C3aB . . 110.8(4) ?
N2B C3B C31B . . 117.0(4) ?
C3aB C3B C31B . . 132.2(4) ?
C4B C3aB C9aB . . 118.4(4) ?
C4B C3aB C3B . . 138.0(4) ?
C9aB C3aB C3B . . 103.6(3) ?
C3aB C4B C4aB . . 116.3(4) ?
C3aB C4B C41B . . 122.2(4) ?
C4aB C4B C41B . . 121.4(4) ?
C8aB C4aB C4B . . 119.5(4) ?
C8aB C4aB C5B . . 118.1(4) ?
C4B C4aB C5B . . 122.3(4) ?
C6B C5B C4aB . . 120.8(5) ?
C6B C5B H5B . . 119.6 ?
C4aB C5B H5B . . 119.6 ?
C5B C6B C7B . . 120.5(5) ?
C5B C6B H6B . . 119.7 ?
C7B C6B H6B . . 119.7 ?
C8B C7B C6B . . 121.1(5) ?
C8B C7B C70B . . 119.8(5) ?
C6B C7B C70B . . 119.1(5) ?
C7B C8B C8aB . . 120.4(5) ?
C7B C8B H8B . . 119.8 ?
C8aB C8B H8B . . 119.8 ?
N9B C8aB C4aB . . 124.7(4) ?
N9B C8aB C8B . . 116.3(4) ?
C4aB C8aB C8B . . 119.0(4) ?
C9aB N9B C8aB . . 114.0(4) ?
N9B C9aB N1B . . 126.0(4) ?
N9B C9aB C3aB . . 127.0(4) ?
N1B C9aB C3aB . . 107.0(4) ?
C12B C11B C16B . . 121.1(4) ?
C12B C11B N1B . . 119.9(4) ?
C16B C11B N1B . . 119.0(4) ?
C11B C12B C13B . . 118.1(6) ?
C11B C12B H12B . . 120.9 ?
C13B C12B H12B . . 120.9 ?
C14B C13B C12B . . 120.9(6) ?
C14B C13B H13B . . 119.5 ?
C12B C13B H13B . . 119.5 ?
C15B C14B C13B . . 120.5(5) ?
C15B C14B H14B . . 119.7 ?
C13B C14B H14B . . 119.7 ?
C14B C15B C16B . . 120.5(6) ?
C14B C15B H15B . . 119.8 ?
C16B C15B H15B . . 119.8 ?
C11B C16B C15B . . 118.9(5) ?
C11B C16B H16B . . 120.6 ?
C15B C16B H16B . . 120.6 ?
C36B C31B C32B . . 118.4(4) ?
C36B C31B C3B . . 123.0(4) ?
C32B C31B C3B . . 118.4(4) ?
C33B C32B C31B . . 120.3(5) ?
C33B C32B H32B . . 119.9 ?
C31B C32B H32B . . 119.9 ?
C32B C33B C34B . . 120.0(5) ?
C32B C33B H33B . . 120.0 ?
C34B C33B H33B . . 120.0 ?
C35B C34B C33B . . 120.1(5) ?
C35B C34B H34B . . 120.0 ?
C33B C34B H34B . . 120.0 ?
C36B C35B C34B . . 119.9(5) ?
C36B C35B H35B . . 120.0 ?
C34B C35B H35B . . 120.0 ?
C35B C36B C31B . . 121.2(5) ?
C35B C36B H36B . . 119.4 ?
C31B C36B H36B . . 119.4 ?
C42B C41B C46B . . 118.6(4) ?
C42B C41B C4B . . 121.1(4) ?
C46B C41B C4B . . 120.3(4) ?
C41B C42B C43B . . 120.0(5) ?
C41B C42B H42B . . 120.0 ?
C43B C42B H42B . . 120.0 ?
C44B C43B C42B . . 120.3(6) ?
C44B C43B H43B . . 119.8 ?
C42B C43B H43B . . 119.8 ?
C43B C44B C45B . . 120.8(5) ?
C43B C44B H44B . . 119.6 ?
C45B C44B H44B . . 119.6 ?
C44B C45B C46B . . 119.5(6) ?
C44B C45B H45B . . 120.2 ?
C46B C45B H45B . . 120.2 ?
C45B C46B C41B . . 120.7(6) ?
C45B C46B H46B . . 119.6 ?
C41B C46B H46B . . 119.6 ?
F72C C70B F73C . . 107.3(7) ?
F72G C70B F71G . . 105.1(7) ?
F71B C70B F73B . . 110.5(5) ?
F72C C70B F71C . . 105.7(6) ?
F73C C70B F71C . . 105.5(7) ?
F71B C70B F72B . . 108.4(5) ?
F73B C70B F72B . . 105.7(5) ?
F72G C70B F73G . . 103.4(6) ?
F71G C70B F73G . . 105.7(7) ?
F72C C70B C7B . . 117.2(8) ?
F71B C70B C7B . . 114.6(5) ?
F73C C70B C7B . . 108.9(9) ?
F72G C70B C7B . . 115.9(9) ?
F71G C70B C7B . . 116.6(10) ?
F73B C70B C7B . . 108.6(6) ?
F71C C70B C7B . . 111.6(7) ?
F72B C70B C7B . . 108.7(5) ?
F73G C70B C7B . . 108.8(7) ?
C9aC N1C N2C . . 109.5(3) ?
C9aC N1C C11C . . 130.3(3) ?
N2C N1C C11C . . 119.7(3) ?
C3C N2C N1C . . 108.9(3) ?
C3C N2C F72A . . 99.7(3) ?
N1C N2C F72A . . 122.2(3) ?
C3C N2C C70A . . 87.5(3) ?
N1C N2C C70A . . 113.7(3) ?
N2C C3C C3aC . . 109.6(4) ?
N2C C3C C31C . . 118.5(4) ?
C3aC C3C C31C . . 131.9(4) ?
C4C C3aC C9aC . . 118.1(4) ?
C4C C3aC C3C . . 137.2(4) ?
C9aC C3aC C3C . . 104.7(3) ?
C3aC C4C C4aC . . 116.1(4) ?
C3aC C4C C41C . . 122.3(4) ?
C4aC C4C C41C . . 121.6(4) ?
C5C C4aC C8aC . . 117.4(4) ?
C5C C4aC C4C . . 122.7(5) ?
C8aC C4aC C4C . . 119.9(4) ?
C6C C5C C4aC . . 122.1(5) ?
C6C C5C H5C . . 118.9 ?
C4aC C5C H5C . . 118.9 ?
C5C C6C C7C . . 120.2(5) ?
C5C C6C H6C . . 119.9 ?
C7C C6C H6C . . 119.9 ?
C8C C7C C6C . . 120.0(5) ?
C8C C7C C70C . . 119.9(5) ?
C6C C7C C70C . . 120.0(5) ?
C7C C8C C8aC . . 120.8(5) ?
C7C C8C H8C . . 119.6 ?
C8aC C8C H8C . . 119.6 ?
N9C C8aC C8C . . 116.9(4) ?
N9C C8aC C4aC . . 123.7(4) ?
C8C C8aC C4aC . . 119.4(4) ?
C9aC N9C C8aC . . 114.1(3) ?
N9C C9aC N1C . . 124.6(4) ?
N9C C9aC C3aC . . 128.1(4) ?
N1C C9aC C3aC . . 107.3(4) ?
C16C C11C C12C . . 118.9(4) ?
C16C C11C N1C . . 120.5(4) ?
C12C C11C N1C . . 120.6(4) ?
C13C C12C C11C . . 119.5(4) ?
C13C C12C H12C . . 120.2 ?
C11C C12C H12C . . 120.2 ?
C12C C13C C14C . . 122.0(4) ?
C12C C13C H13C . . 119.0 ?
C14C C13C H13C . . 119.0 ?
C15C C14C C13C . . 118.5(4) ?
C15C C14C H14C . . 120.7 ?
C13C C14C H14C . . 120.7 ?
C14C C15C C16C . . 121.3(4) ?
C14C C15C H15C . . 119.4 ?
C16C C15C H15C . . 119.4 ?
C11C C16C C15C . . 119.7(4) ?
C11C C16C H16C . . 120.1 ?
C15C C16C H16C . . 120.1 ?
C36C C31C C32C . . 116.9(4) ?
C36C C31C C3C . . 122.1(4) ?
C32C C31C C3C . . 120.7(4) ?
C33C C32C C31C . . 120.9(5) ?
C33C C32C H32C . . 119.6 ?
C31C C32C H32C . . 119.6 ?
C34C C33C C32C . . 120.8(5) ?
C34C C33C H33C . . 119.6 ?
C32C C33C H33C . . 119.6 ?
C33C C34C C35C . . 120.2(5) ?
C33C C34C H34C . . 119.9 ?
C35C C34C H34C . . 119.9 ?
C34C C35C C36C . . 119.1(5) ?
C34C C35C H35C . . 120.5 ?
C36C C35C H35C . . 120.5 ?
C31C C36C C35C . . 122.1(5) ?
C31C C36C H36C . . 119.0 ?
C35C C36C H36C . . 119.0 ?
C46C C41C C42C . . 118.0(5) ?
C46C C41C C4C . . 120.2(5) ?
C42C C41C C4C . . 121.7(4) ?
C43C C42C C41C . . 119.6(6) ?
C43C C42C H42C . . 120.2 ?
C41C C42C H42C . . 120.2 ?
C44C C43C C42C . . 120.0(7) ?
C44C C43C H43C . . 120.0 ?
C42C C43C H43C . . 120.0 ?
C45C C44C C43C . . 119.6(7) ?
C45C C44C H44C . . 120.2 ?
C43C C44C H44C . . 120.2 ?
C46C C45C C44C . . 122.1(8) ?
C46C C45C H45C . . 119.0 ?
C44C C45C H45C . . 119.0 ?
C45C C46C C41C . . 120.7(7) ?
C45C C46C H46C . . 119.7 ?
C41C C46C H46C . . 119.7 ?
F73F C70C F71F . . 107.3(6) ?
F72D C70C F73D . . 106.9(6) ?
F72D C70C F71D . . 107.0(5) ?
F73D C70C F71D . . 107.0(6) ?
F73E C70C F72E . . 103.4(6) ?
F73E C70C F71E . . 103.6(6) ?
F72E C70C F71E . . 104.3(6) ?
F73F C70C F72F . . 106.2(6) ?
F71F C70C F72F . . 105.6(6) ?
F73F C70C C7C . . 117.2(6) ?
F72D C70C C7C . . 109.1(5) ?
F71F C70C C7C . . 113.4(6) ?
F73D C70C C7C . . 111.7(6) ?
F73E C70C C7C . . 116.3(6) ?
F71D C70C C7C . . 114.7(5) ?
F72E C70C C7C . . 116.8(6) ?
F71E C70C C7C . . 110.9(8) ?
F72F C70C C7C . . 106.4(7) ?
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 C9aA . 1.380(5) ?
N1A N2A . 1.382(4) ?
N1A C11A . 1.409(5) ?
N2A C3A . 1.317(5) ?
C3A C3aA . 1.442(5) ?
C3A C31A . 1.485(6) ?
C3aA C4A . 1.379(5) ?
C3aA C9aA . 1.415(5) ?
C4A C4aA . 1.413(5) ?
C4A C41A . 1.499(5) ?
C4aA C5A . 1.428(6) ?
C4aA C8aA . 1.436(5) ?
C5A C6A . 1.356(6) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.391(6) ?
C6A H6A . 0.9300 ?
C7A C8A . 1.358(6) ?
C7A C70A . 1.487(5) ?
C8A C8aA . 1.428(5) ?
C8A H8A . 0.9300 ?
C8aA N9A . 1.359(5) ?
N9A C9aA . 1.323(5) ?
C11A C16A . 1.366(6) ?
C11A C12A . 1.383(6) ?
C12A C13A . 1.407(7) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.360(8) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.385(8) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.383(6) ?
C15A H15A . 0.9300 ?
C16A H16A . 0.9300 ?
C31A C32A . 1.366(6) ?
C31A C36A . 1.387(7) ?
C32A C33A . 1.404(8) ?
C32A H32A . 0.9300 ?
C33A C34A . 1.335(9) ?
C33A H33A . 0.9300 ?
C34A C35A . 1.352(9) ?
C34A H34A . 0.9300 ?
C35A C36A . 1.389(7) ?
C35A H35A . 0.9300 ?
C36A H36A . 0.9300 ?
C41A C46A . 1.360(7) ?
C41A C42A . 1.374(7) ?
C42A C43A . 1.375(7) ?
C42A H42A . 0.9300 ?
C43A C44A . 1.338(9) ?
C43A H43A . 0.9300 ?
C44A C45A . 1.368(9) ?
C44A H44A . 0.9300 ?
C45A C46A . 1.397(8) ?
C45A H45A . 0.9300 ?
C46A H46A . 0.9300 ?
C70A F71A . 1.334(2) ?
C70A F73A . 1.336(5) ?
C70A F72A . 1.336(5) ?
N1B C9aB . 1.364(5) ?
N1B N2B . 1.383(5) ?
N1B C11B . 1.440(5) ?
N2B C3B . 1.302(5) ?
C3B C3aB . 1.447(6) ?
C3B C31B . 1.488(6) ?
C3aB C4B . 1.387(6) ?
C3aB C9aB . 1.434(6) ?
C4B C4aB . 1.421(6) ?
C4B C41B . 1.485(6) ?
C4aB C8aB . 1.419(7) ?
C4aB C5B . 1.428(6) ?
C5B C6B . 1.359(7) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.401(8) ?
C6B H6B . 0.9300 ?
C7B C8B . 1.348(7) ?
C7B C70B . 1.517(7) ?
C8B C8aB . 1.431(7) ?
C8B H8B . 0.9300 ?
C8aB N9B . 1.353(5) ?
N9B C9aB . 1.320(6) ?
C11B C12B . 1.370(7) ?
C11B C16B . 1.378(7) ?
C12B C13B . 1.396(8) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.353(9) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.350(9) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.387(7) ?
C15B H15B . 0.9300 ?
C16B H16B . 0.9300 ?
C31B C36B . 1.383(6) ?
C31B C32B . 1.389(6) ?
C32B C33B . 1.372(7) ?
C32B H32B . 0.9300 ?
C33B C34B . 1.376(8) ?
C33B H33B . 0.9300 ?
C34B C35B . 1.369(8) ?
C34B H34B . 0.9300 ?
C35B C36B . 1.361(7) ?
C35B H35B . 0.9300 ?
C36B H36B . 0.9300 ?
C41B C42B . 1.381(7) ?
C41B C46B . 1.396(7) ?
C42B C43B . 1.412(8) ?
C42B H42B . 0.9300 ?
C43B C44B . 1.346(9) ?
C43B H43B . 0.9300 ?
C44B C45B . 1.382(9) ?
C44B H44B . 0.9300 ?
C45B C46B . 1.387(8) ?
C45B H45B . 0.9300 ?
C46B H46B . 0.9300 ?
C70B F72C . 1.333(2) ?
C70B F71B . 1.333(2) ?
C70B F73C . 1.336(2) ?
C70B F72G . 1.336(2) ?
C70B F71G . 1.336(2) ?
C70B F73B . 1.336(2) ?
C70B F71C . 1.337(2) ?
C70B F72B . 1.337(2) ?
C70B F73G . 1.338(2) ?
N1C C9aC . 1.378(5) ?
N1C N2C . 1.380(5) ?
N1C C11C . 1.416(5) ?
N2C C3C . 1.312(5) ?
C3C C3aC . 1.450(6) ?
C3C C31C . 1.467(6) ?
C3aC C4C . 1.397(6) ?
C3aC C9aC . 1.410(6) ?
C4C C4aC . 1.427(7) ?
C4C C41C . 1.473(7) ?
C4aC C5C . 1.423(6) ?
C4aC C8aC . 1.424(7) ?
C5C C6C . 1.343(8) ?
C5C H5C . 0.9300 ?
C6C C7C . 1.414(8) ?
C6C H6C . 0.9300 ?
C7C C8C . 1.363(7) ?
C7C C70C . 1.482(7) ?
C8C C8aC . 1.414(6) ?
C8C H8C . 0.9300 ?
C8aC N9C . 1.361(5) ?
N9C C9aC . 1.321(5) ?
C11C C16C . 1.368(6) ?
C11C C12C . 1.391(6) ?
C12C C13C . 1.354(6) ?
C12C H12C . 0.9300 ?
C13C C14C . 1.361(6) ?
C13C H13C . 0.9300 ?
C14C C15C . 1.352(7) ?
C14C H14C . 0.9300 ?
C15C C16C . 1.379(7) ?
C15C H15C . 0.9300 ?
C16C H16C . 0.9300 ?
C31C C36C . 1.381(6) ?
C31C C32C . 1.394(7) ?
C32C C33C . 1.371(7) ?
C32C H32C . 0.9300 ?
C33C C34C . 1.362(9) ?
C33C H33C . 0.9300 ?
C34C C35C . 1.362(8) ?
C34C H34C . 0.9300 ?
C35C C36C . 1.388(7) ?
C35C H35C . 0.9300 ?
C36C H36C . 0.9300 ?
C41C C46C . 1.384(8) ?
C41C C42C . 1.391(7) ?
C42C C43C . 1.382(8) ?
C42C H42C . 0.9300 ?
C43C C44C . 1.369(12) ?
C43C H43C . 0.9300 ?
C44C C45C . 1.337(12) ?
C44C H44C . 0.9300 ?
C45C C46C . 1.336(10) ?
C45C H45C . 0.9300 ?
C46C H46C . 0.9300 ?
C70C F73F . 1.332(2) ?
C70C F72D . 1.335(2) ?
C70C F71F . 1.336(2) ?
C70C F73D . 1.336(2) ?
C70C F73E . 1.337(2) ?
C70C F71D . 1.337(2) ?
C70C F72E . 1.338(2) ?
C70C F71E . 1.338(2) ?
C70C F72F . 1.339(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 . 0.93 2.57 3.069(5) 114 y
C12B H12B N9B . 0.93 2.32 2.972(6) 127 y
C12C H12C N9C . 0.93 2.37 2.964(6) 121 y
C32B H32B Cg1 5_664 0.93 2.77 3.61 151 y
C42B H42B Cg2 5_664 0.93 2.95 3.90 163 y
C44B H44B Cg4 . 0.93 3.18 3.99 148 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 . . . . 0.0(5) ?
C11A N1A N2A C3A . . . . -179.0(4) ?
N1A N2A C3A C3aA . . . . 1.0(5) ?
N1A N2A C3A C31A . . . . -178.7(4) ?
N2A C3A C3aA C4A . . . . 177.3(5) ?
C31A C3A C3aA C4A . . . . -3.1(8) ?
N2A C3A C3aA C9aA . . . . -1.6(5) ?
C31A C3A C3aA C9aA . . . . 178.0(4) ?
C9aA C3aA C4A C4aA . . . . -3.9(6) ?
C3A C3aA C4A C4aA . . . . 177.4(5) ?
C9aA C3aA C4A C41A . . . . 175.4(4) ?
C3A C3aA C4A C41A . . . . -3.4(8) ?
C3aA C4A C4aA C5A . . . . -179.0(4) ?
C41A C4A C4aA C5A . . . . 1.7(6) ?
C3aA C4A C4aA C8aA . . . . 1.4(6) ?
C41A C4A C4aA C8aA . . . . -177.9(4) ?
C4A C4aA C5A C6A . . . . 178.5(5) ?
C8aA C4aA C5A C6A . . . . -1.9(7) ?
C4aA C5A C6A C7A . . . . 0.9(8) ?
C5A C6A C7A C8A . . . . 0.5(8) ?
C5A C6A C7A C70A . . . . 179.9(4) ?
C6A C7A C8A C8aA . . . . -0.9(7) ?
C70A C7A C8A C8aA . . . . 179.7(4) ?
C7A C8A C8aA N9A . . . . 179.8(4) ?
C7A C8A C8aA C4aA . . . . -0.1(6) ?
C4A C4aA C8aA N9A . . . . 1.1(6) ?
C5A C4aA C8aA N9A . . . . -178.5(4) ?
C4A C4aA C8aA C8A . . . . -179.0(4) ?
C5A C4aA C8aA C8A . . . . 1.4(6) ?
C8A C8aA N9A C9aA . . . . 179.2(4) ?
C4aA C8aA N9A C9aA . . . . -0.9(6) ?
C8aA N9A C9aA N1A . . . . -179.4(4) ?
C8aA N9A C9aA C3aA . . . . -2.0(6) ?
N2A N1A C9aA N9A . . . . 176.9(4) ?
C11A N1A C9aA N9A . . . . -4.3(7) ?
N2A N1A C9aA C3aA . . . . -1.0(5) ?
C11A N1A C9aA C3aA . . . . 177.9(4) ?
C4A C3aA C9aA N9A . . . . 4.6(6) ?
C3A C3aA C9aA N9A . . . . -176.3(4) ?
C4A C3aA C9aA N1A . . . . -177.6(4) ?
C3A C3aA C9aA N1A . . . . 1.5(4) ?
C9aA N1A C11A C16A . . . . 149.9(4) ?
N2A N1A C11A C16A . . . . -31.4(6) y
C9aA N1A C11A C12A . . . . -30.4(7) ?
N2A N1A C11A C12A . . . . 148.4(4) ?
C16A C11A C12A C13A . . . . -0.4(7) ?
N1A C11A C12A C13A . . . . 179.9(4) ?
C11A C12A C13A C14A . . . . 1.4(8) ?
C12A C13A C14A C15A . . . . -2.3(9) ?
C13A C14A C15A C16A . . . . 2.2(8) ?
C12A C11A C16A C15A . . . . 0.3(7) ?
N1A C11A C16A C15A . . . . -179.9(4) ?
C14A C15A C16A C11A . . . . -1.2(7) ?
N2A C3A C31A C32A . . . . -48.3(6) y
C3aA C3A C31A C32A . . . . 132.1(5) ?
N2A C3A C31A C36A . . . . 128.2(4) ?
C3aA C3A C31A C36A . . . . -51.4(6) ?
C36A C31A C32A C33A . . . . -1.2(7) ?
C3A C31A C32A C33A . . . . 175.2(5) ?
C31A C32A C33A C34A . . . . 1.7(9) ?
C32A C33A C34A C35A . . . . -1.3(10) ?
C33A C34A C35A C36A . . . . 0.3(9) ?
C32A C31A C36A C35A . . . . 0.3(7) ?
C3A C31A C36A C35A . . . . -176.3(4) ?
C34A C35A C36A C31A . . . . 0.2(8) ?
C3aA C4A C41A C46A . . . . 116.5(5) ?
C4aA C4A C41A C46A . . . . -64.3(6) ?
C3aA C4A C41A C42A . . . . -65.3(6) y
C4aA C4A C41A C42A . . . . 113.9(5) ?
C46A C41A C42A C43A . . . . 0.2(7) ?
C4A C41A C42A C43A . . . . -178.1(4) ?
C41A C42A C43A C44A . . . . -1.2(8) ?
C42A C43A C44A C45A . . . . 0.8(9) ?
C43A C44A C45A C46A . . . . 0.6(9) ?
C42A C41A C46A C45A . . . . 1.3(7) ?
C4A C41A C46A C45A . . . . 179.5(5) ?
C44A C45A C46A C41A . . . . -1.7(8) ?
C8A C7A C70A F71A . . . . 3.3(6) ?
C6A C7A C70A F71A . . . . -176.1(4) ?
C8A C7A C70A F73A . . . . 124.2(4) ?
C6A C7A C70A F73A . . . . -55.2(5) ?
C8A C7A C70A F72A . . . . -117.0(4) ?
C6A C7A C70A F72A . . . . 63.6(5) ?
C8A C7A C70A N2C . . . . -87.4(4) ?
C6A C7A C70A N2C . . . . 93.2(4) ?
C9aB N1B N2B C3B . . . . 0.5(5) ?
C11B N1B N2B C3B . . . . 178.6(4) ?
N1B N2B C3B C3aB . . . . -1.4(5) ?
N1B N2B C3B C31B . . . . 179.0(4) ?
N2B C3B C3aB C4B . . . . -177.0(5) ?
C31B C3B C3aB C4B . . . . 2.5(9) ?
N2B C3B C3aB C9aB . . . . 1.7(5) ?
C31B C3B C3aB C9aB . . . . -178.8(4) ?
C9aB C3aB C4B C4aB . . . . 1.7(6) ?
C3B C3aB C4B C4aB . . . . -179.7(5) ?
C9aB C3aB C4B C41B . . . . -176.8(4) ?
C3B C3aB C4B C41B . . . . 1.8(8) ?
C3aB C4B C4aB C8aB . . . . 0.0(6) ?
C41B C4B C4aB C8aB . . . . 178.6(4) ?
C3aB C4B C4aB C5B . . . . -179.4(5) ?
C41B C4B C4aB C5B . . . . -0.8(7) ?
C8aB C4aB C5B C6B . . . . 0.5(8) ?
C4B C4aB C5B C6B . . . . 179.9(5) ?
C4aB C5B C6B C7B . . . . -1.4(9) ?
C5B C6B C7B C8B . . . . 2.3(10) ?
C5B C6B C7B C70B . . . . -177.6(6) ?
C6B C7B C8B C8aB . . . . -2.3(9) ?
C70B C7B C8B C8aB . . . . 177.6(5) ?
C4B C4aB C8aB N9B . . . . -1.0(7) ?
C5B C4aB C8aB N9B . . . . 178.4(5) ?
C4B C4aB C8aB C8B . . . . -179.9(5) ?
C5B C4aB C8aB C8B . . . . -0.5(7) ?
C7B C8B C8aB N9B . . . . -177.6(6) ?
C7B C8B C8aB C4aB . . . . 1.4(8) ?
C4aB C8aB N9B C9aB . . . . 0.0(7) ?
C8B C8aB N9B C9aB . . . . 179.0(5) ?
C8aB N9B C9aB N1B . . . . -178.8(4) ?
C8aB N9B C9aB C3aB . . . . 2.0(7) ?
N2B N1B C9aB N9B . . . . -178.7(4) ?
C11B N1B C9aB N9B . . . . 3.5(8) ?
N2B N1B C9aB C3aB . . . . 0.7(5) ?
C11B N1B C9aB C3aB . . . . -177.2(5) ?
C4B C3aB C9aB N9B . . . . -3.0(7) ?
C3B C3aB C9aB N9B . . . . 178.0(5) ?
C4B C3aB C9aB N1B . . . . 177.6(4) ?
C3B C3aB C9aB N1B . . . . -1.4(5) ?
C9aB N1B C11B C12B . . . . -6.2(8) ?
N2B N1B C11B C12B . . . . 176.2(5) ?
C9aB N1B C11B C16B . . . . 174.6(5) ?
N2B N1B C11B C16B . . . . -3.0(7) y
C16B C11B C12B C13B . . . . -1.2(9) ?
N1B C11B C12B C13B . . . . 179.6(5) ?
C11B C12B C13B C14B . . . . 1.6(10) ?
C12B C13B C14B C15B . . . . -0.5(12) ?
C13B C14B C15B C16B . . . . -1.0(11) ?
C12B C11B C16B C15B . . . . -0.2(9) ?
N1B C11B C16B C15B . . . . 179.0(5) ?
C14B C15B C16B C11B . . . . 1.4(10) ?
N2B C3B C31B C36B . . . . -136.1(4) ?
C3aB C3B C31B C36B . . . . 44.4(7) ?
N2B C3B C31B C32B . . . . 39.0(6) y
C3aB C3B C31B C32B . . . . -140.4(5) ?
C36B C31B C32B C33B . . . . 0.0(6) ?
C3B C31B C32B C33B . . . . -175.4(4) ?
C31B C32B C33B C34B . . . . -0.1(6) ?
C32B C33B C34B C35B . . . . 0.8(7) ?
C33B C34B C35B C36B . . . . -1.3(7) ?
C34B C35B C36B C31B . . . . 1.2(7) ?
C32B C31B C36B C35B . . . . -0.5(6) ?
C3B C31B C36B C35B . . . . 174.6(4) ?
C3aB C4B C41B C42B . . . . 63.2(6) y
C4aB C4B C41B C42B . . . . -115.3(5) ?
C3aB C4B C41B C46B . . . . -116.6(5) ?
C4aB C4B C41B C46B . . . . 65.0(6) ?
C46B C41B C42B C43B . . . . 0.2(7) ?
C4B C41B C42B C43B . . . . -179.5(4) ?
C41B C42B C43B C44B . . . . -1.0(8) ?
C42B C43B C44B C45B . . . . 1.0(9) ?
C43B C44B C45B C46B . . . . -0.3(9) ?
C44B C45B C46B C41B . . . . -0.5(8) ?
C42B C41B C46B C45B . . . . 0.5(7) ?
C4B C41B C46B C45B . . . . -179.8(4) ?
C8B C7B C70B F72C . . . . -151.7(13) ?
C6B C7B C70B F72C . . . . 28.3(14) ?
C8B C7B C70B F71B . . . . 4.1(10) ?
C6B C7B C70B F71B . . . . -176.0(9) ?
C8B C7B C70B F73C . . . . 86.4(14) ?
C6B C7B C70B F73C . . . . -93.7(14) ?
C8B C7B C70B F72G . . . . 157.1(13) ?
C6B C7B C70B F72G . . . . -23.0(14) ?
C8B C7B C70B F71G . . . . -78.3(16) ?
C6B C7B C70B F71G . . . . 101.6(16) ?
C8B C7B C70B F73B . . . . 128.1(9) ?
C6B C7B C70B F73B . . . . -51.9(9) ?
C8B C7B C70B F71C . . . . -29.6(12) ?
C6B C7B C70B F71C . . . . 150.3(11) ?
C8B C7B C70B F72B . . . . -117.3(8) ?
C6B C7B C70B F72B . . . . 62.6(9) ?
C8B C7B C70B F73G . . . . 41.1(12) ?
C6B C7B C70B F73G . . . . -139.0(12) ?
C9aC N1C N2C C3C . . . . 0.1(5) ?
C11C N1C N2C C3C . . . . -173.3(4) ?
C9aC N1C N2C F72A . . . . 115.3(3) ?
C11C N1C N2C F72A . . . . -58.1(5) ?
C9aC N1C N2C C70A . . . . 95.8(3) ?
C11C N1C N2C C70A . . . . -77.6(4) ?
F71A C70A N2C C3C . . . . -26.4(3) ?
F73A C70A N2C C3C . . . . -172.3(5) ?
F72A C70A N2C C3C . . . . -129.8(4) ?
C7A C70A N2C C3C . . . . 86.2(3) ?
F71A C70A N2C N1C . . . . -135.9(3) ?
F73A C70A N2C N1C . . . . 78.2(6) ?
F72A C70A N2C N1C . . . . 120.7(3) ?
C7A C70A N2C N1C . . . . -23.3(3) ?
F71A C70A N2C F72A . . . . 103.4(3) ?
F73A C70A N2C F72A . . . . -42.5(5) ?
C7A C70A N2C F72A . . . . -144.0(3) ?
N1C N2C C3C C3aC . . . . -1.4(5) ?
F72A N2C C3C C3aC . . . . -130.4(3) ?
C70A N2C C3C C3aC . . . . -115.5(3) ?
N1C N2C C3C C31C . . . . 176.5(4) ?
F72A N2C C3C C31C . . . . 47.5(4) ?
C70A N2C C3C C31C . . . . 62.4(4) ?
N2C C3C C3aC C4C . . . . -177.5(5) ?
C31C C3C C3aC C4C . . . . 5.0(9) ?
N2C C3C C3aC C9aC . . . . 2.0(5) ?
C31C C3C C3aC C9aC . . . . -175.5(4) ?
C9aC C3aC C4C C4aC . . . . 2.1(6) ?
C3C C3aC C4C C4aC . . . . -178.4(5) ?
C9aC C3aC C4C C41C . . . . -177.6(4) ?
C3C C3aC C4C C41C . . . . 1.9(8) ?
C3aC C4C C4aC C5C . . . . -179.3(4) ?
C41C C4C C4aC C5C . . . . 0.4(7) ?
C3aC C4C C4aC C8aC . . . . -0.2(6) ?
C41C C4C C4aC C8aC . . . . 179.6(4) ?
C8aC C4aC C5C C6C . . . . -0.4(8) ?
C4C C4aC C5C C6C . . . . 178.7(5) ?
C4aC C5C C6C C7C . . . . -0.4(8) ?
C5C C6C C7C C8C . . . . 0.4(8) ?
C5C C6C C7C C70C . . . . -176.0(5) ?
C6C C7C C8C C8aC . . . . 0.3(7) ?
C70C C7C C8C C8aC . . . . 176.7(4) ?
C7C C8C C8aC N9C . . . . -178.7(4) ?
C7C C8C C8aC C4aC . . . . -1.1(7) ?
C5C C4aC C8aC N9C . . . . 178.6(4) ?
C4C C4aC C8aC N9C . . . . -0.6(7) ?
C5C C4aC C8aC C8C . . . . 1.2(7) ?
C4C C4aC C8aC C8C . . . . -178.0(4) ?
C8C C8aC N9C C9aC . . . . 176.8(4) ?
C4aC C8aC N9C C9aC . . . . -0.7(6) ?
C8aC N9C C9aC N1C . . . . -178.9(4) ?
C8aC N9C C9aC C3aC . . . . 3.1(6) ?
N2C N1C C9aC N9C . . . . -177.2(4) ?
C11C N1C C9aC N9C . . . . -4.7(7) ?
N2C N1C C9aC C3aC . . . . 1.2(5) ?
C11C N1C C9aC C3aC . . . . 173.7(4) ?
C4C C3aC C9aC N9C . . . . -3.9(7) ?
C3C C3aC C9aC N9C . . . . 176.4(4) ?
C4C C3aC C9aC N1C . . . . 177.8(4) ?
C3C C3aC C9aC N1C . . . . -1.9(5) ?
C9aC N1C C11C C16C . . . . -157.1(5) ?
N2C N1C C11C C16C . . . . 14.8(6) y
C9aC N1C C11C C12C . . . . 22.6(7) ?
N2C N1C C11C C12C . . . . -165.5(4) ?
C16C C11C C12C C13C . . . . -0.1(8) ?
N1C C11C C12C C13C . . . . -179.8(5) ?
C11C C12C C13C C14C . . . . 0.8(8) ?
C12C C13C C14C C15C . . . . -1.7(9) ?
C13C C14C C15C C16C . . . . 1.9(10) ?
C12C C11C C16C C15C . . . . 0.3(8) ?
N1C C11C C16C C15C . . . . 180.0(5) ?
C14C C15C C16C C11C . . . . -1.2(9) ?
N2C C3C C31C C36C . . . . -136.7(4) ?
C3aC C3C C31C C36C . . . . 40.6(7) ?
N2C C3C C31C C32C . . . . 36.6(6) y
C3aC C3C C31C C32C . . . . -146.1(5) ?
C36C C31C C32C C33C . . . . 1.2(7) ?
C3C C31C C32C C33C . . . . -172.5(5) ?
C31C C32C C33C C34C . . . . -0.6(8) ?
C32C C33C C34C C35C . . . . -1.4(9) ?
C33C C34C C35C C36C . . . . 2.7(8) ?
C32C C31C C36C C35C . . . . 0.1(7) ?
C3C C31C C36C C35C . . . . 173.7(4) ?
C34C C35C C36C C31C . . . . -2.1(8) ?
C3aC C4C C41C C46C . . . . -117.6(6) ?
C4aC C4C C41C C46C . . . . 62.6(7) ?
C3aC C4C C41C C42C . . . . 59.7(7) y
C4aC C4C C41C C42C . . . . -120.1(5) ?
C46C C41C C42C C43C . . . . -0.2(8) ?
C4C C41C C42C C43C . . . . -177.5(5) ?
C41C C42C C43C C44C . . . . 0.1(9) ?
C42C C43C C44C C45C . . . . -0.1(12) ?
C43C C44C C45C C46C . . . . 0.1(15) ?
C44C C45C C46C C41C . . . . -0.1(14) ?
C42C C41C C46C C45C . . . . 0.2(10) ?
C4C C41C C46C C45C . . . . 177.5(7) ?
C8C C7C C70C F73F . . . . 42.7(12) ?
C6C C7C C70C F73F . . . . -140.8(11) ?
C8C C7C C70C F72D . . . . -116.2(8) ?
C6C C7C C70C F72D . . . . 60.2(9) ?
C8C C7C C70C F71F . . . . -83.1(10) ?
C6C C7C C70C F71F . . . . 93.4(10) ?
C8C C7C C70C F73D . . . . 125.8(10) ?
C6C C7C C70C F73D . . . . -57.8(10) ?
C8C C7C C70C F73E . . . . 88.6(10) ?
C6C C7C C70C F73E . . . . -94.9(10) ?
C8C C7C C70C F71D . . . . 3.8(9) ?
C6C C7C C70C F71D . . . . -179.7(8) ?
C8C C7C C70C F72E . . . . -148.7(10) ?
C6C C7C C70C F72E . . . . 27.8(11) ?
C8C C7C C70C F71E . . . . -29.3(12) ?
C6C C7C C70C F71E . . . . 147.1(11) ?
C8C C7C C70C F72F . . . . 161.3(10) ?
C6C C7C C70C F72F . . . . -22.3(11) ?
