#------------------------------------------------------------------------------
#$Date: 2023-07-06 03:46:59 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159457.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_7159457
loop_
_publ_author_name
'Yamamoto, Koji'
'Matsui, Shun'
'Kato, Shin-Ichiro'
'Nakamura, Yosuke'
_publ_section_title
;
 A series of boron difluoride complexes of azinylcarbazoles: synthesis and
 structure-property relationships.
;
_journal_issue                   26
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5398
_journal_page_last               5405
_journal_paper_doi               10.1039/d3ob00795b
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C24 H26 B F2 N3'
_chemical_formula_sum            'C24 H26 B F2 N3'
_chemical_formula_weight         405.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-05 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.172(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1855(3)
_cell_length_b                   11.2431(2)
_cell_length_c                   11.9494(2)
_cell_measurement_reflns_used    26854
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.0050
_cell_measurement_theta_min      2.6020
_cell_volume                     2053.89(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  77.00   0.25    5.00    --  -13.00  55.00 -36.00  720
  2  ω   -103.00  77.00   0.25    5.00    --  -13.00  55.00 108.00  720
  3  ω    -86.25  52.00   0.25    5.00    --  -13.00  55.00-108.00  553
  4  ω    -53.00   8.00   0.25    5.00    --  -13.00   0.00-180.00  244
  5  ω   -103.00  11.00   0.25    5.00    --  -13.00  55.00  36.00  456
;
_diffrn_measurement_device       'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124232000
_diffrn_orient_matrix_UB_12      0.0150581000
_diffrn_orient_matrix_UB_13      -0.0499009000
_diffrn_orient_matrix_UB_21      -0.0446904000
_diffrn_orient_matrix_UB_22      0.0022449000
_diffrn_orient_matrix_UB_23      -0.0357398000
_diffrn_orient_matrix_UB_31      -0.0014278000
_diffrn_orient_matrix_UB_32      0.0611937000
_diffrn_orient_matrix_UB_33      0.0135538000
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.904
_diffrn_reflns_theta_min         2.665
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0397
_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)+(0.0595P)²+0.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5150
_reflns_number_total             5480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00795b2.cif
_cod_data_source_block           190120_yamakou__autored
_cod_database_code               7159457
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H26 B F2 N3'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 92.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.84
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K),
 C00M(H00M), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00C,H00D), C00P(H00F,H00H,H00J), C00Q(H00L,H00O,H00P), C00R(H00Q,
 H00R,H00S), C00S(H00T,H00U,H00V), C00T(H00W,H00X,H00Y)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.566
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.35010(4) 0.38411(6) 0.14402(5) 0.02957(15) Uani 1 1 d . . . . .
F002 F 0.42480(4) 0.55265(6) 0.21692(6) 0.02903(15) Uani 1 1 d . . . . .
N003 N 0.44929(5) 0.38227(7) 0.34777(7) 0.01818(16) Uani 1 1 d . . . . .
N004 N 0.30845(5) 0.49616(7) 0.28968(7) 0.01907(16) Uani 1 1 d . . . . .
N005 N 0.51465(6) 0.34187(7) 0.31009(7) 0.02112(17) Uani 1 1 d . . . . .
C006 C 0.30019(6) 0.46529(8) 0.63234(8) 0.01792(17) Uani 1 1 d . . . . .
C007 C 0.37631(6) 0.41527(8) 0.49101(8) 0.01734(17) Uani 1 1 d . . . . .
C008 C 0.31206(6) 0.47875(8) 0.40456(8) 0.01749(17) Uani 1 1 d . . . . .
C009 C 0.36844(6) 0.40879(8) 0.60432(8) 0.01854(18) Uani 1 1 d . . . . .
H009 H 0.410639 0.364731 0.664167 0.022 Uiso 1 1 calc R U . . .
C00A C 0.29521(6) 0.45455(9) 0.75823(8) 0.02030(18) Uani 1 1 d . . . . .
C00B C 0.23683(6) 0.52800(8) 0.54316(8) 0.01847(18) Uani 1 1 d . . . . .
H00B H 0.190190 0.566337 0.560605 0.022 Uiso 1 1 calc R U . . .
C00C C 0.24186(6) 0.53444(8) 0.42901(8) 0.01774(17) Uani 1 1 d . . . . .
C00D C 0.23323(6) 0.56362(9) 0.23573(8) 0.01962(18) Uani 1 1 d . . . . .
C00E C 0.11107(6) 0.65164(9) 0.28291(8) 0.02052(19) Uani 1 1 d . . . . .
H00E H 0.082423 0.668615 0.338883 0.025 Uiso 1 1 calc R U . . .
C00F C 0.44780(6) 0.36388(8) 0.45895(8) 0.01781(17) Uani 1 1 d . . . . .
C00G C 0.58011(6) 0.28561(8) 0.38655(9) 0.02183(19) Uani 1 1 d . . . . .
H00G H 0.627326 0.260495 0.361586 0.026 Uiso 1 1 calc R U . . .
C00H C 0.07425(6) 0.68935(9) 0.16601(8) 0.02158(19) Uani 1 1 d . . . . .
C00I C 0.19827(7) 0.60207(9) 0.11849(9) 0.0234(2) Uani 1 1 d . . . . .
H00I H 0.227432 0.586693 0.062762 0.028 Uiso 1 1 calc R U . . .
C00J C 0.18999(6) 0.58893(9) 0.31820(8) 0.01918(18) Uani 1 1 d . . . . .
C00K C 0.51631(7) 0.29794(9) 0.53905(9) 0.02231(19) Uani 1 1 d . . . . .
H00K H 0.515276 0.279952 0.616260 0.027 Uiso 1 1 calc R U . . .
C00L C 0.38647(7) 0.46314(11) 0.85195(9) 0.0284(2) Uani 1 1 d . . . . .
H00A H 0.422254 0.395805 0.843047 0.043 Uiso 1 1 calc R U . . .
H00C H 0.381026 0.461382 0.931230 0.043 Uiso 1 1 calc R U . . .
H00D H 0.414368 0.537726 0.841387 0.043 Uiso 1 1 calc R U . . .
C00M C 0.11961(7) 0.66340(10) 0.08599(9) 0.0244(2) Uani 1 1 d . . . . .
H00M H 0.095028 0.689206 0.006193 0.029 Uiso 1 1 calc R U . . .
C00N C 0.58407(7) 0.26055(9) 0.50338(9) 0.0240(2) Uani 1 1 d . . . . .
H00N H 0.632356 0.218894 0.555974 0.029 Uiso 1 1 calc R U . . .
C00O C -0.01534(6) 0.75077(10) 0.12161(9) 0.0243(2) Uani 1 1 d . . . . .
C00P C 0.23740(8) 0.55192(12) 0.78328(10) 0.0337(3) Uani 1 1 d . . . . .
H00F H 0.257343 0.629931 0.765935 0.051 Uiso 1 1 calc R U . . .
H00H H 0.241289 0.548679 0.866820 0.051 Uiso 1 1 calc R U . . .
H00J H 0.176579 0.539436 0.733123 0.051 Uiso 1 1 calc R U . . .
C00Q C -0.01189(7) 0.86139(11) 0.04829(11) 0.0314(2) Uani 1 1 d . . . . .
H00L H 0.030579 0.918064 0.097688 0.047 Uiso 1 1 calc R U . . .
H00O H -0.069834 0.898559 0.019917 0.047 Uiso 1 1 calc R U . . .
H00P H 0.005803 0.838261 -0.019604 0.047 Uiso 1 1 calc R U . . .
C00R C 0.25565(9) 0.33284(12) 0.76992(11) 0.0357(3) Uani 1 1 d . . . . .
H00Q H 0.196591 0.327169 0.712220 0.054 Uiso 1 1 calc R U . . .
H00R H 0.252804 0.324088 0.850166 0.054 Uiso 1 1 calc R U . . .
H00S H 0.292339 0.269635 0.754824 0.054 Uiso 1 1 calc R U . . .
C00S C -0.04591(8) 0.79213(13) 0.22398(11) 0.0348(3) Uani 1 1 d . . . . .
H00T H -0.053396 0.722906 0.269552 0.052 Uiso 1 1 calc R U . . .
H00U H -0.101767 0.834216 0.192020 0.052 Uiso 1 1 calc R U . . .
H00V H -0.002072 0.845696 0.275748 0.052 Uiso 1 1 calc R U . . .
C00T C -0.08260(8) 0.66257(12) 0.04429(12) 0.0378(3) Uani 1 1 d . . . . .
H00W H -0.064298 0.637216 -0.022461 0.057 Uiso 1 1 calc R U . . .
H00X H -0.139954 0.701196 0.014195 0.057 Uiso 1 1 calc R U . . .
H00Y H -0.086435 0.593063 0.091821 0.057 Uiso 1 1 calc R U . . .
B00U B 0.37973(7) 0.45664(10) 0.24171(9) 0.0205(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 N003 B00U 109.25(7) . . ?
C00F N003 N005 122.83(8) . . ?
C00F N003 B00U 127.88(8) . . ?
C008 N004 C00D 106.48(7) . . ?
C008 N004 B00U 123.43(8) . . ?
C00D N004 B00U 129.84(8) . . ?
C00G N005 N003 118.00(8) . . ?
C009 C006 C00A 119.67(8) . . ?
C00B C006 C009 118.79(8) . . ?
C00B C006 C00A 121.52(8) . . ?
C008 C007 C009 117.30(8) . . ?
C008 C007 C00F 118.16(8) . . ?
C009 C007 C00F 124.51(8) . . ?
N004 C008 C007 126.22(8) . . ?
N004 C008 C00C 111.87(8) . . ?
C007 C008 C00C 121.91(8) . . ?
C006 C009 H009 118.9 . . ?
C007 C009 C006 122.25(8) . . ?
C007 C009 H009 118.9 . . ?
C00L C00A C006 111.20(8) . . ?
C00L C00A C00R 108.63(9) . . ?
C00P C00A C006 111.51(8) . . ?
C00P C00A C00L 108.38(9) . . ?
C00P C00A C00R 108.61(9) . . ?
C00R C00A C006 108.44(8) . . ?
C006 C00B H00B 119.8 . . ?
C00C C00B C006 120.42(8) . . ?
C00C C00B H00B 119.8 . . ?
C008 C00C C00J 105.24(8) . . ?
C00B C00C C008 119.31(8) . . ?
C00B C00C C00J 135.45(9) . . ?
N004 C00D C00J 110.08(8) . . ?
C00I C00D N004 129.41(9) . . ?
C00I C00D C00J 120.49(9) . . ?
C00H C00E H00E 119.9 . . ?
C00H C00E C00J 120.26(9) . . ?
C00J C00E H00E 119.9 . . ?
N003 C00F C007 118.09(8) . . ?
N003 C00F C00K 118.83(8) . . ?
C00K C00F C007 123.07(8) . . ?
N005 C00G H00G 118.3 . . ?
N005 C00G C00N 123.48(9) . . ?
C00N C00G H00G 118.3 . . ?
C00E C00H C00M 117.98(9) . . ?
C00E C00H C00O 121.89(9) . . ?
C00M C00H C00O 120.03(8) . . ?
C00D C00I H00I 121.1 . . ?
C00M C00I C00D 117.86(9) . . ?
C00M C00I H00I 121.1 . . ?
C00D C00J C00C 106.32(8) . . ?
C00E C00J C00C 133.34(9) . . ?
C00E C00J C00D 120.29(8) . . ?
C00F C00K H00K 120.6 . . ?
C00N C00K C00F 118.78(9) . . ?
C00N C00K H00K 120.6 . . ?
C00A C00L H00A 109.5 . . ?
C00A C00L H00C 109.5 . . ?
C00A C00L H00D 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00C C00L H00D 109.5 . . ?
C00H C00M H00M 118.4 . . ?
C00I C00M C00H 123.10(9) . . ?
C00I C00M H00M 118.4 . . ?
C00G C00N H00N 121.0 . . ?
C00K C00N C00G 117.95(9) . . ?
C00K C00N H00N 121.0 . . ?
C00H C00O C00T 108.65(9) . . ?
C00Q C00O C00H 110.79(8) . . ?
C00Q C00O C00S 106.95(10) . . ?
C00Q C00O C00T 109.36(9) . . ?
C00S C00O C00H 112.09(8) . . ?
C00S C00O C00T 108.95(10) . . ?
C00A C00P H00F 109.5 . . ?
C00A C00P H00H 109.5 . . ?
C00A C00P H00J 109.5 . . ?
H00F C00P H00H 109.5 . . ?
H00F C00P H00J 109.5 . . ?
H00H C00P H00J 109.5 . . ?
C00O C00Q H00L 109.5 . . ?
C00O C00Q H00O 109.5 . . ?
C00O C00Q H00P 109.5 . . ?
H00L C00Q H00O 109.5 . . ?
H00L C00Q H00P 109.5 . . ?
H00O C00Q H00P 109.5 . . ?
C00A C00R H00Q 109.5 . . ?
C00A C00R H00R 109.5 . . ?
C00A C00R H00S 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
H00Q C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?
C00O C00S H00T 109.5 . . ?
C00O C00S H00U 109.5 . . ?
C00O C00S H00V 109.5 . . ?
H00T C00S H00U 109.5 . . ?
H00T C00S H00V 109.5 . . ?
H00U C00S H00V 109.5 . . ?
C00O C00T H00W 109.5 . . ?
C00O C00T H00X 109.5 . . ?
C00O C00T H00Y 109.5 . . ?
H00W C00T H00X 109.5 . . ?
H00W C00T H00Y 109.5 . . ?
H00X C00T H00Y 109.5 . . ?
F001 B00U F002 109.96(8) . . ?
F001 B00U N003 108.45(8) . . ?
F001 B00U N004 113.51(9) . . ?
F002 B00U N003 106.79(8) . . ?
F002 B00U N004 111.83(8) . . ?
N004 B00U N003 105.96(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 B00U 1.3747(12) . ?
F002 B00U 1.3881(13) . ?
N003 N005 1.3570(11) . ?
N003 C00F 1.3525(12) . ?
N003 B00U 1.6235(13) . ?
N004 C008 1.3688(11) . ?
N004 C00D 1.3991(12) . ?
N004 B00U 1.5137(13) . ?
N005 C00G 1.3120(13) . ?
C006 C009 1.4067(13) . ?
C006 C00A 1.5374(12) . ?
C006 C00B 1.4024(13) . ?
C007 C008 1.3973(12) . ?
C007 C009 1.4028(12) . ?
C007 C00F 1.4527(12) . ?
C008 C00C 1.4095(12) . ?
C009 H009 0.9500 . ?
C00A C00L 1.5359(14) . ?
C00A C00P 1.5323(14) . ?
C00A C00R 1.5364(15) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.3948(12) . ?
C00C C00J 1.4502(12) . ?
C00D C00I 1.3961(13) . ?
C00D C00J 1.4124(13) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.3926(13) . ?
C00E C00J 1.3975(13) . ?
C00F C00K 1.4136(13) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.4049(14) . ?
C00H C00M 1.4141(14) . ?
C00H C00O 1.5348(13) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.3865(14) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.3668(14) . ?
C00L H00A 0.9800 . ?
C00L H00C 0.9800 . ?
C00L H00D 0.9800 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O C00Q 1.5329(15) . ?
C00O C00S 1.5345(16) . ?
C00O C00T 1.5366(16) . ?
C00P H00F 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00J 0.9800 . ?
C00Q H00L 0.9800 . ?
C00Q H00O 0.9800 . ?
C00Q H00P 0.9800 . ?
C00R H00Q 0.9800 . ?
C00R H00R 0.9800 . ?
C00R H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 0.9800 . ?
C00S H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?
C00T H00Y 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N003 N005 C00G C00N 2.93(14) . . . . ?
N003 C00F C00K C00N 3.47(14) . . . . ?
N004 C008 C00C C00B -178.39(8) . . . . ?
N004 C008 C00C C00J 1.07(11) . . . . ?
N004 C00D C00I C00M 176.74(10) . . . . ?
N004 C00D C00J C00C 0.30(11) . . . . ?
N004 C00D C00J C00E -177.51(9) . . . . ?
N005 N003 C00F C007 177.59(8) . . . . ?
N005 N003 C00F C00K -1.18(14) . . . . ?
N005 N003 B00U F001 56.67(10) . . . . ?
N005 N003 B00U F002 -61.78(9) . . . . ?
N005 N003 B00U N004 178.86(7) . . . . ?
N005 C00G C00N C00K -0.62(16) . . . . ?
C006 C00B C00C C008 -0.95(14) . . . . ?
C006 C00B C00C C00J 179.79(10) . . . . ?
C007 C008 C00C C00B 1.10(14) . . . . ?
C007 C008 C00C C00J -179.44(8) . . . . ?
C007 C00F C00K C00N -175.23(9) . . . . ?
C008 N004 C00D C00I -177.71(10) . . . . ?
C008 N004 C00D C00J 0.34(11) . . . . ?
C008 N004 B00U F001 124.65(10) . . . . ?
C008 N004 B00U F002 -110.24(10) . . . . ?
C008 N004 B00U N003 5.74(12) . . . . ?
C008 C007 C009 C006 -1.30(14) . . . . ?
C008 C007 C00F N003 1.32(13) . . . . ?
C008 C007 C00F C00K -179.97(9) . . . . ?
C008 C00C C00J C00D -0.81(10) . . . . ?
C008 C00C C00J C00E 176.60(10) . . . . ?
C009 C006 C00A C00L 40.13(12) . . . . ?
C009 C006 C00A C00P 161.23(10) . . . . ?
C009 C006 C00A C00R -79.24(11) . . . . ?
C009 C006 C00B C00C -0.28(14) . . . . ?
C009 C007 C008 N004 179.43(9) . . . . ?
C009 C007 C008 C00C 0.02(14) . . . . ?
C009 C007 C00F N003 -176.67(9) . . . . ?
C009 C007 C00F C00K 2.04(15) . . . . ?
C00A C006 C009 C007 179.91(9) . . . . ?
C00A C006 C00B C00C -178.71(9) . . . . ?
C00B C006 C009 C007 1.45(14) . . . . ?
C00B C006 C00A C00L -141.46(10) . . . . ?
C00B C006 C00A C00P -20.36(13) . . . . ?
C00B C006 C00A C00R 99.17(11) . . . . ?
C00B C00C C00J C00D 178.53(11) . . . . ?
C00B C00C C00J C00E -4.07(19) . . . . ?
C00D N004 C008 C007 179.64(9) . . . . ?
C00D N004 C008 C00C -0.90(11) . . . . ?
C00D N004 B00U F001 -61.74(13) . . . . ?
C00D N004 B00U F002 63.37(13) . . . . ?
C00D N004 B00U N003 179.36(9) . . . . ?
C00D C00I C00M C00H 0.62(16) . . . . ?
C00E C00H C00M C00I 0.31(16) . . . . ?
C00E C00H C00O C00Q 133.75(11) . . . . ?
C00E C00H C00O C00S 14.36(14) . . . . ?
C00E C00H C00O C00T -106.09(12) . . . . ?
C00F N003 N005 C00G -1.99(13) . . . . ?
C00F N003 B00U F001 -125.54(10) . . . . ?
C00F N003 B00U F002 116.00(10) . . . . ?
C00F N003 B00U N004 -3.35(13) . . . . ?
C00F C007 C008 N004 1.30(14) . . . . ?
C00F C007 C008 C00C -178.12(8) . . . . ?
C00F C007 C009 C006 176.70(9) . . . . ?
C00F C00K C00N C00G -2.61(15) . . . . ?
C00H C00E C00J C00C -176.89(10) . . . . ?
C00H C00E C00J C00D 0.22(15) . . . . ?
C00I C00D C00J C00C 178.56(9) . . . . ?
C00I C00D C00J C00E 0.75(15) . . . . ?
C00J C00D C00I C00M -1.14(15) . . . . ?
C00J C00E C00H C00M -0.73(15) . . . . ?
C00J C00E C00H C00O 175.68(9) . . . . ?
C00M C00H C00O C00Q -49.91(13) . . . . ?
C00M C00H C00O C00S -169.30(10) . . . . ?
C00M C00H C00O C00T 70.25(12) . . . . ?
C00O C00H C00M C00I -176.17(10) . . . . ?
B00U N003 N005 C00G 175.93(8) . . . . ?
B00U N003 C00F C007 0.08(14) . . . . ?
B00U N003 C00F C00K -178.69(9) . . . . ?
B00U N004 C008 C007 -5.47(15) . . . . ?
B00U N004 C008 C00C 173.99(8) . . . . ?
B00U N004 C00D C00I 7.84(17) . . . . ?
B00U N004 C00D C00J -174.10(9) . . . . ?
