#------------------------------------------------------------------------------
#$Date: 2024-02-03 04:24:45 +0200 (Sat, 03 Feb 2024) $
#$Revision: 289299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248091.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_7248091
loop_
_publ_author_name
'Wen, Xinyi'
'Shao, Yixin'
'Chen, Ye-Tao'
'He, Jiaxing'
'Chen, Shun-Li'
'Dang, Li'
'Li, Ming-De'
_publ_section_title
;
 Dual-rotor strategy for organic cocrystals with enhanced near-infrared
 photothermal conversion
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              4503
_journal_page_last               4508
_journal_paper_doi               10.1039/D4RA00002A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C12 H4 N4, C16 H14'
_chemical_formula_sum            'C28 H18 N4'
_chemical_formula_weight         410.46
_chemical_name_systematic        DTQ
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-04
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-04 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.064(4)
_cell_angle_beta                 90.087(3)
_cell_angle_gamma                96.951(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7935(3)
_cell_length_b                   8.9755(4)
_cell_length_c                   17.3317(7)
_cell_measurement_reflns_used    6197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.6390
_cell_measurement_theta_min      6.1860
_cell_volume                     1025.47(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -45.00   0.50    0.50    --    0.00 -37.00 -60.00   86
  2  ω    -17.00  19.00   0.50    0.50    --    0.00 -37.00 -60.00   72
  3  ω     57.00  89.00   0.50    0.50    --    0.00  19.00 -60.00   64
  4  ω    -19.00  43.00   0.50    0.50    --    0.00  19.00 -60.00  124
  5  ω      0.00  36.00   0.50    1.26    --   89.30 -61.00-180.00   72
  6  ω     40.00 114.00   0.50    1.26    --   89.30 -61.00-180.00  148
  7  ω      2.00  83.00   0.50    1.26    --   89.30 -61.00  60.00  162
  8  ω     70.00 122.00   0.50    1.26    --   89.30 -82.00 -30.00  104
  9  ω     52.00 108.00   0.50    1.26    --   89.30 -61.00 -90.00  112
 10  ω      9.00  48.00   0.50    1.26    --   89.30 -82.00 -30.00   78
 11  ω     40.00 104.00   0.50    1.26    --   89.30 -30.00  30.00  128
 12  ω     18.00 107.00   0.50    1.26    --   89.30 -82.00-180.00  178
 13  ω     69.00 178.00   0.50    1.26    --   89.30  45.00  30.00  218
 14  ω      9.00  46.00   0.50    1.26    --   89.30 -61.00 -90.00   74
 15  ω    111.00 179.00   0.50    1.26    --   89.30  45.00   0.00  136
 16  ω     32.00  68.00   0.50    1.26    --   89.30 -82.00  60.00   72
 17  ω     82.00 115.00   0.50    1.26    --   89.30 -82.00  60.00   66
 18  ω    114.00 177.00   0.50    1.26    --   89.30  30.00 120.00  126
 19  ω     70.00  96.00   0.50    1.26    --   89.30  45.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036423000
_diffrn_orient_matrix_UB_12      -0.1077332000
_diffrn_orient_matrix_UB_13      -0.0816783000
_diffrn_orient_matrix_UB_21      -0.0168510000
_diffrn_orient_matrix_UB_22      0.1361575000
_diffrn_orient_matrix_UB_23      -0.0399496000
_diffrn_orient_matrix_UB_31      0.2278843000
_diffrn_orient_matrix_UB_32      0.0337992000
_diffrn_orient_matrix_UB_33      0.0008704000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8546
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.906
_diffrn_reflns_theta_min         5.078
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0389
_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)+(0.0670P)²+0.2567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3510
_reflns_number_total             3769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra00002a2.cif
_cod_data_source_block           20211030d
_cod_database_code               7248091
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N '
_chemical_oxdiff_usercomment     'C H N'
_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 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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:
 C005(H005), C006(H006), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N001 N 0.82793(15) 0.75208(11) 0.16532(6) 0.0253(2) Uani 1 1 d . . . . .
N002 N 0.84324(15) 0.32080(11) -0.00482(6) 0.0255(2) Uani 1 1 d . . . . .
N003 N 0.85718(15) 0.28646(11) 0.53448(6) 0.0265(2) Uani 1 1 d . . . . .
N004 N 0.81012(15) -0.15022(11) 0.36203(6) 0.0255(2) Uani 1 1 d . . . . .
C005 C 0.87129(15) 0.46699(12) 0.28424(6) 0.0170(2) Uani 1 1 d . . . . .
H005 H 0.876773 0.573392 0.295770 0.020 Uiso 1 1 calc R U . . .
C006 C 0.87186(15) 0.39109(12) 0.34354(6) 0.0169(2) Uani 1 1 d . . . . .
H006 H 0.880466 0.446039 0.395499 0.020 Uiso 1 1 calc R U . . .
C007 C 0.84260(16) 0.62298(12) 0.15506(6) 0.0189(2) Uani 1 1 d . . . . .
C008 C 0.34695(15) 0.13448(12) 0.29680(6) 0.0171(2) Uani 1 1 d . . . . .
C009 C 0.82969(16) -0.01849(12) 0.37327(6) 0.0191(2) Uani 1 1 d . . . . .
C00A C 0.85413(16) 0.22433(12) 0.46942(6) 0.0194(2) Uani 1 1 d . . . . .
C00B C 0.34068(15) 0.15448(12) 0.15908(6) 0.0180(2) Uani 1 1 d . . . . .
C00C C 0.85475(15) 0.46094(12) 0.14169(6) 0.0176(2) Uani 1 1 d . . . . .
C00D C 0.85928(15) 0.22516(12) 0.32762(6) 0.0166(2) Uani 1 1 d . . . . .
C00E C 0.34138(15) 0.06308(12) 0.21603(6) 0.0180(2) Uani 1 1 d . . . . .
C00F C 0.84967(15) 0.14660(12) 0.38801(6) 0.0174(2) Uani 1 1 d . . . . .
C00G C 0.35799(15) 0.29944(12) 0.32103(6) 0.0171(2) Uani 1 1 d . . . . .
C00H C 0.85543(15) 0.14339(12) 0.24608(6) 0.0174(2) Uani 1 1 d . . . . .
H00H H 0.850306 0.037012 0.234491 0.021 Uiso 1 1 calc R U . . .
C00I C 0.34092(15) 0.04657(12) 0.35714(7) 0.0196(2) Uani 1 1 d . . . . .
H00I H 0.335516 -0.059649 0.342580 0.023 Uiso 1 1 calc R U . . .
C00J C 0.84902(16) 0.38208(12) 0.06036(6) 0.0189(2) Uani 1 1 d . . . . .
C00K C 0.36632(15) 0.39129(12) 0.26402(7) 0.0184(2) Uani 1 1 d . . . . .
C00L C 0.86223(15) 0.38471(12) 0.20264(6) 0.0167(2) Uani 1 1 d . . . . .
C00M C 0.35987(15) 0.36493(12) 0.40402(6) 0.0203(2) Uani 1 1 d . . . . .
H00M H 0.366631 0.470910 0.420684 0.024 Uiso 1 1 calc R U . . .
C00N C 0.85918(15) 0.21962(12) 0.18697(6) 0.0178(2) Uani 1 1 d . . . . .
H00N H 0.859830 0.165256 0.135050 0.021 Uiso 1 1 calc R U . . .
C00O C 0.35586(16) 0.40716(13) 0.12282(7) 0.0213(2) Uani 1 1 d . . . . .
H00O H 0.366888 0.513678 0.137249 0.026 Uiso 1 1 calc R U . . .
C00P C 0.35486(15) 0.31968(12) 0.18334(6) 0.0177(2) Uani 1 1 d . . . . .
C00Q C 0.32436(17) 0.08799(13) 0.07616(7) 0.0233(3) Uani 1 1 d . . . . .
H00Q H 0.313983 -0.018184 0.059588 0.028 Uiso 1 1 calc R U . . .
C00R C 0.34290(16) 0.11445(13) 0.43533(7) 0.0227(2) Uani 1 1 d . . . . .
H00R H 0.338254 0.054434 0.473173 0.027 Uiso 1 1 calc R U . . .
C00S C 0.34110(17) 0.33838(14) 0.04486(7) 0.0250(3) Uani 1 1 d . . . . .
H00S H 0.342444 0.398106 0.006968 0.030 Uiso 1 1 calc R U . . .
C00T C 0.38686(18) 0.56428(12) 0.28899(7) 0.0251(3) Uani 1 1 d . . . . .
H00A H 0.260378 0.599085 0.283591 0.038 Uiso 1 1 calc R U . . .
H00B H 0.480507 0.608699 0.256178 0.038 Uiso 1 1 calc R U . . .
H00C H 0.432731 0.594929 0.343059 0.038 Uiso 1 1 calc R U . . .
C00U C 0.33904(19) -0.10895(13) 0.19224(7) 0.0263(3) Uani 1 1 d . . . . .
H00D H 0.461281 -0.137067 0.209272 0.039 Uiso 1 1 calc R U . . .
H00E H 0.324298 -0.140566 0.135881 0.039 Uiso 1 1 calc R U . . .
H00F H 0.230048 -0.158543 0.216446 0.039 Uiso 1 1 calc R U . . .
C00V C 0.35201(16) 0.27618(13) 0.45907(7) 0.0229(2) Uani 1 1 d . . . . .
H00V H 0.352636 0.321884 0.512445 0.027 Uiso 1 1 calc R U . . .
C00W C 0.32367(18) 0.17612(14) 0.02109(7) 0.0270(3) Uani 1 1 d . . . . .
H00W H 0.311732 0.129825 -0.032248 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C006 C005 H005 119.6 . . ?
C006 C005 C00L 120.74(9) . . ?
C00L C005 H005 119.6 . . ?
C005 C006 H006 119.5 . . ?
C005 C006 C00D 121.01(10) . . ?
C00D C006 H006 119.5 . . ?
N001 C007 C00C 178.31(12) . . ?
C00E C008 C00G 120.59(10) . . ?
C00E C008 C00I 121.42(10) . . ?
C00I C008 C00G 117.99(10) . . ?
N004 C009 C00F 178.70(12) . . ?
N003 C00A C00F 179.83(12) . . ?
C00E C00B C00P 120.25(10) . . ?
C00E C00B C00Q 121.72(10) . . ?
C00Q C00B C00P 118.03(10) . . ?
C007 C00C C00J 115.55(9) . . ?
C00L C00C C007 122.33(9) . . ?
C00L C00C C00J 122.06(9) . . ?
C00F C00D C006 121.21(9) . . ?
C00F C00D C00H 120.63(9) . . ?
C00H C00D C006 118.16(9) . . ?
C008 C00E C00U 119.57(9) . . ?
C00B C00E C008 119.10(10) . . ?
C00B C00E C00U 121.32(10) . . ?
C00A C00F C009 116.02(9) . . ?
C00D C00F C009 122.00(9) . . ?
C00D C00F C00A 121.97(9) . . ?
C00K C00G C008 120.23(10) . . ?
C00K C00G C00M 121.85(10) . . ?
C00M C00G C008 117.92(10) . . ?
C00D C00H H00H 119.6 . . ?
C00N C00H C00D 120.70(9) . . ?
C00N C00H H00H 119.6 . . ?
C008 C00I H00I 119.1 . . ?
C00R C00I C008 121.81(10) . . ?
C00R C00I H00I 119.1 . . ?
N002 C00J C00C 179.04(11) . . ?
C00G C00K C00T 120.51(10) . . ?
C00P C00K C00G 119.14(10) . . ?
C00P C00K C00T 120.35(10) . . ?
C00C C00L C005 121.10(9) . . ?
C00C C00L C00N 120.84(9) . . ?
C00N C00L C005 118.06(9) . . ?
C00G C00M H00M 119.1 . . ?
C00V C00M C00G 121.83(10) . . ?
C00V C00M H00M 119.1 . . ?
C00H C00N C00L 121.22(10) . . ?
C00H C00N H00N 119.4 . . ?
C00L C00N H00N 119.4 . . ?
C00P C00O H00O 119.1 . . ?
C00S C00O H00O 119.1 . . ?
C00S C00O C00P 121.75(10) . . ?
C00K C00P C00B 120.59(10) . . ?
C00K C00P C00O 121.54(10) . . ?
C00O C00P C00B 117.87(10) . . ?
C00B C00Q H00Q 119.1 . . ?
C00W C00Q C00B 121.78(11) . . ?
C00W C00Q H00Q 119.1 . . ?
C00I C00R H00R 119.9 . . ?
C00I C00R C00V 120.19(10) . . ?
C00V C00R H00R 119.9 . . ?
C00O C00S H00S 119.8 . . ?
C00O C00S C00W 120.38(10) . . ?
C00W C00S H00S 119.8 . . ?
C00K C00T H00A 109.5 . . ?
C00K C00T H00B 109.5 . . ?
C00K C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00E C00U H00D 109.5 . . ?
C00E C00U H00E 109.5 . . ?
C00E C00U H00F 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?
C00M C00V C00R 120.26(10) . . ?
C00M C00V H00V 119.9 . . ?
C00R C00V H00V 119.9 . . ?
C00Q C00W C00S 120.16(11) . . ?
C00Q C00W H00W 119.9 . . ?
C00S C00W H00W 119.9 . . ?
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
N001 C007 1.1516(14) . ?
N002 C00J 1.1468(14) . ?
N003 C00A 1.1475(15) . ?
N004 C009 1.1486(15) . ?
C005 H005 0.9300 . ?
C005 C006 1.3467(15) . ?
C005 C00L 1.4497(14) . ?
C006 H006 0.9300 . ?
C006 C00D 1.4487(14) . ?
C007 C00C 1.4366(14) . ?
C008 C00E 1.4109(15) . ?
C008 C00G 1.4447(15) . ?
C008 C00I 1.4337(15) . ?
C009 C00F 1.4395(14) . ?
C00A C00F 1.4360(14) . ?
C00B C00E 1.4094(15) . ?
C00B C00P 1.4454(15) . ?
C00B C00Q 1.4349(15) . ?
C00C C00J 1.4373(15) . ?
C00C C00L 1.3773(15) . ?
C00D C00F 1.3764(15) . ?
C00D C00H 1.4486(14) . ?
C00E C00U 1.5108(14) . ?
C00G C00K 1.4101(15) . ?
C00G C00M 1.4351(15) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.3442(15) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.3640(16) . ?
C00K C00P 1.4094(15) . ?
C00K C00T 1.5113(14) . ?
C00L C00N 1.4472(14) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.3621(16) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.4352(15) . ?
C00O C00S 1.3611(16) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.3613(17) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.4173(16) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.4185(17) . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00U H00D 0.9600 . ?
C00U H00E 0.9600 . ?
C00U H00F 0.9600 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
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
C005 C006 C00D C00F -176.67(10) . . . . ?
C005 C006 C00D C00H 2.84(15) . . . . ?
C005 C00L C00N C00H 3.07(15) . . . . ?
C006 C005 C00L C00C 177.76(9) . . . . ?
C006 C005 C00L C00N -1.61(15) . . . . ?
C006 C00D C00F C009 177.64(9) . . . . ?
C006 C00D C00F C00A -0.81(16) . . . . ?
C006 C00D C00H C00N -1.39(15) . . . . ?
C007 C00C C00L C005 -4.10(16) . . . . ?
C007 C00C C00L C00N 175.26(9) . . . . ?
C008 C00G C00K C00P 2.79(15) . . . . ?
C008 C00G C00K C00T -177.33(9) . . . . ?
C008 C00G C00M C00V 0.14(16) . . . . ?
C008 C00I C00R C00V -0.29(17) . . . . ?
C00B C00Q C00W C00S 0.56(18) . . . . ?
C00C C00L C00N C00H -176.30(10) . . . . ?
C00D C00H C00N C00L -1.54(16) . . . . ?
C00E C008 C00G C00K -0.95(15) . . . . ?
C00E C008 C00G C00M 178.98(9) . . . . ?
C00E C008 C00I C00R -178.89(9) . . . . ?
C00E C00B C00P C00K -1.03(15) . . . . ?
C00E C00B C00P C00O 179.26(9) . . . . ?
C00E C00B C00Q C00W 180.00(10) . . . . ?
C00F C00D C00H C00N 178.12(10) . . . . ?
C00G C008 C00E C00B -1.90(15) . . . . ?
C00G C008 C00E C00U 177.29(9) . . . . ?
C00G C008 C00I C00R 0.82(16) . . . . ?
C00G C00K C00P C00B -1.83(15) . . . . ?
C00G C00K C00P C00O 177.87(9) . . . . ?
C00G C00M C00V C00R 0.40(17) . . . . ?
C00H C00D C00F C009 -1.85(16) . . . . ?
C00H C00D C00F C00A 179.69(9) . . . . ?
C00I C008 C00E C00B 177.79(9) . . . . ?
C00I C008 C00E C00U -3.01(15) . . . . ?
C00I C008 C00G C00K 179.35(9) . . . . ?
C00I C008 C00G C00M -0.72(14) . . . . ?
C00I C00R C00V C00M -0.33(17) . . . . ?
C00J C00C C00L C005 178.95(9) . . . . ?
C00J C00C C00L C00N -1.70(16) . . . . ?
C00K C00G C00M C00V -179.93(10) . . . . ?
C00L C005 C006 C00D -1.30(16) . . . . ?
C00M C00G C00K C00P -177.13(9) . . . . ?
C00M C00G C00K C00T 2.74(16) . . . . ?
C00O C00S C00W C00Q -0.92(18) . . . . ?
C00P C00B C00E C008 2.87(15) . . . . ?
C00P C00B C00E C00U -176.31(9) . . . . ?
C00P C00B C00Q C00W 0.54(16) . . . . ?
C00P C00O C00S C00W 0.14(17) . . . . ?
C00Q C00B C00E C008 -176.59(9) . . . . ?
C00Q C00B C00E C00U 4.23(16) . . . . ?
C00Q C00B C00P C00K 178.45(9) . . . . ?
C00Q C00B C00P C00O -1.26(15) . . . . ?
C00S C00O C00P C00B 0.95(16) . . . . ?
C00S C00O C00P C00K -178.75(10) . . . . ?
C00T C00K C00P C00B 178.30(9) . . . . ?
C00T C00K C00P C00O -2.00(16) . . . . ?
