#------------------------------------------------------------------------------
#$Date: 2024-10-12 01:11:25 +0300 (Sat, 12 Oct 2024) $
#$Revision: 295437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572859.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_1572859
loop_
_publ_author_name
'Zhu, Jiaxuan'
'Wu, Wenbo'
'Qi, Haoqiang'
'Yao, Yutong'
'Yu, Hui'
'Huang, Xin'
'Wang, Na'
'Wang, Ting'
'Hao, Hongxun'
_publ_section_title
;
 Dynamic organic crystal as exceptionally efficient artificial natural
 light-harvesting actuator
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05684A
_journal_year                    2024
_chemical_formula_moiety         'C16 H16 Cl N3 O'
_chemical_formula_sum            'C16 H16 Cl N3 O'
_chemical_formula_weight         301.77
_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             2024-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.161(3)
_cell_angle_beta                 96.187(3)
_cell_angle_gamma                90.692(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2898(2)
_cell_length_b                   7.8669(3)
_cell_length_c                   17.5590(6)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      71.7470
_cell_measurement_theta_min      2.5870
_cell_volume                     716.87(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  81.00   0.50    0.05    --   36.12-143.00 -30.00   88
  2  ω     93.00 120.00   0.50    0.05    --  108.45-143.00 -30.00   54
  3  ω     39.00  98.00   0.50    0.05    --   36.12-127.00 138.00  118
  4  ω     83.00 111.00   0.50    0.05    --  108.45-127.00 138.00   56
  5  ω     30.00  74.00   0.50    0.05    --  108.45-127.00 138.00   88
  6  ω     39.00  64.00   0.50    0.05    --  108.45 -61.00 150.00   50
  7  ω     41.00  81.00   0.50    0.05    --  108.45 -77.00  30.00   80
  8  ω     32.00  86.00   0.50    0.05    --  108.45 -77.00-150.00  108
  9  ω     50.00 103.00   0.50    0.05    --  108.45 -77.00 -90.00  106
 10  ω     49.00  75.00   0.50    0.05    --  108.45 -77.00 -60.00   52
 11  ω     -2.00 115.00   0.50    0.05    --   36.12  37.00 150.00  234
 12  ω     98.00 123.00   0.50    0.05    --  108.45 143.00  24.00   50
 13  ω    113.00 144.00   0.50    0.05    --  108.45 179.00 -30.00   62
 14  ω    118.00 145.00   0.50    0.05    --  108.45 179.00-120.00   54
 15  ω     77.00 105.00   0.50    0.05    --  108.45 127.00-145.00   56
 16  ω     45.00  77.00   0.50    0.05    --  108.45 179.00-120.00   64
 17  ω     53.00  97.00   0.50    0.05    --  108.45 179.00 -30.00   88
 18  ω    130.00 169.00   0.50    0.05    --  108.45 111.00  90.00   78
 19  ω     88.00 117.00   0.50    0.05    --  108.45 111.00  90.00   58
 20  ω    -42.00  22.00   0.50    0.05    --   36.12 -19.00 -30.00  128
 21  ω    -43.00  17.00   0.50    0.05    --   36.12 -19.00-150.00  120
 22  ω    -50.00 -15.00   0.50    0.05    --   36.12 -19.00-180.00   70
 23  ω   -151.00-124.00   0.50    0.05    -- -100.00 -94.00 -90.00   54
 24  ω   -116.00 -88.00   0.50    0.05    -- -100.00 -94.00 -90.00   56
 25  ω   -125.00 -74.00   0.50    0.05    --  -36.12-179.00  60.00  102
 26  ω   -101.00 -70.00   0.50    0.05    -- -100.00-143.00 -30.00   62
 27  ω   -171.00 -68.00   0.50    0.05    -- -100.00 -61.00  60.00  206
 28  ω   -163.00 -68.00   0.50    0.05    -- -100.00 -61.00  30.00  190
 29  ω   -151.00-126.00   0.50    0.05    -- -100.00-127.00 138.00   50
 30  ω    -54.00 -20.00   0.50    0.05    -- -100.00  45.00 -30.00   68
 31  ω    -53.00 -20.00   0.50    0.05    -- -100.00  45.00  30.00   66
 32  ω    -52.00 -21.00   0.50    0.05    -- -100.00  45.00   0.00   62
 33  ω   -102.00 -55.00   0.50    0.05    -- -100.00  77.00-150.00   94
 34  ω    -54.00 -19.00   0.50    0.05    -- -100.00  45.00-180.00   70
 35  ω    -46.00 -21.00   0.50    0.05    -- -100.00  77.00-150.00   50
 36  ω    -64.00 -31.00   0.50    0.05    -- -100.00 127.00-145.00   66
 37  ω    -88.00 -54.00   0.50    0.05    -- -100.00 179.00 -90.00   68
 38  ω   -150.00 -92.00   0.50    0.05    -- -100.00 179.00 -90.00  116
 39  ω   -120.00 -68.00   0.50    0.05    -- -100.00 143.00  24.00  104
 40  ω   -108.00 -48.00   0.50    0.05    -- -100.00 179.00  30.00  120
 41  ω    -95.00 -70.00   0.50    0.05    --  -36.12 143.00  24.00   50
 42  ω    -77.00 -50.00   0.50    0.05    --  -36.12 127.00-145.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0092387000
_diffrn_orient_matrix_UB_12      0.0268948000
_diffrn_orient_matrix_UB_13      0.0891118000
_diffrn_orient_matrix_UB_21      -0.1452695000
_diffrn_orient_matrix_UB_22      -0.1731899000
_diffrn_orient_matrix_UB_23      -0.0054478000
_diffrn_orient_matrix_UB_31      0.2543651000
_diffrn_orient_matrix_UB_32      -0.0930758000
_diffrn_orient_matrix_UB_33      0.0051009000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5886
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.149
_diffrn_reflns_theta_min         2.565
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0359
_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)+(0.0676P)²+0.1778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2481
_reflns_number_total             2655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05684a11.cif
_cod_data_source_block           form_I
_cod_database_code               1572859
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00F,H00G), C00L(H00K,H00L,H00M)
;
_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 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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
Cl01 Cl 0.04434(7) 0.91069(4) 0.10013(2) 0.02569(15) Uani 1 1 d . . . . .
O002 O -0.23773(19) 0.78059(14) 0.44882(6) 0.0255(3) Uani 1 1 d . . . . .
N003 N 0.1944(2) 0.76549(15) 0.46938(7) 0.0198(3) Uani 1 1 d . . . . .
H003 H 0.338775 0.764651 0.448673 0.024 Uiso 1 1 calc R U . . .
N004 N 0.1937(2) 0.74344(15) 0.54596(7) 0.0205(3) Uani 1 1 d . . . . .
N005 N 0.5382(2) 0.62613(15) 0.89686(7) 0.0211(3) Uani 1 1 d . . . . .
C006 C 0.4349(3) 0.67323(17) 0.65864(8) 0.0176(3) Uani 1 1 d . . . . .
C007 C 0.6815(3) 0.57312(17) 0.76688(8) 0.0190(3) Uani 1 1 d . . . . .
H007 H 0.824463 0.513683 0.785630 0.023 Uiso 1 1 calc R U . . .
C008 C 0.5096(3) 0.64275(17) 0.81816(8) 0.0179(3) Uani 1 1 d . . . . .
C009 C 0.4037(3) 0.69271(17) 0.57683(8) 0.0193(3) Uani 1 1 d . . . . .
H009 H 0.540443 0.667529 0.546308 0.023 Uiso 1 1 calc R U . . .
C00A C 0.0031(3) 0.81967(17) 0.34566(8) 0.0178(3) Uani 1 1 d . . . . .
C00B C 0.2620(3) 0.74139(17) 0.70967(8) 0.0187(3) Uani 1 1 d . . . . .
H00B H 0.116866 0.797984 0.690385 0.022 Uiso 1 1 calc R U . . .
C00C C -0.1868(3) 0.75254(18) 0.28690(8) 0.0202(3) Uani 1 1 d . . . . .
H00C H -0.326428 0.688581 0.298994 0.024 Uiso 1 1 calc R U . . .
C00D C 0.2078(3) 0.91426(18) 0.32789(8) 0.0201(3) Uani 1 1 d . . . . .
H00D H 0.338816 0.959244 0.367582 0.024 Uiso 1 1 calc R U . . .
C00E C 0.2987(3) 0.72779(18) 0.78728(8) 0.0189(3) Uani 1 1 d . . . . .
H00E H 0.179567 0.776668 0.820679 0.023 Uiso 1 1 calc R U . . .
C00F C -0.0271(3) 0.78839(18) 0.42624(8) 0.0194(3) Uani 1 1 d . . . . .
C00G C 0.0297(3) 0.87380(17) 0.19529(8) 0.0190(3) Uani 1 1 d . . . . .
C00H C 0.6448(3) 0.59030(17) 0.68902(8) 0.0185(3) Uani 1 1 d . . . . .
H00H H 0.765659 0.544388 0.655607 0.022 Uiso 1 1 calc R U . . .
C00I C -0.1746(3) 0.77791(18) 0.21111(8) 0.0215(3) Uani 1 1 d . . . . .
H00I H -0.302876 0.730845 0.170943 0.026 Uiso 1 1 calc R U . . .
C00J C 0.2202(3) 0.94265(18) 0.25229(9) 0.0205(3) Uani 1 1 d . . . . .
H00J H 0.357515 1.008418 0.239985 0.025 Uiso 1 1 calc R U . . .
C00K C 0.4655(3) 0.7719(2) 0.95158(9) 0.0263(3) Uani 1 1 d . . . . .
H00A H 0.574770 0.872445 0.949954 0.039 Uiso 1 1 calc R U . . .
H00F H 0.485158 0.742924 1.004107 0.039 Uiso 1 1 calc R U . . .
H00G H 0.287658 0.798294 0.937445 0.039 Uiso 1 1 calc R U . . .
C00L C 0.7677(3) 0.5473(2) 0.92599(9) 0.0316(4) Uani 1 1 d . . . . .
H00K H 0.781194 0.432556 0.895609 0.047 Uiso 1 1 calc R U . . .
H00L H 0.760630 0.536961 0.980613 0.047 Uiso 1 1 calc R U . . .
H00M H 0.916333 0.619009 0.921409 0.047 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
N004 N003 H003 120.0 . . ?
C00F N003 H003 120.0 . . ?
C00F N003 N004 120.00(11) . . ?
C009 N004 N003 114.55(12) . . ?
C008 N005 C00K 116.96(11) . . ?
C008 N005 C00L 117.31(12) . . ?
C00L N005 C00K 112.51(12) . . ?
C00B C006 C009 121.72(13) . . ?
C00H C006 C009 120.51(13) . . ?
C00H C006 C00B 117.73(13) . . ?
C008 C007 H007 119.7 . . ?
C00H C007 H007 119.7 . . ?
C00H C007 C008 120.62(13) . . ?
N005 C008 C007 122.33(13) . . ?
N005 C008 C00E 120.15(12) . . ?
C007 C008 C00E 117.50(13) . . ?
N004 C009 C006 120.50(13) . . ?
N004 C009 H009 119.7 . . ?
C006 C009 H009 119.7 . . ?
C00C C00A C00D 119.56(13) . . ?
C00C C00A C00F 117.33(12) . . ?
C00D C00A C00F 123.10(12) . . ?
C006 C00B H00B 119.4 . . ?
C00E C00B C006 121.16(13) . . ?
C00E C00B H00B 119.4 . . ?
C00A C00C H00C 119.6 . . ?
C00I C00C C00A 120.84(13) . . ?
C00I C00C H00C 119.6 . . ?
C00A C00D H00D 119.9 . . ?
C00J C00D C00A 120.10(13) . . ?
C00J C00D H00D 119.9 . . ?
C008 C00E H00E 119.3 . . ?
C00B C00E C008 121.31(13) . . ?
C00B C00E H00E 119.3 . . ?
O002 C00F N003 124.29(13) . . ?
O002 C00F C00A 121.38(13) . . ?
N003 C00F C00A 114.30(12) . . ?
C00I C00G Cl01 118.86(11) . . ?
C00J C00G Cl01 118.96(11) . . ?
C00J C00G C00I 122.18(13) . . ?
C006 C00H H00H 119.2 . . ?
C007 C00H C006 121.65(13) . . ?
C007 C00H H00H 119.2 . . ?
C00C C00I C00G 118.34(13) . . ?
C00C C00I H00I 120.8 . . ?
C00G C00I H00I 120.8 . . ?
C00D C00J H00J 120.5 . . ?
C00G C00J C00D 118.97(13) . . ?
C00G C00J H00J 120.5 . . ?
N005 C00K H00A 109.5 . . ?
N005 C00K H00F 109.5 . . ?
N005 C00K H00G 109.5 . . ?
H00A C00K H00F 109.5 . . ?
H00A C00K H00G 109.5 . . ?
H00F C00K H00G 109.5 . . ?
N005 C00L H00K 109.5 . . ?
N005 C00L H00L 109.5 . . ?
N005 C00L H00M 109.5 . . ?
H00K C00L H00L 109.5 . . ?
H00K C00L H00M 109.5 . . ?
H00L C00L H00M 109.5 . . ?
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
Cl01 C00G 1.7505(14) . ?
O002 C00F 1.2260(18) . ?
N003 H003 0.8800 . ?
N003 N004 1.3833(16) . ?
N003 C00F 1.3554(19) . ?
N004 C009 1.2798(19) . ?
N005 C008 1.4009(18) . ?
N005 C00K 1.4578(19) . ?
N005 C00L 1.451(2) . ?
C006 C009 1.4608(19) . ?
C006 C00B 1.401(2) . ?
C006 C00H 1.394(2) . ?
C007 H007 0.9500 . ?
C007 C008 1.404(2) . ?
C007 C00H 1.388(2) . ?
C008 C00E 1.410(2) . ?
C009 H009 0.9500 . ?
C00A C00C 1.394(2) . ?
C00A C00D 1.397(2) . ?
C00A C00F 1.4990(19) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.377(2) . ?
C00C H00C 0.9500 . ?
C00C C00I 1.385(2) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.389(2) . ?
C00E H00E 0.9500 . ?
C00G C00I 1.388(2) . ?
C00G C00J 1.381(2) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00A 0.9800 . ?
C00K H00F 0.9800 . ?
C00K H00G 0.9800 . ?
C00L H00K 0.9800 . ?
C00L H00L 0.9800 . ?
C00L H00M 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
Cl01 C00G C00I C00C -178.70(10) . . . . ?
Cl01 C00G C00J C00D 179.62(10) . . . . ?
N003 N004 C009 C006 176.59(11) . . . . ?
N004 N003 C00F O002 -4.8(2) . . . . ?
N004 N003 C00F C00A 177.02(11) . . . . ?
N005 C008 C00E C00B -178.04(12) . . . . ?
C006 C00B C00E C008 -0.9(2) . . . . ?
C007 C008 C00E C00B 0.3(2) . . . . ?
C008 C007 C00H C006 -1.4(2) . . . . ?
C009 C006 C00B C00E -177.53(12) . . . . ?
C009 C006 C00H C007 178.69(12) . . . . ?
C00A C00C C00I C00G -0.9(2) . . . . ?
C00A C00D C00J C00G -1.0(2) . . . . ?
C00B C006 C009 N004 -13.4(2) . . . . ?
C00B C006 C00H C007 0.8(2) . . . . ?
C00C C00A C00D C00J 0.7(2) . . . . ?
C00C C00A C00F O002 -33.12(19) . . . . ?
C00C C00A C00F N003 145.14(13) . . . . ?
C00D C00A C00C C00I 0.2(2) . . . . ?
C00D C00A C00F O002 145.69(14) . . . . ?
C00D C00A C00F N003 -36.05(18) . . . . ?
C00F N003 N004 C009 168.13(13) . . . . ?
C00F C00A C00C C00I 179.10(12) . . . . ?
C00F C00A C00D C00J -178.09(12) . . . . ?
C00H C006 C009 N004 168.79(13) . . . . ?
C00H C006 C00B C00E 0.3(2) . . . . ?
C00H C007 C008 N005 179.12(12) . . . . ?
C00H C007 C008 C00E 0.8(2) . . . . ?
C00I C00G C00J C00D 0.4(2) . . . . ?
C00J C00G C00I C00C 0.5(2) . . . . ?
C00K N005 C008 C007 143.91(14) . . . . ?
C00K N005 C008 C00E -37.83(18) . . . . ?
C00L N005 C008 C007 5.7(2) . . . . ?
C00L N005 C008 C00E -176.08(13) . . . . ?
