#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:56:47 +0300 (Thu, 05 May 2022) $
#$Revision: 275073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244106.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_7244106
loop_
_publ_author_name
'Zheng, Huitao'
'Xiong, Honggang'
'Su, Chaobo'
'Cao, Hua'
'Yao, Huagang'
'Liu, Xiang'
_publ_section_title
;
 Photoinduced successive oxidative ring-opening and borylation of
 indolizines with NHC-boranes.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              470
_journal_page_last               474
_journal_paper_doi               10.1039/d1ra08072e
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C20 H21 B Cl N3 O2'
_chemical_formula_sum            'C20 H21 B Cl N3 O2'
_chemical_formula_weight         381.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-30
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.598(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0381(3)
_cell_length_b                   20.5925(7)
_cell_length_c                   7.15692(19)
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.3610
_cell_measurement_theta_min      4.0050
_cell_volume                     1920.79(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   1.00    1.00    --   40.73 -99.00  60.00   27
  2  ω     31.00  81.00   1.00    1.00    --   40.73 -99.00  60.00   50
  3  ω     84.00 118.00   1.00    1.50    --  107.58-125.00  90.00   34
  4  ω     43.00 108.00   1.00    1.50    --  107.58 -95.00  90.00   65
  5  ω     34.00  79.00   1.00    1.50    --  107.58-125.00  90.00   45
  6  ω     86.00 170.00   1.00    1.50    --  107.58  45.00 -30.00   84
  7  ω    111.00 155.00   1.00    1.50    --  107.58 125.00 -82.00   44
  8  ω     94.00 177.00   1.00    1.50    --  107.58 125.00  60.00   83
  9  ω     82.00 149.00   1.00    1.50    --  107.58  45.00-150.00   67
 10  ω     23.00  68.00   1.00    1.00    --   40.73  38.00-180.00   45
 11  ω   -112.00 -28.00   1.00    1.00    --  -40.73 -57.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1005006000
_diffrn_orient_matrix_UB_12      -0.0393628000
_diffrn_orient_matrix_UB_13      -0.0059748000
_diffrn_orient_matrix_UB_21      0.0620107000
_diffrn_orient_matrix_UB_22      -0.0633758000
_diffrn_orient_matrix_UB_23      -0.0156359000
_diffrn_orient_matrix_UB_31      0.0051750000
_diffrn_orient_matrix_UB_32      -0.0057520000
_diffrn_orient_matrix_UB_33      0.2146530000
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3641
_diffrn_reflns_point_group_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.649
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.698
_diffrn_reflns_theta_min         4.014
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0346
_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)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.338
_reflns_Friedel_fraction_full    0.360
_reflns_Friedel_fraction_max     0.329
_reflns_number_gt                2445
_reflns_number_total             2528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra08072e2.cif
_cod_data_source_block           2-477
_cod_depositor_comments          'Adding full bibliography for 7244106.cif.'
_cod_original_cell_volume        1920.80(10)
_cod_database_code               7244106
_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.
;
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.775
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.98(2)
 0.02(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.592
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Cl1 Cl 0.11091(6) 0.38057(4) 0.49319(11) 0.0502(2) Uani 1 1 d . . . . .
O1 O 0.53090(17) 0.38696(10) 0.3832(3) 0.0339(5) Uani 1 1 d . . . . .
O2 O 0.50650(14) 0.30723(9) 0.5914(2) 0.0271(4) Uani 1 1 d . . . . .
N1 N 0.7144(2) 0.39835(13) 0.6895(4) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.71861(18) 0.24267(12) 0.4342(3) 0.0286(5) Uani 1 1 d . . . . .
N3 N 0.65221(18) 0.27569(12) 0.1743(3) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.6707(2) 0.45659(14) 0.7225(4) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.7246(2) 0.51431(14) 0.7209(3) 0.0293(5) Uani 1 1 d . . . . .
H2 H 0.691748 0.553038 0.748868 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8285(2) 0.51472(15) 0.6774(4) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.8729(2) 0.45528(17) 0.6451(4) 0.0367(7) Uani 1 1 d . . . . .
H4 H 0.942247 0.452728 0.618678 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8141(2) 0.39910(17) 0.6522(4) 0.0382(6) Uani 1 1 d . . . . .
H5 H 0.846206 0.359648 0.629458 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5606(2) 0.45693(14) 0.7653(4) 0.0291(5) Uani 1 1 d . . . . .
H6 H 0.538245 0.488397 0.848028 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4904(2) 0.41559(14) 0.6947(3) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.51377(19) 0.36805(13) 0.5402(3) 0.0247(5) Uani 1 1 d . . . . .
C9 C 0.3524(2) 0.43675(15) 0.9256(4) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.402226 0.448066 1.015241 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2486(3) 0.43865(17) 0.9695(5) 0.0415(7) Uani 1 1 d . . . . .
H10 H 0.229934 0.451790 1.088115 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1732(2) 0.42121(15) 0.8387(5) 0.0395(7) Uani 1 1 d . . . . .
H11 H 0.104235 0.422083 0.868538 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2029(2) 0.40253(15) 0.6631(4) 0.0344(6) Uani 1 1 d . . . . .
C13 C 0.3053(2) 0.40012(14) 0.6148(4) 0.0305(6) Uani 1 1 d . . . . .
H13 H 0.323150 0.386851 0.495873 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6287(2) 0.25860(13) 0.3504(3) 0.0250(5) Uani 1 1 d . . . . .
C15 C 0.7980(2) 0.24933(16) 0.3134(4) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.867085 0.241316 0.339642 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7563(2) 0.26966(16) 0.1499(4) 0.0372(6) Uani 1 1 d . . . . .
H16 H 0.791072 0.278087 0.040779 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5801(3) 0.29871(18) 0.0300(4) 0.0435(7) Uani 1 1 d . . . . .
H17A H 0.549088 0.262210 -0.033042 0.065 Uiso 1 1 calc R U . . .
H17B H 0.615831 0.324750 -0.058410 0.065 Uiso 1 1 calc R U . . .
H17C H 0.527778 0.324345 0.086337 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7310(3) 0.22410(18) 0.6297(4) 0.0417(7) Uani 1 1 d . . . . .
H18A H 0.728430 0.262186 0.706835 0.063 Uiso 1 1 calc R U . . .
H18B H 0.795976 0.202872 0.649244 0.063 Uiso 1 1 calc R U . . .
H18C H 0.676788 0.195005 0.662122 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8888(3) 0.57622(17) 0.6639(5) 0.0422(7) Uani 1 1 d . . . . .
H19A H 0.877286 0.595140 0.542471 0.063 Uiso 1 1 calc R U . . .
H19B H 0.960471 0.566900 0.682455 0.063 Uiso 1 1 calc R U . . .
H19C H 0.867266 0.606121 0.757945 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3813(2) 0.41784(13) 0.7468(4) 0.0278(5) Uani 1 1 d . . . . .
B1 B 0.5167(2) 0.25456(16) 0.4431(4) 0.0296(6) Uani 1 1 d . . . . .
H1A H 0.463635 0.260140 0.346797 0.035 Uiso 1 1 calc R U . . .
H1B H 0.507839 0.212187 0.499576 0.035 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'
B B 0.0090 0.0039 '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
C8 O2 B1 118.5(2) . . ?
C5 N1 C1 116.2(3) . . ?
C14 N2 C15 111.0(2) . . ?
C14 N2 C18 124.4(2) . . ?
C15 N2 C18 124.5(3) . . ?
C14 N3 C16 110.2(2) . . ?
C14 N3 C17 125.9(2) . . ?
C16 N3 C17 123.9(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 C6 117.2(3) . . ?
C2 C1 C6 119.7(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C19 122.3(3) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 C19 121.2(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C1 C6 H6 117.4 . . ?
C7 C6 C1 125.3(2) . . ?
C7 C6 H6 117.4 . . ?
C6 C7 C8 122.5(2) . . ?
C6 C7 C20 122.4(2) . . ?
C20 C7 C8 114.7(2) . . ?
O1 C8 O2 125.6(2) . . ?
O1 C8 C7 120.9(2) . . ?
O2 C8 C7 113.3(2) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C20 120.0(3) . . ?
C20 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 Cl1 120.1(2) . . ?
C11 C12 C13 122.2(3) . . ?
C13 C12 Cl1 117.7(2) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C20 119.4(3) . . ?
C20 C13 H13 120.3 . . ?
N2 C14 N3 105.2(2) . . ?
N2 C14 B1 126.1(2) . . ?
N3 C14 B1 128.7(2) . . ?
N2 C15 H15 126.7 . . ?
C16 C15 N2 106.6(3) . . ?
C16 C15 H15 126.7 . . ?
N3 C16 H16 126.5 . . ?
C15 C16 N3 107.1(2) . . ?
C15 C16 H16 126.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C7 121.6(2) . . ?
C13 C20 C7 119.3(2) . . ?
C13 C20 C9 119.1(2) . . ?
O2 B1 C14 110.2(2) . . ?
O2 B1 H1A 109.6 . . ?
O2 B1 H1B 109.6 . . ?
C14 B1 H1A 109.6 . . ?
C14 B1 H1B 109.6 . . ?
H1A B1 H1B 108.1 . . ?
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
Cl1 C12 1.744(3) . ?
O1 C8 1.216(3) . ?
O2 C8 1.309(3) . ?
O2 B1 1.526(4) . ?
N1 C1 1.351(4) . ?
N1 C5 1.335(4) . ?
N2 C14 1.343(3) . ?
N2 C15 1.374(4) . ?
N2 C18 1.456(4) . ?
N3 C14 1.352(3) . ?
N3 C16 1.379(4) . ?
N3 C17 1.457(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.476(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(4) . ?
C3 C4 1.377(5) . ?
C3 C19 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.339(4) . ?
C7 C8 1.514(4) . ?
C7 C20 1.482(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(4) . ?
C9 C20 1.399(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 C13 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C20 1.398(4) . ?
C14 B1 1.622(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
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
Cl1 C12 C13 C20 179.5(2) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
N1 C1 C6 C7 -33.3(4) . . . . ?
N2 C14 B1 O2 70.9(3) . . . . ?
N2 C15 C16 N3 0.6(3) . . . . ?
N3 C14 B1 O2 -112.0(3) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C19 176.7(3) . . . . ?
C1 C6 C7 C8 -8.2(4) . . . . ?
C1 C6 C7 C20 178.7(3) . . . . ?
C2 C1 C6 C7 147.9(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 N1 C1 C6 -179.6(2) . . . . ?
C6 C1 C2 C3 -178.9(2) . . . . ?
C6 C7 C8 O1 -67.9(4) . . . . ?
C6 C7 C8 O2 116.4(3) . . . . ?
C6 C7 C20 C9 -32.8(4) . . . . ?
C6 C7 C20 C13 147.8(3) . . . . ?
C8 O2 B1 C14 60.9(3) . . . . ?
C8 C7 C20 C9 153.7(3) . . . . ?
C8 C7 C20 C13 -25.8(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C9 C20 C7 179.6(3) . . . . ?
C10 C9 C20 C13 -0.9(5) . . . . ?
C10 C11 C12 Cl1 -179.6(3) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C20 -0.8(5) . . . . ?
C12 C13 C20 C7 -179.7(3) . . . . ?
C12 C13 C20 C9 0.9(4) . . . . ?
C14 N2 C15 C16 -0.3(3) . . . . ?
C14 N3 C16 C15 -0.7(3) . . . . ?
C15 N2 C14 N3 -0.2(3) . . . . ?
C15 N2 C14 B1 177.5(3) . . . . ?
C16 N3 C14 N2 0.5(3) . . . . ?
C16 N3 C14 B1 -177.1(3) . . . . ?
C17 N3 C14 N2 -178.1(3) . . . . ?
C17 N3 C14 B1 4.3(5) . . . . ?
C17 N3 C16 C15 178.0(3) . . . . ?
C18 N2 C14 N3 176.9(3) . . . . ?
C18 N2 C14 B1 -5.5(4) . . . . ?
C18 N2 C15 C16 -177.3(3) . . . . ?
C19 C3 C4 C5 -177.7(3) . . . . ?
C20 C7 C8 O1 105.6(3) . . . . ?
C20 C7 C8 O2 -70.1(3) . . . . ?
C20 C9 C10 C11 0.8(5) . . . . ?
B1 O2 C8 O1 -2.0(4) . . . . ?
B1 O2 C8 C7 173.5(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(2)
2 0.02(2)
