#------------------------------------------------------------------------------
#$Date: 2022-07-26 23:55:19 +0200 (Tue 26 de Jul de 2022) $
#$Revision: 276944 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/04/7130416.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_7130416
loop_
_publ_author_name
'Abeysekera, Amila M.'
'Averkiev, Boris B.'
'Sinha, Abhijeet Shekhar'
'Aakeröy, Christer'
_publ_section_title
;
 Evaluating structure-property relationship in a new family of
 mechanically flexible co-crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02047E
_journal_year                    2022
_chemical_formula_moiety         'C7 H5 Cl O2, C8 H10 N2 O'
_chemical_formula_sum            'C15 H15 Cl N2 O3'
_chemical_formula_weight         306.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2128(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3651(2)
_cell_length_b                   4.47304(5)
_cell_length_c                   21.7942(3)
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      77.2250
_cell_measurement_theta_min      3.1160
_cell_volume                     1438.32(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (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      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  36.00   0.50    5.00    --   47.95 -54.00  11.00   66
  2  ω     36.00  62.00   0.50   25.00    --  107.75 -54.00  11.00   52
  3  ω     69.00  99.00   0.50   25.00    --  107.75 -77.00   0.00   60
  4  ω     72.00 103.00   0.50   25.00    --  107.75 -77.00  60.00   62
  5  ω     65.00 104.00   0.50   25.00    --  107.75 -94.00   0.00   78
  6  ω     69.00  95.00   0.50   25.00    --  107.75 -94.00 -30.00   52
  7  ω     61.00  87.00   0.50   25.00    --  107.75 -77.00 -90.00   52
  8  ω     66.00  92.00   0.50   25.00    --  107.75 -77.00-150.00   52
  9  ω     44.00  70.00   0.50   25.00    --  107.75 -61.00 -90.00   52
 10  ω     40.00  90.00   0.50   25.00    --  107.75 -77.00 -30.00  100
 11  ω     41.00  70.00   0.50   25.00    --  107.75 -61.00  60.00   58
 12  ω     42.00  71.00   0.50   25.00    --  107.75 -61.00  90.00   58
 13  ω     41.00  67.00   0.50   25.00    --  107.75 -77.00  60.00   52
 14  ω     41.00  66.00   0.50   25.00    --  107.75 -77.00  90.00   50
 15  ω     42.00  91.00   0.50   25.00    --  107.75 -77.00 150.00   98
 16  ω     47.00  72.00   0.50   25.00    --  107.75-125.00 120.00   50
 17  ω     35.00  66.00   0.50   25.00    --  107.75 -94.00 120.00   62
 18  ω     35.00  65.00   0.50   25.00    --  107.75 -77.00   0.00   60
 19  ω     40.00  65.00   0.50   25.00    --  107.75 -94.00 -30.00   50
 20  ω     35.00  60.00   0.50   25.00    --  107.75 -61.00   0.00   50
 21  ω    102.00 133.00   0.50   25.00    --  107.75  30.00 -60.00   62
 22  ω    137.00 163.00   0.50   25.00    --  107.75  30.00 -60.00   52
 23  ω    133.00 159.00   0.50   25.00    --  107.75  61.00 -90.00   52
 24  ω    113.00 152.00   0.50   25.00    --  107.75  45.00-120.00   78
 25  ω     91.00 118.00   0.50   25.00    --  107.75  61.00 -90.00   54
 26  ω    113.00 139.00   0.50   25.00    --  107.75  45.00  60.00   52
 27  ω    141.00 175.00   0.50   25.00    --  107.75  45.00  60.00   68
 28  ω    147.00 175.00   0.50   25.00    --  107.75  77.00  60.00   56
 29  ω    142.00 176.00   0.50   25.00    --  107.75  61.00 120.00   68
 30  ω    127.00 177.00   0.50   25.00    --  107.75  54.00 155.00  100
 31  ω    127.00 153.00   0.50   25.00    --  107.75  45.00 120.00   52
 32  ω    113.00 147.00   0.50   25.00    --  107.75  15.00 120.00   68
 33  ω    105.00 168.00   0.50   25.00    --  107.75  45.00 150.00  126
 34  ω    111.00 136.00   0.50   25.00    --  107.75  61.00 120.00   50
 35  ω     86.00 121.00   0.50   25.00    --  107.75  77.00  60.00   70
 36  ω     76.00 101.00   0.50    5.00    --   47.95  54.00 155.00   50
 37  ω    -18.00  26.00   0.50    5.00    --  -47.95  19.00 -90.00   88
 38  ω    -61.00  25.00   0.50    5.00    --  -47.95  54.00 155.00  172
 39  ω     35.00  60.00   0.50   25.00    --  107.75 -61.00-120.00   50
 40  ω     36.00  62.00   0.50   25.00    --  107.75 -77.00-180.00   52
 41  ω     38.00  64.00   0.50   25.00    --  107.75 -77.00-150.00   52
 42  ω     39.00  69.00   0.50   25.00    --  107.75 -61.00-150.00   60
 43  ω   -111.00 -73.00   0.50    5.00    --  -47.95-125.00 150.00   76
 44  ω   -119.00 -58.00   0.50    5.00    --  -47.95 -54.00  11.00  122
 45  ω   -140.00-115.00   0.50   25.00    --  -86.25 -54.00  11.00   50
 46  ω    -62.00 -37.00   0.50   25.00    --  -86.25  54.00 155.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0812127000
_diffrn_orient_matrix_UB_12      0.0245937000
_diffrn_orient_matrix_UB_13      -0.0601497000
_diffrn_orient_matrix_UB_21      0.0536005000
_diffrn_orient_matrix_UB_22      0.2224710000
_diffrn_orient_matrix_UB_23      -0.0293963000
_diffrn_orient_matrix_UB_31      0.0379036000
_diffrn_orient_matrix_UB_32      -0.2616546000
_diffrn_orient_matrix_UB_33      -0.0306402000
_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  0.0223
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.583
_diffrn_reflns_theta_min         3.146
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_recrystallization_method 'crystallized from ethylacetate'
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+0.2951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2862
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02047e2.cif
_cod_data_source_block           H-Et_4Cl-BA
_cod_database_code               7130416
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H15 N2 O3 Cl'
_chemical_oxdiff_usercomment     'redo experiment 42 at 200K'
_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   0.952
_shelx_estimated_absorpt_t_min   0.485
_reflns_odcompleteness_completeness 96.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C17(H17), C16(H16), C13(H13), C6(H6), C14(H14), C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.d Idealised tetrahedral OH refined as rotating group:
 O20(H20)
;
_olex2_date_sample_submission    2020-12-16
_olex2_exptl_crystal_mounting_method 'mounted on a MiTeGen loop'
_olex2_submission_original_sample_id AA-propyl-H:4ClBA
_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 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cl7 Cl 0.67442(2) 1.34329(8) 0.69834(2) 0.05040(13) Uani 1 1 d . . . . .
O20 O 0.35038(7) 0.4724(3) 0.51811(5) 0.0523(3) Uani 1 1 d . . . . .
H20 H 0.304823 0.361423 0.505218 0.078 Uiso 1 1 calc R U . . .
O19 O 0.31310(7) 0.4436(3) 0.60990(5) 0.0531(3) Uani 1 1 d . . . . .
O9 O 0.08695(8) -0.3518(2) 0.58341(5) 0.0541(3) Uani 1 1 d . . . . .
N7 N 0.17452(8) 0.0083(3) 0.55597(5) 0.0453(3) Uani 1 1 d . . . . .
H7 H 0.212900 0.152497 0.572457 0.054 Uiso 1 1 calc R U . . .
N2 N 0.20983(8) 0.1280(3) 0.46369(6) 0.0439(3) Uani 1 1 d . . . . .
C1 C 0.15565(9) -0.0313(3) 0.49031(6) 0.0405(3) Uani 1 1 d . . . . .
C17 C 0.50027(9) 0.8263(3) 0.57298(6) 0.0432(3) Uani 1 1 d . . . . .
H17 H 0.491841 0.757889 0.530454 0.052 Uiso 1 1 calc R U . . .
C12 C 0.44050(9) 0.7357(3) 0.60704(6) 0.0400(3) Uani 1 1 d . . . . .
C8 C 0.14093(9) -0.1486(3) 0.59818(6) 0.0433(3) Uani 1 1 d . . . . .
C16 C 0.57186(9) 1.0152(3) 0.60056(6) 0.0447(3) Uani 1 1 d . . . . .
H16 H 0.612088 1.079067 0.577068 0.054 Uiso 1 1 calc R U . . .
C15 C 0.58396(9) 1.1094(3) 0.66260(6) 0.0411(3) Uani 1 1 d . . . . .
C18 C 0.36215(9) 0.5364(3) 0.57863(6) 0.0425(3) Uani 1 1 d . . . . .
C13 C 0.45465(10) 0.8350(3) 0.66970(7) 0.0473(3) Uani 1 1 d . . . . .
H13 H 0.414389 0.773651 0.693373 0.057 Uiso 1 1 calc R U . . .
C6 C 0.08678(9) -0.2146(3) 0.45428(7) 0.0460(3) Uani 1 1 d . . . . .
H6 H 0.048762 -0.323369 0.473989 0.055 Uiso 1 1 calc R U . . .
C14 C 0.52601(10) 1.0204(3) 0.69770(7) 0.0470(3) Uani 1 1 d . . . . .
H14 H 0.535429 1.086516 0.740489 0.056 Uiso 1 1 calc R U . . .
C3 C 0.19617(10) 0.1072(4) 0.40012(7) 0.0499(3) Uani 1 1 d . . . . .
H3 H 0.233834 0.221380 0.381071 0.060 Uiso 1 1 calc R U . . .
C5 C 0.07524(10) -0.2340(4) 0.38946(7) 0.0508(3) Uani 1 1 d . . . . .
H5 H 0.029337 -0.359356 0.363916 0.061 Uiso 1 1 calc R U . . .
C4 C 0.13082(10) -0.0700(4) 0.36143(7) 0.0532(3) Uani 1 1 d . . . . .
H4 H 0.123671 -0.080564 0.316761 0.064 Uiso 1 1 calc R U . . .
C10 C 0.18016(11) -0.0469(4) 0.66660(7) 0.0541(4) Uani 1 1 d . . . . .
H10A H 0.244791 -0.105753 0.681170 0.065 Uiso 1 1 calc R U . . .
H10B H 0.177306 0.173983 0.668142 0.065 Uiso 1 1 calc R U . . .
C11 C 0.13169(11) -0.1753(4) 0.71185(7) 0.0553(4) Uani 1 1 d . . . . .
H11A H 0.068161 -0.111414 0.698796 0.083 Uiso 1 1 calc R U . . .
H11B H 0.160718 -0.104073 0.755271 0.083 Uiso 1 1 calc R U . . .
H11C H 0.134638 -0.394079 0.710927 0.083 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
C18 O20 H20 109.5 . . ?
C1 N7 H7 115.9 . . ?
C8 N7 H7 115.9 . . ?
C8 N7 C1 128.15(12) . . ?
C1 N2 C3 118.07(12) . . ?
N7 C1 C6 124.20(12) . . ?
N2 C1 N7 113.61(12) . . ?
N2 C1 C6 122.18(12) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C12 120.57(12) . . ?
C17 C12 C18 122.03(12) . . ?
C17 C12 C13 118.92(13) . . ?
C13 C12 C18 119.06(12) . . ?
O9 C8 N7 124.41(13) . . ?
O9 C8 C10 122.80(13) . . ?
N7 C8 C10 112.78(12) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.06(12) . . ?
C15 C16 H16 120.5 . . ?
C16 C15 Cl7 119.66(10) . . ?
C16 C15 C14 121.52(13) . . ?
C14 C15 Cl7 118.82(11) . . ?
O20 C18 C12 114.69(11) . . ?
O19 C18 O20 123.61(13) . . ?
O19 C18 C12 121.70(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.95(13) . . ?
C14 C13 H13 119.5 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.36(13) . . ?
C5 C6 H6 120.8 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 118.98(13) . . ?
C13 C14 H14 120.5 . . ?
N2 C3 H3 118.3 . . ?
N2 C3 C4 123.43(13) . . ?
C4 C3 H3 118.3 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.92(14) . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 118.02(13) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C8 C10 H10A 108.9 . . ?
C8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C8 113.37(13) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Cl7 C15 1.7403(14) . ?
O20 H20 0.8400 . ?
O20 C18 1.3119(16) . ?
O19 C18 1.2213(16) . ?
O9 C8 1.2120(17) . ?
N7 H7 0.8800 . ?
N7 C1 1.3897(17) . ?
N7 C8 1.3676(17) . ?
N2 C1 1.3442(17) . ?
N2 C3 1.3454(19) . ?
C1 C6 1.394(2) . ?
C17 H17 0.9500 . ?
C17 C12 1.3927(18) . ?
C17 C16 1.384(2) . ?
C12 C18 1.4869(19) . ?
C12 C13 1.3941(19) . ?
C8 C10 1.5140(19) . ?
C16 H16 0.9500 . ?
C16 C15 1.3783(19) . ?
C15 C14 1.3844(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.377(2) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.369(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(2) . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O20 H20 N2 0.84 1.82 2.6484(16) 170.0 . yes
N7 H7 O19 0.88 2.01 2.8825(16) 172.6 . yes
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
Cl7 C15 C14 C13 -179.81(11) . . . . ?
O9 C8 C10 C11 -12.2(2) . . . . ?
N7 C1 C6 C5 179.98(13) . . . . ?
N7 C8 C10 C11 169.17(14) . . . . ?
N2 C1 C6 C5 0.8(2) . . . . ?
N2 C3 C4 C5 0.7(2) . . . . ?
C1 N7 C8 O9 -0.7(2) . . . . ?
C1 N7 C8 C10 177.90(13) . . . . ?
C1 N2 C3 C4 -0.8(2) . . . . ?
C1 C6 C5 C4 -0.8(2) . . . . ?
C17 C12 C18 O20 -4.80(18) . . . . ?
C17 C12 C18 O19 175.65(13) . . . . ?
C17 C12 C13 C14 0.3(2) . . . . ?
C17 C16 C15 Cl7 179.22(10) . . . . ?
C17 C16 C15 C14 -0.3(2) . . . . ?
C12 C17 C16 C15 0.9(2) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C8 N7 C1 N2 -170.37(13) . . . . ?
C8 N7 C1 C6 10.4(2) . . . . ?
C16 C17 C12 C18 179.13(12) . . . . ?
C16 C17 C12 C13 -0.9(2) . . . . ?
C16 C15 C14 C13 -0.3(2) . . . . ?
C18 C12 C13 C14 -179.73(13) . . . . ?
C13 C12 C18 O20 175.20(12) . . . . ?
C13 C12 C18 O19 -4.4(2) . . . . ?
C6 C5 C4 C3 0.1(2) . . . . ?
C3 N2 C1 N7 -179.26(12) . . . . ?
C3 N2 C1 C6 0.02(19) . . . . ?
