data_ws3b
_audit_creation_date               2019-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Cl, C23 H24 N'
_chemical_formula_sum              'C23 H24 Cl N'
_chemical_formula_weight           349.88
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C23 H24 N Cl'
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     10.48643(15)
_cell_length_b                     7.50634(11)
_cell_length_c                     12.56284(19)
_cell_angle_alpha                  90
_cell_angle_beta                   91.0457(13)
_cell_angle_gamma                  90
_cell_volume                       988.72(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9729
_cell_measurement_temperature      180.01(10)
_cell_measurement_theta_max        70.6480
_cell_measurement_theta_min        5.4140
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.719
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.393
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.175
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               372
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 0 0 0.0998
 -1 0 0 0.0551
 0 -1 0 0.5641
 0 1 0 0.3931
 0 0 1 0.0663
 0 0 -1 0.0098
 9 -1 -1 0.1440
 -9 -1 0 0.0974

_exptl_crystal_size_max            0.957
_exptl_crystal_size_mid            0.155
_exptl_crystal_size_min            0.076
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.9994 0.0001 0.0003 -0.0440 -0.0586 0.1272
 -0.9994 -0.0001 -0.0003 0.0440 0.0586 -0.1272
 0.0007 -0.9993 -0.0013 0.1522 0.0972 0.0973
 -0.0007 0.9993 0.0013 -0.1522 -0.0972 -0.0973
 -0.0001 -0.0003 0.9991 0.0728 -0.0972 -0.0169
 0.0001 0.0003 -0.9991 -0.0728 0.0972 0.0169
 8.9955 -0.9979 -0.9981 -0.3162 -0.3333 1.2592
 -8.9939 -1.0004 -0.0036 0.5478 0.6248 -1.0477

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0315
_diffrn_reflns_av_unetI/netI       0.0208
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              15843
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           70.551
_diffrn_reflns_theta_min           3.519
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        180.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.4670
_diffrn_detector_type              Atlas
_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    -65.00  12.00   0.50    1.00    --  -41.64  38.00-180.00  154
  2  ω   -113.00 -42.00   0.50    1.00    --  -41.64 -57.00  90.00  142
  3  ω    -69.00  24.00   0.50    1.00    --  -41.64  57.00-120.00  186
  4  ω      2.00  74.00   0.50    1.00    --   41.64 -99.00   0.00  144
  5  ω     29.00 106.00   0.50    1.00    --  100.00 -45.00-150.00  154
  6  ω     75.00 168.00   0.50    1.00    --  100.00  45.00  30.00  186
  7  ω    140.00 167.00   0.50    1.00    --  100.00  84.00 -87.00   54
  8  ω     72.00 163.00   0.50    1.00    --  100.00  61.00 -30.00  182
  9  ω     37.00 108.00   0.50    1.00    --  100.00-125.00 120.00  142
 10  ω    134.00 172.00   0.50    1.00    --  100.00  61.00-180.00   76
 11  ω    131.00 172.00   0.50    1.00    --  100.00 125.00 120.00   82
 12  ω     78.00 158.00   0.50    1.00    --  100.00  61.00-120.00  160
 13  ω    114.00 164.00   0.50    1.00    --  100.00 125.00-120.00  100
 14  ω     46.00 118.00   0.50    1.00    --  100.00-125.00-150.00  144
 15  ω     32.00  89.00   0.50    1.00    --  100.00 -94.00-150.00  114
 16  ω    141.00 171.00   0.50    1.00    --  100.00  61.00   0.00   60
 17  ω     73.00 100.00   0.50    1.00    --  100.00-125.00 -60.00   54
 18  ω     98.00 124.00   0.50    1.00    --  100.00 125.00 -90.00   52
 19  ω     99.00 137.00   0.50    1.00    --  100.00  84.00 -87.00   76
 20  ω   -112.00  -6.00   0.50    1.00    --  -41.64 -19.00 120.00  212
 21  ω     14.00  67.00   0.50    1.00    --   41.64  57.00 -60.00  106
 22  ω     12.00  38.00   0.50    1.00    --   46.00  82.00  17.08   52
 23  ω     11.00  37.00   0.50    1.00    --   46.00  84.00 115.40   52
 24  ω     16.00  43.00   0.50    1.00    --   50.00  82.00-157.80   54
 25  ω     16.00  41.00   0.50    1.00    --   50.00  81.00 -86.05   50
 26  ω     31.00  58.00   0.50    1.00    --   62.00  75.00  96.93   54
 27  ω     30.00  67.00   0.50    1.00    --   62.00  75.00 -75.47   74
 28  ω     33.00  79.00   0.50    1.00    --   66.00  77.00 -10.41   92
 29  ω     35.00  61.00   0.50    1.00    --   66.00  77.00-135.88   52
 30  ω     34.00  67.00   0.50    1.00    --   66.00  77.00  35.78   66
 31  ω     34.00  61.00   0.50    1.00    --   66.00  76.00 138.06   54
 32  ω     43.00  68.00   0.50    1.00    --   74.00  75.00 -52.28   50
 33  ω     92.00 145.00   0.50    1.00    --   74.00  77.00-172.03  106
 34  ω     41.00  67.00   0.50    1.00    --   74.00  77.00 100.99   52
 35  ω     44.00  72.00   0.50    1.00    --   74.00  77.00-172.03   56
 36  ω     43.00  69.00   0.50    1.00    --   74.00  76.00 156.26   52
 37  ω     68.00  93.00   0.50    1.00    --  100.00  77.00 -60.00   50
 38  ω    106.00 133.00   0.50    1.00    --  100.00  77.00  30.00   54
 39  ω     68.00  93.00   0.50    1.00    --  100.00  77.00  30.00   50
 40  ω    100.00 167.00   0.50    1.00    --  100.00  77.00 150.00  134
 41  ω    111.00 141.00   0.50    1.00    --  100.00  77.00-150.00   60
 42  ω     68.00  93.00   0.50    1.00    --  100.00  77.00-150.00   50
 43  ω     67.00  93.00   0.50    1.00    --  100.00  77.00 150.00   52
 44  ω     67.00  94.00   0.50    1.00    --  100.00  77.00 -30.00   54
 45  ω     67.00  94.00   0.50    1.00    --  100.00  77.00-120.00   54
 46  ω     68.00 164.00   0.50    1.00    --  100.00  77.00 120.00  192
 47  ω    138.00 166.00   0.50    1.00    --  100.00 125.00 150.00   56
 48  ω    100.00 176.00   0.50    1.00    --  100.00  77.00  90.00  152
 49  ω     67.00 122.00   0.50    1.00    --  100.00  77.00-180.00  110
 50  ω     67.00  95.00   0.50    1.00    --  100.00  77.00  90.00   56
 51  ω     67.00  93.00   0.50    1.00    --  100.00  77.00   0.00   52
 52  ω     68.00 144.00   0.50    1.00    --  100.00  77.00  60.00  152
 53  ω     67.00 117.00   0.50    1.00    --  100.00  77.00 -90.00  100
 54  ω     79.00 118.00   0.50    1.00    --  100.00-125.00 -30.00   78
 55  ω     67.00 118.00   0.50    1.00    --  100.00-125.00  30.00  102
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0439820000
_diffrn_orient_matrix_UB_12        -0.1523821000
_diffrn_orient_matrix_UB_13        0.0728031000
_diffrn_orient_matrix_UB_21        -0.0586211000
_diffrn_orient_matrix_UB_22        -0.0971536000
_diffrn_orient_matrix_UB_23        -0.0972852000
_diffrn_orient_matrix_UB_31        0.1273110000
_diffrn_orient_matrix_UB_32        -0.0972538000
_diffrn_orient_matrix_UB_33        -0.0169543000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.835
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.980
_reflns_number_gt                  3614
_reflns_number_total               3737
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.132
_refine_diff_density_min           -0.174
_refine_diff_density_rms           0.034
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
 When determined using the quotient method ( 1589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).) the Flack parameter is -0.019(7)
;
_refine_ls_abs_structure_Flack     -0.012(13)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       236
_refine_ls_number_reflns           3737
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0298
_refine_ls_R_factor_gt             0.0278
_refine_ls_restrained_S_all        1.032
_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)+(0.0466P)²+0.0935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0705
_refine_ls_wR_factor_ref           0.0718
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.012(13)
 -0.012(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.d X=CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.43833(4) 0.75897(6) -0.12305(3) 0.03104(13) Uani 1 1 d . . . . .
 N17 N 0.51845(16) 0.8467(2) 0.10959(13) 0.0264(3) Uani 1 1 d . . . . .
 C1 C 0.19777(18) 0.2446(3) 0.55480(14) 0.0298(4) Uani 1 1 d . . . . .
 C2 C 0.2755(2) 0.1055(3) 0.59141(16) 0.0321(4) Uani 1 1 d . . . . .
 H2 H 0.360879 0.097461 0.567745 0.039 Uiso 1 1 calc R . . . .
 C3 C 0.2302(2) -0.0212(3) 0.66178(18) 0.0382(5) Uani 1 1 d . . . . .
 H3 H 0.284599 -0.114072 0.686606 0.046 Uiso 1 1 calc R . . . .
 C4 C 0.1053(2) -0.0119(3) 0.69579(19) 0.0440(6) Uani 1 1 d . . . . .
 H4 H 0.074043 -0.097669 0.744438 0.053 Uiso 1 1 calc R . . . .
 C5 C 0.0266(2) 0.1226(4) 0.65854(19) 0.0454(6) Uani 1 1 d . . . . .
 H5 H -0.059564 0.127209 0.680566 0.055 Uiso 1 1 calc R . . . .
 C6 C 0.0717(2) 0.2517(4) 0.58914(16) 0.0388(4) Uani 1 1 d . . . . .
 H6 H 0.016913 0.344689 0.565078 0.047 Uiso 1 1 calc R . . . .
 C7 C 0.25041(18) 0.3835(3) 0.48385(15) 0.0288(4) Uani 1 1 d . . . . .
 C8 C 0.3204(2) 0.3373(3) 0.39421(16) 0.0326(4) Uani 1 1 d . . . . .
 H8 H 0.330570 0.215075 0.376749 0.039 Uiso 1 1 calc R . . . .
 C9 C 0.37497(19) 0.4653(3) 0.33045(17) 0.0319(4) Uani 1 1 d . . . . .
 H9 H 0.421320 0.429713 0.269751 0.038 Uiso 1 1 calc R . . . .
 C10 C 0.36291(18) 0.6461(3) 0.35407(15) 0.0267(4) Uani 1 1 d . . . . .
 C11 C 0.29154(19) 0.6924(3) 0.44297(16) 0.0316(4) Uani 1 1 d . . . . .
 H11 H 0.280862 0.814600 0.460258 0.038 Uiso 1 1 calc R . . . .
 C12 C 0.2363(2) 0.5642(3) 0.50608(16) 0.0318(4) Uani 1 1 d . . . . .
 H12 H 0.187906 0.599778 0.565626 0.038 Uiso 1 1 calc R . . . .
 C13 C 0.42603(17) 0.7865(3) 0.29001(15) 0.0270(4) Uani 1 1 d . . . . .
 C14 C 0.4867(2) 0.9226(3) 0.33605(17) 0.0325(4) Uani 1 1 d . . . . .
 H14A H 0.490524 0.931755 0.411459 0.039 Uiso 1 1 calc R . . . .
 H14B H 0.526317 1.010618 0.293504 0.039 Uiso 1 1 calc R . . . .
 C15 C 0.40857(17) 0.7695(3) 0.17001(14) 0.0277(4) Uani 1 1 d . . . . .
 H15 H 0.400566 0.640297 0.151633 0.033 Uiso 1 1 calc R . . . .
 C16 C 0.2868(2) 0.8649(4) 0.13317(18) 0.0384(5) Uani 1 1 d . . . . .
 H16A H 0.295363 0.992910 0.146860 0.058 Uiso 1 1 calc GR . . . .
 H16B H 0.214108 0.818029 0.172268 0.058 Uiso 1 1 calc GR . . . .
 H16C H 0.272971 0.844936 0.056736 0.058 Uiso 1 1 calc GR . . . .
 C18 C 0.64324(18) 0.7517(4) 0.12856(16) 0.0330(4) Uani 1 1 d . . . . .
 H18A H 0.637433 0.629715 0.098915 0.040 Uiso 1 1 calc R . . . .
 H18B H 0.660167 0.741717 0.206111 0.040 Uiso 1 1 calc R . . . .
 C19 C 0.75191(19) 0.8492(3) 0.07761(17) 0.0307(4) Uani 1 1 d . . . . .
 C20 C 0.8431(2) 0.9349(3) 0.1404(2) 0.0424(5) Uani 1 1 d . . . . .
 H20 H 0.836557 0.932166 0.215750 0.051 Uiso 1 1 calc R . . . .
 C21 C 0.9433(2) 1.0244(4) 0.0945(2) 0.0531(7) Uani 1 1 d . . . . .
 H21 H 1.005365 1.082357 0.138330 0.064 Uiso 1 1 calc R . . . .
 C22 C 0.9537(2) 1.0299(4) -0.0147(3) 0.0510(7) Uani 1 1 d . . . . .
 H22 H 1.022776 1.090940 -0.046247 0.061 Uiso 1 1 calc R . . . .
 C23 C 0.8634(2) 0.9466(4) -0.0774(2) 0.0438(6) Uani 1 1 d . . . . .
 H23 H 0.869919 0.951273 -0.152710 0.053 Uiso 1 1 calc R . . . .
 C24 C 0.7630(2) 0.8559(3) -0.03237(18) 0.0348(5) Uani 1 1 d . . . . .
 H24 H 0.701435 0.797996 -0.076738 0.042 Uiso 1 1 calc R . . . .
 H17A H 0.500(2) 0.836(3) 0.039(2) 0.028(6) Uiso 1 1 d . . . . .
 H17B H 0.526(2) 0.965(4) 0.1210(19) 0.034(6) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 N17 C15 1.507(2) . ?
 N17 C18 1.505(3) . ?
 C1 C2 1.398(3) . ?
 C1 C6 1.399(3) . ?
 C1 C7 1.484(3) . ?
 C2 C3 1.388(3) . ?
 C3 C4 1.387(4) . ?
 C4 C5 1.381(4) . ?
 C5 C6 1.392(4) . ?
 C7 C8 1.399(3) . ?
 C7 C12 1.393(3) . ?
 C8 C9 1.382(3) . ?
 C9 C10 1.395(3) . ?
 C10 C11 1.400(3) . ?
 C10 C13 1.489(3) . ?
 C11 C12 1.381(3) . ?
 C13 C14 1.330(3) . ?
 C13 C15 1.521(3) . ?
 C15 C16 1.528(3) . ?
 C18 C19 1.507(3) . ?
 C19 C20 1.387(3) . ?
 C19 C24 1.390(3) . ?
 C20 C21 1.383(4) . ?
 C21 C22 1.379(4) . ?
 C22 C23 1.371(4) . ?
 C23 C24 1.384(3) . ?

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 N17 C15 114.09(16) . . ?
 C2 C1 C6 118.4(2) . . ?
 C2 C1 C7 120.07(17) . . ?
 C6 C1 C7 121.5(2) . . ?
 C3 C2 C1 121.1(2) . . ?
 C4 C3 C2 119.9(2) . . ?
 C5 C4 C3 119.6(2) . . ?
 C4 C5 C6 120.9(2) . . ?
 C5 C6 C1 120.1(2) . . ?
 C8 C7 C1 121.06(19) . . ?
 C12 C7 C1 121.41(18) . . ?
 C12 C7 C8 117.49(19) . . ?
 C9 C8 C7 121.6(2) . . ?
 C8 C9 C10 120.84(19) . . ?
 C9 C10 C11 117.59(19) . . ?
 C9 C10 C13 122.06(18) . . ?
 C11 C10 C13 120.33(19) . . ?
 C12 C11 C10 121.4(2) . . ?
 C11 C12 C7 121.07(18) . . ?
 C10 C13 C15 115.45(17) . . ?
 C14 C13 C10 121.51(18) . . ?
 C14 C13 C15 122.92(19) . . ?
 N17 C15 C13 112.81(15) . . ?
 N17 C15 C16 108.01(17) . . ?
 C13 C15 C16 110.23(17) . . ?
 N17 C18 C19 111.37(18) . . ?
 C20 C19 C18 120.2(2) . . ?
 C20 C19 C24 118.7(2) . . ?
 C24 C19 C18 121.14(19) . . ?
 C21 C20 C19 120.6(2) . . ?
 C22 C21 C20 120.3(2) . . ?
 C23 C22 C21 119.5(2) . . ?
 C22 C23 C24 120.8(2) . . ?
 C23 C24 C19 120.1(2) . . ?

_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  3.501
_oxdiff_exptl_absorpt_empirical_full_min  0.756
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 1.012(13)
 2 -0.012(13)

