# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ys2
_database_code_depnum_ccdc_archive 'CCDC 2256338'
loop_
_audit_author_name
_audit_author_address
'yao shuai'
;henan university
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 Cl N2 O'
_chemical_formula_sum            'C30 H25 Cl N2 O'
_chemical_formula_weight         464.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2Cl1
_chemical_oxdiff_usercomment     r
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   6.72673(14)
_cell_length_b                   18.4617(4)
_cell_length_c                   19.8732(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.1900(19)
_cell_angle_gamma                90
_cell_volume                     2464.16(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9000
_cell_measurement_theta_min      4.4430
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.794
_diffrn_reflns_theta_min         4.457
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00   6.00   1.00    3.00    --  -33.50  57.00  30.00   53
  2  ω   -104.00 -42.00   1.00    3.00    --  -33.50 -37.00 -90.00   62
  3  ω     57.00  82.00   1.00    3.00    --   36.47 178.00 -90.00   25
  4  ω     52.00  77.00   1.00    3.00    --   36.47 -99.00-180.00   25
  5  ω    -32.00   5.00   1.00    3.00    --   36.47 -77.00 -30.00   37
  6  ω     66.00 107.00   1.00    3.00    --   36.47 178.00-150.00   41
  7  ω     14.00  62.00   1.00    3.00    --   36.47  37.00 -60.00   48
  8  ω     -2.00  24.00   1.00    3.00    --   36.47 -99.00-180.00   26
  9  ω     15.00  67.00   1.00    3.00    --   36.47  77.00  30.00   52
 10  ω     72.00  99.00   1.00    3.00    --   36.47  37.00 -60.00   27
 11  ω    107.00 136.00   1.00   12.00    --  108.00 111.00 150.00   29
 12  ω     71.00 109.00   1.00   12.00    --  108.00 -94.00 -30.00   38
 13  ω    119.00 176.00   1.00   12.00    --  108.00  61.00  30.00   57
 14  ω     40.00 100.00   1.00   12.00    --  108.00-111.00-180.00   60
 15  ω     84.00 113.00   1.00   12.00    --  108.00  30.00-180.00   29
 16  ω     42.00 104.00   1.00   12.00    --  108.00 -94.00-150.00   62
 17  ω    146.00 173.00   1.00   12.00    --  108.00 111.00 150.00   27
 18  ω     90.00 175.00   1.00   12.00    --  108.00  45.00 -90.00   85
 19  ω     37.00 123.00   1.00   12.00    --  108.00 -30.00 -30.00   86
 20  ω    100.00 163.00   1.00   12.00    --  108.00 111.00 120.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0469105000
_diffrn_orient_matrix_UB_12      -0.0400968000
_diffrn_orient_matrix_UB_13      -0.0652185000
_diffrn_orient_matrix_UB_21      -0.0577179000
_diffrn_orient_matrix_UB_22      -0.0723733000
_diffrn_orient_matrix_UB_23      0.0321696000
_diffrn_orient_matrix_UB_31      -0.2170852000
_diffrn_orient_matrix_UB_32      0.0105749000
_diffrn_orient_matrix_UB_33      -0.0271917000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3669
_reflns_number_total             4654
_reflns_odcompleteness_completeness 99.85
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.041
_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)+(0.0875P)²+0.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          ?
_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:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.01480(12) 0.44503(5) 0.39719(4) 0.0864(3) Uani 1 1 d . . . . .
O1 O 0.5688(3) 0.40112(11) 0.56754(9) 0.0632(5) Uani 1 1 d . . . . .
N1 N 0.1881(3) 0.33128(10) 0.31956(9) 0.0406(4) Uani 1 1 d . . . . .
N2 N -0.3645(3) 0.22962(12) 0.26427(11) 0.0537(5) Uani 1 1 d . . . . .
C1 C 0.2092(3) 0.36452(12) 0.25747(10) 0.0406(5) Uani 1 1 d . . . . .
C2 C 0.0691(3) 0.33431(12) 0.21241(11) 0.0429(5) Uani 1 1 d . . . . .
C3 C -0.0448(3) 0.28346(12) 0.24872(11) 0.0427(5) Uani 1 1 d . . . . .
C4 C 0.0321(3) 0.28271(12) 0.31448(11) 0.0425(5) Uani 1 1 d . . . . .
C5 C -0.0199(4) 0.23856(14) 0.37393(13) 0.0528(6) Uani 1 1 d . . . . .
H5A H 0.0962 0.2132 0.3916 0.079 Uiso 1 1 calc GR . . . .
H5B H -0.1216 0.2042 0.3604 0.079 Uiso 1 1 calc GR . . . .
H5C H -0.0678 0.2698 0.4081 0.079 Uiso 1 1 calc GR . . . .
C6 C 0.3528(3) 0.42304(12) 0.24673(10) 0.0412(5) Uani 1 1 d . . . . .
C7 C 0.5551(3) 0.41627(13) 0.26393(12) 0.0469(5) Uani 1 1 d . . . . .
H7 H 0.6027 0.3742 0.2850 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6866(4) 0.47122(16) 0.25019(13) 0.0545(6) Uani 1 1 d . . . . .
H8 H 0.8216 0.4657 0.2619 0.065 Uiso 1 1 calc R . . . .
C9 C 0.6194(4) 0.53420(15) 0.21930(13) 0.0593(6) Uani 1 1 d . . . . .
H9 H 0.7080 0.5710 0.2099 0.071 Uiso 1 1 calc R . . . .
C10 C 0.4186(4) 0.54175(15) 0.20256(14) 0.0624(7) Uani 1 1 d . . . . .
H10 H 0.3717 0.5841 0.1819 0.075 Uiso 1 1 calc R . . . .
C11 C 0.2866(4) 0.48718(15) 0.21610(13) 0.0535(6) Uani 1 1 d . . . . .
H11 H 0.1517 0.4933 0.2046 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0514(4) 0.35276(13) 0.13940(11) 0.0482(5) Uani 1 1 d . . . . .
C13 C 0.2156(4) 0.34693(16) 0.10066(13) 0.0604(7) Uani 1 1 d . . . . .
H13 H 0.3365 0.3314 0.1207 0.073 Uiso 1 1 calc R . . . .
C14 C 0.2028(5) 0.36383(19) 0.03240(14) 0.0725(8) Uani 1 1 d . . . . .
H14 H 0.3151 0.3591 0.0075 0.087 Uiso 1 1 calc R . . . .
C15 C 0.0274(6) 0.38732(18) 0.00109(14) 0.0726(8) Uani 1 1 d . . . . .
C16 C -0.1373(5) 0.39364(19) 0.03958(15) 0.0756(9) Uani 1 1 d . . . . .
H16 H -0.2576 0.4093 0.0193 0.091 Uiso 1 1 calc R . . . .
C17 C -0.1261(4) 0.37704(17) 0.10796(14) 0.0619(7) Uani 1 1 d . . . . .
H17 H -0.2383 0.3822 0.1329 0.074 Uiso 1 1 calc R . . . .
C18 C 0.0138(8) 0.4066(3) -0.07341(16) 0.1074(14) Uani 1 1 d . . . . .
H18A H 0.1338 0.4306 -0.0849 0.161 Uiso 1 1 calc GR . . . .
H18B H -0.0979 0.4381 -0.0827 0.161 Uiso 1 1 calc GR . . . .
H18C H -0.0033 0.3632 -0.0997 0.161 Uiso 1 1 calc GR . . . .
C19 C -0.2185(3) 0.24067(12) 0.22196(12) 0.0455(5) Uani 1 1 d . . . . .
C20 C -0.2335(4) 0.21532(16) 0.15614(14) 0.0610(7) Uani 1 1 d . . . . .
H20 H -0.1287 0.2213 0.1280 0.073 Uiso 1 1 calc R . . . .
C21 C -0.4081(5) 0.18087(18) 0.13289(17) 0.0749(9) Uani 1 1 d . . . . .
H21 H -0.4235 0.1651 0.0885 0.090 Uiso 1 1 calc R . . . .
C22 C -0.5568(4) 0.17048(18) 0.17616(18) 0.0752(9) Uani 1 1 d . . . . .
H22 H -0.6747 0.1475 0.1618 0.090 Uiso 1 1 calc R . . . .
C23 C -0.5280(4) 0.19478(16) 0.24100(16) 0.0655(7) Uani 1 1 d . . . . .
H23 H -0.6280 0.1865 0.2705 0.079 Uiso 1 1 calc R . . . .
C24 C 0.2854(3) 0.35138(12) 0.38273(10) 0.0400(4) Uani 1 1 d . . . . .
C25 C 0.2044(3) 0.40164(13) 0.42396(11) 0.0464(5) Uani 1 1 d . . . . .
C26 C 0.2916(4) 0.42030(14) 0.48637(11) 0.0499(5) Uani 1 1 d . . . . .
H26 H 0.2334 0.4548 0.5131 0.060 Uiso 1 1 calc R . . . .
C27 C 0.4669(4) 0.38646(13) 0.50794(11) 0.0471(5) Uani 1 1 d . . . . .
C28 C 0.5488(4) 0.33458(16) 0.46803(13) 0.0567(6) Uani 1 1 d . . . . .
H28 H 0.6652 0.3111 0.4831 0.068 Uiso 1 1 calc R . . . .
C29 C 0.4597(4) 0.31713(14) 0.40598(12) 0.0510(6) Uani 1 1 d . . . . .
H29 H 0.5169 0.2821 0.3795 0.061 Uiso 1 1 calc R . . . .
C30 C 0.4843(5) 0.45165(16) 0.61190(13) 0.0628(7) Uani 1 1 d . . . . .
H30A H 0.5741 0.4591 0.6505 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.3602 0.4331 0.6262 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.4615 0.4969 0.5889 0.094 Uiso 1 1 calc GR . . . .


_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
Cl1 C25 1.735(2) . ?
O1 C27 1.362(3) . ?
O1 C30 1.424(3) . ?
N1 C1 1.392(3) . ?
N1 C4 1.380(3) . ?
N1 C24 1.432(3) . ?
N2 C19 1.344(3) . ?
N2 C23 1.334(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.472(3) . ?
C2 C3 1.432(3) . ?
C2 C12 1.489(3) . ?
C3 C4 1.378(3) . ?
C3 C19 1.484(3) . ?
C4 C5 1.493(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.390(3) . ?
C6 C11 1.393(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 C17 1.391(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(5) . ?
C15 C16 1.386(5) . ?
C15 C18 1.520(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(3) . ?
C24 C29 1.389(3) . ?
C25 C26 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 C28 1.378(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
C27 O1 C30 118.0(2) . . ?
C1 N1 C24 126.78(18) . . ?
C4 N1 C1 109.64(17) . . ?
C4 N1 C24 122.75(18) . . ?
C23 N2 C19 118.3(2) . . ?
N1 C1 C6 123.49(18) . . ?
C2 C1 N1 107.28(19) . . ?
C2 C1 C6 129.2(2) . . ?
C1 C2 C3 107.64(19) . . ?
C1 C2 C12 123.7(2) . . ?
C3 C2 C12 128.69(19) . . ?
C2 C3 C19 126.9(2) . . ?
C4 C3 C2 107.54(18) . . ?
C4 C3 C19 125.5(2) . . ?
N1 C4 C5 120.5(2) . . ?
C3 C4 N1 107.84(19) . . ?
C3 C4 C5 131.6(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 122.6(2) . . ?
C7 C6 C11 117.9(2) . . ?
C11 C6 C1 119.4(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C2 120.1(2) . . ?
C13 C12 C17 117.8(2) . . ?
C17 C12 C2 122.1(2) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C18 120.7(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C3 116.4(2) . . ?
N2 C19 C20 121.4(2) . . ?
C20 C19 C3 122.1(2) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
N2 C23 C22 123.7(3) . . ?
N2 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C25 C24 N1 121.49(19) . . ?
C25 C24 C29 117.8(2) . . ?
C29 C24 N1 120.65(19) . . ?
C24 C25 Cl1 119.23(17) . . ?
C24 C25 C26 122.7(2) . . ?
C26 C25 Cl1 118.03(18) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 H26 120.8 . . ?
O1 C27 C26 124.0(2) . . ?
O1 C27 C28 116.2(2) . . ?
C28 C27 C26 119.8(2) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 C25 C26 C27 -179.5(2) . . . . ?
O1 C27 C28 C29 -178.4(3) . . . . ?
N1 C1 C2 C3 2.2(2) . . . . ?
N1 C1 C2 C12 -176.5(2) . . . . ?
N1 C1 C6 C7 54.4(3) . . . . ?
N1 C1 C6 C11 -127.8(2) . . . . ?
N1 C24 C25 Cl1 -3.1(3) . . . . ?
N1 C24 C25 C26 177.7(2) . . . . ?
N1 C24 C29 C28 -177.4(2) . . . . ?
N2 C19 C20 C21 3.2(4) . . . . ?
C1 N1 C4 C3 1.3(2) . . . . ?
C1 N1 C4 C5 178.8(2) . . . . ?
C1 N1 C24 C25 88.5(3) . . . . ?
C1 N1 C24 C29 -95.4(3) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C1 C2 C3 C19 176.7(2) . . . . ?
C1 C2 C12 C13 54.1(3) . . . . ?
C1 C2 C12 C17 -125.0(3) . . . . ?
C1 C6 C7 C8 177.0(2) . . . . ?
C1 C6 C11 C10 -177.1(2) . . . . ?
C2 C1 C6 C7 -128.4(3) . . . . ?
C2 C1 C6 C11 49.3(3) . . . . ?
C2 C3 C4 N1 0.1(2) . . . . ?
C2 C3 C4 C5 -177.0(2) . . . . ?
C2 C3 C19 N2 -143.8(2) . . . . ?
C2 C3 C19 C20 34.1(4) . . . . ?
C2 C12 C13 C14 180.0(3) . . . . ?
C2 C12 C17 C16 -179.9(3) . . . . ?
C3 C2 C12 C13 -124.4(3) . . . . ?
C3 C2 C12 C17 56.5(4) . . . . ?
C3 C19 C20 C21 -174.6(3) . . . . ?
C4 N1 C1 C2 -2.2(2) . . . . ?
C4 N1 C1 C6 175.5(2) . . . . ?
C4 N1 C24 C25 -80.0(3) . . . . ?
C4 N1 C24 C29 96.2(3) . . . . ?
C4 C3 C19 N2 34.0(3) . . . . ?
C4 C3 C19 C20 -148.1(3) . . . . ?
C6 C1 C2 C3 -175.3(2) . . . . ?
C6 C1 C2 C12 6.0(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C6 C11 C10 0.8(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C6 -0.3(4) . . . . ?
C11 C6 C7 C8 -0.8(3) . . . . ?
C12 C2 C3 C4 177.2(2) . . . . ?
C12 C2 C3 C19 -4.6(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C12 C17 C16 1.0(4) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C13 C14 C15 C18 179.4(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C12 -0.7(5) . . . . ?
C17 C12 C13 C14 -0.9(4) . . . . ?
C18 C15 C16 C17 -179.2(3) . . . . ?
C19 N2 C23 C22 -0.9(4) . . . . ?
C19 C3 C4 N1 -178.1(2) . . . . ?
C19 C3 C4 C5 4.8(4) . . . . ?
C19 C20 C21 C22 -2.5(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 N2 1.6(5) . . . . ?
C23 N2 C19 C3 176.4(2) . . . . ?
C23 N2 C19 C20 -1.5(4) . . . . ?
C24 N1 C1 C2 -171.9(2) . . . . ?
C24 N1 C1 C6 5.7(3) . . . . ?
C24 N1 C4 C3 171.50(19) . . . . ?
C24 N1 C4 C5 -11.0(3) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C24 C29 C28 -1.2(4) . . . . ?
C25 C26 C27 O1 178.7(2) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C27 C28 C29 C24 -0.3(4) . . . . ?
C29 C24 C25 Cl1 -179.34(19) . . . . ?
C29 C24 C25 C26 1.5(4) . . . . ?
C30 O1 C27 C26 3.4(4) . . . . ?
C30 O1 C27 C28 -176.8(3) . . . . ?

_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 1.105
_oxdiff_exptl_absorpt_empirical_full_min 0.940
