# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dw-190_2
_database_code_depnum_ccdc_archive 'CCDC 2089338'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N O3'
_chemical_formula_sum            'C25 H25 N O3'
_chemical_formula_weight         387.46
_chemical_melting_point          ?
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6227(10)
_cell_length_b                   11.3588(12)
_cell_length_c                   11.8411(17)
_cell_angle_alpha                117.309(13)
_cell_angle_beta                 91.977(11)
_cell_angle_gamma                96.236(10)
_cell_volume                     1019.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3650
_cell_measurement_theta_min      4.1440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90465
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6322
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  69.00   1.00    2.00    --   40.73 -57.00 120.00   41
  2  ω     27.00 109.00   1.00    4.00    --  107.58 -95.00 150.00   82
  3  ω     36.00 105.00   1.00    4.00    --  107.58 -95.00  60.00   69
  4  ω    111.00 136.00   1.00    4.00    --  107.58 -61.00 -30.00   25
  5  ω     66.00 108.00   1.00    4.00    --  107.58 -95.00 -60.00   42
  6  ω     59.00  87.00   1.00    4.00    --  107.58 -61.00 -30.00   28
  7  ω     57.00 104.00   1.00    4.00    --  107.58 -95.00-120.00   47
  8  ω     54.00  81.00   1.00    2.00    --   40.73-125.00 -60.00   27
  9  ω     42.00 129.00   1.00    4.00    --  107.58 -45.00-120.00   87
 10  ω    112.00 172.00   1.00    4.00    --  107.58  45.00-180.00   60
 11  ω     80.00 140.00   1.00    4.00    --  107.58  61.00 -90.00   60
 12  ω     36.00 132.00   1.00    4.00    --  107.58 -45.00 120.00   96
 13  ω     26.00 155.00   1.00    4.00    --  107.58 -15.00   0.00  129
 14  ω     18.00  68.00   1.00    2.00    --   40.73  38.00-180.00   50
 15  ω    -94.00  -3.00   1.00    2.00    --  -40.73 125.00  30.00   91
 16  ω   -114.00 -28.00   1.00    2.00    --  -40.73 -38.00 -30.00   86
 17  ω   -108.00 -13.00   1.00    2.00    --  -40.73 -57.00-120.00   95
 18  ω     17.00  43.00   1.00    8.00    --   40.98  38.00-180.00   26
 19  ω     85.00 110.00   1.00   10.00    --  107.58 -95.00 -30.00   25
;
_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      -0.0379989000
_diffrn_orient_matrix_UB_12      -0.1208842000
_diffrn_orient_matrix_UB_13      0.0255010000
_diffrn_orient_matrix_UB_21      -0.0297539000
_diffrn_orient_matrix_UB_22      0.0948920000
_diffrn_orient_matrix_UB_23      0.1381082000
_diffrn_orient_matrix_UB_31      -0.1739921000
_diffrn_orient_matrix_UB_32      -0.0122513000
_diffrn_orient_matrix_UB_33      -0.0437550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2716
_reflns_number_total             3591
_reflns_odcompleteness_completeness 99.70
_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 1.171.38.43f (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0936
_refine_ls_restrained_S_all      1.089
_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)+(0.1783P)²+1.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2981
_refine_ls_wR_factor_ref         0.3188
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.1536(3) 0.9598(3) 0.5837(3) 0.0411(7) Uani 1 1 d . . . . .
O2 O 0.1747(3) 0.8704(3) 0.1190(3) 0.0442(7) Uani 1 1 d . . . . .
O3 O 0.4097(3) 0.7451(3) 0.0406(3) 0.0453(7) Uani 1 1 d . . . . .
N1 N 0.5395(3) 0.7723(3) 0.4533(3) 0.0352(7) Uani 1 1 d . . . . .
C1 C 0.3781(4) 0.8796(3) 0.6264(4) 0.0342(8) Uani 1 1 d . . . . .
C2 C 0.3481(5) 0.9171(4) 0.7531(4) 0.0391(9) Uani 1 1 d . . . . .
H2 H 0.260403 0.958553 0.783790 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4451(5) 0.8940(4) 0.8331(4) 0.0429(9) Uani 1 1 d . . . . .
H3 H 0.422272 0.917531 0.916361 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5789(5) 0.8344(4) 0.7872(4) 0.0433(9) Uani 1 1 d . . . . .
H4 H 0.647476 0.821723 0.841771 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6105(4) 0.7943(4) 0.6628(4) 0.0392(9) Uani 1 1 d . . . . .
H5 H 0.699176 0.753708 0.633564 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5097(4) 0.8144(3) 0.5803(3) 0.0338(8) Uani 1 1 d . . . . .
C7 C 0.2730(4) 0.9066(3) 0.5453(4) 0.0332(8) Uani 1 1 d . . . . .
C8 C 0.3162(4) 0.8672(3) 0.4163(3) 0.0324(8) Uani 1 1 d . . . . .
C9 C 0.4464(4) 0.7994(3) 0.3735(3) 0.0334(8) Uani 1 1 d . . . . .
C10 C 0.4797(4) 0.7577(3) 0.2461(4) 0.0353(8) Uani 1 1 d . . . . .
H10 H 0.565171 0.712415 0.216447 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3877(4) 0.7831(4) 0.1656(4) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.2558(4) 0.8521(4) 0.2083(4) 0.0361(8) Uani 1 1 d . . . . .
C13 C 0.2234(4) 0.8926(3) 0.3320(4) 0.0340(8) Uani 1 1 d . . . . .
H13 H 0.137951 0.938114 0.361042 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0359(5) 0.9308(5) 0.1576(4) 0.0499(10) Uani 1 1 d . . . . .
H14A H -0.013318 0.939753 0.088543 0.075 Uiso 1 1 calc R U . . .
H14B H 0.062741 1.017604 0.230027 0.075 Uiso 1 1 calc R U . . .
H14C H -0.035059 0.875630 0.180328 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5441(6) 0.6819(5) -0.0051(4) 0.0534(11) Uani 1 1 d . . . . .
H15A H 0.544943 0.655454 -0.094552 0.080 Uiso 1 1 calc R U . . .
H15B H 0.541230 0.604328 0.007972 0.080 Uiso 1 1 calc R U . . .
H15C H 0.636925 0.743270 0.040474 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6600(4) 0.6884(4) 0.4027(4) 0.0349(8) Uani 1 1 d . . . . .
C17 C 0.8086(4) 0.7423(4) 0.3948(4) 0.0398(9) Uani 1 1 d . . . . .
H17 H 0.832171 0.833715 0.422280 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9215(4) 0.6598(4) 0.3460(4) 0.0415(9) Uani 1 1 d . . . . .
H18 H 1.020985 0.696790 0.340947 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8906(4) 0.5220(4) 0.3040(3) 0.0347(8) Uani 1 1 d . . . . .
C20 C 0.7419(4) 0.4702(4) 0.3142(4) 0.0387(9) Uani 1 1 d . . . . .
H20 H 0.718475 0.379073 0.288312 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6271(4) 0.5527(4) 0.3626(4) 0.0384(9) Uani 1 1 d . . . . .
H21 H 0.527445 0.516215 0.368073 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0211(4) 0.4367(4) 0.2484(4) 0.0416(9) Uani 1 1 d . . . . .
C23 C 0.9708(5) 0.2900(4) 0.2137(5) 0.0503(11) Uani 1 1 d . . . . .
H23A H 0.943394 0.283573 0.288827 0.075 Uiso 1 1 calc R U . . .
H23B H 1.055619 0.239973 0.179584 0.075 Uiso 1 1 calc R U . . .
H23C H 0.881710 0.254309 0.151092 0.075 Uiso 1 1 calc R U . . .
C24 C 1.1657(5) 0.4899(4) 0.3457(6) 0.0598(13) Uani 1 1 d . . . . .
H24A H 1.201760 0.580924 0.365635 0.090 Uiso 1 1 calc R U . . .
H24B H 1.247167 0.436096 0.310373 0.090 Uiso 1 1 calc R U . . .
H24C H 1.138781 0.486208 0.422101 0.090 Uiso 1 1 calc R U . . .
C25 C 1.0629(6) 0.4434(5) 0.1266(5) 0.0632(13) Uani 1 1 d . . . . .
H25A H 0.969866 0.418179 0.069162 0.095 Uiso 1 1 calc R U . . .
H25B H 1.137108 0.383150 0.086296 0.095 Uiso 1 1 calc R U . . .
H25C H 1.107939 0.532959 0.147942 0.095 Uiso 1 1 calc R U . . .


_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
O1 C7 1.244(4) . ?
O2 C12 1.354(5) . ?
O2 C14 1.428(5) . ?
O3 C11 1.365(5) . ?
O3 C15 1.421(5) . ?
N1 C6 1.397(5) . ?
N1 C9 1.378(5) . ?
N1 C16 1.443(4) . ?
C1 C2 1.402(5) . ?
C1 C6 1.410(5) . ?
C1 C7 1.451(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(5) . ?
C7 C8 1.456(5) . ?
C8 C9 1.407(5) . ?
C8 C13 1.407(5) . ?
C9 C10 1.410(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 C12 1.425(5) . ?
C12 C13 1.369(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.384(5) . ?
C16 C21 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(5) . ?
C19 C20 1.385(5) . ?
C19 C22 1.530(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.529(5) . ?
C22 C24 1.532(6) . ?
C22 C25 1.532(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C12 O2 C14 115.5(3) . . ?
C11 O3 C15 116.6(3) . . ?
C6 N1 C16 118.9(3) . . ?
C9 N1 C6 120.9(3) . . ?
C9 N1 C16 119.9(3) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C7 119.8(3) . . ?
C6 C1 C7 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C1 119.8(3) . . ?
C5 C6 N1 120.6(3) . . ?
C5 C6 C1 119.6(3) . . ?
O1 C7 C1 122.1(3) . . ?
O1 C7 C8 122.2(3) . . ?
C1 C7 C8 115.8(3) . . ?
C9 C8 C7 120.6(3) . . ?
C13 C8 C7 119.7(3) . . ?
C13 C8 C9 119.6(3) . . ?
N1 C9 C8 121.2(3) . . ?
N1 C9 C10 120.0(3) . . ?
C8 C9 C10 118.8(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
O3 C11 C10 124.8(3) . . ?
O3 C11 C12 114.3(3) . . ?
C10 C11 C12 120.9(3) . . ?
O2 C12 C11 114.9(3) . . ?
O2 C12 C13 126.7(3) . . ?
C13 C12 C11 118.4(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 120.9(3) . . ?
C21 C16 N1 119.6(3) . . ?
C21 C16 C17 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C22 118.7(3) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C22 123.6(3) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.4(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C19 C22 C24 109.8(3) . . ?
C19 C22 C25 108.8(3) . . ?
C23 C22 C19 112.0(3) . . ?
C23 C22 C24 108.4(3) . . ?
C23 C22 C25 108.1(4) . . ?
C25 C22 C24 109.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O1 C7 C8 C9 -175.8(3) . . . . ?
O1 C7 C8 C13 1.7(5) . . . . ?
O2 C12 C13 C8 179.7(3) . . . . ?
O3 C11 C12 O2 -0.8(5) . . . . ?
O3 C11 C12 C13 179.2(3) . . . . ?
N1 C9 C10 C11 179.6(3) . . . . ?
N1 C16 C17 C18 -180.0(3) . . . . ?
N1 C16 C21 C20 -179.7(3) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C1 C7 C8 C9 4.1(5) . . . . ?
C1 C7 C8 C13 -178.4(3) . . . . ?
C2 C1 C6 N1 178.0(3) . . . . ?
C2 C1 C6 C5 -2.9(5) . . . . ?
C2 C1 C7 O1 -1.7(5) . . . . ?
C2 C1 C7 C8 178.4(3) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 N1 -179.1(3) . . . . ?
C4 C5 C6 C1 1.9(5) . . . . ?
C6 N1 C9 C8 -1.6(5) . . . . ?
C6 N1 C9 C10 179.1(3) . . . . ?
C6 N1 C16 C17 -98.6(4) . . . . ?
C6 N1 C16 C21 80.9(4) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C1 C7 O1 177.4(3) . . . . ?
C6 C1 C7 C8 -2.4(5) . . . . ?
C7 C1 C2 C3 -179.6(3) . . . . ?
C7 C1 C6 N1 -1.1(5) . . . . ?
C7 C1 C6 C5 177.9(3) . . . . ?
C7 C8 C9 N1 -2.2(5) . . . . ?
C7 C8 C9 C10 177.1(3) . . . . ?
C7 C8 C13 C12 -177.1(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 N1 C6 C1 3.3(5) . . . . ?
C9 N1 C6 C5 -175.8(3) . . . . ?
C9 N1 C16 C17 87.4(4) . . . . ?
C9 N1 C16 C21 -93.1(4) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C9 C10 C11 O3 -179.1(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 O2 -179.9(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C13 C8 C9 N1 -179.7(3) . . . . ?
C13 C8 C9 C10 -0.4(5) . . . . ?
C14 O2 C12 C11 175.7(3) . . . . ?
C14 O2 C12 C13 -4.3(6) . . . . ?
C15 O3 C11 C10 -4.1(5) . . . . ?
C15 O3 C11 C12 176.9(3) . . . . ?
C16 N1 C6 C1 -170.7(3) . . . . ?
C16 N1 C6 C5 10.2(5) . . . . ?
C16 N1 C9 C8 172.3(3) . . . . ?
C16 N1 C9 C10 -7.0(5) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C16 C21 C20 -0.2(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C17 C18 C19 C22 178.7(4) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C18 C19 C22 C23 176.9(4) . . . . ?
C18 C19 C22 C24 56.5(5) . . . . ?
C18 C19 C22 C25 -63.6(5) . . . . ?
C19 C20 C21 C16 -0.7(6) . . . . ?
C20 C19 C22 C23 -3.6(6) . . . . ?
C20 C19 C22 C24 -124.0(4) . . . . ?
C20 C19 C22 C25 115.8(4) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
C22 C19 C20 C21 -178.3(4) . . . . ?

_olex2_date_sample_data_collection 2020-12-25
_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_dw213
_database_code_depnum_ccdc_archive 'CCDC 2089339'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C30 H25 N3 O2'
_chemical_formula_sum            'C32 H27 Cl6 N3 O2'
_chemical_formula_weight         698.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7193(8)
_cell_length_b                   25.313(2)
_cell_length_c                   11.1041(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.097(9)
_cell_angle_gamma                90
_cell_volume                     3180.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      26.5870
_cell_measurement_theta_min      2.5030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52239
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.13
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.971
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  21.00   1.00    5.50    --  -11.27 -77.00  30.00   25
  2  ω    -83.00 -15.00   1.00    5.50    --  -11.27 -77.00  30.00   68
  3  ω    -60.00  44.00   1.00    5.50    --   11.90 -77.00 -90.00  104
;
_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      0.0555780000
_diffrn_orient_matrix_UB_12      -0.0077736000
_diffrn_orient_matrix_UB_13      0.0388779000
_diffrn_orient_matrix_UB_21      0.0228208000
_diffrn_orient_matrix_UB_22      0.0255500000
_diffrn_orient_matrix_UB_23      -0.0058389000
_diffrn_orient_matrix_UB_31      -0.0177941000
_diffrn_orient_matrix_UB_32      0.0084672000
_diffrn_orient_matrix_UB_33      0.0532630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4152
_reflns_number_total             5599
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (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)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.038
_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)+(0.0753P)²+5.1021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1756
_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 Ternary CH refined with riding coordinates:
 C015(H015), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.76202(18) 0.58588(6) 0.26957(15) 0.0830(6) Uani 1 1 d . . . . .
Cl2 Cl 0.75059(12) 0.66471(5) 0.07990(13) 0.0554(4) Uani 1 1 d . . . . .
Cl3 Cl 0.93294(10) 0.58689(6) 0.12699(13) 0.0562(4) Uani 1 1 d . . . . .
C015 C 0.7845(4) 0.59919(16) 0.1229(4) 0.0324(10) Uani 1 1 d . . . . .
H015 H 0.733801 0.575903 0.060989 0.039 Uiso 1 1 calc R U . . .
Cl4 Cl 0.61576(11) 0.72547(6) 0.40996(18) 0.0769(5) Uani 1 1 d . . . . .
Cl5 Cl 0.36401(10) 0.73592(5) 0.36114(12) 0.0464(3) Uani 1 1 d . . . . .
Cl6 Cl 0.47013(17) 0.73258(6) 0.15832(14) 0.0773(5) Uani 1 1 d . . . . .
C31 C 0.4788(4) 0.70928(18) 0.3072(4) 0.0418(11) Uani 1 1 d . . . . .
H31 H 0.470619 0.670746 0.303827 0.050 Uiso 1 1 calc R U . . .
O1 O 0.5073(2) 0.61145(10) 0.4677(2) 0.0295(6) Uani 1 1 d . . . . .
O2 O 0.4798(2) 0.41591(9) 0.0862(2) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.7096(2) 0.47883(11) 0.4826(3) 0.0201(7) Uani 1 1 d . . . . .
N2 N 0.3534(3) 0.50303(11) 0.0482(3) 0.0194(7) Uani 1 1 d . . . . .
N3 N 0.3875(3) 0.58268(11) 0.2325(3) 0.0199(7) Uani 1 1 d . . . . .
C1 C 0.6650(3) 0.55902(14) 0.5769(3) 0.0182(8) Uani 1 1 d . . . . .
C2 C 0.6904(3) 0.59440(15) 0.6789(3) 0.0234(8) Uani 1 1 d . . . . .
H2 H 0.645298 0.624841 0.675593 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7809(3) 0.58435(16) 0.7825(3) 0.0281(9) Uani 1 1 d . . . . .
H3 H 0.797529 0.608018 0.848853 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8475(3) 0.53884(16) 0.7880(3) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.907839 0.531853 0.859198 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8258(3) 0.50368(15) 0.6899(3) 0.0242(8) Uani 1 1 d . . . . .
H5 H 0.871862 0.473463 0.694447 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7336(3) 0.51382(14) 0.5828(3) 0.0194(8) Uani 1 1 d . . . . .
C7 C 0.6161(3) 0.48732(13) 0.3787(3) 0.0180(8) Uani 1 1 d . . . . .
C8 C 0.5454(3) 0.53237(13) 0.3670(3) 0.0166(7) Uani 1 1 d . . . . .
C9 C 0.5661(3) 0.57107(14) 0.4680(3) 0.0186(8) Uani 1 1 d . . . . .
C10 C 0.4538(3) 0.53922(13) 0.2517(3) 0.0165(7) Uani 1 1 d . . . . .
C11 C 0.4355(3) 0.49916(13) 0.1558(3) 0.0167(7) Uani 1 1 d . . . . .
C12 C 0.5080(3) 0.45254(13) 0.1781(3) 0.0185(8) Uani 1 1 d . . . . .
C13 C 0.5962(3) 0.44725(14) 0.2843(3) 0.0189(8) Uani 1 1 d . . . . .
H13 H 0.644089 0.417387 0.295943 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3035(3) 0.58692(13) 0.1230(3) 0.0192(8) Uani 1 1 d . . . . .
C15 C 0.2302(3) 0.63232(15) 0.1008(4) 0.0264(9) Uani 1 1 d . . . . .
H15 H 0.239375 0.658496 0.161331 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1463(3) 0.63754(15) -0.0094(4) 0.0284(9) Uani 1 1 d . . . . .
H16 H 0.098234 0.667349 -0.023396 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1313(3) 0.59861(15) -0.1022(4) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.074273 0.603258 -0.177317 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1988(3) 0.55423(15) -0.0839(3) 0.0241(8) Uani 1 1 d . . . . .
H18 H 0.187487 0.528607 -0.145970 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2868(3) 0.54702(14) 0.0301(3) 0.0189(8) Uani 1 1 d . . . . .
C20 C 0.5411(4) 0.36617(14) 0.1089(4) 0.0308(9) Uani 1 1 d . . . . .
H20A H 0.511385 0.343030 0.039312 0.046 Uiso 1 1 calc R U . . .
H20B H 0.528582 0.350415 0.183111 0.046 Uiso 1 1 calc R U . . .
H20C H 0.624070 0.371874 0.119519 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7898(3) 0.43519(14) 0.4849(3) 0.0209(8) Uani 1 1 d . . . . .
C22 C 0.8898(3) 0.44298(14) 0.4419(3) 0.0216(8) Uani 1 1 d . . . . .
H22 H 0.906869 0.476362 0.416281 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9637(3) 0.40087(14) 0.4374(3) 0.0216(8) Uani 1 1 d . . . . .
H23 H 1.031591 0.406500 0.410684 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9385(3) 0.35009(14) 0.4722(3) 0.0212(8) Uani 1 1 d . . . . .
C25 C 0.8396(3) 0.34433(15) 0.5191(4) 0.0268(9) Uani 1 1 d . . . . .
H25 H 0.822687 0.311164 0.546072 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7656(3) 0.38618(15) 0.5268(4) 0.0262(9) Uani 1 1 d . . . . .
H26 H 0.700912 0.381351 0.559520 0.031 Uiso 1 1 calc R U . . .
C27 C 1.0096(3) 0.30134(14) 0.4554(3) 0.0229(8) Uani 1 1 d . . . . .
C28 C 1.1121(3) 0.31465(16) 0.3991(4) 0.0324(10) Uani 1 1 d . . . . .
H28A H 1.081892 0.331024 0.319126 0.049 Uiso 1 1 calc R U . . .
H28B H 1.153352 0.282823 0.389323 0.049 Uiso 1 1 calc R U . . .
H28C H 1.165439 0.338458 0.453432 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9265(4) 0.26334(16) 0.3647(4) 0.0317(9) Uani 1 1 d . . . . .
H29A H 0.861490 0.253905 0.398019 0.047 Uiso 1 1 calc R U . . .
H29B H 0.969235 0.232058 0.354168 0.047 Uiso 1 1 calc R U . . .
H29C H 0.897082 0.280381 0.285436 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0586(4) 0.27373(16) 0.5805(4) 0.0315(9) Uani 1 1 d . . . . .
H30A H 1.111000 0.297226 0.636756 0.047 Uiso 1 1 calc R U . . .
H30B H 1.100931 0.242576 0.568368 0.047 Uiso 1 1 calc R U . . .
H30C H 0.994474 0.264032 0.615078 0.047 Uiso 1 1 calc R U . . .


_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 C015 1.749(4) . ?
Cl2 C015 1.743(4) . ?
Cl3 C015 1.756(4) . ?
C015 H015 0.9800 . ?
Cl4 C31 1.758(5) . ?
Cl5 C31 1.745(5) . ?
Cl6 C31 1.733(5) . ?
C31 H31 0.9800 . ?
O1 C9 1.233(4) . ?
O2 C12 1.354(4) . ?
O2 C20 1.439(4) . ?
N1 C6 1.392(5) . ?
N1 C7 1.385(4) . ?
N1 C21 1.447(4) . ?
N2 C11 1.329(4) . ?
N2 C19 1.345(4) . ?
N3 C10 1.331(4) . ?
N3 C14 1.355(4) . ?
C1 C2 1.413(5) . ?
C1 C6 1.390(5) . ?
C1 C9 1.472(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(5) . ?
C7 C8 1.396(5) . ?
C7 C13 1.433(5) . ?
C8 C9 1.461(5) . ?
C8 C10 1.451(5) . ?
C10 C11 1.445(5) . ?
C11 C12 1.437(5) . ?
C12 C13 1.358(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(5) . ?
C14 C19 1.420(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.421(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.389(5) . ?
C21 C26 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(5) . ?
C24 C25 1.397(5) . ?
C24 C27 1.528(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.529(5) . ?
C27 C29 1.542(5) . ?
C27 C30 1.528(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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
Cl1 C015 Cl3 109.3(2) . . ?
Cl1 C015 H015 109.1 . . ?
Cl2 C015 Cl1 111.1(2) . . ?
Cl2 C015 Cl3 109.2(2) . . ?
Cl2 C015 H015 109.1 . . ?
Cl3 C015 H015 109.1 . . ?
Cl4 C31 H31 108.7 . . ?
Cl5 C31 Cl4 110.0(3) . . ?
Cl5 C31 H31 108.7 . . ?
Cl6 C31 Cl4 110.9(3) . . ?
Cl6 C31 Cl5 109.7(3) . . ?
Cl6 C31 H31 108.7 . . ?
C12 O2 C20 117.0(3) . . ?
C6 N1 C21 118.5(3) . . ?
C7 N1 C6 121.2(3) . . ?
C7 N1 C21 120.1(3) . . ?
C11 N2 C19 116.8(3) . . ?
C10 N3 C14 117.8(3) . . ?
C2 C1 C9 118.9(3) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 C9 122.1(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 120.7(3) . . ?
C1 C6 N1 119.5(3) . . ?
C1 C6 C5 119.9(3) . . ?
N1 C7 C8 121.7(3) . . ?
N1 C7 C13 116.2(3) . . ?
C8 C7 C13 122.0(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 C10 117.7(3) . . ?
C10 C8 C9 122.3(3) . . ?
O1 C9 C1 119.6(3) . . ?
O1 C9 C8 125.0(3) . . ?
C8 C9 C1 115.4(3) . . ?
N3 C10 C8 120.4(3) . . ?
N3 C10 C11 119.6(3) . . ?
C11 C10 C8 120.0(3) . . ?
N2 C11 C10 123.0(3) . . ?
N2 C11 C12 118.2(3) . . ?
C12 C11 C10 118.8(3) . . ?
O2 C12 C11 114.6(3) . . ?
O2 C12 C13 124.6(3) . . ?
C13 C12 C11 120.8(3) . . ?
C7 C13 H13 119.7 . . ?
C12 C13 C7 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
N3 C14 C15 119.1(3) . . ?
N3 C14 C19 121.7(3) . . ?
C15 C14 C19 119.2(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
N2 C19 C14 121.0(3) . . ?
N2 C19 C18 119.8(3) . . ?
C14 C19 C18 119.1(3) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 119.2(3) . . ?
C26 C21 N1 120.1(3) . . ?
C26 C21 C22 120.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C27 123.3(3) . . ?
C25 C24 C27 119.6(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.5(3) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 118.6(3) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C24 C27 C28 112.6(3) . . ?
C24 C27 C29 108.2(3) . . ?
C28 C27 C29 107.5(3) . . ?
C30 C27 C24 110.2(3) . . ?
C30 C27 C28 108.9(3) . . ?
C30 C27 C29 109.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 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
O2 C12 C13 C7 -177.3(3) . . . . ?
N1 C7 C8 C9 -2.4(5) . . . . ?
N1 C7 C8 C10 176.6(3) . . . . ?
N1 C7 C13 C12 -178.8(3) . . . . ?
N1 C21 C22 C23 -176.6(3) . . . . ?
N1 C21 C26 C25 175.3(3) . . . . ?
N2 C11 C12 O2 -2.8(4) . . . . ?
N2 C11 C12 C13 177.5(3) . . . . ?
N3 C10 C11 N2 -1.1(5) . . . . ?
N3 C10 C11 C12 179.9(3) . . . . ?
N3 C14 C15 C16 179.2(3) . . . . ?
N3 C14 C19 N2 0.7(5) . . . . ?
N3 C14 C19 C18 -178.7(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 N1 -179.7(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C1 C9 O1 -0.3(5) . . . . ?
C2 C1 C9 C8 -179.7(3) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 N1 -179.8(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C6 N1 C7 C8 3.1(5) . . . . ?
C6 N1 C7 C13 -176.8(3) . . . . ?
C6 N1 C21 C22 -85.4(4) . . . . ?
C6 N1 C21 C26 96.0(4) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C6 C1 C9 O1 179.3(3) . . . . ?
C6 C1 C9 C8 0.0(5) . . . . ?
C7 N1 C6 C1 -2.1(5) . . . . ?
C7 N1 C6 C5 177.5(3) . . . . ?
C7 N1 C21 C22 90.1(4) . . . . ?
C7 N1 C21 C26 -88.5(4) . . . . ?
C7 C8 C9 O1 -178.5(3) . . . . ?
C7 C8 C9 C1 0.9(5) . . . . ?
C7 C8 C10 N3 -176.6(3) . . . . ?
C7 C8 C10 C11 2.3(5) . . . . ?
C8 C7 C13 C12 1.3(5) . . . . ?
C8 C10 C11 N2 -179.9(3) . . . . ?
C8 C10 C11 C12 1.0(5) . . . . ?
C9 C1 C2 C3 179.3(3) . . . . ?
C9 C1 C6 N1 0.7(5) . . . . ?
C9 C1 C6 C5 -179.0(3) . . . . ?
C9 C8 C10 N3 2.4(5) . . . . ?
C9 C8 C10 C11 -178.8(3) . . . . ?
C10 N3 C14 C15 178.9(3) . . . . ?
C10 N3 C14 C19 -0.9(5) . . . . ?
C10 C8 C9 O1 2.6(5) . . . . ?
C10 C8 C9 C1 -178.1(3) . . . . ?
C10 C11 C12 O2 176.2(3) . . . . ?
C10 C11 C12 C13 -3.4(5) . . . . ?
C11 N2 C19 C14 -0.6(5) . . . . ?
C11 N2 C19 C18 178.8(3) . . . . ?
C11 C12 C13 C7 2.2(5) . . . . ?
C13 C7 C8 C9 177.5(3) . . . . ?
C13 C7 C8 C10 -3.5(5) . . . . ?
C14 N3 C10 C8 179.9(3) . . . . ?
C14 N3 C10 C11 1.0(5) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C14 C19 N2 -179.1(3) . . . . ?
C15 C14 C19 C18 1.5(5) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 N2 179.9(3) . . . . ?
C17 C18 C19 C14 -0.7(5) . . . . ?
C19 N2 C11 C10 0.8(5) . . . . ?
C19 N2 C11 C12 179.8(3) . . . . ?
C19 C14 C15 C16 -1.0(5) . . . . ?
C20 O2 C12 C11 -173.7(3) . . . . ?
C20 O2 C12 C13 5.9(5) . . . . ?
C21 N1 C6 C1 173.3(3) . . . . ?
C21 N1 C6 C5 -7.1(5) . . . . ?
C21 N1 C7 C8 -172.3(3) . . . . ?
C21 N1 C7 C13 7.8(5) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C21 C26 C25 -3.3(6) . . . . ?
C22 C23 C24 C25 -3.9(5) . . . . ?
C22 C23 C24 C27 173.0(3) . . . . ?
C23 C24 C25 C26 2.6(6) . . . . ?
C23 C24 C27 C28 1.2(5) . . . . ?
C23 C24 C27 C29 -117.4(4) . . . . ?
C23 C24 C27 C30 123.0(4) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C25 C24 C27 C28 178.0(3) . . . . ?
C25 C24 C27 C29 59.4(4) . . . . ?
C25 C24 C27 C30 -60.2(4) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
C27 C24 C25 C26 -174.4(4) . . . . ?

_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_dw218
_database_code_depnum_ccdc_archive 'CCDC 2089340'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C34 H27 N3 O2'
_chemical_formula_sum            'C36 H29 Cl6 N3 O2'
_chemical_formula_weight         748.32
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5804(4)
_cell_length_b                   12.1813(6)
_cell_length_c                   12.9925(5)
_cell_angle_alpha                101.203(4)
_cell_angle_beta                 101.376(3)
_cell_angle_gamma                103.039(3)
_cell_volume                     1694.85(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.3910
_cell_measurement_theta_min      3.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57483
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.963
_diffrn_reflns_theta_min         3.584
_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 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  29.00   1.00    1.00    --  -40.73  57.00  60.00   89
  2  ω     31.00  74.00   1.00    1.00    --   40.73-125.00 -30.00   43
  3  ω     27.00  54.00   1.00    1.00    --   40.73-125.00-120.00   27
  4  ω     28.00  93.00   1.00    1.00    --   40.73-125.00-180.00   65
  5  ω     41.00 130.00   1.00    1.00    --  107.58 -61.00-180.00   89
  6  ω     84.00 116.00   1.00    1.00    --  107.58-125.00 -60.00   32
  7  ω     42.00 138.00   1.00    1.00    --  107.58 -77.00 -60.00   96
  8  ω     83.00 117.00   1.00    1.00    --  107.58  45.00  90.00   34
  9  ω    140.00 172.00   1.00    1.00    --  107.58  45.00  90.00   32
 10  ω     99.00 147.00   1.00    1.00    --  107.58  45.00 150.00   48
 11  ω     60.00 107.00   1.00    1.00    --  107.58 -94.00 150.00   47
 12  ω     69.00 121.00   1.00    1.00    --  107.58-125.00 120.00   52
 13  ω     35.00 132.00   1.00    1.00    --  107.58 -45.00  60.00   97
 14  ω     39.00 136.00   1.00    1.00    --  107.58 -30.00 -90.00   97
 15  ω     39.00 155.00   1.00    1.00    --  107.58 -15.00 120.00  116
 16  ω   -129.00  35.00   1.00    1.00    --  -40.73   0.00-120.00  164
;
_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      0.0634279000
_diffrn_orient_matrix_UB_12      -0.0119165000
_diffrn_orient_matrix_UB_13      -0.0936561000
_diffrn_orient_matrix_UB_21      0.0053484000
_diffrn_orient_matrix_UB_22      -0.1228141000
_diffrn_orient_matrix_UB_23      0.0100311000
_diffrn_orient_matrix_UB_31      -0.1259462000
_diffrn_orient_matrix_UB_32      -0.0524479000
_diffrn_orient_matrix_UB_33      -0.0820491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             6648
_reflns_odcompleteness_completeness 99.98
_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 1.171.38.43f (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.038
_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)+(0.0558P)²+0.9297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1267
_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 Ternary CH refined with riding coordinates:
 C35(H35), C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C20(H20), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_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 0.51119(7) -0.02896(10) 0.28964(6) 0.0699(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76579(8) -0.02442(7) 0.35497(6) 0.0553(2) Uani 1 1 d . . . . .
Cl3 Cl 0.65406(6) 0.08788(6) 0.50798(5) 0.03736(15) Uani 1 1 d . . . . .
C35 C 0.6570(2) 0.0528(2) 0.37051(19) 0.0312(5) Uani 1 1 d . . . . .
H35 H 0.680633 0.125161 0.347976 0.037 Uiso 1 1 calc R U . . .
Cl4 Cl 0.89171(7) 0.93515(6) 0.61948(5) 0.04161(17) Uani 1 1 d . . . . .
Cl5 Cl 1.04011(10) 0.85221(8) 0.77579(8) 0.0820(4) Uani 1 1 d . . . . .
Cl6 Cl 0.78942(12) 0.84803(9) 0.78240(8) 0.0830(4) Uani 1 1 d . . . . .
C36 C 0.8909(3) 0.8345(2) 0.6993(2) 0.0439(7) Uani 1 1 d . . . . .
H36 H 0.861697 0.756155 0.650703 0.053 Uiso 1 1 calc R U . . .
O1 O 0.65293(16) 0.20459(15) 0.20986(13) 0.0343(4) Uani 1 1 d . . . . .
O2 O 0.64646(15) 0.68307(14) 0.52384(14) 0.0321(4) Uani 1 1 d . . . . .
N1 N 0.42731(17) 0.41630(16) 0.18178(15) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.75897(17) 0.33434(16) 0.41677(15) 0.0241(4) Uani 1 1 d . . . . .
N3 N 0.80084(17) 0.55708(17) 0.55647(15) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.3623(2) 0.50085(19) 0.15943(17) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.4094(2) 0.5841(2) 0.10876(18) 0.0265(5) Uani 1 1 d . . . . .
H2 H 0.483247 0.586232 0.090158 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3463(2) 0.6649(2) 0.08543(18) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.378443 0.720140 0.050766 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2361(2) 0.66419(19) 0.11318(17) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.1915(2) 0.5793(2) 0.16516(19) 0.0278(5) Uani 1 1 d . . . . .
H5 H 0.118175 0.577255 0.184773 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2530(2) 0.4983(2) 0.18838(19) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.221311 0.442783 0.222983 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1631(2) 0.7508(2) 0.08949(18) 0.0259(5) Uani 1 1 d . . . . .
C8 C 0.0363(2) 0.6830(2) 0.0136(2) 0.0381(6) Uani 1 1 d . . . . .
H8A H 0.046396 0.640105 -0.052712 0.057 Uiso 1 1 calc R U . . .
H8B H -0.009850 0.736738 -0.002018 0.057 Uiso 1 1 calc R U . . .
H8C H -0.006523 0.630124 0.048280 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1464(3) 0.8174(2) 0.1960(2) 0.0414(6) Uani 1 1 d . . . . .
H9A H 0.104689 0.763273 0.230297 0.062 Uiso 1 1 calc R U . . .
H9B H 0.098901 0.870276 0.181128 0.062 Uiso 1 1 calc R U . . .
H9C H 0.225170 0.860307 0.243295 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2270(2) 0.8389(2) 0.0355(2) 0.0326(5) Uani 1 1 d . . . . .
H10A H 0.306505 0.881143 0.081779 0.049 Uiso 1 1 calc R U . . .
H10B H 0.179031 0.892139 0.023540 0.049 Uiso 1 1 calc R U . . .
H10C H 0.235588 0.798748 -0.032612 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3993(2) 0.31125(19) 0.10361(17) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.4721(2) 0.2350(2) 0.11694(18) 0.0249(5) Uani 1 1 d . . . . .
C13 C 0.4420(2) 0.1283(2) 0.04049(19) 0.0290(5) Uani 1 1 d . . . . .
H13 H 0.490273 0.077648 0.049302 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3428(2) 0.0968(2) -0.04724(19) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.323683 0.025402 -0.097308 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2707(2) 0.1735(2) -0.06036(19) 0.0320(5) Uani 1 1 d . . . . .
H15 H 0.202897 0.152447 -0.119359 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2988(2) 0.2798(2) 0.01300(19) 0.0294(5) Uani 1 1 d . . . . .
H16 H 0.251171 0.330687 0.002458 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5803(2) 0.26490(19) 0.20937(18) 0.0245(4) Uani 1 1 d . . . . .
C18 C 0.5921(2) 0.36711(19) 0.29447(17) 0.0219(4) Uani 1 1 d . . . . .
C19 C 0.5166(2) 0.44049(19) 0.27668(17) 0.0229(4) Uani 1 1 d . . . . .
C20 C 0.5317(2) 0.5468(2) 0.35510(18) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.477002 0.591035 0.342687 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6238(2) 0.58389(19) 0.44682(18) 0.0240(4) Uani 1 1 d . . . . .
C22 C 0.7094(2) 0.51545(19) 0.46899(17) 0.0227(4) Uani 1 1 d . . . . .
C23 C 0.68861(19) 0.40358(19) 0.39420(17) 0.0219(4) Uani 1 1 d . . . . .
C24 C 0.8547(2) 0.37611(19) 0.50667(17) 0.0228(4) Uani 1 1 d . . . . .
C25 C 0.8783(2) 0.49001(19) 0.57565(17) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.9334(2) 0.3069(2) 0.53056(18) 0.0267(5) Uani 1 1 d . . . . .
H26 H 0.918281 0.232980 0.485855 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0338(2) 0.3479(2) 0.62057(18) 0.0257(5) Uani 1 1 d . . . . .
C28 C 1.0578(2) 0.4629(2) 0.68931(18) 0.0259(5) Uani 1 1 d . . . . .
C29 C 0.9799(2) 0.5316(2) 0.66518(18) 0.0269(5) Uani 1 1 d . . . . .
H29 H 0.995738 0.605992 0.709183 0.032 Uiso 1 1 calc R U . . .
C30 C 1.1159(2) 0.2791(2) 0.64634(19) 0.0301(5) Uani 1 1 d . . . . .
H30 H 1.102309 0.205098 0.602378 0.036 Uiso 1 1 calc R U . . .
C31 C 1.2129(2) 0.3212(2) 0.7342(2) 0.0326(5) Uani 1 1 d . . . . .
H31 H 1.265668 0.275862 0.749434 0.039 Uiso 1 1 calc R U . . .
C32 C 1.2351(2) 0.4338(2) 0.80342(19) 0.0321(5) Uani 1 1 d . . . . .
H32 H 1.301154 0.460574 0.864266 0.038 Uiso 1 1 calc R U . . .
C33 C 1.1609(2) 0.5023(2) 0.78141(19) 0.0297(5) Uani 1 1 d . . . . .
H33 H 1.177210 0.576008 0.826941 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5671(2) 0.7564(2) 0.5062(2) 0.0350(6) Uani 1 1 d . . . . .
H34A H 0.574580 0.782827 0.442240 0.052 Uiso 1 1 calc R U . . .
H34B H 0.589821 0.822261 0.567564 0.052 Uiso 1 1 calc R U . . .
H34C H 0.483898 0.713182 0.497058 0.052 Uiso 1 1 calc R U . . .


_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 C35 1.755(3) . ?
Cl2 C35 1.754(3) . ?
Cl3 C35 1.763(2) . ?
C35 H35 0.9800 . ?
Cl4 C36 1.752(3) . ?
Cl5 C36 1.759(3) . ?
Cl6 C36 1.759(3) . ?
C36 H36 0.9800 . ?
O1 C17 1.235(3) . ?
O2 C21 1.347(3) . ?
O2 C34 1.436(3) . ?
N1 C1 1.446(3) . ?
N1 C11 1.397(3) . ?
N1 C19 1.377(3) . ?
N2 C23 1.332(3) . ?
N2 C24 1.362(3) . ?
N3 C22 1.315(3) . ?
N3 C25 1.362(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C4 C5 1.400(3) . ?
C4 C7 1.532(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.541(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.526(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.401(3) . ?
C11 C16 1.404(3) . ?
C12 C13 1.398(3) . ?
C12 C17 1.475(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.456(3) . ?
C18 C19 1.403(3) . ?
C18 C23 1.451(3) . ?
C19 C20 1.435(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.354(3) . ?
C21 C22 1.454(3) . ?
C22 C23 1.451(3) . ?
C24 C25 1.433(3) . ?
C24 C26 1.405(3) . ?
C25 C29 1.399(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(3) . ?
C27 C28 1.442(3) . ?
C27 C30 1.435(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.429(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.354(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.424(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.355(3) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
Cl1 C35 Cl3 110.22(14) . . ?
Cl1 C35 H35 108.8 . . ?
Cl2 C35 Cl1 110.75(14) . . ?
Cl2 C35 Cl3 109.57(13) . . ?
Cl2 C35 H35 108.8 . . ?
Cl3 C35 H35 108.8 . . ?
Cl4 C36 Cl5 110.33(17) . . ?
Cl4 C36 Cl6 110.35(17) . . ?
Cl4 C36 H36 108.1 . . ?
Cl5 C36 Cl6 111.70(16) . . ?
Cl5 C36 H36 108.1 . . ?
Cl6 C36 H36 108.1 . . ?
C21 O2 C34 117.08(18) . . ?
C11 N1 C1 118.33(17) . . ?
C19 N1 C1 120.53(18) . . ?
C19 N1 C11 121.12(18) . . ?
C23 N2 C24 117.74(19) . . ?
C22 N3 C25 117.02(19) . . ?
C2 C1 N1 119.80(19) . . ?
C2 C1 C6 120.1(2) . . ?
C6 C1 N1 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.3(2) . . ?
C3 C4 C7 123.2(2) . . ?
C5 C4 C7 119.5(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 C8 108.93(19) . . ?
C4 C7 C9 109.35(19) . . ?
C9 C7 C8 109.2(2) . . ?
C10 C7 C4 112.30(19) . . ?
C10 C7 C8 108.7(2) . . ?
C10 C7 C9 108.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 119.2(2) . . ?
N1 C11 C16 121.5(2) . . ?
C12 C11 C16 119.4(2) . . ?
C11 C12 C17 121.6(2) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 C17 119.2(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
O1 C17 C12 119.7(2) . . ?
O1 C17 C18 125.1(2) . . ?
C18 C17 C12 115.21(19) . . ?
C19 C18 C17 119.85(19) . . ?
C19 C18 C23 117.74(19) . . ?
C23 C18 C17 122.09(19) . . ?
N1 C19 C18 121.8(2) . . ?
N1 C19 C20 116.61(19) . . ?
C18 C19 C20 121.6(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
O2 C21 C20 125.6(2) . . ?
O2 C21 C22 113.99(19) . . ?
C20 C21 C22 120.44(19) . . ?
N3 C22 C21 118.53(19) . . ?
N3 C22 C23 123.18(19) . . ?
C23 C22 C21 118.28(19) . . ?
N2 C23 C18 119.83(19) . . ?
N2 C23 C22 119.84(19) . . ?
C22 C23 C18 120.33(19) . . ?
N2 C24 C25 121.34(19) . . ?
N2 C24 C26 119.2(2) . . ?
C26 C24 C25 119.5(2) . . ?
N3 C25 C24 120.57(19) . . ?
N3 C25 C29 119.7(2) . . ?
C29 C25 C24 119.7(2) . . ?
C24 C26 H26 119.6 . . ?
C27 C26 C24 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 C30 121.8(2) . . ?
C30 C27 C28 118.6(2) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 C33 122.1(2) . . ?
C33 C28 C27 118.4(2) . . ?
C25 C29 H29 119.5 . . ?
C28 C29 C25 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C27 C30 H30 119.7 . . ?
C31 C30 C27 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
O1 C17 C18 C19 168.7(2) . . . . ?
O1 C17 C18 C23 -4.6(4) . . . . ?
O2 C21 C22 N3 -2.7(3) . . . . ?
O2 C21 C22 C23 176.34(19) . . . . ?
N1 C1 C2 C3 179.0(2) . . . . ?
N1 C1 C6 C5 -179.3(2) . . . . ?
N1 C11 C12 C13 178.1(2) . . . . ?
N1 C11 C12 C17 -2.3(3) . . . . ?
N1 C11 C16 C15 -177.4(2) . . . . ?
N1 C19 C20 C21 -174.1(2) . . . . ?
N2 C24 C25 N3 3.9(3) . . . . ?
N2 C24 C25 C29 -177.8(2) . . . . ?
N2 C24 C26 C27 178.6(2) . . . . ?
N3 C22 C23 N2 4.7(3) . . . . ?
N3 C22 C23 C18 -174.8(2) . . . . ?
N3 C25 C29 C28 177.3(2) . . . . ?
C1 N1 C11 C12 171.48(19) . . . . ?
C1 N1 C11 C16 -9.5(3) . . . . ?
C1 N1 C19 C18 -171.5(2) . . . . ?
C1 N1 C19 C20 6.4(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C7 -180.0(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C4 C7 C8 118.8(2) . . . . ?
C3 C4 C7 C9 -122.0(2) . . . . ?
C3 C4 C7 C10 -1.7(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C5 C4 C7 C8 -61.2(3) . . . . ?
C5 C4 C7 C9 58.0(3) . . . . ?
C5 C4 C7 C10 178.4(2) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C7 C4 C5 C6 179.7(2) . . . . ?
C11 N1 C1 C2 -90.6(3) . . . . ?
C11 N1 C1 C6 89.2(3) . . . . ?
C11 N1 C19 C18 6.8(3) . . . . ?
C11 N1 C19 C20 -175.31(19) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C11 C12 C17 O1 -168.8(2) . . . . ?
C11 C12 C17 C18 10.9(3) . . . . ?
C12 C11 C16 C15 1.7(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C17 C18 C19 -11.0(3) . . . . ?
C12 C17 C18 C23 175.72(19) . . . . ?
C13 C12 C17 O1 10.8(3) . . . . ?
C13 C12 C17 C18 -169.5(2) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
C16 C11 C12 C17 178.6(2) . . . . ?
C17 C12 C13 C14 -179.6(2) . . . . ?
C17 C18 C19 N1 2.7(3) . . . . ?
C17 C18 C19 C20 -175.1(2) . . . . ?
C17 C18 C23 N2 -9.5(3) . . . . ?
C17 C18 C23 C22 170.0(2) . . . . ?
C18 C19 C20 C21 3.8(3) . . . . ?
C19 N1 C1 C2 87.8(3) . . . . ?
C19 N1 C1 C6 -92.4(3) . . . . ?
C19 N1 C11 C12 -6.9(3) . . . . ?
C19 N1 C11 C16 172.2(2) . . . . ?
C19 C18 C23 N2 177.0(2) . . . . ?
C19 C18 C23 C22 -3.4(3) . . . . ?
C19 C20 C21 O2 178.7(2) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 N3 177.0(2) . . . . ?
C20 C21 C22 C23 -3.9(3) . . . . ?
C21 C22 C23 N2 -174.3(2) . . . . ?
C21 C22 C23 C18 6.1(3) . . . . ?
C22 N3 C25 C24 -4.1(3) . . . . ?
C22 N3 C25 C29 177.6(2) . . . . ?
C23 N2 C24 C25 0.8(3) . . . . ?
C23 N2 C24 C26 -177.7(2) . . . . ?
C23 C18 C19 N1 176.3(2) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
C24 N2 C23 C18 174.71(19) . . . . ?
C24 N2 C23 C22 -4.8(3) . . . . ?
C24 C25 C29 C28 -1.0(3) . . . . ?
C24 C26 C27 C28 -0.6(3) . . . . ?
C24 C26 C27 C30 -179.7(2) . . . . ?
C25 N3 C22 C21 179.06(19) . . . . ?
C25 N3 C22 C23 0.0(3) . . . . ?
C25 C24 C26 C27 0.1(3) . . . . ?
C26 C24 C25 N3 -177.6(2) . . . . ?
C26 C24 C25 C29 0.7(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C26 C27 C28 C33 179.5(2) . . . . ?
C26 C27 C30 C31 179.9(2) . . . . ?
C27 C28 C29 C25 0.5(3) . . . . ?
C27 C28 C33 C32 0.6(3) . . . . ?
C27 C30 C31 C32 0.6(4) . . . . ?
C28 C27 C30 C31 0.8(3) . . . . ?
C29 C28 C33 C32 179.8(2) . . . . ?
C30 C27 C28 C29 179.4(2) . . . . ?
C30 C27 C28 C33 -1.3(3) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C31 C32 C33 C28 0.8(4) . . . . ?
C33 C28 C29 C25 -178.7(2) . . . . ?
C34 O2 C21 C20 -1.0(3) . . . . ?
C34 O2 C21 C22 178.7(2) . . . . ?

_olex2_date_sample_data_collection 2021-01-16
_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 2.192
_oxdiff_exptl_absorpt_empirical_full_min 0.760
