# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_exp_6276
_database_code_depnum_ccdc_archive 'CCDC 2073136'
loop_
_audit_author_name
_audit_author_address
'yang wang and yuan pan'
;ocean university of china
China
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 Cl2 N O2'
_chemical_formula_sum            'C32 H33 Cl2 N O2'
_chemical_formula_weight         534.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Br'
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/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                   10.3762(2)
_cell_length_b                   14.8979(3)
_cell_length_c                   18.8221(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.007(2)
_cell_angle_gamma                90
_cell_volume                     2834.93(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23092
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.3780
_cell_measurement_theta_min      2.9550
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   8.00   0.50    1.56    --   -1.70 -82.00 120.00  192
  2  ω    -73.00  23.00   0.50    1.56    --   -1.70 -19.00  90.00  192
  3  ω    -20.00  44.00   0.50    1.56    --    1.90  57.00 -30.00  128
  4  ω    -42.00 -17.00   0.50    1.56    --    1.90 -37.00-150.00   50
  5  ω    -87.00 -41.00   0.50    1.56    --    1.90 -19.00 -30.00   92
  6  ω    -31.00  -4.00   0.50    1.56    --    1.90 -19.00 -30.00   54
  7  ω     55.00  88.00   0.50    1.56    --    1.90  19.00 120.00   66
  8  ω     19.00  88.00   0.50    1.56    --    1.90  57.00-150.00  138
  9  ω    -18.00  29.00   0.50    1.56    --    1.90  48.00  83.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258323000
_diffrn_orient_matrix_UB_12      -0.0368099000
_diffrn_orient_matrix_UB_13      -0.0226226000
_diffrn_orient_matrix_UB_21      0.0647053000
_diffrn_orient_matrix_UB_22      -0.0112456000
_diffrn_orient_matrix_UB_23      -0.0034594000
_diffrn_orient_matrix_UB_31      0.0079712000
_diffrn_orient_matrix_UB_32      -0.0280414000
_diffrn_orient_matrix_UB_33      0.0311854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5947
_reflns_number_total             6503
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.100
_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)+(0.0551P)²+1.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1047
_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:
 C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C13(H13), C12(H12), C29(H29), C33(H33), C6(H6), C8(H8),
 C30(H30), C7(H7), C31(H31)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl35 Cl 0.83999(3) 0.13437(2) 0.42973(2) 0.03406(10) Uani 1 1 d . . . . .
Cl34 Cl 0.73735(4) 0.39083(3) 0.13377(2) 0.04006(11) Uani 1 1 d . . . . .
O36 O 0.61705(9) 0.43056(6) 0.56042(5) 0.02680(19) Uani 1 1 d . . . . .
N1 N 0.56679(11) 0.28459(7) 0.58276(6) 0.0234(2) Uani 1 1 d . . . . .
O19 O 0.27571(11) 0.15894(9) 0.31624(8) 0.0522(3) Uani 1 1 d . . . . .
C18 C 0.43827(11) 0.34141(8) 0.41977(6) 0.0194(2) Uani 1 1 d . . . . .
H18 H 0.420617 0.388754 0.448357 0.023 Uiso 1 1 calc R U . . .
C28 C 0.59934(12) 0.44251(8) 0.31151(6) 0.0207(2) Uani 1 1 d . . . . .
C11 C 0.63686(11) 0.42354(8) 0.39255(6) 0.0201(2) Uani 1 1 d . . . . .
H11 H 0.600475 0.471480 0.417851 0.024 Uiso 1 1 calc R U . . .
C10 C 0.57680(11) 0.33100(8) 0.41105(6) 0.0180(2) Uani 1 1 d . . . . .
C14 C 0.58905(11) 0.26394(8) 0.35371(6) 0.0193(2) Uani 1 1 d . . . . .
H14 H 0.671671 0.257227 0.342891 0.023 Uiso 1 1 calc R U . . .
C4 C 0.67492(11) 0.20760(8) 0.50823(6) 0.0208(2) Uani 1 1 d . . . . .
C13 C 0.80406(11) 0.34914(8) 0.47817(7) 0.0225(2) Uani 1 1 d . . . . .
H13 H 0.887761 0.333173 0.504683 0.027 Uiso 1 1 calc R U . . .
C12 C 0.78154(12) 0.41320(9) 0.42797(7) 0.0237(2) Uani 1 1 d . . . . .
H12 H 0.847904 0.448007 0.415928 0.028 Uiso 1 1 calc R U . . .
C17 C 0.33759(11) 0.28777(8) 0.38955(6) 0.0201(2) Uani 1 1 d . . . . .
C29 C 0.47435(13) 0.47724(8) 0.28110(7) 0.0262(3) Uani 1 1 d . . . . .
H29 H 0.418808 0.494015 0.311287 0.031 Uiso 1 1 calc R U . . .
C15 C 0.49034(12) 0.21295(8) 0.31685(6) 0.0198(2) Uani 1 1 d . . . . .
C33 C 0.68213(12) 0.41871(8) 0.26559(7) 0.0232(2) Uani 1 1 d . . . . .
H33 H 0.766946 0.397300 0.284973 0.028 Uiso 1 1 calc R U . . .
C3 C 0.67746(11) 0.30520(8) 0.48711(6) 0.0191(2) Uani 1 1 d . . . . .
C2 C 0.62068(11) 0.35072(8) 0.54803(6) 0.0211(2) Uani 1 1 d . . . . .
C5 C 0.73085(12) 0.13031(8) 0.48746(7) 0.0241(2) Uani 1 1 d . . . . .
C32 C 0.63679(13) 0.42728(9) 0.19075(7) 0.0259(3) Uani 1 1 d . . . . .
C9 C 0.60158(12) 0.19906(8) 0.56215(6) 0.0225(2) Uani 1 1 d . . . . .
C16 C 0.36085(12) 0.21531(8) 0.33914(7) 0.0247(2) Uani 1 1 d . . . . .
C24 C 0.50464(13) 0.15202(8) 0.25314(7) 0.0259(3) Uani 1 1 d . . . . .
C20 C 0.20086(12) 0.29567(9) 0.40773(7) 0.0271(3) Uani 1 1 d . . . . .
C6 C 0.70636(14) 0.04655(9) 0.51518(7) 0.0296(3) Uani 1 1 d . . . . .
H6 H 0.742630 -0.005067 0.499864 0.036 Uiso 1 1 calc R U . . .
C8 C 0.57595(14) 0.11747(9) 0.59113(7) 0.0295(3) Uani 1 1 d . . . . .
H8 H 0.526008 0.113882 0.626335 0.035 Uiso 1 1 calc R U . . .
C30 C 0.43209(14) 0.48698(10) 0.20606(8) 0.0324(3) Uani 1 1 d . . . . .
H30 H 0.349008 0.511095 0.186507 0.039 Uiso 1 1 calc R U . . .
C7 C 0.62788(15) 0.04075(9) 0.56555(8) 0.0322(3) Uani 1 1 d . . . . .
H7 H 0.609462 -0.015298 0.582634 0.039 Uiso 1 1 calc R U . . .
C31 C 0.51266(14) 0.46106(9) 0.15998(7) 0.0310(3) Uani 1 1 d . . . . .
H31 H 0.483864 0.466281 0.109664 0.037 Uiso 1 1 calc R U . . .
C37 C 0.49786(15) 0.30205(10) 0.64050(8) 0.0339(3) Uani 1 1 d . . . . .
H37A H 0.555535 0.289186 0.686876 0.051 Uiso 1 1 calc R U . . .
H37B H 0.420821 0.264555 0.633814 0.051 Uiso 1 1 calc R U . . .
H37C H 0.471675 0.363953 0.638974 0.051 Uiso 1 1 calc R U . . .
C25 C 0.63992(16) 0.16350(11) 0.23421(9) 0.0388(3) Uani 1 1 d . . . . .
H25A H 0.652176 0.225273 0.222775 0.058 Uiso 1 1 calc R U . . .
H25B H 0.643912 0.126729 0.192877 0.058 Uiso 1 1 calc R U . . .
H25C H 0.708365 0.145698 0.275124 0.058 Uiso 1 1 calc R U . . .
C26 C 0.49147(19) 0.05268(10) 0.27247(10) 0.0429(4) Uani 1 1 d . . . . .
H26A H 0.555717 0.038515 0.316283 0.064 Uiso 1 1 calc R U . . .
H26B H 0.506237 0.015662 0.233309 0.064 Uiso 1 1 calc R U . . .
H26C H 0.404242 0.041827 0.279872 0.064 Uiso 1 1 calc R U . . .
C21 C 0.19332(16) 0.37804(13) 0.45504(11) 0.0479(4) Uani 1 1 d . . . . .
H21A H 0.257712 0.372689 0.500279 0.072 Uiso 1 1 calc R U . . .
H21B H 0.106488 0.382071 0.464663 0.072 Uiso 1 1 calc R U . . .
H21C H 0.211027 0.431104 0.429907 0.072 Uiso 1 1 calc R U . . .
C22 C 0.18009(17) 0.21164(13) 0.45184(11) 0.0500(4) Uani 1 1 d . . . . .
H22A H 0.172566 0.159588 0.421108 0.075 Uiso 1 1 calc R U . . .
H22B H 0.100640 0.218490 0.469375 0.075 Uiso 1 1 calc R U . . .
H22C H 0.254159 0.204587 0.492450 0.075 Uiso 1 1 calc R U . . .
C23 C 0.08991(15) 0.30224(14) 0.33919(10) 0.0489(4) Uani 1 1 d . . . . .
H23A H 0.106760 0.351819 0.309986 0.073 Uiso 1 1 calc R U . . .
H23B H 0.007114 0.311365 0.352823 0.073 Uiso 1 1 calc R U . . .
H23C H 0.086093 0.247669 0.311675 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3977(2) 0.17688(15) 0.18540(9) 0.0549(5) Uani 1 1 d . . . . .
H27A H 0.311827 0.167437 0.195216 0.082 Uiso 1 1 calc R U . . .
H27B H 0.407253 0.139906 0.145129 0.082 Uiso 1 1 calc R U . . .
H27C H 0.407078 0.238838 0.173486 0.082 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
Cl35 C5 1.7380(13) . ?
Cl34 C32 1.7428(13) . ?
O36 C2 1.2143(15) . ?
N1 C2 1.3695(16) . ?
N1 C9 1.4027(16) . ?
N1 C37 1.4526(16) . ?
O19 C16 1.2247(16) . ?
C18 H18 0.9300 . ?
C18 C10 1.4911(15) . ?
C18 C17 1.3364(16) . ?
C28 C11 1.5135(16) . ?
C28 C29 1.3940(17) . ?
C28 C33 1.3946(17) . ?
C11 H11 0.9800 . ?
C11 C10 1.5837(15) . ?
C11 C12 1.5071(16) . ?
C10 C14 1.4970(15) . ?
C10 C3 1.6171(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.3370(16) . ?
C4 C3 1.5093(16) . ?
C4 C5 1.3847(17) . ?
C4 C9 1.4047(17) . ?
C13 H13 0.9300 . ?
C13 C12 1.3261(18) . ?
C13 C3 1.5105(15) . ?
C12 H12 0.9300 . ?
C17 C16 1.4923(17) . ?
C17 C20 1.5369(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.3889(19) . ?
C15 C16 1.4955(17) . ?
C15 C24 1.5373(16) . ?
C33 H33 0.9300 . ?
C33 C32 1.3870(17) . ?
C3 C2 1.5576(16) . ?
C5 C6 1.3978(18) . ?
C32 C31 1.3827(19) . ?
C9 C8 1.3824(18) . ?
C24 C25 1.534(2) . ?
C24 C26 1.5375(19) . ?
C24 C27 1.536(2) . ?
C20 C21 1.529(2) . ?
C20 C22 1.544(2) . ?
C20 C23 1.527(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.395(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(2) . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C2 N1 C9 111.31(10) . . ?
C2 N1 C37 123.43(11) . . ?
C9 N1 C37 124.77(11) . . ?
C10 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C17 C18 C10 124.85(11) . . ?
C29 C28 C11 119.19(11) . . ?
C29 C28 C33 119.07(11) . . ?
C33 C28 C11 121.50(11) . . ?
C28 C11 H11 108.3 . . ?
C28 C11 C10 111.07(9) . . ?
C10 C11 H11 108.3 . . ?
C12 C11 C28 118.02(10) . . ?
C12 C11 H11 108.3 . . ?
C12 C11 C10 102.46(9) . . ?
C18 C10 C11 111.74(9) . . ?
C18 C10 C14 112.91(9) . . ?
C18 C10 C3 111.95(9) . . ?
C11 C10 C3 101.17(8) . . ?
C14 C10 C11 108.72(9) . . ?
C14 C10 C3 109.69(9) . . ?
C10 C14 H14 117.5 . . ?
C15 C14 C10 125.02(10) . . ?
C15 C14 H14 117.5 . . ?
C5 C4 C3 133.91(11) . . ?
C5 C4 C9 117.27(11) . . ?
C9 C4 C3 108.78(10) . . ?
C12 C13 H13 124.1 . . ?
C12 C13 C3 111.90(10) . . ?
C3 C13 H13 124.1 . . ?
C11 C12 H12 123.6 . . ?
C13 C12 C11 112.77(10) . . ?
C13 C12 H12 123.6 . . ?
C18 C17 C16 118.71(10) . . ?
C18 C17 C20 122.13(11) . . ?
C16 C17 C20 119.11(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.53(12) . . ?
C30 C29 H29 119.7 . . ?
C14 C15 C16 118.21(11) . . ?
C14 C15 C24 122.89(11) . . ?
C16 C15 C24 118.90(10) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.38(11) . . ?
C32 C33 H33 120.3 . . ?
C4 C3 C10 114.58(9) . . ?
C4 C3 C13 120.93(10) . . ?
C4 C3 C2 101.17(9) . . ?
C13 C3 C10 101.71(9) . . ?
C13 C3 C2 112.08(9) . . ?
C2 C3 C10 105.80(9) . . ?
O36 C2 N1 125.41(11) . . ?
O36 C2 C3 126.94(11) . . ?
N1 C2 C3 107.51(10) . . ?
C4 C5 Cl35 121.40(10) . . ?
C4 C5 C6 120.93(12) . . ?
C6 C5 Cl35 117.60(10) . . ?
C33 C32 Cl34 118.89(10) . . ?
C31 C32 Cl34 119.07(10) . . ?
C31 C32 C33 122.00(12) . . ?
N1 C9 C4 109.43(10) . . ?
C8 C9 N1 127.24(11) . . ?
C8 C9 C4 123.26(12) . . ?
O19 C16 C17 120.84(12) . . ?
O19 C16 C15 120.51(12) . . ?
C17 C16 C15 118.65(10) . . ?
C15 C24 C26 110.76(11) . . ?
C25 C24 C15 111.68(11) . . ?
C25 C24 C26 107.28(12) . . ?
C25 C24 C27 107.97(13) . . ?
C27 C24 C15 109.07(11) . . ?
C27 C24 C26 110.03(14) . . ?
C17 C20 C22 107.77(11) . . ?
C21 C20 C17 111.23(11) . . ?
C21 C20 C22 107.82(14) . . ?
C23 C20 C17 112.03(12) . . ?
C23 C20 C21 108.25(13) . . ?
C23 C20 C22 109.66(13) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.71(12) . . ?
C7 C6 H6 120.1 . . ?
C9 C8 H8 121.3 . . ?
C9 C8 C7 117.43(12) . . ?
C7 C8 H8 121.3 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.64(12) . . ?
C31 C30 H30 119.7 . . ?
C6 C7 C8 121.18(12) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C32 C31 C30 118.35(12) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Cl35 C5 C6 C7 175.26(10) . . . . ?
Cl34 C32 C31 C30 177.86(11) . . . . ?
N1 C9 C8 C7 -175.70(12) . . . . ?
C18 C10 C14 C15 -4.56(17) . . . . ?
C18 C10 C3 C4 79.16(12) . . . . ?
C18 C10 C3 C13 -148.61(10) . . . . ?
C18 C10 C3 C2 -31.38(12) . . . . ?
C18 C17 C16 O19 172.36(14) . . . . ?
C18 C17 C16 C15 -7.82(17) . . . . ?
C18 C17 C20 C21 7.35(18) . . . . ?
C18 C17 C20 C22 -110.63(15) . . . . ?
C18 C17 C20 C23 128.66(14) . . . . ?
C28 C11 C10 C18 -84.88(12) . . . . ?
C28 C11 C10 C14 40.40(12) . . . . ?
C28 C11 C10 C3 155.84(9) . . . . ?
C28 C11 C12 C13 -141.23(11) . . . . ?
C28 C29 C30 C31 1.0(2) . . . . ?
C28 C33 C32 Cl34 -176.09(9) . . . . ?
C28 C33 C32 C31 1.7(2) . . . . ?
C11 C28 C29 C30 -173.56(12) . . . . ?
C11 C28 C33 C32 172.10(11) . . . . ?
C11 C10 C14 C15 -129.16(12) . . . . ?
C11 C10 C3 C4 -161.72(9) . . . . ?
C11 C10 C3 C13 -29.49(10) . . . . ?
C11 C10 C3 C2 87.75(10) . . . . ?
C10 C18 C17 C16 -4.33(18) . . . . ?
C10 C18 C17 C20 172.87(11) . . . . ?
C10 C11 C12 C13 -18.92(13) . . . . ?
C10 C14 C15 C16 -6.68(18) . . . . ?
C10 C14 C15 C24 173.64(11) . . . . ?
C10 C3 C2 O36 -69.59(14) . . . . ?
C10 C3 C2 N1 106.45(10) . . . . ?
C14 C10 C3 C4 -47.00(12) . . . . ?
C14 C10 C3 C13 85.23(11) . . . . ?
C14 C10 C3 C2 -157.53(9) . . . . ?
C14 C15 C16 O19 -167.04(14) . . . . ?
C14 C15 C16 C17 13.15(17) . . . . ?
C14 C15 C24 C25 -4.64(17) . . . . ?
C14 C15 C24 C26 114.87(14) . . . . ?
C14 C15 C24 C27 -123.89(15) . . . . ?
C4 C3 C2 O36 170.64(12) . . . . ?
C4 C3 C2 N1 -13.32(12) . . . . ?
C4 C5 C6 C7 -1.67(19) . . . . ?
C4 C9 C8 C7 0.9(2) . . . . ?
C13 C3 C2 O36 40.44(16) . . . . ?
C13 C3 C2 N1 -143.52(10) . . . . ?
C12 C11 C10 C18 148.21(9) . . . . ?
C12 C11 C10 C14 -86.51(10) . . . . ?
C12 C11 C10 C3 28.93(10) . . . . ?
C12 C13 C3 C10 20.21(13) . . . . ?
C12 C13 C3 C4 148.50(11) . . . . ?
C12 C13 C3 C2 -92.38(12) . . . . ?
C17 C18 C10 C11 133.42(12) . . . . ?
C17 C18 C10 C14 10.49(16) . . . . ?
C17 C18 C10 C3 -113.89(13) . . . . ?
C29 C28 C11 C10 80.26(13) . . . . ?
C29 C28 C11 C12 -161.91(11) . . . . ?
C29 C28 C33 C32 -2.13(18) . . . . ?
C29 C30 C31 C32 -1.4(2) . . . . ?
C33 C28 C11 C10 -93.96(13) . . . . ?
C33 C28 C11 C12 23.87(16) . . . . ?
C33 C28 C29 C30 0.80(19) . . . . ?
C33 C32 C31 C30 0.0(2) . . . . ?
C3 C10 C14 C15 121.05(12) . . . . ?
C3 C4 C5 Cl35 5.64(19) . . . . ?
C3 C4 C5 C6 -177.54(12) . . . . ?
C3 C4 C9 N1 -5.58(13) . . . . ?
C3 C4 C9 C8 177.30(11) . . . . ?
C3 C13 C12 C11 -1.16(15) . . . . ?
C2 N1 C9 C4 -3.69(14) . . . . ?
C2 N1 C9 C8 173.28(12) . . . . ?
C5 C4 C3 C10 80.10(16) . . . . ?
C5 C4 C3 C13 -42.20(19) . . . . ?
C5 C4 C3 C2 -166.60(13) . . . . ?
C5 C4 C9 N1 172.65(10) . . . . ?
C5 C4 C9 C8 -4.47(18) . . . . ?
C5 C6 C7 C8 -2.1(2) . . . . ?
C9 N1 C2 O36 -172.86(12) . . . . ?
C9 N1 C2 C3 11.02(13) . . . . ?
C9 C4 C3 C10 -102.08(11) . . . . ?
C9 C4 C3 C13 135.62(11) . . . . ?
C9 C4 C3 C2 11.22(12) . . . . ?
C9 C4 C5 Cl35 -172.03(9) . . . . ?
C9 C4 C5 C6 4.79(18) . . . . ?
C9 C8 C7 C6 2.5(2) . . . . ?
C16 C17 C20 C21 -175.46(13) . . . . ?
C16 C17 C20 C22 66.56(15) . . . . ?
C16 C17 C20 C23 -54.16(17) . . . . ?
C16 C15 C24 C25 175.67(12) . . . . ?
C16 C15 C24 C26 -64.82(15) . . . . ?
C16 C15 C24 C27 56.42(16) . . . . ?
C24 C15 C16 O19 12.66(19) . . . . ?
C24 C15 C16 C17 -167.15(10) . . . . ?
C20 C17 C16 O19 -4.92(19) . . . . ?
C20 C17 C16 C15 174.89(11) . . . . ?
C37 N1 C2 O36 -0.5(2) . . . . ?
C37 N1 C2 C3 -176.63(11) . . . . ?
C37 N1 C9 C4 -175.92(12) . . . . ?
C37 N1 C9 C8 1.1(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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.764
