# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_req-001_autored
_database_code_depnum_ccdc_archive 'CCDC 2515012'
loop_
_audit_author_name
_audit_author_address
'Tomohiko Shirai'
;TOHO University
Japan
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C17 H23 N O'
_chemical_formula_sum            'C18 H25 Cl2 N O'
_chemical_formula_weight         342.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.1647(3)
_cell_length_b                   9.6045(2)
_cell_length_c                   15.8224(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.961(3)
_cell_angle_gamma                90
_cell_volume                     1828.18(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10427
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.2060
_cell_measurement_theta_min      3.0050
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18745
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.202
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 178.00   0.50    0.32    --  107.14  19.00 150.00  166
  2  ω     25.00 119.00   0.50    0.08    --   47.43  77.00 150.00  188
  3  ω     25.00 119.00   0.50    0.08    --   47.43  77.00  90.00  188
  4  ω     35.00 120.00   0.50    0.08    --   47.43  38.00  60.00  170
  5  ω     33.00  66.00   0.50    0.08    --   47.43  57.00-120.00   66
  6  ω     35.00  69.00   0.50    0.32    --  107.14 -57.00-120.00   68
  7  ω     35.00  69.00   0.50    0.32    --  107.14 -57.00 -90.00   68
  8  ω     35.00  69.00   0.50    0.32    --  107.14 -57.00  30.00   68
  9  ω     35.00  69.00   0.50    0.32    --  107.14 -57.00  60.00   68
 10  ω     12.00  87.00   0.50    0.08    --   47.43-115.00  55.00  150
 11  ω     37.00 106.00   0.50    0.32    --  107.14 -99.00 -90.00  138
 12  ω     39.00 109.00   0.50    0.32    --  107.14-115.00  55.00  140
 13  ω     39.00 108.00   0.50    0.32    --  107.14-111.00 145.00  138
 14  ω    -27.00  30.00   0.50    0.08    --   47.43 -19.00 120.00  114
 15  ω   -119.00 -25.00   0.50    0.08    --  -47.43 -77.00 -60.00  188
 16  ω    -27.00  31.00   0.50    0.08    --   47.43 -20.00-111.00  116
 17  ω     49.00 119.00   0.50    0.08    --   47.43 175.00 -75.00  140
 18  ω    -40.00  26.00   0.50    0.08    --  -47.43  38.00-180.00  132
 19  ω    -62.00 -32.00   0.50    0.32    -- -104.50  57.00-120.00   60
 20  ω   -174.00 -92.00   0.50    0.32    -- -104.50 -19.00 -30.00  164
 21  ω   -174.00 -91.00   0.50    0.32    -- -104.50 -20.00-111.00  166
 22  ω   -174.00 -92.00   0.50    0.32    -- -104.50 -19.00-150.00  164
 23  ω   -174.00 -82.00   0.50    0.32    -- -104.50 -77.00  60.00  184
 24  ω   -174.00 -91.00   0.50    0.32    -- -104.50 -38.00  90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1024322000
_diffrn_orient_matrix_UB_12      0.0364696000
_diffrn_orient_matrix_UB_13      0.0195071000
_diffrn_orient_matrix_UB_21      -0.0756042000
_diffrn_orient_matrix_UB_22      -0.0201116000
_diffrn_orient_matrix_UB_23      -0.1031930000
_diffrn_orient_matrix_UB_31      -0.0142724000
_diffrn_orient_matrix_UB_32      -0.1548253000
_diffrn_orient_matrix_UB_33      0.0180481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.778
_reflns_Friedel_fraction_max     0.775
_reflns_number_gt                5257
_reflns_number_total             5954
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.051
_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)+(0.0539P)²+0.0179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00O), C00L(H00L), C00S(H00W), C00U(H00X), C017(H017)
2.b Secondary CH2 refined with riding coordinates:
 C00R(H00U,H00V), C00W(H00Y,H), C00X(H00G,H00I), C00Y(H00Z,HA), C00Z(H00J,
 H00K), C010(H01H,H01I), C012(H01D,H01E), C015(H01R,H01S), C016(H01P,H01Q),
 C018(H01F,H01G)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), C00E(H00M), C00N(H00N), C00P(H00T), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00K(H00P,H00R,H00S), C00V(H00D,H00E,H00F), C011(H01A,
 H01B,H01C), C013(H01J,H01K,H01L), C014(H01M,H01N,H01O)
;
_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
Cl2 Cl 0.70331(8) 0.40489(13) 0.63212(8) 0.0562(3) Uani 1 1 d . . . . .
Cl3 Cl 0.91546(10) 0.28331(14) 0.75325(8) 0.0633(3) Uani 1 1 d . . . . .
Cl Cl 0.45336(12) 0.63018(14) 0.27634(8) 0.0688(4) Uani 1 1 d . . . . .
Cl1 Cl 0.23270(11) 0.56208(16) 0.13845(10) 0.0769(4) Uani 1 1 d . . . . .
O005 O 0.46304(19) 0.4544(3) 0.01741(16) 0.0325(5) Uani 1 1 d . . . . .
O006 O 0.95688(19) 0.4632(3) 0.51132(17) 0.0342(6) Uani 1 1 d . . . . .
N007 N 1.0026(2) 0.6900(3) 0.54215(18) 0.0283(6) Uani 1 1 d . . . . .
H007 H 1.018093 0.768208 0.520937 0.034 Uiso 1 1 calc R U . . .
N008 N 0.5055(2) 0.2267(3) 0.04476(18) 0.0280(6) Uani 1 1 d . . . . .
H008 H 0.519843 0.149270 0.021914 0.034 Uiso 1 1 calc R U . . .
C009 C 1.0129(2) 0.6867(4) 0.6358(2) 0.0279(7) Uani 1 1 d . . . . .
C00A C 0.9705(2) 0.5799(4) 0.4851(2) 0.0298(8) Uani 1 1 d . . . . .
C00B C 0.4761(2) 0.3396(4) -0.0105(2) 0.0291(8) Uani 1 1 d . . . . .
C00C C 1.0982(2) 0.6101(4) 0.7027(2) 0.0317(7) Uani 1 1 d . . . . .
C00D C 0.9361(2) 0.7659(4) 0.6564(2) 0.0283(7) Uani 1 1 d . . . . .
C00E C 1.0314(3) 0.6899(4) 0.8147(2) 0.0377(8) Uani 1 1 d . . . . .
H00M H 1.036763 0.690651 0.876395 0.045 Uiso 1 1 calc R U . . .
C00F C 0.6013(3) 0.2972(4) 0.2065(2) 0.0310(7) Uani 1 1 d . . . . .
C00G C 0.5151(2) 0.2244(4) 0.1379(2) 0.0274(7) Uani 1 1 d . . . . .
C00H C 0.2472(3) 0.1950(4) 0.0267(2) 0.0366(8) Uani 1 1 d . . . . .
H00H H 0.276468 0.290757 0.025623 0.044 Uiso 1 1 calc R U . . .
C00I C 0.4582(3) 0.3125(4) -0.1094(2) 0.0411(9) Uani 1 1 d . . . . .
H00A H 0.389514 0.259101 -0.140379 0.062 Uiso 1 1 calc R U . . .
H00B H 0.521132 0.259351 -0.110584 0.062 Uiso 1 1 calc R U . . .
H00C H 0.452265 0.401354 -0.141476 0.062 Uiso 1 1 calc R U . . .
C00J C 0.8416(3) 0.8413(4) 0.5799(2) 0.0295(7) Uani 1 1 d . . . . .
H00O H 0.873503 0.899287 0.544104 0.035 Uiso 1 1 calc R U . . .
C00K C 1.1805(3) 0.5291(4) 0.6786(3) 0.0396(9) Uani 1 1 d . . . . .
H00P H 1.161621 0.429899 0.674139 0.059 Uiso 1 1 calc R U . . .
H00R H 1.255409 0.542913 0.726777 0.059 Uiso 1 1 calc R U . . .
H00S H 1.178147 0.561693 0.619128 0.059 Uiso 1 1 calc R U . . .
C00L C 0.3380(3) 0.0833(4) 0.0763(2) 0.0320(8) Uani 1 1 d . . . . .
H00L H 0.365288 0.044025 0.030794 0.038 Uiso 1 1 calc R U . . .
C00M C 0.4355(3) 0.1471(4) 0.1561(2) 0.0309(7) Uani 1 1 d . . . . .
C00N C 0.4474(3) 0.1429(4) 0.2476(2) 0.0359(8) Uani 1 1 d . . . . .
H00N H 0.396739 0.089671 0.263321 0.043 Uiso 1 1 calc R U . . .
C00O C 1.1061(3) 0.6112(4) 0.7939(2) 0.0378(8) Uani 1 1 d . . . . .
C00P C 0.9488(3) 0.7677(4) 0.7480(2) 0.0347(8) Uani 1 1 d . . . . .
H00T H 0.900291 0.822852 0.765153 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.5327(3) 0.2157(4) 0.3166(2) 0.0389(9) Uani 1 1 d . . . . .
H00Q H 0.538653 0.211184 0.378435 0.047 Uiso 1 1 calc R U . . .
C00R C 0.7541(3) 0.7375(4) 0.5113(2) 0.0341(8) Uani 1 1 d . . . . .
H00U H 0.752500 0.744723 0.448393 0.041 Uiso 1 1 calc R U . . .
H00V H 0.771051 0.640185 0.533113 0.041 Uiso 1 1 calc R U . . .
C00S C 0.7679(3) 0.9342(4) 0.6107(2) 0.0351(8) Uani 1 1 d . . . . .
H00W H 0.808476 0.985311 0.670025 0.042 Uiso 1 1 calc R U . . .
C00T C 0.6080(3) 0.2933(4) 0.2976(2) 0.0358(8) Uani 1 1 d . . . . .
C00U C 0.6436(3) 0.7850(5) 0.5124(3) 0.0432(9) Uani 1 1 d . . . . .
H00X H 0.583421 0.713235 0.491350 0.052 Uiso 1 1 calc R U . . .
C00V C 0.6851(3) 0.3788(4) 0.1848(3) 0.0399(9) Uani 1 1 d . . . . .
H00D H 0.678334 0.355197 0.122484 0.060 Uiso 1 1 calc R U . . .
H00E H 0.760155 0.355867 0.229878 0.060 Uiso 1 1 calc R U . . .
H00F H 0.671603 0.478627 0.187960 0.060 Uiso 1 1 calc R U . . .
C00W C 0.6123(3) 0.9252(5) 0.4602(3) 0.0480(10) Uani 1 1 d . . . . .
H00Y H 0.535244 0.952536 0.448407 0.058 Uiso 1 1 calc R U . . .
H H 0.620312 0.920736 0.400700 0.058 Uiso 1 1 calc R U . . .
C00X C 0.1726(3) 0.1823(5) 0.0789(3) 0.0566(12) Uani 1 1 d . . . . .
H00G H 0.212018 0.204073 0.145577 0.068 Uiso 1 1 calc R U . . .
H00I H 0.104163 0.239062 0.051186 0.068 Uiso 1 1 calc R U . . .
C00Y C 0.6979(3) 1.0271(4) 0.5286(3) 0.0431(9) Uani 1 1 d . . . . .
H00Z H 0.744719 1.070369 0.500133 0.052 Uiso 1 1 calc R U . . .
HA H 0.660065 1.101382 0.548210 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.2693(3) -0.0309(5) 0.1002(3) 0.0506(10) Uani 1 1 d . . . . .
H00J H 0.272126 -0.120664 0.070504 0.061 Uiso 1 1 calc R U . . .
H00K H 0.297193 -0.044817 0.167870 0.061 Uiso 1 1 calc R U . . .
C010 C 0.6797(3) 0.8317(4) 0.6126(3) 0.0427(9) Uani 1 1 d . . . . .
H01H H 0.711750 0.754952 0.657373 0.051 Uiso 1 1 calc R U . . .
H01I H 0.619227 0.878021 0.623959 0.051 Uiso 1 1 calc R U . . .
C011 C 0.6978(3) 0.3728(5) 0.3743(3) 0.0513(11) Uani 1 1 d . . . . .
H01A H 0.770718 0.334751 0.383971 0.077 Uiso 1 1 calc R U . . .
H01B H 0.686217 0.363915 0.431502 0.077 Uiso 1 1 calc R U . . .
H01C H 0.694506 0.471309 0.357228 0.077 Uiso 1 1 calc R U . . .
C012 C 0.1714(3) 0.1372(5) -0.0682(3) 0.0553(11) Uani 1 1 d . . . . .
H01D H 0.215403 0.097949 -0.100518 0.066 Uiso 1 1 calc R U . . .
H01E H 0.121387 0.210353 -0.107338 0.066 Uiso 1 1 calc R U . . .
C013 C 0.9500(3) 0.6086(5) 0.3860(2) 0.0430(9) Uani 1 1 d . . . . .
H01J H 0.993883 0.543917 0.366453 0.064 Uiso 1 1 calc R U . . .
H01K H 0.971939 0.704489 0.380279 0.064 Uiso 1 1 calc R U . . .
H01L H 0.870865 0.596163 0.346695 0.064 Uiso 1 1 calc R U . . .
C014 C 1.1959(3) 0.5288(5) 0.8687(3) 0.0519(11) Uani 1 1 d . . . . .
H01M H 1.192209 0.431269 0.849514 0.078 Uiso 1 1 calc R U . . .
H01N H 1.184727 0.534486 0.926182 0.078 Uiso 1 1 calc R U . . .
H01O H 1.268845 0.567347 0.878831 0.078 Uiso 1 1 calc R U . . .
C015 C 0.3737(4) 0.5154(5) 0.1871(3) 0.0522(11) Uani 1 1 d . . . . .
H01R H 0.402628 0.515799 0.138316 0.063 Uiso 1 1 calc R U . . .
H01S H 0.381301 0.419635 0.212170 0.063 Uiso 1 1 calc R U . . .
C016 C 0.8484(3) 0.4113(5) 0.6709(3) 0.0531(11) Uani 1 1 d . . . . .
H01P H 0.868414 0.399360 0.617430 0.064 Uiso 1 1 calc R U . . .
H01Q H 0.875030 0.504092 0.698147 0.064 Uiso 1 1 calc R U . . .
C017 C 0.1510(4) 0.0288(5) 0.0607(4) 0.0636(13) Uani 1 1 d . . . . .
H017 H 0.100917 -0.012624 0.087575 0.076 Uiso 1 1 calc R U . . .
C018 C 0.1053(4) 0.0229(6) -0.0446(4) 0.0713(15) Uani 1 1 d . . . . .
H01F H 0.024632 0.042904 -0.072920 0.086 Uiso 1 1 calc R U . . .
H01G H 0.118724 -0.069477 -0.065990 0.086 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
Cl2 C016 1.754(4) . ?
Cl3 C016 1.747(5) . ?
Cl C015 1.762(5) . ?
Cl1 C015 1.755(5) . ?
O005 C00B 1.226(5) . ?
O006 C00A 1.234(4) . ?
N007 H007 0.8800 . ?
N007 C009 1.433(4) . ?
N007 C00A 1.342(5) . ?
N008 H008 0.8800 . ?
N008 C00B 1.347(5) . ?
N008 C00G 1.427(4) . ?
C009 C00C 1.399(5) . ?
C009 C00D 1.405(5) . ?
C00A C013 1.504(5) . ?
C00B C00I 1.507(5) . ?
C00C C00K 1.504(5) . ?
C00C C00O 1.404(5) . ?
C00D C00J 1.521(4) . ?
C00D C00P 1.391(5) . ?
C00E H00M 0.9500 . ?
C00E C00O 1.382(6) . ?
C00E C00P 1.386(5) . ?
C00F C00G 1.398(5) . ?
C00F C00T 1.410(5) . ?
C00F C00V 1.502(5) . ?
C00G C00M 1.407(5) . ?
C00H H00H 1.0000 . ?
C00H C00L 1.560(5) . ?
C00H C00X 1.524(6) . ?
C00H C012 1.529(5) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00J H00O 1.0000 . ?
C00J C00R 1.576(5) . ?
C00J C00S 1.537(5) . ?
C00K H00P 0.9800 . ?
C00K H00R 0.9800 . ?
C00K H00S 0.9800 . ?
C00L H00L 1.0000 . ?
C00L C00M 1.516(4) . ?
C00L C00Z 1.562(5) . ?
C00M C00N 1.393(5) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.395(5) . ?
C00O C014 1.512(5) . ?
C00P H00T 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.368(6) . ?
C00R H00U 0.9900 . ?
C00R H00V 0.9900 . ?
C00R C00U 1.530(5) . ?
C00S H00W 1.0000 . ?
C00S C00Y 1.537(5) . ?
C00S C010 1.532(5) . ?
C00T C011 1.512(5) . ?
C00U H00X 1.0000 . ?
C00U C00W 1.545(6) . ?
C00U C010 1.526(5) . ?
C00V H00D 0.9800 . ?
C00V H00E 0.9800 . ?
C00V H00F 0.9800 . ?
C00W H00Y 0.9900 . ?
C00W H 0.9900 . ?
C00W C00Y 1.551(6) . ?
C00X H00G 0.9900 . ?
C00X H00I 0.9900 . ?
C00X C017 1.507(7) . ?
C00Y H00Z 0.9900 . ?
C00Y HA 0.9900 . ?
C00Z H00J 0.9900 . ?
C00Z H00K 0.9900 . ?
C00Z C017 1.535(7) . ?
C010 H01H 0.9900 . ?
C010 H01I 0.9900 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C012 C018 1.538(7) . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C014 H01O 0.9800 . ?
C015 H01R 0.9900 . ?
C015 H01S 0.9900 . ?
C016 H01P 0.9900 . ?
C016 H01Q 0.9900 . ?
C017 H017 1.0000 . ?
C017 C018 1.527(8) . ?
C018 H01F 0.9900 . ?
C018 H01G 0.9900 . ?

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
C009 N007 H007 118.3 . . ?
C00A N007 H007 118.3 . . ?
C00A N007 C009 123.4(3) . . ?
C00B N008 H008 117.8 . . ?
C00B N008 C00G 124.3(3) . . ?
C00G N008 H008 117.8 . . ?
C00C C009 N007 120.3(3) . . ?
C00C C009 C00D 122.8(3) . . ?
C00D C009 N007 116.9(3) . . ?
O006 C00A N007 122.6(3) . . ?
O006 C00A C013 121.9(3) . . ?
N007 C00A C013 115.5(3) . . ?
O005 C00B N008 122.4(3) . . ?
O005 C00B C00I 122.9(3) . . ?
N008 C00B C00I 114.6(3) . . ?
C009 C00C C00K 121.3(3) . . ?
C009 C00C C00O 118.4(3) . . ?
C00O C00C C00K 120.3(3) . . ?
C009 C00D C00J 120.4(3) . . ?
C00P C00D C009 117.1(3) . . ?
C00P C00D C00J 122.5(3) . . ?
C00O C00E H00M 119.1 . . ?
C00O C00E C00P 121.9(3) . . ?
C00P C00E H00M 119.1 . . ?
C00G C00F C00T 118.3(3) . . ?
C00G C00F C00V 121.6(3) . . ?
C00T C00F C00V 120.1(3) . . ?
C00F C00G N008 119.8(3) . . ?
C00F C00G C00M 122.9(3) . . ?
C00M C00G N008 117.3(3) . . ?
C00L C00H H00H 114.8 . . ?
C00X C00H H00H 114.8 . . ?
C00X C00H C00L 101.7(3) . . ?
C00X C00H C012 101.3(3) . . ?
C012 C00H H00H 114.8 . . ?
C012 C00H C00L 107.8(3) . . ?
C00B C00I H00A 109.5 . . ?
C00B C00I H00B 109.5 . . ?
C00B C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00D C00J H00O 108.7 . . ?
C00D C00J C00R 112.3(3) . . ?
C00D C00J C00S 116.2(3) . . ?
C00R C00J H00O 108.7 . . ?
C00S C00J H00O 108.7 . . ?
C00S C00J C00R 101.9(3) . . ?
C00C C00K H00P 109.5 . . ?
C00C C00K H00R 109.5 . . ?
C00C C00K H00S 109.5 . . ?
H00P C00K H00R 109.5 . . ?
H00P C00K H00S 109.5 . . ?
H00R C00K H00S 109.5 . . ?
C00H C00L H00L 108.8 . . ?
C00H C00L C00Z 101.8(3) . . ?
C00M C00L C00H 110.9(3) . . ?
C00M C00L H00L 108.8 . . ?
C00M C00L C00Z 117.4(3) . . ?
C00Z C00L H00L 108.8 . . ?
C00G C00M C00L 119.5(3) . . ?
C00N C00M C00G 116.7(3) . . ?
C00N C00M C00L 123.6(3) . . ?
C00M C00N H00N 119.5 . . ?
C00M C00N C00Q 121.0(3) . . ?
C00Q C00N H00N 119.5 . . ?
C00C C00O C014 120.6(4) . . ?
C00E C00O C00C 119.1(3) . . ?
C00E C00O C014 120.4(3) . . ?
C00D C00P H00T 119.6 . . ?
C00E C00P C00D 120.7(3) . . ?
C00E C00P H00T 119.6 . . ?
C00N C00Q H00Q 119.1 . . ?
C00T C00Q C00N 121.8(3) . . ?
C00T C00Q H00Q 119.1 . . ?
C00J C00R H00U 111.0 . . ?
C00J C00R H00V 111.0 . . ?
H00U C00R H00V 109.0 . . ?
C00U C00R C00J 103.7(3) . . ?
C00U C00R H00U 111.0 . . ?
C00U C00R H00V 111.0 . . ?
C00J C00S H00W 114.7 . . ?
C00Y C00S C00J 107.9(3) . . ?
C00Y C00S H00W 114.7 . . ?
C010 C00S C00J 102.4(3) . . ?
C010 C00S H00W 114.7 . . ?
C010 C00S C00Y 101.0(3) . . ?
C00F C00T C011 120.8(4) . . ?
C00Q C00T C00F 119.3(3) . . ?
C00Q C00T C011 119.9(3) . . ?
C00R C00U H00X 114.8 . . ?
C00R C00U C00W 107.6(3) . . ?
C00W C00U H00X 114.8 . . ?
C010 C00U C00R 101.7(3) . . ?
C010 C00U H00X 114.8 . . ?
C010 C00U C00W 101.7(3) . . ?
C00F C00V H00D 109.5 . . ?
C00F C00V H00E 109.5 . . ?
C00F C00V H00F 109.5 . . ?
H00D C00V H00E 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
C00U C00W H00Y 111.3 . . ?
C00U C00W H 111.3 . . ?
C00U C00W C00Y 102.5(3) . . ?
H00Y C00W H 109.2 . . ?
C00Y C00W H00Y 111.3 . . ?
C00Y C00W H 111.3 . . ?
C00H C00X H00G 112.7 . . ?
C00H C00X H00I 112.7 . . ?
H00G C00X H00I 110.2 . . ?
C017 C00X C00H 95.0(4) . . ?
C017 C00X H00G 112.7 . . ?
C017 C00X H00I 112.7 . . ?
C00S C00Y C00W 103.9(3) . . ?
C00S C00Y H00Z 111.0 . . ?
C00S C00Y HA 111.0 . . ?
C00W C00Y H00Z 111.0 . . ?
C00W C00Y HA 111.0 . . ?
H00Z C00Y HA 109.0 . . ?
C00L C00Z H00J 111.1 . . ?
C00L C00Z H00K 111.1 . . ?
H00J C00Z H00K 109.0 . . ?
C017 C00Z C00L 103.4(4) . . ?
C017 C00Z H00J 111.1 . . ?
C017 C00Z H00K 111.1 . . ?
C00S C010 H01H 112.7 . . ?
C00S C010 H01I 112.7 . . ?
C00U C010 C00S 95.0(3) . . ?
C00U C010 H01H 112.7 . . ?
C00U C010 H01I 112.7 . . ?
H01H C010 H01I 110.2 . . ?
C00T C011 H01A 109.5 . . ?
C00T C011 H01B 109.5 . . ?
C00T C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00H C012 H01D 111.1 . . ?
C00H C012 H01E 111.1 . . ?
C00H C012 C018 103.3(4) . . ?
H01D C012 H01E 109.1 . . ?
C018 C012 H01D 111.1 . . ?
C018 C012 H01E 111.1 . . ?
C00A C013 H01J 109.5 . . ?
C00A C013 H01K 109.5 . . ?
C00A C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00O C014 H01M 109.5 . . ?
C00O C014 H01N 109.5 . . ?
C00O C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
Cl C015 H01R 109.3 . . ?
Cl C015 H01S 109.3 . . ?
Cl1 C015 Cl 111.8(3) . . ?
Cl1 C015 H01R 109.3 . . ?
Cl1 C015 H01S 109.3 . . ?
H01R C015 H01S 107.9 . . ?
Cl2 C016 H01P 109.1 . . ?
Cl2 C016 H01Q 109.1 . . ?
Cl3 C016 Cl2 112.6(2) . . ?
Cl3 C016 H01P 109.1 . . ?
Cl3 C016 H01Q 109.1 . . ?
H01P C016 H01Q 107.8 . . ?
C00X C017 C00Z 101.9(4) . . ?
C00X C017 H017 114.5 . . ?
C00X C017 C018 101.8(4) . . ?
C00Z C017 H017 114.5 . . ?
C018 C017 C00Z 108.3(4) . . ?
C018 C017 H017 114.5 . . ?
C012 C018 H01F 111.1 . . ?
C012 C018 H01G 111.1 . . ?
C017 C018 C012 103.1(3) . . ?
C017 C018 H01F 111.1 . . ?
C017 C018 H01G 111.1 . . ?
H01F C018 H01G 109.1 . . ?

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
N007 C009 C00C C00K -0.4(5) . . . . ?
N007 C009 C00C C00O 179.2(3) . . . . ?
N007 C009 C00D C00J 4.7(5) . . . . ?
N007 C009 C00D C00P -177.3(3) . . . . ?
N008 C00G C00M C00L -6.2(5) . . . . ?
N008 C00G C00M C00N 178.4(3) . . . . ?
C009 N007 C00A O006 -6.7(5) . . . . ?
C009 N007 C00A C013 172.2(3) . . . . ?
C009 C00C C00O C00E -1.5(5) . . . . ?
C009 C00C C00O C014 179.2(3) . . . . ?
C009 C00D C00J C00R 67.9(4) . . . . ?
C009 C00D C00J C00S -175.3(3) . . . . ?
C009 C00D C00P C00E -2.4(5) . . . . ?
C00A N007 C009 C00C 70.1(4) . . . . ?
C00A N007 C009 C00D -111.6(4) . . . . ?
C00B N008 C00G C00F -69.6(4) . . . . ?
C00B N008 C00G C00M 110.4(4) . . . . ?
C00C C009 C00D C00J -177.0(3) . . . . ?
C00C C009 C00D C00P 1.0(5) . . . . ?
C00D C009 C00C C00K -178.6(3) . . . . ?
C00D C009 C00C C00O 1.0(5) . . . . ?
C00D C00J C00R C00U 125.1(3) . . . . ?
C00D C00J C00S C00Y 166.2(3) . . . . ?
C00D C00J C00S C010 -87.7(3) . . . . ?
C00F C00G C00M C00L 173.8(3) . . . . ?
C00F C00G C00M C00N -1.5(5) . . . . ?
C00G N008 C00B O005 5.8(5) . . . . ?
C00G N008 C00B C00I -173.0(3) . . . . ?
C00G C00F C00T C00Q 2.0(5) . . . . ?
C00G C00F C00T C011 -178.5(3) . . . . ?
C00G C00M C00N C00Q 1.8(5) . . . . ?
C00H C00L C00M C00G -78.7(4) . . . . ?
C00H C00L C00M C00N 96.3(4) . . . . ?
C00H C00L C00Z C017 0.7(4) . . . . ?
C00H C00X C017 C00Z 56.4(4) . . . . ?
C00H C00X C017 C018 -55.4(4) . . . . ?
C00H C012 C018 C017 0.1(5) . . . . ?
C00J C00D C00P C00E 175.5(3) . . . . ?
C00J C00R C00U C00W 71.6(3) . . . . ?
C00J C00R C00U C010 -34.8(4) . . . . ?
C00J C00S C00Y C00W 71.8(3) . . . . ?
C00J C00S C010 C00U -55.7(3) . . . . ?
C00K C00C C00O C00E 178.1(3) . . . . ?
C00K C00C C00O C014 -1.2(5) . . . . ?
C00L C00H C00X C017 -55.8(4) . . . . ?
C00L C00H C012 C018 71.8(4) . . . . ?
C00L C00M C00N C00Q -173.3(3) . . . . ?
C00L C00Z C017 C00X -35.9(5) . . . . ?
C00L C00Z C017 C018 71.0(4) . . . . ?
C00M C00L C00Z C017 121.9(4) . . . . ?
C00M C00N C00Q C00T -0.3(6) . . . . ?
C00N C00Q C00T C00F -1.7(5) . . . . ?
C00N C00Q C00T C011 178.8(4) . . . . ?
C00O C00E C00P C00D 2.0(6) . . . . ?
C00P C00D C00J C00R -109.9(4) . . . . ?
C00P C00D C00J C00S 6.8(5) . . . . ?
C00P C00E C00O C00C 0.1(5) . . . . ?
C00P C00E C00O C014 179.3(4) . . . . ?
C00R C00J C00S C00Y -71.3(3) . . . . ?
C00R C00J C00S C010 34.7(3) . . . . ?
C00R C00U C00W C00Y -71.6(4) . . . . ?
C00R C00U C010 C00S 55.2(3) . . . . ?
C00S C00J C00R C00U 0.0(3) . . . . ?
C00T C00F C00G N008 179.7(3) . . . . ?
C00T C00F C00G C00M -0.3(5) . . . . ?
C00U C00W C00Y C00S 0.3(4) . . . . ?
C00V C00F C00G N008 0.0(5) . . . . ?
C00V C00F C00G C00M 180.0(3) . . . . ?
C00V C00F C00T C00Q -178.4(3) . . . . ?
C00V C00F C00T C011 1.1(5) . . . . ?
C00W C00U C010 C00S -55.8(3) . . . . ?
C00X C00H C00L C00M -91.4(4) . . . . ?
C00X C00H C00L C00Z 34.2(4) . . . . ?
C00X C00H C012 C018 -34.6(5) . . . . ?
C00X C017 C018 C012 35.0(5) . . . . ?
C00Y C00S C010 C00U 55.7(3) . . . . ?
C00Z C00L C00M C00G 164.9(3) . . . . ?
C00Z C00L C00M C00N -20.0(5) . . . . ?
C00Z C017 C018 C012 -71.9(5) . . . . ?
C010 C00S C00Y C00W -35.2(4) . . . . ?
C010 C00U C00W C00Y 34.8(4) . . . . ?
C012 C00H C00L C00M 162.5(3) . . . . ?
C012 C00H C00L C00Z -71.8(4) . . . . ?
C012 C00H C00X C017 55.2(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 3.966
_oxdiff_exptl_absorpt_empirical_full_min 0.289
