# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2406207'
loop_
_audit_author_name
_audit_author_address
'Aidan P. McKay'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
'2,2,2-trichloro-N-(15-methylene-7-azadispiro[5.1.58.26]pentadecan-14-yl) acetamide-7-N-oxyl'
_chemical_formula_moiety         'C17 H24 Cl3 N2 O2'
_chemical_formula_sum            'C17 H24 Cl3 N2 O2'
_chemical_formula_weight         394.73
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_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                   12.68805(19)
_cell_length_b                   14.41773(19)
_cell_length_c                   10.39362(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.5135(15)
_cell_angle_gamma                90
_cell_volume                     1856.17(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11346
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.1850
_cell_measurement_theta_min      3.5400
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
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    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.373
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_temperature      100
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  89.00   0.50    0.50    --    0.00   9.00-180.00  196
  2  ω    -84.00  31.00   0.50    0.50    --    5.00  28.00 -30.00  230
  3  ω   -171.00 -88.00   0.50    2.50    --  -96.50  55.00  36.74  166
  4  ω   -174.00 -21.00   0.50    2.50    --  -96.50  46.00 -60.00  306
  5  ω    -58.00  -8.00   0.50    2.50    --  -96.50  55.00 125.14  100
  6  ω    -59.00 -33.00   0.50    2.50    --  -96.50  55.00  36.74   52
  7  ω    -74.00 -46.00   0.50    2.50    --  -96.50   0.00 -90.00   56
  8  ω   -139.00 -77.00   0.50    2.50    --  -96.50   0.00 -90.00  124
  9  ω   -185.00 -26.00   0.50    2.50    --  -96.50  55.00 -42.68  318
 10  ω   -183.00-131.00   0.50    2.50    --  -96.50  55.00 125.14  104
 11  ω   -184.00  -8.00   0.50    2.50    --  -96.50  55.00-145.68  352
 12  ω   -179.00-145.00   0.50    2.50    --  -96.50  55.00-102.37   68
 13  ω   -167.00-142.00   0.50    2.50    --  -96.50  55.00  -3.12   50
 14  ω   -179.00-153.00   0.50    2.50    --  -96.50  55.00  88.63   52
 15  ω   -108.00 -56.00   0.50    2.50    --  -96.50  55.00  88.63  104
 16  ω   -183.00-157.00   0.50    2.50    --  -96.50  55.00 144.46   52
 17  ω   -147.00 -98.00   0.50    2.50    --  -96.50  55.00 144.46   98
 18  ω    -60.00 -31.00   0.50    2.50    --  -96.50  55.00 144.46   58
 19  ω   -185.00  -8.00   0.50    2.50    --  -96.50  55.00-169.47  354
;
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0541051000
_diffrn_orient_matrix_UB_12      0.0961675000
_diffrn_orient_matrix_UB_13      -0.0099493000
_diffrn_orient_matrix_UB_21      0.0583518000
_diffrn_orient_matrix_UB_22      0.0212260000
_diffrn_orient_matrix_UB_23      0.1429431000
_diffrn_orient_matrix_UB_31      0.0955931000
_diffrn_orient_matrix_UB_32      0.0414829000
_diffrn_orient_matrix_UB_33      -0.0501170000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3476
_reflns_number_total             3799
_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 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.080
_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)+(0.0640P)²+0.7920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
;
Hydrogen atom on N12 was located from Fₘₐₚ and refined subject to a distance
 restraint (0.98 Å).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N12-H12
 0.98 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
3.c X=CH2 refined with riding coordinates:
 C11(H11A,H11B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.01192(3) 0.80685(3) 0.40244(4) 0.02474(13) Uani 1 1 d . . . . .
Cl2 Cl 0.86218(4) 0.94274(3) 0.46244(4) 0.02759(14) Uani 1 1 d . . . . .
Cl3 Cl 1.02497(3) 0.86221(3) 0.67074(4) 0.02293(13) Uani 1 1 d . . . . .
O1 O 0.57250(12) 0.45571(9) 0.33095(14) 0.0313(3) Uani 1 1 d . . . . .
O13 O 0.83119(10) 0.75314(9) 0.64350(11) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.60710(12) 0.53924(10) 0.33799(14) 0.0206(3) Uani 1 1 d . . . . .
N12 N 0.80110(11) 0.72509(10) 0.42310(13) 0.0168(3) Uani 1 1 d D . . . .
H12 H 0.8214(18) 0.7394(15) 0.3448(18) 0.024(5) Uiso 1 1 d D . . . .
C2 C 0.53944(14) 0.61567(12) 0.26544(17) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.61122(14) 0.69896(12) 0.30794(17) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.70516(13) 0.66839(12) 0.41776(16) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.682513 0.675118 0.503650 0.021 Uiso 1 1 calc R U . . .
C5 C 0.72107(14) 0.56418(12) 0.39391(16) 0.0185(3) Uani 1 1 d . . . . .
C6 C 0.51651(16) 0.59293(14) 0.11688(17) 0.0266(4) Uani 1 1 d . . . . .
H6A H 0.584277 0.600069 0.085282 0.032 Uiso 1 1 calc R U . . .
H6B H 0.493987 0.527216 0.104403 0.032 Uiso 1 1 calc R U . . .
C7 C 0.42930(18) 0.65381(15) 0.0322(2) 0.0347(5) Uani 1 1 d . . . . .
H7A H 0.456485 0.718134 0.031532 0.042 Uiso 1 1 calc R U . . .
H7B H 0.413359 0.630593 -0.059620 0.042 Uiso 1 1 calc R U . . .
C8 C 0.32658(18) 0.65373(16) 0.0841(3) 0.0411(5) Uani 1 1 d . . . . .
H8A H 0.294416 0.590878 0.074492 0.049 Uiso 1 1 calc R U . . .
H8B H 0.273915 0.697192 0.031452 0.049 Uiso 1 1 calc R U . . .
C9 C 0.34907(17) 0.68247(17) 0.2289(2) 0.0387(5) Uani 1 1 d . . . . .
H9A H 0.281200 0.679968 0.261160 0.046 Uiso 1 1 calc R U . . .
H9B H 0.375879 0.747144 0.237686 0.046 Uiso 1 1 calc R U . . .
C10 C 0.43293(15) 0.61839(15) 0.3128(2) 0.0300(4) Uani 1 1 d . . . . .
H10A H 0.402946 0.554856 0.310169 0.036 Uiso 1 1 calc R U . . .
H10B H 0.447612 0.639825 0.405504 0.036 Uiso 1 1 calc R U . . .
C11 C 0.59843(15) 0.78503(13) 0.2628(2) 0.0271(4) Uani 1 1 d . . . . .
H11A H 0.537821 0.800495 0.195060 0.032 Uiso 1 1 calc R U . . .
H11B H 0.649846 0.831320 0.298250 0.032 Uiso 1 1 calc R U . . .
C13 C 0.85083(13) 0.76576(11) 0.53573(16) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.93623(13) 0.84023(12) 0.51869(16) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.76763(17) 0.51190(13) 0.52199(18) 0.0272(4) Uani 1 1 d . . . . .
H15A H 0.715092 0.515075 0.579742 0.033 Uiso 1 1 calc R U . . .
H15B H 0.834322 0.543716 0.568054 0.033 Uiso 1 1 calc R U . . .
C16 C 0.79406(19) 0.40978(14) 0.5023(2) 0.0344(5) Uani 1 1 d . . . . .
H16A H 0.833482 0.383752 0.587346 0.041 Uiso 1 1 calc R U . . .
H16B H 0.725893 0.374629 0.474562 0.041 Uiso 1 1 calc R U . . .
C17 C 0.86202(19) 0.39739(15) 0.3997(2) 0.0374(5) Uani 1 1 d . . . . .
H17A H 0.871420 0.330409 0.384474 0.045 Uiso 1 1 calc R U . . .
H17B H 0.934373 0.424772 0.432861 0.045 Uiso 1 1 calc R U . . .
C18 C 0.80847(18) 0.44394(13) 0.2701(2) 0.0292(4) Uani 1 1 d . . . . .
H18A H 0.738197 0.413832 0.233773 0.035 Uiso 1 1 calc R U . . .
H18B H 0.854771 0.436542 0.205419 0.035 Uiso 1 1 calc R U . . .
C19 C 0.79090(15) 0.54728(12) 0.29263(18) 0.0225(4) Uani 1 1 d . . . . .
H19A H 0.755658 0.576246 0.207852 0.027 Uiso 1 1 calc R U . . .
H19B H 0.861876 0.577610 0.323551 0.027 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 C14 1.7653(17) . ?
Cl2 C14 1.7807(18) . ?
Cl3 C14 1.7592(16) . ?
O1 N1 1.2785(19) . ?
O13 C13 1.213(2) . ?
N1 C2 1.496(2) . ?
N1 C5 1.481(2) . ?
N12 H12 0.929(16) . ?
N12 C4 1.457(2) . ?
N12 C13 1.339(2) . ?
C2 C3 1.514(2) . ?
C2 C6 1.543(2) . ?
C2 C10 1.536(3) . ?
C3 C4 1.526(2) . ?
C3 C11 1.324(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.543(2) . ?
C5 C15 1.532(2) . ?
C5 C19 1.535(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C13 C14 1.563(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.534(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 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
O1 N1 C2 120.82(14) . . ?
O1 N1 C5 123.03(14) . . ?
C5 N1 C2 115.07(13) . . ?
C4 N12 H12 118.6(14) . . ?
C13 N12 H12 120.1(14) . . ?
C13 N12 C4 120.70(14) . . ?
N1 C2 C3 101.18(13) . . ?
N1 C2 C6 108.11(14) . . ?
N1 C2 C10 107.81(15) . . ?
C3 C2 C6 115.56(15) . . ?
C3 C2 C10 113.68(15) . . ?
C10 C2 C6 109.76(15) . . ?
C2 C3 C4 108.19(14) . . ?
C11 C3 C2 128.33(16) . . ?
C11 C3 C4 123.48(16) . . ?
N12 C4 C3 112.15(14) . . ?
N12 C4 H4 108.1 . . ?
N12 C4 C5 114.52(14) . . ?
C3 C4 H4 108.1 . . ?
C3 C4 C5 105.62(13) . . ?
C5 C4 H4 108.1 . . ?
N1 C5 C4 98.56(13) . . ?
N1 C5 C15 112.42(14) . . ?
N1 C5 C19 110.60(14) . . ?
C15 C5 C4 112.24(14) . . ?
C15 C5 C19 110.27(15) . . ?
C19 C5 C4 112.31(14) . . ?
C2 C6 H6A 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C2 114.15(16) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.41(19) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.06(17) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.86(18) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C2 C10 H10A 109.1 . . ?
C2 C10 H10B 109.1 . . ?
C9 C10 C2 112.58(17) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C3 C11 H11A 120.0 . . ?
C3 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
O13 C13 N12 126.13(15) . . ?
O13 C13 C14 119.62(14) . . ?
N12 C13 C14 114.13(14) . . ?
Cl1 C14 Cl2 109.15(9) . . ?
Cl3 C14 Cl1 109.07(9) . . ?
Cl3 C14 Cl2 109.57(9) . . ?
C13 C14 Cl1 112.57(11) . . ?
C13 C14 Cl2 106.14(11) . . ?
C13 C14 Cl3 110.27(11) . . ?
C5 C15 H15A 108.7 . . ?
C5 C15 H15B 108.7 . . ?
C5 C15 C16 114.25(15) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.33(17) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.83(17) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.15(17) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C5 C19 H19A 109.1 . . ?
C5 C19 H19B 109.1 . . ?
C18 C19 C5 112.57(15) . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 O13 0.929(16) 2.125(17) 3.0282(18) 164(2) 4_575 yes

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 N1 C2 C3 177.89(15) . . . . ?
O1 N1 C2 C6 -60.3(2) . . . . ?
O1 N1 C2 C10 58.3(2) . . . . ?
O1 N1 C5 C4 -162.33(15) . . . . ?
O1 N1 C5 C15 -43.9(2) . . . . ?
O1 N1 C5 C19 79.84(19) . . . . ?
O13 C13 C14 Cl1 144.39(14) . . . . ?
O13 C13 C14 Cl2 -96.26(16) . . . . ?
O13 C13 C14 Cl3 22.3(2) . . . . ?
N1 C2 C3 C4 -9.20(17) . . . . ?
N1 C2 C3 C11 171.59(19) . . . . ?
N1 C2 C6 C7 167.96(16) . . . . ?
N1 C2 C10 C9 -170.07(16) . . . . ?
N1 C5 C15 C16 74.9(2) . . . . ?
N1 C5 C19 C18 -71.86(19) . . . . ?
N12 C4 C5 N1 -156.60(13) . . . . ?
N12 C4 C5 C15 84.83(18) . . . . ?
N12 C4 C5 C19 -40.09(19) . . . . ?
N12 C13 C14 Cl1 -39.36(18) . . . . ?
N12 C13 C14 Cl2 79.99(15) . . . . ?
N12 C13 C14 Cl3 -161.42(12) . . . . ?
C2 N1 C5 C4 29.47(17) . . . . ?
C2 N1 C5 C15 147.91(15) . . . . ?
C2 N1 C5 C19 -88.35(17) . . . . ?
C2 C3 C4 N12 152.86(14) . . . . ?
C2 C3 C4 C5 27.47(17) . . . . ?
C2 C6 C7 C8 -52.7(2) . . . . ?
C3 C2 C6 C7 -79.5(2) . . . . ?
C3 C2 C10 C9 78.6(2) . . . . ?
C3 C4 C5 N1 -32.70(16) . . . . ?
C3 C4 C5 C15 -151.26(15) . . . . ?
C3 C4 C5 C19 83.82(17) . . . . ?
C4 N12 C13 O13 8.4(3) . . . . ?
C4 N12 C13 C14 -167.61(14) . . . . ?
C4 C5 C15 C16 -175.01(16) . . . . ?
C4 C5 C19 C18 179.10(15) . . . . ?
C5 N1 C2 C3 -13.63(18) . . . . ?
C5 N1 C2 C6 108.20(16) . . . . ?
C5 N1 C2 C10 -133.20(15) . . . . ?
C5 C15 C16 C17 50.4(2) . . . . ?
C6 C2 C3 C4 -125.67(16) . . . . ?
C6 C2 C3 C11 55.1(3) . . . . ?
C6 C2 C10 C9 -52.5(2) . . . . ?
C6 C7 C8 C9 54.9(2) . . . . ?
C7 C8 C9 C10 -57.4(2) . . . . ?
C8 C9 C10 C2 57.0(2) . . . . ?
C10 C2 C3 C4 106.08(17) . . . . ?
C10 C2 C3 C11 -73.1(2) . . . . ?
C10 C2 C6 C7 50.6(2) . . . . ?
C11 C3 C4 N12 -27.9(2) . . . . ?
C11 C3 C4 C5 -153.26(18) . . . . ?
C13 N12 C4 C3 126.96(16) . . . . ?
C13 N12 C4 C5 -112.69(17) . . . . ?
C15 C5 C19 C18 53.1(2) . . . . ?
C15 C16 C17 C18 -54.0(2) . . . . ?
C16 C17 C18 C19 57.8(2) . . . . ?
C17 C18 C19 C5 -58.4(2) . . . . ?
C19 C5 C15 C16 -49.0(2) . . . . ?


##==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
