# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_ms-boc-ile-cnascaled010filtnon
_database_code_depnum_ccdc_archive 'CCDC 2407132'
loop_
_audit_author_name
_audit_author_address
'Michael Gardiner'
;Australian National University
Australia
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H20 N2 O2'
_chemical_formula_sum            'C11 H20 N2 O2'
_chemical_formula_weight         212.29
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11H20N2O2
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      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                   5.12630(10)
_cell_length_b                   10.4781(3)
_cell_length_c                   12.0133(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.138(2)
_cell_angle_gamma                90
_cell_volume                     638.78(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5065
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.7060
_cell_measurement_theta_min      5.6020
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0352
1 0 0 0.0352
0 -1 0 0.0837
0 1 0 0.0837
0 0 1 0.0975
0 0 -1 0.0975

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9996 -0.0003 0.0001 -0.3032 0.0119 0.0091
0.9996 0.0003 -0.0001 0.3032 -0.0119 -0.0091
-0.0002 -1.0002 -0.0004 -0.0058 -0.1467 0.0063
0.0002 1.0002 0.0004 0.0058 0.1467 -0.0063
-0.0001 -0.0003 1.0002 0.0223 0.0046 0.1276
0.0001 0.0003 -1.0002 -0.0223 -0.0046 -0.1276

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6805
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.907
_diffrn_reflns_theta_min         3.717
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -71.00   0.50    1.00    --  -46.45-129.00  51.00   82
  2  ω   -113.00 -62.00   0.50    1.00    --  -46.45-141.00-121.00  102
  3  ω    -87.00 -62.00   0.50    1.00    --  -46.45 141.00 -63.00   50
  4  ω    -76.00 -51.00   0.50    1.00    --  -46.45 129.00 124.00   50
  5  ω     45.00  91.00   0.50    1.00    --   46.45-129.00  51.00   92
  6  ω     43.00  99.00   0.50    1.00    --   46.45-141.00-121.00  112
  7  ω     85.00 115.00   0.50    2.00    --  107.75 141.00 -63.00   60
  8  ω     72.00 110.00   0.50    2.00    --  107.75-129.00  51.00   76
  9  ω    105.00 135.00   0.50    2.00    --  107.75 129.00 124.00   60
 10  ω     78.00 118.00   0.50    2.00    --  107.75-141.00-121.00   80
 11  ω     -5.00  28.00   0.50    1.00    --  -46.45  19.00 -90.00   66
 12  ω     -8.00  30.00   0.50    1.00    --  -46.45  19.00 120.00   76
 13  ω      1.00  27.00   0.50    1.00    --  -46.45  19.00 -30.00   52
 14  ω     -8.00  17.00   0.50    1.00    --  -46.45  19.00 150.00   50
 15  ω     -1.00  30.00   0.50    1.00    --  -46.45  19.00 -60.00   62
 16  ω    -18.00  14.00   0.50    1.00    --  -46.45  38.00  60.00   64
 17  ω     -2.00  23.00   0.50    1.00    --  -46.45  19.00-180.00   50
 18  ω     -5.00  21.00   0.50    1.00    --  -46.45  19.00  30.00   52
 19  ω     -8.00  17.00   0.50    1.00    --  -46.45  19.00-150.00   50
 20  ω     32.00  57.00   0.50    2.00    --  107.75 -30.00 -90.00   50
 21  ω     84.00 110.00   0.50    2.00    --  107.75-125.00   0.00   52
 22  ω     38.00  79.00   0.50    2.00    --  107.75-125.00   0.00   82
 23  ω     38.00  80.00   0.50    2.00    --  107.75-125.00 -30.00   84
 24  ω     32.00  58.00   0.50    2.00    --  107.75 -30.00 120.00   52
 25  ω     32.00  57.00   0.50    2.00    --  107.75 -30.00 150.00   50
 26  ω     32.00  57.00   0.50    2.00    --  107.75 -30.00-150.00   50
 27  ω     94.00 136.00   0.50    2.00    --  107.75  30.00-120.00   84
 28  ω    136.00 166.00   0.50    2.00    --  107.75  15.00 150.00   60
 29  ω     94.00 133.00   0.50    2.00    --  107.75  15.00 150.00   78
 30  ω     40.00  73.00   0.50    2.00    --  107.75 -45.00  90.00   66
 31  ω     32.00  57.00   0.50    2.00    --  107.75 -30.00  60.00   50
 32  ω    153.00 178.00   0.50    2.00    --  107.75 125.00 150.00   50
 33  ω    144.00 173.00   0.50    2.00    --  107.75  30.00-120.00   58
 34  ω     37.00  70.00   0.50    2.00    --  107.75 -95.00-150.00   66
 35  ω     76.00 103.00   0.50    2.00    --  107.75 -95.00-150.00   54
 36  ω     35.00  60.00   0.50    2.00    --  107.75 -45.00 -60.00   50
 37  ω    105.00 148.00   0.50    2.00    --  107.75 125.00 150.00   86
 38  ω     46.00  71.00   0.50    2.00    --  107.75 -45.00  30.00   50
 39  ω     87.00 112.00   0.50    2.00    --  107.75-125.00 -30.00   50
 40  ω     37.00  87.00   0.50    2.00    --  107.75 -95.00  60.00  100
 41  ω     55.00 104.00   0.50    2.00    --  107.75 -95.00-120.00   98
 42  ω     40.00 100.00   0.50    2.00    --  107.75 -95.00 150.00  120
 43  ω     41.00 110.00   0.50    2.00    --  107.75-125.00 150.00  138
 44  ω     42.00  86.00   0.50    2.00    --  107.75 -61.00-150.00   88
 45  ω     32.00  57.00   0.50    2.00    --  107.75 -30.00-120.00   50
 46  ω     41.00  89.00   0.50    2.00    --  107.75-125.00  30.00   96
 47  ω    103.00 129.00   0.50    2.00    --  107.75 125.00  60.00   52
 48  ω    150.00 175.00   0.50    2.00    --  107.75 125.00  60.00   50
 49  ω     95.00 101.00   0.50    2.00    --  107.75  45.00-150.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.3032652000
_diffrn_orient_matrix_UB_12      0.0057016000
_diffrn_orient_matrix_UB_13      0.0223746000
_diffrn_orient_matrix_UB_21      -0.0119298000
_diffrn_orient_matrix_UB_22      0.1467252000
_diffrn_orient_matrix_UB_23      0.0046321000
_diffrn_orient_matrix_UB_31      -0.0091350000
_diffrn_orient_matrix_UB_32      -0.0063351000
_diffrn_orient_matrix_UB_33      0.1275329000
_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         0.818
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                2421
_reflns_number_total             2578
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.048
_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)+(0.0936P)²+0.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C)
;
_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
O1 O 0.7352(3) 0.46835(18) 0.66123(12) 0.0444(4) Uani 1 1 d . . . . .
O2 O 0.4038(3) 0.4990(2) 0.51703(12) 0.0489(5) Uani 1 1 d . . . . .
N1 N 0.3055(3) 0.4605(2) 0.68621(14) 0.0393(4) Uani 1 1 d . . . . .
H1 H 0.142(5) 0.465(3) 0.656(2) 0.032(6) Uiso 1 1 d . . . . .
N2 N 0.1799(6) 0.2147(2) 0.8536(2) 0.0592(6) Uani 1 1 d . . . . .
C1 C 0.2587(5) 0.3135(2) 0.83340(19) 0.0439(5) Uani 1 1 d . . . . .
C2 C 0.3558(4) 0.4415(2) 0.80669(17) 0.0376(5) Uani 1 1 d . . . . .
H2 H 0.550660 0.443860 0.830580 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2286(4) 0.5453(2) 0.87258(18) 0.0385(5) Uani 1 1 d . . . . .
H3 H 0.033700 0.542534 0.848886 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2827(6) 0.5189(3) 0.99866(19) 0.0510(6) Uani 1 1 d . . . . .
H4A H 0.470831 0.530787 1.025313 0.076 Uiso 1 1 calc R U . . .
H4B H 0.232293 0.430923 1.013306 0.076 Uiso 1 1 calc R U . . .
H4C H 0.179809 0.578014 1.038333 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3268(6) 0.6775(3) 0.8447(2) 0.0503(6) Uani 1 1 d . . . . .
H5A H 0.513578 0.686354 0.878460 0.060 Uiso 1 1 calc R U . . .
H5B H 0.318251 0.685272 0.762173 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1692(7) 0.7847(3) 0.8869(3) 0.0603(7) Uani 1 1 d . . . . .
H6A H -0.016997 0.775201 0.855645 0.091 Uiso 1 1 calc R U . . .
H6B H 0.234740 0.866787 0.863313 0.091 Uiso 1 1 calc R U . . .
H6C H 0.187634 0.781572 0.969213 0.091 Uiso 1 1 calc R U . . .
C7 C 0.5030(4) 0.4755(2) 0.62409(16) 0.0351(4) Uani 1 1 d . . . . .
C8 C 0.5793(4) 0.5201(3) 0.43038(18) 0.0491(6) Uani 1 1 d . . . . .
C9 C 0.7508(6) 0.6370(3) 0.4599(2) 0.0534(6) Uani 1 1 d . . . . .
H9A H 0.640432 0.708403 0.477859 0.080 Uiso 1 1 calc R U . . .
H9B H 0.840038 0.660020 0.395813 0.080 Uiso 1 1 calc R U . . .
H9C H 0.882567 0.618023 0.525194 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3838(6) 0.5440(7) 0.3251(3) 0.112(2) Uani 1 1 d . . . . .
H10A H 0.272141 0.468578 0.308579 0.168 Uiso 1 1 calc R U . . .
H10B H 0.479698 0.561235 0.261725 0.168 Uiso 1 1 calc R U . . .
H10C H 0.273588 0.617756 0.337225 0.168 Uiso 1 1 calc R U . . .
C11 C 0.7397(6) 0.4006(3) 0.4183(2) 0.0601(8) Uani 1 1 d . . . . .
H11A H 0.874173 0.391327 0.484369 0.090 Uiso 1 1 calc R U . . .
H11B H 0.825273 0.407310 0.350553 0.090 Uiso 1 1 calc R U . . .
H11C H 0.623259 0.326002 0.412070 0.090 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 1.213(3) . ?
O2 C7 1.337(2) . ?
O2 C8 1.486(2) . ?
N1 H1 0.87(3) . ?
N1 C2 1.447(3) . ?
N1 C7 1.349(3) . ?
N2 C1 1.150(4) . ?
C1 C2 1.481(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.543(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.526(3) . ?
C3 C5 1.527(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.521(4) . ?
C8 C10 1.519(4) . ?
C8 C11 1.516(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C7 O2 C8 121.04(16) . . ?
C2 N1 H1 117.0(16) . . ?
C7 N1 H1 121.1(16) . . ?
C7 N1 C2 121.85(17) . . ?
N2 C1 C2 179.1(3) . . ?
N1 C2 C1 108.85(19) . . ?
N1 C2 H2 108.2 . . ?
N1 C2 C3 112.82(18) . . ?
C1 C2 H2 108.2 . . ?
C1 C2 C3 110.36(17) . . ?
C3 C2 H2 108.2 . . ?
C2 C3 H3 108.1 . . ?
C4 C3 C2 110.53(19) . . ?
C4 C3 H3 108.1 . . ?
C4 C3 C5 111.3(2) . . ?
C5 C3 C2 110.55(18) . . ?
C5 C3 H3 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C3 113.1(2) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 O2 125.80(18) . . ?
O1 C7 N1 124.30(19) . . ?
O2 C7 N1 109.90(17) . . ?
O2 C8 C9 110.1(2) . . ?
O2 C8 C10 102.38(19) . . ?
O2 C8 C11 109.6(2) . . ?
C10 C8 C9 110.7(3) . . ?
C11 C8 C9 112.6(2) . . ?
C11 C8 C10 111.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
N1 H1 O1 0.87(3) 2.10(3) 2.897(2) 153(2) 1_455 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
N1 C2 C3 C4 178.73(19) . . . . ?
N1 C2 C3 C5 -57.6(2) . . . . ?
C1 C2 C3 C4 56.7(2) . . . . ?
C1 C2 C3 C5 -179.6(2) . . . . ?
C2 N1 C7 O1 3.8(4) . . . . ?
C2 N1 C7 O2 -176.2(2) . . . . ?
C2 C3 C5 C6 168.0(2) . . . . ?
C4 C3 C5 C6 -68.8(3) . . . . ?
C7 O2 C8 C9 -61.6(3) . . . . ?
C7 O2 C8 C10 -179.3(4) . . . . ?
C7 O2 C8 C11 62.7(3) . . . . ?
C7 N1 C2 C1 -116.3(2) . . . . ?
C7 N1 C2 C3 120.8(2) . . . . ?
C8 O2 C7 O1 -0.4(4) . . . . ?
C8 O2 C7 N1 179.7(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MiTeGen holder in oil'
_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 1.562
_oxdiff_exptl_absorpt_empirical_full_min 0.643
