# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_scb297_cu_3
_database_code_depnum_ccdc_archive 'CCDC 2313924'
loop_
_audit_author_name
_audit_author_address
'Logan Whitt'
;The University of Alabama, Tuscaloosa
United States of America
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            
'oNC, 2-nitrosocumene, o-isopropylnitrosobenzene'
_chemical_name_systematic        o-nitrosocumene
_chemical_formula_moiety         'C18 H22 N2 O2'
_chemical_formula_sum            'C18 H22 N2 O2'
_chemical_formula_weight         298.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H22N2O2
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           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                   12.7459(4)
_cell_length_b                   10.4541(3)
_cell_length_c                   13.4750(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.592(4)
_cell_angle_gamma                90
_cell_volume                     1669.51(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2992
_cell_measurement_temperature    117(20)
_cell_measurement_theta_max      70.7220
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.70654
_exptl_absorpt_correction_T_min  0.68757
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow cooling'
_exptl_crystal_size_max          0.026
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.267
_diffrn_reflns_theta_min         4.084
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117(20)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50    0.81    --    0.00 111.00 -45.00   52
  2  ω     13.00  38.00   0.50    0.81    --    0.00-111.00-139.00   50
  3  ω   -147.00 -96.00   0.50    3.23    --  -56.13-111.00-139.00  102
  4  ω     27.00 103.00   0.50    3.23    --   56.13-111.00-139.00  152
  5  ω     88.00 113.00   0.50    3.23    --   56.13 111.00 -45.00   50
  6  ω   -131.00 -88.00   0.50    3.23    -- -102.00-111.00-139.00   86
  7  ω    -64.00 -39.00   0.50    3.23    -- -102.00 111.00 -45.00   50
  8  ω     48.00  88.00   0.50    3.23    --  112.26-111.00-139.00   80
  9  ω    118.00 143.00   0.50    3.23    --  112.26 111.00 -45.00   50
 10  ω     29.00  78.00   0.50    0.81    --    0.00  19.00 -90.00   98
 11  ω    -26.00  10.00   0.50    0.81    --    0.00  19.00 -90.00   72
 12  ω    -35.00  26.00   0.50    3.23    --  -56.13  30.00 -60.00  122
 13  ω    -25.00  26.00   0.50    3.23    --  -56.13  15.00-120.00  102
 14  ω    -28.00  -3.00   0.50    3.23    --  -56.13  15.00 -90.00   50
 15  ω    -24.00  26.00   0.50    3.23    --  -56.13  15.00  90.00  100
 16  ω     92.00 138.00   0.50    3.23    --   56.13 125.00  60.00   92
 17  ω    111.00 136.00   0.50    3.23    --   56.13 125.00-120.00   50
 18  ω     79.00 118.00   0.50    3.23    --   56.13 125.00-150.00   78
 19  ω    -54.00 -19.00   0.50    3.23    -- -102.00  50.00   0.00   70
 20  ω    -56.00 -31.00   0.50    3.23    -- -102.00  50.00  90.00   50
 21  ω   -163.00 -82.00   0.50    3.23    -- -102.00-111.00   0.00  162
 22  ω    110.00 146.00   0.50    3.23    --  112.26 178.00 150.00   72
 23  ω     26.00  51.00   0.50    3.23    --  112.26 -50.00 -90.00   50
 24  ω     49.00  74.00   0.50    3.23    --  112.26 178.00 150.00   50
 25  ω     76.00 104.00   0.50    3.23    --  112.26-111.00 -60.00   56
 26  ω    142.00 173.00   0.50    3.23    --  112.26  50.00-150.00   62
 27  ω    117.00 170.00   0.50    3.23    --  112.26  77.00 -60.00  106
 28  ω     28.00  56.00   0.50    3.23    --  112.26 -50.00  60.00   56
 29  ω     20.00  97.00   0.50    3.23    --  112.26-111.00 -90.00  154
 30  ω     22.00  59.00   0.50    3.23    --  112.26 -63.00  60.00   74
 31  ω     62.00 117.00   0.50    3.23    --  112.26  50.00-150.00  110
 32  ω     48.00  73.00   0.50    3.23    --  112.26 -63.00-150.00   50
 33  ω     27.00 108.00   0.50    3.23    --  112.26-111.00  30.00  162
 34  ω     25.00  57.00   0.50    3.23    --  112.26 -50.00   0.00   64
 35  ω     31.00  63.00   0.50    3.23    --  112.26 -63.00-120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0294880000
_diffrn_orient_matrix_UB_12      0.0070116000
_diffrn_orient_matrix_UB_13      -0.1215269000
_diffrn_orient_matrix_UB_21      -0.0242190000
_diffrn_orient_matrix_UB_22      0.1441804000
_diffrn_orient_matrix_UB_23      0.0019752000
_diffrn_orient_matrix_UB_31      0.1242042000
_diffrn_orient_matrix_UB_32      0.0296925000
_diffrn_orient_matrix_UB_33      0.0188879000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2668
_reflns_number_total             3150
_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 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.041
_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)+(0.0533P)²+0.6272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00E(H00E)
1.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I)
1.c Idealised Me refined as rotating group:
 C00J(H00B,H00J,H00K), C00K(H00L,H00M,H00N), C00L(H00O,H00P,H00Q), C00M(H00R,
 H00S,H00T)
;
_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
O001 O 0.50613(9) 0.28479(11) 0.37241(9) 0.0283(3) Uani 1 1 d . . . . .
O002 O 0.50518(9) 0.43160(11) 0.22049(8) 0.0275(3) Uani 1 1 d . . . . .
N003 N 0.58031(11) 0.44671(13) 0.31249(10) 0.0227(3) Uani 1 1 d . . . . .
N004 N 0.57954(11) 0.37158(13) 0.39132(10) 0.0225(3) Uani 1 1 d . . . . .
C005 C 0.74334(13) 0.29129(16) 0.53918(12) 0.0230(3) Uani 1 1 d . . . . .
C006 C 0.66248(13) 0.54848(16) 0.32975(12) 0.0229(3) Uani 1 1 d . . . . .
C007 C 0.66344(13) 0.38718(16) 0.49876(12) 0.0224(3) Uani 1 1 d . . . . .
C008 C 0.65331(13) 0.49249(16) 0.55779(12) 0.0239(3) Uani 1 1 d . . . . .
H008 H 0.597681 0.556090 0.526496 0.029 Uiso 1 1 calc R U . . .
C009 C 0.72600(14) 0.50253(16) 0.66302(13) 0.0262(4) Uani 1 1 d . . . . .
H009 H 0.720509 0.573144 0.705228 0.031 Uiso 1 1 calc R U . . .
C00A C 0.81632(14) 0.30571(16) 0.64568(13) 0.0253(4) Uani 1 1 d . . . . .
H00A H 0.873384 0.243590 0.676892 0.030 Uiso 1 1 calc R U . . .
C00B C 0.62322(13) 0.67421(16) 0.31672(12) 0.0237(3) Uani 1 1 d . . . . .
C00C C 0.80667(14) 0.40915(17) 0.70633(12) 0.0274(4) Uani 1 1 d . . . . .
H00C H 0.856284 0.415840 0.778730 0.033 Uiso 1 1 calc R U . . .
C00D C 0.50023(14) 0.70749(16) 0.29304(13) 0.0263(4) Uani 1 1 d . . . . .
H00D H 0.463160 0.630118 0.309151 0.032 Uiso 1 1 calc R U . . .
C00E C 0.75264(14) 0.17615(17) 0.47438(13) 0.0275(4) Uani 1 1 d . . . . .
H00E H 0.696984 0.187084 0.399876 0.033 Uiso 1 1 calc R U . . .
C00F C 0.77402(14) 0.51576(18) 0.34991(12) 0.0278(4) Uani 1 1 d . . . . .
H00F H 0.796886 0.428664 0.357356 0.033 Uiso 1 1 calc R U . . .
C00G C 0.70374(14) 0.76840(18) 0.32583(13) 0.0285(4) Uani 1 1 d . . . . .
H00G H 0.681191 0.855601 0.317518 0.034 Uiso 1 1 calc R U . . .
C00H C 0.85146(15) 0.61251(19) 0.35899(14) 0.0329(4) Uani 1 1 d . . . . .
H00H H 0.928396 0.592421 0.373567 0.039 Uiso 1 1 calc R U . . .
C00I C 0.81587(15) 0.73823(19) 0.34669(14) 0.0331(4) Uani 1 1 d . . . . .
H00I H 0.868637 0.804724 0.352559 0.040 Uiso 1 1 calc R U . . .
C00J C 0.48798(16) 0.81618(18) 0.36357(15) 0.0339(4) Uani 1 1 d . . . . .
H00B H 0.529025 0.794514 0.438716 0.051 Uiso 1 1 calc R U . . .
H00J H 0.407959 0.828838 0.351214 0.051 Uiso 1 1 calc R U . . .
H00K H 0.519076 0.895008 0.346092 0.051 Uiso 1 1 calc R U . . .
C00K C 0.87042(15) 0.16448(19) 0.46949(14) 0.0320(4) Uani 1 1 d . . . . .
H00L H 0.890671 0.245335 0.444331 0.048 Uiso 1 1 calc R U . . .
H00M H 0.870509 0.095584 0.420205 0.048 Uiso 1 1 calc R U . . .
H00N H 0.925433 0.145062 0.540801 0.048 Uiso 1 1 calc R U . . .
C00L C 0.72290(17) 0.05343(18) 0.52003(15) 0.0355(4) Uani 1 1 d . . . . .
H00O H 0.772987 0.044099 0.594875 0.053 Uiso 1 1 calc R U . . .
H00P H 0.732223 -0.020250 0.479064 0.053 Uiso 1 1 calc R U . . .
H00Q H 0.644426 0.057810 0.515393 0.053 Uiso 1 1 calc R U . . .
C00M C 0.43925(15) 0.73929(19) 0.17469(14) 0.0339(4) Uani 1 1 d . . . . .
H00R H 0.473118 0.815727 0.156725 0.051 Uiso 1 1 calc R U . . .
H00S H 0.359269 0.755321 0.160479 0.051 Uiso 1 1 calc R U . . .
H00T H 0.446355 0.667156 0.131130 0.051 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
O001 N004 1.2602(17) . ?
O002 N003 1.2669(16) . ?
N003 N004 1.3240(18) . ?
N003 C006 1.450(2) . ?
N004 C007 1.4583(19) . ?
C005 C007 1.389(2) . ?
C005 C00A 1.402(2) . ?
C005 C00E 1.517(2) . ?
C006 C00B 1.394(2) . ?
C006 C00F 1.388(2) . ?
C007 C008 1.392(2) . ?
C008 H008 0.9500 . ?
C008 C009 1.383(2) . ?
C009 H009 0.9500 . ?
C009 C00C 1.382(2) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.388(2) . ?
C00B C00D 1.521(2) . ?
C00B C00G 1.395(2) . ?
C00C H00C 0.9500 . ?
C00D H00D 1.0000 . ?
C00D C00J 1.526(2) . ?
C00D C00M 1.532(2) . ?
C00E H00E 1.0000 . ?
C00E C00K 1.532(2) . ?
C00E C00L 1.530(3) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.387(3) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.388(3) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.380(3) . ?
C00I H00I 0.9500 . ?
C00J H00B 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00M H00T 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
O002 N003 N004 119.02(13) . . ?
O002 N003 C006 119.31(12) . . ?
N004 N003 C006 121.64(12) . . ?
O001 N004 N003 119.27(12) . . ?
O001 N004 C007 119.99(12) . . ?
N003 N004 C007 120.73(13) . . ?
C007 C005 C00A 115.99(15) . . ?
C007 C005 C00E 123.24(14) . . ?
C00A C005 C00E 120.77(15) . . ?
C00B C006 N003 117.82(14) . . ?
C00F C006 N003 118.53(15) . . ?
C00F C006 C00B 123.44(15) . . ?
C005 C007 N004 118.19(14) . . ?
C005 C007 C008 123.75(14) . . ?
C008 C007 N004 117.87(14) . . ?
C007 C008 H008 120.7 . . ?
C009 C008 C007 118.55(15) . . ?
C009 C008 H008 120.7 . . ?
C008 C009 H009 120.2 . . ?
C00C C009 C008 119.54(15) . . ?
C00C C009 H009 120.2 . . ?
C005 C00A H00A 119.4 . . ?
C00C C00A C005 121.16(16) . . ?
C00C C00A H00A 119.4 . . ?
C006 C00B C00D 122.45(15) . . ?
C006 C00B C00G 115.86(15) . . ?
C00G C00B C00D 121.69(15) . . ?
C009 C00C C00A 121.01(15) . . ?
C009 C00C H00C 119.5 . . ?
C00A C00C H00C 119.5 . . ?
C00B C00D H00D 107.6 . . ?
C00B C00D C00J 111.94(14) . . ?
C00B C00D C00M 110.92(13) . . ?
C00J C00D H00D 107.6 . . ?
C00J C00D C00M 110.97(15) . . ?
C00M C00D H00D 107.6 . . ?
C005 C00E H00E 108.1 . . ?
C005 C00E C00K 111.92(14) . . ?
C005 C00E C00L 110.53(13) . . ?
C00K C00E H00E 108.1 . . ?
C00L C00E H00E 108.1 . . ?
C00L C00E C00K 110.02(15) . . ?
C006 C00F H00F 120.6 . . ?
C00H C00F C006 118.80(17) . . ?
C00H C00F H00F 120.6 . . ?
C00B C00G H00G 119.1 . . ?
C00I C00G C00B 121.81(17) . . ?
C00I C00G H00G 119.1 . . ?
C00F C00H H00H 120.3 . . ?
C00I C00H C00F 119.48(16) . . ?
C00I C00H H00H 120.3 . . ?
C00G C00I H00I 119.7 . . ?
C00H C00I C00G 120.61(17) . . ?
C00H C00I H00I 119.7 . . ?
C00D C00J H00B 109.5 . . ?
C00D C00J H00J 109.5 . . ?
C00D C00J H00K 109.5 . . ?
H00B C00J H00J 109.5 . . ?
H00B C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C00E C00K H00L 109.5 . . ?
C00E C00K H00M 109.5 . . ?
C00E C00K H00N 109.5 . . ?
H00L C00K H00M 109.5 . . ?
H00L C00K H00N 109.5 . . ?
H00M C00K H00N 109.5 . . ?
C00E C00L H00O 109.5 . . ?
C00E C00L H00P 109.5 . . ?
C00E C00L H00Q 109.5 . . ?
H00O C00L H00P 109.5 . . ?
H00O C00L H00Q 109.5 . . ?
H00P C00L H00Q 109.5 . . ?
C00D C00M H00R 109.5 . . ?
C00D C00M H00S 109.5 . . ?
C00D C00M H00T 109.5 . . ?
H00R C00M H00S 109.5 . . ?
H00R C00M H00T 109.5 . . ?
H00S C00M H00T 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
O001 N004 C007 C005 67.37(18) . . . . ?
O001 N004 C007 C008 -107.74(17) . . . . ?
O002 N003 N004 O001 1.9(2) . . . . ?
O002 N003 N004 C007 -179.02(13) . . . . ?
O002 N003 C006 C00B 63.74(18) . . . . ?
O002 N003 C006 C00F -111.26(16) . . . . ?
N003 N004 C007 C005 -111.71(17) . . . . ?
N003 N004 C007 C008 73.18(19) . . . . ?
N003 C006 C00B C00D 4.3(2) . . . . ?
N003 C006 C00B C00G -175.14(13) . . . . ?
N003 C006 C00F C00H 175.50(14) . . . . ?
N004 N003 C006 C00B -114.07(16) . . . . ?
N004 N003 C006 C00F 70.93(19) . . . . ?
N004 C007 C008 C009 174.28(14) . . . . ?
C005 C007 C008 C009 -0.5(2) . . . . ?
C005 C00A C00C C009 -1.2(2) . . . . ?
C006 N003 N004 O001 179.71(13) . . . . ?
C006 N003 N004 C007 -1.2(2) . . . . ?
C006 C00B C00D C00J 133.35(16) . . . . ?
C006 C00B C00D C00M -102.10(18) . . . . ?
C006 C00B C00G C00I -0.1(2) . . . . ?
C006 C00F C00H C00I -0.7(2) . . . . ?
C007 C005 C00A C00C 1.1(2) . . . . ?
C007 C005 C00E C00K 123.19(17) . . . . ?
C007 C005 C00E C00L -113.80(17) . . . . ?
C007 C008 C009 C00C 0.5(2) . . . . ?
C008 C009 C00C C00A 0.4(2) . . . . ?
C00A C005 C007 N004 -175.03(13) . . . . ?
C00A C005 C007 C008 -0.2(2) . . . . ?
C00A C005 C00E C00K -57.4(2) . . . . ?
C00A C005 C00E C00L 65.7(2) . . . . ?
C00B C006 C00F C00H 0.8(2) . . . . ?
C00B C00G C00I C00H 0.1(3) . . . . ?
C00D C00B C00G C00I -179.54(14) . . . . ?
C00E C005 C007 N004 4.5(2) . . . . ?
C00E C005 C007 C008 179.26(15) . . . . ?
C00E C005 C00A C00C -178.43(15) . . . . ?
C00F C006 C00B C00D 179.07(14) . . . . ?
C00F C006 C00B C00G -0.4(2) . . . . ?
C00F C00H C00I C00G 0.3(3) . . . . ?
C00G C00B C00D C00J -47.2(2) . . . . ?
C00G C00B C00D C00M 77.34(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.083
_oxdiff_exptl_absorpt_empirical_full_min 0.374
