# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_2769
_database_code_depnum_ccdc_archive 'CCDC 2162378'
loop_
_audit_author_name
_audit_author_address
'Jian-Liang Ye'
;College of Chemistry and Chemical Engineering, Xiamen University
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6485)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H19 N O'
_chemical_formula_sum            'C17 H19 N O'
_chemical_formula_weight         253.33
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.74880(10)
_cell_length_b                   9.78030(10)
_cell_length_c                   14.75820(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1407.14(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10337
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.0860
_cell_measurement_theta_min      5.4060
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
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    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14481
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.279
_diffrn_reflns_theta_min         5.426
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     77.00 115.00   0.50    0.05    --  107.76  77.00-120.00   76
  2  ω    124.00 157.00   0.50    0.05    --  107.76  77.00-120.00   66
  3  ω    102.00 178.00   0.50    0.05    --  107.76  45.00-150.00  152
  4  ω    130.00 162.00   0.50    0.05    --  107.76  30.00 -30.00   64
  5  ω     90.00 126.00   0.50    0.05    --  107.76  30.00 -30.00   72
  6  ω     83.00 148.00   0.50    0.05    --  107.76  61.00 120.00  130
  7  ω    -65.00  32.00   0.50    0.05    --  -43.10  57.00-180.00  194
  8  ω    -26.00   8.00   0.50    0.05    --  -43.10  19.00 -60.00   68
  9  ω    -25.00  28.00   0.50    0.05    --  -43.10  19.00 -30.00  106
 10  ω    -28.00  34.00   0.50    0.05    --  -43.10  38.00  60.00  124
 11  ω     33.00  85.00   0.50    0.05    --   43.10-125.00 120.00  104
 12  ω     84.00 117.00   0.50    0.05    --  107.76-125.00 120.00   66
 13  ω     42.00  79.00   0.50    0.05    --  107.76-125.00 120.00   74
 14  ω     34.00 113.00   0.50    0.05    --  107.76-125.00  90.00  158
 15  ω     87.00 117.00   0.50    0.05    --  107.76-125.00 -60.00   60
 16  ω     77.00 109.00   0.50    0.05    --  107.76 -94.00-150.00   64
 17  ω     34.00  65.00   0.50    0.05    --  107.76 -94.00-150.00   62
 18  ω     37.00 115.00   0.50    0.05    --  107.76-125.00-180.00  156
 19  ω     78.00 104.00   0.50    0.05    --  107.76 -94.00 -60.00   52
 20  ω     40.00  65.00   0.50    0.05    --  107.76 -77.00 -30.00   50
 21  ω     33.00  59.00   0.50    0.05    --  107.76 -61.00   0.00   52
 22  ω     46.00  71.00   0.50    0.05    --  107.76 -61.00  60.00   50
 23  ω     71.00  99.00   0.50    0.05    --  107.76 -77.00 -30.00   56
 24  ω     39.00  68.00   0.50    0.05    --  107.76 -61.00-120.00   58
 25  ω     33.00  58.00   0.50    0.05    --  107.76 -61.00-150.00   50
 26  ω    122.00 162.00   0.50    0.05    --  107.76 125.00 -90.00   80
 27  ω    149.00 174.00   0.50    0.05    --  107.76 125.00 -30.00   50
 28  ω     92.00 170.00   0.50    0.05    --  107.76 125.00 -60.00  156
 29  ω    100.00 126.00   0.50    0.05    --  107.76 125.00 -30.00   52
 30  ω     92.00 126.00   0.50    0.05    --  107.76 125.00  60.00   68
 31  ω    134.00 177.00   0.50    0.05    --  107.76 125.00  60.00   86
 32  ω    -42.00 -14.00   0.50    0.05    --  -90.25  45.00 120.00   56
 33  ω    -88.00 -63.00   0.50    0.05    --  -90.25  77.00  30.00   50
 34  ω    -55.00 -23.00   0.50    0.05    --  -90.25  77.00  30.00   64
 35  ω    -42.00 -15.00   0.50    0.05    --  -90.25  61.00  30.00   54
 36  ω    -48.00 -15.00   0.50    0.05    --  -90.25  45.00  30.00   66
 37  ω    -49.00 -13.00   0.50    0.05    --  -90.25  45.00   0.00   72
 38  ω    -48.00 -14.00   0.50    0.05    --  -90.25  45.00 -90.00   68
 39  ω    -44.00 -15.00   0.50    0.05    --  -90.25  45.00-120.00   58
 40  ω   -151.00 -72.00   0.50    0.05    --  -90.25 -61.00 -90.00  158
 41  ω   -116.00 -80.00   0.50    0.05    --  -43.10-125.00-120.00   72
 42  ω   -118.00 -93.00   0.50    0.05    --  -43.10-125.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028132000
_diffrn_orient_matrix_UB_12      0.0108335000
_diffrn_orient_matrix_UB_13      -0.1041446000
_diffrn_orient_matrix_UB_21      -0.1526762000
_diffrn_orient_matrix_UB_22      0.0402133000
_diffrn_orient_matrix_UB_23      0.0036229000
_diffrn_orient_matrix_UB_31      0.0406249000
_diffrn_orient_matrix_UB_32      0.1518900000
_diffrn_orient_matrix_UB_33      0.0064684000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                2789
_reflns_number_total             2818
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(9)
_refine_ls_extinction_coef       0.0104(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.061
_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)+(0.0316P)²+0.2156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0654
_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:
 C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00C(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 N002(H002), C005(H005), C006(H006), C009(H009), C00A(H00A), C00D(H00F),
 C00E(H00G), C00F(H00H), C00G(H00I), C00H(H00J), C00I(H00K)
2.d Idealised Me refined as rotating group:
 C00J(H00L,H00M,H00N)
;
_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 0.49584(11) 0.83765(9) 0.77224(6) 0.0231(2) Uani 1 1 d . . . . .
N002 N 0.55713(13) 0.61691(11) 0.79466(8) 0.0200(3) Uani 1 1 d . . . . .
H002 H 0.540183 0.532823 0.781799 0.024 Uiso 1 1 calc R U . . .
C003 C 0.43498(14) 0.64083(14) 0.49865(9) 0.0183(3) Uani 1 1 d . . . . .
C004 C 0.48692(15) 0.71571(13) 0.75119(9) 0.0184(3) Uani 1 1 d . . . . .
C005 C 0.72449(15) 0.60324(14) 1.02408(10) 0.0208(3) Uani 1 1 d . . . . .
H005 H 0.815732 0.607311 1.005899 0.025 Uiso 1 1 calc R U . . .
C006 C 0.41548(15) 0.50160(14) 0.48211(10) 0.0223(3) Uani 1 1 d . . . . .
H006 H 0.439912 0.437957 0.526065 0.027 Uiso 1 1 calc R U . . .
C007 C 0.62039(14) 0.61728(13) 0.95971(10) 0.0183(3) Uani 1 1 d . . . . .
C008 C 0.40492(14) 0.66798(13) 0.66940(9) 0.0187(3) Uani 1 1 d . . . . .
H008 H 0.386154 0.570027 0.675840 0.022 Uiso 1 1 calc R U . . .
C009 C 0.69324(16) 0.58328(14) 1.11497(10) 0.0241(3) Uani 1 1 d . . . . .
H009 H 0.763410 0.574747 1.157278 0.029 Uiso 1 1 calc R U . . .
C00A C 0.48455(16) 0.60878(15) 0.98765(10) 0.0225(3) Uani 1 1 d . . . . .
H00A H 0.414202 0.617147 0.945445 0.027 Uiso 1 1 calc R U . . .
C00B C 0.66067(15) 0.64770(14) 0.86263(9) 0.0207(3) Uani 1 1 d . . . . .
H00B H 0.683848 0.743907 0.858146 0.025 Uiso 1 1 calc R U . . .
H00C H 0.742746 0.595884 0.848443 0.025 Uiso 1 1 calc R U . . .
C00C C 0.49842(15) 0.68963(14) 0.58594(9) 0.0212(3) Uani 1 1 d . . . . .
H00D H 0.519454 0.786216 0.580475 0.025 Uiso 1 1 calc R U . . .
H00E H 0.584081 0.641308 0.595561 0.025 Uiso 1 1 calc R U . . .
C00D C 0.45346(16) 0.58774(15) 1.07877(11) 0.0265(3) Uani 1 1 d . . . . .
H00F H 0.362330 0.581487 1.096947 0.032 Uiso 1 1 calc R U . . .
C00E C 0.39616(16) 0.73359(15) 0.43223(10) 0.0231(3) Uani 1 1 d . . . . .
H00G H 0.408400 0.826674 0.442251 0.028 Uiso 1 1 calc R U . . .
C00F C 0.32119(16) 0.55177(17) 0.33527(10) 0.0294(4) Uani 1 1 d . . . . .
H00H H 0.283072 0.522229 0.280925 0.035 Uiso 1 1 calc R U . . .
C00G C 0.55741(17) 0.57604(15) 1.14266(10) 0.0260(3) Uani 1 1 d . . . . .
H00I H 0.536151 0.563461 1.203527 0.031 Uiso 1 1 calc R U . . .
C00H C 0.33942(17) 0.68957(17) 0.35119(10) 0.0280(3) Uani 1 1 d . . . . .
H00J H 0.313593 0.753048 0.307483 0.034 Uiso 1 1 calc R U . . .
C00I C 0.35994(16) 0.45742(16) 0.40064(11) 0.0279(3) Uani 1 1 d . . . . .
H00K H 0.348673 0.364417 0.389830 0.033 Uiso 1 1 calc R U . . .
C00J C 0.26883(15) 0.74377(15) 0.66031(10) 0.0249(3) Uani 1 1 d . . . . .
H00L H 0.213794 0.727338 0.713144 0.037 Uiso 1 1 calc R U . . .
H00M H 0.221136 0.711621 0.607543 0.037 Uiso 1 1 calc R U . . .
H00N H 0.285927 0.840044 0.654540 0.037 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 C004 1.2355(16) . ?
N002 H002 0.8600 . ?
N002 C004 1.3468(18) . ?
N002 C00B 1.4546(17) . ?
C003 C006 1.396(2) . ?
C003 C00C 1.5066(19) . ?
C003 C00E 1.388(2) . ?
C004 C008 1.5211(19) . ?
C005 H005 0.9300 . ?
C005 C007 1.3968(19) . ?
C005 C009 1.389(2) . ?
C006 H006 0.9300 . ?
C006 C00I 1.388(2) . ?
C007 C00A 1.390(2) . ?
C007 C00B 1.5150(19) . ?
C008 H008 0.9800 . ?
C008 C00C 1.5467(19) . ?
C008 C00J 1.5257(19) . ?
C009 H009 0.9300 . ?
C009 C00G 1.388(2) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.394(2) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00D H00F 0.9300 . ?
C00D C00G 1.389(2) . ?
C00E H00G 0.9300 . ?
C00E C00H 1.386(2) . ?
C00F H00H 0.9300 . ?
C00F C00H 1.380(2) . ?
C00F C00I 1.387(2) . ?
C00G H00I 0.9300 . ?
C00H H00J 0.9300 . ?
C00I H00K 0.9300 . ?
C00J H00L 0.9600 . ?
C00J H00M 0.9600 . ?
C00J H00N 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
C004 N002 H002 118.9 . . ?
C004 N002 C00B 122.19(11) . . ?
C00B N002 H002 118.9 . . ?
C006 C003 C00C 120.95(12) . . ?
C00E C003 C006 118.47(13) . . ?
C00E C003 C00C 120.57(12) . . ?
O001 C004 N002 122.48(13) . . ?
O001 C004 C008 122.20(12) . . ?
N002 C004 C008 115.15(11) . . ?
C007 C005 H005 119.6 . . ?
C009 C005 H005 119.6 . . ?
C009 C005 C007 120.74(14) . . ?
C003 C006 H006 119.7 . . ?
C00I C006 C003 120.54(14) . . ?
C00I C006 H006 119.7 . . ?
C005 C007 C00B 118.31(13) . . ?
C00A C007 C005 118.99(13) . . ?
C00A C007 C00B 122.64(12) . . ?
C004 C008 H008 108.7 . . ?
C004 C008 C00C 106.27(11) . . ?
C004 C008 C00J 112.19(11) . . ?
C00C C008 H008 108.7 . . ?
C00J C008 H008 108.7 . . ?
C00J C008 C00C 112.09(11) . . ?
C005 C009 H009 120.0 . . ?
C00G C009 C005 120.06(13) . . ?
C00G C009 H009 120.0 . . ?
C007 C00A H00A 119.9 . . ?
C007 C00A C00D 120.16(14) . . ?
C00D C00A H00A 119.9 . . ?
N002 C00B C007 115.58(11) . . ?
N002 C00B H00B 108.4 . . ?
N002 C00B H00C 108.4 . . ?
C007 C00B H00B 108.4 . . ?
C007 C00B H00C 108.4 . . ?
H00B C00B H00C 107.4 . . ?
C003 C00C C008 113.30(12) . . ?
C003 C00C H00D 108.9 . . ?
C003 C00C H00E 108.9 . . ?
C008 C00C H00D 108.9 . . ?
C008 C00C H00E 108.9 . . ?
H00D C00C H00E 107.7 . . ?
C00A C00D H00F 119.7 . . ?
C00G C00D C00A 120.56(14) . . ?
C00G C00D H00F 119.7 . . ?
C003 C00E H00G 119.5 . . ?
C00H C00E C003 121.00(14) . . ?
C00H C00E H00G 119.5 . . ?
C00H C00F H00H 120.1 . . ?
C00H C00F C00I 119.76(14) . . ?
C00I C00F H00H 120.1 . . ?
C009 C00G C00D 119.48(14) . . ?
C009 C00G H00I 120.3 . . ?
C00D C00G H00I 120.3 . . ?
C00E C00H H00J 119.9 . . ?
C00F C00H C00E 120.11(14) . . ?
C00F C00H H00J 119.9 . . ?
C006 C00I H00K 119.9 . . ?
C00F C00I C006 120.11(14) . . ?
C00F C00I H00K 119.9 . . ?
C008 C00J H00L 109.5 . . ?
C008 C00J H00M 109.5 . . ?
C008 C00J H00N 109.5 . . ?
H00L C00J H00M 109.5 . . ?
H00L C00J H00N 109.5 . . ?
H00M C00J H00N 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 C004 C008 C00C 81.32(16) . . . . ?
O001 C004 C008 C00J -41.50(18) . . . . ?
N002 C004 C008 C00C -93.89(14) . . . . ?
N002 C004 C008 C00J 143.29(12) . . . . ?
C003 C006 C00I C00F -1.0(2) . . . . ?
C003 C00E C00H C00F -0.3(2) . . . . ?
C004 N002 C00B C007 107.51(14) . . . . ?
C004 C008 C00C C003 177.22(12) . . . . ?
C005 C007 C00A C00D 0.6(2) . . . . ?
C005 C007 C00B N002 160.39(12) . . . . ?
C005 C009 C00G C00D 0.5(2) . . . . ?
C006 C003 C00C C008 -69.33(18) . . . . ?
C006 C003 C00E C00H -0.1(2) . . . . ?
C007 C005 C009 C00G 0.5(2) . . . . ?
C007 C00A C00D C00G 0.5(2) . . . . ?
C009 C005 C007 C00A -1.0(2) . . . . ?
C009 C005 C007 C00B 176.22(12) . . . . ?
C00A C007 C00B N002 -22.46(19) . . . . ?
C00A C00D C00G C009 -1.0(2) . . . . ?
C00B N002 C004 O001 -7.3(2) . . . . ?
C00B N002 C004 C008 167.90(12) . . . . ?
C00B C007 C00A C00D -176.57(13) . . . . ?
C00C C003 C006 C00I -178.48(13) . . . . ?
C00C C003 C00E C00H 179.12(14) . . . . ?
C00E C003 C006 C00I 0.7(2) . . . . ?
C00E C003 C00C C008 111.50(15) . . . . ?
C00H C00F C00I C006 0.7(2) . . . . ?
C00I C00F C00H C00E 0.0(2) . . . . ?
C00J C008 C00C C003 -59.89(15) . . . . ?

_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 1.584
_oxdiff_exptl_absorpt_empirical_full_min 0.457
