# Electronic Supplementary Material (ESI) 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_xrf070623c_auto
_database_code_depnum_ccdc_archive 'CCDC 2321853'
loop_
_audit_author_name
_audit_author_address
'Malleswara Kuram'
; CDRI
India
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_audit_creation_date             2023-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 N2 O'
_chemical_formula_sum            'C23 H22 N2 O'
_chemical_formula_weight         342.42
_chemical_absolute_configuration ?
_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   10.0123(6)
_cell_length_b                   18.3467(8)
_cell_length_c                   10.1070(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1856.58(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      75.6450
_cell_measurement_theta_min      2.3920
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.886
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5512
_diffrn_reflns_point_group_measured_fraction_full 1.759
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.886
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -157.00 -90.00   0.50    0.17    --  -91.75 -44.00 -90.00  134
  2  ω   -142.00 -95.00   0.50    0.17    --  -91.75-111.00  46.00   94
  3  ω    -18.00  10.00   0.50    0.05    --  -47.33  19.00 150.00   56
  4  ω    -20.00  28.00   0.50    0.05    --  -47.33  19.00   0.00   96
  5  ω    -77.00 -17.00   0.50    0.05    --  -47.33 125.00-180.00  120
  6  ω   -162.00 -87.00   0.50    0.17    --  -91.75 -99.00-180.00  150
  7  ω    -77.00 -51.00   0.50    0.17    --  -91.75 111.00 140.00   52
  8  ω     38.00  64.00   0.50    0.17    --  109.61 -57.00 120.00   52
  9  ω     43.00  68.00   0.50    0.17    --  109.61 -57.00 -90.00   50
 10  ω     38.00  68.00   0.50    0.17    --  109.61 -57.00  60.00   60
;
_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      -0.1298363000
_diffrn_orient_matrix_UB_12      -0.0446907000
_diffrn_orient_matrix_UB_13      -0.0097051000
_diffrn_orient_matrix_UB_21      -0.0251992000
_diffrn_orient_matrix_UB_22      0.0121625000
_diffrn_orient_matrix_UB_23      0.1487031000
_diffrn_orient_matrix_UB_31      -0.0785181000
_diffrn_orient_matrix_UB_32      0.0700952000
_diffrn_orient_matrix_UB_33      -0.0319403000
_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         0.583
_reflns_Friedel_fraction_full    0.614
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                2384
_reflns_number_total             2664
_reflns_odcompleteness_completeness 88.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.095
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       0.0055(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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.049
_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)+(0.0489P)²+0.0522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00G(H00G,H00H), C00I(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00F),
 C00H(H00I), C00J(H00L), C00K(H00M), C00L(H00N), C00M(H00O), C00N(H00P),
 C00O(H00Q), C00P(H00R), C00Q(H00S)
;
_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 0.6024(2) 0.74136(12) 0.27430(18) 0.0738(6) Uani 1 1 d . . . . .
N002 N 0.5978(2) 0.74603(10) 0.4984(2) 0.0556(5) Uani 1 1 d . . . . .
N003 N 0.4294(2) 0.62334(10) 0.4895(2) 0.0581(5) Uani 1 1 d . . . . .
C004 C 0.5515(3) 0.72443(12) 0.3805(3) 0.0551(6) Uani 1 1 d . . . . .
C005 C 0.3030(3) 0.72834(12) 0.3916(2) 0.0525(5) Uani 1 1 d . . . . .
C006 C 0.4251(3) 0.67792(12) 0.3847(3) 0.0527(5) Uani 1 1 d . . . . .
H006 H 0.419906 0.651621 0.300452 0.063 Uiso 1 1 calc R U . . .
C007 C 0.2954(3) 0.79059(14) 0.3144(3) 0.0652(7) Uani 1 1 d . . . . .
H007 H 0.364795 0.801798 0.256699 0.078 Uiso 1 1 calc R U . . .
C008 C 0.1964(3) 0.71292(16) 0.4745(3) 0.0691(7) Uani 1 1 d . . . . .
H008 H 0.198260 0.670984 0.526142 0.083 Uiso 1 1 calc R U . . .
C009 C 0.3951(3) 0.55095(13) 0.4625(2) 0.0563(6) Uani 1 1 d . . . . .
C00A C 0.2749(4) 0.46085(16) 0.3369(3) 0.0796(9) Uani 1 1 d . . . . .
H00A H 0.216432 0.449656 0.268291 0.096 Uiso 1 1 calc R U . . .
C00B C 0.1857(4) 0.83631(15) 0.3220(4) 0.0800(9) Uani 1 1 d . . . . .
H00B H 0.182191 0.877998 0.269777 0.096 Uiso 1 1 calc R U . . .
C00C C 0.3081(3) 0.53303(15) 0.3606(3) 0.0692(7) Uani 1 1 d . . . . .
H00C H 0.271913 0.569637 0.308030 0.083 Uiso 1 1 calc R U . . .
C00D C 0.7097(3) 0.79605(14) 0.5107(3) 0.0645(7) Uani 1 1 d . . . . .
H00D H 0.750016 0.803199 0.424406 0.077 Uiso 1 1 calc R U . . .
H00E H 0.776536 0.774831 0.568461 0.077 Uiso 1 1 calc R U . . .
C00E C 0.4465(4) 0.49400(14) 0.5392(3) 0.0693(8) Uani 1 1 d . . . . .
H00F H 0.505274 0.504224 0.607964 0.083 Uiso 1 1 calc R U . . .
C00F C 0.6666(3) 0.86920(14) 0.5659(3) 0.0625(7) Uani 1 1 d . . . . .
C00G C 0.5086(3) 0.63891(14) 0.6067(2) 0.0625(7) Uani 1 1 d . . . . .
H00G H 0.593550 0.613662 0.601080 0.075 Uiso 1 1 calc R U . . .
H00H H 0.462100 0.621540 0.684760 0.075 Uiso 1 1 calc R U . . .
C00H C 0.0874(4) 0.75897(18) 0.4815(3) 0.0797(9) Uani 1 1 d . . . . .
H00I H 0.017013 0.747900 0.538122 0.096 Uiso 1 1 calc R U . . .
C00I C 0.5324(3) 0.71966(15) 0.6182(3) 0.0641(7) Uani 1 1 d . . . . .
H00J H 0.447907 0.744709 0.630298 0.077 Uiso 1 1 calc R U . . .
H00K H 0.588189 0.729647 0.694547 0.077 Uiso 1 1 calc R U . . .
C00J C 0.0822(4) 0.82059(16) 0.4059(4) 0.0804(9) Uani 1 1 d . . . . .
H00L H 0.008975 0.851637 0.411358 0.096 Uiso 1 1 calc R U . . .
C00K C 0.7332(4) 0.89951(15) 0.6718(3) 0.0770(9) Uani 1 1 d . . . . .
H00M H 0.804806 0.874929 0.709774 0.092 Uiso 1 1 calc R U . . .
C00L C 0.3263(4) 0.40603(16) 0.4121(3) 0.0813(10) Uani 1 1 d . . . . .
H00N H 0.304268 0.357755 0.394445 0.098 Uiso 1 1 calc R U . . .
C00M C 0.4105(4) 0.42284(16) 0.5136(3) 0.0797(9) Uani 1 1 d . . . . .
H00O H 0.444338 0.385680 0.566495 0.096 Uiso 1 1 calc R U . . .
C00N C 0.5600(4) 0.90639(17) 0.5125(4) 0.0841(9) Uani 1 1 d . . . . .
H00P H 0.513359 0.886240 0.441835 0.101 Uiso 1 1 calc R U . . .
C00O C 0.5216(5) 0.97328(18) 0.5625(4) 0.1011(13) Uani 1 1 d . . . . .
H00Q H 0.449630 0.997981 0.525388 0.121 Uiso 1 1 calc R U . . .
C00P C 0.6940(6) 0.96645(19) 0.7218(5) 0.1030(13) Uani 1 1 d . . . . .
H00R H 0.739209 0.986452 0.793465 0.124 Uiso 1 1 calc R U . . .
C00Q C 0.5899(5) 1.00314(19) 0.6669(5) 0.1045(14) Uani 1 1 d . . . . .
H00S H 0.564990 1.048418 0.700134 0.125 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 1.228(3) . ?
N002 C004 1.339(3) . ?
N002 C00D 1.454(3) . ?
N002 C00I 1.459(4) . ?
N003 C006 1.458(3) . ?
N003 C009 1.399(3) . ?
N003 C00G 1.454(3) . ?
C004 C006 1.528(4) . ?
C005 C006 1.534(3) . ?
C005 C007 1.386(4) . ?
C005 C008 1.386(4) . ?
C006 H006 0.9800 . ?
C007 H007 0.9300 . ?
C007 C00B 1.384(5) . ?
C008 H008 0.9300 . ?
C008 C00H 1.382(4) . ?
C009 C00C 1.388(4) . ?
C009 C00E 1.399(4) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.386(4) . ?
C00A C00L 1.362(5) . ?
C00B H00B 0.9300 . ?
C00B C00J 1.370(6) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00D C00F 1.516(4) . ?
C00E H00F 0.9300 . ?
C00E C00M 1.379(4) . ?
C00F C00K 1.378(4) . ?
C00F C00N 1.377(5) . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00G C00I 1.505(4) . ?
C00H H00I 0.9300 . ?
C00H C00J 1.365(5) . ?
C00I H00J 0.9700 . ?
C00I H00K 0.9700 . ?
C00J H00L 0.9300 . ?
C00K H00M 0.9300 . ?
C00K C00P 1.385(5) . ?
C00L H00N 0.9300 . ?
C00L C00M 1.364(5) . ?
C00M H00O 0.9300 . ?
C00N H00P 0.9300 . ?
C00N C00O 1.382(5) . ?
C00O H00Q 0.9300 . ?
C00O C00Q 1.372(6) . ?
C00P H00R 0.9300 . ?
C00P C00Q 1.359(6) . ?
C00Q H00S 0.9300 . ?

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 C00D 121.9(2) . . ?
C004 N002 C00I 119.1(2) . . ?
C00D N002 C00I 119.0(2) . . ?
C009 N003 C006 120.2(2) . . ?
C009 N003 C00G 118.7(2) . . ?
C00G N003 C006 118.25(19) . . ?
O001 C004 N002 124.1(3) . . ?
O001 C004 C006 120.6(2) . . ?
N002 C004 C006 115.3(2) . . ?
C007 C005 C006 121.0(2) . . ?
C007 C005 C008 117.8(3) . . ?
C008 C005 C006 121.2(2) . . ?
N003 C006 C004 112.3(2) . . ?
N003 C006 C005 113.9(2) . . ?
N003 C006 H006 107.1 . . ?
C004 C006 C005 108.96(18) . . ?
C004 C006 H006 107.1 . . ?
C005 C006 H006 107.1 . . ?
C005 C007 H007 119.6 . . ?
C00B C007 C005 120.8(3) . . ?
C00B C007 H007 119.6 . . ?
C005 C008 H008 119.5 . . ?
C00H C008 C005 121.0(3) . . ?
C00H C008 H008 119.5 . . ?
N003 C009 C00E 120.7(2) . . ?
C00C C009 N003 121.6(2) . . ?
C00C C009 C00E 117.7(2) . . ?
C00C C00A H00A 119.4 . . ?
C00L C00A H00A 119.4 . . ?
C00L C00A C00C 121.2(3) . . ?
C007 C00B H00B 119.8 . . ?
C00J C00B C007 120.5(3) . . ?
C00J C00B H00B 119.8 . . ?
C009 C00C H00C 119.8 . . ?
C00A C00C C009 120.4(3) . . ?
C00A C00C H00C 119.8 . . ?
N002 C00D H00D 109.3 . . ?
N002 C00D H00E 109.3 . . ?
N002 C00D C00F 111.8(2) . . ?
H00D C00D H00E 107.9 . . ?
C00F C00D H00D 109.3 . . ?
C00F C00D H00E 109.3 . . ?
C009 C00E H00F 119.8 . . ?
C00M C00E C009 120.5(3) . . ?
C00M C00E H00F 119.8 . . ?
C00K C00F C00D 120.4(3) . . ?
C00N C00F C00D 121.0(3) . . ?
C00N C00F C00K 118.7(3) . . ?
N003 C00G H00G 109.7 . . ?
N003 C00G H00H 109.7 . . ?
N003 C00G C00I 110.0(2) . . ?
H00G C00G H00H 108.2 . . ?
C00I C00G H00G 109.7 . . ?
C00I C00G H00H 109.7 . . ?
C008 C00H H00I 119.8 . . ?
C00J C00H C008 120.5(3) . . ?
C00J C00H H00I 119.8 . . ?
N002 C00I C00G 109.4(2) . . ?
N002 C00I H00J 109.8 . . ?
N002 C00I H00K 109.8 . . ?
C00G C00I H00J 109.8 . . ?
C00G C00I H00K 109.8 . . ?
H00J C00I H00K 108.2 . . ?
C00B C00J H00L 120.3 . . ?
C00H C00J C00B 119.5(3) . . ?
C00H C00J H00L 120.3 . . ?
C00F C00K H00M 119.9 . . ?
C00F C00K C00P 120.3(4) . . ?
C00P C00K H00M 119.9 . . ?
C00A C00L H00N 120.4 . . ?
C00A C00L C00M 119.1(3) . . ?
C00M C00L H00N 120.4 . . ?
C00E C00M H00O 119.4 . . ?
C00L C00M C00E 121.1(3) . . ?
C00L C00M H00O 119.4 . . ?
C00F C00N H00P 119.6 . . ?
C00F C00N C00O 120.8(3) . . ?
C00O C00N H00P 119.6 . . ?
C00N C00O H00Q 120.1 . . ?
C00Q C00O C00N 119.8(4) . . ?
C00Q C00O H00Q 120.1 . . ?
C00K C00P H00R 119.7 . . ?
C00Q C00P C00K 120.5(4) . . ?
C00Q C00P H00R 119.7 . . ?
C00O C00Q H00S 120.1 . . ?
C00P C00Q C00O 119.9(3) . . ?
C00P C00Q H00S 120.1 . . ?

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
O001 C004 C006 N003 139.2(2) . . . . ?
O001 C004 C006 C005 -93.7(3) . . . . ?
N002 C004 C006 N003 -42.6(3) . . . . ?
N002 C004 C006 C005 84.5(2) . . . . ?
N002 C00D C00F C00K 129.2(3) . . . . ?
N002 C00D C00F C00N -50.3(4) . . . . ?
N003 C009 C00C C00A -179.4(3) . . . . ?
N003 C009 C00E C00M 178.9(3) . . . . ?
N003 C00G C00I N002 -57.2(3) . . . . ?
C004 N002 C00D C00F 112.0(3) . . . . ?
C004 N002 C00I C00G 45.6(3) . . . . ?
C005 C007 C00B C00J -0.3(5) . . . . ?
C005 C008 C00H C00J 0.4(5) . . . . ?
C006 N003 C009 C00C -26.6(4) . . . . ?
C006 N003 C009 C00E 154.3(3) . . . . ?
C006 N003 C00G C00I 20.1(4) . . . . ?
C006 C005 C007 C00B -179.3(3) . . . . ?
C006 C005 C008 C00H 179.2(3) . . . . ?
C007 C005 C006 N003 168.7(2) . . . . ?
C007 C005 C006 C004 42.5(3) . . . . ?
C007 C005 C008 C00H -1.2(4) . . . . ?
C007 C00B C00J C00H -0.6(5) . . . . ?
C008 C005 C006 N003 -11.8(3) . . . . ?
C008 C005 C006 C004 -138.0(3) . . . . ?
C008 C005 C007 C00B 1.1(4) . . . . ?
C008 C00H C00J C00B 0.5(5) . . . . ?
C009 N003 C006 C004 -132.3(2) . . . . ?
C009 N003 C006 C005 103.3(3) . . . . ?
C009 N003 C00G C00I -179.1(2) . . . . ?
C009 C00E C00M C00L 1.1(5) . . . . ?
C00A C00L C00M C00E -1.4(5) . . . . ?
C00C C009 C00E C00M -0.3(4) . . . . ?
C00C C00A C00L C00M 0.9(5) . . . . ?
C00D N002 C004 O001 3.9(4) . . . . ?
C00D N002 C004 C006 -174.2(2) . . . . ?
C00D N002 C00I C00G -135.5(3) . . . . ?
C00D C00F C00K C00P 179.8(3) . . . . ?
C00D C00F C00N C00O -179.6(3) . . . . ?
C00E C009 C00C C00A -0.3(4) . . . . ?
C00F C00K C00P C00Q -0.3(6) . . . . ?
C00F C00N C00O C00Q -0.2(7) . . . . ?
C00G N003 C006 C004 28.2(3) . . . . ?
C00G N003 C006 C005 -96.2(3) . . . . ?
C00G N003 C009 C00C 173.0(3) . . . . ?
C00G N003 C009 C00E -6.1(4) . . . . ?
C00I N002 C004 O001 -177.3(3) . . . . ?
C00I N002 C004 C006 4.7(3) . . . . ?
C00I N002 C00D C00F -66.8(3) . . . . ?
C00K C00F C00N C00O 0.9(5) . . . . ?
C00K C00P C00Q C00O 1.0(7) . . . . ?
C00L C00A C00C C009 0.0(5) . . . . ?
C00N C00F C00K C00P -0.7(5) . . . . ?
C00N C00O C00Q C00P -0.8(7) . . . . ?

_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 1.884
_oxdiff_exptl_absorpt_empirical_full_min 0.473
