# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ld49p
_database_code_depnum_ccdc_archive 'CCDC 2214774'
loop_
_audit_author_name
_audit_author_address
'Lona Dutta'
;IISER MOHALI
India
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
(E)-4,4-dimethyl-1-(3-nitro-1H-indol-1-yl)-1-phenylpent-1-en-3-one
_chemical_formula_moiety         'C21 H20 N2 O3'
_chemical_formula_sum            'C21 H20 N2 O3'
_chemical_formula_weight         348.39
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.9977(7)
_cell_length_b                   10.0721(7)
_cell_length_c                   10.6301(8)
_cell_angle_alpha                73.343(7)
_cell_angle_beta                 82.375(6)
_cell_angle_gamma                63.636(7)
_cell_volume                     918.83(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      30.8920
_cell_measurement_theta_min      2.8070
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7049
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         2.66
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  23.00   0.30   30.00    --   29.89  54.00-150.00  300
  2  ω    -52.00 -25.00   0.30   30.00    --   29.89  54.00 -60.00   90
  3  ω    -64.00 117.80   0.30   30.00    --   29.89  54.00  90.00  606
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473040000
_diffrn_orient_matrix_UB_12      0.0640618000
_diffrn_orient_matrix_UB_13      0.0248251000
_diffrn_orient_matrix_UB_21      -0.0530677000
_diffrn_orient_matrix_UB_22      -0.0310471000
_diffrn_orient_matrix_UB_23      0.0193543000
_diffrn_orient_matrix_UB_31      0.0348734000
_diffrn_orient_matrix_UB_32      -0.0392989000
_diffrn_orient_matrix_UB_33      0.0621302000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3249
_reflns_number_total             5725
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0648
_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     
'calc w=1/[σ²(Fo²)+(0.0836P)²+0.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
3. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 H3AC(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5)
 H1AC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00D(H00D), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC),
 C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.12147(15) 0.55014(17) 0.80426(18) 0.0799(5) Uani 1 1 d . . .
N002 N 0.23481(15) 0.77523(16) 0.78493(15) 0.0525(4) Uani 1 1 d . . .
C003 C 0.50295(18) 0.65795(19) 0.83451(17) 0.0510(4) Uani 1 1 d . . .
O004 O -0.1639(2) 0.9631(3) 0.9703(3) 0.1131(7) Uani 1 1 d . . .
C005 C 0.37074(18) 0.63765(18) 0.81188(17) 0.0507(4) Uani 1 1 d . . .
C006 C 0.20901(18) 0.89565(19) 0.67047(18) 0.0536(4) Uani 1 1 d . . .
N007 N -0.1310(2) 1.0318(3) 0.8629(3) 0.0872(6) Uani 1 1 d . . .
C008 C 0.2500(2) 0.4799(2) 0.7740(2) 0.0581(4) Uani 1 1 d . A .
C009 C 0.4857(2) 0.7849(2) 0.87471(19) 0.0585(4) Uani 1 1 d . . .
H009 H 0.3905 0.8580 0.8870 0.070 Uiso 1 1 calc R . .
C00A C 0.6475(2) 0.5522(2) 0.8155(2) 0.0620(5) Uani 1 1 d . . .
H00A H 0.6620 0.4676 0.7870 0.074 Uiso 1 1 calc R . .
C00B C 0.37438(19) 0.5028(2) 0.81258(19) 0.0575(4) Uani 1 1 d . . .
H00B H 0.4626 0.4157 0.8396 0.069 Uiso 1 1 calc R . .
C00C C 0.06474(19) 1.01088(19) 0.6795(2) 0.0593(5) Uani 1 1 d . . .
C00D C 0.11280(19) 0.8125(2) 0.8648(2) 0.0595(5) Uani 1 1 d . . .
H00D H 0.1018 0.7517 0.9461 0.071 Uiso 1 1 calc R . .
O00E O -0.2121(2) 1.1633(2) 0.8041(3) 0.1297(9) Uani 1 1 d . . .
C00F C 0.00886(19) 0.9551(2) 0.8045(2) 0.0629(5) Uani 1 1 d . . .
C00G C 0.6099(2) 0.8026(2) 0.8965(2) 0.0678(5) Uani 1 1 d . . .
H00G H 0.5970 0.8878 0.9232 0.081 Uiso 1 1 calc R . .
C00H C 0.7512(2) 0.6967(3) 0.8793(2) 0.0715(6) Uani 1 1 d . . .
H00H H 0.8338 0.7090 0.8951 0.086 Uiso 1 1 calc R . .
C00I C 0.7695(2) 0.5718(3) 0.8386(2) 0.0713(6) Uani 1 1 d . . .
H00I H 0.8652 0.4996 0.8264 0.086 Uiso 1 1 calc R . .
C00J C 0.3006(2) 0.9066(2) 0.5624(2) 0.0693(5) Uani 1 1 d . . .
H00J H 0.3964 0.8300 0.5590 0.083 Uiso 1 1 calc R . .
C00K C 0.2903(2) 0.3658(3) 0.6911(3) 0.0752(6) Uani 1 1 d . . .
C00L C 0.0111(3) 1.1395(2) 0.5728(3) 0.0780(7) Uani 1 1 d . . .
H00L H -0.0843 1.2172 0.5750 0.094 Uiso 1 1 calc R . .
C00M C 0.1011(3) 1.1495(3) 0.4650(3) 0.0879(8) Uani 1 1 d . . .
H00M H 0.0653 1.2345 0.3936 0.105 Uiso 1 1 calc R . .
C00N C 0.2439(3) 1.0363(3) 0.4595(2) 0.0854(7) Uani 1 1 d . . .
H00N H 0.3028 1.0476 0.3855 0.102 Uiso 1 1 calc R . .
C1 C 0.3830(7) 0.2101(6) 0.7531(7) 0.0866(16) Uani 0.50 1 d PU A 1
H1A H 0.4076 0.1490 0.6915 0.130 Uiso 0.50 1 calc PR A 1
H1B H 0.3308 0.1730 0.8267 0.130 Uiso 0.50 1 calc PR A 1
H1C H 0.4729 0.2034 0.7828 0.130 Uiso 0.50 1 calc PR A 1
C2 C 0.3749(8) 0.4345(7) 0.5623(6) 0.0951(16) Uani 0.50 1 d PU A 1
H2A H 0.3854 0.3849 0.4944 0.143 Uiso 0.50 1 calc PR A 1
H2B H 0.4718 0.4156 0.5874 0.143 Uiso 0.50 1 calc PR A 1
H2C H 0.3165 0.5429 0.5304 0.143 Uiso 0.50 1 calc PR A 1
C3 C 0.1446(6) 0.3916(8) 0.6310(8) 0.1057(18) Uani 0.50 1 d PU A 1
H3A H 0.0922 0.4978 0.5863 0.159 Uiso 0.50 1 calc PR A 1
H3B H 0.0824 0.3629 0.6998 0.159 Uiso 0.50 1 calc PR A 1
H3C H 0.1690 0.3300 0.5699 0.159 Uiso 0.50 1 calc PR A 1
C3A C 0.1923(8) 0.2731(8) 0.7530(8) 0.122(2) Uani 0.50 1 d PU A 2
H3AA H 0.0889 0.3391 0.7333 0.183 Uiso 0.50 1 calc PR A 2
H3AB H 0.2053 0.2376 0.8465 0.183 Uiso 0.50 1 calc PR A 2
H3AC H 0.2238 0.1869 0.7165 0.183 Uiso 0.50 1 calc PR A 2
C2A C 0.2666(10) 0.4327(8) 0.5575(7) 0.119(2) Uani 0.50 1 d PU A 2
H2AA H 0.3253 0.4896 0.5257 0.179 Uiso 0.50 1 calc PR A 2
H2AB H 0.1628 0.5006 0.5423 0.179 Uiso 0.50 1 calc PR A 2
H2AC H 0.2954 0.3542 0.5121 0.179 Uiso 0.50 1 calc PR A 2
C1A C 0.4503(7) 0.2356(7) 0.7203(8) 0.100(2) Uani 0.50 1 d PU A 2
H1AA H 0.4673 0.1603 0.6741 0.151 Uiso 0.50 1 calc PR A 2
H1AB H 0.4605 0.1884 0.8129 0.151 Uiso 0.50 1 calc PR A 2
H1AC H 0.5219 0.2777 0.6919 0.151 Uiso 0.50 1 calc PR A 2


_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 C008 1.212(2) . ?
N002 C005 1.433(2) . ?
N002 C006 1.406(2) . ?
N002 C00D 1.361(2) . ?
C003 C005 1.483(2) . ?
C003 C009 1.395(2) . ?
C003 C00A 1.394(2) . ?
O004 N007 1.241(3) . ?
C005 C00B 1.341(2) . ?
C006 C00C 1.406(2) . ?
C006 C00J 1.381(3) . ?
N007 O00E 1.228(3) . ?
N007 C00F 1.422(3) . ?
C008 C00B 1.487(2) . ?
C008 C00K 1.528(3) . ?
C009 H009 0.9300 . ?
C009 C00G 1.387(3) . ?
C00A H00A 0.9300 . ?
C00A C00I 1.380(3) . ?
C00B H00B 0.9300 . ?
C00C C00F 1.430(3) . ?
C00C C00L 1.399(3) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.370(3) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.368(3) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.375(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.382(3) . ?
C00K C1 1.425(6) . ?
C00K C2 1.655(7) . ?
C00K C3 1.553(5) . ?
C00K C3A 1.598(6) . ?
C00K C2A 1.388(7) . ?
C00K C1A 1.552(6) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.368(4) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.382(4) . ?
C00N H00N 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 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
C006 N002 C005 124.31(15) . . ?
C00D N002 C005 126.41(16) . . ?
C00D N002 C006 109.27(15) . . ?
C009 C003 C005 120.63(15) . . ?
C00A C003 C005 121.34(16) . . ?
C00A C003 C009 118.03(16) . . ?
N002 C005 C003 115.27(14) . . ?
C00B C005 N002 120.68(15) . . ?
C00B C005 C003 124.03(15) . . ?
C00C C006 N002 107.99(17) . . ?
C00J C006 N002 129.28(16) . . ?
C00J C006 C00C 122.70(18) . . ?
O004 N007 C00F 118.5(2) . . ?
O00E N007 O004 123.7(2) . . ?
O00E N007 C00F 117.8(3) . . ?
O001 C008 C00B 122.05(17) . . ?
O001 C008 C00K 120.81(17) . . ?
C00B C008 C00K 117.12(16) . . ?
C003 C009 H009 119.8 . . ?
C00G C009 C003 120.30(17) . . ?
C00G C009 H009 119.8 . . ?
C003 C00A H00A 119.7 . . ?
C00I C00A C003 120.61(18) . . ?
C00I C00A H00A 119.7 . . ?
C005 C00B C008 125.83(16) . . ?
C005 C00B H00B 117.1 . . ?
C008 C00B H00B 117.1 . . ?
C006 C00C C00F 104.95(16) . . ?
C00L C00C C006 118.2(2) . . ?
C00L C00C C00F 136.78(19) . . ?
N002 C00D H00D 126.0 . . ?
N002 C00D C00F 108.06(18) . . ?
C00F C00D H00D 126.0 . . ?
N007 C00F C00C 127.2(2) . . ?
C00D C00F N007 123.1(2) . . ?
C00D C00F C00C 109.70(16) . . ?
C009 C00G H00G 119.5 . . ?
C00H C00G C009 121.02(19) . . ?
C00H C00G H00G 119.5 . . ?
C00G C00H H00H 120.4 . . ?
C00G C00H C00I 119.16(18) . . ?
C00I C00H H00H 120.4 . . ?
C00A C00I H00I 119.6 . . ?
C00H C00I C00A 120.87(19) . . ?
C00H C00I H00I 119.6 . . ?
C006 C00J H00J 121.4 . . ?
C006 C00J C00N 117.2(2) . . ?
C00N C00J H00J 121.4 . . ?
C008 C00K C2 102.5(2) . . ?
C008 C00K C3 108.4(2) . . ?
C008 C00K C3A 104.2(3) . . ?
C008 C00K C1A 111.9(3) . . ?
C1 C00K C008 115.8(3) . . ?
C1 C00K C2 111.3(4) . . ?
C1 C00K C3 114.7(4) . . ?
C1 C00K C3A 69.1(4) . . ?
C1 C00K C1A 31.8(3) . . ?
C3 C00K C2 102.7(4) . . ?
C3 C00K C3A 54.8(4) . . ?
C3A C00K C2 149.5(4) . . ?
C2A C00K C008 114.3(3) . . ?
C2A C00K C1 127.3(5) . . ?
C2A C00K C2 41.2(4) . . ?
C2A C00K C3 61.5(5) . . ?
C2A C00K C3A 112.7(5) . . ?
C2A C00K C1A 111.9(5) . . ?
C1A C00K C2 82.4(4) . . ?
C1A C00K C3 137.2(4) . . ?
C1A C00K C3A 100.7(4) . . ?
C00C C00L H00L 120.5 . . ?
C00M C00L C00C 119.0(2) . . ?
C00M C00L H00L 120.5 . . ?
C00L C00M H00M 119.2 . . ?
C00L C00M C00N 121.7(2) . . ?
C00N C00M H00M 119.2 . . ?
C00J C00N C00M 121.1(3) . . ?
C00J C00N H00N 119.5 . . ?
C00M C00N H00N 119.5 . . ?
C00K C1 H1A 109.5 . . ?
C00K C1 H1B 109.5 . . ?
C00K C1 H1C 109.5 . . ?
C00K C2 H2A 109.5 . . ?
C00K C2 H2B 109.5 . . ?
C00K C2 H2C 109.5 . . ?
C00K C3 H3A 109.5 . . ?
C00K C3 H3B 109.5 . . ?
C00K C3 H3C 109.5 . . ?
C00K C3A H3AA 109.5 . . ?
C00K C3A H3AB 109.5 . . ?
C00K C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C00K C2A H2AA 109.5 . . ?
C00K C2A H2AB 109.5 . . ?
C00K C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C00K C1A H1AA 109.5 . . ?
C00K C1A H1AB 109.5 . . ?
C00K C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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 C008 C00B C005 -40.7(3) . . . . ?
O001 C008 C00K C1 -116.7(4) . . . . ?
O001 C008 C00K C2 121.9(3) . . . . ?
O001 C008 C00K C3 13.8(4) . . . . ?
O001 C008 C00K C3A -43.3(4) . . . . ?
O001 C008 C00K C2A 80.1(5) . . . . ?
O001 C008 C00K C1A -151.3(4) . . . . ?
N002 C005 C00B C008 6.6(3) . . . . ?
N002 C006 C00C C00F 1.35(18) . . . . ?
N002 C006 C00C C00L -176.62(15) . . . . ?
N002 C006 C00J C00N 176.90(18) . . . . ?
N002 C00D C00F N007 -177.87(16) . . . . ?
N002 C00D C00F C00C 1.2(2) . . . . ?
C003 C005 C00B C008 -171.75(17) . . . . ?
C003 C009 C00G C00H -0.1(3) . . . . ?
C003 C00A C00I C00H -0.7(3) . . . . ?
O004 N007 C00F C00C 177.0(2) . . . . ?
O004 N007 C00F C00D -4.1(3) . . . . ?
C005 N002 C006 C00C -179.39(14) . . . . ?
C005 N002 C006 C00J 2.3(3) . . . . ?
C005 N002 C00D C00F 178.34(15) . . . . ?
C005 C003 C009 C00G 179.59(17) . . . . ?
C005 C003 C00A C00I -179.18(18) . . . . ?
C006 N002 C005 C003 67.5(2) . . . . ?
C006 N002 C005 C00B -110.9(2) . . . . ?
C006 N002 C00D C00F -0.3(2) . . . . ?
C006 C00C C00F N007 177.45(18) . . . . ?
C006 C00C C00F C00D -1.60(19) . . . . ?
C006 C00C C00L C00M -0.9(3) . . . . ?
C006 C00J C00N C00M -0.3(3) . . . . ?
C009 C003 C005 N002 22.7(2) . . . . ?
C009 C003 C005 C00B -158.92(19) . . . . ?
C009 C003 C00A C00I 1.3(3) . . . . ?
C009 C00G C00H C00I 0.7(3) . . . . ?
C00A C003 C005 N002 -156.83(17) . . . . ?
C00A C003 C005 C00B 21.6(3) . . . . ?
C00A C003 C009 C00G -0.9(3) . . . . ?
C00B C008 C00K C1 64.6(4) . . . . ?
C00B C008 C00K C2 -56.8(3) . . . . ?
C00B C008 C00K C3 -164.9(4) . . . . ?
C00B C008 C00K C3A 138.0(4) . . . . ?
C00B C008 C00K C2A -98.5(5) . . . . ?
C00B C008 C00K C1A 30.0(4) . . . . ?
C00C C006 C00J C00N -1.2(3) . . . . ?
C00C C00L C00M C00N -0.6(4) . . . . ?
C00D N002 C005 C003 -110.96(19) . . . . ?
C00D N002 C005 C00B 70.6(2) . . . . ?
C00D N002 C006 C00C -0.67(19) . . . . ?
C00D N002 C006 C00J -179.00(19) . . . . ?
O00E N007 C00F C00C -3.4(3) . . . . ?
O00E N007 C00F C00D 175.6(2) . . . . ?
C00F C00C C00L C00M -178.1(2) . . . . ?
C00G C00H C00I C00A -0.3(3) . . . . ?
C00J C006 C00C C00F 179.81(18) . . . . ?
C00J C006 C00C C00L 1.8(3) . . . . ?
C00K C008 C00B C005 138.0(2) . . . . ?
C00L C00C C00F N007 -5.2(3) . . . . ?
C00L C00C C00F C00D 175.8(2) . . . . ?
C00L C00M C00N C00J 1.2(4) . . . . ?


_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 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.800
