# Electronic Supplementary Material (ESI) for ChemComm.
# 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_exter107
_database_code_depnum_ccdc_archive 'CCDC 2218367'
loop_
_audit_author_name
_audit_author_address
'Mahesh Rathod'
;Facility of SC XRD, School of Chemistry (SoC), University of Hyderabad (UoH), Gachibowli, Hyderabad
India
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
2-(1H-indol-2-yl)-5-methyl-4,5-dihydro-1,3-selenazole
_chemical_formula_moiety         'C12 H12 N2 Se'
_chemical_formula_sum            'C12 H12 N2 Se'
_chemical_formula_weight         263.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Se'
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'
Se Se -0.0929 2.2259 '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                   14.9055(7)
_cell_length_b                   11.0509(5)
_cell_length_c                   14.9065(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.625(5)
_cell_angle_gamma                90
_cell_volume                     2375.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    299.38(17)
_cell_measurement_theta_max      26.2900
_cell_measurement_theta_min      2.2040
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1817
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.970
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.38(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00   8.00   0.50   10.00    --  -14.97 -29.00  17.00   70
  2  ω    -36.00  10.00   0.50   10.00    --  -14.97 -94.00   0.00   92
  3  ω    -58.00  42.00   0.50   10.00    --   16.22 -29.00  17.00  200
  4  ω    -37.00  20.00   0.50   10.00    --  -14.97 -94.00 120.00  114
  5  ω    -41.00  59.00   0.50   10.00    --  -14.97  29.00 179.00  200
  6  ω    -69.00 -43.00   0.50   10.00    --  -14.97 -29.00  17.00   52
  7  ω    -85.00  10.00   0.50   10.00    --  -14.97 -45.00   0.00  190
  8  ω    -66.00 -10.00   0.50   10.00    --  -14.97 125.00   0.00  112
  9  ω    -56.00 -30.00   0.50   10.00    --  -14.97 125.00  30.00   52
 10  ω    -66.00 -12.00   0.50   10.00    --  -14.97 125.00 120.00  108
 11  ω    -10.00  90.00   0.50   10.00    --   16.22  29.00 179.00  200
 12  ω    -63.00 -11.00   0.50   10.00    --  -14.97 125.00 -60.00  104
 13  ω    -58.00 -17.00   0.50   10.00    --  -14.97 125.00-120.00   82
 14  ω     -7.00  50.00   0.50   10.00    --   16.22  45.00-150.00  114
 15  ω     58.00  84.00   0.50   10.00    --   16.22  45.00-150.00   52
 16  ω     45.00  85.00   0.50   10.00    --   16.22  45.00-180.00   80
 17  ω    -84.00 -51.00   0.50   10.00    --  -14.97 -61.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176504000
_diffrn_orient_matrix_UB_12      -0.0039186000
_diffrn_orient_matrix_UB_13      -0.0398408000
_diffrn_orient_matrix_UB_21      0.0420625000
_diffrn_orient_matrix_UB_22      0.0270684000
_diffrn_orient_matrix_UB_23      0.0249499000
_diffrn_orient_matrix_UB_31      0.0183809000
_diffrn_orient_matrix_UB_32      -0.0580997000
_diffrn_orient_matrix_UB_33      0.0143625000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2621
_reflns_number_total             4984
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.1466
_refine_ls_restrained_S_all      1.036
_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)+(0.1399P)²+55.2164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3745
_refine_ls_wR_factor_ref         0.4123
_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:
 C00H(H00H), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00O(H00K,H00O)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), N004(H004), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00T(H00T,H00U,H00V), C00U(H00C,H00D,H00E)
;
_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
Se01 Se 0.52928(17) 0.89366(17) 0.88946(15) 0.0758(7) Uani 1 1 d . . . . .
Se02 Se 0.63511(14) 0.16634(16) 0.78269(16) 0.0714(7) Uani 1 1 d . . . . .
N003 N 0.5510(8) 0.6516(10) 0.6823(8) 0.043(3) Uani 1 1 d . . . . .
H003 H 0.547539 0.579032 0.701947 0.052 Uiso 1 1 calc R . . . .
N004 N 0.4258(8) 0.4084(11) 0.8022(9) 0.051(3) Uani 1 1 d . . . . .
H004 H 0.445581 0.480653 0.797586 0.061 Uiso 1 1 calc R . . . .
N005 N 0.4970(10) 0.6509(13) 0.8535(9) 0.060(4) Uani 1 1 d . . . . .
N006 N 0.6006(9) 0.4063(12) 0.7507(11) 0.061(4) Uani 1 1 d . . . . .
C007 C 0.5710(10) 0.6836(14) 0.6005(11) 0.048(4) Uani 1 1 d . . . . .
C008 C 0.5600(10) 0.3071(13) 0.7680(11) 0.048(4) Uani 1 1 d . . . . .
C009 C 0.3387(10) 0.2516(15) 0.8207(10) 0.047(3) Uani 1 1 d . . . . .
C00A C 0.5377(10) 0.7547(14) 0.7267(11) 0.048(4) Uani 1 1 d . . . . .
C00B C 0.3446(10) 0.3777(14) 0.8240(10) 0.048(4) Uani 1 1 d . . . . .
C00C C 0.4696(11) 0.3036(13) 0.7890(11) 0.050(4) Uani 1 1 d . . . . .
C00D C 0.5711(11) 0.8103(15) 0.5934(11) 0.052(4) Uani 1 1 d . . . . .
C00E C 0.5184(10) 0.7487(14) 0.8167(11) 0.051(4) Uani 1 1 d . . . . .
C00F C 0.5489(10) 0.8540(14) 0.6753(11) 0.052(4) Uani 1 1 d . . . . .
H00F H 0.543134 0.934627 0.690902 0.062 Uiso 1 1 calc R . . . .
C00G C 0.6104(13) 0.789(2) 0.4499(15) 0.077(6) Uani 1 1 d . . . . .
H00G H 0.622358 0.825597 0.397767 0.092 Uiso 1 1 calc R . . . .
C00H C 0.4631(15) 0.8009(17) 0.9611(12) 0.071(5) Uani 1 1 d . . . . .
H00H H 0.485992 0.822277 1.026749 0.086 Uiso 1 1 calc R . . . .
C00I C 0.5917(11) 0.6128(16) 0.5319(13) 0.062(4) Uani 1 1 d . . . . .
H00I H 0.591716 0.528915 0.536509 0.074 Uiso 1 1 calc R . . . .
C00J C 0.4219(12) 0.2059(17) 0.7985(10) 0.060(4) Uani 1 1 d . . . . .
H00J H 0.437954 0.125545 0.792411 0.071 Uiso 1 1 calc R . . . .
C00K C 0.4866(17) 0.6713(15) 0.9479(13) 0.078(6) Uani 1 1 d . . . . .
H00A H 0.543853 0.650210 0.992637 0.094 Uiso 1 1 calc R . . . .
H00B H 0.437837 0.619461 0.958706 0.094 Uiso 1 1 calc R . . . .
C00L C 0.7118(11) 0.2560(18) 0.7176(13) 0.067(5) Uani 1 1 d . . . . .
H00L H 0.777321 0.235722 0.742714 0.080 Uiso 1 1 calc R . . . .
C00M C 0.2612(13) 0.1922(18) 0.8406(13) 0.071(5) Uani 1 1 d . . . . .
H00M H 0.256294 0.108323 0.837122 0.085 Uiso 1 1 calc R . . . .
C00N C 0.2755(12) 0.444(2) 0.8444(13) 0.072(5) Uani 1 1 d . . . . .
H00N H 0.278461 0.528558 0.846004 0.086 Uiso 1 1 calc R . . . .
C00O C 0.6931(12) 0.3891(16) 0.7413(15) 0.068(5) Uani 1 1 d . . . . .
H00K H 0.736844 0.411829 0.798834 0.081 Uiso 1 1 calc R . . . .
H00O H 0.703243 0.441783 0.692799 0.081 Uiso 1 1 calc R . . . .
C00P C 0.2012(14) 0.384(2) 0.8628(15) 0.084(6) Uani 1 1 d . . . . .
H00P H 0.152923 0.429497 0.874492 0.101 Uiso 1 1 calc R . . . .
C00Q C 0.1946(13) 0.259(3) 0.8646(14) 0.084(7) Uani 1 1 d . . . . .
H00Q H 0.145547 0.221796 0.881984 0.101 Uiso 1 1 calc R . . . .
C00R C 0.5913(14) 0.862(2) 0.5172(14) 0.086(6) Uani 1 1 d . . . . .
H00R H 0.592078 0.945310 0.511312 0.103 Uiso 1 1 calc R . . . .
C00S C 0.6123(13) 0.668(2) 0.4564(13) 0.078(6) Uani 1 1 d . . . . .
H00S H 0.627517 0.621760 0.410331 0.093 Uiso 1 1 calc R . . . .
C00T C 0.6843(17) 0.235(2) 0.6167(16) 0.104(8) Uani 1 1 d . . . . .
H00T H 0.691758 0.150520 0.604437 0.155 Uiso 1 1 calc GR . . . .
H00U H 0.722660 0.282327 0.587381 0.155 Uiso 1 1 calc GR . . . .
H00V H 0.620580 0.257407 0.592659 0.155 Uiso 1 1 calc GR . . . .
C00U C 0.3573(19) 0.823(2) 0.9305(17) 0.111(8) Uani 1 1 d . . . . .
H00C H 0.345692 0.907651 0.916972 0.166 Uiso 1 1 calc GR . . . .
H00D H 0.329645 0.799798 0.979448 0.166 Uiso 1 1 calc GR . . . .
H00E H 0.330842 0.776381 0.876032 0.166 Uiso 1 1 calc GR . . . .


_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
Se01 C00E 1.919(15) . ?
Se01 C00H 1.92(2) . ?
Se02 C008 1.897(14) . ?
Se02 C00L 1.946(18) . ?
N003 H003 0.8600 . ?
N003 C007 1.372(19) . ?
N003 C00A 1.357(18) . ?
N004 H004 0.8600 . ?
N004 C00B 1.373(19) . ?
N004 C00C 1.367(19) . ?
N005 C00E 1.29(2) . ?
N005 C00K 1.47(2) . ?
N006 C008 1.308(19) . ?
N006 C00O 1.43(2) . ?
C007 C00D 1.40(2) . ?
C007 C00I 1.38(2) . ?
C008 C00C 1.46(2) . ?
C009 C00B 1.40(2) . ?
C009 C00J 1.45(2) . ?
C009 C00M 1.42(2) . ?
C00A C00E 1.44(2) . ?
C00A C00F 1.37(2) . ?
C00B C00N 1.36(2) . ?
C00C C00J 1.32(2) . ?
C00D C00F 1.43(2) . ?
C00D C00R 1.37(2) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00R 1.37(3) . ?
C00G C00S 1.34(3) . ?
C00H H00H 0.9800 . ?
C00H C00K 1.50(2) . ?
C00H C00U 1.55(3) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.38(3) . ?
C00J H00J 0.9300 . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?
C00L H00L 0.9800 . ?
C00L C00O 1.55(3) . ?
C00L C00T 1.47(3) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.36(3) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.38(3) . ?
C00O H00K 0.9700 . ?
C00O H00O 0.9700 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.39(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00U H00C 0.9600 . ?
C00U H00D 0.9600 . ?
C00U H00E 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
C00E Se01 C00H 83.5(7) . . ?
C008 Se02 C00L 85.9(7) . . ?
C007 N003 H003 126.0 . . ?
C00A N003 H003 126.0 . . ?
C00A N003 C007 107.9(12) . . ?
C00B N004 H004 126.1 . . ?
C00C N004 H004 126.1 . . ?
C00C N004 C00B 107.8(13) . . ?
C00E N005 C00K 112.1(13) . . ?
C008 N006 C00O 114.3(14) . . ?
N003 C007 C00D 109.2(13) . . ?
N003 C007 C00I 130.6(15) . . ?
C00I C007 C00D 120.2(15) . . ?
N006 C008 Se02 114.9(11) . . ?
N006 C008 C00C 124.2(13) . . ?
C00C C008 Se02 120.2(10) . . ?
C00B C009 C00J 107.8(14) . . ?
C00B C009 C00M 120.0(15) . . ?
C00M C009 C00J 132.2(17) . . ?
N003 C00A C00E 120.2(14) . . ?
N003 C00A C00F 110.2(14) . . ?
C00F C00A C00E 129.5(15) . . ?
N004 C00B C009 106.8(13) . . ?
C00N C00B N004 132.8(16) . . ?
C00N C00B C009 120.3(16) . . ?
N004 C00C C008 120.6(13) . . ?
C00J C00C N004 112.8(14) . . ?
C00J C00C C008 126.6(14) . . ?
C007 C00D C00F 105.5(14) . . ?
C00R C00D C007 118.7(18) . . ?
C00R C00D C00F 135.8(18) . . ?
N005 C00E Se01 117.0(11) . . ?
N005 C00E C00A 124.3(14) . . ?
C00A C00E Se01 118.6(11) . . ?
C00A C00F C00D 107.1(14) . . ?
C00A C00F H00F 126.5 . . ?
C00D C00F H00F 126.5 . . ?
C00R C00G H00G 118.9 . . ?
C00S C00G H00G 118.9 . . ?
C00S C00G C00R 122(2) . . ?
Se01 C00H H00H 109.1 . . ?
C00K C00H Se01 105.5(14) . . ?
C00K C00H H00H 109.1 . . ?
C00K C00H C00U 111.6(19) . . ?
C00U C00H Se01 112.2(15) . . ?
C00U C00H H00H 109.1 . . ?
C007 C00I H00I 120.4 . . ?
C00S C00I C007 119.3(17) . . ?
C00S C00I H00I 120.4 . . ?
C009 C00J H00J 127.6 . . ?
C00C C00J C009 104.7(15) . . ?
C00C C00J H00J 127.6 . . ?
N005 C00K C00H 110.9(14) . . ?
N005 C00K H00A 109.5 . . ?
N005 C00K H00B 109.5 . . ?
C00H C00K H00A 109.5 . . ?
C00H C00K H00B 109.5 . . ?
H00A C00K H00B 108.0 . . ?
Se02 C00L H00L 110.3 . . ?
C00O C00L Se02 101.9(11) . . ?
C00O C00L H00L 110.3 . . ?
C00T C00L Se02 112.4(13) . . ?
C00T C00L H00L 110.3 . . ?
C00T C00L C00O 111.3(18) . . ?
C009 C00M H00M 120.3 . . ?
C00Q C00M C009 119.4(19) . . ?
C00Q C00M H00M 120.3 . . ?
C00B C00N H00N 120.9 . . ?
C00B C00N C00P 118(2) . . ?
C00P C00N H00N 120.9 . . ?
N006 C00O C00L 112.3(14) . . ?
N006 C00O H00K 109.1 . . ?
N006 C00O H00O 109.1 . . ?
C00L C00O H00K 109.1 . . ?
C00L C00O H00O 109.1 . . ?
H00K C00O H00O 107.9 . . ?
C00N C00P H00P 118.2 . . ?
C00N C00P C00Q 124(2) . . ?
C00Q C00P H00P 118.2 . . ?
C00M C00Q C00P 118.5(18) . . ?
C00M C00Q H00Q 120.8 . . ?
C00P C00Q H00Q 120.8 . . ?
C00D C00R H00R 120.1 . . ?
C00G C00R C00D 120(2) . . ?
C00G C00R H00R 120.1 . . ?
C00G C00S C00I 119.7(18) . . ?
C00G C00S H00S 120.2 . . ?
C00I C00S H00S 120.2 . . ?
C00L C00T H00T 109.5 . . ?
C00L C00T H00U 109.5 . . ?
C00L C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00H C00U H00C 109.5 . . ?
C00H C00U H00D 109.5 . . ?
C00H C00U H00E 109.5 . . ?
H00C C00U H00D 109.5 . . ?
H00C C00U H00E 109.5 . . ?
H00D C00U H00E 109.5 . . ?

_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 4.717
_oxdiff_exptl_absorpt_empirical_full_min 0.383
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, pentane'
