# 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_pa-1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2fwtcj
_database_code_depnum_ccdc_archive 'CCDC 2261058'
loop_
_audit_author_name
_audit_author_address
'Sushanta Kuamr Parida'
;IIT Jodhpur
India
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SKP-02
_chemical_formula_moiety         'C21 H15 Br N2'
_chemical_formula_sum            'C21 H15 Br N2'
_chemical_formula_weight         375.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br'
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'
Br Br -0.2901 2.4595 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9325(5)
_cell_length_b                   16.9864(7)
_cell_length_c                   9.6085(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.177(5)
_cell_angle_gamma                90
_cell_volume                     1695.29(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1490
_cell_measurement_theta_min      3.9050
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             760
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16688
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.284
_diffrn_reflns_theta_min         3.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  60.00   0.50   17.49    --   -4.14  44.00 158.00   68
  2  ω     -6.00  22.00   0.50   17.49    --   -4.14  44.00 158.00   56
  3  ω    -41.00  -8.00   0.50   17.49    --    3.51 -77.00 150.00   66
  4  ω      1.00  55.00   0.50   17.49    --    3.51  37.00   0.00  108
  5  ω    -15.00  10.00   0.50   17.49    --    3.51 -99.00 -60.00   50
  6  ω     -9.00  32.00   0.50   17.49    --   -4.14 -99.00  60.00   82
  7  ω    -29.00  16.00   0.50   17.49    --   -4.14 -77.00 -60.00   90
  8  ω    -69.00  -9.00   0.50   17.49    --   -4.14 -44.00   7.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0599612000
_diffrn_orient_matrix_UB_12      0.0026988000
_diffrn_orient_matrix_UB_13      0.0563103000
_diffrn_orient_matrix_UB_21      -0.0292682000
_diffrn_orient_matrix_UB_22      0.0227456000
_diffrn_orient_matrix_UB_23      0.0428142000
_diffrn_orient_matrix_UB_31      -0.0144331000
_diffrn_orient_matrix_UB_32      -0.0348995000
_diffrn_orient_matrix_UB_33      0.0322737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3454
_reflns_number_total             4120
_reflns_odcompleteness_completeness 99.50
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_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         0.430
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O)
;
_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
Br01 Br 0.15654(2) 0.42640(2) 0.93393(2) 0.02630(10) Uani 1 1 d . . . . .
N002 N 0.49510(14) 0.64162(9) 0.70640(17) 0.0151(3) Uani 1 1 d . . . . .
N003 N 0.59596(14) 0.60895(9) 0.67152(17) 0.0150(3) Uani 1 1 d . . . . .
C004 C 0.65810(17) 0.66990(10) 0.63805(19) 0.0142(4) Uani 1 1 d . . . . .
C005 C 0.77454(17) 0.65677(11) 0.5950(2) 0.0145(4) Uani 1 1 d . . . . .
C006 C 0.29377(17) 0.47208(11) 0.7396(2) 0.0165(4) Uani 1 1 d . . . . .
H006 H 0.262179 0.424128 0.690606 0.020 Uiso 1 1 calc R U . . .
C007 C 0.39500(17) 0.77383(10) 0.7208(2) 0.0154(4) Uani 1 1 d . . . . .
C008 C 0.41614(18) 0.59092(11) 0.7608(2) 0.0152(4) Uani 1 1 d . . . . .
C009 C 0.49318(17) 0.72201(10) 0.6945(2) 0.0146(4) Uani 1 1 d . . . . .
C00A C 0.26380(18) 0.49348(11) 0.8636(2) 0.0177(4) Uani 1 1 d . . . . .
C00B C 0.37050(17) 0.52136(10) 0.6872(2) 0.0149(4) Uani 1 1 d . . . . .
H00B H 0.391667 0.507628 0.601650 0.018 Uiso 1 1 calc R U . . .
C00C C 0.85416(19) 0.59262(12) 0.6514(2) 0.0186(4) Uani 1 1 d . . . . .
H00C H 0.834304 0.558222 0.719293 0.022 Uiso 1 1 calc R U . . .
C00D C 0.2129(2) 0.87756(12) 0.7663(2) 0.0216(4) Uani 1 1 d . . . . .
H00D H 0.150987 0.912781 0.781879 0.026 Uiso 1 1 calc R U . . .
C00E C 0.3424(2) 0.89706(11) 0.8148(2) 0.0190(4) Uani 1 1 d . . . . .
H00E H 0.369198 0.945876 0.862909 0.023 Uiso 1 1 calc R U . . .
C00F C 0.3080(2) 0.56237(13) 0.9370(2) 0.0258(5) Uani 1 1 d . . . . .
H00F H 0.285869 0.576080 1.021926 0.031 Uiso 1 1 calc R U . . .
C00G C 0.80606(18) 0.70775(11) 0.4979(2) 0.0186(4) Uani 1 1 d . . . . .
H00G H 0.753533 0.752327 0.460778 0.022 Uiso 1 1 calc R U . . .
C00H C 0.43292(18) 0.84522(11) 0.7932(2) 0.0159(4) Uani 1 1 d . . . . .
H00H H 0.521712 0.858508 0.828010 0.019 Uiso 1 1 calc R U . . .
C00I C 0.59743(17) 0.74166(10) 0.64970(19) 0.0141(4) Uani 1 1 d . . . . .
H00I H 0.623016 0.792939 0.630629 0.017 Uiso 1 1 calc R U . . .
C00J C 0.3854(2) 0.61166(12) 0.8853(2) 0.0241(4) Uani 1 1 d . . . . .
H00J H 0.417087 0.659390 0.934973 0.029 Uiso 1 1 calc R U . . .
C00K C 0.9147(2) 0.69337(13) 0.4550(2) 0.0246(4) Uani 1 1 d . . . . .
H00K H 0.935764 0.727886 0.388060 0.030 Uiso 1 1 calc R U . . .
C00L C 0.9624(2) 0.57892(12) 0.6085(3) 0.0243(5) Uani 1 1 d . . . . .
H00L H 1.016344 0.535096 0.647126 0.029 Uiso 1 1 calc R U . . .
C00M C 0.17391(19) 0.80678(13) 0.6950(3) 0.0270(5) Uani 1 1 d . . . . .
H00M H 0.085165 0.793245 0.662931 0.032 Uiso 1 1 calc R U . . .
C00N C 0.9921(2) 0.62873(13) 0.5101(2) 0.0262(5) Uani 1 1 d . . . . .
H00N H 1.065573 0.618677 0.480059 0.031 Uiso 1 1 calc R U . . .
C00O C 0.26343(19) 0.75556(12) 0.6703(2) 0.0246(4) Uani 1 1 d . . . . .
H00O H 0.235564 0.707769 0.618830 0.029 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
Br01 C00A 1.9038(18) . ?
N002 N003 1.366(2) . ?
N002 C008 1.429(2) . ?
N002 C009 1.370(2) . ?
N003 C004 1.332(2) . ?
C004 C005 1.473(2) . ?
C004 C00I 1.409(2) . ?
C005 C00C 1.395(3) . ?
C005 C00G 1.393(3) . ?
C006 H006 0.9500 . ?
C006 C00A 1.380(3) . ?
C006 C00B 1.386(2) . ?
C007 C009 1.470(2) . ?
C007 C00H 1.395(3) . ?
C007 C00O 1.402(3) . ?
C008 C00B 1.388(3) . ?
C008 C00J 1.385(3) . ?
C009 C00I 1.379(2) . ?
C00A C00F 1.374(3) . ?
C00B H00B 0.9500 . ?
C00C H00C 0.9500 . ?
C00C C00L 1.389(3) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.385(3) . ?
C00D C00M 1.383(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.388(3) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.388(3) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.395(3) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00N 1.386(3) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.381(3) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.384(3) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?

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
N003 N002 C008 118.09(15) . . ?
N003 N002 C009 112.15(14) . . ?
C009 N002 C008 129.49(15) . . ?
C004 N003 N002 104.78(14) . . ?
N003 C004 C005 120.05(16) . . ?
N003 C004 C00I 111.42(16) . . ?
C00I C004 C005 128.52(17) . . ?
C00C C005 C004 119.89(17) . . ?
C00G C005 C004 120.68(17) . . ?
C00G C005 C00C 119.43(17) . . ?
C00A C006 H006 120.4 . . ?
C00A C006 C00B 119.22(17) . . ?
C00B C006 H006 120.4 . . ?
C00H C007 C009 119.13(16) . . ?
C00H C007 C00O 118.59(17) . . ?
C00O C007 C009 122.23(16) . . ?
C00B C008 N002 119.27(16) . . ?
C00J C008 N002 119.99(17) . . ?
C00J C008 C00B 120.75(17) . . ?
N002 C009 C007 125.15(16) . . ?
N002 C009 C00I 105.94(15) . . ?
C00I C009 C007 128.88(16) . . ?
C006 C00A Br01 119.18(14) . . ?
C00F C00A Br01 118.98(15) . . ?
C00F C00A C006 121.83(18) . . ?
C006 C00B C008 119.44(17) . . ?
C006 C00B H00B 120.3 . . ?
C008 C00B H00B 120.3 . . ?
C005 C00C H00C 119.9 . . ?
C00L C00C C005 120.13(19) . . ?
C00L C00C H00C 119.9 . . ?
C00E C00D H00D 120.0 . . ?
C00M C00D H00D 120.0 . . ?
C00M C00D C00E 119.97(18) . . ?
C00D C00E H00E 120.0 . . ?
C00D C00E C00H 119.95(18) . . ?
C00H C00E H00E 120.0 . . ?
C00A C00F H00F 120.5 . . ?
C00A C00F C00J 119.10(19) . . ?
C00J C00F H00F 120.5 . . ?
C005 C00G H00G 120.0 . . ?
C005 C00G C00K 120.03(19) . . ?
C00K C00G H00G 120.0 . . ?
C007 C00H H00H 119.6 . . ?
C00E C00H C007 120.74(17) . . ?
C00E C00H H00H 119.6 . . ?
C004 C00I H00I 127.1 . . ?
C009 C00I C004 105.71(16) . . ?
C009 C00I H00I 127.1 . . ?
C008 C00J C00F 119.67(18) . . ?
C008 C00J H00J 120.2 . . ?
C00F C00J H00J 120.2 . . ?
C00G C00K H00K 120.0 . . ?
C00N C00K C00G 120.01(19) . . ?
C00N C00K H00K 120.0 . . ?
C00C C00L H00L 119.9 . . ?
C00N C00L C00C 120.3(2) . . ?
C00N C00L H00L 119.9 . . ?
C00D C00M H00M 119.8 . . ?
C00D C00M C00O 120.37(18) . . ?
C00O C00M H00M 119.8 . . ?
C00K C00N H00N 120.0 . . ?
C00L C00N C00K 120.09(19) . . ?
C00L C00N H00N 120.0 . . ?
C007 C00O H00O 119.8 . . ?
C00M C00O C007 120.35(18) . . ?
C00M C00O H00O 119.8 . . ?

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
Br01 C00A C00F C00J -179.51(17) . . . . ?
N002 N003 C004 C005 179.71(15) . . . . ?
N002 N003 C004 C00I -0.56(19) . . . . ?
N002 C008 C00B C006 -179.92(16) . . . . ?
N002 C008 C00J C00F 179.60(19) . . . . ?
N002 C009 C00I C004 -0.45(19) . . . . ?
N003 N002 C008 C00B -48.3(2) . . . . ?
N003 N002 C008 C00J 132.0(2) . . . . ?
N003 N002 C009 C007 178.31(16) . . . . ?
N003 N002 C009 C00I 0.1(2) . . . . ?
N003 C004 C005 C00C -30.4(2) . . . . ?
N003 C004 C005 C00G 149.46(18) . . . . ?
N003 C004 C00I C009 0.7(2) . . . . ?
C004 C005 C00C C00L 178.51(17) . . . . ?
C004 C005 C00G C00K -178.27(17) . . . . ?
C005 C004 C00I C009 -179.65(17) . . . . ?
C005 C00C C00L C00N 0.1(3) . . . . ?
C005 C00G C00K C00N -0.6(3) . . . . ?
C006 C00A C00F C00J -0.3(3) . . . . ?
C007 C009 C00I C004 -178.54(18) . . . . ?
C008 N002 N003 C004 -174.31(16) . . . . ?
C008 N002 C009 C007 -7.9(3) . . . . ?
C008 N002 C009 C00I 173.93(17) . . . . ?
C009 N002 N003 C004 0.3(2) . . . . ?
C009 N002 C008 C00B 138.2(2) . . . . ?
C009 N002 C008 C00J -41.4(3) . . . . ?
C009 C007 C00H C00E 177.44(17) . . . . ?
C009 C007 C00O C00M -178.74(19) . . . . ?
C00A C006 C00B C008 0.3(3) . . . . ?
C00A C00F C00J C008 0.3(3) . . . . ?
C00B C006 C00A Br01 179.18(14) . . . . ?
C00B C006 C00A C00F 0.0(3) . . . . ?
C00B C008 C00J C00F 0.0(3) . . . . ?
C00C C005 C00G C00K 1.6(3) . . . . ?
C00C C00L C00N C00K 0.9(3) . . . . ?
C00D C00E C00H C007 1.0(3) . . . . ?
C00D C00M C00O C007 1.8(3) . . . . ?
C00E C00D C00M C00O -0.8(3) . . . . ?
C00G C005 C00C C00L -1.3(3) . . . . ?
C00G C00K C00N C00L -0.7(3) . . . . ?
C00H C007 C009 N002 140.41(19) . . . . ?
C00H C007 C009 C00I -41.8(3) . . . . ?
C00H C007 C00O C00M -1.4(3) . . . . ?
C00I C004 C005 C00C 149.95(19) . . . . ?
C00I C004 C005 C00G -30.2(3) . . . . ?
C00J C008 C00B C006 -0.3(3) . . . . ?
C00M C00D C00E C00H -0.6(3) . . . . ?
C00O C007 C009 N002 -42.3(3) . . . . ?
C00O C007 C009 C00I 135.4(2) . . . . ?
C00O C007 C00H C00E 0.1(3) . . . . ?

_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 2.517
_oxdiff_exptl_absorpt_empirical_full_min 0.600
