# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_pcrsd-rnm08_auto
_database_code_depnum_ccdc_archive 'CCDC 2347891'
loop_
_audit_author_name
_audit_author_address
'RUDRA NARAYAN MISHRA'
;RAVENSHAW UNIVERSITY
India
;
_audit_update_record             
;
2024-04-12 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     SHELXL'2018/3'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.133(C25 H21 Cl N2 O)'
_chemical_formula_sum            'C3.33 H2.80 Cl0.13 N0.27 O0.13'
_chemical_formula_weight         53.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4927(7)
_cell_length_b                   10.3632(7)
_cell_length_c                   11.6644(6)
_cell_angle_alpha                83.912(5)
_cell_angle_beta                 69.508(5)
_cell_angle_gamma                81.211(6)
_cell_volume                     1060.54(13)
_cell_formula_units_Z            15
_cell_measurement_reflns_used    12042
_cell_measurement_temperature    206(30)
_cell_measurement_theta_max      77.2270
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16645
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.681
_diffrn_reflns_theta_min         4.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      206(30)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -35.00   0.50    0.38    --  -38.50 -34.00  87.00  142
  2  ω    -42.00  29.00   0.50    0.38    --  -38.50  34.00-115.00  142
  3  ω     46.00 116.00   0.50    0.38    --   49.06  34.00-115.00  140
  4  ω    -18.00  52.00   0.50    0.38    --   49.06 -34.00  87.00  140
  5  ω    104.00 174.00   0.50    1.50    --  106.83  34.00-115.00  140
  6  ω     40.00 110.00   0.50    1.50    --  106.83 -34.00  87.00  140
  7  ω    -86.00  -6.00   0.50    0.38    --  -38.50 125.00-180.00  160
  8  ω    -15.00  72.00   0.50    0.38    --   49.06 -77.00   0.00  174
  9  ω     46.00 115.00   0.50    0.38    --   49.06  38.00   0.00  138
 10  ω    -17.00  52.00   0.50    0.38    --   49.06 -38.00 -30.00  138
 11  ω     46.00 115.00   0.50    0.38    --   49.06  38.00 -90.00  138
 12  ω     44.00 120.00   0.50    1.50    --  106.83 -61.00-180.00  152
 13  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00 120.00  134
 14  ω    103.00 171.00   0.50    1.50    --  106.83  77.00  90.00  136
 15  ω     44.00 112.00   0.50    1.50    --  106.83-125.00  30.00  136
 16  ω     39.00 115.00   0.50    1.50    --  106.83 -15.00  90.00  152
 17  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00 150.00  134
 18  ω     39.00 110.00   0.50    1.50    --  106.83 -30.00 -30.00  142
 19  ω     97.00 170.00   0.50    1.50    --  106.83 125.00  60.00  146
 20  ω     42.00 111.00   0.50    1.50    --  106.83 -45.00  30.00  138
 21  ω    103.00 171.00   0.50    1.50    --  106.83  77.00-180.00  136
 22  ω     94.00 170.00   0.50    1.50    --  106.83  61.00 120.00  152
 23  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00-150.00  134
 24  ω    104.00 175.00   0.50    1.50    --  106.83  30.00  60.00  142
 25  ω     44.00 120.00   0.50    1.50    --  106.83 -61.00  30.00  152
 26  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00 -90.00  134
 27  ω     40.00 107.00   0.50    1.50    --  106.83 -97.00 -34.47  134
 28  ω    103.00 171.00   0.50    1.50    --  106.83  77.00-150.00  136
 29  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00  60.00  134
 30  ω     97.00 170.00   0.50    1.50    --  106.83 125.00 120.00  146
 31  ω   -101.00 -23.00   0.50    0.38    --  -38.50 -64.00  38.52  156
 32  ω     38.00 112.00   0.50    0.38    --   49.06  57.00 -60.00  148
 33  ω     38.00 112.00   0.50    0.38    --   49.06  57.00-180.00  148
 34  ω     38.00 112.00   0.50    0.38    --   49.06  57.00 150.00  148
;
_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      -0.0363139000
_diffrn_orient_matrix_UB_12      0.1361337000
_diffrn_orient_matrix_UB_13      -0.0576198000
_diffrn_orient_matrix_UB_21      0.1431841000
_diffrn_orient_matrix_UB_22      0.0430119000
_diffrn_orient_matrix_UB_23      0.0104300000
_diffrn_orient_matrix_UB_31      0.0930942000
_diffrn_orient_matrix_UB_32      -0.0481437000
_diffrn_orient_matrix_UB_33      -0.1285121000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3973
_reflns_number_total             4380
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.075
_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)+(0.0744P)²+0.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00E), C00R(H00J,H00L,H00O), C00T(H00R,H00T,H00U)
;
_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
Cl01 Cl 0.28910(7) 0.05620(5) 0.37849(5) 0.0983(2) Uani 1 1 d . . . . .
O002 O 0.56432(10) 0.31494(11) 0.93866(9) 0.0667(3) Uani 1 1 d . . . . .
N003 N 0.29526(11) 0.67892(11) 0.74537(9) 0.0529(3) Uani 1 1 d . . . . .
N004 N 0.19771(12) 0.64931(12) 0.60219(10) 0.0582(3) Uani 1 1 d . . . . .
C005 C 0.33572(13) 0.37595(12) 0.88971(11) 0.0493(3) Uani 1 1 d . . . . .
C006 C 0.42031(13) 0.45682(13) 0.78482(11) 0.0491(3) Uani 1 1 d . . . . .
C007 C 0.41510(15) 0.30489(14) 0.96181(12) 0.0585(3) Uani 1 1 d . . . . .
C008 C 0.33637(13) 0.54948(13) 0.71845(11) 0.0512(3) Uani 1 1 d . . . . .
C009 C 0.27482(13) 0.53342(14) 0.63063(11) 0.0530(3) Uani 1 1 d . . . . .
C00A C 0.21186(13) 0.73626(14) 0.67148(12) 0.0552(3) Uani 1 1 d . . . . .
C00B C 0.28110(14) 0.41380(14) 0.57122(11) 0.0541(3) Uani 1 1 d . . . . .
C00C C 0.57021(14) 0.44664(16) 0.75281(12) 0.0599(3) Uani 1 1 d . . . . .
H00C H 0.623264 0.503734 0.689802 0.072 Uiso 1 1 calc R U . . .
C00D C 0.40350(15) 0.31536(15) 0.54866(13) 0.0621(3) Uani 1 1 d . . . . .
H00D H 0.485195 0.323557 0.574131 0.075 Uiso 1 1 calc R U . . .
C00E C 0.65791(14) 0.34725(15) 0.81364(12) 0.0590(3) Uani 1 1 d . . . . .
C00F C 0.18104(15) 0.37035(16) 0.92557(14) 0.0635(4) Uani 1 1 d . . . . .
H00F H 0.125216 0.417908 0.879016 0.076 Uiso 1 1 calc R U . . .
C00G C 0.15744(15) 0.87052(15) 0.68212(14) 0.0651(4) Uani 1 1 d . . . . .
H00G H 0.102692 0.912076 0.632277 0.078 Uiso 1 1 calc R U . . .
C00H C 0.32278(16) 0.74879(15) 0.82741(13) 0.0620(3) Uani 1 1 d . . . . .
H00H H 0.379210 0.707863 0.876206 0.074 Uiso 1 1 calc R U . . .
C00I C 0.40654(17) 0.20614(17) 0.48954(14) 0.0689(4) Uani 1 1 d . . . . .
H00I H 0.489587 0.140188 0.474788 0.083 Uiso 1 1 calc R U . . .
C00J C 0.18300(17) 0.94055(16) 0.76329(15) 0.0689(4) Uani 1 1 d . . . . .
C00K C 0.16163(16) 0.39854(16) 0.53204(13) 0.0637(4) Uani 1 1 d . . . . .
H00K H 0.078042 0.463956 0.546732 0.076 Uiso 1 1 calc R U . . .
C00L C 0.2856(2) 0.19450(17) 0.45196(14) 0.0697(4) Uani 1 1 d . . . . .
C00M C 0.26835(18) 0.87595(17) 0.83721(15) 0.0702(4) Uani 1 1 d . . . . .
H00M H 0.286618 0.923583 0.893736 0.084 Uiso 1 1 calc R U . . .
C00N C 0.16304(19) 0.29081(18) 0.47279(15) 0.0718(4) Uani 1 1 d . . . . .
H00N H 0.081836 0.282580 0.446725 0.086 Uiso 1 1 calc R U . . .
C00O C 0.79131(16) 0.3999(2) 0.82719(16) 0.0775(5) Uani 1 1 d . . . . .
H00A H 0.755674 0.478486 0.872663 0.116 Uiso 1 1 calc R U . . .
H00B H 0.862465 0.420354 0.746648 0.116 Uiso 1 1 calc R U . . .
H00E H 0.841206 0.334561 0.870920 0.116 Uiso 1 1 calc R U . . .
C00P C 0.3421(2) 0.2298(2) 1.06407(17) 0.0855(5) Uani 1 1 d . . . . .
H00P H 0.397016 0.181265 1.110864 0.103 Uiso 1 1 calc R U . . .
C00Q C 0.10790(18) 0.2958(2) 1.02885(18) 0.0862(5) Uani 1 1 d . . . . .
H00Q H 0.003052 0.292800 1.052136 0.103 Uiso 1 1 calc R U . . .
C00R C 0.1221(3) 1.08313(19) 0.7800(2) 0.0955(6) Uani 1 1 d . . . . .
H00J H 0.081553 1.116713 0.715541 0.143 Uiso 1 1 calc R U . . .
H00L H 0.203227 1.131952 0.776118 0.143 Uiso 1 1 calc R U . . .
H00O H 0.042373 1.092371 0.859101 0.143 Uiso 1 1 calc R U . . .
C00S C 0.1888(2) 0.2259(2) 1.0975(2) 0.0995(7) Uani 1 1 d . . . . .
H00S H 0.138989 0.175188 1.167709 0.119 Uiso 1 1 calc R U . . .
C00T C 0.7052(3) 0.2249(2) 0.7434(2) 0.1006(7) Uani 1 1 d . . . . .
H00R H 0.763364 0.160571 0.781305 0.151 Uiso 1 1 calc R U . . .
H00T H 0.766830 0.245494 0.659372 0.151 Uiso 1 1 calc R U . . .
H00U H 0.615722 0.189762 0.744267 0.151 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
Cl01 C00L 1.7365(17) . ?
O002 C007 1.3644(15) . ?
O002 C00E 1.4520(16) . ?
N003 C008 1.3761(18) . ?
N003 C00A 1.3958(15) . ?
N003 C00H 1.3741(19) . ?
N004 C009 1.3802(17) . ?
N004 C00A 1.3232(19) . ?
C005 C006 1.4644(17) . ?
C005 C007 1.4001(17) . ?
C005 C00F 1.3875(17) . ?
C006 C008 1.4821(15) . ?
C006 C00C 1.3289(17) . ?
C007 C00P 1.378(2) . ?
C008 C009 1.3796(17) . ?
C009 C00B 1.467(2) . ?
C00A C00G 1.411(2) . ?
C00B C00D 1.393(2) . ?
C00B C00K 1.3975(18) . ?
C00C H00C 0.9400 . ?
C00C C00E 1.5012(18) . ?
C00D H00D 0.9400 . ?
C00D C00I 1.378(2) . ?
C00E C00O 1.515(2) . ?
C00E C00T 1.507(2) . ?
C00F H00F 0.9400 . ?
C00F C00Q 1.383(2) . ?
C00G H00G 0.9400 . ?
C00G C00J 1.357(2) . ?
C00H H00H 0.9400 . ?
C00H C00M 1.341(2) . ?
C00I H00I 0.9400 . ?
C00I C00L 1.390(2) . ?
C00J C00M 1.431(2) . ?
C00J C00R 1.509(2) . ?
C00K H00K 0.9400 . ?
C00K C00N 1.370(2) . ?
C00L C00N 1.381(3) . ?
C00M H00M 0.9400 . ?
C00N H00N 0.9400 . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O H00E 0.9700 . ?
C00P H00P 0.9400 . ?
C00P C00S 1.374(2) . ?
C00Q H00Q 0.9400 . ?
C00Q C00S 1.376(2) . ?
C00R H00J 0.9700 . ?
C00R H00L 0.9700 . ?
C00R H00O 0.9700 . ?
C00S H00S 0.9400 . ?
C00T H00R 0.9700 . ?
C00T H00T 0.9700 . ?
C00T H00U 0.9700 . ?

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
C007 O002 C00E 118.36(9) . . ?
C008 N003 C00A 107.13(11) . . ?
C00H N003 C008 130.91(11) . . ?
C00H N003 C00A 121.96(12) . . ?
C00A N004 C009 105.51(10) . . ?
C007 C005 C006 117.63(10) . . ?
C00F C005 C006 124.25(11) . . ?
C00F C005 C007 118.04(12) . . ?
C005 C006 C008 119.18(10) . . ?
C00C C006 C005 119.10(11) . . ?
C00C C006 C008 121.72(11) . . ?
O002 C007 C005 121.30(11) . . ?
O002 C007 C00P 117.64(12) . . ?
C00P C007 C005 120.89(12) . . ?
N003 C008 C006 121.82(11) . . ?
N003 C008 C009 105.34(10) . . ?
C009 C008 C006 132.70(13) . . ?
N004 C009 C00B 120.48(11) . . ?
C008 C009 N004 111.07(12) . . ?
C008 C009 C00B 128.44(12) . . ?
N003 C00A C00G 117.72(13) . . ?
N004 C00A N003 110.94(12) . . ?
N004 C00A C00G 131.34(12) . . ?
C00D C00B C009 122.87(11) . . ?
C00D C00B C00K 118.03(14) . . ?
C00K C00B C009 119.07(12) . . ?
C006 C00C H00C 118.8 . . ?
C006 C00C C00E 122.39(12) . . ?
C00E C00C H00C 118.8 . . ?
C00B C00D H00D 119.5 . . ?
C00I C00D C00B 120.94(13) . . ?
C00I C00D H00D 119.5 . . ?
O002 C00E C00C 110.32(10) . . ?
O002 C00E C00O 104.21(11) . . ?
O002 C00E C00T 108.74(15) . . ?
C00C C00E C00O 112.18(13) . . ?
C00C C00E C00T 108.91(13) . . ?
C00T C00E C00O 112.36(14) . . ?
C005 C00F H00F 119.5 . . ?
C00Q C00F C005 120.90(13) . . ?
C00Q C00F H00F 119.5 . . ?
C00A C00G H00G 119.5 . . ?
C00J C00G C00A 120.95(13) . . ?
C00J C00G H00G 119.5 . . ?
N003 C00H H00H 120.3 . . ?
C00M C00H N003 119.37(13) . . ?
C00M C00H H00H 120.3 . . ?
C00D C00I H00I 120.3 . . ?
C00D C00I C00L 119.33(15) . . ?
C00L C00I H00I 120.3 . . ?
C00G C00J C00M 118.70(15) . . ?
C00G C00J C00R 122.34(16) . . ?
C00M C00J C00R 118.95(17) . . ?
C00B C00K H00K 119.1 . . ?
C00N C00K C00B 121.78(14) . . ?
C00N C00K H00K 119.1 . . ?
C00I C00L Cl01 119.21(14) . . ?
C00N C00L Cl01 119.86(13) . . ?
C00N C00L C00I 120.92(15) . . ?
C00H C00M C00J 121.30(15) . . ?
C00H C00M H00M 119.4 . . ?
C00J C00M H00M 119.4 . . ?
C00K C00N C00L 118.99(14) . . ?
C00K C00N H00N 120.5 . . ?
C00L C00N H00N 120.5 . . ?
C00E C00O H00A 109.5 . . ?
C00E C00O H00B 109.5 . . ?
C00E C00O H00E 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00E 109.5 . . ?
H00B C00O H00E 109.5 . . ?
C007 C00P H00P 120.1 . . ?
C00S C00P C007 119.89(15) . . ?
C00S C00P H00P 120.1 . . ?
C00F C00Q H00Q 120.1 . . ?
C00S C00Q C00F 119.90(14) . . ?
C00S C00Q H00Q 120.1 . . ?
C00J C00R H00J 109.5 . . ?
C00J C00R H00L 109.5 . . ?
C00J C00R H00O 109.5 . . ?
H00J C00R H00L 109.5 . . ?
H00J C00R H00O 109.5 . . ?
H00L C00R H00O 109.5 . . ?
C00P C00S C00Q 120.37(15) . . ?
C00P C00S H00S 119.8 . . ?
C00Q C00S H00S 119.8 . . ?
C00E C00T H00R 109.5 . . ?
C00E C00T H00T 109.5 . . ?
C00E C00T H00U 109.5 . . ?
H00R C00T H00T 109.5 . . ?
H00R C00T H00U 109.5 . . ?
H00T C00T H00U 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
Cl01 C00L C00N C00K 179.32(12) . . . . ?
O002 C007 C00P C00S 174.2(2) . . . . ?
N003 C008 C009 N004 0.32(14) . . . . ?
N003 C008 C009 C00B -178.59(11) . . . . ?
N003 C00A C00G C00J -1.28(19) . . . . ?
N003 C00H C00M C00J -0.4(2) . . . . ?
N004 C009 C00B C00D 149.31(13) . . . . ?
N004 C009 C00B C00K -28.83(17) . . . . ?
N004 C00A C00G C00J 178.15(13) . . . . ?
C005 C006 C008 N003 95.09(14) . . . . ?
C005 C006 C008 C009 -79.97(18) . . . . ?
C005 C006 C00C C00E 5.2(2) . . . . ?
C005 C007 C00P C00S -1.2(3) . . . . ?
C005 C00F C00Q C00S 0.0(3) . . . . ?
C006 C005 C007 O002 2.8(2) . . . . ?
C006 C005 C007 C00P 178.05(16) . . . . ?
C006 C005 C00F C00Q -177.25(16) . . . . ?
C006 C008 C009 N004 175.97(12) . . . . ?
C006 C008 C009 C00B -2.9(2) . . . . ?
C006 C00C C00E O002 -27.8(2) . . . . ?
C006 C00C C00E C00O -143.54(15) . . . . ?
C006 C00C C00E C00T 91.44(18) . . . . ?
C007 O002 C00E C00C 38.71(18) . . . . ?
C007 O002 C00E C00O 159.32(13) . . . . ?
C007 O002 C00E C00T -80.67(16) . . . . ?
C007 C005 C006 C008 -170.24(12) . . . . ?
C007 C005 C006 C00C 8.7(2) . . . . ?
C007 C005 C00F C00Q -0.6(2) . . . . ?
C007 C00P C00S C00Q 0.6(4) . . . . ?
C008 N003 C00A N004 0.85(14) . . . . ?
C008 N003 C00A C00G -179.61(11) . . . . ?
C008 N003 C00H C00M -179.43(13) . . . . ?
C008 C006 C00C C00E -175.89(13) . . . . ?
C008 C009 C00B C00D -31.9(2) . . . . ?
C008 C009 C00B C00K 150.00(13) . . . . ?
C009 N004 C00A N003 -0.63(13) . . . . ?
C009 N004 C00A C00G 179.90(13) . . . . ?
C009 C00B C00D C00I -178.21(12) . . . . ?
C009 C00B C00K C00N 178.06(13) . . . . ?
C00A N003 C008 C006 -176.92(10) . . . . ?
C00A N003 C008 C009 -0.68(13) . . . . ?
C00A N003 C00H C00M -0.1(2) . . . . ?
C00A N004 C009 C008 0.19(14) . . . . ?
C00A N004 C009 C00B 179.20(11) . . . . ?
C00A C00G C00J C00M 0.8(2) . . . . ?
C00A C00G C00J C00R -177.94(15) . . . . ?
C00B C00D C00I C00L 0.1(2) . . . . ?
C00B C00K C00N C00L 0.4(2) . . . . ?
C00C C006 C008 N003 -83.85(17) . . . . ?
C00C C006 C008 C009 101.09(18) . . . . ?
C00D C00B C00K C00N -0.2(2) . . . . ?
C00D C00I C00L Cl01 -179.53(11) . . . . ?
C00D C00I C00L C00N 0.2(2) . . . . ?
C00E O002 C007 C005 -28.3(2) . . . . ?
C00E O002 C007 C00P 156.35(16) . . . . ?
C00F C005 C006 C008 6.4(2) . . . . ?
C00F C005 C006 C00C -174.61(14) . . . . ?
C00F C005 C007 O002 -174.03(14) . . . . ?
C00F C005 C007 C00P 1.2(2) . . . . ?
C00F C00Q C00S C00P 0.0(4) . . . . ?
C00G C00J C00M C00H 0.0(2) . . . . ?
C00H N003 C008 C006 2.5(2) . . . . ?
C00H N003 C008 C009 178.76(12) . . . . ?
C00H N003 C00A N004 -178.65(11) . . . . ?
C00H N003 C00A C00G 0.89(18) . . . . ?
C00I C00L C00N C00K -0.4(2) . . . . ?
C00K C00B C00D C00I -0.1(2) . . . . ?
C00R C00J C00M C00H 178.86(16) . . . . ?

_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.671
