# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_cmrv-at-80_mo
_audit_block_doi                 10.5517/ccdc.csd.cc2fv48q
_database_code_depnum_ccdc_archive 'CCDC 2259443'
loop_
_audit_author_name
_audit_author_address
'RAHUL KUMAR SHUKLA'
;IITB chemistry
India
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N2 O3 S'
_chemical_formula_sum            'C32 H26 N2 O3 S'
_chemical_formula_weight         518.61
_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'
S S 0.1246 0.1234 '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                   13.8270(8)
_cell_length_b                   11.0385(5)
_cell_length_c                   16.8969(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.719(4)
_cell_angle_gamma                90
_cell_volume                     2576.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0100
_cell_measurement_theta_min      1.9700
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  44.00   1.00    8.00    --  -20.00   0.00-108.00  128
  2  ω   -108.00  -4.00   1.00    8.00    --  -20.00 -72.00 108.00  104
  3  ω   -110.00-102.00   1.00    8.00    --  -20.00   0.00-180.00    8
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0250375000
_diffrn_orient_matrix_UB_12      0.0331461000
_diffrn_orient_matrix_UB_13      0.0286040000
_diffrn_orient_matrix_UB_21      -0.0446147000
_diffrn_orient_matrix_UB_22      -0.0133845000
_diffrn_orient_matrix_UB_23      -0.0205942000
_diffrn_orient_matrix_UB_31      -0.0043860000
_diffrn_orient_matrix_UB_32      -0.0534022000
_diffrn_orient_matrix_UB_33      0.0228935000
_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              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3433
_reflns_number_total             4521
_reflns_odcompleteness_completeness 88.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.505
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.021
_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)+(0.0496P)²+1.1446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1260
_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:
 C009(H009), C00A(H00A), C00B(H00B), C00E(H00E), C00G(H00G), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C2(H2)
2.b Idealised Me refined as rotating group:
 C00J(H00C,H00D,H00F), C00Z(H00H,H00I,H00J), C1AA(H1AA,H1AB,H1AC)
;
_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
S01 S 0.83499(5) 0.78783(5) 0.43898(3) 0.02288(18) Uani 1 1 d . . . . .
O002 O 0.62493(12) 0.50113(14) 0.59315(9) 0.0243(4) Uani 1 1 d . . . . .
O003 O 0.90773(13) 0.70028(15) 0.42256(9) 0.0284(4) Uani 1 1 d . . . . .
O004 O 0.79728(13) 0.86553(15) 0.37680(9) 0.0301(4) Uani 1 1 d . . . . .
N005 N 0.72568(15) 0.73844(17) 0.65014(10) 0.0226(5) Uani 1 1 d . . . . .
C006 C 0.81341(18) 0.6809(2) 0.64937(12) 0.0206(5) Uani 1 1 d . . . . .
C007 C 0.83095(17) 0.6047(2) 0.58329(12) 0.0190(5) Uani 1 1 d . . . . .
C008 C 0.64832(18) 0.5829(2) 0.55003(13) 0.0207(5) Uani 1 1 d . . . . .
C009 C 0.77713(18) 0.2743(2) 0.43768(13) 0.0241(6) Uani 1 1 d . . . . .
H009 H 0.792653 0.196303 0.458308 0.029 Uiso 1 1 calc R . . . .
C00A C 0.91900(18) 0.5495(2) 0.58003(13) 0.0234(6) Uani 1 1 d . . . . .
H00A H 0.930718 0.497802 0.536583 0.028 Uiso 1 1 calc R . . . .
C00B C 0.77959(17) 0.3728(2) 0.48842(13) 0.0217(5) Uani 1 1 d . . . . .
H00B H 0.795363 0.361100 0.543223 0.026 Uiso 1 1 calc R . . . .
C00C C 0.58739(18) 0.6777(2) 0.51322(12) 0.0208(5) Uani 1 1 d . . . . .
C00D C 0.64412(18) 0.7547(2) 0.46907(13) 0.0212(5) Uani 1 1 d . . . . .
C00E C 0.73219(19) 0.4026(2) 0.32918(13) 0.0249(6) Uani 1 1 d . . . . .
H00E H 0.715883 0.413854 0.274431 0.030 Uiso 1 1 calc R . . . .
C00F C 0.75265(18) 0.2864(2) 0.35762(14) 0.0262(6) Uani 1 1 d . . . . .
C00G C 0.8659(2) 0.7786(2) 0.77210(14) 0.0292(6) Uani 1 1 d . . . . .
H00G H 0.912592 0.792889 0.814114 0.035 Uiso 1 1 calc R . . . .
C00H C 0.87820(18) 0.8793(2) 0.51843(13) 0.0223(5) Uani 1 1 d . . . . .
C00I C 0.88743(18) 0.6989(2) 0.70950(13) 0.0235(6) Uani 1 1 d . . . . .
C00J C 0.7475(2) 0.1786(2) 0.30260(15) 0.0413(7) Uani 1 1 d . . . . .
H00C H 0.802432 0.180670 0.268047 0.062 Uiso 1 1 calc GR . . . .
H00D H 0.686848 0.181408 0.270197 0.062 Uiso 1 1 calc GR . . . .
H00F H 0.749870 0.103787 0.333842 0.062 Uiso 1 1 calc GR . . . .
C00K C 0.75918(17) 0.4886(2) 0.45990(12) 0.0195(5) Uani 1 1 d . . . . .
C00L C 0.48904(19) 0.6986(2) 0.52039(14) 0.0282(6) Uani 1 1 d . . . . .
H00L H 0.450959 0.645317 0.550205 0.034 Uiso 1 1 calc R . . . .
C00M C 0.99353(19) 0.5670(2) 0.63945(14) 0.0269(6) Uani 1 1 d . . . . .
H00M H 1.054302 0.527929 0.635400 0.032 Uiso 1 1 calc R . . . .
N00N N 0.74133(14) 0.71285(16) 0.47143(10) 0.0193(4) Uani 1 1 d . . . . .
C00O C 0.81681(19) 0.9666(2) 0.54894(14) 0.0281(6) Uani 1 1 d . . . . .
H00O H 0.753493 0.978749 0.525997 0.034 Uiso 1 1 calc R . . . .
C00P C 0.97052(18) 0.8628(2) 0.55046(13) 0.0252(6) Uani 1 1 d . . . . .
H00P H 1.011956 0.803811 0.529053 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.4479(2) 0.7993(2) 0.48293(15) 0.0341(7) Uani 1 1 d . . . . .
H00Q H 0.380900 0.815997 0.487047 0.041 Uiso 1 1 calc R . . . .
C00R C 0.70881(19) 0.8133(2) 0.70888(13) 0.0264(6) Uani 1 1 d . . . . .
C00S C 0.97744(19) 0.6404(2) 0.70260(13) 0.0280(6) Uani 1 1 d . . . . .
H00S H 1.027450 0.652250 0.742356 0.034 Uiso 1 1 calc R . . . .
C00U C 0.60302(19) 0.8553(2) 0.43118(14) 0.0280(6) Uani 1 1 d . . . . .
H00U H 0.640730 0.908176 0.400775 0.034 Uiso 1 1 calc R . . . .
C00V C 0.8502(2) 1.0350(2) 0.61323(15) 0.0329(6) Uani 1 1 d . . . . .
H00V H 0.808896 1.094246 0.634475 0.040 Uiso 1 1 calc R . . . .
C00W C 0.7783(2) 0.8345(2) 0.77185(14) 0.0316(6) Uani 1 1 d . . . . .
H00W H 0.763607 0.887646 0.813815 0.038 Uiso 1 1 calc R . . . .
C00X C 0.5052(2) 0.8757(2) 0.43927(15) 0.0343(7) Uani 1 1 d . . . . .
H00X H 0.476027 0.944380 0.414084 0.041 Uiso 1 1 calc R . . . .
C00Y C 1.0024(2) 0.9335(2) 0.61456(14) 0.0306(6) Uani 1 1 d . . . . .
H00Y H 1.066508 0.923090 0.636321 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.6145(2) 0.8792(3) 0.70550(16) 0.0415(7) Uani 1 1 d . . . . .
H00H H 0.625513 0.964720 0.693309 0.062 Uiso 1 1 calc GR . . . .
H00I H 0.584697 0.872603 0.756807 0.062 Uiso 1 1 calc GR . . . .
H00J H 0.571295 0.843468 0.664156 0.062 Uiso 1 1 calc GR . . . .
C1 C 0.75164(18) 0.5967(2) 0.51691(12) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.73521(18) 0.5017(2) 0.37932(13) 0.0237(5) Uani 1 1 d . . . . .
H2 H 0.720710 0.579889 0.358494 0.028 Uiso 1 1 calc R . . . .
C0AA C 0.9427(2) 1.0189(2) 0.64744(14) 0.0301(6) Uani 1 1 d . . . . .
C1AA C 0.9765(2) 1.0914(3) 0.71929(16) 0.0474(8) Uani 1 1 d . . . . .
H1AA H 0.994395 1.173203 0.702863 0.071 Uiso 1 1 calc GR . . . .
H1AB H 1.032913 1.051661 0.745277 0.071 Uiso 1 1 calc GR . . . .
H1AC H 0.924272 1.096295 0.756360 0.071 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
S01 O003 1.4313(17) . ?
S01 O004 1.4350(17) . ?
S01 C00H 1.762(2) . ?
S01 N00N 1.6524(19) . ?
O002 C008 1.214(3) . ?
N005 C006 1.370(3) . ?
N005 C00R 1.321(3) . ?
C006 C007 1.428(3) . ?
C006 C00I 1.422(3) . ?
C007 C00A 1.365(3) . ?
C007 C1 1.534(3) . ?
C008 C00C 1.464(3) . ?
C008 C1 1.566(3) . ?
C009 H009 0.9500 . ?
C009 C00B 1.383(3) . ?
C009 C00F 1.385(3) . ?
C00A H00A 0.9500 . ?
C00A C00M 1.417(3) . ?
C00B H00B 0.9500 . ?
C00B C00K 1.391(3) . ?
C00C C00D 1.396(3) . ?
C00C C00L 1.390(3) . ?
C00D N00N 1.420(3) . ?
C00D C00U 1.389(3) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.393(3) . ?
C00E C2 1.383(3) . ?
C00F C00J 1.510(3) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.418(3) . ?
C00G C00W 1.359(4) . ?
C00H C00O 1.399(3) . ?
C00H C00P 1.375(3) . ?
C00I C00S 1.412(4) . ?
C00J H00C 0.9800 . ?
C00J H00D 0.9800 . ?
C00J H00F 0.9800 . ?
C00K C1 1.540(3) . ?
C00K C2 1.393(3) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.387(3) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.366(3) . ?
N00N C1 1.498(3) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.384(3) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.390(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.392(4) . ?
C00R C00W 1.419(3) . ?
C00R C00Z 1.492(4) . ?
C00S H00S 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.385(4) . ?
C00V H00V 0.9500 . ?
C00V C0AA 1.389(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C0AA 1.387(4) . ?
C00Z H00H 0.9800 . ?
C00Z H00I 0.9800 . ?
C00Z H00J 0.9800 . ?
C2 H2 0.9500 . ?
C0AA C1AA 1.510(3) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?

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
O003 S01 O004 119.73(10) . . ?
O003 S01 C00H 108.59(11) . . ?
O003 S01 N00N 107.16(10) . . ?
O004 S01 C00H 108.27(11) . . ?
O004 S01 N00N 106.20(10) . . ?
N00N S01 C00H 106.09(10) . . ?
C00R N005 C006 119.0(2) . . ?
N005 C006 C007 117.6(2) . . ?
N005 C006 C00I 122.4(2) . . ?
C00I C006 C007 119.9(2) . . ?
C006 C007 C1 117.6(2) . . ?
C00A C007 C006 118.6(2) . . ?
C00A C007 C1 123.6(2) . . ?
O002 C008 C00C 128.5(2) . . ?
O002 C008 C1 124.1(2) . . ?
C00C C008 C1 107.18(19) . . ?
C00B C009 H009 119.1 . . ?
C00B C009 C00F 121.8(2) . . ?
C00F C009 H009 119.1 . . ?
C007 C00A H00A 119.0 . . ?
C007 C00A C00M 122.1(2) . . ?
C00M C00A H00A 119.0 . . ?
C009 C00B H00B 119.7 . . ?
C009 C00B C00K 120.6(2) . . ?
C00K C00B H00B 119.7 . . ?
C00D C00C C008 109.6(2) . . ?
C00L C00C C008 128.9(2) . . ?
C00L C00C C00D 121.5(2) . . ?
C00C C00D N00N 109.99(19) . . ?
C00U C00D C00C 120.3(2) . . ?
C00U C00D N00N 129.7(2) . . ?
C00F C00E H00E 119.4 . . ?
C2 C00E H00E 119.4 . . ?
C2 C00E C00F 121.1(2) . . ?
C009 C00F C00E 117.5(2) . . ?
C009 C00F C00J 121.8(2) . . ?
C00E C00F C00J 120.7(2) . . ?
C00I C00G H00G 120.1 . . ?
C00W C00G H00G 120.1 . . ?
C00W C00G C00I 119.9(2) . . ?
C00O C00H S01 119.09(19) . . ?
C00P C00H S01 119.92(19) . . ?
C00P C00H C00O 121.0(2) . . ?
C00G C00I C006 116.8(2) . . ?
C00S C00I C006 119.0(2) . . ?
C00S C00I C00G 124.2(2) . . ?
C00F C00J H00C 109.5 . . ?
C00F C00J H00D 109.5 . . ?
C00F C00J H00F 109.5 . . ?
H00C C00J H00D 109.5 . . ?
H00C C00J H00F 109.5 . . ?
H00D C00J H00F 109.5 . . ?
C00B C00K C1 120.94(19) . . ?
C00B C00K C2 118.0(2) . . ?
C2 C00K C1 120.7(2) . . ?
C00C C00L H00L 120.8 . . ?
C00Q C00L C00C 118.4(2) . . ?
C00Q C00L H00L 120.8 . . ?
C00A C00M H00M 120.2 . . ?
C00S C00M C00A 119.6(2) . . ?
C00S C00M H00M 120.2 . . ?
C00D N00N S01 125.68(16) . . ?
C00D N00N C1 111.09(18) . . ?
C1 N00N S01 122.82(16) . . ?
C00H C00O H00O 120.7 . . ?
C00V C00O C00H 118.6(2) . . ?
C00V C00O H00O 120.7 . . ?
C00H C00P H00P 120.4 . . ?
C00H C00P C00Y 119.1(2) . . ?
C00Y C00P H00P 120.4 . . ?
C00L C00Q H00Q 120.2 . . ?
C00L C00Q C00X 119.7(3) . . ?
C00X C00Q H00Q 120.2 . . ?
N005 C00R C00W 122.0(2) . . ?
N005 C00R C00Z 117.5(2) . . ?
C00W C00R C00Z 120.5(2) . . ?
C00I C00S H00S 119.6 . . ?
C00M C00S C00I 120.8(2) . . ?
C00M C00S H00S 119.6 . . ?
C00D C00U H00U 121.2 . . ?
C00X C00U C00D 117.7(2) . . ?
C00X C00U H00U 121.2 . . ?
C00O C00V H00V 119.2 . . ?
C00O C00V C0AA 121.6(2) . . ?
C0AA C00V H00V 119.2 . . ?
C00G C00W C00R 120.0(2) . . ?
C00G C00W H00W 120.0 . . ?
C00R C00W H00W 120.0 . . ?
C00Q C00X H00X 118.8 . . ?
C00U C00X C00Q 122.5(2) . . ?
C00U C00X H00X 118.8 . . ?
C00P C00Y H00Y 119.3 . . ?
C0AA C00Y C00P 121.4(3) . . ?
C0AA C00Y H00Y 119.3 . . ?
C00R C00Z H00H 109.5 . . ?
C00R C00Z H00I 109.5 . . ?
C00R C00Z H00J 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
H00H C00Z H00J 109.5 . . ?
H00I C00Z H00J 109.5 . . ?
C007 C1 C008 112.15(17) . . ?
C007 C1 C00K 115.77(19) . . ?
C00K C1 C008 103.79(18) . . ?
N00N C1 C007 111.91(18) . . ?
N00N C1 C008 101.54(18) . . ?
N00N C1 C00K 110.47(17) . . ?
C00E C2 C00K 121.0(2) . . ?
C00E C2 H2 119.5 . . ?
C00K C2 H2 119.5 . . ?
C00V C0AA C1AA 120.8(2) . . ?
C00Y C0AA C00V 118.3(2) . . ?
C00Y C0AA C1AA 120.9(3) . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_cmrv-at-262_cu
_database_code_depnum_ccdc_archive 'CCDC 2259444'
loop_
_audit_author_name
_audit_author_address
'RAHUL KUMAR SHUKLA'
;IITB chemistry
India
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 N2 O2 S'
_chemical_formula_sum            'C31 H24 N2 O2 S'
_chemical_formula_weight         488.58
_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'
S S 0.3331 0.5567 '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                   9.3547(2)
_cell_length_b                   11.5560(3)
_cell_length_c                   12.3884(3)
_cell_angle_alpha                88.421(2)
_cell_angle_beta                 69.933(2)
_cell_angle_gamma                76.069(2)
_cell_volume                     1218.69(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.6860
_cell_measurement_theta_min      3.7890
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10290
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.744
_diffrn_reflns_theta_min         3.806
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -11.00   0.50    2.00    -- -101.00   0.00  36.00  360
  2  ω   -122.00  58.00   0.50    2.00    --  -32.00   0.00 108.00  360
  3  ω   -135.00 -11.00   0.50    2.00    -- -101.00  72.00 108.00  248
  4  ω   -135.00 -11.00   0.50    2.00    -- -101.00  72.00-108.00  248
  5  ω   -135.00 -13.00   0.50    2.00    -- -101.00  72.00  36.00  244
  6  ω   -189.00 -71.00   0.50    2.00    -- -101.00 -72.00-180.00  236
  7  ω    -66.00 -16.50   0.50    2.00    --  -32.00  72.00  36.00   99
  8  ω   -108.00 -17.00   0.50    2.00    -- -101.00  72.00 -36.00  182
  9  ω   -107.00 -18.00   0.50    2.00    -- -101.00  72.00-180.00  178
 10  ω    -53.00  -8.00   0.50    2.00    --  -32.00 -72.00-108.00   90
 11  ω   -187.00-132.50   0.50    2.00    -- -101.00 -72.00 108.00  109
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3808
_reflns_number_total             4601
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.474
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.033
_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)+(0.1599P)²+0.1835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S01 S 0.33920(7) 0.25764(5) 0.87975(5) 0.0329(2) Uani 1 1 d . . . . .
O002 O 0.1922(2) 0.32286(17) 0.87362(16) 0.0402(5) Uani 1 1 d . . . . .
O003 O 0.3438(2) 0.19460(18) 0.97994(15) 0.0454(5) Uani 1 1 d . . . . .
N004 N 0.4207(2) 0.15434(18) 0.76983(16) 0.0306(5) Uani 1 1 d . . . . .
N005 N 0.7017(3) 0.0896(2) 0.20961(18) 0.0368(5) Uani 1 1 d . . . . .
C006 C 0.6537(3) 0.0643(2) 0.6328(2) 0.0292(5) Uani 1 1 d . . . . .
C007 C 0.5485(3) 0.1267(2) 0.57573(19) 0.0273(5) Uani 1 1 d . . . . .
C008 C 0.2588(3) 0.2314(2) 0.6423(2) 0.0300(5) Uani 1 1 d . . . . .
C009 C 0.4108(3) 0.1797(2) 0.65826(19) 0.0284(5) Uani 1 1 d . . . . .
C00A C 0.5746(3) 0.0816(2) 0.7516(2) 0.0304(5) Uani 1 1 d . . . . .
C00B C 0.7382(3) 0.1796(2) 0.2566(2) 0.0314(5) Uani 1 1 d . . . . .
C00C C 0.5830(3) 0.1166(2) 0.44917(19) 0.0282(5) Uani 1 1 d . . . . .
H00A H 0.481981 0.133074 0.435389 0.034 Uiso 1 1 calc R . . . .
H00B H 0.639529 0.033141 0.420751 0.034 Uiso 1 1 calc R . . . .
C00D C 0.6791(3) 0.1987(2) 0.3785(2) 0.0289(5) Uani 1 1 d . . . . .
C00E C 0.1269(3) 0.1890(2) 0.7018(2) 0.0349(6) Uani 1 1 d . . . . .
H00E H 0.131771 0.132440 0.758343 0.042 Uiso 1 1 calc R . . . .
C00F C 0.7921(3) -0.0460(3) 0.7859(2) 0.0419(6) Uani 1 1 d . . . . .
H00F H 0.841100 -0.084332 0.837489 0.050 Uiso 1 1 calc R . . . .
C00G C 0.4662(3) 0.3529(2) 0.8523(2) 0.0329(5) Uani 1 1 d . . . . .
C00H C 0.7123(3) 0.2897(2) 0.4266(2) 0.0362(6) Uani 1 1 d . . . . .
H00H H 0.672932 0.303917 0.507904 0.043 Uiso 1 1 calc R . . . .
C00I C 0.6414(3) 0.0293(2) 0.8300(2) 0.0382(6) Uani 1 1 d . . . . .
H00I H 0.587225 0.043868 0.910551 0.046 Uiso 1 1 calc R . . . .
C00J C 0.8715(3) -0.0657(3) 0.6684(2) 0.0411(6) Uani 1 1 d . . . . .
H00J H 0.974025 -0.117258 0.640885 0.049 Uiso 1 1 calc R . . . .
C00K C 0.8046(3) -0.0120(2) 0.5902(2) 0.0348(6) Uani 1 1 d . . . . .
H00K H 0.859445 -0.026343 0.509713 0.042 Uiso 1 1 calc R . . . .
C00L C 0.8309(3) 0.2525(3) 0.1875(2) 0.0389(6) Uani 1 1 d . . . . .
C00M C -0.0107(3) 0.2293(3) 0.6788(2) 0.0417(6) Uani 1 1 d . . . . .
H00M H -0.100206 0.200513 0.719758 0.050 Uiso 1 1 calc R . . . .
C00N C 0.6577(4) 0.5101(3) 0.8117(3) 0.0546(9) Uani 1 1 d . . . . .
C00O C 0.5708(3) 0.3441(3) 0.9098(2) 0.0432(7) Uani 1 1 d . . . . .
H00O H 0.577494 0.284651 0.963571 0.052 Uiso 1 1 calc R . . . .
C00P C 0.8861(3) 0.2291(3) 0.0653(3) 0.0484(8) Uani 1 1 d . . . . .
H00P H 0.948730 0.275969 0.015702 0.058 Uiso 1 1 calc R . . . .
C00Q C 0.2491(3) 0.3131(2) 0.5596(2) 0.0379(6) Uani 1 1 d . . . . .
H00Q H 0.338212 0.342242 0.518403 0.046 Uiso 1 1 calc R . . . .
C00R C 0.4554(3) 0.4392(3) 0.7732(2) 0.0416(6) Uani 1 1 d . . . . .
H00R H 0.384090 0.443643 0.733196 0.050 Uiso 1 1 calc R . . . .
C00S C 0.1118(3) 0.3530(3) 0.5360(3) 0.0451(7) Uani 1 1 d . . . . .
H00S H 0.107023 0.408719 0.478736 0.054 Uiso 1 1 calc R . . . .
C00T C -0.0185(3) 0.3113(3) 0.5963(3) 0.0469(7) Uani 1 1 d . . . . .
H00T H -0.113394 0.338980 0.580975 0.056 Uiso 1 1 calc R . . . .
C00U C 0.8484(4) 0.1395(3) 0.0209(2) 0.0492(7) Uani 1 1 d . . . . .
H00U H 0.884827 0.122475 -0.059939 0.059 Uiso 1 1 calc R . . . .
C00V C 0.5503(4) 0.5189(3) 0.7533(3) 0.0528(8) Uani 1 1 d . . . . .
H00V H 0.542923 0.579186 0.700449 0.063 Uiso 1 1 calc R . . . .
C00W C 0.7555(4) 0.0731(3) 0.0958(2) 0.0461(7) Uani 1 1 d . . . . .
H00W H 0.728769 0.011580 0.063220 0.055 Uiso 1 1 calc R . . . .
C00X C 0.8619(3) 0.3445(3) 0.2408(3) 0.0485(7) Uani 1 1 d . . . . .
H00X H 0.923640 0.394254 0.195002 0.058 Uiso 1 1 calc R . . . .
C00Y C 0.8047(3) 0.3630(3) 0.3566(3) 0.0449(7) Uani 1 1 d . . . . .
H00Y H 0.826618 0.425634 0.391479 0.054 Uiso 1 1 calc R . . . .
C00Z C 0.6662(3) 0.4237(3) 0.8878(3) 0.0531(8) Uani 1 1 d . . . . .
H00Z H 0.739045 0.417590 0.926675 0.064 Uiso 1 1 calc R . . . .
C010 C 0.7615(5) 0.5966(5) 0.7902(4) 0.0892(16) Uani 1 1 d . . . . .
H01A H 0.724675 0.662274 0.746909 0.134 Uiso 1 1 calc GR . . . .
H01B H 0.869955 0.554952 0.745722 0.134 Uiso 1 1 calc GR . . . .
H01C H 0.757131 0.628677 0.863989 0.134 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
S01 O002 1.4265(19) . ?
S01 O003 1.430(2) . ?
S01 N004 1.6732(19) . ?
S01 C00G 1.752(3) . ?
N004 C009 1.434(3) . ?
N004 C00A 1.426(3) . ?
N005 C00B 1.370(3) . ?
N005 C00W 1.326(3) . ?
C006 C007 1.448(3) . ?
C006 C00A 1.397(3) . ?
C006 C00K 1.400(3) . ?
C007 C009 1.353(3) . ?
C007 C00C 1.490(3) . ?
C008 C009 1.482(3) . ?
C008 C00E 1.397(3) . ?
C008 C00Q 1.385(4) . ?
C00A C00I 1.379(3) . ?
C00B C00D 1.422(3) . ?
C00B C00L 1.413(4) . ?
C00C C00D 1.516(3) . ?
C00D C00H 1.370(4) . ?
C00E C00M 1.382(4) . ?
C00F C00I 1.396(4) . ?
C00F C00J 1.385(4) . ?
C00G C00O 1.379(4) . ?
C00G C00R 1.390(4) . ?
C00H C00Y 1.420(4) . ?
C00J C00K 1.382(4) . ?
C00L C00P 1.432(4) . ?
C00L C00X 1.403(4) . ?
C00M C00T 1.383(4) . ?
C00N C00V 1.410(5) . ?
C00N C00Z 1.361(5) . ?
C00N C010 1.513(5) . ?
C00O C00Z 1.389(5) . ?
C00P C00U 1.355(5) . ?
C00Q C00S 1.382(4) . ?
C00R C00V 1.388(4) . ?
C00S C00T 1.384(4) . ?
C00U C00W 1.391(4) . ?
C00X C00Y 1.351(5) . ?

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
O002 S01 O003 119.79(12) . . ?
O002 S01 N004 107.42(10) . . ?
O002 S01 C00G 108.84(12) . . ?
O003 S01 N004 105.59(11) . . ?
O003 S01 C00G 109.18(12) . . ?
N004 S01 C00G 105.00(11) . . ?
C009 N004 S01 121.60(16) . . ?
C00A N004 S01 118.74(16) . . ?
C00A N004 C009 106.85(18) . . ?
C00W N005 C00B 117.7(2) . . ?
C00A C006 C007 108.3(2) . . ?
C00A C006 C00K 119.5(2) . . ?
C00K C006 C007 131.9(2) . . ?
C006 C007 C00C 124.2(2) . . ?
C009 C007 C006 107.7(2) . . ?
C009 C007 C00C 127.5(2) . . ?
C00E C008 C009 120.3(2) . . ?
C00Q C008 C009 120.5(2) . . ?
C00Q C008 C00E 118.8(2) . . ?
N004 C009 C008 121.91(19) . . ?
C007 C009 N004 109.7(2) . . ?
C007 C009 C008 126.9(2) . . ?
C006 C00A N004 107.5(2) . . ?
C00I C00A N004 130.0(2) . . ?
C00I C00A C006 122.4(2) . . ?
N005 C00B C00D 117.9(2) . . ?
N005 C00B C00L 121.9(2) . . ?
C00L C00B C00D 120.2(2) . . ?
C007 C00C C00D 115.75(19) . . ?
C00B C00D C00C 118.3(2) . . ?
C00H C00D C00B 118.6(2) . . ?
C00H C00D C00C 123.1(2) . . ?
C00M C00E C008 120.2(3) . . ?
C00J C00F C00I 121.2(2) . . ?
C00O C00G S01 120.8(2) . . ?
C00O C00G C00R 121.1(3) . . ?
C00R C00G S01 118.0(2) . . ?
C00D C00H C00Y 120.9(3) . . ?
C00A C00I C00F 117.2(2) . . ?
C00K C00J C00F 121.3(2) . . ?
C00J C00K C006 118.3(2) . . ?
C00B C00L C00P 117.4(3) . . ?
C00X C00L C00B 119.1(3) . . ?
C00X C00L C00P 123.4(3) . . ?
C00E C00M C00T 120.2(3) . . ?
C00V C00N C010 120.1(4) . . ?
C00Z C00N C00V 119.4(3) . . ?
C00Z C00N C010 120.6(4) . . ?
C00G C00O C00Z 118.9(3) . . ?
C00U C00P C00L 119.6(3) . . ?
C00S C00Q C008 121.1(3) . . ?
C00V C00R C00G 119.1(3) . . ?
C00Q C00S C00T 119.6(3) . . ?
C00S C00T C00M 120.1(3) . . ?
C00P C00U C00W 118.8(3) . . ?
C00R C00V C00N 119.9(3) . . ?
N005 C00W C00U 124.6(3) . . ?
C00Y C00X C00L 120.6(3) . . ?
C00X C00Y C00H 120.7(3) . . ?
C00N C00Z C00O 121.5(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
- Detector area scaling
;
