# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_7mayb_0m
_database_code_depnum_ccdc_archive 'CCDC 2092855'
loop_
_audit_author_name
_audit_author_address
'Vierandra kumar'
;IIT Kanpur
India
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 Cl N3 O3 S'
_chemical_formula_sum            'C21 H16 Cl N3 O3 S'
_chemical_formula_weight         425.88
_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'
Cl Cl 0.1484 0.1585 '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      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                   8.3414(8)
_cell_length_b                   10.8615(11)
_cell_length_c                   11.6407(12)
_cell_angle_alpha                69.332(3)
_cell_angle_beta                 87.543(3)
_cell_angle_gamma                76.539(3)
_cell_volume                     958.77(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.346
_cell_measurement_theta_min      2.242
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.9541.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20402
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '/w scans with narrow frames'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             4789
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.385
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.085
_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)+(0.0328P)²+0.6397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0887
_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:
 C20(H20), C21(H21), C19(H19), C15(H15), C12(H12), C7(H7), C17(H17), C18(H18),
 C11(H11), C14(H14), C5(H5), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
S1 S 0.57184(4) 0.18559(3) 0.55784(3) 0.01188(9) Uani 1 1 d . . . . .
Cl1 Cl -0.21163(4) 0.47014(4) 0.19798(4) 0.02427(10) Uani 1 1 d . . . . .
O2 O 0.42574(12) 0.29124(10) 0.54465(9) 0.0162(2) Uani 1 1 d . . . . .
O3 O 0.57571(14) 0.05205(10) 0.64437(10) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.26073(14) 0.15235(12) -0.08151(10) 0.0234(2) Uani 1 1 d . . . . .
N1 N 0.60921(14) 0.18186(12) 0.22636(11) 0.0119(2) Uani 1 1 d . . . . .
N3 N 0.76411(15) 0.11226(12) 0.38974(11) 0.0149(2) Uani 1 1 d . . . . .
N2 N 0.76426(15) 0.11811(12) 0.27581(11) 0.0153(2) Uani 1 1 d . . . . .
C9 C 0.61072(17) 0.17355(13) 0.41262(12) 0.0121(3) Uani 1 1 d . . . . .
C8 C 0.50804(17) 0.21902(13) 0.30899(12) 0.0116(3) Uani 1 1 d . . . . .
C10 C 0.33180(17) 0.28616(14) 0.28358(12) 0.0120(3) Uani 1 1 d . . . . .
C20 C 0.86173(18) 0.41845(15) 0.59313(14) 0.0162(3) Uani 1 1 d . . . . .
H20 H 0.855187 0.510240 0.573757 0.019 Uiso 1 1 calc R U . . .
C16 C 0.74254(17) 0.23786(14) 0.59272(12) 0.0122(3) Uani 1 1 d . . . . .
C21 C 0.73133(17) 0.37582(14) 0.56106(13) 0.0140(3) Uani 1 1 d . . . . .
H21 H 0.637661 0.438653 0.518961 0.017 Uiso 1 1 calc R U . . .
C19 C 1.00221(18) 0.32339(16) 0.65433(14) 0.0181(3) Uani 1 1 d . . . . .
H19 H 1.089105 0.352089 0.676257 0.022 Uiso 1 1 calc R U . . .
C6 C 0.57272(17) 0.19791(14) 0.10179(12) 0.0130(3) Uani 1 1 d . . . . .
C13 C -0.00175(18) 0.39983(15) 0.23202(14) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.21599(17) 0.23169(14) 0.36347(13) 0.0137(3) Uani 1 1 d . . . . .
H15 H 0.251419 0.156680 0.434249 0.016 Uiso 1 1 calc R U . . .
C12 C 0.11128(18) 0.45738(15) 0.15244(14) 0.0172(3) Uani 1 1 d . . . . .
H12 H 0.075245 0.533420 0.082592 0.021 Uiso 1 1 calc R U . . .
C7 C 0.43506(18) 0.15821(14) 0.07725(13) 0.0146(3) Uani 1 1 d . . . . .
H7 H 0.370712 0.118204 0.140275 0.018 Uiso 1 1 calc R U . . .
C17 C 0.88332(18) 0.14181(14) 0.65292(13) 0.0157(3) Uani 1 1 d . . . . .
H17 H 0.889776 0.049988 0.672582 0.019 Uiso 1 1 calc R U . . .
C2 C 0.39663(18) 0.18019(14) -0.04446(14) 0.0166(3) Uani 1 1 d . . . . .
C18 C 1.01397(18) 0.18594(15) 0.68303(14) 0.0184(3) Uani 1 1 d . . . . .
H18 H 1.109365 0.123378 0.722426 0.022 Uiso 1 1 calc R U . . .
C11 C 0.27848(18) 0.40014(14) 0.17832(13) 0.0153(3) Uani 1 1 d . . . . .
H11 H 0.355240 0.437688 0.125520 0.018 Uiso 1 1 calc R U . . .
C14 C 0.04893(18) 0.28835(15) 0.33827(13) 0.0159(3) Uani 1 1 d . . . . .
H14 H -0.028139 0.252250 0.391715 0.019 Uiso 1 1 calc R U . . .
C5 C 0.67507(18) 0.25311(15) 0.01155(14) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.766756 0.278322 0.030712 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4982(2) 0.23507(16) -0.13742(14) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.472659 0.248263 -0.218525 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6364(2) 0.26979(17) -0.10933(14) 0.0213(3) Uani 1 1 d . . . . .
H4 H 0.704645 0.304743 -0.171618 0.026 Uiso 1 1 calc R U . . .
C1 C 0.1454(2) 0.11105(19) 0.00866(17) 0.0293(4) Uani 1 1 d . . . . .
H1A H 0.048529 0.107024 -0.030222 0.044 Uiso 1 1 calc R U . . .
H1B H 0.115758 0.174898 0.050148 0.044 Uiso 1 1 calc R U . . .
H1C H 0.193847 0.023268 0.067120 0.044 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
S1 O2 1.4374(11) . ?
S1 O3 1.4385(11) . ?
S1 C9 1.7519(14) . ?
S1 C16 1.7616(14) . ?
Cl1 C13 1.7403(15) . ?
O1 C2 1.3624(18) . ?
O1 C1 1.418(2) . ?
N1 N2 1.3598(16) . ?
N1 C8 1.3587(17) . ?
N1 C6 1.4354(17) . ?
N3 N2 1.3051(17) . ?
N3 C9 1.3604(18) . ?
C9 C8 1.3798(19) . ?
C8 C10 1.4718(19) . ?
C10 C15 1.3960(19) . ?
C10 C11 1.3969(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C20 C19 1.391(2) . ?
C16 C21 1.3920(19) . ?
C16 C17 1.3938(19) . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.390(2) . ?
C6 C7 1.3899(19) . ?
C6 C5 1.382(2) . ?
C13 C12 1.389(2) . ?
C13 C14 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.384(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(2) . ?
C7 H7 0.9300 . ?
C7 C2 1.390(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(2) . ?
C2 C3 1.395(2) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.396(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
O2 S1 O3 119.07(7) . . ?
O2 S1 C9 107.41(6) . . ?
O2 S1 C16 108.99(6) . . ?
O3 S1 C9 108.09(6) . . ?
O3 S1 C16 108.14(7) . . ?
C9 S1 C16 104.15(6) . . ?
C2 O1 C1 117.18(12) . . ?
N2 N1 C6 118.98(11) . . ?
C8 N1 N2 111.61(11) . . ?
C8 N1 C6 129.40(12) . . ?
N2 N3 C9 108.53(11) . . ?
N3 N2 N1 107.15(11) . . ?
N3 C9 S1 119.57(10) . . ?
N3 C9 C8 110.03(12) . . ?
C8 C9 S1 130.40(11) . . ?
N1 C8 C9 102.68(12) . . ?
N1 C8 C10 124.22(12) . . ?
C9 C8 C10 133.06(13) . . ?
C15 C10 C8 119.34(12) . . ?
C15 C10 C11 119.63(13) . . ?
C11 C10 C8 120.97(12) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.79(13) . . ?
C19 C20 H20 120.1 . . ?
C21 C16 S1 118.47(11) . . ?
C21 C16 C17 121.51(13) . . ?
C17 C16 S1 120.01(11) . . ?
C20 C21 C16 119.18(13) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.65(13) . . ?
C18 C19 H19 119.7 . . ?
C7 C6 N1 118.46(12) . . ?
C5 C6 N1 118.60(13) . . ?
C5 C6 C7 122.94(13) . . ?
C12 C13 Cl1 119.14(11) . . ?
C14 C13 Cl1 119.36(12) . . ?
C14 C13 C12 121.50(13) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.58(13) . . ?
C14 C15 H15 119.7 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.23(13) . . ?
C11 C12 H12 120.4 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C2 117.88(13) . . ?
C2 C7 H7 121.1 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.72(13) . . ?
C18 C17 H17 120.6 . . ?
O1 C2 C7 123.73(14) . . ?
O1 C2 C3 115.88(13) . . ?
C7 C2 C3 120.39(14) . . ?
C19 C18 C17 120.13(13) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.10(13) . . ?
C12 C11 H11 120.0 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.94(13) . . ?
C15 C14 H14 120.5 . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C4 117.83(14) . . ?
C4 C5 H5 121.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.14(14) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.76(14) . . ?
C3 C4 H4 119.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
S1 C9 C8 N1 178.95(11) . . . . ?
S1 C9 C8 C10 -3.5(2) . . . . ?
S1 C16 C21 C20 176.97(11) . . . . ?
S1 C16 C17 C18 -177.82(11) . . . . ?
Cl1 C13 C12 C11 -178.92(11) . . . . ?
Cl1 C13 C14 C15 178.88(11) . . . . ?
O2 S1 C9 N3 160.45(11) . . . . ?
O2 S1 C9 C8 -18.76(15) . . . . ?
O2 S1 C16 C21 -22.23(13) . . . . ?
O2 S1 C16 C17 156.48(11) . . . . ?
O3 S1 C9 N3 -69.90(12) . . . . ?
O3 S1 C9 C8 110.89(14) . . . . ?
O3 S1 C16 C21 -153.03(11) . . . . ?
O3 S1 C16 C17 25.68(13) . . . . ?
O1 C2 C3 C4 178.36(14) . . . . ?
N1 C8 C10 C15 127.48(14) . . . . ?
N1 C8 C10 C11 -49.93(19) . . . . ?
N1 C6 C7 C2 177.01(12) . . . . ?
N1 C6 C5 C4 -179.09(13) . . . . ?
N3 C9 C8 N1 -0.32(15) . . . . ?
N3 C9 C8 C10 177.25(14) . . . . ?
N2 N1 C8 C9 -0.21(15) . . . . ?
N2 N1 C8 C10 -178.07(12) . . . . ?
N2 N1 C6 C7 129.33(14) . . . . ?
N2 N1 C6 C5 -51.19(18) . . . . ?
N2 N3 C9 S1 -178.60(10) . . . . ?
N2 N3 C9 C8 0.76(16) . . . . ?
C9 S1 C16 C21 92.17(12) . . . . ?
C9 S1 C16 C17 -89.12(12) . . . . ?
C9 N3 N2 N1 -0.86(15) . . . . ?
C9 C8 C10 C15 -49.6(2) . . . . ?
C9 C8 C10 C11 132.94(16) . . . . ?
C8 N1 N2 N3 0.69(15) . . . . ?
C8 N1 C6 C7 -48.9(2) . . . . ?
C8 N1 C6 C5 130.62(15) . . . . ?
C8 C10 C15 C14 -176.43(13) . . . . ?
C8 C10 C11 C12 176.35(13) . . . . ?
C10 C15 C14 C13 0.3(2) . . . . ?
C20 C19 C18 C17 -1.3(2) . . . . ?
C16 S1 C9 N3 44.94(12) . . . . ?
C16 S1 C9 C8 -134.27(13) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C21 C20 C19 C18 0.5(2) . . . . ?
C21 C16 C17 C18 0.9(2) . . . . ?
C19 C20 C21 C16 1.1(2) . . . . ?
C6 N1 N2 N3 -177.81(11) . . . . ?
C6 N1 C8 C9 178.08(13) . . . . ?
C6 N1 C8 C10 0.2(2) . . . . ?
C6 C7 C2 O1 -176.56(13) . . . . ?
C6 C7 C2 C3 2.7(2) . . . . ?
C6 C5 C4 C3 1.5(2) . . . . ?
C13 C12 C11 C10 -0.2(2) . . . . ?
C15 C10 C11 C12 -1.1(2) . . . . ?
C12 C13 C14 C15 -1.6(2) . . . . ?
C7 C6 C5 C4 0.4(2) . . . . ?
C7 C2 C3 C4 -1.0(2) . . . . ?
C17 C16 C21 C20 -1.7(2) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C11 C10 C15 C14 1.0(2) . . . . ?
C14 C13 C12 C11 1.5(2) . . . . ?
C5 C6 C7 C2 -2.4(2) . . . . ?
C1 O1 C2 C7 6.3(2) . . . . ?
C1 O1 C2 C3 -173.02(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
