# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_ss_1_a
_database_code_depnum_ccdc_archive 'CCDC 2354895'
loop_
_audit_author_name
_audit_author_address
'Vijay Thiruvenkatam'
;Department of Biological Sciences and Engineering IIT Gandhinagar 
India
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8.50 H13.10 N2 S0.50'
_chemical_formula_weight         159.34

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0942(3)
_cell_length_b                   10.8140(5)
_cell_length_c                   12.5483(6)
_cell_angle_alpha                79.4090(10)
_cell_angle_beta                 79.1460(10)
_cell_angle_gamma                76.0010(10)
_cell_volume                     907.66(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5845
_cell_measurement_theta_min      2.385
_cell_measurement_theta_max      27.23

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20119
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4508
_reflns_number_gt                3370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.2440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4508
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.5604(2) 0.28674(15) 0.54346(12) 0.0433(4) Uani 1 1 d . . . . .
H1 H 0.466(4) 0.293(2) 0.510(2) 0.065 Uiso 1 1 d . U . . .
S1 S 0.93520(8) 0.17714(5) 0.56483(5) 0.0604(2) Uani 1 1 d . . . . .
N2 N 0.5604(2) 0.37211(14) 0.61337(11) 0.0410(3) Uani 1 1 d . . . . .
N3 N 0.7053(2) 0.12387(15) 0.44527(13) 0.0454(4) Uani 1 1 d . . . . .
H3 H 0.797(4) 0.062(2) 0.433(2) 0.068 Uiso 1 1 d . U . . .
N4 N 0.5296(2) 0.14891(15) 0.40454(12) 0.0460(4) Uani 1 1 d . . . . .
C1 C 0.3951(3) 0.44513(16) 0.64390(13) 0.0401(4) Uani 1 1 d . . . . .
C8 C 0.4111(3) 0.53615(18) 0.71842(15) 0.0465(4) Uani 1 1 d . . . . .
H8A H 0.305583 0.611865 0.711175 0.056 Uiso 1 1 calc R U . . .
H8B H 0.534353 0.563960 0.694087 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5106(3) 0.08091(18) 0.33555(15) 0.0454(4) Uani 1 1 d . . . . .
C10 C 0.6640(3) -0.02949(19) 0.29489(17) 0.0533(5) Uani 1 1 d . . . . .
H10A H 0.600964 -0.080791 0.262706 0.064 Uiso 1 1 calc R U . . .
H10B H 0.718985 -0.083731 0.357067 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8311(4) 0.0106(3) 0.21038(19) 0.0703(6) Uani 1 1 d . . . . .
H11C H 0.884506 -0.055881 0.163825 0.084 Uiso 0.6 1 calc R U P A 2
H11D H 0.934950 0.016740 0.248324 0.084 Uiso 0.6 1 calc R U P A 2
H11A H 0.869075 0.079415 0.235516 0.084 Uiso 0.4 1 calc R U P B 1
H11B H 0.942592 -0.061963 0.210867 0.084 Uiso 0.4 1 calc R U P B 1
C16 C 0.3159(3) 0.1170(2) 0.29450(19) 0.0623(6) Uani 1 1 d . . . . .
H16C H 0.273361 0.038287 0.294442 0.075 Uiso 0.6 1 calc R U P C 2
H16D H 0.221108 0.165118 0.346621 0.075 Uiso 0.6 1 calc R U P C 2
H16A H 0.251421 0.204246 0.306775 0.075 Uiso 0.4 1 calc R U P D 1
H16B H 0.232338 0.059712 0.334756 0.075 Uiso 0.4 1 calc R U P D 1
C17 C 0.7237(3) 0.19779(16) 0.51720(14) 0.0402(4) Uani 1 1 d . . . . .
C2 C 0.2021(3) 0.4499(2) 0.60766(16) 0.0503(4) Uani 1 1 d . . . . .
H2A H 0.198931 0.363432 0.598247 0.060 Uiso 1 1 calc R U . . .
H2B H 0.198873 0.502708 0.536345 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0167(3) 0.5014(2) 0.68301(19) 0.0642(6) Uani 1 1 d . . . . .
H3A H 0.031350 0.579389 0.705363 0.077 Uiso 1 1 calc R U . . .
H3B H -0.092662 0.524651 0.641860 0.077 Uiso 1 1 calc R U . . .
C4 C -0.0336(3) 0.4088(3) 0.7850(2) 0.0754(7) Uani 1 1 d . . . . .
H4A H -0.066917 0.336549 0.762552 0.090 Uiso 1 1 calc R U . . .
H4B H -0.150083 0.452204 0.828786 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1259(4) 0.3559(3) 0.85789(19) 0.0697(6) Uani 1 1 d . . . . .
H5A H 0.235966 0.302452 0.817544 0.084 Uiso 1 1 calc R U . . .
H5B H 0.074670 0.301019 0.921366 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2020(3) 0.4573(3) 0.89797(17) 0.0636(6) Uani 1 1 d . . . . .
H6A H 0.107283 0.538482 0.889873 0.076 Uiso 1 1 calc R U . . .
H6B H 0.209836 0.431802 0.975552 0.076 Uiso 1 1 calc R U . . .
C7 C 0.4018(3) 0.4785(2) 0.83876(16) 0.0527(5) Uani 1 1 d . . . . .
H7A H 0.494811 0.396331 0.844292 0.063 Uiso 1 1 calc R U . . .
H7B H 0.444610 0.534666 0.876873 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3085(6) 0.1946(5) 0.1829(4) 0.0660(11) Uani 0.6 1 d . . P E 2
H18 H 0.189090 0.251513 0.174570 0.079 Uiso 0.6 1 calc R U P E 2
C13 C 0.4318(10) 0.1200(7) 0.0913(6) 0.0829(18) Uani 0.6 1 d . . P E 1
H13A H 0.368911 0.113596 0.034458 0.099 Uiso 0.6 1 calc R U P E 1
C19 C 0.7655(8) 0.1456(5) 0.1346(4) 0.0669(10) Uani 0.6 1 d . . P E 2
H19A H 0.854217 0.197872 0.129884 0.080 Uiso 0.6 1 calc R U P E 2
C14 C 0.6375(11) 0.1468(7) 0.0491(4) 0.092(2) Uani 0.6 1 d . . P E 1
H14A H 0.663867 0.147749 -0.029689 0.111 Uiso 0.6 1 calc R U P E 1
H14B H 0.637768 0.232103 0.063037 0.111 Uiso 0.6 1 calc R U P E 1
C12 C 0.3467(12) 0.1074(10) 0.1657(7) 0.082(2) Uani 0.4 1 d . . P E 1
H13B H 0.240983 0.077242 0.154304 0.098 Uiso 0.4 1 calc R U P E 1
C15 C 0.8001(11) 0.0531(8) 0.0985(5) 0.0802(18) Uani 0.4 1 d . . P E 1
C20 C 0.6660(14) 0.1866(8) 0.0944(9) 0.091(3) Uani 0.4 1 d . . P E 2
H19B H 0.715163 0.242574 0.036251 0.109 Uiso 0.4 1 calc R U P E 2
C21 C 0.4513(16) 0.1960(12) 0.0887(8) 0.096(3) Uani 0.4 1 d . . P E 2
H21 H 0.412875 0.203002 0.020541 0.115 Uiso 0.4 1 calc R U P E 2


_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
N1 C17 1.345(2) . ?
N1 N2 1.385(2) . ?
N1 H1 0.84(2) . ?
S1 C17 1.6688(18) . ?
N2 C1 1.281(2) . ?
N3 C17 1.353(2) . ?
N3 N4 1.384(2) . ?
N3 H3 0.83(2) . ?
N4 C9 1.278(2) . ?
C1 C2 1.508(2) . ?
C1 C8 1.513(2) . ?
C8 C7 1.520(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.502(3) . ?
C9 C16 1.503(3) . ?
C10 C11 1.525(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C15 1.436(7) . ?
C11 C19 1.606(6) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 C18 1.497(5) . ?
C16 C12 1.609(9) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C2 C3 1.518(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.516(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.525(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.520(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 C21 1.405(11) . ?
C18 H18 0.9300 . ?
C13 C12 1.017(9) . ?
C13 C14 1.533(10) . ?
C13 H13A 0.9300 . ?
C19 C20 0.922(9) . ?
C19 H19A 0.9300 . ?
C14 C15 1.488(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 H13B 0.9300 . ?
C20 C21 1.516(14) . ?
C20 H19B 0.9300 . ?
C21 H21 0.9300 . ?

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
C17 N1 N2 120.22(15) . . ?
C17 N1 H1 116.9(16) . . ?
N2 N1 H1 122.6(16) . . ?
C1 N2 N1 116.86(15) . . ?
C17 N3 N4 118.54(15) . . ?
C17 N3 H3 116.8(17) . . ?
N4 N3 H3 124.4(17) . . ?
C9 N4 N3 119.33(15) . . ?
N2 C1 C2 126.01(16) . . ?
N2 C1 C8 112.80(15) . . ?
C2 C1 C8 121.11(15) . . ?
C1 C8 C7 114.26(15) . . ?
C1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N4 C9 C10 125.42(17) . . ?
N4 C9 C16 115.38(17) . . ?
C10 C9 C16 119.20(17) . . ?
C9 C10 C11 114.41(18) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C15 C11 C10 119.1(4) . . ?
C10 C11 C19 113.6(2) . . ?
C10 C11 H11C 108.9 . . ?
C19 C11 H11C 108.9 . . ?
C10 C11 H11D 108.9 . . ?
C19 C11 H11D 108.9 . . ?
H11C C11 H11D 107.7 . . ?
C15 C11 H11A 107.5 . . ?
C10 C11 H11A 107.5 . . ?
C15 C11 H11B 107.5 . . ?
C10 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
C18 C16 C9 117.1(2) . . ?
C9 C16 C12 110.3(3) . . ?
C18 C16 H16C 108.0 . . ?
C9 C16 H16C 108.0 . . ?
C18 C16 H16D 108.0 . . ?
C9 C16 H16D 108.0 . . ?
H16C C16 H16D 107.3 . . ?
C9 C16 H16A 109.6 . . ?
C12 C16 H16A 109.6 . . ?
C9 C16 H16B 109.6 . . ?
C12 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 N3 114.02(16) . . ?
N1 C17 S1 125.06(13) . . ?
N3 C17 S1 120.92(13) . . ?
C1 C2 C3 116.72(16) . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C3 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C2 114.9(2) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 116.23(18) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 C6 115.4(2) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 114.92(18) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 116.08(17) . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C21 C18 C16 131.0(5) . . ?
C21 C18 H18 114.5 . . ?
C16 C18 H18 114.5 . . ?
C12 C13 C14 136.1(6) . . ?
C12 C13 H13A 111.9 . . ?
C14 C13 H13A 111.9 . . ?
C20 C19 C11 138.8(7) . . ?
C20 C19 H19A 110.6 . . ?
C11 C19 H19A 110.6 . . ?
C15 C14 C13 115.2(6) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C13 C12 C16 147.0(7) . . ?
C13 C12 H13B 106.5 . . ?
C16 C12 H13B 106.5 . . ?
C11 C15 C14 131.8(5) . . ?
C19 C20 C21 142.9(9) . . ?
C19 C20 H19B 108.5 . . ?
C21 C20 H19B 108.5 . . ?
C18 C21 C20 122.1(8) . . ?
C18 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?

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
C17 N1 N2 C1 -172.93(16) . . . . ?
C17 N3 N4 C9 179.21(16) . . . . ?
N1 N2 C1 C2 -2.3(3) . . . . ?
N1 N2 C1 C8 -179.05(14) . . . . ?
N2 C1 C8 C7 -84.92(19) . . . . ?
C2 C1 C8 C7 98.1(2) . . . . ?
N3 N4 C9 C10 1.6(3) . . . . ?
N3 N4 C9 C16 -178.89(17) . . . . ?
N4 C9 C10 C11 -76.2(3) . . . . ?
C16 C9 C10 C11 104.3(2) . . . . ?
C9 C10 C11 C15 -79.2(4) . . . . ?
C9 C10 C11 C19 -31.2(3) . . . . ?
N4 C9 C16 C18 101.6(3) . . . . ?
C10 C9 C16 C18 -78.8(3) . . . . ?
N4 C9 C16 C12 140.5(4) . . . . ?
C10 C9 C16 C12 -39.9(5) . . . . ?
N2 N1 C17 N3 -177.76(15) . . . . ?
N2 N1 C17 S1 1.4(2) . . . . ?
N4 N3 C17 N1 2.1(2) . . . . ?
N4 N3 C17 S1 -177.10(13) . . . . ?
N2 C1 C2 C3 157.11(19) . . . . ?
C8 C1 C2 C3 -26.4(3) . . . . ?
C1 C2 C3 C4 -75.8(3) . . . . ?
C2 C3 C4 C5 55.4(3) . . . . ?
C3 C4 C5 C6 56.0(3) . . . . ?
C4 C5 C6 C7 -103.5(2) . . . . ?
C5 C6 C7 C8 66.1(3) . . . . ?
C1 C8 C7 C6 -71.7(2) . . . . ?
C9 C16 C18 C21 32.2(9) . . . . ?
C10 C11 C19 C20 -47.0(14) . . . . ?
C12 C13 C14 C15 55.5(16) . . . . ?
C14 C13 C12 C16 11(3) . . . . ?
C9 C16 C12 C13 -36(2) . . . . ?
C10 C11 C15 C14 47.9(11) . . . . ?
C13 C14 C15 C11 -55.5(11) . . . . ?
C11 C19 C20 C21 29(3) . . . . ?
C16 C18 C21 C20 -39.9(15) . . . . ?
C19 C20 C21 C18 40(3) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044

