# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2011118'
loop_
_audit_author_name
_audit_author_address
'Shaikh M Mobin'
;IIT Indore
India
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 N2 O2 S'
_chemical_formula_weight         730.88

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'

_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                   9.744(4)
_cell_length_b                   13.109(4)
_cell_length_c                   16.277(4)
_cell_angle_alpha                101.24(2)
_cell_angle_beta                 97.14(3)
_cell_angle_gamma                92.17(3)
_cell_volume                     2019.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    957
_cell_measurement_theta_min      4.5740
_cell_measurement_theta_max      45.9760

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_T_min  0.67198
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.262
_oxdiff_exptl_absorpt_empirical_full_max 13.335
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            14813
_diffrn_reflns_av_unetI/netI     0.3291
_diffrn_reflns_av_R_equivalents  0.2796
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.975
_diffrn_reflns_theta_max         70.709
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7421
_reflns_number_gt                847
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7421
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4214
_refine_ls_R_factor_gt           0.1625
_refine_ls_wR_factor_ref         0.5677
_refine_ls_wR_factor_gt          0.3730
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_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
S1 S 0.6734(5) 0.5592(3) 0.3352(3) 0.154(2) Uani 1 1 d . . . . .
N1 N 0.959(2) 0.6540(15) 0.3403(12) 0.157(7) Uani 1 1 d . . . . .
N2 N 0.6106(19) 0.3801(12) 0.5765(12) 0.218(9) Uani 1 1 d . . . . .
C1 C 0.797(3) 0.5992(13) 0.4228(13) 0.137(7) Uani 1 1 d . . . . .
C2 C 0.768(2) 0.5742(12) 0.5023(16) 0.154(8) Uani 1 1 d . . . . .
H2 H 0.6872 0.5347 0.5026 0.185 Uiso 1 1 calc R U . . .
C3 C 0.859(3) 0.6071(18) 0.581(2) 0.164(10) Uani 1 1 d . . . . .
C4 C 0.987(4) 0.6483(19) 0.5746(19) 0.219(15) Uani 1 1 d . . . . .
H4 H 1.0488 0.6701 0.6238 0.263 Uiso 1 1 calc R U . . .
C5 C 1.0289(19) 0.6590(12) 0.4988(17) 0.161(10) Uani 1 1 d . . . . .
H5 H 1.1205 0.6809 0.4978 0.193 Uiso 1 1 calc R U . . .
C6 C 0.927(3) 0.6355(14) 0.415(2) 0.159(10) Uani 1 1 d . . . . .
C7 C 0.823(2) 0.5980(18) 0.6629(17) 0.163(10) Uani 1 1 d . . . . .
H7 H 0.8765 0.6418 0.7084 0.196 Uiso 1 1 calc R U . . .
C8 C 0.728(3) 0.5376(18) 0.6833(16) 0.190(11) Uani 1 1 d . . . . .
C9 C 0.657(2) 0.4545(16) 0.6235(13) 0.188(10) Uani 1 1 d . . . . .
C10 C 0.690(2) 0.5475(15) 0.7675(15) 0.160(8) Uani 1 1 d . . . . .
C11 C 0.648(2) 0.4651(15) 0.8011(14) 0.156(8) Uani 1 1 d . . . . .
H11 H 0.6382 0.3997 0.7656 0.188 Uiso 1 1 calc R U . . .
C12 C 0.618(2) 0.4704(18) 0.8855(17) 0.181(8) Uani 1 1 d . . . . .
H12 H 0.5756 0.4131 0.9002 0.217 Uiso 1 1 calc R U . . .
C13 C 0.654(2) 0.5649(18) 0.9476(14) 0.181(9) Uani 1 1 d . . . . .
H13 H 0.6491 0.5681 1.0047 0.217 Uiso 1 1 calc R U . . .
C14 C 0.697(3) 0.6513(16) 0.9170(13) 0.167(9) Uani 1 1 d . . . . .
H14 H 0.7006 0.7177 0.9507 0.201 Uiso 1 1 calc R U . . .
C15 C 0.732(3) 0.6385(13) 0.8384(14) 0.193(10) Uani 1 1 d . . . . .
H15 H 0.7881 0.6917 0.8272 0.232 Uiso 1 1 calc R U . . .
C16 C 0.791(2) 0.5201(12) 0.2604(11) 0.162(8) Uani 1 1 d . . . . .
C17 C 0.923(3) 0.5754(13) 0.2586(16) 0.172(11) Uani 1 1 d . . . . .
C18 C 1.003(3) 0.5515(15) 0.1932(12) 0.185(11) Uani 1 1 d . . . . .
H18 H 1.0845 0.5902 0.1914 0.222 Uiso 1 1 calc R U . . .
C19 C 0.954(2) 0.4669(12) 0.1319(11) 0.160(9) Uani 1 1 d . . . . .
H19 H 1.0115 0.4452 0.0914 0.192 Uiso 1 1 calc R U . . .
C20 C 0.836(2) 0.4126(11) 0.1227(12) 0.140(7) Uani 1 1 d . . . . .
C21 C 0.741(2) 0.4379(10) 0.1842(10) 0.148(8) Uani 1 1 d . . . . .
H21 H 0.6531 0.4045 0.1766 0.177 Uiso 1 1 calc R U . . .
C22 C 0.785(2) 0.3172(12) 0.0550(12) 0.144(8) Uani 1 1 d . . . . .
C23 C 0.6818(18) 0.2462(12) 0.0652(11) 0.150(8) Uani 1 1 d . . . . .
H23 H 0.6426 0.2548 0.1151 0.180 Uiso 1 1 calc R U . . .
C24 C 0.637(2) 0.1593(12) -0.0027(12) 0.154(8) Uani 1 1 d . . . . .
H24 H 0.5634 0.1146 0.0023 0.185 Uiso 1 1 calc R U . . .
C25 C 0.699(2) 0.1401(14) -0.0749(14) 0.154(8) Uani 1 1 d . . . . .
C26 C 0.8107(19) 0.2142(14) -0.0873(12) 0.183(10) Uani 1 1 d . . . . .
H26 H 0.8544 0.2063 -0.1356 0.220 Uiso 1 1 calc R U . . .
C27 C 0.8440(18) 0.3017(10) -0.0142(11) 0.142(7) Uani 1 1 d . . . . .
H27 H 0.9138 0.3505 -0.0174 0.170 Uiso 1 1 calc R U . . .
C28 C 0.6558(18) 0.0458(13) -0.1423(10) 0.162(9) Uani 1 1 d . . . . .
C29 C 0.537(2) 0.0254(9) -0.1781(9) 0.127(6) Uani 1 1 d . . . . .
C31 C 0.780(2) -0.0246(14) -0.1648(16) 0.159(9) Uani 1 1 d . . . . .
C32 C 0.857(2) -0.0501(16) -0.1069(14) 0.155(9) Uani 1 1 d . . . . .
H32 H 0.8405 -0.0277 -0.0515 0.186 Uiso 1 1 calc R U . . .
C33 C 0.969(3) -0.1118(15) -0.1226(16) 0.184(10) Uani 1 1 d . . . . .
H33 H 1.0184 -0.1368 -0.0789 0.221 Uiso 1 1 calc R U . . .
C34 C 1.005(3) -0.1356(18) -0.203(2) 0.186(12) Uani 1 1 d . . . . .
H34 H 1.0867 -0.1669 -0.2133 0.223 Uiso 1 1 calc R U . . .
C35 C 0.926(3) -0.1145(18) -0.2617(18) 0.202(13) Uani 1 1 d . . . . .
H35 H 0.9409 -0.1427 -0.3167 0.242 Uiso 1 1 calc R U . . .
C36 C 0.809(2) -0.0470(13) -0.2498(13) 0.142(7) Uani 1 1 d . . . . .
H36 H 0.7599 -0.0216 -0.2934 0.171 Uiso 1 1 calc R U . . .
C37 C 0.479(2) -0.0709(13) -0.2460(14) 0.157(8) Uani 1 1 d . . . . .
C38 C 0.396(2) -0.0632(14) -0.3230(17) 0.219(13) Uani 1 1 d . . . . .
H38 H 0.3749 0.0029 -0.3316 0.262 Uiso 1 1 calc R U . . .
C39 C 0.343(2) -0.1519(17) -0.3884(13) 0.225(12) Uani 1 1 d . . . . .
H39 H 0.2904 -0.1478 -0.4391 0.270 Uiso 1 1 calc R U . . .
C40 C 0.388(2) -0.2557(16) -0.3624(16) 0.202(11) Uani 1 1 d . . . . .
H40 H 0.3533 -0.3193 -0.3963 0.242 Uiso 1 1 calc R U . . .
C41 C 0.470(2) -0.2538(14) -0.2952(13) 0.168(9) Uani 1 1 d . . . . .
H41 H 0.5050 -0.3170 -0.2884 0.201 Uiso 1 1 calc R U . . .
C42 C 0.5123(17) -0.1700(11) -0.2317(10) 0.150(8) Uani 1 1 d . . . . .
H42 H 0.5615 -0.1781 -0.1809 0.180 Uiso 1 1 calc R U . . .
C43 C 0.416(3) 0.0958(13) -0.1616(13) 0.148(8) Uani 1 1 d . . . . .
C44 C 0.291(3) 0.0669(13) -0.1335(13) 0.153(8) Uani 1 1 d . . . . .
H44 H 0.2786 -0.0014 -0.1261 0.183 Uiso 1 1 calc R U . . .
C45 C 0.185(2) 0.1311(16) -0.1163(11) 0.167(8) Uani 1 1 d . . . . .
H45 H 0.1106 0.1096 -0.0921 0.201 Uiso 1 1 calc R U . . .
C46 C 0.195(3) 0.2346(15) -0.1371(13) 0.173(9) Uani 1 1 d . . . . .
H46 H 0.1204 0.2771 -0.1345 0.208 Uiso 1 1 calc R U . . .
C47 C 0.322(3) 0.2681(15) -0.1618(15) 0.186(11) Uani 1 1 d . . . . .
H47 H 0.3359 0.3372 -0.1662 0.224 Uiso 1 1 calc R U . . .
C48 C 0.4251(19) 0.1995(14) -0.1793(11) 0.153(7) Uani 1 1 d . . . . .
H48 H 0.5008 0.2208 -0.2028 0.184 Uiso 1 1 calc R U . . .
C49 C 1.069(3) 0.7373(17) 0.3353(12) 0.228(13) Uani 1 1 d . . . . .
H49A H 1.0732 0.7411 0.2767 0.274 Uiso 1 1 calc R U . . .
H49B H 1.1591 0.7200 0.3594 0.274 Uiso 1 1 calc R U . . .
C50 C 1.028(3) 0.8526(13) 0.3890(14) 0.226(12) Uani 1 1 d . . . . .
H50A H 1.0330 0.8480 0.4480 0.271 Uiso 1 1 calc R U . . .
H50B H 1.0993 0.9046 0.3853 0.271 Uiso 1 1 calc R U . . .
C51 C 0.891(3) 0.892(2) 0.363(2) 0.32(2) Uani 1 1 d . . . . .
H51A H 0.8819 0.9578 0.3991 0.477 Uiso 1 1 calc R U . . .
H51B H 0.8854 0.8997 0.3056 0.477 Uiso 1 1 calc R U . . .
H51C H 0.8189 0.8428 0.3686 0.477 Uiso 1 1 calc R U . . .
O111 O 0.555(4) 0.149(2) -0.3912(18) 0.55(2) Uani 1 1 d . . . . .
O222 O 0.698(4) 0.904(2) 0.5192(15) 0.56(2) Uani 1 1 d . . . . .


_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 C1 1.728(19) . ?
S1 C16 1.789(19) . ?
N1 C6 1.35(3) . ?
N1 C17 1.51(2) . ?
N1 C49 1.52(2) . ?
N2 C9 1.155(16) . ?
C1 C6 1.37(3) . ?
C1 C2 1.45(2) . ?
C2 C3 1.44(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(3) . ?
C3 C7 1.45(3) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.56(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.31(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(2) . ?
C8 C10 1.45(3) . ?
C10 C11 1.37(2) . ?
C10 C15 1.49(2) . ?
C11 C12 1.43(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.44(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.46(3) . ?
C16 C21 1.491(19) . ?
C17 C18 1.39(3) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.30(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.45(2) . ?
C20 C22 1.519(18) . ?
C21 H21 0.9300 . ?
C22 C27 1.31(2) . ?
C22 C23 1.39(2) . ?
C23 C24 1.436(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.49(3) . ?
C25 C28 1.493(19) . ?
C26 C27 1.477(17) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.222(18) . ?
C28 C31 1.59(2) . ?
C29 C43 1.54(2) . ?
C29 C37 1.543(19) . ?
C31 C32 1.24(2) . ?
C31 C36 1.42(2) . ?
C32 C33 1.40(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.38(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.22(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.48(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.41(2) . ?
C37 C38 1.43(2) . ?
C38 C39 1.44(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.56(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.27(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(17) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.42(2) . ?
C43 C48 1.45(2) . ?
C44 C45 1.37(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.46(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.43(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.40(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.68(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.49(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 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
C1 S1 C16 97.2(11) . . ?
C6 N1 C17 122(2) . . ?
C6 N1 C49 122(2) . . ?
C17 N1 C49 112.9(19) . . ?
C6 C1 C2 120(2) . . ?
C6 C1 S1 121(2) . . ?
C2 C1 S1 118(2) . . ?
C3 C2 C1 124(2) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C4 C3 C2 116(3) . . ?
C4 C3 C7 119(3) . . ?
C2 C3 C7 125(3) . . ?
C3 C4 C5 123(4) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 122(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
N1 C6 C1 121(3) . . ?
N1 C6 C5 124(3) . . ?
C1 C6 C5 114(3) . . ?
C8 C7 C3 130(2) . . ?
C8 C7 H7 114.9 . . ?
C3 C7 H7 114.9 . . ?
C7 C8 C9 121(2) . . ?
C7 C8 C10 124(2) . . ?
C9 C8 C10 115(3) . . ?
N2 C9 C8 173(3) . . ?
C11 C10 C8 124(2) . . ?
C11 C10 C15 108(2) . . ?
C8 C10 C15 125(2) . . ?
C10 C11 C12 126(2) . . ?
C10 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
C11 C12 C13 120(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 116(2) . . ?
C14 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
C15 C14 C13 119.8(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 127(2) . . ?
C14 C15 H15 116.7 . . ?
C10 C15 H15 116.7 . . ?
C17 C16 C21 115.5(19) . . ?
C17 C16 S1 125.0(15) . . ?
C21 C16 S1 118.4(18) . . ?
C18 C17 C16 123.6(18) . . ?
C18 C17 N1 128(2) . . ?
C16 C17 N1 109(2) . . ?
C19 C18 C17 115(2) . . ?
C19 C18 H18 122.5 . . ?
C17 C18 H18 122.5 . . ?
C20 C19 C18 129(2) . . ?
C20 C19 H19 115.7 . . ?
C18 C19 H19 115.7 . . ?
C19 C20 C21 119.9(15) . . ?
C19 C20 C22 128(2) . . ?
C21 C20 C22 112.5(19) . . ?
C20 C21 C16 116.8(18) . . ?
C20 C21 H21 121.6 . . ?
C16 C21 H21 121.6 . . ?
C27 C22 C23 120.1(15) . . ?
C27 C22 C20 117(2) . . ?
C23 C22 C20 122(2) . . ?
C22 C23 C24 118.9(19) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 122(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 120.1(17) . . ?
C24 C25 C28 121(2) . . ?
C26 C25 C28 119(2) . . ?
C27 C26 C25 112.4(19) . . ?
C27 C26 H26 123.8 . . ?
C25 C26 H26 123.8 . . ?
C22 C27 C26 126.3(19) . . ?
C22 C27 H27 116.8 . . ?
C26 C27 H27 116.8 . . ?
C29 C28 C25 123.9(18) . . ?
C29 C28 C31 123.0(15) . . ?
C25 C28 C31 113.1(14) . . ?
C28 C29 C43 124.2(14) . . ?
C28 C29 C37 128.6(16) . . ?
C43 C29 C37 107.2(15) . . ?
C32 C31 C36 122(2) . . ?
C32 C31 C28 119(2) . . ?
C36 C31 C28 119(2) . . ?
C31 C32 C33 122(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 120(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 124(3) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C31 C36 C35 113(2) . . ?
C31 C36 H36 123.4 . . ?
C35 C36 H36 123.4 . . ?
C42 C37 C38 119.0(16) . . ?
C42 C37 C29 118.1(18) . . ?
C38 C37 C29 122.8(17) . . ?
C37 C38 C39 124(2) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C40 110.8(18) . . ?
C38 C39 H39 124.6 . . ?
C40 C39 H39 124.6 . . ?
C41 C40 C39 120.4(19) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 128(2) . . ?
C40 C41 H41 116.2 . . ?
C42 C41 H41 116.2 . . ?
C41 C42 C37 117.5(17) . . ?
C41 C42 H42 121.2 . . ?
C37 C42 H42 121.2 . . ?
C44 C43 C48 115.3(19) . . ?
C44 C43 C29 126.0(19) . . ?
C48 C43 C29 119(2) . . ?
C45 C44 C43 126(2) . . ?
C45 C44 H44 117.2 . . ?
C43 C44 H44 117.2 . . ?
C44 C45 C46 118(2) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C47 C46 C45 118(2) . . ?
C47 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C48 C47 C46 122(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C43 121(2) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
N1 C49 C50 108.8(18) . . ?
N1 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
N1 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C49 118(2) . . ?
C51 C50 H50A 107.7 . . ?
C49 C50 H50A 107.7 . . ?
C51 C50 H50B 107.7 . . ?
C49 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
C16 S1 C1 C6 28.1(17) . . . . ?
C16 S1 C1 C2 -139.8(15) . . . . ?
C6 C1 C2 C3 15(3) . . . . ?
S1 C1 C2 C3 -176.9(14) . . . . ?
C1 C2 C3 C4 -11(3) . . . . ?
C1 C2 C3 C7 169(2) . . . . ?
C2 C3 C4 C5 0(4) . . . . ?
C7 C3 C4 C5 180(2) . . . . ?
C3 C4 C5 C6 7(4) . . . . ?
C17 N1 C6 C1 -49(3) . . . . ?
C49 N1 C6 C1 150.1(19) . . . . ?
C17 N1 C6 C5 135(2) . . . . ?
C49 N1 C6 C5 -26(3) . . . . ?
C2 C1 C6 N1 176.3(17) . . . . ?
S1 C1 C6 N1 9(3) . . . . ?
C2 C1 C6 C5 -7(2) . . . . ?
S1 C1 C6 C5 -174.9(11) . . . . ?
C4 C5 C6 N1 173(2) . . . . ?
C4 C5 C6 C1 -3(3) . . . . ?
C4 C3 C7 C8 -159(3) . . . . ?
C2 C3 C7 C8 21(4) . . . . ?
C3 C7 C8 C9 12(5) . . . . ?
C3 C7 C8 C10 -170(2) . . . . ?
C7 C8 C10 C11 -147(3) . . . . ?
C9 C8 C10 C11 31(4) . . . . ?
C7 C8 C10 C15 13(4) . . . . ?
C9 C8 C10 C15 -169(2) . . . . ?
C8 C10 C11 C12 176(2) . . . . ?
C15 C10 C11 C12 13(4) . . . . ?
C10 C11 C12 C13 -11(4) . . . . ?
C11 C12 C13 C14 10(3) . . . . ?
C12 C13 C14 C15 -15(4) . . . . ?
C13 C14 C15 C10 21(4) . . . . ?
C11 C10 C15 C14 -19(3) . . . . ?
C8 C10 C15 C14 179(2) . . . . ?
C1 S1 C16 C17 -39(2) . . . . ?
C1 S1 C16 C21 153.1(14) . . . . ?
C21 C16 C17 C18 -3(3) . . . . ?
S1 C16 C17 C18 -170.9(18) . . . . ?
C21 C16 C17 N1 -179.2(14) . . . . ?
S1 C16 C17 N1 13(3) . . . . ?
C6 N1 C17 C18 -141(3) . . . . ?
C49 N1 C17 C18 22(3) . . . . ?
C6 N1 C17 C16 35(3) . . . . ?
C49 N1 C17 C16 -162.4(19) . . . . ?
C16 C17 C18 C19 -4(4) . . . . ?
N1 C17 C18 C19 171.3(18) . . . . ?
C17 C18 C19 C20 7(4) . . . . ?
C18 C19 C20 C21 -2(4) . . . . ?
C18 C19 C20 C22 -178.5(19) . . . . ?
C19 C20 C21 C16 -6(3) . . . . ?
C22 C20 C21 C16 171.1(14) . . . . ?
C17 C16 C21 C20 8(2) . . . . ?
S1 C16 C21 C20 176.5(13) . . . . ?
C19 C20 C22 C27 -19(3) . . . . ?
C21 C20 C22 C27 164.1(18) . . . . ?
C19 C20 C22 C23 159(2) . . . . ?
C21 C20 C22 C23 -18(3) . . . . ?
C27 C22 C23 C24 -3(3) . . . . ?
C20 C22 C23 C24 178.7(16) . . . . ?
C22 C23 C24 C25 5(3) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C23 C24 C25 C28 176.5(15) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C28 C25 C26 C27 -178.6(14) . . . . ?
C23 C22 C27 C26 2(3) . . . . ?
C20 C22 C27 C26 179.6(14) . . . . ?
C25 C26 C27 C22 -1(3) . . . . ?
C24 C25 C28 C29 57(3) . . . . ?
C26 C25 C28 C29 -122(2) . . . . ?
C24 C25 C28 C31 -124(2) . . . . ?
C26 C25 C28 C31 56(3) . . . . ?
C25 C28 C29 C43 2(4) . . . . ?
C31 C28 C29 C43 -176(2) . . . . ?
C25 C28 C29 C37 -178(2) . . . . ?
C31 C28 C29 C37 4(4) . . . . ?
C29 C28 C31 C32 -131(3) . . . . ?
C25 C28 C31 C32 50(3) . . . . ?
C29 C28 C31 C36 55(3) . . . . ?
C25 C28 C31 C36 -123(2) . . . . ?
C36 C31 C32 C33 -7(4) . . . . ?
C28 C31 C32 C33 -179.9(17) . . . . ?
C31 C32 C33 C34 8(4) . . . . ?
C32 C33 C34 C35 -10(4) . . . . ?
C33 C34 C35 C36 13(4) . . . . ?
C32 C31 C36 C35 8(3) . . . . ?
C28 C31 C36 C35 -179.1(16) . . . . ?
C34 C35 C36 C31 -11(4) . . . . ?
C28 C29 C37 C42 48(3) . . . . ?
C43 C29 C37 C42 -133(2) . . . . ?
C28 C29 C37 C38 -131(3) . . . . ?
C43 C29 C37 C38 49(3) . . . . ?
C42 C37 C38 C39 0(4) . . . . ?
C29 C37 C38 C39 178(2) . . . . ?
C37 C38 C39 C40 1(3) . . . . ?
C38 C39 C40 C41 -6(4) . . . . ?
C39 C40 C41 C42 11(5) . . . . ?
C40 C41 C42 C37 -10(4) . . . . ?
C38 C37 C42 C41 4(3) . . . . ?
C29 C37 C42 C41 -174.7(18) . . . . ?
C28 C29 C43 C44 -121(2) . . . . ?
C37 C29 C43 C44 59(3) . . . . ?
C28 C29 C43 C48 62(3) . . . . ?
C37 C29 C43 C48 -118.1(17) . . . . ?
C48 C43 C44 C45 -5(3) . . . . ?
C29 C43 C44 C45 177.7(16) . . . . ?
C43 C44 C45 C46 7(3) . . . . ?
C44 C45 C46 C47 -9(3) . . . . ?
C45 C46 C47 C48 11(3) . . . . ?
C46 C47 C48 C43 -9(3) . . . . ?
C44 C43 C48 C47 6(3) . . . . ?
C29 C43 C48 C47 -176.9(16) . . . . ?
C6 N1 C49 C50 -57(3) . . . . ?
C17 N1 C49 C50 141.1(18) . . . . ?
N1 C49 C50 C51 -58(3) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.075

