# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_dm15328
_database_code_depnum_ccdc_archive 'CCDC 1587146'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 Cl6 N2 O2 S2 Ti2'
_chemical_formula_weight         935.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.572(3)
_cell_length_b                   14.833(3)
_cell_length_c                   18.032(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.118(3)
_cell_angle_gamma                90
_cell_volume                     4721.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    4548
_cell_measurement_theta_min      4.598
_cell_measurement_theta_max      47.558

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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            31859
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.154
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8776
_reflns_number_gt                5197
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1198P)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         8776
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 262 91 ' '
2 0.235 0.093 0.786 50 2 ' '
3 0.500 0.500 0.000 263 91 ' '
4 0.235 0.407 0.286 50 2 ' '
5 0.765 0.593 0.714 50 2 ' '
6 0.765 0.907 0.214 50 2 ' '
_platon_squeeze_details          
;
;


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
Ti1 Ti 0.01617(5) 0.25722(6) 0.37461(5) 0.0357(3) Uani 1 1 d . . . . .
Ti2 Ti 0.42667(6) 0.64305(7) 0.72787(6) 0.0422(3) Uani 1 1 d . . . . .
Cl1 Cl -0.07821(8) 0.28967(8) 0.42815(8) 0.0425(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10072(8) 0.25059(10) 0.30523(8) 0.0502(4) Uani 1 1 d . . . . .
Cl3 Cl -0.03342(8) 0.12112(9) 0.33015(8) 0.0477(4) Uani 1 1 d . . . . .
Cl4 Cl 0.32114(9) 0.60520(11) 0.76134(9) 0.0558(4) Uani 1 1 d . . . . .
Cl5 Cl 0.53054(8) 0.64773(10) 0.68517(9) 0.0523(4) Uani 1 1 d . . . . .
Cl6 Cl 0.50312(9) 0.64903(12) 0.85405(9) 0.0619(4) Uani 1 1 d . . . . .
N1 N 0.0519(2) 0.3963(3) 0.3996(2) 0.0322(9) Uani 1 1 d . . . . .
N2 N 0.3596(2) 0.6134(3) 0.6096(2) 0.0356(10) Uani 1 1 d . . . . .
O1 O 0.0900(2) 0.2335(2) 0.4664(2) 0.0383(8) Uani 1 1 d . . . . .
O2 O 0.3915(2) 0.7585(2) 0.7044(2) 0.0419(9) Uani 1 1 d . . . . .
S1 S -0.07319(8) 0.34290(9) 0.25881(8) 0.0403(3) Uani 1 1 d . . . . .
S2 S 0.44530(9) 0.47143(10) 0.71782(9) 0.0555(4) Uani 1 1 d . . . . .
C1 C -0.0660(3) 0.4484(3) 0.3077(3) 0.0364(12) Uani 1 1 d . . . . .
C2 C -0.1248(3) 0.5091(4) 0.2834(3) 0.0417(13) Uani 1 1 d . . . . .
H2 H -0.1671 0.4958 0.2391 0.050 Uiso 1 1 calc R U . . .
C3 C -0.1223(3) 0.5879(4) 0.3225(3) 0.0456(14) Uani 1 1 d . . . . .
H3 H -0.1614 0.6313 0.3041 0.055 Uiso 1 1 calc R U . . .
C4 C -0.0621(3) 0.6045(3) 0.3897(3) 0.0389(12) Uani 1 1 d . . . . .
H4 H -0.0610 0.6591 0.4175 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0040(3) 0.5431(3) 0.4165(3) 0.0367(12) Uani 1 1 d . . . . .
H5 H 0.0358 0.5543 0.4636 0.044 Uiso 1 1 calc R U . . .
C6 C -0.0040(3) 0.4638(3) 0.3738(3) 0.0336(11) Uani 1 1 d . . . . .
C7 C 0.1235(3) 0.4158(3) 0.4351(3) 0.0345(11) Uani 1 1 d . . . . .
C8 C 0.1776(3) 0.3478(3) 0.4750(3) 0.0372(12) Uani 1 1 d . . . . .
H8 H 0.2297 0.3639 0.4894 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1612(3) 0.2638(3) 0.4937(3) 0.0387(12) Uani 1 1 d . . . . .
C10 C 0.2151(3) 0.1977(3) 0.5430(3) 0.0479(15) Uani 1 1 d . . . . .
C11 C 0.2953(4) 0.2314(5) 0.5714(6) 0.110(4) Uani 1 1 d . . . . .
H11A H 0.3113 0.2497 0.5267 0.165 Uiso 1 1 calc R U . . .
H11B H 0.3285 0.1833 0.6001 0.165 Uiso 1 1 calc R U . . .
H11C H 0.2983 0.2832 0.6059 0.165 Uiso 1 1 calc R U . . .
C12 C 0.1916(5) 0.1754(5) 0.6142(4) 0.080(2) Uani 1 1 d . . . . .
H12A H 0.1947 0.2299 0.6458 0.120 Uiso 1 1 calc R U . . .
H12B H 0.2256 0.1292 0.6453 0.120 Uiso 1 1 calc R U . . .
H12C H 0.1395 0.1527 0.5976 0.120 Uiso 1 1 calc R U . . .
C13 C 0.2113(4) 0.1110(4) 0.4952(4) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.1593 0.0879 0.4785 0.103 Uiso 1 1 calc R U . . .
H13B H 0.2453 0.0657 0.5274 0.103 Uiso 1 1 calc R U . . .
H13C H 0.2270 0.1242 0.4492 0.103 Uiso 1 1 calc R U . . .
C14 C 0.1556(3) 0.5074(3) 0.4348(3) 0.0329(11) Uani 1 1 d . . . . .
C15 C 0.1386(3) 0.5580(3) 0.3678(3) 0.0398(12) Uani 1 1 d . . . . .
H15 H 0.1055 0.5346 0.3203 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1698(3) 0.6433(4) 0.3695(3) 0.0411(13) Uani 1 1 d . . . . .
H16 H 0.1563 0.6789 0.3234 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2193(3) 0.6767(3) 0.4359(3) 0.0398(12) Uani 1 1 d . . . . .
H17 H 0.2394 0.7356 0.4363 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2404(3) 0.6254(3) 0.5028(3) 0.0341(11) Uani 1 1 d . . . . .
C19 C 0.2080(3) 0.5400(3) 0.5026(3) 0.0310(11) Uani 1 1 d . . . . .
H19 H 0.2218 0.5045 0.5487 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2977(3) 0.6577(3) 0.5752(3) 0.0328(11) Uani 1 1 d . . . . .
C21 C 0.2769(3) 0.7407(3) 0.6055(3) 0.0392(12) Uani 1 1 d . . . . .
H21 H 0.2269 0.7626 0.5821 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3238(3) 0.7900(3) 0.6652(3) 0.0396(12) Uani 1 1 d . . . . .
C23 C 0.3049(3) 0.8788(4) 0.6938(4) 0.0487(14) Uani 1 1 d . . . . .
C24 C 0.2214(3) 0.9030(4) 0.6559(5) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.2115 0.9123 0.5998 0.111 Uiso 1 1 calc R U . . .
H24B H 0.2098 0.9585 0.6794 0.111 Uiso 1 1 calc R U . . .
H24C H 0.1896 0.8539 0.6642 0.111 Uiso 1 1 calc R U . . .
C25 C 0.3536(4) 0.9507(4) 0.6723(5) 0.0672(19) Uani 1 1 d . . . . .
H25A H 0.4070 0.9329 0.6919 0.101 Uiso 1 1 calc R U . . .
H25B H 0.3466 1.0084 0.6957 0.101 Uiso 1 1 calc R U . . .
H25C H 0.3384 0.9571 0.6154 0.101 Uiso 1 1 calc R U . . .
C26 C 0.3256(6) 0.8742(6) 0.7830(4) 0.097(3) Uani 1 1 d . . . . .
H26A H 0.3008 0.8218 0.7977 0.145 Uiso 1 1 calc R U . . .
H26B H 0.3086 0.9293 0.8024 0.145 Uiso 1 1 calc R U . . .
H26C H 0.3807 0.8683 0.8059 0.145 Uiso 1 1 calc R U . . .
C27 C 0.3840(3) 0.5405(3) 0.5716(3) 0.0386(12) Uani 1 1 d . . . . .
C28 C 0.3778(3) 0.5415(4) 0.4930(3) 0.0455(13) Uani 1 1 d . . . . .
H28 H 0.3576 0.5932 0.4624 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4007(3) 0.4676(4) 0.4583(4) 0.0506(15) Uani 1 1 d . . . . .
H29 H 0.3956 0.4692 0.4042 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4302(4) 0.3938(4) 0.5007(4) 0.0595(17) Uani 1 1 d . . . . .
H30 H 0.4421 0.3420 0.4758 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4429(3) 0.3940(4) 0.5803(4) 0.0536(16) Uani 1 1 d . . . . .
H31 H 0.4670 0.3438 0.6108 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4208(3) 0.4667(4) 0.6157(3) 0.0454(14) Uani 1 1 d . . . . .
C33 C 0.3744(4) 0.4004(4) 0.7401(4) 0.0667(19) Uani 1 1 d . . . . .
H33A H 0.3241 0.4298 0.7219 0.080 Uiso 1 1 calc R U . . .
H33B H 0.3709 0.3415 0.7133 0.080 Uiso 1 1 calc R U . . .
C34 C 0.3979(6) 0.3866(5) 0.8272(5) 0.090(3) Uani 1 1 d . . . . .
H34A H 0.4043 0.4457 0.8540 0.108 Uiso 1 1 calc R U . . .
H34B H 0.4470 0.3543 0.8448 0.108 Uiso 1 1 calc R U . . .
C35 C 0.3380(7) 0.3322(7) 0.8478(6) 0.125(4) Uani 1 1 d . . . . .
H35A H 0.2889 0.3625 0.8273 0.188 Uiso 1 1 calc R U . . .
H35B H 0.3513 0.3270 0.9046 0.188 Uiso 1 1 calc R U . . .
H35C H 0.3349 0.2720 0.8247 0.188 Uiso 1 1 calc R U . . .
C36 C -0.0304(4) 0.3644(4) 0.1825(3) 0.0469(14) Uani 1 1 d . . . . .
H36A H 0.0155 0.4018 0.2042 0.056 Uiso 1 1 calc R U . . .
H36B H -0.0144 0.3063 0.1655 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0825(4) 0.4110(4) 0.1136(3) 0.0563(16) Uani 1 1 d . . . . .
H37A H -0.0963 0.4708 0.1295 0.068 Uiso 1 1 calc R U . . .
H37B H -0.1296 0.3753 0.0929 0.068 Uiso 1 1 calc R U . . .
C38 C -0.0450(4) 0.4228(4) 0.0499(4) 0.0657(19) Uani 1 1 d . . . . .
H38A H 0.0022 0.4570 0.0707 0.099 Uiso 1 1 calc R U . . .
H38B H -0.0794 0.4556 0.0058 0.099 Uiso 1 1 calc R U . . .
H38C H -0.0338 0.3635 0.0322 0.099 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
Ti1 O1 1.825(3) . ?
Ti1 N1 2.172(4) . ?
Ti1 Cl3 2.2599(16) . ?
Ti1 Cl2 2.2941(17) . ?
Ti1 Cl1 2.2997(16) . ?
Ti1 S1 2.5642(16) . ?
Ti2 O2 1.834(4) . ?
Ti2 N2 2.154(4) . ?
Ti2 Cl6 2.2785(19) . ?
Ti2 Cl5 2.2898(18) . ?
Ti2 Cl4 2.2927(19) . ?
Ti2 S2 2.5831(18) . ?
N1 C7 1.315(6) . ?
N1 C6 1.413(6) . ?
N2 C20 1.302(6) . ?
N2 C27 1.427(7) . ?
O1 C9 1.338(6) . ?
O2 C22 1.322(6) . ?
S1 C1 1.780(5) . ?
S1 C36 1.819(6) . ?
S2 C32 1.755(6) . ?
S2 C33 1.826(7) . ?
C1 C2 1.377(7) . ?
C1 C6 1.394(7) . ?
C2 C3 1.359(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.447(7) . ?
C7 C14 1.484(7) . ?
C8 C9 1.351(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.482(7) . ?
C10 C11 1.502(9) . ?
C10 C12 1.516(9) . ?
C10 C13 1.537(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.374(7) . ?
C14 C19 1.391(7) . ?
C15 C16 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(7) . ?
C18 C20 1.484(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.447(7) . ?
C21 C22 1.367(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.496(8) . ?
C23 C25 1.524(9) . ?
C23 C24 1.530(8) . ?
C23 C26 1.536(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.386(8) . ?
C27 C32 1.401(7) . ?
C28 C29 1.393(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.350(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(8) . ?
C31 H31 0.9500 . ?
C33 C34 1.508(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.488(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O1 Ti1 N1 84.26(15) . . ?
O1 Ti1 Cl3 104.94(12) . . ?
N1 Ti1 Cl3 170.77(12) . . ?
O1 Ti1 Cl2 92.15(13) . . ?
N1 Ti1 Cl2 86.38(12) . . ?
Cl3 Ti1 Cl2 92.34(6) . . ?
O1 Ti1 Cl1 96.64(13) . . ?
N1 Ti1 Cl1 86.44(12) . . ?
Cl3 Ti1 Cl1 93.22(6) . . ?
Cl2 Ti1 Cl1 168.04(7) . . ?
O1 Ti1 S1 161.35(12) . . ?
N1 Ti1 S1 77.11(11) . . ?
Cl3 Ti1 S1 93.71(6) . . ?
Cl2 Ti1 S1 87.51(6) . . ?
Cl1 Ti1 S1 81.57(6) . . ?
O2 Ti2 N2 84.69(16) . . ?
O2 Ti2 Cl6 105.11(12) . . ?
N2 Ti2 Cl6 170.20(13) . . ?
O2 Ti2 Cl5 99.81(13) . . ?
N2 Ti2 Cl5 87.78(12) . . ?
Cl6 Ti2 Cl5 90.35(7) . . ?
O2 Ti2 Cl4 91.01(13) . . ?
N2 Ti2 Cl4 86.13(12) . . ?
Cl6 Ti2 Cl4 93.72(7) . . ?
Cl5 Ti2 Cl4 167.04(7) . . ?
O2 Ti2 S2 161.71(12) . . ?
N2 Ti2 S2 77.18(12) . . ?
Cl6 Ti2 S2 93.03(6) . . ?
Cl5 Ti2 S2 82.01(6) . . ?
Cl4 Ti2 S2 85.48(7) . . ?
C7 N1 C6 122.2(4) . . ?
C7 N1 Ti1 120.5(3) . . ?
C6 N1 Ti1 117.3(3) . . ?
C20 N2 C27 121.2(4) . . ?
C20 N2 Ti2 121.4(3) . . ?
C27 N2 Ti2 117.3(3) . . ?
C9 O1 Ti1 130.3(3) . . ?
C22 O2 Ti2 131.6(3) . . ?
C1 S1 C36 103.7(3) . . ?
C1 S1 Ti1 95.87(17) . . ?
C36 S1 Ti1 112.2(2) . . ?
C32 S2 C33 103.8(3) . . ?
C32 S2 Ti2 96.70(18) . . ?
C33 S2 Ti2 115.6(3) . . ?
C2 C1 C6 121.8(5) . . ?
C2 C1 S1 119.1(4) . . ?
C6 C1 S1 118.8(4) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 117.7(5) . . ?
C1 C6 N1 119.5(4) . . ?
C5 C6 N1 122.4(4) . . ?
N1 C7 C8 122.0(5) . . ?
N1 C7 C14 123.1(4) . . ?
C8 C7 C14 114.9(4) . . ?
C9 C8 C7 126.3(5) . . ?
C9 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
O1 C9 C8 119.4(5) . . ?
O1 C9 C10 113.9(5) . . ?
C8 C9 C10 126.7(5) . . ?
C9 C10 C11 113.4(5) . . ?
C9 C10 C12 109.5(5) . . ?
C11 C10 C12 107.4(7) . . ?
C9 C10 C13 108.2(5) . . ?
C11 C10 C13 109.7(6) . . ?
C12 C10 C13 108.5(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.3(4) . . ?
C15 C14 C7 121.3(4) . . ?
C19 C14 C7 119.2(4) . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 C20 121.5(4) . . ?
C19 C18 C20 119.0(4) . . ?
C14 C19 C18 120.0(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N2 C20 C21 123.3(5) . . ?
N2 C20 C18 122.8(4) . . ?
C21 C20 C18 113.8(4) . . ?
C22 C21 C20 125.0(5) . . ?
C22 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
O2 C22 C21 119.9(5) . . ?
O2 C22 C23 114.4(5) . . ?
C21 C22 C23 125.6(5) . . ?
C22 C23 C25 107.9(5) . . ?
C22 C23 C24 111.5(5) . . ?
C25 C23 C24 108.7(5) . . ?
C22 C23 C26 108.2(5) . . ?
C25 C23 C26 108.9(6) . . ?
C24 C23 C26 111.5(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.4(5) . . ?
C28 C27 N2 123.0(5) . . ?
C32 C27 N2 119.4(5) . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.7(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 S2 120.0(5) . . ?
C27 C32 S2 119.1(4) . . ?
C34 C33 S2 108.2(6) . . ?
C34 C33 H33A 110.1 . . ?
S2 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
S2 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 C35 109.3(8) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 S1 112.9(4) . . ?
C37 C36 H36A 109.0 . . ?
S1 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
S1 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 110.6(6) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
N1 Ti1 O1 C9 -45.2(4) . . . . ?
Cl3 Ti1 O1 C9 133.9(4) . . . . ?
Cl2 Ti1 O1 C9 41.0(4) . . . . ?
Cl1 Ti1 O1 C9 -130.9(4) . . . . ?
S1 Ti1 O1 C9 -47.6(7) . . . . ?
N2 Ti2 O2 C22 41.6(4) . . . . ?
Cl6 Ti2 O2 C22 -138.5(4) . . . . ?
Cl5 Ti2 O2 C22 128.4(4) . . . . ?
Cl4 Ti2 O2 C22 -44.4(4) . . . . ?
S2 Ti2 O2 C22 34.2(7) . . . . ?
C36 S1 C1 C2 91.2(5) . . . . ?
Ti1 S1 C1 C2 -154.1(4) . . . . ?
C36 S1 C1 C6 -94.3(4) . . . . ?
Ti1 S1 C1 C6 20.3(4) . . . . ?
C6 C1 C2 C3 2.1(8) . . . . ?
S1 C1 C2 C3 176.4(4) . . . . ?
C1 C2 C3 C4 -3.5(8) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
S1 C1 C6 C5 -172.8(4) . . . . ?
C2 C1 C6 N1 175.2(5) . . . . ?
S1 C1 C6 N1 0.9(6) . . . . ?
C4 C5 C6 C1 -3.7(7) . . . . ?
C4 C5 C6 N1 -177.2(4) . . . . ?
C7 N1 C6 C1 148.8(5) . . . . ?
Ti1 N1 C6 C1 -28.9(6) . . . . ?
C7 N1 C6 C5 -37.8(7) . . . . ?
Ti1 N1 C6 C5 144.5(4) . . . . ?
C6 N1 C7 C8 167.5(4) . . . . ?
Ti1 N1 C7 C8 -14.9(6) . . . . ?
C6 N1 C7 C14 -14.9(7) . . . . ?
Ti1 N1 C7 C14 162.7(4) . . . . ?
N1 C7 C8 C9 -13.1(8) . . . . ?
C14 C7 C8 C9 169.2(5) . . . . ?
Ti1 O1 C9 C8 32.6(7) . . . . ?
Ti1 O1 C9 C10 -147.2(4) . . . . ?
C7 C8 C9 O1 8.4(8) . . . . ?
C7 C8 C9 C10 -171.8(5) . . . . ?
O1 C9 C10 C11 178.3(6) . . . . ?
C8 C9 C10 C11 -1.5(10) . . . . ?
O1 C9 C10 C12 -61.7(6) . . . . ?
C8 C9 C10 C12 118.5(7) . . . . ?
O1 C9 C10 C13 56.3(7) . . . . ?
C8 C9 C10 C13 -123.4(6) . . . . ?
N1 C7 C14 C15 -44.2(7) . . . . ?
C8 C7 C14 C15 133.5(5) . . . . ?
N1 C7 C14 C19 140.2(5) . . . . ?
C8 C7 C14 C19 -42.1(6) . . . . ?
C19 C14 C15 C16 -4.2(8) . . . . ?
C7 C14 C15 C16 -179.8(5) . . . . ?
C14 C15 C16 C17 2.4(8) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C16 C17 C18 C19 -2.6(8) . . . . ?
C16 C17 C18 C20 176.4(5) . . . . ?
C15 C14 C19 C18 2.7(7) . . . . ?
C7 C14 C19 C18 178.3(4) . . . . ?
C17 C18 C19 C14 0.7(7) . . . . ?
C20 C18 C19 C14 -178.3(5) . . . . ?
C27 N2 C20 C21 -169.6(5) . . . . ?
Ti2 N2 C20 C21 13.3(7) . . . . ?
C27 N2 C20 C18 13.1(7) . . . . ?
Ti2 N2 C20 C18 -164.1(4) . . . . ?
C17 C18 C20 N2 -122.2(6) . . . . ?
C19 C18 C20 N2 56.8(7) . . . . ?
C17 C18 C20 C21 60.2(7) . . . . ?
C19 C18 C20 C21 -120.8(5) . . . . ?
N2 C20 C21 C22 11.2(8) . . . . ?
C18 C20 C21 C22 -171.2(5) . . . . ?
Ti2 O2 C22 C21 -31.0(7) . . . . ?
Ti2 O2 C22 C23 147.3(4) . . . . ?
C20 C21 C22 O2 -6.1(8) . . . . ?
C20 C21 C22 C23 175.8(5) . . . . ?
O2 C22 C23 C25 70.8(6) . . . . ?
C21 C22 C23 C25 -111.0(6) . . . . ?
O2 C22 C23 C24 -169.9(5) . . . . ?
C21 C22 C23 C24 8.3(8) . . . . ?
O2 C22 C23 C26 -46.9(7) . . . . ?
C21 C22 C23 C26 131.3(7) . . . . ?
C20 N2 C27 C28 39.2(7) . . . . ?
Ti2 N2 C27 C28 -143.5(4) . . . . ?
C20 N2 C27 C32 -145.5(5) . . . . ?
Ti2 N2 C27 C32 31.8(6) . . . . ?
C32 C27 C28 C29 6.2(8) . . . . ?
N2 C27 C28 C29 -178.4(5) . . . . ?
C27 C28 C29 C30 -0.6(9) . . . . ?
C28 C29 C30 C31 -4.9(9) . . . . ?
C29 C30 C31 C32 4.6(9) . . . . ?
C30 C31 C32 C27 1.2(9) . . . . ?
C30 C31 C32 S2 -173.8(5) . . . . ?
C28 C27 C32 C31 -6.4(8) . . . . ?
N2 C27 C32 C31 178.0(5) . . . . ?
C28 C27 C32 S2 168.6(4) . . . . ?
N2 C27 C32 S2 -7.0(7) . . . . ?
C33 S2 C32 C31 -81.1(5) . . . . ?
Ti2 S2 C32 C31 160.4(4) . . . . ?
C33 S2 C32 C27 103.8(5) . . . . ?
Ti2 S2 C32 C27 -14.7(5) . . . . ?
C32 S2 C33 C34 170.3(5) . . . . ?
Ti2 S2 C33 C34 -85.1(5) . . . . ?
S2 C33 C34 C35 176.9(6) . . . . ?
C1 S1 C36 C37 -79.8(5) . . . . ?
Ti1 S1 C36 C37 177.8(4) . . . . ?
S1 C36 C37 C38 -177.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33A Cl4 0.99 2.70 3.254(7) 115.6 .
C31 H31 Cl6 0.95 2.97 3.856(6) 155.1 2_646
C21 H21 Cl1 0.95 2.82 3.578(5) 137.6 3_566
C5 H5 Cl1 0.95 2.97 3.697(5) 134.1 3_566

_refine_diff_density_max         1.046
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_dm15363_0m
_database_code_depnum_ccdc_archive 'CCDC 1587147'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H48 N2 O2 S2'
_chemical_formula_sum            'C38 H48 N2 O2 S2'
_chemical_formula_weight         628.90
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.149(5)
_cell_length_b                   10.258(3)
_cell_length_c                   24.194(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.710(6)
_cell_angle_gamma                90
_cell_volume                     3487.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    904
_cell_measurement_temperature    130
_cell_measurement_theta_max      19.209
_cell_measurement_theta_min      2.360
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.7967.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_unetI/netI     0.1690
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22094
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2702
_reflns_number_total             6060
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      0.967
_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)+(0.1328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2721
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C36(H36A,H36B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C11(H11), C18(H18), C19(H19),
  C20(H20), C22(H22), C24(H24), C31(H31), C32(H32), C33(H33), C34(H34)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.42303(13) -0.2173(2) -0.11552(8) 0.0498(6) Uani 1 1 d . . . . .
S2 S 0.04100(12) 0.23414(16) 0.15463(7) 0.0391(5) Uani 1 1 d . . . . .
O1 O 0.3770(2) -0.2545(3) 0.04176(15) 0.0203(9) Uani 1 1 d . . . . .
O2 O 0.0682(3) 0.6073(4) 0.1133(2) 0.0421(12) Uani 1 1 d . . . . .
N1 N 0.3402(3) -0.0538(4) -0.0296(2) 0.0286(12) Uani 1 1 d . . . . .
H1 H 0.3609 -0.1345 -0.0253 0.034 Uiso 1 1 calc R . . . .
N2 N 0.1819(4) 0.4019(4) 0.1207(2) 0.0302(12) Uani 1 1 d . . . . .
H2 H 0.1296 0.4372 0.1304 0.036 Uiso 1 1 calc R . . . .
C1 C 0.3432(5) -0.0851(6) -0.1285(3) 0.0375(16) Uani 1 1 d . . . . .
C2 C 0.3096(5) -0.0451(7) -0.1830(3) 0.0418(17) Uani 1 1 d . . . . .
H2A H 0.3313 -0.0904 -0.2133 0.050 Uiso 1 1 calc R . . . .
C3 C 0.2466(5) 0.0569(7) -0.1944(3) 0.0472(19) Uani 1 1 d . . . . .
H3 H 0.2266 0.0823 -0.2317 0.057 Uiso 1 1 calc R . . . .
C4 C 0.2134(5) 0.1208(6) -0.1504(3) 0.0413(17) Uani 1 1 d . . . . .
H4 H 0.1699 0.1911 -0.1575 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2421(5) 0.0845(6) -0.0968(3) 0.0350(15) Uani 1 1 d . . . . .
H5 H 0.2162 0.1282 -0.0674 0.042 Uiso 1 1 calc R . . . .
C6 C 0.3085(4) -0.0153(5) -0.0838(2) 0.0279(14) Uani 1 1 d . . . . .
C7 C 0.3444(6) -0.3558(7) -0.1376(3) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.3236 -0.3475 -0.1779 0.069 Uiso 1 1 calc R . . . .
H7B H 0.3816 -0.4374 -0.1319 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2610(7) -0.3666(7) -0.1087(4) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.2204 -0.2889 -0.1173 0.078 Uiso 1 1 calc R . . . .
H8B H 0.2812 -0.3666 -0.0681 0.078 Uiso 1 1 calc R . . . .
C9 C 0.2013(7) -0.4895(8) -0.1238(4) 0.073(3) Uani 1 1 d . . . . .
H9A H 0.1780 -0.4881 -0.1635 0.110 Uiso 1 1 calc GR . . . .
H9B H 0.1472 -0.4918 -0.1020 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.2408 -0.5671 -0.1154 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.3428(4) 0.0200(5) 0.0180(2) 0.0208(12) Uani 1 1 d . . . . .
C11 C 0.3603(4) -0.0385(6) 0.0705(3) 0.0302(14) Uani 1 1 d . . . . .
H11 H 0.3606 0.0169 0.1020 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3777(4) -0.1754(5) 0.0812(3) 0.0306(15) Uani 1 1 d . . . . .
C13 C 0.4006(4) -0.2236(6) 0.1412(2) 0.0304(14) Uani 1 1 d . . . . .
C14 C 0.4778(5) -0.1335(7) 0.1724(3) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.4933 -0.1645 0.2107 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.4534 -0.0441 0.1728 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.5351 -0.1351 0.1533 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.3095(5) -0.2153(7) 0.1696(3) 0.0452(17) Uani 1 1 d . . . . .
H15A H 0.2615 -0.2745 0.1510 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.2852 -0.1258 0.1672 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.3235 -0.2404 0.2088 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.4374(6) -0.3601(6) 0.1440(3) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.4496 -0.3874 0.1830 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.4967 -0.3643 0.1268 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.3901 -0.4181 0.1241 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.3398(4) 0.1621(5) 0.0151(2) 0.0237(13) Uani 1 1 d . . . . .
C18 C 0.4061(4) 0.2311(5) -0.0126(2) 0.0227(13) Uani 1 1 d . . . . .
H18 H 0.4480 0.1842 -0.0333 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4114(4) 0.3612(6) -0.0105(3) 0.0305(14) Uani 1 1 d . . . . .
H19 H 0.4595 0.4041 -0.0280 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3481(4) 0.4358(5) 0.0168(2) 0.0213(12) Uani 1 1 d . . . . .
H20 H 0.3509 0.5283 0.0166 0.026 Uiso 1 1 calc R . . . .
C21 C 0.2797(4) 0.3692(5) 0.0448(2) 0.0246(13) Uani 1 1 d . . . . .
C22 C 0.2771(4) 0.2358(5) 0.0433(2) 0.0181(12) Uani 1 1 d . . . . .
H22 H 0.2312 0.1916 0.0621 0.022 Uiso 1 1 calc R . . . .
C23 C 0.2103(4) 0.4480(5) 0.0721(2) 0.0268(13) Uani 1 1 d . . . . .
C24 C 0.1725(4) 0.5600(5) 0.0470(3) 0.0281(14) Uani 1 1 d . . . . .
H24 H 0.1943 0.5881 0.0133 0.034 Uiso 1 1 calc R . . . .
C25 C 0.1009(4) 0.6358(5) 0.0702(3) 0.0285(14) Uani 1 1 d . . . . .
C26 C 0.0615(4) 0.7595(5) 0.0401(2) 0.0268(13) Uani 1 1 d . . . . .
C27 C -0.0400(5) 0.7369(7) 0.0162(4) 0.057(2) Uani 1 1 d . . . . .
H27A H -0.0639 0.8137 -0.0051 0.086 Uiso 1 1 calc GR . . . .
H27B H -0.0790 0.7214 0.0465 0.086 Uiso 1 1 calc GR . . . .
H27C H -0.0434 0.6607 -0.0084 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.1184(5) 0.8056(7) -0.0062(4) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.1151 0.7395 -0.0356 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.1849 0.8192 0.0091 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.0916 0.8877 -0.0217 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.0657(7) 0.8732(6) 0.0846(4) 0.069(3) Uani 1 1 d . U . . .
H29A H 0.0412 0.9537 0.0664 0.104 Uiso 1 1 calc GR . . . .
H29B H 0.1317 0.8864 0.1008 0.104 Uiso 1 1 calc GR . . . .
H29C H 0.0267 0.8498 0.1140 0.104 Uiso 1 1 calc GR . . . .
C30 C 0.2237(4) 0.3075(5) 0.1568(2) 0.0271(14) Uani 1 1 d . . . . .
C31 C 0.3223(5) 0.3000(6) 0.1716(3) 0.0342(15) Uani 1 1 d . . . . .
H31 H 0.3632 0.3593 0.1559 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3598(5) 0.2079(7) 0.2086(3) 0.0377(16) Uani 1 1 d . . . . .
H32 H 0.4268 0.2030 0.2178 0.045 Uiso 1 1 calc R . . . .
C33 C 0.3023(5) 0.1221(7) 0.2327(3) 0.0446(18) Uani 1 1 d . . . . .
H33 H 0.3293 0.0595 0.2589 0.054 Uiso 1 1 calc R . . . .
C34 C 0.2033(5) 0.1276(6) 0.2183(3) 0.0437(18) Uani 1 1 d . . . . .
H34 H 0.1631 0.0674 0.2341 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1634(4) 0.2236(6) 0.1801(2) 0.0316(14) Uani 1 1 d . . . . .
C36 C -0.0154(5) 0.1073(6) 0.1928(3) 0.0436(18) Uani 1 1 d . . . . .
H36A H -0.0783 0.0866 0.1723 0.052 Uiso 1 1 calc R . . . .
H36B H 0.0240 0.0274 0.1935 0.052 Uiso 1 1 calc R . . . .
C37 C -0.0289(6) 0.1430(7) 0.2513(3) 0.0510(19) Uani 1 1 d . . . . .
H37A H 0.0334 0.1674 0.2716 0.061 Uiso 1 1 calc R . . . .
H37B H -0.0528 0.0660 0.2701 0.061 Uiso 1 1 calc R . . . .
C38 C -0.0976(5) 0.2542(7) 0.2541(3) 0.0483(19) Uani 1 1 d . . . . .
H38A H -0.0677 0.3355 0.2439 0.072 Uiso 1 1 calc GR . . . .
H38B H -0.1148 0.2616 0.2921 0.072 Uiso 1 1 calc GR . . . .
H38C H -0.1550 0.2380 0.2283 0.072 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
S1 C1 1.769(7) . ?
S1 C7 1.845(8) . ?
S2 C35 1.772(6) . ?
S2 C36 1.831(7) . ?
O1 C12 1.251(7) . ?
O2 C25 1.225(7) . ?
N1 H1 0.8800 . ?
N1 C6 1.393(7) . ?
N1 C10 1.376(7) . ?
N2 H2 0.8800 . ?
N2 C23 1.370(7) . ?
N2 C30 1.389(7) . ?
C1 C2 1.409(9) . ?
C1 C6 1.430(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.381(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.444(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.537(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(8) . ?
C10 C17 1.459(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.444(8) . ?
C12 C13 1.533(8) . ?
C13 C14 1.556(9) . ?
C13 C15 1.533(9) . ?
C13 C16 1.492(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.406(8) . ?
C17 C22 1.402(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.337(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.419(8) . ?
C21 C22 1.369(7) . ?
C21 C23 1.486(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.441(8) . ?
C25 C26 1.534(8) . ?
C26 C27 1.503(9) . ?
C26 C28 1.528(9) . ?
C26 C29 1.583(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.401(8) . ?
C30 C35 1.379(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.422(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.506(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C1 S1 C7 100.9(3) . . ?
C35 S2 C36 104.3(3) . . ?
C6 N1 H1 116.3 . . ?
C10 N1 H1 116.3 . . ?
C10 N1 C6 127.4(5) . . ?
C23 N2 H2 115.3 . . ?
C23 N2 C30 129.3(5) . . ?
C30 N2 H2 115.3 . . ?
C2 C1 S1 121.9(5) . . ?
C2 C1 C6 116.9(6) . . ?
C6 C1 S1 121.2(5) . . ?
C1 C2 H2A 118.4 . . ?
C3 C2 C1 123.2(7) . . ?
C3 C2 H2A 118.4 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
N1 C6 C1 118.0(5) . . ?
N1 C6 C5 123.5(5) . . ?
C5 C6 C1 118.5(5) . . ?
S1 C7 H7A 108.6 . . ?
S1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 S1 114.8(5) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 113.9(7) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 120.6(5) . . ?
N1 C10 C17 120.8(5) . . ?
C11 C10 C17 118.2(5) . . ?
C10 C11 H11 117.0 . . ?
C10 C11 C12 126.0(6) . . ?
C12 C11 H11 117.0 . . ?
O1 C12 C11 120.6(6) . . ?
O1 C12 C13 119.7(5) . . ?
C11 C12 C13 119.7(6) . . ?
C12 C13 C14 109.1(5) . . ?
C12 C13 C15 108.1(5) . . ?
C15 C13 C14 109.2(6) . . ?
C16 C13 C12 112.3(5) . . ?
C16 C13 C14 108.3(5) . . ?
C16 C13 C15 109.8(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 120.5(5) . . ?
C22 C17 C10 122.1(5) . . ?
C22 C17 C18 117.1(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(5) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 C23 118.2(5) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 C23 122.5(5) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 C17 122.3(5) . . ?
C21 C22 H22 118.8 . . ?
N2 C23 C21 118.0(5) . . ?
N2 C23 C24 121.9(5) . . ?
C24 C23 C21 120.0(5) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
O2 C25 C24 123.7(5) . . ?
O2 C25 C26 116.6(5) . . ?
C24 C25 C26 119.7(5) . . ?
C25 C26 C29 107.8(5) . . ?
C27 C26 C25 109.5(5) . . ?
C27 C26 C28 109.1(6) . . ?
C27 C26 C29 109.5(6) . . ?
C28 C26 C25 114.2(5) . . ?
C28 C26 C29 106.7(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 122.5(5) . . ?
C35 C30 N2 117.0(5) . . ?
C35 C30 C31 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(6) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 S2 116.5(5) . . ?
C30 C35 C34 118.7(6) . . ?
C34 C35 S2 124.5(5) . . ?
S2 C36 H36A 108.6 . . ?
S2 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 S2 114.5(5) . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.5(6) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.88 2.03 2.698(6) 132.0 .
N2 H2 O2 0.88 1.97 2.644(6) 132.2 .

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 C1 C2 C3 179.3(5) . . . . ?
S1 C1 C6 N1 0.6(8) . . . . ?
S1 C1 C6 C5 -177.1(4) . . . . ?
S1 C7 C8 C9 -174.6(6) . . . . ?
S2 C36 C37 C38 65.2(7) . . . . ?
O1 C12 C13 C14 130.7(6) . . . . ?
O1 C12 C13 C15 -110.6(6) . . . . ?
O1 C12 C13 C16 10.7(8) . . . . ?
O2 C25 C26 C27 -69.3(7) . . . . ?
O2 C25 C26 C28 168.1(6) . . . . ?
O2 C25 C26 C29 49.7(7) . . . . ?
N1 C10 C11 C12 0.6(9) . . . . ?
N1 C10 C17 C18 -54.6(7) . . . . ?
N1 C10 C17 C22 130.8(6) . . . . ?
N2 C23 C24 C25 0.1(9) . . . . ?
N2 C30 C31 C32 178.0(5) . . . . ?
N2 C30 C35 S2 7.4(7) . . . . ?
N2 C30 C35 C34 -178.5(5) . . . . ?
C1 S1 C7 C8 -57.8(7) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C2 C1 C6 N1 179.5(5) . . . . ?
C2 C1 C6 C5 1.8(8) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 2.3(10) . . . . ?
C4 C5 C6 N1 179.2(6) . . . . ?
C4 C5 C6 C1 -3.2(9) . . . . ?
C6 N1 C10 C11 168.4(5) . . . . ?
C6 N1 C10 C17 -19.6(8) . . . . ?
C6 C1 C2 C3 0.5(9) . . . . ?
C7 S1 C1 C2 -71.0(6) . . . . ?
C7 S1 C1 C6 107.8(5) . . . . ?
C10 N1 C6 C1 156.9(5) . . . . ?
C10 N1 C6 C5 -25.5(9) . . . . ?
C10 C11 C12 O1 -1.0(9) . . . . ?
C10 C11 C12 C13 177.0(5) . . . . ?
C10 C17 C18 C19 -172.4(5) . . . . ?
C10 C17 C22 C21 174.1(5) . . . . ?
C11 C10 C17 C18 117.6(6) . . . . ?
C11 C10 C17 C22 -57.0(7) . . . . ?
C11 C12 C13 C14 -47.2(7) . . . . ?
C11 C12 C13 C15 71.4(7) . . . . ?
C11 C12 C13 C16 -167.3(6) . . . . ?
C17 C10 C11 C12 -171.6(5) . . . . ?
C17 C18 C19 C20 -3.5(9) . . . . ?
C18 C17 C22 C21 -0.7(8) . . . . ?
C18 C19 C20 C21 2.8(9) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C19 C20 C21 C23 -177.9(5) . . . . ?
C20 C21 C22 C17 0.0(8) . . . . ?
C20 C21 C23 N2 -145.0(5) . . . . ?
C20 C21 C23 C24 38.5(8) . . . . ?
C21 C23 C24 C25 176.4(5) . . . . ?
C22 C17 C18 C19 2.4(8) . . . . ?
C22 C21 C23 N2 38.2(8) . . . . ?
C22 C21 C23 C24 -138.3(6) . . . . ?
C23 N2 C30 C31 42.0(8) . . . . ?
C23 N2 C30 C35 -141.1(6) . . . . ?
C23 C21 C22 C17 176.8(5) . . . . ?
C23 C24 C25 O2 -0.2(9) . . . . ?
C23 C24 C25 C26 -179.9(5) . . . . ?
C24 C25 C26 C27 110.3(7) . . . . ?
C24 C25 C26 C28 -12.3(8) . . . . ?
C24 C25 C26 C29 -130.6(6) . . . . ?
C30 N2 C23 C21 17.2(8) . . . . ?
C30 N2 C23 C24 -166.4(6) . . . . ?
C30 C31 C32 C33 -1.0(9) . . . . ?
C31 C30 C35 S2 -175.6(4) . . . . ?
C31 C30 C35 C34 -1.5(9) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C33 C34 C35 S2 175.3(5) . . . . ?
C33 C34 C35 C30 1.7(9) . . . . ?
C35 S2 C36 C37 77.6(6) . . . . ?
C35 C30 C31 C32 1.2(9) . . . . ?
C36 S2 C35 C30 178.2(5) . . . . ?
C36 S2 C35 C34 4.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
