# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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data_at_bthio_2_0m
_audit_block_doi                 10.5517/ccdc.csd.cc23wzmm
_database_code_depnum_ccdc_archive 'CCDC 1963311'
loop_
_audit_author_name
_audit_author_address
'Maria Alejandra Gomez Torres'
;University of Texas at El Paso 
United States of America
;
_audit_update_record             
;
2019-11-03 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        DippL2Ti_k2-S(CH)3CH
_chemical_formula_moiety         'C65 H92 N6 S Ti, 3(C3)'
_chemical_formula_sum            'C74 H92 N6 S Ti'
_chemical_formula_weight         1145.49
_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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.184(4)
_cell_length_b                   16.616(3)
_cell_length_c                   23.789(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.80(3)
_cell_angle_gamma                90
_cell_volume                     7089(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.926
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1194 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.9171. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_recrystallization_method 'Toluene/hexanes at -32 celsius'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_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                10775
_reflns_number_total             14454
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.032
_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)+(0.1038P)²+8.6153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2059
_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 Ternary CH refined with riding coordinates:
 C20(H20), C11(H11), C8(H8), C23(H23), C59(H59), C56(H56), C44(H44), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C64(H64), C36(H36), C40(H40), C6(H6), C4(H4), C54(H54), C5(H5),
 C18(H18), C62(H62), C52(H52), C41(H41), C53(H53), C16(H16), C63(H63), C42(H42),
  C17(H17)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C12(H12A,
 H12B,H12C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C61(H61A,H61B,H61C),
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C58(H58A,H58B,
 H58C), C25(H25A,H25B,H25C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ti1 Ti 0.57060(2) 0.66056(3) 0.28461(2) 0.02240(13) Uani 1 1 d . . . . .
S1 S 0.65801(4) 0.76251(5) 0.28120(3) 0.03730(19) Uani 1 1 d . . . . .
N2 N 0.45866(12) 0.62866(13) 0.27187(10) 0.0259(5) Uani 1 1 d . . . . .
N1 N 0.48269(12) 0.72148(13) 0.21432(9) 0.0241(4) Uani 1 1 d . . . . .
N4 N 0.61686(12) 0.56944(13) 0.27506(9) 0.0258(5) Uani 1 1 d . . . . .
N6 N 0.68546(13) 0.46651(13) 0.24617(10) 0.0296(5) Uani 1 1 d . . . . .
N5 N 0.69258(13) 0.46703(14) 0.34037(10) 0.0301(5) Uani 1 1 d . . . . .
N3 N 0.35334(12) 0.69477(13) 0.20551(11) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.42913(14) 0.68142(15) 0.22669(12) 0.0254(5) Uani 1 1 d . . . . .
C35 C 0.66116(14) 0.50788(15) 0.28620(11) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.47108(14) 0.79056(16) 0.17679(12) 0.0270(6) Uani 1 1 d . . . . .
C2 C 0.41253(15) 0.58965(16) 0.30013(13) 0.0295(6) Uani 1 1 d . . . . .
C38 C 0.70237(17) 0.49851(17) 0.39955(12) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.38171(16) 0.51336(17) 0.27981(13) 0.0327(6) Uani 1 1 d . . . . .
C50 C 0.67814(16) 0.49187(16) 0.18595(12) 0.0303(6) Uani 1 1 d . . . . .
C15 C 0.49667(16) 0.78973(17) 0.12802(12) 0.0328(6) Uani 1 1 d . . . . .
C19 C 0.43980(15) 0.86148(17) 0.19104(13) 0.0318(6) Uani 1 1 d . . . . .
C20 C 0.53713(17) 0.71900(19) 0.11301(13) 0.0360(7) Uani 1 1 d . . . . .
H20 H 0.536659 0.674163 0.139641 0.043 Uiso 1 1 calc R . . . .
C51 C 0.73571(18) 0.53721(18) 0.17876(14) 0.0367(7) Uani 1 1 d . . . . .
C3 C 0.39925(17) 0.62745(18) 0.34866(13) 0.0347(6) Uani 1 1 d . . . . .
C37 C 0.72981(18) 0.40180(18) 0.27535(13) 0.0383(7) Uani 1 1 d . . . . .
H37 H 0.752408 0.364805 0.257941 0.046 Uiso 1 1 calc R . . . .
C11 C 0.39515(17) 0.46797(17) 0.22886(13) 0.0351(6) Uani 1 1 d . . . . .
H11 H 0.420338 0.504477 0.209882 0.042 Uiso 1 1 calc R . . . .
C39 C 0.65348(18) 0.4772(2) 0.42798(14) 0.0415(7) Uani 1 1 d . . . . .
C55 C 0.61716(17) 0.46436(18) 0.13750(13) 0.0351(6) Uani 1 1 d . . . . .
C8 C 0.43453(18) 0.70676(18) 0.37683(14) 0.0375(7) Uani 1 1 d . . . . .
H8 H 0.467661 0.724881 0.356097 0.045 Uiso 1 1 calc R . . . .
C65 C 0.60688(17) 0.67976(19) 0.37516(13) 0.0351(6) Uani 1 1 d . . . . .
C64 C 0.64071(18) 0.7374(2) 0.41133(13) 0.0418(7) Uani 1 1 d . . . A 1
H64 H 0.642658 0.733046 0.450838 0.050 Uiso 1 1 calc R . . A 1
C36 C 0.73421(18) 0.40213(18) 0.33233(14) 0.0386(7) Uani 1 1 d . . . . .
H36 H 0.760493 0.365465 0.361758 0.046 Uiso 1 1 calc R . . . .
C26 C 0.29588(15) 0.68384(17) 0.15824(14) 0.0346(7) Uani 1 1 d . . . . .
C40 C 0.6682(2) 0.5069(2) 0.48627(14) 0.0508(9) Uani 1 1 d . . . . .
H40 H 0.636199 0.493768 0.506470 0.061 Uiso 1 1 calc R . . . .
C13 C 0.32113(18) 0.4419(2) 0.18095(15) 0.0432(7) Uani 1 1 d . . . . .
H13A H 0.298805 0.400369 0.197001 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.330223 0.421775 0.146349 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.288047 0.487231 0.169507 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.42263(16) 0.86917(18) 0.24825(15) 0.0371(7) Uani 1 1 d . . . . .
H23 H 0.405146 0.816374 0.256020 0.044 Uiso 1 1 calc R . . . .
C27 C 0.29852(17) 0.65667(18) 0.09671(14) 0.0389(7) Uani 1 1 d . . . . .
C6 C 0.33620(18) 0.47767(19) 0.30757(15) 0.0418(7) Uani 1 1 d . . . . .
H6 H 0.315641 0.427289 0.294634 0.050 Uiso 1 1 calc R . . . .
C59 C 0.55557(19) 0.4157(2) 0.14694(14) 0.0432(7) Uani 1 1 d . . . . .
H59 H 0.553688 0.430109 0.186321 0.052 Uiso 1 1 calc R . . . .
C43 C 0.7645(2) 0.5475(2) 0.42684(13) 0.0432(8) Uani 1 1 d . . . . .
C4 C 0.35262(19) 0.5888(2) 0.37408(15) 0.0447(8) Uani 1 1 d . . . . .
H4 H 0.342831 0.613591 0.405550 0.054 Uiso 1 1 calc R . . . .
C54 C 0.6162(2) 0.4808(2) 0.07962(14) 0.0434(8) Uani 1 1 d . . . . .
H54 H 0.576538 0.462998 0.046403 0.052 Uiso 1 1 calc R . . . .
C5 C 0.3210(2) 0.5154(2) 0.35370(16) 0.0475(8) Uani 1 1 d . . . . .
H5 H 0.289647 0.491215 0.370830 0.057 Uiso 1 1 calc R . . . .
C28 C 0.36820(17) 0.60754(19) 0.10332(13) 0.0381(7) Uani 1 1 d . . . . .
H28A H 0.411779 0.638773 0.124363 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.368379 0.593624 0.064209 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.368282 0.559304 0.125565 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.30042(19) 0.7348(2) 0.06129(14) 0.0453(8) Uani 1 1 d . . . . .
H29A H 0.253664 0.762455 0.051370 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.308841 0.721092 0.025009 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.339945 0.769004 0.085616 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.42973(19) 0.92787(19) 0.15292(16) 0.0466(8) Uani 1 1 d . . . . .
H18 H 0.407676 0.974219 0.160880 0.056 Uiso 1 1 calc R . . . .
C32 C 0.23529(18) 0.7443(2) 0.22734(18) 0.0494(9) Uani 1 1 d . . . . .
H32A H 0.263305 0.708660 0.259050 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.188729 0.757153 0.231803 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.263213 0.792883 0.229323 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.22044(16) 0.70377(19) 0.16698(17) 0.0444(8) Uani 1 1 d . . . . .
C56 C 0.8005(2) 0.5695(2) 0.23192(15) 0.0478(8) Uani 1 1 d . . . . .
H56 H 0.787489 0.563882 0.268029 0.057 Uiso 1 1 calc R . . . .
C62 C 0.68633(18) 0.82195(19) 0.34461(14) 0.0422(7) Uani 1 1 d . . . A 1
H62 H 0.711639 0.868921 0.342470 0.051 Uiso 1 1 calc R . . A 1
C52 C 0.7320(2) 0.5514(2) 0.11983(15) 0.0457(8) Uani 1 1 d . . . . .
H52 H 0.769850 0.580559 0.113343 0.055 Uiso 1 1 calc R . . . .
C41 C 0.7284(2) 0.5547(2) 0.51389(14) 0.0527(9) Uani 1 1 d . . . . .
H41 H 0.737259 0.573444 0.552648 0.063 Uiso 1 1 calc R . . . .
C9 C 0.3770(2) 0.7729(2) 0.37108(17) 0.0484(8) Uani 1 1 d . . . . .
H9A H 0.350378 0.784128 0.329329 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.401922 0.820832 0.390733 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.342542 0.755417 0.389579 0.073 Uiso 1 1 calc GR . . . .
C53 C 0.6735(2) 0.5233(2) 0.07124(14) 0.0470(8) Uani 1 1 d . . . . .
H53 H 0.672616 0.532934 0.032479 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5008(2) 0.6902(2) 0.04745(14) 0.0483(8) Uani 1 1 d . . . . .
H21A H 0.448275 0.682725 0.038163 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.522903 0.640100 0.042471 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.508616 0.729742 0.020876 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.4817(2) 0.6953(2) 0.44379(15) 0.0498(8) Uani 1 1 d . . . . .
H10A H 0.449514 0.684443 0.465885 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.509840 0.743358 0.459054 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.515290 0.650888 0.448190 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.4446(2) 0.3939(2) 0.25102(16) 0.0464(8) Uani 1 1 d . . . . .
H12A H 0.494301 0.410680 0.274513 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.445465 0.363112 0.217130 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.424990 0.361377 0.275320 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.4858(2) 0.8590(2) 0.09244(15) 0.0491(8) Uani 1 1 d . . . . .
H16 H 0.502146 0.859350 0.060036 0.059 Uiso 1 1 calc R . . . .
C63 C 0.6761(2) 0.8083(2) 0.39698(15) 0.0489(9) Uani 1 1 d . . . A 1
H63 H 0.693032 0.847579 0.426590 0.059 Uiso 1 1 calc R . . A 1
C30 C 0.23193(19) 0.6044(2) 0.05788(16) 0.0510(9) Uani 1 1 d . . . . .
H30A H 0.231850 0.554468 0.078115 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.236534 0.593859 0.019680 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.186138 0.632624 0.051790 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.61818(19) 0.7407(2) 0.12382(15) 0.0486(8) Uani 1 1 d . . . . .
H22A H 0.619774 0.784868 0.098302 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.643059 0.695027 0.114814 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.642686 0.755781 0.165125 0.073 Uiso 1 1 calc GR . . . .
C61 C 0.47899(19) 0.4324(2) 0.09969(16) 0.0519(9) Uani 1 1 d . . . . .
H61A H 0.470272 0.489427 0.096512 0.078 Uiso 1 1 calc GR . . . .
H61B H 0.441336 0.406744 0.111281 0.078 Uiso 1 1 calc GR . . . .
H61C H 0.477174 0.411662 0.061538 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.16888(19) 0.7597(2) 0.1181(2) 0.0602(10) Uani 1 1 d . . . . .
H34A H 0.194018 0.809607 0.118063 0.090 Uiso 1 1 calc GR . . . .
H34B H 0.124138 0.769820 0.126250 0.090 Uiso 1 1 calc GR . . . .
H34C H 0.156385 0.734332 0.079474 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.7756(2) 0.5750(2) 0.48486(15) 0.0544(9) Uani 1 1 d . . . . .
H42 H 0.816251 0.608071 0.504149 0.065 Uiso 1 1 calc R . . . .
C44 C 0.5879(2) 0.4225(3) 0.39803(17) 0.0732(14) Uani 1 1 d . . . . .
H44 H 0.572127 0.432264 0.354658 0.088 Uiso 1 1 calc R . . . .
C33 C 0.17978(19) 0.6237(2) 0.1691(2) 0.0550(9) Uani 1 1 d . . . . .
H33A H 0.165810 0.597376 0.130713 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.135915 0.634775 0.178298 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.212483 0.589266 0.199510 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.4517(2) 0.9261(2) 0.10392(17) 0.0579(10) Uani 1 1 d . . . . .
H17 H 0.443518 0.970500 0.078580 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3608(3) 0.9295(2) 0.2437(2) 0.0724(14) Uani 1 1 d . . . . .
H24A H 0.377481 0.982813 0.239275 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.348762 0.926898 0.279513 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.317383 0.916729 0.209432 0.109 Uiso 1 1 calc GR . . . .
C58 C 0.8154(2) 0.6584(2) 0.2246(2) 0.0608(11) Uani 1 1 d . . . . .
H58A H 0.832723 0.664786 0.191671 0.091 Uiso 1 1 calc GR . . . .
H58B H 0.852586 0.677869 0.260880 0.091 Uiso 1 1 calc GR . . . .
H58C H 0.770132 0.688464 0.216673 0.091 Uiso 1 1 calc GR . . . .
C47 C 0.8197(3) 0.5698(3) 0.39686(17) 0.0720(14) Uani 1 1 d . . . . .
H47 H 0.797221 0.555752 0.354187 0.086 Uiso 1 1 calc R . . . .
C25 C 0.4942(2) 0.8878(2) 0.30133(17) 0.0556(9) Uani 1 1 d . . . . .
H25A H 0.531638 0.848669 0.302769 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.484188 0.885774 0.338082 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.511651 0.940514 0.296428 0.083 Uiso 1 1 calc GR . . . .
C57 C 0.8714(2) 0.5210(3) 0.2416(2) 0.0828(16) Uani 1 1 d . . . . .
H57A H 0.862340 0.465307 0.247119 0.124 Uiso 1 1 calc GR . . . .
H57B H 0.910673 0.540680 0.276566 0.124 Uiso 1 1 calc GR . . . .
H57C H 0.885893 0.526636 0.207041 0.124 Uiso 1 1 calc GR . . . .
C60 C 0.5729(2) 0.3261(2) 0.1479(2) 0.0712(13) Uani 1 1 d . . . . .
H60A H 0.573920 0.310195 0.109367 0.107 Uiso 1 1 calc GR . . . .
H60B H 0.535155 0.296066 0.156500 0.107 Uiso 1 1 calc GR . . . .
H60C H 0.620607 0.315586 0.178322 0.107 Uiso 1 1 calc GR . . . .
C45 C 0.5208(2) 0.4383(4) 0.4160(2) 0.0858(17) Uani 1 1 d . . . . .
H45A H 0.532703 0.424337 0.457531 0.129 Uiso 1 1 calc GR . . . .
H45B H 0.479550 0.406230 0.391545 0.129 Uiso 1 1 calc GR . . . .
H45C H 0.507711 0.494224 0.410312 0.129 Uiso 1 1 calc GR . . . .
C46 C 0.6086(4) 0.3353(4) 0.4080(3) 0.111(2) Uani 1 1 d . . . . .
H46A H 0.645055 0.322708 0.390290 0.167 Uiso 1 1 calc GR . . . .
H46B H 0.564945 0.302803 0.389757 0.167 Uiso 1 1 calc GR . . . .
H46C H 0.628856 0.324461 0.450396 0.167 Uiso 1 1 calc GR . . . .
C49 C 0.8354(3) 0.6613(3) 0.4010(2) 0.0858(16) Uani 1 1 d . . . . .
H49A H 0.789137 0.690089 0.384908 0.129 Uiso 1 1 calc GR . . . .
H49B H 0.866428 0.674438 0.378268 0.129 Uiso 1 1 calc GR . . . .
H49C H 0.860364 0.676212 0.442258 0.129 Uiso 1 1 calc GR . . . .
C48 C 0.8915(3) 0.5218(4) 0.4232(3) 0.0999(19) Uani 1 1 d . . . . .
H48A H 0.915315 0.535158 0.464970 0.150 Uiso 1 1 calc GR . . . .
H48B H 0.924329 0.534604 0.402005 0.150 Uiso 1 1 calc GR . . . .
H48C H 0.880286 0.465317 0.419362 0.150 Uiso 1 1 calc GR . . . .
C74 C 0.4782(7) -0.0009(12) 0.5170(5) 0.246(7) Uani 1 1 d . . . . .
C71 C 0.9277(10) 0.3369(5) 0.7065(8) 0.232(8) Uani 1 1 d . . . . .
C72 C 0.5807(10) 0.0751(10) 0.4187(6) 0.279(9) Uani 1 1 d . . . . .
C73 C 0.5428(7) 0.0658(9) 0.4568(5) 0.199(5) Uani 1 1 d . . . B 2
C70 C 0.8939(12) 0.3398(6) 0.6380(8) 0.305(13) Uani 1 1 d . . . . .
C68 C 0.8813(14) 0.3475(7) 0.5447(11) 0.295(11) Uani 1 1 d . . . . .
C69 C 0.8422(9) 0.3144(17) 0.6016(9) 0.342(13) Uani 1 1 d . . . . .
C66 C 0.7736(11) 0.2026(12) 0.5135(6) 0.376(15) Uani 1 1 d . . . . .
C67 C 0.8009(9) 0.2908(12) 0.5425(10) 0.341(14) Uani 1 1 d . . . . .
H65 H 0.589(2) 0.632(2) 0.3925(16) 0.054(10) Uiso 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
Ti1 S1 2.4052(9) . ?
Ti1 N2 2.127(2) . ?
Ti1 N1 2.159(2) . ?
Ti1 N4 1.810(2) . ?
Ti1 C1 2.594(3) . ?
Ti1 C65 2.040(3) . ?
S1 C62 1.721(3) . ?
N2 C1 1.346(3) . ?
N2 C2 1.441(3) . ?
N1 C1 1.342(3) . ?
N1 C14 1.422(3) . ?
N4 C35 1.296(3) . ?
N6 C35 1.383(3) . ?
N6 C50 1.451(3) . ?
N6 C37 1.394(4) . ?
N5 C35 1.390(3) . ?
N5 C38 1.450(3) . ?
N5 C36 1.395(4) . ?
N3 C1 1.377(3) . ?
N3 C26 1.278(4) . ?
C14 C15 1.411(4) . ?
C14 C19 1.417(4) . ?
C2 C7 1.410(4) . ?
C2 C3 1.415(4) . ?
C38 C39 1.383(4) . ?
C38 C43 1.399(4) . ?
C7 C11 1.525(4) . ?
C7 C6 1.400(4) . ?
C50 C51 1.397(4) . ?
C50 C55 1.396(4) . ?
C15 C20 1.519(4) . ?
C15 C16 1.399(4) . ?
C19 C23 1.515(4) . ?
C19 C18 1.397(4) . ?
C20 C21 1.541(4) . ?
C20 C22 1.526(4) . ?
C51 C56 1.521(4) . ?
C51 C52 1.398(4) . ?
C3 C8 1.524(4) . ?
C3 C4 1.400(4) . ?
C37 C36 1.328(4) . ?
C11 C13 1.534(4) . ?
C11 C12 1.529(4) . ?
C39 C40 1.403(5) . ?
C39 C44 1.509(5) . ?
C55 C59 1.513(5) . ?
C55 C54 1.398(4) . ?
C8 C9 1.530(5) . ?
C8 C10 1.539(5) . ?
C65 C64 1.297(5) . ?
C64 C63 1.459(5) . ?
C26 C27 1.550(5) . ?
C26 C31 1.569(4) . ?
C40 C41 1.362(6) . ?
C23 C24 1.527(4) . ?
C23 C25 1.531(5) . ?
C27 C28 1.526(4) . ?
C27 C29 1.555(4) . ?
C27 C30 1.549(4) . ?
C6 C5 1.382(5) . ?
C59 C61 1.525(5) . ?
C59 C60 1.524(5) . ?
C43 C42 1.397(4) . ?
C43 C47 1.518(5) . ?
C4 C5 1.372(5) . ?
C54 C53 1.378(5) . ?
C18 C17 1.374(5) . ?
C32 C31 1.519(5) . ?
C31 C34 1.542(5) . ?
C31 C33 1.553(5) . ?
C56 C58 1.526(5) . ?
C56 C57 1.528(6) . ?
C62 C63 1.348(5) . ?
C52 C53 1.376(5) . ?
C41 C42 1.363(5) . ?
C16 C17 1.368(5) . ?
C44 C45 1.517(6) . ?
C44 C46 1.499(8) . ?
C47 C49 1.546(7) . ?
C47 C48 1.521(8) . ?
C74 C74 1.352(19) 3_656 ?
C74 C73 1.377(17) 3_656 ?
C71 C70 1.526(18) . ?
C72 C73 1.355(14) . ?
C70 C69 1.141(19) . ?
C68 C69 1.85(2) . ?
C68 C67 1.79(3) . ?
C69 C67 1.40(2) . ?
C66 C67 1.63(2) . ?

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
S1 Ti1 C1 119.90(6) . . ?
N2 Ti1 S1 148.39(7) . . ?
N2 Ti1 N1 62.29(8) . . ?
N2 Ti1 C1 31.18(8) . . ?
N1 Ti1 S1 90.33(6) . . ?
N1 Ti1 C1 31.12(8) . . ?
N4 Ti1 S1 101.90(8) . . ?
N4 Ti1 N2 106.80(9) . . ?
N4 Ti1 N1 125.30(9) . . ?
N4 Ti1 C1 120.82(9) . . ?
N4 Ti1 C65 105.36(11) . . ?
C65 Ti1 S1 86.84(10) . . ?
C65 Ti1 N2 97.94(11) . . ?
C65 Ti1 N1 128.63(10) . . ?
C65 Ti1 C1 116.12(11) . . ?
C62 S1 Ti1 112.42(12) . . ?
C1 N2 Ti1 93.94(16) . . ?
C1 N2 C2 120.8(2) . . ?
C2 N2 Ti1 143.29(17) . . ?
C1 N1 Ti1 92.63(15) . . ?
C1 N1 C14 125.2(2) . . ?
C14 N1 Ti1 140.32(17) . . ?
C35 N4 Ti1 161.82(19) . . ?
C35 N6 C50 126.7(2) . . ?
C35 N6 C37 109.6(2) . . ?
C37 N6 C50 122.9(2) . . ?
C35 N5 C38 126.0(2) . . ?
C35 N5 C36 109.3(2) . . ?
C36 N5 C38 121.9(2) . . ?
C26 N3 C1 140.2(3) . . ?
N2 C1 Ti1 54.88(13) . . ?
N2 C1 N3 119.2(2) . . ?
N1 C1 Ti1 56.26(13) . . ?
N1 C1 N2 111.1(2) . . ?
N1 C1 N3 129.1(2) . . ?
N3 C1 Ti1 170.2(2) . . ?
N4 C35 N6 127.5(2) . . ?
N4 C35 N5 127.7(2) . . ?
N6 C35 N5 104.7(2) . . ?
C15 C14 N1 119.0(2) . . ?
C15 C14 C19 120.4(2) . . ?
C19 C14 N1 120.4(2) . . ?
C7 C2 N2 119.8(2) . . ?
C7 C2 C3 120.3(3) . . ?
C3 C2 N2 120.0(2) . . ?
C39 C38 N5 120.4(3) . . ?
C39 C38 C43 122.4(3) . . ?
C43 C38 N5 117.1(3) . . ?
C2 C7 C11 123.3(2) . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 C11 118.4(3) . . ?
C51 C50 N6 118.3(3) . . ?
C55 C50 N6 118.6(3) . . ?
C55 C50 C51 122.9(3) . . ?
C14 C15 C20 123.8(2) . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 C20 118.2(3) . . ?
C14 C19 C23 122.1(2) . . ?
C18 C19 C14 118.3(3) . . ?
C18 C19 C23 119.5(3) . . ?
C15 C20 C21 113.1(3) . . ?
C15 C20 C22 110.7(3) . . ?
C22 C20 C21 108.1(3) . . ?
C50 C51 C56 122.4(3) . . ?
C50 C51 C52 116.9(3) . . ?
C52 C51 C56 120.6(3) . . ?
C2 C3 C8 124.2(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C8 117.3(3) . . ?
C36 C37 N6 108.2(2) . . ?
C7 C11 C13 110.9(3) . . ?
C7 C11 C12 112.5(3) . . ?
C12 C11 C13 109.0(3) . . ?
C38 C39 C40 117.4(3) . . ?
C38 C39 C44 121.3(3) . . ?
C40 C39 C44 121.3(3) . . ?
C50 C55 C59 121.5(3) . . ?
C50 C55 C54 117.6(3) . . ?
C54 C55 C59 120.9(3) . . ?
C3 C8 C9 112.9(3) . . ?
C3 C8 C10 110.7(3) . . ?
C9 C8 C10 108.8(3) . . ?
C64 C65 Ti1 136.0(2) . . ?
C65 C64 C63 127.3(3) . . ?
C37 C36 N5 108.1(3) . . ?
N3 C26 C27 124.4(3) . . ?
N3 C26 C31 113.7(3) . . ?
C27 C26 C31 121.9(2) . . ?
C41 C40 C39 121.4(3) . . ?
C19 C23 C24 113.7(3) . . ?
C19 C23 C25 109.9(3) . . ?
C24 C23 C25 111.9(3) . . ?
C26 C27 C29 106.5(3) . . ?
C28 C27 C26 112.3(2) . . ?
C28 C27 C29 108.3(3) . . ?
C28 C27 C30 105.6(3) . . ?
C30 C27 C26 115.4(3) . . ?
C30 C27 C29 108.5(2) . . ?
C5 C6 C7 121.7(3) . . ?
C55 C59 C61 113.1(3) . . ?
C55 C59 C60 110.3(3) . . ?
C60 C59 C61 109.7(3) . . ?
C38 C43 C47 123.1(3) . . ?
C42 C43 C38 117.1(3) . . ?
C42 C43 C47 119.8(3) . . ?
C5 C4 C3 121.6(3) . . ?
C53 C54 C55 120.7(3) . . ?
C4 C5 C6 119.6(3) . . ?
C17 C18 C19 121.4(3) . . ?
C32 C31 C26 110.3(3) . . ?
C32 C31 C34 107.5(3) . . ?
C32 C31 C33 106.1(3) . . ?
C34 C31 C26 113.7(3) . . ?
C34 C31 C33 110.2(3) . . ?
C33 C31 C26 108.7(3) . . ?
C51 C56 C58 112.2(3) . . ?
C51 C56 C57 111.1(3) . . ?
C58 C56 C57 109.5(3) . . ?
C63 C62 S1 127.5(3) . . ?
C53 C52 C51 121.4(3) . . ?
C40 C41 C42 120.2(3) . . ?
C52 C53 C54 120.4(3) . . ?
C17 C16 C15 121.9(3) . . ?
C62 C63 C64 125.8(3) . . ?
C41 C42 C43 121.6(4) . . ?
C39 C44 C45 114.3(4) . . ?
C46 C44 C39 112.2(4) . . ?
C46 C44 C45 109.0(4) . . ?
C16 C17 C18 119.9(3) . . ?
C43 C47 C49 111.3(4) . . ?
C43 C47 C48 111.0(4) . . ?
C48 C47 C49 111.3(4) . . ?
C74 C74 C73 129(2) 3_656 3_656 ?
C72 C73 C74 134.9(16) . 3_656 ?
C69 C70 C71 136(3) . . ?
C67 C68 C69 45.2(8) . . ?
C70 C69 C68 89(2) . . ?
C70 C69 C67 153(3) . . ?
C67 C69 C68 65.3(15) . . ?
C69 C67 C68 69.5(13) . . ?
C69 C67 C66 131(2) . . ?
C66 C67 C68 129.0(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive,Photo-sensitive
