# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_ns284_KA140807d
_database_code_depnum_ccdc_archive 'CCDC 1023315'
_audit_update_record             
;
2014-09-08 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H35 N S Si Ti'
_chemical_formula_moiety         'C23 H35 N S Si Ti'
_chemical_formula_weight         433.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.029(8)
_cell_length_b                   9.695(4)
_cell_length_c                   14.246(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.517(8)
_cell_angle_gamma                90.0000
_cell_volume                     2332.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5131
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928.00
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            14591
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4105
_reflns_number_gt                2873
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1228
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     251
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0499P)²+2.9068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.2776 0.4457
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.63816(4) 0.22025(7) 0.69810(5) 0.0150(2) Uani 1 4 d . . .
S1 S 0.64619(6) 0.10006(11) 0.54393(8) 0.0220(3) Uani 1 4 d . . .
Si1 Si 0.85044(7) 0.23104(12) 0.90655(8) 0.0199(3) Uani 1 4 d . . .
N1 N 0.7132(2) -0.1311(3) 0.6510(3) 0.0279(9) Uani 1 4 d . . .
C1 C 0.7640(2) 0.1794(4) 0.7966(3) 0.0167(9) Uani 1 4 d . . .
C2 C 0.7483(2) 0.0929(4) 0.7252(3) 0.0194(9) Uani 1 4 d . . .
C3 C 0.7101(2) 0.0104(4) 0.6435(3) 0.0197(9) Uani 1 4 d . . .
C4 C 0.8328(3) 0.3922(5) 0.9675(4) 0.0375(12) Uani 1 4 d . . .
C5 C 0.8628(3) 0.0862(5) 0.9979(3) 0.0347(12) Uani 1 4 d . . .
C6 C 0.9425(2) 0.2494(4) 0.8716(3) 0.0248(10) Uani 1 4 d . . .
C7 C 1.0139(3) 0.2752(5) 0.9664(4) 0.0400(13) Uani 1 4 d . . .
C8 C 0.9565(3) 0.1175(5) 0.8218(4) 0.0398(13) Uani 1 4 d . . .
C9 C 0.9338(3) 0.3708(6) 0.8000(4) 0.0481(15) Uani 1 4 d . . .
C10 C 0.7654(3) -0.1974(5) 0.7435(4) 0.0418(14) Uani 1 4 d . . .
C11 C 0.8404(3) -0.2463(7) 0.7356(5) 0.0664(18) Uani 1 4 d . . .
C12 C 0.6635(3) -0.2184(5) 0.5705(3) 0.0327(11) Uani 1 4 d . . .
C13 C 0.6995(4) -0.2495(6) 0.4921(4) 0.0544(16) Uani 1 4 d . . .
C14 C 0.5981(3) 0.0092(5) 0.7542(3) 0.0286(11) Uani 1 4 d . . .
C15 C 0.5327(3) 0.0570(5) 0.6744(3) 0.0311(11) Uani 1 4 d . . .
C16 C 0.5081(3) 0.1805(5) 0.7037(4) 0.0313(11) Uani 1 4 d . . .
C17 C 0.5579(3) 0.2110(5) 0.8008(3) 0.0299(11) Uani 1 4 d . . .
C18 C 0.6143(3) 0.1054(5) 0.8329(3) 0.0270(11) Uani 1 4 d . . .
C19 C 0.6793(3) 0.4047(4) 0.6142(3) 0.0251(10) Uani 1 4 d . . .
C20 C 0.5959(3) 0.4081(4) 0.5810(3) 0.0249(10) Uani 1 4 d . . .
C21 C 0.5748(3) 0.4455(4) 0.6637(3) 0.0238(10) Uani 1 4 d . . .
C22 C 0.6439(3) 0.4591(4) 0.7477(3) 0.0263(10) Uani 1 4 d . . .
C23 C 0.7081(3) 0.4386(4) 0.7160(4) 0.0271(10) Uani 1 4 d . . .
H4A H 0.78016 0.38842 0.97302 0.0450 Uiso 1 4 calc R . .
H4B H 0.83592 0.47215 0.927 0.0450 Uiso 1 4 calc R . .
H4C H 0.87312 0.4005 1.03459 0.0450 Uiso 1 4 calc R . .
H5A H 0.87643 0.00144 0.97003 0.0416 Uiso 1 4 calc R . .
H5B H 0.8132 0.07245 1.01031 0.0416 Uiso 1 4 calc R . .
H5C H 0.90527 0.10885 1.06097 0.0416 Uiso 1 4 calc R . .
H7A H 1.01995 0.198 1.01289 0.0480 Uiso 1 4 calc R . .
H7B H 1.00595 0.36077 0.99819 0.0480 Uiso 1 4 calc R . .
H7C H 1.06168 0.28329 0.94891 0.0480 Uiso 1 4 calc R . .
H8A H 0.91154 0.10142 0.75972 0.0477 Uiso 1 4 calc R . .
H8B H 0.96188 0.0394 0.86736 0.0477 Uiso 1 4 calc R . .
H8C H 1.00508 0.12698 0.80624 0.0477 Uiso 1 4 calc R . .
H9A H 0.8881 0.35521 0.73867 0.0577 Uiso 1 4 calc R . .
H9B H 0.98187 0.37888 0.78308 0.0577 Uiso 1 4 calc R . .
H9C H 0.92597 0.45603 0.83226 0.0577 Uiso 1 4 calc R . .
H10A H 0.73719 -0.27656 0.75942 0.0501 Uiso 1 4 calc R . .
H10B H 0.77728 -0.13066 0.79946 0.0501 Uiso 1 4 calc R . .
H11A H 0.82954 -0.32156 0.68664 0.0797 Uiso 1 4 calc R . .
H11B H 0.87532 -0.27976 0.8011 0.0797 Uiso 1 4 calc R . .
H11C H 0.8663 -0.17025 0.71373 0.0797 Uiso 1 4 calc R . .
H12A H 0.61183 -0.17235 0.53803 0.0392 Uiso 1 4 calc R . .
H12B H 0.65361 -0.30635 0.59937 0.0392 Uiso 1 4 calc R . .
H13A H 0.75257 -0.28821 0.52433 0.0652 Uiso 1 4 calc R . .
H13B H 0.70307 -0.16428 0.45696 0.0652 Uiso 1 4 calc R . .
H13C H 0.66615 -0.31622 0.44401 0.0652 Uiso 1 4 calc R . .
H14 H 0.62651 -0.07356 0.75512 0.0343 Uiso 1 4 calc R . .
H15 H 0.50929 0.01284 0.61128 0.0373 Uiso 1 4 calc R . .
H16 H 0.46451 0.23489 0.66408 0.0376 Uiso 1 4 calc R . .
H17 H 0.55441 0.28978 0.83867 0.0358 Uiso 1 4 calc R . .
H18 H 0.65579 0.09978 0.89621 0.0324 Uiso 1 4 calc R . .
H19 H 0.7104 0.38319 0.57436 0.0301 Uiso 1 4 calc R . .
H20 H 0.5606 0.38868 0.51519 0.0298 Uiso 1 4 calc R . .
H21 H 0.52234 0.45919 0.66268 0.0286 Uiso 1 4 calc R . .
H22 H 0.64671 0.47872 0.81417 0.0315 Uiso 1 4 calc R . .
H23 H 0.76236 0.44645 0.75681 0.0325 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ti1 S1 2.5348(17) yes . .
Ti1 C1 2.245(4) yes . .
Ti1 C2 2.254(4) yes . .
Ti1 C14 2.398(5) yes . .
Ti1 C15 2.405(5) yes . .
Ti1 C16 2.405(5) yes . .
Ti1 C17 2.392(6) yes . .
Ti1 C18 2.386(5) yes . .
Ti1 C19 2.408(5) yes . .
Ti1 C20 2.405(4) yes . .
Ti1 C21 2.433(4) yes . .
Ti1 C22 2.413(4) yes . .
Ti1 C23 2.431(4) yes . .
S1 C3 1.718(4) yes . .
Si1 C1 1.850(4) yes . .
Si1 C4 1.868(5) yes . .
Si1 C5 1.874(5) yes . .
Si1 C6 1.900(5) yes . .
N1 C3 1.375(5) yes . .
N1 C10 1.471(6) yes . .
N1 C12 1.455(5) yes . .
C1 C2 1.271(6) yes . .
C2 C3 1.381(5) yes . .
C6 C7 1.525(6) yes . .
C6 C8 1.526(7) yes . .
C6 C9 1.529(7) yes . .
C10 C11 1.475(9) yes . .
C12 C13 1.504(9) yes . .
C14 C15 1.399(6) yes . .
C14 C18 1.409(6) yes . .
C15 C16 1.392(7) yes . .
C16 C17 1.392(6) yes . .
C17 C18 1.401(6) yes . .
C19 C20 1.409(6) yes . .
C19 C23 1.398(6) yes . .
C20 C21 1.406(7) yes . .
C21 C22 1.399(5) yes . .
C22 C23 1.396(8) yes . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 Ti1 C1 96.22(12) yes . . .
S1 Ti1 C2 65.30(11) yes . . .
S1 Ti1 C14 90.68(13) yes . . .
S1 Ti1 C15 81.83(13) yes . . .
S1 Ti1 C16 107.90(12) yes . . .
S1 Ti1 C17 137.99(11) yes . . .
S1 Ti1 C18 124.35(12) yes . . .
S1 Ti1 C19 77.88(12) yes . . .
S1 Ti1 C20 81.24(12) yes . . .
S1 Ti1 C21 113.79(11) yes . . .
S1 Ti1 C22 133.25(13) yes . . .
S1 Ti1 C23 107.82(14) yes . . .
C1 Ti1 C2 32.82(14) yes . . .
C1 Ti1 C14 89.88(15) yes . . .
C1 Ti1 C15 123.20(15) yes . . .
C1 Ti1 C16 137.26(16) yes . . .
C1 Ti1 C17 107.84(16) yes . . .
C1 Ti1 C18 80.94(15) yes . . .
C1 Ti1 C19 91.25(15) yes . . .
C1 Ti1 C20 124.87(15) yes . . .
C1 Ti1 C21 125.76(14) yes . . .
C1 Ti1 C22 93.21(14) yes . . .
C1 Ti1 C23 73.44(14) yes . . .
C2 Ti1 C14 79.97(16) yes . . .
C2 Ti1 C15 105.60(16) yes . . .
C2 Ti1 C16 135.83(16) yes . . .
C2 Ti1 C17 124.05(16) yes . . .
C2 Ti1 C18 90.18(16) yes . . .
C2 Ti1 C19 94.92(16) yes . . .
C2 Ti1 C20 125.41(17) yes . . .
C2 Ti1 C21 148.15(16) yes . . .
C2 Ti1 C22 122.05(15) yes . . .
C2 Ti1 C23 93.77(15) yes . . .
C14 Ti1 C15 33.86(14) yes . . .
C14 Ti1 C16 56.02(16) yes . . .
C14 Ti1 C17 56.43(17) yes . . .
C14 Ti1 C18 34.25(16) yes . . .
C14 Ti1 C19 168.56(17) yes . . .
C14 Ti1 C20 144.85(14) yes . . .
C14 Ti1 C21 131.11(17) yes . . .
C14 Ti1 C22 135.10(18) yes . . .
C14 Ti1 C23 156.03(15) yes . . .
C15 Ti1 C16 33.63(17) yes . . .
C15 Ti1 C17 56.22(16) yes . . .
C15 Ti1 C18 56.60(14) yes . . .
C15 Ti1 C19 141.70(14) yes . . .
C15 Ti1 C20 110.99(14) yes . . .
C15 Ti1 C21 105.68(16) yes . . .
C15 Ti1 C22 128.60(18) yes . . .
C15 Ti1 C23 160.60(16) yes . . .
C16 Ti1 C17 33.73(15) yes . . .
C16 Ti1 C18 56.33(15) yes . . .
C16 Ti1 C19 127.51(15) yes . . .
C16 Ti1 C20 93.95(16) yes . . .
C16 Ti1 C21 75.88(16) yes . . .
C16 Ti1 C22 94.97(17) yes . . .
C16 Ti1 C23 127.72(16) yes . . .
C17 Ti1 C18 34.11(15) yes . . .
C17 Ti1 C19 133.53(16) yes . . .
C17 Ti1 C20 109.87(17) yes . . .
C17 Ti1 C21 79.33(16) yes . . .
C17 Ti1 C22 80.22(17) yes . . .
C17 Ti1 C23 111.78(17) yes . . .
C18 Ti1 C19 156.92(15) yes . . .
C18 Ti1 C20 143.96(17) yes . . .
C18 Ti1 C21 112.11(17) yes . . .
C18 Ti1 C22 102.32(17) yes . . .
C18 Ti1 C23 123.72(16) yes . . .
C19 Ti1 C20 34.04(15) yes . . .
C19 Ti1 C21 55.82(17) yes . . .
C19 Ti1 C22 56.18(17) yes . . .
C19 Ti1 C23 33.56(15) yes . . .
C20 Ti1 C21 33.79(17) yes . . .
C20 Ti1 C22 56.43(15) yes . . .
C20 Ti1 C23 55.94(13) yes . . .
C21 Ti1 C22 33.56(13) yes . . .
C21 Ti1 C23 55.20(15) yes . . .
C22 Ti1 C23 33.49(18) yes . . .
Ti1 S1 C3 75.08(16) yes . . .
C1 Si1 C4 112.96(19) yes . . .
C1 Si1 C5 104.18(19) yes . . .
C1 Si1 C6 110.9(2) yes . . .
C4 Si1 C5 107.6(2) yes . . .
C4 Si1 C6 110.5(2) yes . . .
C5 Si1 C6 110.5(2) yes . . .
C3 N1 C10 120.1(3) yes . . .
C3 N1 C12 121.5(3) yes . . .
C10 N1 C12 118.4(3) yes . . .
Ti1 C1 Si1 148.0(2) yes . . .
Ti1 C1 C2 74.0(2) yes . . .
Si1 C1 C2 137.8(3) yes . . .
Ti1 C2 C1 73.2(3) yes . . .
Ti1 C2 C3 91.3(2) yes . . .
C1 C2 C3 164.1(4) yes . . .
S1 C3 N1 124.5(3) yes . . .
S1 C3 C2 113.3(3) yes . . .
N1 C3 C2 121.2(3) yes . . .
Si1 C6 C7 109.1(4) yes . . .
Si1 C6 C8 110.2(3) yes . . .
Si1 C6 C9 110.7(3) yes . . .
C7 C6 C8 108.8(3) yes . . .
C7 C6 C9 108.8(4) yes . . .
C8 C6 C9 109.2(4) yes . . .
N1 C10 C11 112.8(5) yes . . .
N1 C12 C13 113.3(4) yes . . .
Ti1 C14 C15 73.3(3) yes . . .
Ti1 C14 C18 72.4(3) yes . . .
C15 C14 C18 108.0(4) yes . . .
Ti1 C15 C14 72.8(3) yes . . .
Ti1 C15 C16 73.2(3) yes . . .
C14 C15 C16 107.9(4) yes . . .
Ti1 C16 C15 73.2(3) yes . . .
Ti1 C16 C17 72.6(3) yes . . .
C15 C16 C17 108.6(4) yes . . .
Ti1 C17 C16 73.7(3) yes . . .
Ti1 C17 C18 72.7(3) yes . . .
C16 C17 C18 108.1(4) yes . . .
Ti1 C18 C14 73.4(3) yes . . .
Ti1 C18 C17 73.2(3) yes . . .
C14 C18 C17 107.4(3) yes . . .
Ti1 C19 C20 72.9(3) yes . . .
Ti1 C19 C23 74.1(3) yes . . .
C20 C19 C23 107.9(5) yes . . .
Ti1 C20 C19 73.1(2) yes . . .
Ti1 C20 C21 74.2(2) yes . . .
C19 C20 C21 107.2(4) yes . . .
Ti1 C21 C20 72.0(2) yes . . .
Ti1 C21 C22 72.4(2) yes . . .
C20 C21 C22 108.6(4) yes . . .
Ti1 C22 C21 74.0(2) yes . . .
Ti1 C22 C23 74.0(2) yes . . .
C21 C22 C23 107.5(4) yes . . .
Ti1 C23 C19 72.3(2) yes . . .
Ti1 C23 C22 72.5(2) yes . . .
C19 C23 C22 108.7(4) yes . . .
Si1 C4 H4A 109.468 no . . .
Si1 C4 H4B 109.475 no . . .
Si1 C4 H4C 109.472 no . . .
H4A C4 H4B 109.466 no . . .
H4A C4 H4C 109.473 no . . .
H4B C4 H4C 109.473 no . . .
Si1 C5 H5A 109.472 no . . .
Si1 C5 H5B 109.471 no . . .
Si1 C5 H5C 109.475 no . . .
H5A C5 H5B 109.476 no . . .
H5A C5 H5C 109.469 no . . .
H5B C5 H5C 109.465 no . . .
C6 C7 H7A 109.471 no . . .
C6 C7 H7B 109.472 no . . .
C6 C7 H7C 109.469 no . . .
H7A C7 H7B 109.469 no . . .
H7A C7 H7C 109.476 no . . .
H7B C7 H7C 109.471 no . . .
C6 C8 H8A 109.469 no . . .
C6 C8 H8B 109.468 no . . .
C6 C8 H8C 109.470 no . . .
H8A C8 H8B 109.470 no . . .
H8A C8 H8C 109.475 no . . .
H8B C8 H8C 109.475 no . . .
C6 C9 H9A 109.467 no . . .
C6 C9 H9B 109.477 no . . .
C6 C9 H9C 109.469 no . . .
H9A C9 H9B 109.478 no . . .
H9A C9 H9C 109.468 no . . .
H9B C9 H9C 109.469 no . . .
N1 C10 H10A 109.024 no . . .
N1 C10 H10B 109.023 no . . .
C11 C10 H10A 109.030 no . . .
C11 C10 H10B 109.026 no . . .
H10A C10 H10B 107.799 no . . .
C10 C11 H11A 109.477 no . . .
C10 C11 H11B 109.471 no . . .
C10 C11 H11C 109.472 no . . .
H11A C11 H11B 109.464 no . . .
H11A C11 H11C 109.474 no . . .
H11B C11 H11C 109.470 no . . .
N1 C12 H12A 108.905 no . . .
N1 C12 H12B 108.912 no . . .
C13 C12 H12A 108.912 no . . .
C13 C12 H12B 108.911 no . . .
H12A C12 H12B 107.735 no . . .
C12 C13 H13A 109.466 no . . .
C12 C13 H13B 109.473 no . . .
C12 C13 H13C 109.471 no . . .
H13A C13 H13B 109.469 no . . .
H13A C13 H13C 109.471 no . . .
H13B C13 H13C 109.477 no . . .
Ti1 C14 H14 120.070 no . . .
C15 C14 H14 125.999 no . . .
C18 C14 H14 126.000 no . . .
Ti1 C15 H15 119.786 no . . .
C14 C15 H15 126.052 no . . .
C16 C15 H15 126.056 no . . .
Ti1 C16 H16 120.271 no . . .
C15 C16 H16 125.724 no . . .
C17 C16 H16 125.714 no . . .
Ti1 C17 H17 119.527 no . . .
C16 C17 H17 125.934 no . . .
C18 C17 H17 125.925 no . . .
Ti1 C18 H18 119.109 no . . .
C14 C18 H18 126.302 no . . .
C17 C18 H18 126.300 no . . .
Ti1 C19 H19 118.837 no . . .
C20 C19 H19 126.077 no . . .
C23 C19 H19 126.063 no . . .
Ti1 C20 H20 118.334 no . . .
C19 C20 H20 126.393 no . . .
C21 C20 H20 126.391 no . . .
Ti1 C21 H21 121.555 no . . .
C20 C21 H21 125.712 no . . .
C22 C21 H21 125.702 no . . .
Ti1 C22 H22 117.770 no . . .
C21 C22 H22 126.259 no . . .
C23 C22 H22 126.244 no . . .
Ti1 C23 H23 121.238 no . . .
C19 C23 H23 125.644 no . . .
C22 C23 H23 125.640 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Ti1 C1 Si1 155.6(4) no . . . .
S1 Ti1 C1 C2 -19.21(19) no . . . .
C1 Ti1 S1 C3 31.86(11) no . . . .
S1 Ti1 C2 C1 158.9(2) no . . . .
S1 Ti1 C2 C3 -24.95(15) no . . . .
C2 Ti1 S1 C3 20.54(12) no . . . .
S1 Ti1 C14 C15 -74.17(19) no . . . .
S1 Ti1 C14 C18 170.15(16) no . . . .
C14 Ti1 S1 C3 -58.09(11) no . . . .
S1 Ti1 C15 C14 103.6(2) no . . . .
S1 Ti1 C15 C16 -140.95(17) no . . . .
C15 Ti1 S1 C3 -90.87(11) no . . . .
S1 Ti1 C16 C15 40.9(2) no . . . .
S1 Ti1 C16 C17 157.26(14) no . . . .
C16 Ti1 S1 C3 -112.39(12) no . . . .
S1 Ti1 C17 C16 -33.3(3) no . . . .
S1 Ti1 C17 C18 82.19(19) no . . . .
C17 Ti1 S1 C3 -93.68(16) no . . . .
S1 Ti1 C18 C14 -12.0(2) no . . . .
S1 Ti1 C18 C17 -126.57(13) no . . . .
C18 Ti1 S1 C3 -51.39(13) no . . . .
S1 Ti1 C19 C20 92.26(16) no . . . .
S1 Ti1 C19 C23 -152.82(19) no . . . .
C19 Ti1 S1 C3 121.81(11) no . . . .
S1 Ti1 C20 C19 -81.30(16) no . . . .
S1 Ti1 C20 C21 164.65(17) no . . . .
C20 Ti1 S1 C3 156.27(12) no . . . .
S1 Ti1 C21 C20 -16.62(19) no . . . .
S1 Ti1 C21 C22 -133.64(15) no . . . .
C21 Ti1 S1 C3 165.53(12) no . . . .
S1 Ti1 C22 C21 65.4(3) no . . . .
S1 Ti1 C22 C23 -48.7(2) no . . . .
C22 Ti1 S1 C3 132.22(15) no . . . .
S1 Ti1 C23 C19 27.97(19) no . . . .
S1 Ti1 C23 C22 144.95(13) no . . . .
C23 Ti1 S1 C3 106.42(11) no . . . .
C1 Ti1 C2 C1 0.0(2) no . . . .
C1 Ti1 C2 C3 176.2(4) no . . . .
C2 Ti1 C1 Si1 174.8(6) no . . . .
C2 Ti1 C1 C2 0.0(2) no . . . .
C1 Ti1 C14 C15 -170.4(2) no . . . .
C1 Ti1 C14 C18 73.9(2) no . . . .
C14 Ti1 C1 Si1 -113.8(5) no . . . .
C14 Ti1 C1 C2 71.5(2) no . . . .
C1 Ti1 C15 C14 11.5(3) no . . . .
C1 Ti1 C15 C16 126.94(19) no . . . .
C15 Ti1 C1 Si1 -120.2(4) no . . . .
C15 Ti1 C1 C2 65.1(3) no . . . .
C1 Ti1 C16 C15 -80.2(3) no . . . .
C1 Ti1 C16 C17 36.1(3) no . . . .
C16 Ti1 C1 Si1 -79.4(5) no . . . .
C16 Ti1 C1 C2 105.8(3) no . . . .
C1 Ti1 C17 C16 -155.15(17) no . . . .
C1 Ti1 C17 C18 -39.6(2) no . . . .
C17 Ti1 C1 Si1 -59.3(5) no . . . .
C17 Ti1 C1 C2 125.9(2) no . . . .
C1 Ti1 C18 C14 -103.32(19) no . . . .
C1 Ti1 C18 C17 142.07(19) no . . . .
C18 Ti1 C1 Si1 -80.6(5) no . . . .
C18 Ti1 C1 C2 104.7(2) no . . . .
C1 Ti1 C19 C20 -171.64(19) no . . . .
C1 Ti1 C19 C23 -56.7(2) no . . . .
C19 Ti1 C1 Si1 77.6(5) no . . . .
C19 Ti1 C1 C2 -97.2(2) no . . . .
C1 Ti1 C20 C19 10.2(3) no . . . .
C1 Ti1 C20 C21 -103.9(2) no . . . .
C20 Ti1 C1 Si1 71.9(5) no . . . .
C20 Ti1 C1 C2 -102.8(2) no . . . .
C1 Ti1 C21 C20 101.0(2) no . . . .
C1 Ti1 C21 C22 -16.0(3) no . . . .
C21 Ti1 C1 Si1 30.2(5) no . . . .
C21 Ti1 C1 C2 -144.56(19) no . . . .
C1 Ti1 C22 C21 167.0(2) no . . . .
C1 Ti1 C22 C23 52.98(19) no . . . .
C22 Ti1 C1 Si1 21.4(5) no . . . .
C22 Ti1 C1 C2 -153.4(2) no . . . .
C1 Ti1 C23 C19 119.3(2) no . . . .
C1 Ti1 C23 C22 -123.7(2) no . . . .
C23 Ti1 C1 Si1 48.8(4) no . . . .
C23 Ti1 C1 C2 -126.0(2) no . . . .
C2 Ti1 C14 C15 -138.9(2) no . . . .
C2 Ti1 C14 C18 105.39(19) no . . . .
C14 Ti1 C2 C1 -105.7(2) no . . . .
C14 Ti1 C2 C3 70.5(2) no . . . .
C2 Ti1 C15 C14 42.2(2) no . . . .
C2 Ti1 C15 C16 157.63(17) no . . . .
C15 Ti1 C2 C1 -128.0(2) no . . . .
C15 Ti1 C2 C3 48.1(2) no . . . .
C2 Ti1 C16 C15 -31.7(3) no . . . .
C2 Ti1 C16 C17 84.6(3) no . . . .
C16 Ti1 C2 C1 -110.4(2) no . . . .
C16 Ti1 C2 C3 65.8(3) no . . . .
C2 Ti1 C17 C16 -123.15(18) no . . . .
C2 Ti1 C17 C18 -7.6(2) no . . . .
C17 Ti1 C2 C1 -68.5(2) no . . . .
C17 Ti1 C2 C3 107.6(2) no . . . .
C2 Ti1 C18 C14 -71.70(18) no . . . .
C2 Ti1 C18 C17 173.69(17) no . . . .
C18 Ti1 C2 C1 -72.8(2) no . . . .
C18 Ti1 C2 C3 103.3(2) no . . . .
C2 Ti1 C19 C20 155.69(18) no . . . .
C2 Ti1 C19 C23 -89.40(19) no . . . .
C19 Ti1 C2 C1 84.6(2) no . . . .
C19 Ti1 C2 C3 -99.2(2) no . . . .
C2 Ti1 C20 C19 -30.2(2) no . . . .
C2 Ti1 C20 C21 -144.27(16) no . . . .
C20 Ti1 C2 C1 101.1(2) no . . . .
C20 Ti1 C2 C3 -82.8(2) no . . . .
C2 Ti1 C21 C20 64.4(3) no . . . .
C2 Ti1 C21 C22 -52.6(4) no . . . .
C21 Ti1 C2 C1 63.1(4) no . . . .
C21 Ti1 C2 C3 -120.8(3) no . . . .
C2 Ti1 C22 C21 150.36(19) no . . . .
C2 Ti1 C22 C23 36.3(2) no . . . .
C22 Ti1 C2 C1 31.9(3) no . . . .
C22 Ti1 C2 C3 -151.96(19) no . . . .
C2 Ti1 C23 C19 93.23(19) no . . . .
C2 Ti1 C23 C22 -149.80(18) no . . . .
C23 Ti1 C2 C1 51.0(2) no . . . .
C23 Ti1 C2 C3 -132.8(2) no . . . .
C14 Ti1 C15 C14 0.0(2) no . . . .
C14 Ti1 C15 C16 115.4(4) no . . . .
C15 Ti1 C14 C15 0.0(2) no . . . .
C15 Ti1 C14 C18 -115.7(4) no . . . .
C14 Ti1 C16 C15 -37.36(18) no . . . .
C14 Ti1 C16 C17 79.0(2) no . . . .
C16 Ti1 C14 C15 37.10(19) no . . . .
C16 Ti1 C14 C18 -78.6(2) no . . . .
C14 Ti1 C17 C16 -77.6(2) no . . . .
C14 Ti1 C17 C18 37.89(16) no . . . .
C17 Ti1 C14 C15 78.0(2) no . . . .
C17 Ti1 C14 C18 -37.72(17) no . . . .
C14 Ti1 C18 C14 0.00(19) no . . . .
C14 Ti1 C18 C17 -114.6(3) no . . . .
C18 Ti1 C14 C15 115.7(4) no . . . .
C18 Ti1 C14 C18 0.00(18) no . . . .
C14 Ti1 C20 C19 -159.9(2) no . . . .
C14 Ti1 C20 C21 86.1(3) no . . . .
C20 Ti1 C14 C15 1.5(4) no . . . .
C20 Ti1 C14 C18 -114.2(3) no . . . .
C14 Ti1 C21 C20 -130.32(19) no . . . .
C14 Ti1 C21 C22 112.7(2) no . . . .
C21 Ti1 C14 C15 48.9(3) no . . . .
C21 Ti1 C14 C18 -66.8(2) no . . . .
C14 Ti1 C22 C21 -99.9(2) no . . . .
C14 Ti1 C22 C23 146.03(18) no . . . .
C22 Ti1 C14 C15 95.2(2) no . . . .
C22 Ti1 C14 C18 -20.5(3) no . . . .
C14 Ti1 C23 C19 166.9(3) no . . . .
C14 Ti1 C23 C22 -76.1(4) no . . . .
C23 Ti1 C14 C15 144.6(3) no . . . .
C23 Ti1 C14 C18 28.9(5) no . . . .
C15 Ti1 C16 C15 0.00(19) no . . . .
C15 Ti1 C16 C17 116.3(3) no . . . .
C16 Ti1 C15 C14 -115.4(4) no . . . .
C16 Ti1 C15 C16 0.0(2) no . . . .
C15 Ti1 C17 C16 -36.68(17) no . . . .
C15 Ti1 C17 C18 78.9(2) no . . . .
C17 Ti1 C15 C14 -78.6(2) no . . . .
C17 Ti1 C15 C16 36.79(17) no . . . .
C15 Ti1 C18 C14 36.97(17) no . . . .
C15 Ti1 C18 C17 -77.6(2) no . . . .
C18 Ti1 C15 C14 -37.41(19) no . . . .
C18 Ti1 C15 C16 78.0(2) no . . . .
C15 Ti1 C19 C20 32.7(4) no . . . .
C15 Ti1 C19 C23 147.6(2) no . . . .
C19 Ti1 C15 C14 162.0(2) no . . . .
C19 Ti1 C15 C16 -82.5(3) no . . . .
C15 Ti1 C20 C19 -158.99(18) no . . . .
C15 Ti1 C20 C21 87.0(2) no . . . .
C20 Ti1 C15 C14 -179.08(19) no . . . .
C20 Ti1 C15 C16 -63.7(2) no . . . .
C15 Ti1 C21 C20 -104.46(19) no . . . .
C15 Ti1 C21 C22 138.5(2) no . . . .
C21 Ti1 C15 C14 -143.9(2) no . . . .
C21 Ti1 C15 C16 -28.4(2) no . . . .
C15 Ti1 C22 C21 -54.7(3) no . . . .
C15 Ti1 C22 C23 -168.74(15) no . . . .
C22 Ti1 C15 C14 -115.9(2) no . . . .
C22 Ti1 C15 C16 -0.5(3) no . . . .
C16 Ti1 C17 C16 0.0(2) no . . . .
C16 Ti1 C17 C18 115.5(3) no . . . .
C17 Ti1 C16 C15 -116.3(3) no . . . .
C17 Ti1 C16 C17 0.0(2) no . . . .
C16 Ti1 C18 C14 77.59(19) no . . . .
C16 Ti1 C18 C17 -37.02(17) no . . . .
C18 Ti1 C16 C15 -78.9(2) no . . . .
C18 Ti1 C16 C17 37.44(18) no . . . .
C16 Ti1 C19 C20 -11.1(3) no . . . .
C16 Ti1 C19 C23 103.8(2) no . . . .
C19 Ti1 C16 C15 129.22(19) no . . . .
C19 Ti1 C16 C17 -114.5(2) no . . . .
C16 Ti1 C20 C19 171.17(19) no . . . .
C16 Ti1 C20 C21 57.12(19) no . . . .
C20 Ti1 C16 C15 123.00(19) no . . . .
C20 Ti1 C16 C17 -120.68(19) no . . . .
C16 Ti1 C21 C20 -120.24(19) no . . . .
C16 Ti1 C21 C22 122.7(2) no . . . .
C21 Ti1 C16 C15 151.8(2) no . . . .
C21 Ti1 C16 C17 -91.9(2) no . . . .
C16 Ti1 C22 C21 -55.0(2) no . . . .
C16 Ti1 C22 C23 -169.01(18) no . . . .
C22 Ti1 C16 C15 179.62(19) no . . . .
C22 Ti1 C16 C17 -64.1(2) no . . . .
C16 Ti1 C23 C19 -103.1(2) no . . . .
C16 Ti1 C23 C22 13.9(3) no . . . .
C23 Ti1 C16 C15 171.97(16) no . . . .
C23 Ti1 C16 C17 -71.7(2) no . . . .
C17 Ti1 C18 C14 114.6(3) no . . . .
C17 Ti1 C18 C17 0.00(18) no . . . .
C18 Ti1 C17 C16 -115.5(3) no . . . .
C18 Ti1 C17 C18 0.00(17) no . . . .
C17 Ti1 C19 C20 -55.3(3) no . . . .
C17 Ti1 C19 C23 59.6(3) no . . . .
C19 Ti1 C17 C16 95.1(2) no . . . .
C19 Ti1 C17 C18 -149.33(16) no . . . .
C17 Ti1 C20 C19 140.65(18) no . . . .
C17 Ti1 C20 C21 26.6(2) no . . . .
C20 Ti1 C17 C16 65.8(2) no . . . .
C20 Ti1 C17 C18 -178.64(15) no . . . .
C17 Ti1 C21 C20 -154.63(18) no . . . .
C17 Ti1 C21 C22 88.3(2) no . . . .
C21 Ti1 C17 C16 80.50(18) no . . . .
C21 Ti1 C17 C18 -163.97(19) no . . . .
C17 Ti1 C22 C21 -85.4(2) no . . . .
C17 Ti1 C22 C23 160.53(19) no . . . .
C22 Ti1 C17 C16 114.61(19) no . . . .
C22 Ti1 C17 C18 -129.86(18) no . . . .
C17 Ti1 C23 C19 -137.68(18) no . . . .
C17 Ti1 C23 C22 -20.7(2) no . . . .
C23 Ti1 C17 C16 126.03(17) no . . . .
C23 Ti1 C17 C18 -118.44(17) no . . . .
C18 Ti1 C19 C20 -102.2(4) no . . . .
C18 Ti1 C19 C23 12.7(5) no . . . .
C19 Ti1 C18 C14 -174.8(3) no . . . .
C19 Ti1 C18 C17 70.6(4) no . . . .
C18 Ti1 C20 C19 139.4(2) no . . . .
C18 Ti1 C20 C21 25.3(3) no . . . .
C20 Ti1 C18 C14 116.8(2) no . . . .
C20 Ti1 C18 C17 2.2(3) no . . . .
C18 Ti1 C21 C20 -164.25(15) no . . . .
C18 Ti1 C21 C22 78.7(2) no . . . .
C21 Ti1 C18 C14 131.65(17) no . . . .
C21 Ti1 C18 C17 17.0(2) no . . . .
C18 Ti1 C22 C21 -111.6(2) no . . . .
C18 Ti1 C22 C23 134.39(17) no . . . .
C22 Ti1 C18 C14 165.35(17) no . . . .
C22 Ti1 C18 C17 50.74(19) no . . . .
C18 Ti1 C23 C19 -174.04(16) no . . . .
C18 Ti1 C23 C22 -57.1(2) no . . . .
C23 Ti1 C18 C14 -166.35(15) no . . . .
C23 Ti1 C18 C17 79.0(2) no . . . .
C19 Ti1 C20 C19 0.00(19) no . . . .
C19 Ti1 C20 C21 -114.1(3) no . . . .
C20 Ti1 C19 C20 0.00(19) no . . . .
C20 Ti1 C19 C23 114.9(3) no . . . .
C19 Ti1 C21 C20 38.16(16) no . . . .
C19 Ti1 C21 C22 -78.9(2) no . . . .
C21 Ti1 C19 C20 -37.87(16) no . . . .
C21 Ti1 C19 C23 77.0(2) no . . . .
C19 Ti1 C22 C21 77.7(2) no . . . .
C19 Ti1 C22 C23 -36.37(16) no . . . .
C22 Ti1 C19 C20 -78.6(2) no . . . .
C22 Ti1 C19 C23 36.29(17) no . . . .
C19 Ti1 C23 C19 0.0(2) no . . . .
C19 Ti1 C23 C22 117.0(3) no . . . .
C23 Ti1 C19 C20 -114.9(4) no . . . .
C23 Ti1 C19 C23 0.00(19) no . . . .
C20 Ti1 C21 C20 0.00(18) no . . . .
C20 Ti1 C21 C22 -117.0(3) no . . . .
C21 Ti1 C20 C19 114.1(3) no . . . .
C21 Ti1 C20 C21 0.00(17) no . . . .
C20 Ti1 C22 C21 36.48(19) no . . . .
C20 Ti1 C22 C23 -77.6(2) no . . . .
C22 Ti1 C20 C19 77.8(2) no . . . .
C22 Ti1 C20 C21 -36.23(18) no . . . .
C20 Ti1 C23 C19 -37.79(18) no . . . .
C20 Ti1 C23 C22 79.2(2) no . . . .
C23 Ti1 C20 C19 37.25(18) no . . . .
C23 Ti1 C20 C21 -76.8(2) no . . . .
C21 Ti1 C22 C21 0.0(2) no . . . .
C21 Ti1 C22 C23 -114.0(4) no . . . .
C22 Ti1 C21 C20 117.0(4) no . . . .
C22 Ti1 C21 C22 0.0(2) no . . . .
C21 Ti1 C23 C19 -79.0(2) no . . . .
C21 Ti1 C23 C22 37.93(17) no . . . .
C23 Ti1 C21 C20 79.2(2) no . . . .
C23 Ti1 C21 C22 -37.86(19) no . . . .
C22 Ti1 C23 C19 -117.0(3) no . . . .
C22 Ti1 C23 C22 0.00(17) no . . . .
C23 Ti1 C22 C21 114.0(3) no . . . .
C23 Ti1 C22 C23 0.00(18) no . . . .
Ti1 S1 C3 N1 133.7(4) no . . . .
Ti1 S1 C3 C2 -34.5(3) no . . . .
C4 Si1 C1 Ti1 -2.7(5) no . . . .
C4 Si1 C1 C2 169.8(4) no . . . .
C5 Si1 C1 Ti1 113.7(5) no . . . .
C5 Si1 C1 C2 -73.8(5) no . . . .
C1 Si1 C6 C7 -173.3(2) no . . . .
C1 Si1 C6 C8 -53.9(3) no . . . .
C1 Si1 C6 C9 67.0(3) no . . . .
C6 Si1 C1 Ti1 -127.4(4) no . . . .
C6 Si1 C1 C2 45.1(5) no . . . .
C4 Si1 C6 C7 60.6(3) no . . . .
C4 Si1 C6 C8 -180.0(2) no . . . .
C4 Si1 C6 C9 -59.1(3) no . . . .
C5 Si1 C6 C7 -58.3(3) no . . . .
C5 Si1 C6 C8 61.1(3) no . . . .
C5 Si1 C6 C9 -178.0(2) no . . . .
C3 N1 C10 C11 -99.7(5) no . . . .
C10 N1 C3 S1 -174.6(4) no . . . .
C10 N1 C3 C2 -7.3(7) no . . . .
C3 N1 C12 C13 86.5(5) no . . . .
C12 N1 C3 S1 3.0(7) no . . . .
C12 N1 C3 C2 170.3(4) no . . . .
C10 N1 C12 C13 -95.9(5) no . . . .
C12 N1 C10 C11 82.6(5) no . . . .
Ti1 C1 C2 Ti1 -0.00(2) no . . . .
Si1 C1 C2 Ti1 -175.9(5) no . . . .
Ti1 C2 C3 S1 38.0(3) no . . . .
Ti1 C2 C3 N1 -130.6(4) no . . . .
Ti1 C14 C15 Ti1 0.00(2) no . . . .
Ti1 C14 C15 C16 -65.3(3) no . . . .
Ti1 C14 C18 Ti1 0.000(17) no . . . .
Ti1 C14 C18 C17 65.8(3) no . . . .
C15 C14 C18 Ti1 -65.2(4) no . . . .
C15 C14 C18 C17 0.6(6) no . . . .
C18 C14 C15 Ti1 64.6(4) no . . . .
C18 C14 C15 C16 -0.7(6) no . . . .
Ti1 C15 C16 Ti1 0.000(16) no . . . .
Ti1 C15 C16 C17 -64.5(3) no . . . .
C14 C15 C16 Ti1 65.0(4) no . . . .
C14 C15 C16 C17 0.6(6) no . . . .
Ti1 C16 C17 Ti1 0.000(17) no . . . .
Ti1 C16 C17 C18 -65.1(3) no . . . .
C15 C16 C17 Ti1 64.8(4) no . . . .
C15 C16 C17 C18 -0.2(6) no . . . .
Ti1 C17 C18 Ti1 0.000(16) no . . . .
Ti1 C17 C18 C14 -65.9(3) no . . . .
C16 C17 C18 Ti1 65.7(4) no . . . .
C16 C17 C18 C14 -0.2(6) no . . . .
Ti1 C19 C20 Ti1 0.00(2) no . . . .
Ti1 C19 C20 C21 66.9(2) no . . . .
Ti1 C19 C23 Ti1 0.000(18) no . . . .
Ti1 C19 C23 C22 -63.8(2) no . . . .
C20 C19 C23 Ti1 65.6(3) no . . . .
C20 C19 C23 C22 1.8(4) no . . . .
C23 C19 C20 Ti1 -66.4(3) no . . . .
C23 C19 C20 C21 0.5(4) no . . . .
Ti1 C20 C21 Ti1 0.000(16) no . . . .
Ti1 C20 C21 C22 63.6(2) no . . . .
C19 C20 C21 Ti1 -66.2(3) no . . . .
C19 C20 C21 C22 -2.5(4) no . . . .
Ti1 C21 C22 Ti1 0.00(2) no . . . .
Ti1 C21 C22 C23 67.0(2) no . . . .
C20 C21 C22 Ti1 -63.4(3) no . . . .
C20 C21 C22 C23 3.6(4) no . . . .
Ti1 C22 C23 Ti1 0.000(15) no . . . .
Ti1 C22 C23 C19 63.7(2) no . . . .
C21 C22 C23 Ti1 -67.0(3) no . . . .
C21 C22 C23 C19 -3.3(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C12 3.113(5) no . .
N1 C1 3.587(5) no . .
N1 C14 3.234(7) no . .
C1 C8 3.415(7) no . .
C1 C9 3.566(7) no . .
C2 C8 3.524(6) no . .
C2 C10 2.833(6) no . .
C3 C11 3.358(7) no . .
C3 C13 3.278(7) no . .
C3 C14 2.966(8) no . .
C3 C15 3.407(7) no . .
C4 C7 3.462(7) no . .
C4 C9 3.479(9) no . .
C4 C23 3.529(6) no . .
C5 C7 3.440(7) no . .
C5 C8 3.494(8) no . .
C10 C13 3.392(7) no . .
C11 C12 3.243(7) no . .
C11 C13 3.509(7) no . .
S1 H12A 2.7073 no . .
S1 H13B 3.1694 no . .
S1 H14 3.5720 no . .
S1 H15 3.0639 no . .
S1 H19 2.9515 no . .
S1 H20 3.1521 no . .
Si1 H7A 2.9140 no . .
Si1 H7B 2.9293 no . .
Si1 H8A 2.9636 no . .
Si1 H8B 2.9303 no . .
Si1 H9A 2.9611 no . .
Si1 H9C 2.9568 no . .
Si1 H23 3.0098 no . .
N1 H11A 2.7056 no . .
N1 H11B 3.2879 no . .
N1 H11C 2.6136 no . .
N1 H13A 2.6419 no . .
N1 H13B 2.7250 no . .
N1 H13C 3.2993 no . .
N1 H14 2.5649 no . .
C1 H4A 3.1616 no . .
C1 H4B 3.3912 no . .
C1 H5A 3.1112 no . .
C1 H5B 3.0395 no . .
C1 H8A 2.9836 no . .
C1 H9A 3.1442 no . .
C1 H10B 3.0146 no . .
C1 H14 3.3883 no . .
C1 H18 2.8908 no . .
C1 H19 3.5660 no . .
C1 H23 2.6484 no . .
C2 H5A 3.5549 no . .
C2 H8A 2.8097 no . .
C2 H9A 3.5381 no . .
C2 H10B 2.3877 no . .
C2 H11C 3.3621 no . .
C2 H14 2.8745 no . .
C2 H18 3.4013 no . .
C2 H19 3.4610 no . .
C2 H23 3.4550 no . .
C3 H8A 3.5349 no . .
C3 H10A 3.1840 no . .
C3 H10B 2.5270 no . .
C3 H11C 3.1660 no . .
C3 H12A 2.5824 no . .
C3 H12B 3.2268 no . .
C3 H13A 3.5722 no . .
C3 H13B 3.1162 no . .
C3 H14 2.6720 no . .
C3 H15 3.4859 no . .
C4 H5B 3.2025 no . .
C4 H5C 3.1312 no . .
C4 H7B 3.0117 no . .
C4 H9C 3.0309 no . .
C4 H22 3.4054 no . .
C4 H23 2.8687 no . .
C5 H4A 3.2501 no . .
C5 H4C 3.0866 no . .
C5 H7A 2.9702 no . .
C5 H8B 3.0297 no . .
C5 H10B 3.4249 no . .
C5 H18 3.5008 no . .
C6 H4B 3.1683 no . .
C6 H4C 3.3369 no . .
C6 H5A 3.2148 no . .
C6 H5C 3.2945 no . .
C7 H4C 3.2544 no . .
C7 H5C 3.1783 no . .
C7 H8A 3.3318 no . .
C7 H8B 2.6770 no . .
C7 H8C 2.6531 no . .
C7 H9A 3.3332 no . .
C7 H9B 2.6655 no . .
C7 H9C 2.6672 no . .
C8 H5A 3.1541 no . .
C8 H7A 2.6735 no . .
C8 H7B 3.3322 no . .
C8 H7C 2.6556 no . .
C8 H9A 2.6852 no . .
C8 H9B 2.6667 no . .
C8 H9C 3.3399 no . .
C8 H11C 3.3229 no . .
C9 H4B 3.0977 no . .
C9 H7A 3.3341 no . .
C9 H7B 2.6647 no . .
C9 H7C 2.6657 no . .
C9 H8A 2.6737 no . .
C9 H8B 3.3405 no . .
C9 H8C 2.6767 no . .
C9 H23 3.0233 no . .
C10 H12A 3.2571 no . .
C10 H12B 2.5478 no . .
C10 H13A 3.1735 no . .
C10 H14 2.8331 no . .
C11 H8A 3.5805 no . .
C11 H12B 3.2964 no . .
C11 H13A 2.8963 no . .
C12 H10A 2.6119 no . .
C12 H10B 3.2990 no . .
C12 H11A 3.0370 no . .
C12 H11C 3.5379 no . .
C12 H14 3.2513 no . .
C13 H11A 3.0187 no . .
C13 H11C 3.5984 no . .
C14 H10B 3.3517 no . .
C14 H16 3.1726 no . .
C14 H17 3.1830 no . .
C15 H12A 3.5623 no . .
C15 H17 3.1759 no . .
C15 H18 3.1890 no . .
C16 H14 3.1728 no . .
C16 H18 3.1792 no . .
C16 H21 2.7952 no . .
C17 H14 3.1823 no . .
C17 H15 3.1764 no . .
C17 H21 3.0308 no . .
C17 H22 3.0197 no . .
C18 H15 3.1892 no . .
C18 H16 3.1781 no . .
C19 H9A 3.5871 no . .
C19 H21 3.1835 no . .
C19 H22 3.1862 no . .
C20 H16 3.4346 no . .
C20 H22 3.1946 no . .
C20 H23 3.1850 no . .
C21 H16 2.8511 no . .
C21 H17 3.0444 no . .
C21 H19 3.1848 no . .
C21 H23 3.1703 no . .
C22 H4A 3.3585 no . .
C22 H4B 3.5106 no . .
C22 H17 2.9061 no . .
C22 H19 3.1858 no . .
C22 H20 3.1946 no . .
C23 H4A 3.4642 no . .
C23 H4B 3.0982 no . .
C23 H9A 3.2488 no . .
C23 H20 3.1866 no . .
C23 H21 3.1700 no . .
H4A H5B 3.1304 no . .
H4A H5C 3.4674 no . .
H4A H18 3.5123 no . .
H4A H22 2.8035 no . .
H4A H23 3.0354 no . .
H4B H7B 3.0679 no . .
H4B H9A 3.3373 no . .
H4B H9C 2.4531 no . .
H4B H22 3.2219 no . .
H4B H23 2.3335 no . .
H4C H5B 3.3377 no . .
H4C H5C 2.8844 no . .
H4C H7A 3.3957 no . .
H4C H7B 2.6500 no . .
H4C H9C 3.3810 no . .
H5A H7A 3.0971 no . .
H5A H8A 3.4126 no . .
H5A H8B 2.4955 no . .
H5A H10B 2.7741 no . .
H5B H10B 3.4578 no . .
H5B H18 2.7445 no . .
H5C H7A 2.5463 no . .
H5C H7B 3.3463 no . .
H5C H8B 3.3280 no . .
H7A H8A 3.5726 no . .
H7A H8B 2.4974 no . .
H7A H8C 2.9427 no . .
H7A H9B 3.5622 no . .
H7A H9C 3.5629 no . .
H7B H8B 3.5742 no . .
H7B H8C 3.5476 no . .
H7B H9A 3.5608 no . .
H7B H9B 2.9458 no . .
H7B H9C 2.4760 no . .
H7C H8A 3.5477 no . .
H7C H8B 2.9517 no . .
H7C H8C 2.4525 no . .
H7C H9A 3.5609 no . .
H7C H9B 2.4754 no . .
H7C H9C 2.9500 no . .
H8A H9A 2.4968 no . .
H8A H9B 2.9426 no . .
H8A H9C 3.5731 no . .
H8A H10B 3.4932 no . .
H8A H11C 2.7672 no . .
H8B H9A 3.5771 no . .
H8B H9B 3.5647 no . .
H8B H10B 3.5318 no . .
H8B H11B 3.4451 no . .
H8B H11C 3.0409 no . .
H8C H9A 2.9745 no . .
H8C H9B 2.4802 no . .
H8C H9C 3.5664 no . .
H9A H19 3.2496 no . .
H9A H23 2.5296 no . .
H9C H23 2.7644 no . .
H10A H11A 2.2907 no . .
H10A H11B 2.3492 no . .
H10A H11C 2.8224 no . .
H10A H12A 3.3286 no . .
H10A H12B 2.2681 no . .
H10A H13A 3.4579 no . .
H10A H14 2.7880 no . .
H10B H11A 2.8210 no . .
H10B H11B 2.2771 no . .
H10B H11C 2.3640 no . .
H10B H12B 3.3975 no . .
H10B H14 2.6250 no . .
H11A H12B 2.9771 no . .
H11A H13A 2.2644 no . .
H11C H13A 2.9857 no . .
H12A H13A 2.8434 no . .
H12A H13B 2.3189 no . .
H12A H13C 2.3703 no . .
H12A H14 3.1588 no . .
H12A H15 3.0137 no . .
H12B H13A 2.3861 no . .
H12B H13B 2.8419 no . .
H12B H13C 2.3042 no . .
H12B H14 3.3190 no . .
H14 H15 2.5162 no . .
H14 H18 2.5297 no . .
H15 H16 2.5055 no . .
H16 H17 2.5041 no . .
H16 H20 3.5070 no . .
H16 H21 2.4147 no . .
H17 H18 2.5210 no . .
H17 H21 2.8813 no . .
H17 H22 2.5794 no . .
H19 H20 2.5321 no . .
H19 H23 2.5105 no . .
H20 H21 2.5246 no . .
H21 H22 2.5157 no . .
H22 H23 2.5114 no . .
S1 H4A 2.9286 no . 4_554
S1 H15 3.0984 no . 3_656
S1 H17 3.0062 no . 4_554
S1 H22 3.3643 no . 4_554
C3 H4A 3.2572 no . 4_554
C4 H13B 3.4938 no . 4_555
C5 H7A 3.5083 no . 3_757
C5 H8B 3.3022 no . 3_757
C5 H9A 3.3473 no . 4_555
C5 H19 3.3054 no . 4_555
C7 H4B 3.5718 no . 3_767
C7 H5A 3.2660 no . 3_757
C7 H11B 3.2137 no . 3_757
C8 H5A 3.5968 no . 3_757
C8 H5C 3.3013 no . 3_757
C8 H9B 3.1593 no . 2_746
C9 H5C 3.2662 no . 4_554
C9 H8C 3.2924 no . 2_756
C9 H11A 3.5932 no . 1_565
C9 H11B 3.5502 no . 1_565
C10 H23 3.4600 no . 1_545
C11 H8C 3.2838 no . 2_746
C11 H9B 3.5220 no . 2_746
C11 H9C 3.3336 no . 1_545
C11 H23 3.3529 no . 1_545
C12 H16 3.3334 no . 3_656
C13 H14 3.5998 no . 4_544
C13 H16 3.0165 no . 3_656
C13 H22 3.5400 no . 4_554
C14 H13C 3.1613 no . 4_545
C14 H16 3.2592 no . 2_646
C14 H17 3.3590 no . 2_646
C14 H21 2.8551 no . 2_646
C15 H12A 3.4161 no . 3_656
C15 H17 3.0011 no . 2_646
C15 H21 2.9814 no . 2_646
C15 H22 3.3817 no . 2_646
C16 H12A 3.3643 no . 3_656
C16 H13C 3.3751 no . 3_656
C16 H14 3.5937 no . 2_656
C16 H21 3.0431 no . 2_646
C16 H22 3.3438 no . 2_646
C17 H15 3.5589 no . 2_656
C17 H20 3.1882 no . 4_555
C17 H21 2.9759 no . 2_646
C18 H13C 3.1943 no . 4_545
C18 H19 3.2658 no . 4_555
C18 H20 3.0729 no . 4_555
C18 H21 2.8618 no . 2_646
C19 H5B 3.2511 no . 4_554
C19 H12B 2.8352 no . 1_565
C19 H13C 3.5847 no . 1_565
C19 H18 2.9833 no . 4_554
C20 H12B 2.9369 no . 1_565
C20 H18 3.1775 no . 4_554
C20 H20 3.3188 no . 3_666
C21 H12B 3.0922 no . 1_565
C21 H20 3.2677 no . 3_666
C22 H10A 3.0374 no . 1_565
C22 H12B 3.1503 no . 1_565
C22 H13B 3.4284 no . 4_555
C23 H10A 2.8383 no . 1_565
C23 H11A 3.3190 no . 1_565
C23 H12B 2.9484 no . 1_565
H4A S1 2.9286 no . 4_555
H4A C3 3.2572 no . 4_555
H4A H13B 2.9856 no . 4_555
H4A H19 3.4457 no . 4_555
H4B C7 3.5718 no . 3_767
H4B H7B 3.1237 no . 3_767
H4B H7C 3.1412 no . 3_767
H4B H10A 3.4387 no . 1_565
H4B H11B 3.2249 no . 1_565
H4B H13B 3.1788 no . 4_555
H4C H7B 3.3229 no . 3_767
H4C H7C 3.2622 no . 3_767
H4C H8A 3.0346 no . 4_555
H5A C7 3.2660 no . 3_757
H5A C8 3.5968 no . 3_757
H5A H7A 2.6399 no . 3_757
H5A H7C 3.0489 no . 3_757
H5A H8B 3.0475 no . 3_757
H5A H8C 3.3911 no . 3_757
H5A H13A 3.3271 no . 4_545
H5B C19 3.2511 no . 4_555
H5B H9A 3.1336 no . 4_555
H5B H11A 3.4344 no . 4_545
H5B H13A 2.9970 no . 4_545
H5B H13C 3.5123 no . 4_545
H5B H19 2.3744 no . 4_555
H5C C8 3.3013 no . 3_757
H5C C9 3.2662 no . 4_555
H5C H7A 3.5734 no . 3_757
H5C H8B 2.6703 no . 3_757
H5C H8C 3.0455 no . 3_757
H5C H9A 2.6786 no . 4_555
H5C H9B 2.9783 no . 4_555
H5C H19 3.5854 no . 4_555
H7A C5 3.5083 no . 3_757
H7A H5A 2.6399 no . 3_757
H7A H5C 3.5734 no . 3_757
H7A H8B 2.8148 no . 3_757
H7A H11B 2.7764 no . 3_757
H7B H4B 3.1237 no . 3_767
H7B H4C 3.3229 no . 3_767
H7B H7B 2.7101 no . 3_767
H7B H9C 2.9012 no . 3_767
H7B H11B 3.0140 no . 3_757
H7C H4B 3.1412 no . 3_767
H7C H4C 3.2622 no . 3_767
H7C H5A 3.0489 no . 3_757
H7C H11A 3.3560 no . 2_756
H7C H11B 3.3375 no . 3_757
H7C H11C 3.0604 no . 2_756
H7C H13A 3.3084 no . 2_756
H8A H4C 3.0346 no . 4_554
H8A H9B 3.0888 no . 2_746
H8B C5 3.3022 no . 3_757
H8B H5A 3.0475 no . 3_757
H8B H5C 2.6703 no . 3_757
H8B H7A 2.8148 no . 3_757
H8B H9B 3.0931 no . 2_746
H8C C9 3.2924 no . 2_746
H8C C11 3.2838 no . 2_756
H8C H5A 3.3911 no . 3_757
H8C H5C 3.0455 no . 3_757
H8C H9A 3.4531 no . 2_746
H8C H9B 2.7695 no . 2_746
H8C H9C 3.1471 no . 2_746
H8C H11A 2.9895 no . 2_756
H8C H11B 3.1806 no . 2_756
H8C H11C 3.1281 no . 2_756
H9A C5 3.3473 no . 4_554
H9A H5B 3.1336 no . 4_554
H9A H5C 2.6786 no . 4_554
H9A H8C 3.4531 no . 2_756
H9A H11A 3.3069 no . 1_565
H9B C8 3.1593 no . 2_756
H9B C11 3.5220 no . 2_756
H9B H5C 2.9783 no . 4_554
H9B H8A 3.0888 no . 2_756
H9B H8B 3.0931 no . 2_756
H9B H8C 2.7695 no . 2_756
H9B H11B 3.5492 no . 2_756
H9B H11C 2.7631 no . 2_756
H9C C11 3.3336 no . 1_565
H9C H7B 2.9012 no . 3_767
H9C H8C 3.1471 no . 2_756
H9C H11A 3.0737 no . 1_565
H9C H11B 2.7034 no . 1_565
H10A C22 3.0374 no . 1_545
H10A C23 2.8383 no . 1_545
H10A H4B 3.4387 no . 1_545
H10A H13B 3.1369 no . 4_545
H10A H13C 3.4242 no . 4_545
H10A H22 3.1289 no . 1_545
H10A H23 2.7259 no . 1_545
H10B H13A 3.4756 no . 4_545
H10B H13B 3.5890 no . 4_545
H10B H13C 3.3782 no . 4_545
H11A C9 3.5932 no . 1_545
H11A C23 3.3190 no . 1_545
H11A H5B 3.4344 no . 4_544
H11A H7C 3.3560 no . 2_746
H11A H8C 2.9895 no . 2_746
H11A H9A 3.3069 no . 1_545
H11A H9C 3.0737 no . 1_545
H11A H19 3.5997 no . 1_545
H11A H23 2.8937 no . 1_545
H11B C7 3.2137 no . 3_757
H11B C9 3.5502 no . 1_545
H11B H4B 3.2249 no . 1_545
H11B H7A 2.7764 no . 3_757
H11B H7B 3.0140 no . 3_757
H11B H7C 3.3375 no . 3_757
H11B H8C 3.1806 no . 2_746
H11B H9B 3.5492 no . 2_746
H11B H9C 2.7034 no . 1_545
H11B H23 3.2697 no . 1_545
H11C H7C 3.0604 no . 2_746
H11C H8C 3.1281 no . 2_746
H11C H9B 2.7631 no . 2_746
H12A C15 3.4161 no . 3_656
H12A C16 3.3643 no . 3_656
H12A H15 2.9032 no . 3_656
H12A H16 2.7882 no . 3_656
H12B C19 2.8352 no . 1_545
H12B C20 2.9369 no . 1_545
H12B C21 3.0922 no . 1_545
H12B C22 3.1503 no . 1_545
H12B C23 2.9484 no . 1_545
H12B H19 3.2389 no . 1_545
H12B H20 3.4033 no . 1_545
H12B H23 3.3965 no . 1_545
H13A H5A 3.3271 no . 4_544
H13A H5B 2.9970 no . 4_544
H13A H7C 3.3084 no . 2_746
H13A H10B 3.4756 no . 4_544
H13A H19 3.4081 no . 1_545
H13B C4 3.4938 no . 4_554
H13B C22 3.4284 no . 4_554
H13B H4A 2.9856 no . 4_554
H13B H4B 3.1788 no . 4_554
H13B H10A 3.1369 no . 4_544
H13B H10B 3.5890 no . 4_544
H13B H16 2.9863 no . 3_656
H13B H22 2.6378 no . 4_554
H13C C14 3.1613 no . 4_544
H13C C16 3.3751 no . 3_656
H13C C18 3.1943 no . 4_544
H13C C19 3.5847 no . 1_545
H13C H5B 3.5123 no . 4_544
H13C H10A 3.4242 no . 4_544
H13C H10B 3.3782 no . 4_544
H13C H14 2.7469 no . 4_544
H13C H16 2.4493 no . 3_656
H13C H18 2.8226 no . 4_544
H13C H19 3.3969 no . 1_545
H13C H21 3.4869 no . 3_656
H14 C13 3.5998 no . 4_545
H14 C16 3.5937 no . 2_646
H14 H13C 2.7469 no . 4_545
H14 H16 2.9649 no . 2_646
H14 H17 3.3354 no . 2_646
H14 H21 3.2979 no . 2_646
H15 S1 3.0984 no . 3_656
H15 C17 3.5589 no . 2_646
H15 H12A 2.9032 no . 3_656
H15 H15 3.0793 no . 3_656
H15 H17 2.6605 no . 2_646
H15 H21 3.5003 no . 2_646
H15 H22 3.3528 no . 2_646
H16 C12 3.3334 no . 3_656
H16 C13 3.0165 no . 3_656
H16 C14 3.2592 no . 2_656
H16 H12A 2.7882 no . 3_656
H16 H13B 2.9863 no . 3_656
H16 H13C 2.4493 no . 3_656
H16 H14 2.9649 no . 2_656
H16 H21 3.5891 no . 2_646
H16 H22 3.2742 no . 2_646
H17 S1 3.0062 no . 4_555
H17 C14 3.3590 no . 2_656
H17 C15 3.0011 no . 2_656
H17 H14 3.3354 no . 2_656
H17 H15 2.6605 no . 2_656
H17 H20 3.0221 no . 4_555
H17 H21 3.4884 no . 2_646
H18 C19 2.9833 no . 4_555
H18 C20 3.1775 no . 4_555
H18 H13C 2.8226 no . 4_545
H18 H19 2.3846 no . 4_555
H18 H20 2.8053 no . 4_555
H18 H21 3.3146 no . 2_646
H19 C5 3.3054 no . 4_554
H19 C18 3.2658 no . 4_554
H19 H4A 3.4457 no . 4_554
H19 H5B 2.3744 no . 4_554
H19 H5C 3.5854 no . 4_554
H19 H11A 3.5997 no . 1_565
H19 H12B 3.2389 no . 1_565
H19 H13A 3.4081 no . 1_565
H19 H13C 3.3969 no . 1_565
H19 H18 2.3846 no . 4_554
H20 C17 3.1882 no . 4_554
H20 C18 3.0729 no . 4_554
H20 C20 3.3188 no . 3_666
H20 C21 3.2677 no . 3_666
H20 H12B 3.4033 no . 1_565
H20 H17 3.0221 no . 4_554
H20 H18 2.8053 no . 4_554
H20 H20 2.9930 no . 3_666
H20 H21 2.8594 no . 3_666
H21 C14 2.8551 no . 2_656
H21 C15 2.9814 no . 2_656
H21 C16 3.0431 no . 2_656
H21 C17 2.9759 no . 2_656
H21 C18 2.8618 no . 2_656
H21 H13C 3.4869 no . 3_656
H21 H14 3.2979 no . 2_656
H21 H15 3.5003 no . 2_656
H21 H16 3.5891 no . 2_656
H21 H17 3.4884 no . 2_656
H21 H18 3.3146 no . 2_656
H21 H20 2.8594 no . 3_666
H22 S1 3.3643 no . 4_555
H22 C13 3.5400 no . 4_555
H22 C15 3.3817 no . 2_656
H22 C16 3.3438 no . 2_656
H22 H10A 3.1289 no . 1_565
H22 H13B 2.6378 no . 4_555
H22 H15 3.3528 no . 2_656
H22 H16 3.2742 no . 2_656
H23 C10 3.4600 no . 1_565
H23 C11 3.3529 no . 1_565
H23 H10A 2.7259 no . 1_565
H23 H11A 2.8937 no . 1_565
H23 H11B 3.2697 no . 1_565
H23 H12B 3.3965 no . 1_565
_chemical_name_systematic        
2,2-bis(eta-5-cyclopentadienyl)-3-trimethylsilyl-5-dimethylamino-1-thia-2-zirconacyclopenta-3,4-diene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_ns276_5b
_database_code_depnum_ccdc_archive 'CCDC 1023317'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'2,2-bis(η5-cyclopentadienyl)-3-tert-butyldimethylsilyl- 5-diethylamino-1-thia-2-zirconacyclopenta-3,4-diene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H35 N S Si Zr'
_chemical_formula_sum            'C23 H35 N S Si Zr'
_chemical_formula_weight         476.89

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   18.125(5)
_cell_length_b                   9.870(2)
_cell_length_c                   14.346(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.563(4)
_cell_angle_gamma                90
_cell_volume                     2402.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    153
_cell_measurement_reflns_used    6681
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 REQAB (Rigaku, 1998)
;
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            26600
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5501
_reflns_number_gt                4883
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0284P)²+1.8885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5501
_refine_ls_number_parameters     269
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.003
_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
Zr1 Zr 0.85891(2) 0.21835(2) 0.30562(2) 0.01640(6) Uani 1 1 d . . . . .
S1 S 0.84534(3) 0.10203(5) 0.46044(4) 0.02458(11) Uani 1 1 d . . . . .
Si1 Si 0.64239(3) 0.23452(6) 0.09762(4) 0.02324(12) Uani 1 1 d . . . . .
C1 C 0.73001(11) 0.1804(2) 0.20490(14) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.74313(11) 0.0928(2) 0.27524(15) 0.0225(4) Uani 1 1 d . . . . .
C3 C 0.78500(12) 0.0143(2) 0.35583(15) 0.0255(4) Uani 1 1 d D . . . .
C4 C 0.62606(18) 0.0928(3) 0.00536(19) 0.0522(7) Uani 1 1 d . . . . .
H4A H 0.6742 0.0782 -0.0097 0.078 Uiso 1 1 calc R U . . .
H4B H 0.5826 0.1164 -0.0559 0.078 Uiso 1 1 calc R U . . .
H4C H 0.6129 0.0097 0.0336 0.078 Uiso 1 1 calc R U . . .
C5 C 0.66176(14) 0.3909(3) 0.03696(19) 0.0423(6) Uani 1 1 d . . . . .
H5A H 0.6653 0.4689 0.0806 0.063 Uiso 1 1 calc R U . . .
H5B H 0.6186 0.4052 -0.0265 0.063 Uiso 1 1 calc R U . . .
H5C H 0.7115 0.3809 0.0249 0.063 Uiso 1 1 calc R U . . .
C6 C 0.55306(13) 0.2589(2) 0.13533(18) 0.0331(5) Uani 1 1 d . . . . .
C7 C 0.48019(14) 0.2850(3) 0.0416(2) 0.0519(8) Uani 1 1 d . . . . .
H7A H 0.4716 0.2073 -0.0035 0.078 Uiso 1 1 calc R U . . .
H7B H 0.4887 0.3667 0.0078 0.078 Uiso 1 1 calc R U . . .
H7C H 0.4338 0.2978 0.0607 0.078 Uiso 1 1 calc R U . . .
C8 C 0.56527(18) 0.3793(3) 0.2058(2) 0.0592(8) Uani 1 1 d . . . . .
H8A H 0.5180 0.3925 0.2230 0.089 Uiso 1 1 calc R U . . .
H8B H 0.5751 0.4611 0.1731 0.089 Uiso 1 1 calc R U . . .
H8C H 0.6106 0.3619 0.2665 0.089 Uiso 1 1 calc R U . . .
C9 C 0.53896(15) 0.1313(3) 0.1872(2) 0.0513(7) Uani 1 1 d . . . . .
H9A H 0.5835 0.1175 0.2495 0.077 Uiso 1 1 calc R U . . .
H9B H 0.5340 0.0528 0.1436 0.077 Uiso 1 1 calc R U . . .
H9C H 0.4904 0.1418 0.2019 0.077 Uiso 1 1 calc R U . . .
N1 N 0.7914(2) -0.1249(2) 0.3437(3) 0.0261(11) Uani 0.625(4) 1 d D . P A 1
C10 C 0.7410(2) -0.1935(4) 0.2540(3) 0.0338(9) Uani 0.625(4) 1 d D . P A 1
H10A H 0.7685 -0.2761 0.2443 0.041 Uiso 0.625(4) 1 calc R U P A 1
H10B H 0.7339 -0.1334 0.1963 0.041 Uiso 0.625(4) 1 calc R U P A 1
C11 C 0.6611(2) -0.2336(5) 0.2543(4) 0.0567(11) Uani 0.625(4) 1 d D . P A 1
H11A H 0.6670 -0.3025 0.3056 0.085 Uiso 0.625(4) 1 calc R U P A 1
H11B H 0.6297 -0.2705 0.1890 0.085 Uiso 0.625(4) 1 calc R U P A 1
H11C H 0.6346 -0.1539 0.2684 0.085 Uiso 0.625(4) 1 calc R U P A 1
C12 C 0.8371(8) -0.2155(12) 0.4232(6) 0.0371(18) Uani 0.625(4) 1 d D . P A 1
H12A H 0.8892 -0.1737 0.4582 0.044 Uiso 0.625(4) 1 calc R U P A 1
H12B H 0.8462 -0.3013 0.3932 0.044 Uiso 0.625(4) 1 calc R U P A 1
C13 C 0.7989(12) -0.247(3) 0.4981(10) 0.0647(18) Uani 0.625(4) 1 d D . P A 1
H13A H 0.7894 -0.1628 0.5281 0.097 Uiso 0.625(4) 1 calc R U P A 1
H13B H 0.8337 -0.3059 0.5502 0.097 Uiso 0.625(4) 1 calc R U P A 1
H13C H 0.7487 -0.2935 0.4650 0.097 Uiso 0.625(4) 1 calc R U P A 1
N1B N 0.7754(5) -0.1257(2) 0.3571(5) 0.0261(11) Uani 0.375(4) 1 d D . P A 2
C10B C 0.7089(4) -0.1844(7) 0.2777(4) 0.0338(9) Uani 0.375(4) 1 d D . P A 2
H10C H 0.6640 -0.1208 0.2616 0.041 Uiso 0.375(4) 1 calc R U P A 2
H10D H 0.6932 -0.2690 0.3027 0.041 Uiso 0.375(4) 1 calc R U P A 2
C11B C 0.7239(5) -0.2162(8) 0.1834(5) 0.0567(11) Uani 0.375(4) 1 d D . P A 2
H11D H 0.7315 -0.1317 0.1521 0.085 Uiso 0.375(4) 1 calc R U P A 2
H11E H 0.6786 -0.2653 0.1376 0.085 Uiso 0.375(4) 1 calc R U P A 2
H11F H 0.7712 -0.2725 0.1989 0.085 Uiso 0.375(4) 1 calc R U P A 2
C12B C 0.8340(12) -0.199(2) 0.4373(12) 0.0371(18) Uani 0.375(4) 1 d D . P A 2
H12C H 0.8797 -0.1393 0.4685 0.044 Uiso 0.375(4) 1 calc R U P A 2
H12D H 0.8526 -0.2776 0.4084 0.044 Uiso 0.375(4) 1 calc R U P A 2
C13B C 0.805(2) -0.250(5) 0.517(2) 0.0647(18) Uani 0.375(4) 1 d D . P A 2
H13D H 0.7954 -0.1735 0.5544 0.097 Uiso 0.375(4) 1 calc R U P A 2
H13E H 0.8446 -0.3103 0.5622 0.097 Uiso 0.375(4) 1 calc R U P A 2
H13F H 0.7557 -0.3008 0.4861 0.097 Uiso 0.375(4) 1 calc R U P A 2
C14 C 0.92474(13) 0.4491(2) 0.33852(16) 0.0278(4) Uani 1 1 d . . . . .
H14 H 0.9770 0.4583 0.3389 0.033 Uiso 1 1 calc R U . . .
C15 C 0.90343(13) 0.4186(2) 0.42147(15) 0.0278(4) Uani 1 1 d . . . . .
H15 H 0.9385 0.4009 0.4872 0.033 Uiso 1 1 calc R U . . .
C16 C 0.82044(13) 0.4190(2) 0.38923(17) 0.0283(5) Uani 1 1 d . . . . .
H16 H 0.7896 0.4025 0.4297 0.034 Uiso 1 1 calc R U . . .
C17 C 0.79134(13) 0.4478(2) 0.28715(17) 0.0311(5) Uani 1 1 d . . . . .
H17 H 0.7373 0.4553 0.2466 0.037 Uiso 1 1 calc R U . . .
C18 C 0.85560(14) 0.4637(2) 0.25511(16) 0.0303(5) Uani 1 1 d . . . . .
H18 H 0.8528 0.4812 0.1888 0.036 Uiso 1 1 calc R U . . .
C19 C 0.99312(13) 0.1762(3) 0.29334(18) 0.0357(5) Uani 1 1 d . . . . .
H19 H 1.0357 0.2332 0.3298 0.043 Uiso 1 1 calc R U . . .
C20 C 0.94137(15) 0.1993(3) 0.19689(18) 0.0377(6) Uani 1 1 d . . . . .
H20 H 0.9426 0.2749 0.1564 0.045 Uiso 1 1 calc R U . . .
C21 C 0.88707(14) 0.0921(3) 0.16938(17) 0.0373(6) Uani 1 1 d . . . . .
H21 H 0.8453 0.0818 0.1073 0.045 Uiso 1 1 calc R U . . .
C22 C 0.90621(14) 0.0022(2) 0.25128(19) 0.0357(5) Uani 1 1 d . . . . .
H22 H 0.8794 -0.0795 0.2542 0.043 Uiso 1 1 calc R U . . .
C23 C 0.97189(13) 0.0555(3) 0.32753(17) 0.0345(5) Uani 1 1 d . . . . .
H23 H 0.9974 0.0160 0.3912 0.041 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
Zr1 C1 2.3054(19) . ?
Zr1 C2 2.3423(19) . ?
Zr1 C21 2.517(2) . ?
Zr1 C20 2.518(2) . ?
Zr1 C22 2.522(2) . ?
Zr1 C18 2.522(2) . ?
Zr1 C15 2.525(2) . ?
Zr1 C19 2.534(2) . ?
Zr1 C23 2.535(2) . ?
Zr1 C16 2.536(2) . ?
Zr1 C14 2.537(2) . ?
Zr1 C17 2.544(2) . ?
S1 C3 1.745(2) . ?
Si1 C1 1.860(2) . ?
Si1 C5 1.865(2) . ?
Si1 C4 1.877(3) . ?
Si1 C6 1.894(2) . ?
C1 C2 1.286(3) . ?
C2 C3 1.377(3) . ?
C3 N1B 1.394(3) . ?
C3 N1 1.394(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.525(4) . ?
C6 C9 1.529(3) . ?
C6 C7 1.540(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N1 C10 1.457(3) . ?
N1 C12 1.457(3) . ?
C10 C11 1.503(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.503(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1B C10B 1.457(3) . ?
N1B C12B 1.457(3) . ?
C10B C11B 1.503(4) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.503(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C18 1.403(3) . ?
C14 C15 1.407(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C23 1.394(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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 Zr1 C2 32.12(7) . . ?
C1 Zr1 C21 82.55(7) . . ?
C2 Zr1 C21 90.37(8) . . ?
C1 Zr1 C20 106.92(8) . . ?
C2 Zr1 C20 122.22(8) . . ?
C21 Zr1 C20 32.38(9) . . ?
C1 Zr1 C22 92.79(8) . . ?
C2 Zr1 C22 82.80(8) . . ?
C21 Zr1 C22 32.61(8) . . ?
C20 Zr1 C22 53.51(8) . . ?
C1 Zr1 C18 93.39(7) . . ?
C2 Zr1 C18 121.67(7) . . ?
C21 Zr1 C18 104.07(8) . . ?
C20 Zr1 C18 81.56(8) . . ?
C22 Zr1 C18 134.39(8) . . ?
C1 Zr1 C15 123.97(7) . . ?
C2 Zr1 C15 126.49(7) . . ?
C21 Zr1 C15 142.51(8) . . ?
C20 Zr1 C15 110.13(8) . . ?
C22 Zr1 C15 143.18(8) . . ?
C18 Zr1 C15 53.67(7) . . ?
C1 Zr1 C19 135.73(8) . . ?
C2 Zr1 C19 136.01(8) . . ?
C21 Zr1 C19 53.37(8) . . ?
C20 Zr1 C19 31.96(8) . . ?
C22 Zr1 C19 53.21(8) . . ?
C18 Zr1 C19 93.67(8) . . ?
C15 Zr1 C19 94.67(8) . . ?
C1 Zr1 C23 124.86(8) . . ?
C2 Zr1 C23 108.64(8) . . ?
C21 Zr1 C23 53.62(7) . . ?
C20 Zr1 C23 53.13(8) . . ?
C22 Zr1 C23 32.27(8) . . ?
C18 Zr1 C23 125.54(8) . . ?
C15 Zr1 C23 110.93(8) . . ?
C19 Zr1 C23 31.92(8) . . ?
C1 Zr1 C16 92.10(7) . . ?
C2 Zr1 C16 97.11(7) . . ?
C21 Zr1 C16 156.67(8) . . ?
C20 Zr1 C16 132.29(8) . . ?
C22 Zr1 C16 170.43(8) . . ?
C18 Zr1 C16 53.39(7) . . ?
C15 Zr1 C16 32.35(7) . . ?
C19 Zr1 C16 126.22(7) . . ?
C23 Zr1 C16 141.34(8) . . ?
C1 Zr1 C14 124.69(7) . . ?
C2 Zr1 C14 147.30(7) . . ?
C21 Zr1 C14 112.24(8) . . ?
C20 Zr1 C14 80.77(8) . . ?
C22 Zr1 C14 128.90(8) . . ?
C18 Zr1 C14 32.21(7) . . ?
C15 Zr1 C14 32.27(7) . . ?
C19 Zr1 C14 76.11(8) . . ?
C23 Zr1 C14 103.86(8) . . ?
C16 Zr1 C14 53.18(7) . . ?
C1 Zr1 C17 74.59(7) . . ?
C2 Zr1 C17 94.84(7) . . ?
C21 Zr1 C17 125.55(8) . . ?
C20 Zr1 C17 111.77(8) . . ?
C22 Zr1 C17 157.55(8) . . ?
C18 Zr1 C17 32.16(7) . . ?
C15 Zr1 C17 53.33(7) . . ?
C19 Zr1 C17 125.28(8) . . ?
C23 Zr1 C17 156.36(8) . . ?
C16 Zr1 C17 32.00(7) . . ?
C14 Zr1 C17 52.99(7) . . ?
C3 S1 Zr1 72.65(7) . . ?
C1 Si1 C5 112.19(10) . . ?
C1 Si1 C4 104.30(11) . . ?
C5 Si1 C4 107.27(14) . . ?
C1 Si1 C6 111.55(10) . . ?
C5 Si1 C6 110.37(11) . . ?
C4 Si1 C6 110.93(13) . . ?
C2 C1 Si1 135.32(16) . . ?
C2 C1 Zr1 75.53(12) . . ?
Si1 C1 Zr1 148.76(11) . . ?
C1 C2 C3 158.8(2) . . ?
C1 C2 Zr1 72.36(12) . . ?
C3 C2 Zr1 87.02(12) . . ?
C2 C3 N1B 122.3(3) . . ?
C2 C3 N1 119.7(2) . . ?
C2 C3 S1 115.89(15) . . ?
N1B C3 S1 121.6(3) . . ?
N1 C3 S1 122.80(19) . . ?
C2 C3 Zr1 61.77(11) . . ?
N1B C3 Zr1 146.4(4) . . ?
N1 C3 Zr1 129.9(2) . . ?
S1 C3 Zr1 68.49(7) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C9 109.2(2) . . ?
C8 C6 C7 109.2(2) . . ?
C9 C6 C7 108.9(2) . . ?
C8 C6 Si1 110.40(17) . . ?
C9 C6 Si1 109.89(17) . . ?
C7 C6 Si1 109.19(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 N1 C10 121.0(3) . . ?
C3 N1 C12 123.8(6) . . ?
C10 N1 C12 114.4(6) . . ?
N1 C10 C11 115.2(3) . . ?
N1 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
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 . . ?
N1 C12 C13 114.2(4) . . ?
N1 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 N1B C10B 117.2(5) . . ?
C3 N1B C12B 116.5(11) . . ?
C10B N1B C12B 126.3(11) . . ?
N1B C10B C11B 115.2(5) . . ?
N1B C10B H10C 108.5 . . ?
C11B C10B H10C 108.5 . . ?
N1B C10B H10D 108.5 . . ?
C11B C10B H10D 108.5 . . ?
H10C C10B H10D 107.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1B C12B C13B 114.5(5) . . ?
N1B C12B H12C 108.6 . . ?
C13B C12B H12C 108.6 . . ?
N1B C12B H12D 108.6 . . ?
C13B C12B H12D 108.6 . . ?
H12C C12B H12D 107.6 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C18 C14 C15 108.36(19) . . ?
C18 C14 Zr1 73.32(12) . . ?
C15 C14 Zr1 73.39(11) . . ?
C18 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Zr1 C14 H14 119.3 . . ?
C14 C15 C16 107.47(19) . . ?
C14 C15 Zr1 74.34(12) . . ?
C16 C15 Zr1 74.26(11) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 H15 126.3 . . ?
Zr1 C15 H15 117.2 . . ?
C17 C16 C15 108.07(19) . . ?
C17 C16 Zr1 74.29(12) . . ?
C15 C16 Zr1 73.39(12) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Zr1 C16 H16 118.3 . . ?
C16 C17 C18 108.31(19) . . ?
C16 C17 Zr1 73.71(12) . . ?
C18 C17 Zr1 73.09(12) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Zr1 C17 H17 119.2 . . ?
C17 C18 C14 107.73(19) . . ?
C17 C18 Zr1 74.76(12) . . ?
C14 C18 Zr1 74.48(12) . . ?
C17 C18 H18 126.1 . . ?
C14 C18 H18 126.1 . . ?
Zr1 C18 H18 116.7 . . ?
C20 C19 C23 108.5(2) . . ?
C20 C19 Zr1 73.38(13) . . ?
C23 C19 Zr1 74.07(12) . . ?
C20 C19 H19 125.8 . . ?
C23 C19 H19 125.8 . . ?
Zr1 C19 H19 118.7 . . ?
C19 C20 C21 108.5(2) . . ?
C19 C20 Zr1 74.67(13) . . ?
C21 C20 Zr1 73.77(13) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
Zr1 C20 H20 117.8 . . ?
C20 C21 C22 107.2(2) . . ?
C20 C21 Zr1 73.85(13) . . ?
C22 C21 Zr1 73.91(12) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
Zr1 C21 H21 117.9 . . ?
C23 C22 C21 107.8(2) . . ?
C23 C22 Zr1 74.35(12) . . ?
C21 C22 Zr1 73.48(13) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Zr1 C22 H22 118.0 . . ?
C19 C23 C22 108.0(2) . . ?
C19 C23 Zr1 74.01(12) . . ?
C22 C23 Zr1 73.38(12) . . ?
C19 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Zr1 C23 H23 118.5 . . ?

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
C5 Si1 C1 C2 169.9(2) . . . . ?
C4 Si1 C1 C2 -74.4(3) . . . . ?
C6 Si1 C1 C2 45.5(3) . . . . ?
C5 Si1 C1 Zr1 0.9(2) . . . . ?
C4 Si1 C1 Zr1 116.7(2) . . . . ?
C6 Si1 C1 Zr1 -123.5(2) . . . . ?
Si1 C1 C2 C3 172.4(5) . . . . ?
Zr1 C1 C2 C3 -13.5(6) . . . . ?
Si1 C1 C2 Zr1 -174.1(2) . . . . ?
C1 C2 C3 N1B -128.2(7) . . . . ?
Zr1 C2 C3 N1B -141.1(5) . . . . ?
C1 C2 C3 N1 -109.2(6) . . . . ?
Zr1 C2 C3 N1 -122.1(3) . . . . ?
C1 C2 C3 S1 56.6(6) . . . . ?
Zr1 C2 C3 S1 43.68(15) . . . . ?
C1 C2 C3 Zr1 12.9(5) . . . . ?
Zr1 S1 C3 C2 -40.85(15) . . . . ?
Zr1 S1 C3 N1B 143.9(5) . . . . ?
Zr1 S1 C3 N1 124.5(3) . . . . ?
C1 Si1 C6 C8 67.4(2) . . . . ?
C5 Si1 C6 C8 -58.1(2) . . . . ?
C4 Si1 C6 C8 -176.8(2) . . . . ?
C1 Si1 C6 C9 -53.2(2) . . . . ?
C5 Si1 C6 C9 -178.63(19) . . . . ?
C4 Si1 C6 C9 62.6(2) . . . . ?
C1 Si1 C6 C7 -172.62(17) . . . . ?
C5 Si1 C6 C7 62.0(2) . . . . ?
C4 Si1 C6 C7 -56.8(2) . . . . ?
C2 C3 N1 C10 -13.7(5) . . . . ?
S1 C3 N1 C10 -178.5(3) . . . . ?
Zr1 C3 N1 C10 -90.2(4) . . . . ?
C2 C3 N1 C12 177.2(7) . . . . ?
S1 C3 N1 C12 12.4(8) . . . . ?
Zr1 C3 N1 C12 100.7(8) . . . . ?
C3 N1 C10 C11 -83.9(5) . . . . ?
C12 N1 C10 C11 86.2(7) . . . . ?
C3 N1 C12 C13 75.4(17) . . . . ?
C10 N1 C12 C13 -94.3(14) . . . . ?
C2 C3 N1B C10B -11.2(9) . . . . ?
S1 C3 N1B C10B 163.7(4) . . . . ?
Zr1 C3 N1B C10B -97.8(7) . . . . ?
C2 C3 N1B C12B 167.9(10) . . . . ?
S1 C3 N1B C12B -17.2(12) . . . . ?
Zr1 C3 N1B C12B 81.3(12) . . . . ?
C3 N1B C10B C11B 85.6(9) . . . . ?
C12B N1B C10B C11B -93.4(14) . . . . ?
C3 N1B C12B C13B 107(3) . . . . ?
C10B N1B C12B C13B -74(3) . . . . ?
C18 C14 C15 C16 -1.9(2) . . . . ?
Zr1 C14 C15 C16 -67.45(14) . . . . ?
C18 C14 C15 Zr1 65.50(15) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
Zr1 C15 C16 C17 -66.76(14) . . . . ?
C14 C15 C16 Zr1 67.50(14) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
Zr1 C16 C17 C18 -65.42(15) . . . . ?
C15 C16 C17 Zr1 66.16(14) . . . . ?
C16 C17 C18 C14 -1.9(2) . . . . ?
Zr1 C17 C18 C14 -67.77(15) . . . . ?
C16 C17 C18 Zr1 65.83(15) . . . . ?
C15 C14 C18 C17 2.4(2) . . . . ?
Zr1 C14 C18 C17 67.96(15) . . . . ?
C15 C14 C18 Zr1 -65.55(15) . . . . ?
C23 C19 C20 C21 -0.3(3) . . . . ?
Zr1 C19 C20 C21 -66.57(16) . . . . ?
C23 C19 C20 Zr1 66.31(16) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
Zr1 C20 C21 C22 -66.94(15) . . . . ?
C19 C20 C21 Zr1 67.17(16) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
Zr1 C21 C22 C23 -67.00(15) . . . . ?
C20 C21 C22 Zr1 66.90(15) . . . . ?
C20 C19 C23 C22 0.2(3) . . . . ?
Zr1 C19 C23 C22 66.05(15) . . . . ?
C20 C19 C23 Zr1 -65.85(16) . . . . ?
C21 C22 C23 C19 -0.1(2) . . . . ?
Zr1 C22 C23 C19 -66.48(15) . . . . ?
C21 C22 C23 Zr1 66.42(15) . . . . ?

_refine_diff_density_max         0.904
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.068



_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_ns253_5a
_database_code_depnum_ccdc_archive 'CCDC 1023319'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'2,2-bis(η5-cyclopentadienyl)-3-trimethylsilyl-5-dimethylamino- 1-thia-2-zirconacyclopenta-3,4-diene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H25 N S Si Zr'
_chemical_formula_sum            'C18 H25 N S Si Zr'
_chemical_formula_weight         406.76

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   15.471(8)
_cell_length_b                   9.164(4)
_cell_length_c                   14.060(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.282(6)
_cell_angle_gamma                90
_cell_volume                     1892.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    153
_cell_measurement_reflns_used    5166
_cell_measurement_theta_min      2.6196
_cell_measurement_theta_max      27.5126

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
 REQAB (Rigaku, 1998)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            6977
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.620
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4168
_reflns_number_gt                3344
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0201P)²+4.1127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4168
_refine_ls_number_parameters     212
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_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
Zr1 Zr 0.81021(2) 0.18183(4) 0.88034(2) 0.02111(10) Uani 1 1 d . . . . .
S1 S 0.91174(6) 0.11379(11) 0.77290(7) 0.0287(2) Uani 1 1 d . . . . .
N1 N 0.8020(2) -0.1188(3) 0.6917(2) 0.0299(7) Uani 1 1 d . . . . .
C1 C 0.6783(2) 0.1881(4) 0.7463(2) 0.0238(7) Uani 1 1 d D . . . .
C2 C 0.7315(2) 0.1063(4) 0.7154(2) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.8077(2) 0.0259(4) 0.7208(2) 0.0214(7) Uani 1 1 d . . . . .
Si1 Si 0.56598(15) 0.2816(4) 0.6975(2) 0.0242(6) Uani 0.503(3) 1 d D . P A 1
C4 C 0.5761(6) 0.4432(7) 0.6206(4) 0.033(2) Uani 0.503(3) 1 d D . P A 1
H4A H 0.6253 0.5066 0.6601 0.050 Uiso 0.503(3) 1 calc R U P A 1
H4B H 0.5186 0.4976 0.6010 0.050 Uiso 0.503(3) 1 calc R U P A 1
H4C H 0.5896 0.4102 0.5605 0.050 Uiso 0.503(3) 1 calc R U P A 1
C5 C 0.5257(5) 0.3443(7) 0.8029(5) 0.0394(14) Uani 0.503(3) 1 d D . P A 1
H5A H 0.5162 0.2595 0.8409 0.059 Uiso 0.503(3) 1 calc R U P A 1
H5B H 0.4683 0.3976 0.7759 0.059 Uiso 0.503(3) 1 calc R U P A 1
H5C H 0.5716 0.4086 0.8471 0.059 Uiso 0.503(3) 1 calc R U P A 1
C6 C 0.4804(5) 0.1526(7) 0.6172(5) 0.0422(15) Uani 0.503(3) 1 d D . P A 1
H6A H 0.4972 0.1282 0.5575 0.063 Uiso 0.503(3) 1 calc R U P A 1
H6B H 0.4201 0.1986 0.5969 0.063 Uiso 0.503(3) 1 calc R U P A 1
H6C H 0.4788 0.0634 0.6551 0.063 Uiso 0.503(3) 1 calc R U P A 1
Si1B Si 0.57295(16) 0.2829(4) 0.6692(2) 0.0242(6) Uani 0.497(3) 1 d D . P A 2
C4B C 0.5897(6) 0.4821(6) 0.6524(5) 0.033(2) Uani 0.497(3) 1 d D . P A 2
H4B1 H 0.6099 0.5298 0.7181 0.050 Uiso 0.497(3) 1 calc R U P A 2
H4B2 H 0.5321 0.5255 0.6116 0.050 Uiso 0.497(3) 1 calc R U P A 2
H4B3 H 0.6358 0.4954 0.6187 0.050 Uiso 0.497(3) 1 calc R U P A 2
C5B C 0.4879(4) 0.2598(8) 0.7375(5) 0.0394(14) Uani 0.497(3) 1 d D . P A 2
H5B1 H 0.4739 0.1559 0.7404 0.059 Uiso 0.497(3) 1 calc R U P A 2
H5B2 H 0.4322 0.3131 0.7022 0.059 Uiso 0.497(3) 1 calc R U P A 2
H5B3 H 0.5132 0.2982 0.8057 0.059 Uiso 0.497(3) 1 calc R U P A 2
C6B C 0.5276(5) 0.1959(7) 0.5431(4) 0.0422(15) Uani 0.497(3) 1 d D . P A 2
H6B1 H 0.5712 0.2093 0.5061 0.063 Uiso 0.497(3) 1 calc R U P A 2
H6B2 H 0.4695 0.2414 0.5059 0.063 Uiso 0.497(3) 1 calc R U P A 2
H6B3 H 0.5182 0.0914 0.5510 0.063 Uiso 0.497(3) 1 calc R U P A 2
C7 C 0.7148(3) -0.1815(4) 0.6426(3) 0.0401(10) Uani 1 1 d . . . . .
H7A H 0.6903 -0.2243 0.6927 0.060 Uiso 1 1 calc R U . . .
H7B H 0.7209 -0.2576 0.5962 0.060 Uiso 1 1 calc R U . . .
H7C H 0.6734 -0.1054 0.6053 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8809(3) -0.2100(5) 0.7114(4) 0.0489(12) Uani 1 1 d . . . . .
H8A H 0.9348 -0.1491 0.7192 0.073 Uiso 1 1 calc R U . . .
H8B H 0.8733 -0.2775 0.6553 0.073 Uiso 1 1 calc R U . . .
H8C H 0.8886 -0.2656 0.7730 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7806(3) -0.0810(4) 0.9180(3) 0.0363(9) Uani 1 1 d . . . . .
H9 H 0.7625 -0.1480 0.8638 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7225(3) 0.0070(5) 0.9534(3) 0.0368(10) Uani 1 1 d . . . . .
H10 H 0.6580 0.0104 0.9274 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7779(3) 0.0889(5) 1.0346(3) 0.0405(10) Uani 1 1 d . . . . .
H11 H 0.7570 0.1570 1.0735 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8685(3) 0.0528(5) 1.0479(3) 0.0453(11) Uani 1 1 d . . . . .
H12 H 0.9202 0.0927 1.0969 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8699(3) -0.0512(5) 0.9774(3) 0.0434(11) Uani 1 1 d . . . . .
H13 H 0.9230 -0.0956 0.9703 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7601(5) 0.4442(9) 0.8896(5) 0.0368(7) Uani 0.530(5) 1 d D . P B 3
H14 H 0.6965 0.4623 0.8715 0.044 Uiso 0.530(5) 1 calc R U P B 3
C15 C 0.8171(5) 0.4090(9) 0.9856(5) 0.0368(7) Uani 0.530(5) 1 d D . P B 3
H15 H 0.7990 0.4027 1.0442 0.044 Uiso 0.530(5) 1 calc R U P B 3
C16 C 0.9050(5) 0.3847(9) 0.9812(6) 0.0368(7) Uani 0.530(5) 1 d D . P B 3
H16 H 0.9565 0.3533 1.0344 0.044 Uiso 0.530(5) 1 calc R U P B 3
C17 C 0.9021(5) 0.4157(9) 0.8827(6) 0.0368(7) Uani 0.530(5) 1 d D . P B 3
H17 H 0.9531 0.4148 0.8588 0.044 Uiso 0.530(5) 1 calc R U P B 3
C18 C 0.8127(6) 0.4483(9) 0.8248(5) 0.0368(7) Uani 0.530(5) 1 d D . P B 3
H18 H 0.7918 0.4692 0.7551 0.044 Uiso 0.530(5) 1 calc R U P B 3
C14B C 0.7857(6) 0.4197(10) 0.9569(6) 0.0368(7) Uani 0.470(5) 1 d D . P B 4
H14B H 0.7384 0.4203 0.9866 0.044 Uiso 0.470(5) 1 calc R U P B 4
C15B C 0.8776(6) 0.3855(10) 1.0024(6) 0.0368(7) Uani 0.470(5) 1 d D . P B 4
H15B H 0.9048 0.3641 1.0715 0.044 Uiso 0.470(5) 1 calc R U P B 4
C16B C 0.9237(5) 0.3873(10) 0.9312(7) 0.0368(7) Uani 0.470(5) 1 d D . P B 4
H16B H 0.9860 0.3636 0.9431 0.044 Uiso 0.470(5) 1 calc R U P B 4
C17B C 0.8621(6) 0.4301(10) 0.8393(6) 0.0368(7) Uani 0.470(5) 1 d D . P B 4
H17B H 0.8739 0.4415 0.7774 0.044 Uiso 0.470(5) 1 calc R U P B 4
C18B C 0.7793(6) 0.4527(10) 0.8577(6) 0.0368(7) Uani 0.470(5) 1 d D . P B 4
H18B H 0.7253 0.4862 0.8089 0.044 Uiso 0.470(5) 1 calc R U P B 4


_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
Zr1 C1 2.304(3) . ?
Zr1 C2 2.360(3) . ?
Zr1 C14B 2.511(10) . ?
Zr1 C16 2.512(8) . ?
Zr1 C10 2.518(4) . ?
Zr1 C16B 2.520(8) . ?
Zr1 C11 2.522(4) . ?
Zr1 C15B 2.528(9) . ?
Zr1 C18B 2.529(9) . ?
Zr1 C12 2.536(4) . ?
Zr1 C15 2.537(8) . ?
Zr1 C9 2.538(4) . ?
S1 C3 1.742(3) . ?
N1 C3 1.383(4) . ?
N1 C7 1.429(5) . ?
N1 C8 1.432(5) . ?
C1 C2 1.287(5) . ?
C1 Si1 1.864(4) . ?
C1 Si1B 1.865(4) . ?
C2 C3 1.371(5) . ?
Si1 C6 1.868(3) . ?
Si1 C5 1.868(3) . ?
Si1 C4 1.868(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Si1B C5B 1.868(3) . ?
Si1B C6B 1.868(3) . ?
Si1B C4B 1.869(3) . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.398(6) . ?
C9 C10 1.410(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C18 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C14B C18B 1.399(3) . ?
C14B C15B 1.399(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.400(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.400(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.400(3) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?

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 Zr1 C2 32.00(12) . . ?
C1 Zr1 C14B 96.6(2) . . ?
C2 Zr1 C14B 125.1(2) . . ?
C1 Zr1 C16 130.8(2) . . ?
C2 Zr1 C16 143.3(2) . . ?
C1 Zr1 C10 84.09(13) . . ?
C2 Zr1 C10 92.09(13) . . ?
C14B Zr1 C10 101.8(2) . . ?
C16 Zr1 C10 122.3(2) . . ?
C1 Zr1 C16B 125.0(2) . . ?
C2 Zr1 C16B 126.6(2) . . ?
C14B Zr1 C16B 54.2(3) . . ?
C10 Zr1 C16B 140.9(2) . . ?
C1 Zr1 C11 110.35(14) . . ?
C2 Zr1 C11 124.44(13) . . ?
C14B Zr1 C11 80.1(2) . . ?
C16 Zr1 C11 90.2(2) . . ?
C10 Zr1 C11 32.47(13) . . ?
C16B Zr1 C11 108.5(2) . . ?
C1 Zr1 C15B 127.4(2) . . ?
C2 Zr1 C15B 149.3(2) . . ?
C14B Zr1 C15B 32.24(10) . . ?
C10 Zr1 C15B 110.7(2) . . ?
C16B Zr1 C15B 32.19(10) . . ?
C11 Zr1 C15B 79.4(2) . . ?
C1 Zr1 C18B 77.8(2) . . ?
C2 Zr1 C18B 98.4(2) . . ?
C14B Zr1 C18B 32.23(10) . . ?
C10 Zr1 C18B 124.8(2) . . ?
C16B Zr1 C18B 52.4(3) . . ?
C11 Zr1 C18B 111.0(2) . . ?
C15B Zr1 C18B 51.9(3) . . ?
C1 Zr1 C12 137.50(13) . . ?
C2 Zr1 C12 134.41(14) . . ?
C14B Zr1 C12 93.7(2) . . ?
C16 Zr1 C12 81.2(2) . . ?
C10 Zr1 C12 53.43(14) . . ?
C16B Zr1 C12 94.1(2) . . ?
C11 Zr1 C12 32.03(14) . . ?
C15B Zr1 C12 76.3(2) . . ?
C18B Zr1 C12 124.9(2) . . ?
C1 Zr1 C15 108.71(19) . . ?
C2 Zr1 C15 136.75(19) . . ?
C16 Zr1 C15 32.17(9) . . ?
C10 Zr1 C15 102.3(2) . . ?
C11 Zr1 C15 76.0(2) . . ?
C12 Zr1 C15 84.4(2) . . ?
C1 Zr1 C9 91.31(13) . . ?
C2 Zr1 C9 81.68(13) . . ?
C14B Zr1 C9 132.3(2) . . ?
C16 Zr1 C9 134.1(2) . . ?
C10 Zr1 C9 32.37(13) . . ?
C16B Zr1 C9 143.6(2) . . ?
C11 Zr1 C9 53.32(13) . . ?
C15B Zr1 C9 128.4(2) . . ?
C18B Zr1 C9 156.6(2) . . ?
C12 Zr1 C9 53.02(14) . . ?
C15 Zr1 C9 129.3(2) . . ?
C3 S1 Zr1 72.85(12) . . ?
C3 N1 C7 119.4(3) . . ?
C3 N1 C8 122.1(3) . . ?
C7 N1 C8 118.5(3) . . ?
C2 C1 Si1 139.9(3) . . ?
C2 C1 Si1B 127.6(3) . . ?
C2 C1 Zr1 76.4(2) . . ?
Si1 C1 Zr1 142.8(2) . . ?
Si1B C1 Zr1 151.1(2) . . ?
C1 C2 C3 157.6(3) . . ?
C1 C2 Zr1 71.6(2) . . ?
C3 C2 Zr1 86.2(2) . . ?
C2 C3 N1 121.7(3) . . ?
C2 C3 S1 116.1(3) . . ?
N1 C3 S1 122.1(3) . . ?
C2 C3 Zr1 62.73(18) . . ?
N1 C3 Zr1 138.7(2) . . ?
S1 C3 Zr1 68.21(11) . . ?
C1 Si1 C6 109.5(3) . . ?
C1 Si1 C5 110.7(3) . . ?
C6 Si1 C5 108.92(15) . . ?
C1 Si1 C4 109.9(4) . . ?
C6 Si1 C4 108.90(14) . . ?
C5 Si1 C4 108.92(14) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 Si1B C5B 106.0(3) . . ?
C1 Si1B C6B 110.7(3) . . ?
C5B Si1B C6B 108.90(15) . . ?
C1 Si1B C4B 113.5(4) . . ?
C5B Si1B C4B 108.86(14) . . ?
C6B Si1B C4B 108.83(14) . . ?
Si1B C4B H4B1 109.5 . . ?
Si1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si1B C5B H5B1 109.5 . . ?
Si1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
Si1B C6B H6B1 109.5 . . ?
Si1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
Si1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C10 107.3(4) . . ?
C13 C9 Zr1 74.4(2) . . ?
C10 C9 Zr1 73.0(2) . . ?
C13 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Zr1 C9 H9 118.3 . . ?
C11 C10 C9 107.3(4) . . ?
C11 C10 Zr1 73.9(2) . . ?
C9 C10 Zr1 74.6(2) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Zr1 C10 H10 117.2 . . ?
C12 C11 C10 108.2(4) . . ?
C12 C11 Zr1 74.5(2) . . ?
C10 C11 Zr1 73.6(2) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
Zr1 C11 H11 117.9 . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 Zr1 74.7(2) . . ?
C11 C12 Zr1 73.4(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Zr1 C12 H12 117.9 . . ?
C12 C13 C9 109.2(4) . . ?
C12 C13 Zr1 73.8(2) . . ?
C9 C13 Zr1 73.7(2) . . ?
C12 C13 H13 125.4 . . ?
C9 C13 H13 125.4 . . ?
Zr1 C13 H13 118.9 . . ?
C15 C14 C18 108.4(7) . . ?
C15 C14 Zr1 73.8(5) . . ?
C18 C14 Zr1 75.1(4) . . ?
C15 C14 H14 125.8 . . ?
C18 C14 H14 125.8 . . ?
Zr1 C14 H14 117.3 . . ?
C16 C15 C14 108.7(7) . . ?
C16 C15 Zr1 72.9(5) . . ?
C14 C15 Zr1 74.2(5) . . ?
C16 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
Zr1 C15 H15 119.0 . . ?
C15 C16 C17 106.4(7) . . ?
C15 C16 Zr1 74.9(5) . . ?
C17 C16 Zr1 76.1(4) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 H16 126.8 . . ?
Zr1 C16 H16 114.7 . . ?
C18 C17 C16 109.7(6) . . ?
C18 C17 Zr1 74.2(4) . . ?
C16 C17 Zr1 71.9(4) . . ?
C18 C17 H17 125.1 . . ?
C16 C17 H17 125.1 . . ?
Zr1 C17 H17 120.4 . . ?
C14 C18 C17 106.6(6) . . ?
C14 C18 Zr1 73.1(4) . . ?
C17 C18 Zr1 74.1(4) . . ?
C14 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
Zr1 C18 H18 118.2 . . ?
C18B C14B C15B 104.4(8) . . ?
C18B C14B Zr1 74.6(5) . . ?
C15B C14B Zr1 74.5(5) . . ?
C18B C14B H14B 127.8 . . ?
C15B C14B H14B 127.8 . . ?
Zr1 C14B H14B 115.8 . . ?
C14B C15B C16B 110.0(8) . . ?
C14B C15B Zr1 73.2(5) . . ?
C16B C15B Zr1 73.6(5) . . ?
C14B C15B H15B 125.0 . . ?
C16B C15B H15B 125.0 . . ?
Zr1 C15B H15B 119.9 . . ?
C15B C16B C17B 108.1(7) . . ?
C15B C16B Zr1 74.2(5) . . ?
C17B C16B Zr1 74.6(5) . . ?
C15B C16B H16B 125.9 . . ?
C17B C16B H16B 125.9 . . ?
Zr1 C16B H16B 117.2 . . ?
C18B C17B C16B 105.6(7) . . ?
C18B C17B Zr1 73.6(5) . . ?
C16B C17B Zr1 73.2(5) . . ?
C18B C17B H17B 127.2 . . ?
C16B C17B H17B 127.2 . . ?
Zr1 C17B H17B 118.2 . . ?
C14B C18B C17B 111.6(7) . . ?
C14B C18B Zr1 73.2(5) . . ?
C17B C18B Zr1 74.3(5) . . ?
C14B C18B H18B 124.2 . . ?
C17B C18B H18B 124.2 . . ?
Zr1 C18B H18B 119.8 . . ?

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
Si1 C1 C2 C3 178.1(7) . . . . ?
Si1B C1 C2 C3 169.8(7) . . . . ?
Zr1 C1 C2 C3 7.8(9) . . . . ?
Si1 C1 C2 Zr1 170.4(5) . . . . ?
Si1B C1 C2 Zr1 162.0(3) . . . . ?
C1 C2 C3 N1 125.0(8) . . . . ?
Zr1 C2 C3 N1 132.4(3) . . . . ?
C1 C2 C3 S1 -51.5(10) . . . . ?
Zr1 C2 C3 S1 -44.2(2) . . . . ?
C1 C2 C3 Zr1 -7.4(8) . . . . ?
C7 N1 C3 C2 8.3(5) . . . . ?
C8 N1 C3 C2 -170.1(4) . . . . ?
C7 N1 C3 S1 -175.3(3) . . . . ?
C8 N1 C3 S1 6.3(5) . . . . ?
C7 N1 C3 Zr1 91.8(4) . . . . ?
C8 N1 C3 Zr1 -86.7(5) . . . . ?
Zr1 S1 C3 C2 41.8(2) . . . . ?
Zr1 S1 C3 N1 -134.7(3) . . . . ?
C2 C1 Si1 C6 46.1(5) . . . . ?
Zr1 C1 Si1 C6 -149.5(3) . . . . ?
C2 C1 Si1 C5 166.2(4) . . . . ?
Zr1 C1 Si1 C5 -29.4(5) . . . . ?
C2 C1 Si1 C4 -73.5(5) . . . . ?
Zr1 C1 Si1 C4 90.9(4) . . . . ?
C2 C1 Si1B C5B 138.2(4) . . . . ?
Zr1 C1 Si1B C5B -80.2(5) . . . . ?
C2 C1 Si1B C6B 20.3(4) . . . . ?
Zr1 C1 Si1B C6B 161.9(4) . . . . ?
C2 C1 Si1B C4B -102.3(4) . . . . ?
Zr1 C1 Si1B C4B 39.2(5) . . . . ?
C13 C9 C10 C11 -0.2(4) . . . . ?
Zr1 C9 C10 C11 -67.2(3) . . . . ?
C13 C9 C10 Zr1 67.0(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
Zr1 C10 C11 C12 -67.1(3) . . . . ?
C9 C10 C11 Zr1 67.7(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
Zr1 C11 C12 C13 -67.3(3) . . . . ?
C10 C11 C12 Zr1 66.5(3) . . . . ?
C11 C12 C13 C9 0.6(5) . . . . ?
Zr1 C12 C13 C9 -65.8(3) . . . . ?
C11 C12 C13 Zr1 66.4(3) . . . . ?
C10 C9 C13 C12 -0.3(5) . . . . ?
Zr1 C9 C13 C12 65.8(3) . . . . ?
C10 C9 C13 Zr1 -66.1(3) . . . . ?
C18 C14 C15 C16 -2.5(9) . . . . ?
Zr1 C14 C15 C16 65.3(6) . . . . ?
C18 C14 C15 Zr1 -67.8(5) . . . . ?
C14 C15 C16 C17 4.1(9) . . . . ?
Zr1 C15 C16 C17 70.2(5) . . . . ?
C14 C15 C16 Zr1 -66.1(6) . . . . ?
C15 C16 C17 C18 -4.3(9) . . . . ?
Zr1 C16 C17 C18 65.1(6) . . . . ?
C15 C16 C17 Zr1 -69.4(6) . . . . ?
C15 C14 C18 C17 -0.2(9) . . . . ?
Zr1 C14 C18 C17 -67.1(5) . . . . ?
C15 C14 C18 Zr1 66.9(6) . . . . ?
C16 C17 C18 C14 2.8(9) . . . . ?
Zr1 C17 C18 C14 66.4(5) . . . . ?
C16 C17 C18 Zr1 -63.6(6) . . . . ?
C18B C14B C15B C16B -4.2(10) . . . . ?
Zr1 C14B C15B C16B 64.9(6) . . . . ?
C18B C14B C15B Zr1 -69.1(6) . . . . ?
C14B C15B C16B C17B 2.9(10) . . . . ?
Zr1 C15B C16B C17B 67.5(6) . . . . ?
C14B C15B C16B Zr1 -64.7(7) . . . . ?
C15B C16B C17B C18B -0.2(10) . . . . ?
Zr1 C16B C17B C18B 67.0(6) . . . . ?
C15B C16B C17B Zr1 -67.3(6) . . . . ?
C15B C14B C18B C17B 4.1(10) . . . . ?
Zr1 C14B C18B C17B -65.0(7) . . . . ?
C15B C14B C18B Zr1 69.1(6) . . . . ?
C16B C17B C18B C14B -2.5(10) . . . . ?
Zr1 C17B C18B C14B 64.3(7) . . . . ?
C16B C17B C18B Zr1 -66.8(6) . . . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.100



_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_ns299KA
_database_code_depnum_ccdc_archive 'CCDC 1051704'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_audit_creation_date             2014-12-01
_audit_creation_method           'by CrystalStructure 4.1'

#==============================================================================


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C8 H17 N S Si'
_chemical_formula_moiety         'C8 H17 N S Si'
_chemical_formula_weight         187.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.2605
_cell_length_b                   6.9304
_cell_length_c                   14.4299
_cell_angle_alpha                92.0278
_cell_angle_beta                 99.0665
_cell_angle_gamma                112.2068
_cell_volume                     569.3065
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1574
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      27.62
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             204.00
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5433
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.192
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1994
_reflns_number_gt                1549
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2447
_refine_ls_wR_factor_gt          0.2217
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1994
_refine_ls_number_parameters     105
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1686P)²+0.2089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36890(17) 0.70696(15) 0.60277(7) 0.0219(4) Uani 1 2 d . . .
Si1 Si 0.1540(2) 0.74187(18) 0.84069(8) 0.0248(4) Uani 1 2 d . . .
N1 N 0.0860(6) 0.3179(5) 0.6199(2) 0.0196(8) Uani 1 2 d . . .
C1 C 0.1226(7) 0.5208(6) 0.6239(3) 0.0189(9) Uani 1 2 d . . .
C2 C -0.0687(7) 0.5818(6) 0.6452(3) 0.0198(9) Uani 1 2 d . . .
C3 C -0.0674(7) 0.6750(6) 0.7279(3) 0.0215(9) Uani 1 2 d . . .
C4 C 0.2695(8) 0.2459(7) 0.6029(3) 0.0276(10) Uani 1 2 d . . .
C5 C -0.1344(7) 0.1580(6) 0.6366(3) 0.0270(10) Uani 1 2 d . . .
C6 C 0.2885(9) 0.5435(8) 0.8568(3) 0.0334(11) Uani 1 2 d . . .
C7 C 0.3909(9) 1.0080(8) 0.8449(4) 0.0396(13) Uani 1 2 d . . .
C8 C -0.0135(9) 0.7397(9) 0.9367(3) 0.0398(13) Uani 1 2 d . . .
H2 H -0.20155 0.55246 0.59667 0.0238 Uiso 1 2 calc R . .
H3 H -0.19735 0.71308 0.7302 0.0258 Uiso 1 2 calc R . .
H4A H 0.41293 0.32126 0.64943 0.0331 Uiso 1 2 calc R . .
H4B H 0.30157 0.27302 0.53928 0.0331 Uiso 1 2 calc R . .
H4C H 0.21688 0.09521 0.60861 0.0331 Uiso 1 2 calc R . .
H5A H -0.23368 0.22637 0.65626 0.0324 Uiso 1 2 calc R . .
H5B H -0.09976 0.07566 0.68629 0.0324 Uiso 1 2 calc R . .
H5C H -0.21671 0.06526 0.57833 0.0324 Uiso 1 2 calc R . .
H6A H 0.38562 0.55139 0.8089 0.0400 Uiso 1 2 calc R . .
H6B H 0.16409 0.40302 0.85017 0.0400 Uiso 1 2 calc R . .
H6C H 0.38634 0.57204 0.91977 0.0400 Uiso 1 2 calc R . .
H7A H 0.46844 1.0134 0.79057 0.0475 Uiso 1 2 calc R . .
H7B H 0.50625 1.0363 0.90334 0.0475 Uiso 1 2 calc R . .
H7C H 0.32201 1.11378 0.84303 0.0475 Uiso 1 2 calc R . .
H8A H -0.0957 0.83447 0.92509 0.0477 Uiso 1 2 calc R . .
H8B H 0.09513 0.78621 0.99738 0.0477 Uiso 1 2 calc R . .
H8C H -0.1281 0.59723 0.93807 0.0477 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.675(4) yes . .
Si1 C3 1.880(4) yes . .
Si1 C6 1.868(6) yes . .
Si1 C7 1.871(5) yes . .
Si1 C8 1.861(6) yes . .
N1 C1 1.334(6) yes . .
N1 C4 1.464(7) yes . .
N1 C5 1.468(5) yes . .
C1 C2 1.483(7) yes . .
C2 C3 1.334(6) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 Si1 C6 111.5(2) yes . . .
C3 Si1 C7 111.4(2) yes . . .
C3 Si1 C8 105.4(2) yes . . .
C6 Si1 C7 109.4(2) yes . . .
C6 Si1 C8 109.5(3) yes . . .
C7 Si1 C8 109.5(2) yes . . .
C1 N1 C4 121.1(3) yes . . .
C1 N1 C5 122.0(4) yes . . .
C4 N1 C5 116.9(3) yes . . .
S1 C1 N1 123.4(4) yes . . .
S1 C1 C2 118.9(3) yes . . .
N1 C1 C2 117.7(3) yes . . .
C1 C2 C3 124.6(4) yes . . .
Si1 C3 C2 129.4(4) yes . . .
C1 C2 H2 117.720 no . . .
C3 C2 H2 117.710 no . . .
Si1 C3 H3 115.273 no . . .
C2 C3 H3 115.285 no . . .
N1 C4 H4A 109.475 no . . .
N1 C4 H4B 109.467 no . . .
N1 C4 H4C 109.475 no . . .
H4A C4 H4B 109.475 no . . .
H4A C4 H4C 109.470 no . . .
H4B C4 H4C 109.465 no . . .
N1 C5 H5A 109.473 no . . .
N1 C5 H5B 109.471 no . . .
N1 C5 H5C 109.469 no . . .
H5A C5 H5B 109.473 no . . .
H5A C5 H5C 109.472 no . . .
H5B C5 H5C 109.469 no . . .
Si1 C6 H6A 109.472 no . . .
Si1 C6 H6B 109.473 no . . .
Si1 C6 H6C 109.473 no . . .
H6A C6 H6B 109.465 no . . .
H6A C6 H6C 109.469 no . . .
H6B C6 H6C 109.475 no . . .
Si1 C7 H7A 109.474 no . . .
Si1 C7 H7B 109.468 no . . .
Si1 C7 H7C 109.470 no . . .
H7A C7 H7B 109.474 no . . .
H7A C7 H7C 109.468 no . . .
H7B C7 H7C 109.473 no . . .
Si1 C8 H8A 109.469 no . . .
Si1 C8 H8B 109.469 no . . .
Si1 C8 H8C 109.472 no . . .
H8A C8 H8B 109.477 no . . .
H8A C8 H8C 109.472 no . . .
H8B C8 H8C 109.468 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 Si1 C3 C2 -33.5(4) no . . . .
C7 Si1 C3 C2 89.1(4) no . . . .
C8 Si1 C3 C2 -152.2(3) no . . . .
C4 N1 C1 S1 4.3(5) no . . . .
C4 N1 C1 C2 -177.6(3) no . . . .
C5 N1 C1 S1 -178.5(3) no . . . .
C5 N1 C1 C2 -0.4(5) no . . . .
S1 C1 C2 C3 -76.4(5) no . . . .
N1 C1 C2 C3 105.4(4) no . . . .
C1 C2 C3 Si1 -3.9(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C3 3.450(5) no . .
S1 C4 3.016(5) no . .
Si1 C1 3.378(4) no . .
N1 C3 3.387(6) no . .
N1 C6 3.534(6) no . .
C1 C6 3.338(6) no . .
C2 C5 2.803(6) no . .
C2 C6 3.570(6) no . .
S1 C5 3.427(4) no . 1_665
C5 S1 3.427(4) no . 1_445
S1 H2 3.3034 no . .
S1 H4A 2.8810 no . .
S1 H4B 2.9642 no . .
S1 H6A 3.1992 no . .
S1 H7A 3.2098 no . .
N1 H2 2.8382 no . .
N1 H6A 3.0584 no . .
N1 H6B 3.2795 no . .
C1 H3 3.3140 no . .
C1 H4A 2.6605 no . .
C1 H4B 2.7262 no . .
C1 H4C 3.2264 no . .
C1 H5A 2.5127 no . .
C1 H5B 3.1006 no . .
C1 H5C 3.0424 no . .
C1 H6A 2.8630 no . .
C1 H6B 3.3883 no . .
C2 H5A 2.3056 no . .
C2 H5B 3.5158 no . .
C2 H5C 3.4018 no . .
C2 H6A 3.4761 no . .
C2 H6B 3.5594 no . .
C3 H5A 2.9676 no . .
C3 H6A 3.3174 no . .
C3 H6B 3.2028 no . .
C3 H7A 3.2433 no . .
C3 H7C 3.2729 no . .
C3 H8A 3.0708 no . .
C3 H8C 3.1546 no . .
C4 H5A 3.3142 no . .
C4 H5B 2.6645 no . .
C4 H5C 2.7761 no . .
C4 H6A 3.3995 no . .
C5 H2 2.9810 no . .
C5 H4A 3.1479 no . .
C5 H4B 3.1142 no . .
C5 H4C 2.4857 no . .
C5 H6B 3.3600 no . .
C6 H7A 3.2517 no . .
C6 H7B 3.1628 no . .
C6 H8B 3.2375 no . .
C6 H8C 3.1596 no . .
C7 H3 3.5538 no . .
C7 H6A 3.1758 no . .
C7 H6C 3.2363 no . .
C7 H8A 3.2411 no . .
C7 H8B 3.1629 no . .
C8 H3 2.9925 no . .
C8 H6B 3.2296 no . .
C8 H6C 3.1696 no . .
C8 H7B 3.2484 no . .
C8 H7C 3.1600 no . .
H2 H3 2.1823 no . .
H2 H5A 2.3949 no . .
H2 H5C 3.3416 no . .
H3 H5A 3.4142 no . .
H3 H7C 3.4815 no . .
H3 H8A 2.8081 no . .
H3 H8C 3.1390 no . .
H4A H5B 3.1551 no . .
H4A H6A 2.8175 no . .
H4B H5B 3.4599 no . .
H4B H5C 3.1656 no . .
H4C H5A 3.4294 no . .
H4C H5B 2.3901 no . .
H4C H5C 2.6070 no . .
H5A H6B 3.2843 no . .
H5B H6B 3.0041 no . .
H6A H7A 3.0723 no . .
H6A H7B 3.3398 no . .
H6B H8B 3.5366 no . .
H6B H8C 3.0394 no . .
H6C H7A 3.5515 no . .
H6C H7B 3.0424 no . .
H6C H8B 3.0582 no . .
H6C H8C 3.3410 no . .
H7B H8A 3.5603 no . .
H7B H8B 3.0603 no . .
H7C H8A 3.0495 no . .
H7C H8B 3.3241 no . .
S1 H2 3.2605 no . 1_655
S1 H2 3.1420 no . 2_566
S1 H3 3.0151 no . 1_655
S1 H4B 3.1005 no . 2_666
S1 H4C 3.1777 no . 1_565
S1 H5A 3.4889 no . 1_665
S1 H5B 3.3377 no . 1_665
S1 H5C 2.9157 no . 1_665
S1 H5C 3.2974 no . 2_566
N1 H2 3.3942 no . 2_566
C1 H2 3.3467 no . 2_566
C2 H4A 3.0715 no . 1_455
C2 H4B 3.2097 no . 2_566
C2 H4C 3.4291 no . 1_565
C2 H5B 3.5353 no . 1_565
C3 H4A 3.2389 no . 1_455
C3 H4C 3.4667 no . 1_565
C3 H5B 2.9357 no . 1_565
C3 H6A 3.5969 no . 1_455
C4 H2 3.2058 no . 1_655
C4 H2 3.2827 no . 2_566
C4 H5A 3.1394 no . 1_655
C4 H5C 3.2232 no . 2_556
C4 H7A 3.4990 no . 1_545
C5 H3 3.3214 no . 1_545
C5 H4A 3.4527 no . 1_455
C5 H4B 3.5668 no . 2_556
C5 H7A 3.4842 no . 1_445
C6 H7C 3.0654 no . 1_545
C6 H8A 3.5617 no . 1_655
C6 H8C 3.5278 no . 1_655
C6 H8C 3.3350 no . 2_567
C7 H4C 3.5568 no . 1_565
C7 H6B 3.5316 no . 1_565
C7 H8B 3.4001 no . 2_677
C8 H6B 3.4282 no . 2_567
C8 H6C 3.4522 no . 1_455
C8 H6C 3.5265 no . 2_567
C8 H7B 3.3961 no . 2_677
C8 H8A 3.2840 no . 2_577
C8 H8C 3.2960 no . 2_567
H2 S1 3.2605 no . 1_455
H2 S1 3.1420 no . 2_566
H2 N1 3.3942 no . 2_566
H2 C1 3.3467 no . 2_566
H2 C4 3.2058 no . 1_455
H2 C4 3.2827 no . 2_566
H2 H4A 2.5912 no . 1_455
H2 H4B 2.9383 no . 1_455
H2 H4B 2.4610 no . 2_566
H2 H5B 3.5900 no . 1_565
H3 S1 3.0151 no . 1_455
H3 C5 3.3214 no . 1_565
H3 H4A 2.9252 no . 1_455
H3 H5B 2.4826 no . 1_565
H3 H5C 3.3605 no . 1_565
H3 H6A 2.8591 no . 1_455
H4A C2 3.0715 no . 1_655
H4A C3 3.2389 no . 1_655
H4A C5 3.4527 no . 1_655
H4A H2 2.5912 no . 1_655
H4A H3 2.9252 no . 1_655
H4A H5A 2.5244 no . 1_655
H4A H7A 3.0767 no . 1_545
H4A H7C 3.2191 no . 1_545
H4B S1 3.1005 no . 2_666
H4B C2 3.2097 no . 2_566
H4B C5 3.5668 no . 2_556
H4B H2 2.9383 no . 1_655
H4B H2 2.4610 no . 2_566
H4B H4B 3.5479 no . 2_666
H4B H4C 3.5738 no . 2_556
H4B H5A 3.2590 no . 1_655
H4B H5C 2.6742 no . 2_556
H4C S1 3.1777 no . 1_545
H4C C2 3.4291 no . 1_545
H4C C3 3.4667 no . 1_545
H4C C7 3.5568 no . 1_545
H4C H4B 3.5738 no . 2_556
H4C H5A 3.1588 no . 1_655
H4C H5C 2.8809 no . 2_556
H4C H7A 3.0287 no . 1_545
H4C H7C 3.3310 no . 1_545
H5A S1 3.4889 no . 1_445
H5A C4 3.1394 no . 1_455
H5A H4A 2.5244 no . 1_455
H5A H4B 3.2590 no . 1_455
H5A H4C 3.1588 no . 1_455
H5A H7A 2.9451 no . 1_445
H5B S1 3.3377 no . 1_445
H5B C2 3.5353 no . 1_545
H5B C3 2.9357 no . 1_545
H5B H2 3.5900 no . 1_545
H5B H3 2.4826 no . 1_545
H5B H7A 3.1944 no . 1_445
H5B H7C 3.1154 no . 1_545
H5C S1 2.9157 no . 1_445
H5C S1 3.2974 no . 2_566
H5C C4 3.2232 no . 2_556
H5C H3 3.3605 no . 1_545
H5C H4B 2.6742 no . 2_556
H5C H4C 2.8809 no . 2_556
H6A C3 3.5969 no . 1_655
H6A H3 2.8591 no . 1_655
H6A H7C 2.9755 no . 1_545
H6A H8A 3.2311 no . 1_655
H6A H8C 3.2065 no . 1_655
H6B C7 3.5316 no . 1_545
H6B C8 3.4282 no . 2_567
H6B H7C 2.5538 no . 1_545
H6B H8B 2.9855 no . 2_567
H6B H8C 3.0992 no . 2_567
H6C C8 3.4522 no . 1_655
H6C C8 3.5265 no . 2_567
H6C H6C 2.9297 no . 2_667
H6C H7B 3.4532 no . 2_677
H6C H7C 3.1810 no . 1_545
H6C H8A 3.0467 no . 1_655
H6C H8B 3.5168 no . 2_567
H6C H8C 2.9468 no . 1_655
H6C H8C 2.8249 no . 2_567
H7A C4 3.4990 no . 1_565
H7A C5 3.4842 no . 1_665
H7A H4A 3.0767 no . 1_565
H7A H4C 3.0287 no . 1_565
H7A H5A 2.9451 no . 1_665
H7A H5B 3.1944 no . 1_665
H7A H8B 3.5990 no . 2_677
H7B C8 3.3961 no . 2_677
H7B H6C 3.4532 no . 2_677
H7B H7B 2.8600 no . 2_677
H7B H8A 3.2687 no . 1_655
H7B H8B 2.4943 no . 2_677
H7C C6 3.0654 no . 1_565
H7C H4A 3.2191 no . 1_565
H7C H4C 3.3310 no . 1_565
H7C H5B 3.1154 no . 1_565
H7C H6A 2.9755 no . 1_565
H7C H6B 2.5538 no . 1_565
H7C H6C 3.1810 no . 1_565
H8A C6 3.5617 no . 1_455
H8A C8 3.2840 no . 2_577
H8A H6A 3.2311 no . 1_455
H8A H6C 3.0467 no . 1_455
H8A H7B 3.2687 no . 1_455
H8A H8A 2.8510 no . 2_577
H8A H8B 2.8189 no . 2_577
H8B C7 3.4001 no . 2_677
H8B H6B 2.9855 no . 2_567
H8B H6C 3.5168 no . 2_567
H8B H7A 3.5990 no . 2_677
H8B H7B 2.4943 no . 2_677
H8B H8A 2.8189 no . 2_577
H8B H8B 3.5897 no . 2_577
H8B H8C 2.9157 no . 2_567
H8C C6 3.5278 no . 1_455
H8C C6 3.3350 no . 2_567
H8C C8 3.2960 no . 2_567
H8C H6A 3.2065 no . 1_455
H8C H6B 3.0992 no . 2_567
H8C H6C 2.9468 no . 1_455
H8C H6C 2.8249 no . 2_567
H8C H8B 2.9157 no . 2_567
H8C H8C 2.9128 no . 2_567

#==============================================================================

_shelx_title                     ' KA141129a'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            88.32
_reflns_d_resolution_high        0.8410

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_shelx_F_squared_multiplier      1.000


#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
(Z)-N,N-diethyl-3-(tert-butylditrimethylsilyl)prop-2-enethioamide
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
