#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:08:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178738 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/49/4084956.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4084956
loop_
_publ_author_name
'Su, Ching-Kai'
'Chuang, Hui-Ju'
'Li, Chen-Yu'
'Yu, Chun-Yue'
'Ko, Bao-Tsan'
'Chen, Jhy-Der'
'Chen, Ming-Jen'
_publ_section_title
;
 Oxo-Bridged Bimetallic Group 4 Complexes Bearing Amine-Bis(benzotriazole
 phenolate) Derivatives as Bifunctional Catalysts for Ring-Opening
 Polymerization of Lactide and Copolymerization of Carbon Dioxide with
 Cyclohexene Oxide
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7091
_journal_paper_doi               10.1021/om500784a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C70 H78 N16 O7 Ti2, 6(C H2 Cl2)'
_chemical_formula_sum            'C76 H90 Cl12 N16 O7 Ti2'
_chemical_formula_weight         1860.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.054(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0223(6)
_cell_length_b                   18.0893(5)
_cell_length_c                   23.1113(6)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.25
_cell_volume                     8533.1(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38497
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1225P)²+34.8904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2442
_reflns_number_gt                6227
_reflns_number_total             10504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500784a_si_002.cif
_cod_data_source_block           kyle26_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084955--4084959.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti 0.45890(4) 0.16304(4) 0.16537(3) 0.01521(19) Uani 1 1 d .
O1 O 0.40269(15) 0.08069(15) 0.16071(13) 0.0175(6) Uani 1 1 d .
O2 O 0.49025(15) 0.25861(15) 0.15346(14) 0.0194(6) Uani 1 1 d .
O3 O 0.51157(16) 0.10884(16) 0.13836(14) 0.0223(7) Uani 1 1 d .
O4 O 0.5000 0.1648(2) 0.2500 0.0156(8) Uani 1 2 d S
N1 N 0.3861(2) -0.1176(2) 0.16752(19) 0.0278(9) Uani 1 1 d .
N2 N 0.35351(18) -0.06125(19) 0.13315(17) 0.0205(8) Uani 1 1 d .
N3 N 0.3498(2) -0.0578(2) 0.07438(18) 0.0281(9) Uani 1 1 d .
N4 N 0.61052(18) 0.31376(19) 0.15038(17) 0.0198(8) Uani 1 1 d .
N5 N 0.56394(18) 0.36129(19) 0.11746(16) 0.0178(7) Uani 1 1 d .
N6 N 0.5699(2) 0.3913(2) 0.06651(17) 0.0243(9) Uani 1 1 d .
N7 N 0.37215(17) 0.22911(19) 0.17383(16) 0.0171(7) Uani 1 1 d .
N8 N 0.38773(18) 0.1850(2) 0.06025(17) 0.0226(8) Uani 1 1 d .
C1 C 0.3491(2) 0.0643(2) 0.17153(18) 0.0164(8) Uani 1 1 d .
C2 C 0.3225(2) -0.0074(2) 0.15861(19) 0.0186(9) Uani 1 1 d .
C3 C 0.2700(2) -0.0286(2) 0.1732(2) 0.0218(9) Uani 1 1 d .
H3B H 0.2544 -0.0780 0.1652 0.026 Uiso 1 1 calc R
C4 C 0.2394(2) 0.0206(2) 0.1992(2) 0.0232(10) Uani 1 1 d .
C5 C 0.2641(2) 0.0924(2) 0.2097(2) 0.0199(9) Uani 1 1 d .
H5A H 0.2430 0.1279 0.2260 0.024 Uiso 1 1 calc R
C6 C 0.3184(2) 0.1141(2) 0.19708(19) 0.0183(9) Uani 1 1 d .
C7 C 0.3472(2) 0.1900(2) 0.2181(2) 0.0194(9) Uani 1 1 d .
H7A H 0.3133 0.2213 0.2243 0.023 Uiso 1 1 calc R
H7B H 0.3838 0.1851 0.2591 0.023 Uiso 1 1 calc R
C8 C 0.3959(2) 0.3021(2) 0.2057(2) 0.0190(9) Uani 1 1 d .
H8A H 0.3577 0.3281 0.2087 0.023 Uiso 1 1 calc R
H8B H 0.4264 0.2915 0.2489 0.023 Uiso 1 1 calc R
C9 C 0.4296(2) 0.3544(2) 0.1775(2) 0.0179(9) Uani 1 1 d .
C10 C 0.4780(2) 0.3299(2) 0.15625(19) 0.0178(9) Uani 1 1 d .
C11 C 0.5131(2) 0.3835(2) 0.13759(19) 0.0189(9) Uani 1 1 d .
C12 C 0.5000(2) 0.4586(2) 0.1391(2) 0.0213(9) Uani 1 1 d .
H12A H 0.5240 0.4933 0.1252 0.026 Uiso 1 1 calc R
C13 C 0.4532(2) 0.4833(2) 0.1603(2) 0.0235(10) Uani 1 1 d .
C14 C 0.4182(2) 0.4306(2) 0.1791(2) 0.0230(10) Uani 1 1 d .
H14A H 0.3853 0.4468 0.1935 0.028 Uiso 1 1 calc R
C15 C 0.4061(2) -0.1547(3) 0.1271(2) 0.0283(11) Uani 1 1 d .
C16 C 0.4434(3) -0.2210(3) 0.1359(3) 0.0426(14) Uani 1 1 d .
H16A H 0.4585 -0.2470 0.1745 0.051 Uiso 1 1 calc R
C17 C 0.4562(3) -0.2449(3) 0.0862(4) 0.0497(17) Uani 1 1 d .
H17A H 0.4816 -0.2885 0.0905 0.060 Uiso 1 1 calc R
C18 C 0.4334(3) -0.2078(3) 0.0281(3) 0.0468(16) Uani 1 1 d .
H18A H 0.4435 -0.2274 -0.0054 0.056 Uiso 1 1 calc R
C19 C 0.3974(3) -0.1448(3) 0.0189(3) 0.0405(14) Uani 1 1 d .
H19A H 0.3820 -0.1201 -0.0202 0.049 Uiso 1 1 calc R
C20 C 0.3838(2) -0.1177(2) 0.0700(2) 0.0271(10) Uani 1 1 d .
C21 C 0.1812(3) -0.0021(3) 0.2147(3) 0.0323(11) Uani 1 1 d .
H21A H 0.1813 0.0259 0.2511 0.048 Uiso 1 1 calc R
H21B H 0.1839 -0.0551 0.2242 0.048 Uiso 1 1 calc R
H21C H 0.1406 0.0081 0.1790 0.048 Uiso 1 1 calc R
C22 C 0.4407(3) 0.5650(3) 0.1650(3) 0.0382(13) Uani 1 1 d .
H22A H 0.4820 0.5923 0.1757 0.057 Uiso 1 1 calc R
H22B H 0.4230 0.5729 0.1976 0.057 Uiso 1 1 calc R
H22C H 0.4092 0.5827 0.1249 0.057 Uiso 1 1 calc R
C23 C 0.6508(2) 0.3119(2) 0.1180(2) 0.0207(9) Uani 1 1 d .
C24 C 0.7090(3) 0.2726(3) 0.1297(2) 0.0299(11) Uani 1 1 d .
H24A H 0.7261 0.2403 0.1645 0.036 Uiso 1 1 calc R
C25 C 0.7403(3) 0.2825(3) 0.0893(3) 0.0331(12) Uani 1 1 d .
H25A H 0.7800 0.2566 0.0963 0.040 Uiso 1 1 calc R
C26 C 0.7152(3) 0.3304(3) 0.0369(3) 0.0351(12) Uani 1 1 d .
H26A H 0.7383 0.3355 0.0097 0.042 Uiso 1 1 calc R
C27 C 0.6584(3) 0.3695(3) 0.0247(2) 0.0340(12) Uani 1 1 d .
H27A H 0.6418 0.4015 -0.0103 0.041 Uiso 1 1 calc R
C28 C 0.6251(2) 0.3603(2) 0.0666(2) 0.0240(10) Uani 1 1 d .
C29 C 0.3187(2) 0.2396(2) 0.1124(2) 0.0213(9) Uani 1 1 d .
H29A H 0.2931 0.2841 0.1137 0.026 Uiso 1 1 calc R
H29B H 0.2889 0.1964 0.1029 0.026 Uiso 1 1 calc R
C30 C 0.3460(2) 0.2485(3) 0.0612(2) 0.0269(10) Uani 1 1 d .
H30A H 0.3093 0.2527 0.0203 0.032 Uiso 1 1 calc R
H30B H 0.3721 0.2946 0.0684 0.032 Uiso 1 1 calc R
C31 C 0.3471(3) 0.1214(3) 0.0307(2) 0.0326(12) Uani 1 1 d .
H31A H 0.3191 0.1340 -0.0123 0.049 Uiso 1 1 calc R
H31B H 0.3197 0.1079 0.0541 0.049 Uiso 1 1 calc R
H31C H 0.3753 0.0795 0.0305 0.049 Uiso 1 1 calc R
C32 C 0.4254(3) 0.2062(3) 0.0221(2) 0.0359(12) Uani 1 1 d .
H32A H 0.3955 0.2246 -0.0184 0.054 Uiso 1 1 calc R
H32B H 0.4491 0.1630 0.0159 0.054 Uiso 1 1 calc R
H32C H 0.4568 0.2451 0.0436 0.054 Uiso 1 1 calc R
C33 C 0.5191(4) 0.0325(3) 0.1266(3) 0.0527(17) Uani 1 1 d .
H33A H 0.4737 0.0127 0.1054 0.063 Uiso 1 1 calc R
C34 C 0.5507(6) 0.0233(5) 0.0828(4) 0.088(3) Uani 1 1 d .
H34A H 0.5269 0.0516 0.0448 0.132 Uiso 1 1 calc R
H34B H 0.5508 -0.0292 0.0723 0.132 Uiso 1 1 calc R
H34C H 0.5959 0.0413 0.1014 0.132 Uiso 1 1 calc R
C35 C 0.5482(4) -0.0099(3) 0.1847(3) 0.0590(19) Uani 1 1 d .
H35A H 0.5222 -0.0025 0.2106 0.088 Uiso 1 1 calc R
H35B H 0.5931 0.0071 0.2075 0.088 Uiso 1 1 calc R
H35C H 0.5486 -0.0625 0.1749 0.088 Uiso 1 1 calc R
C1S C 0.1227(3) 0.2953(3) 0.2107(3) 0.0416(14) Uani 1 1 d .
H1SA H 0.0825 0.3038 0.1734 0.050 Uiso 1 1 calc R
H1SB H 0.1246 0.3336 0.2420 0.050 Uiso 1 1 calc R
Cl1S Cl 0.11885(9) 0.20634(8) 0.24210(8) 0.0503(4) Uani 1 1 d .
Cl2S Cl 0.19011(11) 0.30393(11) 0.19058(12) 0.0762(6) Uani 1 1 d .
C2S C 0.2585(4) 0.5074(3) 0.0806(3) 0.0540(17) Uani 1 1 d .
H2SA H 0.2276 0.5068 0.0365 0.065 Uiso 1 1 calc R
H2SB H 0.3024 0.4931 0.0817 0.065 Uiso 1 1 calc R
Cl3S Cl 0.23266(10) 0.44317(10) 0.12394(8) 0.0609(5) Uani 1 1 d .
Cl4S Cl 0.26214(11) 0.59725(9) 0.11151(9) 0.0661(5) Uani 1 1 d .
C3S C 0.0963(3) 0.0715(3) 0.0281(3) 0.0371(12) Uani 1 1 d .
H3SA H 0.0625 0.0879 -0.0120 0.045 Uiso 1 1 calc R
H3SB H 0.0860 0.0201 0.0358 0.045 Uiso 1 1 calc R
Cl5S Cl 0.17367(8) 0.07394(8) 0.02240(7) 0.0442(4) Uani 1 1 d .
Cl6S Cl 0.09336(8) 0.12863(8) 0.08853(7) 0.0473(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O3 Ti1 O4 104.91(12) .
O3 Ti1 O1 92.52(13) .
O4 Ti1 O1 97.15(13) .
O3 Ti1 O2 97.33(14) .
O4 Ti1 O2 94.44(14) .
O1 Ti1 O2 162.34(13) .
O3 Ti1 N7 165.18(14) .
O4 Ti1 N7 89.61(11) .
O1 Ti1 N7 82.54(12) .
O2 Ti1 N7 84.27(13) .
O3 Ti1 N8 90.00(14) .
O4 Ti1 N8 164.83(13) .
O1 Ti1 N8 84.74(13) .
O2 Ti1 N8 80.65(13) .
N7 Ti1 N8 75.68(13) .
C1 O1 Ti1 139.9(3) .
C10 O2 Ti1 141.2(3) .
C33 O3 Ti1 136.7(4) .
Ti1 O4 Ti1 177.9(2) 2_655
N2 N1 C15 102.2(4) .
N1 N2 N3 117.4(4) .
N1 N2 C2 120.7(4) .
N3 N2 C2 121.9(4) .
N2 N3 C20 102.5(4) .
N5 N4 C23 102.9(3) .
N4 N5 N6 116.8(4) .
N4 N5 C11 121.7(3) .
N6 N5 C11 121.3(3) .
C28 N6 N5 102.6(4) .
C29 N7 C8 111.2(3) .
C29 N7 C7 110.6(3) .
C8 N7 C7 103.1(3) .
C29 N7 Ti1 111.7(3) .
C8 N7 Ti1 110.2(2) .
C7 N7 Ti1 109.7(2) .
C31 N8 C32 108.0(4) .
C31 N8 C30 110.2(4) .
C32 N8 C30 107.5(4) .
C31 N8 Ti1 113.5(3) .
C32 N8 Ti1 110.6(3) .
C30 N8 Ti1 106.8(3) .
O1 C1 C6 123.1(4) .
O1 C1 C2 119.5(4) .
C6 C1 C2 117.4(4) .
C3 C2 C1 121.7(4) .
C3 C2 N2 118.9(4) .
C1 C2 N2 119.3(4) .
C2 C3 C4 121.3(4) .
C2 C3 H3B 119.4 .
C4 C3 H3B 119.4 .
C3 C4 C5 117.0(4) .
C3 C4 C21 121.5(4) .
C5 C4 C21 121.5(4) .
C6 C5 C4 122.4(4) .
C6 C5 H5A 118.8 .
C4 C5 H5A 118.8 .
C1 C6 C5 120.2(4) .
C1 C6 C7 121.0(4) .
C5 C6 C7 118.5(4) .
N7 C7 C6 115.0(3) .
N7 C7 H7A 108.5 .
C6 C7 H7A 108.5 .
N7 C7 H7B 108.5 .
C6 C7 H7B 108.5 .
H7A C7 H7B 107.5 .
C9 C8 N7 118.7(4) .
C9 C8 H8A 107.6 .
N7 C8 H8A 107.6 .
C9 C8 H8B 107.6 .
N7 C8 H8B 107.6 .
H8A C8 H8B 107.1 .
C10 C9 C14 119.2(4) .
C10 C9 C8 121.2(4) .
C14 C9 C8 119.2(4) .
O2 C10 C9 121.5(4) .
O2 C10 C11 120.7(4) .
C9 C10 C11 117.8(4) .
C12 C11 C10 121.6(4) .
C12 C11 N5 118.6(4) .
C10 C11 N5 119.8(4) .
C13 C12 C11 121.1(4) .
C13 C12 H12A 119.5 .
C11 C12 H12A 119.5 .
C12 C13 C14 117.8(4) .
C12 C13 C22 121.6(4) .
C14 C13 C22 120.6(4) .
C13 C14 C9 122.5(4) .
C13 C14 H14A 118.7 .
C9 C14 H14A 118.7 .
N1 C15 C20 109.0(4) .
N1 C15 C16 129.7(5) .
C20 C15 C16 121.2(5) .
C17 C16 C15 116.1(6) .
C17 C16 H16A 121.9 .
C15 C16 H16A 121.9 .
C16 C17 C18 122.8(6) .
C16 C17 H17A 118.6 .
C18 C17 H17A 118.6 .
C19 C18 C17 121.7(5) .
C19 C18 H18A 119.2 .
C17 C18 H18A 119.2 .
C18 C19 C20 117.1(6) .
C18 C19 H19A 121.4 .
C20 C19 H19A 121.4 .
N3 C20 C15 108.8(4) .
N3 C20 C19 130.1(5) .
C15 C20 C19 121.1(5) .
C4 C21 H21A 109.5 .
C4 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C4 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C13 C22 H22A 109.5 .
C13 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C13 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
N4 C23 C24 130.2(4) .
N4 C23 C28 108.1(4) .
C24 C23 C28 121.7(4) .
C25 C24 C23 117.5(5) .
C25 C24 H24A 121.3 .
C23 C24 H24A 121.3 .
C24 C25 C26 121.9(5) .
C24 C25 H25A 119.1 .
C26 C25 H25A 119.1 .
C27 C26 C25 121.6(5) .
C27 C26 H26A 119.2 .
C25 C26 H26A 119.2 .
C26 C27 C28 117.5(5) .
C26 C27 H27A 121.2 .
C28 C27 H27A 121.2 .
N6 C28 C23 109.7(4) .
N6 C28 C27 130.5(5) .
C23 C28 C27 119.9(5) .
N7 C29 C30 110.8(4) .
N7 C29 H29A 109.5 .
C30 C29 H29A 109.5 .
N7 C29 H29B 109.5 .
C30 C29 H29B 109.5 .
H29A C29 H29B 108.1 .
N8 C30 C29 111.0(4) .
N8 C30 H30A 109.4 .
C29 C30 H30A 109.4 .
N8 C30 H30B 109.4 .
C29 C30 H30B 109.4 .
H30A C30 H30B 108.0 .
N8 C31 H31A 109.5 .
N8 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
N8 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
N8 C32 H32A 109.5 .
N8 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
N8 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
O3 C33 C34 111.5(6) .
O3 C33 C35 111.9(5) .
C34 C33 C35 115.1(6) .
O3 C33 H33A 105.9 .
C34 C33 H33A 105.9 .
C35 C33 H33A 105.9 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
Cl2S C1S Cl1S 111.7(3) .
Cl2S C1S H1SA 109.3 .
Cl1S C1S H1SA 109.3 .
Cl2S C1S H1SB 109.3 .
Cl1S C1S H1SB 109.3 .
H1SA C1S H1SB 107.9 .
Cl3S C2S Cl4S 110.6(4) .
Cl3S C2S H2SA 109.5 .
Cl4S C2S H2SA 109.5 .
Cl3S C2S H2SB 109.5 .
Cl4S C2S H2SB 109.5 .
H2SA C2S H2SB 108.1 .
Cl6S C3S Cl5S 111.7(3) .
Cl6S C3S H3SA 109.3 .
Cl5S C3S H3SA 109.3 .
Cl6S C3S H3SB 109.3 .
Cl5S C3S H3SB 109.3 .
H3SA C3S H3SB 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O3 1.800(3) .
Ti1 O4 1.8211(7) .
Ti1 O1 1.914(3) .
Ti1 O2 1.919(3) .
Ti1 N7 2.323(4) .
Ti1 N8 2.379(4) .
O1 C1 1.329(5) .
O2 C10 1.324(5) .
O3 C33 1.429(6) .
O4 Ti1 1.8211(7) 2_655
N1 N2 1.326(5) .
N1 C15 1.351(6) .
N2 N3 1.331(5) .
N2 C2 1.436(6) .
N3 C20 1.345(6) .
N4 N5 1.336(5) .
N4 C23 1.359(6) .
N5 N6 1.347(5) .
N5 C11 1.422(6) .
N6 C28 1.339(6) .
N7 C29 1.477(5) .
N7 C8 1.506(5) .
N7 C7 1.508(5) .
N8 C31 1.460(6) .
N8 C32 1.469(6) .
N8 C30 1.477(6) .
C1 C6 1.384(6) .
C1 C2 1.408(6) .
C2 C3 1.376(6) .
C3 C4 1.382(7) .
C3 H3B 0.9500 .
C4 C5 1.394(6) .
C4 C21 1.513(7) .
C5 C6 1.390(6) .
C5 H5A 0.9500 .
C6 C7 1.515(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.495(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.402(6) .
C9 C14 1.402(6) .
C10 C11 1.405(6) .
C11 C12 1.391(6) .
C12 C13 1.373(7) .
C12 H12A 0.9500 .
C13 C14 1.394(7) .
C13 C22 1.516(6) .
C14 H14A 0.9500 .
C15 C20 1.395(7) .
C15 C16 1.425(7) .
C16 C17 1.352(9) .
C16 H16A 0.9500 .
C17 C18 1.415(10) .
C17 H17A 0.9500 .
C18 C19 1.358(9) .
C18 H18A 0.9500 .
C19 C20 1.408(7) .
C19 H19A 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.401(7) .
C23 C28 1.412(6) .
C24 C25 1.365(7) .
C24 H24A 0.9500 .
C25 C26 1.421(8) .
C25 H25A 0.9500 .
C26 C27 1.370(8) .
C26 H26A 0.9500 .
C27 C28 1.425(7) .
C27 H27A 0.9500 .
C29 C30 1.523(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.437(10) .
C33 C35 1.469(9) .
C33 H33A 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C1S Cl2S 1.721(6) .
C1S Cl1S 1.781(6) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl3S 1.762(7) .
C2S Cl4S 1.766(6) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S Cl6S 1.758(6) .
C3S Cl5S 1.759(6) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
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_4
O3 Ti1 O1 C1 179.5(4) .
O4 Ti1 O1 C1 74.1(4) .
O2 Ti1 O1 C1 -56.5(7) .
N7 Ti1 O1 C1 -14.5(4) .
N8 Ti1 O1 C1 -90.7(4) .
O3 Ti1 O2 C10 173.7(4) .
O4 Ti1 O2 C10 -80.6(4) .
O1 Ti1 O2 C10 50.3(7) .
N7 Ti1 O2 C10 8.5(4) .
N8 Ti1 O2 C10 84.9(4) .
O4 Ti1 O3 C33 89.0(5) .
O1 Ti1 O3 C33 -9.1(5) .
O2 Ti1 O3 C33 -174.4(5) .
N7 Ti1 O3 C33 -79.1(7) .
N8 Ti1 O3 C33 -93.8(5) .
O3 Ti1 O4 Ti1 -56.05(11) 2_655
O1 Ti1 O4 Ti1 38.50(9) 2_655
O2 Ti1 O4 Ti1 -154.86(10) 2_655
N7 Ti1 O4 Ti1 120.92(9) 2_655
N8 Ti1 O4 Ti1 134.8(5) 2_655
C15 N1 N2 N3 0.3(5) .
C15 N1 N2 C2 179.0(4) .
N1 N2 N3 C20 -0.4(5) .
C2 N2 N3 C20 -179.2(4) .
C23 N4 N5 N6 -0.3(5) .
C23 N4 N5 C11 -175.9(4) .
N4 N5 N6 C28 0.0(5) .
C11 N5 N6 C28 175.6(4) .
O3 Ti1 N7 C29 -8.1(7) .
O4 Ti1 N7 C29 -176.6(3) .
O1 Ti1 N7 C29 -79.3(3) .
O2 Ti1 N7 C29 88.9(3) .
N8 Ti1 N7 C29 7.1(3) .
O3 Ti1 N7 C8 -132.3(5) .
O4 Ti1 N7 C8 59.2(3) .
O1 Ti1 N7 C8 156.5(3) .
O2 Ti1 N7 C8 -35.3(3) .
N8 Ti1 N7 C8 -117.1(3) .
O3 Ti1 N7 C7 114.8(5) .
O4 Ti1 N7 C7 -53.7(3) .
O1 Ti1 N7 C7 43.6(2) .
O2 Ti1 N7 C7 -148.2(3) .
N8 Ti1 N7 C7 130.0(3) .
O3 Ti1 N8 C31 75.4(3) .
O4 Ti1 N8 C31 -115.0(5) .
O1 Ti1 N8 C31 -17.1(3) .
O2 Ti1 N8 C31 172.9(3) .
N7 Ti1 N8 C31 -100.7(3) .
O3 Ti1 N8 C32 -46.2(3) .
O4 Ti1 N8 C32 123.4(5) .
O1 Ti1 N8 C32 -138.7(3) .
O2 Ti1 N8 C32 51.3(3) .
N7 Ti1 N8 C32 137.7(3) .
O3 Ti1 N8 C30 -162.9(3) .
O4 Ti1 N8 C30 6.6(7) .
O1 Ti1 N8 C30 104.6(3) .
O2 Ti1 N8 C30 -65.5(3) .
N7 Ti1 N8 C30 21.0(3) .
Ti1 O1 C1 C6 -4.4(7) .
Ti1 O1 C1 C2 177.7(3) .
O1 C1 C2 C3 175.2(4) .
C6 C1 C2 C3 -2.8(6) .
O1 C1 C2 N2 -0.8(6) .
C6 C1 C2 N2 -178.9(4) .
N1 N2 C2 C3 -67.2(5) .
N3 N2 C2 C3 111.5(5) .
N1 N2 C2 C1 108.9(5) .
N3 N2 C2 C1 -72.4(5) .
C1 C2 C3 C4 2.4(7) .
N2 C2 C3 C4 178.5(4) .
C2 C3 C4 C5 0.2(6) .
C2 C3 C4 C21 179.4(4) .
C3 C4 C5 C6 -2.3(7) .
C21 C4 C5 C6 178.5(4) .
O1 C1 C6 C5 -177.3(4) .
C2 C1 C6 C5 0.7(6) .
O1 C1 C6 C7 -3.8(6) .
C2 C1 C6 C7 174.2(4) .
C4 C5 C6 C1 1.9(7) .
C4 C5 C6 C7 -171.8(4) .
C29 N7 C7 C6 59.8(5) .
C8 N7 C7 C6 178.8(4) .
Ti1 N7 C7 C6 -63.7(4) .
C1 C6 C7 N7 43.6(6) .
C5 C6 C7 N7 -142.8(4) .
C29 N7 C8 C9 -66.4(5) .
C7 N7 C8 C9 175.1(4) .
Ti1 N7 C8 C9 58.1(4) .
N7 C8 C9 C10 -45.2(6) .
N7 C8 C9 C14 142.2(4) .
Ti1 O2 C10 C9 5.2(7) .
Ti1 O2 C10 C11 -174.6(3) .
C14 C9 C10 O2 -179.5(4) .
C8 C9 C10 O2 8.0(6) .
C14 C9 C10 C11 0.3(6) .
C8 C9 C10 C11 -172.2(4) .
O2 C10 C11 C12 178.8(4) .
C9 C10 C11 C12 -1.0(6) .
O2 C10 C11 N5 -2.2(6) .
C9 C10 C11 N5 178.1(4) .
N4 N5 C11 C12 130.4(4) .
N6 N5 C11 C12 -44.9(6) .
N4 N5 C11 C10 -48.7(6) .
N6 N5 C11 C10 136.0(4) .
C10 C11 C12 C13 1.5(7) .
N5 C11 C12 C13 -177.6(4) .
C11 C12 C13 C14 -1.2(7) .
C11 C12 C13 C22 177.0(4) .
C12 C13 C14 C9 0.6(7) .
C22 C13 C14 C9 -177.7(4) .
C10 C9 C14 C13 -0.1(7) .
C8 C9 C14 C13 172.6(4) .
N2 N1 C15 C20 0.0(5) .
N2 N1 C15 C16 -179.7(5) .
N1 C15 C16 C17 -179.7(5) .
C20 C15 C16 C17 0.7(8) .
C15 C16 C17 C18 -1.1(9) .
C16 C17 C18 C19 0.6(9) .
C17 C18 C19 C20 0.2(8) .
N2 N3 C20 C15 0.4(5) .
N2 N3 C20 C19 179.6(5) .
N1 C15 C20 N3 -0.2(6) .
C16 C15 C20 N3 179.5(5) .
N1 C15 C20 C19 -179.6(4) .
C16 C15 C20 C19 0.1(8) .
C18 C19 C20 N3 -179.8(5) .
C18 C19 C20 C15 -0.6(8) .
N5 N4 C23 C24 179.1(4) .
N5 N4 C23 C28 0.5(4) .
N4 C23 C24 C25 -178.8(4) .
C28 C23 C24 C25 -0.3(7) .
C23 C24 C25 C26 -0.3(7) .
C24 C25 C26 C27 0.5(8) .
C25 C26 C27 C28 -0.1(7) .
N5 N6 C28 C23 0.3(5) .
N5 N6 C28 C27 -179.7(5) .
N4 C23 C28 N6 -0.5(5) .
C24 C23 C28 N6 -179.3(4) .
N4 C23 C28 C27 179.4(4) .
C24 C23 C28 C27 0.7(7) .
C26 C27 C28 N6 179.5(5) .
C26 C27 C28 C23 -0.4(7) .
C8 N7 C29 C30 89.5(4) .
C7 N7 C29 C30 -156.6(4) .
Ti1 N7 C29 C30 -34.2(4) .
C31 N8 C30 C29 77.1(5) .
C32 N8 C30 C29 -165.3(4) .
Ti1 N8 C30 C29 -46.6(4) .
N7 C29 C30 N8 55.9(5) .
Ti1 O3 C33 C34 156.7(6) .
Ti1 O3 C33 C35 -72.9(8) .
