# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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__CPs36Cy2NHC
_database_code_depnum_ccdc_archive 'CCDC 1403201'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

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

# CHEMICAL DATA

_chemical_formula_sum            'C25 H41 Cl2 N3 Ti '
_chemical_formula_moiety         'C25 H41 Cl2 N3 Ti '
_chemical_formula_weight         502.42
_chemical_melting_point          ?

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

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   8.5977(3)
_cell_length_b                   15.5686(4)
_cell_length_c                   20.0179(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.7144(8)
_cell_angle_gamma                90.0000
_cell_volume                     2603.07(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19421
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.00
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.802

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            25348
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_theta_max         27.46
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_ambient_temperature      123.1

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

# 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             5923
_reflns_number_gt                5477
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0750
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5923
_refine_ls_number_parameters     281
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0284P)²+1.6131P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti(1) Ti 0.66692(3) 0.027061(14) 0.278692(11) 0.01134(6) Uani 1.00 1 d . . .
Cl(1) Cl 0.62341(4) -0.06100(2) 0.182936(17) 0.01842(7) Uani 1.00 1 d . . .
Cl(2) Cl 0.83111(4) -0.05538(2) 0.362405(18) 0.02318(8) Uani 1.00 1 d . . .
N(1) N 0.79655(14) 0.10641(7) 0.25785(6) 0.0148(2) Uani 1.00 1 d . . .
N(2) N 0.96764(14) 0.22765(7) 0.28193(6) 0.0159(2) Uani 1.00 1 d . . .
N(3) N 0.86556(16) 0.19285(8) 0.17303(6) 0.0240(2) Uani 1.00 1 d . . .
C(1) C 0.54132(17) 0.08735(9) 0.35989(7) 0.0170(2) Uani 1.00 1 d . . .
C(2) C 0.51416(17) 0.14343(8) 0.30246(7) 0.0177(2) Uani 1.00 1 d . . .
C(3) C 0.41925(16) 0.09900(9) 0.24518(7) 0.0172(2) Uani 1.00 1 d . . .
C(4) C 0.38131(16) 0.01663(8) 0.26836(7) 0.0161(2) Uani 1.00 1 d . . .
C(5) C 0.45731(16) 0.00916(9) 0.33863(7) 0.0162(2) Uani 1.00 1 d . . .
C(6) C 0.63456(19) 0.10820(11) 0.43155(8) 0.0259(3) Uani 1.00 1 d . . .
C(7) C 0.5669(2) 0.23512(9) 0.30235(9) 0.0277(3) Uani 1.00 1 d . . .
C(8) C 0.3610(2) 0.13320(10) 0.17337(8) 0.0269(3) Uani 1.00 1 d . . .
C(9) C 0.26875(18) -0.04753(10) 0.22651(8) 0.0237(3) Uani 1.00 1 d . . .
C(10) C 0.4441(2) -0.06621(10) 0.38370(8) 0.0255(3) Uani 1.00 1 d . . .
C(11) C 0.87143(16) 0.17183(8) 0.23879(7) 0.0145(2) Uani 1.00 1 d . . .
C(12) C 1.05967(18) 0.27931(9) 0.24371(7) 0.0204(2) Uani 1.00 1 d . . .
C(13) C 0.96450(18) 0.26819(9) 0.16889(7) 0.0191(2) Uani 1.00 1 d . . .
C(14) C 1.01992(16) 0.20937(8) 0.35557(7) 0.0147(2) Uani 1.00 1 d . . .
C(15) C 1.15012(18) 0.14062(9) 0.37187(7) 0.0204(2) Uani 1.00 1 d . . .
C(16) C 1.19157(19) 0.12041(9) 0.44883(7) 0.0234(3) Uani 1.00 1 d . . .
C(17) C 1.24218(19) 0.20124(10) 0.49162(7) 0.0238(3) Uani 1.00 1 d . . .
C(18) C 1.1147(2) 0.27100(10) 0.47356(7) 0.0241(3) Uani 1.00 1 d . . .
C(19) C 1.07254(19) 0.29135(9) 0.39640(7) 0.0206(2) Uani 1.00 1 d . . .
C(20) C 0.78004(17) 0.14142(9) 0.11474(7) 0.0176(2) Uani 1.00 1 d . . .
C(21) C 0.89145(19) 0.07685(10) 0.09257(8) 0.0236(3) Uani 1.00 1 d . . .
C(22) C 0.7994(2) 0.02122(10) 0.03344(8) 0.0263(3) Uani 1.00 1 d . . .
C(23) C 0.7124(2) 0.07658(11) -0.02673(8) 0.0274(3) Uani 1.00 1 d . . .
C(24) C 0.60295(19) 0.14152(10) -0.00416(8) 0.0263(3) Uani 1.00 1 d . . .
C(25) C 0.69479(18) 0.19773(9) 0.05485(7) 0.0211(2) Uani 1.00 1 d . . .
H(1) H 0.7127 0.1534 0.4296 0.031 Uiso 1.00 1 c R . .
H(2) H 0.6906 0.0566 0.4528 0.031 Uiso 1.00 1 c R . .
H(3) H 0.5611 0.1282 0.4589 0.031 Uiso 1.00 1 c R . .
H(4) H 0.4830 0.2728 0.3115 0.033 Uiso 1.00 1 c R . .
H(5) H 0.5868 0.2492 0.2574 0.033 Uiso 1.00 1 c R . .
H(6) H 0.6655 0.2434 0.3382 0.033 Uiso 1.00 1 c R . .
H(7) H 0.4233 0.1842 0.1675 0.032 Uiso 1.00 1 c R . .
H(8) H 0.2476 0.1486 0.1655 0.032 Uiso 1.00 1 c R . .
H(9) H 0.3741 0.0891 0.1402 0.032 Uiso 1.00 1 c R . .
H(10) H 0.1595 -0.0359 0.2307 0.028 Uiso 1.00 1 c R . .
H(11) H 0.3001 -0.1056 0.2434 0.028 Uiso 1.00 1 c R . .
H(12) H 0.2732 -0.0431 0.1782 0.028 Uiso 1.00 1 c R . .
H(13) H 0.3418 -0.0636 0.3972 0.031 Uiso 1.00 1 c R . .
H(14) H 0.5323 -0.0647 0.4249 0.031 Uiso 1.00 1 c R . .
H(15) H 0.4495 -0.1196 0.3584 0.031 Uiso 1.00 1 c R . .
H(16) H 1.1703 0.2573 0.2502 0.024 Uiso 1.00 1 c R . .
H(17) H 1.0636 0.3403 0.2579 0.024 Uiso 1.00 1 c R . .
H(18) H 0.8976 0.3193 0.1527 0.023 Uiso 1.00 1 c R . .
H(19) H 1.0366 0.2577 0.1378 0.023 Uiso 1.00 1 c R . .
H(20) H 0.9250 0.1865 0.3706 0.018 Uiso 1.00 1 c R . .
H(21) H 1.2470 0.1612 0.3581 0.024 Uiso 1.00 1 c R . .
H(22) H 1.1122 0.0878 0.3454 0.024 Uiso 1.00 1 c R . .
H(23) H 1.0972 0.0947 0.4615 0.028 Uiso 1.00 1 c R . .
H(24) H 1.2797 0.0779 0.4591 0.028 Uiso 1.00 1 c R . .
H(25) H 1.2604 0.1869 0.5411 0.029 Uiso 1.00 1 c R . .
H(26) H 1.3441 0.2229 0.4832 0.029 Uiso 1.00 1 c R . .
H(27) H 1.1542 0.3238 0.4997 0.029 Uiso 1.00 1 c R . .
H(28) H 1.0171 0.2520 0.4874 0.029 Uiso 1.00 1 c R . .
H(29) H 0.9851 0.3342 0.3860 0.025 Uiso 1.00 1 c R . .
H(30) H 1.1670 0.3160 0.3831 0.025 Uiso 1.00 1 c R . .
H(31) H 0.6960 0.1080 0.1305 0.021 Uiso 1.00 1 c R . .
H(32) H 0.9411 0.0398 0.1320 0.028 Uiso 1.00 1 c R . .
H(33) H 0.9781 0.1079 0.0778 0.028 Uiso 1.00 1 c R . .
H(34) H 0.8748 -0.0177 0.0179 0.032 Uiso 1.00 1 c R . .
H(35) H 0.7206 -0.0145 0.0498 0.032 Uiso 1.00 1 c R . .
H(36) H 0.7920 0.1073 -0.0464 0.033 Uiso 1.00 1 c R . .
H(37) H 0.6482 0.0393 -0.0630 0.033 Uiso 1.00 1 c R . .
H(38) H 0.5163 0.1107 0.0108 0.032 Uiso 1.00 1 c R . .
H(39) H 0.5530 0.1785 -0.0437 0.032 Uiso 1.00 1 c R . .
H(40) H 0.7743 0.2332 0.0387 0.025 Uiso 1.00 1 c R . .
H(41) H 0.6195 0.2369 0.0703 0.025 Uiso 1.00 1 c R . .



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

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

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

# 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
Ti(1) Cl(1) 2.3138(3) yes . .
Ti(1) Cl(2) 2.3079(3) yes . .
Ti(1) N(1) 1.7784(12) yes . .
Ti(1) C(1) 2.3498(15) yes . .
Ti(1) C(2) 2.3516(14) yes . .
Ti(1) C(3) 2.3582(13) yes . .
Ti(1) C(4) 2.4204(14) yes . .
Ti(1) C(5) 2.4063(15) yes . .
N(1) C(11) 1.3091(18) yes . .
N(2) C(11) 1.3589(16) yes . .
N(2) C(12) 1.465(2) yes . .
N(2) C(14) 1.4635(17) yes . .
N(3) C(11) 1.3457(18) yes . .
N(3) C(13) 1.4628(19) yes . .
N(3) C(20) 1.4617(17) yes . .
C(1) C(2) 1.4182(19) yes . .
C(1) C(5) 1.4279(19) yes . .
C(1) C(6) 1.5035(19) yes . .
C(2) C(3) 1.4197(17) yes . .
C(2) C(7) 1.4980(19) yes . .
C(3) C(4) 1.4276(19) yes . .
C(3) C(8) 1.503(2) yes . .
C(4) C(5) 1.4083(18) yes . .
C(4) C(9) 1.5006(19) yes . .
C(5) C(10) 1.501(2) yes . .
C(12) C(13) 1.5368(18) yes . .
C(14) C(15) 1.5271(19) yes . .
C(14) C(19) 1.5252(18) yes . .
C(15) C(16) 1.5294(19) yes . .
C(16) C(17) 1.526(2) yes . .
C(17) C(18) 1.524(2) yes . .
C(18) C(19) 1.5336(19) yes . .
C(20) C(21) 1.525(2) yes . .
C(20) C(25) 1.5253(18) yes . .
C(21) C(22) 1.528(2) yes . .
C(22) C(23) 1.525(2) yes . .
C(23) C(24) 1.521(2) yes . .
C(24) C(25) 1.5305(19) yes . .
C(6) H(1) 0.980 no . .
C(6) H(2) 0.980 no . .
C(6) H(3) 0.980 no . .
C(7) H(4) 0.980 no . .
C(7) H(5) 0.980 no . .
C(7) H(6) 0.980 no . .
C(8) H(7) 0.980 no . .
C(8) H(8) 0.980 no . .
C(8) H(9) 0.980 no . .
C(9) H(10) 0.980 no . .
C(9) H(11) 0.980 no . .
C(9) H(12) 0.980 no . .
C(10) H(13) 0.980 no . .
C(10) H(14) 0.980 no . .
C(10) H(15) 0.980 no . .
C(12) H(16) 0.990 no . .
C(12) H(17) 0.990 no . .
C(13) H(18) 0.990 no . .
C(13) H(19) 0.990 no . .
C(14) H(20) 1.000 no . .
C(15) H(21) 0.990 no . .
C(15) H(22) 0.990 no . .
C(16) H(23) 0.990 no . .
C(16) H(24) 0.990 no . .
C(17) H(25) 0.990 no . .
C(17) H(26) 0.990 no . .
C(18) H(27) 0.990 no . .
C(18) H(28) 0.990 no . .
C(19) H(29) 0.990 no . .
C(19) H(30) 0.990 no . .
C(20) H(31) 1.000 no . .
C(21) H(32) 0.990 no . .
C(21) H(33) 0.990 no . .
C(22) H(34) 0.990 no . .
C(22) H(35) 0.990 no . .
C(23) H(36) 0.990 no . .
C(23) H(37) 0.990 no . .
C(24) H(38) 0.990 no . .
C(24) H(39) 0.990 no . .
C(25) H(40) 0.990 no . .
C(25) H(41) 0.990 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
Cl(1) Ti(1) Cl(2) 102.881(14) yes . . .
Cl(1) Ti(1) N(1) 101.80(4) yes . . .
Cl(1) Ti(1) C(1) 143.05(3) yes . . .
Cl(1) Ti(1) C(2) 129.48(3) yes . . .
Cl(1) Ti(1) C(3) 95.05(3) yes . . .
Cl(1) Ti(1) C(4) 85.87(3) yes . . .
Cl(1) Ti(1) C(5) 110.57(3) yes . . .
Cl(2) Ti(1) N(1) 104.31(3) yes . . .
Cl(2) Ti(1) C(1) 91.27(3) yes . . .
Cl(2) Ti(1) C(2) 123.80(3) yes . . .
Cl(2) Ti(1) C(3) 145.72(3) yes . . .
Cl(2) Ti(1) C(4) 117.27(3) yes . . .
Cl(2) Ti(1) C(5) 88.57(3) yes . . .
N(1) Ti(1) C(1) 107.53(5) yes . . .
N(1) Ti(1) C(2) 85.61(5) yes . . .
N(1) Ti(1) C(3) 100.21(5) yes . . .
N(1) Ti(1) C(4) 134.92(4) yes . . .
N(1) Ti(1) C(5) 141.49(5) yes . . .
C(1) Ti(1) C(2) 35.11(4) yes . . .
C(1) Ti(1) C(3) 58.33(4) yes . . .
C(1) Ti(1) C(4) 57.49(4) yes . . .
C(1) Ti(1) C(5) 34.92(4) yes . . .
C(2) Ti(1) C(3) 35.09(4) yes . . .
C(2) Ti(1) C(4) 57.66(4) yes . . .
C(2) Ti(1) C(5) 57.87(4) yes . . .
C(3) Ti(1) C(4) 34.73(4) yes . . .
C(3) Ti(1) C(5) 57.61(4) yes . . .
C(4) Ti(1) C(5) 33.93(4) yes . . .
Ti(1) N(1) C(11) 170.98(10) yes . . .
C(11) N(2) C(12) 110.00(11) yes . . .
C(11) N(2) C(14) 120.74(11) yes . . .
C(12) N(2) C(14) 123.92(10) yes . . .
C(11) N(3) C(13) 111.28(10) yes . . .
C(11) N(3) C(20) 122.87(12) yes . . .
C(13) N(3) C(20) 125.68(11) yes . . .
Ti(1) C(1) C(2) 72.51(8) yes . . .
Ti(1) C(1) C(5) 74.71(8) yes . . .
Ti(1) C(1) C(6) 121.18(10) yes . . .
C(2) C(1) C(5) 107.99(11) yes . . .
C(2) C(1) C(6) 126.06(12) yes . . .
C(5) C(1) C(6) 125.88(13) yes . . .
Ti(1) C(2) C(1) 72.37(8) yes . . .
Ti(1) C(2) C(3) 72.71(7) yes . . .
Ti(1) C(2) C(7) 123.37(11) yes . . .
C(1) C(2) C(3) 107.90(11) yes . . .
C(1) C(2) C(7) 126.59(12) yes . . .
C(3) C(2) C(7) 125.41(12) yes . . .
Ti(1) C(3) C(2) 72.20(7) yes . . .
Ti(1) C(3) C(4) 75.01(7) yes . . .
Ti(1) C(3) C(8) 120.93(10) yes . . .
C(2) C(3) C(4) 107.88(11) yes . . .
C(2) C(3) C(8) 126.67(12) yes . . .
C(4) C(3) C(8) 125.38(11) yes . . .
Ti(1) C(4) C(3) 70.25(7) yes . . .
Ti(1) C(4) C(5) 72.49(7) yes . . .
Ti(1) C(4) C(9) 126.82(10) yes . . .
C(3) C(4) C(5) 108.13(11) yes . . .
C(3) C(4) C(9) 125.68(11) yes . . .
C(5) C(4) C(9) 126.00(12) yes . . .
Ti(1) C(5) C(1) 70.38(8) yes . . .
Ti(1) C(5) C(4) 73.58(8) yes . . .
Ti(1) C(5) C(10) 124.25(10) yes . . .
C(1) C(5) C(4) 108.02(11) yes . . .
C(1) C(5) C(10) 126.33(11) yes . . .
C(4) C(5) C(10) 125.57(12) yes . . .
N(1) C(11) N(2) 125.43(12) yes . . .
N(1) C(11) N(3) 124.56(11) yes . . .
N(2) C(11) N(3) 110.01(12) yes . . .
N(2) C(12) C(13) 102.62(11) yes . . .
N(3) C(13) C(12) 102.56(11) yes . . .
N(2) C(14) C(15) 112.71(11) yes . . .
N(2) C(14) C(19) 110.99(10) yes . . .
C(15) C(14) C(19) 111.27(10) yes . . .
C(14) C(15) C(16) 110.08(12) yes . . .
C(15) C(16) C(17) 111.28(11) yes . . .
C(16) C(17) C(18) 111.17(11) yes . . .
C(17) C(18) C(19) 111.79(13) yes . . .
C(14) C(19) C(18) 109.64(11) yes . . .
N(3) C(20) C(21) 111.20(11) yes . . .
N(3) C(20) C(25) 111.69(11) yes . . .
C(21) C(20) C(25) 111.59(12) yes . . .
C(20) C(21) C(22) 110.68(12) yes . . .
C(21) C(22) C(23) 111.01(12) yes . . .
C(22) C(23) C(24) 111.29(13) yes . . .
C(23) C(24) C(25) 111.54(12) yes . . .
C(20) C(25) C(24) 109.99(11) yes . . .
C(1) C(6) H(1) 109.5 no . . .
C(1) C(6) H(2) 109.5 no . . .
C(1) C(6) H(3) 109.5 no . . .
H(1) C(6) H(2) 109.5 no . . .
H(1) C(6) H(3) 109.5 no . . .
H(2) C(6) H(3) 109.5 no . . .
C(2) C(7) H(4) 109.5 no . . .
C(2) C(7) H(5) 109.5 no . . .
C(2) C(7) H(6) 109.5 no . . .
H(4) C(7) H(5) 109.5 no . . .
H(4) C(7) H(6) 109.5 no . . .
H(5) C(7) H(6) 109.5 no . . .
C(3) C(8) H(7) 109.5 no . . .
C(3) C(8) H(8) 109.5 no . . .
C(3) C(8) H(9) 109.5 no . . .
H(7) C(8) H(8) 109.5 no . . .
H(7) C(8) H(9) 109.5 no . . .
H(8) C(8) H(9) 109.5 no . . .
C(4) C(9) H(10) 109.5 no . . .
C(4) C(9) H(11) 109.5 no . . .
C(4) C(9) H(12) 109.5 no . . .
H(10) C(9) H(11) 109.5 no . . .
H(10) C(9) H(12) 109.5 no . . .
H(11) C(9) H(12) 109.5 no . . .
C(5) C(10) H(13) 109.5 no . . .
C(5) C(10) H(14) 109.5 no . . .
C(5) C(10) H(15) 109.5 no . . .
H(13) C(10) H(14) 109.5 no . . .
H(13) C(10) H(15) 109.5 no . . .
H(14) C(10) H(15) 109.5 no . . .
N(2) C(12) H(16) 111.2 no . . .
N(2) C(12) H(17) 111.2 no . . .
C(13) C(12) H(16) 111.2 no . . .
C(13) C(12) H(17) 111.2 no . . .
H(16) C(12) H(17) 109.2 no . . .
N(3) C(13) H(18) 111.3 no . . .
N(3) C(13) H(19) 111.3 no . . .
C(12) C(13) H(18) 111.3 no . . .
C(12) C(13) H(19) 111.3 no . . .
H(18) C(13) H(19) 109.2 no . . .
N(2) C(14) H(20) 107.2 no . . .
C(15) C(14) H(20) 107.2 no . . .
C(19) C(14) H(20) 107.2 no . . .
C(14) C(15) H(21) 109.6 no . . .
C(14) C(15) H(22) 109.6 no . . .
C(16) C(15) H(21) 109.6 no . . .
C(16) C(15) H(22) 109.6 no . . .
H(21) C(15) H(22) 108.1 no . . .
C(15) C(16) H(23) 109.4 no . . .
C(15) C(16) H(24) 109.4 no . . .
C(17) C(16) H(23) 109.4 no . . .
C(17) C(16) H(24) 109.4 no . . .
H(23) C(16) H(24) 108.0 no . . .
C(16) C(17) H(25) 109.4 no . . .
C(16) C(17) H(26) 109.4 no . . .
C(18) C(17) H(25) 109.4 no . . .
C(18) C(17) H(26) 109.4 no . . .
H(25) C(17) H(26) 108.0 no . . .
C(17) C(18) H(27) 109.3 no . . .
C(17) C(18) H(28) 109.3 no . . .
C(19) C(18) H(27) 109.2 no . . .
C(19) C(18) H(28) 109.3 no . . .
H(27) C(18) H(28) 107.9 no . . .
C(14) C(19) H(29) 109.7 no . . .
C(14) C(19) H(30) 109.7 no . . .
C(18) C(19) H(29) 109.7 no . . .
C(18) C(19) H(30) 109.7 no . . .
H(29) C(19) H(30) 108.2 no . . .
N(3) C(20) H(31) 107.4 no . . .
C(21) C(20) H(31) 107.4 no . . .
C(25) C(20) H(31) 107.4 no . . .
C(20) C(21) H(32) 109.5 no . . .
C(20) C(21) H(33) 109.5 no . . .
C(22) C(21) H(32) 109.5 no . . .
C(22) C(21) H(33) 109.5 no . . .
H(32) C(21) H(33) 108.1 no . . .
C(21) C(22) H(34) 109.4 no . . .
C(21) C(22) H(35) 109.4 no . . .
C(23) C(22) H(34) 109.4 no . . .
C(23) C(22) H(35) 109.4 no . . .
H(34) C(22) H(35) 108.0 no . . .
C(22) C(23) H(36) 109.4 no . . .
C(22) C(23) H(37) 109.4 no . . .
C(24) C(23) H(36) 109.4 no . . .
C(24) C(23) H(37) 109.4 no . . .
H(36) C(23) H(37) 108.0 no . . .
C(23) C(24) H(38) 109.3 no . . .
C(23) C(24) H(39) 109.3 no . . .
C(25) C(24) H(38) 109.3 no . . .
C(25) C(24) H(39) 109.3 no . . .
H(38) C(24) H(39) 108.0 no . . .
C(20) C(25) H(40) 109.7 no . . .
C(20) C(25) H(41) 109.7 no . . .
C(24) C(25) H(40) 109.7 no . . .
C(24) C(25) H(41) 109.7 no . . .
H(40) C(25) H(41) 108.2 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
Cl(1) Ti(1) N(1) C(11) 94.4(6) ? . . . .
Cl(1) Ti(1) C(1) C(2) -87.02(9) ? . . . .
Cl(1) Ti(1) C(1) C(5) 27.93(10) ? . . . .
Cl(1) Ti(1) C(1) C(6) 150.93(9) ? . . . .
Cl(1) Ti(1) C(2) C(1) 128.95(6) ? . . . .
Cl(1) Ti(1) C(2) C(3) 13.06(10) ? . . . .
Cl(1) Ti(1) C(2) C(7) -108.38(10) ? . . . .
Cl(1) Ti(1) C(3) C(2) -169.92(7) ? . . . .
Cl(1) Ti(1) C(3) C(4) 75.26(7) ? . . . .
Cl(1) Ti(1) C(3) C(8) -47.31(10) ? . . . .
Cl(1) Ti(1) C(4) C(3) -105.01(7) ? . . . .
Cl(1) Ti(1) C(4) C(5) 137.60(7) ? . . . .
Cl(1) Ti(1) C(4) C(9) 15.35(11) ? . . . .
Cl(1) Ti(1) C(5) C(1) -162.50(6) ? . . . .
Cl(1) Ti(1) C(5) C(4) -45.91(7) ? . . . .
Cl(1) Ti(1) C(5) C(10) 76.29(10) ? . . . .
Cl(2) Ti(1) N(1) C(11) -158.9(6) ? . . . .
Cl(2) Ti(1) C(1) C(2) 159.38(7) ? . . . .
Cl(2) Ti(1) C(1) C(5) -85.67(6) ? . . . .
Cl(2) Ti(1) C(1) C(6) 37.33(11) ? . . . .
Cl(2) Ti(1) C(2) C(1) -25.07(8) ? . . . .
Cl(2) Ti(1) C(2) C(3) -140.96(7) ? . . . .
Cl(2) Ti(1) C(2) C(7) 97.59(11) ? . . . .
Cl(2) Ti(1) C(3) C(2) 68.29(10) ? . . . .
Cl(2) Ti(1) C(3) C(4) -46.53(10) ? . . . .
Cl(2) Ti(1) C(3) C(8) -169.10(7) ? . . . .
Cl(2) Ti(1) C(4) C(3) 152.62(6) ? . . . .
Cl(2) Ti(1) C(4) C(5) 35.23(8) ? . . . .
Cl(2) Ti(1) C(4) C(9) -87.02(11) ? . . . .
Cl(2) Ti(1) C(5) C(1) 94.28(7) ? . . . .
Cl(2) Ti(1) C(5) C(4) -149.14(7) ? . . . .
Cl(2) Ti(1) C(5) C(10) -26.93(10) ? . . . .
N(1) Ti(1) C(1) C(2) 53.93(8) ? . . . .
N(1) Ti(1) C(1) C(5) 168.88(7) ? . . . .
N(1) Ti(1) C(1) C(6) -68.12(12) ? . . . .
C(1) Ti(1) N(1) C(11) -62.9(6) ? . . . .
N(1) Ti(1) C(2) C(1) -129.37(8) ? . . . .
N(1) Ti(1) C(2) C(3) 114.74(8) ? . . . .
N(1) Ti(1) C(2) C(7) -6.70(11) ? . . . .
C(2) Ti(1) N(1) C(11) -35.1(6) ? . . . .
N(1) Ti(1) C(3) C(2) -66.94(9) ? . . . .
N(1) Ti(1) C(3) C(4) 178.24(8) ? . . . .
N(1) Ti(1) C(3) C(8) 55.66(11) ? . . . .
C(3) Ti(1) N(1) C(11) -3.0(6) ? . . . .
N(1) Ti(1) C(4) C(3) -2.45(11) ? . . . .
N(1) Ti(1) C(4) C(5) -119.84(9) ? . . . .
N(1) Ti(1) C(4) C(9) 117.91(11) ? . . . .
C(4) Ti(1) N(1) C(11) -1.6(7) ? . . . .
N(1) Ti(1) C(5) C(1) -17.18(11) ? . . . .
N(1) Ti(1) C(5) C(4) 99.41(9) ? . . . .
N(1) Ti(1) C(5) C(10) -138.39(10) ? . . . .
C(5) Ti(1) N(1) C(11) -52.7(7) ? . . . .
C(1) Ti(1) C(2) C(3) -115.89(11) ? . . . .
C(1) Ti(1) C(2) C(7) 122.67(14) ? . . . .
C(2) Ti(1) C(1) C(5) 114.95(10) ? . . . .
C(2) Ti(1) C(1) C(6) -122.05(15) ? . . . .
C(1) Ti(1) C(3) C(2) 37.44(8) ? . . . .
C(1) Ti(1) C(3) C(4) -77.38(8) ? . . . .
C(1) Ti(1) C(3) C(8) 160.05(12) ? . . . .
C(3) Ti(1) C(1) C(2) -37.41(7) ? . . . .
C(3) Ti(1) C(1) C(5) 77.53(7) ? . . . .
C(3) Ti(1) C(1) C(6) -159.46(13) ? . . . .
C(1) Ti(1) C(4) C(3) 80.01(8) ? . . . .
C(1) Ti(1) C(4) C(5) -37.37(7) ? . . . .
C(1) Ti(1) C(4) C(9) -159.63(13) ? . . . .
C(4) Ti(1) C(1) C(2) -78.66(8) ? . . . .
C(4) Ti(1) C(1) C(5) 36.29(7) ? . . . .
C(4) Ti(1) C(1) C(6) 159.29(13) ? . . . .
C(1) Ti(1) C(5) C(4) 116.58(11) ? . . . .
C(1) Ti(1) C(5) C(10) -121.21(13) ? . . . .
C(5) Ti(1) C(1) C(2) -114.95(10) ? . . . .
C(5) Ti(1) C(1) C(6) 123.00(14) ? . . . .
C(2) Ti(1) C(3) C(4) -114.82(12) ? . . . .
C(2) Ti(1) C(3) C(8) 122.61(14) ? . . . .
C(3) Ti(1) C(2) C(1) 115.89(11) ? . . . .
C(3) Ti(1) C(2) C(7) -121.44(15) ? . . . .
C(2) Ti(1) C(4) C(3) 38.14(7) ? . . . .
C(2) Ti(1) C(4) C(5) -79.25(8) ? . . . .
C(2) Ti(1) C(4) C(9) 158.50(13) ? . . . .
C(4) Ti(1) C(2) C(1) 78.15(8) ? . . . .
C(4) Ti(1) C(2) C(3) -37.74(8) ? . . . .
C(4) Ti(1) C(2) C(7) -159.18(13) ? . . . .
C(2) Ti(1) C(5) C(1) -38.02(7) ? . . . .
C(2) Ti(1) C(5) C(4) 78.57(8) ? . . . .
C(2) Ti(1) C(5) C(10) -159.23(12) ? . . . .
C(5) Ti(1) C(2) C(1) 37.80(7) ? . . . .
C(5) Ti(1) C(2) C(3) -78.10(8) ? . . . .
C(5) Ti(1) C(2) C(7) 160.46(12) ? . . . .
C(3) Ti(1) C(4) C(5) -117.38(11) ? . . . .
C(3) Ti(1) C(4) C(9) 120.36(15) ? . . . .
C(4) Ti(1) C(3) C(2) 114.82(12) ? . . . .
C(4) Ti(1) C(3) C(8) -122.57(14) ? . . . .
C(3) Ti(1) C(5) C(1) -79.78(8) ? . . . .
C(3) Ti(1) C(5) C(4) 36.81(7) ? . . . .
C(3) Ti(1) C(5) C(10) 159.01(12) ? . . . .
C(5) Ti(1) C(3) C(2) 78.88(8) ? . . . .
C(5) Ti(1) C(3) C(4) -35.94(7) ? . . . .
C(5) Ti(1) C(3) C(8) -158.51(12) ? . . . .
C(4) Ti(1) C(5) C(1) -116.58(11) ? . . . .
C(4) Ti(1) C(5) C(10) 122.21(14) ? . . . .
C(5) Ti(1) C(4) C(3) 117.38(11) ? . . . .
C(5) Ti(1) C(4) C(9) -122.26(14) ? . . . .
Ti(1) N(1) C(11) N(2) 109.9(6) ? . . . .
Ti(1) N(1) C(11) N(3) -71.0(7) ? . . . .
C(11) N(2) C(12) C(13) 18.54(14) ? . . . .
C(12) N(2) C(11) N(1) 166.66(13) ? . . . .
C(12) N(2) C(11) N(3) -12.54(15) ? . . . .
C(11) N(2) C(14) C(15) 75.03(16) ? . . . .
C(11) N(2) C(14) C(19) -159.39(13) ? . . . .
C(14) N(2) C(11) N(1) 11.5(2) ? . . . .
C(14) N(2) C(11) N(3) -167.67(12) ? . . . .
C(12) N(2) C(14) C(15) -76.53(15) ? . . . .
C(12) N(2) C(14) C(19) 49.05(17) ? . . . .
C(14) N(2) C(12) C(13) 172.71(11) ? . . . .
C(11) N(3) C(13) C(12) 11.01(15) ? . . . .
C(13) N(3) C(11) N(1) -178.89(13) ? . . . .
C(13) N(3) C(11) N(2) 0.32(16) ? . . . .
C(11) N(3) C(20) C(21) -93.48(17) ? . . . .
C(11) N(3) C(20) C(25) 141.13(14) ? . . . .
C(20) N(3) C(11) N(1) -3.3(2) ? . . . .
C(20) N(3) C(11) N(2) 175.90(12) ? . . . .
C(13) N(3) C(20) C(21) 81.45(16) ? . . . .
C(13) N(3) C(20) C(25) -43.94(19) ? . . . .
C(20) N(3) C(13) C(12) -164.42(13) ? . . . .
Ti(1) C(1) C(2) C(3) 64.51(10) ? . . . .
Ti(1) C(1) C(2) C(7) -118.87(16) ? . . . .
Ti(1) C(1) C(5) C(4) -64.43(10) ? . . . .
Ti(1) C(1) C(5) C(10) 118.65(15) ? . . . .
C(2) C(1) C(5) Ti(1) 65.40(10) ? . . . .
C(2) C(1) C(5) C(4) 0.96(17) ? . . . .
C(2) C(1) C(5) C(10) -175.95(14) ? . . . .
C(5) C(1) C(2) Ti(1) -66.86(10) ? . . . .
C(5) C(1) C(2) C(3) -2.34(17) ? . . . .
C(5) C(1) C(2) C(7) 174.27(15) ? . . . .
C(6) C(1) C(2) Ti(1) 116.23(15) ? . . . .
C(6) C(1) C(2) C(3) -179.25(14) ? . . . .
C(6) C(1) C(2) C(7) -2.6(2) ? . . . .
C(6) C(1) C(5) Ti(1) -117.68(15) ? . . . .
C(6) C(1) C(5) C(4) 177.88(14) ? . . . .
C(6) C(1) C(5) C(10) 1.0(2) ? . . . .
Ti(1) C(2) C(3) C(4) 67.11(10) ? . . . .
Ti(1) C(2) C(3) C(8) -115.72(15) ? . . . .
C(1) C(2) C(3) Ti(1) -64.29(10) ? . . . .
C(1) C(2) C(3) C(4) 2.82(17) ? . . . .
C(1) C(2) C(3) C(8) 179.99(12) ? . . . .
C(7) C(2) C(3) Ti(1) 119.05(16) ? . . . .
C(7) C(2) C(3) C(4) -173.84(14) ? . . . .
C(7) C(2) C(3) C(8) 3.3(2) ? . . . .
Ti(1) C(3) C(4) C(5) 63.00(10) ? . . . .
Ti(1) C(3) C(4) C(9) -121.75(14) ? . . . .
C(2) C(3) C(4) Ti(1) -65.24(10) ? . . . .
C(2) C(3) C(4) C(5) -2.23(16) ? . . . .
C(2) C(3) C(4) C(9) 173.02(14) ? . . . .
C(8) C(3) C(4) Ti(1) 117.55(15) ? . . . .
C(8) C(3) C(4) C(5) -179.45(14) ? . . . .
C(8) C(3) C(4) C(9) -4.2(2) ? . . . .
Ti(1) C(4) C(5) C(1) 62.35(10) ? . . . .
Ti(1) C(4) C(5) C(10) -120.70(15) ? . . . .
C(3) C(4) C(5) Ti(1) -61.57(10) ? . . . .
C(3) C(4) C(5) C(1) 0.78(16) ? . . . .
C(3) C(4) C(5) C(10) 177.73(14) ? . . . .
C(9) C(4) C(5) Ti(1) 123.20(14) ? . . . .
C(9) C(4) C(5) C(1) -174.45(14) ? . . . .
C(9) C(4) C(5) C(10) 2.5(2) ? . . . .
N(2) C(12) C(13) N(3) -17.00(14) ? . . . .
N(2) C(14) C(15) C(16) -176.35(11) ? . . . .
N(2) C(14) C(19) C(18) 175.88(12) ? . . . .
C(15) C(14) C(19) C(18) -57.75(17) ? . . . .
C(19) C(14) C(15) C(16) 58.23(15) ? . . . .
C(14) C(15) C(16) C(17) -56.30(16) ? . . . .
C(15) C(16) C(17) C(18) 54.92(17) ? . . . .
C(16) C(17) C(18) C(19) -54.98(17) ? . . . .
C(17) C(18) C(19) C(14) 56.02(17) ? . . . .
N(3) C(20) C(21) C(22) 177.84(12) ? . . . .
N(3) C(20) C(25) C(24) -178.35(13) ? . . . .
C(21) C(20) C(25) C(24) 56.48(16) ? . . . .
C(25) C(20) C(21) C(22) -56.72(16) ? . . . .
C(20) C(21) C(22) C(23) 55.60(18) ? . . . .
C(21) C(22) C(23) C(24) -55.41(18) ? . . . .
C(22) C(23) C(24) C(25) 55.86(18) ? . . . .
C(23) C(24) C(25) C(20) -55.91(17) ? . . . .

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
Ti(1) C(6) 3.3823(17) ? . .
Ti(1) C(7) 3.4130(14) ? . .
Ti(1) C(8) 3.3859(15) ? . .
Ti(1) C(9) 3.5303(15) ? . .
Ti(1) C(10) 3.4796(18) ? . .
Ti(1) C(11) 3.0782(13) ? . .
Cl(1) N(1) 3.1936(11) ? . .
Cl(1) C(3) 3.4461(15) ? . .
Cl(1) C(4) 3.2257(15) ? . .
Cl(1) C(9) 3.3710(17) ? . .
Cl(2) N(1) 3.2432(11) ? . .
Cl(2) C(1) 3.3299(14) ? . .
Cl(2) C(5) 3.2923(14) ? . .
Cl(2) C(6) 3.5166(17) ? . .
Cl(2) C(10) 3.4577(18) ? . .
Cl(2) C(13) 3.3981(15) ? . 2_745
N(1) Cl(1) 3.1936(11) ? . .
N(1) Cl(2) 3.2432(11) ? . .
N(1) N(2) 2.3712(15) ? . .
N(1) N(3) 2.3503(18) ? . .
N(1) C(1) 3.347(2) ? . .
N(1) C(2) 2.838(2) ? . .
N(1) C(3) 3.1954(18) ? . .
N(1) C(7) 3.089(2) ? . .
N(1) C(12) 3.5703(18) ? . .
N(1) C(13) 3.5804(19) ? . .
N(1) C(14) 2.8815(16) ? . .
N(1) C(15) 3.3829(17) ? . .
N(1) C(20) 2.8864(18) ? . .
N(2) N(1) 2.3712(15) ? . .
N(2) N(3) 2.2156(15) ? . .
N(2) C(7) 3.566(2) ? . .
N(2) C(13) 2.3432(18) ? . .
N(2) C(15) 2.4899(16) ? . .
N(2) C(19) 2.4633(17) ? . .
N(3) N(1) 2.3503(18) ? . .
N(3) N(2) 2.2156(15) ? . .
N(3) C(12) 2.3408(17) ? . .
N(3) C(14) 3.5889(17) ? . .
N(3) C(21) 2.465(2) ? . .
N(3) C(25) 2.4721(16) ? . .
C(1) Cl(2) 3.3299(14) ? . .
C(1) N(1) 3.347(2) ? . .
C(1) C(3) 2.2944(18) ? . .
C(1) C(4) 2.2949(17) ? . .
C(1) C(7) 2.605(2) ? . .
C(1) C(10) 2.614(2) ? . .
C(1) C(15) 3.527(2) ? . 1_455
C(2) N(1) 2.838(2) ? . .
C(2) C(4) 2.3017(17) ? . .
C(2) C(5) 2.3023(19) ? . .
C(2) C(6) 2.6042(19) ? . .
C(2) C(8) 2.6122(19) ? . .
C(3) Cl(1) 3.4461(15) ? . .
C(3) N(1) 3.1954(18) ? . .
C(3) C(1) 2.2944(18) ? . .
C(3) C(5) 2.2962(19) ? . .
C(3) C(7) 2.5930(19) ? . .
C(3) C(9) 2.606(2) ? . .
C(4) Cl(1) 3.2257(15) ? . .
C(4) C(1) 2.2949(17) ? . .
C(4) C(2) 2.3017(17) ? . .
C(4) C(8) 2.604(2) ? . .
C(4) C(10) 2.587(2) ? . .
C(5) Cl(2) 3.2923(14) ? . .
C(5) C(2) 2.3023(19) ? . .
C(5) C(3) 2.2962(19) ? . .
C(5) C(6) 2.6107(19) ? . .
C(5) C(9) 2.5921(18) ? . .
C(5) C(15) 3.527(2) ? . 1_455
C(6) Ti(1) 3.3823(17) ? . .
C(6) Cl(2) 3.5166(17) ? . .
C(6) C(2) 2.6042(19) ? . .
C(6) C(5) 2.6107(19) ? . .
C(6) C(7) 3.197(2) ? . .
C(6) C(10) 3.198(2) ? . .
C(7) Ti(1) 3.4130(14) ? . .
C(7) N(1) 3.089(2) ? . .
C(7) N(2) 3.566(2) ? . .
C(7) C(1) 2.605(2) ? . .
C(7) C(3) 2.5930(19) ? . .
C(7) C(6) 3.197(2) ? . .
C(7) C(8) 3.186(2) ? . .
C(7) C(11) 3.320(2) ? . .
C(8) Ti(1) 3.3859(15) ? . .
C(8) C(2) 2.6122(19) ? . .
C(8) C(4) 2.604(2) ? . .
C(8) C(7) 3.186(2) ? . .
C(8) C(9) 3.175(2) ? . .
C(9) Ti(1) 3.5303(15) ? . .
C(9) Cl(1) 3.3710(17) ? . .
C(9) C(3) 2.606(2) ? . .
C(9) C(5) 2.5921(18) ? . .
C(9) C(8) 3.175(2) ? . .
C(9) C(10) 3.164(2) ? . .
C(10) Ti(1) 3.4796(18) ? . .
C(10) Cl(2) 3.4577(18) ? . .
C(10) C(1) 2.614(2) ? . .
C(10) C(4) 2.587(2) ? . .
C(10) C(6) 3.198(2) ? . .
C(10) C(9) 3.164(2) ? . .
C(11) Ti(1) 3.0782(13) ? . .
C(11) C(7) 3.320(2) ? . .
C(11) C(12) 2.3137(19) ? . .
C(11) C(13) 2.319(2) ? . .
C(11) C(14) 2.4538(17) ? . .
C(11) C(15) 3.1698(17) ? . .
C(11) C(20) 2.4663(18) ? . .
C(11) C(21) 3.320(2) ? . .
C(12) N(1) 3.5703(18) ? . .
C(12) N(3) 2.3408(17) ? . .
C(12) C(11) 2.3137(19) ? . .
C(12) C(14) 2.584(2) ? . .
C(12) C(15) 3.3019(19) ? . .
C(12) C(19) 3.038(2) ? . .
C(13) Cl(2) 3.3981(15) ? . 2_755
C(13) N(1) 3.5804(19) ? . .
C(13) N(2) 2.3432(18) ? . .
C(13) C(11) 2.319(2) ? . .
C(13) C(20) 2.6020(19) ? . .
C(13) C(21) 3.339(2) ? . .
C(13) C(25) 3.0466(18) ? . .
C(14) N(1) 2.8815(16) ? . .
C(14) N(3) 3.5889(17) ? . .
C(14) C(11) 2.4538(17) ? . .
C(14) C(12) 2.584(2) ? . .
C(14) C(16) 2.5050(18) ? . .
C(14) C(17) 2.9355(17) ? . .
C(14) C(18) 2.5002(18) ? . .
C(15) N(1) 3.3829(17) ? . .
C(15) N(2) 2.4899(16) ? . .
C(15) C(1) 3.527(2) ? . 1_655
C(15) C(5) 3.527(2) ? . 1_655
C(15) C(11) 3.1698(17) ? . .
C(15) C(12) 3.3019(19) ? . .
C(15) C(17) 2.5227(19) ? . .
C(15) C(18) 2.941(2) ? . .
C(15) C(19) 2.520(2) ? . .
C(16) C(14) 2.5050(18) ? . .
C(16) C(18) 2.517(2) ? . .
C(16) C(19) 2.9533(19) ? . .
C(17) C(14) 2.9355(17) ? . .
C(17) C(15) 2.5227(19) ? . .
C(17) C(19) 2.5319(19) ? . .
C(18) C(14) 2.5002(18) ? . .
C(18) C(15) 2.941(2) ? . .
C(18) C(16) 2.517(2) ? . .
C(19) N(2) 2.4633(17) ? . .
C(19) C(12) 3.038(2) ? . .
C(19) C(15) 2.520(2) ? . .
C(19) C(16) 2.9533(19) ? . .
C(19) C(17) 2.5319(19) ? . .
C(20) N(1) 2.8864(18) ? . .
C(20) C(11) 2.4663(18) ? . .
C(20) C(13) 2.6020(19) ? . .
C(20) C(22) 2.511(2) ? . .
C(20) C(23) 2.932(2) ? . .
C(20) C(24) 2.5030(19) ? . .
C(21) N(3) 2.465(2) ? . .
C(21) C(11) 3.320(2) ? . .
C(21) C(13) 3.339(2) ? . .
C(21) C(23) 2.516(2) ? . .
C(21) C(24) 2.939(2) ? . .
C(21) C(25) 2.523(2) ? . .
C(22) C(20) 2.511(2) ? . .
C(22) C(24) 2.515(2) ? . .
C(22) C(25) 2.954(2) ? . .
C(23) C(20) 2.932(2) ? . .
C(23) C(21) 2.516(2) ? . .
C(23) C(25) 2.523(2) ? . .
C(24) C(20) 2.5030(19) ? . .
C(24) C(21) 2.939(2) ? . .
C(24) C(22) 2.515(2) ? . .
C(25) N(3) 2.4721(16) ? . .
C(25) C(13) 3.0466(18) ? . .
C(25) C(21) 2.523(2) ? . .
C(25) C(22) 2.954(2) ? . .
C(25) C(23) 2.523(2) ? . .
Ti(1) H(1) 3.548 ? . .
Ti(1) H(2) 3.473 ? . .
Ti(1) H(5) 3.533 ? . .
Ti(1) H(6) 3.573 ? . .
Ti(1) H(9) 3.412 ? . .
Ti(1) H(15) 3.560 ? . .
Ti(1) H(20) 3.541 ? . .
Ti(1) H(31) 3.287 ? . .
Cl(1) H(4) 2.756 ? . 2_645
Cl(1) H(9) 3.149 ? . .
Cl(1) H(11) 3.356 ? . .
Cl(1) H(12) 3.003 ? . .
Cl(1) H(16) 3.437 ? . 2_745
Cl(1) H(17) 3.081 ? . 2_745
Cl(1) H(30) 3.129 ? . 2_745
Cl(1) H(31) 2.954 ? . .
Cl(1) H(32) 3.504 ? . .
Cl(1) H(35) 3.064 ? . .
Cl(1) H(37) 2.945 ? . 3_655
Cl(1) H(39) 3.378 ? . 3_655
Cl(2) H(2) 2.968 ? . .
Cl(2) H(14) 3.117 ? . .
Cl(2) H(15) 3.413 ? . .
Cl(2) H(17) 3.208 ? . 2_745
Cl(2) H(18) 3.110 ? . 2_745
Cl(2) H(19) 3.125 ? . 2_745
Cl(2) H(22) 3.364 ? . .
Cl(2) H(23) 3.532 ? . .
Cl(2) H(23) 3.486 ? . 3_756
Cl(2) H(25) 3.045 ? . 3_756
N(1) H(5) 2.861 ? . .
N(1) H(6) 3.043 ? . .
N(1) H(7) 3.505 ? . .
N(1) H(20) 2.587 ? . .
N(1) H(22) 2.875 ? . .
N(1) H(31) 2.491 ? . .
N(1) H(32) 3.232 ? . .
N(2) H(5) 3.211 ? . .
N(2) H(6) 3.076 ? . .
N(2) H(11) 3.427 ? . 2_655
N(2) H(16) 2.044 ? . .
N(2) H(17) 2.044 ? . .
N(2) H(18) 2.890 ? . .
N(2) H(19) 3.115 ? . .
N(2) H(20) 2.002 ? . .
N(2) H(21) 2.725 ? . .
N(2) H(22) 2.674 ? . .
N(2) H(29) 2.640 ? . .
N(2) H(30) 2.699 ? . .
N(3) H(5) 3.359 ? . .
N(3) H(8) 3.394 ? . 1_655
N(3) H(16) 2.888 ? . .
N(3) H(17) 3.112 ? . .
N(3) H(18) 2.042 ? . .
N(3) H(19) 2.042 ? . .
N(3) H(31) 2.002 ? . .
N(3) H(32) 2.651 ? . .
N(3) H(33) 2.682 ? . .
N(3) H(40) 2.691 ? . .
N(3) H(41) 2.667 ? . .
C(1) H(1) 2.050 ? . .
C(1) H(2) 2.050 ? . .
C(1) H(3) 2.050 ? . .
C(1) H(4) 3.049 ? . .
C(1) H(5) 3.331 ? . .
C(1) H(6) 2.729 ? . .
C(1) H(13) 3.103 ? . .
C(1) H(14) 2.711 ? . .
C(1) H(15) 3.316 ? . .
C(1) H(21) 2.772 ? . 1_455
C(1) H(24) 3.339 ? . 1_455
C(2) H(1) 2.713 ? . .
C(2) H(2) 3.319 ? . .
C(2) H(3) 3.071 ? . .
C(2) H(4) 2.045 ? . .
C(2) H(5) 2.045 ? . .
C(2) H(6) 2.045 ? . .
C(2) H(7) 2.703 ? . .
C(2) H(8) 3.130 ? . .
C(2) H(9) 3.295 ? . .
C(2) H(16) 3.393 ? . 1_455
C(2) H(20) 3.536 ? . .
C(2) H(21) 2.794 ? . 1_455
C(3) H(4) 3.006 ? . .
C(3) H(5) 2.727 ? . .
C(3) H(6) 3.336 ? . .
C(3) H(7) 2.050 ? . .
C(3) H(8) 2.050 ? . .
C(3) H(9) 2.050 ? . .
C(3) H(10) 3.029 ? . .
C(3) H(11) 3.343 ? . .
C(3) H(12) 2.733 ? . .
C(3) H(16) 3.282 ? . 1_455
C(3) H(21) 3.135 ? . 1_455
C(4) H(7) 3.370 ? . .
C(4) H(8) 2.943 ? . .
C(4) H(9) 2.789 ? . .
C(4) H(10) 2.048 ? . .
C(4) H(11) 2.048 ? . .
C(4) H(12) 2.048 ? . .
C(4) H(13) 2.956 ? . .
C(4) H(14) 3.344 ? . .
C(4) H(15) 2.756 ? . .
C(4) H(21) 3.257 ? . 1_455
C(4) H(22) 3.264 ? . 1_455
C(5) H(1) 3.360 ? . .
C(5) H(2) 2.760 ? . .
C(5) H(3) 3.001 ? . .
C(5) H(10) 3.016 ? . .
C(5) H(11) 2.726 ? . .
C(5) H(12) 3.328 ? . .
C(5) H(13) 2.048 ? . .
C(5) H(14) 2.048 ? . .
C(5) H(15) 2.048 ? . .
C(5) H(21) 3.059 ? . 1_455
C(5) H(22) 3.242 ? . 1_455
C(5) H(24) 3.323 ? . 1_455
C(6) H(4) 3.544 ? . .
C(6) H(6) 2.869 ? . .
C(6) H(13) 3.457 ? . 3_656
C(6) H(14) 2.825 ? . .
C(6) H(14) 3.567 ? . 3_656
C(6) H(20) 3.264 ? . .
C(6) H(21) 3.409 ? . 1_455
C(6) H(24) 3.261 ? . 1_455
C(6) H(26) 3.424 ? . 1_455
C(6) H(39) 3.454 ? . 4_555
C(6) H(40) 3.305 ? . 4_555
C(7) H(1) 2.858 ? . .
C(7) H(3) 3.560 ? . .
C(7) H(7) 2.803 ? . .
C(7) H(11) 2.965 ? . 2_655
C(7) H(16) 3.339 ? . 1_455
C(7) H(20) 3.150 ? . .
C(7) H(21) 3.405 ? . 1_455
C(7) H(39) 3.391 ? . 4_555
C(8) H(4) 3.477 ? . .
C(8) H(5) 2.883 ? . .
C(8) H(10) 3.491 ? . .
C(8) H(12) 2.854 ? . .
C(8) H(16) 3.160 ? . 1_455
C(8) H(19) 3.332 ? . 1_455
C(8) H(27) 3.573 ? . 4_454
C(8) H(31) 3.219 ? . .
C(8) H(33) 3.416 ? . 1_455
C(8) H(37) 3.466 ? . 3_655
C(9) H(5) 3.387 ? . 2_645
C(9) H(6) 3.597 ? . 2_645
C(9) H(8) 3.278 ? . .
C(9) H(9) 3.011 ? . .
C(9) H(13) 3.333 ? . .
C(9) H(15) 2.950 ? . .
C(9) H(17) 3.425 ? . 2_645
C(9) H(29) 3.301 ? . 2_645
C(9) H(32) 3.291 ? . 1_455
C(9) H(37) 3.513 ? . 3_655
C(10) H(2) 2.945 ? . .
C(10) H(3) 3.423 ? . .
C(10) H(3) 3.305 ? . 3_656
C(10) H(10) 3.470 ? . .
C(10) H(11) 2.855 ? . .
C(10) H(18) 3.365 ? . 2_645
C(10) H(24) 3.213 ? . 1_455
C(10) H(24) 3.468 ? . 3_756
C(10) H(25) 3.231 ? . 3_756
C(10) H(41) 3.284 ? . 2_645
C(11) H(5) 2.830 ? . .
C(11) H(6) 3.162 ? . .
C(11) H(16) 2.854 ? . .
C(11) H(17) 3.075 ? . .
C(11) H(18) 2.911 ? . .
C(11) H(19) 3.041 ? . .
C(11) H(20) 2.580 ? . .
C(11) H(21) 3.536 ? . .
C(11) H(22) 2.908 ? . .
C(11) H(31) 2.533 ? . .
C(11) H(32) 3.124 ? . .
C(12) H(4) 3.571 ? . 1_655
C(12) H(8) 3.225 ? . 1_655
C(12) H(10) 3.543 ? . 2_655
C(12) H(18) 2.108 ? . .
C(12) H(19) 2.108 ? . .
C(12) H(20) 3.358 ? . .
C(12) H(21) 3.078 ? . .
C(12) H(22) 3.578 ? . .
C(12) H(29) 3.181 ? . .
C(12) H(30) 2.782 ? . .
C(13) H(8) 3.077 ? . 1_655
C(13) H(16) 2.108 ? . .
C(13) H(17) 2.108 ? . .
C(13) H(31) 3.362 ? . .
C(13) H(33) 3.109 ? . .
C(13) H(40) 2.783 ? . .
C(13) H(41) 3.187 ? . .
C(14) H(1) 3.434 ? . .
C(14) H(6) 3.030 ? . .
C(14) H(16) 2.823 ? . .
C(14) H(17) 2.910 ? . .
C(14) H(21) 2.081 ? . .
C(14) H(22) 2.081 ? . .
C(14) H(23) 2.731 ? . .
C(14) H(24) 3.358 ? . .
C(14) H(26) 3.312 ? . .
C(14) H(27) 3.354 ? . .
C(14) H(28) 2.727 ? . .
C(14) H(29) 2.080 ? . .
C(14) H(30) 2.080 ? . .
C(15) H(3) 3.555 ? . 1_655
C(15) H(13) 3.561 ? . 1_655
C(15) H(16) 3.076 ? . .
C(15) H(20) 2.058 ? . .
C(15) H(23) 2.079 ? . .
C(15) H(24) 2.079 ? . .
C(15) H(25) 3.372 ? . .
C(15) H(26) 2.762 ? . .
C(15) H(28) 3.304 ? . .
C(15) H(29) 3.372 ? . .
C(15) H(30) 2.740 ? . .
C(16) H(2) 3.399 ? . 3_756
C(16) H(3) 3.137 ? . 1_655
C(16) H(13) 3.402 ? . 1_655
C(16) H(14) 3.151 ? . 3_756
C(16) H(20) 2.657 ? . .
C(16) H(21) 2.083 ? . .
C(16) H(22) 2.083 ? . .
C(16) H(25) 2.077 ? . .
C(16) H(26) 2.077 ? . .
C(16) H(27) 3.365 ? . .
C(16) H(28) 2.755 ? . .
C(16) H(30) 3.304 ? . .
C(17) H(3) 3.177 ? . 1_655
C(17) H(14) 3.088 ? . 3_756
C(17) H(20) 3.197 ? . .
C(17) H(21) 2.754 ? . .
C(17) H(22) 3.373 ? . .
C(17) H(23) 2.077 ? . .
C(17) H(24) 2.077 ? . .
C(17) H(27) 2.073 ? . .
C(17) H(28) 2.073 ? . .
C(17) H(29) 3.380 ? . .
C(17) H(30) 2.768 ? . .
C(17) H(39) 3.470 ? . 4_655
C(17) H(41) 3.393 ? . 4_655
C(18) H(19) 3.537 ? . 4_555
C(18) H(20) 2.653 ? . .
C(18) H(21) 3.287 ? . .
C(18) H(23) 2.757 ? . .
C(18) H(24) 3.365 ? . .
C(18) H(25) 2.075 ? . .
C(18) H(26) 2.075 ? . .
C(18) H(29) 2.087 ? . .
C(18) H(30) 2.088 ? . .
C(18) H(33) 3.233 ? . 4_555
C(18) H(34) 3.294 ? . 2_755
C(18) H(36) 3.305 ? . 4_555
C(18) H(40) 3.476 ? . 4_555
C(19) H(6) 3.497 ? . .
C(19) H(16) 3.274 ? . .
C(19) H(17) 2.858 ? . .
C(19) H(20) 2.056 ? . .
C(19) H(21) 2.736 ? . .
C(19) H(22) 3.371 ? . .
C(19) H(23) 3.315 ? . .
C(19) H(25) 3.379 ? . .
C(19) H(26) 2.772 ? . .
C(19) H(27) 2.082 ? . .
C(19) H(28) 2.082 ? . .
C(19) H(34) 3.408 ? . 2_755
C(19) H(35) 3.542 ? . 2_755
C(19) H(36) 3.306 ? . 4_555
C(20) H(7) 3.536 ? . .
C(20) H(18) 2.984 ? . .
C(20) H(19) 2.806 ? . .
C(20) H(32) 2.077 ? . .
C(20) H(33) 2.077 ? . .
C(20) H(34) 3.363 ? . .
C(20) H(35) 2.745 ? . .
C(20) H(36) 3.295 ? . .
C(20) H(38) 2.731 ? . .
C(20) H(39) 3.356 ? . .
C(20) H(40) 2.079 ? . .
C(20) H(41) 2.079 ? . .
C(21) H(8) 3.261 ? . 1_655
C(21) H(19) 3.126 ? . .
C(21) H(27) 3.598 ? . 4_554
C(21) H(31) 2.058 ? . .
C(21) H(34) 2.078 ? . .
C(21) H(34) 3.448 ? . 3_755
C(21) H(35) 2.078 ? . .
C(21) H(36) 2.751 ? . .
C(21) H(37) 3.366 ? . .
C(21) H(38) 3.295 ? . .
C(21) H(40) 2.754 ? . .
C(21) H(41) 3.373 ? . .
C(22) H(27) 3.189 ? . 2_745
C(22) H(30) 3.586 ? . 2_745
C(22) H(31) 2.684 ? . .
C(22) H(32) 2.079 ? . .
C(22) H(33) 2.079 ? . .
C(22) H(34) 3.205 ? . 3_755
C(22) H(36) 2.075 ? . .
C(22) H(37) 2.075 ? . .
C(22) H(38) 2.747 ? . .
C(22) H(38) 3.351 ? . 3_655
C(22) H(39) 3.363 ? . .
C(22) H(40) 3.310 ? . .
C(23) H(9) 3.401 ? . 3_655
C(23) H(12) 3.107 ? . 3_655
C(23) H(29) 3.524 ? . 4_554
C(23) H(31) 3.220 ? . .
C(23) H(32) 3.367 ? . .
C(23) H(33) 2.751 ? . .
C(23) H(34) 2.076 ? . .
C(23) H(35) 2.076 ? . .
C(23) H(38) 2.071 ? . .
C(23) H(38) 3.573 ? . 3_655
C(23) H(39) 2.071 ? . .
C(23) H(40) 2.759 ? . .
C(23) H(41) 3.372 ? . .
C(24) H(26) 3.034 ? . 4_454
C(24) H(31) 2.674 ? . .
C(24) H(33) 3.295 ? . .
C(24) H(34) 3.363 ? . .
C(24) H(35) 2.752 ? . .
C(24) H(35) 3.358 ? . 3_655
C(24) H(36) 2.072 ? . .
C(24) H(37) 2.072 ? . .
C(24) H(40) 2.084 ? . .
C(24) H(41) 2.084 ? . .
C(25) H(1) 3.444 ? . 4_554
C(25) H(3) 3.363 ? . 4_554
C(25) H(18) 2.973 ? . .
C(25) H(19) 3.155 ? . .
C(25) H(26) 3.259 ? . 4_454
C(25) H(28) 3.448 ? . 4_554
C(25) H(31) 2.058 ? . .
C(25) H(32) 3.372 ? . .
C(25) H(33) 2.751 ? . .
C(25) H(35) 3.315 ? . .
C(25) H(36) 2.755 ? . .
C(25) H(37) 3.371 ? . .
C(25) H(38) 2.080 ? . .
C(25) H(39) 2.080 ? . .
H(1) Ti(1) 3.548 ? . .
H(1) C(1) 2.050 ? . .
H(1) C(2) 2.713 ? . .
H(1) C(5) 3.360 ? . .
H(1) C(7) 2.858 ? . .
H(1) C(14) 3.434 ? . .
H(1) C(25) 3.444 ? . 4_555
H(1) H(2) 1.600 ? . .
H(1) H(3) 1.600 ? . .
H(1) H(4) 3.277 ? . .
H(1) H(6) 2.265 ? . .
H(1) H(20) 2.452 ? . .
H(1) H(23) 3.342 ? . .
H(1) H(28) 3.017 ? . .
H(1) H(39) 3.061 ? . 4_555
H(1) H(40) 2.760 ? . 4_555
H(1) H(41) 3.544 ? . 4_555
H(2) Ti(1) 3.473 ? . .
H(2) Cl(2) 2.968 ? . .
H(2) C(1) 2.050 ? . .
H(2) C(2) 3.319 ? . .
H(2) C(5) 2.760 ? . .
H(2) C(10) 2.945 ? . .
H(2) C(16) 3.399 ? . 3_756
H(2) H(1) 1.600 ? . .
H(2) H(3) 1.600 ? . .
H(2) H(13) 3.487 ? . .
H(2) H(13) 3.084 ? . 3_656
H(2) H(14) 2.318 ? . .
H(2) H(14) 3.450 ? . 3_656
H(2) H(20) 3.525 ? . .
H(2) H(23) 3.509 ? . .
H(2) H(23) 3.215 ? . 3_756
H(2) H(24) 3.581 ? . 1_455
H(2) H(24) 2.711 ? . 3_756
H(3) C(1) 2.050 ? . .
H(3) C(2) 3.071 ? . .
H(3) C(5) 3.001 ? . .
H(3) C(7) 3.560 ? . .
H(3) C(10) 3.423 ? . .
H(3) C(10) 3.305 ? . 3_656
H(3) C(15) 3.555 ? . 1_455
H(3) C(16) 3.137 ? . 1_455
H(3) C(17) 3.177 ? . 1_455
H(3) C(25) 3.363 ? . 4_555
H(3) H(1) 1.600 ? . .
H(3) H(2) 1.600 ? . .
H(3) H(6) 3.301 ? . .
H(3) H(13) 3.590 ? . .
H(3) H(13) 2.978 ? . 3_656
H(3) H(14) 3.075 ? . .
H(3) H(14) 2.813 ? . 3_656
H(3) H(21) 3.008 ? . 1_455
H(3) H(24) 2.544 ? . 1_455
H(3) H(25) 3.498 ? . 1_455
H(3) H(26) 2.515 ? . 1_455
H(3) H(39) 3.011 ? . 4_555
H(3) H(40) 3.030 ? . 4_555
H(3) H(41) 3.018 ? . 4_555
H(4) Cl(1) 2.756 ? . 2_655
H(4) C(1) 3.049 ? . .
H(4) C(2) 2.045 ? . .
H(4) C(3) 3.006 ? . .
H(4) C(6) 3.544 ? . .
H(4) C(8) 3.477 ? . .
H(4) C(12) 3.571 ? . 1_455
H(4) H(1) 3.277 ? . .
H(4) H(5) 1.600 ? . .
H(4) H(6) 1.600 ? . .
H(4) H(7) 3.125 ? . .
H(4) H(11) 3.039 ? . 2_655
H(4) H(12) 3.529 ? . 2_655
H(4) H(16) 2.688 ? . 1_455
H(4) H(21) 2.985 ? . 1_455
H(4) H(30) 3.426 ? . 1_455
H(4) H(39) 2.919 ? . 4_555
H(5) Ti(1) 3.533 ? . .
H(5) N(1) 2.861 ? . .
H(5) N(2) 3.211 ? . .
H(5) N(3) 3.359 ? . .
H(5) C(1) 3.331 ? . .
H(5) C(2) 2.045 ? . .
H(5) C(3) 2.727 ? . .
H(5) C(8) 2.883 ? . .
H(5) C(9) 3.387 ? . 2_655
H(5) C(11) 2.830 ? . .
H(5) H(4) 1.600 ? . .
H(5) H(6) 1.600 ? . .
H(5) H(7) 2.244 ? . .
H(5) H(8) 3.435 ? . .
H(5) H(11) 2.462 ? . 2_655
H(5) H(12) 3.583 ? . 2_655
H(5) H(15) 3.050 ? . 2_655
H(5) H(16) 3.552 ? . 1_455
H(5) H(20) 3.380 ? . .
H(6) Ti(1) 3.573 ? . .
H(6) N(1) 3.043 ? . .
H(6) N(2) 3.076 ? . .
H(6) C(1) 2.729 ? . .
H(6) C(2) 2.045 ? . .
H(6) C(3) 3.336 ? . .
H(6) C(6) 2.869 ? . .
H(6) C(9) 3.597 ? . 2_655
H(6) C(11) 3.162 ? . .
H(6) C(14) 3.030 ? . .
H(6) C(19) 3.497 ? . .
H(6) H(1) 2.265 ? . .
H(6) H(3) 3.301 ? . .
H(6) H(4) 1.600 ? . .
H(6) H(5) 1.600 ? . .
H(6) H(11) 2.917 ? . 2_655
H(6) H(12) 3.395 ? . 2_655
H(6) H(20) 2.344 ? . .
H(6) H(29) 3.037 ? . .
H(6) H(36) 3.277 ? . 4_555
H(6) H(39) 3.016 ? . 4_555
H(7) N(1) 3.505 ? . .
H(7) C(2) 2.703 ? . .
H(7) C(3) 2.050 ? . .
H(7) C(4) 3.370 ? . .
H(7) C(7) 2.803 ? . .
H(7) C(20) 3.536 ? . .
H(7) H(4) 3.125 ? . .
H(7) H(5) 2.244 ? . .
H(7) H(8) 1.600 ? . .
H(7) H(9) 1.600 ? . .
H(7) H(15) 3.327 ? . 2_655
H(7) H(16) 3.236 ? . 1_455
H(7) H(19) 3.432 ? . 1_455
H(7) H(25) 3.273 ? . 4_454
H(7) H(31) 2.878 ? . .
H(7) H(41) 2.977 ? . .
H(8) N(3) 3.394 ? . 1_455
H(8) C(2) 3.130 ? . .
H(8) C(3) 2.050 ? . .
H(8) C(4) 2.943 ? . .
H(8) C(9) 3.278 ? . .
H(8) C(12) 3.225 ? . 1_455
H(8) C(13) 3.077 ? . 1_455
H(8) C(21) 3.261 ? . 1_455
H(8) H(5) 3.435 ? . .
H(8) H(7) 1.600 ? . .
H(8) H(9) 1.600 ? . .
H(8) H(10) 3.316 ? . .
H(8) H(12) 2.999 ? . .
H(8) H(16) 2.591 ? . 1_455
H(8) H(19) 2.450 ? . 1_455
H(8) H(25) 3.592 ? . 4_454
H(8) H(27) 3.254 ? . 4_454
H(8) H(32) 3.071 ? . 1_455
H(8) H(33) 2.632 ? . 1_455
H(9) Ti(1) 3.412 ? . .
H(9) Cl(1) 3.149 ? . .
H(9) C(2) 3.295 ? . .
H(9) C(3) 2.050 ? . .
H(9) C(4) 2.789 ? . .
H(9) C(9) 3.011 ? . .
H(9) C(23) 3.401 ? . 3_655
H(9) H(7) 1.600 ? . .
H(9) H(8) 1.600 ? . .
H(9) H(10) 3.472 ? . .
H(9) H(12) 2.424 ? . .
H(9) H(27) 3.288 ? . 4_454
H(9) H(31) 2.836 ? . .
H(9) H(33) 3.350 ? . 1_455
H(9) H(34) 3.553 ? . 3_655
H(9) H(37) 2.505 ? . 3_655
H(9) H(38) 3.134 ? . .
H(10) C(3) 3.029 ? . .
H(10) C(4) 2.048 ? . .
H(10) C(5) 3.016 ? . .
H(10) C(8) 3.491 ? . .
H(10) C(10) 3.470 ? . .
H(10) C(12) 3.543 ? . 2_645
H(10) H(8) 3.316 ? . .
H(10) H(9) 3.472 ? . .
H(10) H(11) 1.600 ? . .
H(10) H(12) 1.600 ? . .
H(10) H(13) 3.357 ? . .
H(10) H(15) 3.382 ? . .
H(10) H(17) 2.766 ? . 2_645
H(10) H(18) 3.365 ? . 2_645
H(10) H(22) 3.097 ? . 1_455
H(10) H(29) 3.117 ? . 2_645
H(10) H(32) 2.655 ? . 1_455
H(11) Cl(1) 3.356 ? . .
H(11) N(2) 3.427 ? . 2_645
H(11) C(3) 3.343 ? . .
H(11) C(4) 2.048 ? . .
H(11) C(5) 2.726 ? . .
H(11) C(7) 2.965 ? . 2_645
H(11) C(10) 2.855 ? . .
H(11) H(4) 3.039 ? . 2_645
H(11) H(5) 2.462 ? . 2_645
H(11) H(6) 2.917 ? . 2_645
H(11) H(10) 1.600 ? . .
H(11) H(12) 1.600 ? . .
H(11) H(13) 3.084 ? . .
H(11) H(15) 2.367 ? . .
H(11) H(17) 3.233 ? . 2_645
H(11) H(18) 3.205 ? . 2_645
H(11) H(29) 3.254 ? . 2_645
H(12) Cl(1) 3.003 ? . .
H(12) C(3) 2.733 ? . .
H(12) C(4) 2.048 ? . .
H(12) C(5) 3.328 ? . .
H(12) C(8) 2.854 ? . .
H(12) C(23) 3.107 ? . 3_655
H(12) H(4) 3.529 ? . 2_645
H(12) H(5) 3.583 ? . 2_645
H(12) H(6) 3.395 ? . 2_645
H(12) H(8) 2.999 ? . .
H(12) H(9) 2.424 ? . .
H(12) H(10) 1.600 ? . .
H(12) H(11) 1.600 ? . .
H(12) H(29) 2.979 ? . 2_645
H(12) H(32) 3.068 ? . 1_455
H(12) H(36) 2.751 ? . 3_655
H(12) H(37) 2.552 ? . 3_655
H(13) C(1) 3.103 ? . .
H(13) C(4) 2.956 ? . .
H(13) C(5) 2.048 ? . .
H(13) C(6) 3.457 ? . 3_656
H(13) C(9) 3.333 ? . .
H(13) C(15) 3.561 ? . 1_455
H(13) C(16) 3.402 ? . 1_455
H(13) H(2) 3.487 ? . .
H(13) H(2) 3.084 ? . 3_656
H(13) H(3) 3.590 ? . .
H(13) H(3) 2.978 ? . 3_656
H(13) H(10) 3.357 ? . .
H(13) H(11) 3.084 ? . .
H(13) H(14) 1.600 ? . .
H(13) H(15) 1.600 ? . .
H(13) H(18) 2.754 ? . 2_645
H(13) H(22) 3.091 ? . 1_455
H(13) H(24) 2.644 ? . 1_455
H(13) H(41) 3.176 ? . 2_645
H(14) Cl(2) 3.117 ? . .
H(14) C(1) 2.711 ? . .
H(14) C(4) 3.344 ? . .
H(14) C(5) 2.048 ? . .
H(14) C(6) 2.825 ? . .
H(14) C(6) 3.567 ? . 3_656
H(14) C(16) 3.151 ? . 3_756
H(14) C(17) 3.088 ? . 3_756
H(14) H(2) 2.318 ? . .
H(14) H(2) 3.450 ? . 3_656
H(14) H(3) 3.075 ? . .
H(14) H(3) 2.813 ? . 3_656
H(14) H(13) 1.600 ? . .
H(14) H(15) 1.600 ? . .
H(14) H(23) 3.478 ? . 3_756
H(14) H(24) 3.289 ? . 1_455
H(14) H(24) 2.502 ? . 3_756
H(14) H(25) 2.586 ? . 3_756
H(14) H(26) 3.107 ? . 3_756
H(14) H(41) 3.365 ? . 2_645
H(15) Ti(1) 3.560 ? . .
H(15) Cl(2) 3.413 ? . .
H(15) C(1) 3.316 ? . .
H(15) C(4) 2.756 ? . .
H(15) C(5) 2.048 ? . .
H(15) C(9) 2.950 ? . .
H(15) H(5) 3.050 ? . 2_645
H(15) H(7) 3.327 ? . 2_645
H(15) H(10) 3.382 ? . .
H(15) H(11) 2.367 ? . .
H(15) H(13) 1.600 ? . .
H(15) H(14) 1.600 ? . .
H(15) H(18) 3.090 ? . 2_645
H(15) H(25) 2.998 ? . 3_756
H(15) H(41) 2.790 ? . 2_645
H(16) Cl(1) 3.437 ? . 2_755
H(16) N(2) 2.044 ? . .
H(16) N(3) 2.888 ? . .
H(16) C(2) 3.393 ? . 1_655
H(16) C(3) 3.282 ? . 1_655
H(16) C(7) 3.339 ? . 1_655
H(16) C(8) 3.160 ? . 1_655
H(16) C(11) 2.854 ? . .
H(16) C(13) 2.108 ? . .
H(16) C(14) 2.823 ? . .
H(16) C(15) 3.076 ? . .
H(16) C(19) 3.274 ? . .
H(16) H(4) 2.688 ? . 1_655
H(16) H(5) 3.552 ? . 1_655
H(16) H(7) 3.236 ? . 1_655
H(16) H(8) 2.591 ? . 1_655
H(16) H(17) 1.614 ? . .
H(16) H(18) 2.840 ? . .
H(16) H(19) 2.271 ? . .
H(16) H(21) 2.581 ? . .
H(16) H(22) 3.361 ? . .
H(16) H(30) 2.818 ? . .
H(17) Cl(1) 3.081 ? . 2_755
H(17) Cl(2) 3.208 ? . 2_755
H(17) N(2) 2.044 ? . .
H(17) N(3) 3.112 ? . .
H(17) C(9) 3.425 ? . 2_655
H(17) C(11) 3.075 ? . .
H(17) C(13) 2.108 ? . .
H(17) C(14) 2.910 ? . .
H(17) C(19) 2.858 ? . .
H(17) H(10) 2.766 ? . 2_655
H(17) H(11) 3.233 ? . 2_655
H(17) H(16) 1.614 ? . .
H(17) H(18) 2.271 ? . .
H(17) H(19) 2.688 ? . .
H(17) H(21) 3.576 ? . .
H(17) H(29) 2.803 ? . .
H(17) H(30) 2.481 ? . .
H(18) Cl(2) 3.110 ? . 2_755
H(18) N(2) 2.890 ? . .
H(18) N(3) 2.042 ? . .
H(18) C(10) 3.365 ? . 2_655
H(18) C(11) 2.911 ? . .
H(18) C(12) 2.108 ? . .
H(18) C(20) 2.984 ? . .
H(18) C(25) 2.973 ? . .
H(18) H(10) 3.365 ? . 2_655
H(18) H(11) 3.205 ? . 2_655
H(18) H(13) 2.754 ? . 2_655
H(18) H(15) 3.090 ? . 2_655
H(18) H(16) 2.840 ? . .
H(18) H(17) 2.271 ? . .
H(18) H(19) 1.614 ? . .
H(18) H(40) 2.642 ? . .
H(18) H(41) 2.866 ? . .
H(19) Cl(2) 3.125 ? . 2_755
H(19) N(2) 3.115 ? . .
H(19) N(3) 2.042 ? . .
H(19) C(8) 3.332 ? . 1_655
H(19) C(11) 3.041 ? . .
H(19) C(12) 2.108 ? . .
H(19) C(18) 3.537 ? . 4_554
H(19) C(20) 2.806 ? . .
H(19) C(21) 3.126 ? . .
H(19) C(25) 3.155 ? . .
H(19) H(7) 3.432 ? . 1_655
H(19) H(8) 2.450 ? . 1_655
H(19) H(16) 2.271 ? . .
H(19) H(17) 2.688 ? . .
H(19) H(18) 1.614 ? . .
H(19) H(25) 3.157 ? . 4_554
H(19) H(27) 3.407 ? . 4_554
H(19) H(28) 2.980 ? . 4_554
H(19) H(32) 3.486 ? . .
H(19) H(33) 2.617 ? . .
H(19) H(40) 2.655 ? . .
H(19) H(41) 3.535 ? . .
H(20) Ti(1) 3.541 ? . .
H(20) N(1) 2.587 ? . .
H(20) N(2) 2.002 ? . .
H(20) C(2) 3.536 ? . .
H(20) C(6) 3.264 ? . .
H(20) C(7) 3.150 ? . .
H(20) C(11) 2.580 ? . .
H(20) C(12) 3.358 ? . .
H(20) C(15) 2.058 ? . .
H(20) C(16) 2.657 ? . .
H(20) C(17) 3.197 ? . .
H(20) C(18) 2.653 ? . .
H(20) C(19) 2.056 ? . .
H(20) H(1) 2.452 ? . .
H(20) H(2) 3.525 ? . .
H(20) H(5) 3.380 ? . .
H(20) H(6) 2.344 ? . .
H(20) H(21) 2.865 ? . .
H(20) H(22) 2.365 ? . .
H(20) H(23) 2.503 ? . .
H(20) H(24) 3.568 ? . .
H(20) H(27) 3.565 ? . .
H(20) H(28) 2.500 ? . .
H(20) H(29) 2.361 ? . .
H(20) H(30) 2.865 ? . .
H(21) N(2) 2.725 ? . .
H(21) C(1) 2.772 ? . 1_655
H(21) C(2) 2.794 ? . 1_655
H(21) C(3) 3.135 ? . 1_655
H(21) C(4) 3.257 ? . 1_655
H(21) C(5) 3.059 ? . 1_655
H(21) C(6) 3.409 ? . 1_655
H(21) C(7) 3.405 ? . 1_655
H(21) C(11) 3.536 ? . .
H(21) C(12) 3.078 ? . .
H(21) C(14) 2.081 ? . .
H(21) C(16) 2.083 ? . .
H(21) C(17) 2.754 ? . .
H(21) C(18) 3.287 ? . .
H(21) C(19) 2.736 ? . .
H(21) H(3) 3.008 ? . 1_655
H(21) H(4) 2.985 ? . 1_655
H(21) H(16) 2.581 ? . .
H(21) H(17) 3.576 ? . .
H(21) H(20) 2.865 ? . .
H(21) H(22) 1.603 ? . .
H(21) H(23) 2.877 ? . .
H(21) H(24) 2.362 ? . .
H(21) H(26) 2.628 ? . .
H(21) H(30) 2.587 ? . .
H(22) Cl(2) 3.364 ? . .
H(22) N(1) 2.875 ? . .
H(22) N(2) 2.674 ? . .
H(22) C(4) 3.264 ? . 1_655
H(22) C(5) 3.242 ? . 1_655
H(22) C(11) 2.908 ? . .
H(22) C(12) 3.578 ? . .
H(22) C(14) 2.081 ? . .
H(22) C(16) 2.083 ? . .
H(22) C(17) 3.373 ? . .
H(22) C(19) 3.371 ? . .
H(22) H(10) 3.097 ? . 1_655
H(22) H(13) 3.091 ? . 1_655
H(22) H(16) 3.361 ? . .
H(22) H(20) 2.365 ? . .
H(22) H(21) 1.603 ? . .
H(22) H(23) 2.360 ? . .
H(22) H(24) 2.392 ? . .
H(23) Cl(2) 3.532 ? . .
H(23) Cl(2) 3.486 ? . 3_756
H(23) C(14) 2.731 ? . .
H(23) C(15) 2.079 ? . .
H(23) C(17) 2.077 ? . .
H(23) C(18) 2.757 ? . .
H(23) C(19) 3.315 ? . .
H(23) H(1) 3.342 ? . .
H(23) H(2) 3.509 ? . .
H(23) H(2) 3.215 ? . 3_756
H(23) H(14) 3.478 ? . 3_756
H(23) H(20) 2.503 ? . .
H(23) H(21) 2.877 ? . .
H(23) H(22) 2.360 ? . .
H(23) H(24) 1.602 ? . .
H(23) H(25) 2.347 ? . .
H(23) H(26) 2.871 ? . .
H(23) H(28) 2.628 ? . .
H(24) C(1) 3.339 ? . 1_655
H(24) C(5) 3.323 ? . 1_655
H(24) C(6) 3.261 ? . 1_655
H(24) C(10) 3.213 ? . 1_655
H(24) C(10) 3.468 ? . 3_756
H(24) C(14) 3.358 ? . .
H(24) C(15) 2.079 ? . .
H(24) C(17) 2.077 ? . .
H(24) C(18) 3.365 ? . .
H(24) H(2) 3.581 ? . 1_655
H(24) H(2) 2.711 ? . 3_756
H(24) H(3) 2.544 ? . 1_655
H(24) H(13) 2.644 ? . 1_655
H(24) H(14) 3.289 ? . 1_655
H(24) H(14) 2.502 ? . 3_756
H(24) H(20) 3.568 ? . .
H(24) H(21) 2.362 ? . .
H(24) H(22) 2.392 ? . .
H(24) H(23) 1.602 ? . .
H(24) H(25) 2.393 ? . .
H(24) H(26) 2.347 ? . .
H(25) Cl(2) 3.045 ? . 3_756
H(25) C(10) 3.231 ? . 3_756
H(25) C(15) 3.372 ? . .
H(25) C(16) 2.077 ? . .
H(25) C(18) 2.075 ? . .
H(25) C(19) 3.379 ? . .
H(25) H(3) 3.498 ? . 1_655
H(25) H(7) 3.273 ? . 4_655
H(25) H(8) 3.592 ? . 4_655
H(25) H(14) 2.586 ? . 3_756
H(25) H(15) 2.998 ? . 3_756
H(25) H(19) 3.157 ? . 4_555
H(25) H(23) 2.347 ? . .
H(25) H(24) 2.393 ? . .
H(25) H(26) 1.602 ? . .
H(25) H(27) 2.388 ? . .
H(25) H(28) 2.343 ? . .
H(25) H(41) 3.229 ? . 4_655
H(26) C(6) 3.424 ? . 1_655
H(26) C(14) 3.312 ? . .
H(26) C(15) 2.762 ? . .
H(26) C(16) 2.077 ? . .
H(26) C(18) 2.075 ? . .
H(26) C(19) 2.772 ? . .
H(26) C(24) 3.034 ? . 4_655
H(26) C(25) 3.259 ? . 4_655
H(26) H(3) 2.515 ? . 1_655
H(26) H(14) 3.107 ? . 3_756
H(26) H(21) 2.628 ? . .
H(26) H(23) 2.871 ? . .
H(26) H(24) 2.347 ? . .
H(26) H(25) 1.602 ? . .
H(26) H(27) 2.345 ? . .
H(26) H(28) 2.868 ? . .
H(26) H(30) 2.644 ? . .
H(26) H(38) 2.969 ? . 4_655
H(26) H(39) 2.516 ? . 4_655
H(26) H(41) 2.660 ? . 4_655
H(27) C(8) 3.573 ? . 4_655
H(27) C(14) 3.354 ? . .
H(27) C(16) 3.365 ? . .
H(27) C(17) 2.073 ? . .
H(27) C(19) 2.082 ? . .
H(27) C(21) 3.598 ? . 4_555
H(27) C(22) 3.189 ? . 2_755
H(27) H(8) 3.254 ? . 4_655
H(27) H(9) 3.288 ? . 4_655
H(27) H(19) 3.407 ? . 4_555
H(27) H(20) 3.565 ? . .
H(27) H(25) 2.388 ? . .
H(27) H(26) 2.345 ? . .
H(27) H(28) 1.601 ? . .
H(27) H(29) 2.397 ? . .
H(27) H(30) 2.365 ? . .
H(27) H(33) 2.644 ? . 4_555
H(27) H(34) 2.496 ? . 2_755
H(27) H(35) 2.996 ? . 2_755
H(27) H(36) 3.215 ? . 4_555
H(27) H(38) 3.233 ? . 4_655
H(28) C(14) 2.727 ? . .
H(28) C(15) 3.304 ? . .
H(28) C(16) 2.755 ? . .
H(28) C(17) 2.073 ? . .
H(28) C(19) 2.082 ? . .
H(28) C(25) 3.448 ? . 4_555
H(28) H(1) 3.017 ? . .
H(28) H(19) 2.980 ? . 4_555
H(28) H(20) 2.500 ? . .
H(28) H(23) 2.628 ? . .
H(28) H(25) 2.343 ? . .
H(28) H(26) 2.868 ? . .
H(28) H(27) 1.601 ? . .
H(28) H(29) 2.361 ? . .
H(28) H(30) 2.880 ? . .
H(28) H(33) 2.905 ? . 4_555
H(28) H(36) 2.896 ? . 4_555
H(28) H(40) 2.546 ? . 4_555
H(29) N(2) 2.640 ? . .
H(29) C(9) 3.301 ? . 2_655
H(29) C(12) 3.181 ? . .
H(29) C(14) 2.080 ? . .
H(29) C(15) 3.372 ? . .
H(29) C(17) 3.380 ? . .
H(29) C(18) 2.087 ? . .
H(29) C(23) 3.524 ? . 4_555
H(29) H(6) 3.037 ? . .
H(29) H(10) 3.117 ? . 2_655
H(29) H(11) 3.254 ? . 2_655
H(29) H(12) 2.979 ? . 2_655
H(29) H(17) 2.803 ? . .
H(29) H(20) 2.361 ? . .
H(29) H(27) 2.397 ? . .
H(29) H(28) 2.361 ? . .
H(29) H(30) 1.604 ? . .
H(29) H(32) 3.298 ? . 2_755
H(29) H(34) 3.060 ? . 2_755
H(29) H(35) 3.472 ? . 2_755
H(29) H(36) 2.546 ? . 4_555
H(30) Cl(1) 3.129 ? . 2_755
H(30) N(2) 2.699 ? . .
H(30) C(12) 2.782 ? . .
H(30) C(14) 2.080 ? . .
H(30) C(15) 2.740 ? . .
H(30) C(16) 3.304 ? . .
H(30) C(17) 2.768 ? . .
H(30) C(18) 2.088 ? . .
H(30) C(22) 3.586 ? . 2_755
H(30) H(4) 3.426 ? . 1_655
H(30) H(16) 2.818 ? . .
H(30) H(17) 2.481 ? . .
H(30) H(20) 2.865 ? . .
H(30) H(21) 2.587 ? . .
H(30) H(26) 2.644 ? . .
H(30) H(27) 2.365 ? . .
H(30) H(28) 2.880 ? . .
H(30) H(29) 1.604 ? . .
H(30) H(34) 3.332 ? . 2_755
H(30) H(35) 3.015 ? . 2_755
H(30) H(39) 3.296 ? . 4_655
H(31) Ti(1) 3.287 ? . .
H(31) Cl(1) 2.954 ? . .
H(31) N(1) 2.491 ? . .
H(31) N(3) 2.002 ? . .
H(31) C(8) 3.219 ? . .
H(31) C(11) 2.533 ? . .
H(31) C(13) 3.362 ? . .
H(31) C(21) 2.058 ? . .
H(31) C(22) 2.684 ? . .
H(31) C(23) 3.220 ? . .
H(31) C(24) 2.674 ? . .
H(31) C(25) 2.058 ? . .
H(31) H(7) 2.878 ? . .
H(31) H(9) 2.836 ? . .
H(31) H(32) 2.353 ? . .
H(31) H(33) 2.864 ? . .
H(31) H(34) 3.592 ? . .
H(31) H(35) 2.540 ? . .
H(31) H(38) 2.524 ? . .
H(31) H(39) 3.583 ? . .
H(31) H(40) 2.865 ? . .
H(31) H(41) 2.353 ? . .
H(32) Cl(1) 3.504 ? . .
H(32) N(1) 3.232 ? . .
H(32) N(3) 2.651 ? . .
H(32) C(9) 3.291 ? . 1_655
H(32) C(11) 3.124 ? . .
H(32) C(20) 2.077 ? . .
H(32) C(22) 2.079 ? . .
H(32) C(23) 3.367 ? . .
H(32) C(25) 3.372 ? . .
H(32) H(8) 3.071 ? . 1_655
H(32) H(10) 2.655 ? . 1_655
H(32) H(12) 3.068 ? . 1_655
H(32) H(19) 3.486 ? . .
H(32) H(29) 3.298 ? . 2_745
H(32) H(31) 2.353 ? . .
H(32) H(33) 1.603 ? . .
H(32) H(34) 2.393 ? . .
H(32) H(35) 2.354 ? . .
H(33) N(3) 2.682 ? . .
H(33) C(8) 3.416 ? . 1_655
H(33) C(13) 3.109 ? . .
H(33) C(18) 3.233 ? . 4_554
H(33) C(20) 2.077 ? . .
H(33) C(22) 2.079 ? . .
H(33) C(23) 2.751 ? . .
H(33) C(24) 3.295 ? . .
H(33) C(25) 2.751 ? . .
H(33) H(8) 2.632 ? . 1_655
H(33) H(9) 3.350 ? . 1_655
H(33) H(19) 2.617 ? . .
H(33) H(27) 2.644 ? . 4_554
H(33) H(28) 2.905 ? . 4_554
H(33) H(31) 2.864 ? . .
H(33) H(32) 1.603 ? . .
H(33) H(34) 2.355 ? . .
H(33) H(34) 2.897 ? . 3_755
H(33) H(35) 2.874 ? . .
H(33) H(36) 2.619 ? . .
H(33) H(40) 2.615 ? . .
H(34) C(18) 3.294 ? . 2_745
H(34) C(19) 3.408 ? . 2_745
H(34) C(20) 3.363 ? . .
H(34) C(21) 2.078 ? . .
H(34) C(21) 3.448 ? . 3_755
H(34) C(22) 3.205 ? . 3_755
H(34) C(23) 2.076 ? . .
H(34) C(24) 3.363 ? . .
H(34) H(9) 3.553 ? . 3_655
H(34) H(27) 2.496 ? . 2_745
H(34) H(29) 3.060 ? . 2_745
H(34) H(30) 3.332 ? . 2_745
H(34) H(31) 3.592 ? . .
H(34) H(32) 2.393 ? . .
H(34) H(33) 2.355 ? . .
H(34) H(33) 2.897 ? . 3_755
H(34) H(34) 2.487 ? . 3_755
H(34) H(35) 1.602 ? . .
H(34) H(36) 2.349 ? . .
H(34) H(36) 3.115 ? . 3_755
H(34) H(37) 2.390 ? . .
H(34) H(38) 3.580 ? . 3_655
H(35) Cl(1) 3.064 ? . .
H(35) C(19) 3.542 ? . 2_745
H(35) C(20) 2.745 ? . .
H(35) C(21) 2.078 ? . .
H(35) C(23) 2.076 ? . .
H(35) C(24) 2.752 ? . .
H(35) C(24) 3.358 ? . 3_655
H(35) C(25) 3.315 ? . .
H(35) H(27) 2.996 ? . 2_745
H(35) H(29) 3.472 ? . 2_745
H(35) H(30) 3.015 ? . 2_745
H(35) H(31) 2.540 ? . .
H(35) H(32) 2.354 ? . .
H(35) H(33) 2.874 ? . .
H(35) H(34) 1.602 ? . .
H(35) H(36) 2.871 ? . .
H(35) H(37) 2.349 ? . .
H(35) H(37) 3.267 ? . 3_655
H(35) H(38) 2.617 ? . .
H(35) H(38) 2.587 ? . 3_655
H(35) H(39) 3.454 ? . 3_655
H(36) C(18) 3.305 ? . 4_554
H(36) C(19) 3.306 ? . 4_554
H(36) C(20) 3.295 ? . .
H(36) C(21) 2.751 ? . .
H(36) C(22) 2.075 ? . .
H(36) C(24) 2.072 ? . .
H(36) C(25) 2.755 ? . .
H(36) H(6) 3.277 ? . 4_554
H(36) H(12) 2.751 ? . 3_655
H(36) H(27) 3.215 ? . 4_554
H(36) H(28) 2.896 ? . 4_554
H(36) H(29) 2.546 ? . 4_554
H(36) H(33) 2.619 ? . .
H(36) H(34) 2.349 ? . .
H(36) H(34) 3.115 ? . 3_755
H(36) H(35) 2.871 ? . .
H(36) H(37) 1.602 ? . .
H(36) H(38) 2.867 ? . .
H(36) H(39) 2.346 ? . .
H(36) H(40) 2.625 ? . .
H(37) Cl(1) 2.945 ? . 3_655
H(37) C(8) 3.466 ? . 3_655
H(37) C(9) 3.513 ? . 3_655
H(37) C(21) 3.366 ? . .
H(37) C(22) 2.075 ? . .
H(37) C(24) 2.072 ? . .
H(37) C(25) 3.371 ? . .
H(37) H(9) 2.505 ? . 3_655
H(37) H(12) 2.552 ? . 3_655
H(37) H(34) 2.390 ? . .
H(37) H(35) 2.349 ? . .
H(37) H(35) 3.267 ? . 3_655
H(37) H(36) 1.602 ? . .
H(37) H(38) 2.346 ? . .
H(37) H(38) 3.041 ? . 3_655
H(37) H(39) 2.381 ? . .
H(38) C(20) 2.731 ? . .
H(38) C(21) 3.295 ? . .
H(38) C(22) 2.747 ? . .
H(38) C(22) 3.351 ? . 3_655
H(38) C(23) 2.071 ? . .
H(38) C(23) 3.573 ? . 3_655
H(38) C(25) 2.080 ? . .
H(38) H(9) 3.134 ? . .
H(38) H(26) 2.969 ? . 4_454
H(38) H(27) 3.233 ? . 4_454
H(38) H(31) 2.524 ? . .
H(38) H(34) 3.580 ? . 3_655
H(38) H(35) 2.617 ? . .
H(38) H(35) 2.587 ? . 3_655
H(38) H(36) 2.867 ? . .
H(38) H(37) 2.346 ? . .
H(38) H(37) 3.041 ? . 3_655
H(38) H(38) 3.478 ? . 3_655
H(38) H(39) 1.602 ? . .
H(38) H(40) 2.877 ? . .
H(38) H(41) 2.358 ? . .
H(39) Cl(1) 3.378 ? . 3_655
H(39) C(6) 3.454 ? . 4_554
H(39) C(7) 3.391 ? . 4_554
H(39) C(17) 3.470 ? . 4_454
H(39) C(20) 3.356 ? . .
H(39) C(22) 3.363 ? . .
H(39) C(23) 2.071 ? . .
H(39) C(25) 2.080 ? . .
H(39) H(1) 3.061 ? . 4_554
H(39) H(3) 3.011 ? . 4_554
H(39) H(4) 2.919 ? . 4_554
H(39) H(6) 3.016 ? . 4_554
H(39) H(26) 2.516 ? . 4_454
H(39) H(30) 3.296 ? . 4_454
H(39) H(31) 3.583 ? . .
H(39) H(35) 3.454 ? . 3_655
H(39) H(36) 2.346 ? . .
H(39) H(37) 2.381 ? . .
H(39) H(38) 1.602 ? . .
H(39) H(40) 2.361 ? . .
H(39) H(41) 2.395 ? . .
H(40) N(3) 2.691 ? . .
H(40) C(6) 3.305 ? . 4_554
H(40) C(13) 2.783 ? . .
H(40) C(18) 3.476 ? . 4_554
H(40) C(20) 2.079 ? . .
H(40) C(21) 2.754 ? . .
H(40) C(22) 3.310 ? . .
H(40) C(23) 2.759 ? . .
H(40) C(24) 2.084 ? . .
H(40) H(1) 2.760 ? . 4_554
H(40) H(3) 3.030 ? . 4_554
H(40) H(18) 2.642 ? . .
H(40) H(19) 2.655 ? . .
H(40) H(28) 2.546 ? . 4_554
H(40) H(31) 2.865 ? . .
H(40) H(33) 2.615 ? . .
H(40) H(36) 2.625 ? . .
H(40) H(38) 2.877 ? . .
H(40) H(39) 2.361 ? . .
H(40) H(41) 1.604 ? . .
H(41) N(3) 2.667 ? . .
H(41) C(10) 3.284 ? . 2_655
H(41) C(13) 3.187 ? . .
H(41) C(17) 3.393 ? . 4_454
H(41) C(20) 2.079 ? . .
H(41) C(21) 3.373 ? . .
H(41) C(23) 3.372 ? . .
H(41) C(24) 2.084 ? . .
H(41) H(1) 3.544 ? . 4_554
H(41) H(3) 3.018 ? . 4_554
H(41) H(7) 2.977 ? . .
H(41) H(13) 3.176 ? . 2_655
H(41) H(14) 3.365 ? . 2_655
H(41) H(15) 2.790 ? . 2_655
H(41) H(18) 2.866 ? . .
H(41) H(19) 3.535 ? . .
H(41) H(25) 3.229 ? . 4_454
H(41) H(26) 2.660 ? . 4_454
H(41) H(31) 2.353 ? . .
H(41) H(38) 2.358 ? . .
H(41) H(39) 2.395 ? . .
H(41) H(40) 1.604 ? . .


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

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

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

#     End of CIF

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

####################################################################### 
# 
# 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_Cps-36Ph2NHC
_database_code_depnum_ccdc_archive 'CCDC 1403202'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C25 H29 Cl2 N3 Ti'
_chemical_formula_moiety         'C25 H29 Cl2 N3 Ti'
_chemical_formula_weight         490.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.6563(3)
_cell_length_b                   7.42574(18)
_cell_length_c                   36.5572(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0965(9)
_cell_angle_gamma                90.0000
_cell_volume                     2343.86(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20249
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024.00
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.964

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22274
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_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             5362
_reflns_number_gt                4574
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0968
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5362
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0476P)²+0.8443P] 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         0.500
_refine_diff_density_min         -0.310
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.29448(3) 0.36498(4) 0.862486(8) 0.01308(9) Uani 1.0 4 d . . .
Cl1 Cl 0.52951(5) 0.36063(6) 0.897231(12) 0.02064(11) Uani 1.0 4 d . . .
Cl2 Cl 0.35841(5) 0.21308(6) 0.810851(11) 0.02130(11) Uani 1.0 4 d . . .
N1 N 0.17373(17) 0.2089(2) 0.88574(4) 0.0156(3) Uani 1.0 4 d . . .
N2 N -0.07396(17) 0.0701(2) 0.88360(4) 0.0160(3) Uani 1.0 4 d . . .
N3 N 0.03809(17) 0.1358(2) 0.93840(4) 0.0168(3) Uani 1.0 4 d . . .
C1 C 0.2846(2) 0.6352(3) 0.82697(5) 0.0174(4) Uani 1.0 4 d . . .
C2 C 0.1341(2) 0.5560(3) 0.82532(5) 0.0171(4) Uani 1.0 4 d . . .
C3 C 0.0804(2) 0.5617(3) 0.86113(5) 0.0158(4) Uani 1.0 4 d . . .
C4 C 0.1994(2) 0.6371(3) 0.88504(5) 0.0158(4) Uani 1.0 4 d . . .
C5 C 0.3246(2) 0.6855(3) 0.86373(5) 0.0166(4) Uani 1.0 4 d . . .
C6 C 0.3818(3) 0.6707(3) 0.79531(5) 0.0282(5) Uani 1.0 4 d . . .
C7 C 0.0421(3) 0.4867(3) 0.79188(5) 0.0251(4) Uani 1.0 4 d . . .
C8 C -0.0802(2) 0.5151(3) 0.87049(6) 0.0231(4) Uani 1.0 4 d . . .
C9 C 0.1921(3) 0.6689(3) 0.92565(5) 0.0218(4) Uani 1.0 4 d . . .
C10 C 0.4665(3) 0.7881(3) 0.87705(5) 0.0234(4) Uani 1.0 4 d . . .
C11 C 0.0557(2) 0.1425(3) 0.90100(4) 0.0145(4) Uani 1.0 4 d . . .
C12 C -0.1832(2) 0.0073(3) 0.90975(5) 0.0181(4) Uani 1.0 4 d . . .
C13 C -0.1250(2) 0.1036(3) 0.94482(5) 0.0181(4) Uani 1.0 4 d . . .
C14 C -0.0988(2) 0.0401(3) 0.84504(4) 0.0154(4) Uani 1.0 4 d . . .
C15 C 0.0205(2) -0.0221(3) 0.82491(5) 0.0173(4) Uani 1.0 4 d . . .
C16 C -0.0081(3) -0.0522(3) 0.78743(5) 0.0202(4) Uani 1.0 4 d . . .
C17 C -0.1543(3) -0.0234(3) 0.77036(5) 0.0235(4) Uani 1.0 4 d . . .
C18 C -0.2726(3) 0.0382(3) 0.79070(5) 0.0242(4) Uani 1.0 4 d . . .
C19 C -0.2454(2) 0.0716(3) 0.82810(5) 0.0198(4) Uani 1.0 4 d . . .
C20 C 0.1461(2) 0.2035(3) 0.96572(4) 0.0169(4) Uani 1.0 4 d . . .
C21 C 0.3046(3) 0.1770(3) 0.96327(5) 0.0220(4) Uani 1.0 4 d . . .
C22 C 0.4089(3) 0.2457(3) 0.99032(5) 0.0283(5) Uani 1.0 4 d . . .
C23 C 0.3575(3) 0.3385(3) 1.02022(5) 0.0293(5) Uani 1.0 4 d . . .
C24 C 0.2010(3) 0.3598(3) 1.02306(5) 0.0257(5) Uani 1.0 4 d . . .
C25 C 0.0937(3) 0.2924(3) 0.99617(5) 0.0209(4) Uani 1.0 4 d . . .
H6A H 0.4842 0.6161 0.8003 0.0338 Uiso 1.0 4 calc R . .
H6B H 0.3931 0.8009 0.7921 0.0338 Uiso 1.0 4 calc R . .
H6C H 0.3314 0.6182 0.7729 0.0338 Uiso 1.0 4 calc R . .
H7A H 0.0065 0.3640 0.7965 0.0301 Uiso 1.0 4 calc R . .
H7B H 0.1073 0.4858 0.7711 0.0301 Uiso 1.0 4 calc R . .
H7C H -0.0477 0.5649 0.7863 0.0301 Uiso 1.0 4 calc R . .
H8A H -0.0775 0.4710 0.8958 0.0277 Uiso 1.0 4 calc R . .
H8B H -0.1224 0.4212 0.8538 0.0277 Uiso 1.0 4 calc R . .
H8C H -0.1460 0.6225 0.8680 0.0277 Uiso 1.0 4 calc R . .
H9A H 0.1197 0.5832 0.9355 0.0261 Uiso 1.0 4 calc R . .
H9B H 0.1566 0.7920 0.9298 0.0261 Uiso 1.0 4 calc R . .
H9C H 0.2953 0.6520 0.9380 0.0261 Uiso 1.0 4 calc R . .
H10A H 0.4909 0.7627 0.9031 0.0281 Uiso 1.0 4 calc R . .
H10B H 0.4478 0.9174 0.8737 0.0281 Uiso 1.0 4 calc R . .
H10C H 0.5537 0.7514 0.8631 0.0281 Uiso 1.0 4 calc R . .
H12A H -0.1783 -0.1251 0.9128 0.0217 Uiso 1.0 4 calc R . .
H12B H -0.2907 0.0430 0.9020 0.0217 Uiso 1.0 4 calc R . .
H13A H -0.1812 0.2180 0.9479 0.0217 Uiso 1.0 4 calc R . .
H13B H -0.1352 0.0267 0.9666 0.0217 Uiso 1.0 4 calc R . .
H15 H 0.1203 -0.0439 0.8366 0.0208 Uiso 1.0 4 calc R . .
H16 H 0.0734 -0.0929 0.7734 0.0242 Uiso 1.0 4 calc R . .
H17 H -0.1732 -0.0458 0.7449 0.0282 Uiso 1.0 4 calc R . .
H18 H -0.3728 0.0577 0.7791 0.0290 Uiso 1.0 4 calc R . .
H19 H -0.3263 0.1156 0.8419 0.0238 Uiso 1.0 4 calc R . .
H21 H 0.3409 0.1122 0.9432 0.0264 Uiso 1.0 4 calc R . .
H22 H 0.5169 0.2292 0.9884 0.0340 Uiso 1.0 4 calc R . .
H23 H 0.4296 0.3865 1.0385 0.0352 Uiso 1.0 4 calc R . .
H24 H 0.1654 0.4212 1.0436 0.0308 Uiso 1.0 4 calc R . .
H25 H -0.0141 0.3070 0.9986 0.0251 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 Cl1 2.3204(5) yes . .
Ti1 Cl2 2.3002(6) yes . .
Ti1 C1 2.3881(18) yes . .
Ti1 C2 2.3484(18) yes . .
Ti1 C3 2.3578(18) yes . .
Ti1 C4 2.3533(18) yes . .
Ti1 C5 2.3946(18) yes . .
N1 C11 1.296(3) yes . .
N2 C11 1.360(3) yes . .
N2 C12 1.468(3) yes . .
N2 C14 1.428(2) yes . .
N3 C11 1.387(2) yes . .
N3 C13 1.467(3) yes . .
N3 C20 1.411(3) yes . .
C1 C2 1.426(3) yes . .
C1 C5 1.414(3) yes . .
C1 C6 1.502(3) yes . .
C2 C3 1.421(3) yes . .
C2 C7 1.502(3) yes . .
C3 C4 1.418(3) yes . .
C3 C8 1.496(3) yes . .
C4 C5 1.426(3) yes . .
C4 C9 1.509(3) yes . .
C5 C10 1.497(3) yes . .
C12 C13 1.522(3) yes . .
C14 C15 1.389(3) yes . .
C14 C19 1.392(3) yes . .
C15 C16 1.393(3) yes . .
C16 C17 1.387(3) yes . .
C17 C18 1.385(3) yes . .
C18 C19 1.393(3) yes . .
C20 C21 1.396(3) yes . .
C20 C25 1.397(3) yes . .
C21 C22 1.388(3) yes . .
C22 C23 1.392(3) yes . .
C23 C24 1.374(4) yes . .
C24 C25 1.396(3) yes . .
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 . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 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 . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 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
Cl1 Ti1 Cl2 100.921(19) yes . . .
Cl1 Ti1 C1 107.78(5) yes . . .
Cl1 Ti1 C2 141.63(5) yes . . .
Cl1 Ti1 C3 132.64(5) yes . . .
Cl1 Ti1 C4 97.77(5) yes . . .
Cl1 Ti1 C5 85.03(5) yes . . .
Cl2 Ti1 C1 88.12(5) yes . . .
Cl2 Ti1 C2 89.33(5) yes . . .
Cl2 Ti1 C3 121.43(5) yes . . .
Cl2 Ti1 C4 145.02(5) yes . . .
Cl2 Ti1 C5 118.08(5) yes . . .
C1 Ti1 C2 35.04(7) yes . . .
C1 Ti1 C3 58.02(7) yes . . .
C1 Ti1 C4 57.94(7) yes . . .
C1 Ti1 C5 34.39(6) yes . . .
C2 Ti1 C3 35.15(7) yes . . .
C2 Ti1 C4 58.46(7) yes . . .
C2 Ti1 C5 57.98(6) yes . . .
C3 Ti1 C4 35.03(6) yes . . .
C3 Ti1 C5 57.93(6) yes . . .
C4 Ti1 C5 34.94(7) yes . . .
C11 N2 C12 111.66(14) yes . . .
C11 N2 C14 125.74(15) yes . . .
C12 N2 C14 122.33(14) yes . . .
C11 N3 C13 109.75(14) yes . . .
C11 N3 C20 124.84(15) yes . . .
C13 N3 C20 122.76(15) yes . . .
Ti1 C1 C2 70.96(10) yes . . .
Ti1 C1 C5 73.06(10) yes . . .
Ti1 C1 C6 124.48(13) yes . . .
C2 C1 C5 108.08(16) yes . . .
C2 C1 C6 126.86(17) yes . . .
C5 C1 C6 124.96(17) yes . . .
Ti1 C2 C1 74.00(10) yes . . .
Ti1 C2 C3 72.79(10) yes . . .
Ti1 C2 C7 121.42(13) yes . . .
C1 C2 C3 107.87(16) yes . . .
C1 C2 C7 127.27(17) yes . . .
C3 C2 C7 124.79(17) yes . . .
Ti1 C3 C2 72.06(10) yes . . .
Ti1 C3 C4 72.31(10) yes . . .
Ti1 C3 C8 126.43(13) yes . . .
C2 C3 C4 107.97(16) yes . . .
C2 C3 C8 125.08(17) yes . . .
C4 C3 C8 126.62(17) yes . . .
Ti1 C4 C3 72.66(10) yes . . .
Ti1 C4 C5 74.11(10) yes . . .
Ti1 C4 C9 121.27(12) yes . . .
C3 C4 C5 108.07(16) yes . . .
C3 C4 C9 126.08(17) yes . . .
C5 C4 C9 125.78(16) yes . . .
Ti1 C5 C1 72.55(10) yes . . .
Ti1 C5 C4 70.95(10) yes . . .
Ti1 C5 C10 126.72(12) yes . . .
C1 C5 C4 107.95(15) yes . . .
C1 C5 C10 125.70(17) yes . . .
C4 C5 C10 126.09(17) yes . . .
N1 C11 N2 126.76(15) yes . . .
N1 C11 N3 125.66(15) yes . . .
N2 C11 N3 107.57(15) yes . . .
N2 C12 C13 102.10(15) yes . . .
N3 C13 C12 101.89(15) yes . . .
N2 C14 C15 120.64(15) yes . . .
N2 C14 C19 118.75(16) yes . . .
C15 C14 C19 120.59(15) yes . . .
C14 C15 C16 119.22(16) yes . . .
C15 C16 C17 120.66(18) yes . . .
C16 C17 C18 119.66(17) yes . . .
C17 C18 C19 120.44(17) yes . . .
C14 C19 C18 119.41(17) yes . . .
N3 C20 C21 120.60(15) yes . . .
N3 C20 C25 119.75(17) yes . . .
C21 C20 C25 119.61(16) yes . . .
C20 C21 C22 119.68(18) yes . . .
C21 C22 C23 120.9(2) yes . . .
C22 C23 C24 119.24(18) yes . . .
C23 C24 C25 121.02(18) yes . . .
C20 C25 C24 119.53(19) yes . . .
C1 C6 H6A 109.461 no . . .
C1 C6 H6B 109.460 no . . .
C1 C6 H6C 109.471 no . . .
H6A C6 H6B 109.465 no . . .
H6A C6 H6C 109.479 no . . .
H6B C6 H6C 109.491 no . . .
C2 C7 H7A 109.461 no . . .
C2 C7 H7B 109.467 no . . .
C2 C7 H7C 109.474 no . . .
H7A C7 H7B 109.473 no . . .
H7A C7 H7C 109.473 no . . .
H7B C7 H7C 109.479 no . . .
C3 C8 H8A 109.474 no . . .
C3 C8 H8B 109.471 no . . .
C3 C8 H8C 109.475 no . . .
H8A C8 H8B 109.466 no . . .
H8A C8 H8C 109.464 no . . .
H8B C8 H8C 109.477 no . . .
C4 C9 H9A 109.469 no . . .
C4 C9 H9B 109.451 no . . .
C4 C9 H9C 109.463 no . . .
H9A C9 H9B 109.480 no . . .
H9A C9 H9C 109.478 no . . .
H9B C9 H9C 109.487 no . . .
C5 C10 H10A 109.470 no . . .
C5 C10 H10B 109.464 no . . .
C5 C10 H10C 109.467 no . . .
H10A C10 H10B 109.481 no . . .
H10A C10 H10C 109.485 no . . .
H10B C10 H10C 109.461 no . . .
N2 C12 H12A 111.354 no . . .
N2 C12 H12B 111.352 no . . .
C13 C12 H12A 111.341 no . . .
C13 C12 H12B 111.345 no . . .
H12A C12 H12B 109.226 no . . .
N3 C13 H13A 111.386 no . . .
N3 C13 H13B 111.398 no . . .
C12 C13 H13A 111.374 no . . .
C12 C13 H13B 111.391 no . . .
H13A C13 H13B 109.266 no . . .
C14 C15 H15 120.385 no . . .
C16 C15 H15 120.395 no . . .
C15 C16 H16 119.665 no . . .
C17 C16 H16 119.674 no . . .
C16 C17 H17 120.168 no . . .
C18 C17 H17 120.168 no . . .
C17 C18 H18 119.790 no . . .
C19 C18 H18 119.773 no . . .
C14 C19 H19 120.302 no . . .
C18 C19 H19 120.288 no . . .
C20 C21 H21 120.163 no . . .
C22 C21 H21 120.154 no . . .
C21 C22 H22 119.560 no . . .
C23 C22 H22 119.570 no . . .
C22 C23 H23 120.393 no . . .
C24 C23 H23 120.371 no . . .
C23 C24 H24 119.488 no . . .
C25 C24 H24 119.497 no . . .
C20 C25 H25 120.240 no . . .
C24 C25 H25 120.232 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
Cl1 Ti1 C1 C2 -167.62(6) no . . . .
Cl1 Ti1 C1 C5 -50.98(8) no . . . .
Cl1 Ti1 C1 C6 70.18(12) no . . . .
Cl1 Ti1 C2 C1 19.20(13) no . . . .
Cl1 Ti1 C2 C3 -95.83(9) no . . . .
Cl1 Ti1 C2 C7 143.46(8) no . . . .
Cl1 Ti1 C3 C2 122.92(6) no . . . .
Cl1 Ti1 C3 C4 6.59(11) no . . . .
Cl1 Ti1 C3 C8 -116.29(11) no . . . .
Cl1 Ti1 C4 C3 -175.11(6) no . . . .
Cl1 Ti1 C4 C5 69.63(7) no . . . .
Cl1 Ti1 C4 C9 -52.95(11) no . . . .
Cl1 Ti1 C5 C1 132.04(7) no . . . .
Cl1 Ti1 C5 C4 -111.20(7) no . . . .
Cl1 Ti1 C5 C10 10.12(12) no . . . .
Cl2 Ti1 C1 C2 91.51(7) no . . . .
Cl2 Ti1 C1 C5 -151.85(7) no . . . .
Cl2 Ti1 C1 C6 -30.68(11) no . . . .
Cl2 Ti1 C2 C1 -87.69(7) no . . . .
Cl2 Ti1 C2 C3 157.29(7) no . . . .
Cl2 Ti1 C2 C7 36.58(12) no . . . .
Cl2 Ti1 C3 C2 -26.90(9) no . . . .
Cl2 Ti1 C3 C4 -143.23(5) no . . . .
Cl2 Ti1 C3 C8 93.89(13) no . . . .
Cl2 Ti1 C4 C3 62.98(11) no . . . .
Cl2 Ti1 C4 C5 -52.28(11) no . . . .
Cl2 Ti1 C4 C9 -174.86(5) no . . . .
Cl2 Ti1 C5 C1 32.31(9) no . . . .
Cl2 Ti1 C5 C4 149.07(5) no . . . .
Cl2 Ti1 C5 C10 -89.61(13) no . . . .
C1 Ti1 C2 C3 -115.03(13) no . . . .
C1 Ti1 C2 C7 124.27(18) no . . . .
C2 Ti1 C1 C5 116.64(14) no . . . .
C2 Ti1 C1 C6 -122.19(17) no . . . .
C1 Ti1 C3 C2 37.83(7) no . . . .
C1 Ti1 C3 C4 -78.50(8) no . . . .
C1 Ti1 C3 C8 158.62(15) no . . . .
C3 Ti1 C1 C2 -37.95(7) no . . . .
C3 Ti1 C1 C5 78.69(9) no . . . .
C3 Ti1 C1 C6 -160.15(15) no . . . .
C1 Ti1 C4 C3 78.74(8) no . . . .
C1 Ti1 C4 C5 -36.52(7) no . . . .
C1 Ti1 C4 C9 -159.10(14) no . . . .
C4 Ti1 C1 C2 -79.53(9) no . . . .
C4 Ti1 C1 C5 37.11(7) no . . . .
C4 Ti1 C1 C6 158.28(15) no . . . .
C1 Ti1 C5 C4 116.76(13) no . . . .
C1 Ti1 C5 C10 -121.92(19) no . . . .
C5 Ti1 C1 C2 -116.64(14) no . . . .
C5 Ti1 C1 C6 121.16(17) no . . . .
C2 Ti1 C3 C4 -116.33(13) no . . . .
C2 Ti1 C3 C8 120.79(17) no . . . .
C3 Ti1 C2 C1 115.03(13) no . . . .
C3 Ti1 C2 C3 0(1352775) no . . . .
C3 Ti1 C2 C7 -120.71(17) no . . . .
C2 Ti1 C4 C3 37.26(7) no . . . .
C2 Ti1 C4 C5 -78.01(9) no . . . .
C2 Ti1 C4 C9 159.42(14) no . . . .
C4 Ti1 C2 C1 77.90(8) no . . . .
C4 Ti1 C2 C3 -37.12(7) no . . . .
C4 Ti1 C2 C7 -157.83(15) no . . . .
C2 Ti1 C5 C1 -37.25(7) no . . . .
C2 Ti1 C5 C4 79.51(8) no . . . .
C2 Ti1 C5 C10 -159.17(16) no . . . .
C5 Ti1 C2 C1 36.55(7) no . . . .
C5 Ti1 C2 C3 -78.48(8) no . . . .
C5 Ti1 C2 C7 160.81(15) no . . . .
C3 Ti1 C4 C5 -115.26(13) no . . . .
C3 Ti1 C4 C9 122.16(17) no . . . .
C4 Ti1 C3 C2 116.33(13) no . . . .
C4 Ti1 C3 C8 -122.88(18) no . . . .
C3 Ti1 C5 C1 -78.99(8) no . . . .
C3 Ti1 C5 C4 37.77(7) no . . . .
C3 Ti1 C5 C10 159.09(16) no . . . .
C5 Ti1 C3 C2 78.65(8) no . . . .
C5 Ti1 C3 C4 -37.68(7) no . . . .
C5 Ti1 C3 C8 -160.56(16) no . . . .
C4 Ti1 C5 C1 -116.76(13) no . . . .
C4 Ti1 C5 C10 121.32(18) no . . . .
C5 Ti1 C4 C3 115.26(13) no . . . .
C5 Ti1 C4 C9 -122.58(16) no . . . .
C11 N2 C12 C13 16.97(17) no . . . .
C12 N2 C11 N1 179.68(15) no . . . .
C12 N2 C11 N3 -1.41(18) no . . . .
C11 N2 C14 C15 39.6(3) no . . . .
C11 N2 C14 C19 -141.39(16) no . . . .
C14 N2 C11 N1 5.5(3) no . . . .
C14 N2 C11 N3 -175.57(14) no . . . .
C12 N2 C14 C15 -133.95(16) no . . . .
C12 N2 C14 C19 45.0(3) no . . . .
C14 N2 C12 C13 -168.65(14) no . . . .
C11 N3 C13 C12 25.66(17) no . . . .
C13 N3 C11 N1 162.94(15) no . . . .
C13 N3 C11 N2 -15.98(18) no . . . .
C11 N3 C20 C21 -41.8(3) no . . . .
C11 N3 C20 C25 140.44(16) no . . . .
C20 N3 C11 N1 1.0(3) no . . . .
C20 N3 C11 N2 -177.89(14) no . . . .
C13 N3 C20 C21 158.53(14) no . . . .
C13 N3 C20 C25 -19.2(3) no . . . .
C20 N3 C13 C12 -171.98(14) no . . . .
Ti1 C1 C2 C3 65.42(10) no . . . .
Ti1 C1 C2 C7 -117.60(16) no . . . .
Ti1 C1 C5 C4 -62.52(10) no . . . .
Ti1 C1 C5 C10 123.09(15) no . . . .
C2 C1 C5 Ti1 62.73(12) no . . . .
C2 C1 C5 C4 0.21(19) no . . . .
C2 C1 C5 C10 -174.18(14) no . . . .
C5 C1 C2 Ti1 -64.09(13) no . . . .
C5 C1 C2 C3 1.34(19) no . . . .
C5 C1 C2 C7 178.31(14) no . . . .
C6 C1 C2 Ti1 119.33(19) no . . . .
C6 C1 C2 C3 -175.25(16) no . . . .
C6 C1 C2 C7 1.7(3) no . . . .
C6 C1 C5 Ti1 -120.61(18) no . . . .
C6 C1 C5 C4 176.88(16) no . . . .
C6 C1 C5 C10 2.5(3) no . . . .
Ti1 C2 C3 Ti1 0(1416081) no . . . .
Ti1 C2 C3 C4 63.85(10) no . . . .
Ti1 C2 C3 C8 -122.37(15) no . . . .
C1 C2 C3 Ti1 -66.23(12) no . . . .
C1 C2 C3 C4 -2.38(18) no . . . .
C1 C2 C3 C8 171.40(14) no . . . .
C7 C2 C3 Ti1 116.70(18) no . . . .
C7 C2 C3 C4 -179.45(15) no . . . .
C7 C2 C3 C8 -5.7(3) no . . . .
Ti1 C3 C4 C5 66.20(10) no . . . .
Ti1 C3 C4 C9 -116.45(15) no . . . .
C2 C3 C4 Ti1 -63.69(12) no . . . .
C2 C3 C4 C5 2.51(18) no . . . .
C2 C3 C4 C9 179.86(14) no . . . .
C8 C3 C4 Ti1 122.65(18) no . . . .
C8 C3 C4 C5 -171.15(15) no . . . .
C8 C3 C4 C9 6.2(3) no . . . .
Ti1 C4 C5 C1 63.56(10) no . . . .
Ti1 C4 C5 C10 -122.07(15) no . . . .
C3 C4 C5 Ti1 -65.24(12) no . . . .
C3 C4 C5 C1 -1.69(18) no . . . .
C3 C4 C5 C10 172.68(14) no . . . .
C9 C4 C5 Ti1 117.40(18) no . . . .
C9 C4 C5 C1 -179.04(15) no . . . .
C9 C4 C5 C10 -4.7(3) no . . . .
N2 C12 C13 N3 -24.43(16) no . . . .
N2 C14 C15 C16 179.18(14) no . . . .
N2 C14 C19 C18 -178.22(14) no . . . .
C15 C14 C19 C18 0.8(3) no . . . .
C19 C14 C15 C16 0.2(3) no . . . .
C14 C15 C16 C17 -1.0(3) no . . . .
C15 C16 C17 C18 0.9(3) no . . . .
C16 C17 C18 C19 0.1(3) no . . . .
C17 C18 C19 C14 -1.0(3) no . . . .
N3 C20 C21 C22 179.58(14) no . . . .
N3 C20 C25 C24 -179.75(14) no . . . .
C21 C20 C25 C24 2.5(3) no . . . .
C25 C20 C21 C22 -2.7(3) no . . . .
C20 C21 C22 C23 1.0(3) no . . . .
C21 C22 C23 C24 0.9(3) no . . . .
C22 C23 C24 C25 -1.1(3) no . . . .
C23 C24 C25 C20 -0.6(3) 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
Cl1 C10 3.296(2) no . .
Cl2 C6 3.454(3) no . .
Cl2 C7 3.440(2) no . .
N1 C12 3.598(3) no . .
N1 C13 3.572(3) no . .
N1 C14 2.975(3) no . .
N1 C15 3.038(3) no . .
N1 C20 2.951(2) no . .
N1 C21 2.986(3) no . .
N2 C20 3.578(2) no . .
C6 C7 3.237(3) no . .
C6 C10 3.149(3) no . .
C7 C8 3.140(3) no . .
C8 C9 3.201(3) no . .
C9 C10 3.191(3) no . .
C11 C15 3.034(3) no . .
C11 C21 3.031(3) no . .
C12 C19 3.033(3) no . .
C13 C25 2.927(3) no . .
C14 C17 2.778(3) no . .
C15 C18 2.783(3) no . .
C16 C19 2.777(3) no . .
C20 C23 2.793(3) no . .
C21 C24 2.775(3) no . .
C22 C25 2.774(3) no . .
Ti1 C11 3.0662(17) no . .
Cl1 N1 3.2780(16) no . .
Cl1 C21 3.486(2) no . .
Cl2 N1 3.2676(16) no . .
Cl2 C15 3.4767(19) no . .
Cl2 C18 3.574(2) no . 1_655
Cl2 C19 3.5988(19) no . 1_655
N1 Cl1 3.2780(16) no . .
N1 Cl2 3.2676(16) no . .
N1 C2 3.396(3) no . .
N1 C3 2.867(3) no . .
N1 C4 3.187(3) no . .
N1 C8 3.184(3) no . .
N2 C8 3.339(3) no . .
C1 C15 3.418(3) no . 1_565
C2 N1 3.396(3) no . .
C2 C15 3.283(3) no . 1_565
C2 C16 3.414(3) no . 1_565
C3 N1 2.867(3) no . .
C3 C11 3.451(3) no . .
C3 C15 3.387(3) no . 1_565
C4 N1 3.187(3) no . .
C7 C16 3.454(3) no . 1_565
C8 N1 3.184(3) no . .
C8 N2 3.339(3) no . .
C8 C11 3.177(3) no . .
C10 C12 3.572(3) no . 1_665
C11 Ti1 3.0662(17) no . .
C11 C3 3.451(3) no . .
C11 C8 3.177(3) no . .
C12 C10 3.572(3) no . 1_445
C15 Cl2 3.4767(19) no . .
C15 C1 3.418(3) no . 1_545
C15 C2 3.283(3) no . 1_545
C15 C3 3.387(3) no . 1_545
C16 C2 3.414(3) no . 1_545
C16 C7 3.454(3) no . 1_545
C18 Cl2 3.574(2) no . 1_455
C19 Cl2 3.5988(19) no . 1_455
C21 Cl1 3.486(2) no . .
C25 C25 3.504(3) no . 3_567
Ti1 H6A 3.4464 no . .
Ti1 H7A 3.3427 no . .
Ti1 H9A 3.5523 no . .
Ti1 H9C 3.4876 no . .
Cl1 H9C 3.3831 no . .
Cl1 H10A 3.0140 no . .
Cl1 H10C 3.1716 no . .
Cl2 H6A 3.2177 no . .
Cl2 H6C 3.3137 no . .
Cl2 H7A 3.2529 no . .
Cl2 H7B 3.2393 no . .
N1 H15 2.6174 no . .
N1 H21 2.5665 no . .
N2 H13A 2.8128 no . .
N2 H13B 3.1352 no . .
N2 H15 2.6294 no . .
N2 H19 2.5947 no . .
N3 H12A 2.8092 no . .
N3 H12B 3.1319 no . .
N3 H21 2.6205 no . .
N3 H25 2.6074 no . .
C1 H7A 3.2721 no . .
C1 H7B 2.7050 no . .
C1 H7C 3.1851 no . .
C1 H10A 3.3357 no . .
C1 H10B 2.9928 no . .
C1 H10C 2.7338 no . .
C2 H6A 3.2583 no . .
C2 H6B 3.1941 no . .
C2 H6C 2.6956 no . .
C2 H8A 3.3268 no . .
C2 H8B 2.7105 no . .
C2 H8C 3.0164 no . .
C3 H7A 2.8162 no . .
C3 H7B 3.3654 no . .
C3 H7C 2.8780 no . .
C3 H9A 2.7212 no . .
C3 H9B 3.0695 no . .
C3 H9C 3.3263 no . .
C4 H8A 2.7486 no . .
C4 H8B 3.3435 no . .
C4 H8C 3.0112 no . .
C4 H10A 2.7271 no . .
C4 H10B 3.0428 no . .
C4 H10C 3.3355 no . .
C5 H6A 2.8299 no . .
C5 H6B 2.8587 no . .
C5 H6C 3.3615 no . .
C5 H9A 3.3582 no . .
C5 H9B 3.0121 no . .
C5 H9C 2.7565 no . .
C6 H7B 2.8314 no . .
C6 H10B 3.4136 no . .
C6 H10C 2.8606 no . .
C7 H6C 2.8208 no . .
C7 H8B 2.8012 no . .
C7 H8C 3.4728 no . .
C8 H7A 3.0707 no . .
C8 H7C 3.1333 no . .
C8 H9A 2.8835 no . .
C8 H9B 3.5349 no . .
C9 H8A 2.9040 no . .
C9 H8C 3.4986 no . .
C9 H10A 2.8558 no . .
C9 H10B 3.5381 no . .
C10 H6A 3.0964 no . .
C10 H6B 3.1279 no . .
C10 H9B 3.4133 no . .
C10 H9C 2.9418 no . .
C11 H12A 2.8916 no . .
C11 H12B 3.0907 no . .
C11 H13A 2.8222 no . .
C11 H13B 3.1292 no . .
C11 H15 2.8222 no . .
C11 H21 2.8253 no . .
C12 H19 2.8093 no . .
C13 H25 2.6061 no . .
C14 H12A 2.8902 no . .
C14 H12B 2.7543 no . .
C14 H16 3.2570 no . .
C14 H18 3.2624 no . .
C15 H17 3.2721 no . .
C15 H19 3.2727 no . .
C16 H18 3.2542 no . .
C17 H15 3.2728 no . .
C17 H19 3.2685 no . .
C18 H16 3.2531 no . .
C19 H12A 3.4345 no . .
C19 H12B 2.7645 no . .
C19 H15 3.2736 no . .
C19 H17 3.2688 no . .
C20 H13A 2.8629 no . .
C20 H13B 2.7679 no . .
C20 H22 3.2629 no . .
C20 H24 3.2693 no . .
C21 H23 3.2748 no . .
C21 H25 3.2736 no . .
C22 H24 3.2448 no . .
C23 H21 3.2736 no . .
C23 H25 3.2657 no . .
C24 H22 3.2426 no . .
C25 H13A 2.9118 no . .
C25 H13B 2.9459 no . .
C25 H21 3.2732 no . .
C25 H23 3.2697 no . .
H6A H7B 3.4970 no . .
H6A H10B 3.5237 no . .
H6A H10C 2.5374 no . .
H6B H7B 3.4520 no . .
H6B H10B 3.1095 no . .
H6B H10C 2.8794 no . .
H6C H7A 3.5445 no . .
H6C H7B 2.1721 no . .
H6C H7C 3.3753 no . .
H7A H8B 2.4792 no . .
H7A H8C 3.5714 no . .
H7C H8B 2.8066 no . .
H7C H8C 3.1935 no . .
H8A H9A 2.3158 no . .
H8A H9B 3.3126 no . .
H8C H9A 3.2637 no . .
H8C H9B 3.5633 no . .
H9B H10A 3.1258 no . .
H9B H10B 3.4882 no . .
H9C H10A 2.3399 no . .
H9C H10B 3.4063 no . .
H12A H13A 2.8551 no . .
H12A H13B 2.2768 no . .
H12A H19 3.3273 no . .
H12B H13A 2.2769 no . .
H12B H13B 2.6386 no . .
H12B H19 2.2602 no . .
H13A H25 2.3602 no . .
H13B H25 2.5720 no . .
H15 H16 2.3437 no . .
H16 H17 2.3347 no . .
H17 H18 2.3345 no . .
H18 H19 2.3439 no . .
H21 H22 2.3337 no . .
H22 H23 2.3415 no . .
H23 H24 2.3226 no . .
H24 H25 2.3422 no . .
Ti1 H10B 3.5913 no . 1_545
Ti1 H15 3.4907 no . .
Ti1 H21 3.4958 no . .
Cl1 H8A 3.5030 no . 1_655
Cl1 H8B 3.5335 no . 1_655
Cl1 H10B 3.4624 no . 1_545
Cl1 H12B 2.8244 no . 1_655
Cl1 H13A 3.1881 no . 1_655
Cl1 H19 3.0524 no . 1_655
Cl1 H21 3.0469 no . .
Cl1 H22 3.4821 no . .
Cl1 H23 3.0097 no . 3_667
Cl2 H6B 3.1558 no . 1_545
Cl2 H6C 3.4436 no . 2_546
Cl2 H7B 3.4681 no . 2_546
Cl2 H10B 3.2308 no . 1_545
Cl2 H15 3.0082 no . .
Cl2 H16 3.5552 no . .
Cl2 H16 3.4894 no . 2_556
Cl2 H18 2.9120 no . 1_655
Cl2 H19 2.9697 no . 1_655
N1 H8A 2.9610 no . .
N1 H8B 3.1612 no . .
N1 H9A 3.3726 no . .
N1 H9B 3.4975 no . 1_545
N1 H10B 3.2649 no . 1_545
N2 H8A 3.0111 no . .
N2 H8B 2.8455 no . .
N2 H8C 3.4218 no . 1_545
N2 H9B 3.2582 no . 1_545
N3 H8A 3.0660 no . .
N3 H9A 3.3994 no . .
N3 H9B 2.7777 no . 1_545
C1 H15 2.8098 no . 1_565
C1 H16 3.2775 no . 1_565
C2 H15 3.0031 no . 1_565
C2 H16 3.2455 no . 1_565
C3 H15 3.0898 no . 1_565
C4 H15 3.0077 no . 1_565
C5 H15 2.8107 no . 1_565
C6 H7B 3.3768 no . 2_556
C6 H15 3.5180 no . 1_565
C6 H16 3.2473 no . 1_565
C6 H16 3.2301 no . 2_556
C6 H17 3.4109 no . 2_556
C7 H6B 3.4467 no . 2_546
C7 H16 3.2099 no . 1_565
C7 H17 3.3826 no . 2_456
C7 H18 2.9341 no . 2_456
C8 H12A 3.2304 no . 1_565
C8 H24 3.3095 no . 3_567
C9 H12A 3.5538 no . 1_565
C9 H21 3.5762 no . 1_565
C9 H23 3.4638 no . 3_667
C9 H24 3.4327 no . 3_567
C9 H25 3.2699 no . 3_567
C10 H12A 3.3164 no . 1_665
C10 H12B 2.9249 no . 1_665
C10 H15 3.4773 no . 1_565
C10 H19 3.3330 no . 1_665
C10 H23 3.4108 no . 3_667
C11 H8A 2.6993 no . .
C11 H8B 3.0428 no . .
C11 H9A 3.5367 no . .
C11 H9B 2.9175 no . 1_545
C12 H8C 3.2659 no . 1_545
C12 H9B 3.3815 no . 1_545
C12 H10A 3.3496 no . 1_445
C12 H10B 3.4334 no . 1_445
C12 H10C 3.3401 no . 1_445
C13 H8A 3.3061 no . .
C13 H9B 3.4335 no . 1_545
C13 H24 3.5739 no . 3_567
C14 H7A 3.1617 no . .
C14 H8B 2.8572 no . .
C14 H8C 3.2461 no . 1_545
C15 H7A 3.0490 no . .
C15 H7C 3.4096 no . 1_545
C15 H8C 3.4420 no . 1_545
C16 H6A 3.4622 no . 2_546
C16 H6C 3.0482 no . 2_546
C16 H7A 3.1100 no . .
C16 H7C 2.8634 no . 1_545
C17 H6A 3.2338 no . 2_546
C17 H6C 3.4718 no . 2_546
C17 H7A 3.3071 no . .
C17 H7C 3.2338 no . 1_545
C17 H7C 3.2573 no . 2_446
C18 H6B 3.3914 no . 1_445
C18 H7A 3.4149 no . .
C18 H7B 3.5646 no . 2_446
C18 H7C 3.1233 no . 2_446
C18 H17 3.3713 no . 2_456
C19 H7A 3.3413 no . .
C19 H8B 2.9346 no . .
C19 H10B 3.4305 no . 1_445
C19 H10C 3.2605 no . 1_445
C20 H9A 3.0305 no . .
C20 H9B 3.3297 no . 1_545
C20 H13B 3.0130 no . 3_557
C21 H9A 3.5294 no . .
C21 H9B 3.3296 no . 1_545
C21 H13B 3.3971 no . 3_557
C22 H13B 3.5657 no . 3_557
C22 H23 3.2756 no . 3_667
C23 H9C 3.2733 no . 3_667
C23 H10A 3.1007 no . 3_667
C23 H12A 3.3849 no . 3_557
C23 H13B 3.3792 no . 3_557
C23 H22 3.4118 no . 3_667
C23 H23 3.5684 no . 3_667
C24 H8A 3.4603 no . 3_567
C24 H9A 3.2836 no . 3_567
C24 H12A 2.9399 no . 3_557
C24 H13A 3.3180 no . 3_567
C24 H13B 2.9551 no . 3_557
C24 H25 3.0307 no . 3_567
C25 H9A 3.1143 no . .
C25 H9A 3.3409 no . 3_567
C25 H12A 3.5795 no . 3_557
C25 H13B 2.7428 no . 3_557
C25 H24 3.3473 no . 3_567
C25 H25 3.0628 no . 3_567
H6A C16 3.4622 no . 2_556
H6A C17 3.2338 no . 2_556
H6A H16 3.1191 no . 2_556
H6A H17 2.6895 no . 2_556
H6B Cl2 3.1558 no . 1_565
H6B C7 3.4467 no . 2_556
H6B C18 3.3914 no . 1_665
H6B H7A 3.4435 no . 2_556
H6B H7B 2.6846 no . 2_556
H6B H15 3.1781 no . 1_565
H6B H16 2.9117 no . 1_565
H6B H18 2.8467 no . 1_665
H6C Cl2 3.4436 no . 2_556
H6C C16 3.0482 no . 2_556
H6C C17 3.4718 no . 2_556
H6C H7A 3.4999 no . 2_556
H6C H7B 3.2311 no . 2_556
H6C H16 3.0983 no . 1_565
H6C H16 2.4913 no . 2_556
H6C H17 3.3067 no . 2_556
H7A C14 3.1617 no . .
H7A C15 3.0490 no . .
H7A C16 3.1100 no . .
H7A C17 3.3071 no . .
H7A C18 3.4149 no . .
H7A C19 3.3413 no . .
H7A H6B 3.4435 no . 2_546
H7A H6C 3.4999 no . 2_546
H7A H15 3.4763 no . .
H7A H16 3.5533 no . .
H7A H17 3.2301 no . 2_456
H7A H18 3.2532 no . 2_456
H7B Cl2 3.4681 no . 2_556
H7B C6 3.3768 no . 2_546
H7B C18 3.5646 no . 2_456
H7B H6B 2.6846 no . 2_546
H7B H6C 3.2311 no . 2_546
H7B H16 3.1440 no . 1_565
H7B H16 3.3570 no . 2_556
H7B H18 2.6886 no . 2_456
H7C C15 3.4096 no . 1_565
H7C C16 2.8634 no . 1_565
H7C C17 3.2338 no . 1_565
H7C C17 3.2573 no . 2_456
H7C C18 3.1233 no . 2_456
H7C H16 2.8011 no . 1_565
H7C H17 3.4051 no . 1_565
H7C H17 2.7232 no . 2_456
H7C H18 2.4390 no . 2_456
H8A Cl1 3.5030 no . 1_455
H8A N1 2.9610 no . .
H8A N2 3.0111 no . .
H8A N3 3.0660 no . .
H8A C11 2.6993 no . .
H8A C13 3.3061 no . .
H8A C24 3.4603 no . 3_567
H8A H12A 3.1964 no . 1_565
H8A H13A 2.8653 no . .
H8A H24 2.5221 no . 3_567
H8B Cl1 3.5335 no . 1_455
H8B N1 3.1612 no . .
H8B N2 2.8455 no . .
H8B C11 3.0428 no . .
H8B C14 2.8572 no . .
H8B C19 2.9346 no . .
H8B H19 2.8885 no . .
H8C N2 3.4218 no . 1_565
H8C C12 3.2659 no . 1_565
H8C C14 3.2461 no . 1_565
H8C C15 3.4420 no . 1_565
H8C H10C 2.7642 no . 1_455
H8C H12A 2.5165 no . 1_565
H8C H24 3.2620 no . 3_567
H9A N1 3.3726 no . .
H9A N3 3.3994 no . .
H9A C11 3.5367 no . .
H9A C20 3.0305 no . .
H9A C21 3.5294 no . .
H9A C24 3.2836 no . 3_567
H9A C25 3.1143 no . .
H9A C25 3.3409 no . 3_567
H9A H12A 3.4255 no . 1_565
H9A H24 2.6348 no . 3_567
H9A H25 3.3529 no . .
H9A H25 2.7610 no . 3_567
H9B N1 3.4975 no . 1_565
H9B N2 3.2582 no . 1_565
H9B N3 2.7777 no . 1_565
H9B C11 2.9175 no . 1_565
H9B C12 3.3815 no . 1_565
H9B C13 3.4335 no . 1_565
H9B C20 3.3297 no . 1_565
H9B C21 3.3296 no . 1_565
H9B H12A 2.9857 no . 1_565
H9B H13B 3.4232 no . 1_565
H9B H21 2.8854 no . 1_565
H9B H24 3.4073 no . 3_567
H9B H25 3.0636 no . 3_567
H9C C23 3.2733 no . 3_667
H9C H21 3.4433 no . 1_565
H9C H22 3.1676 no . 3_667
H9C H23 2.4896 no . 3_667
H9C H25 3.4930 no . 3_567
H10A C12 3.3496 no . 1_665
H10A C23 3.1007 no . 3_667
H10A H12A 2.9787 no . 1_665
H10A H12B 2.8139 no . 1_665
H10A H21 3.2917 no . 1_565
H10A H23 2.4601 no . 3_667
H10B Ti1 3.5913 no . 1_565
H10B Cl1 3.4624 no . 1_565
H10B Cl2 3.2308 no . 1_565
H10B N1 3.2649 no . 1_565
H10B C12 3.4334 no . 1_665
H10B C19 3.4305 no . 1_665
H10B H12A 3.4577 no . 1_665
H10B H12B 2.5940 no . 1_665
H10B H15 3.0671 no . 1_565
H10B H19 2.7676 no . 1_665
H10B H21 3.1217 no . 1_565
H10C C12 3.3401 no . 1_665
H10C C19 3.2605 no . 1_665
H10C H8C 2.7642 no . 1_655
H10C H12A 2.9867 no . 1_665
H10C H12B 2.8725 no . 1_665
H10C H19 3.0178 no . 1_665
H12A C8 3.2304 no . 1_545
H12A C9 3.5538 no . 1_545
H12A C10 3.3164 no . 1_445
H12A C23 3.3849 no . 3_557
H12A C24 2.9399 no . 3_557
H12A C25 3.5795 no . 3_557
H12A H8A 3.1964 no . 1_545
H12A H8C 2.5165 no . 1_545
H12A H9A 3.4255 no . 1_545
H12A H9B 2.9857 no . 1_545
H12A H10A 2.9787 no . 1_445
H12A H10B 3.4577 no . 1_445
H12A H10C 2.9867 no . 1_445
H12A H23 3.4974 no . 3_557
H12A H24 2.7131 no . 3_557
H12B Cl1 2.8244 no . 1_455
H12B C10 2.9249 no . 1_445
H12B H10A 2.8139 no . 1_445
H12B H10B 2.5940 no . 1_445
H12B H10C 2.8725 no . 1_445
H13A Cl1 3.1881 no . 1_455
H13A C24 3.3180 no . 3_567
H13A H8A 2.8653 no . .
H13A H22 3.0951 no . 1_455
H13A H24 2.6986 no . 3_567
H13B C20 3.0130 no . 3_557
H13B C21 3.3971 no . 3_557
H13B C22 3.5657 no . 3_557
H13B C23 3.3792 no . 3_557
H13B C24 2.9551 no . 3_557
H13B C25 2.7428 no . 3_557
H13B H9B 3.4232 no . 1_545
H13B H13B 3.2812 no . 3_557
H13B H22 3.5084 no . 1_455
H13B H24 3.3555 no . 3_557
H13B H25 3.0319 no . 3_557
H15 Ti1 3.4907 no . .
H15 Cl2 3.0082 no . .
H15 C1 2.8098 no . 1_545
H15 C2 3.0031 no . 1_545
H15 C3 3.0898 no . 1_545
H15 C4 3.0077 no . 1_545
H15 C5 2.8107 no . 1_545
H15 C6 3.5180 no . 1_545
H15 C10 3.4773 no . 1_545
H15 H6B 3.1781 no . 1_545
H15 H7A 3.4763 no . .
H15 H10B 3.0671 no . 1_545
H16 Cl2 3.5552 no . .
H16 Cl2 3.4894 no . 2_546
H16 C1 3.2775 no . 1_545
H16 C2 3.2455 no . 1_545
H16 C6 3.2473 no . 1_545
H16 C6 3.2301 no . 2_546
H16 C7 3.2099 no . 1_545
H16 H6A 3.1191 no . 2_546
H16 H6B 2.9117 no . 1_545
H16 H6C 3.0983 no . 1_545
H16 H6C 2.4913 no . 2_546
H16 H7A 3.5533 no . .
H16 H7B 3.1440 no . 1_545
H16 H7B 3.3570 no . 2_546
H16 H7C 2.8011 no . 1_545
H16 H18 3.5990 no . 2_446
H17 C6 3.4109 no . 2_546
H17 C7 3.3826 no . 2_446
H17 C18 3.3713 no . 2_446
H17 H6A 2.6895 no . 2_546
H17 H6C 3.3067 no . 2_546
H17 H7A 3.2301 no . 2_446
H17 H7C 3.4051 no . 1_545
H17 H7C 2.7232 no . 2_446
H17 H18 3.1051 no . 2_446
H18 Cl2 2.9120 no . 1_455
H18 C7 2.9341 no . 2_446
H18 H6B 2.8467 no . 1_445
H18 H7A 3.2532 no . 2_446
H18 H7B 2.6886 no . 2_446
H18 H7C 2.4390 no . 2_446
H18 H16 3.5990 no . 2_456
H18 H17 3.1051 no . 2_456
H19 Cl1 3.0524 no . 1_455
H19 Cl2 2.9697 no . 1_455
H19 C10 3.3330 no . 1_445
H19 H8B 2.8885 no . .
H19 H10B 2.7676 no . 1_445
H19 H10C 3.0178 no . 1_445
H21 Ti1 3.4958 no . .
H21 Cl1 3.0469 no . .
H21 C9 3.5762 no . 1_545
H21 H9B 2.8854 no . 1_545
H21 H9C 3.4433 no . 1_545
H21 H10A 3.2917 no . 1_545
H21 H10B 3.1217 no . 1_545
H22 Cl1 3.4821 no . .
H22 C23 3.4118 no . 3_667
H22 H9C 3.1676 no . 3_667
H22 H13A 3.0951 no . 1_655
H22 H13B 3.5084 no . 1_655
H22 H22 3.5246 no . 3_657
H22 H23 3.0639 no . 3_667
H23 Cl1 3.0097 no . 3_667
H23 C9 3.4638 no . 3_667
H23 C10 3.4108 no . 3_667
H23 C22 3.2756 no . 3_667
H23 C23 3.5684 no . 3_667
H23 H9C 2.4896 no . 3_667
H23 H10A 2.4601 no . 3_667
H23 H12A 3.4974 no . 3_557
H23 H22 3.0639 no . 3_667
H23 H23 3.5666 no . 3_667
H24 C8 3.3095 no . 3_567
H24 C9 3.4327 no . 3_567
H24 C13 3.5739 no . 3_567
H24 C25 3.3473 no . 3_567
H24 H8A 2.5221 no . 3_567
H24 H8C 3.2620 no . 3_567
H24 H9A 2.6348 no . 3_567
H24 H9B 3.4073 no . 3_567
H24 H12A 2.7131 no . 3_557
H24 H13A 2.6986 no . 3_567
H24 H13B 3.3555 no . 3_557
H24 H25 2.8072 no . 3_567
H25 C9 3.2699 no . 3_567
H25 C24 3.0307 no . 3_567
H25 C25 3.0628 no . 3_567
H25 H9A 3.3529 no . .
H25 H9A 2.7610 no . 3_567
H25 H9B 3.0636 no . 3_567
H25 H9C 3.4930 no . 3_567
H25 H13B 3.0319 no . 3_557
H25 H24 2.8072 no . 3_567
H25 H25 2.8788 no . 3_567

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_CpS-36(26-Me2Ph)2NHC
_database_code_depnum_ccdc_archive 'CCDC 1403203'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C117 H148 Cl10 N12 Ti4'
_chemical_formula_moiety         '4(C29 H37 Cl2 N3 Ti), C Cl2'
_chemical_formula_weight         2268.67
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 1/2-X,1/2+Y,-Z
4 -X,-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.8842(5)
_cell_length_b                   28.7235(7)
_cell_length_c                   9.4156(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5918.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45903
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384.00
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.908

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

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            58490
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_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             13519
_reflns_number_gt                12432
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0971
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13519
_refine_ls_number_parameters     643
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0537P)²+1.5844P] 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          0.001
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6051 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.024(16)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti(1) Ti 0.184983(15) 0.014176(12) 0.20568(4) 0.02879(8) Uani 1.0 4 d . . .
Ti(2) Ti 0.481087(15) 0.231970(11) 0.27901(4) 0.02791(8) Uani 1.0 4 d . . .
Cl(1) Cl 0.22043(3) -0.05359(2) 0.30525(7) 0.04975(15) Uani 1.0 4 d . . .
Cl(2) Cl 0.23563(3) 0.06716(3) 0.34648(7) 0.05536(17) Uani 1.0 4 d . . .
Cl(3) Cl 0.49679(3) 0.16849(2) 0.13311(6) 0.04962(15) Uani 1.0 4 d . . .
Cl(4) Cl 0.38938(2) 0.257795(19) 0.19069(7) 0.04518(13) Uani 1.0 4 d . . .
Cl(5) Cl 0.52780(16) 0.00383(16) 0.7347(4) 0.1612(13) Uiso 0.5000 4 d . . .
Cl(6) Cl 0.49136(18) 0.01986(12) 1.0225(4) 0.1464(12) Uiso 0.5000 4 d . . .
N(1) N 0.22215(8) 0.01786(6) 0.03673(18) 0.0309(4) Uani 1.0 4 d . . .
N(2) N 0.26098(8) 0.05984(6) -0.16140(18) 0.0324(4) Uani 1.0 4 d . . .
N(3) N 0.26171(9) -0.01702(6) -0.17123(18) 0.0357(4) Uani 1.0 4 d . . .
N(4) N 0.46230(8) 0.20696(6) 0.44726(19) 0.0327(4) Uani 1.0 4 d . . .
N(5) N 0.40328(9) 0.20705(7) 0.6569(2) 0.0392(4) Uani 1.0 4 d . . .
N(6) N 0.47599(9) 0.15423(7) 0.6382(2) 0.0400(4) Uani 1.0 4 d . . .
C(1) C 0.09787(11) 0.06223(9) 0.2047(3) 0.0482(6) Uani 1.0 4 d . . .
C(2) C 0.09377(10) 0.03231(9) 0.0858(3) 0.0412(6) Uani 1.0 4 d . . .
C(3) C 0.08779(9) -0.01352(9) 0.1357(3) 0.0399(5) Uani 1.0 4 d . . .
C(4) C 0.08621(9) -0.01229(9) 0.2860(3) 0.0434(5) Uani 1.0 4 d . . .
C(5) C 0.09257(11) 0.03385(11) 0.3283(3) 0.0476(6) Uani 1.0 4 d . . .
C(6) C 0.10397(19) 0.11405(11) 0.2009(5) 0.0859(12) Uani 1.0 4 d . . .
C(7) C 0.09332(13) 0.04730(13) -0.0681(3) 0.0605(8) Uani 1.0 4 d . . .
C(8) C 0.08137(14) -0.05686(11) 0.0482(4) 0.0672(9) Uani 1.0 4 d . . .
C(9) C 0.07394(14) -0.05416(14) 0.3785(4) 0.0731(10) Uani 1.0 4 d . . .
C(10) C 0.09242(16) 0.04992(16) 0.4805(4) 0.0777(11) Uani 1.0 4 d . . .
C(11) C 0.24654(9) 0.02037(7) -0.0892(2) 0.0280(4) Uani 1.0 4 d . . .
C(12) C 0.29609(12) 0.04969(8) -0.2903(3) 0.0445(6) Uani 1.0 4 d . . .
C(13) C 0.28879(13) -0.00286(8) -0.3067(3) 0.0458(6) Uani 1.0 4 d . . .
C(14) C 0.26050(10) 0.10571(7) -0.1014(3) 0.0338(5) Uani 1.0 4 d . . .
C(15) C 0.30076(11) 0.11616(8) 0.0095(3) 0.0386(5) Uani 1.0 4 d . . .
C(16) C 0.29904(14) 0.16101(9) 0.0664(3) 0.0528(7) Uani 1.0 4 d . . .
C(17) C 0.26082(16) 0.19394(9) 0.0124(4) 0.0621(8) Uani 1.0 4 d . . .
C(18) C 0.22325(14) 0.18372(9) -0.1010(4) 0.0560(7) Uani 1.0 4 d . . .
C(19) C 0.22178(11) 0.13926(8) -0.1606(3) 0.0409(5) Uani 1.0 4 d . . .
C(20) C 0.34641(12) 0.08171(10) 0.0649(3) 0.0495(6) Uani 1.0 4 d . . .
C(21) C 0.18099(12) 0.12931(9) -0.2858(3) 0.0524(6) Uani 1.0 4 d . . .
C(22) C 0.25473(10) -0.06442(7) -0.1278(3) 0.0362(5) Uani 1.0 4 d . . .
C(23) C 0.29289(12) -0.08209(8) -0.0226(3) 0.0457(6) Uani 1.0 4 d . . .
C(24) C 0.28305(17) -0.12764(11) 0.0220(4) 0.0669(9) Uani 1.0 4 d . . .
C(25) C 0.2391(2) -0.15500(10) -0.0401(5) 0.0788(12) Uani 1.0 4 d . . .
C(26) C 0.20351(16) -0.13768(10) -0.1485(4) 0.0658(9) Uani 1.0 4 d . . .
C(27) C 0.20983(12) -0.09167(8) -0.1935(3) 0.0453(6) Uani 1.0 4 d . . .
C(28) C 0.34288(13) -0.05327(12) 0.0416(4) 0.0607(8) Uani 1.0 4 d . . .
C(29) C 0.16878(14) -0.07307(11) -0.3063(4) 0.0623(8) Uani 1.0 4 d . . .
C(30) C 0.51878(10) 0.30564(7) 0.3488(3) 0.0374(5) Uani 1.0 4 d . . .
C(31) C 0.56074(10) 0.27160(8) 0.3953(3) 0.0378(5) Uani 1.0 4 d . . .
C(32) C 0.58580(10) 0.24969(8) 0.2751(3) 0.0390(5) Uani 1.0 4 d . . .
C(33) C 0.56088(10) 0.27169(8) 0.1520(3) 0.0375(5) Uani 1.0 4 d . . .
C(34) C 0.51989(10) 0.30628(7) 0.1975(3) 0.0368(5) Uani 1.0 4 d . . .
C(35) C 0.48092(15) 0.33760(10) 0.4391(4) 0.0625(8) Uani 1.0 4 d . . .
C(36) C 0.57839(14) 0.26300(12) 0.5474(3) 0.0576(7) Uani 1.0 4 d . . .
C(37) C 0.63213(12) 0.21100(10) 0.2779(4) 0.0619(8) Uani 1.0 4 d . . .
C(38) C 0.57612(14) 0.26072(11) 0.0004(3) 0.0582(8) Uani 1.0 4 d . . .
C(39) C 0.48641(13) 0.34056(9) 0.1068(4) 0.0567(7) Uani 1.0 4 d . . .
C(40) C 0.44854(9) 0.19073(7) 0.5720(3) 0.0315(4) Uani 1.0 4 d . . .
C(41) C 0.39807(13) 0.18009(10) 0.7895(3) 0.0525(6) Uani 1.0 4 d . . .
C(42) C 0.44475(13) 0.14165(9) 0.7705(3) 0.0493(6) Uani 1.0 4 d . . .
C(43) C 0.35936(10) 0.24129(8) 0.6157(3) 0.0391(5) Uani 1.0 4 d . . .
C(44) C 0.31422(11) 0.22945(10) 0.5178(3) 0.0499(6) Uani 1.0 4 d . . .
C(45) C 0.27239(12) 0.26377(13) 0.4779(4) 0.0659(9) Uani 1.0 4 d . . .
C(46) C 0.27526(15) 0.30766(14) 0.5364(5) 0.0770(11) Uani 1.0 4 d . . .
C(47) C 0.31869(15) 0.31832(11) 0.6363(4) 0.0659(9) Uani 1.0 4 d . . .
C(48) C 0.36197(12) 0.28560(9) 0.6787(3) 0.0486(6) Uani 1.0 4 d . . .
C(49) C 0.31076(15) 0.18109(12) 0.4579(4) 0.0633(8) Uani 1.0 4 d . . .
C(50) C 0.40864(16) 0.29748(10) 0.7877(4) 0.0647(8) Uani 1.0 4 d . . .
C(51) C 0.52345(11) 0.12654(8) 0.5754(3) 0.0396(5) Uani 1.0 4 d . . .
C(52) C 0.50938(13) 0.09647(9) 0.4634(3) 0.0479(6) Uani 1.0 4 d . . .
C(53) C 0.55708(16) 0.07136(10) 0.4028(4) 0.0605(8) Uani 1.0 4 d . . .
C(54) C 0.61596(16) 0.07554(11) 0.4512(4) 0.0656(9) Uani 1.0 4 d . . .
C(55) C 0.62867(13) 0.10404(10) 0.5662(4) 0.0578(7) Uani 1.0 4 d . . .
C(56) C 0.58293(12) 0.12988(9) 0.6317(3) 0.0459(6) Uani 1.0 4 d . . .
C(57) C 0.44504(14) 0.09047(10) 0.4128(3) 0.0559(7) Uani 1.0 4 d . . .
C(58) C 0.59744(14) 0.15870(11) 0.7591(4) 0.0604(8) Uani 1.0 4 d . . .
C(59) C 0.5041(7) -0.0250(4) 0.8911(13) 0.136(4) Uiso 0.5000 4 d . . .
H(1) H 0.1370 0.1236 0.2632 0.1031 Uiso 1.0 4 calc R . .
H(2) H 0.0661 0.1282 0.2323 0.1031 Uiso 1.0 4 calc R . .
H(3) H 0.1128 0.1240 0.1046 0.1031 Uiso 1.0 4 calc R . .
H(4) H 0.1158 0.0249 -0.1246 0.0726 Uiso 1.0 4 calc R . .
H(5) H 0.1123 0.0777 -0.0766 0.0726 Uiso 1.0 4 calc R . .
H(6) H 0.0515 0.0490 -0.1017 0.0726 Uiso 1.0 4 calc R . .
H(7) H 0.1150 -0.0778 0.0688 0.0806 Uiso 1.0 4 calc R . .
H(8) H 0.0819 -0.0488 -0.0518 0.0806 Uiso 1.0 4 calc R . .
H(9) H 0.0430 -0.0721 0.0710 0.0806 Uiso 1.0 4 calc R . .
H(10) H 0.0352 -0.0681 0.3517 0.0877 Uiso 1.0 4 calc R . .
H(11) H 0.0723 -0.0446 0.4772 0.0877 Uiso 1.0 4 calc R . .
H(12) H 0.1064 -0.0768 0.3660 0.0877 Uiso 1.0 4 calc R . .
H(13) H 0.1184 0.0297 0.5366 0.0932 Uiso 1.0 4 calc R . .
H(14) H 0.0510 0.0489 0.5174 0.0932 Uiso 1.0 4 calc R . .
H(15) H 0.1077 0.0816 0.4855 0.0932 Uiso 1.0 4 calc R . .
H(16) H 0.3391 0.0583 -0.2785 0.0534 Uiso 1.0 4 calc R . .
H(17) H 0.2793 0.0663 -0.3725 0.0534 Uiso 1.0 4 calc R . .
H(18) H 0.2617 -0.0104 -0.3864 0.0550 Uiso 1.0 4 calc R . .
H(19) H 0.3284 -0.0180 -0.3217 0.0550 Uiso 1.0 4 calc R . .
H(20) H 0.3246 0.1686 0.1431 0.0633 Uiso 1.0 4 calc R . .
H(21) H 0.2600 0.2239 0.0527 0.0746 Uiso 1.0 4 calc R . .
H(22) H 0.1981 0.2072 -0.1389 0.0672 Uiso 1.0 4 calc R . .
H(23) H 0.3623 0.0633 -0.0132 0.0594 Uiso 1.0 4 calc R . .
H(24) H 0.3267 0.0613 0.1332 0.0594 Uiso 1.0 4 calc R . .
H(25) H 0.3797 0.0982 0.1107 0.0594 Uiso 1.0 4 calc R . .
H(26) H 0.1401 0.1407 -0.2661 0.0629 Uiso 1.0 4 calc R . .
H(27) H 0.1796 0.0960 -0.3025 0.0629 Uiso 1.0 4 calc R . .
H(28) H 0.1970 0.1448 -0.3693 0.0629 Uiso 1.0 4 calc R . .
H(29) H 0.3069 -0.1399 0.0961 0.0803 Uiso 1.0 4 calc R . .
H(30) H 0.2333 -0.1857 -0.0085 0.0946 Uiso 1.0 4 calc R . .
H(31) H 0.1746 -0.1571 -0.1927 0.0790 Uiso 1.0 4 calc R . .
H(32) H 0.3663 -0.0385 -0.0335 0.0729 Uiso 1.0 4 calc R . .
H(33) H 0.3695 -0.0731 0.0974 0.0729 Uiso 1.0 4 calc R . .
H(34) H 0.3252 -0.0296 0.1022 0.0729 Uiso 1.0 4 calc R . .
H(35) H 0.1883 -0.0765 -0.3981 0.0747 Uiso 1.0 4 calc R . .
H(36) H 0.1606 -0.0404 -0.2884 0.0747 Uiso 1.0 4 calc R . .
H(37) H 0.1306 -0.0902 -0.3058 0.0747 Uiso 1.0 4 calc R . .
H(38) H 0.4381 0.3340 0.4147 0.0750 Uiso 1.0 4 calc R . .
H(39) H 0.4933 0.3696 0.4224 0.0750 Uiso 1.0 4 calc R . .
H(40) H 0.4869 0.3299 0.5384 0.0750 Uiso 1.0 4 calc R . .
H(41) H 0.6012 0.2342 0.5540 0.0691 Uiso 1.0 4 calc R . .
H(42) H 0.5418 0.2608 0.6052 0.0691 Uiso 1.0 4 calc R . .
H(43) H 0.6035 0.2885 0.5812 0.0691 Uiso 1.0 4 calc R . .
H(44) H 0.6186 0.1869 0.3428 0.0742 Uiso 1.0 4 calc R . .
H(45) H 0.6712 0.2232 0.3095 0.0742 Uiso 1.0 4 calc R . .
H(46) H 0.6364 0.1980 0.1834 0.0742 Uiso 1.0 4 calc R . .
H(47) H 0.5387 0.2588 -0.0547 0.0698 Uiso 1.0 4 calc R . .
H(48) H 0.5975 0.2312 -0.0042 0.0698 Uiso 1.0 4 calc R . .
H(49) H 0.6020 0.2851 -0.0381 0.0698 Uiso 1.0 4 calc R . .
H(50) H 0.4984 0.3719 0.1329 0.0680 Uiso 1.0 4 calc R . .
H(51) H 0.4428 0.3369 0.1208 0.0680 Uiso 1.0 4 calc R . .
H(52) H 0.4963 0.3351 0.0077 0.0680 Uiso 1.0 4 calc R . .
H(53) H 0.3569 0.1673 0.8007 0.0630 Uiso 1.0 4 calc R . .
H(54) H 0.4078 0.1994 0.8723 0.0630 Uiso 1.0 4 calc R . .
H(55) H 0.4734 0.1408 0.8504 0.0592 Uiso 1.0 4 calc R . .
H(56) H 0.4248 0.1112 0.7622 0.0592 Uiso 1.0 4 calc R . .
H(57) H 0.2420 0.2569 0.4106 0.0790 Uiso 1.0 4 calc R . .
H(58) H 0.2472 0.3306 0.5075 0.0924 Uiso 1.0 4 calc R . .
H(59) H 0.3193 0.3482 0.6768 0.0791 Uiso 1.0 4 calc R . .
H(60) H 0.3462 0.1754 0.3986 0.0759 Uiso 1.0 4 calc R . .
H(61) H 0.2739 0.1780 0.4014 0.0759 Uiso 1.0 4 calc R . .
H(62) H 0.3099 0.1587 0.5350 0.0759 Uiso 1.0 4 calc R . .
H(63) H 0.4471 0.2827 0.7635 0.0776 Uiso 1.0 4 calc R . .
H(64) H 0.3951 0.2865 0.8800 0.0776 Uiso 1.0 4 calc R . .
H(65) H 0.4141 0.3310 0.7908 0.0776 Uiso 1.0 4 calc R . .
H(66) H 0.5488 0.0511 0.3269 0.0726 Uiso 1.0 4 calc R . .
H(67) H 0.6477 0.0591 0.4063 0.0787 Uiso 1.0 4 calc R . .
H(68) H 0.6689 0.1059 0.6005 0.0694 Uiso 1.0 4 calc R . .
H(69) H 0.4330 0.1176 0.3580 0.0671 Uiso 1.0 4 calc R . .
H(70) H 0.4181 0.0871 0.4939 0.0671 Uiso 1.0 4 calc R . .
H(71) H 0.4424 0.0629 0.3537 0.0671 Uiso 1.0 4 calc R . .
H(72) H 0.5712 0.1859 0.7608 0.0725 Uiso 1.0 4 calc R . .
H(73) H 0.6398 0.1685 0.7551 0.0725 Uiso 1.0 4 calc R . .
H(74) H 0.5908 0.1404 0.8444 0.0725 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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
Ti(1) Cl(1) 2.2955(7) yes . .
Ti(1) Cl(2) 2.3026(9) yes . .
Ti(1) N(1) 1.7898(18) yes . .
Ti(1) C(1) 2.354(3) yes . .
Ti(1) C(2) 2.352(3) yes . .
Ti(1) C(3) 2.365(3) yes . .
Ti(1) C(4) 2.413(3) yes . .
Ti(1) C(5) 2.396(3) yes . .
Ti(2) Cl(3) 2.3087(7) yes . .
Ti(2) Cl(4) 2.2956(6) yes . .
Ti(2) N(4) 1.7874(19) yes . .
Ti(2) C(30) 2.364(2) yes . .
Ti(2) C(31) 2.352(3) yes . .
Ti(2) C(32) 2.348(3) yes . .
Ti(2) C(33) 2.404(3) yes . .
Ti(2) C(34) 2.422(2) yes . .
Cl(5) C(59) 1.767(13) yes . .
Cl(5) C(59) 1.739(13) yes . 4_655
Cl(6) C(59) 1.808(12) yes . .
N(1) C(11) 1.303(3) yes . .
N(2) C(11) 1.359(3) yes . .
N(2) C(12) 1.465(3) yes . .
N(2) C(14) 1.433(3) yes . .
N(3) C(11) 1.364(3) yes . .
N(3) C(13) 1.464(3) yes . .
N(3) C(22) 1.430(3) yes . .
N(4) C(40) 1.299(3) yes . .
N(5) C(40) 1.356(3) yes . .
N(5) C(41) 1.474(4) yes . .
N(5) C(43) 1.429(3) yes . .
N(6) C(40) 1.360(3) yes . .
N(6) C(42) 1.466(4) yes . .
N(6) C(51) 1.436(3) yes . .
C(1) C(2) 1.414(4) yes . .
C(1) C(5) 1.426(4) yes . .
C(1) C(6) 1.495(4) yes . .
C(2) C(3) 1.404(4) yes . .
C(2) C(7) 1.511(4) yes . .
C(3) C(4) 1.416(4) yes . .
C(3) C(8) 1.499(5) yes . .
C(4) C(5) 1.391(4) yes . .
C(4) C(9) 1.509(5) yes . .
C(5) C(10) 1.505(5) yes . .
C(12) C(13) 1.526(4) yes . .
C(14) C(15) 1.399(4) yes . .
C(14) C(19) 1.399(4) yes . .
C(15) C(16) 1.396(4) yes . .
C(15) C(20) 1.500(4) yes . .
C(16) C(17) 1.361(5) yes . .
C(17) C(18) 1.379(5) yes . .
C(18) C(19) 1.395(4) yes . .
C(19) C(21) 1.506(4) yes . .
C(22) C(23) 1.391(4) yes . .
C(22) C(27) 1.400(4) yes . .
C(23) C(24) 1.391(4) yes . .
C(23) C(28) 1.499(4) yes . .
C(24) C(25) 1.373(6) yes . .
C(25) C(26) 1.377(6) yes . .
C(26) C(27) 1.395(4) yes . .
C(27) C(29) 1.490(4) yes . .
C(30) C(31) 1.411(3) yes . .
C(30) C(34) 1.424(4) yes . .
C(30) C(35) 1.501(4) yes . .
C(31) C(32) 1.407(4) yes . .
C(31) C(36) 1.503(4) yes . .
C(32) C(33) 1.428(4) yes . .
C(32) C(37) 1.505(4) yes . .
C(33) C(34) 1.405(3) yes . .
C(33) C(38) 1.500(4) yes . .
C(34) C(39) 1.495(4) yes . .
C(41) C(42) 1.515(4) yes . .
C(43) C(44) 1.393(4) yes . .
C(43) C(48) 1.405(4) yes . .
C(44) C(45) 1.397(5) yes . .
C(44) C(49) 1.501(5) yes . .
C(45) C(46) 1.377(6) yes . .
C(46) C(47) 1.372(5) yes . .
C(47) C(48) 1.393(5) yes . .
C(48) C(50) 1.488(5) yes . .
C(51) C(52) 1.397(4) yes . .
C(51) C(56) 1.409(4) yes . .
C(52) C(53) 1.392(5) yes . .
C(52) C(57) 1.497(5) yes . .
C(53) C(54) 1.372(5) yes . .
C(54) C(55) 1.386(5) yes . .
C(55) C(56) 1.391(4) yes . .
C(56) C(58) 1.492(4) yes . .
C(59) C(59) 1.446(16) yes . 4_655
C(6) H(1) 0.970 no . .
C(6) H(2) 0.970 no . .
C(6) H(3) 0.970 no . .
C(7) H(4) 0.970 no . .
C(7) H(5) 0.970 no . .
C(7) H(6) 0.970 no . .
C(8) H(7) 0.970 no . .
C(8) H(8) 0.970 no . .
C(8) H(9) 0.970 no . .
C(9) H(10) 0.970 no . .
C(9) H(11) 0.970 no . .
C(9) H(12) 0.970 no . .
C(10) H(13) 0.970 no . .
C(10) H(14) 0.970 no . .
C(10) H(15) 0.970 no . .
C(12) H(16) 0.980 no . .
C(12) H(17) 0.980 no . .
C(13) H(18) 0.980 no . .
C(13) H(19) 0.980 no . .
C(16) H(20) 0.940 no . .
C(17) H(21) 0.940 no . .
C(18) H(22) 0.940 no . .
C(20) H(23) 0.970 no . .
C(20) H(24) 0.970 no . .
C(20) H(25) 0.970 no . .
C(21) H(26) 0.970 no . .
C(21) H(27) 0.970 no . .
C(21) H(28) 0.970 no . .
C(24) H(29) 0.940 no . .
C(25) H(30) 0.940 no . .
C(26) H(31) 0.940 no . .
C(28) H(32) 0.970 no . .
C(28) H(33) 0.970 no . .
C(28) H(34) 0.970 no . .
C(29) H(35) 0.970 no . .
C(29) H(36) 0.970 no . .
C(29) H(37) 0.970 no . .
C(35) H(38) 0.970 no . .
C(35) H(39) 0.970 no . .
C(35) H(40) 0.970 no . .
C(36) H(41) 0.970 no . .
C(36) H(42) 0.970 no . .
C(36) H(43) 0.970 no . .
C(37) H(44) 0.970 no . .
C(37) H(45) 0.970 no . .
C(37) H(46) 0.970 no . .
C(38) H(47) 0.970 no . .
C(38) H(48) 0.970 no . .
C(38) H(49) 0.970 no . .
C(39) H(50) 0.970 no . .
C(39) H(51) 0.970 no . .
C(39) H(52) 0.970 no . .
C(41) H(53) 0.980 no . .
C(41) H(54) 0.980 no . .
C(42) H(55) 0.980 no . .
C(42) H(56) 0.980 no . .
C(45) H(57) 0.940 no . .
C(46) H(58) 0.940 no . .
C(47) H(59) 0.940 no . .
C(49) H(60) 0.970 no . .
C(49) H(61) 0.970 no . .
C(49) H(62) 0.970 no . .
C(50) H(63) 0.970 no . .
C(50) H(64) 0.970 no . .
C(50) H(65) 0.970 no . .
C(53) H(66) 0.940 no . .
C(54) H(67) 0.940 no . .
C(55) H(68) 0.940 no . .
C(57) H(69) 0.970 no . .
C(57) H(70) 0.970 no . .
C(57) H(71) 0.970 no . .
C(58) H(72) 0.970 no . .
C(58) H(73) 0.970 no . .
C(58) H(74) 0.970 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
Cl(1) Ti(1) Cl(2) 99.36(3) yes . . .
Cl(1) Ti(1) N(1) 105.04(6) yes . . .
Cl(1) Ti(1) C(1) 140.59(7) yes . . .
Cl(1) Ti(1) C(2) 132.12(7) yes . . .
Cl(1) Ti(1) C(3) 97.61(7) yes . . .
Cl(1) Ti(1) C(4) 84.70(7) yes . . .
Cl(1) Ti(1) C(5) 106.76(8) yes . . .
Cl(2) Ti(1) N(1) 104.71(6) yes . . .
Cl(2) Ti(1) C(1) 90.26(7) yes . . .
Cl(2) Ti(1) C(2) 122.59(7) yes . . .
Cl(2) Ti(1) C(3) 144.66(7) yes . . .
Cl(2) Ti(1) C(4) 117.33(7) yes . . .
Cl(2) Ti(1) C(5) 88.45(7) yes . . .
N(1) Ti(1) C(1) 109.26(9) yes . . .
N(1) Ti(1) C(2) 86.91(8) yes . . .
N(1) Ti(1) C(3) 100.43(9) yes . . .
N(1) Ti(1) C(4) 134.77(9) yes . . .
N(1) Ti(1) C(5) 142.93(9) yes . . .
C(1) Ti(1) C(2) 34.98(9) yes . . .
C(1) Ti(1) C(3) 57.83(9) yes . . .
C(1) Ti(1) C(4) 57.34(9) yes . . .
C(1) Ti(1) C(5) 34.92(10) yes . . .
C(2) Ti(1) C(3) 34.64(9) yes . . .
C(2) Ti(1) C(4) 57.30(9) yes . . .
C(2) Ti(1) C(5) 57.50(9) yes . . .
C(3) Ti(1) C(4) 34.45(9) yes . . .
C(3) Ti(1) C(5) 56.94(9) yes . . .
C(4) Ti(1) C(5) 33.62(10) yes . . .
Cl(3) Ti(2) Cl(4) 99.78(3) yes . . .
Cl(3) Ti(2) N(4) 104.13(6) yes . . .
Cl(3) Ti(2) C(30) 145.11(6) yes . . .
Cl(3) Ti(2) C(31) 123.29(6) yes . . .
Cl(3) Ti(2) C(32) 90.95(6) yes . . .
Cl(3) Ti(2) C(33) 88.32(6) yes . . .
Cl(3) Ti(2) C(34) 117.09(6) yes . . .
Cl(4) Ti(2) N(4) 104.47(6) yes . . .
Cl(4) Ti(2) C(30) 96.69(6) yes . . .
Cl(4) Ti(2) C(31) 131.31(6) yes . . .
Cl(4) Ti(2) C(32) 141.05(6) yes . . .
Cl(4) Ti(2) C(33) 107.55(6) yes . . .
Cl(4) Ti(2) C(34) 84.66(6) yes . . .
N(4) Ti(2) C(30) 101.18(8) yes . . .
N(4) Ti(2) C(31) 87.26(8) yes . . .
N(4) Ti(2) C(32) 109.00(9) yes . . .
N(4) Ti(2) C(33) 142.99(8) yes . . .
N(4) Ti(2) C(34) 135.70(8) yes . . .
C(30) Ti(2) C(31) 34.82(8) yes . . .
C(30) Ti(2) C(32) 57.98(8) yes . . .
C(30) Ti(2) C(33) 57.32(8) yes . . .
C(30) Ti(2) C(34) 34.60(8) yes . . .
C(31) Ti(2) C(32) 34.83(8) yes . . .
C(31) Ti(2) C(33) 57.57(8) yes . . .
C(31) Ti(2) C(34) 57.40(8) yes . . .
C(32) Ti(2) C(33) 34.96(8) yes . . .
C(32) Ti(2) C(34) 57.43(8) yes . . .
C(33) Ti(2) C(34) 33.86(8) yes . . .
C(59) Cl(5) C(59) 48.7(6) yes . . 4_655
Ti(1) N(1) C(11) 177.15(16) yes . . .
C(11) N(2) C(12) 111.71(17) yes . . .
C(11) N(2) C(14) 124.62(17) yes . . .
C(12) N(2) C(14) 120.85(18) yes . . .
C(11) N(3) C(13) 111.90(17) yes . . .
C(11) N(3) C(22) 124.19(18) yes . . .
C(13) N(3) C(22) 123.84(18) yes . . .
Ti(2) N(4) C(40) 177.32(16) yes . . .
C(40) N(5) C(41) 112.0(2) yes . . .
C(40) N(5) C(43) 124.73(19) yes . . .
C(41) N(5) C(43) 122.6(2) yes . . .
C(40) N(6) C(42) 111.93(19) yes . . .
C(40) N(6) C(51) 123.90(19) yes . . .
C(42) N(6) C(51) 123.4(2) yes . . .
Ti(1) C(1) C(2) 72.43(14) yes . . .
Ti(1) C(1) C(5) 74.18(15) yes . . .
Ti(1) C(1) C(6) 120.8(2) yes . . .
C(2) C(1) C(5) 107.1(3) yes . . .
C(2) C(1) C(6) 126.3(3) yes . . .
C(5) C(1) C(6) 126.6(3) yes . . .
Ti(1) C(2) C(1) 72.59(14) yes . . .
Ti(1) C(2) C(3) 73.19(13) yes . . .
Ti(1) C(2) C(7) 121.92(17) yes . . .
C(1) C(2) C(3) 108.1(3) yes . . .
C(1) C(2) C(7) 125.9(3) yes . . .
C(3) C(2) C(7) 126.0(3) yes . . .
Ti(1) C(3) C(2) 72.18(13) yes . . .
Ti(1) C(3) C(4) 74.64(13) yes . . .
Ti(1) C(3) C(8) 121.11(17) yes . . .
C(2) C(3) C(4) 108.3(3) yes . . .
C(2) C(3) C(8) 127.1(3) yes . . .
C(4) C(3) C(8) 124.6(3) yes . . .
Ti(1) C(4) C(3) 70.91(12) yes . . .
Ti(1) C(4) C(5) 72.54(14) yes . . .
Ti(1) C(4) C(9) 126.25(17) yes . . .
C(3) C(4) C(5) 107.9(3) yes . . .
C(3) C(4) C(9) 124.1(3) yes . . .
C(5) C(4) C(9) 127.7(3) yes . . .
Ti(1) C(5) C(1) 70.90(14) yes . . .
Ti(1) C(5) C(4) 73.83(14) yes . . .
Ti(1) C(5) C(10) 122.20(19) yes . . .
C(1) C(5) C(4) 108.6(3) yes . . .
C(1) C(5) C(10) 127.0(3) yes . . .
C(4) C(5) C(10) 124.4(3) yes . . .
N(1) C(11) N(2) 126.64(19) yes . . .
N(1) C(11) N(3) 124.87(19) yes . . .
N(2) C(11) N(3) 108.50(17) yes . . .
N(2) C(12) C(13) 103.06(19) yes . . .
N(3) C(13) C(12) 103.22(19) yes . . .
N(2) C(14) C(15) 119.12(19) yes . . .
N(2) C(14) C(19) 118.73(19) yes . . .
C(15) C(14) C(19) 122.1(2) yes . . .
C(14) C(15) C(16) 117.9(3) yes . . .
C(14) C(15) C(20) 122.5(2) yes . . .
C(16) C(15) C(20) 119.5(3) yes . . .
C(15) C(16) C(17) 121.0(3) yes . . .
C(16) C(17) C(18) 120.5(3) yes . . .
C(17) C(18) C(19) 121.3(3) yes . . .
C(14) C(19) C(18) 117.1(3) yes . . .
C(14) C(19) C(21) 122.7(2) yes . . .
C(18) C(19) C(21) 120.1(3) yes . . .
N(3) C(22) C(23) 119.1(2) yes . . .
N(3) C(22) C(27) 118.8(2) yes . . .
C(23) C(22) C(27) 122.1(2) yes . . .
C(22) C(23) C(24) 117.7(3) yes . . .
C(22) C(23) C(28) 121.6(3) yes . . .
C(24) C(23) C(28) 120.7(3) yes . . .
C(23) C(24) C(25) 121.2(4) yes . . .
C(24) C(25) C(26) 120.4(3) yes . . .
C(25) C(26) C(27) 120.7(3) yes . . .
C(22) C(27) C(26) 117.7(3) yes . . .
C(22) C(27) C(29) 122.5(3) yes . . .
C(26) C(27) C(29) 119.8(3) yes . . .
Ti(2) C(30) C(31) 72.14(13) yes . . .
Ti(2) C(30) C(34) 74.92(12) yes . . .
Ti(2) C(30) C(35) 120.81(17) yes . . .
C(31) C(30) C(34) 107.98(19) yes . . .
C(31) C(30) C(35) 127.4(3) yes . . .
C(34) C(30) C(35) 124.6(3) yes . . .
Ti(2) C(31) C(30) 73.04(13) yes . . .
Ti(2) C(31) C(32) 72.40(13) yes . . .
Ti(2) C(31) C(36) 123.66(18) yes . . .
C(30) C(31) C(32) 108.3(2) yes . . .
C(30) C(31) C(36) 125.2(3) yes . . .
C(32) C(31) C(36) 126.4(3) yes . . .
Ti(2) C(32) C(31) 72.77(13) yes . . .
Ti(2) C(32) C(33) 74.69(13) yes . . .
Ti(2) C(32) C(37) 119.83(17) yes . . .
C(31) C(32) C(33) 107.8(2) yes . . .
C(31) C(32) C(37) 125.4(3) yes . . .
C(33) C(32) C(37) 126.8(3) yes . . .
Ti(2) C(33) C(32) 70.36(13) yes . . .
Ti(2) C(33) C(34) 73.76(13) yes . . .
Ti(2) C(33) C(38) 122.36(18) yes . . .
C(32) C(33) C(34) 108.0(2) yes . . .
C(32) C(33) C(38) 126.5(3) yes . . .
C(34) C(33) C(38) 125.5(3) yes . . .
Ti(2) C(34) C(30) 70.48(12) yes . . .
Ti(2) C(34) C(33) 72.38(13) yes . . .
Ti(2) C(34) C(39) 126.12(16) yes . . .
C(30) C(34) C(33) 107.85(19) yes . . .
C(30) C(34) C(39) 124.8(2) yes . . .
C(33) C(34) C(39) 127.2(3) yes . . .
N(4) C(40) N(5) 125.30(19) yes . . .
N(4) C(40) N(6) 126.07(19) yes . . .
N(5) C(40) N(6) 108.62(19) yes . . .
N(5) C(41) C(42) 103.4(2) yes . . .
N(6) C(42) C(41) 103.6(2) yes . . .
N(5) C(43) C(44) 119.2(3) yes . . .
N(5) C(43) C(48) 118.8(2) yes . . .
C(44) C(43) C(48) 122.0(3) yes . . .
C(43) C(44) C(45) 118.1(3) yes . . .
C(43) C(44) C(49) 120.7(3) yes . . .
C(45) C(44) C(49) 121.3(3) yes . . .
C(44) C(45) C(46) 120.6(3) yes . . .
C(45) C(46) C(47) 120.7(4) yes . . .
C(46) C(47) C(48) 121.2(3) yes . . .
C(43) C(48) C(47) 117.5(3) yes . . .
C(43) C(48) C(50) 121.8(3) yes . . .
C(47) C(48) C(50) 120.7(3) yes . . .
N(6) C(51) C(52) 119.6(3) yes . . .
N(6) C(51) C(56) 118.4(2) yes . . .
C(52) C(51) C(56) 122.0(3) yes . . .
C(51) C(52) C(53) 117.7(3) yes . . .
C(51) C(52) C(57) 121.3(3) yes . . .
C(53) C(52) C(57) 121.0(3) yes . . .
C(52) C(53) C(54) 121.5(3) yes . . .
C(53) C(54) C(55) 120.0(3) yes . . .
C(54) C(55) C(56) 121.2(3) yes . . .
C(51) C(56) C(55) 117.5(3) yes . . .
C(51) C(56) C(58) 122.5(3) yes . . .
C(55) C(56) C(58) 120.0(3) yes . . .
Cl(5) C(59) Cl(5) 41.3(4) yes . . 4_655
Cl(5) C(59) Cl(6) 106.4(6) yes . . .
Cl(5) C(59) C(59) 64.6(7) yes . . 4_655
Cl(5) C(59) Cl(6) 105.6(7) yes 4_655 . .
Cl(5) C(59) C(59) 66.7(7) yes 4_655 . 4_655
Cl(6) C(59) C(59) 43.5(6) yes . . 4_655
C(1) C(6) H(1) 109.462 no . . .
C(1) C(6) H(2) 109.462 no . . .
C(1) C(6) H(3) 109.465 no . . .
H(1) C(6) H(2) 109.483 no . . .
H(1) C(6) H(3) 109.484 no . . .
H(2) C(6) H(3) 109.471 no . . .
C(2) C(7) H(4) 109.485 no . . .
C(2) C(7) H(5) 109.469 no . . .
C(2) C(7) H(6) 109.474 no . . .
H(4) C(7) H(5) 109.469 no . . .
H(4) C(7) H(6) 109.474 no . . .
H(5) C(7) H(6) 109.456 no . . .
C(3) C(8) H(7) 109.470 no . . .
C(3) C(8) H(8) 109.473 no . . .
C(3) C(8) H(9) 109.460 no . . .
H(7) C(8) H(8) 109.470 no . . .
H(7) C(8) H(9) 109.478 no . . .
H(8) C(8) H(9) 109.475 no . . .
C(4) C(9) H(10) 109.476 no . . .
C(4) C(9) H(11) 109.469 no . . .
C(4) C(9) H(12) 109.476 no . . .
H(10) C(9) H(11) 109.469 no . . .
H(10) C(9) H(12) 109.467 no . . .
H(11) C(9) H(12) 109.471 no . . .
C(5) C(10) H(13) 109.482 no . . .
C(5) C(10) H(14) 109.464 no . . .
C(5) C(10) H(15) 109.465 no . . .
H(13) C(10) H(14) 109.476 no . . .
H(13) C(10) H(15) 109.475 no . . .
H(14) C(10) H(15) 109.466 no . . .
N(2) C(12) H(16) 111.145 no . . .
N(2) C(12) H(17) 111.146 no . . .
C(13) C(12) H(16) 111.157 no . . .
C(13) C(12) H(17) 111.144 no . . .
H(16) C(12) H(17) 109.105 no . . .
N(3) C(13) H(18) 111.115 no . . .
N(3) C(13) H(19) 111.120 no . . .
C(12) C(13) H(18) 111.114 no . . .
C(12) C(13) H(19) 111.126 no . . .
H(18) C(13) H(19) 109.074 no . . .
C(15) C(16) H(20) 119.514 no . . .
C(17) C(16) H(20) 119.525 no . . .
C(16) C(17) H(21) 119.743 no . . .
C(18) C(17) H(21) 119.753 no . . .
C(17) C(18) H(22) 119.333 no . . .
C(19) C(18) H(22) 119.338 no . . .
C(15) C(20) H(23) 109.475 no . . .
C(15) C(20) H(24) 109.482 no . . .
C(15) C(20) H(25) 109.465 no . . .
H(23) C(20) H(24) 109.478 no . . .
H(23) C(20) H(25) 109.458 no . . .
H(24) C(20) H(25) 109.468 no . . .
C(19) C(21) H(26) 109.473 no . . .
C(19) C(21) H(27) 109.477 no . . .
C(19) C(21) H(28) 109.479 no . . .
H(26) C(21) H(27) 109.463 no . . .
H(26) C(21) H(28) 109.473 no . . .
H(27) C(21) H(28) 109.462 no . . .
C(23) C(24) H(29) 119.412 no . . .
C(25) C(24) H(29) 119.392 no . . .
C(24) C(25) H(30) 119.834 no . . .
C(26) C(25) H(30) 119.805 no . . .
C(25) C(26) H(31) 119.640 no . . .
C(27) C(26) H(31) 119.614 no . . .
C(23) C(28) H(32) 109.470 no . . .
C(23) C(28) H(33) 109.471 no . . .
C(23) C(28) H(34) 109.480 no . . .
H(32) C(28) H(33) 109.465 no . . .
H(32) C(28) H(34) 109.465 no . . .
H(33) C(28) H(34) 109.476 no . . .
C(27) C(29) H(35) 109.478 no . . .
C(27) C(29) H(36) 109.488 no . . .
C(27) C(29) H(37) 109.466 no . . .
H(35) C(29) H(36) 109.471 no . . .
H(35) C(29) H(37) 109.471 no . . .
H(36) C(29) H(37) 109.455 no . . .
C(30) C(35) H(38) 109.472 no . . .
C(30) C(35) H(39) 109.473 no . . .
C(30) C(35) H(40) 109.465 no . . .
H(38) C(35) H(39) 109.471 no . . .
H(38) C(35) H(40) 109.472 no . . .
H(39) C(35) H(40) 109.474 no . . .
C(31) C(36) H(41) 109.478 no . . .
C(31) C(36) H(42) 109.460 no . . .
C(31) C(36) H(43) 109.474 no . . .
H(41) C(36) H(42) 109.468 no . . .
H(41) C(36) H(43) 109.473 no . . .
H(42) C(36) H(43) 109.475 no . . .
C(32) C(37) H(44) 109.473 no . . .
C(32) C(37) H(45) 109.462 no . . .
C(32) C(37) H(46) 109.468 no . . .
H(44) C(37) H(45) 109.471 no . . .
H(44) C(37) H(46) 109.482 no . . .
H(45) C(37) H(46) 109.471 no . . .
C(33) C(38) H(47) 109.468 no . . .
C(33) C(38) H(48) 109.476 no . . .
C(33) C(38) H(49) 109.469 no . . .
H(47) C(38) H(48) 109.469 no . . .
H(47) C(38) H(49) 109.472 no . . .
H(48) C(38) H(49) 109.473 no . . .
C(34) C(39) H(50) 109.473 no . . .
C(34) C(39) H(51) 109.464 no . . .
C(34) C(39) H(52) 109.463 no . . .
H(50) C(39) H(51) 109.478 no . . .
H(50) C(39) H(52) 109.480 no . . .
H(51) C(39) H(52) 109.470 no . . .
N(5) C(41) H(53) 111.096 no . . .
N(5) C(41) H(54) 111.100 no . . .
C(42) C(41) H(53) 111.089 no . . .
C(42) C(41) H(54) 111.080 no . . .
H(53) C(41) H(54) 109.051 no . . .
N(6) C(42) H(55) 111.047 no . . .
N(6) C(42) H(56) 111.047 no . . .
C(41) C(42) H(55) 111.039 no . . .
C(41) C(42) H(56) 111.035 no . . .
H(55) C(42) H(56) 109.026 no . . .
C(44) C(45) H(57) 119.719 no . . .
C(46) C(45) H(57) 119.695 no . . .
C(45) C(46) H(58) 119.676 no . . .
C(47) C(46) H(58) 119.665 no . . .
C(46) C(47) H(59) 119.440 no . . .
C(48) C(47) H(59) 119.408 no . . .
C(44) C(49) H(60) 109.458 no . . .
C(44) C(49) H(61) 109.465 no . . .
C(44) C(49) H(62) 109.465 no . . .
H(60) C(49) H(61) 109.475 no . . .
H(60) C(49) H(62) 109.475 no . . .
H(61) C(49) H(62) 109.490 no . . .
C(48) C(50) H(63) 109.483 no . . .
C(48) C(50) H(64) 109.481 no . . .
C(48) C(50) H(65) 109.465 no . . .
H(63) C(50) H(64) 109.485 no . . .
H(63) C(50) H(65) 109.454 no . . .
H(64) C(50) H(65) 109.460 no . . .
C(52) C(53) H(66) 119.254 no . . .
C(54) C(53) H(66) 119.228 no . . .
C(53) C(54) H(67) 120.004 no . . .
C(55) C(54) H(67) 120.007 no . . .
C(54) C(55) H(68) 119.400 no . . .
C(56) C(55) H(68) 119.424 no . . .
C(52) C(57) H(69) 109.473 no . . .
C(52) C(57) H(70) 109.475 no . . .
C(52) C(57) H(71) 109.465 no . . .
H(69) C(57) H(70) 109.470 no . . .
H(69) C(57) H(71) 109.473 no . . .
H(70) C(57) H(71) 109.472 no . . .
C(56) C(58) H(72) 109.476 no . . .
C(56) C(58) H(73) 109.466 no . . .
C(56) C(58) H(74) 109.485 no . . .
H(72) C(58) H(73) 109.461 no . . .
H(72) C(58) H(74) 109.476 no . . .
H(73) C(58) H(74) 109.463 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
Cl(1) Ti(1) C(1) C(2) -95.94(13) no . . . .
Cl(1) Ti(1) C(1) C(5) 18.26(18) no . . . .
Cl(1) Ti(1) C(1) C(6) 141.80(12) no . . . .
Cl(1) Ti(1) C(2) C(1) 121.64(9) no . . . .
Cl(1) Ti(1) C(2) C(3) 5.86(14) no . . . .
Cl(1) Ti(1) C(2) C(7) -116.47(14) no . . . .
Cl(1) Ti(1) C(3) C(2) -175.62(8) no . . . .
Cl(1) Ti(1) C(3) C(4) 68.93(10) no . . . .
Cl(1) Ti(1) C(3) C(8) -52.52(16) no . . . .
Cl(1) Ti(1) C(4) C(3) -111.74(10) no . . . .
Cl(1) Ti(1) C(4) C(5) 131.49(10) no . . . .
Cl(1) Ti(1) C(4) C(9) 7.12(16) no . . . .
Cl(1) Ti(1) C(5) C(1) -168.01(8) no . . . .
Cl(1) Ti(1) C(5) C(4) -51.17(11) no . . . .
Cl(1) Ti(1) C(5) C(10) 69.7(2) no . . . .
Cl(2) Ti(1) C(1) C(2) 158.89(10) no . . . .
Cl(2) Ti(1) C(1) C(5) -86.91(10) no . . . .
Cl(2) Ti(1) C(1) C(6) 36.63(18) no . . . .
Cl(2) Ti(1) C(2) C(1) -25.31(12) no . . . .
Cl(2) Ti(1) C(2) C(3) -141.09(7) no . . . .
Cl(2) Ti(1) C(2) C(7) 96.58(16) no . . . .
Cl(2) Ti(1) C(3) C(2) 66.20(15) no . . . .
Cl(2) Ti(1) C(3) C(4) -49.25(17) no . . . .
Cl(2) Ti(1) C(3) C(8) -170.70(8) no . . . .
Cl(2) Ti(1) C(4) C(3) 150.45(7) no . . . .
Cl(2) Ti(1) C(4) C(5) 33.67(12) no . . . .
Cl(2) Ti(1) C(4) C(9) -90.69(17) no . . . .
Cl(2) Ti(1) C(5) C(1) 92.68(10) no . . . .
Cl(2) Ti(1) C(5) C(4) -150.48(10) no . . . .
Cl(2) Ti(1) C(5) C(10) -29.65(19) no . . . .
N(1) Ti(1) C(1) C(2) 53.19(12) no . . . .
N(1) Ti(1) C(1) C(5) 167.39(10) no . . . .
N(1) Ti(1) C(1) C(6) -69.1(2) no . . . .
N(1) Ti(1) C(2) C(1) -130.81(11) no . . . .
N(1) Ti(1) C(2) C(3) 113.41(11) no . . . .
N(1) Ti(1) C(2) C(7) -8.92(16) no . . . .
N(1) Ti(1) C(3) C(2) -68.71(11) no . . . .
N(1) Ti(1) C(3) C(4) 175.84(10) no . . . .
N(1) Ti(1) C(3) C(8) 54.39(17) no . . . .
N(1) Ti(1) C(4) C(3) -5.77(17) no . . . .
N(1) Ti(1) C(4) C(5) -122.54(12) no . . . .
N(1) Ti(1) C(4) C(9) 113.09(17) no . . . .
N(1) Ti(1) C(5) C(1) -20.0(3) no . . . .
N(1) Ti(1) C(5) C(4) 96.85(17) no . . . .
N(1) Ti(1) C(5) C(10) -142.32(15) no . . . .
C(1) Ti(1) C(2) C(3) -115.78(18) no . . . .
C(1) Ti(1) C(2) C(7) 121.9(3) no . . . .
C(2) Ti(1) C(1) C(5) 114.20(18) no . . . .
C(2) Ti(1) C(1) C(6) -122.3(3) no . . . .
C(1) Ti(1) C(3) C(2) 37.58(11) no . . . .
C(1) Ti(1) C(3) C(4) -77.87(12) no . . . .
C(1) Ti(1) C(3) C(8) 160.7(2) no . . . .
C(3) Ti(1) C(1) C(2) -37.20(10) no . . . .
C(3) Ti(1) C(1) C(5) 77.00(12) no . . . .
C(3) Ti(1) C(1) C(6) -159.5(3) no . . . .
C(1) Ti(1) C(4) C(3) 79.42(12) no . . . .
C(1) Ti(1) C(4) C(5) -37.35(11) no . . . .
C(1) Ti(1) C(4) C(9) -161.7(3) no . . . .
C(4) Ti(1) C(1) C(2) -78.27(12) no . . . .
C(4) Ti(1) C(1) C(5) 35.93(10) no . . . .
C(4) Ti(1) C(1) C(6) 159.5(3) no . . . .
C(1) Ti(1) C(5) C(4) 116.84(19) no . . . .
C(1) Ti(1) C(5) C(10) -122.3(3) no . . . .
C(5) Ti(1) C(1) C(2) -114.20(19) no . . . .
C(5) Ti(1) C(1) C(6) 123.5(3) no . . . .
C(2) Ti(1) C(3) C(4) -115.45(18) no . . . .
C(2) Ti(1) C(3) C(8) 123.1(3) no . . . .
C(3) Ti(1) C(2) C(1) 115.78(18) no . . . .
C(3) Ti(1) C(2) C(7) -122.3(3) no . . . .
C(2) Ti(1) C(4) C(3) 37.58(10) no . . . .
C(2) Ti(1) C(4) C(5) -79.19(12) no . . . .
C(2) Ti(1) C(4) C(9) 156.4(3) no . . . .
C(4) Ti(1) C(2) C(1) 78.41(11) no . . . .
C(4) Ti(1) C(2) C(3) -37.38(10) no . . . .
C(4) Ti(1) C(2) C(7) -159.7(2) no . . . .
C(2) Ti(1) C(5) C(1) -38.32(10) no . . . .
C(2) Ti(1) C(5) C(4) 78.52(12) no . . . .
C(2) Ti(1) C(5) C(10) -160.6(3) no . . . .
C(5) Ti(1) C(2) C(1) 38.25(11) no . . . .
C(5) Ti(1) C(2) C(3) -77.53(12) no . . . .
C(5) Ti(1) C(2) C(7) 160.1(3) no . . . .
C(3) Ti(1) C(4) C(5) -116.77(19) no . . . .
C(3) Ti(1) C(4) C(9) 118.9(3) no . . . .
C(4) Ti(1) C(3) C(2) 115.45(18) no . . . .
C(4) Ti(1) C(3) C(8) -121.4(3) no . . . .
C(3) Ti(1) C(5) C(1) -79.78(12) no . . . .
C(3) Ti(1) C(5) C(4) 37.06(10) no . . . .
C(3) Ti(1) C(5) C(10) 157.9(3) no . . . .
C(5) Ti(1) C(3) C(2) 79.31(12) no . . . .
C(5) Ti(1) C(3) C(4) -36.15(11) no . . . .
C(5) Ti(1) C(3) C(8) -157.6(2) no . . . .
C(4) Ti(1) C(5) C(1) -116.84(19) no . . . .
C(4) Ti(1) C(5) C(4) -0(609037) no . . . .
C(4) Ti(1) C(5) C(10) 120.8(3) no . . . .
C(5) Ti(1) C(4) C(3) 116.77(19) no . . . .
C(5) Ti(1) C(4) C(9) -124.4(3) no . . . .
Cl(3) Ti(2) C(30) C(31) -67.60(14) no . . . .
Cl(3) Ti(2) C(30) C(34) 47.40(15) no . . . .
Cl(3) Ti(2) C(30) C(35) 169.01(7) no . . . .
Cl(3) Ti(2) C(31) C(30) 140.75(6) no . . . .
Cl(3) Ti(2) C(31) C(32) 24.61(12) no . . . .
Cl(3) Ti(2) C(31) C(36) -97.80(14) no . . . .
Cl(3) Ti(2) C(32) C(31) -159.62(9) no . . . .
Cl(3) Ti(2) C(32) C(33) 85.71(9) no . . . .
Cl(3) Ti(2) C(32) C(37) -38.23(15) no . . . .
Cl(3) Ti(2) C(33) C(32) -94.07(8) no . . . .
Cl(3) Ti(2) C(33) C(34) 149.46(8) no . . . .
Cl(3) Ti(2) C(33) C(38) 27.36(14) no . . . .
Cl(3) Ti(2) C(34) C(30) -151.77(6) no . . . .
Cl(3) Ti(2) C(34) C(33) -34.79(11) no . . . .
Cl(3) Ti(2) C(34) C(39) 88.77(15) no . . . .
Cl(4) Ti(2) C(30) C(31) 174.56(8) no . . . .
Cl(4) Ti(2) C(30) C(34) -70.44(8) no . . . .
Cl(4) Ti(2) C(30) C(35) 51.18(14) no . . . .
Cl(4) Ti(2) C(31) C(30) -7.20(13) no . . . .
Cl(4) Ti(2) C(31) C(32) -123.34(8) no . . . .
Cl(4) Ti(2) C(31) C(36) 114.25(14) no . . . .
Cl(4) Ti(2) C(32) C(31) 93.48(12) no . . . .
Cl(4) Ti(2) C(32) C(33) -21.19(16) no . . . .
Cl(4) Ti(2) C(32) C(37) -145.13(10) no . . . .
Cl(4) Ti(2) C(33) C(32) 166.21(7) no . . . .
Cl(4) Ti(2) C(33) C(34) 49.73(9) no . . . .
Cl(4) Ti(2) C(33) C(38) -72.37(15) no . . . .
Cl(4) Ti(2) C(34) C(30) 109.96(8) no . . . .
Cl(4) Ti(2) C(34) C(33) -133.05(9) no . . . .
Cl(4) Ti(2) C(34) C(39) -9.50(15) no . . . .
N(4) Ti(2) C(30) C(31) 68.32(11) no . . . .
N(4) Ti(2) C(30) C(34) -176.67(9) no . . . .
N(4) Ti(2) C(30) C(35) -55.06(16) no . . . .
N(4) Ti(2) C(31) C(30) -114.12(10) no . . . .
N(4) Ti(2) C(31) C(32) 129.75(10) no . . . .
N(4) Ti(2) C(31) C(36) 7.34(15) no . . . .
N(4) Ti(2) C(32) C(31) -54.31(12) no . . . .
N(4) Ti(2) C(32) C(33) -168.98(9) no . . . .
N(4) Ti(2) C(32) C(37) 67.08(17) no . . . .
N(4) Ti(2) C(33) C(32) 17.47(18) no . . . .
N(4) Ti(2) C(33) C(34) -99.01(14) no . . . .
N(4) Ti(2) C(33) C(38) 138.89(14) no . . . .
N(4) Ti(2) C(34) C(30) 4.68(16) no . . . .
N(4) Ti(2) C(34) C(33) 121.66(11) no . . . .
N(4) Ti(2) C(34) C(39) -114.78(16) no . . . .
C(30) Ti(2) C(31) C(32) -116.13(17) no . . . .
C(30) Ti(2) C(31) C(36) 121.5(3) no . . . .
C(31) Ti(2) C(30) C(34) 115.01(16) no . . . .
C(31) Ti(2) C(30) C(35) -123.4(3) no . . . .
C(30) Ti(2) C(32) C(31) 37.20(9) no . . . .
C(30) Ti(2) C(32) C(33) -77.47(11) no . . . .
C(30) Ti(2) C(32) C(37) 158.59(19) no . . . .
C(32) Ti(2) C(30) C(31) -37.21(9) no . . . .
C(32) Ti(2) C(30) C(34) 77.80(11) no . . . .
C(32) Ti(2) C(30) C(35) -160.59(19) no . . . .
C(30) Ti(2) C(33) C(32) 79.52(10) no . . . .
C(30) Ti(2) C(33) C(34) -36.95(9) no . . . .
C(30) Ti(2) C(33) C(38) -159.06(18) no . . . .
C(33) Ti(2) C(30) C(31) -78.86(10) no . . . .
C(33) Ti(2) C(30) C(34) 36.15(9) no . . . .
C(33) Ti(2) C(30) C(35) 157.76(18) no . . . .
C(30) Ti(2) C(34) C(33) 116.98(17) no . . . .
C(30) Ti(2) C(34) C(39) -119.5(3) no . . . .
C(34) Ti(2) C(30) C(31) -115.01(16) no . . . .
C(34) Ti(2) C(30) C(35) 121.6(2) no . . . .
C(31) Ti(2) C(32) C(31) 0(612250) no . . . .
C(31) Ti(2) C(32) C(33) -114.67(17) no . . . .
C(31) Ti(2) C(32) C(37) 121.4(3) no . . . .
C(32) Ti(2) C(31) C(30) 116.13(17) no . . . .
C(32) Ti(2) C(31) C(36) -122.4(3) no . . . .
C(31) Ti(2) C(33) C(32) 37.94(9) no . . . .
C(31) Ti(2) C(33) C(34) -78.54(11) no . . . .
C(31) Ti(2) C(33) C(38) 159.36(18) no . . . .
C(33) Ti(2) C(31) C(30) 78.05(10) no . . . .
C(33) Ti(2) C(31) C(32) -38.09(9) no . . . .
C(33) Ti(2) C(31) C(36) -160.50(19) no . . . .
C(31) Ti(2) C(34) C(30) -37.90(9) no . . . .
C(31) Ti(2) C(34) C(33) 79.09(11) no . . . .
C(31) Ti(2) C(34) C(39) -157.35(19) no . . . .
C(34) Ti(2) C(31) C(30) 37.65(9) no . . . .
C(34) Ti(2) C(31) C(32) -78.49(10) no . . . .
C(34) Ti(2) C(31) C(36) 159.10(19) no . . . .
C(32) Ti(2) C(33) C(34) -116.48(17) no . . . .
C(32) Ti(2) C(33) C(38) 121.4(3) no . . . .
C(33) Ti(2) C(32) C(31) 114.67(17) no . . . .
C(33) Ti(2) C(32) C(37) -123.9(3) no . . . .
C(32) Ti(2) C(34) C(30) -79.50(11) no . . . .
C(32) Ti(2) C(34) C(33) 37.48(9) no . . . .
C(32) Ti(2) C(34) C(39) 161.0(2) no . . . .
C(34) Ti(2) C(32) C(31) 78.39(11) no . . . .
C(34) Ti(2) C(32) C(33) -36.28(9) no . . . .
C(34) Ti(2) C(32) C(37) -160.22(19) no . . . .
C(33) Ti(2) C(34) C(30) -116.98(17) no . . . .
C(33) Ti(2) C(34) C(33) -0(904273) no . . . .
C(33) Ti(2) C(34) C(39) 123.6(3) no . . . .
C(34) Ti(2) C(33) C(32) 116.48(17) no . . . .
C(34) Ti(2) C(33) C(34) -0(899792) no . . . .
C(34) Ti(2) C(33) C(38) -122.1(2) no . . . .
C(59) Cl(5) C(59) Cl(5) -77.5(8) no . . 4_655 4_655
C(59) Cl(5) C(59) Cl(6) 19.7(7) no . . 4_655 4_655
C(59) Cl(5) C(59) Cl(5) 82.9(8) no 4_655 . . 4_655
C(59) Cl(5) C(59) Cl(6) -12.3(7) no 4_655 . . .
C(11) N(2) C(12) C(13) 12.8(3) no . . . .
C(12) N(2) C(11) N(1) 171.30(18) no . . . .
C(12) N(2) C(11) N(3) -8.9(3) no . . . .
C(11) N(2) C(14) C(15) 63.2(3) no . . . .
C(11) N(2) C(14) C(19) -119.9(2) no . . . .
C(14) N(2) C(11) N(1) 10.3(4) no . . . .
C(14) N(2) C(11) N(3) -169.92(17) no . . . .
C(12) N(2) C(14) C(15) -96.2(3) no . . . .
C(12) N(2) C(14) C(19) 80.7(3) no . . . .
C(14) N(2) C(12) C(13) 174.65(16) no . . . .
C(11) N(3) C(13) C(12) 7.0(3) no . . . .
C(13) N(3) C(11) N(1) -179.46(19) no . . . .
C(13) N(3) C(11) N(2) 0.7(3) no . . . .
C(11) N(3) C(22) C(23) -70.3(3) no . . . .
C(11) N(3) C(22) C(27) 110.1(3) no . . . .
C(22) N(3) C(11) N(1) -2.2(4) no . . . .
C(22) N(3) C(11) N(2) 178.00(18) no . . . .
C(13) N(3) C(22) C(23) 106.6(3) no . . . .
C(13) N(3) C(22) C(27) -73.0(3) no . . . .
C(22) N(3) C(13) C(12) -170.24(18) no . . . .
C(40) N(5) C(41) C(42) -3.8(3) no . . . .
C(41) N(5) C(40) N(4) 178.04(19) no . . . .
C(41) N(5) C(40) N(6) -0.8(3) no . . . .
C(40) N(5) C(43) C(44) 70.9(3) no . . . .
C(40) N(5) C(43) C(48) -111.0(3) no . . . .
C(43) N(5) C(40) N(4) 7.2(4) no . . . .
C(43) N(5) C(40) N(6) -171.60(18) no . . . .
C(41) N(5) C(43) C(44) -98.9(3) no . . . .
C(41) N(5) C(43) C(48) 79.2(3) no . . . .
C(43) N(5) C(41) C(42) 167.21(18) no . . . .
C(40) N(6) C(42) C(41) -7.6(3) no . . . .
C(42) N(6) C(40) N(4) -173.37(19) no . . . .
C(42) N(6) C(40) N(5) 5.5(3) no . . . .
C(40) N(6) C(51) C(52) -70.4(3) no . . . .
C(40) N(6) C(51) C(56) 111.1(3) no . . . .
C(51) N(6) C(40) N(4) -2.9(4) no . . . .
C(51) N(6) C(40) N(5) 175.94(18) no . . . .
C(42) N(6) C(51) C(52) 99.0(3) no . . . .
C(42) N(6) C(51) C(56) -79.5(3) no . . . .
C(51) N(6) C(42) C(41) -178.12(18) no . . . .
Ti(1) C(1) C(2) C(3) 65.07(13) no . . . .
Ti(1) C(1) C(2) C(7) -117.2(2) no . . . .
Ti(1) C(1) C(5) C(4) -64.70(15) no . . . .
Ti(1) C(1) C(5) C(10) 116.4(3) no . . . .
C(2) C(1) C(5) Ti(1) 65.46(17) no . . . .
C(2) C(1) C(5) C(4) 0.8(3) no . . . .
C(2) C(1) C(5) C(10) -178.1(2) no . . . .
C(5) C(1) C(2) Ti(1) -66.64(17) no . . . .
C(5) C(1) C(2) C(3) -1.6(3) no . . . .
C(5) C(1) C(2) C(7) 176.16(19) no . . . .
C(6) C(1) C(2) Ti(1) 115.7(3) no . . . .
C(6) C(1) C(2) C(3) -179.2(3) no . . . .
C(6) C(1) C(2) C(7) -1.5(4) no . . . .
C(6) C(1) C(5) Ti(1) -116.9(3) no . . . .
C(6) C(1) C(5) C(4) 178.4(3) no . . . .
C(6) C(1) C(5) C(10) -0.4(5) no . . . .
Ti(1) C(2) C(3) C(4) 66.48(12) no . . . .
Ti(1) C(2) C(3) C(8) -115.94(18) no . . . .
C(1) C(2) C(3) Ti(1) -64.68(16) no . . . .
C(1) C(2) C(3) C(4) 1.8(3) no . . . .
C(1) C(2) C(3) C(8) 179.38(18) no . . . .
C(7) C(2) C(3) Ti(1) 117.6(3) no . . . .
C(7) C(2) C(3) C(4) -175.9(2) no . . . .
C(7) C(2) C(3) C(8) 1.7(4) no . . . .
Ti(1) C(3) C(4) C(5) 63.53(12) no . . . .
Ti(1) C(3) C(4) C(9) -121.42(17) no . . . .
C(2) C(3) C(4) Ti(1) -64.86(15) no . . . .
C(2) C(3) C(4) C(5) -1.3(3) no . . . .
C(2) C(3) C(4) C(9) 173.72(17) no . . . .
C(8) C(3) C(4) Ti(1) 117.5(3) no . . . .
C(8) C(3) C(4) C(5) -179.0(2) no . . . .
C(8) C(3) C(4) C(9) -3.9(4) no . . . .
Ti(1) C(4) C(5) Ti(1) 0(979275) no . . . .
Ti(1) C(4) C(5) C(1) 62.81(14) no . . . .
Ti(1) C(4) C(5) C(10) -118.3(2) no . . . .
C(3) C(4) C(5) Ti(1) -62.47(15) no . . . .
C(3) C(4) C(5) C(1) 0.3(3) no . . . .
C(3) C(4) C(5) C(10) 179.25(18) no . . . .
C(9) C(4) C(5) Ti(1) 122.7(3) no . . . .
C(9) C(4) C(5) C(1) -174.5(2) no . . . .
C(9) C(4) C(5) C(10) 4.4(4) no . . . .
N(2) C(12) C(13) N(3) -11.3(3) no . . . .
N(2) C(14) C(15) C(16) -179.62(17) no . . . .
N(2) C(14) C(15) C(20) 2.4(3) no . . . .
N(2) C(14) C(19) C(18) -178.98(17) no . . . .
N(2) C(14) C(19) C(21) -0.6(4) no . . . .
C(15) C(14) C(19) C(18) -2.2(4) no . . . .
C(15) C(14) C(19) C(21) 176.17(19) no . . . .
C(19) C(14) C(15) C(16) 3.6(4) no . . . .
C(19) C(14) C(15) C(20) -174.36(19) no . . . .
C(14) C(15) C(16) C(17) -2.2(4) no . . . .
C(20) C(15) C(16) C(17) 175.9(2) no . . . .
C(15) C(16) C(17) C(18) -0.6(5) no . . . .
C(16) C(17) C(18) C(19) 2.1(5) no . . . .
C(17) C(18) C(19) C(14) -0.7(4) no . . . .
C(17) C(18) C(19) C(21) -179.1(3) no . . . .
N(3) C(22) C(23) C(24) 177.01(18) no . . . .
N(3) C(22) C(23) C(28) -2.7(4) no . . . .
N(3) C(22) C(27) C(26) -179.46(18) no . . . .
N(3) C(22) C(27) C(29) -0.4(4) no . . . .
C(23) C(22) C(27) C(26) 1.0(4) no . . . .
C(23) C(22) C(27) C(29) -180.0(2) no . . . .
C(27) C(22) C(23) C(24) -3.4(4) no . . . .
C(27) C(22) C(23) C(28) 176.8(2) no . . . .
C(22) C(23) C(24) C(25) 3.0(5) no . . . .
C(28) C(23) C(24) C(25) -177.2(3) no . . . .
C(23) C(24) C(25) C(26) -0.2(6) no . . . .
C(24) C(25) C(26) C(27) -2.4(6) no . . . .
C(25) C(26) C(27) C(22) 2.0(5) no . . . .
C(25) C(26) C(27) C(29) -177.1(3) no . . . .
Ti(2) C(30) C(31) C(32) 64.31(13) no . . . .
Ti(2) C(30) C(31) C(36) -119.6(2) no . . . .
Ti(2) C(30) C(34) C(33) -63.16(12) no . . . .
Ti(2) C(30) C(34) C(39) 121.02(18) no . . . .
C(31) C(30) C(34) Ti(2) 65.08(15) no . . . .
C(31) C(30) C(34) C(33) 1.9(3) no . . . .
C(31) C(30) C(34) C(39) -173.91(18) no . . . .
C(34) C(30) C(31) Ti(2) -66.92(15) no . . . .
C(34) C(30) C(31) C(32) -2.6(3) no . . . .
C(34) C(30) C(31) C(36) 173.46(18) no . . . .
C(35) C(30) C(31) Ti(2) 115.5(3) no . . . .
C(35) C(30) C(31) C(32) 179.8(3) no . . . .
C(35) C(30) C(31) C(36) -4.1(4) no . . . .
C(35) C(30) C(34) Ti(2) -117.3(3) no . . . .
C(35) C(30) C(34) C(33) 179.5(2) no . . . .
C(35) C(30) C(34) C(39) 3.7(4) no . . . .
Ti(2) C(31) C(32) Ti(2) 0(665142) no . . . .
Ti(2) C(31) C(32) C(33) 67.03(13) no . . . .
Ti(2) C(31) C(32) C(37) -114.7(2) no . . . .
C(30) C(31) C(32) Ti(2) -64.73(16) no . . . .
C(30) C(31) C(32) C(33) 2.3(3) no . . . .
C(30) C(31) C(32) C(37) -179.47(18) no . . . .
C(36) C(31) C(32) Ti(2) 119.2(3) no . . . .
C(36) C(31) C(32) C(33) -173.7(3) no . . . .
C(36) C(31) C(32) C(37) 4.5(4) no . . . .
Ti(2) C(32) C(33) C(34) 64.64(13) no . . . .
Ti(2) C(32) C(33) C(38) -116.3(2) no . . . .
C(31) C(32) C(33) Ti(2) -65.75(16) no . . . .
C(31) C(32) C(33) C(34) -1.1(3) no . . . .
C(31) C(32) C(33) C(38) 177.96(19) no . . . .
C(37) C(32) C(33) Ti(2) 116.0(3) no . . . .
C(37) C(32) C(33) C(34) -179.3(2) no . . . .
C(37) C(32) C(33) C(38) -0.2(4) no . . . .
Ti(2) C(33) C(34) C(30) 61.93(12) no . . . .
Ti(2) C(33) C(34) C(39) -122.4(2) no . . . .
C(32) C(33) C(34) Ti(2) -62.43(16) no . . . .
C(32) C(33) C(34) C(30) -0.5(3) no . . . .
C(32) C(33) C(34) C(39) 175.20(18) no . . . .
C(38) C(33) C(34) Ti(2) 118.5(3) no . . . .
C(38) C(33) C(34) C(30) -179.6(2) no . . . .
C(38) C(33) C(34) C(39) -3.9(4) no . . . .
N(5) C(41) C(42) N(6) 6.5(3) no . . . .
N(5) C(43) C(44) C(45) -179.10(18) no . . . .
N(5) C(43) C(44) C(49) 1.1(4) no . . . .
N(5) C(43) C(48) C(47) 179.81(19) no . . . .
N(5) C(43) C(48) C(50) -0.7(4) no . . . .
C(44) C(43) C(48) C(47) -2.1(4) no . . . .
C(44) C(43) C(48) C(50) 177.4(2) no . . . .
C(48) C(43) C(44) C(45) 2.9(4) no . . . .
C(48) C(43) C(44) C(49) -176.9(2) no . . . .
C(43) C(44) C(45) C(46) -1.3(4) no . . . .
C(49) C(44) C(45) C(46) 178.4(3) no . . . .
C(44) C(45) C(46) C(47) -0.9(5) no . . . .
C(45) C(46) C(47) C(48) 1.7(6) no . . . .
C(46) C(47) C(48) C(43) -0.2(5) no . . . .
C(46) C(47) C(48) C(50) -179.7(3) no . . . .
N(6) C(51) C(52) C(53) 178.06(18) no . . . .
N(6) C(51) C(52) C(57) -3.5(4) no . . . .
N(6) C(51) C(56) C(55) -177.78(19) no . . . .
N(6) C(51) C(56) C(58) 3.9(4) no . . . .
C(52) C(51) C(56) C(55) 3.8(4) no . . . .
C(52) C(51) C(56) C(58) -174.5(2) no . . . .
C(56) C(51) C(52) C(53) -3.5(4) no . . . .
C(56) C(51) C(52) C(57) 174.9(2) no . . . .
C(51) C(52) C(53) C(54) 0.4(4) no . . . .
C(57) C(52) C(53) C(54) -178.0(3) no . . . .
C(52) C(53) C(54) C(55) 2.3(5) no . . . .
C(53) C(54) C(55) C(56) -2.0(5) no . . . .
C(54) C(55) C(56) C(51) -1.0(4) no . . . .
C(54) C(55) C(56) C(58) 177.4(3) no . . . .
Cl(5) C(59) C(59) Cl(5) 45.5(3) no . . 4_655 4_655
Cl(5) C(59) C(59) Cl(6) -151.8(9) no . . 4_655 4_655
Cl(5) C(59) C(59) Cl(5) -45.5(3) no 4_655 . 4_655 .
Cl(5) C(59) C(59) Cl(6) 162.7(10) no 4_655 . 4_655 4_655
Cl(6) C(59) C(59) Cl(5) -151.8(9) no . . 4_655 4_655
Cl(6) C(59) C(59) Cl(5) 162.7(10) no . . 4_655 .
Cl(6) C(59) C(59) Cl(6) 10.9(8) no . . 4_655 4_655

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
Cl(1) C(9) 3.279(4) no . .
Cl(1) C(23) 3.566(3) no . .
Cl(2) C(6) 3.464(5) no . .
Cl(2) C(10) 3.415(4) no . .
Cl(3) C(37) 3.482(3) no . .
Cl(3) C(38) 3.405(4) no . .
Cl(4) C(39) 3.284(3) no . .
Cl(4) C(44) 3.586(3) no . .
N(1) C(7) 3.104(4) no . .
N(1) C(12) 3.596(3) no . .
N(1) C(13) 3.597(3) no . .
N(1) C(14) 2.960(3) no . .
N(1) C(15) 3.316(3) no . .
N(1) C(20) 3.291(4) no . .
N(1) C(22) 2.914(3) no . .
N(1) C(23) 3.309(3) no . .
N(1) C(28) 3.340(4) no . .
N(2) C(20) 2.904(4) no . .
N(2) C(21) 2.901(4) no . .
N(2) C(22) 3.586(3) no . .
N(3) C(14) 3.586(3) no . .
N(3) C(28) 2.873(4) no . .
N(3) C(29) 2.889(4) no . .
N(4) C(36) 3.152(4) no . .
N(4) C(41) 3.599(4) no . .
N(4) C(42) 3.596(3) no . .
N(4) C(43) 2.926(3) no . .
N(4) C(44) 3.371(3) no . .
N(4) C(49) 3.400(4) no . .
N(4) C(51) 2.929(3) no . .
N(4) C(52) 3.340(4) no . .
N(4) C(57) 3.383(4) no . .
N(5) C(49) 2.857(4) no . .
N(5) C(50) 2.877(4) no . .
N(5) C(51) 3.585(3) no . .
N(6) C(43) 3.579(3) no . .
N(6) C(57) 2.884(4) no . .
N(6) C(58) 2.894(4) no . .
C(6) C(7) 3.185(6) no . .
C(6) C(10) 3.223(6) no . .
C(7) C(8) 3.197(5) no . .
C(7) C(11) 3.447(4) no . .
C(8) C(9) 3.115(6) no . .
C(9) C(10) 3.166(6) no . .
C(11) C(15) 3.137(3) no . .
C(11) C(19) 3.522(3) no . .
C(11) C(20) 3.160(4) no . .
C(11) C(23) 3.175(3) no . .
C(11) C(27) 3.459(3) no . .
C(11) C(28) 3.230(4) no . .
C(12) C(15) 3.409(4) no . .
C(12) C(19) 3.279(4) no . .
C(12) C(21) 3.402(4) no . .
C(13) C(23) 3.513(4) no . .
C(13) C(27) 3.260(4) no . .
C(13) C(29) 3.311(4) no . .
C(14) C(17) 2.752(4) no . .
C(15) C(18) 2.779(4) no . .
C(16) C(19) 2.796(4) no . .
C(22) C(25) 2.751(4) no . .
C(23) C(26) 2.789(5) no . .
C(24) C(27) 2.784(5) no . .
C(35) C(36) 3.191(5) no . .
C(35) C(39) 3.132(5) no . .
C(36) C(37) 3.170(5) no . .
C(36) C(40) 3.527(4) no . .
C(37) C(38) 3.221(5) no . .
C(38) C(39) 3.181(5) no . .
C(40) C(44) 3.184(4) no . .
C(40) C(48) 3.468(4) no . .
C(40) C(49) 3.213(4) no . .
C(40) C(52) 3.186(4) no . .
C(40) C(56) 3.467(4) no . .
C(40) C(57) 3.248(4) no . .
C(41) C(44) 3.452(4) no . .
C(41) C(48) 3.301(4) no . .
C(41) C(50) 3.380(4) no . .
C(42) C(52) 3.471(4) no . .
C(42) C(56) 3.312(4) no . .
C(42) C(58) 3.379(5) no . .
C(43) C(46) 2.753(5) no . .
C(44) C(47) 2.787(5) no . .
C(45) C(48) 2.795(4) no . .
C(51) C(54) 2.759(5) no . .
C(52) C(55) 2.792(4) no . .
C(53) C(56) 2.792(4) no . .
C(15) C(41) 3.492(4) no . 1_554
C(16) C(41) 3.434(4) no . 1_554
C(41) C(15) 3.492(4) no . 1_556
C(41) C(16) 3.434(4) no . 1_556
Ti(1) H(1) 3.3576 no . .
Ti(1) H(4) 3.4719 no . .
Ti(1) H(5) 3.5947 no . .
Ti(1) H(7) 3.3141 no . .
Ti(1) H(12) 3.4724 no . .
Ti(1) H(13) 3.4688 no . .
Ti(1) H(24) 3.4533 no . .
Ti(1) H(34) 3.4550 no . .
Ti(2) H(38) 3.3316 no . .
Ti(2) H(42) 3.4473 no . .
Ti(2) H(44) 3.3313 no . .
Ti(2) H(47) 3.4724 no . .
Ti(2) H(51) 3.4649 no . .
Ti(2) H(60) 3.5530 no . .
Ti(2) H(69) 3.5303 no . .
Cl(1) H(7) 3.2804 no . .
Cl(1) H(12) 2.6447 no . .
Cl(1) H(34) 3.0633 no . .
Cl(2) H(1) 2.8115 no . .
Cl(2) H(13) 3.3088 no . .
Cl(2) H(15) 3.1182 no . .
Cl(2) H(24) 2.8350 no . .
Cl(3) H(44) 3.3597 no . .
Cl(3) H(46) 3.2070 no . .
Cl(3) H(47) 3.2708 no . .
Cl(3) H(48) 3.1259 no . .
Cl(3) H(69) 2.9283 no . .
Cl(4) H(38) 3.2207 no . .
Cl(4) H(51) 2.6381 no . .
Cl(4) H(60) 3.2141 no . .
N(1) H(4) 2.7856 no . .
N(1) H(5) 3.1413 no . .
N(1) H(23) 3.3669 no . .
N(1) H(24) 2.7612 no . .
N(1) H(34) 2.7049 no . .
N(2) H(4) 3.3489 no . .
N(2) H(5) 3.3885 no . .
N(2) H(18) 2.9256 no . .
N(2) H(19) 3.0744 no . .
N(2) H(23) 2.6219 no . .
N(2) H(24) 3.1253 no . .
N(2) H(27) 2.4534 no . .
N(2) H(28) 3.4285 no . .
N(3) H(4) 3.4396 no . .
N(3) H(16) 2.9272 no . .
N(3) H(17) 3.0755 no . .
N(3) H(23) 3.5197 no . .
N(3) H(32) 2.7025 no . .
N(3) H(34) 2.9474 no . .
N(3) H(35) 3.1715 no . .
N(3) H(36) 2.5610 no . .
N(4) H(41) 3.2964 no . .
N(4) H(42) 2.7618 no . .
N(4) H(60) 2.7365 no . .
N(4) H(69) 2.7774 no . .
N(5) H(42) 3.4362 no . .
N(5) H(55) 3.0488 no . .
N(5) H(56) 2.9631 no . .
N(5) H(60) 2.8814 no . .
N(5) H(62) 2.7238 no . .
N(5) H(63) 2.5793 no . .
N(5) H(64) 3.1071 no . .
N(6) H(42) 3.3962 no . .
N(6) H(53) 3.0462 no . .
N(6) H(54) 2.9608 no . .
N(6) H(69) 2.9930 no . .
N(6) H(70) 2.6786 no . .
N(6) H(72) 2.5488 no . .
N(6) H(74) 3.1994 no . .
C(1) H(4) 3.3042 no . .
C(1) H(5) 2.7045 no . .
C(1) H(6) 3.0822 no . .
C(1) H(13) 3.2932 no . .
C(1) H(14) 3.1409 no . .
C(1) H(15) 2.7108 no . .
C(2) H(1) 3.2491 no . .
C(2) H(2) 3.1394 no . .
C(2) H(3) 2.6717 no . .
C(2) H(7) 3.2004 no . .
C(2) H(8) 2.6776 no . .
C(2) H(9) 3.1998 no . .
C(3) H(4) 2.7570 no . .
C(3) H(5) 3.3390 no . .
C(3) H(6) 2.9751 no . .
C(3) H(10) 2.8128 no . .
C(3) H(11) 3.3536 no . .
C(3) H(12) 2.8581 no . .
C(4) H(7) 2.8488 no . .
C(4) H(8) 3.3498 no . .
C(4) H(9) 2.8174 no . .
C(4) H(13) 2.7422 no . .
C(4) H(14) 2.9029 no . .
C(4) H(15) 3.3201 no . .
C(5) H(1) 2.8222 no . .
C(5) H(2) 2.9148 no . .
C(5) H(3) 3.3671 no . .
C(5) H(10) 3.1925 no . .
C(5) H(11) 2.6897 no . .
C(5) H(12) 3.2115 no . .
C(6) H(5) 2.8199 no . .
C(6) H(6) 3.5959 no . .
C(6) H(15) 2.8394 no . .
C(7) H(3) 2.7704 no . .
C(7) H(8) 2.7749 no . .
C(7) H(26) 3.4231 no . .
C(7) H(27) 3.2239 no . .
C(7) H(36) 3.5805 no . .
C(8) H(4) 2.9547 no . .
C(8) H(6) 3.4148 no . .
C(8) H(10) 3.0475 no . .
C(8) H(12) 3.0954 no . .
C(9) H(7) 3.1250 no . .
C(9) H(9) 3.0173 no . .
C(9) H(13) 2.9938 no . .
C(9) H(14) 3.2744 no . .
C(10) H(1) 3.1011 no . .
C(10) H(2) 3.2935 no . .
C(10) H(11) 2.7498 no . .
C(11) H(4) 2.8823 no . .
C(11) H(5) 3.3690 no . .
C(11) H(16) 2.9100 no . .
C(11) H(17) 3.0598 no . .
C(11) H(18) 2.9527 no . .
C(11) H(19) 3.0355 no . .
C(11) H(23) 2.9077 no . .
C(11) H(24) 2.9752 no . .
C(11) H(27) 3.3017 no . .
C(11) H(32) 3.1632 no . .
C(11) H(34) 2.8751 no . .
C(11) H(36) 3.1774 no . .
C(12) H(23) 3.0097 no . .
C(12) H(27) 2.8785 no . .
C(12) H(28) 3.5674 no . .
C(13) H(32) 3.2476 no . .
C(13) H(35) 3.1692 no . .
C(13) H(36) 3.0094 no . .
C(14) H(5) 3.3492 no . .
C(14) H(16) 2.7566 no . .
C(14) H(17) 2.8224 no . .
C(14) H(20) 3.2457 no . .
C(14) H(22) 3.2376 no . .
C(14) H(23) 2.6712 no . .
C(14) H(24) 2.9339 no . .
C(14) H(25) 3.2929 no . .
C(14) H(26) 3.2177 no . .
C(14) H(27) 2.6075 no . .
C(14) H(28) 3.0915 no . .
C(15) H(16) 3.2898 no . .
C(15) H(21) 3.2453 no . .
C(16) H(22) 3.2204 no . .
C(16) H(23) 3.2170 no . .
C(16) H(24) 2.9935 no . .
C(16) H(25) 2.5587 no . .
C(18) H(3) 3.5399 no . .
C(18) H(20) 3.2244 no . .
C(18) H(26) 2.6936 no . .
C(18) H(27) 3.2956 no . .
C(18) H(28) 2.8215 no . .
C(19) H(3) 3.4803 no . .
C(19) H(5) 3.0807 no . .
C(19) H(17) 3.1561 no . .
C(19) H(21) 3.2619 no . .
C(20) H(16) 3.3073 no . .
C(20) H(20) 2.6447 no . .
C(20) H(34) 3.2485 no . .
C(21) H(5) 2.8869 no . .
C(21) H(17) 2.9284 no . .
C(21) H(22) 2.6563 no . .
C(22) H(7) 3.5953 no . .
C(22) H(18) 2.8906 no . .
C(22) H(19) 2.7771 no . .
C(22) H(29) 3.2329 no . .
C(22) H(31) 3.2452 no . .
C(22) H(32) 2.7026 no . .
C(22) H(33) 3.2972 no . .
C(22) H(34) 2.8407 no . .
C(22) H(35) 2.9512 no . .
C(22) H(36) 2.6459 no . .
C(22) H(37) 3.2766 no . .
C(23) H(19) 3.4533 no . .
C(23) H(30) 3.2530 no . .
C(24) H(31) 3.2303 no . .
C(24) H(32) 3.1851 no . .
C(24) H(33) 2.5576 no . .
C(24) H(34) 3.0590 no . .
C(26) H(7) 3.3016 no . .
C(26) H(29) 3.2297 no . .
C(26) H(35) 2.9538 no . .
C(26) H(36) 3.2282 no . .
C(26) H(37) 2.5678 no . .
C(27) H(7) 3.2506 no . .
C(27) H(8) 3.3363 no . .
C(27) H(18) 3.1676 no . .
C(27) H(19) 3.5598 no . .
C(27) H(30) 3.2549 no . .
C(28) H(19) 3.5813 no . .
C(28) H(23) 3.4155 no . .
C(28) H(24) 3.4212 no . .
C(28) H(29) 2.6604 no . .
C(29) H(4) 3.4908 no . .
C(29) H(8) 3.1368 no . .
C(29) H(18) 2.8183 no . .
C(29) H(31) 2.6424 no . .
C(30) H(41) 3.3478 no . .
C(30) H(42) 2.7834 no . .
C(30) H(43) 2.9098 no . .
C(30) H(50) 2.8198 no . .
C(30) H(51) 2.8602 no . .
C(30) H(52) 3.3565 no . .
C(31) H(38) 3.2316 no . .
C(31) H(39) 3.1875 no . .
C(31) H(40) 2.6896 no . .
C(31) H(44) 2.7876 no . .
C(31) H(45) 2.9039 no . .
C(31) H(46) 3.3459 no . .
C(32) H(41) 2.6847 no . .
C(32) H(42) 3.2694 no . .
C(32) H(43) 3.1146 no . .
C(32) H(47) 3.2820 no . .
C(32) H(48) 2.6953 no . .
C(32) H(49) 3.1391 no . .
C(33) H(44) 3.2801 no . .
C(33) H(45) 3.1573 no . .
C(33) H(46) 2.7018 no . .
C(33) H(50) 3.1917 no . .
C(33) H(51) 3.2056 no . .
C(33) H(52) 2.6756 no . .
C(34) H(38) 2.8312 no . .
C(34) H(39) 2.8508 no . .
C(34) H(40) 3.3595 no . .
C(34) H(47) 2.7694 no . .
C(34) H(48) 3.3385 no . .
C(34) H(49) 2.9184 no . .
C(35) H(42) 3.0158 no . .
C(35) H(43) 3.3122 no . .
C(35) H(50) 3.0702 no . .
C(35) H(51) 3.1110 no . .
C(35) H(63) 3.5164 no . .
C(36) H(40) 2.7773 no . .
C(36) H(44) 3.0440 no . .
C(36) H(45) 3.2333 no . .
C(36) H(63) 3.5656 no . .
C(36) H(72) 2.9942 no . .
C(37) H(41) 2.7664 no . .
C(37) H(48) 2.8227 no . .
C(38) H(46) 2.8206 no . .
C(38) H(52) 2.7603 no . .
C(39) H(38) 3.0916 no . .
C(39) H(39) 3.0903 no . .
C(39) H(47) 3.0229 no . .
C(39) H(49) 3.2854 no . .
C(40) H(41) 3.5711 no . .
C(40) H(42) 2.8827 no . .
C(40) H(53) 3.0193 no . .
C(40) H(54) 2.9747 no . .
C(40) H(55) 3.0365 no . .
C(40) H(56) 2.9477 no . .
C(40) H(60) 2.8067 no . .
C(40) H(62) 3.1890 no . .
C(40) H(63) 3.1989 no . .
C(40) H(69) 2.9319 no . .
C(40) H(70) 3.1385 no . .
C(40) H(72) 3.2216 no . .
C(41) H(62) 3.1369 no . .
C(41) H(63) 3.1468 no . .
C(41) H(64) 3.1739 no . .
C(42) H(70) 3.0958 no . .
C(42) H(72) 3.0459 no . .
C(42) H(74) 3.2709 no . .
C(43) H(53) 2.7489 no . .
C(43) H(54) 2.8995 no . .
C(43) H(57) 3.2442 no . .
C(43) H(59) 3.2457 no . .
C(43) H(60) 2.8016 no . .
C(43) H(61) 3.2976 no . .
C(43) H(62) 2.7158 no . .
C(43) H(63) 2.6535 no . .
C(43) H(64) 2.9136 no . .
C(43) H(65) 3.2851 no . .
C(44) H(53) 3.3397 no . .
C(44) H(58) 3.2550 no . .
C(45) H(59) 3.2314 no . .
C(45) H(60) 3.1011 no . .
C(45) H(61) 2.5675 no . .
C(45) H(62) 3.1736 no . .
C(47) H(38) 3.3744 no . .
C(47) H(57) 3.2324 no . .
C(47) H(63) 3.2218 no . .
C(47) H(64) 2.9826 no . .
C(47) H(65) 2.5714 no . .
C(48) H(38) 3.2999 no . .
C(48) H(40) 3.2920 no . .
C(48) H(53) 3.5891 no . .
C(48) H(54) 3.2339 no . .
C(48) H(58) 3.2522 no . .
C(49) H(53) 3.4049 no . .
C(49) H(57) 2.6828 no . .
C(49) H(69) 3.3717 no . .
C(49) H(70) 3.5945 no . .
C(50) H(40) 3.0512 no . .
C(50) H(42) 3.5439 no . .
C(50) H(54) 2.9278 no . .
C(50) H(59) 2.6535 no . .
C(51) H(41) 3.5346 no . .
C(51) H(44) 3.4834 no . .
C(51) H(55) 2.8414 no . .
C(51) H(56) 2.8192 no . .
C(51) H(66) 3.2376 no . .
C(51) H(68) 3.2469 no . .
C(51) H(69) 2.8594 no . .
C(51) H(70) 2.6819 no . .
C(51) H(71) 3.2934 no . .
C(51) H(72) 2.6540 no . .
C(51) H(73) 3.2867 no . .
C(51) H(74) 2.9576 no . .
C(52) H(56) 3.3936 no . .
C(52) H(67) 3.2561 no . .
C(53) H(68) 3.2316 no . .
C(53) H(69) 3.0520 no . .
C(53) H(70) 3.1930 no . .
C(53) H(71) 2.5637 no . .
C(54) H(44) 3.3573 no . .
C(55) H(44) 3.1830 no . .
C(55) H(66) 3.2326 no . .
C(55) H(72) 3.2353 no . .
C(55) H(73) 2.5794 no . .
C(55) H(74) 2.9398 no . .
C(56) H(41) 3.1091 no . .
C(56) H(44) 3.2693 no . .
C(56) H(55) 3.1749 no . .
C(56) H(67) 3.2630 no . .
C(57) H(56) 3.3724 no . .
C(57) H(60) 3.2621 no . .
C(57) H(66) 2.6627 no . .
C(58) H(41) 2.9043 no . .
C(58) H(42) 3.4894 no . .
C(58) H(55) 2.8924 no . .
C(58) H(68) 2.6412 no . .
H(1) H(5) 3.5023 no . .
H(1) H(15) 2.5002 no . .
H(2) H(5) 3.4050 no . .
H(2) H(14) 3.5356 no . .
H(2) H(15) 2.8822 no . .
H(3) H(4) 3.5722 no . .
H(3) H(5) 2.1633 no . .
H(3) H(6) 3.1964 no . .
H(3) H(26) 3.5729 no . .
H(4) H(7) 3.4664 no . .
H(4) H(8) 2.3445 no . .
H(4) H(27) 2.9874 no . .
H(4) H(36) 2.6185 no . .
H(5) H(26) 2.6124 no . .
H(5) H(27) 2.6392 no . .
H(6) H(8) 2.9235 no . .
H(7) H(10) 3.1964 no . .
H(7) H(12) 2.8043 no . .
H(7) H(31) 3.5994 no . .
H(7) H(37) 3.5617 no . .
H(8) H(36) 2.8260 no . .
H(8) H(37) 2.8759 no . .
H(9) H(10) 2.6509 no . .
H(9) H(12) 3.1082 no . .
H(11) H(13) 2.4247 no . .
H(11) H(14) 2.7503 no . .
H(12) H(13) 3.4637 no . .
H(16) H(18) 2.7917 no . .
H(16) H(19) 2.2399 no . .
H(16) H(23) 2.5534 no . .
H(17) H(18) 2.2394 no . .
H(17) H(19) 2.6902 no . .
H(17) H(27) 2.4347 no . .
H(17) H(28) 2.8880 no . .
H(18) H(35) 2.4879 no . .
H(18) H(36) 2.5463 no . .
H(19) H(32) 2.8985 no . .
H(19) H(35) 3.5689 no . .
H(20) H(21) 2.2907 no . .
H(20) H(23) 3.4618 no . .
H(20) H(24) 3.0824 no . .
H(20) H(25) 2.3733 no . .
H(21) H(22) 2.3062 no . .
H(22) H(26) 2.5877 no . .
H(22) H(27) 3.5686 no . .
H(22) H(28) 2.8134 no . .
H(23) H(32) 2.9333 no . .
H(23) H(34) 2.9935 no . .
H(24) H(32) 3.3818 no . .
H(24) H(34) 2.6269 no . .
H(29) H(30) 2.3022 no . .
H(29) H(32) 3.4146 no . .
H(29) H(33) 2.3586 no . .
H(29) H(34) 3.1958 no . .
H(30) H(31) 2.3092 no . .
H(31) H(35) 3.0317 no . .
H(31) H(36) 3.4838 no . .
H(31) H(37) 2.3971 no . .
H(38) H(42) 3.5763 no . .
H(38) H(50) 3.1572 no . .
H(38) H(51) 2.7704 no . .
H(38) H(65) 3.5814 no . .
H(39) H(50) 2.7291 no . .
H(39) H(51) 3.1892 no . .
H(40) H(42) 2.4057 no . .
H(40) H(43) 2.8438 no . .
H(40) H(63) 2.6620 no . .
H(40) H(65) 2.8606 no . .
H(41) H(44) 2.4371 no . .
H(41) H(45) 2.7826 no . .
H(41) H(72) 2.4790 no . .
H(41) H(73) 2.8020 no . .
H(42) H(63) 2.6293 no . .
H(42) H(72) 2.6799 no . .
H(43) H(45) 3.5025 no . .
H(43) H(72) 3.4716 no . .
H(44) H(48) 3.5370 no . .
H(44) H(68) 3.5360 no . .
H(45) H(48) 3.3729 no . .
H(46) H(47) 3.5560 no . .
H(46) H(48) 2.1802 no . .
H(46) H(49) 3.3424 no . .
H(47) H(51) 3.4889 no . .
H(47) H(52) 2.4516 no . .
H(49) H(52) 2.7559 no . .
H(53) H(55) 2.7029 no . .
H(53) H(56) 2.2215 no . .
H(53) H(62) 2.7157 no . .
H(54) H(55) 2.2214 no . .
H(54) H(56) 2.7615 no . .
H(54) H(63) 2.7420 no . .
H(54) H(64) 2.5188 no . .
H(55) H(72) 2.6384 no . .
H(55) H(74) 2.5688 no . .
H(56) H(62) 3.5713 no . .
H(56) H(70) 2.6239 no . .
H(57) H(58) 2.3080 no . .
H(57) H(60) 3.2698 no . .
H(57) H(61) 2.3722 no . .
H(57) H(62) 3.3954 no . .
H(58) H(59) 2.2992 no . .
H(59) H(63) 3.4692 no . .
H(59) H(64) 3.0913 no . .
H(59) H(65) 2.3892 no . .
H(60) H(69) 2.5511 no . .
H(60) H(70) 3.1156 no . .
H(62) H(69) 3.3800 no . .
H(62) H(70) 3.1593 no . .
H(66) H(67) 2.3014 no . .
H(66) H(69) 3.1869 no . .
H(66) H(70) 3.4244 no . .
H(66) H(71) 2.3664 no . .
H(67) H(68) 2.3173 no . .
H(68) H(72) 3.4827 no . .
H(68) H(73) 2.3992 no . .
H(68) H(74) 3.0299 no . .
Cl(1) H(18) 3.2841 no . 1_556
Cl(1) H(35) 2.9537 no . 1_556
Cl(1) H(59) 2.9559 no . 3_546
Cl(1) H(67) 3.0435 no . 4_655
Cl(2) H(17) 2.8137 no . 1_556
Cl(2) H(18) 3.4087 no . 1_556
Cl(2) H(28) 3.5851 no . 1_556
Cl(2) H(61) 3.3320 no . .
Cl(2) H(62) 3.5648 no . .
Cl(3) H(25) 3.2690 no . .
Cl(3) H(54) 3.2577 no . 1_554
Cl(3) H(55) 2.8244 no . 1_554
Cl(3) H(74) 3.5031 no . 1_554
Cl(4) H(20) 2.9621 no . .
Cl(4) H(21) 3.2636 no . .
Cl(4) H(30) 3.5745 no . 3_555
Cl(4) H(31) 2.8179 no . 3_555
Cl(4) H(54) 3.4590 no . 1_554
Cl(4) H(64) 3.0423 no . 1_554
Cl(5) H(16) 3.4173 no . 4_656
Cl(5) H(19) 3.2169 no . 4_656
Cl(5) H(32) 3.3363 no . 4_656
Cl(5) H(56) 3.4736 no . 4_655
Cl(6) H(23) 3.1063 no . 1_556
Cl(6) H(25) 3.4237 no . 1_556
Cl(6) H(32) 3.2527 no . 1_556
Cl(6) H(32) 3.2044 no . 4_656
Cl(6) H(33) 3.4787 no . 4_656
Cl(6) H(66) 3.2546 no . 1_556
Cl(6) H(71) 3.5208 no . 1_556
C(1) H(9) 3.3424 no . 4_555
C(1) H(10) 3.2289 no . 4_555
C(2) H(9) 3.2068 no . 4_555
C(4) H(10) 3.5737 no . 4_555
C(5) H(10) 2.9723 no . 4_555
C(6) H(43) 3.4699 no . 2_456
C(6) H(49) 3.2778 no . 2_455
C(6) H(52) 3.3972 no . 2_455
C(7) H(9) 3.3349 no . 4_555
C(7) H(50) 3.1733 no . 2_455
C(8) H(6) 3.2399 no . 4_555
C(8) H(50) 3.1850 no . 3_545
C(8) H(51) 3.4820 no . 3_545
C(8) H(52) 3.5775 no . 3_545
C(8) H(65) 3.5617 no . 3_546
C(9) H(14) 3.0358 no . 4_555
C(9) H(35) 3.3322 no . 1_556
C(9) H(37) 3.3842 no . 1_556
C(9) H(39) 3.2374 no . 3_546
C(10) H(10) 3.0896 no . 4_555
C(10) H(27) 3.0925 no . 1_556
C(10) H(39) 3.2999 no . 2_456
C(12) H(56) 3.3619 no . 1_554
C(12) H(62) 3.5501 no . 1_554
C(12) H(70) 3.5227 no . 1_554
C(13) H(67) 3.4409 no . 4_654
C(13) H(68) 3.2224 no . 4_654
C(14) H(53) 2.9021 no . 1_554
C(15) H(53) 2.7432 no . 1_554
C(15) H(54) 3.5874 no . 1_554
C(15) H(56) 3.5791 no . 1_554
C(16) H(53) 2.8089 no . 1_554
C(16) H(54) 3.1968 no . 1_554
C(16) H(60) 3.3195 no . .
C(16) H(61) 3.2391 no . .
C(17) H(30) 3.4589 no . 3_555
C(17) H(49) 3.5364 no . 2_455
C(17) H(53) 2.9958 no . 1_554
C(17) H(54) 3.4798 no . 1_554
C(18) H(45) 3.5075 no . 2_455
C(18) H(49) 3.0921 no . 2_455
C(18) H(53) 3.1028 no . 1_554
C(19) H(53) 3.0851 no . 1_554
C(19) H(62) 3.4997 no . 1_554
C(20) H(53) 3.5047 no . 1_554
C(20) H(56) 3.4336 no . 1_554
C(20) H(69) 3.5016 no . .
C(20) H(71) 3.4776 no . .
C(21) H(13) 3.5866 no . 1_554
C(21) H(15) 3.0145 no . 1_554
C(21) H(62) 3.3946 no . 1_554
C(22) H(68) 3.2799 no . 4_654
C(23) H(73) 3.5656 no . 4_654
C(23) H(74) 3.2951 no . 4_654
C(24) H(46) 3.0819 no . 4_655
C(24) H(73) 3.2475 no . 4_654
C(24) H(74) 3.2489 no . 4_654
C(25) H(21) 3.4813 no . 3_545
C(25) H(73) 3.3000 no . 4_654
C(26) H(51) 3.2937 no . 3_545
C(27) H(68) 3.3123 no . 4_654
C(28) H(66) 3.5835 no . 4_655
C(28) H(67) 3.4449 no . 4_655
C(28) H(74) 3.4385 no . 4_654
C(29) H(11) 3.0476 no . 1_554
C(29) H(12) 3.3756 no . 1_554
C(29) H(13) 3.4803 no . 1_554
C(30) H(26) 3.1677 no . 2_555
C(31) H(26) 3.2937 no . 2_555
C(32) H(22) 3.0369 no . 2_555
C(32) H(26) 3.3671 no . 2_555
C(33) H(22) 3.0668 no . 2_555
C(33) H(26) 3.2399 no . 2_555
C(34) H(26) 3.1081 no . 2_555
C(35) H(10) 3.3691 no . 3_556
C(35) H(37) 3.4392 no . 3_555
C(37) H(22) 3.0535 no . 2_555
C(37) H(29) 2.9798 no . 4_655
C(37) H(58) 3.4415 no . 2_556
C(38) H(3) 3.5482 no . 2_555
C(38) H(22) 3.1113 no . 2_555
C(38) H(72) 3.1181 no . 1_554
C(39) H(3) 3.5566 no . 2_555
C(39) H(6) 3.4783 no . 2_555
C(39) H(8) 3.5511 no . 3_555
C(39) H(9) 3.0848 no . 3_555
C(39) H(64) 3.3110 no . 1_554
C(39) H(65) 3.3804 no . 1_554
C(42) H(16) 3.3604 no . 1_556
C(42) H(23) 3.5299 no . 1_556
C(45) H(45) 3.0086 no . 2_456
C(46) H(31) 3.5633 no . 3_555
C(46) H(45) 2.8421 no . 2_456
C(47) H(12) 3.4302 no . 3_556
C(47) H(45) 3.4784 no . 2_456
C(49) H(20) 3.0010 no . .
C(49) H(28) 3.1508 no . 1_556
C(50) H(47) 3.3973 no . 1_556
C(50) H(51) 3.4164 no . 1_556
C(50) H(52) 3.0234 no . 1_556
C(53) H(33) 3.2936 no . 4_655
C(54) H(19) 2.9646 no . 4_656
C(54) H(33) 3.3468 no . 4_655
C(55) H(19) 2.8474 no . 4_656
C(55) H(58) 3.2768 no . 2_556
C(57) H(25) 3.1908 no . .
C(58) H(48) 3.0496 no . 1_556
C(59) H(23) 3.2527 no . 4_656
C(59) H(32) 3.1216 no . 1_556
C(59) H(32) 3.4471 no . 4_656
C(59) H(55) 3.3859 no . 4_655
C(59) H(56) 3.1677 no . 4_655
H(1) H(43) 3.0092 no . 2_456
H(1) H(49) 3.4581 no . 2_455
H(2) H(9) 3.2571 no . 4_555
H(2) H(10) 3.0263 no . 4_555
H(2) H(40) 3.0184 no . 2_456
H(2) H(42) 3.5771 no . 2_456
H(2) H(43) 3.0779 no . 2_456
H(2) H(49) 3.1887 no . 2_455
H(2) H(52) 2.9244 no . 2_455
H(2) H(65) 3.5326 no . 2_456
H(3) C(38) 3.5482 no . 2_455
H(3) C(39) 3.5566 no . 2_455
H(3) H(49) 2.6963 no . 2_455
H(3) H(50) 3.3586 no . 2_455
H(3) H(52) 3.0000 no . 2_455
H(4) H(13) 3.1932 no . 1_554
H(5) H(50) 2.9309 no . 2_455
H(6) C(8) 3.2399 no . 4_555
H(6) C(39) 3.4783 no . 2_455
H(6) H(8) 2.9574 no . 4_555
H(6) H(9) 2.7130 no . 4_555
H(6) H(14) 3.5863 no . 1_554
H(6) H(50) 2.5688 no . 2_455
H(7) H(50) 3.4436 no . 3_545
H(7) H(51) 3.2851 no . 3_545
H(7) H(52) 3.5659 no . 3_545
H(7) H(59) 3.5102 no . 3_546
H(7) H(65) 3.0031 no . 3_546
H(8) C(39) 3.5511 no . 3_545
H(8) H(6) 2.9574 no . 4_555
H(8) H(50) 2.9779 no . 3_545
H(8) H(51) 3.3912 no . 3_545
H(9) C(1) 3.3424 no . 4_555
H(9) C(2) 3.2068 no . 4_555
H(9) C(7) 3.3349 no . 4_555
H(9) C(39) 3.0848 no . 3_545
H(9) H(2) 3.2571 no . 4_555
H(9) H(6) 2.7130 no . 4_555
H(9) H(50) 2.6644 no . 3_545
H(9) H(51) 3.1933 no . 3_545
H(9) H(52) 2.8988 no . 3_545
H(9) H(65) 3.2142 no . 3_546
H(10) C(1) 3.2289 no . 4_555
H(10) C(4) 3.5737 no . 4_555
H(10) C(5) 2.9723 no . 4_555
H(10) C(10) 3.0896 no . 4_555
H(10) C(35) 3.3691 no . 3_546
H(10) H(2) 3.0263 no . 4_555
H(10) H(14) 2.5105 no . 4_555
H(10) H(15) 3.3947 no . 4_555
H(10) H(39) 2.8503 no . 3_546
H(10) H(40) 3.1451 no . 3_546
H(10) H(65) 3.3820 no . 3_546
H(11) C(29) 3.0476 no . 1_556
H(11) H(14) 2.7282 no . 4_555
H(11) H(35) 2.9443 no . 1_556
H(11) H(36) 2.9373 no . 1_556
H(11) H(37) 2.7437 no . 1_556
H(11) H(39) 3.0062 no . 3_546
H(12) C(29) 3.3756 no . 1_556
H(12) C(47) 3.4302 no . 3_546
H(12) H(35) 2.8540 no . 1_556
H(12) H(37) 3.1593 no . 1_556
H(12) H(38) 3.4334 no . 3_546
H(12) H(39) 3.3329 no . 3_546
H(12) H(40) 3.4874 no . 3_546
H(12) H(59) 2.7293 no . 3_546
H(12) H(65) 3.0666 no . 3_546
H(13) C(21) 3.5866 no . 1_556
H(13) C(29) 3.4803 no . 1_556
H(13) H(4) 3.1932 no . 1_556
H(13) H(18) 3.4189 no . 1_556
H(13) H(27) 2.7779 no . 1_556
H(13) H(35) 3.4663 no . 1_556
H(13) H(36) 2.7605 no . 1_556
H(14) C(9) 3.0358 no . 4_555
H(14) H(6) 3.5863 no . 1_556
H(14) H(10) 2.5105 no . 4_555
H(14) H(11) 2.7282 no . 4_555
H(14) H(14) 3.5885 no . 4_555
H(14) H(27) 3.5523 no . 1_556
H(14) H(39) 2.7215 no . 2_456
H(15) C(21) 3.0145 no . 1_556
H(15) H(10) 3.3947 no . 4_555
H(15) H(26) 2.9752 no . 1_556
H(15) H(27) 2.5742 no . 1_556
H(15) H(28) 2.9978 no . 1_556
H(15) H(39) 2.9982 no . 2_456
H(16) Cl(5) 3.4173 no . 4_654
H(16) C(42) 3.3604 no . 1_554
H(16) H(53) 3.2421 no . 1_554
H(16) H(56) 2.4446 no . 1_554
H(16) H(62) 3.4369 no . 1_554
H(16) H(70) 2.8741 no . 1_554
H(17) Cl(2) 2.8137 no . 1_554
H(17) H(62) 2.8741 no . 1_554
H(17) H(70) 3.3411 no . 1_554
H(18) Cl(1) 3.2841 no . 1_554
H(18) Cl(2) 3.4087 no . 1_554
H(18) H(13) 3.4189 no . 1_554
H(18) H(67) 3.1138 no . 4_654
H(18) H(68) 3.1378 no . 4_654
H(19) Cl(5) 3.2169 no . 4_654
H(19) C(54) 2.9646 no . 4_654
H(19) C(55) 2.8474 no . 4_654
H(19) H(67) 2.8678 no . 4_654
H(19) H(68) 2.6310 no . 4_654
H(20) Cl(4) 2.9621 no . .
H(20) C(49) 3.0010 no . .
H(20) H(53) 3.3003 no . 1_554
H(20) H(54) 3.2553 no . 1_554
H(20) H(60) 2.4588 no . .
H(20) H(61) 2.6871 no . .
H(20) H(69) 3.4439 no . .
H(21) Cl(4) 3.2636 no . .
H(21) C(25) 3.4813 no . 3_555
H(21) H(30) 2.6337 no . 3_555
H(21) H(49) 3.4713 no . 2_455
H(21) H(53) 3.5721 no . 1_554
H(21) H(57) 3.5228 no . .
H(21) H(61) 3.5514 no . .
H(22) C(32) 3.0369 no . 2_455
H(22) C(33) 3.0668 no . 2_455
H(22) C(37) 3.0535 no . 2_455
H(22) C(38) 3.1113 no . 2_455
H(22) H(45) 2.6323 no . 2_455
H(22) H(46) 3.0679 no . 2_455
H(22) H(48) 3.1304 no . 2_455
H(22) H(49) 2.6933 no . 2_455
H(23) Cl(6) 3.1063 no . 1_554
H(23) C(42) 3.5299 no . 1_554
H(23) C(59) 3.2527 no . 4_654
H(23) H(53) 3.4637 no . 1_554
H(23) H(55) 3.5382 no . 1_554
H(23) H(56) 2.8697 no . 1_554
H(24) H(69) 3.5343 no . .
H(24) H(71) 3.2734 no . .
H(25) Cl(3) 3.2690 no . .
H(25) Cl(6) 3.4237 no . 1_554
H(25) C(57) 3.1908 no . .
H(25) H(53) 3.5650 no . 1_554
H(25) H(55) 3.4229 no . 1_554
H(25) H(56) 3.4475 no . 1_554
H(25) H(60) 3.5771 no . .
H(25) H(69) 2.6623 no . .
H(25) H(71) 2.8533 no . .
H(26) C(30) 3.1677 no . 2_455
H(26) C(31) 3.2937 no . 2_455
H(26) C(32) 3.3671 no . 2_455
H(26) C(33) 3.2399 no . 2_455
H(26) C(34) 3.1081 no . 2_455
H(26) H(15) 2.9752 no . 1_554
H(26) H(39) 3.5462 no . 2_455
H(26) H(50) 3.3640 no . 2_455
H(27) C(10) 3.0925 no . 1_554
H(27) H(13) 2.7779 no . 1_554
H(27) H(14) 3.5523 no . 1_554
H(27) H(15) 2.5742 no . 1_554
H(28) Cl(2) 3.5851 no . 1_554
H(28) C(49) 3.1508 no . 1_554
H(28) H(15) 2.9978 no . 1_554
H(28) H(43) 3.4394 no . 2_455
H(28) H(61) 2.8980 no . 1_554
H(28) H(62) 2.6604 no . 1_554
H(29) C(37) 2.9798 no . 4_655
H(29) H(44) 3.1420 no . 4_655
H(29) H(45) 3.1596 no . 4_655
H(29) H(46) 2.2352 no . 4_655
H(29) H(48) 3.4840 no . 4_655
H(29) H(59) 3.5090 no . 3_546
H(29) H(73) 3.5134 no . 4_654
H(29) H(74) 3.2602 no . 4_654
H(30) Cl(4) 3.5745 no . 3_545
H(30) C(17) 3.4589 no . 3_545
H(30) H(21) 2.6337 no . 3_545
H(30) H(46) 3.3939 no . 4_655
H(30) H(59) 3.4683 no . 3_546
H(30) H(64) 3.1614 no . 3_546
H(30) H(73) 3.5933 no . 4_654
H(31) Cl(4) 2.8179 no . 3_545
H(31) C(46) 3.5633 no . 3_545
H(31) H(38) 3.2435 no . 3_545
H(31) H(51) 2.6623 no . 3_545
H(31) H(58) 3.4408 no . 3_545
H(32) Cl(5) 3.3363 no . 4_654
H(32) Cl(6) 3.2527 no . 1_554
H(32) Cl(6) 3.2044 no . 4_654
H(32) C(59) 3.1216 no . 1_554
H(32) C(59) 3.4471 no . 4_654
H(32) H(74) 3.2826 no . 4_654
H(33) Cl(6) 3.4787 no . 4_654
H(33) C(53) 3.2936 no . 4_655
H(33) C(54) 3.3468 no . 4_655
H(33) H(66) 2.8745 no . 4_655
H(33) H(67) 2.9606 no . 4_655
H(33) H(74) 3.1894 no . 4_654
H(34) H(66) 3.5307 no . 4_655
H(34) H(67) 3.0449 no . 4_655
H(35) Cl(1) 2.9537 no . 1_554
H(35) C(9) 3.3322 no . 1_554
H(35) H(11) 2.9443 no . 1_554
H(35) H(12) 2.8540 no . 1_554
H(35) H(13) 3.4663 no . 1_554
H(35) H(58) 3.1913 no . 3_545
H(35) H(59) 3.4046 no . 3_545
H(35) H(68) 3.2362 no . 4_654
H(36) H(11) 2.9373 no . 1_554
H(36) H(13) 2.7605 no . 1_554
H(37) C(9) 3.3842 no . 1_554
H(37) C(35) 3.4392 no . 3_545
H(37) H(11) 2.7437 no . 1_554
H(37) H(12) 3.1593 no . 1_554
H(37) H(38) 2.8378 no . 3_545
H(37) H(39) 3.1453 no . 3_545
H(37) H(50) 3.4358 no . 3_545
H(37) H(51) 3.1611 no . 3_545
H(38) H(12) 3.4334 no . 3_556
H(38) H(31) 3.2435 no . 3_555
H(38) H(37) 2.8378 no . 3_555
H(39) C(9) 3.2374 no . 3_556
H(39) C(10) 3.2999 no . 2_556
H(39) H(10) 2.8503 no . 3_556
H(39) H(11) 3.0062 no . 3_556
H(39) H(12) 3.3329 no . 3_556
H(39) H(14) 2.7215 no . 2_556
H(39) H(15) 2.9982 no . 2_556
H(39) H(26) 3.5462 no . 2_555
H(39) H(37) 3.1453 no . 3_555
H(40) H(2) 3.0184 no . 2_556
H(40) H(10) 3.1451 no . 3_556
H(40) H(12) 3.4874 no . 3_556
H(41) H(57) 3.1092 no . 2_556
H(42) H(2) 3.5771 no . 2_556
H(42) H(47) 3.2034 no . 1_556
H(43) C(6) 3.4699 no . 2_556
H(43) H(1) 3.0092 no . 2_556
H(43) H(2) 3.0779 no . 2_556
H(43) H(28) 3.4394 no . 2_555
H(43) H(49) 3.5865 no . 1_556
H(43) H(57) 3.3010 no . 2_556
H(44) H(29) 3.1420 no . 4_655
H(44) H(58) 3.1861 no . 2_556
H(45) C(18) 3.5075 no . 2_555
H(45) C(45) 3.0086 no . 2_556
H(45) C(46) 2.8421 no . 2_556
H(45) C(47) 3.4784 no . 2_556
H(45) H(22) 2.6323 no . 2_555
H(45) H(29) 3.1596 no . 4_655
H(45) H(57) 3.1110 no . 2_556
H(45) H(58) 2.8487 no . 2_556
H(46) C(24) 3.0819 no . 4_655
H(46) H(22) 3.0679 no . 2_555
H(46) H(29) 2.2352 no . 4_655
H(46) H(30) 3.3939 no . 4_655
H(47) C(50) 3.3973 no . 1_554
H(47) H(42) 3.2034 no . 1_554
H(47) H(54) 3.4055 no . 1_554
H(47) H(63) 2.7244 no . 1_554
H(47) H(64) 3.3003 no . 1_554
H(47) H(72) 2.8123 no . 1_554
H(48) C(58) 3.0496 no . 1_554
H(48) H(22) 3.1304 no . 2_555
H(48) H(29) 3.4840 no . 4_655
H(48) H(72) 2.6310 no . 1_554
H(48) H(73) 3.0389 no . 1_554
H(48) H(74) 2.9745 no . 1_554
H(49) C(6) 3.2778 no . 2_555
H(49) C(17) 3.5364 no . 2_555
H(49) C(18) 3.0921 no . 2_555
H(49) H(1) 3.4581 no . 2_555
H(49) H(2) 3.1887 no . 2_555
H(49) H(3) 2.6963 no . 2_555
H(49) H(21) 3.4713 no . 2_555
H(49) H(22) 2.6933 no . 2_555
H(49) H(43) 3.5865 no . 1_554
H(49) H(72) 3.4874 no . 1_554
H(50) C(7) 3.1733 no . 2_555
H(50) C(8) 3.1850 no . 3_555
H(50) H(3) 3.3586 no . 2_555
H(50) H(5) 2.9309 no . 2_555
H(50) H(6) 2.5688 no . 2_555
H(50) H(7) 3.4436 no . 3_555
H(50) H(8) 2.9779 no . 3_555
H(50) H(9) 2.6644 no . 3_555
H(50) H(26) 3.3640 no . 2_555
H(50) H(37) 3.4358 no . 3_555
H(51) C(8) 3.4820 no . 3_555
H(51) C(26) 3.2937 no . 3_555
H(51) C(50) 3.4164 no . 1_554
H(51) H(7) 3.2851 no . 3_555
H(51) H(8) 3.3912 no . 3_555
H(51) H(9) 3.1933 no . 3_555
H(51) H(31) 2.6623 no . 3_555
H(51) H(37) 3.1611 no . 3_555
H(51) H(64) 2.8849 no . 1_554
H(51) H(65) 3.1738 no . 1_554
H(52) C(6) 3.3972 no . 2_555
H(52) C(8) 3.5775 no . 3_555
H(52) C(50) 3.0234 no . 1_554
H(52) H(2) 2.9244 no . 2_555
H(52) H(3) 3.0000 no . 2_555
H(52) H(7) 3.5659 no . 3_555
H(52) H(9) 2.8988 no . 3_555
H(52) H(63) 2.9515 no . 1_554
H(52) H(64) 2.8812 no . 1_554
H(52) H(65) 2.7241 no . 1_554
H(53) C(14) 2.9021 no . 1_556
H(53) C(15) 2.7432 no . 1_556
H(53) C(16) 2.8089 no . 1_556
H(53) C(17) 2.9958 no . 1_556
H(53) C(18) 3.1028 no . 1_556
H(53) C(19) 3.0851 no . 1_556
H(53) C(20) 3.5047 no . 1_556
H(53) H(16) 3.2421 no . 1_556
H(53) H(20) 3.3003 no . 1_556
H(53) H(21) 3.5721 no . 1_556
H(53) H(23) 3.4637 no . 1_556
H(53) H(25) 3.5650 no . 1_556
H(54) Cl(3) 3.2577 no . 1_556
H(54) Cl(4) 3.4590 no . 1_556
H(54) C(15) 3.5874 no . 1_556
H(54) C(16) 3.1968 no . 1_556
H(54) C(17) 3.4798 no . 1_556
H(54) H(20) 3.2553 no . 1_556
H(54) H(47) 3.4055 no . 1_556
H(55) Cl(3) 2.8244 no . 1_556
H(55) C(59) 3.3859 no . 4_655
H(55) H(23) 3.5382 no . 1_556
H(55) H(25) 3.4229 no . 1_556
H(56) Cl(5) 3.4736 no . 4_655
H(56) C(12) 3.3619 no . 1_556
H(56) C(15) 3.5791 no . 1_556
H(56) C(20) 3.4336 no . 1_556
H(56) C(59) 3.1677 no . 4_655
H(56) H(16) 2.4446 no . 1_556
H(56) H(23) 2.8697 no . 1_556
H(56) H(25) 3.4475 no . 1_556
H(57) H(21) 3.5228 no . .
H(57) H(41) 3.1092 no . 2_456
H(57) H(43) 3.3010 no . 2_456
H(57) H(45) 3.1110 no . 2_456
H(57) H(73) 3.4684 no . 2_456
H(58) C(37) 3.4415 no . 2_456
H(58) C(55) 3.2768 no . 2_456
H(58) H(31) 3.4408 no . 3_555
H(58) H(35) 3.1913 no . 3_555
H(58) H(44) 3.1861 no . 2_456
H(58) H(45) 2.8487 no . 2_456
H(58) H(68) 2.7010 no . 2_456
H(58) H(73) 3.4108 no . 2_456
H(59) Cl(1) 2.9559 no . 3_556
H(59) H(7) 3.5102 no . 3_556
H(59) H(12) 2.7293 no . 3_556
H(59) H(29) 3.5090 no . 3_556
H(59) H(30) 3.4683 no . 3_556
H(59) H(35) 3.4046 no . 3_555
H(60) C(16) 3.3195 no . .
H(60) H(20) 2.4588 no . .
H(60) H(25) 3.5771 no . .
H(61) Cl(2) 3.3320 no . .
H(61) C(16) 3.2391 no . .
H(61) H(20) 2.6871 no . .
H(61) H(21) 3.5514 no . .
H(61) H(28) 2.8980 no . 1_556
H(62) Cl(2) 3.5648 no . .
H(62) C(12) 3.5501 no . 1_556
H(62) C(19) 3.4997 no . 1_556
H(62) C(21) 3.3946 no . 1_556
H(62) H(16) 3.4369 no . 1_556
H(62) H(17) 2.8741 no . 1_556
H(62) H(28) 2.6604 no . 1_556
H(63) H(47) 2.7244 no . 1_556
H(63) H(52) 2.9515 no . 1_556
H(64) Cl(4) 3.0423 no . 1_556
H(64) C(39) 3.3110 no . 1_556
H(64) H(30) 3.1614 no . 3_556
H(64) H(47) 3.3003 no . 1_556
H(64) H(51) 2.8849 no . 1_556
H(64) H(52) 2.8812 no . 1_556
H(65) C(8) 3.5617 no . 3_556
H(65) C(39) 3.3804 no . 1_556
H(65) H(2) 3.5326 no . 2_556
H(65) H(7) 3.0031 no . 3_556
H(65) H(9) 3.2142 no . 3_556
H(65) H(10) 3.3820 no . 3_556
H(65) H(12) 3.0666 no . 3_556
H(65) H(51) 3.1738 no . 1_556
H(65) H(52) 2.7241 no . 1_556
H(66) Cl(6) 3.2546 no . 1_554
H(66) C(28) 3.5835 no . 4_655
H(66) H(33) 2.8745 no . 4_655
H(66) H(34) 3.5307 no . 4_655
H(66) H(71) 3.2884 no . 4_655
H(67) Cl(1) 3.0435 no . 4_655
H(67) C(13) 3.4409 no . 4_656
H(67) C(28) 3.4449 no . 4_655
H(67) H(18) 3.1138 no . 4_656
H(67) H(19) 2.8678 no . 4_656
H(67) H(33) 2.9606 no . 4_655
H(67) H(34) 3.0449 no . 4_655
H(68) C(13) 3.2224 no . 4_656
H(68) C(22) 3.2799 no . 4_656
H(68) C(27) 3.3123 no . 4_656
H(68) H(18) 3.1378 no . 4_656
H(68) H(19) 2.6310 no . 4_656
H(68) H(35) 3.2362 no . 4_656
H(68) H(58) 2.7010 no . 2_556
H(69) C(20) 3.5016 no . .
H(69) H(20) 3.4439 no . .
H(69) H(24) 3.5343 no . .
H(69) H(25) 2.6623 no . .
H(70) C(12) 3.5227 no . 1_556
H(70) H(16) 2.8741 no . 1_556
H(70) H(17) 3.3411 no . 1_556
H(71) Cl(6) 3.5208 no . 1_554
H(71) C(20) 3.4776 no . .
H(71) H(24) 3.2734 no . .
H(71) H(25) 2.8533 no . .
H(71) H(66) 3.2884 no . 4_655
H(72) C(38) 3.1181 no . 1_556
H(72) H(47) 2.8123 no . 1_556
H(72) H(48) 2.6310 no . 1_556
H(72) H(49) 3.4874 no . 1_556
H(73) C(23) 3.5656 no . 4_656
H(73) C(24) 3.2475 no . 4_656
H(73) C(25) 3.3000 no . 4_656
H(73) H(29) 3.5134 no . 4_656
H(73) H(30) 3.5933 no . 4_656
H(73) H(48) 3.0389 no . 1_556
H(73) H(57) 3.4684 no . 2_556
H(73) H(58) 3.4108 no . 2_556
H(74) Cl(3) 3.5031 no . 1_556
H(74) C(23) 3.2951 no . 4_656
H(74) C(24) 3.2489 no . 4_656
H(74) C(28) 3.4385 no . 4_656
H(74) H(29) 3.2602 no . 4_656
H(74) H(32) 3.2826 no . 4_656
H(74) H(33) 3.1894 no . 4_656
H(74) H(48) 2.9745 no . 1_556

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_CpsiPr2Ph2NTiCl2
_database_code_depnum_ccdc_archive 'CCDC 1403204'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C39 H53 Cl6 N3 Ti'
_chemical_formula_moiety         'C37 H53 Cl2 N3 Ti, 2(C Cl2)'
_chemical_formula_weight         824.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1642(2)
_cell_length_b                   11.2931(2)
_cell_length_c                   19.4433(4)
_cell_angle_alpha                94.0438(7)
_cell_angle_beta                 100.1681(7)
_cell_angle_gamma                115.2973(7)
_cell_volume                     2151.93(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32699
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864.00
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.942

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            37405
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             9868
_reflns_number_gt                8961
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1224
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9868
_refine_ls_number_parameters     511
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0683P)²+0.9296P] 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          0.001
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.490
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.2776 0.4457
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.03096(3) 0.27300(2) 0.318854(14) 0.01686(8) Uani 1.0 2 d . . .
Cl1 Cl -0.12110(4) 0.11819(4) 0.22218(2) 0.02860(10) Uani 1.0 2 d . . .
Cl2 Cl 0.17613(4) 0.18046(4) 0.34967(2) 0.03017(11) Uani 1.0 2 d . . .
Cl3A Cl 0.0926(3) 0.8390(3) 0.16291(15) 0.0517(6) Uani 0.679(8) 2 d P A 1
Cl3B Cl 0.0688(9) 0.8371(6) 0.1454(5) 0.079(2) Uani 0.321(8) 2 d P A 2
Cl4A Cl -0.10028(18) 0.7557(2) 0.24650(8) 0.0682(7) Uani 0.679(8) 2 d P A 1
Cl4B Cl -0.1546(17) 0.7636(6) 0.2175(11) 0.239(7) Uani 0.321(8) 2 d P A 2
Cl5A Cl 0.4399(4) 0.9907(4) 0.11942(18) 0.0462(5) Uani 0.488(8) 2 d P B 1
Cl5B Cl 0.4633(5) 0.9671(5) 0.1091(3) 0.0859(13) Uani 0.512(8) 2 d P B 2
Cl6A Cl 0.5301(3) 0.8098(3) 0.0587(3) 0.0815(11) Uani 0.488(8) 2 d P B 1
Cl6B Cl 0.5847(5) 0.7895(3) 0.0986(3) 0.1072(18) Uani 0.512(8) 2 d P B 2
N1 N 0.12645(12) 0.41223(12) 0.27894(6) 0.0175(3) Uani 1.0 2 d . . .
N2 N 0.15236(13) 0.49858(12) 0.17223(6) 0.0197(3) Uani 1.0 2 d . . .
N3 N 0.29512(13) 0.62717(12) 0.27140(6) 0.0182(3) Uani 1.0 2 d . . .
C1 C -0.06241(16) 0.38964(15) 0.37590(8) 0.0216(3) Uani 1.0 2 d . . .
C2 C 0.04250(16) 0.38511(15) 0.42737(8) 0.0218(3) Uani 1.0 2 d . . .
C3 C -0.00075(16) 0.25089(16) 0.43854(8) 0.0235(3) Uani 1.0 2 d . . .
C4 C -0.12995(16) 0.17257(16) 0.39301(9) 0.0244(4) Uani 1.0 2 d . . .
C5 C -0.16915(16) 0.25850(16) 0.35487(9) 0.0232(3) Uani 1.0 2 d . . .
C6 C -0.06261(19) 0.51295(17) 0.35123(10) 0.0291(4) Uani 1.0 2 d . . .
C7 C 0.17160(18) 0.50205(17) 0.46697(9) 0.0290(4) Uani 1.0 2 d . . .
C8 C 0.07447(19) 0.20256(19) 0.49239(10) 0.0314(4) Uani 1.0 2 d . . .
C9 C -0.2136(2) 0.02520(18) 0.38562(11) 0.0351(4) Uani 1.0 2 d . . .
C10 C -0.30626(17) 0.21667(19) 0.30711(10) 0.0323(4) Uani 1.0 2 d . . .
C11 C 0.18714(14) 0.50638(14) 0.24400(7) 0.0159(3) Uani 1.0 2 d . . .
C12 C 0.24921(16) 0.61319(15) 0.14768(8) 0.0224(3) Uani 1.0 2 d . . .
C13 C 0.33093(17) 0.71089(15) 0.21648(8) 0.0242(4) Uani 1.0 2 d . . .
C14 C 0.06497(16) 0.37804(15) 0.12326(8) 0.0206(3) Uani 1.0 2 d . . .
C15 C -0.06810(16) 0.35554(16) 0.09348(8) 0.0231(3) Uani 1.0 2 d . . .
C16 C -0.14960(18) 0.24160(17) 0.04283(9) 0.0288(4) Uani 1.0 2 d . . .
C17 C -0.1005(2) 0.15385(18) 0.02343(10) 0.0342(4) Uani 1.0 2 d . . .
C18 C 0.0314(2) 0.17839(18) 0.05324(10) 0.0332(4) Uani 1.0 2 d . . .
C19 C 0.11800(17) 0.29174(16) 0.10344(8) 0.0253(4) Uani 1.0 2 d . . .
C20 C -0.12471(17) 0.44965(17) 0.11435(8) 0.0248(4) Uani 1.0 2 d . . .
C21 C -0.2516(3) 0.3776(3) 0.14279(13) 0.0446(5) Uani 1.0 2 d . . .
C22 C -0.1558(3) 0.5159(3) 0.05261(11) 0.0433(5) Uani 1.0 2 d . . .
C23 C 0.26395(18) 0.31777(18) 0.13307(9) 0.0284(4) Uani 1.0 2 d . . .
C24 C 0.2709(3) 0.2056(2) 0.17061(11) 0.0390(5) Uani 1.0 2 d . . .
C25 C 0.3447(2) 0.3407(3) 0.07513(11) 0.0410(5) Uani 1.0 2 d . . .
C26 C 0.37152(14) 0.67071(14) 0.34342(8) 0.0183(3) Uani 1.0 2 d . . .
C27 C 0.36586(15) 0.77414(14) 0.38508(8) 0.0203(3) Uani 1.0 2 d . . .
C28 C 0.44638(17) 0.81776(16) 0.45429(8) 0.0261(4) Uani 1.0 2 d . . .
C29 C 0.52816(18) 0.76080(17) 0.48104(9) 0.0293(4) Uani 1.0 2 d . . .
C30 C 0.53190(17) 0.65831(17) 0.43914(9) 0.0275(4) Uani 1.0 2 d . . .
C31 C 0.45557(15) 0.61179(15) 0.36974(8) 0.0214(3) Uani 1.0 2 d . . .
C32 C 0.27922(16) 0.84204(15) 0.35777(8) 0.0215(3) Uani 1.0 2 d . . .
C33 C 0.20358(19) 0.86568(17) 0.41183(10) 0.0301(4) Uani 1.0 2 d . . .
C34 C 0.36889(18) 0.97575(15) 0.33756(9) 0.0266(4) Uani 1.0 2 d . . .
C35 C 0.46799(16) 0.50545(17) 0.32328(9) 0.0254(4) Uani 1.0 2 d . . .
C36 C 0.5164(2) 0.4187(2) 0.36537(11) 0.0389(5) Uani 1.0 2 d . . .
C37 C 0.5642(3) 0.5687(3) 0.27496(12) 0.0440(5) Uani 1.0 2 d . . .
C38A C -0.0098(7) 0.8831(6) 0.2040(3) 0.0422(12) Uani 0.679(8) 2 d P A 1
C38B C -0.014(3) 0.902(3) 0.1956(16) 0.138(12) Uani 0.321(8) 2 d P A 2
C39A C 0.5757(9) 0.9634(10) 0.1035(7) 0.072(4) Uani 0.488(8) 2 d P B 1
C39B C 0.5946(11) 0.9439(15) 0.0813(5) 0.099(5) Uani 0.512(8) 2 d P B 2
H1 H 0.0282 0.5713 0.3449 0.0349 Uiso 1.0 2 calc R . .
H2 H -0.0869 0.5595 0.3866 0.0349 Uiso 1.0 2 calc R . .
H3 H -0.1292 0.4883 0.3061 0.0349 Uiso 1.0 2 calc R . .
H4 H 0.1574 0.5353 0.5112 0.0347 Uiso 1.0 2 calc R . .
H5 H 0.1974 0.5724 0.4378 0.0347 Uiso 1.0 2 calc R . .
H6 H 0.2444 0.4748 0.4777 0.0347 Uiso 1.0 2 calc R . .
H7 H 0.0544 0.1110 0.4748 0.0376 Uiso 1.0 2 calc R . .
H8 H 0.0455 0.2056 0.5370 0.0376 Uiso 1.0 2 calc R . .
H9 H 0.1726 0.2595 0.5005 0.0376 Uiso 1.0 2 calc R . .
H10 H -0.2925 0.0068 0.4063 0.0421 Uiso 1.0 2 calc R . .
H11 H -0.1581 -0.0133 0.4104 0.0421 Uiso 1.0 2 calc R . .
H12 H -0.2449 -0.0141 0.3353 0.0421 Uiso 1.0 2 calc R . .
H13 H -0.3745 0.1981 0.3356 0.0387 Uiso 1.0 2 calc R . .
H14 H -0.3300 0.1365 0.2738 0.0387 Uiso 1.0 2 calc R . .
H15 H -0.3039 0.2881 0.2807 0.0387 Uiso 1.0 2 calc R . .
H16 H 0.2015 0.6507 0.1149 0.0268 Uiso 1.0 2 calc R . .
H17 H 0.3086 0.5889 0.1236 0.0268 Uiso 1.0 2 calc R . .
H18 H 0.4299 0.7499 0.2187 0.0290 Uiso 1.0 2 calc R . .
H19 H 0.3037 0.7833 0.2213 0.0290 Uiso 1.0 2 calc R . .
H20 H -0.2401 0.2243 0.0215 0.0346 Uiso 1.0 2 calc R . .
H21 H -0.1577 0.0763 -0.0106 0.0411 Uiso 1.0 2 calc R . .
H22 H 0.0639 0.1173 0.0394 0.0398 Uiso 1.0 2 calc R . .
H23 H -0.0540 0.5208 0.1532 0.0298 Uiso 1.0 2 calc R . .
H24 H -0.2786 0.4423 0.1624 0.0536 Uiso 1.0 2 calc R . .
H25 H -0.2319 0.3300 0.1800 0.0536 Uiso 1.0 2 calc R . .
H26 H -0.3258 0.3141 0.1042 0.0536 Uiso 1.0 2 calc R . .
H27 H -0.1895 0.5780 0.0682 0.0519 Uiso 1.0 2 calc R . .
H28 H -0.2252 0.4481 0.0139 0.0519 Uiso 1.0 2 calc R . .
H29 H -0.0727 0.5644 0.0361 0.0519 Uiso 1.0 2 calc R . .
H30 H 0.3080 0.4008 0.1689 0.0340 Uiso 1.0 2 calc R . .
H31 H 0.2293 0.1229 0.1365 0.0467 Uiso 1.0 2 calc R . .
H32 H 0.2215 0.1941 0.2086 0.0467 Uiso 1.0 2 calc R . .
H33 H 0.3662 0.2278 0.1909 0.0467 Uiso 1.0 2 calc R . .
H34 H 0.4394 0.3618 0.0962 0.0491 Uiso 1.0 2 calc R . .
H35 H 0.3420 0.4148 0.0527 0.0491 Uiso 1.0 2 calc R . .
H36 H 0.3044 0.2602 0.0395 0.0491 Uiso 1.0 2 calc R . .
H37 H 0.4446 0.8880 0.4833 0.0313 Uiso 1.0 2 calc R . .
H38 H 0.5819 0.7917 0.5281 0.0351 Uiso 1.0 2 calc R . .
H39 H 0.5878 0.6191 0.4583 0.0329 Uiso 1.0 2 calc R . .
H40 H 0.2102 0.7840 0.3142 0.0258 Uiso 1.0 2 calc R . .
H41 H 0.1540 0.7825 0.4288 0.0361 Uiso 1.0 2 calc R . .
H42 H 0.1391 0.8968 0.3893 0.0361 Uiso 1.0 2 calc R . .
H43 H 0.2693 0.9328 0.4519 0.0361 Uiso 1.0 2 calc R . .
H44 H 0.3115 1.0156 0.3166 0.0319 Uiso 1.0 2 calc R . .
H45 H 0.4177 0.9613 0.3032 0.0319 Uiso 1.0 2 calc R . .
H46 H 0.4346 1.0355 0.3800 0.0319 Uiso 1.0 2 calc R . .
H47 H 0.3759 0.4465 0.2925 0.0305 Uiso 1.0 2 calc R . .
H48 H 0.4636 0.3890 0.4014 0.0466 Uiso 1.0 2 calc R . .
H49 H 0.6131 0.4701 0.3885 0.0466 Uiso 1.0 2 calc R . .
H50 H 0.5037 0.3412 0.3332 0.0466 Uiso 1.0 2 calc R . .
H51 H 0.6544 0.6300 0.3039 0.0528 Uiso 1.0 2 calc R . .
H52 H 0.5285 0.6175 0.2447 0.0528 Uiso 1.0 2 calc R . .
H53 H 0.5712 0.4991 0.2453 0.0528 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 Cl1 2.3119(4) yes . .
Ti1 Cl2 2.2958(7) yes . .
Ti1 N1 1.8007(13) yes . .
Ti1 C1 2.330(2) yes . .
Ti1 C2 2.3365(17) yes . .
Ti1 C3 2.4291(17) yes . .
Ti1 C4 2.4487(18) yes . .
Ti1 C5 2.401(2) yes . .
Cl3A C38A 1.716(9) yes . .
Cl3B C38B 1.77(4) yes . .
Cl4A C38A 1.730(7) yes . .
Cl4B C38B 1.82(3) yes . .
Cl5A C39A 1.743(13) yes . .
Cl5B C39B 1.760(16) yes . .
Cl6A C39A 1.705(12) yes . .
Cl6B C39B 1.760(17) yes . .
N1 C11 1.3038(19) yes . .
N2 C11 1.3667(18) yes . .
N2 C12 1.4648(19) yes . .
N2 C14 1.4372(17) yes . .
N3 C11 1.3650(16) yes . .
N3 C13 1.471(2) yes . .
N3 C26 1.4328(18) yes . .
C1 C2 1.421(3) yes . .
C1 C5 1.4194(19) yes . .
C1 C6 1.505(3) yes . .
C2 C3 1.427(3) yes . .
C2 C7 1.5008(19) yes . .
C3 C4 1.412(2) yes . .
C3 C8 1.504(3) yes . .
C4 C5 1.426(3) yes . .
C4 C9 1.501(3) yes . .
C5 C10 1.499(3) yes . .
C12 C13 1.5296(19) yes . .
C14 C15 1.400(3) yes . .
C14 C19 1.403(3) yes . .
C15 C16 1.399(2) yes . .
C15 C20 1.516(3) yes . .
C16 C17 1.382(4) yes . .
C17 C18 1.382(3) yes . .
C18 C19 1.400(2) yes . .
C19 C23 1.519(3) yes . .
C20 C21 1.526(3) yes . .
C20 C22 1.524(3) yes . .
C23 C24 1.529(4) yes . .
C23 C25 1.533(3) yes . .
C26 C27 1.404(3) yes . .
C26 C31 1.413(3) yes . .
C27 C28 1.401(2) yes . .
C27 C32 1.522(3) yes . .
C28 C29 1.378(3) yes . .
C29 C30 1.388(3) yes . .
C30 C31 1.391(2) yes . .
C31 C35 1.520(3) yes . .
C32 C33 1.535(3) yes . .
C32 C34 1.539(3) yes . .
C35 C36 1.527(4) yes . .
C35 C37 1.530(3) yes . .
C6 H1 0.980 no . .
C6 H2 0.980 no . .
C6 H3 0.980 no . .
C7 H4 0.980 no . .
C7 H5 0.980 no . .
C7 H6 0.980 no . .
C8 H7 0.980 no . .
C8 H8 0.980 no . .
C8 H9 0.980 no . .
C9 H10 0.980 no . .
C9 H11 0.980 no . .
C9 H12 0.980 no . .
C10 H13 0.980 no . .
C10 H14 0.980 no . .
C10 H15 0.980 no . .
C12 H16 0.990 no . .
C12 H17 0.990 no . .
C13 H18 0.990 no . .
C13 H19 0.990 no . .
C16 H20 0.950 no . .
C17 H21 0.950 no . .
C18 H22 0.950 no . .
C20 H23 1.000 no . .
C21 H24 0.980 no . .
C21 H25 0.980 no . .
C21 H26 0.980 no . .
C22 H27 0.980 no . .
C22 H28 0.980 no . .
C22 H29 0.980 no . .
C23 H30 1.000 no . .
C24 H31 0.980 no . .
C24 H32 0.980 no . .
C24 H33 0.980 no . .
C25 H34 0.980 no . .
C25 H35 0.980 no . .
C25 H36 0.980 no . .
C28 H37 0.950 no . .
C29 H38 0.950 no . .
C30 H39 0.950 no . .
C32 H40 1.000 no . .
C33 H41 0.980 no . .
C33 H42 0.980 no . .
C33 H43 0.980 no . .
C34 H44 0.980 no . .
C34 H45 0.980 no . .
C34 H46 0.980 no . .
C35 H47 1.000 no . .
C36 H48 0.980 no . .
C36 H49 0.980 no . .
C36 H50 0.980 no . .
C37 H51 0.980 no . .
C37 H52 0.980 no . .
C37 H53 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
Cl1 Ti1 Cl2 100.257(19) yes . . .
Cl1 Ti1 N1 102.89(4) yes . . .
Cl1 Ti1 C1 113.45(4) yes . . .
Cl1 Ti1 C2 142.41(5) yes . . .
Cl1 Ti1 C3 121.67(4) yes . . .
Cl1 Ti1 C4 89.79(4) yes . . .
Cl1 Ti1 C5 84.75(4) yes . . .
Cl2 Ti1 N1 104.11(6) yes . . .
Cl2 Ti1 C1 137.77(5) yes . . .
Cl2 Ti1 C2 102.76(5) yes . . .
Cl2 Ti1 C3 83.31(6) yes . . .
Cl2 Ti1 C4 99.70(5) yes . . .
Cl2 Ti1 C5 133.87(5) yes . . .
N1 Ti1 C1 92.77(7) yes . . .
N1 Ti1 C2 99.81(6) yes . . .
N1 Ti1 C3 132.99(5) yes . . .
N1 Ti1 C4 150.37(7) yes . . .
N1 Ti1 C5 119.54(7) yes . . .
C1 Ti1 C2 35.47(6) yes . . .
C1 Ti1 C3 57.86(7) yes . . .
C1 Ti1 C4 57.61(6) yes . . .
C1 Ti1 C5 34.88(5) yes . . .
C2 Ti1 C3 34.77(6) yes . . .
C2 Ti1 C4 57.37(5) yes . . .
C2 Ti1 C5 57.93(6) yes . . .
C3 Ti1 C4 33.66(5) yes . . .
C3 Ti1 C5 56.73(7) yes . . .
C4 Ti1 C5 34.18(7) yes . . .
Ti1 N1 C11 174.25(9) yes . . .
C11 N2 C12 111.87(10) yes . . .
C11 N2 C14 124.74(13) yes . . .
C12 N2 C14 120.02(12) yes . . .
C11 N3 C13 111.61(11) yes . . .
C11 N3 C26 126.49(13) yes . . .
C13 N3 C26 121.85(11) yes . . .
Ti1 C1 C2 72.52(12) yes . . .
Ti1 C1 C5 75.30(12) yes . . .
Ti1 C1 C6 120.39(13) yes . . .
C2 C1 C5 107.77(16) yes . . .
C2 C1 C6 125.79(12) yes . . .
C5 C1 C6 126.36(16) yes . . .
Ti1 C2 C1 72.00(10) yes . . .
Ti1 C2 C3 76.16(10) yes . . .
Ti1 C2 C7 121.08(13) yes . . .
C1 C2 C3 107.97(12) yes . . .
C1 C2 C7 126.12(16) yes . . .
C3 C2 C7 125.78(16) yes . . .
Ti1 C3 C2 69.06(10) yes . . .
Ti1 C3 C4 73.93(10) yes . . .
Ti1 C3 C8 125.31(15) yes . . .
C2 C3 C4 108.12(16) yes . . .
C2 C3 C8 125.89(13) yes . . .
C4 C3 C8 125.90(16) yes . . .
Ti1 C4 C3 72.41(10) yes . . .
Ti1 C4 C5 71.07(11) yes . . .
Ti1 C4 C9 122.55(15) yes . . .
C3 C4 C5 107.91(14) yes . . .
C3 C4 C9 126.87(18) yes . . .
C5 C4 C9 125.22(15) yes . . .
Ti1 C5 C1 69.82(11) yes . . .
Ti1 C5 C4 74.75(12) yes . . .
Ti1 C5 C10 126.18(13) yes . . .
C1 C5 C4 108.20(14) yes . . .
C1 C5 C10 126.91(18) yes . . .
C4 C5 C10 124.59(14) yes . . .
N1 C11 N2 124.68(11) yes . . .
N1 C11 N3 126.91(12) yes . . .
N2 C11 N3 108.40(12) yes . . .
N2 C12 C13 102.85(12) yes . . .
N3 C13 C12 103.00(11) yes . . .
N2 C14 C15 118.32(18) yes . . .
N2 C14 C19 119.22(15) yes . . .
C15 C14 C19 122.32(13) yes . . .
C14 C15 C16 117.74(19) yes . . .
C14 C15 C20 122.26(13) yes . . .
C16 C15 C20 120.00(16) yes . . .
C15 C16 C17 121.00(18) yes . . .
C16 C17 C18 120.28(16) yes . . .
C17 C18 C19 121.1(3) yes . . .
C14 C19 C18 117.51(18) yes . . .
C14 C19 C23 122.91(13) yes . . .
C18 C19 C23 119.6(2) yes . . .
C15 C20 C21 110.84(17) yes . . .
C15 C20 C22 111.51(17) yes . . .
C21 C20 C22 110.46(19) yes . . .
C19 C23 C24 111.86(15) yes . . .
C19 C23 C25 111.35(15) yes . . .
C24 C23 C25 110.4(2) yes . . .
N3 C26 C27 119.55(16) yes . . .
N3 C26 C31 118.75(15) yes . . .
C27 C26 C31 121.63(14) yes . . .
C26 C27 C28 117.90(17) yes . . .
C26 C27 C32 122.96(13) yes . . .
C28 C27 C32 119.12(16) yes . . .
C27 C28 C29 121.27(18) yes . . .
C28 C29 C30 119.96(15) yes . . .
C29 C30 C31 121.4(2) yes . . .
C26 C31 C30 117.78(17) yes . . .
C26 C31 C35 121.61(14) yes . . .
C30 C31 C35 120.56(18) yes . . .
C27 C32 C33 112.77(15) yes . . .
C27 C32 C34 109.95(14) yes . . .
C33 C32 C34 109.12(15) yes . . .
C31 C35 C36 113.38(16) yes . . .
C31 C35 C37 110.34(16) yes . . .
C36 C35 C37 109.4(2) yes . . .
Cl3A C38A Cl4A 109.1(5) yes . . .
Cl3B C38B Cl4B 108.5(14) yes . . .
Cl5A C39A Cl6A 114.6(5) yes . . .
Cl5B C39B Cl6B 109.5(7) yes . . .
C1 C6 H1 109.473 no . . .
C1 C6 H2 109.466 no . . .
C1 C6 H3 109.471 no . . .
H1 C6 H2 109.466 no . . .
H1 C6 H3 109.481 no . . .
H2 C6 H3 109.469 no . . .
C2 C7 H4 109.473 no . . .
C2 C7 H5 109.463 no . . .
C2 C7 H6 109.466 no . . .
H4 C7 H5 109.474 no . . .
H4 C7 H6 109.477 no . . .
H5 C7 H6 109.473 no . . .
C3 C8 H7 109.469 no . . .
C3 C8 H8 109.478 no . . .
C3 C8 H9 109.471 no . . .
H7 C8 H8 109.472 no . . .
H7 C8 H9 109.465 no . . .
H8 C8 H9 109.472 no . . .
C4 C9 H10 109.469 no . . .
C4 C9 H11 109.472 no . . .
C4 C9 H12 109.471 no . . .
H10 C9 H11 109.466 no . . .
H10 C9 H12 109.472 no . . .
H11 C9 H12 109.477 no . . .
C5 C10 H13 109.473 no . . .
C5 C10 H14 109.468 no . . .
C5 C10 H15 109.477 no . . .
H13 C10 H14 109.468 no . . .
H13 C10 H15 109.476 no . . .
H14 C10 H15 109.466 no . . .
N2 C12 H16 111.195 no . . .
N2 C12 H17 111.200 no . . .
C13 C12 H16 111.194 no . . .
C13 C12 H17 111.202 no . . .
H16 C12 H17 109.115 no . . .
N3 C13 H18 111.171 no . . .
N3 C13 H19 111.159 no . . .
C12 C13 H18 111.162 no . . .
C12 C13 H19 111.166 no . . .
H18 C13 H19 109.103 no . . .
C15 C16 H20 119.499 no . . .
C17 C16 H20 119.504 no . . .
C16 C17 H21 119.862 no . . .
C18 C17 H21 119.858 no . . .
C17 C18 H22 119.431 no . . .
C19 C18 H22 119.433 no . . .
C15 C20 H23 107.969 no . . .
C21 C20 H23 107.962 no . . .
C22 C20 H23 107.954 no . . .
C20 C21 H24 109.471 no . . .
C20 C21 H25 109.466 no . . .
C20 C21 H26 109.464 no . . .
H24 C21 H25 109.477 no . . .
H24 C21 H26 109.472 no . . .
H25 C21 H26 109.477 no . . .
C20 C22 H27 109.473 no . . .
C20 C22 H28 109.472 no . . .
C20 C22 H29 109.467 no . . .
H27 C22 H28 109.473 no . . .
H27 C22 H29 109.478 no . . .
H28 C22 H29 109.464 no . . .
C19 C23 H30 107.683 no . . .
C24 C23 H30 107.692 no . . .
C25 C23 H30 107.691 no . . .
C23 C24 H31 109.478 no . . .
C23 C24 H32 109.468 no . . .
C23 C24 H33 109.474 no . . .
H31 C24 H32 109.468 no . . .
H31 C24 H33 109.477 no . . .
H32 C24 H33 109.461 no . . .
C23 C25 H34 109.472 no . . .
C23 C25 H35 109.464 no . . .
C23 C25 H36 109.471 no . . .
H34 C25 H35 109.472 no . . .
H34 C25 H36 109.473 no . . .
H35 C25 H36 109.474 no . . .
C27 C28 H37 119.362 no . . .
C29 C28 H37 119.366 no . . .
C28 C29 H38 120.021 no . . .
C30 C29 H38 120.022 no . . .
C29 C30 H39 119.283 no . . .
C31 C30 H39 119.273 no . . .
C27 C32 H40 108.298 no . . .
C33 C32 H40 108.293 no . . .
C34 C32 H40 108.299 no . . .
C32 C33 H41 109.472 no . . .
C32 C33 H42 109.471 no . . .
C32 C33 H43 109.475 no . . .
H41 C33 H42 109.470 no . . .
H41 C33 H43 109.460 no . . .
H42 C33 H43 109.479 no . . .
C32 C34 H44 109.473 no . . .
C32 C34 H45 109.467 no . . .
C32 C34 H46 109.479 no . . .
H44 C34 H45 109.472 no . . .
H44 C34 H46 109.470 no . . .
H45 C34 H46 109.468 no . . .
C31 C35 H47 107.856 no . . .
C36 C35 H47 107.846 no . . .
C37 C35 H47 107.865 no . . .
C35 C36 H48 109.477 no . . .
C35 C36 H49 109.471 no . . .
C35 C36 H50 109.472 no . . .
H48 C36 H49 109.467 no . . .
H48 C36 H50 109.467 no . . .
H49 C36 H50 109.474 no . . .
C35 C37 H51 109.481 no . . .
C35 C37 H52 109.472 no . . .
C35 C37 H53 109.475 no . . .
H51 C37 H52 109.470 no . . .
H51 C37 H53 109.465 no . . .
H52 C37 H53 109.465 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
Cl1 Ti1 C1 C2 151.60(4) no . . . .
Cl1 Ti1 C1 C5 37.18(8) no . . . .
Cl1 Ti1 C1 C6 -86.65(8) no . . . .
Cl1 Ti1 C2 C1 -45.66(11) no . . . .
Cl1 Ti1 C2 C3 68.79(11) no . . . .
Cl1 Ti1 C2 C7 -167.52(7) no . . . .
Cl1 Ti1 C3 C2 -138.07(5) no . . . .
Cl1 Ti1 C3 C4 -20.89(11) no . . . .
Cl1 Ti1 C3 C8 102.05(9) no . . . .
Cl1 Ti1 C4 C3 162.33(8) no . . . .
Cl1 Ti1 C4 C5 -80.94(6) no . . . .
Cl1 Ti1 C4 C9 39.35(11) no . . . .
Cl1 Ti1 C5 C1 -146.17(7) no . . . .
Cl1 Ti1 C5 C4 97.40(6) no . . . .
Cl1 Ti1 C5 C10 -24.58(12) no . . . .
Cl2 Ti1 C1 C2 11.55(9) no . . . .
Cl2 Ti1 C1 C5 -102.87(6) no . . . .
Cl2 Ti1 C1 C6 133.30(7) no . . . .
Cl2 Ti1 C2 C1 -172.07(5) no . . . .
Cl2 Ti1 C2 C3 -57.61(7) no . . . .
Cl2 Ti1 C2 C7 66.07(12) no . . . .
Cl2 Ti1 C3 C2 123.98(7) no . . . .
Cl2 Ti1 C3 C4 -118.84(8) no . . . .
Cl2 Ti1 C3 C8 4.10(9) no . . . .
Cl2 Ti1 C4 C3 61.96(8) no . . . .
Cl2 Ti1 C4 C5 178.69(5) no . . . .
Cl2 Ti1 C4 C9 -61.02(11) no . . . .
Cl2 Ti1 C5 C1 114.64(7) no . . . .
Cl2 Ti1 C5 C4 -1.79(9) no . . . .
Cl2 Ti1 C5 C10 -123.77(11) no . . . .
N1 Ti1 C1 C2 -103.06(7) no . . . .
N1 Ti1 C1 C5 142.52(7) no . . . .
N1 Ti1 C1 C6 18.69(9) no . . . .
N1 Ti1 C2 C1 80.91(7) no . . . .
N1 Ti1 C2 C3 -164.63(8) no . . . .
N1 Ti1 C2 C7 -40.95(13) no . . . .
N1 Ti1 C3 C2 20.91(13) no . . . .
N1 Ti1 C3 C4 138.09(8) no . . . .
N1 Ti1 C3 C8 -98.97(13) no . . . .
N1 Ti1 C4 C3 -81.25(14) no . . . .
N1 Ti1 C4 C5 35.48(13) no . . . .
N1 Ti1 C4 C9 155.77(10) no . . . .
N1 Ti1 C5 C1 -44.31(9) no . . . .
N1 Ti1 C5 C4 -160.75(6) no . . . .
N1 Ti1 C5 C10 77.28(13) no . . . .
C1 Ti1 C2 C1 -0.00(7) no . . . .
C1 Ti1 C2 C3 114.46(11) no . . . .
C1 Ti1 C2 C7 -121.86(16) no . . . .
C2 Ti1 C1 C2 -0.00(7) no . . . .
C2 Ti1 C1 C5 -114.42(12) no . . . .
C2 Ti1 C1 C6 121.75(13) no . . . .
C1 Ti1 C3 C2 -38.59(7) no . . . .
C1 Ti1 C3 C4 78.59(9) no . . . .
C1 Ti1 C3 C8 -158.48(11) no . . . .
C3 Ti1 C1 C2 37.81(6) no . . . .
C3 Ti1 C1 C5 -76.61(7) no . . . .
C3 Ti1 C1 C6 159.56(11) no . . . .
C1 Ti1 C4 C3 -79.40(8) no . . . .
C1 Ti1 C4 C5 37.33(6) no . . . .
C1 Ti1 C4 C9 157.62(14) no . . . .
C4 Ti1 C1 C2 77.86(7) no . . . .
C4 Ti1 C1 C5 -36.56(6) no . . . .
C4 Ti1 C1 C6 -160.39(11) no . . . .
C1 Ti1 C5 C1 0.00(7) no . . . .
C1 Ti1 C5 C4 -116.44(12) no . . . .
C1 Ti1 C5 C10 121.59(18) no . . . .
C5 Ti1 C1 C2 114.42(13) no . . . .
C5 Ti1 C1 C5 0.00(8) no . . . .
C5 Ti1 C1 C6 -123.83(15) no . . . .
C2 Ti1 C3 C2 0.00(8) no . . . .
C2 Ti1 C3 C4 117.18(15) no . . . .
C2 Ti1 C3 C8 -119.88(14) no . . . .
C3 Ti1 C2 C1 -114.46(12) no . . . .
C3 Ti1 C2 C3 -0.00(8) no . . . .
C3 Ti1 C2 C7 123.68(18) no . . . .
C2 Ti1 C4 C3 -37.05(8) no . . . .
C2 Ti1 C4 C5 79.68(9) no . . . .
C2 Ti1 C4 C9 -160.02(15) no . . . .
C4 Ti1 C2 C1 -78.62(8) no . . . .
C4 Ti1 C2 C3 35.84(7) no . . . .
C4 Ti1 C2 C7 159.52(16) no . . . .
C2 Ti1 C5 C1 38.57(7) no . . . .
C2 Ti1 C5 C4 -77.86(8) no . . . .
C2 Ti1 C5 C10 160.16(16) no . . . .
C5 Ti1 C2 C1 -37.91(7) no . . . .
C5 Ti1 C2 C3 76.55(8) no . . . .
C5 Ti1 C2 C7 -159.77(15) no . . . .
C3 Ti1 C4 C3 -0.00(9) no . . . .
C3 Ti1 C4 C5 116.73(14) no . . . .
C3 Ti1 C4 C9 -123.0(2) no . . . .
C4 Ti1 C3 C2 -117.18(16) no . . . .
C4 Ti1 C3 C4 -0.00(9) no . . . .
C4 Ti1 C3 C8 122.94(17) no . . . .
C3 Ti1 C5 C1 80.13(8) no . . . .
C3 Ti1 C5 C4 -36.30(6) no . . . .
C3 Ti1 C5 C10 -158.28(15) no . . . .
C5 Ti1 C3 C2 -80.30(9) no . . . .
C5 Ti1 C3 C4 36.88(7) no . . . .
C5 Ti1 C3 C8 159.82(12) no . . . .
C4 Ti1 C5 C1 116.44(11) no . . . .
C4 Ti1 C5 C4 -0.00(6) no . . . .
C4 Ti1 C5 C10 -121.97(16) no . . . .
C5 Ti1 C4 C3 -116.73(13) no . . . .
C5 Ti1 C4 C5 -0.00(6) no . . . .
C5 Ti1 C4 C9 120.30(15) no . . . .
C11 N2 C12 C13 -13.3(2) no . . . .
C12 N2 C11 N1 -173.11(16) no . . . .
C12 N2 C11 N3 6.3(2) no . . . .
C11 N2 C14 C15 105.0(2) no . . . .
C11 N2 C14 C19 -79.2(2) no . . . .
C14 N2 C11 N1 -14.0(3) no . . . .
C14 N2 C11 N3 165.40(16) no . . . .
C12 N2 C14 C15 -97.48(19) no . . . .
C12 N2 C14 C19 78.4(2) no . . . .
C14 N2 C12 C13 -173.56(15) no . . . .
C11 N3 C13 C12 -12.1(2) no . . . .
C13 N3 C11 N1 -176.46(17) no . . . .
C13 N3 C11 N2 4.2(2) no . . . .
C11 N3 C26 C27 -113.44(19) no . . . .
C11 N3 C26 C31 69.3(3) no . . . .
C26 N3 C11 N1 5.9(3) no . . . .
C26 N3 C11 N2 -173.45(16) no . . . .
C13 N3 C26 C27 69.2(2) no . . . .
C13 N3 C26 C31 -108.12(18) no . . . .
C26 N3 C13 C12 165.69(15) no . . . .
Ti1 C1 C2 Ti1 0.0 no . . . .
Ti1 C1 C2 C3 -68.30(11) no . . . .
Ti1 C1 C2 C7 115.78(16) no . . . .
Ti1 C1 C5 Ti1 0.0 no . . . .
Ti1 C1 C5 C4 65.42(12) no . . . .
Ti1 C1 C5 C10 -120.70(17) no . . . .
C2 C1 C5 Ti1 -65.79(14) no . . . .
C2 C1 C5 C4 -0.4(2) no . . . .
C2 C1 C5 C10 173.52(16) no . . . .
C5 C1 C2 Ti1 67.65(14) no . . . .
C5 C1 C2 C3 -0.7(2) no . . . .
C5 C1 C2 C7 -176.57(16) no . . . .
C6 C1 C2 Ti1 -115.27(19) no . . . .
C6 C1 C2 C3 176.43(17) no . . . .
C6 C1 C2 C7 0.5(3) no . . . .
C6 C1 C5 Ti1 117.15(19) no . . . .
C6 C1 C5 C4 -177.43(17) no . . . .
C6 C1 C5 C10 -3.5(3) no . . . .
Ti1 C2 C3 Ti1 0.0 no . . . .
Ti1 C2 C3 C4 -64.09(11) no . . . .
Ti1 C2 C3 C8 119.14(17) no . . . .
C1 C2 C3 Ti1 65.52(13) no . . . .
C1 C2 C3 C4 1.4(2) no . . . .
C1 C2 C3 C8 -175.34(16) no . . . .
C7 C2 C3 Ti1 -118.5(2) no . . . .
C7 C2 C3 C4 177.37(17) no . . . .
C7 C2 C3 C8 0.6(3) no . . . .
Ti1 C3 C4 Ti1 -0.0 no . . . .
Ti1 C3 C4 C5 -62.61(11) no . . . .
Ti1 C3 C4 C9 117.88(18) no . . . .
C2 C3 C4 Ti1 60.95(13) no . . . .
C2 C3 C4 C5 -1.7(2) no . . . .
C2 C3 C4 C9 178.84(16) no . . . .
C8 C3 C4 Ti1 -122.3(2) no . . . .
C8 C3 C4 C5 175.12(17) no . . . .
C8 C3 C4 C9 -4.4(4) no . . . .
Ti1 C4 C5 Ti1 0.0 no . . . .
Ti1 C4 C5 C1 -62.22(11) no . . . .
Ti1 C4 C5 C10 123.72(17) no . . . .
C3 C4 C5 Ti1 63.47(14) no . . . .
C3 C4 C5 C1 1.3(2) no . . . .
C3 C4 C5 C10 -172.80(16) no . . . .
C9 C4 C5 Ti1 -117.0(2) no . . . .
C9 C4 C5 C1 -179.23(18) no . . . .
C9 C4 C5 C10 6.7(3) no . . . .
N2 C12 C13 N3 14.44(19) no . . . .
N2 C14 C15 C16 176.39(12) no . . . .
N2 C14 C15 C20 -3.6(3) no . . . .
N2 C14 C19 C18 -177.19(12) no . . . .
N2 C14 C19 C23 1.8(3) no . . . .
C15 C14 C19 C18 -1.5(3) no . . . .
C15 C14 C19 C23 177.43(14) no . . . .
C19 C14 C15 C16 0.7(3) no . . . .
C19 C14 C15 C20 -179.30(14) no . . . .
C14 C15 C16 C17 0.6(3) no . . . .
C14 C15 C20 C21 -121.88(15) no . . . .
C14 C15 C20 C22 114.61(16) no . . . .
C16 C15 C20 C21 58.13(19) no . . . .
C16 C15 C20 C22 -65.38(19) no . . . .
C20 C15 C16 C17 -179.45(14) no . . . .
C15 C16 C17 C18 -0.9(3) no . . . .
C16 C17 C18 C19 0.0(3) no . . . .
C17 C18 C19 C14 1.2(3) no . . . .
C17 C18 C19 C23 -177.83(16) no . . . .
C14 C19 C23 C24 121.06(17) no . . . .
C14 C19 C23 C25 -114.92(17) no . . . .
C18 C19 C23 C24 -60.0(2) no . . . .
C18 C19 C23 C25 64.0(2) no . . . .
N3 C26 C27 C28 -177.36(11) no . . . .
N3 C26 C27 C32 1.2(2) no . . . .
N3 C26 C31 C30 178.13(11) no . . . .
N3 C26 C31 C35 0.9(2) no . . . .
C27 C26 C31 C30 0.9(2) no . . . .
C27 C26 C31 C35 -176.36(12) no . . . .
C31 C26 C27 C28 -0.1(2) no . . . .
C31 C26 C27 C32 178.42(12) no . . . .
C26 C27 C28 C29 -0.4(3) no . . . .
C26 C27 C32 C33 137.13(13) no . . . .
C26 C27 C32 C34 -100.85(14) no . . . .
C28 C27 C32 C33 -44.32(17) no . . . .
C28 C27 C32 C34 77.70(17) no . . . .
C32 C27 C28 C29 -178.98(12) no . . . .
C27 C28 C29 C30 0.1(3) no . . . .
C28 C29 C30 C31 0.7(3) no . . . .
C29 C30 C31 C26 -1.2(3) no . . . .
C29 C30 C31 C35 176.11(14) no . . . .
C26 C31 C35 C36 -158.11(12) no . . . .
C26 C31 C35 C37 78.82(16) no . . . .
C30 C31 C35 C36 24.70(19) no . . . .
C30 C31 C35 C37 -98.36(17) 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
Cl1 C10 3.339(3) no . .
Cl2 C8 3.210(3) no . .
Cl2 C36 3.536(2) no . .
N1 C6 3.255(3) no . .
N1 C12 3.597(2) no . .
N1 C14 2.9424(19) no . .
N1 C19 3.553(2) no . .
N1 C26 3.0042(15) no . .
N1 C31 3.4305(17) no . .
N1 C35 3.416(3) no . .
N2 C20 2.892(3) no . .
N2 C23 2.931(3) no . .
N3 C14 3.5888(17) no . .
N3 C32 2.939(3) no . .
N3 C35 2.900(3) no . .
N3 C37 3.331(4) no . .
C6 C7 3.186(3) no . .
C6 C10 3.213(3) no . .
C7 C8 3.186(3) no . .
C7 C27 3.591(3) no . .
C8 C9 3.196(3) no . .
C9 C10 3.146(4) no . .
C11 C15 3.4337(18) no . .
C11 C19 3.265(3) no . .
C11 C23 3.390(3) no . .
C11 C27 3.5200(18) no . .
C11 C31 3.2138(19) no . .
C11 C35 3.245(3) no . .
C12 C15 3.4009(19) no . .
C12 C19 3.261(3) no . .
C12 C23 3.404(3) no . .
C13 C27 3.223(3) no . .
C13 C31 3.522(3) no . .
C13 C32 3.285(3) no . .
C13 C34 3.499(3) no . .
C14 C17 2.763(2) no . .
C14 C22 3.574(4) no . .
C14 C25 3.593(4) no . .
C15 C18 2.799(4) no . .
C16 C19 2.802(3) no . .
C16 C21 3.047(4) no . .
C16 C22 3.122(4) no . .
C18 C24 3.081(3) no . .
C18 C25 3.108(3) no . .
C26 C29 2.774(2) no . .
C26 C34 3.467(3) no . .
C26 C37 3.262(4) no . .
C27 C30 2.798(3) no . .
C28 C31 2.801(3) no . .
C28 C33 2.975(4) no . .
C28 C34 3.206(3) no . .
C30 C36 2.894(4) no . .
C30 C37 3.407(4) no . .
Cl1 C38A 3.400(8) no . 1_545
Cl1 C38B 3.19(4) no . 1_545
Cl1 C39A 3.384(9) no . 1_445
Cl1 C39B 3.505(9) no . 1_445
Cl3A C13 3.576(5) no . .
Cl3B C17 3.368(10) no . 2_565
Cl3B C22 3.523(7) no . .
Cl4A C37 3.596(3) no . 1_455
Cl4B Cl6B 3.514(19) no . 1_455
Cl4B C37 3.409(18) no . 1_455
Cl6B Cl4B 3.514(19) no . 1_655
C13 Cl3A 3.576(5) no . .
C16 C39B 3.595(12) no . 1_445
C17 Cl3B 3.368(10) no . 2_565
C22 Cl3B 3.523(7) no . .
C37 Cl4A 3.596(3) no . 1_655
C37 Cl4B 3.409(18) no . 1_655
C38A Cl1 3.400(8) no . 1_565
C38B Cl1 3.19(4) no . 1_565
C39A Cl1 3.384(9) no . 1_665
C39B Cl1 3.505(9) no . 1_665
C39B C16 3.595(12) no . 1_665
Ti1 H1 3.3855 no . .
Ti1 H3 3.5804 no . .
Ti1 H5 3.4989 no . .
Ti1 H6 3.4899 no . .
Ti1 H12 3.4726 no . .
Ti1 H14 3.5553 no . .
Ti1 H32 3.5889 no . .
Cl1 H12 2.9588 no . .
Cl1 H14 2.7754 no . .
Cl1 H25 3.2198 no . .
Cl2 H7 2.9844 no . .
Cl2 H9 3.0173 no . .
Cl2 H32 2.8796 no . .
Cl2 H47 3.2949 no . .
Cl2 H48 2.9875 no . .
Cl2 H50 3.4044 no . .
N1 H1 2.8169 no . .
N1 H3 3.4248 no . .
N1 H5 3.2502 no . .
N1 H23 3.5125 no . .
N1 H30 3.2276 no . .
N1 H32 3.3673 no . .
N1 H47 2.6035 no . .
N2 H18 3.0993 no . .
N2 H19 2.9080 no . .
N2 H23 2.3903 no . .
N2 H30 2.4318 no . .
N2 H47 3.3806 no . .
N3 H1 3.3691 no . .
N3 H16 3.1067 no . .
N3 H17 2.9152 no . .
N3 H30 3.1973 no . .
N3 H40 2.4966 no . .
N3 H45 3.3839 no . .
N3 H47 2.5888 no . .
N3 H52 2.7899 no . .
C1 H4 3.0513 no . .
C1 H5 2.7240 no . .
C1 H6 3.3310 no . .
C1 H13 3.1288 no . .
C1 H14 3.2932 no . .
C1 H15 2.7032 no . .
C2 H1 2.7727 no . .
C2 H2 2.9731 no . .
C2 H3 3.3615 no . .
C2 H7 3.3402 no . .
C2 H8 3.0483 no . .
C2 H9 2.7309 no . .
C3 H4 3.0106 no . .
C3 H5 3.3508 no . .
C3 H6 2.7462 no . .
C3 H10 3.1562 no . .
C3 H11 2.6904 no . .
C3 H12 3.2651 no . .
C4 H7 2.7327 no . .
C4 H8 3.0169 no . .
C4 H9 3.3352 no . .
C4 H13 2.9029 no . .
C4 H14 2.7902 no . .
C4 H15 3.3634 no . .
C5 H1 3.3112 no . .
C5 H2 3.1009 no . .
C5 H3 2.7100 no . .
C5 H10 2.9185 no . .
C5 H11 3.3688 no . .
C5 H12 2.7988 no . .
C5 H25 3.5682 no . .
C6 H4 3.5262 no . .
C6 H5 2.8564 no . .
C6 H15 2.8187 no . .
C6 H25 3.5210 no . .
C6 H40 3.5042 no . .
C6 H41 3.0268 no . .
C7 H1 2.9659 no . .
C7 H2 3.3673 no . .
C7 H8 3.5116 no . .
C7 H9 2.8638 no . .
C7 H41 3.3810 no . .
C8 H4 3.4389 no . .
C8 H6 2.9091 no . .
C8 H11 2.7938 no . .
C9 H7 2.8893 no . .
C9 H8 3.5056 no . .
C9 H13 3.2614 no . .
C9 H14 2.9623 no . .
C10 H3 2.8565 no . .
C10 H10 3.1956 no . .
C10 H12 3.0262 no . .
C10 H25 2.9492 no . .
C11 H1 3.1111 no . .
C11 H16 3.0787 no . .
C11 H17 2.9215 no . .
C11 H18 3.0726 no . .
C11 H19 2.9301 no . .
C11 H23 3.0216 no . .
C11 H30 2.6831 no . .
C11 H40 3.2156 no . .
C11 H47 2.5281 no . .
C11 H52 3.4629 no . .
C12 H23 3.1117 no . .
C12 H30 2.7829 no . .
C12 H35 3.4032 no . .
C12 H52 3.3257 no . .
C13 H30 3.4463 no . .
C13 H40 2.7827 no . .
C13 H45 2.8610 no . .
C13 H52 2.8141 no . .
C14 H16 2.8243 no . .
C14 H17 2.7434 no . .
C14 H20 3.2575 no . .
C14 H22 3.2583 no . .
C14 H23 2.5828 no . .
C14 H25 3.5115 no . .
C14 H29 3.4656 no . .
C14 H30 2.5961 no . .
C14 H32 3.5616 no . .
C14 H35 3.4791 no . .
C15 H16 3.3360 no . .
C15 H21 3.2749 no . .
C15 H24 3.3426 no . .
C15 H25 2.6379 no . .
C15 H26 2.7600 no . .
C15 H27 3.3525 no . .
C15 H28 2.7204 no . .
C15 H29 2.6953 no . .
C16 H22 3.2498 no . .
C16 H23 3.3231 no . .
C16 H25 3.1975 no . .
C16 H26 2.8345 no . .
C16 H28 2.8576 no . .
C16 H29 3.3872 no . .
C18 H20 3.2502 no . .
C18 H30 3.3208 no . .
C18 H31 2.8207 no . .
C18 H32 3.3159 no . .
C18 H35 3.3551 no . .
C18 H36 2.8508 no . .
C19 H17 3.0599 no . .
C19 H21 3.2766 no . .
C19 H31 2.7400 no . .
C19 H32 2.7022 no . .
C19 H33 3.3630 no . .
C19 H34 3.3598 no . .
C19 H35 2.6935 no . .
C19 H36 2.7361 no . .
C20 H16 3.3665 no . .
C20 H20 2.6695 no . .
C21 H3 3.1555 no . .
C21 H15 2.9961 no . .
C21 H20 2.8808 no . .
C21 H27 2.6806 no . .
C21 H28 2.7102 no . .
C21 H29 3.3507 no . .
C22 H16 3.5412 no . .
C22 H20 2.9947 no . .
C22 H24 2.7276 no . .
C22 H25 3.3494 no . .
C22 H26 2.6648 no . .
C23 H17 2.9099 no . .
C23 H22 2.6629 no . .
C23 H47 3.1193 no . .
C23 H53 3.3837 no . .
C24 H22 2.9034 no . .
C24 H34 2.6885 no . .
C24 H35 3.3580 no . .
C24 H36 2.7171 no . .
C24 H47 3.1273 no . .
C24 H50 3.4805 no . .
C24 H53 3.5279 no . .
C25 H17 3.1044 no . .
C25 H22 2.9834 no . .
C25 H31 2.7166 no . .
C25 H32 3.3589 no . .
C25 H33 2.6875 no . .
C25 H53 3.5906 no . .
C26 H1 3.5104 no . .
C26 H5 2.8432 no . .
C26 H18 2.7330 no . .
C26 H19 2.9051 no . .
C26 H37 3.2635 no . .
C26 H39 3.2622 no . .
C26 H40 2.6290 no . .
C26 H45 3.2717 no . .
C26 H47 2.6758 no . .
C26 H51 3.5812 no . .
C26 H52 3.0075 no . .
C27 H1 3.3763 no . .
C27 H5 2.6701 no . .
C27 H18 3.4507 no . .
C27 H19 3.1559 no . .
C27 H38 3.2772 no . .
C27 H41 2.6853 no . .
C27 H42 3.3750 no . .
C27 H43 2.8070 no . .
C27 H44 3.3497 no . .
C27 H45 2.6630 no . .
C27 H46 2.7283 no . .
C28 H5 2.9133 no . .
C28 H39 3.2473 no . .
C28 H40 3.3124 no . .
C28 H41 3.0571 no . .
C28 H43 2.7874 no . .
C28 H45 3.4849 no . .
C28 H46 2.9765 no . .
C29 H5 3.2877 no . .
C29 H6 3.4098 no . .
C30 H5 3.4287 no . .
C30 H6 3.2476 no . .
C30 H37 3.2492 no . .
C30 H47 3.2567 no . .
C30 H48 2.8061 no . .
C30 H49 2.8240 no . .
C30 H51 3.2265 no . .
C31 H5 3.2547 no . .
C31 H6 3.3838 no . .
C31 H18 3.4454 no . .
C31 H38 3.2766 no . .
C31 H48 2.6660 no . .
C31 H49 2.8366 no . .
C31 H50 3.3701 no . .
C31 H51 2.6943 no . .
C31 H52 2.6942 no . .
C31 H53 3.3481 no . .
C32 H1 3.0965 no . .
C32 H5 3.3651 no . .
C32 H19 2.7784 no . .
C32 H37 2.6551 no . .
C33 H1 3.0831 no . .
C33 H2 3.5112 no . .
C33 H5 3.3592 no . .
C33 H37 2.6994 no . .
C33 H44 2.6896 no . .
C33 H45 3.3532 no . .
C33 H46 2.6861 no . .
C34 H19 2.7820 no . .
C34 H37 3.1619 no . .
C34 H41 3.3518 no . .
C34 H42 2.7337 no . .
C34 H43 2.6422 no . .
C35 H30 3.0652 no . .
C35 H33 3.5407 no . .
C35 H39 2.6727 no . .
C36 H33 3.5837 no . .
C36 H39 2.5282 no . .
C36 H51 2.7214 no . .
C36 H52 3.3414 no . .
C36 H53 2.6409 no . .
C37 H18 3.1613 no . .
C37 H30 2.9590 no . .
C37 H33 3.5981 no . .
C37 H39 3.5142 no . .
C37 H48 3.3395 no . .
C37 H49 2.6174 no . .
C37 H50 2.7455 no . .
H1 H4 3.4262 no . .
H1 H5 2.3670 no . .
H1 H40 2.5913 no . .
H1 H41 2.4694 no . .
H1 H42 3.3280 no . .
H2 H4 3.4315 no . .
H2 H5 3.0905 no . .
H2 H15 3.2424 no . .
H2 H41 2.7182 no . .
H2 H42 3.5482 no . .
H3 H13 3.4235 no . .
H3 H14 3.5705 no . .
H3 H15 2.2123 no . .
H3 H23 3.2329 no . .
H3 H24 2.8737 no . .
H3 H25 2.6756 no . .
H4 H8 3.4904 no . .
H4 H9 3.1850 no . .
H4 H41 3.3260 no . .
H5 H37 3.3748 no . .
H5 H40 3.4847 no . .
H5 H41 2.6279 no . .
H6 H8 3.3354 no . .
H6 H9 2.3156 no . .
H6 H39 3.5723 no . .
H6 H48 3.4985 no . .
H7 H10 3.4950 no . .
H7 H11 2.2407 no . .
H7 H12 3.5686 no . .
H8 H11 3.1140 no . .
H10 H13 3.0104 no . .
H10 H14 3.1027 no . .
H12 H13 3.2870 no . .
H12 H14 2.5478 no . .
H14 H25 2.9203 no . .
H15 H24 2.9613 no . .
H15 H25 2.2498 no . .
H15 H26 3.4388 no . .
H16 H18 2.6931 no . .
H16 H19 2.2570 no . .
H16 H23 2.8579 no . .
H16 H29 2.8724 no . .
H17 H18 2.2571 no . .
H17 H19 2.8243 no . .
H17 H30 2.3546 no . .
H17 H34 3.5046 no . .
H17 H35 2.5171 no . .
H17 H52 2.9739 no . .
H18 H30 3.5700 no . .
H18 H40 3.4529 no . .
H18 H45 2.8660 no . .
H18 H51 3.5523 no . .
H18 H52 2.2408 no . .
H19 H40 2.2419 no . .
H19 H44 3.0641 no . .
H19 H45 2.2006 no . .
H20 H21 2.3226 no . .
H20 H25 3.1970 no . .
H20 H26 2.3827 no . .
H20 H28 2.4774 no . .
H20 H29 3.4418 no . .
H21 H22 2.3215 no . .
H22 H31 2.3722 no . .
H22 H32 3.3034 no . .
H22 H35 3.4170 no . .
H22 H36 2.4715 no . .
H23 H24 2.3210 no . .
H23 H25 2.3932 no . .
H23 H26 2.8596 no . .
H23 H27 2.3533 no . .
H23 H28 2.8600 no . .
H23 H29 2.3551 no . .
H24 H27 2.5362 no . .
H24 H28 3.0502 no . .
H25 H27 3.5896 no . .
H25 H28 3.5811 no . .
H26 H27 2.9123 no . .
H26 H28 2.5005 no . .
H26 H29 3.5712 no . .
H30 H31 2.8612 no . .
H30 H32 2.3591 no . .
H30 H33 2.3508 no . .
H30 H34 2.3539 no . .
H30 H35 2.3624 no . .
H30 H36 2.8638 no . .
H30 H47 2.3371 no . .
H30 H52 2.6978 no . .
H30 H53 2.7407 no . .
H31 H34 2.9880 no . .
H31 H36 2.5542 no . .
H32 H34 3.5771 no . .
H32 H47 2.8129 no . .
H32 H50 3.2898 no . .
H33 H34 2.4922 no . .
H33 H35 3.5757 no . .
H33 H36 2.9875 no . .
H33 H47 3.0048 no . .
H33 H50 2.8251 no . .
H33 H53 2.9058 no . .
H34 H53 2.9813 no . .
H37 H38 2.3193 no . .
H37 H40 3.5817 no . .
H37 H41 2.8932 no . .
H37 H43 2.2197 no . .
H37 H46 2.7158 no . .
H38 H39 2.3276 no . .
H39 H47 3.5020 no . .
H39 H48 2.4227 no . .
H39 H49 2.2290 no . .
H39 H50 3.4977 no . .
H39 H51 3.2149 no . .
H40 H41 2.4170 no . .
H40 H42 2.3232 no . .
H40 H43 2.8677 no . .
H40 H44 2.3580 no . .
H40 H45 2.3865 no . .
H40 H46 2.8735 no . .
H41 H46 3.5572 no . .
H42 H44 2.5544 no . .
H42 H46 3.0338 no . .
H43 H44 2.9035 no . .
H43 H45 3.5473 no . .
H43 H46 2.4526 no . .
H47 H48 2.4225 no . .
H47 H49 2.8547 no . .
H47 H50 2.2936 no . .
H47 H51 2.8633 no . .
H47 H52 2.3449 no . .
H47 H53 2.3721 no . .
H48 H51 3.5685 no . .
H48 H53 3.5691 no . .
H49 H51 2.4801 no . .
H49 H52 3.5429 no . .
H49 H53 2.8058 no . .
H50 H51 3.1149 no . .
H50 H53 2.5308 no . .
Cl2 H38 3.1531 no . 2_666
Cl2 H42 3.2179 no . 1_545
Cl2 H44 2.9564 no . 1_545
Cl3A H16 3.0340 no . .
Cl3A H19 2.7690 no . .
Cl3A H21 3.2840 no . 2_565
Cl3A H23 3.2244 no . .
Cl3A H27 3.3540 no . .
Cl3A H29 3.3957 no . .
Cl3A H31 3.0333 no . 1_565
Cl3A H40 3.2185 no . .
Cl3A H44 3.3605 no . .
Cl3B H16 3.1273 no . .
Cl3B H19 3.0899 no . .
Cl3B H21 3.0445 no . 2_565
Cl3B H23 3.2601 no . .
Cl3B H27 3.1266 no . .
Cl3B H29 3.1999 no . .
Cl3B H31 2.9839 no . 1_565
Cl3B H40 3.5891 no . .
Cl4A H1 3.4930 no . .
Cl4A H3 3.2178 no . .
Cl4A H23 3.3798 no . .
Cl4A H24 3.3430 no . .
Cl4A H40 3.3519 no . .
Cl4A H42 3.2417 no . .
Cl4A H51 2.9565 no . 1_455
Cl4A H53 3.5673 no . 1_455
Cl4B H24 3.2960 no . .
Cl4B H27 3.3196 no . .
Cl4B H51 2.9177 no . 1_455
Cl4B H52 3.3626 no . 1_455
Cl4B H53 3.4025 no . 1_455
Cl5A H14 3.3598 no . 1_665
Cl5A H18 3.4188 no . .
Cl5A H19 3.2245 no . .
Cl5A H20 3.2636 no . 2_565
Cl5A H21 3.2191 no . 2_565
Cl5A H26 3.5396 no . 1_665
Cl5A H31 3.3279 no . 1_565
Cl5A H33 3.3967 no . 1_565
Cl5B H14 3.4639 no . 1_665
Cl5B H16 3.5458 no . .
Cl5B H18 3.3065 no . .
Cl5B H19 3.3307 no . .
Cl5B H20 3.1169 no . 2_565
Cl5B H21 3.4176 no . 2_565
Cl6A H17 3.1941 no . .
Cl6A H18 3.5028 no . .
Cl6A H20 3.1825 no . 2_565
Cl6A H26 3.3591 no . 2_565
Cl6A H28 3.3625 no . 2_565
Cl6A H36 3.1568 no . 2_665
Cl6B H17 3.0957 no . .
Cl6B H18 3.0905 no . .
Cl6B H36 3.2582 no . 2_665
Cl6B H52 3.5485 no . .
C1 H4 2.8261 no . 2_566
C2 H2 3.5350 no . 2_566
C2 H4 3.1171 no . 2_566
C3 H41 3.2974 no . 2_566
C4 H41 3.5407 no . 2_566
C5 H4 3.3137 no . 2_566
C6 H4 3.0465 no . 2_566
C7 H2 3.1853 no . 2_566
C7 H49 3.2587 no . 2_666
C8 H2 3.3832 no . 2_566
C8 H7 3.3627 no . 2_556
C8 H11 3.2652 no . 2_556
C8 H39 3.3395 no . 2_666
C8 H41 3.2557 no . 2_566
C8 H42 3.4996 no . 2_566
C9 H43 3.3648 no . 2_566
C10 H45 3.1795 no . 1_445
C10 H46 3.3712 no . 1_445
C10 H50 3.0937 no . 1_455
C12 H28 3.1072 no . 2_565
C14 H29 3.2182 no . 2_565
C15 H29 3.1837 no . 2_565
C16 H16 3.4236 no . 2_565
C16 H29 3.2378 no . 2_565
C17 H22 3.4282 no . 2_555
C17 H29 3.3546 no . 2_565
C18 H22 3.3112 no . 2_555
C18 H29 3.3936 no . 2_565
C19 H29 3.3307 no . 2_565
C21 H34 3.3318 no . 1_455
C22 H16 3.4837 no . 2_565
C22 H17 3.4192 no . 2_565
C22 H35 3.0390 no . 2_565
C25 H27 3.4098 no . 2_565
C25 H28 3.5988 no . 2_565
C27 H10 3.5142 no . 1_665
C28 H10 3.1386 no . 1_665
C28 H37 3.0741 no . 2_676
C28 H43 3.3053 no . 2_676
C28 H46 3.2774 no . 2_676
C29 H9 3.4043 no . 2_666
C29 H10 3.2684 no . 1_665
C29 H43 3.2280 no . 2_676
C29 H46 3.2663 no . 2_676
C29 H48 2.9497 no . 2_666
C30 H9 2.9979 no . 2_666
C30 H48 3.1786 no . 2_666
C33 H8 2.9244 no . 2_566
C33 H10 3.5194 no . 2_566
C33 H38 3.5394 no . 2_676
C34 H13 2.9014 no . 1_665
C34 H14 3.5637 no . 1_665
C34 H37 3.5744 no . 2_676
C34 H38 3.3634 no . 2_676
C36 H6 3.4274 no . 2_666
C36 H13 3.2648 no . 1_655
C36 H15 3.5026 no . 1_655
C36 H38 3.2254 no . 2_666
C38A H31 3.4271 no . 1_565
C38A H32 3.3372 no . 1_565
C38A H40 3.5655 no . .
C38A H44 3.4751 no . .
C38B H31 3.2603 no . 1_565
C38B H32 3.1764 no . 1_565
C38B H44 3.5968 no . .
C39A H14 3.4627 no . 1_665
C39A H18 3.4888 no . .
C39A H20 3.4787 no . 1_665
C39B H20 3.3276 no . 1_665
C39B H21 3.4146 no . 1_665
H1 Cl4A 3.4930 no . .
H2 C2 3.5350 no . 2_566
H2 C7 3.1853 no . 2_566
H2 C8 3.3832 no . 2_566
H2 H4 2.4169 no . 2_566
H2 H6 3.3755 no . 2_566
H2 H8 2.7589 no . 2_566
H2 H9 3.4181 no . 2_566
H2 H49 3.0656 no . 1_455
H2 H51 3.4737 no . 1_455
H3 Cl4A 3.2178 no . .
H3 H49 3.4719 no . 1_455
H3 H51 3.4161 no . 1_455
H3 H53 3.4007 no . 1_455
H4 C1 2.8261 no . 2_566
H4 C2 3.1171 no . 2_566
H4 C5 3.3137 no . 2_566
H4 C6 3.0465 no . 2_566
H4 H2 2.4169 no . 2_566
H4 H4 3.1922 no . 2_566
H4 H49 2.9595 no . 2_666
H6 C36 3.4274 no . 2_666
H6 H2 3.3755 no . 2_566
H6 H39 2.6914 no . 2_666
H6 H48 3.3196 no . 2_666
H6 H49 2.6741 no . 2_666
H7 C8 3.3627 no . 2_556
H7 H7 2.6248 no . 2_556
H7 H8 3.2357 no . 2_556
H7 H11 2.8404 no . 2_556
H7 H42 3.3843 no . 1_545
H8 C33 2.9244 no . 2_566
H8 H2 2.7589 no . 2_566
H8 H7 3.2357 no . 2_556
H8 H11 3.0876 no . 2_556
H8 H41 2.4889 no . 2_566
H8 H42 2.6231 no . 2_566
H8 H43 3.2349 no . 2_566
H9 C29 3.4043 no . 2_666
H9 C30 2.9979 no . 2_666
H9 H2 3.4181 no . 2_566
H9 H11 3.3392 no . 2_556
H9 H38 3.1633 no . 2_666
H9 H39 2.3731 no . 2_666
H9 H49 3.2723 no . 2_666
H10 C27 3.5142 no . 1_445
H10 C28 3.1386 no . 1_445
H10 C29 3.2684 no . 1_445
H10 C33 3.5194 no . 2_566
H10 H37 3.3365 no . 1_445
H10 H37 3.3991 no . 2_566
H10 H38 3.5432 no . 1_445
H10 H41 3.5168 no . 2_566
H10 H43 2.7318 no . 2_566
H10 H45 3.3006 no . 1_445
H10 H46 3.1575 no . 1_445
H11 C8 3.2652 no . 2_556
H11 H7 2.8404 no . 2_556
H11 H8 3.0876 no . 2_556
H11 H9 3.3392 no . 2_556
H11 H43 3.3656 no . 2_566
H12 H45 3.5924 no . 1_445
H13 C34 2.9014 no . 1_445
H13 C36 3.2648 no . 1_455
H13 H44 3.1521 no . 1_445
H13 H45 2.6219 no . 1_445
H13 H46 2.4878 no . 1_445
H13 H49 3.2372 no . 1_455
H13 H50 2.5161 no . 1_455
H14 Cl5A 3.3598 no . 1_445
H14 Cl5B 3.4639 no . 1_445
H14 C34 3.5637 no . 1_445
H14 C39A 3.4627 no . 1_445
H14 H45 2.8519 no . 1_445
H14 H46 3.4863 no . 1_445
H15 C36 3.5026 no . 1_455
H15 H33 3.5353 no . 1_455
H15 H49 3.3451 no . 1_455
H15 H50 2.7956 no . 1_455
H15 H53 3.2908 no . 1_455
H16 Cl3A 3.0340 no . .
H16 Cl3B 3.1273 no . .
H16 Cl5B 3.5458 no . .
H16 C16 3.4236 no . 2_565
H16 C22 3.4837 no . 2_565
H16 H20 3.1014 no . 2_565
H16 H28 2.7703 no . 2_565
H16 H29 3.3315 no . 2_565
H17 Cl6A 3.1941 no . .
H17 Cl6B 3.0957 no . .
H17 C22 3.4192 no . 2_565
H17 H28 2.6113 no . 2_565
H17 H29 3.4687 no . 2_565
H18 Cl5A 3.4188 no . .
H18 Cl5B 3.3065 no . .
H18 Cl6A 3.5028 no . .
H18 Cl6B 3.0905 no . .
H18 C39A 3.4888 no . .
H19 Cl3A 2.7690 no . .
H19 Cl3B 3.0899 no . .
H19 Cl5A 3.2245 no . .
H19 Cl5B 3.3307 no . .
H20 Cl5A 3.2636 no . 2_565
H20 Cl5B 3.1169 no . 2_565
H20 Cl6A 3.1825 no . 2_565
H20 C39A 3.4787 no . 1_445
H20 C39B 3.3276 no . 1_445
H20 H16 3.1014 no . 2_565
H21 Cl3A 3.2840 no . 2_565
H21 Cl3B 3.0445 no . 2_565
H21 Cl5A 3.2191 no . 2_565
H21 Cl5B 3.4176 no . 2_565
H21 C39B 3.4146 no . 1_445
H21 H22 2.8603 no . 2_555
H21 H31 2.9483 no . 2_555
H21 H36 3.3908 no . 2_555
H22 C17 3.4282 no . 2_555
H22 C18 3.3112 no . 2_555
H22 H21 2.8603 no . 2_555
H22 H22 2.6127 no . 2_555
H23 Cl3A 3.2244 no . .
H23 Cl3B 3.2601 no . .
H23 Cl4A 3.3798 no . .
H24 Cl4A 3.3430 no . .
H24 Cl4B 3.2960 no . .
H24 H34 2.8906 no . 1_455
H24 H53 2.7476 no . 1_455
H26 Cl5A 3.5396 no . 1_445
H26 Cl6A 3.3591 no . 2_565
H26 H34 2.8732 no . 1_455
H27 Cl3A 3.3540 no . .
H27 Cl3B 3.1266 no . .
H27 Cl4B 3.3196 no . .
H27 C25 3.4098 no . 2_565
H27 H35 2.6758 no . 2_565
H27 H36 3.3104 no . 2_565
H28 Cl6A 3.3625 no . 2_565
H28 C12 3.1072 no . 2_565
H28 C25 3.5988 no . 2_565
H28 H16 2.7703 no . 2_565
H28 H17 2.6113 no . 2_565
H28 H35 2.6804 no . 2_565
H29 Cl3A 3.3957 no . .
H29 Cl3B 3.1999 no . .
H29 C14 3.2182 no . 2_565
H29 C15 3.1837 no . 2_565
H29 C16 3.2378 no . 2_565
H29 C17 3.3546 no . 2_565
H29 C18 3.3936 no . 2_565
H29 C19 3.3307 no . 2_565
H29 H16 3.3315 no . 2_565
H29 H17 3.4687 no . 2_565
H29 H29 3.0406 no . 2_565
H29 H35 3.3019 no . 2_565
H31 Cl3A 3.0333 no . 1_545
H31 Cl3B 2.9839 no . 1_545
H31 Cl5A 3.3279 no . 1_545
H31 C38A 3.4271 no . 1_545
H31 C38B 3.2603 no . 1_545
H31 H21 2.9483 no . 2_555
H32 C38A 3.3372 no . 1_545
H32 C38B 3.1764 no . 1_545
H32 H44 3.3264 no . 1_545
H33 Cl5A 3.3967 no . 1_545
H33 H15 3.5353 no . 1_655
H33 H44 3.4917 no . 1_545
H34 C21 3.3318 no . 1_655
H34 H24 2.8906 no . 1_655
H34 H26 2.8732 no . 1_655
H35 C22 3.0390 no . 2_565
H35 H27 2.6758 no . 2_565
H35 H28 2.6804 no . 2_565
H35 H29 3.3019 no . 2_565
H36 Cl6A 3.1568 no . 2_665
H36 Cl6B 3.2582 no . 2_665
H36 H21 3.3908 no . 2_555
H36 H27 3.3104 no . 2_565
H37 C28 3.0741 no . 2_676
H37 C34 3.5744 no . 2_676
H37 H10 3.3365 no . 1_665
H37 H10 3.3991 no . 2_566
H37 H37 2.2725 no . 2_676
H37 H43 2.9291 no . 2_676
H37 H46 2.6528 no . 2_676
H38 Cl2 3.1531 no . 2_666
H38 C33 3.5394 no . 2_676
H38 C34 3.3634 no . 2_676
H38 C36 3.2254 no . 2_666
H38 H9 3.1633 no . 2_666
H38 H10 3.5432 no . 1_665
H38 H42 3.5676 no . 2_676
H38 H43 2.7886 no . 2_676
H38 H44 3.2954 no . 2_676
H38 H46 2.6385 no . 2_676
H38 H48 2.4604 no . 2_666
H38 H49 3.5397 no . 2_666
H38 H50 3.2685 no . 2_666
H39 C8 3.3395 no . 2_666
H39 H6 2.6914 no . 2_666
H39 H9 2.3731 no . 2_666
H39 H39 3.3079 no . 2_666
H39 H48 2.8857 no . 2_666
H40 Cl3A 3.2185 no . .
H40 Cl3B 3.5891 no . .
H40 Cl4A 3.3519 no . .
H40 C38A 3.5655 no . .
H41 C3 3.2974 no . 2_566
H41 C4 3.5407 no . 2_566
H41 C8 3.2557 no . 2_566
H41 H8 2.4889 no . 2_566
H41 H10 3.5168 no . 2_566
H42 Cl2 3.2179 no . 1_565
H42 Cl4A 3.2417 no . .
H42 C8 3.4996 no . 2_566
H42 H7 3.3843 no . 1_565
H42 H8 2.6231 no . 2_566
H42 H38 3.5676 no . 2_676
H43 C9 3.3648 no . 2_566
H43 C28 3.3053 no . 2_676
H43 C29 3.2280 no . 2_676
H43 H8 3.2349 no . 2_566
H43 H10 2.7318 no . 2_566
H43 H11 3.3656 no . 2_566
H43 H37 2.9291 no . 2_676
H43 H38 2.7886 no . 2_676
H44 Cl2 2.9564 no . 1_565
H44 Cl3A 3.3605 no . .
H44 C38A 3.4751 no . .
H44 C38B 3.5968 no . .
H44 H13 3.1521 no . 1_665
H44 H32 3.3264 no . 1_565
H44 H33 3.4917 no . 1_565
H44 H38 3.2954 no . 2_676
H44 H50 3.3280 no . 1_565
H45 C10 3.1795 no . 1_665
H45 H10 3.3006 no . 1_665
H45 H12 3.5924 no . 1_665
H45 H13 2.6219 no . 1_665
H45 H14 2.8519 no . 1_665
H46 C10 3.3712 no . 1_665
H46 C28 3.2774 no . 2_676
H46 C29 3.2663 no . 2_676
H46 H10 3.1575 no . 1_665
H46 H13 2.4878 no . 1_665
H46 H14 3.4863 no . 1_665
H46 H37 2.6528 no . 2_676
H46 H38 2.6385 no . 2_676
H46 H50 3.4288 no . 1_565
H48 C29 2.9497 no . 2_666
H48 C30 3.1786 no . 2_666
H48 H6 3.3196 no . 2_666
H48 H38 2.4604 no . 2_666
H48 H39 2.8857 no . 2_666
H49 C7 3.2587 no . 2_666
H49 H2 3.0656 no . 1_655
H49 H3 3.4719 no . 1_655
H49 H4 2.9595 no . 2_666
H49 H6 2.6741 no . 2_666
H49 H9 3.2723 no . 2_666
H49 H13 3.2372 no . 1_655
H49 H15 3.3451 no . 1_655
H49 H38 3.5397 no . 2_666
H50 C10 3.0937 no . 1_655
H50 H13 2.5161 no . 1_655
H50 H15 2.7956 no . 1_655
H50 H38 3.2685 no . 2_666
H50 H44 3.3280 no . 1_545
H50 H46 3.4288 no . 1_545
H51 Cl4A 2.9565 no . 1_655
H51 Cl4B 2.9177 no . 1_655
H51 H2 3.4737 no . 1_655
H51 H3 3.4161 no . 1_655
H52 Cl4B 3.3626 no . 1_655
H52 Cl6B 3.5485 no . .
H53 Cl4A 3.5673 no . 1_655
H53 Cl4B 3.4025 no . 1_655
H53 H3 3.4007 no . 1_655
H53 H15 3.2908 no . 1_655
H53 H24 2.7476 no . 1_655

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
