#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4072847
loop_
_publ_author_name
'Gott, Andrew L.'
'Clarke, Adam J.'
'Clarkson, Guy J.'
'Scott, Peter'
_publ_section_title
;
 Structure−Activity Relationships for Group 4 Biaryl Amidate
 Complexes in Catalytic Hydroamination/Cyclization of Aminoalkenes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1729
_journal_paper_doi               10.1021/om061087l
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C50 H53 N2 O2.5 Ti'
_chemical_formula_weight         769.84
_chemical_name_common            in_paper_4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.658(6)
_cell_angle_beta                 97.596(6)
_cell_angle_gamma                108.308(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8209(10)
_cell_length_b                   11.0568(11)
_cell_length_c                   19.0122(18)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      65.0
_cell_measurement_theta_min      3.18
_cell_volume                     2095.6(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13721
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.80
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+1.2872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                4980
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061087lsi20070128_032918.cif
_cod_data_source_block           ag6
_cod_original_cell_volume        2095.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50 H53 N2 O2.50 Ti'
_cod_database_code               4072847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.67331(5) -0.65715(5) -0.33948(3) 0.02893(18) Uani 1 1 d . . .
C1 C 0.9984(4) -0.4032(3) -0.41941(19) 0.0489(9) Uani 1 1 d . . .
H1A H 1.0784 -0.3874 -0.4406 0.073 Uiso 1 1 calc R . .
H1B H 0.9226 -0.4121 -0.4567 0.073 Uiso 1 1 calc R . .
H1C H 0.9816 -0.4834 -0.4005 0.073 Uiso 1 1 calc R . .
C2 C 1.0180(3) -0.2908(3) -0.35875(18) 0.0374(8) Uani 1 1 d . . .
C3 C 1.1167(3) -0.1728(3) -0.3545(2) 0.0449(9) Uani 1 1 d . . .
H3A H 1.1745 -0.1659 -0.3883 0.054 Uiso 1 1 calc R . .
C4 C 1.1329(3) -0.0644(3) -0.3019(2) 0.0431(8) Uani 1 1 d . . .
C5 C 1.0446(3) -0.0741(3) -0.2555(2) 0.0442(9) Uani 1 1 d . . .
H5A H 1.0526 0.0010 -0.2209 0.053 Uiso 1 1 calc R . .
C6 C 0.9434(3) -0.1906(3) -0.25744(18) 0.0364(8) Uani 1 1 d . . .
C7 C 0.9353(3) -0.3007(3) -0.30734(17) 0.0314(7) Uani 1 1 d . . .
O8 O 0.7318(2) -0.4760(2) -0.36348(12) 0.0390(6) Uani 1 1 d . . .
C8 C 0.8354(3) -0.4322(3) -0.31149(16) 0.0296(7) Uani 1 1 d . . .
N9 N 0.8406(2) -0.5175(2) -0.27156(13) 0.0273(6) Uani 1 1 d . . .
C10 C 0.9328(3) -0.5043(3) -0.20745(15) 0.0268(7) Uani 1 1 d . . .
C11 C 0.9304(3) -0.4274(3) -0.14348(17) 0.0371(8) Uani 1 1 d . . .
H11A H 0.8702 -0.3807 -0.1429 0.045 Uiso 1 1 calc R . .
C12 C 1.0152(3) -0.4187(3) -0.08059(18) 0.0443(9) Uani 1 1 d . . .
H12A H 1.0152 -0.3641 -0.0369 0.053 Uiso 1 1 calc R . .
C13 C 1.1002(3) -0.4892(3) -0.08104(18) 0.0424(8) Uani 1 1 d . . .
H13A H 1.1591 -0.4817 -0.0376 0.051 Uiso 1 1 calc R . .
C14 C 1.1009(3) -0.5705(3) -0.14354(18) 0.0361(8) Uani 1 1 d . . .
C15 C 1.0162(3) -0.5789(3) -0.20819(16) 0.0284(7) Uani 1 1 d . . .
C16 C 1.0186(3) -0.6634(3) -0.27682(16) 0.0303(7) Uani 1 1 d . . .
C17 C 1.1077(3) -0.6133(3) -0.32139(18) 0.0337(7) Uani 1 1 d . . .
C18 C 1.1073(3) -0.6918(3) -0.38552(19) 0.0412(8) Uani 1 1 d . . .
H18A H 1.1676 -0.6579 -0.4156 0.049 Uiso 1 1 calc R . .
C19 C 1.0208(3) -0.8186(3) -0.40652(19) 0.0444(9) Uani 1 1 d . . .
H19A H 1.0191 -0.8699 -0.4517 0.053 Uiso 1 1 calc R . .
C20 C 0.9367(3) -0.8706(3) -0.36165(18) 0.0381(8) Uani 1 1 d . . .
H20A H 0.8807 -0.9592 -0.3748 0.046 Uiso 1 1 calc R . .
C21 C 0.9337(3) -0.7936(3) -0.29706(17) 0.0323(7) Uani 1 1 d . . .
N22 N 0.8543(2) -0.8566(2) -0.25053(14) 0.0328(6) Uani 1 1 d . . .
O23 O 0.68157(19) -0.79004(19) -0.29467(11) 0.0337(5) Uani 1 1 d . . .
C23 C 0.7362(3) -0.8562(3) -0.25348(16) 0.0296(7) Uani 1 1 d . . .
C24 C 0.6422(3) -0.9387(3) -0.21436(16) 0.0301(7) Uani 1 1 d . . .
C25 C 0.5409(3) -1.0502(3) -0.25479(17) 0.0340(7) Uani 1 1 d . . .
C26 C 0.4499(3) -1.1235(3) -0.21947(18) 0.0414(8) Uani 1 1 d . . .
H26A H 0.3810 -1.1992 -0.2470 0.050 Uiso 1 1 calc R . .
C27 C 0.4553(4) -1.0914(4) -0.1467(2) 0.0495(9) Uani 1 1 d . . .
C28 C 0.5588(4) -0.9809(4) -0.10770(19) 0.0544(10) Uani 1 1 d . . .
H28A H 0.5648 -0.9572 -0.0569 0.065 Uiso 1 1 calc R . .
C29 C 0.6528(3) -0.9044(3) -0.13995(18) 0.0418(8) Uani 1 1 d . . .
C30 C 0.7661(4) -0.7874(4) -0.0952(2) 0.0640(12) Uani 1 1 d . . .
H30A H 0.7712 -0.7111 -0.1166 0.096 Uiso 1 1 calc R . .
H30B H 0.8496 -0.8048 -0.0943 0.096 Uiso 1 1 calc R . .
H30C H 0.7507 -0.7705 -0.0455 0.096 Uiso 1 1 calc R . .
C31 C 0.3529(5) -1.1744(5) -0.1106(2) 0.0799(15) Uani 1 1 d U . .
H31A H 0.3002 -1.2557 -0.1448 0.120 Uiso 1 1 calc R . .
H31B H 0.2945 -1.1271 -0.0960 0.120 Uiso 1 1 calc R . .
H31C H 0.3978 -1.1940 -0.0678 0.120 Uiso 1 1 calc R . .
C32 C 0.5305(4) -1.0937(4) -0.33462(19) 0.0583(11) Uani 1 1 d . . .
H32A H 0.4741 -1.1853 -0.3499 0.087 Uiso 1 1 calc R . .
H32B H 0.6191 -1.0834 -0.3451 0.087 Uiso 1 1 calc R . .
H32C H 0.4916 -1.0407 -0.3610 0.087 Uiso 1 1 calc R . .
C33 C 1.2064(3) -0.4766(3) -0.2977(2) 0.0438(9) Uani 1 1 d . . .
H33A H 1.2536 -0.4537 -0.3370 0.066 Uiso 1 1 calc R . .
H33B H 1.2702 -0.4719 -0.2548 0.066 Uiso 1 1 calc R . .
H33C H 1.1595 -0.4157 -0.2860 0.066 Uiso 1 1 calc R . .
C34 C 1.1917(4) -0.6492(4) -0.1433(2) 0.0554(10) Uani 1 1 d . . .
H34A H 1.2427 -0.6333 -0.0942 0.083 Uiso 1 1 calc R . .
H34B H 1.2526 -0.6238 -0.1765 0.083 Uiso 1 1 calc R . .
H34C H 1.1389 -0.7419 -0.1589 0.083 Uiso 1 1 calc R . .
C35 C 0.8438(4) -0.1890(3) -0.2091(2) 0.0542(10) Uani 1 1 d . . .
H35A H 0.7735 -0.2743 -0.2199 0.081 Uiso 1 1 calc R . .
H35B H 0.8051 -0.1222 -0.2177 0.081 Uiso 1 1 calc R . .
H35C H 0.8881 -0.1693 -0.1583 0.081 Uiso 1 1 calc R . .
C36 C 1.2443(4) 0.0625(3) -0.2966(3) 0.0612(11) Uani 1 1 d . . .
H36A H 1.2428 0.1268 -0.2554 0.092 Uiso 1 1 calc R . .
H36B H 1.2325 0.0949 -0.3414 0.092 Uiso 1 1 calc R . .
H36C H 1.3295 0.0481 -0.2895 0.092 Uiso 1 1 calc R . .
C101 C 0.4913(3) -0.6447(3) -0.31575(18) 0.0379(8) Uani 1 1 d . . .
H10A H 0.4578 -0.5935 -0.3471 0.046 Uiso 1 1 calc R . .
H10B H 0.4240 -0.7327 -0.3241 0.046 Uiso 1 1 calc R . .
C102 C 0.5182(3) -0.5798(3) -0.23855(18) 0.0372(8) Uani 1 1 d . . .
C103 C 0.5393(3) -0.4470(3) -0.2173(2) 0.0459(9) Uani 1 1 d . . .
H10D H 0.5348 -0.3970 -0.2535 0.055 Uiso 1 1 calc R . .
C104 C 0.5667(4) -0.3865(4) -0.1449(2) 0.0592(11) Uani 1 1 d . . .
H10E H 0.5810 -0.2961 -0.1320 0.071 Uiso 1 1 calc R . .
C105 C 0.5732(4) -0.4576(5) -0.0916(2) 0.0639(12) Uani 1 1 d . . .
H10G H 0.5911 -0.4166 -0.0419 0.077 Uiso 1 1 calc R . .
C106 C 0.5537(4) -0.5884(4) -0.1108(2) 0.0571(10) Uani 1 1 d . . .
H10F H 0.5590 -0.6374 -0.0742 0.068 Uiso 1 1 calc R . .
C107 C 0.5265(3) -0.6489(4) -0.18299(19) 0.0462(9) Uani 1 1 d . . .
H10C H 0.5131 -0.7392 -0.1952 0.055 Uiso 1 1 calc R . .
C201 C 0.6893(3) -0.7451(3) -0.44281(18) 0.0443(9) Uani 1 1 d . . .
H20B H 0.7556 -0.6863 -0.4648 0.053 Uiso 1 1 calc R . .
H20C H 0.7057 -0.8284 -0.4433 0.053 Uiso 1 1 calc R . .
C202 C 0.5520(3) -0.7625(3) -0.47435(17) 0.0389(8) Uani 1 1 d . . .
C203 C 0.4466(4) -0.8684(3) -0.46616(18) 0.0440(9) Uani 1 1 d . . .
H20E H 0.4656 -0.9325 -0.4428 0.053 Uiso 1 1 calc R . .
C204 C 0.3171(4) -0.8826(4) -0.4907(2) 0.0599(11) Uani 1 1 d . . .
H20D H 0.2481 -0.9559 -0.4843 0.072 Uiso 1 1 calc R . .
C205 C 0.2864(5) -0.7924(5) -0.5243(2) 0.0707(13) Uani 1 1 d U . .
H20G H 0.1965 -0.8032 -0.5418 0.085 Uiso 1 1 calc R . .
C206 C 0.3858(5) -0.6866(4) -0.5327(2) 0.0684(13) Uani 1 1 d U . .
H20H H 0.3645 -0.6233 -0.5558 0.082 Uiso 1 1 calc R . .
C207 C 0.5187(5) -0.6702(4) -0.50778(19) 0.0557(11) Uani 1 1 d . . .
H20F H 0.5867 -0.5956 -0.5137 0.067 Uiso 1 1 calc R . .
C01 C 0.7818(10) -0.0973(10) 0.0314(5) 0.128(4) Uiso 0.50 1 d P A 1
H01A H 0.7263 -0.1736 0.0468 0.270 Uiso 0.50 1 calc PR A 1
H01B H 0.7386 -0.0916 -0.0161 0.270 Uiso 0.50 1 calc PR A 1
H01C H 0.7939 -0.0185 0.0669 0.270 Uiso 0.50 1 calc PR A 1
C02 C 0.8960(14) -0.1083(15) 0.0267(8) 0.122(3) Uiso 0.50 1 d P A 1
H02A H 0.8802 -0.1922 -0.0062 0.147 Uiso 0.50 1 calc PR A 1
H02B H 0.9370 -0.1141 0.0752 0.147 Uiso 0.50 1 calc PR A 1
O03 O 1.0000 0.0000 0.0000 0.137(2) Uiso 0.50 2 d SP . 1
C01A C 0.7818(10) -0.0973(10) 0.0314(5) 0.128(4) Uiso 0.50 1 d P B 2
H01D H 0.7099 -0.0613 0.0261 0.270 Uiso 0.50 1 calc PR B 2
H01E H 0.8043 -0.1040 0.0820 0.270 Uiso 0.50 1 calc PR B 2
H01F H 0.7532 -0.1840 0.0001 0.270 Uiso 0.50 1 calc PR B 2
C02A C 0.9062(14) -0.0061(15) 0.0090(8) 0.122(3) Uiso 0.50 1 d P B 2
H02C H 0.8663 0.0098 -0.0371 0.147 Uiso 0.50 1 calc PR B 2
H02D H 0.9257 0.0758 0.0445 0.147 Uiso 0.50 1 calc PR B 2
O03A O 1.0000 0.0000 0.0000 0.137(2) Uiso 0.50 2 d SP . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O23 Ti1 O8 158.18(9) .
O23 Ti1 N9 95.22(9) .
O8 Ti1 N9 63.21(9) .
O23 Ti1 C201 96.36(12) .
O8 Ti1 C201 92.10(12) .
N9 Ti1 C201 119.50(12) .
O23 Ti1 C101 99.05(12) .
O8 Ti1 C101 93.30(12) .
N9 Ti1 C101 113.98(11) .
C201 Ti1 C101 122.25(13) .
O23 Ti1 C8 126.74(10) .
O8 Ti1 C8 31.53(9) .
N9 Ti1 C8 31.75(9) .
C201 Ti1 C8 106.68(12) .
C101 Ti1 C8 107.20(12) .
O23 Ti1 C202 107.00(10) .
O8 Ti1 C202 91.16(10) .
N9 Ti1 C202 145.65(10) .
C201 Ti1 C202 33.93(12) .
C101 Ti1 C202 88.48(12) .
C8 Ti1 C202 118.95(10) .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C2 C7 118.7(3) .
C3 C2 C1 119.7(3) .
C7 C2 C1 121.6(3) .
C2 C3 C4 121.5(3) .
C2 C3 H3A 119.3 .
C4 C3 H3A 119.3 .
C5 C4 C3 118.6(3) .
C5 C4 C36 120.7(3) .
C3 C4 C36 120.7(3) .
C4 C5 C6 122.1(3) .
C4 C5 H5A 118.9 .
C6 C5 H5A 118.9 .
C5 C6 C7 118.1(3) .
C5 C6 C35 118.3(3) .
C7 C6 C35 123.5(3) .
C6 C7 C2 120.6(3) .
C6 C7 C8 122.6(3) .
C2 C7 C8 116.8(3) .
C8 O8 Ti1 93.21(17) .
O8 C8 N9 112.3(2) .
O8 C8 C7 119.0(3) .
N9 C8 C7 128.5(3) .
O8 C8 Ti1 55.27(14) .
N9 C8 Ti1 57.22(15) .
C7 C8 Ti1 170.6(2) .
C8 N9 C10 129.5(2) .
C8 N9 Ti1 91.03(18) .
C10 N9 Ti1 139.48(18) .
C11 C10 C15 120.4(3) .
C11 C10 N9 119.6(3) .
C15 C10 N9 119.6(3) .
C12 C11 C10 120.0(3) .
C12 C11 H11A 120.0 .
C10 C11 H11A 120.0 .
C11 C12 C13 120.0(3) .
C11 C12 H12A 120.0 .
C13 C12 H12A 120.0 .
C12 C13 C14 121.1(3) .
C12 C13 H13A 119.4 .
C14 C13 H13A 119.4 .
C13 C14 C15 119.4(3) .
C13 C14 C34 120.8(3) .
C15 C14 C34 119.8(3) .
C10 C15 C14 118.9(3) .
C10 C15 C16 120.9(3) .
C14 C15 C16 120.2(3) .
C21 C16 C17 119.3(3) .
C21 C16 C15 120.7(3) .
C17 C16 C15 120.0(3) .
C18 C17 C16 119.5(3) .
C18 C17 C33 120.5(3) .
C16 C17 C33 119.9(3) .
C19 C18 C17 121.1(3) .
C19 C18 H18A 119.4 .
C17 C18 H18A 119.4 .
C18 C19 C20 119.9(3) .
C18 C19 H19A 120.1 .
C20 C19 H19A 120.1 .
C19 C20 C21 120.3(3) .
C19 C20 H20A 119.9 .
C21 C20 H20A 119.9 .
C20 C21 C16 119.9(3) .
C20 C21 N22 117.1(3) .
C16 C21 N22 122.7(3) .
C23 N22 C21 120.0(3) .
C23 O23 Ti1 157.78(19) .
N22 C23 O23 124.3(3) .
N22 C23 C24 121.6(3) .
O23 C23 C24 114.0(3) .
C29 C24 C25 120.5(3) .
C29 C24 C23 121.1(3) .
C25 C24 C23 118.4(3) .
C26 C25 C24 118.7(3) .
C26 C25 C32 119.4(3) .
C24 C25 C32 121.8(3) .
C27 C26 C25 122.6(3) .
C27 C26 H26A 118.7 .
C25 C26 H26A 118.7 .
C26 C27 C28 117.3(3) .
C26 C27 C31 120.6(3) .
C28 C27 C31 122.1(3) .
C29 C28 C27 122.7(3) .
C29 C28 H28A 118.6 .
C27 C28 H28A 118.6 .
C28 C29 C24 118.2(3) .
C28 C29 C30 120.9(3) .
C24 C29 C30 120.8(3) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C27 C31 H31A 109.5 .
C27 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C27 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C25 C32 H32A 109.5 .
C25 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C25 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C17 C33 H33A 109.5 .
C17 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C17 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C14 C34 H34A 109.5 .
C14 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C14 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C6 C35 H35A 109.5 .
C6 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C6 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C4 C36 H36A 109.5 .
C4 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C4 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C102 C101 Ti1 106.8(2) .
C102 C101 H10A 110.4 .
Ti1 C101 H10A 110.4 .
C102 C101 H10B 110.4 .
Ti1 C101 H10B 110.4 .
H10A C101 H10B 108.6 .
C103 C102 C107 116.8(3) .
C103 C102 C101 122.1(3) .
C107 C102 C101 121.1(3) .
C104 C103 C102 121.7(4) .
C104 C103 H10D 119.2 .
C102 C103 H10D 119.2 .
C105 C104 C103 120.0(4) .
C105 C104 H10E 120.0 .
C103 C104 H10E 120.0 .
C106 C105 C104 119.6(4) .
C106 C105 H10G 120.2 .
C104 C105 H10G 120.2 .
C105 C106 C107 120.5(4) .
C105 C106 H10F 119.8 .
C107 C106 H10F 119.8 .
C106 C107 C102 121.4(4) .
C106 C107 H10C 119.3 .
C102 C107 H10C 119.3 .
C202 C201 Ti1 92.7(2) .
C202 C201 H20B 113.2 .
Ti1 C201 H20B 113.2 .
C202 C201 H20C 113.2 .
Ti1 C201 H20C 113.2 .
H20B C201 H20C 110.5 .
C207 C202 C203 116.6(3) .
C207 C202 C201 122.4(3) .
C203 C202 C201 120.7(3) .
C207 C202 Ti1 110.0(2) .
C203 C202 Ti1 102.2(2) .
C201 C202 Ti1 53.37(16) .
C204 C203 C202 122.1(4) .
C204 C203 H20E 119.0 .
C202 C203 H20E 119.0 .
C205 C204 C203 120.5(4) .
C205 C204 H20D 119.8 .
C203 C204 H20D 119.8 .
C204 C205 C206 119.5(4) .
C204 C205 H20G 120.2 .
C206 C205 H20G 120.2 .
C205 C206 C207 120.8(4) .
C205 C206 H20H 119.6 .
C207 C206 H20H 119.6 .
C202 C207 C206 120.4(4) .
C202 C207 H20F 119.8 .
C206 C207 H20F 119.8 .
C02 C01 H01A 109.5 .
C02 C01 H01B 109.5 .
H01A C01 H01B 109.5 .
C02 C01 H01C 109.5 .
H01A C01 H01C 109.5 .
H01B C01 H01C 109.5 .
C01 C02 O03 118.8(12) .
C01 C02 H02A 107.6 .
O03 C02 H02A 107.6 .
C01 C02 H02B 107.6 .
O03 C02 H02B 107.6 .
H02A C02 H02B 107.1 .
C02 O03 C02 179.997(2) 2_755
H02C C02A H02D 104.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O23 1.825(2) .
Ti1 O8 2.043(2) .
Ti1 N9 2.087(2) .
Ti1 C201 2.111(3) .
Ti1 C101 2.119(3) .
Ti1 C8 2.482(3) .
Ti1 C202 2.628(3) .
C1 C2 1.502(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.386(4) .
C2 C7 1.403(4) .
C3 C4 1.388(5) .
C3 H3A 0.9500 .
C4 C5 1.375(5) .
C4 C36 1.515(4) .
C5 C6 1.396(4) .
C5 H5A 0.9500 .
C6 C7 1.397(4) .
C6 C35 1.509(5) .
C7 C8 1.498(4) .
O8 C8 1.300(4) .
C8 N9 1.306(4) .
N9 C10 1.427(4) .
C10 C11 1.383(4) .
C10 C15 1.401(4) .
C11 C12 1.379(5) .
C11 H11A 0.9500 .
C12 C13 1.380(5) .
C12 H12A 0.9500 .
C13 C14 1.380(5) .
C13 H13A 0.9500 .
C14 C15 1.405(4) .
C14 C34 1.503(5) .
C15 C16 1.494(4) .
C16 C21 1.405(4) .
C16 C17 1.406(4) .
C17 C18 1.385(5) .
C17 C33 1.511(4) .
C18 C19 1.382(5) .
C18 H18A 0.9500 .
C19 C20 1.382(5) .
C19 H19A 0.9500 .
C20 C21 1.395(4) .
C20 H20A 0.9500 .
C21 N22 1.421(4) .
N22 C23 1.274(4) .
O23 C23 1.348(4) .
C23 C24 1.497(4) .
C24 C29 1.388(4) .
C24 C25 1.398(4) .
C25 C26 1.384(4) .
C25 C32 1.500(5) .
C26 C27 1.365(5) .
C26 H26A 0.9500 .
C27 C28 1.394(5) .
C27 C31 1.513(5) .
C28 C29 1.381(5) .
C28 H28A 0.9500 .
C29 C30 1.516(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C101 C102 1.481(5) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.399(5) .
C102 C107 1.404(5) .
C103 C104 1.386(5) .
C103 H10D 0.9500 .
C104 C105 1.382(6) .
C104 H10E 0.9500 .
C105 C106 1.378(6) .
C105 H10G 0.9500 .
C106 C107 1.382(5) .
C106 H10F 0.9500 .
C107 H10C 0.9500 .
C201 C202 1.468(5) .
C201 H20B 0.9900 .
C201 H20C 0.9900 .
C202 C207 1.394(5) .
C202 C203 1.399(5) .
C203 C204 1.369(5) .
C203 H20E 0.9500 .
C204 C205 1.362(6) .
C204 H20D 0.9500 .
C205 C206 1.365(7) .
C205 H20G 0.9500 .
C206 C207 1.398(6) .
C206 H20H 0.9500 .
C207 H20F 0.9500 .
C01 C02 1.292(15) .
C01 H01A 0.9800 .
C01 H01B 0.9800 .
C01 H01C 0.9800 .
C02 O03 1.564(15) .
C02 H02A 0.9900 .
C02 H02B 0.9900 .
O03 C02 1.564(15) 2_755
C02A H02C 0.9900 .
C02A H02D 0.9900 .
