#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071981.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_4071981
loop_
_publ_author_name
'Manz, Thomas A.'
'Sharma, Shalini'
'Phomphrai, Khamphee'
'Novstrup, Krista A.'
'Fenwick, Andrew E.'
'Fanwick, Phillip E.'
'Medvedev, Grigori A.'
'Abu-Omar, Mahdi M.'
'Delgass, W. Nicholas'
'Thomson, Kendall T.'
'Caruthers, James M.'
_publ_section_title
;
 Quantitative Effects of Ion Pairing and Sterics on Chain Propagation
 Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO
 Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5504
_journal_paper_doi               10.1021/om8004993
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C24 H37 Br1 O1 Ti1'
_chemical_formula_sum            'C24 H37 Br O Ti'
_chemical_formula_weight         469.37
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.449(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.9821(9)
_cell_length_b                   9.0983(4)
_cell_length_c                   16.4350(7)
_cell_measurement_reflns_used    24234
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4833.7(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24234
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.4970
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Otwinowski_&_Minor,_1997
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0645P)²+3.6799P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                4105
_reflns_number_total             5707
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            om8004993_si_003.cif
_cod_data_source_block           KP9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C24 H37 Br1 O1 Ti1'
_cod_database_code               4071981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br(24) Br 0.227113(10) 0.26662(4) -0.30113(2) 0.04731(13) Uani 1 1 d .
Ti Ti 0.088707(13) 0.14191(5) 0.02540(3) 0.02250(12) Uani 1 1 d .
O(2) O 0.12274(5) 0.1622(2) -0.04725(11) 0.0255(4) Uani 1 1 d .
C(1) C 0.12635(9) 0.2044(4) 0.15668(18) 0.0398(7) Uani 1 1 d .
C(2) C 0.12310(9) 0.3312(4) 0.10753(19) 0.0381(7) Uani 1 1 d .
C(3) C 0.08098(9) 0.3718(3) 0.08742(17) 0.0319(6) Uani 1 1 d .
C(4) C 0.05864(8) 0.2691(3) 0.12677(17) 0.0293(6) Uani 1 1 d .
C(5) C 0.08676(9) 0.1660(3) 0.16913(17) 0.0340(6) Uani 1 1 d .
C(11) C 0.16640(12) 0.1261(6) 0.1934(2) 0.0782(15) Uani 1 1 d .
C(12) C 0.15794(12) 0.4123(5) 0.0799(3) 0.0719(14) Uani 1 1 d .
C(13) C 0.06220(14) 0.5020(4) 0.0383(2) 0.0585(10) Uani 1 1 d .
C(14) C 0.01311(10) 0.2754(5) 0.1278(2) 0.0538(9) Uani 1 1 d .
C(15) C 0.07704(15) 0.0472(4) 0.2260(2) 0.0643(11) Uani 1 1 d .
C(21) C 0.14824(7) 0.1961(3) -0.09986(15) 0.0226(5) Uani 1 1 d .
C(22) C 0.18564(8) 0.1184(3) -0.09327(16) 0.0244(5) Uani 1 1 d .
C(23) C 0.20931(8) 0.1438(3) -0.15316(17) 0.0289(6) Uani 1 1 d .
C(24) C 0.19609(9) 0.2444(3) -0.21548(17) 0.0306(6) Uani 1 1 d .
C(25) C 0.16082(8) 0.3269(3) -0.21877(17) 0.0308(6) Uani 1 1 d .
C(26) C 0.13635(8) 0.3059(3) -0.15998(16) 0.0264(5) Uani 1 1 d .
C(31) C 0.09142(9) -0.0894(3) 0.04958(19) 0.0336(6) Uani 1 1 d .
C(41) C 0.02741(6) 0.1550(3) -0.05661(15) 0.0202(5) Uani 1 1 d .
C(221) C 0.18277(10) -0.1461(3) -0.0540(2) 0.0407(7) Uani 1 1 d .
C(222) C 0.19831(8) 0.0063(3) -0.02465(16) 0.0284(6) Uani 1 1 d .
C(223) C 0.24514(9) 0.0039(4) 0.0092(2) 0.0434(8) Uani 1 1 d .
C(261) C 0.10761(11) 0.5621(3) -0.1629(2) 0.0478(8) Uani 1 1 d .
C(262) C 0.09784(8) 0.3980(3) -0.16170(18) 0.0313(6) Uani 1 1 d .
C(263) C 0.06346(10) 0.3579(4) -0.2343(2) 0.0536(9) Uani 1 1 d .
H(23) H 0.2345 0.0919 -0.1511 0.035 Uiso 1 1 calc R
H(25) H 0.1532 0.3982 -0.2613 0.037 Uiso 1 1 calc R
H(11A) H 0.1866 0.1424 0.1578 0.117 Uiso 1 1 calc R
H(11B) H 0.1611 0.0205 0.1969 0.117 Uiso 1 1 calc R
H(11C) H 0.1774 0.1648 0.2490 0.117 Uiso 1 1 calc R
H(12A) H 0.1722 0.4747 0.1253 0.108 Uiso 1 1 calc R
H(12B) H 0.1467 0.4735 0.0316 0.108 Uiso 1 1 calc R
H(12C) H 0.1775 0.3412 0.0649 0.108 Uiso 1 1 calc R
H(13A) H 0.0842 0.5661 0.0266 0.088 Uiso 1 1 calc R
H(13B) H 0.0450 0.5565 0.0701 0.088 Uiso 1 1 calc R
H(13C) H 0.0451 0.4686 -0.0141 0.088 Uiso 1 1 calc R
H(14A) H 0.0026 0.1755 0.1321 0.081 Uiso 1 1 calc R
H(14B) H -0.0017 0.3210 0.0764 0.081 Uiso 1 1 calc R
H(14C) H 0.0088 0.3336 0.1755 0.081 Uiso 1 1 calc R
H(15A) H 0.0977 -0.0311 0.2301 0.096 Uiso 1 1 calc R
H(15B) H 0.0495 0.0067 0.2038 0.096 Uiso 1 1 calc R
H(15C) H 0.0775 0.0886 0.2813 0.096 Uiso 1 1 calc R
H(222) H 0.1846 0.0344 0.0222 0.034 Uiso 1 1 calc R
H(22A) H 0.1527 -0.1430 -0.0739 0.061 Uiso 1 1 calc R
H(22B) H 0.1894 -0.2158 -0.0078 0.061 Uiso 1 1 calc R
H(22C) H 0.1962 -0.1777 -0.0993 0.061 Uiso 1 1 calc R
H(22D) H 0.2593 -0.0331 -0.0338 0.065 Uiso 1 1 calc R
H(22E) H 0.2512 -0.0605 0.0579 0.065 Uiso 1 1 calc R
H(22F) H 0.2548 0.1037 0.0251 0.065 Uiso 1 1 calc R
H(262) H 0.0876 0.3772 -0.1095 0.038 Uiso 1 1 calc R
H(26A) H 0.1308 0.5852 -0.1174 0.072 Uiso 1 1 calc R
H(26B) H 0.0832 0.6189 -0.1562 0.072 Uiso 1 1 calc R
H(26C) H 0.1151 0.5876 -0.2160 0.072 Uiso 1 1 calc R
H(26D) H 0.0727 0.3763 -0.2865 0.080 Uiso 1 1 calc R
H(26E) H 0.0390 0.4180 -0.2325 0.080 Uiso 1 1 calc R
H(26F) H 0.0565 0.2537 -0.2308 0.080 Uiso 1 1 calc R
H(31A) H 0.0882 -0.1431 -0.0030 0.050 Uiso 1 1 calc R
H(31B) H 0.0691 -0.1171 0.0780 0.050 Uiso 1 1 calc R
H(31C) H 0.1182 -0.1140 0.0848 0.050 Uiso 1 1 calc R
H(41A) H 0.0211 0.2577 -0.0721 0.030 Uiso 1 1 calc R
H(41B) H 0.0065 0.1164 -0.0275 0.030 Uiso 1 1 calc R
H(41C) H 0.0274 0.0967 -0.1068 0.030 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_radius_bond
Br 1.14
Ti 1.32
O 0.73
C 0.77
H 0.32
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) Ti C(31) 102.43(10)
O(2) Ti C(41) 101.89(9)
C(31) Ti C(41) 99.58(11)
O(2) Ti C(1) 107.46(10)
C(31) Ti C(1) 94.19(12)
C(41) Ti C(1) 143.93(10)
O(2) Ti C(2) 90.70(9)
C(31) Ti C(2) 128.28(12)
C(41) Ti C(2) 126.55(11)
C(1) Ti C(2) 34.86(12)
O(2) Ti C(3) 109.24(9)
C(31) Ti C(3) 142.61(11)
C(41) Ti C(3) 92.97(10)
C(1) Ti C(3) 57.93(11)
C(2) Ti C(3) 34.95(11)
O(2) Ti C(5) 142.07(10)
C(31) Ti C(5) 85.12(11)
C(41) Ti C(5) 113.56(10)
C(1) Ti C(5) 34.61(11)
C(2) Ti C(5) 57.73(11)
C(3) Ti C(5) 57.66(10)
O(2) Ti C(4) 143.89(9)
C(31) Ti C(4) 110.69(10)
C(41) Ti C(4) 86.73(9)
C(1) Ti C(4) 57.20(10)
C(2) Ti C(4) 57.57(10)
C(3) Ti C(4) 34.75(9)
C(5) Ti C(4) 34.10(10)
C(21) O(2) Ti 172.70(17)
C(2) C(1) C(5) 108.8(3)
C(2) C(1) C(11) 125.3(3)
C(5) C(1) C(11) 125.9(4)
C(2) C(1) Ti 72.66(16)
C(5) C(1) Ti 74.64(17)
C(11) C(1) Ti 120.9(2)
C(1) C(2) C(3) 108.0(3)
C(1) C(2) C(12) 126.9(3)
C(3) C(2) C(12) 125.1(3)
C(1) C(2) Ti 72.48(17)
C(3) C(2) Ti 73.47(15)
C(12) C(2) Ti 119.8(2)
C(2) C(3) C(4) 107.2(3)
C(2) C(3) C(13) 128.0(3)
C(4) C(3) C(13) 124.7(3)
C(2) C(3) Ti 71.58(16)
C(4) C(3) Ti 74.02(15)
C(13) C(3) Ti 122.4(2)
C(5) C(4) C(3) 108.3(3)
C(5) C(4) C(14) 125.6(3)
C(3) C(4) C(14) 126.0(3)
C(5) C(4) Ti 72.44(16)
C(3) C(4) Ti 71.23(15)
C(14) C(4) Ti 125.2(2)
C(4) C(5) C(1) 107.7(3)
C(4) C(5) C(15) 126.0(3)
C(1) C(5) C(15) 126.0(3)
C(4) C(5) Ti 73.45(16)
C(1) C(5) Ti 70.75(16)
C(15) C(5) Ti 126.9(2)
O(2) C(21) C(26) 119.2(2)
O(2) C(21) C(22) 118.8(2)
C(26) C(21) C(22) 122.0(2)
C(23) C(22) C(21) 117.9(2)
C(23) C(22) C(222) 121.8(2)
C(21) C(22) C(222) 120.2(2)
C(24) C(23) C(22) 119.8(2)
C(25) C(24) C(23) 122.1(3)
C(25) C(24) Br(24) 119.1(2)
C(23) C(24) Br(24) 118.8(2)
C(24) C(25) C(26) 120.1(3)
C(25) C(26) C(21) 117.8(2)
C(25) C(26) C(262) 120.7(2)
C(21) C(26) C(262) 121.4(2)
C(22) C(222) C(221) 110.5(2)
C(22) C(222) C(223) 112.9(2)
C(221) C(222) C(223) 110.7(3)
C(26) C(262) C(263) 112.0(2)
C(26) C(262) C(261) 111.2(2)
C(263) C(262) C(261) 110.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br(24) C(24) 1.908(3)
Ti O(2) 1.8034(18)
Ti C(31) 2.140(3)
Ti C(41) 2.199(2)
Ti C(1) 2.336(3)
Ti C(2) 2.338(3)
Ti C(3) 2.363(3)
Ti C(5) 2.386(3)
Ti C(4) 2.399(3)
O(2) C(21) 1.356(3)
C(1) C(2) 1.400(5)
C(1) C(5) 1.405(4)
C(1) C(11) 1.517(5)
C(2) C(3) 1.412(4)
C(2) C(12) 1.509(4)
C(3) C(4) 1.422(4)
C(3) C(13) 1.497(4)
C(4) C(5) 1.403(4)
C(4) C(14) 1.506(4)
C(5) C(15) 1.505(4)
C(21) C(26) 1.405(4)
C(21) C(22) 1.407(4)
C(22) C(23) 1.392(4)
C(22) C(222) 1.516(4)
C(23) C(24) 1.378(4)
C(24) C(25) 1.377(4)
C(25) C(26) 1.390(4)
C(26) C(262) 1.517(4)
C(221) C(222) 1.524(4)
C(222) C(223) 1.534(4)
C(261) C(262) 1.529(4)
C(262) C(263) 1.518(4)
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
O(2) Ti C(1) C(2) 64.59(19)
C(31) Ti C(1) C(2) 169.02(18)
C(41) Ti C(1) C(2) -78.4(3)
C(3) Ti C(1) C(2) -37.56(17)
C(5) Ti C(1) C(2) -115.8(3)
C(4) Ti C(1) C(2) -79.00(19)
O(2) Ti C(1) C(5) -179.58(17)
C(31) Ti C(1) C(5) -75.15(19)
C(41) Ti C(1) C(5) 37.4(3)
C(2) Ti C(1) C(5) 115.8(3)
C(3) Ti C(1) C(5) 78.26(19)
C(4) Ti C(1) C(5) 36.82(17)
O(2) Ti C(1) C(11) -56.6(4)
C(31) Ti C(1) C(11) 47.8(3)
C(41) Ti C(1) C(11) 160.4(3)
C(2) Ti C(1) C(11) -121.2(4)
C(3) Ti C(1) C(11) -158.8(4)
C(5) Ti C(1) C(11) 123.0(4)
C(4) Ti C(1) C(11) 159.8(4)
C(5) C(1) C(2) C(3) -1.1(3)
C(11) C(1) C(2) C(3) -178.6(3)
Ti C(1) C(2) C(3) 65.4(2)
C(5) C(1) C(2) C(12) 179.0(3)
C(11) C(1) C(2) C(12) 1.5(5)
Ti C(1) C(2) C(12) -114.5(3)
C(5) C(1) C(2) Ti -66.5(2)
C(11) C(1) C(2) Ti 116.0(3)
O(2) Ti C(2) C(1) -120.49(18)
C(31) Ti C(2) C(1) -14.0(2)
C(41) Ti C(2) C(1) 134.11(18)
C(3) Ti C(2) C(1) 115.6(3)
C(5) Ti C(2) C(1) 37.20(17)
C(4) Ti C(2) C(1) 77.82(19)
O(2) Ti C(2) C(3) 123.90(18)
C(31) Ti C(2) C(3) -129.61(18)
C(41) Ti C(2) C(3) 18.5(2)
C(1) Ti C(2) C(3) -115.6(3)
C(5) Ti C(2) C(3) -78.41(18)
C(4) Ti C(2) C(3) -37.79(16)
O(2) Ti C(2) C(12) 2.5(3)
C(31) Ti C(2) C(12) 109.0(3)
C(41) Ti C(2) C(12) -102.9(3)
C(1) Ti C(2) C(12) 123.0(4)
C(3) Ti C(2) C(12) -121.4(4)
C(5) Ti C(2) C(12) 160.2(4)
C(4) Ti C(2) C(12) -159.2(4)
C(1) C(2) C(3) C(4) 1.2(3)
C(12) C(2) C(3) C(4) -178.8(3)
Ti C(2) C(3) C(4) 65.97(19)
C(1) C(2) C(3) C(13) 178.1(3)
C(12) C(2) C(3) C(13) -2.0(5)
Ti C(2) C(3) C(13) -117.2(3)
C(1) C(2) C(3) Ti -64.7(2)
C(12) C(2) C(3) Ti 115.2(3)
O(2) Ti C(3) C(2) -61.53(19)
C(31) Ti C(3) C(2) 84.8(2)
C(41) Ti C(3) C(2) -165.21(18)
C(1) Ti C(3) C(2) 37.46(19)
C(5) Ti C(3) C(2) 78.62(19)
C(4) Ti C(3) C(2) 114.9(3)
O(2) Ti C(3) C(4) -176.38(16)
C(31) Ti C(3) C(4) -30.1(3)
C(41) Ti C(3) C(4) 79.94(17)
C(1) Ti C(3) C(4) -77.39(18)
C(2) Ti C(3) C(4) -114.9(3)
C(5) Ti C(3) C(4) -36.23(16)
O(2) Ti C(3) C(13) 62.3(3)
C(31) Ti C(3) C(13) -151.4(3)
C(41) Ti C(3) C(13) -41.3(3)
C(1) Ti C(3) C(13) 161.3(3)
C(2) Ti C(3) C(13) 123.9(4)
C(5) Ti C(3) C(13) -157.5(3)
C(4) Ti C(3) C(13) -121.3(3)
C(2) C(3) C(4) C(5) -0.9(3)
C(13) C(3) C(4) C(5) -177.9(3)
Ti C(3) C(4) C(5) 63.4(2)
C(2) C(3) C(4) C(14) 175.3(3)
C(13) C(3) C(4) C(14) -1.7(5)
Ti C(3) C(4) C(14) -120.4(3)
C(2) C(3) C(4) Ti -64.34(19)
C(13) C(3) C(4) Ti 118.7(3)
O(2) Ti C(4) C(5) -111.3(2)
C(31) Ti C(4) C(5) 44.0(2)
C(41) Ti C(4) C(5) 142.97(18)
C(1) Ti C(4) C(5) -37.38(18)
C(2) Ti C(4) C(5) -79.04(19)
C(3) Ti C(4) C(5) -117.1(2)
O(2) Ti C(4) C(3) 5.8(2)
C(31) Ti C(4) C(3) 161.02(17)
C(41) Ti C(4) C(3) -99.97(17)
C(1) Ti C(4) C(3) 79.67(19)
C(2) Ti C(4) C(3) 38.01(18)
C(5) Ti C(4) C(3) 117.1(2)
O(2) Ti C(4) C(14) 127.1(3)
C(31) Ti C(4) C(14) -77.6(3)
C(41) Ti C(4) C(14) 21.4(3)
C(1) Ti C(4) C(14) -159.0(3)
C(2) Ti C(4) C(14) 159.3(3)
C(3) Ti C(4) C(14) 121.3(3)
C(5) Ti C(4) C(14) -121.6(3)
C(3) C(4) C(5) C(1) 0.3(3)
C(14) C(4) C(5) C(1) -175.9(3)
Ti C(4) C(5) C(1) 62.9(2)
C(3) C(4) C(5) C(15) 173.5(3)
C(14) C(4) C(5) C(15) -2.7(5)
Ti C(4) C(5) C(15) -123.9(3)
C(3) C(4) C(5) Ti -62.62(19)
C(14) C(4) C(5) Ti 121.1(3)
C(2) C(1) C(5) C(4) 0.5(3)
C(11) C(1) C(5) C(4) 178.0(3)
Ti C(1) C(5) C(4) -64.7(2)
C(2) C(1) C(5) C(15) -172.7(3)
C(11) C(1) C(5) C(15) 4.8(5)
Ti C(1) C(5) C(15) 122.1(3)
C(2) C(1) C(5) Ti 65.2(2)
C(11) C(1) C(5) Ti -117.3(3)
O(2) Ti C(5) C(4) 116.68(19)
C(31) Ti C(5) C(4) -139.32(18)
C(41) Ti C(5) C(4) -40.99(19)
C(1) Ti C(5) C(4) 116.0(3)
C(2) Ti C(5) C(4) 78.56(19)
C(3) Ti C(5) C(4) 36.93(17)
O(2) Ti C(5) C(1) 0.6(3)
C(31) Ti C(5) C(1) 104.6(2)
C(41) Ti C(5) C(1) -157.02(18)
C(2) Ti C(5) C(1) -37.48(19)
C(3) Ti C(5) C(1) -79.1(2)
C(4) Ti C(5) C(1) -116.0(3)
O(2) Ti C(5) C(15) -120.4(3)
C(31) Ti C(5) C(15) -16.4(3)
C(41) Ti C(5) C(15) 81.9(3)
C(1) Ti C(5) C(15) -121.1(4)
C(2) Ti C(5) C(15) -158.6(3)
C(3) Ti C(5) C(15) 159.8(3)
C(4) Ti C(5) C(15) 122.9(4)
O(2) C(21) C(22) C(23) 173.4(2)
C(26) C(21) C(22) C(23) -5.7(4)
O(2) C(21) C(22) C(222) -4.1(4)
C(26) C(21) C(22) C(222) 176.8(2)
C(21) C(22) C(23) C(24) 1.1(4)
C(222) C(22) C(23) C(24) 178.6(2)
C(22) C(23) C(24) C(25) 3.0(4)
C(22) C(23) C(24) Br(24) -175.6(2)
C(23) C(24) C(25) C(26) -2.6(4)
Br(24) C(24) C(25) C(26) 176.0(2)
C(24) C(25) C(26) C(21) -1.9(4)
C(24) C(25) C(26) C(262) 178.8(3)
O(2) C(21) C(26) C(25) -173.0(2)
C(22) C(21) C(26) C(25) 6.0(4)
O(2) C(21) C(26) C(262) 6.3(4)
C(22) C(21) C(26) C(262) -174.6(2)
C(23) C(22) C(222) C(221) -85.9(3)
C(21) C(22) C(222) C(221) 91.6(3)
C(23) C(22) C(222) C(223) 38.6(4)
C(21) C(22) C(222) C(223) -143.9(3)
C(25) C(26) C(262) C(263) 71.1(4)
C(21) C(26) C(262) C(263) -108.2(3)
C(25) C(26) C(262) C(261) -53.1(4)
C(21) C(26) C(262) C(261) 127.6(3)
