#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:50:31 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/87/7118744.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_7118744
loop_
_publ_author_name
'Ryan, Jason D.'
'Gagnon, Kevin J.'
'Teat, Simon J.'
'McIntosh, Ruaraidh D.'
_publ_section_title
;
 Flexible macrocycles as versatile supports for catalytically active metal
 clusters.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9071
_journal_page_last               9073
_journal_paper_doi               10.1039/c6cc00478d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C186 H218 O30 Ti8, 4(C), 4(C3 H6 O), 2(C3 O), 2(C2 H3 O)'
_chemical_formula_sum            'C200 H254 O24 Ti8'
_chemical_formula_weight         3425.23
_chemical_name_systematic        C212H252O38Ti8
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.407(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.023(3)
_cell_length_b                   18.0435(14)
_cell_length_c                   30.746(2)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.35
_cell_volume                     23209(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2117
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19092
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         0.97
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.858
_refine_diff_density_min         -2.825
_refine_diff_density_rms         0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         19092
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      3.159
_refine_ls_R_factor_all          0.5505
_refine_ls_R_factor_gt           0.4271
_refine_ls_shift/su_max          35.183
_refine_ls_shift/su_mean         0.534
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7964
_refine_ls_wR_factor_ref         0.8408
_reflns_number_gt                7058
_reflns_number_total             19092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00478d2.cif
_cod_data_source_block           titbc8
_cod_depositor_comments
'Adding full bibliography for 7118743--7118745.cif.'
_cod_database_code               7118744
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Shared sites
{C64, C64A}
{C63A, C63}
3. Restrained distances
 C3AA-C7AA
 1.54 with sigma of 0.02
 C8AA-C7AA
 1.54 with sigma of 0.02
 C9AA-C7AA
 1.54 with sigma of 0.02
 C7AA-C2AA
 1.54 with sigma of 0.02
 C7AA-C8
 1.54 with sigma of 0.02
 C7AA-C1AA
 1.54 with sigma of 0.02
 C21-C22
 1.54 with sigma of 0.02
 C21-C24
 1.54 with sigma of 0.02
 C35-C37
 1.54 with sigma of 0.02
 C35-C38
 1.54 with sigma of 0.02
 C35-C36
 1.54 with sigma of 0.02
 C46-C48
 1.54 with sigma of 0.02
 C46-C47
 1.54 with sigma of 0.02
 C46-C49
 1.54 with sigma of 0.02
 C61-C62
 1.54 with sigma of 0.02
 C61-C63
 1.54 with sigma of 0.02
 C60-C63
 1.54 with sigma of 0.02
 C61-C64
 1.54 with sigma of 0.02
 C60-C64
 1.54 with sigma of 0.02
 C73-C75
 1.54 with sigma of 0.02
 C73-C76
 1.54 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.02
 C84-C89
 1.54 with sigma of 0.02
 C84-C87
 1.54 with sigma of 0.02
 C84-C85
 1.54 with sigma of 0.02
 C100-C98
 1.54 with sigma of 0.02
 C101-C98
 1.54 with sigma of 0.02
 C21-C23
 1.54 with sigma of 0.02
 C89-C84 = C87-C84 = C85-C84
 1.45 with sigma of 0.02
 C89-C84 = C87-C84 = C85-C84 = C75-C73 = C76-C73 = C74-C73 = C98-C100 = C99-
 C98 = C98-C101 = C36-C35 = C38-C35 = C37-C35 = C23-C21 = C24-C21 = C22-C21 =
 C8AA-C7AA = C8-C7AA = C3AA-C7AA = C7AA-C1AA = C7AA-C9AA = C2AA-C7AA = C64-C61 =
  C62-C61 = C49-C46 = C48-C46 = C47-C46 = C65-C60 = C63-C61
 1.54 with sigma of 0.02
 C87A-C84 = C89A-C84 = C85A-C84
 1.54 with sigma of 0.02
 C24-C21 = C22-C21 = C23-C21
 1.54 with sigma of 0.02
 C209-O208
 1.23 with sigma of 0.02
 O212-C214
 1.23 with sigma of 0.02
 O200-C201
 1.23 with sigma of 0.02
 O204-C206
 1.23 with sigma of 0.02
 O7-H7
 0.87 with sigma of 0.01
 C85A-C89A
 2.54 with sigma of 0.04
 C89A-C87A
 2.54 with sigma of 0.04
 C87A-C85A
 2.54 with sigma of 0.04
 C89-C87
 2.54 with sigma of 0.04
 C87-C85
 2.54 with sigma of 0.04
 C85-C89
 2.54 with sigma of 0.04
 C202-C203
 2.54 with sigma of 0.04
 C202-O200
 2.54 with sigma of 0.04
 O200-C203
 2.54 with sigma of 0.04
 O204-C207
 2.54 with sigma of 0.04
 C207-C205
 2.54 with sigma of 0.04
 C205-O204
 2.54 with sigma of 0.04
 O208-C210
 2.54 with sigma of 0.04
 C211-O208
 2.54 with sigma of 0.04
 C210-C211
 2.54 with sigma of 0.04
 C23-C24
 2.54 with sigma of 0.04
 C85-C87
 2.54 with sigma of 0.04
 C89-C87
 2.54 with sigma of 0.04
 C85-C89
 2.54 with sigma of 0.04
 C89A-C87
 2.54 with sigma of 0.04
 C85-C87A
 2.54 with sigma of 0.04
 C85A-C89
 2.54 with sigma of 0.04
 C83-H7
 1.870047 with sigma of 0.02
 Ti4-H7
 2.160204 with sigma of 0.02
 C89A-C87 \\sim C87A-C85 \\sim C85A-C89
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C2AA) = Uanis(C3AA) = Uanis(C8) = Uanis(C8AA) = Uanis(C1AA) = Uanis(C9AA)
Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C57)
Uanis(C73) = Uanis(C74) = Uanis(C75) = Uanis(C76)
Uanis(C37) = Uanis(C38) = Uanis(C36) = Uanis(C35)
Uanis(C46) = Uanis(C48) = Uanis(C47) = Uanis(C49)
Uanis(C62) = Uanis(C61) = Uanis(C60) = Uanis(C65) = Uanis(C64) = Uanis(C64A) =
Uanis(C63) = Uanis(C63A)
Uanis(C203) = Uanis(C201) = Uanis(C202) = Uanis(O200)
Uanis(C213) = Uanis(C214) = Uanis(C215) = Uanis(O212)
Uanis(O204) = Uanis(C206) = Uanis(C205) = Uanis(C207)
Uanis(C211) = Uanis(C209) = Uanis(O208) = Uanis(C210)
Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C21)
Uanis(C85) = Uanis(C87A) = Uanis(C85A) = Uanis(C84) = Uanis(C87) = Uanis(C89A)
= Uanis(C89)
5. Others
 Fixed Sof: C3AA(0.25) H3AA(0.25) H3AB(0.25) H3AC(0.25) C8AA(0.25) H8AA(0.25)
 H8AB(0.25) H8AC(0.25) C9AA(0.25) H9AA(0.25) H9AB(0.25) H9AC(0.25) C2AA(0.75)
 H2AA(0.75) H2AB(0.75) H2AC(0.75) C8(0.75) H8A(0.75) H8B(0.75) H8C(0.75)
 C1AA(0.75) H1AA(0.75) H1AB(0.75) H1AC(0.75) C52(0.5) H52(0.5) C53(0.5)
 H53(0.5) C54(0.5) C55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C61(0.5)
 C60(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C63(0.5) C64(0.5) C89(0.5)
 C87(0.5) C85(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C85A(0.5) C87A(0.5)
 C89A(0.5) C64A(0.5) H64D(0.5) H64E(0.5) H64F(0.5) H64A(0.5) H64B(0.5)
 H64C(0.5) C63A(0.5) H63D(0.5) H63E(0.5) H63F(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C39(H39A,H39B), C50(H50A,H50B), C66(H66A,
 H66B), C77(H77A,H77B), C91(H91A,H91B), C102(H10G,H10H), C103(H10I,H10J),
 C104(H10K,H10L)
6.b Me refined with riding coordinates:
 C64A(H64D,H64E,H64F), C64A(H64A,H64B,H64C), C63A(H63D,H63E,H63F), C63A(H63A,
 H63B,H63C)
6.c Aromatic/amide H refined with riding coordinates:
 C5AA(H5AA), C12(H12), C16(H16), C18(H18), C30(H30), C32(H32), C41(H41),
 C43(H43), C52(H52), C53(H53), C56(H56), C57(H57), C68(H68), C70(H70), C79(H79),
  C81(H81), C93(H93), C95(H95)
6.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C8AA(H8AA,H8AB,H8AC), C9AA(H9AA,H9AB,H9AC), C2AA(H2AA,
 H2AB,H2AC), C8(H8A,H8B,H8C), C1AA(H1AA,H1AB,H1AC), C22(H22A,H22B,H22C),
 C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C62(H62A,
 H62B,H62C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C74(H74A,H74B,H74C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C105(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C23(H23A,H23B,H23C), C99(H99A,H99B,H99C),
 C65(H65A,H65B,H65C), C205(H20A,H20B,H20C), C210(H21A,H21B,H21C), C207(H20D,
 H20E,H20F), C203(H20G,H20H,H20I), C202(H20J,H20K,H20L)
;
_olex2_exptl_crystal_mounting_method 'Mounted upon a loop using paratone oil.'
_olex2_submission_original_sample_id TiTBC8
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.59594(18) 0.3992(4) 0.7739(2) 0.0194(19) Uani 1 1 d . . .
O0AA O 0.5759(7) 0.3098(14) 0.7900(9) 0.024(7) Uani 1 1 d . . .
C0AA C 0.5911(11) 0.244(2) 0.7907(13) 0.019(10) Uani 1 1 d . . .
C3AA C 0.647(8) -0.032(14) 0.774(5) 0.10(2) Uani 0.25 1 d PD A 1
H3AA H 0.6603 -0.0702 0.7898 0.150 Uiso 0.25 1 calc PR A 1
H3AB H 0.6604 -0.0017 0.7567 0.150 Uiso 0.25 1 calc PR A 1
H3AC H 0.6301 -0.0557 0.7552 0.150 Uiso 0.25 1 calc PR A 1
C8AA C 0.607(6) -0.034(15) 0.830(10) 0.10(2) Uani 0.25 1 d PD A 1
H8AA H 0.6044 -0.0162 0.8599 0.150 Uiso 0.25 1 calc PR A 1
H8AB H 0.6163 -0.0844 0.8323 0.150 Uiso 0.25 1 calc PR A 1
H8AC H 0.5869 -0.0344 0.8126 0.150 Uiso 0.25 1 calc PR A 1
C9AA C 0.662(6) 0.017(15) 0.849(6) 0.10(2) Uani 0.25 1 d PD A 1
H9AA H 0.6751 -0.0273 0.8460 0.150 Uiso 0.25 1 calc PR A 1
H9AB H 0.6532 0.0154 0.8777 0.150 Uiso 0.25 1 calc PR A 1
H9AC H 0.6753 0.0613 0.8477 0.150 Uiso 0.25 1 calc PR A 1
Ti2 Ti 0.56913(18) 0.5676(4) 0.7588(2) 0.0126(18) Uani 1 1 d . . .
O2 O 0.6020(6) 0.4274(15) 0.8376(8) 0.018(7) Uani 1 1 d . A .
C4AA C 0.5883(11) 0.193(2) 0.7617(15) 0.018(11) Uani 1 1 d . . .
Ti3 Ti 0.50897(17) 0.6004(4) 0.7022(2) 0.0127(18) Uani 1 1 d . . .
O3 O 0.6118(6) 0.5178(14) 0.7640(9) 0.012(6) Uani 1 1 d . A .
C5AA C 0.5998(10) 0.124(3) 0.7653(17) 0.031(12) Uani 1 1 d . . .
H5AA H 0.5966 0.0913 0.7409 0.037 Uiso 1 1 calc R . .
Ti4 Ti 0.54277(17) 0.4473(4) 0.6974(2) 0.0131(18) Uani 1 1 d D . .
O4 O 0.5884(7) 0.6526(15) 0.7463(9) 0.023(7) Uani 1 1 d . A .
C6AA C 0.6168(13) 0.097(3) 0.8048(19) 0.043(16) Uani 1 1 d . A .
O5 O 0.5165(6) 0.7010(13) 0.6973(8) 0.015(6) Uani 1 1 d . . .
C7AA C 0.6316(9) 0.019(2) 0.8088(12) 0.018(10) Uani 1 1 d D . .
O6 O 0.4878(6) 0.5899(13) 0.6446(7) 0.016(6) Uani 1 1 d . . .
C2AA C 0.655(2) 0.019(5) 0.772(3) 0.10(2) Uani 0.75 1 d PD A 2
H2AA H 0.6495 -0.0225 0.7521 0.150 Uiso 0.75 1 calc PR A 2
H2AB H 0.6768 0.0149 0.7847 0.150 Uiso 0.75 1 calc PR A 2
H2AC H 0.6521 0.0658 0.7553 0.150 Uiso 0.75 1 calc PR A 2
O7 O 0.5457(8) 0.4490(13) 0.6391(8) 0.019(7) Uani 1 1 d D . .
H7 H 0.538(5) 0.405(5) 0.6314(17) 0.028 Uiso 1 1 d D . .
O8 O 0.5795(7) 0.3775(14) 0.7078(9) 0.019(7) Uani 1 1 d . . .
C8 C 0.6083(17) -0.045(3) 0.797(3) 0.10(2) Uani 0.75 1 d PD A 2
H8A H 0.5887 -0.0383 0.8113 0.150 Uiso 0.75 1 calc PR A 2
H8B H 0.6184 -0.0923 0.8063 0.150 Uiso 0.75 1 calc PR A 2
H8C H 0.6029 -0.0464 0.7650 0.150 Uiso 0.75 1 calc PR A 2
O9 O 0.6341(6) 0.3740(14) 0.7647(8) 0.014(7) Uani 1 1 d . . .
O10 O 0.5550(6) 0.4550(13) 0.7608(8) 0.020(6) Uani 1 1 d . . .
C1AA C 0.639(3) 0.011(5) 0.8587(14) 0.10(2) Uani 0.75 1 d PD A 2
H1AA H 0.6334 -0.0388 0.8677 0.150 Uiso 0.75 1 calc PR A 2
H1AB H 0.6272 0.0479 0.8737 0.150 Uiso 0.75 1 calc PR A 2
H1AC H 0.6623 0.0187 0.8663 0.150 Uiso 0.75 1 calc PR A 2
O11 O 0.5743(6) 0.5577(14) 0.8284(9) 0.017(7) Uani 1 1 d . . .
O12 O 0.4697(6) 0.6055(13) 0.7317(9) 0.020(6) Uani 1 1 d . . .
C12 C 0.6166(11) 0.148(2) 0.8426(15) 0.028(12) Uani 1 1 d . . .
H12 H 0.6250 0.1333 0.8711 0.034 Uiso 1 1 calc R A .
O13 O 0.5523(6) 0.5541(14) 0.6993(8) 0.018(6) Uani 1 1 d . . .
C13 C 0.6036(11) 0.218(2) 0.8344(15) 0.025(12) Uani 1 1 d . A .
O14 O 0.5005(6) 0.4850(14) 0.7041(8) 0.013(6) Uani 1 1 d . . .
C14 C 0.6029(12) 0.278(3) 0.8736(15) 0.041(13) Uani 1 1 d . . .
H14A H 0.6034 0.2510 0.9017 0.049 Uiso 1 1 calc R A .
H14B H 0.5827 0.3061 0.8696 0.049 Uiso 1 1 calc R . .
O15 O 0.5167(7) 0.3454(15) 0.6991(11) 0.032(8) Uani 1 1 d . . .
C15 C 0.6294(11) 0.329(2) 0.8753(13) 0.024(11) Uani 1 1 d . A .
C16 C 0.6621(12) 0.301(3) 0.8958(17) 0.054(15) Uani 1 1 d . . .
H16 H 0.6644 0.2503 0.9043 0.065 Uiso 1 1 calc R A .
C17 C 0.6878(10) 0.348(2) 0.9019(12) 0.019(10) Uani 1 1 d . A .
C18 C 0.6846(11) 0.420(3) 0.8860(17) 0.028(13) Uani 1 1 d . . .
H18 H 0.7017 0.4543 0.8900 0.033 Uiso 1 1 calc R A .
C19 C 0.6523(12) 0.440(3) 0.8614(14) 0.024(12) Uani 1 1 d . A .
C20 C 0.6294(12) 0.404(2) 0.8594(12) 0.017(11) Uani 1 1 d . . .
C21 C 0.7184(14) 0.330(3) 0.918(3) 0.12(2) Uani 1 1 d D . .
C22 C 0.7208(18) 0.249(4) 0.936(4) 0.12(2) Uani 1 1 d D A .
H22A H 0.7153 0.2487 0.9664 0.187 Uiso 1 1 calc R . .
H22B H 0.7427 0.2310 0.9352 0.187 Uiso 1 1 calc R . .
H22C H 0.7060 0.2172 0.9182 0.187 Uiso 1 1 calc R . .
C24 C 0.7462(16) 0.345(4) 0.889(3) 0.12(2) Uani 1 1 d D A .
H24A H 0.7374 0.3575 0.8596 0.187 Uiso 1 1 calc R . .
H24B H 0.7595 0.3004 0.8885 0.187 Uiso 1 1 calc R . .
H24C H 0.7592 0.3861 0.9017 0.187 Uiso 1 1 calc R . .
C28 C 0.6524(11) 0.526(2) 0.8463(12) 0.030(11) Uani 1 1 d . . .
H28A H 0.6670 0.5537 0.8677 0.036 Uiso 1 1 calc R A .
H28B H 0.6307 0.5464 0.8482 0.036 Uiso 1 1 calc R . .
C29 C 0.6615(12) 0.542(3) 0.8034(18) 0.058(16) Uani 1 1 d . A .
C30 C 0.6939(10) 0.5526(15) 0.7986(17) 0.033(13) Uani 1 1 d . . .
H30 H 0.7076 0.5409 0.8241 0.040 Uiso 1 1 calc R A .
C31 C 0.7101(15) 0.577(4) 0.764(2) 0.07(2) Uani 1 1 d . A .
C32 C 0.6863(12) 0.582(3) 0.7282(18) 0.055(19) Uani 1 1 d . . .
H32 H 0.6942 0.5969 0.7016 0.066 Uiso 1 1 calc R A .
C33 C 0.6511(10) 0.569(3) 0.7249(14) 0.033(13) Uani 1 1 d . A .
C34 C 0.6423(10) 0.543(3) 0.7635(15) 0.033(11) Uani 1 1 d . . .
C35 C 0.7418(17) 0.591(4) 0.761(2) 0.121(19) Uani 1 1 d D . .
C37 C 0.7596(16) 0.520(5) 0.779(3) 0.121(19) Uani 1 1 d D A .
H37A H 0.7457 0.4917 0.7966 0.181 Uiso 1 1 calc R . .
H37B H 0.7790 0.5345 0.7972 0.181 Uiso 1 1 calc R . .
H37C H 0.7655 0.4891 0.7547 0.181 Uiso 1 1 calc R . .
C38 C 0.7549(18) 0.660(5) 0.786(3) 0.121(19) Uani 1 1 d D A .
H38A H 0.7382 0.6809 0.8020 0.181 Uiso 1 1 calc R . .
H38B H 0.7616 0.6965 0.7649 0.181 Uiso 1 1 calc R . .
H38C H 0.7733 0.6455 0.8059 0.181 Uiso 1 1 calc R . .
C36 C 0.7504(17) 0.623(6) 0.716(2) 0.121(19) Uani 1 1 d D A .
H36A H 0.7568 0.6748 0.7195 0.181 Uiso 1 1 calc R . .
H36B H 0.7317 0.6195 0.6942 0.181 Uiso 1 1 calc R . .
H36C H 0.7680 0.5942 0.7055 0.181 Uiso 1 1 calc R . .
C39 C 0.6306(9) 0.5956(17) 0.6886(12) 0.004(9) Uani 1 1 d . . .
H39A H 0.6414 0.5886 0.6616 0.005 Uiso 1 1 calc R A .
H39B H 0.6108 0.5657 0.6858 0.005 Uiso 1 1 calc R . .
C40 C 0.6216(10) 0.679(2) 0.6926(14) 0.016(10) Uani 1 1 d . A .
C41 C 0.6376(13) 0.731(3) 0.6638(15) 0.050(14) Uani 1 1 d . . .
H41 H 0.6528 0.7162 0.6445 0.060 Uiso 1 1 calc R A .
C42 C 0.6275(14) 0.805(3) 0.668(2) 0.061(15) Uani 1 1 d . A .
C43 C 0.6048(12) 0.825(3) 0.6925(16) 0.028(13) Uani 1 1 d . . .
H43 H 0.5998 0.8766 0.6926 0.034 Uiso 1 1 calc R A .
C44 C 0.5874(10) 0.7805(19) 0.7177(13) 0.016(10) Uani 1 1 d . A .
C45 C 0.6017(11) 0.702(2) 0.7190(13) 0.029(11) Uani 1 1 d . . .
C46 C 0.6470(12) 0.868(3) 0.6431(17) 0.071(10) Uani 1 1 d D . .
C48 C 0.6804(13) 0.880(3) 0.667(2) 0.071(10) Uani 1 1 d D A .
H48A H 0.6851 0.9329 0.6692 0.106 Uiso 1 1 calc R . .
H48B H 0.6965 0.8548 0.6516 0.106 Uiso 1 1 calc R . .
H48C H 0.6808 0.8591 0.6970 0.106 Uiso 1 1 calc R . .
C47 C 0.6511(16) 0.836(3) 0.5975(17) 0.071(10) Uani 1 1 d D A .
H47A H 0.6325 0.8496 0.5773 0.106 Uiso 1 1 calc R . .
H47B H 0.6527 0.7818 0.5993 0.106 Uiso 1 1 calc R . .
H47C H 0.6705 0.8562 0.5868 0.106 Uiso 1 1 calc R . .
C49 C 0.6278(14) 0.940(3) 0.634(2) 0.071(10) Uani 1 1 d D A .
H49A H 0.6216 0.9442 0.6028 0.106 Uiso 1 1 calc R . .
H49B H 0.6411 0.9823 0.6441 0.106 Uiso 1 1 calc R . .
H49C H 0.6086 0.9384 0.6500 0.106 Uiso 1 1 calc R . .
C50 C 0.5590(10) 0.8011(19) 0.7433(13) 0.015(10) Uani 1 1 d . . .
H50A H 0.5512 0.7563 0.7576 0.018 Uiso 1 1 calc R A .
H50B H 0.5659 0.8375 0.7664 0.018 Uiso 1 1 calc R . .
C51 C 0.5334(9) 0.833(2) 0.7135(14) 0.023(10) Uani 1 1 d . A .
C52 C 0.531(2) 0.901(5) 0.688(3) 0.015(11) Uani 0.50 1 d P A 1
H52 H 0.5493 0.9328 0.6894 0.018 Uiso 0.50 1 calc PR A 1
C53 C 0.525(2) 0.902(5) 0.709(3) 0.015(11) Uani 0.50 1 d P A -2
H53 H 0.5390 0.9386 0.7216 0.018 Uiso 0.50 1 calc PR A -2
C54 C 0.507(2) 0.920(5) 0.667(3) 0.015(11) Uani 0.50 1 d P A 1
C55 C 0.501(2) 0.921(5) 0.689(3) 0.015(11) Uani 0.50 1 d P A -2
C56 C 0.481(2) 0.858(5) 0.644(3) 0.015(11) Uani 0.50 1 d P A 1
H56 H 0.4658 0.8666 0.6197 0.018 Uiso 0.50 1 calc PR A 1
C57 C 0.479(2) 0.870(5) 0.668(3) 0.015(11) Uani 0.50 1 d P A -2
H57 H 0.4606 0.8896 0.6522 0.018 Uiso 0.50 1 calc PR A -2
C58 C 0.4831(10) 0.794(2) 0.6668(15) 0.019(11) Uani 1 1 d . . .
C59 C 0.5119(9) 0.766(2) 0.6897(13) 0.022(10) Uani 1 1 d . A .
C61 C 0.5014(12) 1.001(4) 0.637(3) 0.057(10) Uani 0.50 1 d PD A 1
C60 C 0.5011(12) 1.013(5) 0.677(2) 0.057(10) Uani 0.50 1 d PD A -2
C62 C 0.496(3) 1.005(6) 0.587(3) 0.057(10) Uani 0.50 1 d PD . .
H62A H 0.5112 1.0418 0.5765 0.086 Uiso 0.50 1 calc PR A 1
H62B H 0.4743 1.0203 0.5780 0.086 Uiso 0.50 1 calc PR A 1
H62C H 0.5005 0.9567 0.5744 0.086 Uiso 0.50 1 calc PR A 1
C63 C 0.5295(13) 1.049(3) 0.657(2) 0.057(10) Uani 0.50 1 d PD B 6
C64 C 0.4688(12) 1.028(3) 0.650(2) 0.057(10) Uani 0.50 1 d PD C 3
C66 C 0.4611(11) 0.740(2) 0.6458(14) 0.030(11) Uani 1 1 d . A .
H66A H 0.4401 0.7648 0.6396 0.036 Uiso 1 1 calc R . .
H66B H 0.4583 0.6997 0.6667 0.036 Uiso 1 1 calc R . .
C67 C 0.4707(11) 0.706(2) 0.6030(15) 0.027(11) Uani 1 1 d . . .
C68 C 0.4656(12) 0.743(3) 0.5663(17) 0.044(14) Uani 1 1 d . A .
H68 H 0.4570 0.7912 0.5651 0.053 Uiso 1 1 calc R . .
C69 C 0.4744(12) 0.702(3) 0.5257(13) 0.029(14) Uani 1 1 d . . .
C70 C 0.4882(12) 0.634(3) 0.5277(13) 0.024(12) Uani 1 1 d . A .
H70 H 0.4946 0.6127 0.5016 0.029 Uiso 1 1 calc R . .
C71 C 0.4939(10) 0.590(3) 0.5702(15) 0.027(12) Uani 1 1 d . . .
C72 C 0.4847(10) 0.6308(19) 0.6081(12) 0.007(9) Uani 1 1 d . A .
C73 C 0.4714(12) 0.749(3) 0.4830(18) 0.077(11) Uani 1 1 d D A .
C75 C 0.5037(13) 0.753(4) 0.463(2) 0.077(11) Uani 1 1 d D . .
H75A H 0.5016 0.7866 0.4379 0.115 Uiso 1 1 calc R A .
H75B H 0.5100 0.7040 0.4541 0.115 Uiso 1 1 calc R . .
H75C H 0.5200 0.7728 0.4852 0.115 Uiso 1 1 calc R . .
C76 C 0.4572(17) 0.827(3) 0.483(2) 0.077(11) Uani 1 1 d D . .
H76A H 0.4399 0.8279 0.5026 0.115 Uiso 1 1 calc R A .
H76B H 0.4488 0.8407 0.4537 0.115 Uiso 1 1 calc R . .
H76C H 0.4739 0.8622 0.4942 0.115 Uiso 1 1 calc R . .
C74 C 0.4466(15) 0.708(4) 0.4512(19) 0.077(11) Uani 1 1 d D . .
H74A H 0.4374 0.6669 0.4663 0.115 Uiso 1 1 calc R A .
H74B H 0.4571 0.6897 0.4262 0.115 Uiso 1 1 calc R . .
H74C H 0.4297 0.7432 0.4409 0.115 Uiso 1 1 calc R . .
C77 C 0.5057(10) 0.515(2) 0.5721(13) 0.009(11) Uani 1 1 d . A .
H77A H 0.4950 0.4873 0.5471 0.010 Uiso 1 1 calc R . .
H77B H 0.4997 0.4919 0.5992 0.010 Uiso 1 1 calc R . .
C78 C 0.5418(10) 0.508(3) 0.5709(16) 0.032(12) Uani 1 1 d . . .
C79 C 0.5549(12) 0.535(3) 0.5374(18) 0.045(17) Uani 1 1 d . A .
H79 H 0.5413 0.5594 0.5156 0.054 Uiso 1 1 calc R . .
C80 C 0.5898(12) 0.530(3) 0.530(2) 0.060(19) Uani 1 1 d . . .
C81 C 0.6077(15) 0.497(4) 0.5649(19) 0.06(2) Uani 1 1 d . A .
H81 H 0.6298 0.4888 0.5627 0.073 Uiso 1 1 calc R . .
C82 C 0.5941(11) 0.473(2) 0.6046(15) 0.033(12) Uani 1 1 d . . .
C83 C 0.5604(11) 0.4800(17) 0.6045(13) 0.019(11) Uani 1 1 d D A .
C84 C 0.6033(11) 0.548(3) 0.4880(13) 0.095(15) Uani 1 1 d D A .
C89 C 0.6155(19) 0.473(3) 0.476(3) 0.095(15) Uani 0.50 1 d PD A 1
C87 C 0.6295(16) 0.603(3) 0.505(3) 0.095(15) Uani 0.50 1 d PD A 1
C85 C 0.5781(17) 0.581(4) 0.455(3) 0.095(15) Uani 0.50 1 d PD A 1
C91 C 0.6166(11) 0.447(2) 0.6425(15) 0.031(12) Uani 1 1 d . A .
H91A H 0.6113 0.4714 0.6698 0.037 Uiso 1 1 calc R . .
H91B H 0.6389 0.4602 0.6377 0.037 Uiso 1 1 calc R . .
C93 C 0.6282(10) 0.312(3) 0.6213(14) 0.026(11) Uani 1 1 d . A .
H93 H 0.6387 0.3321 0.5980 0.032 Uiso 1 1 calc R . .
C94 C 0.6288(11) 0.233(3) 0.6283(15) 0.022(12) Uani 1 1 d . . .
C95 C 0.6081(11) 0.201(3) 0.6569(14) 0.035(12) Uani 1 1 d . . .
H95 H 0.6052 0.1493 0.6588 0.042 Uiso 1 1 calc R . .
C96 C 0.5906(10) 0.2556(19) 0.6844(13) 0.010(10) Uani 1 1 d . . .
C100 C 0.6245(10) 0.129(3) 0.5777(15) 0.040(15) Uani 1 1 d D . .
H10A H 0.6178 0.0928 0.5991 0.060 Uiso 1 1 calc R . .
H10B H 0.6349 0.1022 0.5551 0.060 Uiso 1 1 calc R . .
H10C H 0.6058 0.1552 0.5643 0.060 Uiso 1 1 calc R . .
C101 C 0.6716(11) 0.139(3) 0.6316(14) 0.027(13) Uani 1 1 d D . .
H10D H 0.6876 0.1718 0.6466 0.041 Uiso 1 1 calc R . .
H10E H 0.6823 0.1021 0.6146 0.041 Uiso 1 1 calc R . .
H10F H 0.6599 0.1133 0.6532 0.041 Uiso 1 1 calc R . .
C102 C 0.5707(12) 0.217(3) 0.7143(15) 0.031(12) Uani 1 1 d . . .
H10G H 0.5525 0.2494 0.7193 0.037 Uiso 1 1 calc R . .
H10H H 0.5619 0.1718 0.6993 0.037 Uiso 1 1 calc R . .
C103 C 0.6662(13) 0.367(4) 0.7439(18) 0.064(19) Uani 1 1 d . . .
H10I H 0.6753 0.4169 0.7402 0.077 Uiso 1 1 calc R . .
H10J H 0.6623 0.3440 0.7146 0.077 Uiso 1 1 calc R . .
C104 C 0.6858(15) 0.328(3) 0.767(3) 0.06(2) Uani 1 1 d . . .
H10K H 0.6904 0.3559 0.7951 0.068 Uiso 1 1 calc R . .
H10L H 0.7058 0.3283 0.7529 0.068 Uiso 1 1 calc R . .
C105 C 0.680(2) 0.242(6) 0.782(4) 0.19(4) Uani 1 1 d . . .
H10M H 0.6653 0.2405 0.8042 0.290 Uiso 1 1 calc R . .
H10N H 0.7007 0.2204 0.7933 0.290 Uiso 1 1 calc R . .
H10O H 0.6715 0.2137 0.7562 0.290 Uiso 1 1 calc R . .
C106 C 0.4930(12) 0.319(3) 0.669(2) 0.064(17) Uani 1 1 d . . .
C107 C 0.4855(13) 0.238(3) 0.679(2) 0.08(2) Uani 1 1 d . . .
H10P H 0.5054 0.2095 0.6826 0.120 Uiso 1 1 calc R . .
H10Q H 0.4713 0.2172 0.6550 0.120 Uiso 1 1 calc R . .
H10R H 0.4749 0.2358 0.7061 0.120 Uiso 1 1 calc R . .
C92 C 0.6131(11) 0.3567(19) 0.6468(13) 0.024(11) Uani 1 1 d . . .
C97 C 0.5946(10) 0.328(2) 0.6782(13) 0.022(10) Uani 1 1 d . A .
C98 C 0.6483(9) 0.184(2) 0.6010(12) 0.047(15) Uani 1 1 d D . .
C108 C 0.4775(16) 0.363(3) 0.635(2) 0.06(2) Uani 1 1 d . . .
H10S H 0.4568 0.3801 0.6434 0.091 Uiso 1 1 calc R . .
H10T H 0.4742 0.3340 0.6080 0.091 Uiso 1 1 calc R . .
H10U H 0.4908 0.4066 0.6297 0.091 Uiso 1 1 calc R . .
C23 C 0.7272(17) 0.359(5) 0.965(3) 0.12(2) Uani 1 1 d D A .
H23A H 0.7147 0.3320 0.9854 0.187 Uiso 1 1 calc R . .
H23B H 0.7224 0.4118 0.9662 0.187 Uiso 1 1 calc R . .
H23C H 0.7500 0.3507 0.9733 0.187 Uiso 1 1 calc R . .
C99 C 0.6690(13) 0.234(4) 0.574(3) 0.09(3) Uani 1 1 d D . .
H99A H 0.6866 0.2045 0.5641 0.139 Uiso 1 1 calc R . .
H99B H 0.6778 0.2752 0.5920 0.139 Uiso 1 1 calc R . .
H99C H 0.6559 0.2534 0.5484 0.139 Uiso 1 1 calc R . .
C65 C 0.491(3) 1.047(6) 0.720(3) 0.057(10) Uani 0.50 1 d PD A -2
H65A H 0.5029 1.0218 0.7453 0.086 Uiso 0.50 1 calc PR A -2
H65B H 0.4683 1.0415 0.7217 0.086 Uiso 0.50 1 calc PR A -2
H65C H 0.4969 1.1001 0.7215 0.086 Uiso 0.50 1 calc PR A -2
C85A C 0.5800(19) 0.583(4) 0.452(2) 0.095(15) Uani 0.50 1 d PD A 2
C87A C 0.6301(16) 0.604(4) 0.503(3) 0.095(15) Uani 0.50 1 d PD A 2
C89A C 0.6173(18) 0.475(3) 0.472(3) 0.095(15) Uani 0.50 1 d PD A 2
C64A C 0.4688(12) 1.028(3) 0.650(2) 0.057(10) Uani 0.50 1 d P . .
H64D H 0.4515 1.0009 0.6339 0.086 Uiso 0.50 1 calc PR A 1
H64E H 0.4665 1.0813 0.6439 0.086 Uiso 0.50 1 calc PR A 1
H64F H 0.4677 1.0202 0.6818 0.086 Uiso 0.50 1 calc PR A 1
H64A H 0.4693 1.0079 0.6210 0.086 Uiso 0.50 1 calc PR A -2
H64B H 0.4650 1.0818 0.6486 0.086 Uiso 0.50 1 calc PR A -2
H64C H 0.4516 1.0046 0.6648 0.086 Uiso 0.50 1 calc PR A -2
C63A C 0.5295(13) 1.049(3) 0.657(2) 0.057(10) Uani 0.50 1 d P . .
H63D H 0.5283 1.0546 0.6885 0.086 Uiso 0.50 1 calc PR A 1
H63E H 0.5284 1.0978 0.6431 0.086 Uiso 0.50 1 calc PR A 1
H63F H 0.5498 1.0251 0.6519 0.086 Uiso 0.50 1 calc PR A 1
H63A H 0.5495 1.0349 0.6741 0.086 Uiso 0.50 1 calc PR A -2
H63B H 0.5272 1.1030 0.6572 0.086 Uiso 0.50 1 calc PR A -2
H63C H 0.5299 1.0316 0.6269 0.086 Uiso 0.50 1 calc PR A -2
C205 C 0.5684(18) 0.706(5) 0.602(2) 0.22(4) Uani 1 1 d D . .
H20A H 0.5890 0.6812 0.6007 0.335 Uiso 1 1 calc R . .
H20B H 0.5510 0.6716 0.5928 0.335 Uiso 1 1 calc R . .
H20C H 0.5663 0.7209 0.6327 0.335 Uiso 1 1 calc R . .
C213 C 0.688(3) -0.224(7) 0.785(3) 0.17(2) Uani 1 1 d . . .
C215 C 0.633(3) -0.272(7) 0.832(3) 0.17(2) Uani 1 1 d . . .
C214 C 0.665(2) -0.240(6) 0.832(3) 0.17(2) Uani 1 1 d D . .
O200 O 0.770(2) 0.077(4) 0.583(3) 0.20(3) Uani 1 1 d D . .
O204 O 0.5807(13) 0.778(5) 0.5363(14) 0.22(4) Uani 1 1 d D . .
C206 C 0.566(2) 0.782(8) 0.5698(19) 0.22(4) Uani 1 1 d D . .
C210 C 0.619(3) -0.244(5) 0.940(4) 0.18(3) Uani 1 1 d D . .
H21A H 0.6046 -0.2695 0.9181 0.271 Uiso 1 1 calc R . .
H21B H 0.6220 -0.2736 0.9667 0.271 Uiso 1 1 calc R . .
H21C H 0.6402 -0.2382 0.9282 0.271 Uiso 1 1 calc R . .
C207 C 0.5457(18) 0.836(5) 0.588(2) 0.22(4) Uani 1 1 d D . .
H20D H 0.5471 0.8831 0.5726 0.335 Uiso 1 1 calc R . .
H20E H 0.5527 0.8431 0.6191 0.335 Uiso 1 1 calc R . .
H20F H 0.5236 0.8183 0.5849 0.335 Uiso 1 1 calc R . .
O208 O 0.600(2) -0.115(5) 0.919(3) 0.18(3) Uani 1 1 d D . .
O212 O 0.6850(17) -0.213(4) 0.8587(17) 0.17(2) Uani 1 1 d D . .
C201 C 0.778(4) 0.118(7) 0.551(4) 0.20(3) Uani 1 1 d D . .
C209 C 0.606(4) -0.166(8) 0.950(4) 0.18(3) Uani 1 1 d D . .
C211 C 0.658(2) -0.136(7) 0.953(4) 0.18(3) Uani 1 1 d D . .
H21D H 0.6668 -0.1548 0.9263 0.271 Uiso 1 1 calc R . .
H21E H 0.6695 -0.1590 0.9785 0.271 Uiso 1 1 calc R . .
H21F H 0.6604 -0.0823 0.9543 0.271 Uiso 1 1 calc R . .
C203 C 0.754(3) 0.204(5) 0.551(4) 0.20(3) Uani 1 1 d D . .
H20G H 0.7575 0.2331 0.5251 0.295 Uiso 1 1 calc R . .
H20H H 0.7611 0.2324 0.5774 0.295 Uiso 1 1 calc R . .
H20I H 0.7315 0.1916 0.5511 0.295 Uiso 1 1 calc R . .
C202 C 0.806(3) 0.142(6) 0.532(5) 0.20(3) Uani 1 1 d D . .
H20J H 0.7993 0.1735 0.5062 0.295 Uiso 1 1 calc R . .
H20K H 0.8175 0.0990 0.5222 0.295 Uiso 1 1 calc R . .
H20L H 0.8193 0.1705 0.5531 0.295 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O0AA Ti1 Ti2 132.1(9) . .
O0AA Ti1 O2 88.8(12) . .
O0AA Ti1 O3 167.1(11) . .
O0AA Ti1 Ti4 97.2(9) . .
O0AA Ti1 O8 88.9(11) . .
O0AA Ti1 O10 94.8(12) . .
O2 Ti1 Ti2 85.0(8) . .
O2 Ti1 O3 83.2(11) . .
O2 Ti1 Ti4 131.2(8) . .
O2 Ti1 O8 167.8(11) . .
O2 Ti1 O10 95.4(11) . .
O3 Ti1 Ti2 37.3(7) . .
O3 Ti1 Ti4 80.8(7) . .
Ti4 Ti1 Ti2 55.6(2) . .
O8 Ti1 Ti2 87.7(7) . .
O8 Ti1 O3 96.8(10) . .
O8 Ti1 Ti4 37.4(7) . .
O9 Ti1 O0AA 105.2(13) . .
O9 Ti1 Ti2 122.7(9) . .
O9 Ti1 O2 101.1(12) . .
O9 Ti1 O3 86.3(11) . .
O9 Ti1 Ti4 123.3(9) . .
O9 Ti1 O8 91.0(12) . .
O9 Ti1 O10 154.1(12) . .
O10 Ti1 Ti2 39.1(7) . .
O10 Ti1 O3 76.0(10) . .
O10 Ti1 Ti4 35.9(7) . .
O10 Ti1 O8 72.8(11) . .
C0AA O0AA Ti1 122(3) . .
O0AA C0AA C4AA 128(4) . .
O0AA C0AA C13 115(3) . .
C13 C0AA C4AA 113(4) . .
C7AA C3AA H3AA 126.6 . .
C7AA C3AA H3AB 112.0 . .
C7AA C3AA H3AC 97.2 . .
C7AA C8AA H8AA 105.3 . .
C7AA C8AA H8AB 104.1 . .
C7AA C8AA H8AC 132.6 . .
C7AA C9AA H9AA 118.5 . .
C7AA C9AA H9AB 102.6 . .
C7AA C9AA H9AC 107.6 . .
Ti3 Ti2 Ti1 122.0(3) . .
Ti3 Ti2 Ti4 62.5(2) . .
O3 Ti2 Ti1 43.5(8) . .
O3 Ti2 Ti3 147.0(8) . .
O3 Ti2 Ti4 90.0(8) . .
O3 Ti2 O10 79.6(11) . .
O3 Ti2 O11 82.9(10) . .
Ti4 Ti2 Ti1 61.3(2) . .
O4 Ti2 Ti1 132.1(10) . .
O4 Ti2 Ti3 94.6(9) . .
O4 Ti2 O3 88.9(12) . .
O4 Ti2 Ti4 128.9(10) . .
O4 Ti2 O10 163.7(12) . .
O4 Ti2 O11 106.3(12) . .
O4 Ti2 O12 98.2(12) . 2_656
O4 Ti2 O13 92.1(12) . .
O10 Ti2 Ti1 36.5(7) . .
O10 Ti2 Ti3 89.0(7) . .
O10 Ti2 Ti4 40.7(7) . .
O10 Ti2 O11 83.9(10) . .
O11 Ti2 Ti1 77.2(7) . .
O11 Ti2 Ti3 126.9(7) . .
O11 Ti2 Ti4 124.3(7) . .
O12 Ti2 Ti1 129.2(8) 2_656 .
O12 Ti2 Ti3 45.3(9) 2_656 .
O12 Ti2 O3 165.6(11) 2_656 .
O12 Ti2 Ti4 95.0(9) 2_656 .
O12 Ti2 O10 95.6(11) 2_656 .
O12 Ti2 O11 83.1(11) 2_656 .
O12 Ti2 O13 86.8(12) 2_656 .
O13 Ti2 Ti1 96.3(8) . .
O13 Ti2 Ti3 41.6(8) . .
O13 Ti2 O3 105.5(11) . .
O13 Ti2 Ti4 39.6(8) . .
O13 Ti2 O10 80.0(10) . .
O13 Ti2 O11 160.0(11) . .
C20 O2 Ti1 115(2) . .
C0AA C4AA C102 115(4) . .
C5AA C4AA C0AA 128(5) . .
C5AA C4AA C102 117(4) . .
Ti2 Ti3 Ti3 73.5(3) . 2_656
Ti2 Ti3 Ti4 59.2(2) . .
Ti3 Ti3 Ti4 101.4(2) 2_656 .
O5 Ti3 Ti2 95.8(8) . .
O5 Ti3 Ti3 97.8(8) . 2_656
O5 Ti3 Ti4 141.6(8) . .
O5 Ti3 O6 95.1(11) . .
O5 Ti3 O12 88.6(10) . 2_656
O5 Ti3 O12 98.6(10) . .
O5 Ti3 O13 104.0(11) . .
O5 Ti3 O14 176.9(11) . .
O6 Ti3 Ti2 144.4(8) . .
O6 Ti3 Ti3 138.0(9) . 2_656
O6 Ti3 Ti4 92.5(8) . .
O6 Ti3 O12 175.5(11) . 2_656
O6 Ti3 O12 95.5(11) . .
O6 Ti3 O13 105.2(11) . .
O6 Ti3 O14 82.2(11) . .
O12 Ti3 Ti2 37.1(7) 2_656 .
O12 Ti3 Ti2 116.2(8) . .
O12 Ti3 Ti3 43.1(8) . 2_656
O12 Ti3 Ti3 38.6(7) 2_656 2_656
O12 Ti3 Ti4 118.1(7) . .
O12 Ti3 Ti4 86.0(7) 2_656 .
O12 Ti3 O12 81.5(11) . 2_656
O12 Ti3 O13 147.6(11) . .
O12 Ti3 O14 94.1(10) 2_656 .
O12 Ti3 O14 83.2(10) . .
O13 Ti3 Ti2 39.2(7) . .
O13 Ti3 Ti3 110.1(8) . 2_656
O13 Ti3 Ti4 38.0(7) . .
O13 Ti3 O12 76.2(10) . 2_656
O13 Ti3 O14 75.4(10) . .
O14 Ti3 Ti2 85.6(8) . .
O14 Ti3 Ti3 85.3(7) . 2_656
O14 Ti3 Ti4 37.5(7) . .
Ti2 O3 Ti1 99.2(11) . .
C34 O3 Ti1 127(3) . .
C34 O3 Ti2 134(3) . .
C4AA C5AA H5AA 121.4 . .
C4AA C5AA C6AA 122(5) . .
C6AA C5AA H5AA 116.6 . .
Ti1 Ti4 H7 126(6) . .
Ti2 Ti4 Ti1 63.0(2) . .
Ti2 Ti4 Ti3 58.4(2) . .
Ti2 Ti4 H7 146.9(15) . .
Ti3 Ti4 Ti1 119.7(3) . .
Ti3 Ti4 H7 111(5) . .
O7 Ti4 Ti1 128.6(10) . .
O7 Ti4 Ti2 123.6(9) . .
O7 Ti4 Ti3 96.1(8) . .
O7 Ti4 H7 23.6(6) . .
O7 Ti4 O8 92.6(12) . .
O7 Ti4 O10 160.5(13) . .
O7 Ti4 O13 88.9(11) . .
O7 Ti4 O14 104.4(13) . .
O7 Ti4 O15 96.9(13) . .
O8 Ti4 Ti1 40.2(8) . .
O8 Ti4 Ti2 96.9(8) . .
O8 Ti4 Ti3 154.4(9) . .
O8 Ti4 H7 86(6) . .
O8 Ti4 O15 81.1(11) . .
O10 Ti4 Ti1 36.5(7) . .
O10 Ti4 Ti2 44.4(7) . .
O10 Ti4 Ti3 88.2(7) . .
O10 Ti4 H7 161(5) . .
O10 Ti4 O8 76.2(11) . .
O10 Ti4 O15 97.0(11) . .
O13 Ti4 Ti1 96.8(8) . .
O13 Ti4 Ti2 38.4(8) . .
O13 Ti4 Ti3 39.0(8) . .
O13 Ti4 H7 112.1(16) . .
O13 Ti4 O8 117.5(12) . .
O13 Ti4 O10 82.5(10) . .
O13 Ti4 O15 160.4(12) . .
O14 Ti4 Ti1 127.0(8) . .
O14 Ti4 Ti2 88.1(7) . .
O14 Ti4 Ti3 41.8(8) . .
O14 Ti4 H7 103(6) . .
O14 Ti4 O8 155.7(12) . .
O14 Ti4 O10 91.5(11) . .
O14 Ti4 O13 80.7(11) . .
O14 Ti4 O15 79.7(11) . .
O15 Ti4 Ti1 94.2(8) . .
O15 Ti4 Ti2 139.5(9) . .
O15 Ti4 Ti3 121.5(8) . .
O15 Ti4 H7 73.6(15) . .
C45 O4 Ti2 154(3) . .
C5AA C6AA C7AA 123(5) . .
C5AA C6AA C12 115(4) . .
C12 C6AA C7AA 122(5) . .
C59 O5 Ti3 161(3) . .
C3AA C7AA C8 72(10) . .
C8AA C7AA C3AA 104(10) . .
C8AA C7AA C9AA 98(10) . .
C8AA C7AA C2AA 140(10) . .
C8AA C7AA C8 39(10) . .
C9AA C7AA C3AA 99(10) . .
C9AA C7AA C2AA 93(10) . .
C9AA C7AA C8 125(10) . .
C6AA C7AA C3AA 132(9) . .
C6AA C7AA C8AA 109(9) . .
C6AA C7AA C9AA 111(10) . .
C6AA C7AA C2AA 102(4) . .
C6AA C7AA C8 115(4) . .
C2AA C7AA C3AA 36(10) . .
C2AA C7AA C8 104(6) . .
C1AA C7AA C3AA 123(10) . .
C1AA C7AA C8AA 67(10) . .
C1AA C7AA C9AA 37(10) . .
C1AA C7AA C6AA 102(4) . .
C1AA C7AA C2AA 130(6) . .
C1AA C7AA C8 104(6) . .
C72 O6 Ti3 136(2) . .
C7AA C2AA H2AA 113.8 . .
C7AA C2AA H2AB 104.2 . .
C7AA C2AA H2AC 115.4 . .
H2AA C2AA H2AB 109.3 . .
H2AA C2AA H2AC 107.3 . .
H2AB C2AA H2AC 106.4 . .
Ti4 O7 H7 101(2) . .
C83 O7 Ti4 147(3) . .
C83 O7 H7 109(4) . .
Ti4 O8 Ti1 102.3(12) . .
C97 O8 Ti1 126(2) . .
C97 O8 Ti4 131(2) . .
C7AA C8 H8A 109.6 . .
C7AA C8 H8B 108.2 . .
C7AA C8 H8C 115.3 . .
H8A C8 H8B 107.9 . .
H8A C8 H8C 106.8 . .
H8B C8 H8C 108.8 . .
C103 O9 Ti1 162(3) . .
Ti1 O10 Ti2 104.4(12) . .
Ti4 O10 Ti1 107.5(12) . .
Ti4 O10 Ti2 94.9(10) . .
C7AA C1AA H1AA 119.4 . .
C7AA C1AA H1AB 111.5 . .
C7AA C1AA H1AC 122.9 . .
H1AA C1AA H1AB 100.0 . .
H1AA C1AA H1AC 97.0 . .
H1AB C1AA H1AC 102.4 . .
Ti2 O12 Ti3 149.8(14) 2_656 .
Ti2 O12 Ti3 97.7(11) 2_656 2_656
Ti3 O12 Ti3 98.2(11) . 2_656
C6AA C12 H12 120.8 . .
C13 C12 C6AA 117(4) . .
C13 C12 H12 122.6 . .
Ti2 O13 Ti3 99.2(11) . .
Ti2 O13 Ti4 102.0(12) . .
Ti4 O13 Ti3 103.0(12) . .
C0AA C13 C14 116(4) . .
C12 C13 C0AA 124(4) . .
C12 C13 C14 120(4) . .
Ti4 O14 Ti3 100.7(11) . .
C13 C14 H14A 108.7 . .
C13 C14 H14B 110.0 . .
C13 C14 C15 113(4) . .
H14A C14 H14B 107.9 . .
C15 C14 H14A 108.0 . .
C15 C14 H14B 109.5 . .
C106 O15 Ti4 128(3) . .
C16 C15 C14 118(4) . .
C20 C15 C14 128(4) . .
C20 C15 C16 115(4) . .
C15 C16 H16 117.9 . .
C17 C16 C15 121(4) . .
C17 C16 H16 121.0 . .
C16 C17 C18 119(4) . .
C16 C17 C21 127(4) . .
C18 C17 C21 114(4) . .
C17 C18 H18 120.7 . .
C17 C18 C19 117(4) . .
C19 C18 H18 122.5 . .
C18 C19 C28 110(4) . .
C20 C19 C18 125(5) . .
C20 C19 C28 124(5) . .
O2 C20 C19 121(5) . .
C15 C20 O2 116(4) . .
C15 C20 C19 123(5) . .
C17 C21 C22 112(5) . .
C17 C21 C24 119(5) . .
C17 C21 C23 113(6) . .
C22 C21 C24 110(7) . .
C22 C21 C23 89(6) . .
C23 C21 C24 110(3) . .
C21 C22 H22A 110.4 . .
C21 C22 H22B 114.2 . .
C21 C22 H22C 107.5 . .
H22A C22 H22B 107.5 . .
H22A C22 H22C 108.0 . .
H22B C22 H22C 109.1 . .
C21 C24 H24A 111.0 . .
C21 C24 H24B 112.8 . .
C21 C24 H24C 108.0 . .
H24A C24 H24B 108.4 . .
H24A C24 H24C 108.8 . .
H24B C24 H24C 107.8 . .
C19 C28 H28A 110.7 . .
C19 C28 H28B 106.5 . .
C19 C28 C29 118(4) . .
H28A C28 H28B 107.3 . .
C29 C28 H28A 107.7 . .
C29 C28 H28B 106.6 . .
C30 C29 C28 118(5) . .
C30 C29 C34 113(4) . .
C34 C29 C28 129(4) . .
C29 C30 H30 116.2 . .
C29 C30 C31 133(5) . .
C31 C30 H30 111.3 . .
C30 C31 C35 132(6) . .
C32 C31 C30 105(5) . .
C32 C31 C35 123(5) . .
C31 C32 H32 113.3 . .
C31 C32 C33 132(5) . .
C33 C32 H32 115.1 . .
C32 C33 C34 110(4) . .
C32 C33 C39 121(4) . .
C34 C33 C39 127(4) . .
O3 C34 C29 117(4) . .
O3 C34 C33 117(4) . .
C29 C34 C33 126(4) . .
C31 C35 C38 115(6) . .
C31 C35 C36 116(6) . .
C37 C35 C31 105(6) . .
C37 C35 C38 110(7) . .
C37 C35 C36 119(6) . .
C36 C35 C38 92(7) . .
C35 C37 H37A 114.4 . .
C35 C37 H37B 103.6 . .
C35 C37 H37C 112.1 . .
H37A C37 H37B 107.9 . .
H37A C37 H37C 108.9 . .
H37B C37 H37C 109.7 . .
C35 C38 H38A 105.8 . .
C35 C38 H38B 110.6 . .
C35 C38 H38C 112.3 . .
H38A C38 H38B 109.6 . .
H38A C38 H38C 109.1 . .
H38B C38 H38C 109.4 . .
C35 C36 H36A 117.5 . .
C35 C36 H36B 109.2 . .
C35 C36 H36C 102.6 . .
H36A C36 H36B 108.2 . .
H36A C36 H36C 110.3 . .
H36B C36 H36C 108.8 . .
C33 C39 H39A 109.8 . .
C33 C39 H39B 107.4 . .
H39A C39 H39B 107.8 . .
C40 C39 C33 113(3) . .
C40 C39 H39A 109.3 . .
C40 C39 H39B 109.0 . .
C41 C40 C39 116(4) . .
C45 C40 C39 122(4) . .
C45 C40 C41 122(4) . .
C40 C41 H41 123.3 . .
C42 C41 C40 112(5) . .
C42 C41 H41 124.4 . .
C41 C42 C46 116(5) . .
C43 C42 C41 124(5) . .
C43 C42 C46 120(5) . .
C42 C43 H43 117.0 . .
C42 C43 C44 128(5) . .
C44 C43 H43 115.4 . .
C43 C44 C45 109(4) . .
C43 C44 C50 129(4) . .
C45 C44 C50 122(3) . .
O4 C45 C44 115(4) . .
C40 C45 O4 121(4) . .
C40 C45 C44 123(4) . .
C48 C46 C42 110(4) . .
C48 C46 C49 114(5) . .
C47 C46 C42 106(4) . .
C47 C46 C48 109(5) . .
C47 C46 C49 105(5) . .
C49 C46 C42 113(4) . .
C46 C48 H48A 111.8 . .
C46 C48 H48B 111.1 . .
C46 C48 H48C 110.7 . .
H48A C48 H48B 107.7 . .
H48A C48 H48C 107.5 . .
H48B C48 H48C 107.8 . .
C46 C47 H47A 110.4 . .
C46 C47 H47B 112.2 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 108.4 . .
H47A C47 H47C 108.4 . .
H47B C47 H47C 107.8 . .
C46 C49 H49A 111.4 . .
C46 C49 H49B 109.1 . .
C46 C49 H49C 111.8 . .
H49A C49 H49B 108.5 . .
H49A C49 H49C 108.1 . .
H49B C49 H49C 107.8 . .
C44 C50 H50A 109.4 . .
C44 C50 H50B 109.8 . .
H50A C50 H50B 107.9 . .
C51 C50 C44 110(3) . .
C51 C50 H50A 110.7 . .
C51 C50 H50B 109.4 . .
C52 C51 C50 132(5) . .
C53 C51 C50 128(5) . .
C53 C51 C52 29(4) . .
C53 C51 C59 121(5) . .
C59 C51 C50 110(3) . .
C59 C51 C52 112(5) . .
C51 C52 H52 118.6 . .
C54 C52 C51 123(8) . .
C54 C52 H52 118.5 . .
C51 C53 H53 114.4 . .
C51 C53 C55 124(9) . .
C55 C53 H53 122.0 . .
C52 C54 C56 122(8) . .
C52 C54 C61 127(7) . .
C56 C54 C61 107(6) . .
C53 C55 C57 121(9) . .
C53 C55 C60 112(7) . .
C57 C55 C60 124(7) . .
C54 C56 H56 123.0 . .
C54 C56 C58 110(7) . .
C58 C56 H56 125.9 . .
C55 C57 H57 117.1 . .
C58 C57 C55 127(8) . .
C58 C57 H57 116.2 . .
C56 C58 C66 109(6) . .
C57 C58 C56 32(4) . .
C57 C58 C66 127(6) . .
C59 C58 C56 125(5) . .
C59 C58 C57 115(5) . .
C59 C58 C66 118(4) . .
O5 C59 C51 124(3) . .
O5 C59 C58 123(4) . .
C58 C59 C51 112(3) . .
C62 C61 C54 125(6) . .
C65 C60 C55 101(6) . .
C58 C66 H66A 108.8 . .
C58 C66 H66B 107.3 . .
C58 C66 C67 116(4) . .
H66A C66 H66B 107.4 . .
C67 C66 H66A 107.4 . .
C67 C66 H66B 109.5 . .
C68 C67 C66 120(4) . .
C68 C67 C72 126(4) . .
C72 C67 C66 114(4) . .
C67 C68 H68 123.0 . .
C67 C68 C69 116(4) . .
C69 C68 H68 121.4 . .
C68 C69 C73 115(4) . .
C70 C69 C68 122(4) . .
C70 C69 C73 122(4) . .
C69 C70 H70 119.1 . .
C69 C70 C71 122(4) . .
C71 C70 H70 118.3 . .
C70 C71 C72 113(4) . .
C70 C71 C77 123(4) . .
C72 C71 C77 124(4) . .
O6 C72 C67 127(3) . .
O6 C72 C71 113(3) . .
C67 C72 C71 120(4) . .
C69 C73 C75 111(4) . .
C69 C73 C76 120(4) . .
C76 C73 C75 108(5) . .
C74 C73 C69 106(4) . .
C74 C73 C75 110(5) . .
C74 C73 C76 101(5) . .
C73 C75 H75A 109.3 . .
C73 C75 H75B 109.3 . .
C73 C75 H75C 110.2 . .
H75A C75 H75B 109.3 . .
H75A C75 H75C 109.4 . .
H75B C75 H75C 109.3 . .
C73 C76 H76A 107.9 . .
C73 C76 H76B 114.1 . .
C73 C76 H76C 109.4 . .
H76A C76 H76B 109.2 . .
H76A C76 H76C 108.4 . .
H76B C76 H76C 107.7 . .
C73 C74 H74A 109.2 . .
C73 C74 H74B 109.6 . .
C73 C74 H74C 110.3 . .
H74A C74 H74B 109.2 . .
H74A C74 H74C 109.3 . .
H74B C74 H74C 109.2 . .
C71 C77 H77A 107.7 . .
C71 C77 H77B 108.8 . .
C71 C77 C78 115(4) . .
H77A C77 H77B 107.9 . .
C78 C77 H77A 108.5 . .
C78 C77 H77B 108.8 . .
C79 C78 C77 119(4) . .
C79 C78 C83 119(4) . .
C83 C78 C77 122(4) . .
C78 C79 H79 119.0 . .
C78 C79 C80 125(4) . .
C80 C79 H79 115.3 . .
C79 C80 C84 124(4) . .
C81 C80 C79 113(5) . .
C81 C80 C84 123(4) . .
C80 C81 H81 119.6 . .
C82 C81 C80 123(5) . .
C82 C81 H81 117.5 . .
C81 C82 C91 118(4) . .
C83 C82 C81 116(4) . .
C83 C82 C91 125(4) . .
C78 C83 O7 118(4) . .
C82 C83 O7 119(3) . .
C82 C83 C78 123(4) . .
C80 C84 C89 100(4) . .
C80 C84 C89A 106(4) . .
C89 C84 C89A 6(5) . .
C87 C84 C80 99(5) . .
C87 C84 C89 114(2) . .
C87 C84 C85A 112(4) . .
C87 C84 C87A 2(5) . .
C87 C84 C89A 112(2) . .
C85 C84 C80 111(5) . .
C85 C84 C89 115(2) . .
C85 C84 C87 115(2) . .
C85 C84 C85A 5(6) . .
C85 C84 C87A 113(2) . .
C85 C84 C89A 113(4) . .
C85A C84 C80 117(5) . .
C85A C84 C89 113(2) . .
C85A C84 C87A 110(3) . .
C85A C84 C89A 111(3) . .
C87A C84 C80 102(5) . .
C87A C84 C89 114(4) . .
C87A C84 C89A 111(3) . .
C82 C91 H91A 109.4 . .
C82 C91 H91B 110.3 . .
C82 C91 C92 109(4) . .
H91A C91 H91B 108.4 . .
C92 C91 H91A 111.0 . .
C92 C91 H91B 109.3 . .
C94 C93 H93 119.2 . .
C94 C93 C92 121(4) . .
C92 C93 H93 119.6 . .
C93 C94 C95 119(4) . .
C93 C94 C98 120(4) . .
C95 C94 C98 120(4) . .
C94 C95 H95 121.7 . .
C96 C95 C94 116(4) . .
C96 C95 H95 122.1 . .
C95 C96 C102 112(3) . .
C95 C96 C97 118(4) . .
C97 C96 C102 130(4) . .
H10A C100 H10B 109.4 . .
H10A C100 H10C 109.4 . .
H10B C100 H10C 109.5 . .
C98 C100 H10A 108.5 . .
C98 C100 H10B 110.1 . .
C98 C100 H10C 109.8 . .
H10D C101 H10E 109.3 . .
H10D C101 H10F 109.4 . .
H10E C101 H10F 109.3 . .
C98 C101 H10D 110.2 . .
C98 C101 H10E 109.7 . .
C98 C101 H10F 108.9 . .
C4AA C102 C96 117(4) . .
C4AA C102 H10G 106.6 . .
C4AA C102 H10H 110.0 . .
C96 C102 H10G 107.3 . .
C96 C102 H10H 108.5 . .
H10G C102 H10H 107.4 . .
O9 C103 H10I 107.9 . .
O9 C103 H10J 110.2 . .
O9 C103 C104 111(5) . .
H10I C103 H10J 107.9 . .
C104 C103 H10I 109.5 . .
C104 C103 H10J 110.4 . .
C103 C104 H10K 107.0 . .
C103 C104 H10L 104.6 . .
C103 C104 C105 126(7) . .
H10K C104 H10L 106.3 . .
C105 C104 H10K 105.8 . .
C105 C104 H10L 106.3 . .
C104 C105 H10M 111.1 . .
C104 C105 H10N 110.7 . .
C104 C105 H10O 110.5 . .
H10M C105 H10N 108.0 . .
H10M C105 H10O 108.2 . .
H10N C105 H10O 108.1 . .
O15 C106 C107 110(5) . .
O15 C106 C108 124(4) . .
C108 C106 C107 127(5) . .
C106 C107 H10P 114.5 . .
C106 C107 H10Q 108.9 . .
C106 C107 H10R 109.6 . .
H10P C107 H10Q 107.0 . .
H10P C107 H10R 108.4 . .
H10Q C107 H10R 108.2 . .
C93 C92 C91 120(4) . .
C93 C92 C97 121(4) . .
C97 C92 C91 119(3) . .
C96 C97 O8 116(4) . .
C96 C97 C92 123(4) . .
C92 C97 O8 121(4) . .
C100 C98 C94 106(3) . .
C100 C98 C101 106(3) . .
C100 C98 C99 120(4) . .
C101 C98 C94 109(3) . .
C99 C98 C94 109(4) . .
C99 C98 C101 106(4) . .
C106 C108 H10S 109.1 . .
C106 C108 H10T 112.0 . .
C106 C108 H10U 110.1 . .
H10S C108 H10T 108.1 . .
H10S C108 H10U 108.7 . .
H10T C108 H10U 108.7 . .
C21 C23 H23A 109.3 . .
C21 C23 H23B 106.6 . .
C21 C23 H23C 112.5 . .
H23A C23 H23B 109.4 . .
H23A C23 H23C 109.4 . .
H23B C23 H23C 109.5 . .
C98 C99 H99A 108.1 . .
C98 C99 H99B 110.7 . .
C98 C99 H99C 112.5 . .
H99A C99 H99B 108.3 . .
H99A C99 H99C 109.0 . .
H99B C99 H99C 108.1 . .
C60 C65 H65A 114.7 . .
C60 C65 H65B 110.9 . .
C60 C65 H65C 106.0 . .
H65A C65 H65B 108.6 . .
H65A C65 H65C 107.3 . .
H65B C65 H65C 109.1 . .
H20A C205 H20B 99.3 . .
H20A C205 H20C 98.6 . .
H20B C205 H20C 100.5 . .
C206 C205 H20A 120.6 . .
C206 C205 H20B 115.7 . .
C206 C205 H20C 118.4 . .
C213 C214 C215 129(7) . .
O212 C214 C213 95(7) . .
O212 C214 C215 137(10) . .
O204 C206 C205 116(10) . .
O204 C206 C207 135(10) . .
C207 C206 C205 108(3) . .
H21A C210 H21B 107.4 . .
H21A C210 H21C 107.0 . .
H21B C210 H21C 105.8 . .
C209 C210 H21A 106.0 . .
C209 C210 H21B 109.8 . .
C209 C210 H21C 120.2 . .
C206 C207 H20D 109.1 . .
C206 C207 H20E 112.0 . .
C206 C207 H20F 107.3 . .
H20D C207 H20E 109.5 . .
H20D C207 H20F 109.5 . .
H20E C207 H20F 109.5 . .
O200 C201 C203 107(9) . .
O200 C201 C202 140(10) . .
C203 C201 C202 102(6) . .
C210 C209 C211 81(8) . .
O208 C209 C210 121(10) . .
O208 C209 C211 88(8) . .
C209 C211 H21D 143.1 . .
C209 C211 H21E 133.2 . .
C209 C211 H21F 147.4 . .
H21D C211 H21E 71.2 . .
H21D C211 H21F 61.0 . .
H21E C211 H21F 65.1 . .
C201 C203 H20G 112.0 . .
C201 C203 H20H 110.7 . .
C201 C203 H20I 106.2 . .
H20G C203 H20H 109.2 . .
H20G C203 H20I 109.6 . .
H20H C203 H20I 109.1 . .
C201 C202 H20J 128.0 . .
C201 C202 H20K 122.4 . .
C201 C202 H20L 119.7 . .
H20J C202 H20K 93.6 . .
H20J C202 H20L 88.6 . .
H20K C202 H20L 95.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O0AA 1.91(3) .
Ti1 Ti2 3.257(10) .
Ti1 O2 2.02(3) .
Ti1 O3 2.27(3) .
Ti1 Ti4 3.207(11) .
Ti1 O8 2.12(3) .
Ti1 O9 1.72(3) .
Ti1 O10 2.00(3) .
O0AA C0AA 1.34(5) .
C0AA C4AA 1.29(6) .
C0AA C13 1.47(6) .
C3AA H3AA 1.0753 .
C3AA H3AB 1.0084 .
C3AA H3AC 0.9850 .
C3AA C7AA 1.59(6) .
C8AA H8AA 1.0003 .
C8AA H8AB 0.9987 .
C8AA H8AC 1.1960 .
C8AA C7AA 1.59(10) .
C9AA H9AA 0.9856 .
C9AA H9AB 0.9812 .
C9AA H9AC 0.9817 .
C9AA C7AA 1.70(5) .
Ti2 Ti3 2.991(10) .
Ti2 O3 2.00(3) .
Ti2 Ti4 3.017(10) .
Ti2 O4 1.80(3) .
Ti2 O10 2.12(3) .
Ti2 O11 2.14(3) .
Ti2 O12 1.82(3) 2_656
Ti2 O13 1.91(3) .
O2 C20 1.35(5) .
C4AA C5AA 1.33(6) .
C4AA C102 1.63(6) .
Ti3 Ti3 3.104(13) 2_656
Ti3 Ti4 3.115(9) .
Ti3 O5 1.85(3) .
Ti3 O6 1.92(2) .
Ti3 O12 1.96(3) .
Ti3 O12 2.14(3) 2_656
Ti3 O13 2.01(3) .
Ti3 O14 2.11(3) .
O3 C34 1.36(5) .
C5AA H5AA 0.9500 .
C5AA C6AA 1.43(7) .
Ti4 O7 1.81(3) .
Ti4 H7 2.16(2) .
Ti4 O8 2.00(3) .
Ti4 O10 1.97(3) .
Ti4 O13 1.97(3) .
Ti4 O14 1.93(3) .
Ti4 O15 2.14(3) .
O4 C45 1.37(5) .
C6AA C7AA 1.54(6) .
C6AA C12 1.48(7) .
O5 C59 1.21(4) .
C7AA C2AA 1.56(2) .
C7AA C8 1.546(17) .
C7AA C1AA 1.544(18) .
O6 C72 1.34(4) .
C2AA H2AA 1.0033 .
C2AA H2AB 0.9881 .
C2AA H2AC 1.0070 .
O7 H7 0.88(2) .
O7 C83 1.40(5) .
O8 C97 1.46(5) .
C8 H8A 0.9942 .
C8 H8B 0.9922 .
C8 H8C 1.0042 .
O9 C103 1.55(6) .
C1AA H1AA 1.0779 .
C1AA H1AB 1.0303 .
C1AA H1AC 1.1046 .
O12 Ti2 1.82(3) 2_656
O12 Ti3 2.14(3) 2_656
C12 H12 0.9500 .
C12 C13 1.39(6) .
C13 C14 1.62(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.44(7) .
O15 C106 1.38(6) .
C15 C16 1.54(6) .
C15 C20 1.44(6) .
C16 H16 0.9500 .
C16 C17 1.37(7) .
C17 C18 1.39(6) .
C17 C21 1.37(7) .
C18 H18 0.9500 .
C18 C19 1.54(7) .
C19 C20 1.16(6) .
C19 C28 1.62(6) .
C21 C22 1.555(14) .
C21 C24 1.556(12) .
C21 C23 1.545(13) .
C22 H22A 0.9926 .
C22 H22B 0.9980 .
C22 H22C 0.9892 .
C24 H24A 0.9920 .
C24 H24B 0.9942 .
C24 H24C 0.9887 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.44(6) .
C29 C30 1.40(6) .
C29 C34 1.40(7) .
C30 H30 0.9500 .
C30 C31 1.39(6) .
C31 C32 1.42(8) .
C31 C35 1.37(9) .
C32 H32 0.9500 .
C32 C33 1.49(6) .
C33 C34 1.36(6) .
C33 C39 1.43(6) .
C35 C37 1.56(2) .
C35 C38 1.537(16) .
C35 C36 1.57(3) .
C37 H37A 0.9898 .
C37 H37B 0.9829 .
C37 H37C 0.9879 .
C38 H38A 0.9808 .
C38 H38B 0.9813 .
C38 H38C 0.9816 .
C36 H36A 0.9885 .
C36 H36B 0.9840 .
C36 H36C 0.9817 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.56(5) .
C40 C41 1.50(6) .
C40 C45 1.28(6) .
C41 H41 0.9500 .
C41 C42 1.41(7) .
C42 C43 1.31(7) .
C42 C46 1.63(7) .
C43 H43 0.9500 .
C43 C44 1.38(6) .
C44 C45 1.54(6) .
C44 C50 1.54(6) .
C46 C48 1.540(15) .
C46 C47 1.540(15) .
C46 C49 1.540(15) .
C48 H48A 0.9989 .
C48 H48B 0.9977 .
C48 H48C 0.9970 .
C47 H47A 0.9924 .
C47 H47B 0.9948 .
C47 H47C 0.9913 .
C49 H49A 0.9941 .
C49 H49B 0.9910 .
C49 H49C 0.9946 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.46(6) .
C51 C52 1.46(10) .
C51 C53 1.30(10) .
C51 C59 1.63(5) .
C52 H52 0.9500 .
C52 C54 1.20(11) .
C53 H53 0.9500 .
C53 C55 1.20(12) .
C54 C56 1.69(12) .
C54 C61 1.72(12) .
C55 C57 1.40(12) .
C55 C60 1.70(11) .
C56 H56 0.9500 .
C56 C58 1.34(10) .
C57 H57 0.9500 .
C57 C58 1.39(10) .
C58 C59 1.43(6) .
C58 C66 1.45(6) .
C61 C62 1.549(16) .
C60 C65 1.55(2) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.54(6) .
C67 C68 1.30(6) .
C67 C72 1.48(6) .
C68 H68 0.9500 .
C68 C69 1.52(7) .
C69 C70 1.35(7) .
C69 C73 1.56(7) .
C70 H70 0.9500 .
C70 C71 1.53(6) .
C71 C72 1.46(6) .
C71 C77 1.44(6) .
C73 C75 1.540(15) .
C73 C76 1.534(15) .
C73 C74 1.542(15) .
C75 H75A 0.9813 .
C75 H75B 0.9813 .
C75 H75C 0.9815 .
C76 H76A 0.9879 .
C76 H76B 0.9947 .
C76 H76C 0.9893 .
C74 H74A 0.9823 .
C74 H74B 0.9824 .
C74 H74C 0.9826 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C77 C78 1.53(6) .
C78 C79 1.31(6) .
C78 C83 1.33(6) .
C79 H79 0.9500 .
C79 C80 1.50(7) .
C80 C81 1.38(7) .
C80 C84 1.51(7) .
C81 H81 0.9500 .
C81 C82 1.46(6) .
C82 C83 1.42(6) .
C82 C91 1.51(7) .
C84 C89 1.514(14) .
C84 C87 1.525(12) .
C84 C85 1.510(12) .
C84 C85A 1.54(2) .
C84 C87A 1.55(2) .
C84 C89A 1.55(2) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C91 C92 1.65(6) .
C93 H93 0.9500 .
C93 C94 1.43(6) .
C93 C92 1.33(6) .
C94 C95 1.42(6) .
C94 C98 1.51(6) .
C95 H95 0.9500 .
C95 C96 1.53(5) .
C96 C102 1.47(6) .
C96 C97 1.34(6) .
C100 H10A 0.9803 .
C100 H10B 0.9803 .
C100 H10C 0.9803 .
C100 C98 1.545(14) .
C101 H10D 0.9814 .
C101 H10E 0.9813 .
C101 H10F 0.9812 .
C101 C98 1.535(14) .
C102 H10G 0.9900 .
C102 H10H 0.9900 .
C103 H10I 0.9900 .
C103 H10J 0.9900 .
C103 C104 1.26(8) .
C104 H10K 0.9900 .
C104 H10L 0.9900 .
C104 C105 1.63(11) .
C105 H10M 0.9953 .
C105 H10N 0.9947 .
C105 H10O 0.9944 .
C106 C107 1.54(7) .
C106 C108 1.42(8) .
C107 H10P 1.0020 .
C107 H10Q 0.9929 .
C107 H10R 0.9939 .
C92 C97 1.39(6) .
C98 C99 1.55(2) .
C108 H10S 0.9875 .
C108 H10T 0.9901 .
C108 H10U 0.9883 .
C23 H23A 0.9801 .
C23 H23B 0.9801 .
C23 H23C 0.9801 .
C99 H99A 0.9879 .
C99 H99B 0.9904 .
C99 H99C 0.9923 .
C65 H65A 0.9970 .
C65 H65B 0.9919 .
C65 H65C 0.9869 .
C205 H20A 1.1081 .
C205 H20B 1.0756 .
C205 H20C 1.0663 .
C205 C206 1.69(14) .
C213 C214 1.83(14) .
C215 C214 1.44(13) .
C214 O212 1.23(2) .
O200 C201 1.29(3) .
O204 C206 1.25(2) .
C206 C207 1.45(12) .
C210 H21A 1.0040 .
C210 H21B 0.9996 .
C210 H21C 1.0111 .
C210 C209 1.57(17) .
C207 H20D 0.9800 .
C207 H20E 0.9800 .
C207 H20F 0.9800 .
O208 C209 1.33(3) .
C201 C203 1.84(16) .
C201 C202 1.43(12) .
C209 C211 2.26(18) .
C211 H21D 1.5314 .
C211 H21E 1.3022 .
C211 H21F 1.6703 .
C203 H20G 0.9824 .
C203 H20H 0.9822 .
C203 H20I 0.9813 .
C202 H20J 1.1513 .
C202 H20K 1.1024 .
C202 H20L 1.0814 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ti1 O0AA C0AA C4AA -101(5) . .
Ti1 O0AA C0AA C13 102(4) . .
Ti1 Ti2 Ti3 Ti3 99.0(3) . 2_656
Ti1 Ti2 Ti3 Ti4 -15.6(3) . .
Ti1 Ti2 Ti3 O5 -164.5(8) . .
Ti1 Ti2 Ti3 O6 -57.4(15) . .
Ti1 Ti2 Ti3 O12 92.9(8) . .
Ti1 Ti2 Ti3 O12 115.4(11) . 2_656
Ti1 Ti2 Ti3 O13 -59.5(12) . .
Ti1 Ti2 Ti3 O14 12.7(8) . .
Ti1 Ti2 O3 C34 -178(4) . .
Ti1 Ti2 Ti4 Ti3 164.9(3) . .
Ti1 Ti2 Ti4 O7 -120.1(12) . .
Ti1 Ti2 Ti4 O8 -22.3(8) . .
Ti1 Ti2 Ti4 O10 39.7(11) . .
Ti1 Ti2 Ti4 O13 -148.9(13) . .
Ti1 Ti2 Ti4 O14 133.8(9) . .
Ti1 Ti2 Ti4 O15 62.0(13) . .
Ti1 Ti2 O4 C45 77(7) . .
Ti1 Ti2 O10 Ti4 -109.5(14) . .
Ti1 Ti2 O13 Ti3 132.7(8) . .
Ti1 Ti2 O13 Ti4 27.2(11) . .
Ti1 O2 C20 C15 -83(4) . .
Ti1 O2 C20 C19 90(4) . .
Ti1 O3 C34 C29 -70(5) . .
Ti1 O3 C34 C33 113(4) . .
Ti1 Ti4 O7 C83 -65(4) . .
Ti1 Ti4 O8 C97 -174(4) . .
Ti1 Ti4 O10 Ti2 106.8(15) . .
Ti1 Ti4 O13 Ti2 -27.6(11) . .
Ti1 Ti4 O13 Ti3 -130.2(9) . .
Ti1 Ti4 O14 Ti3 95.0(11) . .
Ti1 Ti4 O15 C106 -167(3) . .
Ti1 O8 C97 C96 75(4) . .
Ti1 O8 C97 C92 -102(4) . .
Ti1 O9 C103 C104 177(7) . .
O0AA Ti1 Ti2 Ti3 -49.9(12) . .
O0AA Ti1 Ti2 O3 169.1(16) . .
O0AA Ti1 Ti2 Ti4 -65.6(12) . .
O0AA Ti1 Ti2 O4 176.4(17) . .
O0AA Ti1 Ti2 O10 -21.2(16) . .
O0AA Ti1 Ti2 O11 75.8(14) . .
O0AA Ti1 Ti2 O12 6.0(17) . 2_656
O0AA Ti1 Ti2 O13 -85.0(14) . .
O0AA Ti1 O2 C20 89(3) . .
O0AA Ti1 O3 Ti2 -39(6) . .
O0AA Ti1 O3 C34 139(5) . .
O0AA Ti1 Ti4 Ti2 137.1(9) . .
O0AA Ti1 Ti4 Ti3 122.3(9) . .
O0AA Ti1 Ti4 O7 -110.1(14) . .
O0AA Ti1 Ti4 O8 -78.7(15) . .
O0AA Ti1 Ti4 O10 88.3(15) . .
O0AA Ti1 Ti4 O13 155.9(11) . .
O0AA Ti1 Ti4 O14 72.5(13) . .
O0AA Ti1 Ti4 O15 -7.8(12) . .
O0AA Ti1 O8 Ti4 103.3(13) . .
O0AA Ti1 O8 C97 -82(3) . .
O0AA Ti1 O9 C103 136(10) . .
O0AA Ti1 O10 Ti2 164.4(12) . .
O0AA Ti1 O10 Ti4 -95.6(13) . .
O0AA C0AA C4AA C5AA -169(4) . .
O0AA C0AA C4AA C102 15(6) . .
O0AA C0AA C13 C12 172(4) . .
O0AA C0AA C13 C14 -11(6) . .
C0AA C4AA C5AA C6AA 2(8) . .
C0AA C4AA C102 C96 81(5) . .
C0AA C13 C14 C15 -81(5) . .
Ti2 Ti1 O0AA C0AA 174(2) . .
Ti2 Ti1 O2 C20 -138(3) . .
Ti2 Ti1 O3 C34 178(4) . .
Ti2 Ti1 Ti4 Ti3 -14.7(3) . .
Ti2 Ti1 Ti4 O7 112.8(11) . .
Ti2 Ti1 Ti4 O8 144.2(12) . .
Ti2 Ti1 Ti4 O10 -48.7(12) . .
Ti2 Ti1 Ti4 O13 18.9(7) . .
Ti2 Ti1 Ti4 O14 -64.6(10) . .
Ti2 Ti1 Ti4 O15 -144.9(9) . .
Ti2 Ti1 O8 Ti4 -28.9(9) . .
Ti2 Ti1 O8 C97 146(3) . .
Ti2 Ti1 O9 C103 -41(10) . .
Ti2 Ti1 O10 Ti4 100.0(14) . .
Ti2 Ti3 Ti4 Ti1 15.4(3) . .
Ti2 Ti3 Ti4 O7 -126.0(11) . .
Ti2 Ti3 Ti4 O8 -16.9(19) . .
Ti2 Ti3 Ti4 O10 34.9(8) . .
Ti2 Ti3 Ti4 O13 -45.4(12) . .
Ti2 Ti3 Ti4 O14 129.1(12) . .
Ti2 Ti3 Ti4 O15 132.0(11) . .
Ti2 Ti3 O5 C59 -165(8) . .
Ti2 Ti3 O6 C72 -93(3) . .
Ti2 Ti3 O12 Ti2 -113(3) . 2_656
Ti2 Ti3 O12 Ti3 8.6(11) . 2_656
Ti2 Ti3 O13 Ti4 104.7(14) . .
Ti2 Ti3 O14 Ti4 -41.9(9) . .
Ti2 O3 C34 C29 108(5) . .
Ti2 O3 C34 C33 -70(5) . .
Ti2 Ti4 O7 C83 16(5) . .
Ti2 Ti4 O8 Ti1 31.6(10) . .
Ti2 Ti4 O8 C97 -143(3) . .
Ti2 Ti4 O10 Ti1 -106.8(15) . .
Ti2 Ti4 O13 Ti3 -102.5(14) . .
Ti2 Ti4 O14 Ti3 41.4(9) . .
Ti2 Ti4 O15 C106 141(3) . .
Ti2 O4 C45 C40 -47(9) . .
Ti2 O4 C45 C44 125(6) . .
O2 Ti1 O0AA C0AA -104(3) . .
O2 Ti1 Ti2 Ti3 -133.7(8) . .
O2 Ti1 Ti2 O3 85.3(14) . .
O2 Ti1 Ti2 Ti4 -149.4(8) . .
O2 Ti1 Ti2 O4 92.6(15) . .
O2 Ti1 Ti2 O10 -105.0(14) . .
O2 Ti1 Ti2 O11 -8.0(11) . .
O2 Ti1 Ti2 O12 -77.8(14) . 2_656
O2 Ti1 Ti2 O13 -168.8(11) . .
O2 Ti1 O3 Ti2 -90.8(12) . .
O2 Ti1 O3 C34 88(3) . .
O2 Ti1 Ti4 Ti2 42.4(11) . .
O2 Ti1 Ti4 Ti3 27.6(12) . .
O2 Ti1 Ti4 O7 155.2(15) . .
O2 Ti1 Ti4 O8 -173.4(16) . .
O2 Ti1 Ti4 O10 -6.4(16) . .
O2 Ti1 Ti4 O13 61.2(14) . .
O2 Ti1 Ti4 O14 -22.2(15) . .
O2 Ti1 Ti4 O15 -102.5(14) . .
O2 Ti1 O8 Ti4 24(6) . .
O2 Ti1 O8 C97 -161(5) . .
O2 Ti1 O9 C103 -133(10) . .
O2 Ti1 O10 Ti2 75.2(12) . .
O2 Ti1 O10 Ti4 175.2(12) . .
C4AA C0AA C13 C12 11(7) . .
C4AA C0AA C13 C14 -172(4) . .
C4AA C5AA C6AA C7AA -177(4) . .
C4AA C5AA C6AA C12 8(7) . .
Ti3 Ti2 O3 Ti1 -77.8(16) . .
Ti3 Ti2 O3 C34 104(4) . .
Ti3 Ti2 Ti4 Ti1 -164.9(3) . .
Ti3 Ti2 Ti4 O7 74.9(12) . .
Ti3 Ti2 Ti4 O8 172.7(8) . .
Ti3 Ti2 Ti4 O10 -125.2(11) . .
Ti3 Ti2 Ti4 O13 46.2(12) . .
Ti3 Ti2 Ti4 O14 -31.1(8) . .
Ti3 Ti2 Ti4 O15 -102.9(13) . .
Ti3 Ti2 O4 C45 -65(6) . .
Ti3 Ti2 O10 Ti1 156.0(10) . .
Ti3 Ti2 O10 Ti4 46.4(8) . .
Ti3 Ti2 O13 Ti4 -105.5(14) . .
Ti3 Ti3 Ti4 Ti1 -47.3(4) 2_656 .
Ti3 Ti3 Ti4 Ti2 -62.8(3) 2_656 .
Ti3 Ti3 Ti4 O7 171.2(11) 2_656 .
Ti3 Ti3 Ti4 O8 -79.7(19) 2_656 .
Ti3 Ti3 Ti4 O10 -27.9(8) 2_656 .
Ti3 Ti3 Ti4 O13 -108.1(12) 2_656 .
Ti3 Ti3 Ti4 O14 66.4(12) 2_656 .
Ti3 Ti3 Ti4 O15 69.3(11) 2_656 .
Ti3 Ti3 O5 C59 -91(8) 2_656 .
Ti3 Ti3 O6 C72 122(3) 2_656 .
Ti3 Ti3 O12 Ti2 -121(3) 2_656 2_656
Ti3 Ti3 O13 Ti2 -22.0(11) 2_656 .
Ti3 Ti3 O13 Ti4 82.7(10) 2_656 .
Ti3 Ti3 O14 Ti4 -115.7(10) 2_656 .
Ti3 Ti4 O7 C83 72(4) . .
Ti3 Ti4 O8 Ti1 46(2) . .
Ti3 Ti4 O8 C97 -128(3) . .
Ti3 Ti4 O10 Ti1 -150.9(10) . .
Ti3 Ti4 O10 Ti2 -44.1(8) . .
Ti3 Ti4 O13 Ti2 102.5(14) . .
Ti3 Ti4 O15 C106 65(4) . .
Ti3 O5 C59 C51 155(6) . .
Ti3 O5 C59 C58 -10(11) . .
Ti3 O6 C72 C67 -60(6) . .
Ti3 O6 C72 C71 126(3) . .
O3 Ti1 O0AA C0AA -155(5) . .
O3 Ti1 Ti2 Ti3 141.1(12) . .
O3 Ti1 Ti2 Ti4 125.3(12) . .
O3 Ti1 Ti2 O4 7.3(17) . .
O3 Ti1 Ti2 O10 169.8(17) . .
O3 Ti1 Ti2 O11 -93.2(14) . .
O3 Ti1 Ti2 O12 -163.1(16) . 2_656
O3 Ti1 Ti2 O13 106.0(14) . .
O3 Ti1 O2 C20 -101(3) . .
O3 Ti1 Ti4 Ti2 -30.1(7) . .
O3 Ti1 Ti4 Ti3 -44.8(7) . .
O3 Ti1 Ti4 O7 82.8(13) . .
O3 Ti1 Ti4 O8 114.2(14) . .
O3 Ti1 Ti4 O10 -78.8(14) . .
O3 Ti1 Ti4 O13 -11.2(10) . .
O3 Ti1 Ti4 O14 -94.6(12) . .
O3 Ti1 Ti4 O15 -174.9(11) . .
O3 Ti1 O8 Ti4 -65.1(12) . .
O3 Ti1 O8 C97 110(3) . .
O3 Ti1 O9 C103 -50(10) . .
O3 Ti1 O10 Ti2 -6.4(10) . .
O3 Ti1 O10 Ti4 93.6(12) . .
O3 Ti2 Ti3 Ti3 151.5(15) . 2_656
O3 Ti2 Ti3 Ti4 36.9(15) . .
O3 Ti2 Ti3 O5 -112.1(16) . .
O3 Ti2 Ti3 O6 -5(2) . .
O3 Ti2 Ti3 O12 167.9(18) . 2_656
O3 Ti2 Ti3 O12 145.4(16) . .
O3 Ti2 Ti3 O13 -7.0(18) . .
O3 Ti2 Ti3 O14 65.1(16) . .
O3 Ti2 Ti4 Ti1 34.1(8) . .
O3 Ti2 Ti4 Ti3 -160.9(8) . .
O3 Ti2 Ti4 O7 -86.0(14) . .
O3 Ti2 Ti4 O8 11.8(11) . .
O3 Ti2 Ti4 O10 73.9(13) . .
O3 Ti2 Ti4 O13 -114.7(15) . .
O3 Ti2 Ti4 O14 167.9(11) . .
O3 Ti2 Ti4 O15 96.2(15) . .
O3 Ti2 O4 C45 82(6) . .
O3 Ti2 O10 Ti1 7.1(12) . .
O3 Ti2 O10 Ti4 -102.4(12) . .
O3 Ti2 O13 Ti3 176.0(10) . .
O3 Ti2 O13 Ti4 70.5(13) . .
C5AA C4AA C102 C96 -95(5) . .
C5AA C6AA C7AA C3AA 33(19) . .
C5AA C6AA C7AA C8AA -97(15) . .
C5AA C6AA C7AA C9AA 156(12) . .
C5AA C6AA C7AA C2AA 58(7) . .
C5AA C6AA C7AA C8 -55(7) . .
C5AA C6AA C7AA C1AA -167(6) . .
C5AA C6AA C12 C13 -7(6) . .
Ti4 Ti1 O0AA C0AA 125(3) . .
Ti4 Ti1 Ti2 Ti3 15.8(3) . .
Ti4 Ti1 Ti2 O3 -125.3(12) . .
Ti4 Ti1 Ti2 O4 -118.0(13) . .
Ti4 Ti1 Ti2 O10 44.4(12) . .
Ti4 Ti1 Ti2 O11 141.5(8) . .
Ti4 Ti1 Ti2 O12 71.6(12) . 2_656
Ti4 Ti1 Ti2 O13 -19.4(8) . .
Ti4 Ti1 O2 C20 -172(3) . .
Ti4 Ti1 O3 Ti2 43.0(9) . .
Ti4 Ti1 O3 C34 -139(3) . .
Ti4 Ti1 O8 C97 175(3) . .
Ti4 Ti1 O9 C103 26(10) . .
Ti4 Ti1 O10 Ti2 -100.0(15) . .
Ti4 Ti2 Ti3 Ti3 114.6(2) . 2_656
Ti4 Ti2 Ti3 O5 -149.0(8) . .
Ti4 Ti2 Ti3 O6 -41.8(14) . .
Ti4 Ti2 Ti3 O12 131.0(11) . 2_656
Ti4 Ti2 Ti3 O12 108.5(8) . .
Ti4 Ti2 Ti3 O13 -43.9(11) . .
Ti4 Ti2 Ti3 O14 28.3(7) . .
Ti4 Ti2 O3 Ti1 -45.7(9) . .
Ti4 Ti2 O3 C34 136(4) . .
Ti4 Ti2 O4 C45 -7(7) . .
Ti4 Ti2 O10 Ti1 109.5(14) . .
Ti4 Ti2 O13 Ti3 105.5(14) . .
Ti4 Ti3 O5 C59 150(8) . .
Ti4 Ti3 O6 C72 -128(3) . .
Ti4 Ti3 O12 Ti2 -45(3) . 2_656
Ti4 Ti3 O12 Ti3 75.9(10) . 2_656
Ti4 Ti3 O13 Ti2 -104.7(14) . .
Ti4 O7 C83 C78 -127(5) . .
Ti4 O7 C83 C82 60(5) . .
Ti4 O8 C97 C96 -111(4) . .
Ti4 O8 C97 C92 71(5) . .
Ti4 O15 C106 C107 170(3) . .
Ti4 O15 C106 C108 -13(7) . .
O4 Ti2 Ti3 Ti3 -113.5(9) . 2_656
O4 Ti2 Ti3 Ti4 131.9(10) . .
O4 Ti2 Ti3 O5 -17.1(12) . .
O4 Ti2 Ti3 O6 90.1(17) . .
O4 Ti2 Ti3 O12 -97.1(14) . 2_656
O4 Ti2 Ti3 O12 -119.6(12) . .
O4 Ti2 Ti3 O13 88.0(15) . .
O4 Ti2 Ti3 O14 160.2(12) . .
O4 Ti2 O3 Ti1 -174.6(13) . .
O4 Ti2 O3 C34 7(4) . .
O4 Ti2 Ti4 Ti1 122.8(12) . .
O4 Ti2 Ti4 Ti3 -72.3(12) . .
O4 Ti2 Ti4 O7 2.6(17) . .
O4 Ti2 Ti4 O8 100.4(14) . .
O4 Ti2 Ti4 O10 162.5(16) . .
O4 Ti2 Ti4 O13 -26.1(17) . .
O4 Ti2 Ti4 O14 -103.4(15) . .
O4 Ti2 Ti4 O15 -175.2(17) . .
O4 Ti2 O10 Ti1 53(5) . .
O4 Ti2 O10 Ti4 -57(5) . .
O4 Ti2 O13 Ti3 -94.5(13) . .
O4 Ti2 O13 Ti4 160.0(13) . .
C6AA C12 C13 C0AA -2(7) . .
C6AA C12 C13 C14 -179(4) . .
O5 Ti3 Ti4 Ti1 71.1(14) . .
O5 Ti3 Ti4 Ti2 55.6(14) . .
O5 Ti3 Ti4 O7 -70.4(17) . .
O5 Ti3 Ti4 O8 39(2) . .
O5 Ti3 Ti4 O10 90.5(16) . .
O5 Ti3 Ti4 O13 10.3(18) . .
O5 Ti3 Ti4 O14 -175.2(18) . .
O5 Ti3 Ti4 O15 -172.3(17) . .
O5 Ti3 O6 C72 14(4) . .
O5 Ti3 O12 Ti2 147(3) . 2_656
O5 Ti3 O12 Ti3 -92.2(11) . 2_656
O5 Ti3 O13 Ti2 81.9(13) . .
O5 Ti3 O13 Ti4 -173.4(11) . .
O5 Ti3 O14 Ti4 75(21) . .
C7AA C6AA C12 C13 178(4) . .
O6 Ti3 Ti4 Ti1 172.6(8) . .
O6 Ti3 Ti4 Ti2 157.1(8) . .
O6 Ti3 Ti4 O7 31.1(13) . .
O6 Ti3 Ti4 O8 140(2) . .
O6 Ti3 Ti4 O10 -168.0(11) . .
O6 Ti3 Ti4 O13 111.7(14) . .
O6 Ti3 Ti4 O14 -73.7(14) . .
O6 Ti3 Ti4 O15 -70.9(13) . .
O6 Ti3 O5 C59 49(8) . .
O6 Ti3 O12 Ti2 51(3) . 2_656
O6 Ti3 O12 Ti3 171.7(10) . 2_656
O6 Ti3 O13 Ti2 -178.7(11) . .
O6 Ti3 O13 Ti4 -74.1(13) . .
O6 Ti3 O14 Ti4 104.5(12) . .
O7 Ti4 O8 Ti1 155.9(13) . .
O7 Ti4 O8 C97 -18(3) . .
O7 Ti4 O10 Ti1 -48(4) . .
O7 Ti4 O10 Ti2 59(3) . .
O7 Ti4 O13 Ti2 -156.4(14) . .
O7 Ti4 O13 Ti3 101.1(14) . .
O7 Ti4 O14 Ti3 -82.9(13) . .
O7 Ti4 O15 C106 -37(3) . .
O8 Ti1 O0AA C0AA 88(3) . .
O8 Ti1 Ti2 Ti3 36.6(8) . .
O8 Ti1 Ti2 O3 -104.5(14) . .
O8 Ti1 Ti2 Ti4 20.8(8) . .
O8 Ti1 Ti2 O4 -97.2(15) . .
O8 Ti1 Ti2 O10 65.3(14) . .
O8 Ti1 Ti2 O11 162.3(11) . .
O8 Ti1 Ti2 O12 92.4(14) . 2_656
O8 Ti1 Ti2 O13 1.4(11) . .
O8 Ti1 O2 C20 169(5) . .
O8 Ti1 O3 Ti2 77.0(12) . .
O8 Ti1 O3 C34 -105(3) . .
O8 Ti1 Ti4 Ti2 -144.2(12) . .
O8 Ti1 Ti4 Ti3 -159.0(12) . .
O8 Ti1 Ti4 O7 -31.4(16) . .
O8 Ti1 Ti4 O10 167.0(17) . .
O8 Ti1 Ti4 O13 -125.4(14) . .
O8 Ti1 Ti4 O14 151.2(16) . .
O8 Ti1 Ti4 O15 70.9(15) . .
O8 Ti1 O9 C103 46(10) . .
O8 Ti1 O10 Ti2 -108.2(12) . .
O8 Ti1 O10 Ti4 -8.2(11) . .
O8 Ti4 O7 C83 -84(4) . .
O8 Ti4 O10 Ti1 8.6(11) . .
O8 Ti4 O10 Ti2 115.4(12) . .
O8 Ti4 O13 Ti2 -64.0(15) . .
O8 Ti4 O13 Ti3 -166.6(11) . .
O8 Ti4 O14 Ti3 144(2) . .
O8 Ti4 O15 C106 -128(3) . .
O9 Ti1 O0AA C0AA -3(3) . .
O9 Ti1 Ti2 Ti3 126.3(11) . .
O9 Ti1 Ti2 O3 -14.8(15) . .
O9 Ti1 Ti2 Ti4 110.6(11) . .
O9 Ti1 Ti2 O4 -7.5(17) . .
O9 Ti1 Ti2 O10 155.0(16) . .
O9 Ti1 Ti2 O11 -108.0(13) . .
O9 Ti1 Ti2 O12 -177.9(16) . 2_656
O9 Ti1 Ti2 O13 91.2(14) . .
O9 Ti1 O2 C20 -16(3) . .
O9 Ti1 O3 Ti2 167.6(13) . .
O9 Ti1 O3 C34 -14(3) . .
O9 Ti1 Ti4 Ti2 -109.5(11) . .
O9 Ti1 Ti4 Ti3 -124.2(11) . .
O9 Ti1 Ti4 O7 3.3(16) . .
O9 Ti1 Ti4 O8 34.8(16) . .
O9 Ti1 Ti4 O10 -158.2(17) . .
O9 Ti1 Ti4 O13 -90.6(14) . .
O9 Ti1 Ti4 O14 -174.0(15) . .
O9 Ti1 Ti4 O15 105.7(14) . .
O9 Ti1 O8 Ti4 -151.5(13) . .
O9 Ti1 O8 C97 23(3) . .
O9 Ti1 O10 Ti2 -55(3) . .
O9 Ti1 O10 Ti4 45(3) . .
O9 C103 C104 C105 59(9) . .
O10 Ti1 O0AA C0AA 161(3) . .
O10 Ti1 Ti2 Ti3 -28.7(12) . .
O10 Ti1 Ti2 O3 -169.8(17) . .
O10 Ti1 Ti2 Ti4 -44.4(12) . .
O10 Ti1 Ti2 O4 -162.4(17) . .
O10 Ti1 Ti2 O11 97.0(14) . .
O10 Ti1 Ti2 O12 27.1(16) . 2_656
O10 Ti1 Ti2 O13 -63.8(14) . .
O10 Ti1 O2 C20 -176(3) . .
O10 Ti1 O3 Ti2 6.6(11) . .
O10 Ti1 O3 C34 -175(3) . .
O10 Ti1 Ti4 Ti2 48.7(12) . .
O10 Ti1 Ti4 Ti3 34.0(12) . .
O10 Ti1 Ti4 O7 161.6(16) . .
O10 Ti1 Ti4 O8 -167.0(17) . .
O10 Ti1 Ti4 O13 67.6(14) . .
O10 Ti1 Ti4 O14 -15.8(16) . .
O10 Ti1 Ti4 O15 -96.1(15) . .
O10 Ti1 O8 Ti4 7.9(10) . .
O10 Ti1 O8 C97 -177(3) . .
O10 Ti1 O9 C103 -4(11) . .
O10 Ti2 Ti3 Ti3 82.4(7) . 2_656
O10 Ti2 Ti3 Ti4 -32.2(7) . .
O10 Ti2 Ti3 O5 178.9(11) . .
O10 Ti2 Ti3 O6 -74.0(16) . .
O10 Ti2 Ti3 O12 98.8(13) . 2_656
O10 Ti2 Ti3 O12 76.3(11) . .
O10 Ti2 Ti3 O13 -76.1(13) . .
O10 Ti2 Ti3 O14 -3.9(10) . .
O10 Ti2 O3 Ti1 -6.2(10) . .
O10 Ti2 O3 C34 176(4) . .
O10 Ti2 Ti4 Ti1 -39.7(11) . .
O10 Ti2 Ti4 Ti3 125.2(11) . .
O10 Ti2 Ti4 O7 -159.9(16) . .
O10 Ti2 Ti4 O8 -62.1(13) . .
O10 Ti2 Ti4 O13 171.4(16) . .
O10 Ti2 Ti4 O14 94.1(14) . .
O10 Ti2 Ti4 O15 22.3(16) . .
O10 Ti2 O4 C45 37(9) . .
O10 Ti2 O13 Ti3 99.9(12) . .
O10 Ti2 O13 Ti4 -5.7(11) . .
O10 Ti4 O7 C83 -30(6) . .
O10 Ti4 O8 Ti1 -7.9(11) . .
O10 Ti4 O8 C97 178(3) . .
O10 Ti4 O13 Ti2 6.1(12) . .
O10 Ti4 O13 Ti3 -96.5(12) . .
O10 Ti4 O14 Ti3 85.6(11) . .
O10 Ti4 O15 C106 157(3) . .
O11 Ti2 Ti3 Ti3 0.8(9) . 2_656
O11 Ti2 Ti3 Ti4 -113.8(9) . .
O11 Ti2 Ti3 O5 97.3(12) . .
O11 Ti2 Ti3 O6 -155.6(16) . .
O11 Ti2 Ti3 O12 -5.3(12) . .
O11 Ti2 Ti3 O12 17.3(13) . 2_656
O11 Ti2 Ti3 O13 -157.6(15) . .
O11 Ti2 Ti3 O14 -85.5(11) . .
O11 Ti2 O3 Ti1 78.9(11) . .
O11 Ti2 O3 C34 -99(4) . .
O11 Ti2 Ti4 Ti1 -47.3(9) . .
O11 Ti2 Ti4 Ti3 117.6(9) . .
O11 Ti2 Ti4 O7 -167.5(14) . .
O11 Ti2 Ti4 O8 -69.7(12) . .
O11 Ti2 Ti4 O10 -7.6(13) . .
O11 Ti2 Ti4 O13 163.8(15) . .
O11 Ti2 Ti4 O14 86.5(12) . .
O11 Ti2 Ti4 O15 14.7(16) . .
O11 Ti2 O4 C45 165(6) . .
O11 Ti2 O10 Ti1 -76.8(12) . .
O11 Ti2 O10 Ti4 173.7(11) . .
O11 Ti2 O13 Ti3 63(3) . .
O11 Ti2 O13 Ti4 -42(4) . .
O12 Ti2 Ti3 Ti3 -16.4(10) 2_656 2_656
O12 Ti2 Ti3 Ti4 -131.0(11) 2_656 .
O12 Ti2 Ti3 O5 80.0(13) 2_656 .
O12 Ti2 Ti3 O6 -172.8(18) 2_656 .
O12 Ti2 Ti3 O12 -22.5(6) 2_656 .
O12 Ti2 Ti3 O13 -174.9(16) 2_656 .
O12 Ti2 Ti3 O14 -102.8(12) 2_656 .
O12 Ti2 O3 Ti1 65(5) 2_656 .
O12 Ti2 O3 C34 -113(5) 2_656 .
O12 Ti2 Ti4 Ti1 -132.4(8) 2_656 .
O12 Ti2 Ti4 Ti3 32.5(8) 2_656 .
O12 Ti2 Ti4 O7 107.5(14) 2_656 .
O12 Ti2 Ti4 O8 -154.8(11) 2_656 .
O12 Ti2 Ti4 O10 -92.7(13) 2_656 .
O12 Ti2 Ti4 O13 78.7(15) 2_656 .
O12 Ti2 Ti4 O14 1.4(12) 2_656 .
O12 Ti2 Ti4 O15 -70.4(15) 2_656 .
O12 Ti2 O4 C45 -110(6) 2_656 .
O12 Ti2 O10 Ti1 -159.2(12) 2_656 .
O12 Ti2 O10 Ti4 91.3(12) 2_656 .
O12 Ti2 O13 Ti3 3.6(11) 2_656 .
O12 Ti2 O13 Ti4 -101.9(12) 2_656 .
O12 Ti3 Ti4 Ti1 -11.7(7) 2_656 .
O12 Ti3 Ti4 Ti1 -89.9(10) . .
O12 Ti3 Ti4 Ti2 -27.1(7) 2_656 .
O12 Ti3 Ti4 Ti2 -105.3(9) . .
O12 Ti3 Ti4 O7 -153.1(12) 2_656 .
O12 Ti3 Ti4 O7 128.7(14) . .
O12 Ti3 Ti4 O8 -44(2) 2_656 .
O12 Ti3 Ti4 O8 -122(2) . .
O12 Ti3 Ti4 O10 -70.4(12) . .
O12 Ti3 Ti4 O10 7.8(10) 2_656 .
O12 Ti3 Ti4 O13 -150.7(15) . .
O12 Ti3 Ti4 O13 -72.5(13) 2_656 .
O12 Ti3 Ti4 O14 102.0(13) 2_656 .
O12 Ti3 Ti4 O14 23.8(15) . .
O12 Ti3 Ti4 O15 104.9(13) 2_656 .
O12 Ti3 Ti4 O15 26.7(14) . .
O12 Ti3 O5 C59 -129(8) 2_656 .
O12 Ti3 O5 C59 -47(8) . .
O12 Ti3 O6 C72 114(3) . .
O12 Ti3 O6 C72 161(13) 2_656 .
O12 Ti3 O12 Ti2 -126(3) 2_656 2_656
O12 Ti3 O12 Ti3 -4.9(13) 2_656 2_656
O12 Ti3 O13 Ti2 -51(2) . .
O12 Ti3 O13 Ti2 -3.2(10) 2_656 .
O12 Ti3 O13 Ti4 101.5(12) 2_656 .
O12 Ti3 O13 Ti4 54(2) . .
O12 Ti3 O14 Ti4 -78.0(12) 2_656 .
O12 Ti3 O14 Ti4 -159.0(13) . .
C12 C6AA C7AA C3AA -153(18) . .
C12 C6AA C7AA C8AA 77(15) . .
C12 C6AA C7AA C9AA -29(13) . .
C12 C6AA C7AA C2AA -128(6) . .
C12 C6AA C7AA C8 120(6) . .
C12 C6AA C7AA C1AA 8(7) . .
C12 C13 C14 C15 96(5) . .
O13 Ti2 Ti3 Ti3 158.5(11) . 2_656
O13 Ti2 Ti3 Ti4 43.9(11) . .
O13 Ti2 Ti3 O5 -105.1(14) . .
O13 Ti2 Ti3 O6 2.1(18) . .
O13 Ti2 Ti3 O12 152.4(14) . .
O13 Ti2 Ti3 O12 174.9(16) . 2_656
O13 Ti2 Ti3 O14 72.1(13) . .
O13 Ti2 O3 Ti1 -82.7(12) . .
O13 Ti2 O3 C34 99(4) . .
O13 Ti2 Ti4 Ti1 148.9(13) . .
O13 Ti2 Ti4 Ti3 -46.2(12) . .
O13 Ti2 Ti4 O7 28.7(16) . .
O13 Ti2 Ti4 O8 126.5(15) . .
O13 Ti2 Ti4 O10 -171.4(16) . .
O13 Ti2 Ti4 O14 -77.3(15) . .
O13 Ti2 Ti4 O15 -149.1(18) . .
O13 Ti2 O4 C45 -23(6) . .
O13 Ti2 O10 Ti1 115.1(13) . .
O13 Ti2 O10 Ti4 5.6(11) . .
O13 Ti3 Ti4 Ti1 60.8(12) . .
O13 Ti3 Ti4 Ti2 45.4(12) . .
O13 Ti3 Ti4 O7 -80.6(16) . .
O13 Ti3 Ti4 O8 28(2) . .
O13 Ti3 Ti4 O10 80.3(14) . .
O13 Ti3 Ti4 O14 174.5(17) . .
O13 Ti3 Ti4 O15 177.4(16) . .
O13 Ti3 O5 C59 156(8) . .
O13 Ti3 O6 C72 -92(3) . .
O13 Ti3 O12 Ti2 -79(4) . 2_656
O13 Ti3 O12 Ti3 42(2) . 2_656
O13 Ti3 O14 Ti4 -3.5(11) . .
O13 Ti4 O7 C83 33(4) . .
O13 Ti4 O8 Ti1 65.9(14) . .
O13 Ti4 O8 C97 -108(3) . .
O13 Ti4 O10 Ti1 -112.2(13) . .
O13 Ti4 O10 Ti2 -5.4(10) . .
O13 Ti4 O14 Ti3 3.5(11) . .
O13 Ti4 O15 C106 69(5) . .
C13 C0AA C4AA C5AA -11(7) . .
C13 C0AA C4AA C102 173(4) . .
C13 C14 C15 C16 -78(5) . .
C13 C14 C15 C20 101(5) . .
O14 Ti3 Ti4 Ti1 -113.7(12) . .
O14 Ti3 Ti4 Ti2 -129.1(12) . .
O14 Ti3 Ti4 O7 104.9(16) . .
O14 Ti3 Ti4 O8 -146(2) . .
O14 Ti3 Ti4 O10 -94.2(14) . .
O14 Ti3 Ti4 O13 -174.5(17) . .
O14 Ti3 Ti4 O15 2.9(15) . .
O14 Ti3 O5 C59 79(23) . .
O14 Ti3 O6 C72 -164(4) . .
O14 Ti3 O12 Ti2 -31(3) . 2_656
O14 Ti3 O12 Ti3 90.3(10) . 2_656
O14 Ti3 O13 Ti2 -101.2(12) . .
O14 Ti3 O13 Ti4 3.4(11) . .
O14 Ti4 O7 C83 113(4) . .
O14 Ti4 O8 Ti1 -69(3) . .
O14 Ti4 O8 C97 116(4) . .
O14 Ti4 O10 Ti1 167.4(13) . .
O14 Ti4 O10 Ti2 -85.8(11) . .
O14 Ti4 O13 Ti2 98.8(13) . .
O14 Ti4 O13 Ti3 -3.7(11) . .
O14 Ti4 O15 C106 67(3) . .
C14 C15 C16 C17 -175(4) . .
C14 C15 C20 O2 -5(6) . .
C14 C15 C20 C19 -178(4) . .
O15 Ti4 O7 C83 -166(4) . .
O15 Ti4 O8 Ti1 -107.5(13) . .
O15 Ti4 O8 C97 78(3) . .
O15 Ti4 O10 Ti1 87.6(13) . .
O15 Ti4 O10 Ti2 -165.6(11) . .
O15 Ti4 O13 Ti2 96(4) . .
O15 Ti4 O13 Ti3 -7(4) . .
O15 Ti4 O14 Ti3 -177.5(13) . .
C15 C16 C17 C18 -5(7) . .
C15 C16 C17 C21 -177(6) . .
C16 C15 C20 O2 174(3) . .
C16 C15 C20 C19 1(6) . .
C16 C17 C18 C19 -1(6) . .
C16 C17 C21 C22 -8(10) . .
C16 C17 C21 C24 121(6) . .
C16 C17 C21 C23 -107(6) . .
C17 C18 C19 C20 9(7) . .
C17 C18 C19 C28 178(4) . .
C18 C17 C21 C22 179(6) . .
C18 C17 C21 C24 -51(7) . .
C18 C17 C21 C23 81(6) . .
C18 C19 C20 O2 179(4) . .
C18 C19 C20 C15 -9(7) . .
C18 C19 C28 C29 93(5) . .
C19 C28 C29 C30 -88(6) . .
C19 C28 C29 C34 86(7) . .
C20 C15 C16 C17 6(6) . .
C20 C19 C28 C29 -98(6) . .
C21 C17 C18 C19 172(5) . .
C28 C19 C20 O2 11(6) . .
C28 C19 C20 C15 -176(4) . .
C28 C29 C30 C31 -171(5) . .
C28 C29 C34 O3 -8(8) . .
C28 C29 C34 C33 170(5) . .
C29 C30 C31 C32 -7(8) . .
C29 C30 C31 C35 176(7) . .
C30 C29 C34 O3 167(4) . .
C30 C29 C34 C33 -16(8) . .
C30 C31 C32 C33 2(9) . .
C30 C31 C35 C37 51(10) . .
C30 C31 C35 C38 -70(9) . .
C30 C31 C35 C36 -176(7) . .
C31 C32 C33 C34 -4(9) . .
C31 C32 C33 C39 164(6) . .
C32 C31 C35 C37 -126(7) . .
C32 C31 C35 C38 113(8) . .
C32 C31 C35 C36 7(11) . .
C32 C33 C34 O3 -171(4) . .
C32 C33 C34 C29 12(7) . .
C32 C33 C39 C40 -81(5) . .
C33 C39 C40 C41 106(4) . .
C33 C39 C40 C45 -74(5) . .
C34 C29 C30 C31 14(8) . .
C34 C33 C39 C40 85(6) . .
C35 C31 C32 C33 179(7) . .
C39 C33 C34 O3 22(7) . .
C39 C33 C34 C29 -155(5) . .
C39 C40 C41 C42 178(4) . .
C39 C40 C45 O4 3(6) . .
C39 C40 C45 C44 -168(4) . .
C40 C41 C42 C43 -5(8) . .
C40 C41 C42 C46 172(4) . .
C41 C40 C45 O4 -177(4) . .
C41 C40 C45 C44 12(7) . .
C41 C42 C43 C44 1(9) . .
C41 C42 C46 C48 -74(6) . .
C41 C42 C46 C47 44(6) . .
C41 C42 C46 C49 158(5) . .
C42 C43 C44 C45 8(7) . .
C42 C43 C44 C50 -175(5) . .
C43 C42 C46 C48 104(6) . .
C43 C42 C46 C47 -139(6) . .
C43 C42 C46 C49 -25(7) . .
C43 C44 C45 O4 174(4) . .
C43 C44 C45 C40 -15(6) . .
C43 C44 C50 C51 58(5) . .
C44 C50 C51 C52 -67(7) . .
C44 C50 C51 C53 -104(6) . .
C44 C50 C51 C59 84(4) . .
C45 C40 C41 C42 -2(7) . .
C45 C44 C50 C51 -125(4) . .
C46 C42 C43 C44 -176(4) . .
C50 C44 C45 O4 -3(5) . .
C50 C44 C45 C40 168(4) . .
C50 C51 C52 C54 -177(8) . .
C50 C51 C53 C55 -167(8) . .
C50 C51 C59 O5 2(6) . .
C50 C51 C59 C58 169(4) . .
C51 C52 C54 C56 -28(14) . .
C51 C52 C54 C61 178(7) . .
C51 C53 C55 C57 -3(15) . .
C51 C53 C55 C60 -165(7) . .
C52 C51 C53 C55 84(16) . .
C52 C51 C59 O5 159(5) . .
C52 C51 C59 C58 -34(6) . .
C52 C54 C56 C58 23(12) . .
C52 C54 C61 C62 113(11) . .
C53 C51 C52 C54 -82(16) . .
C53 C51 C59 O5 -171(6) . .
C53 C51 C59 C58 -4(7) . .
C53 C55 C57 C58 1(15) . .
C53 C55 C60 C65 -84(9) . .
C54 C56 C58 C57 52(11) . .
C54 C56 C58 C59 -30(9) . .
C54 C56 C58 C66 -177(5) . .
C55 C57 C58 C56 -117(17) . .
C55 C57 C58 C59 -1(11) . .
C55 C57 C58 C66 178(7) . .
C56 C54 C61 C62 -44(9) . .
C56 C58 C59 O5 -155(6) . .
C56 C58 C59 C51 38(7) . .
C56 C58 C66 C67 75(6) . .
C57 C55 C60 C65 115(9) . .
C57 C58 C59 O5 169(5) . .
C57 C58 C59 C51 2(6) . .
C57 C58 C66 C67 105(7) . .
C58 C66 C67 C68 -81(6) . .
C58 C66 C67 C72 101(5) . .
C59 C51 C52 C54 33(11) . .
C59 C51 C53 C55 4(12) . .
C59 C58 C66 C67 -75(5) . .
C61 C54 C56 C58 -178(6) . .
C60 C55 C57 C58 161(7) . .
C66 C58 C59 O5 -10(6) . .
C66 C58 C59 C51 -177(4) . .
C66 C67 C68 C69 -177(4) . .
C66 C67 C72 O6 4(6) . .
C66 C67 C72 C71 178(4) . .
C67 C68 C69 C70 -4(8) . .
C67 C68 C69 C73 -174(5) . .
C68 C67 C72 O6 -174(4) . .
C68 C67 C72 C71 -1(7) . .
C68 C69 C70 C71 5(8) . .
C68 C69 C73 C75 121(5) . .
C68 C69 C73 C76 -6(7) . .
C68 C69 C73 C74 -119(5) . .
C69 C70 C71 C72 -3(7) . .
C69 C70 C71 C77 174(5) . .
C70 C69 C73 C75 -50(7) . .
C70 C69 C73 C76 -177(5) . .
C70 C69 C73 C74 70(7) . .
C70 C71 C72 O6 176(4) . .
C70 C71 C72 C67 1(6) . .
C70 C71 C77 C78 80(5) . .
C71 C77 C78 C79 -59(6) . .
C71 C77 C78 C83 116(5) . .
C72 C67 C68 C69 2(7) . .
C72 C71 C77 C78 -103(5) . .
C73 C69 C70 C71 175(4) . .
C77 C71 C72 O6 -2(6) . .
C77 C71 C72 C67 -176(4) . .
C77 C78 C79 C80 -178(5) . .
C77 C78 C83 O7 8(6) . .
C77 C78 C83 C82 -179(4) . .
C78 C79 C80 C81 -3(10) . .
C78 C79 C80 C84 167(6) . .
C79 C78 C83 O7 -178(4) . .
C79 C78 C83 C82 -5(7) . .
C79 C80 C81 C82 -4(9) . .
C79 C80 C84 C89 -115(6) . .
C79 C80 C84 C87 129(6) . .
C79 C80 C84 C85 7(7) . .
C79 C80 C84 C85A 8(8) . .
C79 C80 C84 C87A 128(6) . .
C79 C80 C84 C89A -116(6) . .
C80 C81 C82 C83 6(9) . .
C80 C81 C82 C91 -172(6) . .
C81 C80 C84 C89 55(7) . .
C81 C80 C84 C87 -62(7) . .
C81 C80 C84 C85 177(6) . .
C81 C80 C84 C85A 177(6) . .
C81 C80 C84 C87A -62(7) . .
C81 C80 C84 C89A 54(7) . .
C81 C82 C83 O7 171(4) . .
C81 C82 C83 C78 -2(7) . .
C81 C82 C91 C92 -108(5) . .
C82 C91 C92 C93 81(5) . .
C82 C91 C92 C97 -100(4) . .
C83 C78 C79 C80 7(9) . .
C83 C82 C91 C92 75(5) . .
C84 C80 C81 C82 -174(6) . .
C91 C82 C83 O7 -11(6) . .
C91 C82 C83 C78 176(4) . .
C91 C92 C97 O8 -2(6) . .
C91 C92 C97 C96 -179(4) . .
C93 C94 C95 C96 -11(6) . .
C93 C94 C98 C100 -122(4) . .
C93 C94 C98 C101 124(4) . .
C93 C94 C98 C99 9(6) . .
C93 C92 C97 O8 177(4) . .
C93 C92 C97 C96 -1(7) . .
C94 C93 C92 C91 172(4) . .
C94 C93 C92 C97 -7(7) . .
C94 C95 C96 C102 -178(4) . .
C94 C95 C96 C97 4(6) . .
C95 C94 C98 C100 51(5) . .
C95 C94 C98 C101 -63(5) . .
C95 C94 C98 C99 -179(5) . .
C95 C96 C102 C4AA 87(5) . .
C95 C96 C97 O8 -175(3) . .
C95 C96 C97 C92 2(6) . .
C102 C4AA C5AA C6AA 177(4) . .
C102 C96 C97 O8 6(7) . .
C102 C96 C97 C92 -176(4) . .
C92 C93 C94 C95 13(7) . .
C92 C93 C94 C98 -175(4) . .
C97 C96 C102 C4AA -95(6) . .
C98 C94 C95 C96 177(4) . .
