#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:06:27 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302607 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719370.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_7719370
loop_
_publ_author_name
'Xiong, Chunyan'
'Zhang, Jinwei'
'An, Jingyi'
'Yuan, Zhiqiang'
'Li, Zhaoxin'
'Liu, Yanhong'
'Hu, Shaowei'
_publ_section_title
;
 Tripodal bisphenolate-bisphosphine ligands with hybrid hard/soft donors:
 titanium complexes and dinitrogen activation.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14142
_journal_page_last               14149
_journal_paper_doi               10.1039/d5dt01492a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C43.626 H64.75 Cl O3 P2 Ti'
_chemical_formula_sum            'C43.63 H64.75 Cl O3 P2 Ti'
_chemical_formula_weight         782.52
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-04 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7601(5)
_cell_length_b                   16.3399(3)
_cell_length_c                   10.4561(2)
_cell_measurement_reflns_used    10248
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5860
_cell_measurement_theta_min      4.2210
_cell_volume                     4401.16(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17589
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.496
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 2321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_coef       0.00043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0439P)²+16.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_full    0.795
_reflns_Friedel_fraction_max     0.715
_reflns_number_gt                7201
_reflns_number_total             7861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01492a1.cif
_cod_data_source_block           exp_20438_auto
_cod_depositor_comments
'Adding full bibliography for 7719368--7719372.cif.'
_cod_database_code               7719370
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C43 \\sim C41A-C43A
 with sigma of 0.02
 C41-C44 \\sim C41A-C44A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C4-C43 \\sim C4-C43A
 with sigma of 0.04
 C4-C44 \\sim C4-C44A
 with sigma of 0.04
 C4-C42 \\sim C4-C42A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 C43-C42 \\sim C43A-C42A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
 C41-C4 \\sim C41A-C4
 with sigma of 0.02
 C42A-C41A \\sim C42-C41 \\sim C44A-C41A \\sim C44-C41 \\sim C43-C41 \\sim
C43A-C41A
 with sigma of 0.02
 C44-C43 \\sim C44-C42 \\sim C43-C42
 with sigma of 0.02
 C44A-C42A \\sim C43A-C42A \\sim C44A-C43A
 with sigma of 0.02
 C44-C4 \\sim C43-C4 \\sim C42-C4
 with sigma of 0.02
 C43A-C4 \\sim C44A-C4 \\sim C42A-C4
 with sigma of 0.02
 C31-C8 \\sim C31-C1A
 with sigma of 0.02
 C48-C49 \\sim C48-C49A
 with sigma of 0.02
 C50-C49 \\sim C50-C49A
 with sigma of 0.02
 C49A-C48 \\sim C50-C49A \\sim C50-C49 \\sim C49-C48
 with sigma of 0.02
 P30-C30 \\sim P30-C30A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.02
 P30-C32 \\sim P30-C32A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C49: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C49 \\sim C49A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C43A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C42A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C30A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C30) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
4. Rigid body (RIGU) restrains
 C4, C41A, C43A, C44A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C41A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C41)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(H31)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
 Sof(H48C)=Sof(H48D)=Sof(H50C)=Sof(H50D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=1-FVAR(3)
 Sof(H48A)=Sof(H48B)=Sof(H50A)=Sof(H50B)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(3)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(4)
 Sof(C30)=Sof(H30)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C30(H30)
6.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C48(H48A,H48B), C48(H48C,H48D), C50(H50A,H50B), C50(H50C,
 H50D), C49(H49A,H49B), C49A(H49C,H49D), C30A(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C10(H10), C16(H16), C12(H12), C11(H11), C18(H18)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C27(H27A,H27B,
 H27C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C43(H43A,H43B,H43C), C28(H28A,
 H28B,H28C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C),
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C44A(H44D,H44E,H44F), C43A(H43D,H43E,
 H43F), C42A(H42D,H42E,H42F), C8(H8A,H8B,H8C), C1A(H1AA,H1AB,H1AC), C1(H1A,H1B,
 H1C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.58150(4) 0.62323(7) 0.05957(14) 0.0228(3) Uani 1 1 d . . . . .
P8 P 0.59132(6) 0.59041(10) 0.28644(18) 0.0222(4) Uani 1 1 d . . . . .
Cl46 Cl 0.58301(8) 0.62346(11) -0.17055(17) 0.0331(4) Uani 1 1 d . . . . .
P30 P 0.62757(7) 0.47875(10) 0.0589(2) 0.0277(4) Uani 1 1 d D . . . .
O45 O 0.51385(17) 0.5805(3) 0.1124(5) 0.0255(11) Uani 1 1 d . . . . .
O25 O 0.64295(19) 0.6838(3) 0.1138(5) 0.0270(11) Uani 1 1 d . . . . .
O47 O 0.54326(19) 0.7433(3) 0.0555(6) 0.0355(12) Uani 1 1 d . . . . .
C7 C 0.4922(2) 0.5836(4) 0.2300(6) 0.0174(12) Uani 1 1 d . . . . .
C3 C 0.5051(3) 0.5927(4) 0.4633(7) 0.0242(14) Uani 1 1 d . . . . .
H3 H 0.5277 0.5960 0.5348 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6197(3) 0.4919(4) 0.3269(7) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.5248(2) 0.5899(4) 0.3389(7) 0.0215(14) Uani 1 1 d . . . . .
C15 C 0.6324(3) 0.6720(4) 0.3408(7) 0.0236(15) Uani 1 1 d . . . . .
C19 C 0.6875(3) 0.7790(4) 0.2518(8) 0.0267(16) Uani 1 1 d . . . . .
C5 C 0.4198(3) 0.5853(4) 0.3733(6) 0.0225(13) Uani 1 1 d . . . . .
H5 H 0.3833 0.5839 0.3864 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4003(3) 0.5767(4) 0.1353(7) 0.0247(15) Uani 1 1 d . . . . .
C13 C 0.6527(3) 0.3623(4) 0.2521(8) 0.0299(17) Uani 1 1 d . . . . .
H13 H 0.6615 0.3267 0.1836 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4302(3) 0.5961(6) 0.6214(8) 0.0346(17) Uani 0.861(11) 1 d D U P A 1
C6 C 0.4379(2) 0.5823(4) 0.2470(7) 0.0218(14) Uani 1 1 d . . . . .
C20 C 0.6544(3) 0.7112(4) 0.2312(8) 0.0273(16) Uani 1 1 d . . . . .
C10 C 0.6258(3) 0.4653(4) 0.4523(9) 0.0333(17) Uani 1 1 d . . . . .
H10 H 0.6158 0.4998 0.5212 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6417(2) 0.6987(4) 0.4636(8) 0.0261(15) Uani 1 1 d . . . . .
H16 H 0.6262 0.6708 0.5335 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6592(3) 0.3370(5) 0.3753(8) 0.0337(18) Uani 1 1 d . . . . .
H12 H 0.6727 0.2839 0.3917 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3433(3) 0.5854(5) 0.1784(7) 0.0312(17) Uani 1 1 d . . . . .
H38A H 0.3351 0.5427 0.2411 0.047 Uiso 1 1 calc R U . . .
H38B H 0.3204 0.5797 0.1041 0.047 Uiso 1 1 calc R U . . .
H38C H 0.3381 0.6394 0.2174 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4105(3) 0.6473(5) 0.0391(7) 0.0284(15) Uani 1 1 d . . . . .
H39A H 0.4064 0.7000 0.0827 0.043 Uiso 1 1 calc R U . . .
H39B H 0.3856 0.6437 -0.0316 0.043 Uiso 1 1 calc R U . . .
H39C H 0.4458 0.6428 0.0054 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6465(3) 0.3875(5) 0.4770(7) 0.0342(18) Uani 1 1 d . . . . .
H11 H 0.6518 0.3697 0.5625 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6963(3) 0.8033(4) 0.3801(8) 0.0293(17) Uani 1 1 d . . . . .
H18 H 0.7191 0.8480 0.3944 0.035 Uiso 1 1 calc R U . . .
C40 C 0.4058(3) 0.4941(5) 0.0702(9) 0.0396(19) Uani 1 1 d . . . . .
H40A H 0.4412 0.4882 0.0372 0.059 Uiso 1 1 calc R U . . .
H40B H 0.3810 0.4904 -0.0007 0.059 Uiso 1 1 calc R U . . .
H40C H 0.3987 0.4505 0.1321 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4514(3) 0.5904(4) 0.4804(7) 0.0252(14) Uani 1 1 d D U . . .
C14 C 0.6331(2) 0.4403(4) 0.2258(8) 0.0267(15) Uani 1 1 d . . . . .
C26 C 0.6833(3) 0.7971(5) 0.6240(8) 0.0347(19) Uani 1 1 d . . . . .
C27 C 0.6314(3) 0.8214(5) 0.6833(7) 0.0347(18) Uani 1 1 d . . . . .
H27A H 0.6157 0.8654 0.6327 0.052 Uiso 1 1 calc R U . . .
H27B H 0.6370 0.8405 0.7711 0.052 Uiso 1 1 calc R U . . .
H27C H 0.6082 0.7739 0.6842 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7122(3) 0.8253(4) 0.1416(9) 0.0345(19) Uani 1 1 d . . . . .
C17 C 0.6739(3) 0.7663(4) 0.4872(7) 0.0254(15) Uani 1 1 d . . . . .
C31 C 0.5956(3) 0.3930(4) -0.0259(7) 0.0336(18) Uani 1 1 d D . . . .
H31 H 0.6153 0.3409 -0.0135 0.040 Uiso 0.50(6) 1 calc R U P B 1
C51 C 0.5321(4) 0.7892(5) 0.1712(9) 0.044(2) Uani 1 1 d . . . . .
H51A H 0.5645 0.8012 0.2186 0.052 Uiso 1 1 calc R U . . .
H51B H 0.5085 0.7579 0.2277 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5250(3) 0.7881(5) -0.0545(11) 0.044(2) Uani 1 1 d D . . . .
H48A H 0.5075 0.7506 -0.1150 0.052 Uiso 0.713(18) 1 calc R U P C 1
H48B H 0.5546 0.8141 -0.0993 0.052 Uiso 0.713(18) 1 calc R U P C 1
H48C H 0.4919 0.7651 -0.0863 0.052 Uiso 0.287(18) 1 calc R U P C 2
H48D H 0.5509 0.7866 -0.1244 0.052 Uiso 0.287(18) 1 calc R U P C 2
C22 C 0.6701(3) 0.8616(5) 0.0561(9) 0.0400(19) Uani 1 1 d . . . . .
H22A H 0.6456 0.8185 0.0315 0.060 Uiso 1 1 calc R U . . .
H22B H 0.6861 0.8848 -0.0208 0.060 Uiso 1 1 calc R U . . .
H22C H 0.6517 0.9047 0.1027 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7475(3) 0.8955(5) 0.1861(10) 0.049(3) Uani 1 1 d . . . . .
H23A H 0.7267 0.9363 0.2318 0.074 Uiso 1 1 calc R U . . .
H23B H 0.7639 0.9210 0.1116 0.074 Uiso 1 1 calc R U . . .
H23C H 0.7744 0.8738 0.2432 0.074 Uiso 1 1 calc R U . . .
C43 C 0.4543(4) 0.5292(6) 0.7045(9) 0.041(2) Uani 0.861(11) 1 d D U P A 1
H43A H 0.4452 0.4754 0.6696 0.061 Uiso 0.861(11) 1 calc R U P A 1
H43B H 0.4410 0.5338 0.7920 0.061 Uiso 0.861(11) 1 calc R U P A 1
H43C H 0.4921 0.5355 0.7052 0.061 Uiso 0.861(11) 1 calc R U P A 1
C28 C 0.7192(4) 0.8718(6) 0.6265(9) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.7028 0.9171 0.5801 0.075 Uiso 1 1 calc R U . . .
H28B H 0.7523 0.8579 0.5856 0.075 Uiso 1 1 calc R U . . .
H28C H 0.7255 0.8882 0.7153 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7468(3) 0.7663(5) 0.0636(11) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.7749 0.7456 0.1180 0.078 Uiso 1 1 calc R U . . .
H24B H 0.7617 0.7956 -0.0096 0.078 Uiso 1 1 calc R U . . .
H24C H 0.7259 0.7203 0.0328 0.078 Uiso 1 1 calc R U . . .
C50 C 0.5065(5) 0.8679(6) 0.1264(12) 0.070(4) Uani 1 1 d D . . . .
H50A H 0.5316 0.9138 0.1280 0.084 Uiso 0.713(18) 1 calc R U P C 1
H50B H 0.4767 0.8819 0.1819 0.084 Uiso 0.713(18) 1 calc R U P C 1
H50C H 0.4685 0.8658 0.1411 0.084 Uiso 0.287(18) 1 calc R U P C 2
H50D H 0.5209 0.9156 0.1726 0.084 Uiso 0.287(18) 1 calc R U P C 2
C29 C 0.7075(4) 0.7282(7) 0.7035(11) 0.061(3) Uani 1 1 d . . . . .
H29A H 0.7149 0.7483 0.7899 0.091 Uiso 1 1 calc R U . . .
H29B H 0.7398 0.7100 0.6630 0.091 Uiso 1 1 calc R U . . .
H29C H 0.6832 0.6821 0.7085 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5416(4) 0.3846(7) 0.0192(14) 0.082(5) Uani 1 1 d . . . . .
H36A H 0.5415 0.3746 0.1116 0.123 Uiso 1 1 calc R U . . .
H36B H 0.5250 0.3385 -0.0248 0.123 Uiso 1 1 calc R U . . .
H36C H 0.5225 0.4350 0.0007 0.123 Uiso 1 1 calc R U . . .
C44 C 0.4444(4) 0.6786(5) 0.6747(9) 0.040(2) Uani 0.861(11) 1 d D U P A 1
H44A H 0.4822 0.6848 0.6742 0.061 Uiso 0.861(11) 1 calc R U P A 1
H44B H 0.4315 0.6831 0.7626 0.061 Uiso 0.861(11) 1 calc R U P A 1
H44C H 0.4287 0.7215 0.6220 0.061 Uiso 0.861(11) 1 calc R U P A 1
C42 C 0.3718(3) 0.5854(9) 0.6213(10) 0.058(3) Uani 0.861(11) 1 d D U P A 1
H42A H 0.3559 0.6286 0.5693 0.087 Uiso 0.861(11) 1 calc R U P A 1
H42B H 0.3588 0.5890 0.7092 0.087 Uiso 0.861(11) 1 calc R U P A 1
H42C H 0.3630 0.5318 0.5854 0.087 Uiso 0.861(11) 1 calc R U P A 1
C49 C 0.4883(5) 0.8512(7) -0.0096(12) 0.047(3) Uani 0.713(18) 1 d D U P C 1
H49A H 0.4522 0.8306 -0.0107 0.056 Uiso 0.713(18) 1 calc R U P C 1
H49B H 0.4905 0.9012 -0.0628 0.056 Uiso 0.713(18) 1 calc R U P C 1
C44A C 0.3943(15) 0.676(2) 0.620(4) 0.032(9) Uani 0.139(11) 1 d D U P A 2
H44D H 0.4127 0.7178 0.5704 0.047 Uiso 0.139(11) 1 calc R U P A 2
H44E H 0.3920 0.6938 0.7099 0.047 Uiso 0.139(11) 1 calc R U P A 2
H44F H 0.3593 0.6688 0.5859 0.047 Uiso 0.139(11) 1 calc R U P A 2
C43A C 0.4631(14) 0.591(3) 0.719(2) 0.028(7) Uani 0.139(11) 1 d D U P A 2
H43D H 0.4865 0.5445 0.7022 0.042 Uiso 0.139(11) 1 calc R U P A 2
H43E H 0.4454 0.5823 0.8005 0.042 Uiso 0.139(11) 1 calc R U P A 2
H43F H 0.4832 0.6415 0.7218 0.042 Uiso 0.139(11) 1 calc R U P A 2
C41A C 0.4236(10) 0.5959(16) 0.613(2) 0.026(5) Uani 0.139(11) 1 d D U P A 2
C42A C 0.3853(13) 0.525(2) 0.623(3) 0.019(10) Uani 0.139(11) 1 d D U P A 2
H42D H 0.3686 0.5163 0.5404 0.028 Uiso 0.139(11) 1 calc R U P A 2
H42E H 0.3589 0.5382 0.6876 0.028 Uiso 0.139(11) 1 calc R U P A 2
H42F H 0.4039 0.4754 0.6488 0.028 Uiso 0.139(11) 1 calc R U P A 2
C8 C 0.581(2) 0.4057(14) -0.171(2) 0.064(13) Uani 0.50(6) 1 d D . P B 1
H8A H 0.5562 0.4509 -0.1787 0.096 Uiso 0.50(6) 1 calc R U P B 1
H8B H 0.5653 0.3554 -0.2046 0.096 Uiso 0.50(6) 1 calc R U P B 1
H8C H 0.6124 0.4185 -0.2200 0.096 Uiso 0.50(6) 1 calc R U P B 1
C1A C 0.6134(13) 0.4001(14) -0.166(2) 0.042(8) Uani 0.50(6) 1 d D . P B 2
H1AA H 0.6498 0.3832 -0.1729 0.063 Uiso 0.50(6) 1 calc R U P B 2
H1AB H 0.6099 0.4570 -0.1946 0.063 Uiso 0.50(6) 1 calc R U P B 2
H1AC H 0.5918 0.3646 -0.2198 0.063 Uiso 0.50(6) 1 calc R U P B 2
C49A C 0.5176(14) 0.8733(13) -0.007(2) 0.047(3) Uani 0.287(18) 1 d D U P C 2
H49C H 0.5495 0.9060 -0.0211 0.056 Uiso 0.287(18) 1 calc R U P C 2
H49D H 0.4885 0.9000 -0.0526 0.056 Uiso 0.287(18) 1 calc R U P C 2
C30 C 0.7006(5) 0.4793(8) 0.0228(14) 0.030(2) Uani 0.626(14) 1 d D U P D 1
H30 H 0.7127 0.4224 0.0042 0.036 Uiso 0.626(14) 1 calc R U P D 1
C1 C 0.7325(7) 0.5152(11) 0.1118(17) 0.061(4) Uani 0.626(14) 1 d . U P D 1
H1A H 0.7264 0.5744 0.1128 0.091 Uiso 0.626(14) 1 calc R U P D 1
H1B H 0.7688 0.5043 0.0895 0.091 Uiso 0.626(14) 1 calc R U P D 1
H1C H 0.7250 0.4924 0.1965 0.091 Uiso 0.626(14) 1 calc R U P D 1
C32 C 0.7114(6) 0.5330(9) -0.0880(15) 0.051(4) Uani 0.626(14) 1 d D . P D 1
H32A H 0.6916 0.5140 -0.1622 0.077 Uiso 0.626(14) 1 calc R U P D 1
H32B H 0.7486 0.5312 -0.1078 0.077 Uiso 0.626(14) 1 calc R U P D 1
H32C H 0.7014 0.5892 -0.0672 0.077 Uiso 0.626(14) 1 calc R U P D 1
C30A C 0.6897(6) 0.4774(11) -0.033(2) 0.023(4) Uani 0.374(14) 1 d D U P D 2
H30A H 0.6835 0.5051 -0.1159 0.028 Uiso 0.374(14) 1 calc R U P D 2
H30B H 0.7154 0.5106 0.0144 0.028 Uiso 0.374(14) 1 calc R U P D 2
C32A C 0.7140(7) 0.3946(10) -0.061(2) 0.027(4) Uani 0.374(14) 1 d D U P D 2
H32D H 0.6923 0.3647 -0.1219 0.041 Uiso 0.374(14) 1 calc R U P D 2
H32E H 0.7167 0.3633 0.0188 0.041 Uiso 0.374(14) 1 calc R U P D 2
H32F H 0.7487 0.4025 -0.0972 0.041 Uiso 0.374(14) 1 calc R U P D 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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P8 Ti1 P30 76.12(7) . . ?
Cl46 Ti1 P8 165.63(9) . . ?
Cl46 Ti1 P30 89.51(8) . . ?
O45 Ti1 P8 74.93(16) . . ?
O45 Ti1 Cl46 107.29(17) . . ?
O45 Ti1 P30 94.69(15) . . ?
O45 Ti1 O47 85.7(2) . . ?
O25 Ti1 P8 75.25(16) . . ?
O25 Ti1 Cl46 106.06(16) . . ?
O25 Ti1 P30 95.14(16) . . ?
O25 Ti1 O45 145.2(2) . . ?
O25 Ti1 O47 85.2(2) . . ?
O47 Ti1 P8 105.14(18) . . ?
O47 Ti1 Cl46 89.22(18) . . ?
O47 Ti1 P30 178.73(19) . . ?
C9 P8 Ti1 117.5(2) . . ?
C2 P8 Ti1 101.4(2) . . ?
C2 P8 C9 107.9(3) . . ?
C15 P8 Ti1 101.9(2) . . ?
C15 P8 C9 110.3(3) . . ?
C15 P8 C2 117.9(3) . . ?
C14 P30 Ti1 109.5(2) . . ?
C14 P30 C30 96.3(5) . . ?
C14 P30 C30A 114.4(7) . . ?
C31 P30 Ti1 118.5(3) . . ?
C31 P30 C14 103.2(3) . . ?
C31 P30 C30 110.2(5) . . ?
C31 P30 C30A 97.2(8) . . ?
C30 P30 Ti1 115.9(4) . . ?
C30A P30 Ti1 113.4(5) . . ?
C7 O45 Ti1 127.7(4) . . ?
C20 O25 Ti1 127.9(4) . . ?
C51 O47 Ti1 122.2(5) . . ?
C48 O47 Ti1 128.0(5) . . ?
C48 O47 C51 109.8(6) . . ?
O45 C7 C2 119.3(5) . . ?
O45 C7 C6 121.6(6) . . ?
C6 C7 C2 119.1(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C4 C3 C2 118.6(7) . . ?
C10 C9 P8 122.8(5) . . ?
C10 C9 C14 119.9(6) . . ?
C14 C9 P8 117.3(5) . . ?
C7 C2 P8 108.6(5) . . ?
C3 C2 P8 129.0(5) . . ?
C3 C2 C7 122.4(6) . . ?
C20 C15 P8 108.3(5) . . ?
C16 C15 P8 129.4(6) . . ?
C16 C15 C20 122.3(6) . . ?
C20 C19 C18 117.4(7) . . ?
C20 C19 C21 121.8(7) . . ?
C18 C19 C21 120.7(6) . . ?
C6 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C4 C5 C6 124.5(6) . . ?
C6 C37 C38 112.1(6) . . ?
C6 C37 C39 110.2(5) . . ?
C38 C37 C39 106.4(6) . . ?
C40 C37 C6 109.8(6) . . ?
C40 C37 C38 107.6(6) . . ?
C40 C37 C39 110.7(6) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(7) . . ?
C14 C13 H13 119.8 . . ?
C43 C41 C4 110.4(7) . . ?
C44 C41 C4 108.4(7) . . ?
C44 C41 C43 109.4(8) . . ?
C44 C41 C42 110.2(8) . . ?
C42 C41 C4 109.7(7) . . ?
C42 C41 C43 108.8(8) . . ?
C7 C6 C37 122.4(6) . . ?
C5 C6 C7 116.7(6) . . ?
C5 C6 C37 120.9(6) . . ?
O25 C20 C15 119.7(6) . . ?
O25 C20 C19 122.3(7) . . ?
C19 C20 C15 117.9(7) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(7) . . ?
C17 C16 H16 119.4 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C12 C11 H11 120.4 . . ?
C19 C18 H18 117.6 . . ?
C17 C18 C19 124.8(6) . . ?
C17 C18 H18 117.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C3 C4 C41 117.5(7) . . ?
C3 C4 C41A 124.5(11) . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 C41 123.7(6) . . ?
C5 C4 C41A 116.8(11) . . ?
C9 C14 P30 119.2(5) . . ?
C9 C14 C13 119.4(7) . . ?
C13 C14 P30 121.4(6) . . ?
C27 C26 C17 109.0(6) . . ?
C27 C26 C28 108.3(7) . . ?
C27 C26 C29 109.1(8) . . ?
C28 C26 C17 111.9(7) . . ?
C28 C26 C29 109.4(7) . . ?
C29 C26 C17 109.2(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C21 C22 110.0(6) . . ?
C19 C21 C23 113.0(7) . . ?
C19 C21 C24 109.3(7) . . ?
C22 C21 C23 108.0(7) . . ?
C22 C21 C24 110.0(8) . . ?
C23 C21 C24 106.5(6) . . ?
C16 C17 C26 121.0(6) . . ?
C18 C17 C16 116.4(7) . . ?
C18 C17 C26 122.6(6) . . ?
P30 C31 H31 110.9 . . ?
C36 C31 P30 109.7(6) . . ?
C36 C31 H31 110.9 . . ?
C36 C31 C8 95(2) . . ?
C36 C31 C1A 126.2(16) . . ?
C8 C31 P30 117.9(12) . . ?
C8 C31 H31 110.9 . . ?
C1A C31 P30 105.5(9) . . ?
O47 C51 H51A 110.7 . . ?
O47 C51 H51B 110.7 . . ?
O47 C51 C50 105.4(8) . . ?
H51A C51 H51B 108.8 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
O47 C48 H48A 110.1 . . ?
O47 C48 H48B 110.1 . . ?
O47 C48 H48C 110.9 . . ?
O47 C48 H48D 110.9 . . ?
O47 C48 C49 108.0(9) . . ?
O47 C48 C49A 104.4(12) . . ?
H48A C48 H48B 108.4 . . ?
H48C C48 H48D 108.9 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
C49A C48 H48C 110.9 . . ?
C49A C48 H48D 110.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C51 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C51 C50 H50C 110.6 . . ?
C51 C50 H50D 110.6 . . ?
C51 C50 C49 105.7(8) . . ?
H50A C50 H50B 108.7 . . ?
H50C C50 H50D 108.8 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
C49A C50 C51 105.5(12) . . ?
C49A C50 H50C 110.6 . . ?
C49A C50 H50D 110.6 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C49 C50 103.1(9) . . ?
C48 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41A C44A H44D 109.5 . . ?
C41A C44A H44E 109.5 . . ?
C41A C44A H44F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
C44A C41A C4 108.9(17) . . ?
C44A C41A C42A 109.4(17) . . ?
C43A C41A C4 109.7(17) . . ?
C43A C41A C44A 110.5(17) . . ?
C43A C41A C42A 110.0(17) . . ?
C42A C41A C4 108.4(16) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C31 C8 H8A 109.5 . . ?
C31 C8 H8B 109.5 . . ?
C31 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C1A H1AA 109.5 . . ?
C31 C1A H1AB 109.5 . . ?
C31 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C48 C49A H49C 110.3 . . ?
C48 C49A H49D 110.3 . . ?
C50 C49A C48 107.1(16) . . ?
C50 C49A H49C 110.3 . . ?
C50 C49A H49D 110.3 . . ?
H49C C49A H49D 108.6 . . ?
P30 C30 H30 109.9 . . ?
C1 C30 P30 117.1(11) . . ?
C1 C30 H30 109.9 . . ?
C1 C30 C32 99.4(12) . . ?
C32 C30 P30 110.0(10) . . ?
C32 C30 H30 109.9 . . ?
C30 C1 H1A 109.5 . . ?
C30 C1 H1B 109.5 . . ?
C30 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P30 C30A H30A 107.9 . . ?
P30 C30A H30B 107.9 . . ?
H30A C30A H30B 107.2 . . ?
C32A C30A P30 117.5(12) . . ?
C32A C30A H30A 107.9 . . ?
C32A C30A H30B 107.9 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 P8 2.445(2) . ?
Ti1 Cl46 2.406(2) . ?
Ti1 P30 2.642(2) . ?
Ti1 O45 1.957(4) . ?
Ti1 O25 1.951(5) . ?
Ti1 O47 2.196(5) . ?
P8 C9 1.818(7) . ?
P8 C2 1.800(6) . ?
P8 C15 1.794(7) . ?
P30 C14 1.860(8) . ?
P30 C31 1.850(8) . ?
P30 C30 1.918(11) . ?
P30 C30A 1.867(14) . ?
O45 C7 1.351(8) . ?
O25 C20 1.340(9) . ?
O47 C51 1.452(10) . ?
O47 C48 1.442(12) . ?
C7 C2 1.419(9) . ?
C7 C6 1.410(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(10) . ?
C3 C4 1.394(9) . ?
C9 C10 1.390(11) . ?
C9 C14 1.396(10) . ?
C15 C20 1.431(10) . ?
C15 C16 1.377(11) . ?
C19 C20 1.413(10) . ?
C19 C18 1.417(11) . ?
C19 C21 1.519(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(10) . ?
C5 C4 1.388(10) . ?
C37 C6 1.520(10) . ?
C37 C38 1.542(9) . ?
C37 C39 1.553(10) . ?
C37 C40 1.518(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.364(12) . ?
C13 C14 1.398(9) . ?
C41 C4 1.575(11) . ?
C41 C43 1.528(11) . ?
C41 C44 1.504(12) . ?
C41 C42 1.513(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.397(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C4 C41A 1.56(2) . ?
C26 C27 1.526(12) . ?
C26 C17 1.537(11) . ?
C26 C28 1.531(11) . ?
C26 C29 1.533(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 C22 1.524(13) . ?
C21 C23 1.535(10) . ?
C21 C24 1.547(10) . ?
C31 H31 1.0000 . ?
C31 C36 1.475(14) . ?
C31 C8 1.578(18) . ?
C31 C1A 1.540(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.520(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.476(12) . ?
C48 C49A 1.491(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C49 1.521(15) . ?
C50 C49A 1.426(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C44A C41A 1.52(2) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C43A C41A 1.504(19) . ?
C41A C42A 1.52(2) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C30 H30 1.0000 . ?
C30 C1 1.37(2) . ?
C30 C32 1.479(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C32A 1.52(2) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 P8 C9 C10 -177.9(5) . . . . ?
Ti1 P8 C9 C14 -1.3(6) . . . . ?
Ti1 P8 C2 C7 17.2(5) . . . . ?
Ti1 P8 C2 C3 -164.6(6) . . . . ?
Ti1 P8 C15 C20 -14.8(5) . . . . ?
Ti1 P8 C15 C16 162.8(6) . . . . ?
Ti1 P30 C14 C9 -7.6(6) . . . . ?
Ti1 P30 C14 C13 175.3(5) . . . . ?
Ti1 P30 C31 C36 -52.6(8) . . . . ?
Ti1 P30 C31 C8 55(2) . . . . ?
Ti1 P30 C31 C1A 86.0(15) . . . . ?
Ti1 P30 C30A C32A -168.8(14) . . . . ?
Ti1 O45 C7 C2 -25.1(8) . . . . ?
Ti1 O45 C7 C6 153.6(5) . . . . ?
Ti1 O25 C20 C15 24.7(9) . . . . ?
Ti1 O25 C20 C19 -154.6(5) . . . . ?
Ti1 O47 C51 C50 179.4(6) . . . . ?
Ti1 O47 C48 C49 162.6(6) . . . . ?
Ti1 O47 C48 C49A -163.5(14) . . . . ?
P8 C9 C10 C11 178.1(5) . . . . ?
P8 C9 C14 P30 6.0(7) . . . . ?
P8 C9 C14 C13 -176.9(5) . . . . ?
P8 C15 C20 O25 -0.7(8) . . . . ?
P8 C15 C20 C19 178.7(5) . . . . ?
P8 C15 C16 C17 -177.4(5) . . . . ?
O45 C7 C2 P8 -1.1(7) . . . . ?
O45 C7 C2 C3 -179.4(6) . . . . ?
O45 C7 C6 C5 179.7(6) . . . . ?
O45 C7 C6 C37 0.5(10) . . . . ?
O47 C51 C50 C49 18.1(11) . . . . ?
O47 C51 C50 C49A -16.0(18) . . . . ?
O47 C48 C49 C50 27.1(11) . . . . ?
O47 C48 C49A C50 -28(2) . . . . ?
C3 C4 C41A C44A 112.1(18) . . . . ?
C3 C4 C41A C43A -9(2) . . . . ?
C3 C4 C41A C42A -129.0(17) . . . . ?
C9 P8 C2 C7 -106.9(5) . . . . ?
C9 P8 C2 C3 71.4(7) . . . . ?
C9 P8 C15 C20 110.7(5) . . . . ?
C9 P8 C15 C16 -71.8(7) . . . . ?
C9 C10 C11 C12 -2.1(11) . . . . ?
C2 P8 C9 C10 -64.2(7) . . . . ?
C2 P8 C9 C14 112.5(5) . . . . ?
C2 P8 C15 C20 -124.7(5) . . . . ?
C2 P8 C15 C16 52.9(7) . . . . ?
C2 C7 C6 C5 -1.6(9) . . . . ?
C2 C7 C6 C37 179.2(6) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C2 C3 C4 C41 -178.3(7) . . . . ?
C2 C3 C4 C41A -177.8(13) . . . . ?
C15 P8 C9 C10 66.0(6) . . . . ?
C15 P8 C9 C14 -117.4(5) . . . . ?
C15 P8 C2 C7 127.4(5) . . . . ?
C15 P8 C2 C3 -54.4(8) . . . . ?
C15 C16 C17 C18 -1.2(10) . . . . ?
C15 C16 C17 C26 178.6(7) . . . . ?
C19 C18 C17 C16 2.1(10) . . . . ?
C19 C18 C17 C26 -177.8(7) . . . . ?
C5 C4 C41A C44A -65.8(19) . . . . ?
C5 C4 C41A C43A 173.2(17) . . . . ?
C5 C4 C41A C42A 53.0(19) . . . . ?
C13 C12 C11 C10 1.2(12) . . . . ?
C6 C7 C2 P8 -179.8(5) . . . . ?
C6 C7 C2 C3 1.9(10) . . . . ?
C6 C5 C4 C3 0.1(11) . . . . ?
C6 C5 C4 C41 178.3(7) . . . . ?
C6 C5 C4 C41A 178.1(12) . . . . ?
C20 C15 C16 C17 -0.2(10) . . . . ?
C20 C19 C18 C17 -1.3(11) . . . . ?
C20 C19 C21 C22 60.5(9) . . . . ?
C20 C19 C21 C23 -178.8(7) . . . . ?
C20 C19 C21 C24 -60.5(10) . . . . ?
C10 C9 C14 P30 -177.2(5) . . . . ?
C10 C9 C14 C13 -0.1(10) . . . . ?
C16 C15 C20 O25 -178.4(6) . . . . ?
C16 C15 C20 C19 1.0(10) . . . . ?
C12 C13 C14 P30 176.3(6) . . . . ?
C12 C13 C14 C9 -0.8(10) . . . . ?
C38 C37 C6 C7 -174.0(6) . . . . ?
C38 C37 C6 C5 6.8(9) . . . . ?
C39 C37 C6 C7 -55.8(8) . . . . ?
C39 C37 C6 C5 125.1(7) . . . . ?
C18 C19 C20 O25 179.1(6) . . . . ?
C18 C19 C20 C15 -0.2(9) . . . . ?
C18 C19 C21 C22 -118.5(7) . . . . ?
C18 C19 C21 C23 2.2(10) . . . . ?
C18 C19 C21 C24 120.6(8) . . . . ?
C40 C37 C6 C7 66.5(8) . . . . ?
C40 C37 C6 C5 -112.7(7) . . . . ?
C4 C3 C2 P8 -179.1(5) . . . . ?
C4 C3 C2 C7 -1.0(10) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C4 C5 C6 C37 179.9(6) . . . . ?
C14 P30 C31 C36 68.6(8) . . . . ?
C14 P30 C31 C8 176(2) . . . . ?
C14 P30 C31 C1A -152.8(15) . . . . ?
C14 P30 C30A C32A 64.7(19) . . . . ?
C14 C9 C10 C11 1.5(10) . . . . ?
C14 C13 C12 C11 0.2(12) . . . . ?
C27 C26 C17 C16 -59.7(9) . . . . ?
C27 C26 C17 C18 120.1(7) . . . . ?
C21 C19 C20 O25 0.2(10) . . . . ?
C21 C19 C20 C15 -179.2(6) . . . . ?
C21 C19 C18 C17 177.7(7) . . . . ?
C31 P30 C14 C9 -134.7(6) . . . . ?
C31 P30 C14 C13 48.2(6) . . . . ?
C31 P30 C30A C32A -43.4(17) . . . . ?
C51 O47 C48 C49 -16.6(9) . . . . ?
C51 O47 C48 C49A 17.3(15) . . . . ?
C51 C50 C49 C48 -27.4(12) . . . . ?
C51 C50 C49A C48 27(2) . . . . ?
C48 O47 C51 C50 -1.3(9) . . . . ?
C43 C41 C4 C3 -55.4(10) . . . . ?
C43 C41 C4 C5 126.3(8) . . . . ?
C28 C26 C17 C16 -179.5(7) . . . . ?
C28 C26 C17 C18 0.3(11) . . . . ?
C29 C26 C17 C16 59.3(10) . . . . ?
C29 C26 C17 C18 -120.8(8) . . . . ?
C44 C41 C4 C3 64.4(9) . . . . ?
C44 C41 C4 C5 -113.9(8) . . . . ?
C42 C41 C4 C3 -175.3(8) . . . . ?
C42 C41 C4 C5 6.4(12) . . . . ?
C30 P30 C14 C9 112.8(7) . . . . ?
C30 P30 C14 C13 -64.3(7) . . . . ?
C30 P30 C31 C36 170.5(8) . . . . ?
C30 P30 C31 C8 -82(2) . . . . ?
C30A P30 C14 C9 120.9(9) . . . . ?
C30A P30 C14 C13 -56.1(9) . . . . ?
C30A P30 C31 C36 -174.2(9) . . . . ?
C30A P30 C31 C1A -35.6(16) . . . . ?
