# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DDB
_database_code_depnum_ccdc_archive 'CCDC 2141696'
loop_
_audit_author_name
_audit_author_address
'Dong-Bin Dang'
;Henan University
China
;
_audit_update_record             
;
2022-01-13 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H128 N4 O33 P2 Ti6'
_chemical_formula_weight         1963.15

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.346(3)
_cell_length_b                   13.772(4)
_cell_length_c                   14.419(4)
_cell_angle_alpha                85.210(8)
_cell_angle_beta                 80.905(8)
_cell_angle_gamma                76.396(8)
_cell_volume                     2540.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6684
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.09

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.1366
_exptl_absorpt_correction_T_max  0.2080
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28350
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8921
_reflns_number_gt                5219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8921
_refine_ls_number_parameters     541
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.71089(13) 1.03936(14) -0.05033(12) 0.0375(4) Uani 1 1 d . . . . .
Ti1 Ti 0.63863(10) 0.83932(9) 0.04320(9) 0.0382(3) Uani 1 1 d . . . . .
Ti2 Ti 0.53061(9) 1.09359(9) 0.12443(8) 0.0365(3) Uani 1 1 d . . . . .
Ti3 Ti 0.45392(9) 0.90717(10) 0.20948(8) 0.0389(3) Uani 1 1 d . . . . .
N1 N 0.9440(6) 0.7646(6) 0.4613(5) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.956947 0.698839 0.464978 0.078 Uiso 1 1 calc R U . . .
N2 N 0.9519(5) 0.9165(5) 0.4855(4) 0.0531(17) Uani 1 1 d D . . . .
O1 O 0.7269(3) 0.9287(3) -0.0201(3) 0.0374(11) Uani 1 1 d . . . . .
O2 O 0.6444(3) 1.1079(3) 0.0256(3) 0.0397(11) Uani 1 1 d . . . . .
O3 O 0.6653(3) 1.0613(3) -0.1427(3) 0.0418(12) Uani 1 1 d . . . . .
O4 O 0.7153(3) 0.8402(3) 0.1634(3) 0.0406(11) Uani 1 1 d . . . . .
O5 O 0.5808(4) 0.8802(3) 0.2790(3) 0.0409(11) Uani 1 1 d . . . . .
O6 O 0.6459(4) 1.0508(4) 0.2093(3) 0.0415(11) Uani 1 1 d . . . . .
O7 O 0.6784(5) 1.1642(4) 0.2938(4) 0.0627(16) Uani 1 1 d . . . . .
O8 O 0.5450(3) 0.9620(3) 0.1020(3) 0.0356(11) Uani 1 1 d . . . . .
O9 O 0.5673(3) 0.8420(3) -0.0588(3) 0.0377(11) Uani 1 1 d . . . . .
O10 O 0.7255(4) 0.7216(4) 0.0239(3) 0.0484(13) Uani 1 1 d . . . . .
O11 O 0.5298(4) 1.2283(3) 0.1859(4) 0.0483(13) Uani 1 1 d . . . . .
O12 O 0.4333(3) 1.0497(3) 0.2349(3) 0.0417(12) Uani 1 1 d . . . . .
O13 O 0.3880(4) 0.8576(4) 0.3103(3) 0.0511(13) Uani 1 1 d . . . . .
O14 O 0.5252(4) 0.7899(3) 0.1346(3) 0.0414(12) Uani 1 1 d . . . . .
C1 C 0.8335(5) 1.0738(5) -0.0719(5) 0.0416(17) Uani 1 1 d . . . . .
C2 C 0.8911(6) 1.0667(7) -0.1615(5) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.864930 1.044327 -0.211404 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9882(6) 1.0930(7) -0.1777(6) 0.070(3) Uani 1 1 d . . . . .
H3A H 1.026719 1.089831 -0.239089 0.084 Uiso 1 1 calc R U . . .
C4 C 1.0276(7) 1.1228(7) -0.1061(7) 0.070(3) Uani 1 1 d . . . . .
H4A H 1.094357 1.138288 -0.117122 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9709(7) 1.1305(8) -0.0184(7) 0.081(3) Uani 1 1 d . . . . .
H5A H 0.997162 1.153099 0.031372 0.097 Uiso 1 1 calc R U . . .
C6 C 0.8746(7) 1.1052(7) -0.0023(6) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.836303 1.109854 0.059186 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6767(5) 0.8708(5) 0.2449(5) 0.0408(17) Uani 1 1 d . . . . .
C8 C 0.6895(5) 1.0724(6) 0.2752(5) 0.0467(19) Uani 1 1 d . . . . .
C9 C 0.7517(5) 0.9889(6) 0.3256(5) 0.0421(17) Uani 1 1 d . . . . .
C10 C 0.8177(6) 1.0063(6) 0.3850(5) 0.0493(19) Uani 1 1 d . . . . .
H10A H 0.820262 1.072573 0.396406 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8779(6) 0.9269(6) 0.4259(5) 0.0463(19) Uani 1 1 d . . . . .
C12 C 0.8733(6) 0.8287(6) 0.4113(5) 0.0482(19) Uani 1 1 d . . . . .
C13 C 0.8078(6) 0.8100(6) 0.3503(5) 0.0490(19) Uani 1 1 d . . . . .
H13A H 0.805914 0.743676 0.338657 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7482(5) 0.8894(6) 0.3093(5) 0.0428(18) Uani 1 1 d . . . . .
C15 C 0.9882(7) 0.8225(8) 0.5025(6) 0.063(2) Uani 1 1 d . . . . .
H15A H 1.041271 0.797368 0.540718 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8053(11) 0.6386(10) 0.0378(11) 0.123(5) Uani 1 1 d . . . A 1
H17A H 0.848232 0.643072 -0.025221 0.148 Uiso 1 1 calc R U . A 1
C20 C 0.4862(8) 1.3310(7) 0.1608(7) 0.074(3) Uani 1 1 d . . . B 1
H20A H 0.420519 1.333332 0.134665 0.088 Uiso 1 1 calc R U . B 1
C22 C 0.3968(8) 1.1132(8) 0.3902(6) 0.085(3) Uani 1 1 d . . . . .
H22A H 0.453603 1.054383 0.396780 0.127 Uiso 1 1 calc R U . C 1
H22B H 0.423058 1.174025 0.389406 0.127 Uiso 1 1 calc R U . C 1
H22C H 0.341066 1.113083 0.443363 0.127 Uiso 1 1 calc R U . C 1
C23 C 0.3567(7) 1.1103(9) 0.3039(6) 0.084(3) Uani 1 1 d . . . D 1
H23A H 0.316827 1.057769 0.326441 0.101 Uiso 1 1 calc R U . D 1
C28 C 0.5658(8) 0.6347(6) 0.2256(6) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.558380 0.565258 0.232474 0.106 Uiso 1 1 calc R U . . .
H28B H 0.639849 0.635857 0.214101 0.106 Uiso 1 1 calc R U . . .
H28C H 0.532915 0.668953 0.283350 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5137(6) 0.6872(5) 0.1440(5) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.551135 0.653292 0.085576 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3985(7) 0.6867(6) 0.1507(6) 0.060(2) Uani 1 1 d . . . . .
H30A H 0.390174 0.617483 0.157031 0.090 Uiso 1 1 calc R U . . .
H30B H 0.359378 0.722771 0.205631 0.090 Uiso 1 1 calc R U . . .
H30C H 0.371891 0.719422 0.093646 0.090 Uiso 1 1 calc R U . . .
C16 C 0.7780(19) 0.5400(18) 0.0260(18) 0.094(7) Uiso 0.5 1 d . . P A 1
H16A H 0.721110 0.551481 -0.011949 0.140 Uiso 0.5 1 calc R U P A 1
H16B H 0.839149 0.494179 -0.005670 0.140 Uiso 0.5 1 calc R U P A 1
H16C H 0.756046 0.510515 0.087891 0.140 Uiso 0.5 1 calc R U P A 1
C18 C 0.877(2) 0.6266(18) 0.0851(17) 0.100(7) Uiso 0.5 1 d . . P A 1
H18A H 0.919214 0.558421 0.079121 0.150 Uiso 0.5 1 calc R U P A 1
H18B H 0.919780 0.674668 0.062745 0.150 Uiso 0.5 1 calc R U P A 1
H18C H 0.847409 0.637224 0.151211 0.150 Uiso 0.5 1 calc R U P A 1
C19 C 0.5456(17) 1.3785(16) 0.0981(15) 0.067(6) Uiso 0.5 1 d . . P B 1
H19D H 0.507580 1.447542 0.086793 0.101 Uiso 0.5 1 calc R U P B 1
H19E H 0.609952 1.378857 0.122574 0.101 Uiso 0.5 1 calc R U P B 1
H19F H 0.562752 1.344028 0.038917 0.101 Uiso 0.5 1 calc R U P B 1
C21 C 0.4530(15) 1.3810(14) 0.2657(13) 0.058(4) Uiso 0.5 1 d . U P B 1
H21A H 0.409859 1.342193 0.307317 0.088 Uiso 0.5 1 calc R U P B 1
H21B H 0.516050 1.380099 0.292861 0.088 Uiso 0.5 1 calc R U P B 1
H21C H 0.413612 1.450214 0.258455 0.088 Uiso 0.5 1 calc R U P B 1
C19' C 0.5861(17) 1.3766(17) 0.1128(16) 0.069(6) Uiso 0.5 1 d . . P E 2
H19A H 0.565176 1.447476 0.093388 0.104 Uiso 0.5 1 d R U P E 2
H19B H 0.631285 1.368965 0.161538 0.104 Uiso 0.5 1 d R U P E 2
H19C H 0.623825 1.338665 0.058508 0.104 Uiso 0.5 1 d R U P E 2
C21' C 0.4184(19) 1.3884(18) 0.2368(17) 0.088(6) Uiso 0.5 1 d . U P F 2
H21D H 0.381485 1.345711 0.280317 0.132 Uiso 0.5 1 d R U P F 2
H21E H 0.443834 1.432791 0.272648 0.132 Uiso 0.5 1 d R U P F 2
H21F H 0.370875 1.428601 0.195709 0.132 Uiso 0.5 1 d R U P F 2
C24 C 0.2768(15) 1.1758(15) 0.2629(13) 0.073(5) Uiso 0.5 1 d . . P D 1
H24A H 0.270466 1.150310 0.203186 0.109 Uiso 0.5 1 calc R U P D 1
H24B H 0.210910 1.181082 0.305447 0.109 Uiso 0.5 1 calc R U P D 1
H24C H 0.292902 1.242024 0.251490 0.109 Uiso 0.5 1 calc R U P D 1
C25 C 0.4111(15) 0.8388(15) 0.4671(13) 0.061(5) Uiso 0.5 1 d . . P G 1
H25A H 0.473534 0.857482 0.432334 0.092 Uiso 0.5 1 calc R U P G 1
H25B H 0.380827 0.884986 0.517557 0.092 Uiso 0.5 1 calc R U P G 1
H25C H 0.429797 0.770468 0.494321 0.092 Uiso 0.5 1 calc R U P G 1
C26 C 0.3432(14) 0.8433(15) 0.4101(12) 0.053(5) Uiso 0.5 1 d . . P G 1
H26A H 0.316252 0.916924 0.416835 0.064 Uiso 0.5 1 calc R U P G 1
C27 C 0.2416(14) 0.8277(15) 0.4101(13) 0.062(5) Uiso 0.5 1 d . . P G 1
H27A H 0.222776 0.841525 0.346566 0.093 Uiso 0.5 1 calc R U P G 1
H27B H 0.240468 0.758227 0.430300 0.093 Uiso 0.5 1 calc R U P G 1
H27C H 0.191497 0.872745 0.453536 0.093 Uiso 0.5 1 calc R U P G 1
C16' C 0.795(2) 0.559(2) -0.036(2) 0.136(11) Uiso 0.5 1 d . . P H 2
H16D H 0.848707 0.497364 -0.031281 0.203 Uiso 0.5 1 d R U P H 2
H16E H 0.725847 0.542605 -0.022901 0.203 Uiso 0.5 1 d R U P H 2
H16F H 0.803867 0.588985 -0.100101 0.203 Uiso 0.5 1 d R U P H 2
C18' C 0.9004(18) 0.6554(17) -0.0181(16) 0.092(7) Uiso 0.5 1 d . . P I 2
H18D H 0.957957 0.597912 -0.009697 0.138 Uiso 0.5 1 d R U P I 2
H18E H 0.891147 0.664642 -0.084587 0.138 Uiso 0.5 1 d R U P I 2
H18F H 0.916100 0.715601 0.002263 0.138 Uiso 0.5 1 d R U P I 2
C24' C 0.2537(13) 1.1117(13) 0.2979(12) 0.060(4) Uiso 0.5 1 d . . P J 2
H24D H 0.245602 1.109725 0.231795 0.089 Uiso 0.5 1 d R U P J 2
H24E H 0.233532 1.053691 0.333265 0.089 Uiso 0.5 1 d R U P J 2
H24F H 0.209072 1.173231 0.324026 0.089 Uiso 0.5 1 d R U P J 2
C25' C 0.4289(16) 0.7905(16) 0.4631(14) 0.070(6) Uiso 0.5 1 d . . P G 2
H25D H 0.491406 0.813214 0.433775 0.104 Uiso 0.5 1 calc R U P G 2
H25E H 0.394287 0.832071 0.516020 0.104 Uiso 0.5 1 calc R U P G 2
H25F H 0.448776 0.720603 0.485866 0.104 Uiso 0.5 1 calc R U P G 2
C26' C 0.3591(13) 0.7989(14) 0.3951(11) 0.045(4) Uiso 0.5 1 d . . P G 2
H26B H 0.396041 0.733615 0.367521 0.054 Uiso 0.5 1 calc R U P G 2
C27' C 0.2684(17) 0.7755(16) 0.4094(15) 0.075(6) Uiso 0.5 1 d . . P G 2
H27D H 0.237191 0.788588 0.351125 0.112 Uiso 0.5 1 calc R U P G 2
H27E H 0.277159 0.704430 0.428719 0.112 Uiso 0.5 1 calc R U P G 2
H27F H 0.222670 0.815899 0.458873 0.112 Uiso 0.5 1 calc R U P G 2
O15 O 0.832(3) 1.279(3) 0.352(3) 0.126(8) Uiso 0.25 1 d D U P K 1
H15B H 0.843993 1.259169 0.406980 0.189 Uiso 0.25 1 calc R U P K 1
C31 C 0.989(3) 1.233(4) 0.252(3) 0.114(8) Uiso 0.25 1 d D U P K 1
H31A H 1.049392 1.254609 0.216071 0.171 Uiso 0.25 1 calc R U P K 1
H31B H 1.011880 1.178792 0.297021 0.171 Uiso 0.25 1 calc R U P K 1
H31C H 0.950919 1.209827 0.208157 0.171 Uiso 0.25 1 calc R U P K 1
C32 C 0.917(3) 1.321(3) 0.304(3) 0.115(7) Uiso 0.25 1 d D U P K 1
H32A H 0.947147 1.366229 0.336579 0.138 Uiso 0.25 1 calc R U P K 1
C33 C 0.882(4) 1.354(4) 0.207(3) 0.116(8) Uiso 0.25 1 d D U P K 1
H33A H 0.935313 1.383780 0.167281 0.174 Uiso 0.25 1 calc R U P K 1
H33B H 0.874102 1.295697 0.176715 0.174 Uiso 0.25 1 calc R U P K 1
H33C H 0.815987 1.403370 0.214710 0.174 Uiso 0.25 1 calc R U P K 1
O15' O 0.8283(10) 1.2524(9) 0.3400(8) 0.106(4) Uiso 0.75 1 d D U P L 2
H15C H 0.783481 1.225374 0.324560 0.159 Uiso 0.75 1 calc R U P L 2
C31' C 0.9720(11) 1.1747(11) 0.2382(11) 0.098(4) Uiso 0.75 1 d D U P L 2
H31D H 1.021610 1.185008 0.182495 0.147 Uiso 0.75 1 calc R U P L 2
H31E H 1.009834 1.150310 0.291630 0.147 Uiso 0.75 1 calc R U P L 2
H31F H 0.934264 1.125242 0.225726 0.147 Uiso 0.75 1 calc R U P L 2
C32' C 0.8991(12) 1.2680(11) 0.2599(10) 0.102(4) Uiso 0.75 1 d D U P L 2
H32B H 0.941283 1.311043 0.280828 0.122 Uiso 0.75 1 calc R U P L 2
C33' C 0.8459(15) 1.3281(14) 0.1869(11) 0.122(5) Uiso 0.75 1 d D U P L 2
H33D H 0.897047 1.337719 0.132180 0.183 Uiso 0.75 1 calc R U P L 2
H33E H 0.796097 1.293827 0.168365 0.183 Uiso 0.75 1 calc R U P L 2
H33F H 0.808644 1.393333 0.210806 0.183 Uiso 0.75 1 calc R U P L 2
O16 O -0.0005(17) 1.5666(18) 0.4120(16) 0.136(6) Uiso 0.5 1 d D U P M 1
H16G H 0.004082 1.515346 0.448378 0.203 Uiso 0.5 1 calc R U P M 1
C34 C 0.062(3) 1.612(3) 0.255(2) 0.159(8) Uiso 0.5 1 d D U P M 1
H34A H 0.073330 1.593055 0.189282 0.238 Uiso 0.5 1 calc R U P M 1
H34B H 0.014032 1.677623 0.260999 0.238 Uiso 0.5 1 calc R U P M 1
H34C H 0.128259 1.614122 0.274123 0.238 Uiso 0.5 1 calc R U P M 1
C35 C 0.016(3) 1.537(2) 0.3151(19) 0.159(7) Uiso 0.5 1 d D U P M 1
H35A H -0.051805 1.534271 0.295726 0.191 Uiso 0.5 1 calc R U P M 1
C36 C 0.095(3) 1.445(2) 0.291(2) 0.154(8) Uiso 0.5 1 d D U P M 1
H36A H 0.098899 1.433267 0.223746 0.231 Uiso 0.5 1 calc R U P M 1
H36B H 0.163294 1.451502 0.302824 0.231 Uiso 0.5 1 calc R U P M 1
H36C H 0.075771 1.387862 0.328683 0.231 Uiso 0.5 1 calc R U P M 1
O16' O 0.034(2) 1.572(2) 0.4415(17) 0.159(7) Uiso 0.5 1 d D U P N 2
H16H H 0.017540 1.521670 0.470359 0.238 Uiso 0.5 1 calc R U P N 2
C34' C 0.123(3) 1.613(3) 0.268(2) 0.156(9) Uiso 0.5 1 d D U P N 2
H34D H 0.156487 1.572959 0.213463 0.234 Uiso 0.5 1 calc R U P N 2
H34E H 0.062350 1.662725 0.250619 0.234 Uiso 0.5 1 calc R U P N 2
H34F H 0.172407 1.646488 0.287417 0.234 Uiso 0.5 1 calc R U P N 2
C35' C 0.088(3) 1.546(2) 0.3465(19) 0.145(7) Uiso 0.5 1 d D U P N 2
H35B H 0.020978 1.550089 0.322540 0.174 Uiso 0.5 1 calc R U P N 2
C36' C 0.121(3) 1.434(2) 0.337(2) 0.144(8) Uiso 0.5 1 d D U P N 2
H36D H 0.156056 1.419506 0.272693 0.216 Uiso 0.5 1 calc R U P N 2
H36E H 0.168016 1.403849 0.381962 0.216 Uiso 0.5 1 calc R U P N 2
H36F H 0.058739 1.405370 0.348772 0.216 Uiso 0.5 1 calc R U P N 2
O17 O 0.794(2) 0.518(2) 0.382(2) 0.105(7) Uiso 0.25 1 d D U P O 1
H17B H 0.762689 0.561664 0.345989 0.157 Uiso 0.25 1 calc R U P O 1
C37 C 0.653(2) 0.446(2) 0.415(2) 0.068(7) Uiso 0.25 1 d D U P O 1
H37A H 0.599898 0.426687 0.463776 0.103 Uiso 0.25 1 calc R U P O 1
H37B H 0.619380 0.492287 0.368514 0.103 Uiso 0.25 1 calc R U P O 1
H37C H 0.695659 0.385677 0.384655 0.103 Uiso 0.25 1 calc R U P O 1
C38 C 0.721(2) 0.495(2) 0.460(2) 0.086(7) Uiso 0.25 1 d D U P O 1
H38A H 0.754840 0.452076 0.510970 0.104 Uiso 0.25 1 calc R U P O 1
C39 C 0.664(3) 0.598(3) 0.489(3) 0.102(8) Uiso 0.25 1 d D U P O 1
H39A H 0.610527 0.593331 0.543356 0.153 Uiso 0.25 1 calc R U P O 1
H39B H 0.713541 0.633769 0.506697 0.153 Uiso 0.25 1 calc R U P O 1
H39C H 0.630941 0.635593 0.436936 0.153 Uiso 0.25 1 calc R U P O 1
O17' O 0.720(2) 0.583(2) 0.474(2) 0.096(7) Uiso 0.25 1 d D U P P 2
H17C H 0.773445 0.570013 0.500706 0.144 Uiso 0.25 1 calc R U P P 2
C37' C 0.619(2) 0.474(3) 0.455(3) 0.084(8) Uiso 0.25 1 d D U P P 2
H37D H 0.614039 0.417584 0.420792 0.127 Uiso 0.25 1 calc R U P P 2
H37E H 0.614906 0.455880 0.522373 0.127 Uiso 0.25 1 calc R U P P 2
H37F H 0.562043 0.531530 0.444270 0.127 Uiso 0.25 1 calc R U P P 2
C38' C 0.720(2) 0.502(2) 0.421(2) 0.083(7) Uiso 0.25 1 d D U P P 2
H38B H 0.725049 0.521533 0.352510 0.099 Uiso 0.25 1 calc R U P P 2
C39' C 0.8108(19) 0.4248(19) 0.440(2) 0.062(7) Uiso 0.25 1 d D U P P 2
H39D H 0.814997 0.365542 0.405488 0.093 Uiso 0.25 1 calc R U P P 2
H39E H 0.873808 0.450441 0.420755 0.093 Uiso 0.25 1 calc R U P P 2
H39F H 0.804716 0.406716 0.507918 0.093 Uiso 0.25 1 calc R U P P 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
P1 O1 1.525(5) . ?
P1 O3 1.530(5) . ?
P1 O2 1.533(4) . ?
P1 C1 1.783(7) . ?
Ti1 O10 1.772(5) . ?
Ti1 O9 1.867(5) . ?
Ti1 O1 1.972(5) . ?
Ti1 O8 2.011(4) . ?
Ti1 O14 2.048(4) . ?
Ti1 O4 2.150(5) . ?
Ti1 Ti3 3.1814(17) . ?
Ti2 O9 1.759(5) 2_675 ?
Ti2 O8 1.828(4) . ?
Ti2 O2 1.945(4) . ?
Ti2 O12 2.035(4) . ?
Ti2 O6 2.063(5) . ?
Ti2 O11 2.119(5) . ?
Ti2 Ti3 3.0753(19) . ?
Ti3 O13 1.751(5) . ?
Ti3 O3 1.932(5) 2_675 ?
Ti3 O12 1.975(5) . ?
Ti3 O14 1.980(5) . ?
Ti3 O8 2.022(4) . ?
Ti3 O5 2.047(5) . ?
N1 C15 1.322(11) . ?
N1 C12 1.381(10) . ?
N1 H1A 0.8800 . ?
N2 C15 1.288(10) . ?
N2 C11 1.385(9) . ?
O4 C7 1.270(8) . ?
O5 C7 1.278(8) . ?
O6 C8 1.278(8) . ?
O7 C8 1.284(9) . ?
O10 C17 1.392(11) . ?
O11 C20 1.436(10) . ?
O12 C23 1.466(8) . ?
O13 C26' 1.460(16) . ?
O13 C26 1.485(17) . ?
O14 C29 1.452(8) . ?
C1 C6 1.362(11) . ?
C1 C2 1.393(10) . ?
C2 C3 1.405(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.362(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(11) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C14 1.507(10) . ?
C8 C9 1.464(10) . ?
C9 C10 1.392(10) . ?
C9 C14 1.422(10) . ?
C10 C11 1.348(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.403(11) . ?
C12 C13 1.409(11) . ?
C13 C14 1.345(10) . ?
C13 H13A 0.9500 . ?
C15 H15A 0.9500 . ?
C17 C18 1.23(2) . ?
C17 C16 1.52(3) . ?
C17 H17A 1.0000 . ?
C20 C19 1.34(2) . ?
C20 C21 1.666(19) . ?
C20 H20A 1.0000 . ?
C22 C23 1.437(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.40(2) . ?
C23 H23A 1.0000 . ?
C28 C29 1.507(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(11) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19' H19A 0.9801 . ?
C19' H19B 0.9800 . ?
C19' H19C 0.9799 . ?
C21' H21D 0.9797 . ?
C21' H21E 0.9799 . ?
C21' H21F 0.9796 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.30(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.42(2) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16' H16D 0.9795 . ?
C16' H16E 0.9803 . ?
C16' H16F 0.9795 . ?
C18' H18D 0.9796 . ?
C18' H18E 0.9795 . ?
C18' H18F 0.9799 . ?
C24' H24D 0.9797 . ?
C24' H24E 0.9795 . ?
C24' H24F 0.9797 . ?
C25' C26' 1.44(2) . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C27' 1.31(2) . ?
C26' H26B 1.0000 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
O15 C32 1.45(2) . ?
O15 H15B 0.8400 . ?
C31 C32 1.52(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.54(2) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O15' C32' 1.407(14) . ?
O15' H15C 0.8400 . ?
C31' C32' 1.443(14) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' C33' 1.454(15) . ?
C32' H32B 1.0000 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
O16 C35 1.455(18) . ?
O16 H16G 0.8400 . ?
C34 C35 1.467(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.482(18) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O16' C35' 1.475(18) . ?
O16' H16H 0.8400 . ?
C34' C35' 1.486(18) . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' C36' 1.516(18) . ?
C35' H35B 1.0000 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
O17 C38 1.431(19) . ?
O17 H17B 0.8400 . ?
C37 C38 1.494(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.515(19) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O17' C38' 1.408(19) . ?
O17' H17C 0.8400 . ?
C37' C38' 1.476(19) . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' C39' 1.459(19) . ?
C38' H38B 1.0000 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?

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
O1 P1 O3 111.2(3) . . ?
O1 P1 O2 113.0(3) . . ?
O3 P1 O2 110.7(3) . . ?
O1 P1 C1 109.6(3) . . ?
O3 P1 C1 106.3(3) . . ?
O2 P1 C1 105.6(3) . . ?
O10 Ti1 O9 97.2(2) . . ?
O10 Ti1 O1 100.1(2) . . ?
O9 Ti1 O1 94.52(19) . . ?
O10 Ti1 O8 164.2(2) . . ?
O9 Ti1 O8 96.49(19) . . ?
O1 Ti1 O8 86.62(18) . . ?
O10 Ti1 O14 97.6(2) . . ?
O9 Ti1 O14 92.1(2) . . ?
O1 Ti1 O14 160.13(18) . . ?
O8 Ti1 O14 74.01(17) . . ?
O10 Ti1 O4 84.9(2) . . ?
O9 Ti1 O4 177.68(18) . . ?
O1 Ti1 O4 86.06(19) . . ?
O8 Ti1 O4 81.30(18) . . ?
O14 Ti1 O4 86.62(19) . . ?
O10 Ti1 Ti3 130.26(17) . . ?
O9 Ti1 Ti3 102.33(14) . . ?
O1 Ti1 Ti3 123.04(13) . . ?
O8 Ti1 Ti3 38.04(12) . . ?
O14 Ti1 Ti3 37.10(13) . . ?
O4 Ti1 Ti3 75.50(12) . . ?
O9 Ti2 O8 104.3(2) 2_675 . ?
O9 Ti2 O2 94.3(2) 2_675 . ?
O8 Ti2 O2 92.49(19) . . ?
O9 Ti2 O12 96.4(2) 2_675 . ?
O8 Ti2 O12 78.41(18) . . ?
O2 Ti2 O12 167.3(2) . . ?
O9 Ti2 O6 166.8(2) 2_675 . ?
O8 Ti2 O6 88.9(2) . . ?
O2 Ti2 O6 84.62(19) . . ?
O12 Ti2 O6 86.39(19) . . ?
O9 Ti2 O11 90.2(2) 2_675 . ?
O8 Ti2 O11 163.8(2) . . ?
O2 Ti2 O11 93.39(19) . . ?
O12 Ti2 O11 93.22(19) . . ?
O6 Ti2 O11 76.7(2) . . ?
O9 Ti2 Ti3 104.24(16) 2_675 . ?
O8 Ti2 Ti3 39.21(13) . . ?
O2 Ti2 Ti3 130.94(14) . . ?
O12 Ti2 Ti3 39.20(13) . . ?
O6 Ti2 Ti3 86.13(14) . . ?
O11 Ti2 Ti3 130.71(15) . . ?
O13 Ti3 O3 94.3(2) . 2_675 ?
O13 Ti3 O12 103.8(2) . . ?
O3 Ti3 O12 90.3(2) 2_675 . ?
O13 Ti3 O14 104.8(2) . . ?
O3 Ti3 O14 93.8(2) 2_675 . ?
O12 Ti3 O14 150.63(19) . . ?
O13 Ti3 O8 172.9(2) . . ?
O3 Ti3 O8 92.70(19) 2_675 . ?
O12 Ti3 O8 75.50(17) . . ?
O14 Ti3 O8 75.26(18) . . ?
O13 Ti3 O5 87.2(2) . . ?
O3 Ti3 O5 177.4(2) 2_675 . ?
O12 Ti3 O5 87.3(2) . . ?
O14 Ti3 O5 87.7(2) . . ?
O8 Ti3 O5 85.75(19) . . ?
O13 Ti3 Ti2 143.81(18) . . ?
O3 Ti3 Ti2 92.76(15) 2_675 . ?
O12 Ti3 Ti2 40.64(12) . . ?
O14 Ti3 Ti2 110.04(14) . . ?
O8 Ti3 Ti2 34.87(12) . . ?
O5 Ti3 Ti2 84.80(14) . . ?
O13 Ti3 Ti1 140.44(19) . . ?
O3 Ti3 Ti1 101.28(14) 2_675 . ?
O12 Ti3 Ti1 112.12(13) . . ?
O14 Ti3 Ti1 38.60(13) . . ?
O8 Ti3 Ti1 37.81(12) . . ?
O5 Ti3 Ti1 78.72(13) . . ?
Ti2 Ti3 Ti1 71.87(4) . . ?
C15 N1 C12 105.8(8) . . ?
C15 N1 H1A 127.1 . . ?
C12 N1 H1A 127.1 . . ?
C15 N2 C11 108.4(7) . . ?
P1 O1 Ti1 136.2(3) . . ?
P1 O2 Ti2 133.7(3) . . ?
P1 O3 Ti3 150.1(3) . 2_675 ?
C7 O4 Ti1 129.2(4) . . ?
C7 O5 Ti3 128.7(4) . . ?
C8 O6 Ti2 148.0(5) . . ?
Ti2 O8 Ti1 146.1(2) . . ?
Ti2 O8 Ti3 105.9(2) . . ?
Ti1 O8 Ti3 104.15(19) . . ?
Ti2 O9 Ti1 148.3(3) 2_675 . ?
C17 O10 Ti1 159.1(7) . . ?
C20 O11 Ti2 131.6(5) . . ?
C23 O12 Ti3 129.6(6) . . ?
C23 O12 Ti2 129.5(6) . . ?
Ti3 O12 Ti2 100.15(18) . . ?
C26' O13 Ti3 165.3(8) . . ?
C26 O13 Ti3 160.2(8) . . ?
C29 O14 Ti3 131.1(4) . . ?
C29 O14 Ti1 124.2(4) . . ?
Ti3 O14 Ti1 104.3(2) . . ?
C6 C1 C2 118.2(7) . . ?
C6 C1 P1 121.8(5) . . ?
C2 C1 P1 120.0(6) . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 120.6(8) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 119.7(9) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 122.0(7) . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
O4 C7 O5 123.8(7) . . ?
O4 C7 C14 119.1(6) . . ?
O5 C7 C14 116.9(6) . . ?
O6 C8 O7 119.8(7) . . ?
O6 C8 C9 117.1(7) . . ?
O7 C8 C9 123.1(7) . . ?
C10 C9 C14 120.3(7) . . ?
C10 C9 C8 120.4(7) . . ?
C14 C9 C8 119.2(7) . . ?
C11 C10 C9 118.4(8) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C10 C11 N2 133.8(8) . . ?
C10 C11 C12 121.4(7) . . ?
N2 C11 C12 104.8(6) . . ?
N1 C12 C11 107.8(7) . . ?
N1 C12 C13 131.4(8) . . ?
C11 C12 C13 120.7(7) . . ?
C14 C13 C12 117.7(8) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
C13 C14 C9 121.4(7) . . ?
C13 C14 C7 118.5(7) . . ?
C9 C14 C7 120.1(6) . . ?
N2 C15 N1 113.2(8) . . ?
N2 C15 H15A 123.4 . . ?
N1 C15 H15A 123.4 . . ?
C18 C17 O10 130.8(17) . . ?
C18 C17 C16 111.0(18) . . ?
O10 C17 C16 113.5(14) . . ?
C18 C17 H17A 97.1 . . ?
O10 C17 H17A 97.1 . . ?
C16 C17 H17A 97.1 . . ?
C19 C20 O11 117.1(12) . . ?
C19 C20 C21 114.4(13) . . ?
O11 C20 C21 101.8(9) . . ?
C19 C20 H20A 107.7 . . ?
O11 C20 H20A 107.7 . . ?
C21 C20 H20A 107.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 131.6(11) . . ?
C24 C23 O12 112.7(10) . . ?
C22 C23 O12 112.1(8) . . ?
C24 C23 H23A 96.3 . . ?
C22 C23 H23A 96.3 . . ?
O12 C23 H23A 96.3 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O14 C29 C28 108.9(6) . . ?
O14 C29 C30 109.1(6) . . ?
C28 C29 C30 115.0(7) . . ?
O14 C29 H29A 107.9 . . ?
C28 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19D 109.5 . . ?
C20 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C20 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H19A C19' H19B 109.5 . . ?
H19A C19' H19C 109.5 . . ?
H19B C19' H19C 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.4 . . ?
H21E C21' H21F 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 140.5(18) . . ?
C25 C26 O13 112.1(15) . . ?
C27 C26 O13 106.9(14) . . ?
C25 C26 H26A 92.3 . . ?
C27 C26 H26A 92.3 . . ?
O13 C26 H26A 92.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.4 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
H24D C24' H24E 109.4 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26' C25' H25D 109.5 . . ?
C26' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C26' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27' C26' C25' 126.4(17) . . ?
C27' C26' O13 119.7(15) . . ?
C25' C26' O13 112.7(14) . . ?
C27' C26' H26B 93.6 . . ?
C25' C26' H26B 93.6 . . ?
O13 C26' H26B 93.6 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C32 O15 H15B 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O15 C32 C31 103.6(18) . . ?
O15 C32 C33 102.5(17) . . ?
C31 C32 C33 84(4) . . ?
O15 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32' O15' H15C 109.5 . . ?
C32' C31' H31D 109.5 . . ?
C32' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C32' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
O15' C32' C31' 109.0(11) . . ?
O15' C32' C33' 111.4(12) . . ?
C31' C32' C33' 120.3(14) . . ?
O15' C32' H32B 104.9 . . ?
C31' C32' H32B 104.9 . . ?
C33' C32' H32B 104.9 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C35 O16 H16G 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O16 C35 C34 108(3) . . ?
O16 C35 C36 117(3) . . ?
C34 C35 C36 101(3) . . ?
O16 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35' O16' H16H 109.5 . . ?
C35' C34' H34D 109.5 . . ?
C35' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C35' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
O16' C35' C34' 129(3) . . ?
O16' C35' C36' 112(2) . . ?
C34' C35' C36' 119(3) . . ?
O16' C35' H35B 92.0 . . ?
C34' C35' H35B 92.0 . . ?
C36' C35' H35B 92.0 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C38 O17 H17B 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O17 C38 C37 103.3(19) . . ?
O17 C38 C39 101.0(19) . . ?
C37 C38 C39 111.2(19) . . ?
O17 C38 H38A 113.4 . . ?
C37 C38 H38A 113.4 . . ?
C39 C38 H38A 113.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38' O17' H17C 109.5 . . ?
C38' C37' H37D 109.5 . . ?
C38' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C38' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
O17' C38' C39' 105(2) . . ?
O17' C38' C37' 105.4(19) . . ?
C39' C38' C37' 114(2) . . ?
O17' C38' H38B 110.5 . . ?
C39' C38' H38B 110.5 . . ?
C37' C38' H38B 110.5 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.111



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DDB_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2401184'
loop_
_audit_author_name
_audit_author_address
shuhanwang
;HENU UNIVERSITY
China
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_audit_creation_date             2024-11-06
_chemical_formula_sum            'C54 H98 O28 P2 Ti6'
_chemical_formula_weight         1544.660
_refine_ls_R_factor_all          0.127
_cell_length_a                   12.3094(11)
_cell_length_b                   12.5953(8)
_cell_length_c                   25.115(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 93.121(3)
_cell_angle_gamma                90.000
_cell_volume                     3888.1(5)
_cell_formula_units_Z            2
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
P ? ?
Ti ? ?
O ? ?
C ? ?
H ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
P1 P 0.3314(1) 1.1343(1) 0.0459(0) 1.000 4 e ? d Uani 0.0451(3)
Ti1 Ti 0.5753(1) 1.0826(1) 0.0926(0) 1.000 4 e ? d Uani 0.0436(3)
Ti2 Ti 0.6083(1) 0.8380(1) 0.0829(0) 1.000 4 e ? d Uani 0.0462(3)
Ti3 Ti 0.3713(1) 0.8828(1) 0.0405(0) 1.000 4 e ? d Uani 0.0430(3)
O1 O 0.4369(3) 1.1566(2) 0.0788(1) 1.000 4 e ? d Uani 0.0504(8)
O2 O 0.2948(3) 1.0190(2) 0.0506(1) 1.000 4 e ? d Uani 0.0498(8)
O3 O 0.3385(3) 1.1667(2) -0.0118(1) 1.000 4 e ? d Uani 0.0531(9)
O4 O 0.5189(3) 1.0219(3) 0.1665(1) 1.000 4 e ? d Uani 0.0560(9)
O5 O 0.5482(3) 0.8467(3) 0.1585(1) 1.000 4 e ? d Uani 0.0566(9)
O6 O 0.3162(4) 1.0017(4) 0.2409(2) 1.000 4 e ? d Uani 0.0892(13)
O7 O 0.4558(4) 1.0579(4) 0.2930(2) 1.000 4 e ? d Uani 0.1051(16)
O8 O 0.6367(3) 1.1820(2) 0.1342(1) 1.000 4 e ? d Uani 0.0557(9)
O9 O 0.6904(3) 0.9681(2) 0.1028(1) 1.000 4 e ? d Uani 0.0484(8)
O10 O 0.6945(3) 0.7353(3) 0.1061(1) 1.000 4 e ? d Uani 0.0628(10)
O11 O 0.4757(3) 0.7611(2) 0.0588(1) 1.000 4 e ? d Uani 0.0507(8)
O12 O 0.2613(3) 0.8127(3) 0.0676(2) 1.000 4 e ? d Uani 0.0733(11)
O13 O 0.3655(3) 0.8765(2) -0.0290(1) 1.000 4 e ? d Uani 0.0476(8)
O14 O 0.5019(2) 0.9523(2) 0.0652(1) 1.000 4 e ? d Uani 0.0410(7)
C1 C 0.2290(4) 1.2169(4) 0.0717(2) 1.000 4 e ? d Uani 0.0539(13)
C2 C 0.1249(5) 1.1820(6) 0.0760(3) 1.000 4 e ? d Uani 0.103(2)
H2A H 0.1071 1.1125 0.0665 1.000 4 e ? calc Uiso 0.12300
C3 C 0.0457(6) 1.2480(7) 0.0943(4) 1.000 4 e ? d Uani 0.135(3)
H3A H -0.0245 1.2222 0.0970 1.000 4 e ? calc Uiso 0.16200
C4 C 0.0684(6) 1.3500(6) 0.1084(3) 1.000 4 e ? d Uani 0.114(3)
H4A H 0.0143 1.3949 0.1198 1.000 4 e ? calc Uiso 0.13700
C5 C 0.1721(7) 1.3843(6) 0.1053(4) 1.000 4 e ? d Uani 0.118(3)
H5A H 0.1896 1.4535 0.1154 1.000 4 e ? calc Uiso 0.14100
C6 C 0.2529(5) 1.3184(4) 0.0874(3) 1.000 4 e ? d Uani 0.092(2)
H6A H 0.3237 1.3435 0.0861 1.000 4 e ? calc Uiso 0.11000
C7 C 0.5168(4) 0.9277(4) 0.1828(2) 1.000 4 e ? d Uani 0.0560(13)
C8 C 0.4773(6) 0.9067(5) 0.2378(2) 1.000 4 e ? d Uani 0.0824(19)
H8A H 0.4291 0.8457 0.2361 1.000 4 e ? calc Uiso 0.09900
H8B H 0.5393 0.8888 0.2617 1.000 4 e ? calc Uiso 0.09900
C9 C 0.4187(6) 0.9982(5) 0.2607(3) 1.000 4 e ? d Uani 0.0743(17)
C10 C 0.2731(9) 1.1844(8) 0.2249(4) 1.000 4 e ? d Uani 0.171(4)
H10A H 0.2283 1.2428 0.2349 1.000 4 e ? calc Uiso 0.25700
H10B H 0.3483 1.2027 0.2314 1.000 4 e ? calc Uiso 0.25700
H10C H 0.2592 1.1693 0.1877 1.000 4 e ? calc Uiso 0.25700
C11 C 0.2473(7) 1.0892(7) 0.2568(3) 1.000 4 e ? d Uani 0.109(3)
H11A H 0.2642 1.1048 0.2946 1.000 4 e ? calc Uiso 0.13100
C12 C 0.1330(8) 1.055(1) 0.2501(5) 1.000 4 e ? d Uani 0.217(7)
H12A H 0.0863 1.1116 0.2604 1.000 4 e ? calc Uiso 0.32500
H12B H 0.1163 1.0370 0.2134 1.000 4 e ? calc Uiso 0.32500
H12C H 0.1220 0.9940 0.2720 1.000 4 e ? calc Uiso 0.32500
C13 C 0.5591(7) 1.3208(7) 0.1817(4) 1.000 4 e ? d Uani 0.142(4)
H13A H 0.5651 1.3602 0.2145 1.000 4 e ? calc Uiso 0.21300
H13B H 0.5669 1.3682 0.1523 1.000 4 e ? calc Uiso 0.21300
H13C H 0.4893 1.2869 0.1783 1.000 4 e ? calc Uiso 0.21300
C14 C 0.6448(5) 1.2402(5) 0.1820(3) 1.000 4 e ? d Uani 0.0829(19)
H14A H 0.6343 1.1913 0.2117 1.000 4 e ? calc Uiso 0.09900
C15 C 0.7568(6) 1.2877(7) 0.1893(3) 1.000 4 e ? d Uani 0.134(3)
H15A H 0.7623 1.3275 0.2220 1.000 4 e ? calc Uiso 0.20100
H15B H 0.8101 1.2321 0.1907 1.000 4 e ? calc Uiso 0.20100
H15C H 0.7693 1.3341 0.1600 1.000 4 e ? calc Uiso 0.20100
C16 C 0.8271(6) 0.9638(6) 0.1746(3) 1.000 4 e ? d Uani 0.111(3)
H16A H 0.7623 0.9751 0.1934 1.000 4 e ? calc Uiso 0.16600
H16B H 0.8511 0.8918 0.1797 1.000 4 e ? calc Uiso 0.16600
H16C H 0.8831 1.0113 0.1881 1.000 4 e ? calc Uiso 0.16600
C17 C 0.8043(5) 0.9837(6) 0.1181(3) 1.000 4 e ? d Uani 0.088(2)
H17A H 0.8023 1.0613 0.1203 1.000 4 e ? calc Uiso 0.10600
C18 C 0.8726(7) 0.9769(10) 0.0778(4) 1.000 4 e ? d Uani 0.189(5)
H18A H 0.9460 0.9882 0.0915 1.000 4 e ? calc Uiso 0.28300
H18B H 0.8666 0.9078 0.0618 1.000 4 e ? calc Uiso 0.28300
H18C H 0.8536 1.0300 0.0515 1.000 4 e ? calc Uiso 0.28300
C19 C 0.7394(11) 0.6155(8) 0.1757(4) 1.000 4 e ? d Uani 0.201(6)
H19A H 0.7907 0.5614 0.1868 1.000 4 e ? calc Uiso 0.30100
H19B H 0.7422 0.6720 0.2014 1.000 4 e ? calc Uiso 0.30100
H19C H 0.6674 0.5858 0.1731 1.000 4 e ? calc Uiso 0.30100
C20 C 0.7651(9) 0.6548(7) 0.1264(4) 1.000 4 e ? d Uani 0.150(4)
H20A H 0.8287 0.6981 0.1373 1.000 4 e ? calc Uiso 0.18000
C21 C 0.8097(8) 0.5948(7) 0.0845(5) 1.000 4 e ? d Uani 0.187(5)
H21A H 0.8201 0.6402 0.0546 1.000 4 e ? calc Uiso 0.28100
H21B H 0.8784 0.5652 0.0970 1.000 4 e ? calc Uiso 0.28100
H21C H 0.7606 0.5384 0.0740 1.000 4 e ? calc Uiso 0.28100
C22 C 0.4237(7) 0.5998(5) 0.0997(4) 1.000 4 e ? d Uani 0.126(3)
H22A H 0.4174 0.5242 0.0954 1.000 4 e ? calc Uiso 0.18900
H22B H 0.4722 0.6152 0.1299 1.000 4 e ? calc Uiso 0.18900
H22C H 0.3533 0.6293 0.1053 1.000 4 e ? calc Uiso 0.18900
C23 C 0.4676(5) 0.6474(4) 0.0505(3) 1.000 4 e ? d Uani 0.0750(18)
H23A H 0.5411 0.6195 0.0468 1.000 4 e ? calc Uiso 0.09000
C24 C 0.4018(7) 0.6252(5) -0.0006(3) 1.000 4 e ? d Uani 0.114(3)
H24A H 0.3965 0.5499 -0.0061 1.000 4 e ? calc Uiso 0.17100
H24B H 0.3302 0.6546 0.0015 1.000 4 e ? calc Uiso 0.17100
H24C H 0.4367 0.6571 -0.0299 1.000 4 e ? calc Uiso 0.17100
C25 C 0.1398(9) 0.8149(10) 0.1347(5) 1.000 4 e ? d Uani 0.204(5)
H25B H 0.0632 0.8171 0.1399 1.000 4 e ? calc Uiso 0.30600
H25C H 0.1703 0.7514 0.1504 1.000 4 e ? calc Uiso 0.30600
H25D H 0.1744 0.8758 0.1512 1.000 4 e ? calc Uiso 0.30600
C26 C 0.1564(7) 0.8156(8) 0.0810(4) 1.000 4 e ? d Uani 0.128(3)
H26A H 0.1286 0.8843 0.0680 1.000 4 e ? calc Uiso 0.15300
C27 C 0.0941(9) 0.7378(12) 0.0509(6) 1.000 4 e ? d Uani 0.244(6)
H27B H 0.0198 0.7404 0.0606 1.000 4 e ? calc Uiso 0.36600
H27C H 0.0974 0.7525 0.0135 1.000 4 e ? calc Uiso 0.36600
H27D H 0.1234 0.6685 0.0585 1.000 4 e ? calc Uiso 0.36600



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O3 . . 1.511(3) no
P1 O2 . . 1.527(3) no
P1 O1 . . 1.527(3) no
P1 C1 . . 1.785(5) no
Ti1 O8 . . 1.772(3) no
Ti1 O13 . 3_675 1.865(3) no
Ti1 O1 . . 1.956(3) no
Ti1 O14 . . 1.979(3) no
Ti1 O9 . . 2.027(3) no
Ti1 O4 . . 2.156(3) no
Ti1 Ti2 . . 3.1188(11) no
Ti2 O10 . . 1.752(3) no
Ti2 O3 . 3_675 1.937(3) no
Ti2 O11 . . 1.966(3) no
Ti2 O9 . . 1.975(3) no
Ti2 O14 . . 1.981(3) no
Ti2 O5 . . 2.078(4) no
Ti2 Ti3 . . 3.1029(12) no
Ti3 O13 . . 1.745(3) no
Ti3 O12 . . 1.783(3) no
Ti3 O14 . . 1.903(3) no
Ti3 O2 . . 1.980(3) no
Ti3 O11 . . 2.036(3) no
O4 C7 . . 1.256(6) no
O5 C7 . . 1.259(6) no
O6 C9 . . 1.331(8) no
O6 C11 . . 1.460(8) no
O7 C9 . . 1.180(7) no
O8 C14 . . 1.406(6) no
O9 C17 . . 1.448(6) no
O10 C20 . . 1.412(7) no
O11 C23 . . 1.450(5) no
O12 C26 . . 1.352(8) no
C1 C6 . . 1.364(6) no
C1 C2 . . 1.365(6) no
C2 C3 . . 1.378(7) no
C2 H2A . . 0.9300 no
C3 C4 . . 1.358(7) no
C3 H3A . . 0.9300 no
C4 C5 . . 1.354(7) no
C4 H4A . . 0.9300 no
C5 C6 . . 1.390(7) no
C5 H5A . . 0.9300 no
C6 H6A . . 0.9300 no
C7 C8 . . 1.513(7) no
C8 C9 . . 1.492(8) no
C8 H8A . . 0.9700 no
C8 H8B . . 0.9700 no
C10 C11 . . 1.486(11) no
C10 H10A . . 0.9600 no
C10 H10B . . 0.9600 no
C10 H10C . . 0.9600 no
C11 C12 . . 1.472(12) no
C11 H11A . . 0.9800 no
C12 H12A . . 0.9600 no
C12 H12B . . 0.9600 no
C12 H12C . . 0.9600 no
C13 C14 . . 1.464(9) no
C13 H13A . . 0.9600 no
C13 H13B . . 0.9600 no
C13 H13C . . 0.9600 no
C14 C15 . . 1.505(9) no
C14 H14A . . 0.9800 no
C15 H15A . . 0.9600 no
C15 H15B . . 0.9600 no
C15 H15C . . 0.9600 no
C16 C17 . . 1.453(9) no
C16 H16A . . 0.9600 no
C16 H16B . . 0.9600 no
C16 H16C . . 0.9600 no
C17 C18 . . 1.353(11) no
C17 H17A . . 0.9800 no
C18 H18A . . 0.9600 no
C18 H18B . . 0.9600 no
C18 H18C . . 0.9600 no
C19 C20 . . 1.387(13) no
C19 H19A . . 0.9600 no
C19 H19B . . 0.9600 no
C19 H19C . . 0.9600 no
C20 C21 . . 1.428(13) no
C20 H20A . . 0.9800 no
C21 H21A . . 0.9600 no
C21 H21B . . 0.9600 no
C21 H21C . . 0.9600 no
C22 C23 . . 1.501(10) no
C22 H22A . . 0.9600 no
C22 H22B . . 0.9600 no
C22 H22C . . 0.9600 no
C23 C24 . . 1.507(9) no
C23 H23A . . 0.9800 no
C24 H24A . . 0.9600 no
C24 H24B . . 0.9600 no
C24 H24C . . 0.9600 no
C25 C26 . . 1.375(12) no
C25 H25B . . 0.9600 no
C25 H25C . . 0.9600 no
C25 H25D . . 0.9600 no
C26 C27 . . 1.433(12) no
C26 H26A . . 0.9800 no
C27 H27B . . 0.9600 no
C27 H27C . . 0.9600 no
C27 H27D . . 0.9600 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 P1 O2 . . . 111.32(19) no
O3 P1 O1 . . . 112.2(2) no
O2 P1 O1 . . . 112.24(18) no
O3 P1 C1 . . . 105.7(2) no
O2 P1 C1 . . . 108.0(2) no
O1 P1 C1 . . . 107.0(2) no
O8 Ti1 O13 . . 3_675 97.81(15) no
O8 Ti1 O1 . . . 96.16(14) no
O13 Ti1 O1 3_675 . . 95.33(14) no
O8 Ti1 O14 . . . 164.29(15) no
O13 Ti1 O14 3_675 . . 97.06(13) no
O1 Ti1 O14 . . . 87.49(12) no
O8 Ti1 O9 . . . 98.96(14) no
O13 Ti1 O9 3_675 . . 90.10(14) no
O1 Ti1 O9 . . . 163.08(13) no
O14 Ti1 O9 . . . 75.93(12) no
O8 Ti1 O4 . . . 83.75(15) no
O13 Ti1 O4 3_675 . . 174.06(14) no
O1 Ti1 O4 . . . 90.19(14) no
O14 Ti1 O4 . . . 80.95(12) no
O9 Ti1 O4 . . . 83.99(13) no
O8 Ti1 Ti2 . . . 133.69(12) no
O13 Ti1 Ti2 3_675 . . 98.46(10) no
O1 Ti1 Ti2 . . . 124.93(9) no
O14 Ti1 Ti2 . . . 38.07(9) no
O9 Ti1 Ti2 . . . 38.21(9) no
O4 Ti1 Ti2 . . . 76.50(9) no
O10 Ti2 O3 . . 3_675 93.21(15) no
O10 Ti2 O11 . . . 102.53(15) no
O3 Ti2 O11 3_675 . . 90.95(14) no
O10 Ti2 O9 . . . 103.69(15) no
O3 Ti2 O9 3_675 . . 93.71(14) no
O11 Ti2 O9 . . . 153.05(13) no
O10 Ti2 O14 . . . 172.84(16) no
O3 Ti2 O14 3_675 . . 93.85(13) no
O11 Ti2 O14 . . . 76.12(12) no
O9 Ti2 O14 . . . 77.09(12) no
O10 Ti2 O5 . . . 88.55(15) no
O3 Ti2 O5 3_675 . . 178.24(13) no
O11 Ti2 O5 . . . 88.66(14) no
O9 Ti2 O5 . . . 85.86(14) no
O14 Ti2 O5 . . . 84.39(13) no
O10 Ti2 Ti3 . . . 142.14(13) no
O3 Ti2 Ti3 3_675 . . 92.69(10) no
O11 Ti2 Ti3 . . . 39.99(9) no
O9 Ti2 Ti3 . . . 113.19(9) no
O14 Ti2 Ti3 . . . 36.13(8) no
O5 Ti2 Ti3 . . . 85.9(1) no
O10 Ti2 Ti1 . . . 141.46(12) no
O3 Ti2 Ti1 3_675 . . 98.85(9) no
O11 Ti2 Ti1 . . . 113.64(9) no
O9 Ti2 Ti1 . . . 39.40(9) no
O14 Ti2 Ti1 . . . 38.03(8) no
O5 Ti2 Ti1 . . . 79.74(9) no
Ti3 Ti2 Ti1 . . . 73.91(3) no
O13 Ti3 O12 . . . 111.63(18) no
O13 Ti3 O14 . . . 109.56(14) no
O12 Ti3 O14 . . . 138.49(17) no
O13 Ti3 O2 . . . 99.96(14) no
O12 Ti3 O2 . . . 90.25(15) no
O14 Ti3 O2 . . . 87.67(13) no
O13 Ti3 O11 . . . 100.48(14) no
O12 Ti3 O11 . . . 91.38(15) no
O14 Ti3 O11 . . . 76.21(12) no
O2 Ti3 O11 . . . 157.27(14) no
O13 Ti3 Ti2 . . . 108.77(11) no
O12 Ti3 Ti2 . . . 119.90(14) no
O14 Ti3 Ti2 . . . 37.86(9) no
O2 Ti3 Ti2 . . . 123.98(10) no
O11 Ti3 Ti2 . . . 38.35(9) no
P1 O1 Ti1 . . . 135.67(18) no
P1 O2 Ti3 . . . 132.0(2) no
P1 O3 Ti2 . . 3_675 156.3(2) no
C7 O4 Ti1 . . . 128.9(3) no
C7 O5 Ti2 . . . 128.2(3) no
C9 O6 C11 . . . 118.4(6) no
C14 O8 Ti1 . . . 151.5(4) no
C17 O9 Ti2 . . . 130.8(4) no
C17 O9 Ti1 . . . 126.7(4) no
Ti2 O9 Ti1 . . . 102.39(14) no
C20 O10 Ti2 . . . 178.0(5) no
C23 O11 Ti2 . . . 125.5(3) no
C23 O11 Ti3 . . . 132.4(3) no
Ti2 O11 Ti3 . . . 101.65(13) no
C26 O12 Ti3 . . . 146.8(5) no
Ti3 O13 Ti1 . . 3_675 148.04(19) no
Ti3 O14 Ti1 . . . 148.87(17) no
Ti3 O14 Ti2 . . . 106.01(13) no
Ti1 O14 Ti2 . . . 103.90(14) no
C6 C1 C2 . . . 117.9(5) no
C6 C1 P1 . . . 120.4(4) no
C2 C1 P1 . . . 121.7(4) no
C1 C2 C3 . . . 121.0(7) no
C1 C2 H2A . . . 119.50 no
C3 C2 H2A . . . 119.50 no
C4 C3 C2 . . . 121.3(7) no
C4 C3 H3A . . . 119.40 no
C2 C3 H3A . . . 119.40 no
C5 C4 C3 . . . 117.9(7) no
C5 C4 H4A . . . 121.10 no
C3 C4 H4A . . . 121.10 no
C4 C5 C6 . . . 121.5(7) no
C4 C5 H5A . . . 119.30 no
C6 C5 H5A . . . 119.30 no
C1 C6 C5 . . . 120.4(6) no
C1 C6 H6A . . . 119.80 no
C5 C6 H6A . . . 119.80 no
O4 C7 O5 . . . 126.5(5) no
O4 C7 C8 . . . 118.4(5) no
O5 C7 C8 . . . 115.0(5) no
C9 C8 C7 . . . 113.7(5) no
C9 C8 H8A . . . 108.80 no
C7 C8 H8A . . . 108.80 no
C9 C8 H8B . . . 108.80 no
C7 C8 H8B . . . 108.80 no
H8A C8 H8B . . . 107.70 no
O7 C9 O6 . . . 124.0(7) no
O7 C9 C8 . . . 125.4(7) no
O6 C9 C8 . . . 110.5(6) no
C11 C10 H10A . . . 109.50 no
C11 C10 H10B . . . 109.50 no
H10A C10 H10B . . . 109.50 no
C11 C10 H10C . . . 109.50 no
H10A C10 H10C . . . 109.50 no
H10B C10 H10C . . . 109.50 no
O6 C11 C12 . . . 108.2(8) no
O6 C11 C10 . . . 108.5(7) no
C12 C11 C10 . . . 113.9(9) no
O6 C11 H11A . . . 108.70 no
C12 C11 H11A . . . 108.70 no
C10 C11 H11A . . . 108.70 no
C11 C12 H12A . . . 109.50 no
C11 C12 H12B . . . 109.50 no
H12A C12 H12B . . . 109.50 no
C11 C12 H12C . . . 109.50 no
H12A C12 H12C . . . 109.50 no
H12B C12 H12C . . . 109.50 no
C14 C13 H13A . . . 109.50 no
C14 C13 H13B . . . 109.50 no
H13A C13 H13B . . . 109.50 no
C14 C13 H13C . . . 109.50 no
H13A C13 H13C . . . 109.50 no
H13B C13 H13C . . . 109.50 no
O8 C14 C13 . . . 109.9(5) no
O8 C14 C15 . . . 109.4(6) no
C13 C14 C15 . . . 112.3(6) no
O8 C14 H14A . . . 108.40 no
C13 C14 H14A . . . 108.40 no
C15 C14 H14A . . . 108.40 no
C14 C15 H15A . . . 109.50 no
C14 C15 H15B . . . 109.50 no
H15A C15 H15B . . . 109.50 no
C14 C15 H15C . . . 109.50 no
H15A C15 H15C . . . 109.50 no
H15B C15 H15C . . . 109.50 no
C17 C16 H16A . . . 109.50 no
C17 C16 H16B . . . 109.50 no
H16A C16 H16B . . . 109.50 no
C17 C16 H16C . . . 109.50 no
H16A C16 H16C . . . 109.50 no
H16B C16 H16C . . . 109.50 no
C18 C17 O9 . . . 115.1(6) no
C18 C17 C16 . . . 128.7(7) no
O9 C17 C16 . . . 111.6(6) no
C18 C17 H17A . . . 97.00 no
O9 C17 H17A . . . 97.00 no
C16 C17 H17A . . . 97.00 no
C17 C18 H18A . . . 109.50 no
C17 C18 H18B . . . 109.50 no
H18A C18 H18B . . . 109.50 no
C17 C18 H18C . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C20 C19 H19A . . . 109.50 no
C20 C19 H19B . . . 109.50 no
H19A C19 H19B . . . 109.50 no
C20 C19 H19C . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
C19 C20 O10 . . . 114.3(9) no
C19 C20 C21 . . . 125.7(9) no
O10 C20 C21 . . . 111.7(8) no
C19 C20 H20A . . . 99.60 no
O10 C20 H20A . . . 99.60 no
C21 C20 H20A . . . 99.60 no
C20 C21 H21A . . . 109.50 no
C20 C21 H21B . . . 109.50 no
H21A C21 H21B . . . 109.50 no
C20 C21 H21C . . . 109.50 no
H21A C21 H21C . . . 109.50 no
H21B C21 H21C . . . 109.50 no
C23 C22 H22A . . . 109.50 no
C23 C22 H22B . . . 109.50 no
H22A C22 H22B . . . 109.50 no
C23 C22 H22C . . . 109.50 no
H22A C22 H22C . . . 109.50 no
H22B C22 H22C . . . 109.50 no
O11 C23 C22 . . . 107.5(5) no
O11 C23 C24 . . . 109.5(5) no
C22 C23 C24 . . . 115.3(6) no
O11 C23 H23A . . . 108.10 no
C22 C23 H23A . . . 108.10 no
C24 C23 H23A . . . 108.10 no
C23 C24 H24A . . . 109.50 no
C23 C24 H24B . . . 109.50 no
H24A C24 H24B . . . 109.50 no
C23 C24 H24C . . . 109.50 no
H24A C24 H24C . . . 109.50 no
H24B C24 H24C . . . 109.50 no
C26 C25 H25B . . . 109.50 no
C26 C25 H25C . . . 109.50 no
H25B C25 H25C . . . 109.50 no
C26 C25 H25D . . . 109.50 no
H25B C25 H25D . . . 109.50 no
H25C C25 H25D . . . 109.50 no
O12 C26 C25 . . . 116.0(9) no
O12 C26 C27 . . . 110.0(9) no
C25 C26 C27 . . . 114.1(10) no
O12 C26 H26A . . . 105.20 no
C25 C26 H26A . . . 105.20 no
C27 C26 H26A . . . 105.20 no
C26 C27 H27B . . . 109.50 no
C26 C27 H27C . . . 109.50 no
H27B C27 H27C . . . 109.50 no
C26 C27 H27D . . . 109.50 no
H27B C27 H27D . . . 109.50 no
H27C C27 H27D . . . 109.50 no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DDB_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2401180'
loop_
_audit_author_name
_audit_author_address
shuhanwang
;HENU UNIVERSITY
China
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59.50 H96 Cl2 O24.50 P2 Ti6'
_chemical_formula_weight         1623.60

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5725(4)
_cell_length_b                   14.3640(4)
_cell_length_c                   23.7811(7)
_cell_angle_alpha                97.3311(9)
_cell_angle_beta                 100.9082(9)
_cell_angle_gamma                117.1734(9)
_cell_volume                     3926.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.06

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2990
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51182
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14607
_reflns_number_gt                10323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+15.3807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14607
_refine_ls_number_parameters     846
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.56916(7) 0.70836(6) 0.52728(4) 0.0285(2) Uani 1 1 d . . . . .
Ti2 Ti 0.75248(7) 0.65510(7) 0.49262(4) 0.0348(2) Uani 1 1 d . . . . .
Ti3 Ti 0.51655(7) 0.49321(7) 0.40154(4) 0.0288(2) Uani 1 1 d . . . . .
Ti4 Ti 0.69136(9) 0.11874(9) 0.06504(4) 0.0467(3) Uani 1 1 d . . . . .
Ti5 Ti 0.64840(10) 0.20405(8) -0.04549(5) 0.0514(3) Uani 1 1 d . . . . .
Ti6 Ti 0.43639(9) 0.14858(9) 0.00403(4) 0.0458(3) Uani 1 1 d . . . . .
P1 P 0.31960(11) 0.53801(10) 0.43414(5) 0.0293(3) Uani 1 1 d . . . . .
P2 P 0.47537(14) 0.05463(12) 0.11816(6) 0.0448(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8388(4) 1.21834(18) 0.31818(12) 0.0534(8) Uani 0.6 1 d D . P A 1
Cl1A Cl 0.7916(14) 1.2113(9) 0.3149(7) 0.098(7) Uiso 0.2 1 d D . P A 2
Cl1B Cl 0.8886(11) 1.2115(9) 0.3138(6) 0.103(5) Uiso 0.2 1 d D . P A 3
Cl2 Cl 1.0175(7) 0.8235(7) 0.2701(3) 0.117(2) Uiso 0.4 1 d D U P B 1
Cl2A Cl 1.0598(5) 0.8404(5) 0.2475(3) 0.1068(17) Uiso 0.45 1 d D U P B 2
Cl2B Cl 0.945(2) 0.7905(19) 0.2821(6) 0.137(5) Uiso 0.15 1 d D U P B 3
O1 O 0.4065(3) 0.6401(3) 0.48201(14) 0.0326(7) Uani 1 1 d . . . . .
O2 O 0.3769(3) 0.5050(3) 0.39262(14) 0.0327(7) Uani 1 1 d . . . . .
O3 O 0.2483(3) 0.4449(3) 0.45909(15) 0.0357(8) Uani 1 1 d . . . . .
O4 O 0.6112(3) 0.7902(3) 0.45837(15) 0.0364(8) Uani 1 1 d . . . . .
O5 O 0.7506(3) 0.7585(3) 0.43934(17) 0.0420(9) Uani 1 1 d . . . . .
O6 O 0.5373(3) 0.6390(2) 0.58769(14) 0.0313(7) Uani 1 1 d . . . . .
O7 O 0.5825(3) 0.5983(2) 0.47451(14) 0.0281(7) Uani 1 1 d . . . . .
O8 O 0.5753(3) 0.8306(3) 0.56118(15) 0.0376(8) Uani 1 1 d . . . . .
O9 O 0.7365(3) 0.7505(3) 0.55420(15) 0.0373(8) Uani 1 1 d . . . . .
O10 O 0.9026(3) 0.7179(3) 0.50475(19) 0.0513(10) Uani 1 1 d . . . . .
O11 O 0.6867(3) 0.5413(3) 0.41958(15) 0.0376(8) Uani 1 1 d . . . . .
O12 O 0.5087(4) 0.4936(4) 0.32527(16) 0.0537(11) Uani 1 1 d . . . . .
O13 O 0.6027(3) 0.1006(3) 0.12307(15) 0.0493(10) Uani 1 1 d . . . . .
O14 O 0.4198(3) 0.0996(3) 0.07580(16) 0.0497(10) Uani 1 1 d . . . . .
O15 O 0.4121(4) -0.0681(3) 0.10285(18) 0.0596(11) Uani 1 1 d . . . . .
O16 O 0.7110(4) 0.3478(3) 0.01721(18) 0.0548(10) Uani 1 1 d . . . . .
O17 O 0.5635(4) 0.3065(3) 0.05740(17) 0.0546(10) Uani 1 1 d . . . . .
O18 O 0.6716(3) -0.0128(3) 0.04609(16) 0.0470(9) Uani 1 1 d . . . . .
O19 O 0.5751(3) 0.1320(3) 0.01261(15) 0.0419(8) Uani 1 1 d . . . . .
O20 O 0.8245(4) 0.2009(4) 0.1221(2) 0.0896(18) Uani 1 1 d . . . . .
O21 O 0.7673(4) 0.1835(3) 0.00326(19) 0.0580(11) Uani 1 1 d . . . . .
O22 O 0.7196(5) 0.2800(4) -0.0925(2) 0.0777(15) Uani 1 1 d . U . . .
O23 O 0.5008(4) 0.2039(3) -0.06252(16) 0.0521(10) Uani 1 1 d D . . . .
O24 O 0.3421(4) 0.2041(4) 0.00492(18) 0.0600(11) Uani 1 1 d . . . . .
C7 C 0.6850(5) 0.7995(4) 0.4317(2) 0.0376(12) Uani 1 1 d . . . . .
C1 C 0.2219(4) 0.5695(4) 0.3905(2) 0.0323(10) Uani 1 1 d . . . . .
C2 C 0.1056(5) 0.4947(5) 0.3688(3) 0.0506(14) Uani 1 1 d . . . . .
H2A H 0.076451 0.427760 0.379688 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0313(5) 0.5160(5) 0.3314(3) 0.0598(17) Uani 1 1 d . . . . .
H3A H -0.048189 0.463514 0.316100 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0735(5) 0.6140(5) 0.3165(3) 0.0525(15) Uani 1 1 d . . . . .
H4A H 0.022847 0.629138 0.290835 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1861(6) 0.6882(5) 0.3381(3) 0.0546(15) Uani 1 1 d . . . . .
H5A H 0.214100 0.755809 0.328002 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2621(5) 0.6670(4) 0.3752(3) 0.0465(13) Uani 1 1 d . . . . .
H6A H 0.341546 0.719730 0.389860 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7017(5) 0.8676(4) 0.3874(2) 0.0394(12) Uani 1 1 d . . . . .
C9 C 0.6285(6) 0.9095(5) 0.3728(3) 0.0570(16) Uani 1 1 d . . . . .
H9A H 0.565769 0.891978 0.389422 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6461(7) 0.9761(5) 0.3345(3) 0.0664(19) Uani 1 1 d . . . . .
H8A H 0.595408 1.004038 0.324733 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7372(6) 1.0022(5) 0.3106(3) 0.0547(16) Uani 1 1 d . . . . .
C12 C 0.8087(6) 0.9587(5) 0.3227(3) 0.0570(16) Uani 1 1 d . . . . .
H12A H 0.869787 0.974798 0.304952 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7904(5) 0.8902(5) 0.3618(3) 0.0507(14) Uani 1 1 d . . . . .
H11A H 0.838927 0.859693 0.370332 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7623(7) 1.0813(5) 0.2718(3) 0.074(2) Uani 1 1 d D . . . .
H14A H 0.689051 1.067766 0.245184 0.089 Uiso 1 1 calc R U . A 1
H14B H 0.809840 1.071861 0.247260 0.089 Uiso 1 1 calc R U . A 1
C15 C 0.6294(6) 1.0166(5) 0.5895(4) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.608837 1.071118 0.580208 0.121 Uiso 1 1 calc R U . . .
H15B H 0.627579 1.010970 0.630000 0.121 Uiso 1 1 calc R U . . .
H15C H 0.707157 1.037746 0.585989 0.121 Uiso 1 1 calc R U . . .
C16 C 0.5442(5) 0.9089(4) 0.5471(3) 0.0461(13) Uani 1 1 d . . . . .
H16A H 0.549445 0.915318 0.506215 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4221(6) 0.8716(5) 0.5480(3) 0.0600(17) Uani 1 1 d . . . . .
H17A H 0.400506 0.925278 0.538343 0.090 Uiso 1 1 calc R U . . .
H17B H 0.370841 0.802453 0.518900 0.090 Uiso 1 1 calc R U . . .
H17C H 0.414924 0.862464 0.587471 0.090 Uiso 1 1 calc R U . . .
C18 C 0.8822(6) 0.9358(5) 0.5972(4) 0.078(2) Uani 1 1 d . . . . .
H18A H 0.830684 0.950998 0.569968 0.117 Uiso 1 1 calc R U . . .
H18B H 0.920532 0.992764 0.633990 0.117 Uiso 1 1 calc R U . . .
H18C H 0.940414 0.933527 0.579087 0.117 Uiso 1 1 calc R U . . .
C19 C 0.8141(6) 0.8301(5) 0.6103(3) 0.070(2) Uani 1 1 d . . . . .
H19A H 0.760861 0.841154 0.630741 0.084 Uiso 1 1 calc R U . . .
C20 C 0.8673(8) 0.7872(6) 0.6491(3) 0.093(3) Uani 1 1 d . . . . .
H20A H 0.917815 0.842924 0.685651 0.139 Uiso 1 1 calc R U . . .
H20B H 0.807572 0.725159 0.658486 0.139 Uiso 1 1 calc R U . . .
H20C H 0.913015 0.764257 0.629820 0.139 Uiso 1 1 calc R U . . .
C21 C 1.0595(7) 0.8653(7) 0.4870(5) 0.102(3) Uani 1 1 d . U . . .
H21A H 1.143843 0.909264 0.498195 0.153 Uiso 1 1 calc R U . . .
H21B H 1.030915 0.830273 0.444680 0.153 Uiso 1 1 calc R U . . .
H21C H 1.026284 0.911603 0.495427 0.153 Uiso 1 1 calc R U . . .
C22 C 1.0264(5) 0.7837(6) 0.5205(4) 0.079(2) Uani 1 1 d . U . . .
H22A H 1.053104 0.821988 0.563137 0.095 Uiso 1 1 calc R U . . .
C23 C 1.0763(6) 0.7100(7) 0.5144(4) 0.093(3) Uani 1 1 d . . . . .
H23A H 1.160640 0.753128 0.524913 0.140 Uiso 1 1 calc R U . . .
H23B H 1.054039 0.661761 0.540891 0.140 Uiso 1 1 calc R U . . .
H23C H 1.046907 0.667132 0.473531 0.140 Uiso 1 1 calc R U . . .
C25 C 0.7337(6) 0.4958(6) 0.3819(3) 0.0575(16) Uani 1 1 d . . . . .
H25A H 0.669733 0.439318 0.347495 0.069 Uiso 1 1 calc R U . C 1
C26 C 0.7938(7) 0.4466(7) 0.4150(3) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.750984 0.411374 0.441968 0.114 Uiso 1 1 calc R U . . .
H26B H 0.798005 0.392983 0.387096 0.114 Uiso 1 1 calc R U . . .
H26C H 0.871990 0.502942 0.437724 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4930(12) 0.6133(8) 0.2700(6) 0.166(5) Uani 1 1 d D U . . .
H27A H 0.450208 0.616191 0.232721 0.249 Uiso 1 1 calc R U . . .
H27B H 0.482450 0.652357 0.303171 0.249 Uiso 1 1 calc R U . . .
H27C H 0.575183 0.646860 0.272168 0.249 Uiso 1 1 calc R U . . .
C28 C 0.4499(8) 0.5009(7) 0.2728(4) 0.101(3) Uani 1 1 d D U . . .
H28A H 0.489647 0.481309 0.246004 0.121 Uiso 1 1 calc R U . . .
C29 C 0.3351(9) 0.4134(11) 0.2453(5) 0.177(6) Uani 1 1 d D U . . .
H29A H 0.302179 0.426938 0.208950 0.265 Uiso 1 1 calc R U . . .
H29B H 0.337236 0.346036 0.235713 0.265 Uiso 1 1 calc R U . . .
H29C H 0.287467 0.407373 0.272326 0.265 Uiso 1 1 calc R U . . .
C30 C 0.4634(5) 0.0986(5) 0.1891(2) 0.0506(14) Uani 1 1 d D . . . .
C33 C 0.4418(8) 0.1694(8) 0.2973(3) 0.097(3) Uani 1 1 d D . . . .
H33A H 0.434373 0.191622 0.334936 0.117 Uiso 1 1 calc R U . D 1
C39 C 0.7307(6) 0.4789(5) 0.0966(3) 0.0559(16) Uani 1 1 d . . . . .
C38 C 0.8359(7) 0.5524(5) 0.0934(4) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.868257 0.535158 0.064369 0.103 Uiso 1 1 calc R U . . .
C37 C 0.8959(10) 0.6533(7) 0.1332(5) 0.122(4) Uani 1 1 d . . . . .
H37A H 0.968723 0.705046 0.130197 0.147 Uiso 1 1 calc R U . . .
C42 C 0.8526(9) 0.6800(7) 0.1767(4) 0.098(2) Uani 1 1 d . U . . .
C41 C 0.7466(8) 0.6044(7) 0.1800(3) 0.082(2) Uani 1 1 d . . . . .
H41A H 0.715067 0.620859 0.209701 0.099 Uiso 1 1 calc R U . . .
C40 C 0.6860(7) 0.5048(6) 0.1403(3) 0.0708(19) Uani 1 1 d . . . . .
H40A H 0.612778 0.453151 0.142877 0.085 Uiso 1 1 calc R U . . .
C43 C 0.9165(9) 0.7981(8) 0.2124(4) 0.122(3) Uani 1 1 d D U . . .
H43A H 0.860189 0.815796 0.224775 0.146 Uiso 1 1 calc R U . B 1
H43B H 0.950529 0.845437 0.186515 0.146 Uiso 1 1 calc R U . B 1
C44 C 1.0059(8) 0.3322(8) 0.1889(4) 0.119(3) Uani 1 1 d . U . . .
H44A H 1.058251 0.406878 0.211713 0.179 Uiso 1 1 calc R U . E 1
H44B H 0.989788 0.284185 0.215806 0.179 Uiso 1 1 calc R U . E 1
H44C H 1.041970 0.311701 0.161292 0.179 Uiso 1 1 calc R U . E 1
C48 C 0.8801(7) 0.2029(8) 0.0000(4) 0.094(3) Uani 1 1 d . . . . .
H48A H 0.909777 0.190945 0.038638 0.113 Uiso 1 1 calc R U . F 1
C49 C 0.9611(7) 0.3186(8) 0.0084(4) 0.107(3) Uani 1 1 d . . . . .
H49A H 0.947621 0.361251 0.038427 0.160 Uiso 1 1 calc R U . . .
H49B H 1.040503 0.332271 0.021218 0.160 Uiso 1 1 calc R U . . .
H49C H 0.948970 0.339133 -0.029030 0.160 Uiso 1 1 calc R U . . .
C50 C 0.7441(16) 0.2725(15) -0.1869(6) 0.230(8) Uani 1 1 d . U . . .
H50A H 0.787529 0.316345 -0.211209 0.345 Uiso 1 1 calc R U . . .
H50B H 0.759966 0.212777 -0.184929 0.345 Uiso 1 1 calc R U . . .
H50C H 0.661373 0.243595 -0.204495 0.345 Uiso 1 1 calc R U . . .
C51 C 0.7775(12) 0.3363(9) -0.1302(5) 0.145(4) Uani 1 1 d D U . . .
H51A H 0.856695 0.347342 -0.114182 0.174 Uiso 1 1 calc R U . . .
C52 C 0.7984(14) 0.4479(10) -0.1175(7) 0.231(9) Uani 1 1 d D U . . .
H52A H 0.839152 0.486038 -0.144368 0.347 Uiso 1 1 calc R U . . .
H52B H 0.724561 0.446932 -0.123135 0.347 Uiso 1 1 calc R U . . .
H52C H 0.845590 0.484845 -0.076590 0.347 Uiso 1 1 calc R U . . .
C53 C 0.4990(8) 0.3592(5) -0.0908(4) 0.088(2) Uani 1 1 d D U . . .
H53A H 0.474483 0.382419 -0.125286 0.132 Uiso 1 1 calc R U . G 1
H53B H 0.459933 0.366891 -0.061343 0.132 Uiso 1 1 calc R U . G 1
H53C H 0.582701 0.404107 -0.073720 0.132 Uiso 1 1 calc R U . G 1
C56 C 0.2662(12) 0.3229(10) -0.0019(6) 0.144(4) Uani 1 1 d . U . . .
H56A H 0.288646 0.353299 -0.035016 0.217 Uiso 1 1 calc R U . H 1
H56B H 0.207929 0.246314 -0.016804 0.217 Uiso 1 1 calc R U . H 1
H56C H 0.234049 0.361608 0.018184 0.217 Uiso 1 1 calc R U . H 1
C36 C 0.6628(6) 0.3690(5) 0.0540(3) 0.0522(15) Uani 1 1 d . . . . .
C24 C 0.8176(10) 0.5962(10) 0.3587(5) 0.041(3) Uiso 0.5 1 d . . P I 1
H24A H 0.853382 0.571831 0.332542 0.062 Uiso 0.5 1 calc R U P I 1
H24B H 0.772426 0.624124 0.337069 0.062 Uiso 0.5 1 calc R U P I 1
H24C H 0.877861 0.653436 0.392589 0.062 Uiso 0.5 1 calc R U P I 1
C31 C 0.5611(9) 0.1741(9) 0.2349(4) 0.053(3) Uiso 0.5 1 d D . P J 1
H31A H 0.635011 0.202159 0.228188 0.063 Uiso 0.5 1 calc R U P J 1
C32 C 0.5522(10) 0.2089(10) 0.2902(5) 0.063(3) Uiso 0.5 1 d D . P J 1
H32A H 0.618762 0.257610 0.321815 0.076 Uiso 0.5 1 calc R U P J 1
C34 C 0.3443(11) 0.1009(12) 0.2533(5) 0.083(5) Uiso 0.5 1 d D . P J 1
H34A H 0.270077 0.078863 0.258882 0.100 Uiso 0.5 1 calc R U P J 1
C35 C 0.3574(10) 0.0642(12) 0.1998(6) 0.079(4) Uiso 0.5 1 d D . P J 1
H35A H 0.290207 0.013021 0.169180 0.094 Uiso 0.5 1 calc R U P J 1
C45 C 0.8879(14) 0.3219(15) 0.1527(7) 0.073(3) Uiso 0.5 1 d . U P K 1
H45A H 0.901460 0.366664 0.123137 0.088 Uiso 0.5 1 calc R U P K 1
C46 C 0.8156(12) 0.3449(11) 0.1915(6) 0.058(3) Uiso 0.5 1 d . . P K 1
H46A H 0.855827 0.421946 0.211067 0.087 Uiso 0.5 1 calc R U P K 1
H46B H 0.739367 0.324227 0.166166 0.087 Uiso 0.5 1 calc R U P K 1
H46C H 0.806749 0.302783 0.221374 0.087 Uiso 0.5 1 calc R U P K 1
C47 C 0.8747(18) 0.1161(16) -0.0407(9) 0.097(6) Uiso 0.5 1 d . . P L 1
H47A H 0.952956 0.132968 -0.041422 0.146 Uiso 0.5 1 calc R U P L 1
H47B H 0.837781 0.049034 -0.028099 0.146 Uiso 0.5 1 calc R U P L 1
H47C H 0.829611 0.107445 -0.080381 0.146 Uiso 0.5 1 calc R U P L 1
C54 C 0.4686(16) 0.2441(8) -0.1094(5) 0.079(4) Uiso 0.5 1 d D U P M 1
H54A H 0.389931 0.218632 -0.103791 0.095 Uiso 0.5 1 calc R U P M 1
C55 C 0.4205(14) 0.1753(12) -0.1691(5) 0.078(4) Uiso 0.5 1 d D U P M 1
H55A H 0.402265 0.213763 -0.196878 0.117 Uiso 0.5 1 calc R U P M 1
H55B H 0.476982 0.156672 -0.179374 0.117 Uiso 0.5 1 calc R U P M 1
H55C H 0.350053 0.109199 -0.171101 0.117 Uiso 0.5 1 calc R U P M 1
C57 C 0.356(3) 0.333(3) 0.0351(14) 0.162(7) Uiso 0.5 1 d . U P N 1
H57A H 0.432359 0.399621 0.042684 0.195 Uiso 0.5 1 calc R U P N 1
C58 C 0.3214(19) 0.2833(17) 0.0899(9) 0.110(6) Uiso 0.5 1 d . . P N 1
H58A H 0.389926 0.291215 0.117385 0.164 Uiso 0.5 1 calc R U P N 1
H58B H 0.289494 0.321885 0.110300 0.164 Uiso 0.5 1 calc R U P N 1
H58C H 0.263375 0.206591 0.075312 0.164 Uiso 0.5 1 calc R U P N 1
C24' C 0.7769(13) 0.5514(12) 0.3403(6) 0.058(4) Uiso 0.5 1 d . . P I 2
H24D H 0.806223 0.513262 0.317402 0.087 Uiso 0.5 1 calc R U P I 2
H24E H 0.715022 0.555351 0.313610 0.087 Uiso 0.5 1 calc R U P I 2
H24F H 0.839562 0.624586 0.360601 0.087 Uiso 0.5 1 calc R U P I 2
C31' C 0.4905(17) 0.2023(10) 0.2093(8) 0.106(6) Uiso 0.5 1 d D . P J 2
H31B H 0.524019 0.253129 0.187186 0.127 Uiso 0.5 1 calc R U P J 2
C32' C 0.4711(19) 0.2371(15) 0.2611(8) 0.125(7) Uiso 0.5 1 d D . P J 2
H32B H 0.478223 0.306513 0.270896 0.150 Uiso 0.5 1 calc R U P J 2
C34' C 0.395(2) 0.0601(12) 0.2719(10) 0.159(10) Uiso 0.5 1 d D . P J 2
H34B H 0.352441 0.009421 0.292213 0.191 Uiso 0.5 1 calc R U P J 2
C35' C 0.4060(16) 0.0212(14) 0.2179(8) 0.109(6) Uiso 0.5 1 d D . P J 2
H35B H 0.376246 -0.053599 0.202055 0.131 Uiso 0.5 1 calc R U P J 2
C45' C 0.8864(15) 0.2771(15) 0.1737(8) 0.085(5) Uiso 0.5 1 d . . P K 2
H45B H 0.860136 0.246634 0.207060 0.102 Uiso 0.5 1 calc R U P K 2
C46' C 0.866(2) 0.3699(19) 0.1699(11) 0.118(7) Uiso 0.5 1 d . . P K 2
H46D H 0.910380 0.426138 0.206872 0.177 Uiso 0.5 1 calc R U P K 2
H46E H 0.891382 0.399146 0.136985 0.177 Uiso 0.5 1 calc R U P K 2
H46F H 0.783926 0.345610 0.163450 0.177 Uiso 0.5 1 calc R U P K 2
C47' C 0.8684(15) 0.1480(15) -0.0606(8) 0.080(5) Uiso 0.5 1 d . . P L 2
H47D H 0.944166 0.160313 -0.063663 0.120 Uiso 0.5 1 calc R U P L 2
H47E H 0.815651 0.070312 -0.068086 0.120 Uiso 0.5 1 calc R U P L 2
H47F H 0.837552 0.177302 -0.089826 0.120 Uiso 0.5 1 calc R U P L 2
C54' C 0.4417(12) 0.2391(8) -0.1034(6) 0.075(4) Uiso 0.5 1 d D U P M 2
H54B H 0.390616 0.237506 -0.077837 0.089 Uiso 0.5 1 calc R U P M 2
C55' C 0.3426(14) 0.1595(14) -0.1517(7) 0.109(6) Uiso 0.5 1 d D U P M 2
H55D H 0.311929 0.196199 -0.175579 0.163 Uiso 0.5 1 calc R U P M 2
H55E H 0.366047 0.117855 -0.176376 0.163 Uiso 0.5 1 calc R U P M 2
H55F H 0.282797 0.110786 -0.135623 0.163 Uiso 0.5 1 calc R U P M 2
C57' C 0.3231(12) 0.2779(11) 0.0383(6) 0.051(3) Uiso 0.5 1 d . . P N 2
H57B H 0.395602 0.336196 0.067954 0.062 Uiso 0.5 1 calc R U P N 2
C58' C 0.2259(18) 0.2119(16) 0.0690(9) 0.103(6) Uiso 0.5 1 d . . P N 2
H58D H 0.210537 0.261878 0.092896 0.155 Uiso 0.5 1 calc R U P N 2
H58E H 0.154890 0.158751 0.038421 0.155 Uiso 0.5 1 calc R U P N 2
H58F H 0.252791 0.174616 0.094297 0.155 Uiso 0.5 1 calc R U P N 2
O25 O 0.9190(16) 1.0540(15) 0.1742(8) 0.159(6) Uiso 0.5 1 d . . P . .
H25D H 0.886939 1.090614 0.166263 0.191 Uiso 0.5 1 calc R U P . .
C60 C 0.984(2) 1.056(2) 0.1369(11) 0.120(7) Uiso 0.5 1 d . . P . .
H60A H 1.002913 1.121514 0.120562 0.144 Uiso 0.5 1 calc R U P . .
C61 C 0.932(2) 0.978(2) 0.0977(11) 0.139(8) Uiso 0.5 1 d . . P . .
H61A H 0.979323 0.980698 0.070966 0.208 Uiso 0.5 1 calc R U P . .
H61B H 0.912862 0.914242 0.113625 0.208 Uiso 0.5 1 calc R U P . .
H61C H 0.860613 0.974318 0.076071 0.208 Uiso 0.5 1 calc R U P . .
C59 C 1.082(2) 1.073(2) 0.1782(11) 0.134(8) Uiso 0.5 1 d . . P . .
H59A H 1.114631 1.141216 0.207597 0.201 Uiso 0.5 1 calc R U P . .
H59B H 1.061265 1.013429 0.197849 0.201 Uiso 0.5 1 calc R U P . .
H59C H 1.139494 1.075510 0.157853 0.201 Uiso 0.5 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O8 1.794(3) . ?
Ti1 O6 1.858(3) . ?
Ti1 O1 1.961(3) . ?
Ti1 O7 1.987(3) . ?
Ti1 O9 2.007(3) . ?
Ti1 O4 2.151(3) . ?
Ti1 Ti2 3.1320(12) . ?
Ti1 Ti3 3.3943(11) 2_666 ?
Ti2 O10 1.755(4) . ?
Ti2 O3 1.948(3) 2_666 ?
Ti2 O11 1.960(4) . ?
Ti2 O9 1.987(4) . ?
Ti2 O7 1.997(3) . ?
Ti2 O5 2.078(3) . ?
Ti2 Ti3 3.1050(13) . ?
Ti3 O6 1.770(3) 2_666 ?
Ti3 O12 1.798(3) . ?
Ti3 O7 1.897(3) . ?
Ti3 O2 1.953(3) . ?
Ti3 O11 2.022(3) . ?
Ti4 O18 1.765(4) . ?
Ti4 O20 1.794(5) . ?
Ti4 O19 1.916(4) . ?
Ti4 O13 1.964(4) . ?
Ti4 O21 2.033(4) . ?
Ti4 Ti5 3.1055(15) . ?
Ti5 O22 1.770(4) . ?
Ti5 O15 1.944(4) 2_655 ?
Ti5 O21 1.962(5) . ?
Ti5 O23 1.966(4) . ?
Ti5 O19 1.978(3) . ?
Ti5 O16 2.084(4) . ?
Ti5 Ti6 3.1191(15) . ?
Ti6 O24 1.792(4) . ?
Ti6 O18 1.873(4) 2_655 ?
Ti6 O14 1.941(4) . ?
Ti6 O19 1.979(4) . ?
Ti6 O23 2.027(4) . ?
Ti6 O17 2.143(4) . ?
P1 O2 1.521(3) . ?
P1 O3 1.522(3) . ?
P1 O1 1.524(4) . ?
P1 C1 1.785(5) . ?
P2 O13 1.515(4) . ?
P2 O15 1.521(4) . ?
P2 O14 1.524(4) . ?
P2 C30 1.788(5) . ?
Cl1 C14 1.820(7) . ?
Cl1A C14 1.836(10) . ?
Cl1B C14 1.838(10) . ?
Cl2 C43 1.612(11) . ?
Cl2A C43 1.739(11) . ?
Cl2B C43 1.660(12) . ?
O4 C7 1.251(6) . ?
O5 C7 1.271(6) . ?
O8 C16 1.426(6) . ?
O9 C19 1.476(7) . ?
O10 C22 1.441(7) . ?
O11 C25 1.443(6) . ?
O12 C28 1.392(8) . ?
O16 C36 1.271(7) . ?
O17 C36 1.259(7) . ?
O20 C45' 1.355(18) . ?
O20 C45 1.538(18) . ?
O21 C48 1.445(8) . ?
O22 C51 1.394(10) . ?
O23 C54 1.406(9) . ?
O23 C54' 1.432(9) . ?
O24 C57' 1.391(13) . ?
O24 C57 1.80(3) . ?
C7 C10 1.507(7) . ?
C1 C6 1.377(7) . ?
C1 C2 1.383(7) . ?
C2 C3 1.384(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.346(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(8) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C10 C11 1.377(8) . ?
C10 C9 1.392(8) . ?
C9 C8 1.377(8) . ?
C9 H9A 0.9500 . ?
C8 C13 1.377(9) . ?
C8 H8A 0.9500 . ?
C13 C12 1.382(9) . ?
C13 C14 1.513(8) . ?
C12 C11 1.410(8) . ?
C12 H12A 0.9500 . ?
C11 H11A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.497(8) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.485(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.433(10) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.450(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.501(10) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C24' 1.398(14) . ?
C25 C26 1.487(9) . ?
C25 C24 1.618(13) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.462(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.431(8) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31' 1.355(9) . ?
C30 C35 1.378(9) . ?
C30 C35' 1.386(9) . ?
C30 C31 1.400(8) . ?
C33 C34 1.355(9) . ?
C33 C32' 1.356(9) . ?
C33 C34' 1.390(10) . ?
C33 C32 1.393(9) . ?
C33 H33A 0.9500 . ?
C39 C38 1.358(10) . ?
C39 C40 1.390(9) . ?
C39 C36 1.510(8) . ?
C38 C37 1.391(11) . ?
C38 H38A 0.9500 . ?
C37 C42 1.379(13) . ?
C37 H37A 0.9500 . ?
C42 C41 1.376(12) . ?
C42 C43 1.536(12) . ?
C41 C40 1.379(10) . ?
C41 H41A 0.9500 . ?
C40 H40A 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45' 1.385(19) . ?
C44 C45 1.598(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 C47 1.44(2) . ?
C48 C49 1.474(12) . ?
C48 C47' 1.494(19) . ?
C48 H48A 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.393(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.472(9) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.490(9) . ?
C53 C54' 1.492(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 C57 1.30(3) . ?
C56 C57' 1.504(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.393(9) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C34 C35 1.389(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C45 C46 1.58(2) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C54 C55 1.456(9) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.61(3) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C31' C32' 1.385(10) . ?
C31' H31B 0.9500 . ?
C32' H32B 0.9500 . ?
C34' C35' 1.399(10) . ?
C34' H34B 0.9500 . ?
C35' H35B 0.9500 . ?
C45' C46' 1.49(3) . ?
C45' H45B 1.0000 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C54' C55' 1.452(9) . ?
C54' H54B 1.0000 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C57' C58' 1.60(2) . ?
C57' H57B 1.0000 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
O25 C60 1.35(3) . ?
O25 H25D 0.8400 . ?
C60 C61 1.18(3) . ?
C60 C59 1.40(3) . ?
C60 H60A 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

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
O8 Ti1 O6 97.21(15) . . ?
O8 Ti1 O1 94.40(15) . . ?
O6 Ti1 O1 94.04(14) . . ?
O8 Ti1 O7 163.70(14) . . ?
O6 Ti1 O7 98.67(13) . . ?
O1 Ti1 O7 88.13(13) . . ?
O8 Ti1 O9 100.22(15) . . ?
O6 Ti1 O9 91.65(14) . . ?
O1 Ti1 O9 163.51(14) . . ?
O7 Ti1 O9 75.71(14) . . ?
O8 Ti1 O4 82.96(14) . . ?
O6 Ti1 O4 178.37(15) . . ?
O1 Ti1 O4 87.55(14) . . ?
O7 Ti1 O4 81.06(12) . . ?
O9 Ti1 O4 86.72(14) . . ?
O8 Ti1 Ti2 133.53(12) . . ?
O6 Ti1 Ti2 102.16(10) . . ?
O1 Ti1 Ti2 125.38(10) . . ?
O7 Ti1 Ti2 38.29(9) . . ?
O9 Ti1 Ti2 38.13(10) . . ?
O4 Ti1 Ti2 76.62(9) . . ?
O8 Ti1 Ti3 116.34(11) . 2_666 ?
O6 Ti1 Ti3 20.14(10) . 2_666 ?
O1 Ti1 Ti3 86.30(9) . 2_666 ?
O7 Ti1 Ti3 79.86(9) . 2_666 ?
O9 Ti1 Ti3 93.93(10) . 2_666 ?
O4 Ti1 Ti3 160.12(10) . 2_666 ?
Ti2 Ti1 Ti3 91.66(3) . 2_666 ?
O10 Ti2 O3 92.77(16) . 2_666 ?
O10 Ti2 O11 105.62(18) . . ?
O3 Ti2 O11 91.80(14) 2_666 . ?
O10 Ti2 O9 102.27(18) . . ?
O3 Ti2 O9 94.49(14) 2_666 . ?
O11 Ti2 O9 151.04(14) . . ?
O10 Ti2 O7 173.06(15) . . ?
O3 Ti2 O7 94.05(13) 2_666 . ?
O11 Ti2 O7 75.43(13) . . ?
O9 Ti2 O7 75.94(13) . . ?
O10 Ti2 O5 87.93(15) . . ?
O3 Ti2 O5 178.58(16) 2_666 . ?
O11 Ti2 O5 86.83(15) . . ?
O9 Ti2 O5 86.56(14) . . ?
O7 Ti2 O5 85.27(13) . . ?
O10 Ti2 Ti3 144.17(15) . . ?
O3 Ti2 Ti3 95.61(11) 2_666 . ?
O11 Ti2 Ti3 39.48(10) . . ?
O9 Ti2 Ti3 111.67(10) . . ?
O7 Ti2 Ti3 36.03(9) . . ?
O5 Ti2 Ti3 83.11(11) . . ?
O10 Ti2 Ti1 138.76(15) . . ?
O3 Ti2 Ti1 101.11(10) 2_666 . ?
O11 Ti2 Ti1 112.45(10) . . ?
O9 Ti2 Ti1 38.59(10) . . ?
O7 Ti2 Ti1 38.07(9) . . ?
O5 Ti2 Ti1 79.12(10) . . ?
Ti3 Ti2 Ti1 73.17(3) . . ?
O6 Ti3 O12 111.63(18) 2_666 . ?
O6 Ti3 O7 111.44(14) 2_666 . ?
O12 Ti3 O7 136.48(17) . . ?
O6 Ti3 O2 99.54(15) 2_666 . ?
O12 Ti3 O2 90.25(16) . . ?
O7 Ti3 O2 88.61(13) . . ?
O6 Ti3 O11 100.10(14) 2_666 . ?
O12 Ti3 O11 90.48(17) . . ?
O7 Ti3 O11 76.22(14) . . ?
O2 Ti3 O11 158.54(14) . . ?
O6 Ti3 Ti2 111.95(11) 2_666 . ?
O12 Ti3 Ti2 116.29(15) . . ?
O7 Ti3 Ti2 38.25(9) . . ?
O2 Ti3 Ti2 124.64(10) . . ?
O11 Ti3 Ti2 38.05(10) . . ?
O6 Ti3 Ti1 21.19(10) 2_666 2_666 ?
O12 Ti3 Ti1 132.69(15) . 2_666 ?
O7 Ti3 Ti1 90.69(9) . 2_666 ?
O2 Ti3 Ti1 95.33(10) . 2_666 ?
O11 Ti3 Ti1 99.88(10) . 2_666 ?
Ti2 Ti3 Ti1 98.58(3) . 2_666 ?
O18 Ti4 O20 108.5(2) . . ?
O18 Ti4 O19 110.77(17) . . ?
O20 Ti4 O19 140.2(2) . . ?
O18 Ti4 O13 99.84(18) . . ?
O20 Ti4 O13 91.1(2) . . ?
O19 Ti4 O13 88.48(16) . . ?
O18 Ti4 O21 100.53(17) . . ?
O20 Ti4 O21 91.0(2) . . ?
O19 Ti4 O21 75.87(16) . . ?
O13 Ti4 O21 157.70(17) . . ?
O18 Ti4 Ti5 112.21(13) . . ?
O20 Ti4 Ti5 118.3(2) . . ?
O19 Ti4 Ti5 37.82(11) . . ?
O13 Ti4 Ti5 123.76(12) . . ?
O21 Ti4 Ti5 38.17(13) . . ?
O22 Ti5 O15 92.3(2) . 2_655 ?
O22 Ti5 O21 103.4(2) . . ?
O15 Ti5 O21 92.52(19) 2_655 . ?
O22 Ti5 O23 103.0(2) . . ?
O15 Ti5 O23 93.99(19) 2_655 . ?
O21 Ti5 O23 152.50(16) . . ?
O22 Ti5 O19 174.7(2) . . ?
O15 Ti5 O19 92.98(16) 2_655 . ?
O21 Ti5 O19 76.11(16) . . ?
O23 Ti5 O19 76.88(15) . . ?
O22 Ti5 O16 88.99(19) . . ?
O15 Ti5 O16 178.67(17) 2_655 . ?
O21 Ti5 O16 87.32(18) . . ?
O23 Ti5 O16 85.56(17) . . ?
O19 Ti5 O16 85.70(15) . . ?
O22 Ti5 Ti4 142.5(2) . . ?
O15 Ti5 Ti4 95.81(13) 2_655 . ?
O21 Ti5 Ti4 39.80(12) . . ?
O23 Ti5 Ti4 112.86(11) . . ?
O19 Ti5 Ti4 36.43(11) . . ?
O16 Ti5 Ti4 83.23(12) . . ?
O22 Ti5 Ti6 140.89(19) . . ?
O15 Ti5 Ti6 99.08(14) 2_655 . ?
O21 Ti5 Ti6 113.19(12) . . ?
O23 Ti5 Ti6 39.35(10) . . ?
O19 Ti5 Ti6 38.01(11) . . ?
O16 Ti5 Ti6 79.78(12) . . ?
Ti4 Ti5 Ti6 73.52(3) . . ?
O24 Ti6 O18 98.03(19) . 2_655 ?
O24 Ti6 O14 95.35(18) . . ?
O18 Ti6 O14 94.14(17) 2_655 . ?
O24 Ti6 O19 163.26(19) . . ?
O18 Ti6 O19 98.12(16) 2_655 . ?
O14 Ti6 O19 87.86(15) . . ?
O24 Ti6 O23 99.50(18) . . ?
O18 Ti6 O23 92.23(16) 2_655 . ?
O14 Ti6 O23 162.85(17) . . ?
O19 Ti6 O23 75.47(15) . . ?
O24 Ti6 O17 82.65(19) . . ?
O18 Ti6 O17 176.88(17) 2_655 . ?
O14 Ti6 O17 88.82(16) . . ?
O19 Ti6 O17 80.99(16) . . ?
O23 Ti6 O17 84.65(16) . . ?
O24 Ti6 Ti5 133.28(15) . . ?
O18 Ti6 Ti5 101.05(12) 2_655 . ?
O14 Ti6 Ti5 124.98(12) . . ?
O19 Ti6 Ti5 37.98(10) . . ?
O23 Ti6 Ti5 37.95(12) . . ?
O17 Ti6 Ti5 76.39(12) . . ?
O2 P1 O3 111.29(19) . . ?
O2 P1 O1 111.78(19) . . ?
O3 P1 O1 112.82(19) . . ?
O2 P1 C1 106.5(2) . . ?
O3 P1 C1 107.1(2) . . ?
O1 P1 C1 106.9(2) . . ?
O13 P2 O15 111.5(2) . . ?
O13 P2 O14 111.7(2) . . ?
O15 P2 O14 112.6(3) . . ?
O13 P2 C30 107.5(3) . . ?
O15 P2 C30 107.1(3) . . ?
O14 P2 C30 106.0(2) . . ?
P1 O1 Ti1 137.42(19) . . ?
P1 O2 Ti3 135.8(2) . . ?
P1 O3 Ti2 147.0(2) . 2_666 ?
C7 O4 Ti1 129.1(3) . . ?
C7 O5 Ti2 128.8(3) . . ?
Ti3 O6 Ti1 138.67(19) 2_666 . ?
Ti3 O7 Ti1 146.25(17) . . ?
Ti3 O7 Ti2 105.72(14) . . ?
Ti1 O7 Ti2 103.64(15) . . ?
C16 O8 Ti1 141.2(3) . . ?
C19 O9 Ti2 134.7(4) . . ?
C19 O9 Ti1 121.8(4) . . ?
Ti2 O9 Ti1 103.27(15) . . ?
C22 O10 Ti2 170.9(5) . . ?
C25 O11 Ti2 134.7(4) . . ?
C25 O11 Ti3 122.8(4) . . ?
Ti2 O11 Ti3 102.48(14) . . ?
C28 O12 Ti3 146.3(5) . . ?
P2 O13 Ti4 133.8(2) . . ?
P2 O14 Ti6 138.3(2) . . ?
P2 O15 Ti5 149.3(3) . 2_655 ?
C36 O16 Ti5 128.0(4) . . ?
C36 O17 Ti6 130.0(4) . . ?
Ti4 O18 Ti6 139.8(2) . 2_655 ?
Ti4 O19 Ti5 105.75(18) . . ?
Ti4 O19 Ti6 145.97(19) . . ?
Ti5 O19 Ti6 104.01(16) . . ?
C45' O20 Ti4 150.2(9) . . ?
C45 O20 Ti4 131.2(8) . . ?
C48 O21 Ti5 133.2(5) . . ?
C48 O21 Ti4 124.7(5) . . ?
Ti5 O21 Ti4 102.03(18) . . ?
C51 O22 Ti5 177.3(7) . . ?
C54 O23 Ti5 121.1(9) . . ?
C54' O23 Ti5 137.0(8) . . ?
C54 O23 Ti6 136.0(9) . . ?
C54' O23 Ti6 120.0(8) . . ?
Ti5 O23 Ti6 102.70(16) . . ?
C57' O24 Ti6 144.0(6) . . ?
Ti6 O24 C57 136.6(11) . . ?
O4 C7 O5 126.0(4) . . ?
O4 C7 C10 118.1(4) . . ?
O5 C7 C10 115.9(5) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 P1 120.4(4) . . ?
C2 C1 P1 120.8(4) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 C7 120.2(5) . . ?
C9 C10 C7 120.1(5) . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C9 C8 C13 119.8(6) . . ?
C9 C8 H8A 120.1 . . ?
C13 C8 H8A 120.1 . . ?
C8 C13 C12 120.5(5) . . ?
C8 C13 C14 120.3(6) . . ?
C12 C13 C14 119.2(6) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C14 Cl1 109.3(4) . . ?
C13 C14 Cl1B 109.3(7) . . ?
C13 C14 Cl1A 108.8(7) . . ?
C13 C14 H14A 109.8 . . ?
Cl1 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
Cl1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 C17 109.3(4) . . ?
O8 C16 C15 108.8(5) . . ?
C17 C16 C15 113.3(5) . . ?
O8 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 O9 112.5(5) . . ?
C20 C19 C18 121.7(7) . . ?
O9 C19 C18 108.6(6) . . ?
C20 C19 H19A 104.0 . . ?
O9 C19 H19A 104.0 . . ?
C18 C19 H19A 104.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 C21 110.6(6) . . ?
O10 C22 C23 108.0(6) . . ?
C21 C22 C23 115.5(7) . . ?
O10 C22 H22A 107.5 . . ?
C21 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24' C25 O11 116.8(7) . . ?
C24' C25 C26 121.2(8) . . ?
O11 C25 C26 110.6(5) . . ?
O11 C25 C24 104.3(6) . . ?
C26 C25 C24 113.8(7) . . ?
O11 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C29 116.5(8) . . ?
O12 C28 C27 111.1(7) . . ?
C29 C28 C27 126.2(10) . . ?
O12 C28 H28A 98.3 . . ?
C29 C28 H28A 98.3 . . ?
C27 C28 H28A 98.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31' C30 C35' 119.9(13) . . ?
C35 C30 C31 117.4(9) . . ?
C31' C30 P2 120.7(9) . . ?
C35 C30 P2 121.4(7) . . ?
C35' C30 P2 118.4(9) . . ?
C31 C30 P2 121.1(6) . . ?
C32' C33 C34' 116.7(14) . . ?
C34 C33 C32 123.4(10) . . ?
C34 C33 H33A 118.3 . . ?
C32 C33 H33A 118.3 . . ?
C38 C39 C40 119.5(7) . . ?
C38 C39 C36 120.8(6) . . ?
C40 C39 C36 119.7(6) . . ?
C39 C38 C37 119.4(8) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C42 C37 C38 121.7(9) . . ?
C42 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C41 C42 C37 118.3(8) . . ?
C41 C42 C43 123.4(9) . . ?
C37 C42 C43 117.6(9) . . ?
C42 C41 C40 120.2(8) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C41 C40 C39 120.8(8) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C42 C43 Cl2 113.4(8) . . ?
C42 C43 Cl2B 104.0(11) . . ?
C42 C43 Cl2A 111.6(8) . . ?
C42 C43 H43A 108.9 . . ?
Cl2 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
Cl2 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C48 O21 112.5(10) . . ?
C47 C48 C49 125.1(11) . . ?
O21 C48 C49 112.0(8) . . ?
O21 C48 C47' 108.3(9) . . ?
C49 C48 C47' 106.5(10) . . ?
C47 C48 H48A 100.8 . . ?
O21 C48 H48A 100.8 . . ?
C49 C48 H48A 100.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 C50 113.2(11) . . ?
O22 C51 C52 110.7(10) . . ?
C50 C51 C52 123.9(14) . . ?
O22 C51 H51A 101.7 . . ?
C50 C51 H51A 101.7 . . ?
C52 C51 H51A 101.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O17 C36 O16 125.5(6) . . ?
O17 C36 C39 117.7(5) . . ?
O16 C36 C39 116.8(6) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 C30 121.4(10) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C33 C32 C31 117.4(10) . . ?
C33 C32 H32A 121.3 . . ?
C31 C32 H32A 121.3 . . ?
C33 C34 C35 117.3(13) . . ?
C33 C34 H34A 121.4 . . ?
C35 C34 H34A 121.4 . . ?
C30 C35 C34 123.0(13) . . ?
C30 C35 H35A 118.5 . . ?
C34 C35 H35A 118.5 . . ?
O20 C45 C46 109.3(12) . . ?
O20 C45 C44 98.6(11) . . ?
C46 C45 C44 115.4(12) . . ?
O20 C45 H45A 111.0 . . ?
C46 C45 H45A 111.0 . . ?
C44 C45 H45A 111.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O23 C54 C55 118.6(9) . . ?
O23 C54 C53 113.4(7) . . ?
C55 C54 C53 127.8(10) . . ?
O23 C54 H54A 91.6 . . ?
C55 C54 H54A 91.6 . . ?
C53 C54 H54A 91.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C57 C58 110(3) . . ?
C56 C57 O24 98(2) . . ?
C58 C57 O24 85.4(18) . . ?
C56 C57 H57A 118.9 . . ?
C58 C57 H57A 118.9 . . ?
O24 C57 H57A 118.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C24' H24D 109.5 . . ?
C25 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C25 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C30 C31' C32' 122.5(17) . . ?
C30 C31' H31B 118.8 . . ?
C32' C31' H31B 118.8 . . ?
C33 C32' C31' 118.2(17) . . ?
C33 C32' H32B 120.9 . . ?
C31' C32' H32B 120.9 . . ?
C33 C34' C35' 123.1(19) . . ?
C33 C34' H34B 118.4 . . ?
C35' C34' H34B 118.4 . . ?
C30 C35' C34' 115.8(18) . . ?
C30 C35' H35B 122.1 . . ?
C34' C35' H35B 122.1 . . ?
O20 C45' C44 120.4(14) . . ?
O20 C45' C46' 108.1(17) . . ?
C44 C45' C46' 98.8(16) . . ?
O20 C45' H45B 109.6 . . ?
C44 C45' H45B 109.6 . . ?
C46' C45' H45B 109.6 . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C48 C47' H47D 109.5 . . ?
C48 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C48 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
O23 C54' C55' 119.3(11) . . ?
O23 C54' C53 111.8(7) . . ?
C55' C54' C53 128.8(11) . . ?
O23 C54' H54B 91.0 . . ?
C55' C54' H54B 91.0 . . ?
C53 C54' H54B 91.0 . . ?
C54' C55' H55D 109.5 . . ?
C54' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C54' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
O24 C57' C56 109.8(10) . . ?
O24 C57' C58' 107.5(11) . . ?
C56 C57' C58' 103.0(12) . . ?
O24 C57' H57B 112.0 . . ?
C56 C57' H57B 112.0 . . ?
C58' C57' H57B 112.0 . . ?
C57' C58' H58D 109.5 . . ?
C57' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C60 O25 H25D 109.5 . . ?
C61 C60 O25 110(2) . . ?
C61 C60 C59 120(3) . . ?
O25 C60 C59 98(2) . . ?
C61 C60 H60A 109.3 . . ?
O25 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.095



