#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705094
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Bedwell, Elizabeth V.'
'Pryce, Jake A.'
'Redshaw, Carl'
_publ_section_title
;
 INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and
 their use in the ring opening polymerization of cyclic esters.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11978
_journal_page_last               11996
_journal_paper_doi               10.1039/d0dt02130j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C72 H87 Cl3 N3 O6 Ti2, C70 H88 Cl3 N2 O7 Ti2, 4.5(C2 H3 N)'
_chemical_formula_sum            'C151 H188.5 Cl6 N9.5 O13 Ti4'
_chemical_formula_weight         2748.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.399(2)
_cell_angle_beta                 96.177(2)
_cell_angle_gamma                91.761(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7071(4)
_cell_length_b                   24.5925(4)
_cell_length_c                   25.2999(7)
_cell_measurement_reflns_used    15642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.48
_cell_measurement_theta_min      2.90
_cell_volume                     7599.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            102365
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017) 
Numerical absorption correction based on gaussian integration over 
 a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2910
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1964
_refine_ls_number_reflns         27528
_refine_ls_number_restraints     1438
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.1257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2032P)²+15.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3231
_refine_ls_wR_factor_ref         0.3796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14620
_reflns_number_total             27528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_original_cell_volume        7599.8(3)
_cod_original_formula_sum        'C151 H188.50 Cl6 N9.50 O13 Ti4'
_cod_database_code               7705094
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24636(11) 1.02996(6) 0.76552(6) 0.0565(4) Uani 1 1 d . . . . .
Ti2 Ti 0.28843(11) 0.75018(5) 0.73232(6) 0.0500(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2751(3) 1.10981(12) 0.83814(12) 0.1045(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1318(2) 0.99186(12) 0.81437(11) 0.0924(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3004(3) 0.68700(9) 0.64647(10) 0.0981(9) Uani 1 1 d . . . . .
O1 O 0.3654(4) 1.0033(2) 0.7896(2) 0.0612(14) Uani 1 1 d . . . . .
O2 O 0.3279(4) 1.07854(19) 0.72496(19) 0.0509(12) Uani 1 1 d . . . . .
H2 H 0.314347 1.117035 0.728857 0.061 Uiso 1 1 calc R U . . .
O3 O 0.2184(4) 0.97775(19) 0.7012(2) 0.0563(13) Uani 1 1 d . . . . .
O4 O 0.1124(5) 1.0736(3) 0.7392(3) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.1623(4) 0.77474(19) 0.7142(2) 0.0582(13) Uani 1 1 d . . . . .
O6 O 0.2392(4) 0.68830(18) 0.7584(2) 0.0517(12) Uani 1 1 d . . . . .
O7 O 0.3143(4) 0.79614(19) 0.8012(2) 0.0573(13) Uani 1 1 d . . . . .
C1 C 0.4623(6) 0.9888(3) 0.8061(3) 0.0510(17) Uani 1 1 d . . . . .
C2 C 0.4706(6) 0.9431(3) 0.8295(3) 0.0519(18) Uani 1 1 d . . . . .
C3 C 0.5695(7) 0.9281(4) 0.8446(5) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.576285 0.895654 0.858478 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6614(8) 0.9588(5) 0.8405(7) 0.119(5) Uani 1 1 d . . . . .
C5 C 0.6490(7) 1.0043(4) 0.8181(5) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.710531 1.025571 0.814752 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5523(6) 1.0201(3) 0.8005(3) 0.0535(18) Uani 1 1 d . . . . .
C7 C 0.7704(13) 0.9552(7) 0.8754(10) 0.124(6) Uani 0.683(15) 1 d D U P A 1
C8 C 0.7755(14) 0.8991(10) 0.8887(12) 0.146(7) Uani 0.683(15) 1 d D U P A 1
H8A H 0.757285 0.869096 0.854886 0.219 Uiso 0.683(15) 1 calc R U P A 1
H8B H 0.847437 0.894926 0.904910 0.219 Uiso 0.683(15) 1 calc R U P A 1
H8C H 0.725158 0.896515 0.914804 0.219 Uiso 0.683(15) 1 calc R U P A 1
C9 C 0.8589(12) 0.9606(9) 0.8391(12) 0.134(6) Uani 0.683(15) 1 d D U P A 1
H9A H 0.856780 0.997038 0.830070 0.201 Uiso 0.683(15) 1 calc R U P A 1
H9B H 0.928084 0.957760 0.859194 0.201 Uiso 0.683(15) 1 calc R U P A 1
H9C H 0.847800 0.930313 0.805210 0.201 Uiso 0.683(15) 1 calc R U P A 1
C10 C 0.7988(17) 1.0012(11) 0.9280(10) 0.166(8) Uani 0.683(15) 1 d D U P A 1
H10A H 0.795666 1.038002 0.919771 0.249 Uiso 0.683(15) 1 calc R U P A 1
H10B H 0.748387 0.998389 0.954095 0.249 Uiso 0.683(15) 1 calc R U P A 1
H10C H 0.870666 0.996800 0.944201 0.249 Uiso 0.683(15) 1 calc R U P A 1
C7X C 0.766(2) 0.9217(13) 0.8320(17) 0.121(7) Uani 0.317(15) 1 d D U P A 2
C8X C 0.754(3) 0.8599(15) 0.829(2) 0.134(10) Uani 0.317(15) 1 d D U P A 2
H8D H 0.720849 0.839706 0.792162 0.201 Uiso 0.317(15) 1 calc R U P A 2
H8E H 0.824415 0.845646 0.835663 0.201 Uiso 0.317(15) 1 calc R U P A 2
H8F H 0.710075 0.853921 0.856534 0.201 Uiso 0.317(15) 1 calc R U P A 2
C9X C 0.840(2) 0.9276(18) 0.789(2) 0.129(9) Uani 0.317(15) 1 d D U P A 2
H9D H 0.807318 0.906332 0.752423 0.193 Uiso 0.317(15) 1 calc R U P A 2
H9E H 0.849910 0.967346 0.789341 0.193 Uiso 0.317(15) 1 calc R U P A 2
H9F H 0.908312 0.912807 0.797623 0.193 Uiso 0.317(15) 1 calc R U P A 2
C10X C 0.817(4) 0.955(2) 0.8875(19) 0.150(10) Uani 0.317(15) 1 d D U P A 2
H10D H 0.823880 0.994560 0.888197 0.225 Uiso 0.317(15) 1 calc R U P A 2
H10E H 0.773595 0.949446 0.915730 0.225 Uiso 0.317(15) 1 calc R U P A 2
H10F H 0.887935 0.941171 0.894860 0.225 Uiso 0.317(15) 1 calc R U P A 2
C11 C 0.5409(6) 1.0698(3) 0.7758(3) 0.0542(18) Uani 1 1 d . . . . .
H11A H 0.609611 1.091865 0.782335 0.065 Uiso 1 1 calc R U . . .
H11B H 0.488110 1.094484 0.793938 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4034(6) 1.0531(3) 0.6916(3) 0.0476(16) Uani 1 1 d . . . . .
C13 C 0.5057(6) 1.0506(3) 0.7148(3) 0.0472(16) Uani 1 1 d . . . . .
C14 C 0.5810(6) 1.0282(3) 0.6805(3) 0.0531(18) Uani 1 1 d . . . . .
H14 H 0.652207 1.027399 0.696047 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5543(6) 1.0067(3) 0.6238(3) 0.0553(19) Uani 1 1 d . . . . .
C16 C 0.4488(7) 1.0070(3) 0.6033(3) 0.0563(19) Uani 1 1 d . . . . .
H16 H 0.428726 0.991522 0.565076 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3700(6) 1.0288(3) 0.6359(3) 0.0498(17) Uani 1 1 d . . . . .
C18 C 0.6388(7) 0.9865(4) 0.5854(4) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.7448(8) 0.9789(5) 0.6174(5) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.796008 0.965285 0.591522 0.136 Uiso 1 1 calc R U . . .
H19B H 0.733946 0.951510 0.638880 0.136 Uiso 1 1 calc R U . . .
H19C H 0.771985 1.015037 0.642199 0.136 Uiso 1 1 calc R U . . .
C20 C 0.6569(9) 1.0318(4) 0.5559(4) 0.087(3) Uani 1 1 d . . . . .
H20A H 0.679508 1.067391 0.582987 0.130 Uiso 1 1 calc R U . . .
H20B H 0.590817 1.036417 0.534052 0.130 Uiso 1 1 calc R U . . .
H20C H 0.711992 1.021081 0.531685 0.130 Uiso 1 1 calc R U . . .
C21 C 0.6007(8) 0.9319(4) 0.5426(4) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.654606 0.921051 0.517681 0.134 Uiso 1 1 calc R U . . .
H21B H 0.534338 0.937566 0.521597 0.134 Uiso 1 1 calc R U . . .
H21C H 0.588620 0.902142 0.561202 0.134 Uiso 1 1 calc R U . . .
C22 C 0.2551(6) 1.0303(3) 0.6127(3) 0.0528(18) Uani 1 1 d . . . . .
H22A H 0.253466 1.038850 0.576379 0.063 Uiso 1 1 calc R U . . .
H22B H 0.222398 1.061365 0.637221 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1734(6) 0.9520(3) 0.6498(3) 0.0498(17) Uani 1 1 d . . . . .
C24 C 0.1873(6) 0.9754(3) 0.6058(3) 0.0546(18) Uani 1 1 d . . . . .
C25 C 0.1369(6) 0.9487(3) 0.5536(3) 0.0595(19) Uani 1 1 d . . . . .
H25 H 0.145472 0.964615 0.523629 0.071 Uiso 1 1 calc R U . . .
C26 C 0.0736(7) 0.8985(3) 0.5446(4) 0.064(2) Uani 1 1 d . . . . .
C27 C 0.0645(7) 0.8762(3) 0.5895(4) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.023792 0.841738 0.583644 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1112(6) 0.9015(3) 0.6421(3) 0.0564(19) Uani 1 1 d . . . . .
C29 C 0.0164(7) 0.8711(4) 0.4868(4) 0.079(3) Uani 1 1 d . . . . .
C30 C 0.0274(10) 0.9054(6) 0.4452(4) 0.114(4) Uani 1 1 d . . . . .
H30A H 0.000545 0.942641 0.458706 0.171 Uiso 1 1 calc R U . . .
H30B H -0.013444 0.886169 0.410097 0.171 Uiso 1 1 calc R U . . .
H30C H 0.102317 0.909576 0.440073 0.171 Uiso 1 1 calc R U . . .
C31 C -0.1014(9) 0.8600(6) 0.4910(5) 0.109(4) Uani 1 1 d . . . . .
H31A H -0.108532 0.844462 0.522592 0.163 Uiso 1 1 calc R U . . .
H31B H -0.133839 0.833085 0.457295 0.163 Uiso 1 1 calc R U . . .
H31C H -0.137157 0.895337 0.495650 0.163 Uiso 1 1 calc R U . . .
C32 C 0.0636(11) 0.8114(6) 0.4666(6) 0.133(5) Uani 1 1 d . . . . .
H32A H 0.139142 0.816521 0.463193 0.200 Uiso 1 1 calc R U . . .
H32B H 0.025860 0.791510 0.430878 0.200 Uiso 1 1 calc R U . . .
H32C H 0.054978 0.789378 0.493436 0.200 Uiso 1 1 calc R U . . .
C33 C 0.1009(7) 0.8791(3) 0.6927(4) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.172032 0.868762 0.705566 0.080 Uiso 1 1 calc R U . . .
H33B H 0.080872 0.910522 0.722049 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0586(7) 0.7802(3) 0.7008(3) 0.0569(19) Uani 1 1 d . . . . .
C35 C 0.0246(7) 0.8299(3) 0.6877(4) 0.065(2) Uani 1 1 d . . . . .
C36 C -0.0823(8) 0.8334(5) 0.6743(6) 0.110(4) Uani 1 1 d . . . . .
H36 H -0.105634 0.866397 0.664803 0.132 Uiso 1 1 calc R U . . .
C37 C -0.1575(8) 0.7916(6) 0.6740(7) 0.136(6) Uani 1 1 d D . . . .
C38 C -0.1213(7) 0.7442(5) 0.6891(6) 0.102(4) Uani 1 1 d . . . . .
H38 H -0.171909 0.715465 0.690471 0.123 Uiso 1 1 calc R U . . .
C39 C -0.0152(7) 0.7370(3) 0.7021(4) 0.064(2) Uani 1 1 d . . . . .
C40 C -0.2745(12) 0.8030(9) 0.6700(8) 0.128(6) Uani 0.714(17) 1 d D U P B 1
C41 C -0.2962(13) 0.8194(9) 0.6143(10) 0.124(6) Uani 0.714(17) 1 d D U P B 1
H41A H -0.250569 0.852603 0.615141 0.185 Uiso 0.714(17) 1 calc R U P B 1
H41B H -0.280869 0.788037 0.584234 0.185 Uiso 0.714(17) 1 calc R U P B 1
H41C H -0.370685 0.827980 0.608374 0.185 Uiso 0.714(17) 1 calc R U P B 1
C42 C -0.3430(13) 0.7543(10) 0.6669(10) 0.141(6) Uani 0.714(17) 1 d D U P B 1
H42A H -0.417020 0.764331 0.664388 0.212 Uiso 0.714(17) 1 calc R U P B 1
H42B H -0.332361 0.724630 0.634303 0.212 Uiso 0.714(17) 1 calc R U P B 1
H42C H -0.326053 0.740653 0.699912 0.212 Uiso 0.714(17) 1 calc R U P B 1
C43 C -0.3031(19) 0.8544(11) 0.7157(12) 0.183(9) Uani 0.714(17) 1 d D U P B 1
H43A H -0.255813 0.887176 0.717199 0.275 Uiso 0.714(17) 1 calc R U P B 1
H43B H -0.376747 0.863123 0.707072 0.275 Uiso 0.714(17) 1 calc R U P B 1
H43C H -0.294630 0.845161 0.751337 0.275 Uiso 0.714(17) 1 calc R U P B 1
C40X C -0.266(2) 0.7789(17) 0.6337(14) 0.126(8) Uani 0.286(17) 1 d D U P B 2
C41X C -0.270(4) 0.794(2) 0.5763(19) 0.137(10) Uani 0.286(17) 1 d D U P B 2
H41D H -0.231844 0.830071 0.580948 0.205 Uiso 0.286(17) 1 calc R U P B 2
H41E H -0.235954 0.764478 0.550789 0.205 Uiso 0.286(17) 1 calc R U P B 2
H41F H -0.343683 0.795212 0.561572 0.205 Uiso 0.286(17) 1 calc R U P B 2
C42X C -0.324(3) 0.7241(18) 0.623(2) 0.146(11) Uani 0.286(17) 1 d D U P B 2
H42D H -0.282651 0.694992 0.601650 0.219 Uiso 0.286(17) 1 calc R U P B 2
H42E H -0.334400 0.715505 0.657671 0.219 Uiso 0.286(17) 1 calc R U P B 2
H42F H -0.392530 0.725095 0.601659 0.219 Uiso 0.286(17) 1 calc R U P B 2
C43X C -0.339(4) 0.821(2) 0.667(2) 0.141(9) Uani 0.286(17) 1 d D U P B 2
H43D H -0.305669 0.859182 0.676397 0.212 Uiso 0.286(17) 1 calc R U P B 2
H43E H -0.407748 0.819912 0.645235 0.212 Uiso 0.286(17) 1 calc R U P B 2
H43F H -0.349619 0.810321 0.701247 0.212 Uiso 0.286(17) 1 calc R U P B 2
C44 C 0.0197(6) 0.6848(3) 0.7192(3) 0.0568(19) Uani 1 1 d . . . . .
H44A H -0.041119 0.656624 0.710841 0.068 Uiso 1 1 calc R U . . .
H44B H 0.076113 0.668404 0.697145 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1690(6) 0.6989(3) 0.7964(3) 0.0543(19) Uani 1 1 d . . . . .
C46 C 0.0603(6) 0.6961(3) 0.7790(4) 0.0574(19) Uani 1 1 d . . . . .
C47 C -0.0074(7) 0.7036(3) 0.8188(4) 0.068(2) Uani 1 1 d . . . . .
H47 H -0.081649 0.699977 0.807675 0.081 Uiso 1 1 calc R U . . .
C48 C 0.0295(9) 0.7166(3) 0.8766(4) 0.074(3) Uani 1 1 d . . . . .
C49 C 0.1357(8) 0.7199(3) 0.8906(4) 0.068(2) Uani 1 1 d . . . . .
H49 H 0.161452 0.727653 0.928507 0.081 Uiso 1 1 calc R U . . .
C50 C 0.2092(7) 0.7128(3) 0.8532(3) 0.060(2) Uani 1 1 d . . . . .
C51 C -0.0495(15) 0.7187(7) 0.9181(8) 0.088(7) Uani 0.63(2) 1 d D . P C 1
C52 C -0.1174(17) 0.7690(9) 0.9169(9) 0.113(8) Uani 0.63(2) 1 d D . P C 1
H52A H -0.169177 0.771422 0.943384 0.169 Uiso 0.63(2) 1 calc R U P C 1
H52B H -0.071656 0.803714 0.926757 0.169 Uiso 0.63(2) 1 calc R U P C 1
H52C H -0.154851 0.764122 0.879969 0.169 Uiso 0.63(2) 1 calc R U P C 1
C53 C 0.0077(17) 0.7290(11) 0.9766(7) 0.124(8) Uani 0.63(2) 1 d D . P C 1
H53A H -0.044709 0.730231 1.002565 0.186 Uiso 0.63(2) 1 calc R U P C 1
H53B H 0.054665 0.698531 0.978563 0.186 Uiso 0.63(2) 1 calc R U P C 1
H53C H 0.049724 0.764944 0.986168 0.186 Uiso 0.63(2) 1 calc R U P C 1
C54 C -0.1182(19) 0.6633(8) 0.9063(9) 0.130(9) Uani 0.63(2) 1 d D . P C 1
H54A H -0.167868 0.666280 0.933788 0.195 Uiso 0.63(2) 1 calc R U P C 1
H54B H -0.157934 0.656034 0.869577 0.195 Uiso 0.63(2) 1 calc R U P C 1
H54C H -0.072383 0.632245 0.907951 0.195 Uiso 0.63(2) 1 calc R U P C 1
C51X C -0.043(3) 0.7306(12) 0.9229(14) 0.101(14) Uani 0.37(2) 1 d D . P C 2
C52X C -0.023(3) 0.7898(10) 0.9621(14) 0.108(12) Uani 0.37(2) 1 d D . P C 2
H52D H -0.038635 0.818069 0.941522 0.161 Uiso 0.37(2) 1 calc R U P C 2
H52E H -0.069927 0.793746 0.991181 0.161 Uiso 0.37(2) 1 calc R U P C 2
H52F H 0.050744 0.795131 0.978594 0.161 Uiso 0.37(2) 1 calc R U P C 2
C53X C -0.019(3) 0.6870(12) 0.9560(15) 0.110(12) Uani 0.37(2) 1 d D . P C 2
H53D H -0.031026 0.649094 0.931605 0.165 Uiso 0.37(2) 1 calc R U P C 2
H53E H 0.055329 0.692787 0.972550 0.165 Uiso 0.37(2) 1 calc R U P C 2
H53F H -0.065342 0.691401 0.985137 0.165 Uiso 0.37(2) 1 calc R U P C 2
C54X C -0.160(2) 0.7196(15) 0.8981(12) 0.109(11) Uani 0.37(2) 1 d D . P C 2
H54D H -0.178652 0.746758 0.876608 0.163 Uiso 0.37(2) 1 calc R U P C 2
H54E H -0.171181 0.681372 0.874243 0.163 Uiso 0.37(2) 1 calc R U P C 2
H54F H -0.205336 0.723714 0.927796 0.163 Uiso 0.37(2) 1 calc R U P C 2
C55 C 0.3265(7) 0.7198(3) 0.8701(3) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.364000 0.701817 0.838485 0.077 Uiso 1 1 calc R U . . .
H55B H 0.344920 0.700952 0.899890 0.077 Uiso 1 1 calc R U . . .
C56 C 0.3537(6) 0.8167(3) 0.8543(3) 0.0521(18) Uani 1 1 d . . . . .
C57 C 0.3618(7) 0.7814(3) 0.8898(3) 0.059(2) Uani 1 1 d . . . . .
C58 C 0.3995(10) 0.8043(4) 0.9439(4) 0.100(4) Uani 1 1 d . . . . .
H58 H 0.405126 0.780344 0.968211 0.120 Uiso 1 1 calc R U . . .
C59 C 0.4298(14) 0.8610(5) 0.9645(4) 0.130(6) Uani 1 1 d . . . . .
C60 C 0.4185(9) 0.8941(4) 0.9281(4) 0.088(3) Uani 1 1 d . . . . .
H60 H 0.437084 0.933179 0.941681 0.105 Uiso 1 1 calc R U . . .
C61 C 0.3823(7) 0.8745(3) 0.8734(3) 0.0579(19) Uani 1 1 d . . . . .
C62 C 0.512(2) 0.8752(6) 1.0176(7) 0.135(7) Uani 0.631(14) 1 d D U P D 1
C63 C 0.545(2) 0.9351(7) 1.0371(7) 0.132(7) Uani 0.631(14) 1 d D U P D 1
H63A H 0.482557 0.957342 1.034580 0.198 Uiso 0.631(14) 1 calc R U P D 1
H63B H 0.577085 0.943368 1.075373 0.198 Uiso 0.631(14) 1 calc R U P D 1
H63C H 0.596418 0.944830 1.014260 0.198 Uiso 0.631(14) 1 calc R U P D 1
C64 C 0.444(3) 0.8610(10) 1.0594(9) 0.167(8) Uani 0.631(14) 1 d D U P D 1
H64A H 0.420180 0.821070 1.047842 0.250 Uiso 0.631(14) 1 calc R U P D 1
H64B H 0.485244 0.869160 1.095712 0.250 Uiso 0.631(14) 1 calc R U P D 1
H64C H 0.381554 0.883842 1.061350 0.250 Uiso 0.631(14) 1 calc R U P D 1
C65 C 0.603(2) 0.8399(10) 1.0205(9) 0.180(9) Uani 0.631(14) 1 d D U P D 1
H65A H 0.578662 0.800132 1.007226 0.270 Uiso 0.631(14) 1 calc R U P D 1
H65B H 0.655343 0.848700 0.997555 0.270 Uiso 0.631(14) 1 calc R U P D 1
H65C H 0.636010 0.847238 1.058668 0.270 Uiso 0.631(14) 1 calc R U P D 1
C62X C 0.422(3) 0.8915(11) 1.0317(10) 0.136(8) Uani 0.369(14) 1 d D U P D 2
C63X C 0.419(4) 0.9526(11) 1.0454(11) 0.143(10) Uani 0.369(14) 1 d D U P D 2
H63D H 0.357358 0.962990 1.023842 0.214 Uiso 0.369(14) 1 calc R U P D 2
H63E H 0.412213 0.966557 1.084682 0.214 Uiso 0.369(14) 1 calc R U P D 2
H63F H 0.483824 0.969225 1.036977 0.214 Uiso 0.369(14) 1 calc R U P D 2
C64X C 0.325(4) 0.8723(14) 1.0560(12) 0.148(9) Uani 0.369(14) 1 d D U P D 2
H64D H 0.320908 0.831168 1.048764 0.223 Uiso 0.369(14) 1 calc R U P D 2
H64E H 0.332818 0.888905 1.095759 0.223 Uiso 0.369(14) 1 calc R U P D 2
H64F H 0.260468 0.884565 1.038869 0.223 Uiso 0.369(14) 1 calc R U P D 2
C65X C 0.510(3) 0.8683(16) 1.0604(17) 0.158(10) Uani 0.369(14) 1 d D U P D 2
H65D H 0.503867 0.827149 1.047887 0.237 Uiso 0.369(14) 1 calc R U P D 2
H65E H 0.577536 0.882457 1.052387 0.237 Uiso 0.369(14) 1 calc R U P D 2
H65F H 0.505925 0.879789 1.100092 0.237 Uiso 0.369(14) 1 calc R U P D 2
C66 C 0.3690(7) 0.9128(3) 0.8369(3) 0.059(2) Uani 1 1 d . . . . .
H66A H 0.319321 0.941395 0.851794 0.071 Uiso 1 1 calc R U . . .
H66B H 0.335604 0.890911 0.800341 0.071 Uiso 1 1 calc R U . . .
N1 N 0.3658(5) 0.8162(2) 0.6995(3) 0.0552(15) Uani 1 1 d D U . . .
C67 C 0.3925(7) 0.8513(3) 0.6847(3) 0.061(2) Uani 1 1 d D U . . .
C68 C 0.4273(9) 0.8994(3) 0.6645(5) 0.093(3) Uani 1 1 d D U . . .
H68A H 0.504368 0.906082 0.673032 0.139 Uiso 1 1 calc R U . . .
H68B H 0.392615 0.932951 0.682354 0.139 Uiso 1 1 calc R U . . .
H68C H 0.408000 0.890999 0.624612 0.139 Uiso 1 1 calc R U . . .
Ti1A Ti 0.37759(12) 0.52808(6) 0.73199(8) 0.0686(5) Uani 1 1 d D . . . .
Ti2A Ti 0.29254(10) 0.24551(5) 0.73443(6) 0.0544(4) Uani 1 1 d . . . . .
Cl1A Cl 0.4754(3) 0.60563(12) 0.79091(19) 0.1323(13) Uani 1 1 d . . . . .
Cl2A Cl 0.5295(6) 0.4783(3) 0.7322(11) 0.094(4) Uani 0.73(5) 1 d D . P E 1
Cl2Y Cl 0.5137(14) 0.4741(5) 0.7010(19) 0.074(7) Uani 0.27(5) 1 d D . P E 2
Cl4A Cl 0.15013(16) 0.17849(8) 0.68945(10) 0.0728(6) Uani 1 1 d . . . . .
O1A O 0.2973(5) 0.4779(2) 0.6781(3) 0.0775(17) Uani 1 1 d . . . . .
O2A O 0.2558(4) 0.58228(19) 0.7297(2) 0.0603(14) Uani 1 1 d . . . . .
H2A H 0.272071 0.621026 0.733042 0.072 Uiso 1 1 calc R U . . .
O3A O 0.3327(5) 0.5079(2) 0.7892(3) 0.0712(16) Uani 1 1 d . . . . .
O5A O 0.3899(4) 0.29376(19) 0.7821(2) 0.0620(14) Uani 1 1 d . . . . .
O6A O 0.3780(4) 0.18231(18) 0.7355(2) 0.0573(13) Uani 1 1 d . . . . .
O7A O 0.3325(5) 0.2581(2) 0.6728(3) 0.0690(15) Uani 1 1 d . . . . .
C1A C 0.2487(8) 0.4484(3) 0.6284(4) 0.069(2) Uani 1 1 d . . . . .
C2A C 0.2629(8) 0.3912(3) 0.6101(4) 0.072(3) Uani 1 1 d . . . . .
C3A C 0.2062(11) 0.3620(4) 0.5614(4) 0.100(4) Uani 1 1 d . . . . .
H3A H 0.216202 0.323035 0.548564 0.120 Uiso 1 1 calc R U . . .
C4A C 0.1355(11) 0.3864(4) 0.5304(5) 0.108(4) Uani 1 1 d D . . . .
C5A C 0.1234(10) 0.4446(4) 0.5506(4) 0.093(3) Uani 1 1 d . . . . .
H5A H 0.074817 0.462502 0.530144 0.111 Uiso 1 1 calc R U . . .
C6A C 0.1790(8) 0.4765(3) 0.5985(4) 0.074(2) Uani 1 1 d . . . . .
C7A C 0.088(2) 0.3531(7) 0.4729(7) 0.138(9) Uani 0.68(4) 1 d D U P F 1
C8A C 0.110(3) 0.3831(13) 0.4289(12) 0.170(11) Uani 0.68(4) 1 d D U P F 1
H8G H 0.078723 0.360421 0.392810 0.255 Uiso 0.68(4) 1 calc R U P F 1
H8H H 0.079236 0.419867 0.436707 0.255 Uiso 0.68(4) 1 calc R U P F 1
H8I H 0.187046 0.388426 0.428895 0.255 Uiso 0.68(4) 1 calc R U P F 1
C9A C -0.033(2) 0.3517(12) 0.4754(13) 0.172(10) Uani 0.68(4) 1 d D U P F 1
H9G H -0.049957 0.332671 0.503389 0.258 Uiso 0.68(4) 1 calc R U P F 1
H9H H -0.055752 0.390296 0.484903 0.258 Uiso 0.68(4) 1 calc R U P F 1
H9I H -0.069455 0.331392 0.439526 0.258 Uiso 0.68(4) 1 calc R U P F 1
C10A C 0.114(3) 0.2909(7) 0.4572(9) 0.128(10) Uani 0.68(4) 1 d D U P F 1
H10G H 0.098443 0.273384 0.486542 0.193 Uiso 0.68(4) 1 calc R U P F 1
H10H H 0.070061 0.271575 0.422925 0.193 Uiso 0.68(4) 1 calc R U P F 1
H10I H 0.188880 0.288083 0.452030 0.193 Uiso 0.68(4) 1 calc R U P F 1
C7Y C 0.040(4) 0.3616(14) 0.4852(19) 0.144(13) Uani 0.32(4) 1 d D U P F 2
C8Y C 0.062(5) 0.3775(16) 0.432(2) 0.130(14) Uani 0.32(4) 1 d D U P F 2
H8J H 0.069088 0.418553 0.438995 0.195 Uiso 0.32(4) 1 calc R U P F 2
H8K H 0.127099 0.361293 0.419970 0.195 Uiso 0.32(4) 1 calc R U P F 2
H8L H 0.002343 0.362853 0.403246 0.195 Uiso 0.32(4) 1 calc R U P F 2
C9Y C -0.076(4) 0.3785(19) 0.490(2) 0.143(13) Uani 0.32(4) 1 d D U P F 2
H9J H -0.099564 0.370173 0.523441 0.214 Uiso 0.32(4) 1 calc R U P F 2
H9K H -0.080094 0.418872 0.493166 0.214 Uiso 0.32(4) 1 calc R U P F 2
H9L H -0.122936 0.357235 0.457948 0.214 Uiso 0.32(4) 1 calc R U P F 2
C10Y C 0.029(6) 0.2966(14) 0.471(2) 0.147(15) Uani 0.32(4) 1 d D U P F 2
H10J H 0.014635 0.284659 0.504308 0.221 Uiso 0.32(4) 1 calc R U P F 2
H10K H -0.030203 0.282791 0.442260 0.221 Uiso 0.32(4) 1 calc R U P F 2
H10L H 0.094552 0.281231 0.458984 0.221 Uiso 0.32(4) 1 calc R U P F 2
C11A C 0.1593(8) 0.5372(3) 0.6212(4) 0.083(3) Uani 1 1 d . . . . .
H11C H 0.118237 0.551479 0.592489 0.099 Uiso 1 1 calc R U . . .
H11D H 0.227865 0.559532 0.632153 0.099 Uiso 1 1 calc R U . . .
C12A C 0.1514(6) 0.5622(3) 0.7235(4) 0.064(2) Uani 1 1 d . . . . .
C13A C 0.0988(7) 0.5439(3) 0.6703(5) 0.076(3) Uani 1 1 d . . . . .
C14A C -0.0076(8) 0.5271(4) 0.6651(5) 0.086(3) Uani 1 1 d . . . . .
H14A H -0.044861 0.514543 0.629234 0.103 Uiso 1 1 calc R U . . .
C15A C -0.0619(8) 0.5277(4) 0.7095(7) 0.094(4) Uani 1 1 d . . . . .
C16A C -0.0049(8) 0.5443(4) 0.7619(6) 0.085(3) Uani 1 1 d . . . . .
H16A H -0.040853 0.545172 0.793120 0.102 Uiso 1 1 calc R U . . .
C17A C 0.1016(7) 0.5594(3) 0.7696(5) 0.072(3) Uani 1 1 d . . . . .
C18A C -0.1810(10) 0.5150(5) 0.7064(8) 0.080(5) Uani 0.68(2) 1 d D U P G 1
C19A C -0.2336(15) 0.4949(9) 0.6461(9) 0.127(6) Uani 0.68(2) 1 d D U P G 1
H19D H -0.199999 0.461370 0.627207 0.191 Uiso 0.68(2) 1 calc R U P G 1
H19E H -0.309354 0.485751 0.645704 0.191 Uiso 0.68(2) 1 calc R U P G 1
H19F H -0.224697 0.524829 0.627380 0.191 Uiso 0.68(2) 1 calc R U P G 1
C20A C -0.2378(14) 0.5640(7) 0.7290(11) 0.103(6) Uani 0.68(2) 1 d D U P G 1
H20D H -0.218210 0.594711 0.712891 0.155 Uiso 0.68(2) 1 calc R U P G 1
H20E H -0.314292 0.554749 0.720380 0.155 Uiso 0.68(2) 1 calc R U P G 1
H20F H -0.219312 0.575789 0.768959 0.155 Uiso 0.68(2) 1 calc R U P G 1
C21A C -0.2006(16) 0.4644(8) 0.7261(13) 0.125(7) Uani 0.68(2) 1 d D U P G 1
H21D H -0.157968 0.434334 0.707948 0.187 Uiso 0.68(2) 1 calc R U P G 1
H21E H -0.180985 0.473151 0.765919 0.187 Uiso 0.68(2) 1 calc R U P G 1
H21F H -0.275965 0.452110 0.717340 0.187 Uiso 0.68(2) 1 calc R U P G 1
C18Y C -0.176(3) 0.5086(13) 0.6671(17) 0.104(7) Uani 0.32(2) 1 d D U P G 2
C19Y C -0.213(3) 0.4865(17) 0.6061(17) 0.117(9) Uani 0.32(2) 1 d D U P G 2
H19G H -0.172450 0.454510 0.590488 0.175 Uiso 0.32(2) 1 calc R U P G 2
H19H H -0.288835 0.474252 0.601183 0.175 Uiso 0.32(2) 1 calc R U P G 2
H19I H -0.203468 0.516307 0.587366 0.175 Uiso 0.32(2) 1 calc R U P G 2
C20Y C -0.239(3) 0.5561(13) 0.689(2) 0.098(8) Uani 0.32(2) 1 d D U P G 2
H20G H -0.213901 0.589176 0.677545 0.147 Uiso 0.32(2) 1 calc R U P G 2
H20H H -0.313535 0.546581 0.674347 0.147 Uiso 0.32(2) 1 calc R U P G 2
H20I H -0.231040 0.564389 0.728997 0.147 Uiso 0.32(2) 1 calc R U P G 2
C21Y C -0.213(3) 0.4574(12) 0.6840(19) 0.086(7) Uani 0.32(2) 1 d D U P G 2
H21G H -0.170282 0.425905 0.669286 0.129 Uiso 0.32(2) 1 calc R U P G 2
H21H H -0.205200 0.465444 0.724220 0.129 Uiso 0.32(2) 1 calc R U P G 2
H21I H -0.287695 0.447636 0.669570 0.129 Uiso 0.32(2) 1 calc R U P G 2
C22A C 0.1600(8) 0.5724(3) 0.8267(4) 0.075(3) Uani 1 1 d . . . . .
H22C H 0.115784 0.594407 0.853304 0.090 Uiso 1 1 calc R U . . .
H22D H 0.226585 0.595099 0.828342 0.090 Uiso 1 1 calc R U . . .
C23A C 0.2733(6) 0.4888(3) 0.8230(3) 0.0586(19) Uani 1 1 d . . . . .
C24A C 0.1847(7) 0.5176(3) 0.8411(4) 0.068(2) Uani 1 1 d . . . . .
C25A C 0.1232(8) 0.4934(4) 0.8719(4) 0.078(3) Uani 1 1 d . . . . .
H25A H 0.063741 0.512505 0.885155 0.094 Uiso 1 1 calc R U . . .
C26A C 0.1438(8) 0.4425(3) 0.8844(4) 0.071(2) Uani 1 1 d . . . . .
C27A C 0.2344(7) 0.4182(3) 0.8682(4) 0.066(2) Uani 1 1 d . . . . .
H27A H 0.252594 0.384817 0.878673 0.079 Uiso 1 1 calc R U . . .
C28A C 0.3006(6) 0.4392(3) 0.8376(4) 0.060(2) Uani 1 1 d . . . . .
C29A C 0.0712(10) 0.4157(4) 0.9174(5) 0.088(3) Uani 1 1 d . . . . .
C30A C -0.0277(12) 0.4470(5) 0.9294(6) 0.127(5) Uani 1 1 d . . . . .
H30D H -0.069321 0.428412 0.951064 0.190 Uiso 1 1 calc R U . . .
H30E H -0.070260 0.447062 0.894763 0.190 Uiso 1 1 calc R U . . .
H30F H -0.007559 0.485840 0.950238 0.190 Uiso 1 1 calc R U . . .
C31A C 0.1332(15) 0.4149(6) 0.9717(6) 0.146(6) Uani 1 1 d . . . . .
H31D H 0.149324 0.453553 0.994046 0.218 Uiso 1 1 calc R U . . .
H31E H 0.199518 0.396459 0.964998 0.218 Uiso 1 1 calc R U . . .
H31F H 0.090999 0.394151 0.991349 0.218 Uiso 1 1 calc R U . . .
C32A C 0.0377(11) 0.3567(4) 0.8866(6) 0.120(5) Uani 1 1 d . . . . .
H32D H 0.100453 0.334787 0.881038 0.180 Uiso 1 1 calc R U . . .
H32E H -0.000867 0.356590 0.850899 0.180 Uiso 1 1 calc R U . . .
H32F H -0.008594 0.340016 0.907711 0.180 Uiso 1 1 calc R U . . .
C33A C 0.3998(6) 0.4127(3) 0.8191(4) 0.060(2) Uani 1 1 d . . . . .
H33C H 0.382637 0.389825 0.780804 0.072 Uiso 1 1 calc R U . . .
H33D H 0.452192 0.443152 0.818729 0.072 Uiso 1 1 calc R U . . .
C34A C 0.4470(6) 0.3171(3) 0.8318(3) 0.059(2) Uani 1 1 d . . . . .
C35A C 0.4513(7) 0.3763(3) 0.8523(4) 0.066(2) Uani 1 1 d . . . . .
C36A C 0.5075(8) 0.3994(3) 0.9032(4) 0.077(3) Uani 1 1 d . . . . .
H36A H 0.507682 0.438903 0.918145 0.092 Uiso 1 1 calc R U . . .
C37A C 0.5637(8) 0.3678(4) 0.9335(4) 0.080(3) Uani 1 1 d . . . . .
C38A C 0.5597(8) 0.3102(3) 0.9115(4) 0.073(2) Uani 1 1 d . . . . .
H38A H 0.596580 0.287545 0.931869 0.088 Uiso 1 1 calc R U . . .
C39A C 0.5031(7) 0.2841(3) 0.8601(4) 0.064(2) Uani 1 1 d . . . . .
C40A C 0.6222(13) 0.3945(6) 0.9919(7) 0.102(4) Uani 0.743(14) 1 d D U P H 1
C41A C 0.6632(19) 0.4547(6) 0.9966(9) 0.138(6) Uani 0.743(14) 1 d D U P H 1
H41G H 0.603719 0.476997 0.988729 0.207 Uiso 0.743(14) 1 calc R U P H 1
H41H H 0.698112 0.471144 1.033865 0.207 Uiso 0.743(14) 1 calc R U P H 1
H41I H 0.714203 0.454461 0.970082 0.207 Uiso 0.743(14) 1 calc R U P H 1
C42A C 0.7180(13) 0.3632(6) 1.0045(7) 0.100(5) Uani 0.743(14) 1 d D U P H 1
H42G H 0.768943 0.365050 0.978414 0.150 Uiso 0.743(14) 1 calc R U P H 1
H42H H 0.751099 0.380399 1.041967 0.150 Uiso 0.743(14) 1 calc R U P H 1
H42I H 0.696199 0.323801 1.001143 0.150 Uiso 0.743(14) 1 calc R U P H 1
C43A C 0.5467(15) 0.3901(9) 1.0334(7) 0.139(6) Uani 0.743(14) 1 d D U P H 1
H43G H 0.482989 0.409974 1.026579 0.208 Uiso 0.743(14) 1 calc R U P H 1
H43H H 0.526670 0.350390 1.029776 0.208 Uiso 0.743(14) 1 calc R U P H 1
H43I H 0.581570 0.406988 1.070600 0.208 Uiso 0.743(14) 1 calc R U P H 1
C40Y C 0.635(3) 0.3982(15) 0.9883(17) 0.108(7) Uani 0.257(14) 1 d D U P H 2
C41Y C 0.593(4) 0.4547(17) 1.0147(19) 0.109(9) Uani 0.257(14) 1 d D U P H 2
H41J H 0.520341 0.448990 1.022518 0.163 Uiso 0.257(14) 1 calc R U P H 2
H41K H 0.638175 0.472256 1.049108 0.163 Uiso 0.257(14) 1 calc R U P H 2
H41L H 0.594241 0.479202 0.989591 0.163 Uiso 0.257(14) 1 calc R U P H 2
C42Y C 0.747(3) 0.4075(19) 0.9765(19) 0.119(8) Uani 0.257(14) 1 d D U P H 2
H42J H 0.748360 0.432837 0.952176 0.179 Uiso 0.257(14) 1 calc R U P H 2
H42K H 0.792412 0.424240 1.011049 0.179 Uiso 0.257(14) 1 calc R U P H 2
H42L H 0.774026 0.371356 0.958642 0.179 Uiso 0.257(14) 1 calc R U P H 2
C43Y C 0.640(4) 0.3588(17) 1.0259(17) 0.112(8) Uani 0.257(14) 1 d D U P H 2
H43J H 0.568647 0.351453 1.034887 0.168 Uiso 0.257(14) 1 calc R U P H 2
H43K H 0.668094 0.323368 1.007411 0.168 Uiso 0.257(14) 1 calc R U P H 2
H43L H 0.686480 0.376252 1.059818 0.168 Uiso 0.257(14) 1 calc R U P H 2
C44A C 0.5073(7) 0.2205(3) 0.8364(4) 0.071(3) Uani 1 1 d . . . . .
H44C H 0.551273 0.204737 0.863113 0.085 Uiso 1 1 calc R U . . .
H44D H 0.434761 0.202674 0.831331 0.085 Uiso 1 1 calc R U . . .
C45A C 0.4854(6) 0.1884(3) 0.7338(4) 0.061(2) Uani 1 1 d . . . . .
C46A C 0.5513(6) 0.2065(3) 0.7836(4) 0.062(2) Uani 1 1 d . . . . .
C47A C 0.6630(7) 0.2103(3) 0.7796(5) 0.074(3) Uani 1 1 d . . . . .
H47A H 0.709967 0.221400 0.812775 0.089 Uiso 1 1 calc R U . . .
C48A C 0.7064(7) 0.1988(3) 0.7308(5) 0.073(3) Uani 1 1 d . . . . .
C49A C 0.6351(6) 0.1828(3) 0.6832(5) 0.075(3) Uani 1 1 d . . . . .
H49A H 0.662716 0.173705 0.648826 0.090 Uiso 1 1 calc R U . . .
C50A C 0.5262(6) 0.1794(3) 0.6830(4) 0.065(2) Uani 1 1 d . . . . .
C51A C 0.8262(7) 0.2002(4) 0.7276(5) 0.094(3) Uani 1 1 d . . . . .
C52A C 0.8896(7) 0.2250(5) 0.7829(5) 0.098(4) Uani 1 1 d . . . . .
H52G H 0.865311 0.206683 0.810020 0.147 Uiso 1 1 calc R U . . .
H52H H 0.879804 0.265399 0.794328 0.147 Uiso 1 1 calc R U . . .
H52I H 0.964891 0.218906 0.780088 0.147 Uiso 1 1 calc R U . . .
C53A C 0.8566(8) 0.1415(5) 0.7027(6) 0.117(5) Uani 1 1 d . . . . .
H53G H 0.930248 0.142707 0.694630 0.176 Uiso 1 1 calc R U . . .
H53H H 0.809832 0.125237 0.668626 0.176 Uiso 1 1 calc R U . . .
H53I H 0.849633 0.118251 0.728647 0.176 Uiso 1 1 calc R U . . .
C54A C 0.8544(9) 0.2375(6) 0.6879(7) 0.127(5) Uani 1 1 d . . . . .
H54G H 0.931514 0.240799 0.688173 0.191 Uiso 1 1 calc R U . . .
H54H H 0.828008 0.275017 0.700499 0.191 Uiso 1 1 calc R U . . .
H54I H 0.821201 0.219872 0.650539 0.191 Uiso 1 1 calc R U . . .
C55A C 0.4537(6) 0.1678(3) 0.6291(4) 0.064(2) Uani 1 1 d . . . . .
H55C H 0.480601 0.137030 0.601456 0.077 Uiso 1 1 calc R U . . .
H55D H 0.381483 0.155873 0.634625 0.077 Uiso 1 1 calc R U . . .
C56A C 0.3912(6) 0.2651(3) 0.6325(3) 0.059(2) Uani 1 1 d . . . . .
C57A C 0.4503(6) 0.2201(3) 0.6090(4) 0.065(2) Uani 1 1 d . . . . .
C58A C 0.5128(7) 0.2282(4) 0.5698(4) 0.078(3) Uani 1 1 d . . . . .
H58A H 0.552638 0.197925 0.553061 0.093 Uiso 1 1 calc R U . . .
C59A C 0.5208(8) 0.2780(5) 0.5535(4) 0.089(3) Uani 1 1 d . . . . .
C60A C 0.4578(9) 0.3200(4) 0.5777(4) 0.083(3) Uani 1 1 d . . . . .
H60A H 0.458678 0.354230 0.566823 0.100 Uiso 1 1 calc R U . . .
C61A C 0.3932(8) 0.3141(4) 0.6174(4) 0.074(2) Uani 1 1 d . . . . .
C62A C 0.603(2) 0.2938(11) 0.5167(10) 0.109(6) Uani 0.59(2) 1 d D U P I 1
C63A C 0.710(2) 0.3053(14) 0.5557(11) 0.138(9) Uani 0.59(2) 1 d D U P I 1
H63H H 0.704081 0.337026 0.587243 0.207 Uiso 0.59(2) 1 calc R U P I 1
H63I H 0.726552 0.271755 0.568628 0.207 Uiso 0.59(2) 1 calc R U P I 1
H63J H 0.767550 0.314325 0.535597 0.207 Uiso 0.59(2) 1 calc R U P I 1
C64A C 0.612(2) 0.2437(11) 0.4664(7) 0.114(7) Uani 0.59(2) 1 d D U P I 1
H64H H 0.623871 0.209498 0.478973 0.171 Uiso 0.59(2) 1 calc R U P I 1
H64I H 0.545961 0.238244 0.441345 0.171 Uiso 0.59(2) 1 calc R U P I 1
H64J H 0.671337 0.251648 0.447265 0.171 Uiso 0.59(2) 1 calc R U P I 1
C65A C 0.585(2) 0.3486(10) 0.4978(11) 0.136(9) Uani 0.59(2) 1 d D U P I 1
H65H H 0.579360 0.379869 0.529972 0.204 Uiso 0.59(2) 1 calc R U P I 1
H65I H 0.643821 0.356953 0.478757 0.204 Uiso 0.59(2) 1 calc R U P I 1
H65J H 0.518446 0.343549 0.472837 0.204 Uiso 0.59(2) 1 calc R U P I 1
C62Y C 0.589(3) 0.2756(14) 0.5078(13) 0.113(9) Uani 0.41(2) 1 d D U P I 2
C63Y C 0.687(3) 0.3180(17) 0.530(2) 0.152(13) Uani 0.41(2) 1 d D U P I 2
H63K H 0.731910 0.316941 0.500830 0.228 Uiso 0.41(2) 1 calc R U P I 2
H63L H 0.662592 0.356067 0.542511 0.228 Uiso 0.41(2) 1 calc R U P I 2
H63M H 0.727449 0.307802 0.561025 0.228 Uiso 0.41(2) 1 calc R U P I 2
C64Y C 0.625(3) 0.2162(13) 0.4803(14) 0.128(10) Uani 0.41(2) 1 d D U P I 2
H64K H 0.668580 0.219035 0.451312 0.192 Uiso 0.41(2) 1 calc R U P I 2
H64L H 0.666328 0.201365 0.507954 0.192 Uiso 0.41(2) 1 calc R U P I 2
H64M H 0.562278 0.190871 0.464223 0.192 Uiso 0.41(2) 1 calc R U P I 2
C65Y C 0.517(3) 0.2993(19) 0.4659(13) 0.136(11) Uani 0.41(2) 1 d D U P I 2
H65K H 0.554634 0.299601 0.434093 0.205 Uiso 0.41(2) 1 calc R U P I 2
H65L H 0.451464 0.275472 0.453843 0.205 Uiso 0.41(2) 1 calc R U P I 2
H65M H 0.500290 0.337711 0.483508 0.205 Uiso 0.41(2) 1 calc R U P I 2
C66A C 0.3345(11) 0.3641(4) 0.6454(4) 0.096(4) Uani 1 1 d . . . . .
H66C H 0.291694 0.351837 0.671261 0.115 Uiso 1 1 calc R U . . .
H66D H 0.388023 0.393247 0.667650 0.115 Uiso 1 1 calc R U . . .
N1A N 0.1788(5) 0.3115(3) 0.7381(3) 0.0629(17) Uani 1 1 d D U . . .
C67A C 0.1207(7) 0.3424(3) 0.7358(4) 0.071(2) Uani 1 1 d D U . . .
C68A C 0.0556(9) 0.3915(4) 0.7347(5) 0.110(4) Uani 1 1 d D U . . .
H68D H 0.091551 0.425387 0.759943 0.165 Uiso 1 1 calc R U . . .
H68E H -0.013959 0.384757 0.746069 0.165 Uiso 1 1 calc R U . . .
H68F H 0.046220 0.396724 0.697335 0.165 Uiso 1 1 calc R U . . .
N2 N 0.7764(13) 0.3716(6) 0.7976(8) 0.210(8) Uani 1 1 d D U . . .
C69 C 0.7001(11) 0.3556(5) 0.7661(7) 0.136(5) Uani 1 1 d D U . . .
C70 C 0.6095(8) 0.3352(4) 0.7265(5) 0.089(3) Uani 1 1 d D U . . .
H70A H 0.573691 0.303361 0.735462 0.134 Uiso 1 1 calc R U . . .
H70B H 0.632187 0.323055 0.689823 0.134 Uiso 1 1 calc R U . . .
H70C H 0.560525 0.365348 0.727237 0.134 Uiso 1 1 calc R U . . .
N3 N 0.0877(12) 0.9087(8) 0.9444(5) 0.188(7) Uani 1 1 d D U . . .
C71 C 0.0904(10) 0.8830(6) 0.8990(5) 0.118(4) Uani 1 1 d D U . . .
C72 C 0.0893(8) 0.8536(4) 0.8432(4) 0.082(3) Uani 1 1 d D U . . .
H72A H 0.016876 0.850414 0.824518 0.123 Uiso 1 1 calc R U . . .
H72B H 0.114406 0.815897 0.841049 0.123 Uiso 1 1 calc R U . . .
H72C H 0.135947 0.874078 0.825369 0.123 Uiso 1 1 calc R U . . .
N4 N 0.4255(9) 0.5666(5) 0.6697(5) 0.115(3) Uani 1 1 d D U . . .
C73 C 0.4719(16) 0.5833(9) 0.6483(8) 0.169(6) Uani 1 1 d D U . . .
C74 C 0.5339(19) 0.5951(14) 0.6032(10) 0.295(12) Uani 1 1 d D U . . .
H74A H 0.575319 0.631025 0.617202 0.442 Uiso 1 1 calc R U . . .
H74B H 0.581833 0.564870 0.592241 0.442 Uiso 1 1 calc R U . . .
H74C H 0.484220 0.596806 0.571313 0.442 Uiso 1 1 calc R U . . .
N5 N 0.2196(4) 0.23430(18) 0.8102(2) 0.0327(11) Uani 1 1 d D U . . .
C75 C 0.2055(11) 0.2362(5) 0.8475(4) 0.104(4) Uani 1 1 d D U . . .
C76 C 0.180(2) 0.2330(9) 0.9047(6) 0.218(9) Uani 1 1 d D U . . .
H76A H 0.114402 0.251826 0.912605 0.327 Uiso 1 1 calc R U . . .
H76B H 0.238305 0.251684 0.932391 0.327 Uiso 1 1 calc R U . . .
H76C H 0.170698 0.193539 0.905451 0.327 Uiso 1 1 calc R U . . .
N6 N -0.0169(16) 1.1098(8) 0.8438(8) 0.203(7) Uani 1 1 d D U . . .
C77 C 0.016(2) 1.0953(12) 0.8853(9) 0.219(9) Uani 1 1 d D U . . .
C78 C 0.070(2) 1.0818(11) 0.9352(8) 0.250(11) Uani 1 1 d D U . . .
H78A H 0.019884 1.059820 0.949960 0.375 Uiso 1 1 calc R U . . .
H78B H 0.130988 1.059896 0.925591 0.375 Uiso 1 1 calc R U . . .
H78C H 0.093134 1.116766 0.962906 0.375 Uiso 1 1 calc R U . . .
N7 N -0.1433(17) 0.5540(15) 0.8741(14) 0.186(11) Uani 0.5 1 d D U P . .
C79 C -0.2340(18) 0.5362(14) 0.8733(11) 0.134(9) Uani 0.5 1 d D U P . .
C80 C -0.3465(16) 0.5312(15) 0.8736(11) 0.146(10) Uani 0.5 1 d D U P . .
H80A H -0.362397 0.530572 0.910467 0.219 Uiso 0.5 1 calc R U P . .
H80B H -0.375446 0.496215 0.847258 0.219 Uiso 0.5 1 calc R U P . .
H80C H -0.378554 0.563280 0.863112 0.219 Uiso 0.5 1 calc R U P . .
N8 N 0.4593(5) 0.7243(3) 0.7474(4) 0.074(2) Uani 1 1 d D U . . .
C81 C 0.5279(11) 0.7270(7) 0.7733(8) 0.147(5) Uani 1 1 d D U . . .
C82 C 0.6287(15) 0.7252(11) 0.8111(11) 0.258(11) Uani 1 1 d D U . . .
H82A H 0.628098 0.689530 0.821848 0.387 Uiso 1 1 calc R U . . .
H82B H 0.632261 0.756528 0.844058 0.387 Uiso 1 1 calc R U . . .
H82C H 0.690581 0.728346 0.791850 0.387 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O3 97.5(3) . . ?
O1 Ti1 O2 91.9(2) . . ?
O3 Ti1 O2 88.2(2) . . ?
O1 Ti1 O4 172.3(3) . . ?
O3 Ti1 O4 87.7(2) . . ?
O2 Ti1 O4 82.5(2) . . ?
O1 Ti1 Cl1 90.3(2) . . ?
O3 Ti1 Cl1 168.72(18) . . ?
O2 Ti1 Cl1 83.39(15) . . ?
O4 Ti1 Cl1 83.7(2) . . ?
O1 Ti1 Cl2 98.14(18) . . ?
O3 Ti1 Cl2 97.57(19) . . ?
O2 Ti1 Cl2 167.62(16) . . ?
O4 Ti1 Cl2 86.8(2) . . ?
Cl1 Ti1 Cl2 89.36(11) . . ?
O5 Ti2 O7 97.3(2) . . ?
O5 Ti2 O6 97.9(2) . . ?
O7 Ti2 O6 92.8(2) . . ?
O5 Ti2 N1 89.1(2) . . ?
O7 Ti2 N1 89.4(2) . . ?
O6 Ti2 N1 172.2(2) . . ?
O5 Ti2 N8 172.4(2) . . ?
O7 Ti2 N8 85.3(3) . . ?
O6 Ti2 N8 89.1(2) . . ?
N1 Ti2 N8 83.7(2) . . ?
O5 Ti2 Cl3 96.6(2) . . ?
O7 Ti2 Cl3 165.6(2) . . ?
O6 Ti2 Cl3 88.89(16) . . ?
N1 Ti2 Cl3 87.10(17) . . ?
N8 Ti2 Cl3 80.4(2) . . ?
C1 O1 Ti1 172.4(5) . . ?
C12 O2 Ti1 118.4(4) . . ?
C12 O2 H2 120.8 . . ?
Ti1 O2 H2 120.8 . . ?
C23 O3 Ti1 159.9(4) . . ?
C34 O5 Ti2 165.5(5) . . ?
C45 O6 Ti2 117.5(4) . . ?
C56 O7 Ti2 161.3(5) . . ?
O1 C1 C2 118.9(7) . . ?
O1 C1 C6 119.8(7) . . ?
C2 C1 C6 121.3(7) . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 C66 123.4(7) . . ?
C1 C2 C66 118.5(7) . . ?
C2 C3 C4 122.2(8) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.5(9) . . ?
C5 C4 C7 118.1(10) . . ?
C3 C4 C7 121.8(11) . . ?
C5 C4 C7X 120.5(15) . . ?
C3 C4 C7X 114.4(13) . . ?
C6 C5 C4 122.8(9) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 118.0(7) . . ?
C5 C6 C11 121.8(7) . . ?
C1 C6 C11 120.2(7) . . ?
C8 C7 C10 109(2) . . ?
C8 C7 C9 108.3(14) . . ?
C10 C7 C9 105.3(15) . . ?
C8 C7 C4 110.3(12) . . ?
C10 C7 C4 116.7(14) . . ?
C9 C7 C4 107.0(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10X C7X C8X 112(3) . . ?
C10X C7X C9X 108(2) . . ?
C8X C7X C9X 106(2) . . ?
C10X C7X C4 90(2) . . ?
C8X C7X C4 118(2) . . ?
C9X C7X C4 121(2) . . ?
C7X C8X H8D 109.5 . . ?
C7X C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7X C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7X C9X H9D 109.5 . . ?
C7X C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7X C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7X C10X H10D 109.5 . . ?
C7X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C6 C11 C13 110.7(6) . . ?
C6 C11 H11A 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C17 122.3(7) . . ?
C13 C12 O2 119.6(6) . . ?
C17 C12 O2 118.1(6) . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 C11 123.5(7) . . ?
C14 C13 C11 117.8(7) . . ?
C13 C14 C15 121.7(7) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.0(7) . . ?
C16 C15 C18 121.2(7) . . ?
C14 C15 C18 121.7(7) . . ?
C15 C16 C17 123.5(7) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C12 C17 C16 116.4(7) . . ?
C12 C17 C22 120.5(7) . . ?
C16 C17 C22 123.0(7) . . ?
C20 C18 C21 108.6(8) . . ?
C20 C18 C15 106.8(7) . . ?
C21 C18 C15 111.3(7) . . ?
C20 C18 C19 108.0(8) . . ?
C21 C18 C19 110.1(8) . . ?
C15 C18 C19 111.9(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 114.6(6) . . ?
C17 C22 H22A 108.6 . . ?
C24 C22 H22A 108.6 . . ?
C17 C22 H22B 108.6 . . ?
C24 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 C24 120.6(6) . . ?
O3 C23 C28 118.2(7) . . ?
C24 C23 C28 121.2(7) . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 C22 118.2(7) . . ?
C23 C24 C22 122.6(7) . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 117.5(8) . . ?
C27 C26 C29 122.9(8) . . ?
C25 C26 C29 119.6(8) . . ?
C28 C27 C26 123.7(7) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C23 117.4(7) . . ?
C27 C28 C33 125.2(7) . . ?
C23 C28 C33 117.4(7) . . ?
C30 C29 C31 109.5(10) . . ?
C30 C29 C26 114.3(8) . . ?
C31 C29 C26 109.0(8) . . ?
C30 C29 C32 110.2(10) . . ?
C31 C29 C32 106.7(9) . . ?
C26 C29 C32 106.9(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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 118.9(8) . . ?
C35 C33 H33A 107.6 . . ?
C28 C33 H33A 107.6 . . ?
C35 C33 H33B 107.6 . . ?
C28 C33 H33B 107.6 . . ?
H33A C33 H33B 107.0 . . ?
O5 C34 C39 119.3(7) . . ?
O5 C34 C35 120.0(7) . . ?
C39 C34 C35 120.7(8) . . ?
C36 C35 C34 117.7(8) . . ?
C36 C35 C33 120.8(7) . . ?
C34 C35 C33 121.3(8) . . ?
C35 C36 C37 123.7(9) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C36 C37 C38 117.0(9) . . ?
C36 C37 C40 120.3(12) . . ?
C38 C37 C40 121.3(12) . . ?
C36 C37 C40X 123.8(17) . . ?
C38 C37 C40X 112.8(18) . . ?
C39 C38 C37 122.9(9) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C34 118.0(8) . . ?
C38 C39 C44 120.7(8) . . ?
C34 C39 C44 121.3(8) . . ?
C42 C40 C37 113.4(15) . . ?
C42 C40 C41 107.6(14) . . ?
C37 C40 C41 103.9(12) . . ?
C42 C40 C43 110.6(15) . . ?
C37 C40 C43 114.1(16) . . ?
C41 C40 C43 106.6(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42X C40X C43X 104(2) . . ?
C42X C40X C41X 106(2) . . ?
C43X C40X C41X 105(2) . . ?
C42X C40X C37 120(3) . . ?
C43X C40X C37 101(3) . . ?
C41X C40X C37 119(3) . . ?
C40X C41X H41D 109.5 . . ?
C40X C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40X C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40X C42X H42D 109.5 . . ?
C40X C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40X C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40X C43X H43D 109.5 . . ?
C40X C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40X C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C46 C44 C39 113.2(6) . . ?
C46 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C46 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
O6 C45 C46 119.8(7) . . ?
O6 C45 C50 118.6(7) . . ?
C46 C45 C50 121.7(7) . . ?
C47 C46 C45 117.4(8) . . ?
C47 C46 C44 121.6(8) . . ?
C45 C46 C44 121.0(7) . . ?
C46 C47 C48 122.8(9) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C49 C48 C47 116.7(8) . . ?
C49 C48 C51 122.9(11) . . ?
C47 C48 C51 119.9(12) . . ?
C49 C48 C51X 118.6(14) . . ?
C47 C48 C51X 124.5(14) . . ?
C48 C49 C50 124.2(9) . . ?
C48 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
C49 C50 C45 117.1(8) . . ?
C49 C50 C55 123.0(8) . . ?
C45 C50 C55 119.9(7) . . ?
C48 C51 C53 111.0(15) . . ?
C48 C51 C52 107.7(13) . . ?
C53 C51 C52 107.1(15) . . ?
C48 C51 C54 111.9(14) . . ?
C53 C51 C54 107.3(15) . . ?
C52 C51 C54 111.8(18) . . ?
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 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53X C51X C52X 109(2) . . ?
C53X C51X C54X 107(2) . . ?
C52X C51X C54X 111(3) . . ?
C53X C51X C48 104(2) . . ?
C52X C51X C48 116(2) . . ?
C54X C51X C48 110(2) . . ?
C51X C52X H52D 109.5 . . ?
C51X C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51X C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51X C53X H53D 109.5 . . ?
C51X C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51X C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51X C54X H54D 109.5 . . ?
C51X C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51X C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C50 C55 C57 110.3(7) . . ?
C50 C55 H55A 109.6 . . ?
C57 C55 H55A 109.6 . . ?
C50 C55 H55B 109.6 . . ?
C57 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O7 C56 C57 120.3(6) . . ?
O7 C56 C61 118.6(6) . . ?
C57 C56 C61 121.1(7) . . ?
C58 C57 C56 118.5(7) . . ?
C58 C57 C55 120.2(7) . . ?
C56 C57 C55 121.3(7) . . ?
C57 C58 C59 122.5(8) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C60 C59 C58 116.6(9) . . ?
C60 C59 C62 123.7(12) . . ?
C58 C59 C62 114.8(11) . . ?
C60 C59 C62X 118.2(13) . . ?
C58 C59 C62X 119.0(14) . . ?
C61 C60 C59 124.5(8) . . ?
C61 C60 H60 117.8 . . ?
C59 C60 H60 117.8 . . ?
C60 C61 C56 116.8(7) . . ?
C60 C61 C66 121.5(7) . . ?
C56 C61 C66 121.7(7) . . ?
C63 C62 C65 112(2) . . ?
C63 C62 C64 106.9(16) . . ?
C65 C62 C64 103.5(16) . . ?
C63 C62 C59 113.2(13) . . ?
C65 C62 C59 119.3(15) . . ?
C64 C62 C59 100(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63X C62X C65X 117(2) . . ?
C63X C62X C64X 103(2) . . ?
C65X C62X C64X 102(2) . . ?
C63X C62X C59 115(2) . . ?
C65X C62X C59 104(2) . . ?
C64X C62X C59 116(2) . . ?
C62X C63X H63D 109.5 . . ?
C62X C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
C62X C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
C62X C64X H64D 109.5 . . ?
C62X C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C62X C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C62X C65X H65D 109.5 . . ?
C62X C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
C62X C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C61 C66 C2 115.4(7) . . ?
C61 C66 H66A 108.4 . . ?
C2 C66 H66A 108.4 . . ?
C61 C66 H66B 108.4 . . ?
C2 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C67 N1 Ti2 171.5(7) . . ?
N1 C67 C68 179.2(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3A Ti1A O1A 98.4(3) . . ?
O3A Ti1A O2A 91.7(2) . . ?
O1A Ti1A O2A 87.0(2) . . ?
O3A Ti1A N4 170.3(3) . . ?
O1A Ti1A N4 87.6(4) . . ?
O2A Ti1A N4 80.9(3) . . ?
O3A Ti1A Cl2Y 109.9(10) . . ?
O1A Ti1A Cl2Y 83.8(9) . . ?
O2A Ti1A Cl2Y 157.5(11) . . ?
N4 Ti1A Cl2Y 78.2(9) . . ?
O3A Ti1A Cl2A 94.7(6) . . ?
O1A Ti1A Cl2A 97.7(5) . . ?
O2A Ti1A Cl2A 171.4(2) . . ?
N4 Ti1A Cl2A 92.0(5) . . ?
O3A Ti1A Cl1A 90.7(2) . . ?
O1A Ti1A Cl1A 168.6(2) . . ?
O2A Ti1A Cl1A 85.71(17) . . ?
N4 Ti1A Cl1A 82.6(4) . . ?
Cl2Y Ti1A Cl1A 99.8(7) . . ?
Cl2A Ti1A Cl1A 88.5(4) . . ?
O7A Ti2A O5A 97.2(3) . . ?
O7A Ti2A O6A 96.4(2) . . ?
O5A Ti2A O6A 92.2(2) . . ?
O7A Ti2A N1A 90.2(3) . . ?
O5A Ti2A N1A 91.4(2) . . ?
O6A Ti2A N1A 172.0(3) . . ?
O7A Ti2A N5 172.1(2) . . ?
O5A Ti2A N5 86.3(2) . . ?
O6A Ti2A N5 90.5(2) . . ?
N1A Ti2A N5 82.6(2) . . ?
O7A Ti2A Cl4A 95.4(2) . . ?
O5A Ti2A Cl4A 167.3(2) . . ?
O6A Ti2A Cl4A 86.99(15) . . ?
N1A Ti2A Cl4A 87.93(18) . . ?
N5 Ti2A Cl4A 81.03(14) . . ?
C1A O1A Ti1A 163.6(6) . . ?
C12A O2A Ti1A 120.3(4) . . ?
C12A O2A H2A 119.9 . . ?
Ti1A O2A H2A 119.9 . . ?
C23A O3A Ti1A 164.1(6) . . ?
C34A O5A Ti2A 155.6(5) . . ?
C45A O6A Ti2A 119.2(4) . . ?
C56A O7A Ti2A 163.4(6) . . ?
O1A C1A C2A 119.7(8) . . ?
O1A C1A C6A 118.1(7) . . ?
C2A C1A C6A 122.0(9) . . ?
C3A C2A C1A 118.0(9) . . ?
C3A C2A C66A 123.3(8) . . ?
C1A C2A C66A 118.7(8) . . ?
C2A C3A C4A 123.3(9) . . ?
C2A C3A H3A 118.3 . . ?
C4A C3A H3A 118.3 . . ?
C3A C4A C5A 116.7(9) . . ?
C3A C4A C7A 119.7(12) . . ?
C5A C4A C7A 122.8(12) . . ?
C3A C4A C7Y 132.7(15) . . ?
C5A C4A C7Y 108.0(17) . . ?
C6A C5A C4A 122.9(10) . . ?
C6A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?
C5A C6A C1A 117.0(8) . . ?
C5A C6A C11A 121.9(9) . . ?
C1A C6A C11A 120.8(8) . . ?
C8A C7A C4A 112.2(18) . . ?
C8A C7A C10A 112.3(16) . . ?
C4A C7A C10A 115.5(14) . . ?
C8A C7A C9A 107.2(17) . . ?
C4A C7A C9A 104.3(18) . . ?
C10A C7A C9A 104.4(15) . . ?
C7A C8A H8G 109.5 . . ?
C7A C8A H8H 109.5 . . ?
H8G C8A H8H 109.5 . . ?
C7A C8A H8I 109.5 . . ?
H8G C8A H8I 109.5 . . ?
H8H C8A H8I 109.5 . . ?
C7A C9A H9G 109.5 . . ?
C7A C9A H9H 109.5 . . ?
H9G C9A H9H 109.5 . . ?
C7A C9A H9I 109.5 . . ?
H9G C9A H9I 109.5 . . ?
H9H C9A H9I 109.5 . . ?
C7A C10A H10G 109.5 . . ?
C7A C10A H10H 109.5 . . ?
H10G C10A H10H 109.5 . . ?
C7A C10A H10I 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
C8Y C7Y C10Y 107(2) . . ?
C8Y C7Y C9Y 102(2) . . ?
C10Y C7Y C9Y 103(2) . . ?
C8Y C7Y C4A 108(4) . . ?
C10Y C7Y C4A 112(3) . . ?
C9Y C7Y C4A 124(3) . . ?
C7Y C8Y H8J 109.5 . . ?
C7Y C8Y H8K 109.5 . . ?
H8J C8Y H8K 109.5 . . ?
C7Y C8Y H8L 109.5 . . ?
H8J C8Y H8L 109.5 . . ?
H8K C8Y H8L 109.5 . . ?
C7Y C9Y H9J 109.5 . . ?
C7Y C9Y H9K 109.5 . . ?
H9J C9Y H9K 109.5 . . ?
C7Y C9Y H9L 109.5 . . ?
H9J C9Y H9L 109.5 . . ?
H9K C9Y H9L 109.5 . . ?
C7Y C10Y H10J 109.5 . . ?
C7Y C10Y H10K 109.5 . . ?
H10J C10Y H10K 109.5 . . ?
C7Y C10Y H10L 109.5 . . ?
H10J C10Y H10L 109.5 . . ?
H10K C10Y H10L 109.5 . . ?
C6A C11A C13A 110.3(8) . . ?
C6A C11A H11C 109.6 . . ?
C13A C11A H11C 109.6 . . ?
C6A C11A H11D 109.6 . . ?
C13A C11A H11D 109.6 . . ?
H11C C11A H11D 108.1 . . ?
O2A C12A C13A 118.2(9) . . ?
O2A C12A C17A 120.3(8) . . ?
C13A C12A C17A 121.6(8) . . ?
C14A C13A C12A 117.2(10) . . ?
C14A C13A C11A 122.1(11) . . ?
C12A C13A C11A 120.4(8) . . ?
C15A C14A C13A 123.1(11) . . ?
C15A C14A H14A 118.5 . . ?
C13A C14A H14A 118.5 . . ?
C14A C15A C16A 117.7(10) . . ?
C14A C15A C18A 125.3(14) . . ?
C16A C15A C18A 117.0(13) . . ?
C14A C15A C18Y 90.2(17) . . ?
C16A C15A C18Y 152.0(17) . . ?
C17A C16A C15A 121.9(11) . . ?
C17A C16A H16A 119.1 . . ?
C15A C16A H16A 119.1 . . ?
C16A C17A C12A 118.2(11) . . ?
C16A C17A C22A 119.2(10) . . ?
C12A C17A C22A 122.6(8) . . ?
C20A C18A C21A 117.1(14) . . ?
C20A C18A C15A 113.3(12) . . ?
C21A C18A C15A 109.8(11) . . ?
C20A C18A C19A 103.4(12) . . ?
C21A C18A C19A 100.6(15) . . ?
C15A C18A C19A 111.6(14) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20Y C18Y C21Y 110(2) . . ?
C20Y C18Y C19Y 108(2) . . ?
C21Y C18Y C19Y 96(2) . . ?
C20Y C18Y C15A 100(2) . . ?
C21Y C18Y C15A 101(2) . . ?
C19Y C18Y C15A 140(3) . . ?
C18Y C19Y H19G 109.5 . . ?
C18Y C19Y H19H 109.5 . . ?
H19G C19Y H19H 109.5 . . ?
C18Y C19Y H19I 109.5 . . ?
H19G C19Y H19I 109.5 . . ?
H19H C19Y H19I 109.5 . . ?
C18Y C20Y H20G 109.5 . . ?
C18Y C20Y H20H 109.5 . . ?
H20G C20Y H20H 109.5 . . ?
C18Y C20Y H20I 109.5 . . ?
H20G C20Y H20I 109.5 . . ?
H20H C20Y H20I 109.5 . . ?
C18Y C21Y H21G 109.5 . . ?
C18Y C21Y H21H 109.5 . . ?
H21G C21Y H21H 109.5 . . ?
C18Y C21Y H21I 109.5 . . ?
H21G C21Y H21I 109.5 . . ?
H21H C21Y H21I 109.5 . . ?
C17A C22A C24A 108.7(7) . . ?
C17A C22A H22C 109.9 . . ?
C24A C22A H22C 109.9 . . ?
C17A C22A H22D 109.9 . . ?
C24A C22A H22D 109.9 . . ?
H22C C22A H22D 108.3 . . ?
O3A C23A C28A 118.4(7) . . ?
O3A C23A C24A 120.0(7) . . ?
C28A C23A C24A 121.6(8) . . ?
C25A C24A C23A 116.9(8) . . ?
C25A C24A C22A 122.8(8) . . ?
C23A C24A C22A 120.3(8) . . ?
C24A C25A C26A 123.3(9) . . ?
C24A C25A H25A 118.3 . . ?
C26A C25A H25A 118.3 . . ?
C27A C26A C25A 116.8(9) . . ?
C27A C26A C29A 121.2(8) . . ?
C25A C26A C29A 121.9(9) . . ?
C26A C27A C28A 123.8(8) . . ?
C26A C27A H27A 118.1 . . ?
C28A C27A H27A 118.1 . . ?
C27A C28A C23A 117.3(8) . . ?
C27A C28A C33A 124.3(7) . . ?
C23A C28A C33A 118.4(8) . . ?
C32A C29A C30A 108.0(11) . . ?
C32A C29A C31A 108.7(11) . . ?
C30A C29A C31A 108.1(11) . . ?
C32A C29A C26A 109.8(9) . . ?
C30A C29A C26A 113.6(9) . . ?
C31A C29A C26A 108.5(10) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C35A C33A C28A 117.0(8) . . ?
C35A C33A H33C 108.0 . . ?
C28A C33A H33C 108.0 . . ?
C35A C33A H33D 108.0 . . ?
C28A C33A H33D 108.0 . . ?
H33C C33A H33D 107.3 . . ?
O5A C34A C39A 120.7(6) . . ?
O5A C34A C35A 118.4(7) . . ?
C39A C34A C35A 120.8(7) . . ?
C36A C35A C34A 117.9(7) . . ?
C36A C35A C33A 121.0(7) . . ?
C34A C35A C33A 121.1(7) . . ?
C35A C36A C37A 123.0(8) . . ?
C35A C36A H36A 118.5 . . ?
C37A C36A H36A 118.5 . . ?
C38A C37A C36A 117.3(8) . . ?
C38A C37A C40A 120.6(9) . . ?
C36A C37A C40A 122.0(9) . . ?
C38A C37A C40Y 123.0(14) . . ?
C36A C37A C40Y 119.6(14) . . ?
C37A C38A C39A 122.4(8) . . ?
C37A C38A H38A 118.8 . . ?
C39A C38A H38A 118.8 . . ?
C34A C39A C38A 118.3(7) . . ?
C34A C39A C44A 121.8(7) . . ?
C38A C39A C44A 119.9(7) . . ?
C42A C40A C43A 106.9(13) . . ?
C42A C40A C41A 106.1(13) . . ?
C43A C40A C41A 113.4(17) . . ?
C42A C40A C37A 111.9(12) . . ?
C43A C40A C37A 107.9(12) . . ?
C41A C40A C37A 110.6(12) . . ?
C40A C41A H41G 109.5 . . ?
C40A C41A H41H 109.5 . . ?
H41G C41A H41H 109.5 . . ?
C40A C41A H41I 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C40A C42A H42G 109.5 . . ?
C40A C42A H42H 109.5 . . ?
H42G C42A H42H 109.5 . . ?
C40A C42A H42I 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C40A C43A H43G 109.5 . . ?
C40A C43A H43H 109.5 . . ?
H43G C43A H43H 109.5 . . ?
C40A C43A H43I 109.5 . . ?
H43G C43A H43I 109.5 . . ?
H43H C43A H43I 109.5 . . ?
C42Y C40Y C43Y 106(2) . . ?
C42Y C40Y C41Y 109(2) . . ?
C43Y C40Y C41Y 112(3) . . ?
C42Y C40Y C37A 110(3) . . ?
C43Y C40Y C37A 108(3) . . ?
C41Y C40Y C37A 111(3) . . ?
C40Y C41Y H41J 109.5 . . ?
C40Y C41Y H41K 109.5 . . ?
H41J C41Y H41K 109.5 . . ?
C40Y C41Y H41L 109.5 . . ?
H41J C41Y H41L 109.5 . . ?
H41K C41Y H41L 109.5 . . ?
C40Y C42Y H42J 109.5 . . ?
C40Y C42Y H42K 109.5 . . ?
H42J C42Y H42K 109.5 . . ?
C40Y C42Y H42L 109.5 . . ?
H42J C42Y H42L 109.5 . . ?
H42K C42Y H42L 109.5 . . ?
C40Y C43Y H43J 109.5 . . ?
C40Y C43Y H43K 109.5 . . ?
H43J C43Y H43K 109.5 . . ?
C40Y C43Y H43L 109.5 . . ?
H43J C43Y H43L 109.5 . . ?
H43K C43Y H43L 109.5 . . ?
C46A C44A C39A 112.7(7) . . ?
C46A C44A H44C 109.1 . . ?
C39A C44A H44C 109.1 . . ?
C46A C44A H44D 109.1 . . ?
C39A C44A H44D 109.1 . . ?
H44C C44A H44D 107.8 . . ?
O6A C45A C46A 118.1(8) . . ?
O6A C45A C50A 120.3(7) . . ?
C46A C45A C50A 121.5(8) . . ?
C45A C46A C47A 115.9(9) . . ?
C45A C46A C44A 121.3(8) . . ?
C47A C46A C44A 122.8(8) . . ?
C48A C47A C46A 124.1(9) . . ?
C48A C47A H47A 117.9 . . ?
C46A C47A H47A 117.9 . . ?
C47A C48A C49A 116.2(8) . . ?
C47A C48A C51A 123.1(9) . . ?
C49A C48A C51A 120.6(10) . . ?
C50A C49A C48A 123.7(10) . . ?
C50A C49A H49A 118.1 . . ?
C48A C49A H49A 118.1 . . ?
C49A C50A C45A 118.2(9) . . ?
C49A C50A C55A 120.2(9) . . ?
C45A C50A C55A 121.6(7) . . ?
C53A C51A C52A 111.3(10) . . ?
C53A C51A C48A 108.7(8) . . ?
C52A C51A C48A 112.5(10) . . ?
C53A C51A C54A 107.1(11) . . ?
C52A C51A C54A 107.5(9) . . ?
C48A C51A C54A 109.5(9) . . ?
C51A C52A H52G 109.5 . . ?
C51A C52A H52H 109.5 . . ?
H52G C52A H52H 109.5 . . ?
C51A C52A H52I 109.5 . . ?
H52G C52A H52I 109.5 . . ?
H52H C52A H52I 109.5 . . ?
C51A C53A H53G 109.5 . . ?
C51A C53A H53H 109.5 . . ?
H53G C53A H53H 109.5 . . ?
C51A C53A H53I 109.5 . . ?
H53G C53A H53I 109.5 . . ?
H53H C53A H53I 109.5 . . ?
C51A C54A H54G 109.5 . . ?
C51A C54A H54H 109.5 . . ?
H54G C54A H54H 109.5 . . ?
C51A C54A H54I 109.5 . . ?
H54G C54A H54I 109.5 . . ?
H54H C54A H54I 109.5 . . ?
C57A C55A C50A 109.1(6) . . ?
C57A C55A H55C 109.9 . . ?
C50A C55A H55C 109.9 . . ?
C57A C55A H55D 109.9 . . ?
C50A C55A H55D 109.9 . . ?
H55C C55A H55D 108.3 . . ?
C61A C56A O7A 120.7(7) . . ?
C61A C56A C57A 122.1(9) . . ?
O7A C56A C57A 117.2(7) . . ?
C58A C57A C56A 116.9(9) . . ?
C58A C57A C55A 121.3(8) . . ?
C56A C57A C55A 121.5(8) . . ?
C57A C58A C59A 123.9(9) . . ?
C57A C58A H58A 118.1 . . ?
C59A C58A H58A 118.1 . . ?
C60A C59A C58A 115.6(10) . . ?
C60A C59A C62Y 129.9(16) . . ?
C58A C59A C62Y 114.2(15) . . ?
C60A C59A C62A 117.3(13) . . ?
C58A C59A C62A 126.6(12) . . ?
C59A C60A C61A 122.9(10) . . ?
C59A C60A H60A 118.6 . . ?
C61A C60A H60A 118.6 . . ?
C56A C61A C60A 118.5(9) . . ?
C56A C61A C66A 122.1(9) . . ?
C60A C61A C66A 119.2(9) . . ?
C64A C62A C65A 110.4(16) . . ?
C64A C62A C63A 110.2(16) . . ?
C65A C62A C63A 106(2) . . ?
C64A C62A C59A 110.3(18) . . ?
C65A C62A C59A 115.7(16) . . ?
C63A C62A C59A 103.8(16) . . ?
C62A C63A H63H 109.5 . . ?
C62A C63A H63I 109.5 . . ?
H63H C63A H63I 109.5 . . ?
C62A C63A H63J 109.5 . . ?
H63H C63A H63J 109.5 . . ?
H63I C63A H63J 109.5 . . ?
C62A C64A H64H 109.5 . . ?
C62A C64A H64I 109.5 . . ?
H64H C64A H64I 109.5 . . ?
C62A C64A H64J 109.5 . . ?
H64H C64A H64J 109.5 . . ?
H64I C64A H64J 109.5 . . ?
C62A C65A H65H 109.5 . . ?
C62A C65A H65I 109.5 . . ?
H65H C65A H65I 109.5 . . ?
C62A C65A H65J 109.5 . . ?
H65H C65A H65J 109.5 . . ?
H65I C65A H65J 109.5 . . ?
C59A C62Y C63Y 109(3) . . ?
C59A C62Y C65Y 103(2) . . ?
C63Y C62Y C65Y 107(3) . . ?
C59A C62Y C64Y 116(2) . . ?
C63Y C62Y C64Y 111(2) . . ?
C65Y C62Y C64Y 111(2) . . ?
C62Y C63Y H63K 109.5 . . ?
C62Y C63Y H63L 109.5 . . ?
H63K C63Y H63L 109.5 . . ?
C62Y C63Y H63M 109.5 . . ?
H63K C63Y H63M 109.5 . . ?
H63L C63Y H63M 109.5 . . ?
C62Y C64Y H64K 109.5 . . ?
C62Y C64Y H64L 109.5 . . ?
H64K C64Y H64L 109.5 . . ?
C62Y C64Y H64M 109.5 . . ?
H64K C64Y H64M 109.5 . . ?
H64L C64Y H64M 109.5 . . ?
C62Y C65Y H65K 109.5 . . ?
C62Y C65Y H65L 109.5 . . ?
H65K C65Y H65L 109.5 . . ?
C62Y C65Y H65M 109.5 . . ?
H65K C65Y H65M 109.5 . . ?
H65L C65Y H65M 109.5 . . ?
C2A C66A C61A 118.1(8) . . ?
C2A C66A H66C 107.8 . . ?
C61A C66A H66C 107.8 . . ?
C2A C66A H66D 107.8 . . ?
C61A C66A H66D 107.8 . . ?
H66C C66A H66D 107.1 . . ?
C67A N1A Ti2A 174.5(7) . . ?
N1A C67A C68A 170.8(11) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
N2 C69 C70 178(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 C72 177.0(16) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 N4 Ti1A 159.8(18) . . ?
N4 C73 C74 165(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 N5 Ti2A 164.3(10) . . ?
N5 C75 C76 174.3(16) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N6 C77 C78 172(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N7 C79 C80 164(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 N8 Ti2 149.3(14) . . ?
N8 C81 C82 174.9(18) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.775(5) . ?
Ti1 O3 1.797(5) . ?
Ti1 O2 2.077(5) . ?
Ti1 O4 2.173(6) . ?
Ti1 Cl1 2.320(3) . ?
Ti1 Cl2 2.325(3) . ?
Ti2 O5 1.783(5) . ?
Ti2 O7 1.815(5) . ?
Ti2 O6 1.917(5) . ?
Ti2 N1 2.244(6) . ?
Ti2 N8 2.300(7) . ?
Ti2 Cl3 2.358(2) . ?
O1 C1 1.344(9) . ?
O2 C12 1.405(8) . ?
O2 H2 0.9500 . ?
O3 C23 1.351(8) . ?
O5 C34 1.344(9) . ?
O6 C45 1.363(9) . ?
O7 C56 1.348(8) . ?
C1 C2 1.395(10) . ?
C1 C6 1.398(10) . ?
C2 C3 1.365(11) . ?
C2 C66 1.524(11) . ?
C3 C4 1.398(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(13) . ?
C4 C7 1.579(19) . ?
C4 C7X 1.64(3) . ?
C5 C6 1.362(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.509(10) . ?
C7 C8 1.501(19) . ?
C7 C10 1.52(2) . ?
C7 C9 1.55(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7X C10X 1.50(2) . ?
C7X C8X 1.51(2) . ?
C7X C9X 1.54(3) . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.511(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.377(10) . ?
C12 C17 1.400(10) . ?
C13 C14 1.394(10) . ?
C14 C15 1.401(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(11) . ?
C15 C18 1.536(11) . ?
C16 C17 1.401(11) . ?
C16 H16 0.9500 . ?
C17 C22 1.519(11) . ?
C18 C20 1.511(13) . ?
C18 C21 1.526(12) . ?
C18 C19 1.537(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.541(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.398(10) . ?
C23 C28 1.412(10) . ?
C24 C25 1.396(10) . ?
C25 C26 1.409(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(12) . ?
C26 C29 1.540(12) . ?
C27 C28 1.380(11) . ?
C27 H27 0.9500 . ?
C28 C33 1.531(11) . ?
C29 C30 1.517(16) . ?
C29 C31 1.533(15) . ?
C29 C32 1.588(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.498(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.406(11) . ?
C34 C35 1.413(11) . ?
C35 C36 1.374(13) . ?
C36 C37 1.379(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(15) . ?
C37 C40 1.519(14) . ?
C37 C40X 1.594(19) . ?
C38 C39 1.380(12) . ?
C38 H38 0.9500 . ?
C39 C44 1.516(11) . ?
C40 C42 1.44(2) . ?
C40 C41 1.560(19) . ?
C40 C43 1.57(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40X C42X 1.46(3) . ?
C40X C43X 1.57(2) . ?
C40X C41X 1.58(2) . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.499(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.398(11) . ?
C45 C50 1.425(11) . ?
C46 C47 1.376(11) . ?
C47 C48 1.439(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.352(14) . ?
C48 C51 1.52(2) . ?
C48 C51X 1.55(4) . ?
C49 C50 1.385(12) . ?
C49 H49 0.9500 . ?
C50 C55 1.498(12) . ?
C51 C53 1.54(2) . ?
C51 C52 1.535(16) . ?
C51 C54 1.542(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51X C53X 1.54(3) . ?
C51X C52X 1.54(2) . ?
C51X C54X 1.540(19) . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.511(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.393(10) . ?
C56 C61 1.406(10) . ?
C57 C58 1.371(12) . ?
C58 C59 1.390(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(13) . ?
C59 C62 1.57(2) . ?
C59 C62X 1.69(3) . ?
C60 C61 1.370(11) . ?
C60 H60 0.9500 . ?
C61 C66 1.474(11) . ?
C62 C63 1.463(18) . ?
C62 C65 1.47(2) . ?
C62 C64 1.54(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C62X C63X 1.46(2) . ?
C62X C65X 1.47(2) . ?
C62X C64X 1.55(4) . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N1 C67 1.084(8) . ?
C67 C68 1.472(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Ti1A O3A 1.785(7) . ?
Ti1A O1A 1.792(6) . ?
Ti1A O2A 2.079(5) . ?
Ti1A N4 2.160(11) . ?
Ti1A Cl2Y 2.298(11) . ?
Ti1A Cl2A 2.317(6) . ?
Ti1A Cl1A 2.334(3) . ?
Ti2A O7A 1.784(6) . ?
Ti2A O5A 1.808(5) . ?
Ti2A O6A 1.927(5) . ?
Ti2A N1A 2.197(6) . ?
Ti2A N5 2.289(6) . ?
Ti2A Cl4A 2.393(2) . ?
O1A C1A 1.357(10) . ?
O2A C12A 1.379(9) . ?
O2A H2A 0.9500 . ?
O3A C23A 1.355(10) . ?
O5A C34A 1.362(9) . ?
O6A C45A 1.375(9) . ?
O7A C56A 1.367(10) . ?
C1A C2A 1.392(11) . ?
C1A C6A 1.408(13) . ?
C2A C3A 1.374(13) . ?
C2A C66A 1.493(14) . ?
C3A C4A 1.378(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.415(14) . ?
C4A C7A 1.527(16) . ?
C4A C7Y 1.572(19) . ?
C5A C6A 1.377(13) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.498(12) . ?
C7A C8A 1.526(13) . ?
C7A C10A 1.536(12) . ?
C7A C9A 1.546(15) . ?
C8A H8G 0.9800 . ?
C8A H8H 0.9800 . ?
C8A H8I 0.9800 . ?
C9A H9G 0.9800 . ?
C9A H9H 0.9800 . ?
C9A H9I 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
C7Y C8Y 1.543(14) . ?
C7Y C10Y 1.546(13) . ?
C7Y C9Y 1.556(16) . ?
C8Y H8J 0.9800 . ?
C8Y H8K 0.9800 . ?
C8Y H8L 0.9800 . ?
C9Y H9J 0.9800 . ?
C9Y H9K 0.9800 . ?
C9Y H9L 0.9800 . ?
C10Y H10J 0.9800 . ?
C10Y H10K 0.9800 . ?
C10Y H10L 0.9800 . ?
C11A C13A 1.509(15) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.395(14) . ?
C12A C17A 1.401(13) . ?
C13A C14A 1.383(13) . ?
C14A C15A 1.377(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.400(17) . ?
C15A C18A 1.525(16) . ?
C15A C18Y 1.68(4) . ?
C16A C17A 1.372(13) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.505(14) . ?
C18A C20A 1.449(18) . ?
C18A C21A 1.473(15) . ?
C18A C19A 1.551(17) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C18Y C20Y 1.46(2) . ?
C18Y C21Y 1.506(19) . ?
C18Y C19Y 1.52(2) . ?
C19Y H19G 0.9800 . ?
C19Y H19H 0.9800 . ?
C19Y H19I 0.9800 . ?
C20Y H20G 0.9800 . ?
C20Y H20H 0.9800 . ?
C20Y H20I 0.9800 . ?
C21Y H21G 0.9800 . ?
C21Y H21H 0.9800 . ?
C21Y H21I 0.9800 . ?
C22A C24A 1.517(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C28A 1.403(11) . ?
C23A C24A 1.405(12) . ?
C24A C25A 1.379(13) . ?
C25A C26A 1.393(12) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.369(12) . ?
C26A C29A 1.545(14) . ?
C27A C28A 1.374(12) . ?
C27A H27A 0.9500 . ?
C28A C33A 1.501(11) . ?
C29A C32A 1.490(14) . ?
C29A C30A 1.513(16) . ?
C29A C31A 1.514(18) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C35A 1.492(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C39A 1.378(11) . ?
C34A C35A 1.416(10) . ?
C35A C36A 1.381(12) . ?
C36A C37A 1.385(12) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.383(12) . ?
C37A C40A 1.55(2) . ?
C37A C40Y 1.57(4) . ?
C38A C39A 1.405(12) . ?
C38A H38A 0.9500 . ?
C39A C44A 1.533(10) . ?
C40A C42A 1.51(2) . ?
C40A C43A 1.517(16) . ?
C40A C41A 1.526(16) . ?
C41A H41G 0.9800 . ?
C41A H41H 0.9800 . ?
C41A H41I 0.9800 . ?
C42A H42G 0.9800 . ?
C42A H42H 0.9800 . ?
C42A H42I 0.9800 . ?
C43A H43G 0.9800 . ?
C43A H43H 0.9800 . ?
C43A H43I 0.9800 . ?
C40Y C42Y 1.51(3) . ?
C40Y C43Y 1.51(2) . ?
C40Y C41Y 1.522(19) . ?
C41Y H41J 0.9800 . ?
C41Y H41K 0.9800 . ?
C41Y H41L 0.9800 . ?
C42Y H42J 0.9800 . ?
C42Y H42K 0.9800 . ?
C42Y H42L 0.9800 . ?
C43Y H43J 0.9800 . ?
C43Y H43K 0.9800 . ?
C43Y H43L 0.9800 . ?
C44A C46A 1.470(13) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.401(12) . ?
C45A C50A 1.406(13) . ?
C46A C47A 1.436(12) . ?
C47A C48A 1.376(14) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.390(13) . ?
C48A C51A 1.533(13) . ?
C49A C50A 1.382(11) . ?
C49A H49A 0.9500 . ?
C50A C55A 1.520(12) . ?
C51A C53A 1.505(14) . ?
C51A C52A 1.509(15) . ?
C51A C54A 1.580(18) . ?
C52A H52G 0.9800 . ?
C52A H52H 0.9800 . ?
C52A H52I 0.9800 . ?
C53A H53G 0.9800 . ?
C53A H53H 0.9800 . ?
C53A H53I 0.9800 . ?
C54A H54G 0.9800 . ?
C54A H54H 0.9800 . ?
C54A H54I 0.9800 . ?
C55A C57A 1.497(12) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C61A 1.352(12) . ?
C56A C57A 1.401(11) . ?
C57A C58A 1.381(13) . ?
C58A C59A 1.390(15) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.387(15) . ?
C59A C62Y 1.51(4) . ?
C59A C62A 1.58(3) . ?
C60A C61A 1.394(14) . ?
C60A H60A 0.9500 . ?
C61A C66A 1.520(13) . ?
C62A C64A 1.55(3) . ?
C62A C65A 1.55(2) . ?
C62A C63A 1.56(2) . ?
C63A H63H 0.9800 . ?
C63A H63I 0.9800 . ?
C63A H63J 0.9800 . ?
C64A H64H 0.9800 . ?
C64A H64I 0.9800 . ?
C64A H64J 0.9800 . ?
C65A H65H 0.9800 . ?
C65A H65I 0.9800 . ?
C65A H65J 0.9800 . ?
C62Y C63Y 1.56(2) . ?
C62Y C65Y 1.56(2) . ?
C62Y C64Y 1.56(3) . ?
C63Y H63K 0.9800 . ?
C63Y H63L 0.9800 . ?
C63Y H63M 0.9800 . ?
C64Y H64K 0.9800 . ?
C64Y H64L 0.9800 . ?
C64Y H64M 0.9800 . ?
C65Y H65K 0.9800 . ?
C65Y H65L 0.9800 . ?
C65Y H65M 0.9800 . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
N1A C67A 1.084(8) . ?
C67A C68A 1.489(10) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
N2 C69 1.177(12) . ?
C69 C70 1.430(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N3 C71 1.171(12) . ?
C71 C72 1.416(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N4 C73 0.986(11) . ?
C73 C74 1.533(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N5 C75 0.968(9) . ?
C75 C76 1.537(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N6 C77 1.225(15) . ?
C77 C78 1.486(16) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N7 C79 1.216(16) . ?
C79 C80 1.432(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N8 C81 1.023(10) . ?
C81 C82 1.522(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl4A 0.95 2.85 3.599(5) 136.4 1_565 yes
O2 H2 O6A 0.95 1.74 2.552(6) 141.9 1_565 yes
C68 H68B O3 0.98 2.54 3.403(11) 146.7 . yes
O2A H2A O6 0.95 1.70 2.549(6) 146.5 . yes
C70 H70C Cl2A 0.98 2.79 3.666(11) 148.9 . yes
C70 H70C Cl2Y 0.98 2.97 3.84(2) 148.0 . yes
C72 H72C Cl2 0.98 2.98 3.687(10) 130.0 . yes
C76 H76C Cl1 0.98 2.79 3.407(19) 121.2 1_545 yes
C78 H78B Cl2 0.98 2.90 3.48(2) 119.4 . yes
C80 H80C Cl1A 0.98 2.86 3.74(3) 149.4 1_455 yes
C82 H82A Cl1A 0.98 2.69 3.37(2) 126.8 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 O3 C23 -166.7(14) . . . . ?
O2 Ti1 O3 C23 -75.0(14) . . . . ?
O4 Ti1 O3 C23 7.5(15) . . . . ?
Cl1 Ti1 O3 C23 -34(2) . . . . ?
Cl2 Ti1 O3 C23 94.0(14) . . . . ?
O7 Ti2 O5 C34 -113(2) . . . . ?
O6 Ti2 O5 C34 -19(2) . . . . ?
N1 Ti2 O5 C34 158(2) . . . . ?
Cl3 Ti2 O5 C34 71(2) . . . . ?
O5 Ti2 O7 C56 156.1(16) . . . . ?
O6 Ti2 O7 C56 57.7(16) . . . . ?
N1 Ti2 O7 C56 -114.9(16) . . . . ?
N8 Ti2 O7 C56 -31.1(16) . . . . ?
Cl3 Ti2 O7 C56 -39(2) . . . . ?
O1 C1 C2 C3 178.3(8) . . . . ?
C6 C1 C2 C3 -2.8(11) . . . . ?
O1 C1 C2 C66 -2.0(10) . . . . ?
C6 C1 C2 C66 177.0(7) . . . . ?
C1 C2 C3 C4 3.8(16) . . . . ?
C66 C2 C3 C4 -175.9(11) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C3 C4 C7 158.6(14) . . . . ?
C2 C3 C4 C7X -152.5(18) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C7 C4 C5 C6 -161.7(14) . . . . ?
C7X C4 C5 C6 148.2(18) . . . . ?
C4 C5 C6 C1 0.7(16) . . . . ?
C4 C5 C6 C11 -179.7(11) . . . . ?
O1 C1 C6 C5 179.5(8) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
O1 C1 C6 C11 -0.1(10) . . . . ?
C2 C1 C6 C11 -179.1(7) . . . . ?
C5 C4 C7 C8 -171.0(17) . . . . ?
C3 C4 C7 C8 28(3) . . . . ?
C5 C4 C7 C10 64(2) . . . . ?
C3 C4 C7 C10 -97(2) . . . . ?
C5 C4 C7 C9 -53.5(19) . . . . ?
C3 C4 C7 C9 145.4(15) . . . . ?
C5 C4 C7X C10X 97(3) . . . . ?
C3 C4 C7X C10X -114(2) . . . . ?
C5 C4 C7X C8X -148(3) . . . . ?
C3 C4 C7X C8X 1(3) . . . . ?
C5 C4 C7X C9X -14(3) . . . . ?
C3 C4 C7X C9X 135(2) . . . . ?
C5 C6 C11 C13 108.8(9) . . . . ?
C1 C6 C11 C13 -71.5(9) . . . . ?
Ti1 O2 C12 C13 -85.9(6) . . . . ?
Ti1 O2 C12 C17 91.4(6) . . . . ?
C17 C12 C13 C14 6.6(10) . . . . ?
O2 C12 C13 C14 -176.3(6) . . . . ?
C17 C12 C13 C11 -172.1(6) . . . . ?
O2 C12 C13 C11 5.1(10) . . . . ?
C6 C11 C13 C12 103.0(8) . . . . ?
C6 C11 C13 C14 -75.7(8) . . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C11 C13 C14 C15 176.8(6) . . . . ?
C13 C14 C15 C16 -2.2(10) . . . . ?
C13 C14 C15 C18 174.9(7) . . . . ?
C14 C15 C16 C17 2.0(10) . . . . ?
C18 C15 C16 C17 -175.1(7) . . . . ?
C13 C12 C17 C16 -6.7(9) . . . . ?
O2 C12 C17 C16 176.1(6) . . . . ?
C13 C12 C17 C22 177.2(6) . . . . ?
O2 C12 C17 C22 0.0(9) . . . . ?
C15 C16 C17 C12 2.3(10) . . . . ?
C15 C16 C17 C22 178.3(6) . . . . ?
C16 C15 C18 C20 73.3(9) . . . . ?
C14 C15 C18 C20 -103.7(9) . . . . ?
C16 C15 C18 C21 -45.1(11) . . . . ?
C14 C15 C18 C21 138.0(8) . . . . ?
C16 C15 C18 C19 -168.7(7) . . . . ?
C14 C15 C18 C19 14.3(10) . . . . ?
C12 C17 C22 C24 -99.9(7) . . . . ?
C16 C17 C22 C24 84.3(8) . . . . ?
Ti1 O3 C23 C24 65.0(17) . . . . ?
Ti1 O3 C23 C28 -114.1(13) . . . . ?
O3 C23 C24 C25 -177.9(7) . . . . ?
C28 C23 C24 C25 1.2(11) . . . . ?
O3 C23 C24 C22 1.2(11) . . . . ?
C28 C23 C24 C22 -179.7(7) . . . . ?
C17 C22 C24 C25 -122.4(7) . . . . ?
C17 C22 C24 C23 58.5(10) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
C22 C24 C25 C26 -179.8(7) . . . . ?
C24 C25 C26 C27 -0.8(12) . . . . ?
C24 C25 C26 C29 178.1(7) . . . . ?
C25 C26 C27 C28 2.0(12) . . . . ?
C29 C26 C27 C28 -176.9(8) . . . . ?
C26 C27 C28 C23 -1.5(12) . . . . ?
C26 C27 C28 C33 178.5(8) . . . . ?
O3 C23 C28 C27 179.0(7) . . . . ?
C24 C23 C28 C27 -0.1(11) . . . . ?
O3 C23 C28 C33 -1.0(10) . . . . ?
C24 C23 C28 C33 179.9(7) . . . . ?
C27 C26 C29 C30 173.7(9) . . . . ?
C25 C26 C29 C30 -5.2(13) . . . . ?
C27 C26 C29 C31 50.8(12) . . . . ?
C25 C26 C29 C31 -128.1(10) . . . . ?
C27 C26 C29 C32 -64.2(12) . . . . ?
C25 C26 C29 C32 116.9(10) . . . . ?
C27 C28 C33 C35 -7.8(12) . . . . ?
C23 C28 C33 C35 172.2(7) . . . . ?
Ti2 O5 C34 C39 7(3) . . . . ?
Ti2 O5 C34 C35 -175.5(18) . . . . ?
O5 C34 C35 C36 -179.8(10) . . . . ?
C39 C34 C35 C36 -2.5(14) . . . . ?
O5 C34 C35 C33 -4.9(12) . . . . ?
C39 C34 C35 C33 172.4(8) . . . . ?
C28 C33 C35 C36 -62.3(13) . . . . ?
C28 C33 C35 C34 123.0(9) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C33 C35 C36 C37 -173.8(14) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C35 C36 C37 C40 167.8(15) . . . . ?
C35 C36 C37 C40X -149(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C40 C37 C38 C39 -168.8(15) . . . . ?
C40X C37 C38 C39 150.8(18) . . . . ?
C37 C38 C39 C34 1.0(19) . . . . ?
C37 C38 C39 C44 179.0(13) . . . . ?
O5 C34 C39 C38 178.8(9) . . . . ?
C35 C34 C39 C38 1.5(13) . . . . ?
O5 C34 C39 C44 0.8(12) . . . . ?
C35 C34 C39 C44 -176.5(8) . . . . ?
C36 C37 C40 C42 176.5(17) . . . . ?
C38 C37 C40 C42 -17(2) . . . . ?
C36 C37 C40 C41 60(2) . . . . ?
C38 C37 C40 C41 -133.8(18) . . . . ?
C36 C37 C40 C43 -56(2) . . . . ?
C38 C37 C40 C43 111(2) . . . . ?
C36 C37 C40X C42X 160(3) . . . . ?
C38 C37 C40X C42X 9(3) . . . . ?
C36 C37 C40X C43X -87(3) . . . . ?
C38 C37 C40X C43X 122(2) . . . . ?
C36 C37 C40X C41X 27(4) . . . . ?
C38 C37 C40X C41X -123(3) . . . . ?
C38 C39 C44 C46 -108.7(11) . . . . ?
C34 C39 C44 C46 69.2(10) . . . . ?
Ti2 O6 C45 C46 87.5(7) . . . . ?
Ti2 O6 C45 C50 -92.3(6) . . . . ?
O6 C45 C46 C47 175.9(6) . . . . ?
C50 C45 C46 C47 -4.4(10) . . . . ?
O6 C45 C46 C44 -3.4(10) . . . . ?
C50 C45 C46 C44 176.4(6) . . . . ?
C39 C44 C46 C47 77.4(9) . . . . ?
C39 C44 C46 C45 -103.4(8) . . . . ?
C45 C46 C47 C48 3.1(11) . . . . ?
C44 C46 C47 C48 -177.7(7) . . . . ?
C46 C47 C48 C49 -1.6(11) . . . . ?
C46 C47 C48 C51 -174.1(9) . . . . ?
C46 C47 C48 C51X 174.1(14) . . . . ?
C47 C48 C49 C50 1.3(12) . . . . ?
C51 C48 C49 C50 173.6(10) . . . . ?
C51X C48 C49 C50 -174.7(14) . . . . ?
C48 C49 C50 C45 -2.6(11) . . . . ?
C48 C49 C50 C55 176.7(7) . . . . ?
O6 C45 C50 C49 -176.1(6) . . . . ?
C46 C45 C50 C49 4.1(10) . . . . ?
O6 C45 C50 C55 4.6(9) . . . . ?
C46 C45 C50 C55 -175.1(6) . . . . ?
C49 C48 C51 C53 3.9(18) . . . . ?
C47 C48 C51 C53 175.9(12) . . . . ?
C49 C48 C51 C52 120.8(15) . . . . ?
C47 C48 C51 C52 -67.2(18) . . . . ?
C49 C48 C51 C54 -116.0(16) . . . . ?
C47 C48 C51 C54 56.1(17) . . . . ?
C49 C48 C51X C53X -61(2) . . . . ?
C47 C48 C51X C53X 123.2(17) . . . . ?
C49 C48 C51X C52X 58(3) . . . . ?
C47 C48 C51X C52X -118(2) . . . . ?
C49 C48 C51X C54X -175.6(17) . . . . ?
C47 C48 C51X C54X 9(3) . . . . ?
C49 C50 C55 C57 -76.6(9) . . . . ?
C45 C50 C55 C57 102.6(8) . . . . ?
Ti2 O7 C56 C57 -43(2) . . . . ?
Ti2 O7 C56 C61 139.7(13) . . . . ?
O7 C56 C57 C58 -178.2(9) . . . . ?
C61 C56 C57 C58 -0.7(14) . . . . ?
O7 C56 C57 C55 -0.3(13) . . . . ?
C61 C56 C57 C55 177.2(8) . . . . ?
C50 C55 C57 C58 113.0(10) . . . . ?
C50 C55 C57 C56 -64.9(11) . . . . ?
C56 C57 C58 C59 0.0(19) . . . . ?
C55 C57 C58 C59 -177.9(13) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C57 C58 C59 C62 -155.3(16) . . . . ?
C57 C58 C59 C62X 152.8(18) . . . . ?
C58 C59 C60 C61 -2(2) . . . . ?
C62 C59 C60 C61 152.5(16) . . . . ?
C62X C59 C60 C61 -153.6(18) . . . . ?
C59 C60 C61 C56 1.0(18) . . . . ?
C59 C60 C61 C66 178.0(13) . . . . ?
O7 C56 C61 C60 177.8(9) . . . . ?
C57 C56 C61 C60 0.2(13) . . . . ?
O7 C56 C61 C66 0.8(12) . . . . ?
C57 C56 C61 C66 -176.7(8) . . . . ?
C60 C59 C62 C63 24(3) . . . . ?
C58 C59 C62 C63 178.2(19) . . . . ?
C60 C59 C62 C65 -111(2) . . . . ?
C58 C59 C62 C65 44(3) . . . . ?
C60 C59 C62 C64 137.2(18) . . . . ?
C58 C59 C62 C64 -68.3(19) . . . . ?
C60 C59 C62X C63X -8(3) . . . . ?
C58 C59 C62X C63X -159(3) . . . . ?
C60 C59 C62X C65X -137(2) . . . . ?
C58 C59 C62X C65X 72(3) . . . . ?
C60 C59 C62X C64X 113(2) . . . . ?
C58 C59 C62X C64X -39(3) . . . . ?
C60 C61 C66 C2 63.7(12) . . . . ?
C56 C61 C66 C2 -119.4(8) . . . . ?
C3 C2 C66 C61 13.9(12) . . . . ?
C1 C2 C66 C61 -165.8(7) . . . . ?
O3A Ti1A O1A C1A 173(2) . . . . ?
O2A Ti1A O1A C1A 82(2) . . . . ?
N4 Ti1A O1A C1A 1(2) . . . . ?
Cl2Y Ti1A O1A C1A -77(2) . . . . ?
Cl2A Ti1A O1A C1A -91(2) . . . . ?
Cl1A Ti1A O1A C1A 32(3) . . . . ?
O1A Ti1A O3A C23A -30.8(18) . . . . ?
O2A Ti1A O3A C23A 56.4(18) . . . . ?
Cl2Y Ti1A O3A C23A -117(2) . . . . ?
Cl2A Ti1A O3A C23A -129.4(19) . . . . ?
Cl1A Ti1A O3A C23A 142.1(18) . . . . ?
O7A Ti2A O5A C34A -166.7(11) . . . . ?
O6A Ti2A O5A C34A -69.9(12) . . . . ?
N1A Ti2A O5A C34A 102.9(12) . . . . ?
N5 Ti2A O5A C34A 20.4(11) . . . . ?
Cl4A Ti2A O5A C34A 16.2(17) . . . . ?
O5A Ti2A O7A C56A 50.3(16) . . . . ?
O6A Ti2A O7A C56A -42.8(16) . . . . ?
N1A Ti2A O7A C56A 141.7(16) . . . . ?
Cl4A Ti2A O7A C56A -130.3(16) . . . . ?
Ti1A O1A C1A C2A 121.4(18) . . . . ?
Ti1A O1A C1A C6A -63(2) . . . . ?
O1A C1A C2A C3A 175.2(9) . . . . ?
C6A C1A C2A C3A -0.2(14) . . . . ?
O1A C1A C2A C66A -1.9(13) . . . . ?
C6A C1A C2A C66A -177.3(9) . . . . ?
C1A C2A C3A C4A -0.7(17) . . . . ?
C66A C2A C3A C4A 176.2(12) . . . . ?
C2A C3A C4A C5A 0.6(19) . . . . ?
C2A C3A C4A C7A 171.0(16) . . . . ?
C2A C3A C4A C7Y -159(3) . . . . ?
C3A C4A C5A C6A 0.5(19) . . . . ?
C7A C4A C5A C6A -169.6(17) . . . . ?
C7Y C4A C5A C6A 165(2) . . . . ?
C4A C5A C6A C1A -1.3(17) . . . . ?
C4A C5A C6A C11A -175.6(11) . . . . ?
O1A C1A C6A C5A -174.3(9) . . . . ?
C2A C1A C6A C5A 1.2(14) . . . . ?
O1A C1A C6A C11A 0.0(14) . . . . ?
C2A C1A C6A C11A 175.5(9) . . . . ?
C3A C4A C7A C8A -122.8(18) . . . . ?
C5A C4A C7A C8A 47(3) . . . . ?
C3A C4A C7A C10A 8(3) . . . . ?
C5A C4A C7A C10A 177.4(17) . . . . ?
C3A C4A C7A C9A 121.5(16) . . . . ?
C5A C4A C7A C9A -68.7(19) . . . . ?
C3A C4A C7Y C8Y -122(3) . . . . ?
C5A C4A C7Y C8Y 78(3) . . . . ?
C3A C4A C7Y C10Y -4(5) . . . . ?
C5A C4A C7Y C10Y -165(3) . . . . ?
C3A C4A C7Y C9Y 120(3) . . . . ?
C5A C4A C7Y C9Y -41(4) . . . . ?
C5A C6A C11A C13A 105.5(11) . . . . ?
C1A C6A C11A C13A -68.5(12) . . . . ?
Ti1A O2A C12A C13A -91.0(7) . . . . ?
Ti1A O2A C12A C17A 87.6(8) . . . . ?
O2A C12A C13A C14A -176.2(7) . . . . ?
C17A C12A C13A C14A 5.2(11) . . . . ?
O2A C12A C13A C11A 10.0(10) . . . . ?
C17A C12A C13A C11A -168.6(7) . . . . ?
C6A C11A C13A C14A -72.8(10) . . . . ?
C6A C11A C13A C12A 100.7(9) . . . . ?
C12A C13A C14A C15A -0.2(12) . . . . ?
C11A C13A C14A C15A 173.5(8) . . . . ?
C13A C14A C15A C16A -2.3(13) . . . . ?
C13A C14A C15A C18A 173.9(9) . . . . ?
C13A C14A C15A C18Y 175.0(13) . . . . ?
C14A C15A C16A C17A -0.2(13) . . . . ?
C18A C15A C16A C17A -176.7(8) . . . . ?
C18Y C15A C16A C17A -175(3) . . . . ?
C15A C16A C17A C12A 5.0(12) . . . . ?
C15A C16A C17A C22A -175.2(8) . . . . ?
O2A C12A C17A C16A 173.9(7) . . . . ?
C13A C12A C17A C16A -7.6(11) . . . . ?
O2A C12A C17A C22A -5.9(11) . . . . ?
C13A C12A C17A C22A 172.6(7) . . . . ?
C14A C15A C18A C20A -110.2(15) . . . . ?
C16A C15A C18A C20A 66.0(15) . . . . ?
C14A C15A C18A C21A 116.7(15) . . . . ?
C16A C15A C18A C21A -67.1(16) . . . . ?
C14A C15A C18A C19A 6.0(16) . . . . ?
C16A C15A C18A C19A -177.8(11) . . . . ?
C14A C15A C18Y C20Y -121.0(17) . . . . ?
C16A C15A C18Y C20Y 54(3) . . . . ?
C14A C15A C18Y C21Y 126.1(18) . . . . ?
C16A C15A C18Y C21Y -59(4) . . . . ?
C14A C15A C18Y C19Y 12(3) . . . . ?
C16A C15A C18Y C19Y -173(3) . . . . ?
C16A C17A C22A C24A 79.7(9) . . . . ?
C12A C17A C22A C24A -100.5(9) . . . . ?
Ti1A O3A C23A C28A 112.6(18) . . . . ?
Ti1A O3A C23A C24A -65(2) . . . . ?
O3A C23A C24A C25A 175.1(8) . . . . ?
C28A C23A C24A C25A -2.7(13) . . . . ?
O3A C23A C24A C22A -4.8(12) . . . . ?
C28A C23A C24A C22A 177.4(8) . . . . ?
C17A C22A C24A C25A -97.8(10) . . . . ?
C17A C22A C24A C23A 82.1(11) . . . . ?
C23A C24A C25A C26A -1.3(14) . . . . ?
C22A C24A C25A C26A 178.6(9) . . . . ?
C24A C25A C26A C27A 4.7(14) . . . . ?
C24A C25A C26A C29A -178.0(9) . . . . ?
C25A C26A C27A C28A -4.5(13) . . . . ?
C29A C26A C27A C28A 178.3(8) . . . . ?
C26A C27A C28A C23A 0.8(12) . . . . ?
C26A C27A C28A C33A -179.5(8) . . . . ?
O3A C23A C28A C27A -174.9(7) . . . . ?
C24A C23A C28A C27A 3.0(12) . . . . ?
O3A C23A C28A C33A 5.4(11) . . . . ?
C24A C23A C28A C33A -176.7(7) . . . . ?
C27A C26A C29A C32A -56.2(13) . . . . ?
C25A C26A C29A C32A 126.7(11) . . . . ?
C27A C26A C29A C30A -177.3(10) . . . . ?
C25A C26A C29A C30A 5.5(14) . . . . ?
C27A C26A C29A C31A 62.4(12) . . . . ?
C25A C26A C29A C31A -114.7(11) . . . . ?
C27A C28A C33A C35A -24.4(11) . . . . ?
C23A C28A C33A C35A 155.3(7) . . . . ?
Ti2A O5A C34A C39A 53.6(16) . . . . ?
Ti2A O5A C34A C35A -129.3(10) . . . . ?
O5A C34A C35A C36A 178.6(8) . . . . ?
C39A C34A C35A C36A -4.3(13) . . . . ?
O5A C34A C35A C33A -3.3(12) . . . . ?
C39A C34A C35A C33A 173.8(8) . . . . ?
C28A C33A C35A C36A -74.3(11) . . . . ?
C28A C33A C35A C34A 107.7(9) . . . . ?
C34A C35A C36A C37A 3.3(15) . . . . ?
C33A C35A C36A C37A -174.7(10) . . . . ?
C35A C36A C37A C38A -1.8(16) . . . . ?
C35A C36A C37A C40A -177.2(11) . . . . ?
C35A C36A C37A C40Y 173.8(19) . . . . ?
C36A C37A C38A C39A 1.1(16) . . . . ?
C40A C37A C38A C39A 176.6(11) . . . . ?
C40Y C37A C38A C39A -174(2) . . . . ?
O5A C34A C39A C38A -179.3(8) . . . . ?
C35A C34A C39A C38A 3.7(13) . . . . ?
O5A C34A C39A C44A 2.4(13) . . . . ?
C35A C34A C39A C44A -174.7(8) . . . . ?
C37A C38A C39A C34A -2.1(15) . . . . ?
C37A C38A C39A C44A 176.3(10) . . . . ?
C38A C37A C40A C42A 34.2(17) . . . . ?
C36A C37A C40A C42A -150.5(12) . . . . ?
C38A C37A C40A C43A -83.1(16) . . . . ?
C36A C37A C40A C43A 92.2(15) . . . . ?
C38A C37A C40A C41A 152.2(15) . . . . ?
C36A C37A C40A C41A -32.4(19) . . . . ?
C38A C37A C40Y C42Y 82(2) . . . . ?
C36A C37A C40Y C42Y -93(2) . . . . ?
C38A C37A C40Y C43Y -33(3) . . . . ?
C36A C37A C40Y C43Y 151(2) . . . . ?
C38A C37A C40Y C41Y -157(2) . . . . ?
C36A C37A C40Y C41Y 28(3) . . . . ?
C34A C39A C44A C46A 58.9(11) . . . . ?
C38A C39A C44A C46A -119.5(9) . . . . ?
Ti2A O6A C45A C46A 89.7(7) . . . . ?
Ti2A O6A C45A C50A -86.9(7) . . . . ?
O6A C45A C46A C47A 177.9(6) . . . . ?
C50A C45A C46A C47A -5.6(10) . . . . ?
O6A C45A C46A C44A -1.9(10) . . . . ?
C50A C45A C46A C44A 174.7(7) . . . . ?
C39A C44A C46A C45A -101.5(8) . . . . ?
C39A C44A C46A C47A 78.8(9) . . . . ?
C45A C46A C47A C48A 1.8(11) . . . . ?
C44A C46A C47A C48A -178.4(8) . . . . ?
C46A C47A C48A C49A 0.2(12) . . . . ?
C46A C47A C48A C51A -176.8(8) . . . . ?
C47A C48A C49A C50A 1.5(12) . . . . ?
C51A C48A C49A C50A 178.6(8) . . . . ?
C48A C49A C50A C45A -5.1(11) . . . . ?
C48A C49A C50A C55A 173.4(7) . . . . ?
O6A C45A C50A C49A -176.3(6) . . . . ?
C46A C45A C50A C49A 7.2(10) . . . . ?
O6A C45A C50A C55A 5.2(10) . . . . ?
C46A C45A C50A C55A -171.2(6) . . . . ?
C47A C48A C51A C53A 114.0(11) . . . . ?
C49A C48A C51A C53A -62.9(13) . . . . ?
C47A C48A C51A C52A -9.8(13) . . . . ?
C49A C48A C51A C52A 173.3(8) . . . . ?
C47A C48A C51A C54A -129.4(11) . . . . ?
C49A C48A C51A C54A 53.8(12) . . . . ?
C49A C50A C55A C57A -75.8(8) . . . . ?
C45A C50A C55A C57A 102.7(8) . . . . ?
Ti2A O7A C56A C61A -121.0(15) . . . . ?
Ti2A O7A C56A C57A 57.4(19) . . . . ?
C61A C56A C57A C58A 0.9(13) . . . . ?
O7A C56A C57A C58A -177.5(7) . . . . ?
C61A C56A C57A C55A 175.3(8) . . . . ?
O7A C56A C57A C55A -3.1(11) . . . . ?
C50A C55A C57A C58A 97.9(9) . . . . ?
C50A C55A C57A C56A -76.2(9) . . . . ?
C56A C57A C58A C59A 0.9(14) . . . . ?
C55A C57A C58A C59A -173.5(8) . . . . ?
C57A C58A C59A C60A -2.5(15) . . . . ?
C57A C58A C59A C62Y -176.7(15) . . . . ?
C57A C58A C59A C62A 169.3(14) . . . . ?
C58A C59A C60A C61A 2.3(15) . . . . ?
C62Y C59A C60A C61A 175.4(18) . . . . ?
C62A C59A C60A C61A -170.3(13) . . . . ?
O7A C56A C61A C60A 177.3(8) . . . . ?
C57A C56A C61A C60A -1.0(13) . . . . ?
O7A C56A C61A C66A 2.2(14) . . . . ?
C57A C56A C61A C66A -176.1(9) . . . . ?
C59A C60A C61A C56A -0.7(15) . . . . ?
C59A C60A C61A C66A 174.5(10) . . . . ?
C60A C59A C62A C64A -143.0(14) . . . . ?
C58A C59A C62A C64A 45(2) . . . . ?
C60A C59A C62A C65A -17(2) . . . . ?
C58A C59A C62A C65A 171.6(17) . . . . ?
C60A C59A C62A C63A 99.0(17) . . . . ?
C58A C59A C62A C63A -73(2) . . . . ?
C60A C59A C62Y C63Y 71(3) . . . . ?
C58A C59A C62Y C63Y -116(3) . . . . ?
C60A C59A C62Y C65Y -43(3) . . . . ?
C58A C59A C62Y C65Y 130(2) . . . . ?
C60A C59A C62Y C64Y -164.1(19) . . . . ?
C58A C59A C62Y C64Y 9(3) . . . . ?
C3A C2A C66A C61A 33.2(16) . . . . ?
C1A C2A C66A C61A -149.9(10) . . . . ?
C56A C61A C66A C2A -128.8(10) . . . . ?
C60A C61A C66A C2A 56.2(15) . . . . ?
Ti1A N4 C73 C74 113(10) . . . . ?
