#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:37:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015020.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_7015020
loop_
_publ_author_name
'Hancock, Stuart L.'
'Mahon, Mary F.'
'Jones, Matthew D.'
_publ_section_title
;
 Crystallographic characterisation of Ti(iv) piperazine complexes and
 their exploitation for the ring opening polymerisation of rac-lactide.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2033
_journal_page_last               2037
_journal_paper_doi               10.1039/c0dt01542c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C59 H91 N4 O8 Ti2'
_chemical_formula_weight         1080.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 96.782(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.224(6)
_cell_length_b                   16.478(5)
_cell_length_c                   31.844(9)
_cell_measurement_reflns_used    102329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.83
_cell_volume                     12101(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            102329
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.83
_diffrn_source                   Synchrotron
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         23430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+8.8799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                17178
_reflns_number_total             23430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01542C.TXT
_cod_data_source_block           Ti2(1)2OiPr)4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti -0.03655(2) 0.23271(3) 0.193594(17) 0.03500(14) Uani 1 1 d . . .
Ti2 Ti 0.16667(3) 0.24801(4) 0.436238(19) 0.04643(17) Uani 1 1 d . . .
Ti3 Ti 0.45151(3) 0.29148(4) 0.697331(19) 0.04437(16) Uani 1 1 d . . .
Ti4 Ti 0.65776(3) 0.22560(4) 0.931514(19) 0.04759(17) Uani 1 1 d . . .
O1 O -0.03995(9) 0.18678(12) 0.24655(6) 0.0383(5) Uani 1 1 d . . .
O2 O -0.01077(9) 0.16745(13) 0.15209(7) 0.0409(5) Uani 1 1 d . . .
O3 O -0.02566(9) 0.34153(12) 0.18966(7) 0.0416(5) Uani 1 1 d . . .
O4 O -0.11176(10) 0.22870(14) 0.17548(7) 0.0445(5) Uani 1 1 d . . .
O5 O 0.15904(10) 0.17769(14) 0.39013(7) 0.0458(5) Uani 1 1 d . . .
O6 O 0.13844(11) 0.22288(15) 0.48661(7) 0.0525(6) Uani 1 1 d . . .
O7 O 0.17210(11) 0.35455(16) 0.42563(9) 0.0646(7) Uani 1 1 d . . .
O8 O 0.24034(11) 0.22603(19) 0.45346(9) 0.0667(8) Uani 1 1 d . . .
O9 O 0.45512(10) 0.21649(13) 0.74116(7) 0.0439(5) Uani 1 1 d . . .
O10 O 0.47802(11) 0.26771(17) 0.64623(7) 0.0585(7) Uani 1 1 d . . .
O11 O 0.45274(10) 0.39674(15) 0.71304(8) 0.0569(6) Uani 1 1 d . . .
O12 O 0.37655(10) 0.28145(16) 0.67941(8) 0.0553(6) Uani 1 1 d . . .
O13 O 0.63240(10) 0.16923(18) 0.97612(7) 0.0577(7) Uani 1 1 d . . .
O14 O 0.65326(9) 0.17741(14) 0.87836(7) 0.0459(5) Uani 1 1 d . . .
O15 O 0.73297(10) 0.20948(18) 0.94517(8) 0.0607(7) Uani 1 1 d . . .
O16 O 0.65681(11) 0.33562(17) 0.93327(8) 0.0605(7) Uani 1 1 d . . .
N1 N -0.02403(11) 0.25239(15) 0.34104(7) 0.0371(6) Uani 1 1 d . . .
N2 N 0.06768(11) 0.27033(15) 0.41273(8) 0.0374(6) Uani 1 1 d . . .
N3 N 0.06327(11) 0.23454(14) 0.21740(7) 0.0321(5) Uani 1 1 d . . .
N4 N 0.15097(11) 0.21603(14) 0.29150(7) 0.0343(5) Uani 1 1 d . . .
N5 N 0.46532(12) 0.24348(18) 0.83945(8) 0.0453(6) Uani 1 1 d . . .
N6 N 0.55713(12) 0.24018(18) 0.91143(8) 0.0449(6) Uani 1 1 d . . .
N7 N 0.55153(11) 0.29797(15) 0.72027(8) 0.0392(6) Uani 1 1 d . . .
N8 N 0.64262(11) 0.25926(15) 0.79034(8) 0.0378(6) Uani 1 1 d . . .
C1 C -0.08190(14) 0.25969(19) 0.31702(10) 0.0400(7) Uani 1 1 d . . .
H1A H -0.0802 0.2978 0.2932 0.048 Uiso 1 1 calc R . .
H1B H -0.1094 0.2820 0.3356 0.048 Uiso 1 1 calc R . .
C2 C -0.10318(13) 0.1788(2) 0.30033(9) 0.0387(7) Uani 1 1 d . . .
C3 C -0.07938(12) 0.14410(18) 0.26586(9) 0.0348(6) Uani 1 1 d . . .
C4 C -0.09524(14) 0.06546(19) 0.25198(10) 0.0425(7) Uani 1 1 d . . .
C5 C -0.13590(14) 0.0239(2) 0.27254(11) 0.0489(8) Uani 1 1 d . . .
H5 H -0.1468 -0.0294 0.2634 0.059 Uiso 1 1 calc R . .
C6 C -0.16115(15) 0.0574(2) 0.30602(11) 0.0509(9) Uani 1 1 d . . .
C7 C -0.14408(14) 0.1346(2) 0.31917(10) 0.0472(8) Uani 1 1 d . . .
H7 H -0.1610 0.1583 0.3420 0.057 Uiso 1 1 calc R . .
C8 C -0.06853(16) 0.0266(2) 0.21622(11) 0.0505(8) Uani 1 1 d . . .
H8A H -0.0839 -0.0285 0.2116 0.076 Uiso 1 1 calc R . .
H8B H -0.0263 0.0241 0.2233 0.076 Uiso 1 1 calc R . .
H8C H -0.0779 0.0587 0.1904 0.076 Uiso 1 1 calc R . .
C9 C -0.20526(18) 0.0100(3) 0.32800(14) 0.0748(13) Uani 1 1 d . . .
H9A H -0.1906 0.0029 0.3579 0.112 Uiso 1 1 calc R . .
H9B H -0.2116 -0.0433 0.3146 0.112 Uiso 1 1 calc R . .
H9C H -0.2420 0.0400 0.3257 0.112 Uiso 1 1 calc R . .
C10 C -0.02483(13) 0.20474(19) 0.37984(9) 0.0379(7) Uani 1 1 d . . .
H10A H -0.0428 0.1512 0.3729 0.045 Uiso 1 1 calc R . .
H10B H -0.0483 0.2332 0.3993 0.045 Uiso 1 1 calc R . .
C11 C 0.03657(13) 0.19309(18) 0.40125(9) 0.0358(6) Uani 1 1 d . . .
H11A H 0.0352 0.1605 0.4272 0.043 Uiso 1 1 calc R . .
H11B H 0.0589 0.1618 0.3821 0.043 Uiso 1 1 calc R . .
C12 C 0.06307(14) 0.3216(2) 0.37371(9) 0.0410(7) Uani 1 1 d . . .
H12A H 0.0872 0.2971 0.3534 0.049 Uiso 1 1 calc R . .
H12B H 0.0792 0.3760 0.3813 0.049 Uiso 1 1 calc R . .
C13 C 0.00181(14) 0.33164(18) 0.35198(10) 0.0402(7) Uani 1 1 d . . .
H13A H -0.0220 0.3607 0.3710 0.048 Uiso 1 1 calc R . .
H13B H 0.0025 0.3645 0.3260 0.048 Uiso 1 1 calc R . .
C14 C 0.04298(15) 0.31490(19) 0.44747(9) 0.0415(7) Uani 1 1 d . . .
H14A H 0.0034 0.3337 0.4369 0.050 Uiso 1 1 calc R . .
H14B H 0.0670 0.3635 0.4551 0.050 Uiso 1 1 calc R . .
C15 C 0.04007(15) 0.26455(19) 0.48665(9) 0.0414(7) Uani 1 1 d . . .
C16 C 0.08912(15) 0.2233(2) 0.50517(10) 0.0445(8) Uani 1 1 d . . .
C17 C 0.08890(18) 0.1823(2) 0.54384(10) 0.0519(9) Uani 1 1 d . . .
C18 C 0.03786(18) 0.1818(2) 0.56231(11) 0.0559(10) Uani 1 1 d . . .
H18 H 0.0372 0.1539 0.5884 0.067 Uiso 1 1 calc R . .
C19 C -0.01214(18) 0.2197(2) 0.54467(10) 0.0533(9) Uani 1 1 d . . .
C20 C -0.01013(16) 0.2619(2) 0.50648(10) 0.0483(8) Uani 1 1 d . . .
H20 H -0.0439 0.2893 0.4939 0.058 Uiso 1 1 calc R . .
C21 C 0.14345(19) 0.1422(2) 0.56392(12) 0.0649(11) Uani 1 1 d . . .
H21A H 0.1355 0.1139 0.5897 0.097 Uiso 1 1 calc R . .
H21B H 0.1734 0.1835 0.5711 0.097 Uiso 1 1 calc R . .
H21C H 0.1570 0.1031 0.5441 0.097 Uiso 1 1 calc R . .
C22 C -0.06680(19) 0.2170(3) 0.56567(12) 0.0689(12) Uani 1 1 d . . .
H22A H -0.0717 0.1625 0.5771 0.103 Uiso 1 1 calc R . .
H22B H -0.1001 0.2301 0.5449 0.103 Uiso 1 1 calc R . .
H22C H -0.0642 0.2567 0.5888 0.103 Uiso 1 1 calc R . .
C23 C 0.09315(14) 0.25695(18) 0.18001(9) 0.0358(6) Uani 1 1 d . . .
H23A H 0.1346 0.2670 0.1897 0.043 Uiso 1 1 calc R . .
H23B H 0.0763 0.3083 0.1680 0.043 Uiso 1 1 calc R . .
C24 C 0.08881(13) 0.19358(18) 0.14555(9) 0.0367(7) Uani 1 1 d . . .
C25 C 0.03719(14) 0.15354(18) 0.13276(9) 0.0387(7) Uani 1 1 d . . .
C26 C 0.03303(15) 0.0975(2) 0.09918(10) 0.0454(8) Uani 1 1 d . . .
C27 C 0.08132(17) 0.0864(2) 0.07817(10) 0.0536(9) Uani 1 1 d . . .
H27 H 0.0788 0.0491 0.0553 0.064 Uiso 1 1 calc R . .
C28 C 0.13312(16) 0.1270(2) 0.08888(10) 0.0501(9) Uani 1 1 d . . .
C29 C 0.13637(15) 0.1790(2) 0.12369(10) 0.0440(8) Uani 1 1 d . . .
H29 H 0.1721 0.2053 0.1328 0.053 Uiso 1 1 calc R . .
C30 C -0.02310(18) 0.0548(2) 0.08631(12) 0.0615(10) Uani 1 1 d . . .
H30A H -0.0526 0.0945 0.0755 0.092 Uiso 1 1 calc R . .
H30B H -0.0356 0.0268 0.1108 0.092 Uiso 1 1 calc R . .
H30C H -0.0179 0.0151 0.0642 0.092 Uiso 1 1 calc R . .
C31 C 0.18355(18) 0.1176(3) 0.06325(12) 0.0681(12) Uani 1 1 d . . .
H31A H 0.1894 0.0599 0.0576 0.102 Uiso 1 1 calc R . .
H31B H 0.2187 0.1399 0.0792 0.102 Uiso 1 1 calc R . .
H31C H 0.1752 0.1469 0.0364 0.102 Uiso 1 1 calc R . .
C32 C 0.08331(13) 0.15443(17) 0.23600(9) 0.0337(6) Uani 1 1 d . . .
H32A H 0.0803 0.1132 0.2132 0.040 Uiso 1 1 calc R . .
H32B H 0.0571 0.1377 0.2568 0.040 Uiso 1 1 calc R . .
C33 C 0.14502(13) 0.15583(17) 0.25759(9) 0.0358(6) Uani 1 1 d . . .
H33A H 0.1555 0.1015 0.2694 0.043 Uiso 1 1 calc R . .
H33B H 0.1719 0.1692 0.2366 0.043 Uiso 1 1 calc R . .
C34 C 0.07480(13) 0.29649(17) 0.25149(9) 0.0346(6) Uani 1 1 d . . .
H34A H 0.0479 0.2870 0.2729 0.042 Uiso 1 1 calc R . .
H34B H 0.0662 0.3509 0.2391 0.042 Uiso 1 1 calc R . .
C35 C 0.13675(13) 0.29625(18) 0.27348(9) 0.0370(7) Uani 1 1 d . . .
H35A H 0.1640 0.3102 0.2529 0.044 Uiso 1 1 calc R . .
H35B H 0.1408 0.3376 0.2962 0.044 Uiso 1 1 calc R . .
C36 C 0.20898(13) 0.21453(19) 0.31555(10) 0.0390(7) Uani 1 1 d . . .
H36A H 0.2126 0.2600 0.3360 0.047 Uiso 1 1 calc R . .
H36B H 0.2386 0.2221 0.2959 0.047 Uiso 1 1 calc R . .
C37 C 0.21984(13) 0.13570(19) 0.33891(10) 0.0391(7) Uani 1 1 d . . .
C38 C 0.19242(13) 0.1198(2) 0.37501(10) 0.0408(7) Uani 1 1 d . . .
C39 C 0.19816(15) 0.0443(2) 0.39543(11) 0.0483(8) Uani 1 1 d . . .
C40 C 0.23292(17) -0.0138(2) 0.37920(12) 0.0568(9) Uani 1 1 d . . .
H40 H 0.2370 -0.0652 0.3928 0.068 Uiso 1 1 calc R . .
C41 C 0.26181(17) -0.0005(2) 0.34423(12) 0.0556(9) Uani 1 1 d . . .
C42 C 0.25422(15) 0.0748(2) 0.32452(11) 0.0478(8) Uani 1 1 d . . .
H42 H 0.2733 0.0851 0.3002 0.057 Uiso 1 1 calc R . .
C43 C 0.16795(18) 0.0275(3) 0.43371(12) 0.0611(10) Uani 1 1 d . . .
H43A H 0.1841 0.0625 0.4571 0.092 Uiso 1 1 calc R . .
H43B H 0.1736 -0.0295 0.4419 0.092 Uiso 1 1 calc R . .
H43C H 0.1264 0.0386 0.4271 0.092 Uiso 1 1 calc R . .
C44 C 0.2983(2) -0.0659(3) 0.32703(15) 0.0814(14) Uani 1 1 d . . .
H44A H 0.2998 -0.1135 0.3456 0.122 Uiso 1 1 calc R . .
H44B H 0.3377 -0.0453 0.3258 0.122 Uiso 1 1 calc R . .
H44C H 0.2811 -0.0812 0.2986 0.122 Uiso 1 1 calc R . .
C45 C -0.06224(16) 0.4073(2) 0.17484(11) 0.0491(8) Uani 1 1 d . . .
H45 H -0.0904 0.3878 0.1508 0.059 Uiso 1 1 calc R . .
C46 C -0.0954(2) 0.4360(3) 0.20953(15) 0.0730(12) Uani 1 1 d . . .
H46A H -0.1187 0.3912 0.2187 0.110 Uiso 1 1 calc R . .
H46B H -0.1209 0.4808 0.1992 0.110 Uiso 1 1 calc R . .
H46C H -0.0682 0.4548 0.2334 0.110 Uiso 1 1 calc R . .
C47 C -0.0251(2) 0.4739(2) 0.15883(14) 0.0676(11) Uani 1 1 d . . .
H47A H 0.0040 0.4916 0.1818 0.101 Uiso 1 1 calc R . .
H47B H -0.0498 0.5200 0.1490 0.101 Uiso 1 1 calc R . .
H47C H -0.0057 0.4531 0.1354 0.101 Uiso 1 1 calc R . .
C48 C -0.17194(16) 0.2223(3) 0.16298(13) 0.0587(10) Uani 1 1 d . . .
H48 H -0.1837 0.2688 0.1437 0.070 Uiso 1 1 calc R . .
C49 C -0.20454(19) 0.2289(4) 0.20008(15) 0.0906(17) Uani 1 1 d . . .
H49A H -0.1944 0.1833 0.2193 0.136 Uiso 1 1 calc R . .
H49B H -0.2462 0.2278 0.1906 0.136 Uiso 1 1 calc R . .
H49C H -0.1946 0.2800 0.2149 0.136 Uiso 1 1 calc R . .
C50 C -0.1840(2) 0.1466(3) 0.1387(2) 0.103(2) Uani 1 1 d . . .
H50A H -0.1608 0.1456 0.1149 0.154 Uiso 1 1 calc R . .
H50B H -0.2253 0.1442 0.1280 0.154 Uiso 1 1 calc R . .
H50C H -0.1738 0.0999 0.1571 0.154 Uiso 1 1 calc R . .
C51 C 0.21601(18) 0.4160(3) 0.43088(15) 0.0682(11) Uani 1 1 d . . .
H51 H 0.2486 0.3955 0.4514 0.082 Uiso 1 1 calc R . .
C52 C 0.1928(2) 0.4902(3) 0.44876(17) 0.0885(15) Uani 1 1 d . . .
H52A H 0.1615 0.5123 0.4287 0.133 Uiso 1 1 calc R . .
H52B H 0.2238 0.5305 0.4541 0.133 Uiso 1 1 calc R . .
H52C H 0.1776 0.4769 0.4754 0.133 Uiso 1 1 calc R . .
C53 C 0.2379(3) 0.4283(4) 0.39037(19) 0.113(2) Uani 1 1 d . . .
H53A H 0.2561 0.3782 0.3819 0.169 Uiso 1 1 calc R . .
H53B H 0.2666 0.4722 0.3929 0.169 Uiso 1 1 calc R . .
H53C H 0.2057 0.4428 0.3690 0.169 Uiso 1 1 calc R . .
C54 C 0.29474(19) 0.1884(4) 0.46299(16) 0.0896(16) Uani 1 1 d . . .
H54 H 0.2890 0.1302 0.4547 0.107 Uiso 1 1 calc R . .
C55 C 0.3127(3) 0.1883(5) 0.50790(19) 0.138(3) Uani 1 1 d . . .
H55A H 0.3150 0.2443 0.5183 0.207 Uiso 1 1 calc R . .
H55B H 0.3508 0.1626 0.5136 0.207 Uiso 1 1 calc R . .
H55C H 0.2844 0.1581 0.5223 0.207 Uiso 1 1 calc R . .
C56 C 0.3355(2) 0.2224(5) 0.4349(2) 0.124(2) Uani 1 1 d . . .
H56A H 0.3190 0.2160 0.4053 0.185 Uiso 1 1 calc R . .
H56B H 0.3726 0.1933 0.4397 0.185 Uiso 1 1 calc R . .
H56C H 0.3419 0.2801 0.4413 0.185 Uiso 1 1 calc R . .
C57 C 0.40712(15) 0.2541(2) 0.81647(11) 0.0479(8) Uani 1 1 d . . .
H57A H 0.4070 0.3027 0.7982 0.058 Uiso 1 1 calc R . .
H57B H 0.3790 0.2635 0.8370 0.058 Uiso 1 1 calc R . .
C58 C 0.38824(14) 0.1815(2) 0.78963(10) 0.0452(8) Uani 1 1 d . . .
C59 C 0.41439(14) 0.1653(2) 0.75326(10) 0.0426(7) Uani 1 1 d . . .
C60 C 0.39908(15) 0.0961(2) 0.72847(11) 0.0481(8) Uani 1 1 d . . .
C61 C 0.35529(15) 0.0470(2) 0.74034(12) 0.0539(9) Uani 1 1 d . . .
H61 H 0.3436 0.0013 0.7233 0.065 Uiso 1 1 calc R . .
C62 C 0.32790(16) 0.0615(2) 0.77574(13) 0.0562(9) Uani 1 1 d . . .
C63 C 0.34546(15) 0.1292(2) 0.80050(11) 0.0535(9) Uani 1 1 d . . .
H63 H 0.3277 0.1398 0.8253 0.064 Uiso 1 1 calc R . .
C64 C 0.42940(17) 0.0769(2) 0.69041(12) 0.0588(10) Uani 1 1 d . . .
H64A H 0.4166 0.0237 0.6791 0.088 Uiso 1 1 calc R . .
H64B H 0.4714 0.0759 0.6987 0.088 Uiso 1 1 calc R . .
H64C H 0.4200 0.1185 0.6687 0.088 Uiso 1 1 calc R . .
C65 C 0.28112(18) 0.0048(3) 0.78811(15) 0.0729(12) Uani 1 1 d . . .
H65A H 0.2686 -0.0317 0.7645 0.109 Uiso 1 1 calc R . .
H65B H 0.2479 0.0367 0.7950 0.109 Uiso 1 1 calc R . .
H65C H 0.2966 -0.0273 0.8128 0.109 Uiso 1 1 calc R . .
C66 C 0.46766(14) 0.1784(2) 0.87081(10) 0.0475(8) Uani 1 1 d . . .
H66A H 0.4528 0.1274 0.8571 0.057 Uiso 1 1 calc R . .
H66B H 0.4430 0.1925 0.8931 0.057 Uiso 1 1 calc R . .
C67 C 0.53028(14) 0.1669(2) 0.89037(10) 0.0461(8) Uani 1 1 d . . .
H67A H 0.5316 0.1224 0.9114 0.055 Uiso 1 1 calc R . .
H67B H 0.5538 0.1499 0.8679 0.055 Uiso 1 1 calc R . .
C68 C 0.48576(15) 0.3185(2) 0.86017(11) 0.0506(8) Uani 1 1 d . . .
H68A H 0.4608 0.3327 0.8822 0.061 Uiso 1 1 calc R . .
H68B H 0.4835 0.3631 0.8392 0.061 Uiso 1 1 calc R . .
C69 C 0.54817(14) 0.3083(2) 0.88025(10) 0.0466(8) Uani 1 1 d . . .
H69A H 0.5731 0.2990 0.8576 0.056 Uiso 1 1 calc R . .
H69B H 0.5609 0.3596 0.8947 0.056 Uiso 1 1 calc R . .
C70 C 0.53121(16) 0.2612(2) 0.95092(10) 0.0501(8) Uani 1 1 d . . .
H70A H 0.4905 0.2785 0.9433 0.060 Uiso 1 1 calc R . .
H70B H 0.5527 0.3076 0.9649 0.060 Uiso 1 1 calc R . .
C71 C 0.53266(16) 0.1913(2) 0.98160(10) 0.0515(9) Uani 1 1 d . . .
C72 C 0.58377(16) 0.1498(2) 0.99350(11) 0.0535(9) Uani 1 1 d . . .
C73 C 0.58622(18) 0.0874(3) 1.02397(12) 0.0614(10) Uani 1 1 d . . .
C74 C 0.5361(2) 0.0693(3) 1.04166(13) 0.0692(11) Uani 1 1 d . . .
H74 H 0.5373 0.0272 1.0621 0.083 Uiso 1 1 calc R . .
C75 C 0.48463(19) 0.1095(3) 1.03087(13) 0.0687(11) Uani 1 1 d . . .
C76 C 0.48299(17) 0.1701(3) 1.00011(11) 0.0615(10) Uani 1 1 d . . .
H76 H 0.4475 0.1975 0.9916 0.074 Uiso 1 1 calc R . .
C77 C 0.6420(2) 0.0435(3) 1.03696(15) 0.0833(14) Uani 1 1 d . . .
H77A H 0.6342 -0.0056 1.0527 0.125 Uiso 1 1 calc R . .
H77B H 0.6684 0.0789 1.0549 0.125 Uiso 1 1 calc R . .
H77C H 0.6600 0.0285 1.0117 0.125 Uiso 1 1 calc R . .
C78 C 0.4315(2) 0.0897(4) 1.05206(16) 0.0879(15) Uani 1 1 d . . .
H78A H 0.4258 0.0307 1.0522 0.132 Uiso 1 1 calc R . .
H78B H 0.3974 0.1156 1.0365 0.132 Uiso 1 1 calc R . .
H78C H 0.4367 0.1097 1.0812 0.132 Uiso 1 1 calc R . .
C79 C 0.57781(15) 0.3452(2) 0.68727(10) 0.0477(8) Uani 1 1 d . . .
H79A H 0.6180 0.3606 0.6983 0.057 Uiso 1 1 calc R . .
H79B H 0.5553 0.3957 0.6810 0.057 Uiso 1 1 calc R . .
C80 C 0.57869(15) 0.2973(2) 0.64708(10) 0.0479(8) Uani 1 1 d . . .
C81 C 0.52786(17) 0.2614(2) 0.62876(10) 0.0528(9) Uani 1 1 d . . .
C82 C 0.52716(19) 0.2168(3) 0.59111(12) 0.0647(11) Uani 1 1 d . . .
C83 C 0.57870(19) 0.2097(3) 0.57339(12) 0.0658(11) Uani 1 1 d . . .
H83 H 0.5786 0.1794 0.5480 0.079 Uiso 1 1 calc R . .
C84 C 0.63040(18) 0.2447(3) 0.59102(11) 0.0623(10) Uani 1 1 d . . .
C85 C 0.62926(17) 0.2883(2) 0.62809(11) 0.0550(9) Uani 1 1 d . . .
H85 H 0.6640 0.3128 0.6409 0.066 Uiso 1 1 calc R . .
C86 C 0.4710(2) 0.1785(3) 0.57179(13) 0.0825(14) Uani 1 1 d . . .
H86A H 0.4734 0.1664 0.5419 0.124 Uiso 1 1 calc R . .
H86B H 0.4388 0.2161 0.5741 0.124 Uiso 1 1 calc R . .
H86C H 0.4643 0.1281 0.5868 0.124 Uiso 1 1 calc R . .
C87 C 0.6850(2) 0.2345(4) 0.57052(14) 0.0844(15) Uani 1 1 d . . .
H87A H 0.6895 0.1774 0.5630 0.127 Uiso 1 1 calc R . .
H87B H 0.7184 0.2516 0.5903 0.127 Uiso 1 1 calc R . .
H87C H 0.6827 0.2679 0.5449 0.127 Uiso 1 1 calc R . .
C88 C 0.57840(14) 0.21597(19) 0.72810(10) 0.0418(7) Uani 1 1 d . . .
H88A H 0.5778 0.1874 0.7007 0.050 Uiso 1 1 calc R . .
H88B H 0.5544 0.1842 0.7459 0.050 Uiso 1 1 calc R . .
C89 C 0.64039(13) 0.21784(19) 0.74954(10) 0.0387(7) Uani 1 1 d . . .
H89A H 0.6551 0.1617 0.7539 0.046 Uiso 1 1 calc R . .
H89B H 0.6654 0.2466 0.7313 0.046 Uiso 1 1 calc R . .
C90 C 0.55956(14) 0.34254(19) 0.76141(10) 0.0415(7) Uani 1 1 d . . .
H90A H 0.5343 0.3178 0.7808 0.050 Uiso 1 1 calc R . .
H90B H 0.5470 0.3995 0.7565 0.050 Uiso 1 1 calc R . .
C91 C 0.62179(14) 0.34172(19) 0.78246(10) 0.0412(7) Uani 1 1 d . . .
H91A H 0.6469 0.3698 0.7640 0.049 Uiso 1 1 calc R . .
H91B H 0.6241 0.3716 0.8096 0.049 Uiso 1 1 calc R . .
C92 C 0.70111(14) 0.26008(19) 0.81297(10) 0.0400(7) Uani 1 1 d . . .
H92A H 0.7019 0.2961 0.8379 0.048 Uiso 1 1 calc R . .
H92B H 0.7284 0.2824 0.7943 0.048 Uiso 1 1 calc R . .
C93 C 0.72072(13) 0.17626(19) 0.82725(10) 0.0389(7) Uani 1 1 d . . .
C94 C 0.69405(13) 0.1369(2) 0.85898(10) 0.0404(7) Uani 1 1 d . . .
C95 C 0.70877(14) 0.0571(2) 0.87073(10) 0.0455(8) Uani 1 1 d . . .
C96 C 0.75265(15) 0.0197(2) 0.85190(11) 0.0481(8) Uani 1 1 d . . .
H96 H 0.7630 -0.0345 0.8598 0.058 Uiso 1 1 calc R . .
C97 C 0.78207(15) 0.0584(2) 0.82195(11) 0.0459(8) Uani 1 1 d . . .
C98 C 0.76426(14) 0.1361(2) 0.80950(10) 0.0419(7) Uani 1 1 d . . .
H98 H 0.7826 0.1625 0.7881 0.050 Uiso 1 1 calc R . .
C99 C 0.67795(16) 0.0144(2) 0.90325(12) 0.0568(9) Uani 1 1 d . . .
H99A H 0.6885 0.0396 0.9310 0.085 Uiso 1 1 calc R . .
H99B H 0.6893 -0.0429 0.9045 0.085 Uiso 1 1 calc R . .
H99C H 0.6360 0.0187 0.8955 0.085 Uiso 1 1 calc R . .
C100 C 0.83127(18) 0.0170(2) 0.80393(14) 0.0663(11) Uani 1 1 d . . .
H10C H 0.8669 0.0486 0.8108 0.099 Uiso 1 1 calc R . .
H10D H 0.8223 0.0128 0.7731 0.099 Uiso 1 1 calc R . .
H10E H 0.8367 -0.0375 0.8161 0.099 Uiso 1 1 calc R . .
C101 C 0.41238(17) 0.4625(2) 0.70614(14) 0.0608(10) Uani 1 1 d . . .
H101 H 0.3844 0.4496 0.6807 0.073 Uiso 1 1 calc R . .
C102 C 0.3795(3) 0.4711(3) 0.7428(2) 0.121(2) Uani 1 1 d . . .
H10F H 0.3618 0.4189 0.7486 0.181 Uiso 1 1 calc R . .
H10G H 0.3490 0.5120 0.7365 0.181 Uiso 1 1 calc R . .
H10H H 0.4057 0.4881 0.7676 0.181 Uiso 1 1 calc R . .
C103 C 0.4454(2) 0.5367(3) 0.69691(16) 0.0746(12) Uani 1 1 d . . .
H10I H 0.4738 0.5495 0.7213 0.112 Uiso 1 1 calc R . .
H10J H 0.4185 0.5823 0.6913 0.112 Uiso 1 1 calc R . .
H10K H 0.4656 0.5271 0.6720 0.112 Uiso 1 1 calc R . .
C104 C 0.31740(18) 0.2737(3) 0.66440(14) 0.0736(13) Uani 1 1 d . . .
H104 H 0.3043 0.3276 0.6524 0.088 Uiso 1 1 calc R . .
C105 C 0.3092(3) 0.2161(5) 0.6303(2) 0.160(4) Uani 1 1 d . . .
H10L H 0.3287 0.2357 0.6066 0.240 Uiso 1 1 calc R . .
H10M H 0.2677 0.2097 0.6212 0.240 Uiso 1 1 calc R . .
H10N H 0.3257 0.1637 0.6400 0.240 Uiso 1 1 calc R . .
C106 C 0.2838(2) 0.2575(5) 0.69995(19) 0.124(3) Uani 1 1 d . . .
H10O H 0.3000 0.2102 0.7158 0.187 Uiso 1 1 calc R . .
H10P H 0.2433 0.2467 0.6890 0.187 Uiso 1 1 calc R . .
H10Q H 0.2856 0.3049 0.7187 0.187 Uiso 1 1 calc R . .
C107 C 0.7872(2) 0.1711(4) 0.95896(15) 0.0977(19) Uani 1 1 d . . .
H107 H 0.7787 0.1116 0.9578 0.117 Uiso 1 1 calc R . .
C108 C 0.8069(2) 0.1862(5) 1.00018(18) 0.131(3) Uani 1 1 d . . .
H10R H 0.8207 0.2424 1.0031 0.196 Uiso 1 1 calc R . .
H10S H 0.8388 0.1491 1.0095 0.196 Uiso 1 1 calc R . .
H10T H 0.7753 0.1780 1.0176 0.196 Uiso 1 1 calc R . .
C109 C 0.82792(19) 0.1848(4) 0.92626(16) 0.0952(18) Uani 1 1 d . . .
H10U H 0.8315 0.2432 0.9212 0.143 Uiso 1 1 calc R . .
H10V H 0.8127 0.1578 0.8999 0.143 Uiso 1 1 calc R . .
H10W H 0.8661 0.1625 0.9365 0.143 Uiso 1 1 calc R . .
C110 C 0.69967(19) 0.3993(3) 0.93648(14) 0.0706(12) Uani 1 1 d . . .
H110 H 0.7358 0.3782 0.9261 0.085 Uiso 1 1 calc R . .
C111 C 0.7130(3) 0.4224(4) 0.98163(16) 0.1042(19) Uani 1 1 d . . .
H11C H 0.6781 0.4448 0.9919 0.156 Uiso 1 1 calc R . .
H11D H 0.7438 0.4633 0.9845 0.156 Uiso 1 1 calc R . .
H11E H 0.7258 0.3743 0.9983 0.156 Uiso 1 1 calc R . .
C112 C 0.6770(3) 0.4702(3) 0.90890(18) 0.0980(17) Uani 1 1 d . . .
H11F H 0.6668 0.4514 0.8798 0.147 Uiso 1 1 calc R . .
H11G H 0.7071 0.5120 0.9095 0.147 Uiso 1 1 calc R . .
H11H H 0.6426 0.4928 0.9196 0.147 Uiso 1 1 calc R . .
C113 C 0.5310(3) 0.0045(4) 0.5101(2) 0.119(2) Uani 1 1 d . . .
H11I H 0.5564 -0.0251 0.4924 0.142 Uiso 1 1 calc R . .
H11J H 0.5416 0.0626 0.5094 0.142 Uiso 1 1 calc R . .
C114 C 0.5439(4) -0.0245(5) 0.5538(3) 0.156(3) Uani 1 1 d . . .
H4 H 0.5354 -0.0833 0.5544 0.188 Uiso 1 1 calc R . .
H6 H 0.5177 0.0033 0.5715 0.188 Uiso 1 1 calc R . .
C115 C 0.6075(3) -0.0106(4) 0.5738(3) 0.161(4) Uani 1 1 d . . .
H11K H 0.6120 -0.0298 0.6031 0.242 Uiso 1 1 calc R . .
H11L H 0.6166 0.0474 0.5732 0.242 Uiso 1 1 calc R . .
H11M H 0.6338 -0.0408 0.5576 0.242 Uiso 1 1 calc R . .
C116 C 0.0168(6) -0.0247(5) 0.5169(4) 0.056(3) Uani 0.55 1 d P . 1
H11N H -0.0024 -0.0782 0.5183 0.068 Uiso 0.55 1 calc PR . 1
H11O H 0.0152 0.0026 0.5444 0.068 Uiso 0.55 1 calc PR . 1
C117 C 0.0793(5) -0.0385(5) 0.5109(3) 0.072(2) Uani 0.55 1 d P A 1
H11P H 0.0799 -0.0665 0.4834 0.086 Uiso 0.55 1 calc PR A 1
H11Q H 0.0972 0.0155 0.5081 0.086 Uiso 0.55 1 calc PR A 1
C118 C 0.1171(3) -0.0838(3) 0.5421(2) 0.1044(18) Uani 1 1 d . . .
H1 H 0.1565 -0.0844 0.5340 0.157 Uiso 1 1 calc R A 1
H2 H 0.1028 -0.1395 0.5435 0.157 Uiso 1 1 calc R A 1
H3 H 0.1175 -0.0578 0.5698 0.157 Uiso 1 1 calc R A 1
C217 C 0.0590(6) -0.0541(6) 0.5394(4) 0.077(3) Uani 0.45 1 d P A 2
H21D H 0.0570 -0.0169 0.5636 0.092 Uiso 0.45 1 calc PR A 2
H21E H 0.0337 -0.1010 0.5438 0.092 Uiso 0.45 1 calc PR A 2
C216 C 0.0322(7) -0.0101(8) 0.4996(6) 0.067(4) Uani 0.45 1 d P . 2
H21F H 0.0364 -0.0444 0.4747 0.080 Uiso 0.45 1 calc PR . 2
H21G H 0.0538 0.0409 0.4965 0.080 Uiso 0.45 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Ti1 O3 98.86(10) . . ?
O4 Ti1 O2 97.75(10) . . ?
O3 Ti1 O2 117.59(10) . . ?
O4 Ti1 O1 97.70(10) . . ?
O3 Ti1 O1 119.05(10) . . ?
O2 Ti1 O1 117.50(10) . . ?
O4 Ti1 N3 178.59(10) . . ?
O3 Ti1 N3 82.51(9) . . ?
O2 Ti1 N3 81.29(9) . . ?
O1 Ti1 N3 81.87(9) . . ?
O8 Ti2 O7 99.88(13) . . ?
O8 Ti2 O6 96.54(12) . . ?
O7 Ti2 O6 114.97(13) . . ?
O8 Ti2 O5 96.62(12) . . ?
O7 Ti2 O5 117.55(12) . . ?
O6 Ti2 O5 122.26(11) . . ?
O8 Ti2 N2 177.15(12) . . ?
O7 Ti2 N2 82.84(10) . . ?
O6 Ti2 N2 83.02(10) . . ?
O5 Ti2 N2 81.29(9) . . ?
O12 Ti3 O11 99.30(12) . . ?
O12 Ti3 O10 96.50(12) . . ?
O11 Ti3 O10 116.85(13) . . ?
O12 Ti3 O9 97.77(11) . . ?
O11 Ti3 O9 115.66(11) . . ?
O10 Ti3 O9 122.01(12) . . ?
O12 Ti3 N7 177.16(11) . . ?
O11 Ti3 N7 83.54(10) . . ?
O10 Ti3 N7 82.16(10) . . ?
O9 Ti3 N7 80.90(9) . . ?
O15 Ti4 O16 99.07(13) . . ?
O15 Ti4 O13 97.50(12) . . ?
O16 Ti4 O13 118.15(13) . . ?
O15 Ti4 O14 96.15(11) . . ?
O16 Ti4 O14 117.06(12) . . ?
O13 Ti4 O14 119.67(12) . . ?
O15 Ti4 N6 176.88(12) . . ?
O16 Ti4 N6 83.77(11) . . ?
O13 Ti4 N6 82.21(10) . . ?
O14 Ti4 N6 81.35(9) . . ?
C3 O1 Ti1 136.46(18) . . ?
C25 O2 Ti1 140.6(2) . . ?
C45 O3 Ti1 133.8(2) . . ?
C48 O4 Ti1 176.7(2) . . ?
C38 O5 Ti2 135.6(2) . . ?
C16 O6 Ti2 141.7(2) . . ?
C51 O7 Ti2 137.2(3) . . ?
C54 O8 Ti2 165.1(3) . . ?
C59 O9 Ti3 131.0(2) . . ?
C81 O10 Ti3 140.6(2) . . ?
C101 O11 Ti3 134.1(2) . . ?
C104 O12 Ti3 178.9(3) . . ?
C72 O13 Ti4 142.1(2) . . ?
C94 O14 Ti4 130.73(19) . . ?
C107 O15 Ti4 161.6(4) . . ?
C110 O16 Ti4 136.0(3) . . ?
C13 N1 C10 108.9(2) . . ?
C13 N1 C1 112.0(2) . . ?
C10 N1 C1 112.4(2) . . ?
C11 N2 C12 107.1(2) . . ?
C11 N2 C14 112.6(2) . . ?
C12 N2 C14 109.9(2) . . ?
C11 N2 Ti2 111.78(18) . . ?
C12 N2 Ti2 108.84(18) . . ?
C14 N2 Ti2 106.60(18) . . ?
C34 N3 C23 110.5(2) . . ?
C34 N3 C32 107.1(2) . . ?
C23 N3 C32 112.4(2) . . ?
C34 N3 Ti1 109.19(17) . . ?
C23 N3 Ti1 106.21(17) . . ?
C32 N3 Ti1 111.37(17) . . ?
C33 N4 C35 109.0(2) . . ?
C33 N4 C36 112.0(2) . . ?
C35 N4 C36 111.7(2) . . ?
C68 N5 C66 109.2(3) . . ?
C68 N5 C57 110.9(3) . . ?
C66 N5 C57 112.7(3) . . ?
C67 N6 C69 107.0(2) . . ?
C67 N6 C70 112.3(3) . . ?
C69 N6 C70 110.2(3) . . ?
C67 N6 Ti4 112.9(2) . . ?
C69 N6 Ti4 108.15(19) . . ?
C70 N6 Ti4 106.21(19) . . ?
C90 N7 C79 110.0(3) . . ?
C90 N7 C88 106.9(2) . . ?
C79 N7 C88 113.0(3) . . ?
C90 N7 Ti3 108.11(19) . . ?
C79 N7 Ti3 105.99(18) . . ?
C88 N7 Ti3 112.79(19) . . ?
C91 N8 C92 110.3(2) . . ?
C91 N8 C89 107.8(2) . . ?
C92 N8 C89 112.1(2) . . ?
N1 C1 C2 110.8(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C7 C2 C3 118.4(3) . . ?
C7 C2 C1 121.9(3) . . ?
C3 C2 C1 119.7(3) . . ?
O1 C3 C4 120.1(3) . . ?
O1 C3 C2 119.4(3) . . ?
C4 C3 C2 120.6(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C8 120.7(3) . . ?
C3 C4 C8 121.0(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 C9 121.1(4) . . ?
C5 C6 C9 121.1(4) . . ?
C6 C7 C2 122.6(3) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 110.0(2) . . ?
N1 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C10 113.9(2) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C13 114.3(3) . . ?
N2 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 C12 110.4(3) . . ?
N1 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N2 C14 C15 113.6(3) . . ?
N2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 118.6(3) . . ?
C20 C15 C14 121.0(3) . . ?
C16 C15 C14 120.3(3) . . ?
O6 C16 C15 120.6(3) . . ?
O6 C16 C17 118.2(3) . . ?
C15 C16 C17 121.2(3) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C21 122.5(3) . . ?
C16 C17 C21 119.6(4) . . ?
C19 C18 C17 123.1(3) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C22 121.3(3) . . ?
C20 C19 C22 121.0(4) . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 114.3(2) . . ?
N3 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N3 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 121.6(3) . . ?
C29 C24 C23 119.5(3) . . ?
O2 C25 C24 121.0(3) . . ?
O2 C25 C26 118.0(3) . . ?
C24 C25 C26 121.0(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C30 122.3(3) . . ?
C25 C26 C30 119.8(3) . . ?
C28 C27 C26 123.2(3) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C29 117.2(3) . . ?
C27 C28 C31 121.6(3) . . ?
C29 C28 C31 121.2(4) . . ?
C24 C29 C28 122.0(3) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 113.5(2) . . ?
N3 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N3 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N4 C33 C32 110.3(2) . . ?
N4 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N3 C34 C35 114.3(2) . . ?
N3 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N3 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N4 C35 C34 109.9(2) . . ?
N4 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
N4 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N4 C36 C37 111.2(2) . . ?
N4 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N4 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C42 C37 C38 117.9(3) . . ?
C42 C37 C36 121.9(3) . . ?
C38 C37 C36 120.0(3) . . ?
O5 C38 C37 119.7(3) . . ?
O5 C38 C39 119.1(3) . . ?
C37 C38 C39 121.2(3) . . ?
C40 C39 C38 117.8(3) . . ?
C40 C39 C43 121.5(3) . . ?
C38 C39 C43 120.8(3) . . ?
C41 C40 C39 123.2(3) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C40 C41 C42 117.2(3) . . ?
C40 C41 C44 121.6(4) . . ?
C42 C41 C44 121.2(4) . . ?
C41 C42 C37 122.7(3) . . ?
C41 C42 H42 118.6 . . ?
C37 C42 H42 118.6 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C45 C46 109.6(3) . . ?
O3 C45 C47 108.7(3) . . ?
C46 C45 C47 112.4(3) . . ?
O3 C45 H45 108.7 . . ?
C46 C45 H45 108.7 . . ?
C47 C45 H45 108.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C50 109.3(3) . . ?
O4 C48 C49 110.6(3) . . ?
C50 C48 C49 113.4(4) . . ?
O4 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C49 C48 H48 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C51 C53 108.2(4) . . ?
O7 C51 C52 110.0(4) . . ?
C53 C51 C52 114.1(5) . . ?
O7 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
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 . . ?
O8 C54 C55 111.1(5) . . ?
O8 C54 C56 108.9(5) . . ?
C55 C54 C56 117.8(5) . . ?
O8 C54 H54 106.0 . . ?
C55 C54 H54 106.0 . . ?
C56 C54 H54 106.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 C58 112.1(3) . . ?
N5 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
N5 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C63 C58 C59 118.9(3) . . ?
C63 C58 C57 121.3(3) . . ?
C59 C58 C57 119.8(3) . . ?
O9 C59 C58 120.2(3) . . ?
O9 C59 C60 118.9(3) . . ?
C58 C59 C60 120.9(3) . . ?
C61 C60 C59 117.6(3) . . ?
C61 C60 C64 121.7(3) . . ?
C59 C60 C64 120.7(3) . . ?
C62 C61 C60 123.1(4) . . ?
C62 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C61 C62 C63 117.8(3) . . ?
C61 C62 C65 121.2(4) . . ?
C63 C62 C65 121.0(4) . . ?
C58 C63 C62 121.6(4) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 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 . . ?
N5 C66 C67 109.1(3) . . ?
N5 C66 H66A 109.9 . . ?
C67 C66 H66A 109.9 . . ?
N5 C66 H66B 109.9 . . ?
C67 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
N6 C67 C66 114.4(3) . . ?
N6 C67 H67A 108.7 . . ?
C66 C67 H67A 108.7 . . ?
N6 C67 H67B 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
N5 C68 C69 110.0(3) . . ?
N5 C68 H68A 109.7 . . ?
C69 C68 H68A 109.7 . . ?
N5 C68 H68B 109.7 . . ?
C69 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
N6 C69 C68 114.3(3) . . ?
N6 C69 H69A 108.7 . . ?
C68 C69 H69A 108.7 . . ?
N6 C69 H69B 108.7 . . ?
C68 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
N6 C70 C71 112.7(3) . . ?
N6 C70 H70A 109.0 . . ?
C71 C70 H70A 109.0 . . ?
N6 C70 H70B 109.0 . . ?
C71 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C72 C71 C76 119.0(4) . . ?
C72 C71 C70 120.5(3) . . ?
C76 C71 C70 120.4(3) . . ?
O13 C72 C71 120.1(3) . . ?
O13 C72 C73 119.1(3) . . ?
C71 C72 C73 120.8(4) . . ?
C74 C73 C72 118.0(4) . . ?
C74 C73 C77 121.6(4) . . ?
C72 C73 C77 120.3(4) . . ?
C75 C74 C73 122.9(4) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
C74 C75 C76 118.1(4) . . ?
C74 C75 C78 121.1(4) . . ?
C76 C75 C78 120.8(4) . . ?
C75 C76 C71 121.2(4) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N7 C79 C80 111.9(3) . . ?
N7 C79 H79A 109.2 . . ?
C80 C79 H79A 109.2 . . ?
N7 C79 H79B 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C85 119.5(3) . . ?
C81 C80 C79 119.0(3) . . ?
C85 C80 C79 121.5(3) . . ?
O10 C81 C80 121.6(3) . . ?
O10 C81 C82 118.0(3) . . ?
C80 C81 C82 120.4(4) . . ?
C83 C82 C81 117.9(4) . . ?
C83 C82 C86 122.9(4) . . ?
C81 C82 C86 119.2(4) . . ?
C82 C83 C84 123.1(4) . . ?
C82 C83 H83 118.4 . . ?
C84 C83 H83 118.4 . . ?
C85 C84 C83 117.2(4) . . ?
C85 C84 C87 122.0(4) . . ?
C83 C84 C87 120.7(4) . . ?
C84 C85 C80 121.8(4) . . ?
C84 C85 H85 119.1 . . ?
C80 C85 H85 119.1 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N7 C88 C89 114.3(3) . . ?
N7 C88 H88A 108.7 . . ?
C89 C88 H88A 108.7 . . ?
N7 C88 H88B 108.7 . . ?
C89 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
N8 C89 C88 109.9(3) . . ?
N8 C89 H89A 109.7 . . ?
C88 C89 H89A 109.7 . . ?
N8 C89 H89B 109.7 . . ?
C88 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
N7 C90 C91 113.3(3) . . ?
N7 C90 H90A 108.9 . . ?
C91 C90 H90A 108.9 . . ?
N7 C90 H90B 108.9 . . ?
C91 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
N8 C91 C90 111.3(3) . . ?
N8 C91 H91A 109.4 . . ?
C90 C91 H91A 109.4 . . ?
N8 C91 H91B 109.4 . . ?
C90 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
N8 C92 C93 111.7(3) . . ?
N8 C92 H92A 109.3 . . ?
C93 C92 H92A 109.3 . . ?
N8 C92 H92B 109.3 . . ?
C93 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?
C98 C93 C94 118.6(3) . . ?
C98 C93 C92 121.6(3) . . ?
C94 C93 C92 119.8(3) . . ?
O14 C94 C95 120.0(3) . . ?
O14 C94 C93 119.3(3) . . ?
C95 C94 C93 120.8(3) . . ?
C96 C95 C94 118.2(3) . . ?
C96 C95 C99 121.6(3) . . ?
C94 C95 C99 120.3(3) . . ?
C95 C96 C97 122.5(3) . . ?
C95 C96 H96 118.7 . . ?
C97 C96 H96 118.7 . . ?
C98 C97 C96 117.7(3) . . ?
C98 C97 C100 121.6(3) . . ?
C96 C97 C100 120.7(3) . . ?
C93 C98 C97 122.1(3) . . ?
C93 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
O11 C101 C102 110.0(4) . . ?
O11 C101 C103 107.9(3) . . ?
C102 C101 C103 113.8(4) . . ?
O11 C101 H101 108.3 . . ?
C102 C101 H101 108.3 . . ?
C103 C101 H101 108.3 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
O12 C104 C105 110.7(4) . . ?
O12 C104 C106 109.9(4) . . ?
C105 C104 C106 115.2(6) . . ?
O12 C104 H104 106.9 . . ?
C105 C104 H104 106.9 . . ?
C106 C104 H104 106.9 . . ?
C104 C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
C104 C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
C104 C106 H10Q 109.5 . . ?
H10O C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C108 C107 O15 113.5(5) . . ?
C108 C107 C109 118.2(5) . . ?
O15 C107 C109 108.9(4) . . ?
C108 C107 H107 105.0 . . ?
O15 C107 H107 105.0 . . ?
C109 C107 H107 105.0 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C107 C109 H10U 109.5 . . ?
C107 C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
C107 C109 H10W 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
O16 C110 C111 108.6(4) . . ?
O16 C110 C112 109.3(4) . . ?
C111 C110 C112 112.5(4) . . ?
O16 C110 H110 108.8 . . ?
C111 C110 H110 108.8 . . ?
C112 C110 H110 108.8 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C114 C113 C113 116.7(8) . 3_656 ?
C114 C113 H11I 108.1 . . ?
C113 C113 H11I 108.1 3_656 . ?
C114 C113 H11J 108.1 . . ?
C113 C113 H11J 108.1 3_656 . ?
H11I C113 H11J 107.3 . . ?
C113 C114 C115 114.8(7) . . ?
C113 C114 H4 108.6 . . ?
C115 C114 H4 108.6 . . ?
C113 C114 H6 108.6 . . ?
C115 C114 H6 108.6 . . ?
H4 C114 H6 107.5 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C114 C115 H11M 109.5 . . ?
H11K C115 H11M 109.5 . . ?
H11L C115 H11M 109.5 . . ?
C116 C116 C117 114.9(16) 3_556 . ?
C116 C116 H11N 108.6 3_556 . ?
C117 C116 H11N 108.6 . . ?
C116 C116 H11O 108.6 3_556 . ?
C117 C116 H11O 108.6 . . ?
H11N C116 H11O 107.5 . . ?
C118 C117 C116 120.4(9) . . ?
C118 C117 H11P 107.2 . . ?
C116 C117 H11P 107.2 . . ?
C118 C117 H11Q 107.2 . . ?
C116 C117 H11Q 107.2 . . ?
H11P C117 H11Q 106.9 . . ?
C217 C118 C117 45.0(5) . . ?
C217 C118 H1 153.3 . . ?
C117 C118 H1 109.5 . . ?
C217 C118 H2 90.1 . . ?
C117 C118 H2 109.5 . . ?
H1 C118 H2 109.5 . . ?
C217 C118 H3 79.2 . . ?
C117 C118 H3 109.5 . . ?
H1 C118 H3 109.5 . . ?
H2 C118 H3 109.5 . . ?
C118 C217 C216 120.2(11) . . ?
C118 C217 H21D 107.3 . . ?
C216 C217 H21D 107.3 . . ?
C118 C217 H21E 107.3 . . ?
C216 C217 H21E 107.3 . . ?
H21D C217 H21E 106.9 . . ?
C217 C216 C216 113(2) . 3_556 ?
C217 C216 H21F 108.9 . . ?
C216 C216 H21F 108.9 3_556 . ?
C217 C216 H21G 108.9 . . ?
C216 C216 H21G 108.9 3_556 . ?
H21F C216 H21G 107.7 . . ?
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 O4 1.775(2) . ?
Ti1 O3 1.817(2) . ?
Ti1 O2 1.857(2) . ?
Ti1 O1 1.859(2) . ?
Ti1 N3 2.353(3) . ?
Ti2 O8 1.772(3) . ?
Ti2 O7 1.795(3) . ?
Ti2 O6 1.850(3) . ?
Ti2 O5 1.862(2) . ?
Ti2 N2 2.361(3) . ?
Ti3 O12 1.774(2) . ?
Ti3 O11 1.804(3) . ?
Ti3 O10 1.848(3) . ?
Ti3 O9 1.859(2) . ?
Ti3 N7 2.354(3) . ?
Ti4 O15 1.769(3) . ?
Ti4 O16 1.814(3) . ?
Ti4 O13 1.851(3) . ?
Ti4 O14 1.862(2) . ?
Ti4 N6 2.361(3) . ?
O1 C3 1.358(3) . ?
O2 C25 1.354(4) . ?
O3 C45 1.423(4) . ?
O4 C48 1.411(4) . ?
O5 C38 1.353(4) . ?
O6 C16 1.350(4) . ?
O7 C51 1.433(4) . ?
O8 C54 1.408(5) . ?
O9 C59 1.357(4) . ?
O10 C81 1.346(4) . ?
O11 C101 1.432(4) . ?
O12 C104 1.406(5) . ?
O13 C72 1.353(4) . ?
O14 C94 1.364(4) . ?
O15 C107 1.431(5) . ?
O16 C110 1.442(5) . ?
N1 C13 1.462(4) . ?
N1 C10 1.466(4) . ?
N1 C1 1.471(4) . ?
N2 C11 1.488(4) . ?
N2 C12 1.496(4) . ?
N2 C14 1.498(4) . ?
N3 C34 1.491(4) . ?
N3 C23 1.494(4) . ?
N3 C32 1.498(3) . ?
N4 C33 1.461(4) . ?
N4 C35 1.463(4) . ?
N4 C36 1.469(4) . ?
N5 C68 1.454(5) . ?
N5 C66 1.462(4) . ?
N5 C57 1.470(4) . ?
N6 C67 1.482(4) . ?
N6 C69 1.497(4) . ?
N6 C70 1.498(4) . ?
N7 C90 1.494(4) . ?
N7 C79 1.494(4) . ?
N7 C88 1.497(4) . ?
N8 C91 1.454(4) . ?
N8 C92 1.461(4) . ?
N8 C89 1.463(4) . ?
C1 C2 1.496(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.388(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.404(4) . ?
C4 C5 1.391(5) . ?
C4 C8 1.503(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(5) . ?
C6 C9 1.523(5) . ?
C7 H7 0.9500 . ?
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 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.506(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.391(5) . ?
C15 C16 1.396(5) . ?
C16 C17 1.405(5) . ?
C17 C18 1.384(5) . ?
C17 C21 1.503(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(5) . ?
C19 C22 1.504(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.387(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.407(4) . ?
C26 C27 1.384(5) . ?
C26 C30 1.496(5) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 C31 1.513(5) . ?
C29 H29 0.9500 . ?
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 C33 1.515(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.503(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.393(5) . ?
C37 C38 1.403(4) . ?
C38 C39 1.403(5) . ?
C39 C40 1.391(5) . ?
C39 C43 1.502(5) . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(5) . ?
C41 C44 1.514(5) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.496(5) . ?
C45 C47 1.521(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.476(6) . ?
C48 C49 1.481(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.455(7) . ?
C51 C52 1.477(7) . ?
C51 H51 1.0000 . ?
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 C55 1.442(7) . ?
C54 C56 1.486(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.506(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.389(5) . ?
C58 C59 1.396(5) . ?
C59 C60 1.408(5) . ?
C60 C61 1.386(5) . ?
C60 C64 1.505(5) . ?
C61 C62 1.379(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.400(5) . ?
C62 C65 1.520(5) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.525(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.523(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.509(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.383(5) . ?
C71 C76 1.400(5) . ?
C72 C73 1.410(5) . ?
C73 C74 1.384(6) . ?
C73 C77 1.499(6) . ?
C74 C75 1.374(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.396(6) . ?
C75 C78 1.511(6) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.506(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.386(5) . ?
C80 C85 1.391(5) . ?
C81 C82 1.405(5) . ?
C82 C83 1.387(6) . ?
C82 C86 1.513(6) . ?
C83 C84 1.390(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(5) . ?
C84 C87 1.503(6) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.519(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.520(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.508(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C98 1.384(4) . ?
C93 C94 1.404(4) . ?
C94 C95 1.398(5) . ?
C95 C96 1.387(5) . ?
C95 C99 1.502(5) . ?
C96 C97 1.392(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.389(5) . ?
C97 C100 1.502(5) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 C102 1.475(6) . ?
C101 C103 1.491(6) . ?
C101 H101 1.0000 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C104 C105 1.436(7) . ?
C104 C106 1.474(7) . ?
C104 H104 1.0000 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C107 C108 1.361(7) . ?
C107 C109 1.504(6) . ?
C107 H107 1.0000 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C110 C111 1.484(6) . ?
C110 C112 1.517(7) . ?
C110 H110 1.0000 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 C114 1.468(9) . ?
C113 C113 1.513(12) 3_656 ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.553(9) . ?
C114 H4 0.9900 . ?
C114 H6 0.9900 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C116 C116 1.49(2) 3_556 ?
C116 C117 1.504(17) . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C117 C118 1.451(12) . ?
C117 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C118 C217 1.427(14) . ?
C118 H1 0.9800 . ?
C118 H2 0.9800 . ?
C118 H3 0.9800 . ?
C217 C216 1.53(2) . ?
C217 H21D 0.9900 . ?
C217 H21E 0.9900 . ?
C216 C216 1.53(3) 3_556 ?
C216 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
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
O4 Ti1 O1 C3 14.9(3) . . . . ?
O3 Ti1 O1 C3 119.6(3) . . . . ?
O2 Ti1 O1 C3 -88.0(3) . . . . ?
N3 Ti1 O1 C3 -163.7(3) . . . . ?
O4 Ti1 O2 C25 155.6(3) . . . . ?
O3 Ti1 O2 C25 51.4(3) . . . . ?
O1 Ti1 O2 C25 -101.5(3) . . . . ?
N3 Ti1 O2 C25 -25.4(3) . . . . ?
O4 Ti1 O3 C45 -3.3(3) . . . . ?
O2 Ti1 O3 C45 100.3(3) . . . . ?
O1 Ti1 O3 C45 -107.3(3) . . . . ?
N3 Ti1 O3 C45 176.4(3) . . . . ?
O3 Ti1 O4 C48 -137(4) . . . . ?
O2 Ti1 O4 C48 103(4) . . . . ?
O1 Ti1 O4 C48 -16(4) . . . . ?
N3 Ti1 O4 C48 56(7) . . . . ?
O8 Ti2 O5 C38 7.6(3) . . . . ?
O7 Ti2 O5 C38 112.3(3) . . . . ?
O6 Ti2 O5 C38 -94.5(3) . . . . ?
N2 Ti2 O5 C38 -170.5(3) . . . . ?
O8 Ti2 O6 C16 176.4(4) . . . . ?
O7 Ti2 O6 C16 72.3(4) . . . . ?
O5 Ti2 O6 C16 -81.5(4) . . . . ?
N2 Ti2 O6 C16 -6.5(3) . . . . ?
O8 Ti2 O7 C51 -5.8(4) . . . . ?
O6 Ti2 O7 C51 96.3(4) . . . . ?
O5 Ti2 O7 C51 -108.6(4) . . . . ?
N2 Ti2 O7 C51 175.1(4) . . . . ?
O7 Ti2 O8 C54 -152.0(12) . . . . ?
O6 Ti2 O8 C54 91.2(12) . . . . ?
O5 Ti2 O8 C54 -32.4(12) . . . . ?
N2 Ti2 O8 C54 10(3) . . . . ?
O12 Ti3 O9 C59 4.9(3) . . . . ?
O11 Ti3 O9 C59 109.2(3) . . . . ?
O10 Ti3 O9 C59 -97.8(3) . . . . ?
N7 Ti3 O9 C59 -172.5(3) . . . . ?
O12 Ti3 O10 C81 179.0(4) . . . . ?
O11 Ti3 O10 C81 75.1(4) . . . . ?
O9 Ti3 O10 C81 -77.6(4) . . . . ?
N7 Ti3 O10 C81 -3.6(4) . . . . ?
O12 Ti3 O11 C101 -13.0(4) . . . . ?
O10 Ti3 O11 C101 89.2(4) . . . . ?
O9 Ti3 O11 C101 -116.3(3) . . . . ?
N7 Ti3 O11 C101 167.0(3) . . . . ?
O11 Ti3 O12 C104 99(15) . . . . ?
O10 Ti3 O12 C104 -19(15) . . . . ?
O9 Ti3 O12 C104 -143(15) . . . . ?
N7 Ti3 O12 C104 -81(15) . . . . ?
O15 Ti4 O13 C72 177.1(4) . . . . ?
O16 Ti4 O13 C72 72.6(4) . . . . ?
O14 Ti4 O13 C72 -81.4(4) . . . . ?
N6 Ti4 O13 C72 -6.0(4) . . . . ?
O15 Ti4 O14 C94 5.3(3) . . . . ?
O16 Ti4 O14 C94 108.8(3) . . . . ?
O13 Ti4 O14 C94 -97.0(3) . . . . ?
N6 Ti4 O14 C94 -172.8(3) . . . . ?
O16 Ti4 O15 C107 162.0(9) . . . . ?
O13 Ti4 O15 C107 41.8(9) . . . . ?
O14 Ti4 O15 C107 -79.3(9) . . . . ?
N6 Ti4 O15 C107 -43(3) . . . . ?
O15 Ti4 O16 C110 10.6(4) . . . . ?
O13 Ti4 O16 C110 114.2(4) . . . . ?
O14 Ti4 O16 C110 -91.1(4) . . . . ?
N6 Ti4 O16 C110 -168.1(4) . . . . ?
O8 Ti2 N2 C11 0(2) . . . . ?
O7 Ti2 N2 C11 162.7(2) . . . . ?
O6 Ti2 N2 C11 -80.95(19) . . . . ?
O5 Ti2 N2 C11 43.31(19) . . . . ?
O8 Ti2 N2 C12 -118(2) . . . . ?
O7 Ti2 N2 C12 44.6(2) . . . . ?
O6 Ti2 N2 C12 160.9(2) . . . . ?
O5 Ti2 N2 C12 -74.8(2) . . . . ?
O8 Ti2 N2 C14 124(2) . . . . ?
O7 Ti2 N2 C14 -73.9(2) . . . . ?
O6 Ti2 N2 C14 42.44(19) . . . . ?
O5 Ti2 N2 C14 166.7(2) . . . . ?
O4 Ti1 N3 C34 -143(4) . . . . ?
O3 Ti1 N3 C34 50.39(18) . . . . ?
O2 Ti1 N3 C34 169.91(18) . . . . ?
O1 Ti1 N3 C34 -70.50(18) . . . . ?
O4 Ti1 N3 C23 98(4) . . . . ?
O3 Ti1 N3 C23 -68.82(17) . . . . ?
O2 Ti1 N3 C23 50.70(17) . . . . ?
O1 Ti1 N3 C23 170.29(18) . . . . ?
O4 Ti1 N3 C32 -25(4) . . . . ?
O3 Ti1 N3 C32 168.51(19) . . . . ?
O2 Ti1 N3 C32 -71.96(18) . . . . ?
O1 Ti1 N3 C32 47.62(18) . . . . ?
O15 Ti4 N6 C67 5(2) . . . . ?
O16 Ti4 N6 C67 160.7(2) . . . . ?
O13 Ti4 N6 C67 -79.7(2) . . . . ?
O14 Ti4 N6 C67 42.1(2) . . . . ?
O15 Ti4 N6 C69 -113(2) . . . . ?
O16 Ti4 N6 C69 42.5(2) . . . . ?
O13 Ti4 N6 C69 162.1(2) . . . . ?
O14 Ti4 N6 C69 -76.2(2) . . . . ?
O15 Ti4 N6 C70 129(2) . . . . ?
O16 Ti4 N6 C70 -75.8(2) . . . . ?
O13 Ti4 N6 C70 43.8(2) . . . . ?
O14 Ti4 N6 C70 165.6(2) . . . . ?
O12 Ti3 N7 C90 -135(2) . . . . ?
O11 Ti3 N7 C90 44.2(2) . . . . ?
O10 Ti3 N7 C90 162.5(2) . . . . ?
O9 Ti3 N7 C90 -73.13(19) . . . . ?
O12 Ti3 N7 C79 107(2) . . . . ?
O11 Ti3 N7 C79 -73.7(2) . . . . ?
O10 Ti3 N7 C79 44.7(2) . . . . ?
O9 Ti3 N7 C79 169.0(2) . . . . ?
O12 Ti3 N7 C88 -17(2) . . . . ?
O11 Ti3 N7 C88 162.2(2) . . . . ?
O10 Ti3 N7 C88 -79.4(2) . . . . ?
O9 Ti3 N7 C88 44.9(2) . . . . ?
C13 N1 C1 C2 170.9(2) . . . . ?
C10 N1 C1 C2 -66.2(3) . . . . ?
N1 C1 C2 C7 102.7(3) . . . . ?
N1 C1 C2 C3 -74.1(3) . . . . ?
Ti1 O1 C3 C4 66.7(4) . . . . ?
Ti1 O1 C3 C2 -114.5(3) . . . . ?
C7 C2 C3 O1 179.0(3) . . . . ?
C1 C2 C3 O1 -4.0(4) . . . . ?
C7 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C4 174.7(3) . . . . ?
O1 C3 C4 C5 -179.8(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
O1 C3 C4 C8 1.0(4) . . . . ?
C2 C3 C4 C8 -177.8(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C8 C4 C5 C6 179.3(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C4 C5 C6 C9 -179.6(3) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C9 C6 C7 C2 178.8(3) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
C1 C2 C7 C6 -175.3(3) . . . . ?
C13 N1 C10 C11 -60.2(3) . . . . ?
C1 N1 C10 C11 175.1(2) . . . . ?
C12 N2 C11 C10 -52.2(3) . . . . ?
C14 N2 C11 C10 68.7(3) . . . . ?
Ti2 N2 C11 C10 -171.38(19) . . . . ?
N1 C10 C11 N2 58.9(3) . . . . ?
C11 N2 C12 C13 51.4(3) . . . . ?
C14 N2 C12 C13 -71.1(3) . . . . ?
Ti2 N2 C12 C13 172.5(2) . . . . ?
C10 N1 C13 C12 59.4(3) . . . . ?
C1 N1 C13 C12 -175.7(2) . . . . ?
N2 C12 C13 N1 -57.2(3) . . . . ?
C11 N2 C14 C15 54.7(3) . . . . ?
C12 N2 C14 C15 174.0(3) . . . . ?
Ti2 N2 C14 C15 -68.2(3) . . . . ?
N2 C14 C15 C20 -132.4(3) . . . . ?
N2 C14 C15 C16 51.5(4) . . . . ?
Ti2 O6 C16 C15 -12.7(5) . . . . ?
Ti2 O6 C16 C17 168.3(3) . . . . ?
C20 C15 C16 O6 178.7(3) . . . . ?
C14 C15 C16 O6 -5.0(4) . . . . ?
C20 C15 C16 C17 -2.3(5) . . . . ?
C14 C15 C16 C17 173.9(3) . . . . ?
O6 C16 C17 C18 -178.9(3) . . . . ?
C15 C16 C17 C18 2.2(5) . . . . ?
O6 C16 C17 C21 2.1(5) . . . . ?
C15 C16 C17 C21 -176.8(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C21 C17 C18 C19 178.6(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C17 C18 C19 C22 179.5(3) . . . . ?
C16 C15 C20 C19 0.7(5) . . . . ?
C14 C15 C20 C19 -175.5(3) . . . . ?
C18 C19 C20 C15 1.0(5) . . . . ?
C22 C19 C20 C15 -179.7(3) . . . . ?
C34 N3 C23 C24 174.3(2) . . . . ?
C32 N3 C23 C24 54.6(3) . . . . ?
Ti1 N3 C23 C24 -67.4(3) . . . . ?
N3 C23 C24 C25 43.2(4) . . . . ?
N3 C23 C24 C29 -141.8(3) . . . . ?
Ti1 O2 C25 C24 4.0(5) . . . . ?
Ti1 O2 C25 C26 -175.7(2) . . . . ?
C29 C24 C25 O2 -177.9(3) . . . . ?
C23 C24 C25 O2 -2.9(4) . . . . ?
C29 C24 C25 C26 1.8(4) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
O2 C25 C26 C27 176.9(3) . . . . ?
C24 C25 C26 C27 -2.8(5) . . . . ?
O2 C25 C26 C30 -0.8(5) . . . . ?
C24 C25 C26 C30 179.5(3) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C30 C26 C27 C28 178.2(3) . . . . ?
C26 C27 C28 C29 2.5(5) . . . . ?
C26 C27 C28 C31 -175.7(3) . . . . ?
C25 C24 C29 C28 1.5(5) . . . . ?
C23 C24 C29 C28 -173.7(3) . . . . ?
C27 C28 C29 C24 -3.6(5) . . . . ?
C31 C28 C29 C24 174.6(3) . . . . ?
C34 N3 C32 C33 -52.2(3) . . . . ?
C23 N3 C32 C33 69.4(3) . . . . ?
Ti1 N3 C32 C33 -171.52(19) . . . . ?
C35 N4 C33 C32 -60.6(3) . . . . ?
C36 N4 C33 C32 175.2(2) . . . . ?
N3 C32 C33 N4 58.7(3) . . . . ?
C23 N3 C34 C35 -70.9(3) . . . . ?
C32 N3 C34 C35 51.9(3) . . . . ?
Ti1 N3 C34 C35 172.64(19) . . . . ?
C33 N4 C35 C34 59.6(3) . . . . ?
C36 N4 C35 C34 -176.1(2) . . . . ?
N3 C34 C35 N4 -57.6(3) . . . . ?
C33 N4 C36 C37 -65.3(3) . . . . ?
C35 N4 C36 C37 172.0(3) . . . . ?
N4 C36 C37 C42 102.8(3) . . . . ?
N4 C36 C37 C38 -73.6(4) . . . . ?
Ti2 O5 C38 C37 -105.9(3) . . . . ?
Ti2 O5 C38 C39 75.2(4) . . . . ?
C42 C37 C38 O5 179.5(3) . . . . ?
C36 C37 C38 O5 -4.0(4) . . . . ?
C42 C37 C38 C39 -1.6(5) . . . . ?
C36 C37 C38 C39 174.9(3) . . . . ?
O5 C38 C39 C40 -179.8(3) . . . . ?
C37 C38 C39 C40 1.3(5) . . . . ?
O5 C38 C39 C43 -0.2(5) . . . . ?
C37 C38 C39 C43 -179.1(3) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
C43 C39 C40 C41 -179.5(4) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
C39 C40 C41 C44 -178.8(4) . . . . ?
C40 C41 C42 C37 0.7(6) . . . . ?
C44 C41 C42 C37 178.5(4) . . . . ?
C38 C37 C42 C41 0.6(5) . . . . ?
C36 C37 C42 C41 -175.9(3) . . . . ?
Ti1 O3 C45 C46 85.1(4) . . . . ?
Ti1 O3 C45 C47 -151.8(3) . . . . ?
Ti1 O4 C48 C50 -79(4) . . . . ?
Ti1 O4 C48 C49 47(4) . . . . ?
Ti2 O7 C51 C53 100.1(5) . . . . ?
Ti2 O7 C51 C52 -134.6(4) . . . . ?
Ti2 O8 C54 C55 -118.3(11) . . . . ?
Ti2 O8 C54 C56 110.3(12) . . . . ?
C68 N5 C57 C58 171.8(3) . . . . ?
C66 N5 C57 C58 -65.4(4) . . . . ?
N5 C57 C58 C63 108.3(4) . . . . ?
N5 C57 C58 C59 -71.0(4) . . . . ?
Ti3 O9 C59 C58 -106.1(3) . . . . ?
Ti3 O9 C59 C60 73.7(4) . . . . ?
C63 C58 C59 O9 178.1(3) . . . . ?
C57 C58 C59 O9 -2.5(5) . . . . ?
C63 C58 C59 C60 -1.8(5) . . . . ?
C57 C58 C59 C60 177.6(3) . . . . ?
O9 C59 C60 C61 -176.8(3) . . . . ?
C58 C59 C60 C61 3.0(5) . . . . ?
O9 C59 C60 C64 3.0(5) . . . . ?
C58 C59 C60 C64 -177.1(3) . . . . ?
C59 C60 C61 C62 -2.3(5) . . . . ?
C64 C60 C61 C62 177.9(3) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C60 C61 C62 C65 -178.5(4) . . . . ?
C59 C58 C63 C62 -0.4(5) . . . . ?
C57 C58 C63 C62 -179.8(3) . . . . ?
C61 C62 C63 C58 1.2(5) . . . . ?
C65 C62 C63 C58 179.9(3) . . . . ?
C68 N5 C66 C67 -61.0(4) . . . . ?
C57 N5 C66 C67 175.3(3) . . . . ?
C69 N6 C67 C66 -52.0(3) . . . . ?
C70 N6 C67 C66 69.1(4) . . . . ?
Ti4 N6 C67 C66 -170.9(2) . . . . ?
N5 C66 C67 N6 59.0(4) . . . . ?
C66 N5 C68 C69 60.6(3) . . . . ?
C57 N5 C68 C69 -174.7(3) . . . . ?
C67 N6 C69 C68 50.9(4) . . . . ?
C70 N6 C69 C68 -71.5(4) . . . . ?
Ti4 N6 C69 C68 172.8(2) . . . . ?
N5 C68 C69 N6 -57.2(4) . . . . ?
C67 N6 C70 C71 54.2(4) . . . . ?
C69 N6 C70 C71 173.4(3) . . . . ?
Ti4 N6 C70 C71 -69.7(3) . . . . ?
N6 C70 C71 C72 51.2(4) . . . . ?
N6 C70 C71 C76 -132.1(4) . . . . ?
Ti4 O13 C72 C71 -14.9(6) . . . . ?
Ti4 O13 C72 C73 165.6(3) . . . . ?
C76 C71 C72 O13 -179.9(3) . . . . ?
C70 C71 C72 O13 -3.1(5) . . . . ?
C76 C71 C72 C73 -0.4(6) . . . . ?
C70 C71 C72 C73 176.3(3) . . . . ?
O13 C72 C73 C74 179.3(4) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
O13 C72 C73 C77 0.2(6) . . . . ?
C71 C72 C73 C77 -179.3(4) . . . . ?
C72 C73 C74 C75 -0.2(7) . . . . ?
C77 C73 C74 C75 178.9(4) . . . . ?
C73 C74 C75 C76 1.3(7) . . . . ?
C73 C74 C75 C78 -177.9(4) . . . . ?
C74 C75 C76 C71 -1.9(6) . . . . ?
C78 C75 C76 C71 177.3(4) . . . . ?
C72 C71 C76 C75 1.5(6) . . . . ?
C70 C71 C76 C75 -175.2(4) . . . . ?
C90 N7 C79 C80 171.5(3) . . . . ?
C88 N7 C79 C80 52.2(4) . . . . ?
Ti3 N7 C79 C80 -71.8(3) . . . . ?
N7 C79 C80 C81 51.5(4) . . . . ?
N7 C79 C80 C85 -128.4(3) . . . . ?
Ti3 O10 C81 C80 -19.5(6) . . . . ?
Ti3 O10 C81 C82 160.3(3) . . . . ?
C85 C80 C81 O10 179.3(3) . . . . ?
C79 C80 C81 O10 -0.6(5) . . . . ?
C85 C80 C81 C82 -0.5(6) . . . . ?
C79 C80 C81 C82 179.6(3) . . . . ?
O10 C81 C82 C83 -179.4(4) . . . . ?
C80 C81 C82 C83 0.4(6) . . . . ?
O10 C81 C82 C86 0.3(6) . . . . ?
C80 C81 C82 C86 -179.8(4) . . . . ?
C81 C82 C83 C84 -0.2(7) . . . . ?
C86 C82 C83 C84 -180.0(4) . . . . ?
C82 C83 C84 C85 0.1(7) . . . . ?
C82 C83 C84 C87 179.6(4) . . . . ?
C83 C84 C85 C80 -0.2(6) . . . . ?
C87 C84 C85 C80 -179.6(4) . . . . ?
C81 C80 C85 C84 0.4(6) . . . . ?
C79 C80 C85 C84 -179.7(3) . . . . ?
C90 N7 C88 C89 -52.0(3) . . . . ?
C79 N7 C88 C89 69.2(3) . . . . ?
Ti3 N7 C88 C89 -170.7(2) . . . . ?
C91 N8 C89 C88 -60.4(3) . . . . ?
C92 N8 C89 C88 177.9(2) . . . . ?
N7 C88 C89 N8 58.9(3) . . . . ?
C79 N7 C90 C91 -72.0(3) . . . . ?
C88 N7 C90 C91 51.0(3) . . . . ?
Ti3 N7 C90 C91 172.7(2) . . . . ?
C92 N8 C91 C90 -176.4(3) . . . . ?
C89 N8 C91 C90 60.9(3) . . . . ?
N7 C90 C91 N8 -58.4(3) . . . . ?
C91 N8 C92 C93 171.7(3) . . . . ?
C89 N8 C92 C93 -68.1(3) . . . . ?
N8 C92 C93 C98 110.8(3) . . . . ?
N8 C92 C93 C94 -68.4(4) . . . . ?
Ti4 O14 C94 C95 76.5(4) . . . . ?
Ti4 O14 C94 C93 -103.7(3) . . . . ?
C98 C93 C94 O14 176.5(3) . . . . ?
C92 C93 C94 O14 -4.2(4) . . . . ?
C98 C93 C94 C95 -3.6(5) . . . . ?
C92 C93 C94 C95 175.6(3) . . . . ?
O14 C94 C95 C96 -176.6(3) . . . . ?
C93 C94 C95 C96 3.6(5) . . . . ?
O14 C94 C95 C99 2.7(5) . . . . ?
C93 C94 C95 C99 -177.1(3) . . . . ?
C94 C95 C96 C97 -0.2(5) . . . . ?
C99 C95 C96 C97 -179.5(3) . . . . ?
C95 C96 C97 C98 -3.0(5) . . . . ?
C95 C96 C97 C100 177.0(4) . . . . ?
C94 C93 C98 C97 0.3(5) . . . . ?
C92 C93 C98 C97 -179.0(3) . . . . ?
C96 C97 C98 C93 3.0(5) . . . . ?
C100 C97 C98 C93 -177.0(3) . . . . ?
Ti3 O11 C101 C102 96.9(5) . . . . ?
Ti3 O11 C101 C103 -138.4(3) . . . . ?
Ti3 O12 C104 C105 49(15) . . . . ?
Ti3 O12 C104 C106 177(100) . . . . ?
Ti4 O15 C107 C108 -98.1(11) . . . . ?
Ti4 O15 C107 C109 128.0(8) . . . . ?
Ti4 O16 C110 C111 -94.8(5) . . . . ?
Ti4 O16 C110 C112 142.2(4) . . . . ?
C113 C113 C114 C115 -177.5(7) 3_656 . . . ?
C116 C116 C117 C118 178.3(8) 3_556 . . . ?
C116 C117 C118 C217 -6.4(8) . . . . ?
C117 C118 C217 C216 2.2(8) . . . . ?
C118 C217 C216 C216 174.3(10) . . . 3_556 ?
