#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004532.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_7004532
loop_
_publ_author_name
'Zi, Guofu'
'Wang, Qiuwen'
'Xiang, Li'
'Song, Haibin'
_publ_section_title
;
 Lanthanide and group 4 metal complexes with new chiral biaryl-based
 NNO-donor ligands
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5930
_journal_page_last               5944
_journal_paper_doi               10.1039/b808238c
_journal_year                    2008
_chemical_formula_moiety         'C61.25 H56 N6 O2 Ti'
_chemical_formula_sum            'C61.25 H56 N6 O2 Ti'
_chemical_formula_weight         956.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2184(17)
_cell_length_b                   19.767(2)
_cell_length_c                   19.104(2)
_cell_measurement_reflns_used    5629
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.37
_cell_volume                     5684.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24624
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.788925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         18458
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1541P)²+0.0744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                11141
_reflns_number_total             18458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808238c.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5683.8(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7004532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.19735(8) 0.65215(6) 0.55928(6) 0.0453(3) Uani 1 1 d . . .
Ti2 Ti 0.67087(8) 0.75960(7) 0.95740(7) 0.0494(3) Uani 1 1 d . . .
O1 O 0.1115(4) 0.3798(3) 0.6720(3) 0.0798(17) Uani 1 1 d . . .
O2 O 0.1971(4) 0.8584(3) 0.3375(3) 0.0705(15) Uani 1 1 d . . .
O3 O 0.6975(4) 0.5143(3) 1.1384(4) 0.0790(17) Uani 1 1 d . . .
O4 O 0.5767(4) 0.9283(4) 0.6973(3) 0.0818(18) Uani 1 1 d . . .
N1 N 0.2377(4) 0.5670(3) 0.4966(3) 0.0509(15) Uani 1 1 d . . .
N2 N 0.1386(4) 0.5627(3) 0.6038(3) 0.0471(14) Uani 1 1 d . . .
N3 N 0.0801(4) 0.6495(3) 0.4771(3) 0.0498(13) Uani 1 1 d . . .
N4 N 0.2328(4) 0.7180(3) 0.4738(3) 0.0471(14) Uani 1 1 d . . .
N5 N 0.3123(4) 0.6513(3) 0.6166(3) 0.0517(14) Uani 1 1 d . . .
N6 N 0.1440(4) 0.7199(3) 0.6097(4) 0.0579(16) Uani 1 1 d . . .
N7 N 0.6680(4) 0.6651(3) 0.8962(3) 0.0599(16) Uani 1 1 d . . .
N8 N 0.6541(4) 0.6808(3) 1.0352(3) 0.0505(14) Uani 1 1 d . . .
N9 N 0.5274(4) 0.7564(3) 0.9215(3) 0.0527(14) Uani 1 1 d . . .
N10 N 0.6539(4) 0.8095(3) 0.8533(3) 0.0504(14) Uani 1 1 d . . .
N11 N 0.7984(4) 0.7587(4) 0.9735(3) 0.0592(15) Uani 1 1 d . . .
N12 N 0.6526(4) 0.8368(3) 1.0150(3) 0.0555(16) Uani 1 1 d . . .
C1 C 0.2795(5) 0.5520(5) 0.4415(4) 0.060(2) Uani 1 1 d . . .
H1A H 0.3087 0.5838 0.4173 0.073 Uiso 1 1 calc R . .
C2 C 0.2743(6) 0.4850(5) 0.4249(5) 0.075(2) Uani 1 1 d . . .
H2A H 0.2985 0.4638 0.3887 0.090 Uiso 1 1 calc R . .
C3 C 0.2271(6) 0.4550(4) 0.4714(5) 0.068(2) Uani 1 1 d . . .
H3A H 0.2137 0.4092 0.4737 0.082 Uiso 1 1 calc R . .
C4 C 0.2023(5) 0.5064(4) 0.5150(4) 0.0537(18) Uani 1 1 d . . .
C5 C 0.1520(4) 0.5062(4) 0.5709(4) 0.0487(17) Uani 1 1 d . . .
H5A H 0.1281 0.4659 0.5847 0.058 Uiso 1 1 calc R . .
C6 C 0.0867(4) 0.5574(3) 0.6593(4) 0.0431(15) Uani 1 1 d . . .
C7 C 0.0107(5) 0.6002(4) 0.6568(4) 0.0562(19) Uani 1 1 d . . .
H7A H -0.0027 0.6302 0.6193 0.067 Uiso 1 1 calc R . .
C8 C -0.0425(5) 0.5980(4) 0.7077(5) 0.064(2) Uani 1 1 d . . .
H8A H -0.0921 0.6260 0.7041 0.077 Uiso 1 1 calc R . .
C9 C -0.0238(4) 0.5538(4) 0.7661(4) 0.0567(19) Uani 1 1 d . . .
C10 C -0.0798(6) 0.5498(5) 0.8194(5) 0.079(3) Uani 1 1 d . . .
H10A H -0.1305 0.5765 0.8161 0.095 Uiso 1 1 calc R . .
C11 C -0.0593(7) 0.5065(6) 0.8758(6) 0.104(4) Uani 1 1 d . . .
H11A H -0.0955 0.5049 0.9109 0.124 Uiso 1 1 calc R . .
C12 C 0.0155(7) 0.4650(6) 0.8806(5) 0.095(3) Uani 1 1 d . . .
H12A H 0.0287 0.4358 0.9188 0.113 Uiso 1 1 calc R . .
C13 C 0.0690(5) 0.4672(5) 0.8297(5) 0.072(2) Uani 1 1 d . . .
H13A H 0.1189 0.4395 0.8338 0.087 Uiso 1 1 calc R . .
C14 C 0.0505(5) 0.5111(4) 0.7701(4) 0.0513(17) Uani 1 1 d . . .
C15 C 0.1082(5) 0.5132(3) 0.7167(4) 0.0457(16) Uani 1 1 d . . .
C16 C 0.1905(4) 0.4712(4) 0.7254(4) 0.0472(17) Uani 1 1 d . . .
C17 C 0.2709(5) 0.5014(4) 0.7592(4) 0.0553(19) Uani 1 1 d . . .
C18 C 0.2753(5) 0.5682(4) 0.7863(4) 0.059(2) Uani 1 1 d . . .
H18A H 0.2237 0.5940 0.7820 0.071 Uiso 1 1 calc R . .
C19 C 0.3522(6) 0.5954(6) 0.8183(5) 0.080(3) Uani 1 1 d . . .
H19A H 0.3518 0.6392 0.8360 0.096 Uiso 1 1 calc R . .
C20 C 0.4306(7) 0.5606(7) 0.8253(5) 0.091(3) Uani 1 1 d . . .
H20A H 0.4833 0.5807 0.8461 0.110 Uiso 1 1 calc R . .
C21 C 0.4293(6) 0.4954(6) 0.8009(5) 0.085(3) Uani 1 1 d . . .
H21A H 0.4819 0.4707 0.8074 0.102 Uiso 1 1 calc R . .
C22 C 0.3520(5) 0.4645(5) 0.7666(4) 0.062(2) Uani 1 1 d . . .
C23 C 0.3486(6) 0.3973(5) 0.7414(5) 0.071(2) Uani 1 1 d . . .
H23A H 0.4008 0.3721 0.7464 0.086 Uiso 1 1 calc R . .
C24 C 0.2721(7) 0.3682(5) 0.7103(5) 0.080(3) Uani 1 1 d . . .
H24A H 0.2721 0.3238 0.6944 0.096 Uiso 1 1 calc R . .
C25 C 0.1919(5) 0.4061(4) 0.7022(4) 0.0551(19) Uani 1 1 d . . .
C26 C 0.1106(9) 0.3158(5) 0.6347(7) 0.113(4) Uani 1 1 d . . .
H26A H 0.0504 0.3033 0.6174 0.170 Uiso 1 1 calc R . .
H26B H 0.1377 0.2816 0.6665 0.170 Uiso 1 1 calc R . .
H26C H 0.1433 0.3203 0.5957 0.170 Uiso 1 1 calc R . .
C27 C 0.0013(5) 0.6198(4) 0.4620(5) 0.062(2) Uani 1 1 d . . .
H27A H -0.0248 0.5938 0.4939 0.075 Uiso 1 1 calc R . .
C28 C -0.0380(5) 0.6324(4) 0.3919(5) 0.069(2) Uani 1 1 d . . .
H28A H -0.0927 0.6168 0.3697 0.082 Uiso 1 1 calc R . .
C29 C 0.0223(5) 0.6732(4) 0.3625(4) 0.062(2) Uani 1 1 d . . .
H29A H 0.0157 0.6904 0.3167 0.074 Uiso 1 1 calc R . .
C30 C 0.0947(4) 0.6828(4) 0.4161(4) 0.0494(17) Uani 1 1 d . . .
C31 C 0.1741(5) 0.7185(4) 0.4182(4) 0.0539(18) Uani 1 1 d . . .
H31A H 0.1847 0.7429 0.3787 0.065 Uiso 1 1 calc R . .
C32 C 0.3123(4) 0.7551(4) 0.4708(3) 0.0479(16) Uani 1 1 d . . .
C33 C 0.3947(5) 0.7181(4) 0.4809(4) 0.0569(19) Uani 1 1 d . . .
H33A H 0.3948 0.6723 0.4920 0.068 Uiso 1 1 calc R . .
C34 C 0.4739(5) 0.7504(5) 0.4741(4) 0.062(2) Uani 1 1 d . . .
H34A H 0.5266 0.7259 0.4812 0.075 Uiso 1 1 calc R . .
C35 C 0.4760(5) 0.8171(5) 0.4572(4) 0.060(2) Uani 1 1 d . . .
C36 C 0.5551(5) 0.8497(6) 0.4459(5) 0.077(3) Uani 1 1 d . . .
H36A H 0.6075 0.8249 0.4503 0.093 Uiso 1 1 calc R . .
C37 C 0.5572(7) 0.9161(7) 0.4288(7) 0.103(4) Uani 1 1 d . . .
H37A H 0.6102 0.9363 0.4213 0.123 Uiso 1 1 calc R . .
C38 C 0.4794(8) 0.9535(6) 0.4228(7) 0.108(4) Uani 1 1 d . . .
H38A H 0.4809 0.9989 0.4100 0.130 Uiso 1 1 calc R . .
C39 C 0.3989(6) 0.9255(5) 0.4353(6) 0.085(3) Uani 1 1 d . . .
H39A H 0.3486 0.9524 0.4338 0.102 Uiso 1 1 calc R . .
C40 C 0.3950(5) 0.8569(4) 0.4499(4) 0.0557(19) Uani 1 1 d . . .
C41 C 0.3125(4) 0.8231(4) 0.4587(4) 0.0474(17) Uani 1 1 d . . .
C42 C 0.2321(4) 0.8667(4) 0.4603(4) 0.0498(18) Uani 1 1 d . . .
C43 C 0.2161(5) 0.8934(3) 0.5252(4) 0.0517(18) Uani 1 1 d . . .
C44 C 0.2723(5) 0.8814(4) 0.5897(5) 0.066(2) Uani 1 1 d . . .
H44A H 0.3228 0.8550 0.5895 0.079 Uiso 1 1 calc R . .
C45 C 0.2549(7) 0.9073(5) 0.6520(5) 0.083(3) Uani 1 1 d . . .
H45A H 0.2936 0.8987 0.6935 0.099 Uiso 1 1 calc R . .
C46 C 0.1809(8) 0.9459(5) 0.6543(7) 0.090(3) Uani 1 1 d . . .
H46A H 0.1704 0.9637 0.6974 0.108 Uiso 1 1 calc R . .
C47 C 0.1231(7) 0.9586(5) 0.5959(6) 0.080(3) Uani 1 1 d . . .
H47A H 0.0718 0.9834 0.5988 0.097 Uiso 1 1 calc R . .
C48 C 0.1406(6) 0.9341(4) 0.5292(5) 0.067(2) Uani 1 1 d . . .
C49 C 0.0826(6) 0.9460(5) 0.4657(6) 0.083(3) Uani 1 1 d . . .
H49A H 0.0303 0.9698 0.4676 0.099 Uiso 1 1 calc R . .
C50 C 0.1002(6) 0.9241(5) 0.4027(6) 0.075(3) Uani 1 1 d . . .
H50A H 0.0625 0.9351 0.3614 0.090 Uiso 1 1 calc R . .
C51 C 0.1764(5) 0.8844(4) 0.3997(5) 0.060(2) Uani 1 1 d . . .
C52 C 0.1452(8) 0.8774(8) 0.2729(6) 0.116(4) Uani 1 1 d . . .
H52A H 0.1682 0.8560 0.2343 0.174 Uiso 1 1 calc R . .
H52B H 0.1474 0.9256 0.2676 0.174 Uiso 1 1 calc R . .
H52C H 0.0848 0.8635 0.2731 0.174 Uiso 1 1 calc R . .
C53 C 0.3733(6) 0.5948(5) 0.6242(5) 0.074(2) Uani 1 1 d . . .
H53A H 0.4261 0.6072 0.6555 0.111 Uiso 1 1 calc R . .
H53B H 0.3884 0.5830 0.5787 0.111 Uiso 1 1 calc R . .
H53C H 0.3458 0.5568 0.6435 0.111 Uiso 1 1 calc R . .
C54 C 0.3563(6) 0.7114(5) 0.6525(4) 0.070(2) Uani 1 1 d . . .
H54A H 0.4131 0.6987 0.6777 0.105 Uiso 1 1 calc R . .
H54B H 0.3200 0.7294 0.6851 0.105 Uiso 1 1 calc R . .
H54C H 0.3642 0.7452 0.6178 0.105 Uiso 1 1 calc R . .
C55 C 0.1586(7) 0.7288(5) 0.6876(5) 0.085(3) Uani 1 1 d . . .
H55A H 0.1241 0.7664 0.7000 0.128 Uiso 1 1 calc R . .
H55B H 0.2205 0.7372 0.7035 0.128 Uiso 1 1 calc R . .
H55C H 0.1407 0.6885 0.7097 0.128 Uiso 1 1 calc R . .
C56 C 0.0738(6) 0.7658(5) 0.5804(6) 0.080(3) Uani 1 1 d . . .
H56A H 0.0583 0.7945 0.6173 0.121 Uiso 1 1 calc R . .
H56B H 0.0226 0.7403 0.5602 0.121 Uiso 1 1 calc R . .
H56C H 0.0939 0.7931 0.5443 0.121 Uiso 1 1 calc R . .
C57 C 0.6752(5) 0.6404(5) 0.8316(4) 0.072(2) Uani 1 1 d . . .
H57A H 0.6801 0.6667 0.7920 0.086 Uiso 1 1 calc R . .
C58 C 0.6741(6) 0.5684(5) 0.8324(6) 0.084(3) Uani 1 1 d . . .
H58A H 0.6778 0.5398 0.7943 0.100 Uiso 1 1 calc R . .
C59 C 0.6668(6) 0.5499(5) 0.8981(5) 0.073(2) Uani 1 1 d . . .
H59A H 0.6655 0.5057 0.9145 0.088 Uiso 1 1 calc R . .
C60 C 0.6614(5) 0.6079(4) 0.9380(5) 0.064(2) Uani 1 1 d . . .
C61 C 0.6521(5) 0.6194(4) 1.0091(4) 0.059(2) Uani 1 1 d . . .
H61A H 0.6444 0.5828 1.0382 0.071 Uiso 1 1 calc R . .
C62 C 0.6443(5) 0.6852(4) 1.1086(4) 0.0501(17) Uani 1 1 d . . .
C63 C 0.5757(5) 0.7282(4) 1.1262(4) 0.0528(18) Uani 1 1 d . . .
H63A H 0.5429 0.7541 1.0909 0.063 Uiso 1 1 calc R . .
C64 C 0.5576(5) 0.7320(4) 1.1928(5) 0.063(2) Uani 1 1 d . . .
H64A H 0.5110 0.7592 1.2024 0.076 Uiso 1 1 calc R . .
C65 C 0.6075(5) 0.6960(4) 1.2484(4) 0.0580(19) Uani 1 1 d . . .
C66 C 0.5887(7) 0.6967(6) 1.3183(5) 0.089(3) Uani 1 1 d . . .
H66A H 0.5434 0.7245 1.3294 0.107 Uiso 1 1 calc R . .
C67 C 0.6351(7) 0.6580(8) 1.3705(5) 0.119(5) Uani 1 1 d . . .
H67A H 0.6208 0.6589 1.4162 0.142 Uiso 1 1 calc R . .
C68 C 0.7053(7) 0.6165(7) 1.3541(5) 0.110(4) Uani 1 1 d . . .
H68A H 0.7373 0.5897 1.3889 0.132 Uiso 1 1 calc R . .
C69 C 0.7251(6) 0.6159(5) 1.2883(5) 0.082(3) Uani 1 1 d . . .
H69A H 0.7717 0.5886 1.2788 0.098 Uiso 1 1 calc R . .
C70 C 0.6793(4) 0.6546(5) 1.2326(4) 0.0574(18) Uani 1 1 d . . .
C71 C 0.6982(4) 0.6524(4) 1.1620(4) 0.0498(16) Uani 1 1 d . . .
C72 C 0.7796(5) 0.6131(4) 1.1488(4) 0.0580(19) Uani 1 1 d . . .
C73 C 0.8648(5) 0.6490(5) 1.1546(4) 0.0601(19) Uani 1 1 d . . .
C74 C 0.8725(6) 0.7183(5) 1.1702(5) 0.074(2) Uani 1 1 d . . .
H74A H 0.8225 0.7427 1.1778 0.088 Uiso 1 1 calc R . .
C75 C 0.9527(6) 0.7505(6) 1.1746(5) 0.085(3) Uani 1 1 d . . .
H75A H 0.9560 0.7966 1.1842 0.102 Uiso 1 1 calc R . .
C76 C 1.0285(7) 0.7159(8) 1.1650(6) 0.094(3) Uani 1 1 d . . .
H76A H 1.0824 0.7387 1.1682 0.112 Uiso 1 1 calc R . .
C77 C 1.0243(5) 0.6504(8) 1.1513(5) 0.092(3) Uani 1 1 d . . .
H77A H 1.0762 0.6275 1.1456 0.111 Uiso 1 1 calc R . .
C78 C 0.9418(6) 0.6134(6) 1.1449(5) 0.073(2) Uani 1 1 d . . .
C79 C 0.9341(7) 0.5440(7) 1.1322(6) 0.098(3) Uani 1 1 d . . .
H79A H 0.9848 0.5196 1.1263 0.118 Uiso 1 1 calc R . .
C80 C 0.8543(7) 0.5102(6) 1.1280(6) 0.095(3) Uani 1 1 d . . .
H80A H 0.8513 0.4641 1.1181 0.113 Uiso 1 1 calc R . .
C81 C 0.7796(6) 0.5448(4) 1.1383(5) 0.065(2) Uani 1 1 d . . .
C82 C 0.6906(8) 0.4462(6) 1.1219(7) 0.114(4) Uani 1 1 d . . .
H82A H 0.6309 0.4312 1.1235 0.171 Uiso 1 1 calc R . .
H82B H 0.7309 0.4210 1.1555 0.171 Uiso 1 1 calc R . .
H82C H 0.7051 0.4392 1.0752 0.171 Uiso 1 1 calc R . .
C83 C 0.4499(5) 0.7411(4) 0.9439(4) 0.059(2) Uani 1 1 d . . .
H83A H 0.4456 0.7206 0.9871 0.070 Uiso 1 1 calc R . .
C84 C 0.3780(5) 0.7594(4) 0.8956(4) 0.064(2) Uani 1 1 d . . .
H84A H 0.3184 0.7535 0.9000 0.076 Uiso 1 1 calc R . .
C85 C 0.4117(5) 0.7886(4) 0.8389(5) 0.067(2) Uani 1 1 d . . .
H85A H 0.3794 0.8059 0.7977 0.081 Uiso 1 1 calc R . .
C86 C 0.5029(5) 0.7864(4) 0.8563(4) 0.0546(19) Uani 1 1 d . . .
C87 C 0.5726(5) 0.8127(4) 0.8231(4) 0.0549(18) Uani 1 1 d . . .
H87A H 0.5595 0.8328 0.7788 0.066 Uiso 1 1 calc R . .
C88 C 0.7223(4) 0.8392(4) 0.8186(4) 0.0500(18) Uani 1 1 d . . .
C89 C 0.7943(5) 0.7960(5) 0.8056(4) 0.069(2) Uani 1 1 d . . .
H89A H 0.7948 0.7509 0.8195 0.083 Uiso 1 1 calc R . .
C90 C 0.8605(6) 0.8201(6) 0.7736(5) 0.079(3) Uani 1 1 d . . .
H90A H 0.9051 0.7909 0.7638 0.095 Uiso 1 1 calc R . .
C91 C 0.8636(6) 0.8887(6) 0.7546(5) 0.077(3) Uani 1 1 d . . .
C92 C 0.9371(7) 0.9140(8) 0.7227(6) 0.104(4) Uani 1 1 d . . .
H92A H 0.9828 0.8856 0.7136 0.125 Uiso 1 1 calc R . .
C93 C 0.9370(8) 0.9828(8) 0.7060(6) 0.105(4) Uani 1 1 d . . .
H93A H 0.9827 0.9998 0.6837 0.126 Uiso 1 1 calc R . .
C94 C 0.8715(7) 1.0269(6) 0.7213(5) 0.089(3) Uani 1 1 d . . .
H94A H 0.8748 1.0730 0.7123 0.106 Uiso 1 1 calc R . .
C95 C 0.8018(6) 1.0004(5) 0.7499(4) 0.072(2) Uani 1 1 d . . .
H95A H 0.7564 1.0293 0.7585 0.087 Uiso 1 1 calc R . .
C96 C 0.7955(4) 0.9321(4) 0.7668(4) 0.0542(19) Uani 1 1 d . . .
C97 C 0.7214(5) 0.9061(4) 0.7991(4) 0.057(2) Uani 1 1 d . . .
C98 C 0.6496(4) 0.9533(4) 0.8102(4) 0.0505(18) Uani 1 1 d . . .
C99 C 0.6568(5) 0.9926(4) 0.8735(4) 0.0538(18) Uani 1 1 d . . .
C100 C 0.7339(7) 0.9896(4) 0.9259(4) 0.072(2) Uani 1 1 d . . .
H10B H 0.7813 0.9618 0.9191 0.086 Uiso 1 1 calc R . .
C101 C 0.7380(8) 1.0277(6) 0.9861(5) 0.094(3) Uani 1 1 d . . .
H10C H 0.7882 1.0250 1.0203 0.113 Uiso 1 1 calc R . .
C102 C 0.6664(10) 1.0715(6) 0.9978(7) 0.107(4) Uani 1 1 d . . .
H10D H 0.6693 1.0968 1.0391 0.128 Uiso 1 1 calc R . .
C103 C 0.5959(9) 1.0750(5) 0.9478(7) 0.097(3) Uani 1 1 d . . .
H10E H 0.5497 1.1037 0.9550 0.116 Uiso 1 1 calc R . .
C104 C 0.5874(6) 1.0379(5) 0.8852(5) 0.074(2) Uani 1 1 d . . .
C105 C 0.5157(7) 1.0455(6) 0.8332(7) 0.089(3) Uani 1 1 d . . .
H10F H 0.4712 1.0759 0.8404 0.107 Uiso 1 1 calc R . .
C106 C 0.5074(6) 1.0096(6) 0.7706(6) 0.085(3) Uani 1 1 d . . .
H10G H 0.4573 1.0143 0.7367 0.102 Uiso 1 1 calc R . .
C107 C 0.5781(6) 0.9646(5) 0.7595(5) 0.068(2) Uani 1 1 d . . .
C108 C 0.5113(7) 0.9436(8) 0.6390(5) 0.127(5) Uani 1 1 d . . .
H10H H 0.5203 0.9158 0.5994 0.190 Uiso 1 1 calc R . .
H10I H 0.5158 0.9904 0.6267 0.190 Uiso 1 1 calc R . .
H10J H 0.4534 0.9349 0.6513 0.190 Uiso 1 1 calc R . .
C109 C 0.8574(5) 0.6993(5) 0.9694(5) 0.082(3) Uani 1 1 d . . .
H10K H 0.9184 0.7133 0.9801 0.123 Uiso 1 1 calc R . .
H10L H 0.8468 0.6806 0.9225 0.123 Uiso 1 1 calc R . .
H10M H 0.8453 0.6657 1.0029 0.123 Uiso 1 1 calc R . .
C110 C 0.8552(6) 0.8213(5) 0.9827(5) 0.077(3) Uani 1 1 d . . .
H11B H 0.9167 0.8086 0.9901 0.116 Uiso 1 1 calc R . .
H11C H 0.8420 0.8464 1.0229 0.116 Uiso 1 1 calc R . .
H11D H 0.8431 0.8488 0.9410 0.116 Uiso 1 1 calc R . .
C111 C 0.7108(7) 0.8534(5) 1.0809(5) 0.081(3) Uani 1 1 d . . .
H11E H 0.6899 0.8939 1.1008 0.121 Uiso 1 1 calc R . .
H11F H 0.7703 0.8604 1.0712 0.121 Uiso 1 1 calc R . .
H11G H 0.7104 0.8169 1.1139 0.121 Uiso 1 1 calc R . .
C112 C 0.5764(6) 0.8819(4) 1.0064(5) 0.071(2) Uani 1 1 d . . .
H11H H 0.5848 0.9163 1.0423 0.106 Uiso 1 1 calc R . .
H11I H 0.5237 0.8565 1.0106 0.106 Uiso 1 1 calc R . .
H11J H 0.5704 0.9028 0.9605 0.106 Uiso 1 1 calc R . .
C113 C 0.3152(15) 0.6647(6) 0.2541(9) 0.114(7) Uani 0.50 1 d PDU . .
H11K H 0.3372 0.6674 0.3038 0.170 Uiso 0.50 1 calc PR . .
H11L H 0.3473 0.6304 0.2329 0.170 Uiso 0.50 1 calc PR . .
H11M H 0.2532 0.6534 0.2476 0.170 Uiso 0.50 1 calc PR . .
C114 C 0.3276(6) 0.7312(4) 0.2201(5) 0.059(4) Uani 0.50 1 d PGDU . .
C115 C 0.3505(6) 0.7874(5) 0.2627(4) 0.062(4) Uani 0.50 1 d PGDU . .
H115 H 0.3545 0.7838 0.3116 0.075 Uiso 0.50 1 calc PR . .
C116 C 0.3675(7) 0.8490(4) 0.2322(7) 0.081(5) Uani 0.50 1 d PGU . .
H116 H 0.3828 0.8865 0.2607 0.097 Uiso 0.50 1 calc PR . .
C117 C 0.3616(8) 0.8544(5) 0.1591(7) 0.098(6) Uani 0.50 1 d PGU . .
H117 H 0.3729 0.8956 0.1387 0.117 Uiso 0.50 1 calc PR . .
C118 C 0.3387(7) 0.7982(6) 0.1165(4) 0.087(5) Uani 0.50 1 d PGU . .
H118 H 0.3347 0.8018 0.0676 0.104 Uiso 0.50 1 calc PR . .
C119 C 0.3217(6) 0.7366(5) 0.1470(5) 0.061(4) Uani 0.50 1 d PGDU . .
H119 H 0.3064 0.6991 0.1185 0.073 Uiso 0.50 1 calc PR . .
C120 C 0.6428(17) 0.7886(9) 0.6344(16) 0.156(11) Uani 0.50 1 d PDU . .
H12B H 0.6765 0.8286 0.6282 0.234 Uiso 0.50 1 calc PR . .
H12C H 0.6355 0.7843 0.6833 0.234 Uiso 0.50 1 calc PR . .
H12D H 0.5855 0.7918 0.6059 0.234 Uiso 0.50 1 calc PR . .
C121 C 0.6906(8) 0.7282(6) 0.6126(7) 0.089(6) Uani 0.50 1 d PGDU . .
C122 C 0.7616(9) 0.7361(7) 0.5752(8) 0.125(8) Uani 0.50 1 d PGDU . .
H122 H 0.7831 0.7792 0.5677 0.150 Uiso 0.50 1 calc PR . .
C123 C 0.8006(9) 0.6797(10) 0.5490(7) 0.111(7) Uani 0.50 1 d PGU . .
H123 H 0.8481 0.6850 0.5240 0.133 Uiso 0.50 1 calc PR . .
C124 C 0.7686(11) 0.6154(8) 0.5603(8) 0.117(8) Uani 0.50 1 d PGU . .
H124 H 0.7946 0.5777 0.5428 0.140 Uiso 0.50 1 calc PR . .
C125 C 0.6975(11) 0.6075(6) 0.5977(9) 0.175(13) Uani 0.50 1 d PGU . .
H125 H 0.6760 0.5644 0.6052 0.210 Uiso 0.50 1 calc PR . .
C126 C 0.6585(8) 0.6639(8) 0.6238(7) 0.088(5) Uani 0.50 1 d PGDU . .
H126 H 0.6110 0.6586 0.6488 0.105 Uiso 0.50 1 calc PR . .
C127 C 0.8915(14) 0.1544(7) 0.0906(10) 0.110(7) Uani 0.50 1 d PDU . .
H12E H 0.8343 0.1436 0.1030 0.165 Uiso 0.50 1 calc PR . .
H12F H 0.9367 0.1448 0.1299 0.165 Uiso 0.50 1 calc PR . .
H12G H 0.9016 0.1277 0.0505 0.165 Uiso 0.50 1 calc PR . .
C128 C 0.8943(9) 0.2271(6) 0.0724(6) 0.144(10) Uani 0.50 1 d PGDU . .
C129 C 0.8765(8) 0.2468(6) 0.0019(5) 0.067(4) Uani 0.50 1 d PGDU . .
H129 H 0.8590 0.2148 -0.0331 0.081 Uiso 0.50 1 calc PR . .
C130 C 0.8849(9) 0.3143(7) -0.0164(6) 0.131(9) Uani 0.50 1 d PGU . .
H130 H 0.8730 0.3275 -0.0636 0.157 Uiso 0.50 1 calc PR . .
C131 C 0.9111(10) 0.3621(5) 0.0358(8) 0.104(7) Uani 0.50 1 d PGU . .
H131 H 0.9167 0.4073 0.0236 0.125 Uiso 0.50 1 calc PR . .
C132 C 0.9289(9) 0.3425(6) 0.1064(7) 0.111(7) Uani 0.50 1 d PGU . .
H132 H 0.9464 0.3745 0.1413 0.133 Uiso 0.50 1 calc PR . .
C133 C 0.9205(8) 0.2750(7) 0.1246(5) 0.084(5) Uani 0.50 1 d PGDU . .
H133 H 0.9325 0.2618 0.1718 0.101 Uiso 0.50 1 calc PR . .
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
N6 Ti1 N5 98.0(3) . . ?
N6 Ti1 N3 90.9(3) . . ?
N5 Ti1 N3 169.2(2) . . ?
N6 Ti1 N1 170.9(3) . . ?
N5 Ti1 N1 90.0(2) . . ?
N3 Ti1 N1 81.7(2) . . ?
N6 Ti1 N2 98.2(2) . . ?
N5 Ti1 N2 99.2(2) . . ?
N3 Ti1 N2 85.6(2) . . ?
N1 Ti1 N2 76.0(2) . . ?
N6 Ti1 N4 97.3(2) . . ?
N5 Ti1 N4 97.2(2) . . ?
N3 Ti1 N4 75.4(2) . . ?
N1 Ti1 N4 86.0(2) . . ?
N2 Ti1 N4 155.6(2) . . ?
N11 Ti2 N12 98.2(3) . . ?
N11 Ti2 N9 170.8(2) . . ?
N12 Ti2 N9 88.9(3) . . ?
N11 Ti2 N8 95.8(3) . . ?
N12 Ti2 N8 97.8(2) . . ?
N9 Ti2 N8 88.9(2) . . ?
N11 Ti2 N10 97.5(2) . . ?
N12 Ti2 N10 98.8(2) . . ?
N9 Ti2 N10 75.6(2) . . ?
N8 Ti2 N10 157.0(2) . . ?
N11 Ti2 N7 91.0(3) . . ?
N12 Ti2 N7 169.5(3) . . ?
N9 Ti2 N7 82.4(2) . . ?
N8 Ti2 N7 76.2(3) . . ?
N10 Ti2 N7 84.8(2) . . ?
C25 O1 C26 118.6(8) . . ?
C51 O2 C52 119.0(7) . . ?
C81 O3 C82 117.4(8) . . ?
C107 O4 C108 119.0(9) . . ?
C1 N1 C4 104.8(6) . . ?
C1 N1 Ti1 142.9(5) . . ?
C4 N1 Ti1 112.0(5) . . ?
C5 N2 C6 116.2(6) . . ?
C5 N2 Ti1 113.3(5) . . ?
C6 N2 Ti1 130.5(4) . . ?
C27 N3 C30 106.2(6) . . ?
C27 N3 Ti1 141.1(5) . . ?
C30 N3 Ti1 112.1(4) . . ?
C31 N4 C32 117.1(6) . . ?
C31 N4 Ti1 113.5(5) . . ?
C32 N4 Ti1 129.3(4) . . ?
C53 N5 C54 109.5(6) . . ?
C53 N5 Ti1 125.6(5) . . ?
C54 N5 Ti1 124.6(5) . . ?
C56 N6 C55 107.8(7) . . ?
C56 N6 Ti1 126.3(6) . . ?
C55 N6 Ti1 125.5(6) . . ?
C57 N7 C60 104.7(7) . . ?
C57 N7 Ti2 142.8(6) . . ?
C60 N7 Ti2 112.4(5) . . ?
C61 N8 C62 115.4(6) . . ?
C61 N8 Ti2 113.5(5) . . ?
C62 N8 Ti2 131.1(5) . . ?
C83 N9 C86 104.5(6) . . ?
C83 N9 Ti2 141.8(5) . . ?
C86 N9 Ti2 113.2(5) . . ?
C87 N10 C88 119.1(6) . . ?
C87 N10 Ti2 113.8(5) . . ?
C88 N10 Ti2 127.1(4) . . ?
C109 N11 C110 108.3(6) . . ?
C109 N11 Ti2 127.1(6) . . ?
C110 N11 Ti2 124.1(5) . . ?
C112 N12 C111 109.3(7) . . ?
C112 N12 Ti2 127.0(5) . . ?
C111 N12 Ti2 123.3(6) . . ?
N1 C1 C2 112.3(8) . . ?
N1 C1 H1A 123.8 . . ?
C2 C1 H1A 123.8 . . ?
C3 C2 C1 106.9(8) . . ?
C3 C2 H2A 126.5 . . ?
C1 C2 H2A 126.5 . . ?
C2 C3 C4 106.7(8) . . ?
C2 C3 H3A 126.7 . . ?
C4 C3 H3A 126.7 . . ?
N1 C4 C5 118.2(7) . . ?
N1 C4 C3 109.2(7) . . ?
C5 C4 C3 132.6(7) . . ?
N2 C5 C4 120.3(7) . . ?
N2 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C15 C6 N2 122.7(6) . . ?
C15 C6 C7 119.3(6) . . ?
N2 C6 C7 118.0(6) . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C14 C9 C8 118.8(7) . . ?
C14 C9 C10 119.3(7) . . ?
C8 C9 C10 121.8(7) . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 120.4(9) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.2(9) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 121.5(8) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C9 C14 C13 118.2(7) . . ?
C9 C14 C15 120.9(6) . . ?
C13 C14 C15 120.9(7) . . ?
C6 C15 C14 118.4(6) . . ?
C6 C15 C16 121.9(6) . . ?
C14 C15 C16 119.7(6) . . ?
C25 C16 C17 119.3(7) . . ?
C25 C16 C15 122.9(7) . . ?
C17 C16 C15 117.8(6) . . ?
C18 C17 C22 116.7(7) . . ?
C18 C17 C16 123.2(7) . . ?
C22 C17 C16 120.1(7) . . ?
C19 C18 C17 121.9(8) . . ?
C19 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C18 C19 C20 122.1(10) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C19 C20 C21 118.1(9) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
C20 C21 C22 122.6(9) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C21 C22 C23 123.8(8) . . ?
C21 C22 C17 118.6(9) . . ?
C23 C22 C17 117.5(7) . . ?
C24 C23 C22 122.3(8) . . ?
C24 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C23 C24 C25 119.5(9) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C16 C25 O1 116.0(7) . . ?
C16 C25 C24 121.1(8) . . ?
O1 C25 C24 122.9(8) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 111.9(7) . . ?
N3 C27 H27A 124.1 . . ?
C28 C27 H27A 124.1 . . ?
C29 C28 C27 105.8(7) . . ?
C29 C28 H28A 127.1 . . ?
C27 C28 H28A 127.1 . . ?
C28 C29 C30 106.0(7) . . ?
C28 C29 H29A 127.0 . . ?
C30 C29 H29A 127.0 . . ?
N3 C30 C31 117.5(6) . . ?
N3 C30 C29 110.1(6) . . ?
C31 C30 C29 132.4(7) . . ?
N4 C31 C30 121.0(7) . . ?
N4 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C41 C32 N4 122.6(6) . . ?
C41 C32 C33 120.0(7) . . ?
N4 C32 C33 117.5(7) . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 121.4(7) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C34 C35 C36 122.1(8) . . ?
C34 C35 C40 119.9(7) . . ?
C36 C35 C40 117.9(8) . . ?
C37 C36 C35 122.2(9) . . ?
C37 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
C36 C37 C38 119.1(9) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
C37 C38 C39 122.2(10) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C40 C39 C38 119.1(9) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C39 C40 C35 119.3(7) . . ?
C39 C40 C41 122.4(7) . . ?
C35 C40 C41 118.4(7) . . ?
C32 C41 C40 119.8(6) . . ?
C32 C41 C42 122.6(6) . . ?
C40 C41 C42 117.4(6) . . ?
C51 C42 C43 118.8(7) . . ?
C51 C42 C41 122.2(7) . . ?
C43 C42 C41 118.9(7) . . ?
C42 C43 C48 120.7(8) . . ?
C42 C43 C44 123.1(7) . . ?
C48 C43 C44 116.2(8) . . ?
C45 C44 C43 122.0(8) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C44 C45 C46 120.5(10) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C47 C46 C45 121.4(10) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C48 119.7(9) . . ?
C46 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 . . ?
C43 C48 C49 117.4(8) . . ?
C43 C48 C47 120.2(8) . . ?
C49 C48 C47 122.4(8) . . ?
C50 C49 C48 122.3(8) . . ?
C50 C49 H49A 118.8 . . ?
C48 C49 H49A 118.8 . . ?
C49 C50 C51 119.4(8) . . ?
C49 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
O2 C51 C42 116.2(7) . . ?
O2 C51 C50 122.7(8) . . ?
C42 C51 C50 121.1(8) . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 H55A 109.5 . . ?
N6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 C58 110.5(9) . . ?
N7 C57 H57A 124.8 . . ?
C58 C57 H57A 124.8 . . ?
C59 C58 C57 106.7(8) . . ?
C59 C58 H58A 126.7 . . ?
C57 C58 H58A 126.7 . . ?
C58 C59 C60 108.2(9) . . ?
C58 C59 H59A 125.9 . . ?
C60 C59 H59A 125.9 . . ?
N7 C60 C59 109.9(8) . . ?
N7 C60 C61 116.6(7) . . ?
C59 C60 C61 133.5(9) . . ?
N8 C61 C60 121.2(8) . . ?
N8 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C71 C62 C63 119.0(7) . . ?
C71 C62 N8 124.1(6) . . ?
C63 C62 N8 116.9(6) . . ?
C64 C63 C62 121.1(7) . . ?
C64 C63 H63A 119.5 . . ?
C62 C63 H63A 119.5 . . ?
C63 C64 C65 121.7(7) . . ?
C63 C64 H64A 119.2 . . ?
C65 C64 H64A 119.2 . . ?
C64 C65 C66 123.4(8) . . ?
C64 C65 C70 118.3(7) . . ?
C66 C65 C70 118.3(8) . . ?
C67 C66 C65 122.1(9) . . ?
C67 C66 H66A 118.9 . . ?
C65 C66 H66A 118.9 . . ?
C66 C67 C68 119.1(9) . . ?
C66 C67 H67A 120.4 . . ?
C68 C67 H67A 120.4 . . ?
C69 C68 C67 119.7(10) . . ?
C69 C68 H68A 120.2 . . ?
C67 C68 H68A 120.2 . . ?
C68 C69 C70 123.4(9) . . ?
C68 C69 H69A 118.3 . . ?
C70 C69 H69A 118.3 . . ?
C69 C70 C71 123.6(7) . . ?
C69 C70 C65 117.3(7) . . ?
C71 C70 C65 119.1(7) . . ?
C62 C71 C70 120.5(6) . . ?
C62 C71 C72 122.1(6) . . ?
C70 C71 C72 117.4(6) . . ?
C81 C72 C73 118.0(7) . . ?
C81 C72 C71 123.4(7) . . ?
C73 C72 C71 118.3(7) . . ?
C78 C73 C74 118.2(8) . . ?
C78 C73 C72 119.6(9) . . ?
C74 C73 C72 122.2(7) . . ?
C75 C74 C73 120.8(9) . . ?
C75 C74 H74A 119.6 . . ?
C73 C74 H74A 119.6 . . ?
C74 C75 C76 121.3(11) . . ?
C74 C75 H75A 119.3 . . ?
C76 C75 H75A 119.3 . . ?
C77 C76 C75 119.8(10) . . ?
C77 C76 H76A 120.1 . . ?
C75 C76 H76A 120.1 . . ?
C76 C77 C78 122.0(10) . . ?
C76 C77 H77A 119.0 . . ?
C78 C77 H77A 119.0 . . ?
C79 C78 C73 117.8(9) . . ?
C79 C78 C77 124.3(10) . . ?
C73 C78 C77 117.9(10) . . ?
C80 C79 C78 122.5(9) . . ?
C80 C79 H79A 118.8 . . ?
C78 C79 H79A 118.8 . . ?
C81 C80 C79 119.6(10) . . ?
C81 C80 H80A 120.2 . . ?
C79 C80 H80A 120.2 . . ?
C80 C81 C72 122.3(9) . . ?
C80 C81 O3 123.5(9) . . ?
C72 C81 O3 114.2(7) . . ?
O3 C82 H82A 109.5 . . ?
O3 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O3 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N9 C83 C84 112.1(7) . . ?
N9 C83 H83A 124.0 . . ?
C84 C83 H83A 124.0 . . ?
C83 C84 C85 106.5(7) . . ?
C83 C84 H84A 126.7 . . ?
C85 C84 H84A 126.7 . . ?
C86 C85 C84 105.9(7) . . ?
C86 C85 H85A 127.1 . . ?
C84 C85 H85A 127.1 . . ?
C85 C86 N9 111.0(7) . . ?
C85 C86 C87 132.5(8) . . ?
N9 C86 C87 116.3(6) . . ?
N10 C87 C86 121.1(7) . . ?
N10 C87 H87A 119.5 . . ?
C86 C87 H87A 119.5 . . ?
C97 C88 N10 122.6(6) . . ?
C97 C88 C89 120.2(7) . . ?
N10 C88 C89 117.2(7) . . ?
C90 C89 C88 120.7(9) . . ?
C90 C89 H89A 119.7 . . ?
C88 C89 H89A 119.7 . . ?
C89 C90 C91 121.1(8) . . ?
C89 C90 H90A 119.5 . . ?
C91 C90 H90A 119.5 . . ?
C96 C91 C90 119.8(8) . . ?
C96 C91 C92 120.1(10) . . ?
C90 C91 C92 120.1(10) . . ?
C93 C92 C91 117.4(11) . . ?
C93 C92 H92A 121.3 . . ?
C91 C92 H92A 121.3 . . ?
C94 C93 C92 122.7(9) . . ?
C94 C93 H93A 118.7 . . ?
C92 C93 H93A 118.7 . . ?
C95 C94 C93 117.9(10) . . ?
C95 C94 H94A 121.1 . . ?
C93 C94 H94A 121.1 . . ?
C94 C95 C96 123.2(10) . . ?
C94 C95 H95A 118.4 . . ?
C96 C95 H95A 118.4 . . ?
C91 C96 C95 118.7(7) . . ?
C91 C96 C97 119.8(8) . . ?
C95 C96 C97 121.5(7) . . ?
C88 C97 C96 118.4(7) . . ?
C88 C97 C98 123.3(7) . . ?
C96 C97 C98 118.3(7) . . ?
C107 C98 C99 117.8(7) . . ?
C107 C98 C97 122.1(7) . . ?
C99 C98 C97 119.9(6) . . ?
C100 C99 C104 117.9(8) . . ?
C100 C99 C98 121.6(7) . . ?
C104 C99 C98 120.6(8) . . ?
C101 C100 C99 119.8(9) . . ?
C101 C100 H10B 120.1 . . ?
C99 C100 H10B 120.1 . . ?
C100 C101 C102 121.4(11) . . ?
C100 C101 H10C 119.3 . . ?
C102 C101 H10C 119.3 . . ?
C103 C102 C101 118.1(10) . . ?
C103 C102 H10D 121.0 . . ?
C101 C102 H10D 121.0 . . ?
C102 C103 C104 123.6(11) . . ?
C102 C103 H10E 118.2 . . ?
C104 C103 H10E 118.2 . . ?
C105 C104 C103 121.8(10) . . ?
C105 C104 C99 118.9(9) . . ?
C103 C104 C99 119.2(10) . . ?
C104 C105 C106 122.1(10) . . ?
C104 C105 H10F 118.9 . . ?
C106 C105 H10F 118.9 . . ?
C105 C106 C107 118.2(9) . . ?
C105 C106 H10G 120.9 . . ?
C107 C106 H10G 120.9 . . ?
C98 C107 O4 115.7(8) . . ?
C98 C107 C106 122.2(9) . . ?
O4 C107 C106 122.1(9) . . ?
O4 C108 H10H 109.5 . . ?
O4 C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
O4 C108 H10J 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
N11 C109 H10K 109.5 . . ?
N11 C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
N11 C109 H10M 109.5 . . ?
H10K C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
N11 C110 H11B 109.5 . . ?
N11 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N11 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
N12 C111 H11E 109.5 . . ?
N12 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N12 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
N12 C112 H11H 109.5 . . ?
N12 C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N12 C112 H11J 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C114 C113 H11K 109.5 . . ?
C114 C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C114 C113 H11M 109.5 . . ?
H11K C113 H11M 109.5 . . ?
H11L C113 H11M 109.5 . . ?
C115 C114 C119 120.0 . . ?
C115 C114 C113 119.1(5) . . ?
C119 C114 C113 120.8(5) . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C119 C114 120.0 . . ?
C118 C119 H119 120.0 . . ?
C114 C119 H119 120.0 . . ?
C121 C120 H12B 109.5 . . ?
C121 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C121 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C120 120.2(6) . . ?
C126 C121 C120 119.5(6) . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C128 C127 H12E 109.5 . . ?
C128 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C128 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C129 C128 C133 120.0 . . ?
C129 C128 C127 119.4(5) . . ?
C133 C128 C127 120.5(5) . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C131 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C128 120.0 . . ?
C132 C133 H133 120.0 . . ?
C128 C133 H133 120.0 . . ?
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 N6 1.900(6) . ?
Ti1 N5 1.922(6) . ?
Ti1 N3 2.196(6) . ?
Ti1 N1 2.204(6) . ?
Ti1 N2 2.208(6) . ?
Ti1 N4 2.217(6) . ?
Ti2 N11 1.920(6) . ?
Ti2 N12 1.926(6) . ?
Ti2 N9 2.191(6) . ?
Ti2 N8 2.194(6) . ?
Ti2 N10 2.200(6) . ?
Ti2 N7 2.201(6) . ?
O1 C25 1.377(10) . ?
O1 C26 1.449(11) . ?
O2 C51 1.373(10) . ?
O2 C52 1.413(11) . ?
O3 C81 1.388(10) . ?
O3 C82 1.383(12) . ?
O4 C107 1.385(10) . ?
O4 C108 1.413(11) . ?
N1 C1 1.342(9) . ?
N1 C4 1.381(9) . ?
N2 C5 1.311(9) . ?
N2 C6 1.416(8) . ?
N3 C27 1.328(9) . ?
N3 C30 1.386(9) . ?
N4 C31 1.283(9) . ?
N4 C32 1.422(9) . ?
N5 C53 1.445(10) . ?
N5 C54 1.482(10) . ?
N6 C56 1.450(11) . ?
N6 C55 1.483(12) . ?
N7 C57 1.346(10) . ?
N7 C60 1.395(11) . ?
N8 C61 1.310(9) . ?
N8 C62 1.435(9) . ?
N9 C83 1.347(9) . ?
N9 C86 1.379(9) . ?
N10 C87 1.288(9) . ?
N10 C88 1.439(9) . ?
N11 C109 1.488(10) . ?
N11 C110 1.504(11) . ?
N12 C112 1.453(10) . ?
N12 C111 1.466(11) . ?
C1 C2 1.362(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(10) . ?
C5 H5A 0.9300 . ?
C6 C15 1.403(9) . ?
C6 C7 1.428(9) . ?
C7 C8 1.354(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.413(11) . ?
C8 H8A 0.9300 . ?
C9 C14 1.404(10) . ?
C9 C10 1.423(11) . ?
C10 C11 1.375(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.359(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.425(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.441(9) . ?
C15 C16 1.493(9) . ?
C16 C25 1.362(10) . ?
C16 C17 1.428(10) . ?
C17 C18 1.415(11) . ?
C17 C22 1.423(10) . ?
C18 C19 1.349(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.366(14) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.399(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.411(12) . ?
C23 C24 1.355(14) . ?
C23 H23A 0.9300 . ?
C24 C25 1.420(12) . ?
C24 H24A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.405(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.400(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.402(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.395(10) . ?
C31 H31A 0.9300 . ?
C32 C41 1.363(10) . ?
C32 C33 1.441(9) . ?
C33 C34 1.387(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.358(12) . ?
C34 H34A 0.9300 . ?
C35 C36 1.410(11) . ?
C35 C40 1.451(11) . ?
C36 C37 1.353(15) . ?
C36 H36A 0.9300 . ?
C37 C38 1.386(15) . ?
C37 H37A 0.9300 . ?
C38 C39 1.398(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.387(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.454(10) . ?
C41 C42 1.502(10) . ?
C42 C51 1.375(11) . ?
C42 C43 1.402(10) . ?
C43 C48 1.413(11) . ?
C43 C44 1.413(11) . ?
C44 C45 1.357(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.367(13) . ?
C45 H45A 0.9300 . ?
C46 C47 1.340(14) . ?
C46 H46A 0.9300 . ?
C47 C48 1.425(13) . ?
C47 H47A 0.9300 . ?
C48 C49 1.409(13) . ?
C49 C50 1.343(13) . ?
C49 H49A 0.9300 . ?
C50 C51 1.407(11) . ?
C50 H50A 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.424(14) . ?
C57 H57A 0.9300 . ?
C58 C59 1.327(14) . ?
C58 H58A 0.9300 . ?
C59 C60 1.386(11) . ?
C59 H59A 0.9300 . ?
C60 C61 1.405(12) . ?
C61 H61A 0.9300 . ?
C62 C71 1.373(10) . ?
C62 C63 1.424(10) . ?
C63 C64 1.344(11) . ?
C63 H63A 0.9300 . ?
C64 C65 1.404(11) . ?
C64 H64A 0.9300 . ?
C65 C66 1.407(11) . ?
C65 C70 1.432(11) . ?
C66 C67 1.367(14) . ?
C66 H66A 0.9300 . ?
C67 C68 1.419(14) . ?
C67 H67A 0.9300 . ?
C68 C69 1.334(13) . ?
C68 H68A 0.9300 . ?
C69 C70 1.410(12) . ?
C69 H69A 0.9300 . ?
C70 C71 1.420(10) . ?
C71 C72 1.515(10) . ?
C72 C81 1.365(11) . ?
C72 C73 1.468(11) . ?
C73 C78 1.403(11) . ?
C73 C74 1.404(13) . ?
C74 C75 1.367(12) . ?
C74 H74A 0.9300 . ?
C75 C76 1.375(15) . ?
C75 H75A 0.9300 . ?
C76 C77 1.321(16) . ?
C76 H76A 0.9300 . ?
C77 C78 1.443(14) . ?
C77 H77A 0.9300 . ?
C78 C79 1.394(15) . ?
C79 C80 1.379(15) . ?
C79 H79A 0.9300 . ?
C80 C81 1.365(12) . ?
C80 H80A 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.371(11) . ?
C83 H83A 0.9300 . ?
C84 C85 1.390(11) . ?
C84 H84A 0.9300 . ?
C85 C86 1.379(10) . ?
C85 H85A 0.9300 . ?
C86 C87 1.413(10) . ?
C87 H87A 0.9300 . ?
C88 C97 1.372(11) . ?
C88 C89 1.440(10) . ?
C89 C90 1.340(12) . ?
C89 H89A 0.9300 . ?
C90 C91 1.407(14) . ?
C90 H90A 0.9300 . ?
C91 C96 1.391(12) . ?
C91 C92 1.440(13) . ?
C92 C93 1.398(17) . ?
C92 H92A 0.9300 . ?
C93 C94 1.387(16) . ?
C93 H93A 0.9300 . ?
C94 C95 1.367(12) . ?
C94 H94A 0.9300 . ?
C95 C96 1.396(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.458(10) . ?
C97 C98 1.475(11) . ?
C98 C107 1.364(11) . ?
C98 C99 1.428(10) . ?
C99 C100 1.427(11) . ?
C99 C104 1.426(11) . ?
C100 C101 1.370(13) . ?
C100 H10B 0.9300 . ?
C101 C102 1.435(16) . ?
C101 H10C 0.9300 . ?
C102 C103 1.329(17) . ?
C102 H10D 0.9300 . ?
C103 C104 1.392(15) . ?
C103 H10E 0.9300 . ?
C104 C105 1.371(14) . ?
C105 C106 1.381(15) . ?
C105 H10F 0.9300 . ?
C106 C107 1.436(13) . ?
C106 H10G 0.9300 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C109 H10K 0.9600 . ?
C109 H10L 0.9600 . ?
C109 H10M 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C113 C114 1.492(6) . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C113 H11M 0.9600 . ?
C114 C115 1.3900 . ?
C114 C119 1.3900 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 C117 1.3900 . ?
C116 H116 0.9300 . ?
C117 C118 1.3900 . ?
C117 H117 0.9300 . ?
C118 C119 1.3900 . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 C121 1.489(6) . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C120 H12D 0.9600 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C124 H124 0.9300 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C128 1.480(6) . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C127 H12G 0.9600 . ?
C128 C129 1.3900 . ?
C128 C133 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9300 . ?
C130 C131 1.3900 . ?
C130 H130 0.9300 . ?
C131 C132 1.3900 . ?
C131 H131 0.9300 . ?
C132 C133 1.3900 . ?
C132 H132 0.9300 . ?
C133 H133 0.9300 . ?
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
N6 Ti1 N1 C1 124.1(16) . . . . ?
N5 Ti1 N1 C1 -85.1(9) . . . . ?
N3 Ti1 N1 C1 87.9(9) . . . . ?
N2 Ti1 N1 C1 175.4(9) . . . . ?
N4 Ti1 N1 C1 12.1(8) . . . . ?
N6 Ti1 N1 C4 -48.0(18) . . . . ?
N5 Ti1 N1 C4 102.7(5) . . . . ?
N3 Ti1 N1 C4 -84.3(5) . . . . ?
N2 Ti1 N1 C4 3.2(5) . . . . ?
N4 Ti1 N1 C4 -160.1(5) . . . . ?
N6 Ti1 N2 C5 170.0(5) . . . . ?
N5 Ti1 N2 C5 -90.5(5) . . . . ?
N3 Ti1 N2 C5 79.7(5) . . . . ?
N1 Ti1 N2 C5 -2.9(5) . . . . ?
N4 Ti1 N2 C5 41.0(8) . . . . ?
N6 Ti1 N2 C6 -7.3(6) . . . . ?
N5 Ti1 N2 C6 92.2(6) . . . . ?
N3 Ti1 N2 C6 -97.5(6) . . . . ?
N1 Ti1 N2 C6 179.9(6) . . . . ?
N4 Ti1 N2 C6 -136.2(6) . . . . ?
N6 Ti1 N3 C27 -87.3(9) . . . . ?
N5 Ti1 N3 C27 127.7(13) . . . . ?
N1 Ti1 N3 C27 87.4(8) . . . . ?
N2 Ti1 N3 C27 10.9(8) . . . . ?
N4 Ti1 N3 C27 175.4(9) . . . . ?
N6 Ti1 N3 C30 103.7(5) . . . . ?
N5 Ti1 N3 C30 -41.4(16) . . . . ?
N1 Ti1 N3 C30 -81.7(5) . . . . ?
N2 Ti1 N3 C30 -158.2(5) . . . . ?
N4 Ti1 N3 C30 6.4(5) . . . . ?
N6 Ti1 N4 C31 -94.2(5) . . . . ?
N5 Ti1 N4 C31 166.8(5) . . . . ?
N3 Ti1 N4 C31 -5.2(5) . . . . ?
N1 Ti1 N4 C31 77.3(5) . . . . ?
N2 Ti1 N4 C31 34.9(8) . . . . ?
N6 Ti1 N4 C32 90.4(6) . . . . ?
N5 Ti1 N4 C32 -8.6(6) . . . . ?
N3 Ti1 N4 C32 179.4(6) . . . . ?
N1 Ti1 N4 C32 -98.1(6) . . . . ?
N2 Ti1 N4 C32 -140.5(6) . . . . ?
N6 Ti1 N5 C53 154.8(6) . . . . ?
N3 Ti1 N5 C53 -60.5(16) . . . . ?
N1 Ti1 N5 C53 -20.8(6) . . . . ?
N2 Ti1 N5 C53 55.1(6) . . . . ?
N4 Ti1 N5 C53 -106.7(6) . . . . ?
N6 Ti1 N5 C54 -33.4(6) . . . . ?
N3 Ti1 N5 C54 111.3(14) . . . . ?
N1 Ti1 N5 C54 151.1(6) . . . . ?
N2 Ti1 N5 C54 -133.1(6) . . . . ?
N4 Ti1 N5 C54 65.1(6) . . . . ?
N5 Ti1 N6 C56 151.3(6) . . . . ?
N3 Ti1 N6 C56 -22.5(6) . . . . ?
N1 Ti1 N6 C56 -58.3(19) . . . . ?
N2 Ti1 N6 C56 -108.1(6) . . . . ?
N4 Ti1 N6 C56 53.0(7) . . . . ?
N5 Ti1 N6 C55 -37.5(7) . . . . ?
N3 Ti1 N6 C55 148.8(7) . . . . ?
N1 Ti1 N6 C55 113.0(17) . . . . ?
N2 Ti1 N6 C55 63.1(7) . . . . ?
N4 Ti1 N6 C55 -135.8(6) . . . . ?
N11 Ti2 N7 C57 -81.7(9) . . . . ?
N12 Ti2 N7 C57 126.6(15) . . . . ?
N9 Ti2 N7 C57 91.8(9) . . . . ?
N8 Ti2 N7 C57 -177.4(9) . . . . ?
N10 Ti2 N7 C57 15.7(9) . . . . ?
N11 Ti2 N7 C60 93.1(5) . . . . ?
N12 Ti2 N7 C60 -58.5(16) . . . . ?
N9 Ti2 N7 C60 -93.3(5) . . . . ?
N8 Ti2 N7 C60 -2.6(5) . . . . ?
N10 Ti2 N7 C60 -169.5(5) . . . . ?
N11 Ti2 N8 C61 -88.6(6) . . . . ?
N12 Ti2 N8 C61 172.2(5) . . . . ?
N9 Ti2 N8 C61 83.5(5) . . . . ?
N10 Ti2 N8 C61 36.4(9) . . . . ?
N7 Ti2 N8 C61 1.0(5) . . . . ?
N11 Ti2 N8 C62 91.9(6) . . . . ?
N12 Ti2 N8 C62 -7.2(6) . . . . ?
N9 Ti2 N8 C62 -96.0(6) . . . . ?
N10 Ti2 N8 C62 -143.1(6) . . . . ?
N7 Ti2 N8 C62 -178.4(6) . . . . ?
N11 Ti2 N9 C83 147.4(16) . . . . ?
N12 Ti2 N9 C83 -71.5(9) . . . . ?
N8 Ti2 N9 C83 26.2(8) . . . . ?
N10 Ti2 N9 C83 -170.9(9) . . . . ?
N7 Ti2 N9 C83 102.5(9) . . . . ?
N11 Ti2 N9 C86 -42(2) . . . . ?
N12 Ti2 N9 C86 98.8(5) . . . . ?
N8 Ti2 N9 C86 -163.5(5) . . . . ?
N10 Ti2 N9 C86 -0.6(5) . . . . ?
N7 Ti2 N9 C86 -87.2(5) . . . . ?
N11 Ti2 N10 C87 174.0(5) . . . . ?
N12 Ti2 N10 C87 -86.5(5) . . . . ?
N9 Ti2 N10 C87 0.1(5) . . . . ?
N8 Ti2 N10 C87 49.2(8) . . . . ?
N7 Ti2 N10 C87 83.6(5) . . . . ?
N11 Ti2 N10 C88 -7.9(6) . . . . ?
N12 Ti2 N10 C88 91.6(6) . . . . ?
N9 Ti2 N10 C88 178.2(6) . . . . ?
N8 Ti2 N10 C88 -132.7(6) . . . . ?
N7 Ti2 N10 C88 -98.3(6) . . . . ?
N12 Ti2 N11 C109 153.9(7) . . . . ?
N9 Ti2 N11 C109 -65(2) . . . . ?
N8 Ti2 N11 C109 55.1(7) . . . . ?
N10 Ti2 N11 C109 -106.0(7) . . . . ?
N7 Ti2 N11 C109 -21.1(7) . . . . ?
N12 Ti2 N11 C110 -35.2(6) . . . . ?
N9 Ti2 N11 C110 105.5(18) . . . . ?
N8 Ti2 N11 C110 -133.9(6) . . . . ?
N10 Ti2 N11 C110 64.9(6) . . . . ?
N7 Ti2 N11 C110 149.8(6) . . . . ?
N11 Ti2 N12 C112 153.8(6) . . . . ?
N9 Ti2 N12 C112 -20.4(6) . . . . ?
N8 Ti2 N12 C112 -109.2(6) . . . . ?
N10 Ti2 N12 C112 54.8(7) . . . . ?
N7 Ti2 N12 C112 -54.9(17) . . . . ?
N11 Ti2 N12 C111 -34.4(7) . . . . ?
N9 Ti2 N12 C111 151.4(6) . . . . ?
N8 Ti2 N12 C111 62.6(7) . . . . ?
N10 Ti2 N12 C111 -133.4(6) . . . . ?
N7 Ti2 N12 C111 116.9(15) . . . . ?
C4 N1 C1 C2 -1.4(9) . . . . ?
Ti1 N1 C1 C2 -173.9(7) . . . . ?
N1 C1 C2 C3 0.0(11) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C1 N1 C4 C5 -178.5(6) . . . . ?
Ti1 N1 C4 C5 -3.3(8) . . . . ?
C1 N1 C4 C3 2.3(8) . . . . ?
Ti1 N1 C4 C3 177.4(5) . . . . ?
C2 C3 C4 N1 -2.4(9) . . . . ?
C2 C3 C4 C5 178.5(8) . . . . ?
C6 N2 C5 C4 179.8(6) . . . . ?
Ti1 N2 C5 C4 2.1(8) . . . . ?
N1 C4 C5 N2 0.9(10) . . . . ?
C3 C4 C5 N2 179.9(8) . . . . ?
C5 N2 C6 C15 55.4(9) . . . . ?
Ti1 N2 C6 C15 -127.4(6) . . . . ?
C5 N2 C6 C7 -125.8(7) . . . . ?
Ti1 N2 C6 C7 51.4(8) . . . . ?
C15 C6 C7 C8 -1.5(11) . . . . ?
N2 C6 C7 C8 179.7(7) . . . . ?
C6 C7 C8 C9 1.0(12) . . . . ?
C7 C8 C9 C14 -1.1(12) . . . . ?
C7 C8 C9 C10 -178.7(8) . . . . ?
C14 C9 C10 C11 2.7(14) . . . . ?
C8 C9 C10 C11 -179.6(10) . . . . ?
C9 C10 C11 C12 -1.4(18) . . . . ?
C10 C11 C12 C13 0.3(19) . . . . ?
C11 C12 C13 C14 -0.4(17) . . . . ?
C8 C9 C14 C13 179.5(8) . . . . ?
C10 C9 C14 C13 -2.9(12) . . . . ?
C8 C9 C14 C15 1.7(11) . . . . ?
C10 C9 C14 C15 179.3(7) . . . . ?
C12 C13 C14 C9 1.8(13) . . . . ?
C12 C13 C14 C15 179.6(9) . . . . ?
N2 C6 C15 C14 -179.2(6) . . . . ?
C7 C6 C15 C14 2.0(10) . . . . ?
N2 C6 C15 C16 3.6(10) . . . . ?
C7 C6 C15 C16 -175.2(7) . . . . ?
C9 C14 C15 C6 -2.1(10) . . . . ?
C13 C14 C15 C6 -179.9(7) . . . . ?
C9 C14 C15 C16 175.1(7) . . . . ?
C13 C14 C15 C16 -2.6(11) . . . . ?
C6 C15 C16 C25 -94.9(9) . . . . ?
C14 C15 C16 C25 87.9(9) . . . . ?
C6 C15 C16 C17 84.8(9) . . . . ?
C14 C15 C16 C17 -92.4(8) . . . . ?
C25 C16 C17 C18 -178.5(7) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C25 C16 C17 C22 1.9(10) . . . . ?
C15 C16 C17 C22 -177.8(7) . . . . ?
C22 C17 C18 C19 -0.7(11) . . . . ?
C16 C17 C18 C19 179.8(8) . . . . ?
C17 C18 C19 C20 1.1(13) . . . . ?
C18 C19 C20 C21 -2.1(15) . . . . ?
C19 C20 C21 C22 2.9(15) . . . . ?
C20 C21 C22 C23 -179.5(10) . . . . ?
C20 C21 C22 C17 -2.5(13) . . . . ?
C18 C17 C22 C21 1.3(11) . . . . ?
C16 C17 C22 C21 -179.1(7) . . . . ?
C18 C17 C22 C23 178.5(7) . . . . ?
C16 C17 C22 C23 -2.0(11) . . . . ?
C21 C22 C23 C24 177.9(9) . . . . ?
C17 C22 C23 C24 0.9(13) . . . . ?
C22 C23 C24 C25 0.2(14) . . . . ?
C17 C16 C25 O1 178.2(6) . . . . ?
C15 C16 C25 O1 -2.2(10) . . . . ?
C17 C16 C25 C24 -0.8(11) . . . . ?
C15 C16 C25 C24 178.9(7) . . . . ?
C26 O1 C25 C16 168.8(8) . . . . ?
C26 O1 C25 C24 -12.3(12) . . . . ?
C23 C24 C25 C16 -0.3(12) . . . . ?
C23 C24 C25 O1 -179.1(8) . . . . ?
C30 N3 C27 C28 -0.1(9) . . . . ?
Ti1 N3 C27 C28 -169.6(6) . . . . ?
N3 C27 C28 C29 -0.1(10) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C27 N3 C30 C31 180.0(7) . . . . ?
Ti1 N3 C30 C31 -7.2(8) . . . . ?
C27 N3 C30 C29 0.3(8) . . . . ?
Ti1 N3 C30 C29 173.1(5) . . . . ?
C28 C29 C30 N3 -0.3(9) . . . . ?
C28 C29 C30 C31 -180.0(8) . . . . ?
C32 N4 C31 C30 179.2(7) . . . . ?
Ti1 N4 C31 C30 3.2(9) . . . . ?
N3 C30 C31 N4 2.8(10) . . . . ?
C29 C30 C31 N4 -177.6(8) . . . . ?
C31 N4 C32 C41 60.2(9) . . . . ?
Ti1 N4 C32 C41 -124.6(6) . . . . ?
C31 N4 C32 C33 -119.6(7) . . . . ?
Ti1 N4 C32 C33 55.7(9) . . . . ?
C41 C32 C33 C34 -3.9(11) . . . . ?
N4 C32 C33 C34 175.8(7) . . . . ?
C32 C33 C34 C35 -0.7(12) . . . . ?
C33 C34 C35 C36 -176.1(8) . . . . ?
C33 C34 C35 C40 3.5(12) . . . . ?
C34 C35 C36 C37 179.7(10) . . . . ?
C40 C35 C36 C37 0.1(14) . . . . ?
C35 C36 C37 C38 0.5(18) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C37 C38 C39 C40 -4.2(18) . . . . ?
C38 C39 C40 C35 4.7(14) . . . . ?
C38 C39 C40 C41 -175.7(9) . . . . ?
C34 C35 C40 C39 177.6(9) . . . . ?
C36 C35 C40 C39 -2.8(12) . . . . ?
C34 C35 C40 C41 -2.0(11) . . . . ?
C36 C35 C40 C41 177.6(8) . . . . ?
N4 C32 C41 C40 -174.4(6) . . . . ?
C33 C32 C41 C40 5.4(10) . . . . ?
N4 C32 C41 C42 11.1(11) . . . . ?
C33 C32 C41 C42 -169.1(7) . . . . ?
C39 C40 C41 C32 178.0(8) . . . . ?
C35 C40 C41 C32 -2.5(11) . . . . ?
C39 C40 C41 C42 -7.3(12) . . . . ?
C35 C40 C41 C42 172.3(7) . . . . ?
C32 C41 C42 C51 -97.2(9) . . . . ?
C40 C41 C42 C51 88.2(9) . . . . ?
C32 C41 C42 C43 86.6(9) . . . . ?
C40 C41 C42 C43 -88.0(8) . . . . ?
C51 C42 C43 C48 4.4(10) . . . . ?
C41 C42 C43 C48 -179.3(7) . . . . ?
C51 C42 C43 C44 -176.2(7) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C42 C43 C44 C45 -179.3(8) . . . . ?
C48 C43 C44 C45 0.1(12) . . . . ?
C43 C44 C45 C46 0.5(14) . . . . ?
C44 C45 C46 C47 0.8(16) . . . . ?
C45 C46 C47 C48 -2.7(16) . . . . ?
C42 C43 C48 C49 0.3(11) . . . . ?
C44 C43 C48 C49 -179.0(8) . . . . ?
C42 C43 C48 C47 177.4(7) . . . . ?
C44 C43 C48 C47 -2.0(11) . . . . ?
C46 C47 C48 C43 3.3(14) . . . . ?
C46 C47 C48 C49 -179.8(10) . . . . ?
C43 C48 C49 C50 -4.6(14) . . . . ?
C47 C48 C49 C50 178.4(9) . . . . ?
C48 C49 C50 C51 3.9(15) . . . . ?
C52 O2 C51 C42 -176.8(9) . . . . ?
C52 O2 C51 C50 6.5(13) . . . . ?
C43 C42 C51 O2 177.9(6) . . . . ?
C41 C42 C51 O2 1.8(10) . . . . ?
C43 C42 C51 C50 -5.3(11) . . . . ?
C41 C42 C51 C50 178.5(7) . . . . ?
C49 C50 C51 O2 177.8(8) . . . . ?
C49 C50 C51 C42 1.2(13) . . . . ?
C60 N7 C57 C58 -0.6(9) . . . . ?
Ti2 N7 C57 C58 174.5(6) . . . . ?
N7 C57 C58 C59 -0.4(10) . . . . ?
C57 C58 C59 C60 1.2(10) . . . . ?
C57 N7 C60 C59 1.4(9) . . . . ?
Ti2 N7 C60 C59 -175.4(6) . . . . ?
C57 N7 C60 C61 -179.3(7) . . . . ?
Ti2 N7 C60 C61 3.9(9) . . . . ?
C58 C59 C60 N7 -1.7(10) . . . . ?
C58 C59 C60 C61 179.2(9) . . . . ?
C62 N8 C61 C60 -179.6(7) . . . . ?
Ti2 N8 C61 C60 0.8(9) . . . . ?
N7 C60 C61 N8 -3.3(11) . . . . ?
C59 C60 C61 N8 175.8(9) . . . . ?
C61 N8 C62 C71 56.1(10) . . . . ?
Ti2 N8 C62 C71 -124.5(7) . . . . ?
C61 N8 C62 C63 -125.8(7) . . . . ?
Ti2 N8 C62 C63 53.6(9) . . . . ?
C71 C62 C63 C64 -6.4(11) . . . . ?
N8 C62 C63 C64 175.4(7) . . . . ?
C62 C63 C64 C65 2.4(12) . . . . ?
C63 C64 C65 C66 -177.7(9) . . . . ?
C63 C64 C65 C70 0.3(12) . . . . ?
C64 C65 C66 C67 176.0(11) . . . . ?
C70 C65 C66 C67 -1.9(16) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C66 C67 C68 C69 0(2) . . . . ?
C67 C68 C69 C70 -0.5(19) . . . . ?
C68 C69 C70 C71 -177.7(10) . . . . ?
C68 C69 C70 C65 -0.4(15) . . . . ?
C64 C65 C70 C69 -176.5(8) . . . . ?
C66 C65 C70 C69 1.6(12) . . . . ?
C64 C65 C70 C71 0.9(11) . . . . ?
C66 C65 C70 C71 179.0(8) . . . . ?
C63 C62 C71 C70 7.5(11) . . . . ?
N8 C62 C71 C70 -174.4(7) . . . . ?
C63 C62 C71 C72 -172.1(7) . . . . ?
N8 C62 C71 C72 6.0(12) . . . . ?
C69 C70 C71 C62 172.3(8) . . . . ?
C65 C70 C71 C62 -4.9(11) . . . . ?
C69 C70 C71 C72 -8.1(12) . . . . ?
C65 C70 C71 C72 174.7(7) . . . . ?
C62 C71 C72 C81 -96.4(10) . . . . ?
C70 C71 C72 C81 84.0(10) . . . . ?
C62 C71 C72 C73 89.9(9) . . . . ?
C70 C71 C72 C73 -89.7(9) . . . . ?
C81 C72 C73 C78 3.9(11) . . . . ?
C71 C72 C73 C78 177.9(7) . . . . ?
C81 C72 C73 C74 -175.5(8) . . . . ?
C71 C72 C73 C74 -1.4(11) . . . . ?
C78 C73 C74 C75 1.3(12) . . . . ?
C72 C73 C74 C75 -179.4(8) . . . . ?
C73 C74 C75 C76 -1.1(14) . . . . ?
C74 C75 C76 C77 0.0(16) . . . . ?
C75 C76 C77 C78 0.9(16) . . . . ?
C74 C73 C78 C79 177.5(9) . . . . ?
C72 C73 C78 C79 -1.9(12) . . . . ?
C74 C73 C78 C77 -0.4(12) . . . . ?
C72 C73 C78 C77 -179.7(8) . . . . ?
C76 C77 C78 C79 -178.4(11) . . . . ?
C76 C77 C78 C73 -0.7(14) . . . . ?
C73 C78 C79 C80 0.8(16) . . . . ?
C77 C78 C79 C80 178.5(10) . . . . ?
C78 C79 C80 C81 -1.7(17) . . . . ?
C79 C80 C81 C72 3.9(16) . . . . ?
C79 C80 C81 O3 -176.9(9) . . . . ?
C73 C72 C81 C80 -5.0(13) . . . . ?
C71 C72 C81 C80 -178.7(8) . . . . ?
C73 C72 C81 O3 175.8(7) . . . . ?
C71 C72 C81 O3 2.1(12) . . . . ?
C82 O3 C81 C80 -4.9(14) . . . . ?
C82 O3 C81 C72 174.4(9) . . . . ?
C86 N9 C83 C84 0.7(9) . . . . ?
Ti2 N9 C83 C84 171.4(6) . . . . ?
N9 C83 C84 C85 -0.3(10) . . . . ?
C83 C84 C85 C86 -0.2(9) . . . . ?
C84 C85 C86 N9 0.6(9) . . . . ?
C84 C85 C86 C87 -174.2(8) . . . . ?
C83 N9 C86 C85 -0.8(9) . . . . ?
Ti2 N9 C86 C85 -174.6(5) . . . . ?
C83 N9 C86 C87 174.9(7) . . . . ?
Ti2 N9 C86 C87 1.1(8) . . . . ?
C88 N10 C87 C86 -177.8(7) . . . . ?
Ti2 N10 C87 C86 0.5(9) . . . . ?
C85 C86 C87 N10 173.4(8) . . . . ?
N9 C86 C87 N10 -1.1(11) . . . . ?
C87 N10 C88 C97 57.0(9) . . . . ?
Ti2 N10 C88 C97 -121.0(7) . . . . ?
C87 N10 C88 C89 -124.1(8) . . . . ?
Ti2 N10 C88 C89 57.9(8) . . . . ?
C97 C88 C89 C90 -0.9(12) . . . . ?
N10 C88 C89 C90 -179.8(8) . . . . ?
C88 C89 C90 C91 2.7(14) . . . . ?
C89 C90 C91 C96 -2.2(14) . . . . ?
C89 C90 C91 C92 177.7(9) . . . . ?
C96 C91 C92 C93 0.8(15) . . . . ?
C90 C91 C92 C93 -179.1(10) . . . . ?
C91 C92 C93 C94 2.4(18) . . . . ?
C92 C93 C94 C95 -4.1(17) . . . . ?
C93 C94 C95 C96 2.6(15) . . . . ?
C90 C91 C96 C95 177.7(8) . . . . ?
C92 C91 C96 C95 -2.2(13) . . . . ?
C90 C91 C96 C97 -0.1(13) . . . . ?
C92 C91 C96 C97 -180.0(8) . . . . ?
C94 C95 C96 C91 0.5(13) . . . . ?
C94 C95 C96 C97 178.2(8) . . . . ?
N10 C88 C97 C96 177.5(6) . . . . ?
C89 C88 C97 C96 -1.4(10) . . . . ?
N10 C88 C97 C98 -1.7(11) . . . . ?
C89 C88 C97 C98 179.5(7) . . . . ?
C91 C96 C97 C88 1.9(11) . . . . ?
C95 C96 C97 C88 -175.9(7) . . . . ?
C91 C96 C97 C98 -178.9(7) . . . . ?
C95 C96 C97 C98 3.3(11) . . . . ?
C88 C97 C98 C107 -92.7(9) . . . . ?
C96 C97 C98 C107 88.2(9) . . . . ?
C88 C97 C98 C99 91.9(9) . . . . ?
C96 C97 C98 C99 -87.2(8) . . . . ?
C107 C98 C99 C100 -173.0(7) . . . . ?
C97 C98 C99 C100 2.6(11) . . . . ?
C107 C98 C99 C104 5.1(11) . . . . ?
C97 C98 C99 C104 -179.3(7) . . . . ?
C104 C99 C100 C101 2.3(12) . . . . ?
C98 C99 C100 C101 -179.5(8) . . . . ?
C99 C100 C101 C102 -0.7(14) . . . . ?
C100 C101 C102 C103 -0.8(17) . . . . ?
C101 C102 C103 C104 0.7(18) . . . . ?
C102 C103 C104 C105 -176.5(11) . . . . ?
C102 C103 C104 C99 1.0(16) . . . . ?
C100 C99 C104 C105 175.1(8) . . . . ?
C98 C99 C104 C105 -3.1(12) . . . . ?
C100 C99 C104 C103 -2.5(12) . . . . ?
C98 C99 C104 C103 179.3(8) . . . . ?
C103 C104 C105 C106 179.2(10) . . . . ?
C99 C104 C105 C106 1.7(14) . . . . ?
C104 C105 C106 C107 -2.1(15) . . . . ?
C99 C98 C107 O4 176.3(7) . . . . ?
C97 C98 C107 O4 0.8(11) . . . . ?
C99 C98 C107 C106 -5.7(11) . . . . ?
C97 C98 C107 C106 178.8(8) . . . . ?
C108 O4 C107 C98 -171.7(9) . . . . ?
C108 O4 C107 C106 10.2(13) . . . . ?
C105 C106 C107 C98 4.3(13) . . . . ?
C105 C106 C107 O4 -177.8(8) . . . . ?
C119 C114 C115 C116 0.0 . . . . ?
C113 C114 C115 C116 176.2(12) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C114 0.0 . . . . ?
C115 C114 C119 C118 0.0 . . . . ?
C113 C114 C119 C118 -176.1(13) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C120 C121 C122 C123 -173.9(18) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C120 C121 C126 C125 173.9(18) . . . . ?
C133 C128 C129 C130 0.0 . . . . ?
C127 C128 C129 C130 -175.6(15) . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C128 0.0 . . . . ?
C129 C128 C133 C132 0.0 . . . . ?
C127 C128 C133 C132 175.5(15) . . . . ?
