#------------------------------------------------------------------------------
#$Date: 2020-01-05 05:24:39 +0200 (Sun, 05 Jan 2020) $
#$Revision: 246600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/69/1556934.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_1556934
loop_
_publ_author_name
'Yu, Pengyuan'
'Shen, Wangqiang'
'Bao, Lipiao'
'Pan, Changwang'
'Slanina, Zdenek'
'Lu, Xing'
_publ_section_title
;
 Trapping an unprecedented Ti3C3 unit inside the icosahedral C80
 fullerene: a crystallographic survey
;
_journal_issue                   47
_journal_name_full               'Chemical Science'
_journal_page_first              10925
_journal_paper_doi               10.1039/C9SC04315B
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'Ti3C3 C80, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C131 H56 N4 Ni Ti3'
_chemical_formula_weight         1888.20
_chemical_name_common            'Ti3C3@Ih(7)-C80 Ni(OEP)'
_chemical_name_systematic        'Ti3C3@Ih(7)-C80 Ni(OEP)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc217cm9
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-02 deposited with the CCDC.	2019-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0964(9)
_cell_length_b                   15.1544(5)
_cell_length_c                   19.7269(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.094
_cell_measurement_theta_min      2.444
_cell_volume                     7470.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         23.181
_diffrn_reflns_theta_min         0.952
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     1350
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1805P)²+67.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5735
_reflns_number_total             7144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc04315b2.cif
_cod_data_source_block           12_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1556934
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.50420(15) 0.2042(3) 0.4681(2) 0.115(3) Uani 0.5 1 d G U P A -1
H1A H 0.4967 0.2410 0.4294 0.138 Uiso 0.5 1 calc R U P A -1
C2A C 0.5482(2) 0.1481(4) 0.4721(3) 0.149(3) Uani 0.5 1 d G U P A -1
H2A H 0.5708 0.1466 0.4361 0.178 Uiso 0.5 1 calc R U P A -1
C3A C 0.5591(3) 0.0944(5) 0.5287(4) 0.207(5) Uani 0.5 1 d G U P A -1
H3A H 0.5892 0.0560 0.5314 0.248 Uiso 0.5 1 calc R U P A -1
C4A C 0.5260(4) 0.0967(5) 0.5814(3) 0.174(4) Uani 0.5 1 d G U P A -1
H4A H 0.5335 0.0599 0.6202 0.209 Uiso 0.5 1 calc R U P A -1
C5A C 0.4820(3) 0.1528(5) 0.5775(3) 0.087(2) Uani 0.5 1 d G U P A -1
H5A H 0.4594 0.1543 0.6135 0.104 Uiso 0.5 1 calc R U P A -1
C6A C 0.47112(18) 0.2065(4) 0.5208(3) 0.129(3) Uani 0.5 1 d G U P A -1
H6A H 0.4410 0.2449 0.5181 0.155 Uiso 0.5 1 calc R U P A -1
C1 C 0.83660(13) 0.3434(2) 0.7367(2) 0.1018(13) Uani 1 1 d D U . . .
C2 C 0.85164(11) 0.4217(2) 0.77698(18) 0.0896(12) Uani 1 1 d D U . . .
C3 C 0.83438(15) 0.3452(3) 0.6697(3) 0.1274(15) Uani 1 1 d D U . . .
C4 C 0.85093(14) 0.4225(3) 0.6394(2) 0.1222(14) Uani 1 1 d D U . . .
C5 C 0.82254(12) 0.4236(3) 0.83792(17) 0.0897(12) Uani 1 1 d D U . . .
C6 C 0.78633(13) 0.3495(2) 0.83713(15) 0.0871(11) Uani 1 1 d D U . . .
C7 C 0.79489(15) 0.2996(2) 0.77586(18) 0.1167(14) Uani 1 1 d D U . . .
C8 C 0.79350(17) 0.2941(3) 0.6343(3) 0.1326(14) Uani 1 1 d D U . . .
C9 C 0.7565(2) 0.2464(3) 0.6701(3) 0.1271(16) Uani 1 1 d D U . . .
C10 C 0.75490(17) 0.2531(3) 0.7429(3) 0.1460(18) Uani 1 1 d D U . . .
C11 C 0.73692(15) 0.3539(3) 0.86246(17) 0.1050(12) Uani 1 1 d D U . . .
C12 C 0.69430(17) 0.3010(3) 0.8275(2) 0.1274(13) Uani 1 1 d D U . . .
C13 C 0.70597(17) 0.2529(3) 0.7687(2) 0.1358(15) Uani 1 1 d D U . . .
C14 C 0.7206(2) 0.4285(4) 0.8910(2) 0.1400(17) Uani 1 1 d D U . . .
C15 C 0.66532(16) 0.4502(4) 0.88086(16) 0.1329(17) Uani 1 1 d D U . . .
C16 C 0.62399(17) 0.4095(4) 0.84339(19) 0.1403(14) Uani 1 1 d D U . . .
C17 C 0.61527(16) 0.2907(3) 0.7519(3) 0.1391(14) Uani 1 1 d D U . . .
C18 C 0.6385(2) 0.3225(3) 0.8180(2) 0.1489(14) Uani 1 1 d D U . . .
C19 C 0.57443(17) 0.3462(3) 0.7155(3) 0.1395(16) Uani 1 1 d D U . . .
C20 C 0.57219(15) 0.3450(3) 0.6483(2) 0.1066(13) Uani 1 1 d D U . . .
C21 C 0.61736(15) 0.2939(2) 0.6080(2) 0.1145(14) Uani 1 1 d D U . . .
C22 C 0.65846(18) 0.2505(3) 0.6429(3) 0.1554(18) Uani 1 1 d D U . . .
C23 C 0.6572(2) 0.2462(3) 0.7154(3) 0.1408(17) Uani 1 1 d D U . . .
C24 C 0.70797(18) 0.2488(3) 0.6187(2) 0.1416(16) Uani 1 1 d D U . . .
C25 C 0.71537(17) 0.2972(3) 0.55837(19) 0.1220(13) Uani 1 1 d D U . . .
C26 C 0.77149(18) 0.3258(3) 0.5683(2) 0.1410(14) Uani 1 1 d D U . . .
C27 C 0.78934(18) 0.4071(4) 0.5400(2) 0.1419(15) Uani 1 1 d D U . . .
C28 C 0.67469(16) 0.3507(3) 0.51899(17) 0.1098(13) Uani 1 1 d D U . . .
C29 C 0.62252(14) 0.3478(2) 0.54486(18) 0.0918(11) Uani 1 1 d D U . . .
C30 C 0.58802(16) 0.4205(3) 0.5447(2) 0.0974(12) Uani 1 1 d D U . . .
C31 C 0.55609(13) 0.4188(2) 0.6050(2) 0.0813(11) Uani 1 1 d D U . . .
C32 C 0.55902(13) 0.4248(3) 0.7434(2) 0.1167(14) Uani 1 1 d D U . . .
C33 C 0.58759(13) 0.4568(4) 0.80924(19) 0.1304(16) Uani 1 1 d D U . . .
C34 C 0.6928(2) 0.4258(4) 0.4927(2) 0.1333(17) Uani 1 1 d D U . . .
C35 C 0.74715(19) 0.4495(4) 0.50091(17) 0.1272(16) Uani 1 1 d D U . . .
C36 C 0.82558(15) 0.4579(4) 0.5710(2) 0.1386(16) Uani 1 1 d D U . . .
C73 C 0.54284(16) 0.5000 0.7046(3) 0.0889(17) Uani 1 2 d DS TU P . .
C74 C 0.6039(2) 0.5000 0.5154(2) 0.0978(17) Uani 1 2 d DS TU P . .
C75 C 0.6555(2) 0.5000 0.4888(2) 0.0909(18) Uani 1 2 d DS TU P B .
C76 C 0.86443(18) 0.5000 0.6759(3) 0.1053(19) Uani 1 2 d DS TU P . .
C77 C 0.86505(17) 0.5000 0.7478(3) 0.0924(18) Uani 1 2 d DS TU P . .
C78 C 0.8053(2) 0.5000 0.8669(2) 0.0847(16) Uani 1 2 d DS TU P . .
C79 C 0.7567(2) 0.5000 0.8936(2) 0.0967(19) Uani 1 2 d DS TU P B .
C80 C 0.54243(17) 0.5000 0.6333(3) 0.0817(16) Uani 1 2 d DS TU P B .
C81 C 0.6737(2) 0.5000 0.6673(3) 0.094(2) Uani 1 2 d S T P B 1
C82 C 0.7206(2) 0.5000 0.7180(3) 0.120(3) Uani 1 2 d S T P B 1
C83 C 0.7215(3) 0.5563(5) 0.6758(4) 0.078(2) Uani 0.5 1 d . . P B 1
Ti1 Ti 0.65831(4) 0.59818(7) 0.73152(6) 0.0578(3) Uani 0.5056 1 d . . P B 1
Ti2 Ti 0.72177(8) 0.5000 0.59333(9) 0.1272(13) Uani 0.505 2 d S T P B 1
Ti3 Ti 0.68781(8) 0.59514(15) 0.75904(11) 0.0378(5) Uani 0.2082 1 d . . P B 1
Ti4 Ti 0.6879(3) 0.5380(4) 0.7861(3) 0.0884(19) Uani 0.1268 1 d . . P B 1
Ti5 Ti 0.75947(10) 0.4673(2) 0.62981(13) 0.1140(10) Uani 0.2475 1 d . . P B 1
Ti6 Ti 0.6265(2) 0.5521(5) 0.6751(4) 0.153(3) Uani 0.1573 1 d . . P B 1
C84 C 0.41209(10) 0.35621(16) 0.64939(12) 0.0395(6) Uani 1 1 d . . . C 2
H84A H 0.3917 0.3160 0.6179 0.059 Uiso 1 1 calc R U . C 2
H84B H 0.4417 0.3241 0.6742 0.059 Uiso 1 1 calc R U . C 2
H84C H 0.4264 0.4047 0.6237 0.059 Uiso 1 1 calc R U . C 2
C85 C 0.37529(8) 0.39364(14) 0.70008(11) 0.0292(5) Uani 1 1 d . . . C 2
H85A H 0.3453 0.4256 0.6747 0.035 Uiso 1 1 calc R U . C 2
H85B H 0.3600 0.3443 0.7248 0.035 Uiso 1 1 calc R U . C 2
C86 C 0.40391(7) 0.45520(14) 0.75064(10) 0.0239(5) Uani 1 1 d . . . C 2
C87 C 0.44101(7) 0.42825(12) 0.80714(10) 0.0205(5) Uani 1 1 d . . . C 2
C88 C 0.45192(7) 0.34151(13) 0.82323(10) 0.0226(5) Uani 1 1 d . . . C 2
H88 H 0.4320 0.2972 0.7979 0.027 Uiso 1 1 calc R U . C 2
C89 C 0.48991(7) 0.31514(13) 0.87380(10) 0.0216(5) Uani 1 1 d . . . C 2
C90 C 0.50358(7) 0.22364(13) 0.88700(11) 0.0262(5) Uani 1 1 d . . . C 2
C92 C 0.47931(9) 0.14764(14) 0.84697(13) 0.0347(6) Uani 1 1 d . . . C 2
H92A H 0.4401 0.1563 0.8401 0.042 Uiso 1 1 calc R U . C 2
H92B H 0.4861 0.0929 0.8738 0.042 Uiso 1 1 calc R U . C 2
C93 C 0.50067(10) 0.13584(16) 0.77804(14) 0.0463(7) Uani 1 1 d . . . C 2
H93A H 0.4833 0.0849 0.7548 0.069 Uiso 1 1 calc R U . C 2
H93B H 0.5394 0.1260 0.7843 0.069 Uiso 1 1 calc R U . C 2
H93C H 0.4931 0.1890 0.7505 0.069 Uiso 1 1 calc R U . C 2
C94 C 0.54275(7) 0.22383(13) 0.93921(10) 0.0249(5) Uani 1 1 d . . . C 2
C95 C 0.57249(8) 0.14725(14) 0.97311(12) 0.0310(6) Uani 1 1 d . . . C 2
H95A H 0.5511 0.0929 0.9642 0.037 Uiso 1 1 calc R U . C 2
H95B H 0.5764 0.1571 1.0229 0.037 Uiso 1 1 calc R U . C 2
C96 C 0.62787(9) 0.13358(16) 0.94859(14) 0.0401(6) Uani 1 1 d . . . C 2
H96A H 0.6461 0.0851 0.9741 0.060 Uiso 1 1 calc R U . C 2
H96B H 0.6489 0.1878 0.9559 0.060 Uiso 1 1 calc R U . C 2
H96C H 0.6241 0.1191 0.9000 0.060 Uiso 1 1 calc R U . C 2
C97 C 0.55282(7) 0.31504(12) 0.95683(9) 0.0210(5) Uani 1 1 d . . . C 2
C98 C 0.59084(7) 0.34185(13) 1.00745(10) 0.0222(5) Uani 1 1 d . . . C 2
H98 H 0.6101 0.2976 1.0336 0.027 Uiso 1 1 calc R U . C 2
C99 C 0.60260(7) 0.42807(13) 1.02250(9) 0.0197(4) Uani 1 1 d . . . C 2
C100 C 0.64553(7) 0.45539(14) 1.07254(9) 0.0221(5) Uani 1 1 d . . . C 2
C101 C 0.68401(8) 0.39425(15) 1.11062(10) 0.0280(5) Uani 1 1 d . . . C 2
H10A H 0.6646 0.3415 1.1247 0.034 Uiso 1 1 calc R U . C 2
H10B H 0.7001 0.4240 1.1523 0.034 Uiso 1 1 calc R U . C 2
C102 C 0.72877(8) 0.36526(18) 1.06732(13) 0.0435(7) Uani 1 1 d . . . C 2
H10C H 0.7561 0.3325 1.0959 0.065 Uiso 1 1 calc R U . C 2
H10D H 0.7451 0.4175 1.0484 0.065 Uiso 1 1 calc R U . C 2
H10E H 0.7137 0.3274 1.0301 0.065 Uiso 1 1 calc R U . C 2
C103 C 0.8451(3) 0.5000 0.3536(3) 0.121(3) Uani 1 2 d S T P D 2
H103 H 0.8575 0.5000 0.4006 0.145 Uiso 1 2 calc R U P D 2
C104 C 0.79168(19) 0.5000 0.3336(2) 0.0611(13) Uani 1 2 d S T P D 2
H104 H 0.7663 0.5000 0.3665 0.073 Uiso 1 2 calc R U P D 2
C105 C 0.77555(18) 0.5000 0.2681(2) 0.0556(12) Uani 1 2 d S T P D 2
H105 H 0.7383 0.5000 0.2543 0.067 Uiso 1 2 calc R U P D 2
C106 C 0.81089(17) 0.5000 0.2192(2) 0.0515(12) Uani 1 2 d S T P D 2
H106 H 0.7982 0.5000 0.1723 0.062 Uiso 1 2 calc R U P D 2
C107 C 0.86277(16) 0.5000 0.2380(2) 0.0582(13) Uani 1 2 d S T P D 2
H107 H 0.8875 0.5000 0.2043 0.070 Uiso 1 2 calc R U P D 2
C108 C 0.8811(2) 0.5000 0.3045(3) 0.121(3) Uani 1 2 d S T P D 2
H108 H 0.9185 0.5000 0.3175 0.145 Uiso 1 2 calc R U P D 2
N1 N 0.57673(8) 0.5000 0.99173(11) 0.0178(5) Uani 1 2 d S T P C 2
N2 N 0.52048(5) 0.37037(11) 0.91658(8) 0.0198(4) Uani 1 1 d . . . C 2
N3 N 0.46410(9) 0.5000 0.84104(12) 0.0215(6) Uani 1 2 d S T P C 2
Ni1 Ni 0.51925(2) 0.5000 0.91781(2) 0.01662(8) Uani 1 2 d S T P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0014 '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 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2544 0.3844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3436 0.9622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC04315B 2019
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
C2A C1A C6A 120.0 . .
C2A C1A H1A 120.0 . .
C6A C1A H1A 120.0 . .
C1A C2A C3A 120.0 . .
C1A C2A H2A 120.0 . .
C3A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
C3 C1 C2 120.9(4) . .
C3 C1 C7 123.7(3) . .
C2 C1 C7 103.7(3) . .
C77 C2 C1 122.4(4) . .
C77 C2 C5 119.2(4) . .
C1 C2 C5 109.8(3) . .
C1 C3 C4 117.4(4) . .
C1 C3 C8 116.4(4) . .
C4 C3 C8 118.5(4) . .
C1 C3 Ti5 105.6(3) . .
C4 C3 Ti5 61.8(2) . .
C8 C3 Ti5 77.2(2) . .
C3 C4 C76 123.3(4) . .
C3 C4 C36 123.7(4) . .
C76 C4 C36 102.7(4) . .
C3 C4 Ti5 87.2(2) . .
C76 C4 Ti5 89.3(3) . .
C36 C4 Ti5 60.9(2) . .
C78 C5 C6 115.8(3) . .
C78 C5 C2 123.9(3) . .
C6 C5 C2 109.7(3) . .
C11 C6 C5 123.0(3) . .
C11 C6 C7 122.1(3) . .
C5 C6 C7 105.8(3) . .
C10 C7 C6 120.8(4) . .
C10 C7 C1 120.4(4) . .
C6 C7 C1 110.9(3) . .
C9 C8 C3 120.8(5) . .
C9 C8 C26 113.8(4) . .
C3 C8 C26 117.4(4) . .
C8 C9 C10 122.6(4) . .
C8 C9 C24 100.3(4) . .
C10 C9 C24 124.8(4) . .
C7 C10 C13 118.5(5) . .
C7 C10 C9 115.5(4) . .
C13 C10 C9 118.4(4) . .
C14 C11 C6 120.8(4) . .
C14 C11 C12 114.9(4) . .
C6 C11 C12 116.5(3) . .
C14 C11 Ti3 86.2(3) . 6_565
C6 C11 Ti3 96.6(2) . 6_565
C12 C11 Ti3 58.7(2) . 6_565
C14 C11 Ti4 62.9(3) . 6_565
C6 C11 Ti4 103.0(3) . 6_565
C12 C11 Ti4 77.0(3) . 6_565
Ti3 C11 Ti4 24.01(14) 6_565 6_565
C13 C12 C18 106.4(4) . .
C13 C12 C11 118.0(4) . .
C18 C12 C11 127.0(4) . .
C13 C12 Ti3 82.4(3) . 6_565
C18 C12 Ti3 74.0(3) . 6_565
C11 C12 Ti3 84.3(2) . 6_565
C13 C12 Ti1 77.6(2) . 6_565
C18 C12 Ti1 59.3(2) . 6_565
C11 C12 Ti1 102.5(2) . 6_565
Ti3 C12 Ti1 18.74(7) 6_565 6_565
C13 C12 Ti4 103.8(3) . 6_565
C18 C12 Ti4 73.2(3) . 6_565
C11 C12 Ti4 69.5(3) . 6_565
Ti3 C12 Ti4 22.11(14) 6_565 6_565
Ti1 C12 Ti4 35.28(14) 6_565 6_565
C10 C13 C12 124.0(4) . .
C10 C13 C23 115.4(4) . .
C12 C13 C23 112.3(4) . .
C10 C13 Ti3 98.1(3) . 6_565
C12 C13 Ti3 60.7(2) . 6_565
C23 C13 Ti3 82.7(2) . 6_565
C10 C13 Ti1 107.1(3) . 6_565
C12 C13 Ti1 70.4(2) . 6_565
C23 C13 Ti1 63.5(2) . 6_565
Ti3 C13 Ti1 19.31(6) 6_565 6_565
C11 C14 C79 116.2(5) . .
C11 C14 C15 117.9(5) . .
C79 C14 C15 116.3(5) . .
C11 C14 Ti4 84.4(3) . 6_565
C79 C14 Ti4 92.2(3) . 6_565
C15 C14 Ti4 62.8(3) . 6_565
C11 C14 Ti3 63.8(2) . 6_565
C79 C14 Ti3 106.0(3) . 6_565
C15 C14 Ti3 71.8(2) . 6_565
Ti4 C14 Ti3 21.40(16) 6_565 6_565
C11 C14 Ti4 106.1(3) . .
C79 C14 Ti4 72.9(3) . .
C15 C14 Ti4 62.0(3) . .
Ti4 C14 Ti4 24.3(3) 6_565 .
Ti3 C14 Ti4 45.48(15) 6_565 .
C16 C15 C14 130.9(5) . .
C16 C15 C15 116.9(3) . 6_565
C14 C15 C15 103.4(3) . 6_565
C16 C15 Ti4 78.6(3) . 6_565
C14 C15 Ti4 78.2(3) . 6_565
C15 C15 Ti4 84.9(2) 6_565 6_565
C16 C15 Ti4 92.9(3) . .
C14 C15 Ti4 86.6(3) . .
C15 C15 Ti4 56.39(19) 6_565 .
Ti4 C15 Ti4 28.5(3) 6_565 .
C16 C15 Ti3 66.5(2) . 6_565
C14 C15 Ti3 77.1(2) . 6_565
C15 C15 Ti3 105.24(14) 6_565 6_565
Ti4 C15 Ti3 20.66(18) 6_565 6_565
Ti4 C15 Ti3 48.97(16) . 6_565
C33 C16 C15 119.7(5) . .
C33 C16 C18 120.2(4) . .
C15 C16 C18 113.0(4) . .
C33 C16 Ti4 92.6(3) . 6_565
C15 C16 Ti4 63.9(3) . 6_565
C18 C16 Ti4 86.2(3) . 6_565
C33 C16 Ti3 97.9(3) . 6_565
C15 C16 Ti3 82.3(3) . 6_565
C18 C16 Ti3 62.4(2) . 6_565
Ti4 C16 Ti3 24.92(16) 6_565 6_565
C33 C16 Ti1 81.3(2) . 6_565
C15 C16 Ti1 101.3(3) . 6_565
C18 C16 Ti1 61.9(2) . 6_565
Ti4 C16 Ti1 38.49(16) 6_565 6_565
Ti3 C16 Ti1 20.79(6) 6_565 6_565
C18 C17 C19 116.8(4) . .
C18 C17 C23 109.9(4) . .
C19 C17 C23 121.2(4) . .
C18 C17 Ti1 74.4(3) . 6_565
C19 C17 Ti1 77.9(3) . 6_565
C23 C17 Ti1 82.5(3) . 6_565
C18 C17 Ti3 59.6(2) . 6_565
C19 C17 Ti3 95.9(3) . 6_565
C23 C17 Ti3 78.3(2) . 6_565
Ti1 C17 Ti3 19.15(7) 6_565 6_565
C12 C18 C17 110.2(4) . .
C12 C18 C16 115.4(4) . .
C17 C18 C16 120.7(4) . .
C12 C18 Ti3 66.5(3) . 6_565
C17 C18 Ti3 84.9(3) . 6_565
C16 C18 Ti3 80.7(3) . 6_565
C12 C18 Ti1 86.3(3) . 6_565
C17 C18 Ti1 65.5(2) . 6_565
C16 C18 Ti1 81.6(3) . 6_565
Ti3 C18 Ti1 23.27(7) 6_565 6_565
C12 C18 Ti4 74.3(3) . 6_565
C17 C18 Ti4 102.5(3) . 6_565
C16 C18 Ti4 58.9(3) . 6_565
Ti3 C18 Ti4 23.03(15) 6_565 6_565
Ti1 C18 Ti4 37.05(15) 6_565 6_565
C20 C19 C32 115.0(4) . .
C20 C19 C17 116.5(4) . .
C32 C19 C17 120.7(4) . .
C20 C19 Ti6 67.7(3) . 6_565
C32 C19 Ti6 74.9(3) . 6_565
C17 C19 Ti6 99.6(3) . 6_565
C20 C19 Ti1 95.6(3) . 6_565
C32 C19 Ti1 85.1(3) . 6_565
C17 C19 Ti1 62.9(2) . 6_565
Ti6 C19 Ti1 38.66(19) 6_565 6_565
C19 C20 C31 124.5(4) . .
C19 C20 C21 121.8(4) . .
C31 C20 C21 104.3(3) . .
C19 C20 Ti6 76.8(4) . 6_565
C31 C20 Ti6 73.3(3) . 6_565
C21 C20 Ti6 90.6(3) . 6_565
C22 C21 C29 124.3(4) . .
C22 C21 C20 120.7(4) . .
C29 C21 C20 105.2(3) . .
C22 C21 Ti6 98.4(3) . 6_565
C29 C21 Ti6 85.8(3) . 6_565
C20 C21 Ti6 51.7(2) . 6_565
C21 C22 C24 120.2(5) . .
C21 C22 C23 116.2(4) . .
C24 C22 C23 116.8(4) . .
C22 C23 C17 122.9(4) . .
C22 C23 C13 125.9(4) . .
C17 C23 C13 101.1(4) . .
C22 C23 Ti1 95.0(3) . 6_565
C17 C23 Ti1 59.1(2) . 6_565
C13 C23 Ti1 81.1(2) . 6_565
C22 C23 Ti3 104.5(3) . 6_565
C17 C23 Ti3 68.2(2) . 6_565
C13 C23 Ti3 61.9(2) . 6_565
Ti1 C23 Ti3 19.20(6) 6_565 6_565
C22 C24 C25 118.3(4) . .
C22 C24 C9 117.8(4) . .
C25 C24 C9 114.4(4) . .
C24 C25 C28 126.0(4) . .
C24 C25 C26 103.8(4) . .
C28 C25 C26 121.2(4) . .
C27 C26 C8 121.7(4) . .
C27 C26 C25 122.0(4) . .
C8 C26 C25 107.6(4) . .
C27 C26 Ti5 60.6(2) . .
C8 C26 Ti5 84.3(3) . .
C25 C26 Ti5 99.3(3) . .
C36 C27 C35 116.5(5) . .
C36 C27 C26 123.6(4) . .
C35 C27 C26 111.0(4) . .
C36 C27 Ti5 69.5(3) . .
C35 C27 Ti5 87.5(3) . .
C26 C27 Ti5 84.3(3) . .
C36 C27 Ti2 86.6(3) . .
C35 C27 Ti2 58.0(2) . .
C26 C27 Ti2 94.1(3) . .
Ti5 C27 Ti2 29.56(10) . .
C34 C28 C29 120.6(4) . .
C34 C28 C25 115.3(4) . .
C29 C28 C25 113.8(3) . .
C30 C29 C28 123.6(4) . .
C30 C29 C21 109.1(3) . .
C28 C29 C21 117.3(3) . .
C29 C30 C74 118.4(4) . .
C29 C30 C31 111.2(3) . .
C74 C30 C31 122.3(4) . .
C29 C30 Ti6 87.3(3) . 6_565
C74 C30 Ti6 99.8(3) . 6_565
C31 C30 Ti6 54.1(2) . 6_565
C80 C31 C20 120.6(4) . .
C80 C31 C30 117.9(4) . .
C20 C31 C30 110.1(3) . .
C80 C31 Ti6 77.6(3) . 6_565
C20 C31 Ti6 67.4(3) . 6_565
C30 C31 Ti6 92.2(3) . 6_565
C19 C32 C73 123.9(4) . .
C19 C32 C33 119.5(4) . .
C73 C32 C33 107.3(4) . .
C19 C32 Ti6 69.4(3) . 6_565
C73 C32 Ti6 75.4(3) . 6_565
C33 C32 Ti6 98.0(3) . 6_565
C19 C32 Ti1 62.2(2) . 6_565
C73 C32 Ti1 107.2(3) . 6_565
C33 C32 Ti1 74.45(19) . 6_565
Ti6 C32 Ti1 35.20(19) 6_565 6_565
C16 C33 C33 123.5(3) . 6_565
C16 C33 C32 121.7(5) . .
C33 C33 C32 108.8(3) 6_565 .
C16 C33 Ti1 69.0(2) . 6_565
C33 C33 Ti1 108.77(12) 6_565 6_565
C32 C33 Ti1 71.5(2) . 6_565
C16 C33 Ti4 57.5(3) . 6_565
C33 C33 Ti4 88.25(18) 6_565 6_565
C32 C33 Ti4 104.5(3) . 6_565
Ti1 C33 Ti4 34.70(14) 6_565 6_565
C28 C34 C35 122.0(5) . .
C28 C34 C75 115.6(4) . .
C35 C34 C75 114.9(5) . .
C28 C34 Ti2 99.7(3) . .
C35 C34 Ti2 63.7(2) . .
C75 C34 Ti2 79.8(3) . .
C34 C35 C27 128.3(5) . .
C34 C35 C35 104.8(3) . 6_565
C27 C35 C35 117.2(3) . 6_565
C34 C35 Ti2 80.0(3) . .
C27 C35 Ti2 87.9(2) . .
C35 C35 Ti2 68.93(15) 6_565 .
C34 C35 Ti5 99.7(3) . .
C27 C35 Ti5 59.0(2) . .
C35 C35 Ti5 83.91(15) 6_565 .
Ti2 C35 Ti5 28.97(9) . .
C36 C36 C27 126.3(3) 6_565 .
C36 C36 C4 110.5(3) 6_565 .
C27 C36 C4 114.9(5) . .
C36 C36 Ti5 86.13(17) 6_565 .
C27 C36 Ti5 75.4(3) . .
C4 C36 Ti5 79.9(2) . .
C36 C36 Ti5 61.78(15) 6_565 6_565
C27 C36 Ti5 91.3(3) . 6_565
C4 C36 Ti5 89.4(2) . 6_565
Ti5 C36 Ti5 24.35(17) . 6_565
C80 C73 C32 121.2(3) . .
C80 C73 C32 121.2(3) . 6_565
C32 C73 C32 107.7(5) . 6_565
C80 C73 Ti6 71.2(3) . 6_565
C32 C73 Ti6 69.3(3) . 6_565
C32 C73 Ti6 100.7(3) 6_565 6_565
C80 C73 Ti6 71.2(3) . .
C32 C73 Ti6 100.7(3) . .
C32 C73 Ti6 69.3(3) 6_565 .
Ti6 C73 Ti6 39.0(4) 6_565 .
C30 C74 C30 117.5(5) 6_565 .
C30 C74 C75 116.5(3) 6_565 .
C30 C74 C75 116.5(3) . .
C74 C75 C34 125.1(3) . .
C74 C75 C34 125.1(3) . 6_565
C34 C75 C34 100.6(5) . 6_565
C74 C75 Ti2 104.4(3) . .
C34 C75 Ti2 65.6(2) . .
C34 C75 Ti2 65.6(2) 6_565 .
C4 C76 C4 113.7(5) . 6_565
C4 C76 C77 119.6(3) . .
C4 C76 C77 119.6(3) 6_565 .
C2 C77 C2 119.4(5) 6_565 .
C2 C77 C76 116.1(3) 6_565 .
C2 C77 C76 116.1(3) . .
C79 C78 C5 118.9(2) . .
C79 C78 C5 118.9(2) . 6_565
C5 C78 C5 114.2(5) . 6_565
C78 C79 C14 125.2(3) . 6_565
C78 C79 C14 125.2(3) . .
C14 C79 C14 100.4(6) 6_565 .
C78 C79 Ti4 103.2(3) . 6_565
C14 C79 Ti4 76.7(3) 6_565 6_565
C14 C79 Ti4 55.9(3) . 6_565
C78 C79 Ti4 103.2(3) . .
C14 C79 Ti4 55.9(3) 6_565 .
C14 C79 Ti4 76.7(3) . .
Ti4 C79 Ti4 24.9(3) 6_565 .
C73 C80 C31 114.6(3) . .
C73 C80 C31 114.6(3) . 6_565
C31 C80 C31 122.1(5) . 6_565
C73 C80 Ti6 74.0(3) . 6_565
C31 C80 Ti6 66.3(3) . 6_565
C31 C80 Ti6 101.0(3) 6_565 6_565
C73 C80 Ti6 74.0(3) . .
C31 C80 Ti6 101.0(3) . .
C31 C80 Ti6 66.3(3) 6_565 .
Ti6 C80 Ti6 39.6(4) 6_565 .
Ti6 C81 Ti6 66.3(7) 6_565 .
Ti6 C81 C83 167.2(6) 6_565 .
Ti6 C81 C83 109.8(4) . .
Ti6 C81 C83 109.8(4) 6_565 6_565
Ti6 C81 C83 167.2(6) . 6_565
C83 C81 C83 71.0(7) . 6_565
Ti6 C81 C82 122.7(5) 6_565 .
Ti6 C81 C82 122.7(5) . .
C83 C81 C82 47.9(4) . .
C83 C81 C82 47.9(4) 6_565 .
Ti6 C81 Ti2 129.9(4) 6_565 .
Ti6 C81 Ti2 129.9(4) . .
C83 C81 Ti2 62.4(4) . .
C83 C81 Ti2 62.4(4) 6_565 .
C82 C81 Ti2 89.8(4) . .
Ti6 C81 Ti1 97.5(4) 6_565 .
Ti6 C81 Ti1 47.3(3) . .
C83 C81 Ti1 72.6(3) . .
C83 C81 Ti1 124.0(4) 6_565 .
C82 C81 Ti1 76.1(2) . .
Ti2 C81 Ti1 128.99(17) . .
Ti6 C81 Ti1 47.3(3) 6_565 6_565
Ti6 C81 Ti1 97.5(4) . 6_565
C83 C81 Ti1 124.0(4) . 6_565
C83 C81 Ti1 72.6(3) 6_565 6_565
C82 C81 Ti1 76.1(2) . 6_565
Ti2 C81 Ti1 129.00(17) . 6_565
Ti1 C81 Ti1 95.2(3) . 6_565
Ti6 C81 Ti3 109.0(5) 6_565 .
Ti6 C81 Ti3 69.1(4) . .
C83 C81 Ti3 59.0(3) . .
C83 C81 Ti3 102.0(4) 6_565 .
C82 C81 Ti3 54.2(2) . .
Ti2 C81 Ti3 121.1(2) . .
Ti1 C81 Ti3 22.00(7) . .
Ti1 C81 Ti3 89.6(2) 6_565 .
Ti6 C81 Ti3 69.1(4) 6_565 6_565
Ti6 C81 Ti3 109.0(5) . 6_565
C83 C81 Ti3 102.0(4) . 6_565
C83 C81 Ti3 59.0(3) 6_565 6_565
C82 C81 Ti3 54.2(2) . 6_565
Ti2 C81 Ti3 121.1(2) . 6_565
Ti1 C81 Ti3 89.6(2) . 6_565
Ti1 C81 Ti3 22.00(7) 6_565 6_565
Ti3 C81 Ti3 77.0(2) . 6_565
Ti6 C81 Ti5 156.5(4) 6_565 6_565
Ti6 C81 Ti5 133.7(3) . 6_565
C83 C81 Ti5 33.5(3) . 6_565
C83 C81 Ti5 53.6(4) 6_565 6_565
C82 C81 Ti5 61.5(3) . 6_565
Ti2 C81 Ti5 31.09(12) . 6_565
Ti1 C81 Ti5 105.76(18) . 6_565
Ti1 C81 Ti5 125.3(2) 6_565 6_565
Ti3 C81 Ti5 92.04(18) . 6_565
Ti3 C81 Ti5 107.1(2) 6_565 6_565
Ti6 C81 Ti5 133.7(3) 6_565 .
Ti6 C81 Ti5 156.5(4) . .
C83 C81 Ti5 53.6(4) . .
C83 C81 Ti5 33.5(3) 6_565 .
C82 C81 Ti5 61.5(3) . .
Ti2 C81 Ti5 31.09(12) . .
Ti1 C81 Ti5 125.3(2) . .
Ti1 C81 Ti5 105.76(18) 6_565 .
Ti3 C81 Ti5 107.1(2) . .
Ti3 C81 Ti5 92.04(18) 6_565 .
Ti5 C81 Ti5 23.88(17) 6_565 .
C83 C82 C83 91.3(8) . 6_565
C83 C82 C81 65.9(5) . .
C83 C82 C81 65.9(5) 6_565 .
C83 C82 Ti4 110.1(5) . .
C83 C82 Ti4 144.7(6) 6_565 .
C81 C82 Ti4 96.8(4) . .
C83 C82 Ti4 144.7(6) . 6_565
C83 C82 Ti4 110.1(5) 6_565 6_565
C81 C82 Ti4 96.8(4) . 6_565
Ti4 C82 Ti4 38.7(4) . 6_565
C83 C82 Ti3 77.8(4) . .
C83 C82 Ti3 152.3(6) 6_565 .
C81 C82 Ti3 86.4(3) . .
Ti4 C82 Ti3 32.4(2) . .
Ti4 C82 Ti3 70.3(3) 6_565 .
C83 C82 Ti3 152.2(6) . 6_565
C83 C82 Ti3 77.8(4) 6_565 6_565
C81 C82 Ti3 86.4(3) . 6_565
Ti4 C82 Ti3 70.3(3) . 6_565
Ti4 C82 Ti3 32.4(2) 6_565 6_565
Ti3 C82 Ti3 100.1(3) . 6_565
C83 C82 Ti5 39.2(4) . 6_565
C83 C82 Ti5 63.7(5) 6_565 6_565
C81 C82 Ti5 81.0(3) . 6_565
Ti4 C82 Ti5 147.2(2) . 6_565
Ti4 C82 Ti5 173.8(3) 6_565 6_565
Ti3 C82 Ti5 115.17(16) . 6_565
Ti3 C82 Ti5 141.4(2) 6_565 6_565
C83 C82 Ti5 63.7(5) . .
C83 C82 Ti5 39.2(4) 6_565 .
C81 C82 Ti5 81.0(3) . .
Ti4 C82 Ti5 173.8(3) . .
Ti4 C82 Ti5 147.2(2) 6_565 .
Ti3 C82 Ti5 141.4(2) . .
Ti3 C82 Ti5 115.17(16) 6_565 .
Ti5 C82 Ti5 26.9(2) 6_565 .
C83 C82 Ti1 70.0(4) . .
C83 C82 Ti1 129.0(5) 6_565 .
C81 C82 Ti1 63.1(2) . .
Ti4 C82 Ti1 44.5(2) . .
Ti4 C82 Ti1 74.7(3) 6_565 .
Ti3 C82 Ti1 23.30(9) . .
Ti3 C82 Ti1 97.0(3) 6_565 .
Ti5 C82 Ti1 109.09(17) 6_565 .
Ti5 C82 Ti1 130.0(2) . .
C83 C82 Ti1 129.0(5) . 6_565
C83 C82 Ti1 70.1(4) 6_565 6_565
C81 C82 Ti1 63.1(2) . 6_565
Ti4 C82 Ti1 74.7(3) . 6_565
Ti4 C82 Ti1 44.5(2) 6_565 6_565
Ti3 C82 Ti1 97.0(3) . 6_565
Ti3 C82 Ti1 23.29(9) 6_565 6_565
Ti5 C82 Ti1 130.0(2) 6_565 6_565
Ti5 C82 Ti1 109.09(17) . 6_565
Ti1 C82 Ti1 85.4(2) . 6_565
C83 C82 Ti2 45.6(4) . .
C83 C82 Ti2 45.6(4) 6_565 .
C81 C82 Ti2 53.5(3) . .
Ti4 C82 Ti2 145.4(3) . .
Ti4 C82 Ti2 145.4(3) 6_565 .
Ti3 C82 Ti2 118.41(19) . .
Ti3 C82 Ti2 118.42(19) 6_565 .
Ti5 C82 Ti2 30.17(11) 6_565 .
Ti5 C82 Ti2 30.17(11) . .
Ti1 C82 Ti2 101.29(18) . .
Ti1 C82 Ti2 101.29(18) 6_565 .
C82 C83 Ti5 108.7(6) . 6_565
C82 C83 C81 66.2(5) . .
Ti5 C83 C81 111.7(5) 6_565 .
C82 C83 C83 44.4(4) . 6_565
Ti5 C83 C83 75.4(3) 6_565 6_565
C81 C83 C83 54.5(3) . 6_565
C82 C83 Ti2 106.7(5) . .
Ti5 C83 Ti2 42.3(2) 6_565 .
C81 C83 Ti2 72.5(4) . .
C83 C83 Ti2 62.3(2) 6_565 .
C82 C83 Ti5 82.5(5) . .
Ti5 C83 Ti5 29.8(3) 6_565 .
C81 C83 Ti5 88.5(4) . .
C83 C83 Ti5 45.6(2) 6_565 .
Ti2 C83 Ti5 38.30(17) . .
C82 C83 Ti3 66.5(4) . .
Ti5 C83 Ti3 162.9(5) 6_565 .
C81 C83 Ti3 82.0(4) . .
C83 C83 Ti3 107.1(2) 6_565 .
Ti2 C83 Ti3 153.9(5) . .
Ti5 C83 Ti3 148.9(4) . .
C82 C83 Ti1 77.8(5) . .
Ti5 C83 Ti1 171.7(5) 6_565 .
C81 C83 Ti1 65.7(4) . .
C83 C83 Ti1 107.5(2) 6_565 .
Ti2 C83 Ti1 131.7(4) . .
Ti5 C83 Ti1 152.2(4) . .
Ti3 C83 Ti1 24.47(11) . .
C82 C83 Ti6 84.4(6) . .
Ti5 C83 Ti6 136.0(5) 6_565 .
C81 C83 Ti6 34.7(3) . .
C83 C83 Ti6 88.4(3) 6_565 .
Ti2 C83 Ti6 93.9(4) . .
Ti5 C83 Ti6 121.1(4) . .
Ti3 C83 Ti6 61.0(3) . .
Ti1 C83 Ti6 37.9(3) . .
C82 C83 Ti4 42.3(4) . .
Ti5 C83 Ti4 148.7(5) 6_565 .
C81 C83 Ti4 71.7(4) . .
C83 C83 Ti4 83.4(2) 6_565 .
Ti2 C83 Ti4 140.6(4) . .
Ti5 C83 Ti4 124.9(4) . .
Ti3 C83 Ti4 24.31(18) . .
Ti1 C83 Ti4 39.2(2) . .
Ti6 C83 Ti4 64.6(3) . .
Ti3 Ti1 Ti6 143.5(3) . .
Ti3 Ti1 Ti4 38.4(3) . .
Ti6 Ti1 Ti4 115.8(4) . .
Ti3 Ti1 C81 98.7(2) . .
Ti6 Ti1 C81 45.7(3) . .
Ti4 Ti1 C81 84.0(3) . .
Ti3 Ti1 C17 110.5(2) . 6_565
Ti6 Ti1 C17 106.0(3) . 6_565
Ti4 Ti1 C17 124.9(3) . 6_565
C81 Ti1 C17 149.4(2) . 6_565
Ti3 Ti1 C83 71.0(3) . .
Ti6 Ti1 C83 81.1(3) . .
Ti4 Ti1 C83 81.4(3) . .
C81 Ti1 C83 41.7(3) . .
C17 Ti1 C83 141.3(2) 6_565 .
Ti3 Ti1 C18 77.6(2) . 6_565
Ti6 Ti1 C18 134.4(3) . 6_565
Ti4 Ti1 C18 84.8(3) . 6_565
C81 Ti1 C18 165.81(19) . 6_565
C17 Ti1 C18 40.13(18) 6_565 6_565
C83 Ti1 C18 144.1(2) . 6_565
Ti3 Ti1 C82 57.9(2) . .
Ti6 Ti1 C82 86.0(3) . .
Ti4 Ti1 C82 51.9(3) . .
C81 Ti1 C82 40.7(2) . .
C17 Ti1 C82 166.18(17) 6_565 .
C83 Ti1 C82 32.2(2) . .
C18 Ti1 C82 133.3(2) 6_565 .
Ti3 Ti1 C19 145.7(2) . 6_565
Ti6 Ti1 C19 69.0(3) . 6_565
Ti4 Ti1 C19 134.1(3) . 6_565
C81 Ti1 C19 114.7(2) . 6_565
C17 Ti1 C19 39.16(17) 6_565 6_565
C83 Ti1 C19 140.7(3) . 6_565
C18 Ti1 C19 68.07(19) 6_565 6_565
C82 Ti1 C19 154.28(18) . 6_565
Ti3 Ti1 C23 97.7(2) . 6_565
Ti6 Ti1 C23 111.6(3) . 6_565
Ti4 Ti1 C23 132.6(3) . 6_565
C81 Ti1 C23 130.42(19) . 6_565
C17 Ti1 C23 38.38(18) 6_565 6_565
C83 Ti1 C23 103.2(2) . 6_565
C18 Ti1 C23 63.76(19) 6_565 6_565
C82 Ti1 C23 130.98(18) . 6_565
C19 Ti1 C23 67.22(18) 6_565 6_565
Ti3 Ti1 Ti4 58.1(2) . 6_565
Ti6 Ti1 Ti4 93.1(3) . 6_565
Ti4 Ti1 Ti4 22.7(2) . 6_565
C81 Ti1 Ti4 65.19(19) . 6_565
C17 Ti1 Ti4 139.2(2) 6_565 6_565
C83 Ti1 Ti4 76.2(3) . 6_565
C18 Ti1 Ti4 101.84(19) 6_565 6_565
C82 Ti1 Ti4 44.0(2) . 6_565
C19 Ti1 Ti4 128.6(2) 6_565 6_565
C23 Ti1 Ti4 155.1(2) 6_565 6_565
Ti3 Ti1 C16 77.70(19) . 6_565
Ti6 Ti1 C16 116.4(3) . 6_565
Ti4 Ti1 C16 62.0(3) . 6_565
C81 Ti1 C16 129.53(19) . 6_565
C17 Ti1 C16 68.16(19) 6_565 6_565
C83 Ti1 C16 143.2(2) . 6_565
C18 Ti1 C16 36.44(18) 6_565 6_565
C82 Ti1 C16 113.10(19) . 6_565
C19 Ti1 C16 75.06(18) 6_565 6_565
C23 Ti1 C16 99.63(19) 6_565 6_565
Ti4 Ti1 C16 71.08(19) 6_565 6_565
Ti5 Ti2 Ti5 47.2(3) 6_565 .
Ti5 Ti2 C83 74.7(3) 6_565 6_565
Ti5 Ti2 C83 50.6(3) . 6_565
Ti5 Ti2 C83 50.6(3) 6_565 .
Ti5 Ti2 C83 74.7(3) . .
C83 Ti2 C83 55.4(5) 6_565 .
Ti5 Ti2 C81 93.3(2) 6_565 .
Ti5 Ti2 C81 93.3(2) . .
C83 Ti2 C81 45.1(3) 6_565 .
C83 Ti2 C81 45.1(3) . .
Ti5 Ti2 C35 94.6(2) 6_565 6_565
Ti5 Ti2 C35 111.6(2) . 6_565
C83 Ti2 C35 162.0(3) 6_565 6_565
C83 Ti2 C35 128.1(3) . 6_565
C81 Ti2 C35 152.05(18) . 6_565
Ti5 Ti2 C35 111.6(2) 6_565 .
Ti5 Ti2 C35 94.6(2) . .
C83 Ti2 C35 128.1(3) 6_565 .
C83 Ti2 C35 162.0(3) . .
C81 Ti2 C35 152.05(19) . .
C35 Ti2 C35 42.1(3) 6_565 .
Ti5 Ti2 C34 147.9(2) 6_565 .
Ti5 Ti2 C34 117.5(2) . .
C83 Ti2 C34 120.1(3) 6_565 .
C83 Ti2 C34 161.6(3) . .
C81 Ti2 C34 117.6(2) . .
C35 Ti2 C34 62.59(19) 6_565 .
C35 Ti2 C34 36.30(18) . .
Ti5 Ti2 C34 117.5(2) 6_565 6_565
Ti5 Ti2 C34 147.9(2) . 6_565
C83 Ti2 C34 161.6(3) 6_565 6_565
C83 Ti2 C34 120.1(3) . 6_565
C81 Ti2 C34 117.6(2) . 6_565
C35 Ti2 C34 36.30(18) 6_565 6_565
C35 Ti2 C34 62.59(19) . 6_565
C34 Ti2 C34 57.5(3) . 6_565
Ti5 Ti2 C82 59.88(19) 6_565 .
Ti5 Ti2 C82 59.89(19) . .
C83 Ti2 C82 27.7(2) 6_565 .
C83 Ti2 C82 27.7(2) . .
C81 Ti2 C82 36.8(2) . .
C35 Ti2 C82 152.58(17) 6_565 .
C35 Ti2 C82 152.58(17) . .
C34 Ti2 C82 144.76(16) . .
C34 Ti2 C82 144.76(16) 6_565 .
Ti5 Ti2 C27 60.62(17) 6_565 6_565
Ti5 Ti2 C27 87.60(19) . 6_565
C83 Ti2 C27 133.6(3) 6_565 6_565
C83 Ti2 C27 99.7(3) . 6_565
C81 Ti2 C27 142.35(14) . 6_565
C35 Ti2 C27 34.06(16) 6_565 6_565
C35 Ti2 C27 64.84(19) . 6_565
C34 Ti2 C27 94.75(18) . 6_565
C34 Ti2 C27 62.83(17) 6_565 6_565
C82 Ti2 C27 119.32(16) . 6_565
Ti5 Ti2 C27 87.60(19) 6_565 .
Ti5 Ti2 C27 60.61(17) . .
C83 Ti2 C27 99.7(3) 6_565 .
C83 Ti2 C27 133.6(3) . .
C81 Ti2 C27 142.35(14) . .
C35 Ti2 C27 64.84(19) 6_565 .
C35 Ti2 C27 34.06(16) . .
C34 Ti2 C27 62.83(17) . .
C34 Ti2 C27 94.75(18) 6_565 .
C82 Ti2 C27 119.32(16) . .
C27 Ti2 C27 68.2(2) 6_565 .
Ti1 Ti3 Ti4 109.2(4) . .
Ti1 Ti3 C82 98.8(2) . .
Ti4 Ti3 C82 66.1(4) . .
Ti1 Ti3 C83 84.5(3) . .
Ti4 Ti3 C83 101.6(4) . .
C82 Ti3 C83 35.6(2) . .
Ti1 Ti3 C12 112.0(2) . 6_565
Ti4 Ti3 C12 108.0(4) . 6_565
C82 Ti3 C12 148.5(2) . 6_565
C83 Ti3 C12 138.1(3) . 6_565
Ti1 Ti3 Ti4 100.9(3) . 6_565
Ti4 Ti3 Ti4 16.8(3) . 6_565
C82 Ti3 Ti4 51.6(2) . 6_565
C83 Ti3 Ti4 86.3(3) . 6_565
C12 Ti3 Ti4 124.7(2) 6_565 6_565
Ti1 Ti3 C18 79.1(2) . 6_565
Ti4 Ti3 C18 100.4(4) . 6_565
C82 Ti3 C18 165.0(2) . 6_565
C83 Ti3 C18 155.9(3) . 6_565
C12 Ti3 C18 39.44(17) 6_565 6_565
Ti4 Ti3 C18 113.9(2) 6_565 6_565
Ti1 Ti3 Ti6 23.1(2) . .
Ti4 Ti3 Ti6 96.2(4) . .
C82 Ti3 Ti6 76.0(3) . .
C83 Ti3 Ti6 67.9(3) . .
C12 Ti3 Ti6 135.0(2) 6_565 .
Ti4 Ti3 Ti6 83.8(3) 6_565 .
C18 Ti3 Ti6 100.1(2) 6_565 .
Ti1 Ti3 C81 59.33(19) . .
Ti4 Ti3 C81 82.7(3) . .
C82 Ti3 C81 39.5(2) . .
C83 Ti3 C81 39.0(3) . .
C12 Ti3 C81 168.59(18) 6_565 .
Ti4 Ti3 C81 66.09(19) 6_565 .
C18 Ti3 C81 136.3(2) 6_565 .
Ti6 Ti3 C81 36.8(2) . .
Ti1 Ti3 C13 98.3(2) . 6_565
Ti4 Ti3 C13 143.1(4) . 6_565
C82 Ti3 C13 134.1(2) . 6_565
C83 Ti3 C13 105.1(3) . 6_565
C12 Ti3 C13 36.86(16) 6_565 6_565
Ti4 Ti3 C13 158.5(2) 6_565 6_565
C18 Ti3 C13 60.64(18) 6_565 6_565
Ti6 Ti3 C13 117.2(2) . 6_565
C81 Ti3 C13 133.42(18) . 6_565
Ti1 Ti3 C11 147.4(2) . 6_565
Ti4 Ti3 C11 81.5(4) . 6_565
C82 Ti3 C11 113.5(2) . 6_565
C83 Ti3 C11 124.5(3) . 6_565
C12 Ti3 C11 37.02(15) 6_565 6_565
Ti4 Ti3 C11 96.0(2) 6_565 6_565
C18 Ti3 C11 68.58(17) 6_565 6_565
Ti6 Ti3 C11 167.6(2) . 6_565
C81 Ti3 C11 152.90(18) . 6_565
C13 Ti3 C11 62.50(16) 6_565 6_565
Ti1 Ti3 C16 81.52(18) . 6_565
Ti4 Ti3 C16 65.3(4) . 6_565
C82 Ti3 C16 128.3(2) . 6_565
C83 Ti3 C16 156.0(3) . 6_565
C12 Ti3 C16 65.79(18) 6_565 6_565
Ti4 Ti3 C16 77.3(2) 6_565 6_565
C18 Ti3 C16 36.86(18) 6_565 6_565
Ti6 Ti3 C16 92.7(2) . 6_565
C81 Ti3 C16 117.2(2) . 6_565
C13 Ti3 C16 96.25(19) 6_565 6_565
C11 Ti3 C16 75.28(15) 6_565 6_565
Ti3 Ti4 Ti4 148.3(3) . 6_565
Ti3 Ti4 Ti1 32.4(2) . .
Ti4 Ti4 Ti1 126.1(2) 6_565 .
Ti3 Ti4 C82 81.6(4) . .
Ti4 Ti4 C82 70.7(2) 6_565 .
Ti1 Ti4 C82 83.5(3) . .
Ti3 Ti4 C15 115.2(5) . 6_565
Ti4 Ti4 C15 95.1(2) 6_565 6_565
Ti1 Ti4 C15 115.9(4) . 6_565
C82 Ti4 C15 160.5(4) . 6_565
Ti3 Ti4 Ti3 133.5(5) . 6_565
Ti4 Ti4 Ti3 14.84(16) 6_565 6_565
Ti1 Ti4 Ti3 113.7(3) . 6_565
C82 Ti4 Ti3 58.1(2) . 6_565
C15 Ti4 Ti3 109.3(3) 6_565 6_565
Ti3 Ti4 C16 89.8(4) . 6_565
Ti4 Ti4 C16 111.3(2) 6_565 6_565
Ti1 Ti4 C16 79.6(3) . 6_565
C82 Ti4 C16 159.9(4) . 6_565
C15 Ti4 C16 37.5(2) 6_565 6_565
Ti3 Ti4 C16 119.9(3) 6_565 6_565
Ti3 Ti4 C14 106.1(4) . 6_565
Ti4 Ti4 C14 103.3(2) 6_565 6_565
Ti1 Ti4 C14 128.9(4) . 6_565
C82 Ti4 C14 129.6(4) . 6_565
C15 Ti4 C14 39.0(2) 6_565 6_565
Ti3 Ti4 C14 116.9(3) 6_565 6_565
C16 Ti4 C14 70.2(2) 6_565 6_565
Ti3 Ti4 C15 152.9(5) . .
Ti4 Ti4 C15 56.39(19) 6_565 .
Ti1 Ti4 C15 137.3(4) . .
C82 Ti4 C15 125.5(3) . .
C15 Ti4 C15 38.7(3) 6_565 .
Ti3 Ti4 C15 70.7(2) 6_565 .
C16 Ti4 C15 64.2(2) 6_565 .
C14 Ti4 C15 59.6(2) 6_565 .
Ti3 Ti4 C81 72.5(3) . .
Ti4 Ti4 C81 76.17(14) 6_565 .
Ti1 Ti4 C81 56.29(19) . .
C82 Ti4 C81 37.4(3) . .
C15 Ti4 C81 153.8(4) 6_565 .
Ti3 Ti4 C81 61.52(16) 6_565 .
C16 Ti4 C81 122.6(3) 6_565 .
C14 Ti4 C81 166.8(4) 6_565 .
C15 Ti4 C81 126.9(3) . .
Ti3 Ti4 Ti1 120.5(4) . 6_565
Ti4 Ti4 Ti1 31.21(14) 6_565 6_565
Ti1 Ti4 Ti1 94.9(3) . 6_565
C82 Ti4 Ti1 61.3(2) . 6_565
C15 Ti4 Ti1 113.0(3) 6_565 6_565
Ti3 Ti4 Ti1 20.92(8) 6_565 6_565
C16 Ti4 Ti1 109.3(3) 6_565 6_565
C14 Ti4 Ti1 133.3(3) 6_565 6_565
C15 Ti4 Ti1 77.8(2) . 6_565
C81 Ti4 Ti1 49.40(13) . 6_565
Ti3 Ti4 C83 54.1(3) . .
Ti4 Ti4 C83 96.6(2) 6_565 .
Ti1 Ti4 C83 59.4(3) . .
C82 Ti4 C83 27.6(2) . .
C15 Ti4 C83 167.6(4) 6_565 .
Ti3 Ti4 C83 82.7(3) 6_565 .
C16 Ti4 C83 138.8(4) 6_565 .
C14 Ti4 C83 133.1(4) 6_565 .
C15 Ti4 C83 152.7(3) . .
C81 Ti4 C83 35.4(2) . .
Ti1 Ti4 C83 79.4(2) 6_565 .
Ti5 Ti5 Ti2 66.42(15) 6_565 .
Ti5 Ti5 C83 104.6(3) 6_565 6_565
Ti2 Ti5 C83 87.2(4) . 6_565
Ti5 Ti5 C83 45.6(2) 6_565 .
Ti2 Ti5 C83 67.0(3) . .
C83 Ti5 C83 59.1(5) 6_565 .
Ti5 Ti5 C36 93.87(18) 6_565 .
Ti2 Ti5 C36 107.7(2) . .
C83 Ti5 C36 159.9(4) 6_565 .
C83 Ti5 C36 138.8(3) . .
Ti5 Ti5 C82 76.56(10) 6_565 .
Ti2 Ti5 C82 89.9(2) . .
C83 Ti5 C82 32.1(3) 6_565 .
C83 Ti5 C82 33.8(2) . .
C36 Ti5 C82 154.8(2) . .
Ti5 Ti5 C27 114.67(17) 6_565 .
Ti2 Ti5 C27 89.8(2) . .
C83 Ti5 C27 135.4(4) 6_565 .
C83 Ti5 C27 153.6(3) . .
C36 Ti5 C27 35.13(18) . .
C82 Ti5 C27 167.5(2) . .
Ti5 Ti5 C4 106.55(15) 6_565 .
Ti2 Ti5 C4 147.0(2) . .
C83 Ti5 C4 125.1(4) 6_565 .
C83 Ti5 C4 132.6(3) . .
C36 Ti5 C4 39.27(16) . .
C82 Ti5 C4 120.8(2) . .
C27 Ti5 C4 62.94(18) . .
Ti5 Ti5 C81 78.06(9) 6_565 .
Ti2 Ti5 C81 55.63(18) . .
C83 Ti5 C81 34.8(3) 6_565 .
C83 Ti5 C81 37.9(2) . .
C36 Ti5 C81 163.2(2) . .
C82 Ti5 C81 37.5(2) . .
C27 Ti5 C81 136.3(2) . .
C4 Ti5 C81 157.2(2) . .
Ti5 Ti5 C36 61.78(15) 6_565 6_565
Ti2 Ti5 C36 93.2(2) . 6_565
C83 Ti5 C36 164.6(4) 6_565 6_565
C83 Ti5 C36 107.0(3) . 6_565
C36 Ti5 C36 32.1(3) . 6_565
C82 Ti5 C36 132.5(2) . 6_565
C27 Ti5 C36 60.0(2) . 6_565
C4 Ti5 C36 57.86(17) . 6_565
C81 Ti5 C36 137.3(2) . 6_565
Ti5 Ti5 C26 149.22(13) 6_565 .
Ti2 Ti5 C26 100.45(19) . .
C83 Ti5 C26 102.2(4) 6_565 .
C83 Ti5 C26 156.6(3) . .
C36 Ti5 C26 62.6(2) . .
C82 Ti5 C26 133.00(19) . .
C27 Ti5 C26 35.06(18) . .
C4 Ti5 C26 68.58(17) . .
C81 Ti5 C26 118.75(17) . .
C36 Ti5 C26 92.89(19) 6_565 .
Ti5 Ti5 C35 96.09(15) 6_565 .
Ti2 Ti5 C35 56.40(17) . .
C83 Ti5 C35 125.7(4) 6_565 .
C83 Ti5 C35 121.7(3) . .
C36 Ti5 C35 58.27(16) . .
C82 Ti5 C35 144.9(2) . .
C27 Ti5 C35 33.47(17) . .
C4 Ti5 C35 94.32(18) . .
C81 Ti5 C35 107.53(19) . .
C36 Ti5 C35 65.92(17) 6_565 .
C26 Ti5 C35 55.42(17) . .
C81 Ti6 Ti1 87.0(4) . .
C81 Ti6 Ti6 56.8(3) . 6_565
Ti1 Ti6 Ti6 118.1(3) . 6_565
C81 Ti6 C20 153.7(6) . 6_565
Ti1 Ti6 C20 97.5(4) . 6_565
Ti6 Ti6 C20 137.8(2) 6_565 6_565
C81 Ti6 C31 131.8(6) . 6_565
Ti1 Ti6 C31 136.6(5) . 6_565
Ti6 Ti6 C31 101.6(2) 6_565 6_565
C20 Ti6 C31 39.24(19) 6_565 6_565
C81 Ti6 C19 159.3(5) . 6_565
Ti1 Ti6 C19 72.3(3) . 6_565
Ti6 Ti6 C19 134.1(2) 6_565 6_565
C20 Ti6 C19 35.5(2) 6_565 6_565
C31 Ti6 C19 67.6(2) 6_565 6_565
C81 Ti6 Ti3 74.1(3) . .
Ti1 Ti6 Ti3 13.41(11) . .
Ti6 Ti6 Ti3 106.9(2) 6_565 .
C20 Ti6 Ti3 110.6(4) 6_565 .
C31 Ti6 Ti3 149.8(4) 6_565 .
C19 Ti6 Ti3 85.4(3) 6_565 .
C81 Ti6 C32 143.7(6) . 6_565
Ti1 Ti6 C32 82.1(4) . 6_565
Ti6 Ti6 C32 98.8(2) 6_565 6_565
C20 Ti6 C32 62.4(2) 6_565 6_565
C31 Ti6 C32 75.1(2) 6_565 6_565
C19 Ti6 C32 35.7(2) 6_565 6_565
Ti3 Ti6 C32 90.9(3) . 6_565
C81 Ti6 C80 120.1(5) . .
Ti1 Ti6 C80 146.3(5) . .
Ti6 Ti6 C80 70.20(19) 6_565 .
C20 Ti6 C80 67.6(2) 6_565 .
C31 Ti6 C80 36.11(16) 6_565 .
C19 Ti6 C80 79.5(2) 6_565 .
Ti3 Ti6 C80 153.3(4) . .
C32 Ti6 C80 64.2(2) 6_565 .
C81 Ti6 C73 126.8(5) . .
Ti1 Ti6 C73 113.6(4) . .
Ti6 Ti6 C73 70.51(19) 6_565 .
C20 Ti6 C73 75.0(2) 6_565 .
C31 Ti6 C73 62.5(2) 6_565 .
C19 Ti6 C73 65.0(2) 6_565 .
Ti3 Ti6 C73 118.5(4) . .
C32 Ti6 C73 35.26(17) 6_565 .
C80 Ti6 C73 34.83(19) . .
C81 Ti6 C83 35.5(3) . .
Ti1 Ti6 C83 61.0(3) . .
Ti6 Ti6 C83 91.6(3) 6_565 .
C20 Ti6 C83 127.2(4) 6_565 .
C31 Ti6 C83 138.4(4) 6_565 .
C19 Ti6 C83 127.0(4) 6_565 .
Ti3 Ti6 C83 51.1(2) . .
C32 Ti6 C83 141.9(4) 6_565 .
C80 Ti6 C83 152.0(4) . .
C73 Ti6 C83 156.6(4) . .
C81 Ti6 C82 29.0(3) . .
Ti1 Ti6 C82 58.7(2) . .
Ti6 Ti6 C82 72.04(18) 6_565 .
C20 Ti6 C82 150.1(4) 6_565 .
C31 Ti6 C82 159.9(4) 6_565 .
C19 Ti6 C82 130.7(4) 6_565 .
Ti3 Ti6 C82 45.47(15) . .
C32 Ti6 C82 124.3(4) 6_565 .
C80 Ti6 C82 142.2(4) . .
C73 Ti6 C82 129.0(4) . .
C83 Ti6 C82 27.7(2) . .
C85 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C85 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C85 C84 112.59(17) . .
C86 C85 H85A 109.1 . .
C84 C85 H85A 109.1 . .
C86 C85 H85B 109.1 . .
C84 C85 H85B 109.1 . .
H85A C85 H85B 107.8 . .
C86 C86 C87 106.44(11) 6_565 .
C86 C86 C85 128.48(11) 6_565 .
C87 C86 C85 124.92(18) . .
C88 C87 N3 125.31(17) . .
C88 C87 C86 123.34(17) . .
N3 C87 C86 111.34(17) . .
C89 C88 C87 123.79(18) . .
C89 C88 H88 118.1 . .
C87 C88 H88 118.1 . .
N2 C89 C88 125.46(17) . .
N2 C89 C90 111.38(16) . .
C88 C89 C90 123.14(17) . .
C94 C90 C89 106.12(17) . .
C94 C90 C92 129.37(19) . .
C89 C90 C92 124.46(17) . .
C90 C92 C93 113.81(19) . .
C90 C92 H92A 108.8 . .
C93 C92 H92A 108.8 . .
C90 C92 H92B 108.8 . .
C93 C92 H92B 108.8 . .
H92A C92 H92B 107.7 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C90 C94 C97 106.47(17) . .
C90 C94 C95 129.15(18) . .
C97 C94 C95 124.37(17) . .
C94 C95 C96 113.12(19) . .
C94 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C94 C95 H95B 109.0 . .
C96 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N2 C97 C98 125.01(18) . .
N2 C97 C94 111.50(16) . .
C98 C97 C94 123.49(17) . .
C99 C98 C97 124.12(17) . .
C99 C98 H98 117.9 . .
C97 C98 H98 117.9 . .
C98 C99 N1 125.22(16) . .
C98 C99 C100 123.50(17) . .
N1 C99 C100 111.26(16) . .
C100 C100 C99 106.56(11) 6_565 .
C100 C100 C101 128.45(11) 6_565 .
C99 C100 C101 124.78(18) . .
C100 C101 C102 111.75(18) . .
C100 C101 H10A 109.3 . .
C102 C101 H10A 109.3 . .
C100 C101 H10B 109.3 . .
C102 C101 H10B 109.3 . .
H10A C101 H10B 107.9 . .
C101 C102 H10C 109.5 . .
C101 C102 H10D 109.5 . .
H10C C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10C C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C104 C103 C108 119.1(5) . .
C104 C103 H103 120.5 . .
C108 C103 H103 120.5 . .
C105 C104 C103 119.2(5) . .
C105 C104 H104 120.4 . .
C103 C104 H104 120.4 . .
C104 C105 C106 122.0(4) . .
C104 C105 H105 119.0 . .
C106 C105 H105 119.0 . .
C107 C106 C105 119.2(4) . .
C107 C106 H106 120.4 . .
C105 C106 H106 120.4 . .
C106 C107 C108 120.8(4) . .
C106 C107 H107 119.6 . .
C108 C107 H107 119.6 . .
C107 C108 C103 119.7(5) . .
C107 C108 H108 120.2 . .
C103 C108 H108 120.2 . .
C99 N1 C99 104.3(2) . 6_565
C99 N1 Ni1 127.79(10) . .
C99 N1 Ni1 127.79(10) 6_565 .
C97 N2 C89 104.53(15) . .
C97 N2 Ni1 127.92(12) . .
C89 N2 Ni1 127.53(12) . .
C87 N3 C87 104.4(2) . 6_565
C87 N3 Ni1 127.77(10) . .
C87 N3 Ni1 127.77(10) 6_565 .
N1 Ni1 N3 177.52(9) . .
N1 Ni1 N2 89.88(4) . 6_565
N3 Ni1 N2 90.07(4) . 6_565
N1 Ni1 N2 89.88(4) . .
N3 Ni1 N2 90.07(4) . .
N2 Ni1 N2 177.62(9) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A H1A 0.9500 .
C2A C3A 1.3900 .
C2A H2A 0.9500 .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1 C3 1.318(7) .
C1 C2 1.458(5) .
C1 C7 1.511(5) .
C2 C77 1.374(5) .
C2 C5 1.464(5) .
C3 C4 1.397(7) .
C3 C8 1.416(6) .
C3 Ti5 2.703(5) .
C4 C76 1.402(6) .
C4 C36 1.533(6) .
C4 Ti5 2.384(4) .
C5 C78 1.379(5) .
C5 C6 1.443(5) .
C6 C11 1.381(5) .
C6 C7 1.459(5) .
C7 C10 1.343(6) .
C8 C9 1.416(7) .
C8 C26 1.449(6) .
C9 C10 1.445(7) .
C9 C24 1.511(6) .
C10 C13 1.372(6) .
C11 C14 1.343(7) .
C11 C12 1.458(5) .
C11 Ti3 2.410(4) 6_565
C11 Ti4 2.474(7) 6_565
C12 C13 1.423(6) .
C12 C18 1.434(6) .
C12 Ti3 2.070(4) 6_565
C12 Ti1 2.532(4) 6_565
C12 Ti4 2.573(7) 6_565
C13 C23 1.541(7) .
C13 Ti3 2.352(5) 6_565
C13 Ti1 2.626(4) 6_565
C14 C79 1.410(7) .
C14 C15 1.420(7) .
C14 Ti4 2.212(7) 6_565
C14 Ti3 2.680(5) 6_565
C14 Ti4 2.718(7) .
C15 C16 1.364(6) .
C15 C15 1.510(12) 6_565
C15 Ti4 2.010(7) 6_565
C15 Ti4 2.404(7) .
C15 Ti3 2.611(4) 6_565
C16 C33 1.299(6) .
C16 C18 1.468(7) .
C16 Ti4 2.195(8) 6_565
C16 Ti3 2.415(5) 6_565
C16 Ti1 2.445(4) 6_565
C17 C18 1.459(7) .
C17 C19 1.461(6) .
C17 C23 1.490(7) .
C17 Ti1 2.060(4) 6_565
C17 Ti3 2.506(5) 6_565
C18 Ti3 2.170(5) 6_565
C18 Ti1 2.181(5) 6_565
C18 Ti4 2.558(8) 6_565
C19 C20 1.322(7) .
C19 C32 1.382(7) .
C19 Ti6 2.217(9) 6_565
C19 Ti1 2.262(4) 6_565
C20 C31 1.442(6) .
C20 C21 1.638(6) .
C20 Ti6 2.106(8) 6_565
C21 C22 1.355(6) .
C21 C29 1.505(5) .
C21 Ti6 2.682(9) 6_565
C22 C24 1.372(6) .
C22 C23 1.435(7) .
C23 Ti1 2.379(4) 6_565
C23 Ti3 2.644(5) 6_565
C24 C25 1.424(6) .
C25 C28 1.469(5) .
C25 C26 1.469(6) .
C26 C27 1.441(7) .
C26 Ti5 2.496(5) .
C27 C36 1.300(6) .
C27 C35 1.406(6) .
C27 Ti5 2.186(5) .
C27 Ti2 2.509(5) .
C28 C34 1.348(7) .
C28 C29 1.449(5) .
C29 C30 1.402(6) .
C30 C74 1.409(5) .
C30 C31 1.495(6) .
C30 Ti6 2.694(9) 6_565
C31 C80 1.406(5) .
C31 Ti6 2.185(7) 6_565
C32 C73 1.411(5) .
C32 C33 1.504(6) .
C32 Ti6 2.287(8) 6_565
C32 Ti1 2.548(3) 6_565
C33 C33 1.310(11) 6_565
C33 Ti1 2.589(4) 6_565
C33 Ti4 2.600(8) 6_565
C34 C35 1.405(7) .
C34 C75 1.461(6) .
C34 Ti2 2.337(5) .
C35 C35 1.530(11) 6_565
C35 Ti2 2.129(4) .
C35 Ti5 2.547(4) .
C36 C36 1.276(11) 6_565
C36 Ti5 2.116(5) .
C36 Ti5 2.396(5) 6_565
C73 C80 1.406(7) .
C73 C32 1.411(5) 6_565
C73 Ti6 2.366(7) 6_565
C73 Ti6 2.366(7) .
C74 C30 1.409(5) 6_565
C74 C75 1.442(8) .
C75 C34 1.461(6) 6_565
C75 Ti2 2.526(5) .
C76 C4 1.402(6) 6_565
C76 C77 1.417(8) .
C77 C2 1.374(5) 6_565
C78 C79 1.373(7) .
C78 C5 1.379(5) 6_565
C79 C14 1.410(7) 6_565
C79 Ti4 2.669(8) 6_565
C79 Ti4 2.669(8) .
C80 C31 1.406(5) 6_565
C80 Ti6 2.330(7) 6_565
C80 Ti6 2.330(7) .
C81 Ti6 1.443(8) 6_565
C81 Ti6 1.443(8) .
C81 C83 1.470(9) .
C81 C83 1.470(9) 6_565
C81 C82 1.474(8) .
C81 Ti2 1.979(6) .
C81 Ti1 2.014(4) .
C81 Ti1 2.015(4) 6_565
C81 Ti3 2.315(5) .
C81 Ti3 2.315(5) 6_565
C81 Ti5 2.393(6) 6_565
C81 Ti5 2.393(6) .
C82 C83 1.195(8) .
C82 C83 1.195(8) 6_565
C82 Ti4 1.737(8) .
C82 Ti4 1.737(8) 6_565
C82 Ti3 1.881(4) .
C82 Ti3 1.881(4) 6_565
C82 Ti5 2.130(6) 6_565
C82 Ti5 2.130(6) .
C82 Ti1 2.193(4) .
C82 Ti1 2.193(4) 6_565
C82 Ti2 2.463(6) .
C83 Ti5 1.421(9) 6_565
C83 C83 1.708(14) 6_565
C83 Ti2 1.838(7) .
C83 Ti5 1.927(8) .
C83 Ti3 2.004(8) .
C83 Ti1 2.109(8) .
C83 Ti6 2.384(10) .
C83 Ti4 2.423(10) .
Ti1 Ti3 0.878(2) .
Ti1 Ti6 1.483(8) .
Ti1 Ti4 1.548(6) .
Ti1 C17 2.060(4) 6_565
Ti1 C18 2.181(5) 6_565
Ti1 C19 2.262(4) 6_565
Ti1 C23 2.379(4) 6_565
Ti1 Ti4 2.413(6) 6_565
Ti1 C16 2.445(4) 6_565
Ti2 Ti5 1.238(3) 6_565
Ti2 Ti5 1.238(3) .
Ti2 C83 1.838(7) 6_565
Ti2 C35 2.129(4) 6_565
Ti2 C34 2.338(5) 6_565
Ti2 C27 2.509(5) 6_565
Ti3 Ti4 1.018(6) .
Ti3 C12 2.070(4) 6_565
Ti3 Ti4 2.087(6) 6_565
Ti3 C18 2.170(5) 6_565
Ti3 Ti6 2.250(8) .
Ti3 C13 2.352(5) 6_565
Ti3 C11 2.410(4) 6_565
Ti3 C16 2.416(5) 6_565
Ti4 Ti4 1.151(12) 6_565
Ti4 C15 2.010(7) 6_565
Ti4 Ti3 2.087(6) 6_565
Ti4 C16 2.195(8) 6_565
Ti4 C14 2.212(7) 6_565
Ti4 Ti1 2.413(6) 6_565
Ti5 Ti5 0.990(7) 6_565
Ti5 C83 1.422(9) 6_565
Ti5 C36 2.396(5) 6_565
Ti6 Ti6 1.579(16) 6_565
Ti6 C20 2.106(8) 6_565
Ti6 C31 2.185(7) 6_565
Ti6 C19 2.217(9) 6_565
Ti6 C32 2.287(8) 6_565
C84 C85 1.532(3) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C86 1.499(3) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C86 1.358(4) 6_565
C86 C87 1.443(3) .
C87 C88 1.374(3) .
C87 N3 1.376(2) .
C88 C89 1.374(3) .
C88 H88 0.9500 .
C89 N2 1.371(2) .
C89 C90 1.446(3) .
C90 C94 1.356(3) .
C90 C92 1.494(3) .
C92 C93 1.518(4) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C97 1.442(3) .
C94 C95 1.503(3) .
C95 C96 1.528(3) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 N2 1.368(2) .
C97 C98 1.377(3) .
C98 C99 1.366(3) .
C98 H98 0.9500 .
C99 N1 1.380(2) .
C99 C100 1.452(2) .
C100 C100 1.352(4) 6_565
C100 C101 1.490(3) .
C101 C102 1.537(3) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C103 C104 1.362(8) .
C103 C108 1.385(9) .
C103 H103 0.9500 .
C104 C105 1.319(6) .
C104 H104 0.9500 .
C105 C106 1.369(6) .
C105 H105 0.9500 .
C106 C107 1.320(6) .
C106 H106 0.9500 .
C107 C108 1.348(7) .
C107 H107 0.9500 .
C108 H108 0.9500 .
N1 C99 1.380(2) 6_565
N1 Ni1 1.953(2) .
N2 Ni1 1.9649(16) .
N3 C87 1.376(2) 6_565
N3 Ni1 1.954(2) .
Ni1 N2 1.9649(16) 6_565
