#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:42:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179343 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/40/4324077.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_4324077
loop_
_publ_author_name
'Dapeng Zhao'
'Bo Gao'
'Wei Gao'
'Xuyang Luo'
'Duihai Tang'
'Ying Mu'
'Ling Ye'
_publ_section_title
;
 New Titanium Complexes with Symmetric or Asymmetric
 cis-9,10-Dihydrophenanthrenediamide Ligands Formed through Sequential
 Intramolecular C-C Bond-Forming Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1021/ic1008768
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C40 H50 N2 O2 Ti'
_chemical_formula_weight         638.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1690(8)
_cell_length_b                   21.0622(10)
_cell_length_c                   20.0823(10)
_cell_measurement_temperature    185(2)
_cell_volume                     7191.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39987
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         14163
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+0.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                9392
_reflns_number_total             14163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008768_si_001_3.cif
_cod_data_source_block           2e
_cod_database_code               4324077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61715(13) 0.70170(10) 0.74606(11) 0.0288(5) Uani 1 1 d . . .
H1 H 0.6744 0.6955 0.7624 0.035 Uiso 1 1 calc R . .
C2 C 0.60931(13) 0.73021(11) 0.67527(12) 0.0315(5) Uani 1 1 d . . .
C3 C 0.62016(15) 0.79513(12) 0.66814(14) 0.0438(7) Uani 1 1 d . . .
H3 H 0.6300 0.8210 0.7071 0.053 Uiso 1 1 calc R . .
C4 C 0.61692(18) 0.82266(15) 0.60537(17) 0.0606(9) Uani 1 1 d . . .
H4 H 0.6244 0.8671 0.6011 0.073 Uiso 1 1 calc R . .
C5 C 0.60279(19) 0.78489(17) 0.54916(16) 0.0652(10) Uani 1 1 d . . .
H5 H 0.5995 0.8035 0.5058 0.078 Uiso 1 1 calc R . .
C6 C 0.59342(17) 0.72057(15) 0.55511(14) 0.0531(8) Uani 1 1 d . . .
H6 H 0.5839 0.6952 0.5157 0.064 Uiso 1 1 calc R . .
C7 C 0.59762(14) 0.69178(12) 0.61830(12) 0.0366(6) Uani 1 1 d . . .
C8 C 0.59485(14) 0.62168(12) 0.62596(13) 0.0390(6) Uani 1 1 d . . .
C9 C 0.60446(17) 0.58074(15) 0.57337(16) 0.0579(8) Uani 1 1 d . . .
H9 H 0.6095 0.5979 0.5304 0.070 Uiso 1 1 calc R . .
C10 C 0.6069(2) 0.51582(16) 0.58217(19) 0.0768(11) Uani 1 1 d . . .
H10 H 0.6131 0.4888 0.5454 0.092 Uiso 1 1 calc R . .
C11 C 0.6003(2) 0.49008(14) 0.64400(19) 0.0718(11) Uani 1 1 d . . .
H11 H 0.6026 0.4454 0.6503 0.086 Uiso 1 1 calc R . .
C12 C 0.59035(16) 0.52965(13) 0.69696(16) 0.0520(8) Uani 1 1 d . . .
H12 H 0.5854 0.5118 0.7396 0.062 Uiso 1 1 calc R . .
C13 C 0.58752(13) 0.59546(11) 0.68873(13) 0.0349(6) Uani 1 1 d . . .
C14 C 0.57611(12) 0.63686(11) 0.74758(12) 0.0286(5) Uani 1 1 d . . .
H14 H 0.5995 0.6144 0.7895 0.034 Uiso 1 1 calc R . .
C15 C 0.63379(14) 0.78159(12) 0.84222(12) 0.0346(6) Uani 1 1 d . . .
C16 C 0.61335(15) 0.84585(13) 0.85013(14) 0.0437(7) Uani 1 1 d . . .
C17 C 0.65968(19) 0.88287(15) 0.89740(15) 0.0576(9) Uani 1 1 d . . .
H17 H 0.6464 0.9262 0.9024 0.069 Uiso 1 1 calc R . .
C18 C 0.72466(19) 0.85810(18) 0.93733(15) 0.0629(9) Uani 1 1 d . . .
H18 H 0.7564 0.8842 0.9688 0.076 Uiso 1 1 calc R . .
C19 C 0.74236(17) 0.79547(16) 0.93073(13) 0.0538(8) Uani 1 1 d . . .
H19 H 0.7864 0.7783 0.9588 0.065 Uiso 1 1 calc R . .
C20 C 0.69848(15) 0.75580(13) 0.88453(12) 0.0415(6) Uani 1 1 d . . .
C21 C 0.72025(16) 0.68666(14) 0.88427(14) 0.0548(8) Uani 1 1 d . . .
H21A H 0.7518 0.6786 0.8481 0.082 Uiso 1 1 calc R . .
H21B H 0.6723 0.6609 0.8770 0.082 Uiso 1 1 calc R . .
H21C H 0.7508 0.6754 0.9276 0.082 Uiso 1 1 calc R . .
C22 C 0.54170(16) 0.87505(13) 0.80974(16) 0.0574(8) Uani 1 1 d . . .
H22A H 0.4943 0.8603 0.8272 0.086 Uiso 1 1 calc R . .
H22B H 0.5392 0.8625 0.7625 0.086 Uiso 1 1 calc R . .
H22C H 0.5450 0.9214 0.8133 0.086 Uiso 1 1 calc R . .
C23 C 0.44203(12) 0.59536(10) 0.75941(11) 0.0268(5) Uani 1 1 d . . .
C24 C 0.38520(13) 0.57837(11) 0.70472(12) 0.0312(5) Uani 1 1 d . . .
C25 C 0.33477(14) 0.52784(12) 0.71305(13) 0.0408(6) Uani 1 1 d . . .
H25 H 0.2955 0.5164 0.6769 0.049 Uiso 1 1 calc R . .
C26 C 0.34048(16) 0.49434(13) 0.77209(14) 0.0450(7) Uani 1 1 d . . .
H26 H 0.3062 0.4597 0.7764 0.054 Uiso 1 1 calc R . .
C27 C 0.39631(15) 0.51132(12) 0.82510(13) 0.0405(6) Uani 1 1 d . . .
H27 H 0.4002 0.4878 0.8658 0.049 Uiso 1 1 calc R . .
C28 C 0.44698(13) 0.56188(11) 0.82063(11) 0.0316(5) Uani 1 1 d . . .
C29 C 0.37692(14) 0.61365(12) 0.63857(12) 0.0378(6) Uani 1 1 d . . .
H29 H 0.4193 0.6465 0.6419 0.045 Uiso 1 1 calc R . .
C30 C 0.29833(16) 0.64786(15) 0.62548(16) 0.0612(9) Uani 1 1 d . . .
H30A H 0.2556 0.6167 0.6221 0.092 Uiso 1 1 calc R . .
H30B H 0.2952 0.6717 0.5833 0.092 Uiso 1 1 calc R . .
H30C H 0.2936 0.6772 0.6626 0.092 Uiso 1 1 calc R . .
C31 C 0.3878(2) 0.56975(14) 0.57984(14) 0.0602(8) Uani 1 1 d . . .
H31A H 0.4359 0.5446 0.5914 0.090 Uiso 1 1 calc R . .
H31B H 0.3921 0.5953 0.5397 0.090 Uiso 1 1 calc R . .
H31C H 0.3425 0.5412 0.5708 0.090 Uiso 1 1 calc R . .
C32 C 0.50433(15) 0.58063(13) 0.88250(12) 0.0429(7) Uani 1 1 d . . .
H32 H 0.5312 0.6208 0.8719 0.051 Uiso 1 1 calc R . .
C33 C 0.56730(18) 0.52985(16) 0.90034(17) 0.0699(10) Uani 1 1 d . . .
H33A H 0.5423 0.4900 0.9109 0.105 Uiso 1 1 calc R . .
H33B H 0.6039 0.5437 0.9395 0.105 Uiso 1 1 calc R . .
H33C H 0.5961 0.5233 0.8621 0.105 Uiso 1 1 calc R . .
C34 C 0.46104(19) 0.59328(16) 0.94259(13) 0.0639(9) Uani 1 1 d . . .
H34A H 0.4210 0.6261 0.9307 0.096 Uiso 1 1 calc R . .
H34B H 0.4986 0.6077 0.9808 0.096 Uiso 1 1 calc R . .
H34C H 0.4357 0.5541 0.9548 0.096 Uiso 1 1 calc R . .
C35 C -0.12049(13) 0.43017(11) 0.23656(11) 0.0289(5) Uani 1 1 d . . .
H35 H -0.1777 0.4224 0.2213 0.035 Uiso 1 1 calc R . .
C36 C -0.11210(13) 0.45956(12) 0.30676(12) 0.0336(6) Uani 1 1 d . . .
C37 C -0.12367(15) 0.52427(13) 0.31430(14) 0.0433(7) Uani 1 1 d . . .
H37 H -0.1346 0.5502 0.2754 0.052 Uiso 1 1 calc R . .
C38 C -0.11962(18) 0.55164(14) 0.37723(16) 0.0552(8) Uani 1 1 d . . .
H38 H -0.1287 0.5959 0.3815 0.066 Uiso 1 1 calc R . .
C39 C -0.10218(19) 0.51399(16) 0.43408(15) 0.0618(9) Uani 1 1 d . . .
H39 H -0.0973 0.5327 0.4775 0.074 Uiso 1 1 calc R . .
C40 C -0.09202(17) 0.44980(15) 0.42764(14) 0.0518(7) Uani 1 1 d . . .
H40 H -0.0799 0.4245 0.4669 0.062 Uiso 1 1 calc R . .
C41 C -0.09915(14) 0.42081(13) 0.36408(12) 0.0384(6) Uani 1 1 d . . .
C42 C -0.09790(13) 0.35086(12) 0.35619(12) 0.0360(6) Uani 1 1 d . . .
C43 C -0.11110(15) 0.30941(14) 0.40829(13) 0.0456(7) Uani 1 1 d . . .
H43 H -0.1178 0.3264 0.4509 0.055 Uiso 1 1 calc R . .
C44 C -0.11452(16) 0.24447(14) 0.39890(15) 0.0512(8) Uani 1 1 d . . .
H44 H -0.1242 0.2174 0.4347 0.061 Uiso 1 1 calc R . .
C45 C -0.10393(15) 0.21889(13) 0.33768(14) 0.0472(7) Uani 1 1 d . . .
H45 H -0.1057 0.1742 0.3311 0.057 Uiso 1 1 calc R . .
C46 C -0.09062(14) 0.25891(12) 0.28586(13) 0.0398(6) Uani 1 1 d . . .
H46 H -0.0828 0.2413 0.2438 0.048 Uiso 1 1 calc R . .
C47 C -0.08851(13) 0.32440(11) 0.29419(12) 0.0321(6) Uani 1 1 d . . .
C48 C -0.07676(12) 0.36622(11) 0.23547(11) 0.0289(5) Uani 1 1 d . . .
H48 H -0.0989 0.3434 0.1934 0.035 Uiso 1 1 calc R . .
C49 C -0.14364(13) 0.50771(11) 0.13932(12) 0.0327(5) Uani 1 1 d . . .
C50 C -0.12795(15) 0.57260(12) 0.12936(13) 0.0399(6) Uani 1 1 d . . .
C51 C -0.17930(17) 0.60722(14) 0.08263(15) 0.0517(8) Uani 1 1 d . . .
H51 H -0.1696 0.6511 0.0763 0.062 Uiso 1 1 calc R . .
C52 C -0.24321(17) 0.57925(15) 0.04580(15) 0.0534(8) Uani 1 1 d . . .
H52 H -0.2781 0.6037 0.0150 0.064 Uiso 1 1 calc R . .
C53 C -0.25672(15) 0.51565(14) 0.05353(13) 0.0459(7) Uani 1 1 d . . .
H53 H -0.3006 0.4964 0.0272 0.055 Uiso 1 1 calc R . .
C54 C -0.20748(14) 0.47864(12) 0.09920(12) 0.0376(6) Uani 1 1 d . . .
C55 C -0.22318(16) 0.40875(13) 0.09949(14) 0.0492(7) Uani 1 1 d . . .
H55A H -0.2523 0.3984 0.1367 0.074 Uiso 1 1 calc R . .
H55B H -0.1731 0.3857 0.1051 0.074 Uiso 1 1 calc R . .
H55C H -0.2544 0.3965 0.0568 0.074 Uiso 1 1 calc R . .
C56 C -0.05671(16) 0.60512(12) 0.16638(15) 0.0514(7) Uani 1 1 d . . .
H56A H -0.0095 0.5903 0.1488 0.077 Uiso 1 1 calc R . .
H56B H -0.0524 0.5951 0.2144 0.077 Uiso 1 1 calc R . .
H56C H -0.0619 0.6511 0.1601 0.077 Uiso 1 1 calc R . .
C57 C 0.05798(13) 0.32668(11) 0.22867(12) 0.0303(5) Uani 1 1 d . . .
C58 C 0.11275(13) 0.31119(12) 0.28624(12) 0.0362(6) Uani 1 1 d . . .
C59 C 0.16176(15) 0.25892(13) 0.28276(15) 0.0471(7) Uani 1 1 d . . .
H59 H 0.1989 0.2484 0.3207 0.056 Uiso 1 1 calc R . .
C60 C 0.15768(17) 0.22242(14) 0.22595(16) 0.0545(8) Uani 1 1 d . . .
H60 H 0.1913 0.1867 0.2250 0.065 Uiso 1 1 calc R . .
C61 C 0.10469(17) 0.23768(13) 0.17019(15) 0.0493(7) Uani 1 1 d . . .
H61 H 0.1020 0.2120 0.1311 0.059 Uiso 1 1 calc R . .
C62 C 0.05517(14) 0.28973(12) 0.16998(13) 0.0366(6) Uani 1 1 d . . .
C63 C 0.00011(15) 0.30570(13) 0.10570(13) 0.0423(6) Uani 1 1 d . . .
H63 H -0.0276 0.3462 0.1135 0.051 Uiso 1 1 calc R . .
C64 C 0.04608(17) 0.31607(14) 0.04627(14) 0.0520(7) Uani 1 1 d . . .
H64A H 0.0866 0.3485 0.0582 0.078 Uiso 1 1 calc R . .
H64B H 0.0099 0.3302 0.0069 0.078 Uiso 1 1 calc R . .
H64C H 0.0710 0.2762 0.0357 0.078 Uiso 1 1 calc R . .
C65 C -0.06240(18) 0.25412(15) 0.08854(15) 0.0634(9) Uani 1 1 d . . .
H65A H -0.0371 0.2149 0.0763 0.095 Uiso 1 1 calc R . .
H65B H -0.1007 0.2682 0.0506 0.095 Uiso 1 1 calc R . .
H65C H -0.0893 0.2463 0.1277 0.095 Uiso 1 1 calc R . .
C66 C 0.11912(14) 0.34991(13) 0.34970(13) 0.0437(7) Uani 1 1 d . . .
H66 H 0.0777 0.3836 0.3433 0.052 Uiso 1 1 calc R . .
C67 C 0.10507(18) 0.30942(15) 0.41009(14) 0.0591(8) Uani 1 1 d . . .
H67A H 0.0548 0.2870 0.3998 0.089 Uiso 1 1 calc R . .
H67B H 0.1036 0.3368 0.4493 0.089 Uiso 1 1 calc R . .
H67C H 0.1478 0.2785 0.4199 0.089 Uiso 1 1 calc R . .
C68 C 0.19925(17) 0.38268(16) 0.36306(18) 0.0721(10) Uani 1 1 d . . .
H68A H 0.2408 0.3505 0.3702 0.108 Uiso 1 1 calc R . .
H68B H 0.2014 0.4094 0.4032 0.108 Uiso 1 1 calc R . .
H68C H 0.2069 0.4091 0.3243 0.108 Uiso 1 1 calc R . .
C70A C 0.3563(3) 0.7470(3) 0.8816(3) 0.0509(16) Uani 0.683(10) 1 d PU A 1
H70A H 0.3547 0.7099 0.9124 0.061 Uiso 0.683(10) 1 calc PR A 1
C69A C 0.2831(4) 0.7448(4) 0.8267(4) 0.0642(18) Uani 0.683(10) 1 d PU A 1
H69A H 0.2824 0.7045 0.8022 0.096 Uiso 0.683(10) 1 calc PR A 1
H69B H 0.2854 0.7802 0.7952 0.096 Uiso 0.683(10) 1 calc PR A 1
H69C H 0.2353 0.7484 0.8479 0.096 Uiso 0.683(10) 1 calc PR A 1
C71A C 0.3587(5) 0.8060(5) 0.9210(5) 0.087(3) Uani 0.683(10) 1 d PU A 1
H71A H 0.4049 0.8055 0.9557 0.131 Uiso 0.683(10) 1 calc PR A 1
H71B H 0.3109 0.8094 0.9423 0.131 Uiso 0.683(10) 1 calc PR A 1
H71C H 0.3621 0.8425 0.8912 0.131 Uiso 0.683(10) 1 calc PR A 1
C70B C 0.3573(5) 0.7870(6) 0.8608(5) 0.045(3) Uani 0.317(10) 1 d PU A 2
H70B H 0.3494 0.8226 0.8276 0.054 Uiso 0.317(10) 1 calc PR A 2
C69B C 0.2872(12) 0.7481(11) 0.8608(10) 0.098(7) Uani 0.317(10) 1 d PU A 2
H69D H 0.2660 0.7369 0.8145 0.147 Uiso 0.317(10) 1 calc PR A 2
H69E H 0.2477 0.7720 0.8813 0.147 Uiso 0.317(10) 1 calc PR A 2
H69F H 0.3009 0.7093 0.8868 0.147 Uiso 0.317(10) 1 calc PR A 2
C71B C 0.3942(11) 0.8098(11) 0.9340(9) 0.081(5) Uani 0.317(10) 1 d PU A 2
H71D H 0.3589 0.8407 0.9509 0.121 Uiso 0.317(10) 1 calc PR A 2
H71E H 0.4454 0.8297 0.9319 0.121 Uiso 0.317(10) 1 calc PR A 2
H71F H 0.4010 0.7732 0.9644 0.121 Uiso 0.317(10) 1 calc PR A 2
C72A C 0.365(2) 0.8092(15) 0.6587(12) 0.055(7) Uani 0.153(15) 1 d PU A 1
H72A H 0.3167 0.7826 0.6490 0.066 Uiso 0.153(15) 1 calc PR A 1
C73A C 0.344(3) 0.875(2) 0.670(3) 0.059(9) Uani 0.153(15) 1 d PU A 1
H73A H 0.3198 0.8780 0.7117 0.088 Uiso 0.153(15) 1 calc PR A 1
H73B H 0.3062 0.8903 0.6323 0.088 Uiso 0.153(15) 1 calc PR A 1
H73C H 0.3911 0.9019 0.6747 0.088 Uiso 0.153(15) 1 calc PR A 1
C74A C 0.406(4) 0.809(3) 0.604(3) 0.060(9) Uani 0.153(15) 1 d PU A 1
H74A H 0.4117 0.7653 0.5890 0.090 Uiso 0.153(15) 1 calc PR A 1
H74B H 0.4579 0.8279 0.6169 0.090 Uiso 0.153(15) 1 calc PR A 1
H74C H 0.3766 0.8338 0.5674 0.090 Uiso 0.153(15) 1 calc PR A 1
C72B C 0.4050(4) 0.8287(3) 0.6586(2) 0.0499(14) Uani 0.847(15) 1 d PU A 2
H72B H 0.4520 0.8570 0.6618 0.060 Uiso 0.847(15) 1 calc PR A 2
C73B C 0.3370(6) 0.8659(5) 0.6787(6) 0.100(3) Uani 0.847(15) 1 d PU A 2
H73D H 0.3516 0.8831 0.7241 0.150 Uiso 0.847(15) 1 calc PR A 2
H73E H 0.2913 0.8379 0.6782 0.150 Uiso 0.847(15) 1 calc PR A 2
H73F H 0.3239 0.9009 0.6469 0.150 Uiso 0.847(15) 1 calc PR A 2
C74B C 0.3890(8) 0.8014(6) 0.5873(5) 0.081(3) Uani 0.847(15) 1 d PU A 2
H74D H 0.4354 0.7782 0.5773 0.122 Uiso 0.847(15) 1 calc PR A 2
H74E H 0.3774 0.8361 0.5549 0.122 Uiso 0.847(15) 1 calc PR A 2
H74F H 0.3439 0.7725 0.5840 0.122 Uiso 0.847(15) 1 calc PR A 2
N1 N 0.58435(11) 0.74454(9) 0.79415(10) 0.0304(4) Uani 1 1 d . . .
N2 N 0.49151(10) 0.64901(8) 0.75260(9) 0.0265(4) Uani 1 1 d . . .
N3 N -0.09063(10) 0.47340(9) 0.18702(9) 0.0307(4) Uani 1 1 d . . .
N4 N 0.00742(10) 0.38034(9) 0.23109(9) 0.0290(4) Uani 1 1 d . . .
O1 O 0.42337(10) 0.74150(9) 0.84774(9) 0.0481(5) Uani 1 1 d . . .
O2 O 0.42105(10) 0.77858(8) 0.70650(9) 0.0469(5) Uani 1 1 d . . .
O3 O 0.06291(10) 0.47130(8) 0.12524(9) 0.0460(5) Uani 1 1 d . . .
O4 O 0.07699(10) 0.51194(9) 0.26603(10) 0.0511(5) Uani 1 1 d D . .
Ti1 Ti 0.47244(2) 0.73459(2) 0.77556(2) 0.02996(12) Uani 1 1 d . A .
Ti2 Ti 0.02205(2) 0.46521(2) 0.20154(2) 0.03159(13) Uani 1 1 d . B .
C78A C 0.1260(10) 0.5542(4) 0.0695(9) 0.086(4) Uani 0.51(2) 1 d PU B 1
H78A H 0.0763 0.5615 0.0400 0.129 Uiso 0.51(2) 1 calc PR B 1
H78B H 0.1701 0.5620 0.0445 0.129 Uiso 0.51(2) 1 calc PR B 1
H78C H 0.1296 0.5831 0.1080 0.129 Uiso 0.51(2) 1 calc PR B 1
C79A C 0.1289(10) 0.4895(9) 0.0930(9) 0.059(4) Uani 0.51(2) 1 d PU B 1
H79A H 0.1268 0.4622 0.0520 0.071 Uiso 0.51(2) 1 calc PR B 1
C80A C 0.2043(7) 0.4723(7) 0.1376(9) 0.079(3) Uani 0.51(2) 1 d PU B 1
H80A H 0.2026 0.4275 0.1507 0.118 Uiso 0.51(2) 1 calc PR B 1
H80B H 0.2102 0.4990 0.1779 0.118 Uiso 0.51(2) 1 calc PR B 1
H80C H 0.2491 0.4792 0.1130 0.118 Uiso 0.51(2) 1 calc PR B 1
C78B C 0.0845(10) 0.5453(6) 0.0401(7) 0.085(4) Uani 0.49(2) 1 d PU B 2
H78D H 0.0326 0.5375 0.0141 0.128 Uiso 0.49(2) 1 calc PR B 2
H78E H 0.1217 0.5573 0.0094 0.128 Uiso 0.49(2) 1 calc PR B 2
H78F H 0.0805 0.5798 0.0722 0.128 Uiso 0.49(2) 1 calc PR B 2
C79B C 0.1126(9) 0.4868(8) 0.0771(8) 0.043(3) Uani 0.49(2) 1 d PU B 2
H79B H 0.1133 0.4508 0.0446 0.051 Uiso 0.49(2) 1 calc PR B 2
C80B C 0.1935(9) 0.4953(9) 0.1163(7) 0.083(4) Uani 0.49(2) 1 d PU B 2
H80D H 0.2111 0.4551 0.1379 0.125 Uiso 0.49(2) 1 calc PR B 2
H80E H 0.1916 0.5280 0.1507 0.125 Uiso 0.49(2) 1 calc PR B 2
H80F H 0.2303 0.5083 0.0857 0.125 Uiso 0.49(2) 1 calc PR B 2
C75A C 0.1762(5) 0.5882(4) 0.2987(3) 0.089(2) Uani 0.791(14) 1 d PU B 1
H75A H 0.1739 0.5998 0.2512 0.133 Uiso 0.791(14) 1 calc PR B 1
H75B H 0.2164 0.5554 0.3100 0.133 Uiso 0.791(14) 1 calc PR B 1
H75C H 0.1896 0.6257 0.3268 0.133 Uiso 0.791(14) 1 calc PR B 1
C76A C 0.0995(4) 0.5636(3) 0.3108(3) 0.0631(16) Uani 0.791(14) 1 d PDU B 1
H76A H 0.0599 0.5983 0.3003 0.076 Uiso 0.791(14) 1 calc PR B 1
C77A C 0.1009(6) 0.5469(6) 0.3785(5) 0.127(4) Uani 0.791(14) 1 d PU B 1
H77A H 0.0489 0.5316 0.3857 0.190 Uiso 0.791(14) 1 calc PR B 1
H77B H 0.1149 0.5842 0.4069 0.190 Uiso 0.791(14) 1 calc PR B 1
H77C H 0.1399 0.5134 0.3903 0.190 Uiso 0.791(14) 1 calc PR B 1
C75B C 0.2006(13) 0.5549(14) 0.3076(13) 0.076(6) Uani 0.209(14) 1 d PU B 2
H75D H 0.2316 0.5724 0.3482 0.113 Uiso 0.209(14) 1 calc PR B 2
H75E H 0.1936 0.5875 0.2725 0.113 Uiso 0.209(14) 1 calc PR B 2
H75F H 0.2281 0.5183 0.2919 0.113 Uiso 0.209(14) 1 calc PR B 2
C76B C 0.1320(12) 0.5371(10) 0.3216(7) 0.046(5) Uani 0.209(14) 1 d PDU B 2
H76B H 0.1108 0.5809 0.3119 0.055 Uiso 0.209(14) 1 calc PR B 2
C77B C 0.0917(14) 0.5338(12) 0.3848(10) 0.041(4) Uani 0.209(14) 1 d PU B 2
H77D H 0.1259 0.5530 0.4226 0.061 Uiso 0.209(14) 1 calc PR B 2
H77E H 0.0816 0.4894 0.3951 0.061 Uiso 0.209(14) 1 calc PR B 2
H77F H 0.0418 0.5570 0.3771 0.061 Uiso 0.209(14) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.85(18) . . ?
N1 C1 C14 108.02(17) . . ?
C2 C1 C14 112.65(19) . . ?
N1 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C14 C1 H1 108.1 . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 119.0(2) . . ?
C7 C2 C1 121.2(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 118.4(2) . . ?
C2 C7 C8 119.7(2) . . ?
C6 C7 C8 121.8(2) . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 121.9(3) . . ?
C13 C8 C7 119.6(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.5(2) . . ?
C12 C13 C14 119.3(2) . . ?
C8 C13 C14 121.2(2) . . ?
N2 C14 C13 112.80(18) . . ?
N2 C14 C1 107.58(17) . . ?
C13 C14 C1 112.88(19) . . ?
N2 C14 H14 107.8 . . ?
C13 C14 H14 107.8 . . ?
C1 C14 H14 107.8 . . ?
C20 C15 C16 119.2(2) . . ?
C20 C15 N1 122.8(2) . . ?
C16 C15 N1 117.8(2) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C22 119.0(3) . . ?
C15 C16 C22 121.8(2) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 122.6(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 118.6(3) . . ?
C19 C20 C21 118.2(3) . . ?
C15 C20 C21 123.1(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 120.2(2) . . ?
C28 C23 N2 120.9(2) . . ?
C24 C23 N2 118.8(2) . . ?
C25 C24 C23 118.2(2) . . ?
C25 C24 C29 119.7(2) . . ?
C23 C24 C29 122.0(2) . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 121.7(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 118.6(2) . . ?
C27 C28 C32 119.1(2) . . ?
C23 C28 C32 122.3(2) . . ?
C24 C29 C30 110.9(2) . . ?
C24 C29 C31 111.9(2) . . ?
C30 C29 C31 110.7(2) . . ?
C24 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 111.0(2) . . ?
C28 C32 C33 111.4(2) . . ?
C34 C32 C33 110.1(2) . . ?
C28 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 111.79(19) . . ?
N3 C35 C48 108.07(17) . . ?
C36 C35 C48 112.53(18) . . ?
N3 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C48 C35 H35 108.1 . . ?
C37 C36 C41 119.3(2) . . ?
C37 C36 C35 120.1(2) . . ?
C41 C36 C35 120.3(2) . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 118.4(3) . . ?
C36 C41 C42 119.6(2) . . ?
C40 C41 C42 121.9(2) . . ?
C47 C42 C43 117.9(2) . . ?
C47 C42 C41 119.9(2) . . ?
C43 C42 C41 122.1(2) . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.3(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 121.3(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 120.0(2) . . ?
C46 C47 C48 119.3(2) . . ?
C42 C47 C48 120.6(2) . . ?
N4 C48 C47 113.54(17) . . ?
N4 C48 C35 107.71(18) . . ?
C47 C48 C35 112.36(18) . . ?
N4 C48 H48 107.7 . . ?
C47 C48 H48 107.7 . . ?
C35 C48 H48 107.7 . . ?
C54 C49 C50 119.3(2) . . ?
C54 C49 N3 122.6(2) . . ?
C50 C49 N3 118.0(2) . . ?
C51 C50 C49 119.0(3) . . ?
C51 C50 C56 119.1(2) . . ?
C49 C50 C56 121.9(2) . . ?
C52 C51 C50 121.4(3) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 121.6(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C49 119.0(2) . . ?
C53 C54 C55 117.3(2) . . ?
C49 C54 C55 123.5(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 119.7(2) . . ?
C62 C57 N4 121.0(2) . . ?
C58 C57 N4 119.3(2) . . ?
C59 C58 C57 118.4(2) . . ?
C59 C58 C66 119.9(2) . . ?
C57 C58 C66 121.7(2) . . ?
C60 C59 C58 121.6(3) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 119.8(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 121.4(3) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C57 119.0(2) . . ?
C61 C62 C63 118.9(2) . . ?
C57 C62 C63 122.1(2) . . ?
C62 C63 C65 111.4(2) . . ?
C62 C63 C64 111.3(2) . . ?
C65 C63 C64 110.2(2) . . ?
C62 C63 H63 107.9 . . ?
C65 C63 H63 107.9 . . ?
C64 C63 H63 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C66 C67 111.6(2) . . ?
C58 C66 C68 110.5(2) . . ?
C67 C66 C68 110.5(2) . . ?
C58 C66 H66 108.0 . . ?
C67 C66 H66 108.0 . . ?
C68 C66 H66 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 C70A C71A 111.2(5) . . ?
O1 C70A C69A 106.7(4) . . ?
C71A C70A C69A 111.5(6) . . ?
O1 C70A H70A 109.1 . . ?
C71A C70A H70A 109.1 . . ?
C69A C70A H70A 109.1 . . ?
C70A C69A H69A 109.5 . . ?
C70A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C70A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C70A C71A H71A 109.5 . . ?
C70A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C70A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69B C70B O1 106.2(11) . . ?
C69B C70B C71B 113.1(13) . . ?
O1 C70B C71B 97.9(10) . . ?
C69B C70B H70B 112.8 . . ?
O1 C70B H70B 112.8 . . ?
C71B C70B H70B 112.8 . . ?
C70B C69B H69D 109.5 . . ?
C70B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C70B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C70B C71B H71D 109.5 . . ?
C70B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C70B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C74A C72A O2 100(3) . . ?
C74A C72A C73A 107(4) . . ?
O2 C72A C73A 119(3) . . ?
C74A C72A H72A 110.1 . . ?
O2 C72A H72A 110.1 . . ?
C73A C72A H72A 110.1 . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
O2 C72B C73B 106.7(6) . . ?
O2 C72B C74B 110.2(6) . . ?
C73B C72B C74B 113.6(8) . . ?
O2 C72B H72B 108.7 . . ?
C73B C72B H72B 108.7 . . ?
C74B C72B H72B 108.7 . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C15 N1 C1 121.85(18) . . ?
C15 N1 Ti1 132.65(16) . . ?
C1 N1 Ti1 105.49(13) . . ?
C23 N2 C14 117.87(17) . . ?
C23 N2 Ti1 126.93(14) . . ?
C14 N2 Ti1 112.42(13) . . ?
C49 N3 C35 120.80(18) . . ?
C49 N3 Ti2 133.07(15) . . ?
C35 N3 Ti2 106.03(13) . . ?
C57 N4 C48 116.27(18) . . ?
C57 N4 Ti2 128.47(14) . . ?
C48 N4 Ti2 112.06(13) . . ?
C70A O1 C70B 36.8(4) . . ?
C70A O1 Ti1 154.5(3) . . ?
C70B O1 Ti1 129.4(5) . . ?
C72A O2 C72B 32.6(15) . . ?
C72A O2 Ti1 166.9(17) . . ?
C72B O2 Ti1 158.4(3) . . ?
C79B O3 C79A 16.1(10) . . ?
C79B O3 Ti2 162.7(6) . . ?
C79A O3 Ti2 147.3(7) . . ?
C76A O4 C76B 32.0(8) . . ?
C76A O4 Ti2 160.7(3) . . ?
C76B O4 Ti2 167.2(10) . . ?
O1 Ti1 O2 110.46(9) . . ?
O1 Ti1 N2 113.08(8) . . ?
O2 Ti1 N2 112.65(8) . . ?
O1 Ti1 N1 114.06(8) . . ?
O2 Ti1 N1 117.74(9) . . ?
N2 Ti1 N1 87.08(8) . . ?
O3 Ti2 O4 110.68(9) . . ?
O3 Ti2 N4 114.85(8) . . ?
O4 Ti2 N4 111.65(8) . . ?
O3 Ti2 N3 111.87(8) . . ?
O4 Ti2 N3 118.58(9) . . ?
N4 Ti2 N3 87.59(8) . . ?
C79A C78A H78A 109.5 . . ?
C79A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C79A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
O3 C79A C78A 114.0(13) . . ?
O3 C79A C80A 109.5(12) . . ?
C78A C79A C80A 114.0(12) . . ?
O3 C79A H79A 106.2 . . ?
C78A C79A H79A 106.2 . . ?
C80A C79A H79A 106.2 . . ?
C79A C80A H80A 109.5 . . ?
C79A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C79A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79B C78B H78D 109.5 . . ?
C79B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C79B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O3 C79B C78B 110.4(11) . . ?
O3 C79B C80B 105.6(11) . . ?
C78B C79B C80B 111.9(13) . . ?
O3 C79B H79B 109.6 . . ?
C78B C79B H79B 109.6 . . ?
C80B C79B H79B 109.6 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C76A C75A H75A 109.5 . . ?
C76A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C76A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C77A C76A O4 112.7(6) . . ?
C77A C76A C75A 110.8(6) . . ?
O4 C76A C75A 109.6(4) . . ?
C77A C76A H76A 107.9 . . ?
O4 C76A H76A 107.9 . . ?
C75A C76A H76A 107.9 . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C76B C75B H75D 109.5 . . ?
C76B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C76B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C75B C76B O4 116.7(16) . . ?
C75B C76B C77B 135.9(17) . . ?
O4 C76B C77B 107.4(14) . . ?
C75B C76B H76B 90.5 . . ?
O4 C76B H76B 90.5 . . ?
C77B C76B H76B 90.5 . . ?
C76B C77B H77D 109.5 . . ?
C76B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C76B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.489(3) . ?
C1 C2 1.532(3) . ?
C1 C14 1.539(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.390(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.486(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.398(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.503(3) . ?
C14 N2 1.492(3) . ?
C14 H14 1.0000 . ?
C15 C20 1.410(3) . ?
C15 C16 1.413(3) . ?
C15 N1 1.426(3) . ?
C16 C17 1.390(4) . ?
C16 C22 1.507(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.503(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.409(3) . ?
C23 C24 1.410(3) . ?
C23 N2 1.432(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.511(3) . ?
C25 C26 1.371(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C32 1.526(3) . ?
C29 C30 1.520(4) . ?
C29 C31 1.531(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.526(4) . ?
C32 C33 1.528(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N3 1.491(3) . ?
C35 C36 1.528(3) . ?
C35 C48 1.544(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.389(3) . ?
C36 C41 1.403(3) . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.482(4) . ?
C42 C47 1.394(3) . ?
C42 C43 1.405(3) . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.508(3) . ?
C48 N4 1.490(3) . ?
C48 H48 1.0000 . ?
C49 C54 1.407(3) . ?
C49 C50 1.413(3) . ?
C49 N3 1.423(3) . ?
C50 C51 1.400(4) . ?
C50 C56 1.505(4) . ?
C51 C52 1.368(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.497(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.408(3) . ?
C57 C58 1.423(3) . ?
C57 N4 1.430(3) . ?
C58 C59 1.393(3) . ?
C58 C66 1.504(4) . ?
C59 C60 1.370(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.527(3) . ?
C63 C65 1.532(4) . ?
C63 C64 1.535(3) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.529(4) . ?
C66 C68 1.529(4) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70A O1 1.420(5) . ?
C70A C71A 1.471(10) . ?
C70A C69A 1.553(9) . ?
C70A H70A 1.0000 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C70B C69B 1.45(2) . ?
C70B O1 1.536(10) . ?
C70B C71B 1.59(2) . ?
C70B H70B 1.0000 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72A C74A 1.38(7) . ?
C72A O2 1.42(2) . ?
C72A C73A 1.47(6) . ?
C72A H72A 1.0000 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C72B O2 1.428(5) . ?
C72B C73B 1.507(12) . ?
C72B C74B 1.532(12) . ?
C72B H72B 1.0000 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
N1 Ti1 1.9170(18) . ?
N2 Ti1 1.9004(18) . ?
N3 Ti2 1.9235(18) . ?
N4 Ti2 1.9110(19) . ?
O1 Ti1 1.7811(18) . ?
O2 Ti1 1.7943(17) . ?
O3 C79B 1.414(19) . ?
O3 C79A 1.433(19) . ?
O3 Ti2 1.7767(17) . ?
O4 C76A 1.430(5) . ?
O4 C76B 1.457(13) . ?
O4 Ti2 1.7874(17) . ?
C78A C79A 1.44(2) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A C80A 1.512(16) . ?
C79A H79A 1.0000 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C78B C79B 1.485(19) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B C80B 1.509(16) . ?
C79B H79B 1.0000 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C75A C76A 1.467(7) . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A C77A 1.401(10) . ?
C76A H76A 1.0000 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C75B C76B 1.30(3) . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B C77B 1.53(3) . ?
C76B H76B 1.0000 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
