#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/57/1505786.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_1505786
loop_
_publ_author_name
'Chmura, Amanda J.'
'Davidson, Matthew G.'
'Jones, Matthew D.'
'Lunn, Matthew D.'
'Mahon, Mary F.'
'Johnson, Anthony F.'
'Khunkamchoo, Prasert'
'Roberts, Sian L.'
'Wong, Stephen S. F.'
_publ_section_title
;
 Group 4 Complexes with Aminebisphenolate Ligands and Their Application
 for the Ring Opening Polymerization of Cyclic Esters
;
_journal_issue                   21
_journal_name_full               Macromolecules
_journal_page_first              7250
_journal_paper_doi               10.1021/ma061028j
_journal_volume                  39
_journal_year                    2006
_chemical_formula_moiety         '2(C42 H64 N2 O4 Ti), 0.5(C6 H14)'
_chemical_formula_sum            'C87 H135 N4 O8 Ti2'
_chemical_formula_weight         1460.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.4090(10)
_cell_angle_beta                 101.8250(10)
_cell_angle_gamma                105.2970(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3300(3)
_cell_length_b                   18.8090(4)
_cell_length_c                   18.9470(4)
_cell_measurement_reflns_used    203261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.513
_cell_volume                     4299.09(17)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius kappa CCD'
_diffrn_measurement_method       CCD
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68617
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         19543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+5.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                14286
_reflns_number_total             19543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma061028jsi20060508_081624.cif
_cod_data_source_block           Ti(2b)(OiPr)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        4299.08(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.10204(5) 0.15320(3) 0.31147(3) 0.02212(14) Uani 1 1 d . . .
Ti2 Ti 0.50615(4) 0.25216(3) -0.00855(3) 0.01968(14) Uani 1 1 d . . .
O5 O 0.43551(17) 0.27144(12) -0.09708(12) 0.0235(5) Uani 1 1 d . . .
O7 O 0.62807(18) 0.24848(13) -0.03467(12) 0.0281(5) Uani 1 1 d . . .
O8 O 0.41900(18) 0.15284(12) -0.03601(12) 0.0282(5) Uani 1 1 d . . .
O4 O 0.02834(18) 0.05211(13) 0.26907(13) 0.0314(6) Uani 1 1 d . . .
O2 O 0.18186(18) 0.14277(12) 0.40333(12) 0.0258(5) Uani 1 1 d . . .
O6 O 0.55928(17) 0.25401(12) 0.09480(11) 0.0227(5) Uani 1 1 d . . .
N3 N 0.3806(2) 0.30141(14) 0.03412(14) 0.0199(6) Uani 1 1 d . . .
O1 O 0.06572(18) 0.18578(12) 0.22437(12) 0.0248(5) Uani 1 1 d . . .
O3 O 0.0105(2) 0.18985(15) 0.35626(14) 0.0353(6) Uani 1 1 d . B .
N2 N 0.2468(2) 0.13512(15) 0.27264(15) 0.0249(6) Uani 1 1 d . . .
N1 N 0.2352(2) 0.27381(15) 0.34720(14) 0.0227(6) Uani 1 1 d . . .
C6 C 0.0507(2) 0.23721(18) 0.11888(17) 0.0224(7) Uani 1 1 d . . .
C47 C 0.1529(2) 0.26414(17) -0.13435(18) 0.0233(7) Uani 1 1 d . . .
H47 H 0.1003 0.2659 -0.1075 0.028 Uiso 1 1 calc R . .
C66 C 0.4934(3) 0.38582(18) 0.23363(17) 0.0229(7) Uani 1 1 d . . .
H66 H 0.4347 0.4047 0.2374 0.027 Uiso 1 1 calc R . .
C5 C 0.0681(2) 0.30347(18) 0.09498(18) 0.0223(7) Uani 1 1 d . . .
H5 H 0.0445 0.2977 0.0426 0.027 Uiso 1 1 calc R . .
C68 C 0.6695(3) 0.38281(18) 0.28502(19) 0.0263(7) Uani 1 1 d . . .
H68 H 0.7331 0.4005 0.3260 0.032 Uiso 1 1 calc R . .
C43 C 0.3355(3) 0.26616(17) -0.13453(17) 0.0217(7) Uani 1 1 d . . .
C59 C 0.5245(2) 0.42550(18) 0.06314(17) 0.0211(7) Uani 1 1 d . . .
C3 C 0.1548(3) 0.38429(18) 0.21961(19) 0.0261(7) Uani 1 1 d . . .
H3 H 0.1920 0.4339 0.2539 0.031 Uiso 1 1 calc R . .
C48 C 0.2549(3) 0.26422(17) -0.09674(17) 0.0214(7) Uani 1 1 d . . .
N4 N 0.5860(2) 0.38326(14) 0.04151(14) 0.0219(6) Uani 1 1 d . . .
C46 C 0.1264(3) 0.26161(18) -0.20982(18) 0.0245(7) Uani 1 1 d . . .
C58 C 0.4049(2) 0.38390(17) 0.03856(18) 0.0221(7) Uani 1 1 d . . .
H58A H 0.3708 0.4078 0.0746 0.026 Uiso 1 1 calc R . .
H58B H 0.3734 0.3891 -0.0114 0.026 Uiso 1 1 calc R . .
C11 C 0.1279(3) 0.44964(18) 0.11566(19) 0.0272(7) Uani 1 1 d . . .
C65 C 0.4824(2) 0.32853(18) 0.16963(17) 0.0207(7) Uani 1 1 d . . .
C26 C 0.4473(3) 0.1543(2) 0.51268(19) 0.0279(7) Uani 1 1 d . . .
H26 H 0.4835 0.1228 0.5327 0.033 Uiso 1 1 calc R . .
C71 C 0.7548(3) 0.28962(19) 0.21959(19) 0.0274(7) Uani 1 1 d . . .
C22 C 0.2835(3) 0.29737(18) 0.43013(17) 0.0254(7) Uani 1 1 d . . .
H22A H 0.2252 0.2971 0.4551 0.030 Uiso 1 1 calc R . .
H22B H 0.3339 0.3507 0.4460 0.030 Uiso 1 1 calc R . .
C13 C 0.1196(3) 0.4327(2) 0.0315(2) 0.0377(9) Uani 1 1 d . . .
H13A H 0.1318 0.4807 0.0173 0.057 Uiso 1 1 calc R . .
H13B H 0.0474 0.3972 0.0026 0.057 Uiso 1 1 calc R . .
H13C H 0.1744 0.4092 0.0208 0.057 Uiso 1 1 calc R . .
C51 C 0.4230(3) 0.1843(2) -0.2562(2) 0.0327(8) Uani 1 1 d . . .
H51A H 0.4813 0.1835 -0.2803 0.049 Uiso 1 1 calc R . .
H51B H 0.3590 0.1395 -0.2840 0.049 Uiso 1 1 calc R . .
H51C H 0.4469 0.1828 -0.2042 0.049 Uiso 1 1 calc R . .
C4 C 0.1181(3) 0.37772(18) 0.14358(18) 0.0239(7) Uani 1 1 d . . .
C57 C 0.2710(2) 0.25683(18) -0.01848(17) 0.0227(7) Uani 1 1 d . . .
H57A H 0.2165 0.2738 0.0029 0.027 Uiso 1 1 calc R . .
H57B H 0.2569 0.2018 -0.0211 0.027 Uiso 1 1 calc R . .
C73 C 0.7067(3) 0.2019(2) 0.2029(2) 0.0369(9) Uani 1 1 d . . .
H73A H 0.7635 0.1784 0.1985 0.055 Uiso 1 1 calc R . .
H73B H 0.6486 0.1814 0.1556 0.055 Uiso 1 1 calc R . .
H73C H 0.6773 0.1900 0.2439 0.055 Uiso 1 1 calc R . .
C10 C -0.0286(3) 0.1572(2) -0.01905(18) 0.0307(8) Uani 1 1 d . . .
H10A H -0.0771 0.1877 -0.0266 0.046 Uiso 1 1 calc R . .
H10B H -0.0641 0.1045 -0.0518 0.046 Uiso 1 1 calc R . .
H10C H 0.0383 0.1802 -0.0313 0.046 Uiso 1 1 calc R . .
C15 C 0.1791(3) 0.33050(18) 0.32984(18) 0.0265(7) Uani 1 1 d . . .
H15A H 0.1169 0.3247 0.3516 0.032 Uiso 1 1 calc R . .
H15B H 0.2300 0.3833 0.3544 0.032 Uiso 1 1 calc R . .
C23 C 0.3435(3) 0.24639(18) 0.45614(17) 0.0237(7) Uani 1 1 d . . .
C16 C 0.3209(3) 0.27366(18) 0.30845(18) 0.0245(7) Uani 1 1 d . . .
H16A H 0.3903 0.3113 0.3419 0.029 Uiso 1 1 calc R . .
H16B H 0.3026 0.2902 0.2626 0.029 Uiso 1 1 calc R . .
C64 C 0.3765(2) 0.29024(19) 0.10946(17) 0.0229(7) Uani 1 1 d . . .
H64A H 0.3535 0.2344 0.1044 0.028 Uiso 1 1 calc R . .
H64B H 0.3211 0.3107 0.1256 0.028 Uiso 1 1 calc R . .
C61 C 0.6792(3) 0.53758(19) 0.12264(19) 0.0303(8) Uani 1 1 d . . .
H61 H 0.7111 0.5903 0.1504 0.036 Uiso 1 1 calc R . .
C60 C 0.5680(3) 0.50236(18) 0.10287(18) 0.0267(7) Uani 1 1 d . . .
H60 H 0.5223 0.5308 0.1165 0.032 Uiso 1 1 calc R . .
C45 C 0.2064(3) 0.26068(18) -0.24670(18) 0.0251(7) Uani 1 1 d . . .
H45 H 0.1892 0.2584 -0.2985 0.030 Uiso 1 1 calc R . .
C63 C 0.6936(3) 0.41844(19) 0.06065(18) 0.0264(7) Uani 1 1 d . . .
H63 H 0.7380 0.3894 0.0455 0.032 Uiso 1 1 calc R . .
C2 C 0.1389(3) 0.32057(18) 0.24697(18) 0.0248(7) Uani 1 1 d . . .
C70 C 0.5697(2) 0.30190(17) 0.16118(17) 0.0214(7) Uani 1 1 d . . .
C62 C 0.7421(3) 0.49424(19) 0.10098(19) 0.0293(8) Uani 1 1 d . . .
H62 H 0.8185 0.5167 0.1139 0.035 Uiso 1 1 calc R . .
C21 C 0.2525(3) 0.0646(2) 0.2455(2) 0.0325(8) Uani 1 1 d . . .
H21 H 0.1898 0.0213 0.2347 0.039 Uiso 1 1 calc R . .
C52 C 0.4960(3) 0.3297(2) -0.2218(2) 0.0339(8) Uani 1 1 d . . .
H52A H 0.5515 0.3235 -0.2472 0.051 Uiso 1 1 calc R . .
H52B H 0.5237 0.3353 -0.1681 0.051 Uiso 1 1 calc R . .
H52C H 0.4778 0.3757 -0.2279 0.051 Uiso 1 1 calc R . .
C44 C 0.3108(3) 0.26291(17) -0.21147(18) 0.0226(7) Uani 1 1 d . . .
C9 C -0.1083(3) 0.1148(2) 0.0778(2) 0.0332(8) Uani 1 1 d . . .
H9A H -0.1599 0.1428 0.0687 0.050 Uiso 1 1 calc R . .
H9B H -0.0942 0.1129 0.1301 0.050 Uiso 1 1 calc R . .
H9C H -0.1388 0.0623 0.0440 0.050 Uiso 1 1 calc R . .
C49 C 0.3941(3) 0.25867(19) -0.25639(18) 0.0272(7) Uani 1 1 d . . .
C1 C 0.0840(2) 0.24631(18) 0.19681(18) 0.0230(7) Uani 1 1 d . . .
C74 C 0.8081(3) 0.3081(2) 0.1582(2) 0.0361(9) Uani 1 1 d . . .
H74A H 0.8362 0.3640 0.1677 0.054 Uiso 1 1 calc R . .
H74B H 0.7544 0.2853 0.1089 0.054 Uiso 1 1 calc R . .
H74C H 0.8678 0.2868 0.1588 0.054 Uiso 1 1 calc R . .
C18 C 0.4320(3) 0.1881(2) 0.2758(2) 0.0342(8) Uani 1 1 d . . .
H18 H 0.4939 0.2320 0.2867 0.041 Uiso 1 1 calc R . .
C17 C 0.3349(3) 0.19607(19) 0.28681(17) 0.0241(7) Uani 1 1 d . . .
C27 C 0.5084(3) 0.23011(19) 0.52135(19) 0.0271(7) Uani 1 1 d . . .
C67 C 0.5881(3) 0.41590(18) 0.29200(18) 0.0251(7) Uani 1 1 d . . .
C82 C 0.4297(3) 0.08383(19) -0.0213(2) 0.0339(8) Uani 1 1 d . . .
H82 H 0.5085 0.0901 -0.0042 0.041 Uiso 1 1 calc R . .
C54 C -0.0743(3) 0.1947(2) -0.2350(2) 0.0419(10) Uani 1 1 d . . .
H54A H -0.1470 0.1944 -0.2591 0.063 Uiso 1 1 calc R . .
H54B H -0.0644 0.2039 -0.1808 0.063 Uiso 1 1 calc R . .
H54C H -0.0660 0.1449 -0.2561 0.063 Uiso 1 1 calc R . .
C53 C 0.0114(3) 0.2593(2) -0.24944(19) 0.0309(8) Uani 1 1 d . . .
C77 C 0.7036(3) 0.5508(2) 0.3633(2) 0.0406(9) Uani 1 1 d . . .
H77A H 0.7157 0.5943 0.4068 0.061 Uiso 1 1 calc R . .
H77B H 0.6876 0.5660 0.3170 0.061 Uiso 1 1 calc R . .
H77C H 0.7686 0.5352 0.3675 0.061 Uiso 1 1 calc R . .
C7 C -0.0016(3) 0.15619(18) 0.06338(18) 0.0257(7) Uani 1 1 d . . .
C8 C 0.0789(3) 0.11060(19) 0.0727(2) 0.0307(8) Uani 1 1 d . . .
H8A H 0.0478 0.0597 0.0358 0.046 Uiso 1 1 calc R . .
H8B H 0.0931 0.1047 0.1236 0.046 Uiso 1 1 calc R . .
H8C H 0.1469 0.1385 0.0645 0.046 Uiso 1 1 calc R . .
C33 C 0.2724(3) 0.0404(2) 0.4742(2) 0.0317(8) Uani 1 1 d . . .
C56 C -0.0070(3) 0.2432(3) -0.3336(2) 0.0501(11) Uani 1 1 d . . .
H56A H -0.0816 0.2394 -0.3572 0.075 Uiso 1 1 calc R . .
H56B H 0.0053 0.1947 -0.3537 0.075 Uiso 1 1 calc R . .
H56C H 0.0433 0.2852 -0.3444 0.075 Uiso 1 1 calc R . .
C69 C 0.6639(3) 0.32602(18) 0.22249(18) 0.0241(7) Uani 1 1 d . . .
C24 C 0.2857(3) 0.16944(18) 0.44471(17) 0.0235(7) Uani 1 1 d . . .
C37 C -0.0776(3) 0.0006(2) 0.2369(2) 0.0427(10) Uani 1 1 d . . .
H37 H -0.1286 0.0307 0.2292 0.051 Uiso 1 1 calc R . .
C25 C 0.3366(3) 0.12190(19) 0.47661(18) 0.0260(7) Uani 1 1 d . . .
C28 C 0.4536(3) 0.27593(19) 0.49358(18) 0.0257(7) Uani 1 1 d . . .
H28 H 0.4919 0.3283 0.5002 0.031 Uiso 1 1 calc R . .
C35 C 0.3433(3) 0.0029(2) 0.5188(2) 0.0459(10) Uani 1 1 d . . .
H35A H 0.2986 -0.0480 0.5181 0.069 Uiso 1 1 calc R . .
H35B H 0.3751 0.0353 0.5710 0.069 Uiso 1 1 calc R . .
H35C H 0.4013 -0.0025 0.4957 0.069 Uiso 1 1 calc R . .
C14 C 0.0340(4) 0.4792(2) 0.1283(3) 0.0494(11) Uani 1 1 d . . .
H14A H 0.0392 0.5253 0.1113 0.074 Uiso 1 1 calc R . .
H14B H 0.0380 0.4917 0.1820 0.074 Uiso 1 1 calc R . .
H14C H -0.0351 0.4393 0.0997 0.074 Uiso 1 1 calc R . .
C84 C 0.3784(3) 0.0188(2) -0.0935(2) 0.0462(10) Uani 1 1 d . . .
H84A H 0.3010 0.0119 -0.1107 0.069 Uiso 1 1 calc R . .
H84B H 0.3877 -0.0287 -0.0845 0.069 Uiso 1 1 calc R . .
H84C H 0.4132 0.0312 -0.1321 0.069 Uiso 1 1 calc R . .
C78 C 0.6323(3) 0.4590(2) 0.4332(2) 0.0407(9) Uani 1 1 d . . .
H78A H 0.6963 0.4422 0.4367 0.061 Uiso 1 1 calc R . .
H78B H 0.5703 0.4166 0.4323 0.061 Uiso 1 1 calc R . .
H78C H 0.6462 0.5027 0.4769 0.061 Uiso 1 1 calc R . .
C72 C 0.8433(3) 0.3189(2) 0.2946(2) 0.0404(9) Uani 1 1 d . . .
H72A H 0.8949 0.2903 0.2923 0.061 Uiso 1 1 calc R . .
H72B H 0.8104 0.3114 0.3353 0.061 Uiso 1 1 calc R . .
H72C H 0.8814 0.3738 0.3041 0.061 Uiso 1 1 calc R . .
C20 C 0.3455(3) 0.0523(2) 0.2326(2) 0.0426(10) Uani 1 1 d . . .
H20 H 0.3469 0.0017 0.2131 0.051 Uiso 1 1 calc R . .
C36 C 0.1793(3) 0.0428(2) 0.5099(2) 0.0417(9) Uani 1 1 d . . .
H36A H 0.1333 0.0675 0.4837 0.063 Uiso 1 1 calc R . .
H36B H 0.2091 0.0722 0.5631 0.063 Uiso 1 1 calc R . .
H36C H 0.1362 -0.0097 0.5056 0.063 Uiso 1 1 calc R . .
C76 C 0.6076(3) 0.4831(2) 0.36118(19) 0.0311(8) Uani 1 1 d . . .
C81 C 0.7862(4) 0.2913(3) -0.0755(3) 0.0593(13) Uani 1 1 d . . .
H81A H 0.7837 0.3441 -0.0649 0.089 Uiso 1 1 calc R . .
H81B H 0.8165 0.2808 -0.1181 0.089 Uiso 1 1 calc R . .
H81C H 0.8317 0.2851 -0.0311 0.089 Uiso 1 1 calc R . .
C19 C 0.4366(3) 0.1153(2) 0.2487(2) 0.0445(10) Uani 1 1 d . . .
H19 H 0.5021 0.1085 0.2411 0.053 Uiso 1 1 calc R . .
C50 C 0.3502(3) 0.2558(2) -0.3390(2) 0.0384(9) Uani 1 1 d . . .
H50A H 0.3320 0.3026 -0.3411 0.058 Uiso 1 1 calc R . .
H50B H 0.2852 0.2108 -0.3631 0.058 Uiso 1 1 calc R . .
H50C H 0.4055 0.2522 -0.3654 0.058 Uiso 1 1 calc R . .
C29 C 0.6310(3) 0.2619(2) 0.5594(2) 0.0365(9) Uani 1 1 d . . .
C83 C 0.3791(4) 0.0693(2) 0.0404(2) 0.0513(11) Uani 1 1 d . . .
H83A H 0.4166 0.1119 0.0864 0.077 Uiso 1 1 calc R . .
H83B H 0.3851 0.0212 0.0499 0.077 Uiso 1 1 calc R . .
H83C H 0.3025 0.0654 0.0252 0.077 Uiso 1 1 calc R . .
C31 C 0.6666(3) 0.3465(2) 0.6031(2) 0.0487(11) Uani 1 1 d . . .
H31A H 0.7444 0.3643 0.6283 0.073 Uiso 1 1 calc R . .
H31B H 0.6267 0.3531 0.6407 0.073 Uiso 1 1 calc R . .
H31C H 0.6516 0.3766 0.5683 0.073 Uiso 1 1 calc R . .
C34 C 0.2265(4) -0.0117(2) 0.3932(2) 0.0456(10) Uani 1 1 d . . .
H34A H 0.1748 0.0075 0.3646 0.068 Uiso 1 1 calc R . .
H34B H 0.1896 -0.0641 0.3932 0.068 Uiso 1 1 calc R . .
H34C H 0.2856 -0.0117 0.3698 0.068 Uiso 1 1 calc R . .
C55 C -0.0043(3) 0.3356(2) -0.2161(2) 0.0486(11) Uani 1 1 d . . .
H55A H 0.0461 0.3771 -0.2273 0.073 Uiso 1 1 calc R . .
H55B H 0.0096 0.3455 -0.1615 0.073 Uiso 1 1 calc R . .
H55C H -0.0789 0.3332 -0.2381 0.073 Uiso 1 1 calc R . .
C75 C 0.5084(3) 0.5109(2) 0.3585(2) 0.0411(9) Uani 1 1 d . . .
H75A H 0.4458 0.4685 0.3568 0.062 Uiso 1 1 calc R . .
H75B H 0.4926 0.5284 0.3136 0.062 Uiso 1 1 calc R . .
H75C H 0.5238 0.5536 0.4035 0.062 Uiso 1 1 calc R . .
C80 C 0.6679(4) 0.1529(2) -0.1193(3) 0.0583(13) Uani 1 1 d . . .
H80A H 0.7016 0.1381 -0.0761 0.087 Uiso 1 1 calc R . .
H80B H 0.7056 0.1454 -0.1582 0.087 Uiso 1 1 calc R . .
H80C H 0.5917 0.1210 -0.1396 0.087 Uiso 1 1 calc R . .
C42 C -0.1534(5) 0.1435(3) 0.3894(4) 0.093(2) Uani 1 1 d . B .
H42A H -0.1817 0.1332 0.4313 0.140 Uiso 1 1 calc R . .
H42B H -0.1719 0.0951 0.3500 0.140 Uiso 1 1 calc R . .
H42C H -0.1855 0.1786 0.3689 0.140 Uiso 1 1 calc R . .
C79 C 0.6756(4) 0.2370(2) -0.0943(3) 0.0503(11) Uani 1 1 d . . .
H79 H 0.6307 0.2476 -0.1374 0.060 Uiso 1 1 calc R . .
C12 C 0.2369(3) 0.5127(2) 0.1575(2) 0.0460(10) Uani 1 1 d . . .
H12A H 0.2960 0.4914 0.1540 0.069 Uiso 1 1 calc R . .
H12B H 0.2396 0.5316 0.2104 0.069 Uiso 1 1 calc R . .
H12C H 0.2445 0.5552 0.1346 0.069 Uiso 1 1 calc R . .
C30 C 0.6891(4) 0.2533(3) 0.4984(3) 0.0706(15) Uani 1 1 d . . .
H30A H 0.6683 0.2817 0.4633 0.106 Uiso 1 1 calc R . .
H30B H 0.6688 0.1988 0.4712 0.106 Uiso 1 1 calc R . .
H30C H 0.7675 0.2739 0.5215 0.106 Uiso 1 1 calc R . .
C38 C -0.0857(4) -0.0512(2) 0.1616(3) 0.0608(13) Uani 1 1 d . . .
H38A H -0.0626 -0.0198 0.1291 0.091 Uiso 1 1 calc R . .
H38B H -0.1608 -0.0845 0.1379 0.091 Uiso 1 1 calc R . .
H38C H -0.0389 -0.0829 0.1688 0.091 Uiso 1 1 calc R . .
C32 C 0.6644(3) 0.2189(3) 0.6157(3) 0.0683(15) Uani 1 1 d . . .
H32A H 0.6549 0.1659 0.5884 0.102 Uiso 1 1 calc R . .
H32B H 0.6191 0.2184 0.6504 0.102 Uiso 1 1 calc R . .
H32C H 0.7406 0.2449 0.6442 0.102 Uiso 1 1 calc R . .
C39 C -0.1069(5) -0.0453(3) 0.2907(4) 0.0810(18) Uani 1 1 d . . .
H39A H -0.0581 -0.0756 0.2980 0.121 Uiso 1 1 calc R . .
H39B H -0.1818 -0.0798 0.2697 0.121 Uiso 1 1 calc R . .
H39C H -0.0997 -0.0100 0.3391 0.121 Uiso 1 1 calc R . .
C87 C -0.0220(5) 0.5116(4) 0.4680(3) 0.095(2) Uani 1 1 d . . .
H87A H -0.0334 0.5617 0.4849 0.115 Uiso 1 1 calc R . .
H87B H -0.0925 0.4730 0.4376 0.115 Uiso 1 1 calc R . .
C40 C -0.0323(5) 0.1797(4) 0.4170(4) 0.084(2) Uani 1 1 d . . .
H40 H -0.0097 0.1355 0.4275 0.101 Uiso 1 1 calc R A 1
C86 C 0.0621(6) 0.5184(5) 0.4196(3) 0.151(4) Uani 1 1 d . . .
H86A H 0.1327 0.5562 0.4510 0.182 Uiso 1 1 calc R . .
H86B H 0.0730 0.4680 0.4032 0.182 Uiso 1 1 calc R . .
C85 C 0.0244(7) 0.5422(5) 0.3548(6) 0.149(4) Uani 1 1 d . . .
H85A H -0.0420 0.5025 0.3215 0.224 Uiso 1 1 calc R . .
H85B H 0.0800 0.5498 0.3279 0.224 Uiso 1 1 calc R . .
H85C H 0.0095 0.5905 0.3709 0.224 Uiso 1 1 calc R . .
C41 C -0.0014(12) 0.2739(11) 0.4706(6) 0.049(5) Uani 0.50(4) 1 d P B 2
H41A H -0.0273 0.2741 0.5155 0.074 Uiso 0.50(4) 1 calc PR B 2
H41B H -0.0367 0.3017 0.4408 0.074 Uiso 0.50(4) 1 calc PR B 2
H41C H 0.0771 0.2991 0.4859 0.074 Uiso 0.50(4) 1 calc PR B 2
C41' C -0.0010(19) 0.223(3) 0.4766(11) 0.148(19) Uani 0.50(4) 1 d P B 1
H41D H 0.0735 0.2265 0.4997 0.222 Uiso 0.50(4) 1 calc PR B 1
H41E H -0.0473 0.2059 0.5077 0.222 Uiso 0.50(4) 1 calc PR B 1
H41F H -0.0029 0.2740 0.4726 0.222 Uiso 0.50(4) 1 calc PR B 1
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
O4 Ti1 O3 103.97(12) .
O4 Ti1 O1 97.18(10) .
O3 Ti1 O1 94.96(10) .
O4 Ti1 O2 96.37(10) .
O3 Ti1 O2 93.03(10) .
O1 Ti1 O2 162.12(10) .
O4 Ti1 N2 89.56(10) .
O3 Ti1 N2 166.10(11) .
O1 Ti1 N2 86.39(10) .
O2 Ti1 N2 82.10(10) .
O4 Ti1 N1 162.31(11) .
O3 Ti1 N1 93.67(11) .
O1 Ti1 N1 79.62(9) .
O2 Ti1 N1 83.93(9) .
N2 Ti1 N1 72.93(9) .
O7 Ti2 O8 105.41(11) .
O7 Ti2 O5 97.03(10) .
O8 Ti2 O5 93.25(10) .
O7 Ti2 O6 96.09(10) .
O8 Ti2 O6 93.51(10) .
O5 Ti2 O6 163.08(9) .
O7 Ti2 N4 88.33(10) .
O8 Ti2 N4 165.98(10) .
O5 Ti2 N4 87.72(9) .
O6 Ti2 N4 82.03(9) .
O7 Ti2 N3 160.32(10) .
O8 Ti2 N3 94.17(10) .
O5 Ti2 N3 79.59(9) .
O6 Ti2 N3 84.47(9) .
N4 Ti2 N3 72.23(9) .
C43 O5 Ti2 139.2(2) .
C79 O7 Ti2 145.9(2) .
C82 O8 Ti2 135.3(2) .
C37 O4 Ti1 141.6(2) .
C24 O2 Ti1 135.8(2) .
C70 O6 Ti2 134.10(19) .
C58 N3 C57 109.9(2) .
C58 N3 C64 109.8(2) .
C57 N3 C64 106.4(2) .
C58 N3 Ti2 111.53(18) .
C57 N3 Ti2 108.45(18) .
C64 N3 Ti2 110.65(18) .
C1 O1 Ti1 143.9(2) .
C40 O3 Ti1 135.7(3) .
C17 N2 C21 118.5(3) .
C17 N2 Ti1 118.8(2) .
C21 N2 Ti1 122.1(2) .
C16 N1 C22 109.9(2) .
C16 N1 C15 111.2(2) .
C22 N1 C15 107.2(2) .
C16 N1 Ti1 112.20(18) .
C22 N1 Ti1 108.90(19) .
C15 N1 Ti1 107.23(19) .
C5 C6 C1 117.8(3) .
C5 C6 C7 122.2(3) .
C1 C6 C7 120.0(3) .
C46 C47 C48 121.8(3) .
C46 C47 H47 119.1 .
C48 C47 H47 119.1 .
C67 C66 C65 121.4(3) .
C67 C66 H66 119.3 .
C65 C66 H66 119.3 .
C6 C5 C4 123.7(3) .
C6 C5 H5 118.1 .
C4 C5 H5 118.1 .
C69 C68 C67 124.7(3) .
C69 C68 H68 117.7 .
C67 C68 H68 117.7 .
O5 C43 C48 119.8(3) .
O5 C43 C44 120.5(3) .
C48 C43 C44 119.8(3) .
N4 C59 C60 122.3(3) .
N4 C59 C58 115.3(3) .
C60 C59 C58 122.3(3) .
C2 C3 C4 122.0(3) .
C2 C3 H3 119.0 .
C4 C3 H3 119.0 .
C47 C48 C43 119.7(3) .
C47 C48 C57 117.7(3) .
C43 C48 C57 122.4(3) .
C63 N4 C59 117.6(3) .
C63 N4 Ti2 123.3(2) .
C59 N4 Ti2 118.4(2) .
C47 C46 C45 117.3(3) .
C47 C46 C53 119.8(3) .
C45 C46 C53 122.9(3) .
N3 C58 C59 111.8(2) .
N3 C58 H58A 109.3 .
C59 C58 H58A 109.3 .
N3 C58 H58B 109.3 .
C59 C58 H58B 109.3 .
H58A C58 H58B 107.9 .
C13 C11 C12 107.1(3) .
C13 C11 C14 107.5(3) .
C12 C11 C14 110.2(3) .
C13 C11 C4 112.6(3) .
C12 C11 C4 111.2(3) .
C14 C11 C4 108.2(3) .
C66 C65 C70 120.4(3) .
C66 C65 C64 121.7(3) .
C70 C65 C64 117.8(3) .
C25 C26 C27 124.4(3) .
C25 C26 H26 117.8 .
C27 C26 H26 117.8 .
C72 C71 C74 108.0(3) .
C72 C71 C73 107.4(3) .
C74 C71 C73 109.5(3) .
C72 C71 C69 112.0(3) .
C74 C71 C69 110.6(3) .
C73 C71 C69 109.3(3) .
N1 C22 C23 113.5(3) .
N1 C22 H22A 108.9 .
C23 C22 H22A 108.9 .
N1 C22 H22B 108.9 .
C23 C22 H22B 108.9 .
H22A C22 H22B 107.7 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C3 C4 C5 116.9(3) .
C3 C4 C11 120.9(3) .
C5 C4 C11 122.1(3) .
N3 C57 C48 115.3(2) .
N3 C57 H57A 108.4 .
C48 C57 H57A 108.4 .
N3 C57 H57B 108.4 .
C48 C57 H57B 108.4 .
H57A C57 H57B 107.5 .
C71 C73 H73A 109.5 .
C71 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
C71 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C2 C15 N1 113.4(3) .
C2 C15 H15A 108.9 .
N1 C15 H15A 108.9 .
C2 C15 H15B 108.9 .
N1 C15 H15B 108.9 .
H15A C15 H15B 107.7 .
C28 C23 C24 120.7(3) .
C28 C23 C22 120.7(3) .
C24 C23 C22 118.5(3) .
N1 C16 C17 112.6(3) .
N1 C16 H16A 109.1 .
C17 C16 H16A 109.1 .
N1 C16 H16B 109.1 .
C17 C16 H16B 109.1 .
H16A C16 H16B 107.8 .
N3 C64 C65 114.1(2) .
N3 C64 H64A 108.7 .
C65 C64 H64A 108.7 .
N3 C64 H64B 108.7 .
C65 C64 H64B 108.7 .
H64A C64 H64B 107.6 .
C62 C61 C60 118.3(3) .
C62 C61 H61 120.8 .
C60 C61 H61 120.8 .
C59 C60 C61 119.3(3) .
C59 C60 H60 120.4 .
C61 C60 H60 120.4 .
C46 C45 C44 123.4(3) .
C46 C45 H45 118.3 .
C44 C45 H45 118.3 .
N4 C63 C62 123.0(3) .
N4 C63 H63 118.5 .
C62 C63 H63 118.5 .
C3 C2 C1 119.8(3) .
C3 C2 C15 120.2(3) .
C1 C2 C15 120.0(3) .
O6 C70 C65 117.8(3) .
O6 C70 C69 122.8(3) .
C65 C70 C69 119.4(3) .
C63 C62 C61 119.5(3) .
C63 C62 H62 120.3 .
C61 C62 H62 120.3 .
N2 C21 C20 122.8(3) .
N2 C21 H21 118.6 .
C20 C21 H21 118.6 .
C49 C52 H52A 109.5 .
C49 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C49 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C45 C44 C43 117.9(3) .
C45 C44 C49 120.7(3) .
C43 C44 C49 121.4(3) .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C52 C49 C50 107.1(3) .
C52 C49 C44 110.4(3) .
C50 C49 C44 112.5(3) .
C52 C49 C51 110.6(3) .
C50 C49 C51 107.4(3) .
C44 C49 C51 108.7(3) .
O1 C1 C6 121.3(3) .
O1 C1 C2 119.1(3) .
C6 C1 C2 119.6(3) .
C71 C74 H74A 109.5 .
C71 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C71 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
C19 C18 C17 118.7(3) .
C19 C18 H18 120.6 .
C17 C18 H18 120.6 .
N2 C17 C18 121.9(3) .
N2 C17 C16 116.4(3) .
C18 C17 C16 121.4(3) .
C28 C27 C26 117.0(3) .
C28 C27 C29 120.9(3) .
C26 C27 C29 122.1(3) .
C66 C67 C68 116.6(3) .
C66 C67 C76 123.5(3) .
C68 C67 C76 119.9(3) .
O8 C82 C83 109.4(3) .
O8 C82 C84 108.7(3) .
C83 C82 C84 112.5(3) .
O8 C82 H82 108.7 .
C83 C82 H82 108.7 .
C84 C82 H82 108.7 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C56 C53 C55 110.7(3) .
C56 C53 C54 107.8(3) .
C55 C53 C54 107.9(3) .
C56 C53 C46 111.5(3) .
C55 C53 C46 108.9(3) .
C54 C53 C46 109.8(3) .
C76 C77 H77A 109.5 .
C76 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
C76 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
C10 C7 C6 112.8(3) .
C10 C7 C9 107.1(3) .
C6 C7 C9 110.3(3) .
C10 C7 C8 107.1(3) .
C6 C7 C8 108.8(3) .
C9 C7 C8 110.7(3) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C34 C33 C25 110.9(3) .
C34 C33 C36 109.5(3) .
C25 C33 C36 109.9(3) .
C34 C33 C35 107.3(3) .
C25 C33 C35 112.0(3) .
C36 C33 C35 107.1(3) .
C53 C56 H56A 109.5 .
C53 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C53 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C68 C69 C70 116.8(3) .
C68 C69 C71 122.1(3) .
C70 C69 C71 121.1(3) .
O2 C24 C23 118.1(3) .
O2 C24 C25 121.9(3) .
C23 C24 C25 120.0(3) .
O4 C37 C38 109.9(3) .
O4 C37 C39 108.9(4) .
C38 C37 C39 111.5(4) .
O4 C37 H37 108.8 .
C38 C37 H37 108.8 .
C39 C37 H37 108.8 .
C26 C25 C24 116.5(3) .
C26 C25 C33 121.9(3) .
C24 C25 C33 121.6(3) .
C27 C28 C23 121.1(3) .
C27 C28 H28 119.5 .
C23 C28 H28 119.5 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C82 C84 H84A 109.5 .
C82 C84 H84B 109.5 .
H84A C84 H84B 109.5 .
C82 C84 H84C 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
C76 C78 H78A 109.5 .
C76 C78 H78B 109.5 .
H78A C78 H78B 109.5 .
C76 C78 H78C 109.5 .
H78A C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C71 C72 H72A 109.5 .
C71 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C71 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
C21 C20 C19 118.3(3) .
C21 C20 H20 120.8 .
C19 C20 H20 120.8 .
C33 C36 H36A 109.5 .
C33 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C33 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C78 C76 C77 109.6(3) .
C78 C76 C67 110.4(3) .
C77 C76 C67 108.9(3) .
C78 C76 C75 108.1(3) .
C77 C76 C75 107.9(3) .
C67 C76 C75 111.9(3) .
C79 C81 H81A 109.5 .
C79 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C79 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
C18 C19 C20 119.7(4) .
C18 C19 H19 120.1 .
C20 C19 H19 120.1 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C30 C29 C31 108.8(4) .
C30 C29 C32 110.0(4) .
C31 C29 C32 106.9(4) .
C30 C29 C27 108.1(3) .
C31 C29 C27 111.6(3) .
C32 C29 C27 111.3(3) .
C82 C83 H83A 109.5 .
C82 C83 H83B 109.5 .
H83A C83 H83B 109.5 .
C82 C83 H83C 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 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 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C53 C55 H55A 109.5 .
C53 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C53 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C76 C75 H75A 109.5 .
C76 C75 H75B 109.5 .
H75A C75 H75B 109.5 .
C76 C75 H75C 109.5 .
H75A C75 H75C 109.5 .
H75B C75 H75C 109.5 .
C79 C80 H80A 109.5 .
C79 C80 H80B 109.5 .
H80A C80 H80B 109.5 .
C79 C80 H80C 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
C40 C42 H42A 109.5 .
C40 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C40 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
O7 C79 C81 112.2(3) .
O7 C79 C80 109.1(4) .
C81 C79 C80 114.1(4) .
O7 C79 H79 107.0 .
C81 C79 H79 107.0 .
C80 C79 H79 107.0 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
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 .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C29 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C87 C87 C86 107.5(7) 2_566
C87 C87 H87A 110.2 2_566
C86 C87 H87A 110.2 .
C87 C87 H87B 110.2 2_566
C86 C87 H87B 110.2 .
H87A C87 H87B 108.5 .
C41' C40 O3 124.4(18) .
C41' C40 C42 114.4(13) .
O3 C40 C42 110.2(5) .
C41' C40 C41 33(3) .
O3 C40 C41 102.0(7) .
C42 C40 C41 108.9(6) .
C41' C40 H40 101.1 .
O3 C40 H40 101.1 .
C42 C40 H40 101.1 .
C41 C40 H40 132.4 .
C85 C86 C87 111.0(8) .
C85 C86 H86A 109.4 .
C87 C86 H86A 109.4 .
C85 C86 H86B 109.4 .
C87 C86 H86B 109.4 .
H86A C86 H86B 108.0 .
C86 C85 H85A 109.5 .
C86 C85 H85B 109.5 .
H85A C85 H85B 109.5 .
C86 C85 H85C 109.5 .
H85A C85 H85C 109.5 .
H85B C85 H85C 109.5 .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C40 C41' H41D 109.5 .
C40 C41' H41E 109.5 .
C40 C41' H41F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O4 1.806(2) .
Ti1 O3 1.817(2) .
Ti1 O1 1.897(2) .
Ti1 O2 1.923(2) .
Ti1 N2 2.280(3) .
Ti1 N1 2.340(3) .
Ti2 O7 1.807(2) .
Ti2 O8 1.817(2) .
Ti2 O5 1.904(2) .
Ti2 O6 1.930(2) .
Ti2 N4 2.304(3) .
Ti2 N3 2.316(3) .
O5 C43 1.343(4) .
O7 C79 1.409(4) .
O8 C82 1.421(4) .
O4 C37 1.406(4) .
O2 C24 1.342(4) .
O6 C70 1.337(4) .
N3 C58 1.479(4) .
N3 C57 1.493(4) .
N3 C64 1.496(4) .
O1 C1 1.338(4) .
O3 C40 1.411(5) .
N2 C17 1.340(4) .
N2 C21 1.344(4) .
N1 C16 1.480(4) .
N1 C22 1.489(4) .
N1 C15 1.508(4) .
C6 C5 1.395(4) .
C6 C1 1.410(4) .
C6 C7 1.538(4) .
C47 C46 1.388(4) .
C47 C48 1.400(4) .
C47 H47 0.9500 .
C66 C67 1.385(4) .
C66 C65 1.391(4) .
C66 H66 0.9500 .
C5 C4 1.395(4) .
C5 H5 0.9500 .
C68 C69 1.389(4) .
C68 C67 1.401(5) .
C68 H68 0.9500 .
C43 C48 1.405(4) .
C43 C44 1.411(4) .
C59 N4 1.347(4) .
C59 C60 1.380(4) .
C59 C58 1.500(4) .
C3 C2 1.388(4) .
C3 C4 1.390(5) .
C3 H3 0.9500 .
C48 C57 1.496(4) .
N4 C63 1.344(4) .
C46 C45 1.391(5) .
C46 C53 1.548(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C11 C13 1.532(5) .
C11 C12 1.536(5) .
C11 C14 1.539(5) .
C11 C4 1.539(4) .
C65 C70 1.407(4) .
C65 C64 1.504(4) .
C26 C25 1.396(5) .
C26 C27 1.398(5) .
C26 H26 0.9500 .
C71 C72 1.533(5) .
C71 C74 1.538(5) .
C71 C73 1.539(5) .
C71 C69 1.545(4) .
C22 C23 1.499(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C51 C49 1.545(5) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C10 C7 1.535(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C15 C2 1.505(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C23 C28 1.393(5) .
C23 C24 1.394(4) .
C16 C17 1.500(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C61 C62 1.376(5) .
C61 C60 1.387(5) .
C61 H61 0.9500 .
C60 H60 0.9500 .
C45 C44 1.401(4) .
C45 H45 0.9500 .
C63 C62 1.370(5) .
C63 H63 0.9500 .
C2 C1 1.412(4) .
C70 C69 1.417(4) .
C62 H62 0.9500 .
C21 C20 1.379(5) .
C21 H21 0.9500 .
C52 C49 1.537(5) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C44 C49 1.539(4) .
C9 C7 1.540(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C49 C50 1.538(5) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C18 C19 1.377(5) .
C18 C17 1.393(5) .
C18 H18 0.9500 .
C27 C28 1.386(5) .
C27 C29 1.538(5) .
C67 C76 1.536(5) .
C82 C83 1.504(6) .
C82 C84 1.514(5) .
C82 H82 1.0000 .
C54 C53 1.547(5) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C53 C56 1.512(5) .
C53 C55 1.525(5) .
C77 C76 1.535(5) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C7 C8 1.547(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C33 C34 1.531(5) .
C33 C25 1.532(5) .
C33 C36 1.535(5) .
C33 C35 1.546(5) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C24 C25 1.418(4) .
C37 C38 1.511(6) .
C37 C39 1.516(6) .
C37 H37 1.0000 .
C28 H28 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C78 C76 1.529(5) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C20 C19 1.380(5) .
C20 H20 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C76 C75 1.540(5) .
C81 C79 1.475(6) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C19 H19 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C29 C30 1.521(6) .
C29 C31 1.522(6) .
C29 C32 1.535(6) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C80 C79 1.519(6) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C42 C40 1.505(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C79 H79 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C87 C87 1.439(11) 2_566
C87 C86 1.585(10) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C40 C41' 1.16(3) .
C40 C41 1.735(18) .
C40 H40 1.0000 .
C86 C85 1.436(10) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41' H41D 0.9800 .
C41' H41E 0.9800 .
C41' H41F 0.9800 .
