#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307347.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_4307347
loop_
_publ_author_name
'Timothy J. Boyle'
'Robin M. Sewell'
'Leigh Anna M. Ottley'
'Harry D. Pratt'
'Christopher J. Quintana'
'Scott D. Bunge'
_publ_contact_author_address     '1001 University Blvd, Albuquerque, NM 87106'
_publ_contact_author_email       tjboyle@sandia.gov
_publ_contact_author_fax         '(505) 272-7336'
_publ_contact_author_name        'Timothy J. Boyle et.al.'
_publ_section_title
;
Controlled Synthesis of a Structurally Characterized Family of Sterically
Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1835
_journal_paper_doi               10.1021/ic0618798
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C20 H30 N2 O4 Ti'
_chemical_formula_sum            'C20 H30 N2 O4 Ti'
_chemical_formula_weight         410.36
_chemical_name_common            '(5) Ti(Opy)2(Obut)2'
_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                 101.728(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.122(4)
_cell_length_b                   17.851(5)
_cell_length_c                   16.628(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.13
_cell_volume                     4395(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'oemga and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27163
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0888
_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)+(0.1369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2465
_reflns_number_gt                3430
_reflns_number_total             6339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618798si20061106_104430_03.cif
_cod_data_source_block           tjb155s
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4307347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.37091(8) 0.18921(7) 0.38080(7) 0.0369(4) Uani 1 1 d . . .
Ti2 Ti 0.82168(8) 0.30306(7) 0.32524(7) 0.0407(4) Uani 1 1 d . . .
O1 O 0.3095(3) 0.1496(2) 0.4546(3) 0.0427(12) Uani 1 1 d . . .
O2 O 0.3439(3) 0.2870(3) 0.3810(3) 0.0529(13) Uani 1 1 d . . .
O3 O 0.2833(3) 0.1561(3) 0.2869(3) 0.0433(12) Uani 1 1 d . . .
O4 O 0.4893(3) 0.1983(2) 0.4453(2) 0.0379(11) Uani 1 1 d . . .
O5 O 0.7485(3) 0.3354(3) 0.3903(3) 0.0600(15) Uani 1 1 d . . .
O6 O 0.7988(3) 0.2046(3) 0.3195(3) 0.0502(13) Uani 1 1 d . . .
O7 O 0.7459(3) 0.3400(3) 0.2271(3) 0.0518(13) Uani 1 1 d . . .
O8 O 0.9347(3) 0.2936(3) 0.4003(3) 0.0522(13) Uani 1 1 d . . .
N3 N 0.9028(4) 0.2914(3) 0.2257(4) 0.0429(14) Uani 1 1 d . . .
N1 N 0.4364(3) 0.2067(3) 0.2715(3) 0.0351(13) Uani 1 1 d . . .
N4 N 0.8880(3) 0.4172(3) 0.3290(3) 0.0373(13) Uani 1 1 d . . .
N2 N 0.4367(3) 0.0764(3) 0.3742(3) 0.0355(13) Uani 1 1 d . . .
C1 C 0.2201(4) 0.1352(4) 0.4672(5) 0.0487(19) Uani 1 1 d . . .
C4 C 0.1571(5) 0.1957(5) 0.4290(6) 0.081(3) Uani 1 1 d . . .
H4A H 0.1743 0.2430 0.4577 0.122 Uiso 1 1 calc R . .
H4B H 0.0952 0.1826 0.4331 0.122 Uiso 1 1 calc R . .
H4C H 0.1604 0.2010 0.3710 0.122 Uiso 1 1 calc R . .
C3 C 0.2258(5) 0.1359(5) 0.5608(5) 0.071(2) Uani 1 1 d . . .
H3A H 0.2736 0.1017 0.5873 0.107 Uiso 1 1 calc R . .
H3B H 0.1679 0.1197 0.5727 0.107 Uiso 1 1 calc R . .
H3C H 0.2395 0.1868 0.5818 0.107 Uiso 1 1 calc R . .
C2 C 0.1898(5) 0.0593(5) 0.4347(5) 0.066(2) Uani 1 1 d . . .
H2A H 0.1975 0.0549 0.3778 0.100 Uiso 1 1 calc R . .
H2B H 0.1259 0.0524 0.4367 0.100 Uiso 1 1 calc R . .
H2C H 0.2260 0.0208 0.4684 0.100 Uiso 1 1 calc R . .
C5 C 0.3273(6) 0.3616(4) 0.3563(5) 0.061(2) Uani 1 1 d . . .
C9 C 0.2921(4) 0.1622(4) 0.2059(4) 0.0458(18) Uani 1 1 d . . .
H9A H 0.2449 0.1964 0.1764 0.055 Uiso 1 1 calc R . .
H9B H 0.2825 0.1124 0.1793 0.055 Uiso 1 1 calc R . .
C10 C 0.3831(4) 0.1912(3) 0.1986(4) 0.0359(16) Uani 1 1 d . . .
C11 C 0.4101(4) 0.2031(4) 0.1261(4) 0.0418(17) Uani 1 1 d . . .
H11 H 0.3697 0.1933 0.0755 0.050 Uiso 1 1 calc R . .
C12 C 0.4959(5) 0.2291(4) 0.1264(4) 0.0469(19) Uani 1 1 d . . .
H12 H 0.5160 0.2372 0.0766 0.056 Uiso 1 1 calc R . .
C13 C 0.5522(5) 0.2432(4) 0.2021(4) 0.0462(18) Uani 1 1 d . . .
H13 H 0.6124 0.2598 0.2046 0.055 Uiso 1 1 calc R . .
C14 C 0.5208(4) 0.2332(4) 0.2724(4) 0.0381(17) Uani 1 1 d . . .
H14 H 0.5589 0.2452 0.3236 0.046 Uiso 1 1 calc R . .
C15 C 0.5559(4) 0.1433(4) 0.4576(4) 0.0428(18) Uani 1 1 d . . .
H15A H 0.5773 0.1349 0.5173 0.051 Uiso 1 1 calc R . .
H15B H 0.6080 0.1604 0.4347 0.051 Uiso 1 1 calc R . .
C16 C 0.5206(4) 0.0712(4) 0.4173(4) 0.0406(17) Uani 1 1 d . . .
C17 C 0.5675(5) 0.0045(4) 0.4261(4) 0.052(2) Uani 1 1 d . . .
H17 H 0.6266 0.0023 0.4592 0.063 Uiso 1 1 calc R . .
C18 C 0.5290(5) -0.0583(4) 0.3875(5) 0.055(2) Uani 1 1 d . . .
H18 H 0.5606 -0.1046 0.3930 0.066 Uiso 1 1 calc R . .
C19 C 0.4431(5) -0.0527(4) 0.3400(5) 0.054(2) Uani 1 1 d . . .
H19 H 0.4149 -0.0950 0.3109 0.065 Uiso 1 1 calc R . .
C20 C 0.3988(5) 0.0150(4) 0.3353(4) 0.0451(18) Uani 1 1 d . . .
H20 H 0.3393 0.0183 0.3034 0.054 Uiso 1 1 calc R . .
C25 C 0.8099(5) 0.1273(4) 0.3065(5) 0.051(2) Uani 1 1 d . . .
C26 C 0.7925(7) 0.1132(5) 0.2180(6) 0.098(3) Uani 1 1 d . . .
H26A H 0.7308 0.1288 0.1933 0.148 Uiso 1 1 calc R . .
H26B H 0.7994 0.0596 0.2081 0.148 Uiso 1 1 calc R . .
H26C H 0.8355 0.1417 0.1933 0.148 Uiso 1 1 calc R . .
C27 C 0.7464(7) 0.0849(5) 0.3466(7) 0.116(4) Uani 1 1 d . . .
H27A H 0.7584 0.0967 0.4054 0.174 Uiso 1 1 calc R . .
H27B H 0.7546 0.0311 0.3392 0.174 Uiso 1 1 calc R . .
H27C H 0.6842 0.0990 0.3217 0.174 Uiso 1 1 calc R . .
C28 C 0.9066(7) 0.1037(6) 0.3459(7) 0.114(4) Uani 1 1 d . . .
H28A H 0.9495 0.1389 0.3298 0.171 Uiso 1 1 calc R . .
H28B H 0.9181 0.0532 0.3273 0.171 Uiso 1 1 calc R . .
H28C H 0.9138 0.1038 0.4059 0.171 Uiso 1 1 calc R . .
C21 C 0.7100(5) 0.3843(4) 0.4390(5) 0.0485(19) Uani 1 1 d . . .
C22 C 0.7853(6) 0.4251(6) 0.4952(6) 0.100(4) Uani 1 1 d . . .
H22A H 0.8168 0.3904 0.5371 0.150 Uiso 1 1 calc R . .
H22B H 0.7601 0.4666 0.5218 0.150 Uiso 1 1 calc R . .
H22C H 0.8279 0.4447 0.4632 0.150 Uiso 1 1 calc R . .
C23 C 0.6527(6) 0.4414(5) 0.3873(6) 0.086(3) Uani 1 1 d . . .
H23A H 0.6902 0.4714 0.3579 0.129 Uiso 1 1 calc R . .
H23B H 0.6250 0.4742 0.4226 0.129 Uiso 1 1 calc R . .
H23C H 0.6053 0.4162 0.3476 0.129 Uiso 1 1 calc R . .
C24 C 0.6579(5) 0.3398(4) 0.4896(5) 0.061(2) Uani 1 1 d . . .
H24A H 0.6064 0.3157 0.4535 0.092 Uiso 1 1 calc R . .
H24B H 0.6359 0.3731 0.5281 0.092 Uiso 1 1 calc R . .
H24C H 0.6971 0.3014 0.5203 0.092 Uiso 1 1 calc R . .
C35 C 0.9944(5) 0.3500(4) 0.4278(5) 0.059(2) Uani 1 1 d . . .
H35A H 1.0555 0.3354 0.4205 0.071 Uiso 1 1 calc R . .
H35B H 0.9972 0.3583 0.4871 0.071 Uiso 1 1 calc R . .
C36 C 0.9667(5) 0.4215(4) 0.3818(4) 0.0427(17) Uani 1 1 d . . .
C37 C 1.0154(5) 0.4870(4) 0.3937(4) 0.052(2) Uani 1 1 d . . .
H37 H 1.0713 0.4888 0.4320 0.063 Uiso 1 1 calc R . .
C38 C 0.9827(5) 0.5495(4) 0.3500(5) 0.057(2) Uani 1 1 d . . .
H38 H 1.0159 0.5950 0.3574 0.069 Uiso 1 1 calc R . .
C39 C 0.9013(5) 0.5457(4) 0.2951(4) 0.0499(19) Uani 1 1 d . . .
H39 H 0.8767 0.5884 0.2644 0.060 Uiso 1 1 calc R . .
C40 C 0.8574(5) 0.4791(4) 0.2863(4) 0.0454(18) Uani 1 1 d . . .
H40 H 0.8019 0.4760 0.2476 0.054 Uiso 1 1 calc R . .
C29 C 0.7622(5) 0.3322(5) 0.1497(5) 0.063(2) Uani 1 1 d . . .
H29A H 0.7522 0.3809 0.1209 0.076 Uiso 1 1 calc R . .
H29B H 0.7187 0.2958 0.1189 0.076 Uiso 1 1 calc R . .
C30 C 0.8553(6) 0.3063(4) 0.1500(5) 0.055(2) Uani 1 1 d . . .
C31 C 0.8909(7) 0.2976(5) 0.0810(5) 0.075(3) Uani 1 1 d . . .
H31 H 0.8555 0.3075 0.0280 0.091 Uiso 1 1 calc R . .
C32 C 0.9781(9) 0.2744(5) 0.0901(7) 0.089(3) Uani 1 1 d . . .
H32 H 1.0031 0.2679 0.0425 0.107 Uiso 1 1 calc R . .
C33 C 1.0299(6) 0.2604(5) 0.1643(7) 0.075(3) Uani 1 1 d . . .
H33 H 1.0911 0.2455 0.1699 0.091 Uiso 1 1 calc R . .
C34 C 0.9898(5) 0.2687(4) 0.2349(5) 0.061(2) Uani 1 1 d . . .
H34 H 1.0242 0.2582 0.2882 0.073 Uiso 1 1 calc R . .
C104 C 0.3788(12) 0.4118(6) 0.4150(9) 0.209(9) Uani 1 1 d . . .
H10A H 0.3452 0.4226 0.4583 0.313 Uiso 1 1 calc R . .
H10B H 0.3894 0.4585 0.3875 0.313 Uiso 1 1 calc R . .
H10C H 0.4368 0.3886 0.4393 0.313 Uiso 1 1 calc R . .
C105 C 0.3553(15) 0.3789(7) 0.2828(8) 0.254(12) Uani 1 1 d . . .
H10D H 0.3038 0.3745 0.2366 0.380 Uiso 1 1 calc R . .
H10E H 0.4029 0.3440 0.2750 0.380 Uiso 1 1 calc R . .
H10F H 0.3786 0.4302 0.2856 0.380 Uiso 1 1 calc R . .
C103 C 0.2343(8) 0.3775(8) 0.3475(19) 0.369(19) Uani 1 1 d . . .
H10G H 0.1992 0.3416 0.3091 0.554 Uiso 1 1 calc R . .
H10H H 0.2222 0.4284 0.3261 0.554 Uiso 1 1 calc R . .
H10I H 0.2171 0.3734 0.4010 0.554 Uiso 1 1 calc R . .
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
O2 Ti1 O1 103.2(2) . . ?
O2 Ti1 O4 96.0(2) . . ?
O1 Ti1 O4 101.74(19) . . ?
O2 Ti1 O3 100.5(2) . . ?
O1 Ti1 O3 93.79(19) . . ?
O4 Ti1 O3 154.14(19) . . ?
O2 Ti1 N2 166.2(2) . . ?
O1 Ti1 N2 88.64(19) . . ?
O4 Ti1 N2 74.31(19) . . ?
O3 Ti1 N2 85.64(19) . . ?
O2 Ti1 N1 90.3(2) . . ?
O1 Ti1 N1 163.7(2) . . ?
O4 Ti1 N1 85.72(18) . . ?
O3 Ti1 N1 74.47(18) . . ?
N2 Ti1 N1 79.32(18) . . ?
O6 Ti2 O5 102.2(2) . . ?
O6 Ti2 O8 94.9(2) . . ?
O5 Ti2 O8 102.4(2) . . ?
O6 Ti2 O7 102.6(2) . . ?
O5 Ti2 O7 93.9(2) . . ?
O8 Ti2 O7 153.0(2) . . ?
O6 Ti2 N3 89.92(19) . . ?
O5 Ti2 N3 164.7(2) . . ?
O8 Ti2 N3 85.6(2) . . ?
O7 Ti2 N3 74.2(2) . . ?
O6 Ti2 N4 164.6(2) . . ?
O5 Ti2 N4 91.0(2) . . ?
O8 Ti2 N4 74.30(19) . . ?
O7 Ti2 N4 84.15(19) . . ?
N3 Ti2 N4 78.48(18) . . ?
C1 O1 Ti1 142.3(4) . . ?
C5 O2 Ti1 162.1(5) . . ?
C9 O3 Ti1 125.3(4) . . ?
C15 O4 Ti1 126.4(4) . . ?
C21 O5 Ti2 158.9(5) . . ?
C25 O6 Ti2 160.0(4) . . ?
C29 O7 Ti2 125.3(4) . . ?
C35 O8 Ti2 126.5(4) . . ?
C30 N3 C34 119.2(7) . . ?
C30 N3 Ti2 113.6(5) . . ?
C34 N3 Ti2 127.1(5) . . ?
C10 N1 C14 118.3(5) . . ?
C10 N1 Ti1 114.6(4) . . ?
C14 N1 Ti1 127.1(4) . . ?
C36 N4 C40 117.8(6) . . ?
C36 N4 Ti2 113.7(4) . . ?
C40 N4 Ti2 128.5(5) . . ?
C16 N2 C20 118.1(6) . . ?
C16 N2 Ti1 114.7(4) . . ?
C20 N2 Ti1 127.1(4) . . ?
O1 C1 C4 110.3(6) . . ?
O1 C1 C2 109.8(5) . . ?
C4 C1 C2 112.3(7) . . ?
O1 C1 C3 106.6(6) . . ?
C4 C1 C3 108.9(6) . . ?
C2 C1 C3 108.8(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C5 C105 113.4(7) . . ?
O2 C5 C103 109.6(8) . . ?
C105 C5 C103 109.5(14) . . ?
O2 C5 C104 110.8(8) . . ?
C105 C5 C104 103.7(12) . . ?
C103 C5 C104 109.6(14) . . ?
O3 C9 C10 112.2(5) . . ?
O3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 122.2(6) . . ?
N1 C10 C9 113.1(5) . . ?
C11 C10 C9 124.7(6) . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C13 121.8(6) . . ?
N1 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O4 C15 C16 111.0(5) . . ?
O4 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C17 122.1(7) . . ?
N2 C16 C15 113.4(6) . . ?
C17 C16 C15 124.4(6) . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.2(7) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N2 C20 C19 122.4(7) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O6 C25 C26 108.7(6) . . ?
O6 C25 C27 108.8(6) . . ?
C26 C25 C27 111.3(8) . . ?
O6 C25 C28 109.6(7) . . ?
C26 C25 C28 110.1(8) . . ?
C27 C25 C28 108.4(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C21 C23 110.9(6) . . ?
O5 C21 C24 109.0(6) . . ?
C23 C21 C24 112.1(6) . . ?
O5 C21 C22 108.1(6) . . ?
C23 C21 C22 107.7(7) . . ?
C24 C21 C22 109.1(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C35 C36 111.0(6) . . ?
O8 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O8 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N4 C36 C37 121.7(6) . . ?
N4 C36 C35 114.0(6) . . ?
C37 C36 C35 124.2(7) . . ?
C38 C37 C36 119.5(7) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 119.3(7) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 117.9(7) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
N4 C40 C39 123.8(7) . . ?
N4 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
O7 C29 C30 112.4(6) . . ?
O7 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
O7 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
N3 C30 C31 122.4(8) . . ?
N3 C30 C29 113.1(6) . . ?
C31 C30 C29 124.5(8) . . ?
C32 C31 C30 118.5(9) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C33 C32 C31 121.9(9) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 118.0(9) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
N3 C34 C33 120.0(8) . . ?
N3 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C5 C104 H10A 109.5 . . ?
C5 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C5 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C5 C105 H10D 109.5 . . ?
C5 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C5 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C5 C103 H10G 109.5 . . ?
C5 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C5 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 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
Ti1 O2 1.793(5) . ?
Ti1 O1 1.825(4) . ?
Ti1 O4 1.898(4) . ?
Ti1 O3 1.924(4) . ?
Ti1 N2 2.259(5) . ?
Ti1 N1 2.261(5) . ?
Ti2 O6 1.790(5) . ?
Ti2 O5 1.793(5) . ?
Ti2 O8 1.908(5) . ?
Ti2 O7 1.911(5) . ?
Ti2 N3 2.262(5) . ?
Ti2 N4 2.266(5) . ?
O1 C1 1.434(7) . ?
O2 C5 1.401(8) . ?
O3 C9 1.384(7) . ?
O4 C15 1.393(7) . ?
O5 C21 1.395(8) . ?
O6 C25 1.411(8) . ?
O7 C29 1.366(8) . ?
O8 C35 1.369(8) . ?
N3 C30 1.343(9) . ?
N3 C34 1.354(9) . ?
N1 C10 1.340(7) . ?
N1 C14 1.358(8) . ?
N4 C36 1.330(8) . ?
N4 C40 1.343(8) . ?
N2 C16 1.327(8) . ?
N2 C20 1.340(8) . ?
C1 C4 1.493(10) . ?
C1 C2 1.496(10) . ?
C1 C3 1.541(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 C105 1.405(14) . ?
C5 C103 1.413(13) . ?
C5 C104 1.433(14) . ?
C9 C10 1.498(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.366(8) . ?
C11 C12 1.378(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.498(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.379(9) . ?
C17 C18 1.361(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C25 C26 1.463(10) . ?
C25 C27 1.483(10) . ?
C25 C28 1.535(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 C23 1.492(10) . ?
C21 C24 1.494(9) . ?
C21 C22 1.505(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 C36 1.502(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.375(9) . ?
C37 C38 1.368(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.355(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C29 C30 1.482(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.372(10) . ?
C31 C32 1.361(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.344(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.435(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
