#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332346
loop_
_publ_author_name
'Mendiratta, Arjun'
'Cummins, Christopher C.'
'Cotton, F. Albert'
'Ibragimov, Sergey A.'
'Murillo, Carlos A.'
'Villagrán, Dino'
_publ_section_title
;
 A Diamagnetic Dititanium(III) Paddlewheel Complex with No Direct
 Metal−Metal Bond
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4328
_journal_page_last               4330
_journal_paper_doi               10.1021/ic0602650
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C68 H93.14 N6 O9 Ti2'
_chemical_formula_weight         1234.43
_chemical_name_common            (Ph(tBu)N)2Ti2(O2C(N(tBu)Ph)4
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.509(4)
_cell_angle_beta                 92.288(4)
_cell_angle_gamma                101.522(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6091(16)
_cell_length_b                   12.8553(18)
_cell_length_c                   24.358(3)
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3432.8(8)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24167
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0574
_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)+(0.0748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                7411
_reflns_number_total             11534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602650sup1.cif
_cod_data_source_block           04128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332346
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 0.56620(5) 0.58235(5) 0.45721(2) 0.02649(17) Uani 1 1 d . . .
O1 O 0.4237(2) 0.6501(2) 0.47776(10) 0.0447(7) Uani 1 1 d . . .
N1 N 0.2745(2) 0.6865(2) 0.53285(11) 0.0337(7) Uani 1 1 d . . .
C1 C 0.3553(3) 0.6239(3) 0.51404(15) 0.0352(8) Uani 1 1 d . . .
Ti2 Ti -0.04042(5) 0.50481(5) 0.06732(2) 0.02187(16) Uani 1 1 d . . .
O2 O 0.3572(2) 0.5414(2) 0.53392(11) 0.0447(7) Uani 1 1 d . . .
N2 N 0.3231(3) 0.2906(3) 0.36451(12) 0.0463(9) Uani 1 1 d . . .
C2 C 0.3873(3) 0.3706(3) 0.40982(14) 0.0358(9) Uani 1 1 d . . .
N3 N 0.6554(2) 0.6707(2) 0.41400(11) 0.0306(7) Uani 1 1 d . . .
O3 O 0.4479(2) 0.4573(2) 0.40132(10) 0.0430(6) Uani 1 1 d . . .
N4 N 0.2373(2) 0.3497(2) 0.03285(11) 0.0293(7) Uani 1 1 d . . .
C4 C 0.1561(3) 0.4143(3) 0.03451(14) 0.0302(8) Uani 1 1 d . . .
O4 O 0.6193(2) 0.6488(2) 0.54139(9) 0.0409(6) Uani 1 1 d . . .
O5 O 0.13448(19) 0.44700(19) -0.00925(9) 0.0335(6) Uani 1 1 d . . .
N5 N 0.2034(2) 0.7941(2) 0.05562(11) 0.0298(7) Uani 1 1 d . . .
C5 C 0.1257(3) 0.6941(3) 0.03796(14) 0.0281(8) Uani 1 1 d . . .
O6 O 0.10454(19) 0.4399(2) 0.07936(9) 0.0328(6) Uani 1 1 d . . .
N6 N -0.1101(2) 0.5149(2) 0.13805(10) 0.0273(6) Uani 1 1 d . . .
O7 O 0.07526(18) 0.65092(18) 0.07460(9) 0.0302(5) Uani 1 1 d . . .
O8 O -0.10845(18) 0.35036(18) 0.01584(8) 0.0281(5) Uani 1 1 d . . .
C11 C 0.2019(3) 0.6556(3) 0.57534(16) 0.0401(9) Uani 1 1 d . . .
C12 C 0.0839(3) 0.6081(3) 0.56202(19) 0.0524(11) Uani 1 1 d . . .
H12 H 0.0488 0.5955 0.5244 0.063 Uiso 1 1 calc R . .
C13 C 0.0154(4) 0.5782(4) 0.6036(3) 0.0750(16) Uani 1 1 d . . .
H13 H -0.0666 0.5469 0.5946 0.090 Uiso 1 1 calc R . .
C14 C 0.0677(6) 0.5946(5) 0.6578(3) 0.095(2) Uani 1 1 d . . .
H14 H 0.0215 0.5741 0.6863 0.114 Uiso 1 1 calc R . .
C15 C 0.1834(6) 0.6392(6) 0.6704(2) 0.101(2) Uani 1 1 d . . .
H15 H 0.2189 0.6485 0.7076 0.122 Uiso 1 1 calc R . .
C16 C 0.2517(4) 0.6721(4) 0.62977(18) 0.0642(13) Uani 1 1 d . . .
H16 H 0.3329 0.7060 0.6396 0.077 Uiso 1 1 calc R . .
C17 C 0.2654(3) 0.7857(3) 0.51222(15) 0.0391(9) Uani 1 1 d . . .
C18 C 0.1729(3) 0.8419(3) 0.54244(18) 0.0523(11) Uani 1 1 d . . .
H18A H 0.0959 0.7903 0.5344 0.078 Uiso 1 1 calc R . .
H18B H 0.1679 0.9065 0.5288 0.078 Uiso 1 1 calc R . .
H18C H 0.1953 0.8650 0.5836 0.078 Uiso 1 1 calc R . .
C19 C 0.2280(4) 0.7481(4) 0.44774(16) 0.0524(11) Uani 1 1 d . . .
H19A H 0.2888 0.7150 0.4278 0.079 Uiso 1 1 calc R . .
H19B H 0.2183 0.8118 0.4342 0.079 Uiso 1 1 calc R . .
H19C H 0.1530 0.6937 0.4403 0.079 Uiso 1 1 calc R . .
C21 C 0.2606(3) 0.1906(3) 0.37570(14) 0.0359(9) Uani 1 1 d . . .
C22 C 0.1397(4) 0.1707(3) 0.37865(16) 0.0476(10) Uani 1 1 d . . .
H22 H 0.0972 0.2248 0.3747 0.057 Uiso 1 1 calc R . .
C23 C 0.0803(4) 0.0725(4) 0.38737(17) 0.0507(11) Uani 1 1 d . . .
H23 H -0.0029 0.0590 0.3887 0.061 Uiso 1 1 calc R . .
C24 C 0.1404(4) -0.0054(4) 0.39411(18) 0.0560(11) Uani 1 1 d . . .
H24 H 0.0992 -0.0731 0.3997 0.067 Uiso 1 1 calc R . .
C25 C 0.2610(4) 0.0152(4) 0.3927(2) 0.0673(13) Uani 1 1 d . . .
H25 H 0.3036 -0.0378 0.3982 0.081 Uiso 1 1 calc R . .
C26 C 0.3204(4) 0.1126(4) 0.38326(17) 0.0517(11) Uani 1 1 d . . .
H26 H 0.4036 0.1258 0.3820 0.062 Uiso 1 1 calc R . .
C27 C 0.3261(4) 0.3012(4) 0.30396(15) 0.0476(10) Uani 1 1 d . . .
C28 C 0.2485(5) 0.1967(5) 0.26355(18) 0.094(2) Uani 1 1 d . . .
H28A H 0.2741 0.1318 0.2693 0.141 Uiso 1 1 calc R . .
H28B H 0.2560 0.1996 0.2240 0.141 Uiso 1 1 calc R . .
H28C H 0.1659 0.1922 0.2716 0.141 Uiso 1 1 calc R . .
C29 C 0.4516(4) 0.3098(4) 0.28677(17) 0.0624(13) Uani 1 1 d . . .
H29A H 0.5034 0.3752 0.3122 0.094 Uiso 1 1 calc R . .
H29B H 0.4527 0.3157 0.2474 0.094 Uiso 1 1 calc R . .
H29C H 0.4793 0.2440 0.2896 0.094 Uiso 1 1 calc R . .
C31 C 0.5840(3) 0.6926(3) 0.36981(15) 0.0399(9) Uani 1 1 d . . .
C32 C 0.5310(4) 0.7819(5) 0.3812(2) 0.0753(16) Uani 1 1 d . . .
H32 H 0.5418 0.8306 0.4184 0.090 Uiso 1 1 calc R . .
C33 C 0.4607(5) 0.8005(6) 0.3375(3) 0.109(3) Uani 1 1 d . . .
H33 H 0.4249 0.8623 0.3452 0.131 Uiso 1 1 calc R . .
C34 C 0.4438(5) 0.7293(7) 0.2838(3) 0.100(2) Uani 1 1 d . . .
H34 H 0.3959 0.7415 0.2545 0.121 Uiso 1 1 calc R . .
C35 C 0.4950(4) 0.6432(5) 0.2731(2) 0.0771(17) Uani 1 1 d . . .
H35 H 0.4831 0.5947 0.2358 0.093 Uiso 1 1 calc R . .
C36 C 0.5655(3) 0.6226(4) 0.31509(16) 0.0494(11) Uani 1 1 d . . .
H36 H 0.6009 0.5606 0.3063 0.059 Uiso 1 1 calc R . .
C37 C 0.7836(3) 0.7230(3) 0.42032(15) 0.0387(9) Uani 1 1 d . . .
C38 C 0.8018(4) 0.8476(4) 0.4435(2) 0.0818(16) Uani 1 1 d . . .
H38A H 0.7632 0.8773 0.4162 0.123 Uiso 1 1 calc R . .
H38B H 0.8865 0.8808 0.4492 0.123 Uiso 1 1 calc R . .
H38C H 0.7674 0.8645 0.4799 0.123 Uiso 1 1 calc R . .
C39 C 0.8450(3) 0.6770(4) 0.46219(18) 0.0589(13) Uani 1 1 d . . .
H39A H 0.8132 0.6958 0.4992 0.088 Uiso 1 1 calc R . .
H39B H 0.9300 0.7088 0.4666 0.088 Uiso 1 1 calc R . .
H39C H 0.8315 0.5968 0.4478 0.088 Uiso 1 1 calc R . .
C41 C 0.2942(3) 0.3216(3) -0.01930(13) 0.0299(8) Uani 1 1 d . . .
C42 C 0.2296(3) 0.2509(3) -0.06829(14) 0.0413(9) Uani 1 1 d . . .
H42 H 0.1480 0.2212 -0.0679 0.050 Uiso 1 1 calc R . .
C43 C 0.2843(4) 0.2237(4) -0.11766(16) 0.0574(12) Uani 1 1 d . . .
H43 H 0.2400 0.1765 -0.1515 0.069 Uiso 1 1 calc R . .
C44 C 0.4035(5) 0.2654(4) -0.11775(19) 0.0634(13) Uani 1 1 d . . .
H44 H 0.4414 0.2456 -0.1515 0.076 Uiso 1 1 calc R . .
C45 C 0.4678(4) 0.3356(4) -0.06910(19) 0.0569(12) Uani 1 1 d . . .
H45 H 0.5498 0.3641 -0.0693 0.068 Uiso 1 1 calc R . .
C46 C 0.4126(3) 0.3644(3) -0.01995(16) 0.0420(9) Uani 1 1 d . . .
H46 H 0.4565 0.4138 0.0134 0.050 Uiso 1 1 calc R . .
C47 C 0.2652(3) 0.3060(3) 0.08281(13) 0.0305(8) Uani 1 1 d . . .
C48 C 0.1515(3) 0.2364(3) 0.09631(17) 0.0476(10) Uani 1 1 d . . .
H48A H 0.0942 0.2828 0.1070 0.071 Uiso 1 1 calc R . .
H48B H 0.1696 0.2060 0.1279 0.071 Uiso 1 1 calc R . .
H48C H 0.1182 0.1762 0.0626 0.071 Uiso 1 1 calc R . .
C49 C 0.3517(3) 0.2300(3) 0.06770(16) 0.0408(9) Uani 1 1 d . . .
H49A H 0.3175 0.1691 0.0344 0.061 Uiso 1 1 calc R . .
H49B H 0.3672 0.2006 0.1000 0.061 Uiso 1 1 calc R . .
H49C H 0.4259 0.2716 0.0590 0.061 Uiso 1 1 calc R . .
C51 C 0.2360(3) 0.8507(3) 0.01225(13) 0.0315(8) Uani 1 1 d . . .
C52 C 0.3469(3) 0.8560(3) -0.00692(14) 0.0365(9) Uani 1 1 d . . .
H52 H 0.4011 0.8207 0.0075 0.044 Uiso 1 1 calc R . .
C53 C 0.3791(4) 0.9131(3) -0.04737(16) 0.0477(10) Uani 1 1 d . . .
H53 H 0.4558 0.9172 -0.0601 0.057 Uiso 1 1 calc R . .
C54 C 0.3020(4) 0.9633(3) -0.06907(16) 0.0536(12) Uani 1 1 d . . .
H54 H 0.3250 1.0024 -0.0966 0.064 Uiso 1 1 calc R . .
C55 C 0.1901(4) 0.9567(3) -0.05076(16) 0.0537(11) Uani 1 1 d . . .
H55 H 0.1355 0.9905 -0.0661 0.064 Uiso 1 1 calc R . .
C56 C 0.1575(3) 0.9005(3) -0.00974(15) 0.0401(9) Uani 1 1 d . . .
H56 H 0.0808 0.8967 0.0030 0.048 Uiso 1 1 calc R . .
C57 C 0.2254(3) 0.8581(3) 0.11780(14) 0.0369(9) Uani 1 1 d . . .
C58 C 0.3276(4) 0.9588(4) 0.12339(16) 0.0656(14) Uani 1 1 d . . .
H58A H 0.3984 0.9337 0.1101 0.098 Uiso 1 1 calc R . .
H58B H 0.3438 1.0013 0.1634 0.098 Uiso 1 1 calc R . .
H58C H 0.3052 1.0052 0.1002 0.098 Uiso 1 1 calc R . .
C59 C 0.1154(4) 0.8966(3) 0.13781(15) 0.0500(11) Uani 1 1 d . . .
H59A H 0.0950 0.9450 0.1154 0.075 Uiso 1 1 calc R . .
H59B H 0.1301 0.9369 0.1782 0.075 Uiso 1 1 calc R . .
H59C H 0.0499 0.8327 0.1328 0.075 Uiso 1 1 calc R . .
C61 C -0.0325(3) 0.5831(3) 0.18709(12) 0.0285(8) Uani 1 1 d . . .
C62 C 0.0529(3) 0.5434(3) 0.21176(14) 0.0379(9) Uani 1 1 d . . .
H62 H 0.0610 0.4699 0.1966 0.045 Uiso 1 1 calc R . .
C63 C 0.1278(3) 0.6118(4) 0.25922(16) 0.0478(10) Uani 1 1 d . . .
H63 H 0.1862 0.5841 0.2760 0.057 Uiso 1 1 calc R . .
C64 C 0.1174(3) 0.7174(4) 0.28140(15) 0.0480(11) Uani 1 1 d . . .
H64 H 0.1682 0.7628 0.3137 0.058 Uiso 1 1 calc R . .
C65 C 0.0336(3) 0.7586(3) 0.25717(15) 0.0444(10) Uani 1 1 d . . .
H65 H 0.0266 0.8324 0.2727 0.053 Uiso 1 1 calc R . .
C66 C -0.0408(3) 0.6920(3) 0.20994(14) 0.0364(9) Uani 1 1 d . . .
H66 H -0.0979 0.7210 0.1930 0.044 Uiso 1 1 calc R . .
C67 C -0.2234(3) 0.4472(3) 0.14908(14) 0.0384(9) Uani 1 1 d . . .
C68 C -0.2732(3) 0.5079(4) 0.20218(16) 0.0623(14) Uani 1 1 d . . .
H68A H -0.2164 0.5227 0.2355 0.093 Uiso 1 1 calc R . .
H68B H -0.3476 0.4622 0.2080 0.093 Uiso 1 1 calc R . .
H68C H -0.2874 0.5776 0.1970 0.093 Uiso 1 1 calc R . .
C69 C -0.3128(3) 0.4275(3) 0.09802(15) 0.0436(10) Uani 1 1 d . . .
H69A H -0.3258 0.4983 0.0939 0.065 Uiso 1 1 calc R . .
H69B H -0.3876 0.3824 0.1038 0.065 Uiso 1 1 calc R . .
H69C H -0.2825 0.3892 0.0635 0.065 Uiso 1 1 calc R . .
C110 C 0.3839(3) 0.8698(4) 0.52621(19) 0.0552(11) Uani 1 1 d . . .
H11A H 0.4023 0.8958 0.5676 0.083 Uiso 1 1 calc R . .
H11B H 0.3785 0.9323 0.5108 0.083 Uiso 1 1 calc R . .
H11C H 0.4464 0.8350 0.5092 0.083 Uiso 1 1 calc R . .
C210 C 0.2762(4) 0.4004(4) 0.29977(18) 0.0589(12) Uani 1 1 d . . .
H21A H 0.1963 0.3921 0.3122 0.088 Uiso 1 1 calc R . .
H21B H 0.2732 0.4051 0.2602 0.088 Uiso 1 1 calc R . .
H21C H 0.3269 0.4677 0.3242 0.088 Uiso 1 1 calc R . .
C310 C 0.8383(4) 0.6964(5) 0.36405(18) 0.0705(15) Uani 1 1 d . . .
H31A H 0.8273 0.6164 0.3495 0.106 Uiso 1 1 calc R . .
H31B H 0.9228 0.7302 0.3701 0.106 Uiso 1 1 calc R . .
H31C H 0.7999 0.7255 0.3364 0.106 Uiso 1 1 calc R . .
C410 C 0.3213(3) 0.4020(3) 0.13395(14) 0.0444(10) Uani 1 1 d . . .
H41A H 0.3929 0.4447 0.1236 0.067 Uiso 1 1 calc R . .
H41B H 0.3416 0.3734 0.1659 0.067 Uiso 1 1 calc R . .
H41C H 0.2652 0.4495 0.1451 0.067 Uiso 1 1 calc R . .
C510 C 0.2653(3) 0.7879(3) 0.15372(14) 0.0415(9) Uani 1 1 d . . .
H51A H 0.2004 0.7257 0.1532 0.062 Uiso 1 1 calc R . .
H51B H 0.2879 0.8327 0.1930 0.062 Uiso 1 1 calc R . .
H51C H 0.3331 0.7603 0.1381 0.062 Uiso 1 1 calc R . .
C610 C -0.2018(4) 0.3382(3) 0.15663(17) 0.0520(11) Uani 1 1 d . . .
H61A H -0.1720 0.2988 0.1222 0.078 Uiso 1 1 calc R . .
H61B H -0.2760 0.2933 0.1633 0.078 Uiso 1 1 calc R . .
H61C H -0.1434 0.3524 0.1893 0.078 Uiso 1 1 calc R . .
C1S C 0.4429(16) -0.0089(13) -0.2571(8) 0.184(8) Uani 0.570(10) 1 d PDU A 1
H1S1 H 0.5019 0.0232 -0.2793 0.276 Uiso 0.570(10) 1 calc PR A 1
H1S2 H 0.4485 -0.0850 -0.2596 0.276 Uiso 0.570(10) 1 calc PR A 1
H1S3 H 0.4574 0.0341 -0.2171 0.276 Uiso 0.570(10) 1 calc PR A 1
C2S C 0.330(3) -0.007(3) -0.2787(13) 0.192(8) Uani 0.570(10) 1 d PDU A 1
H2S1 H 0.3032 -0.0719 -0.3120 0.231 Uiso 0.570(10) 1 calc PR A 1
H2S2 H 0.3342 0.0596 -0.2922 0.231 Uiso 0.570(10) 1 calc PR A 1
O1S O 0.2454(11) -0.0095(15) -0.2387(6) 0.176(6) Uani 0.570(10) 1 d PDU A 1
C3S C 0.127(2) -0.052(3) -0.2529(11) 0.167(7) Uani 0.570(10) 1 d PDU A 1
H3S1 H 0.1159 -0.1095 -0.2896 0.201 Uiso 0.570(10) 1 calc PR A 1
H3S2 H 0.0885 0.0069 -0.2585 0.201 Uiso 0.570(10) 1 calc PR A 1
C4S C 0.0706(11) -0.0987(16) -0.2123(6) 0.173(8) Uani 0.570(10) 1 d PDU A 1
H4S1 H -0.0151 -0.1135 -0.2211 0.259 Uiso 0.570(10) 1 calc PR A 1
H4S2 H 0.0927 -0.0474 -0.1744 0.259 Uiso 0.570(10) 1 calc PR A 1
H4S3 H 0.0948 -0.1677 -0.2128 0.259 Uiso 0.570(10) 1 calc PR A 1
O1T O 0.2515(17) 0.0599(16) -0.2818(7) 0.181(6) Uani 0.430(10) 1 d PDU A 2
C1T C 0.342(3) 0.014(4) -0.2676(17) 0.161(8) Uani 0.430(10) 1 d PDU A 2
H1T1 H 0.4083 0.0718 -0.2444 0.193 Uiso 0.430(10) 1 calc PR A 2
H1T2 H 0.3725 -0.0265 -0.3021 0.193 Uiso 0.430(10) 1 calc PR A 2
C2T C 0.281(2) -0.067(3) -0.2315(14) 0.164(8) Uani 0.430(10) 1 d PDU A 2
H2T1 H 0.3061 -0.1381 -0.2433 0.196 Uiso 0.430(10) 1 calc PR A 2
H2T2 H 0.3068 -0.0343 -0.1904 0.196 Uiso 0.430(10) 1 calc PR A 2
C3T C 0.175(3) -0.082(2) -0.2397(13) 0.155(8) Uani 0.430(10) 1 d PDU A 2
H3T1 H 0.1356 -0.0938 -0.2057 0.186 Uiso 0.430(10) 1 calc PR A 2
H3T2 H 0.1428 -0.1455 -0.2728 0.186 Uiso 0.430(10) 1 calc PR A 2
C4T C 0.1589(19) 0.032(2) -0.2522(10) 0.140(6) Uani 0.430(10) 1 d PDU A 2
H4T1 H 0.0829 0.0212 -0.2750 0.169 Uiso 0.430(10) 1 calc PR A 2
H4T2 H 0.1614 0.0890 -0.2162 0.169 Uiso 0.430(10) 1 calc PR A 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
N3 Ti1 O2 111.75(11) . 2_666
N3 Ti1 O4 109.22(11) . .
O2 Ti1 O4 84.85(11) 2_666 .
N3 Ti1 O1 105.67(11) . .
O2 Ti1 O1 142.58(10) 2_666 .
O4 Ti1 O1 83.14(10) . .
N3 Ti1 O3 107.89(11) . .
O2 Ti1 O3 83.13(11) 2_666 .
O4 Ti1 O3 142.84(10) . .
O1 Ti1 O3 85.41(11) . .
C1 O1 Ti1 122.9(2) . .
C1 N1 C11 116.9(3) . .
C1 N1 C17 121.8(3) . .
C11 N1 C17 121.2(3) . .
O1 C1 O2 123.2(3) . .
O1 C1 N1 119.1(3) . .
O2 C1 N1 117.6(3) . .
N6 Ti2 O5 113.11(10) . 2_565
N6 Ti2 O7 107.40(10) . .
O5 Ti2 O7 84.33(9) 2_565 .
N6 Ti2 O8 107.32(10) . .
O5 Ti2 O8 83.64(9) 2_565 .
O7 Ti2 O8 145.25(8) . .
N6 Ti2 O6 103.12(10) . .
O5 Ti2 O6 143.70(9) 2_565 .
O7 Ti2 O6 87.18(9) . .
O8 Ti2 O6 83.56(9) . .
C1 O2 Ti1 150.3(2) . 2_666
C2 N2 C21 117.4(3) . .
C2 N2 C27 122.0(3) . .
C21 N2 C27 120.3(3) . .
O3 C2 O4 124.1(3) . 2_666
O3 C2 N2 119.4(3) . .
O4 C2 N2 116.5(3) 2_666 .
C31 N3 C37 115.9(3) . .
C31 N3 Ti1 113.6(2) . .
C37 N3 Ti1 130.4(2) . .
C2 O3 Ti1 128.8(2) . .
C4 N4 C41 117.9(3) . .
C4 N4 C47 121.6(3) . .
C41 N4 C47 120.5(3) . .
O6 C4 O5 121.8(3) . .
O6 C4 N4 119.4(3) . .
O5 C4 N4 118.8(3) . .
C2 O4 Ti1 143.1(2) 2_666 .
C4 O5 Ti2 158.6(2) . 2_565
C5 N5 C51 116.6(3) . .
C5 N5 C57 121.6(3) . .
C51 N5 C57 119.4(3) . .
O7 C5 O8 123.8(3) . 2_565
O7 C5 N5 119.5(3) . .
O8 C5 N5 116.7(3) 2_565 .
C4 O6 Ti2 113.2(2) . .
C61 N6 C67 117.1(2) . .
C61 N6 Ti2 113.88(19) . .
C67 N6 Ti2 128.1(2) . .
C5 O7 Ti2 132.3(2) . .
C5 O8 Ti2 135.9(2) 2_565 .
C12 C11 C16 119.3(4) . .
C12 C11 N1 121.1(3) . .
C16 C11 N1 119.6(4) . .
C11 C12 C13 120.2(5) . .
C14 C13 C12 119.4(5) . .
C15 C14 C13 120.3(5) . .
C14 C15 C16 120.7(5) . .
C11 C16 C15 120.0(5) . .
N1 C17 C18 110.2(3) . .
N1 C17 C110 110.0(3) . .
C18 C17 C110 107.4(3) . .
N1 C17 C19 108.8(3) . .
C18 C17 C19 108.9(3) . .
C110 C17 C19 111.6(3) . .
C26 C21 C22 118.7(4) . .
C26 C21 N2 120.3(3) . .
C22 C21 N2 121.0(3) . .
C23 C22 C21 120.3(4) . .
C24 C23 C22 120.5(4) . .
C23 C24 C25 119.4(4) . .
C24 C25 C26 120.3(4) . .
C21 C26 C25 120.8(4) . .
N2 C27 C29 109.9(3) . .
N2 C27 C210 109.0(3) . .
C29 C27 C210 112.4(4) . .
N2 C27 C28 108.9(3) . .
C29 C27 C28 107.6(4) . .
C210 C27 C28 109.0(4) . .
C32 C31 C36 118.6(4) . .
C32 C31 N3 121.0(4) . .
C36 C31 N3 120.4(4) . .
C31 C32 C33 119.8(5) . .
C34 C33 C32 120.2(5) . .
C35 C34 C33 119.8(5) . .
C34 C35 C36 121.6(5) . .
C31 C36 C35 120.1(5) . .
N3 C37 C39 107.7(3) . .
N3 C37 C310 111.8(3) . .
C39 C37 C310 108.2(4) . .
N3 C37 C38 110.1(3) . .
C39 C37 C38 109.5(4) . .
C310 C37 C38 109.6(4) . .
C46 C41 C42 119.9(3) . .
C46 C41 N4 120.0(3) . .
C42 C41 N4 120.1(3) . .
C43 C42 C41 119.9(4) . .
C44 C43 C42 119.9(4) . .
C45 C44 C43 120.3(4) . .
C44 C45 C46 119.8(4) . .
C41 C46 C45 120.2(4) . .
N4 C47 C49 110.4(3) . .
N4 C47 C410 109.7(3) . .
C49 C47 C410 108.8(3) . .
N4 C47 C48 109.2(3) . .
C49 C47 C48 107.0(3) . .
C410 C47 C48 111.9(3) . .
C56 C51 C52 119.5(3) . .
C56 C51 N5 120.4(3) . .
C52 C51 N5 120.1(3) . .
C51 C52 C53 119.9(4) . .
C54 C53 C52 120.9(4) . .
C53 C54 C55 119.5(4) . .
C54 C55 C56 120.0(4) . .
C51 C56 C55 120.2(4) . .
N5 C57 C59 110.0(3) . .
N5 C57 C510 110.2(3) . .
C59 C57 C510 111.6(3) . .
N5 C57 C58 107.9(3) . .
C59 C57 C58 109.6(4) . .
C510 C57 C58 107.4(3) . .
C62 C61 C66 118.5(3) . .
C62 C61 N6 121.2(3) . .
C66 C61 N6 120.2(3) . .
C61 C62 C63 120.1(4) . .
C64 C63 C62 120.6(4) . .
C63 C64 C65 120.2(4) . .
C64 C65 C66 119.9(4) . .
C65 C66 C61 120.8(3) . .
N6 C67 C69 107.7(3) . .
N6 C67 C610 109.3(3) . .
C69 C67 C610 110.6(3) . .
N6 C67 C68 111.3(3) . .
C69 C67 C68 108.0(3) . .
C610 C67 C68 109.8(3) . .
C1S C2S O1S 114(2) . .
C3S O1S C2S 124(2) . .
O1S C3S C4S 114.0(16) . .
C4T O1T C1T 109(2) . .
O1T C1T C2T 103.1(18) . .
C3T C2T C1T 109.1(17) . .
C2T C3T C4T 102.0(17) . .
O1T C4T C3T 104.6(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N3 1.920(3) .
Ti1 O2 2.022(3) 2_666
Ti1 O4 2.031(2) .
Ti1 O1 2.041(2) .
Ti1 O3 2.048(2) .
O1 C1 1.274(4) .
N1 C1 1.375(4) .
N1 C11 1.443(4) .
N1 C17 1.503(4) .
C1 O2 1.275(4) .
Ti2 N6 1.919(2) .
Ti2 O5 2.040(2) 2_565
Ti2 O7 2.042(2) .
Ti2 O8 2.046(2) .
Ti2 O6 2.064(2) .
O2 Ti1 2.022(3) 2_666
N2 C2 1.375(4) .
N2 C21 1.439(4) .
N2 C27 1.516(4) .
C2 O3 1.264(4) .
C2 O4 1.276(4) 2_666
N3 C31 1.449(4) .
N3 C37 1.491(4) .
N4 C4 1.371(4) .
N4 C41 1.453(4) .
N4 C47 1.511(4) .
C4 O6 1.269(4) .
C4 O5 1.273(4) .
O4 C2 1.276(4) 2_666
O5 Ti2 2.040(2) 2_565
N5 C5 1.372(4) .
N5 C51 1.447(4) .
N5 C57 1.515(4) .
C5 O7 1.267(4) .
C5 O8 1.281(4) 2_565
N6 C61 1.442(4) .
N6 C67 1.499(4) .
O8 C5 1.281(4) 2_565
C11 C12 1.373(5) .
C11 C16 1.373(5) .
C12 C13 1.393(6) .
C13 C14 1.379(8) .
C14 C15 1.341(8) .
C15 C16 1.388(6) .
C17 C18 1.525(5) .
C17 C110 1.536(5) .
C17 C19 1.540(5) .
C21 C26 1.371(5) .
C21 C22 1.384(5) .
C22 C23 1.384(6) .
C23 C24 1.366(6) .
C24 C25 1.376(6) .
C25 C26 1.381(6) .
C27 C29 1.522(6) .
C27 C210 1.526(6) .
C27 C28 1.539(6) .
C31 C32 1.381(6) .
C31 C36 1.390(5) .
C32 C33 1.413(7) .
C33 C34 1.376(9) .
C34 C35 1.333(8) .
C35 C36 1.394(6) .
C37 C39 1.519(5) .
C37 C310 1.523(5) .
C37 C38 1.527(6) .
C41 C46 1.377(5) .
C41 C42 1.387(5) .
C42 C43 1.382(5) .
C43 C44 1.381(6) .
C44 C45 1.378(6) .
C45 C46 1.384(5) .
C47 C49 1.530(5) .
C47 C410 1.530(5) .
C47 C48 1.537(5) .
C51 C56 1.377(5) .
C51 C52 1.382(5) .
C52 C53 1.390(5) .
C53 C54 1.364(6) .
C54 C55 1.384(6) .
C55 C56 1.395(5) .
C57 C59 1.515(5) .
C57 C510 1.524(5) .
C57 C58 1.545(5) .
C61 C62 1.383(5) .
C61 C66 1.396(5) .
C62 C63 1.403(5) .
C63 C64 1.362(6) .
C64 C65 1.375(5) .
C65 C66 1.391(5) .
C67 C69 1.524(5) .
C67 C610 1.525(6) .
C67 C68 1.533(5) .
C1S C2S 1.40(2) .
C2S O1S 1.41(3) .
O1S C3S 1.37(2) .
C3S C4S 1.40(2) .
O1T C4T 1.36(2) .
O1T C1T 1.38(3) .
C1T C2T 1.61(4) .
C2T C3T 1.22(3) .
C3T C4T 1.61(4) .
