#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:37:58 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041223.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_7041223
loop_
_publ_author_name
'Khalil, Georges'
'Orvain, Christophe'
'Fang, Lu'
'Barloy, Laurent'
'Chaumont, Alain'
'Gaiddon, Christian'
'Henry, Marc'
'Kyritsakas, Nathalie'
'Mobian, Pierre'
_publ_section_title
;
 Monomeric Ti(iv)-based complexes incorporating luminescent nitrogen
 ligands: synthesis, structural characterization, emission spectroscopy
 and cytotoxic activities.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19072
_journal_page_last               19085
_journal_paper_doi               10.1039/c6dt03477b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '4(C88 H58 N4 O4 Ti), C H Cl3, 4(H2 O)'
_chemical_formula_sum            'C353 H241 Cl3 N16 O20 Ti4'
_chemical_formula_weight         5360.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1l8r9x
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-28 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.479(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   21.6458(9)
_cell_length_b                   18.2186(10)
_cell_length_c                   19.9733(11)
_cell_measurement_reflns_used    19000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.54
_cell_volume                     7278.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0869
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19714
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.155
_diffrn_reflns_theta_min         1.512
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2787
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         2.194
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         19714
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1988P)²+0.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2751
_refine_ls_wR_factor_ref         0.3117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11199
_reflns_number_total             19714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03477b2.cif
_cod_data_source_block           e3348a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041221--7041224.cif.
;
_cod_original_cell_volume        7278.1(6)
_cod_database_code               7041223
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ti1 Ti 0.0000 0.76807(4) 0.2500 0.02736(19) Uani 1 2 d S T P
N1 N 0.00802(12) 0.66907(12) 0.31916(13) 0.0271(5) Uani 1 1 d . . .
C1 C 0.00610(14) 0.60254(14) 0.28924(15) 0.0262(6) Uani 1 1 d . . .
N2 N 0.01435(13) 0.53922(12) 0.32281(13) 0.0293(5) Uani 1 1 d . . .
C2 C 0.02811(16) 0.54085(15) 0.39408(17) 0.0325(6) Uani 1 1 d . . .
C3 C 0.03342(16) 0.60683(16) 0.43043(17) 0.0348(7) Uani 1 1 d . . .
H3 H 0.0446 0.6082 0.4813 0.042 Uiso 1 1 calc R U .
C4 C 0.02184(16) 0.67061(16) 0.38997(17) 0.0324(6) Uani 1 1 d . . .
H4 H 0.0238 0.7165 0.4133 0.039 Uiso 1 1 calc R U .
C5 C 0.03595(18) 0.46987(17) 0.43109(18) 0.0392(7) Uani 1 1 d . . .
H5 H 0.0550 0.4686 0.4825 0.047 Uiso 1 1 calc R U .
C6 C 0.01719(19) 0.40741(17) 0.39485(18) 0.0424(8) Uani 1 1 d . . .
H6 H -0.0002 0.4101 0.3435 0.051 Uiso 1 1 calc R U .
C7 C 0.0210(2) 0.33388(18) 0.42755(19) 0.0459(8) Uani 1 1 d . . .
C8 C -0.0364(2) 0.29138(19) 0.4082(2) 0.0511(9) Uani 1 1 d . . .
C9 C -0.0982(3) 0.3129(3) 0.3546(3) 0.0705(13) Uani 1 1 d . . .
H9 H -0.1017 0.3594 0.3320 0.085 Uiso 1 1 calc R U .
C10 C -0.1533(3) 0.2681(3) 0.3342(4) 0.0949(18) Uani 1 1 d . . .
H10 H -0.1938 0.2827 0.2964 0.114 Uiso 1 1 calc R U .
C11 C -0.1494(3) 0.2003(3) 0.3695(4) 0.096(2) Uani 1 1 d . . .
H11 H -0.1876 0.1694 0.3556 0.115 Uiso 1 1 calc R U .
C12 C -0.0932(3) 0.1793(3) 0.4219(3) 0.0772(15) Uani 1 1 d . . .
H12 H -0.0921 0.1340 0.4457 0.093 Uiso 1 1 calc R U .
C13 C -0.0358(2) 0.2221(2) 0.4428(2) 0.0575(11) Uani 1 1 d . . .
C14 C 0.0233(3) 0.2004(2) 0.4974(3) 0.0665(13) Uani 1 1 d . . .
H14 H 0.0237 0.1565 0.5232 0.080 Uiso 1 1 calc R U .
C15 C 0.0818(3) 0.2404(2) 0.5157(2) 0.0610(12) Uani 1 1 d . . .
C16 C 0.1430(3) 0.2163(3) 0.5706(3) 0.0833(16) Uani 1 1 d . . .
H16 H 0.1432 0.1734 0.5976 0.100 Uiso 1 1 calc R U .
C17 C 0.2002(4) 0.2534(4) 0.5846(4) 0.102(2) Uani 1 1 d . . .
H17 H 0.2400 0.2370 0.6223 0.122 Uiso 1 1 calc R U .
C18 C 0.2022(3) 0.3171(3) 0.5439(3) 0.0791(15) Uani 1 1 d . . .
H18 H 0.2435 0.3407 0.5517 0.095 Uiso 1 1 calc R U .
C19 C 0.1442(2) 0.3437(2) 0.4938(2) 0.0591(10) Uani 1 1 d . . .
H19 H 0.1453 0.3872 0.4681 0.071 Uiso 1 1 calc R U .
C20 C 0.0823(2) 0.30807(19) 0.4793(2) 0.0490(9) Uani 1 1 d . . .
C21 C -0.04526(18) 0.96269(17) 0.3472(2) 0.0419(8) Uani 1 1 d . . .
C22 C -0.0821(2) 0.9592(3) 0.2731(2) 0.0655(12) Uani 1 1 d . . .
H22 H -0.0616 0.9404 0.2422 0.079 Uiso 1 1 calc R U .
C23 C -0.1481(2) 0.9826(3) 0.2431(3) 0.0761(14) Uani 1 1 d . . .
H23 H -0.1718 0.9814 0.1921 0.091 Uiso 1 1 calc R U .
C24 C -0.1790(2) 1.0071(2) 0.2865(3) 0.0589(11) Uani 1 1 d . . .
H24 H -0.2235 1.0250 0.2660 0.071 Uiso 1 1 calc R U .
C25 C -0.1455(2) 1.0058(2) 0.3600(3) 0.0589(11) Uani 1 1 d . . .
H25 H -0.1679 1.0200 0.3906 0.071 Uiso 1 1 calc R U .
C26 C -0.0794(2) 0.98419(19) 0.3902(2) 0.0504(9) Uani 1 1 d . . .
H26 H -0.0569 0.9840 0.4414 0.060 Uiso 1 1 calc R U .
C27 C 0.02694(18) 0.94468(17) 0.37986(18) 0.0393(7) Uani 1 1 d . . .
O1 O 0.00677(11) 0.82626(11) 0.32813(12) 0.0334(5) Uani 1 1 d . . .
C28 C 0.05160(16) 0.87583(16) 0.37041(17) 0.0342(7) Uani 1 1 d . . .
C29 C 0.12017(17) 0.85885(18) 0.40581(18) 0.0390(7) Uani 1 1 d . . .
C30 C 0.16268(19) 0.9140(2) 0.4448(2) 0.0509(9) Uani 1 1 d . . .
H30 H 0.2092 0.9041 0.4673 0.061 Uiso 1 1 calc R U .
C31 C 0.1394(2) 0.9835(2) 0.4522(2) 0.0574(10) Uani 1 1 d . . .
H31 H 0.1696 1.0209 0.4781 0.069 Uiso 1 1 calc R U .
C32 C 0.0720(2) 0.99703(19) 0.4214(2) 0.0518(10) Uani 1 1 d . . .
H32 H 0.0556 1.0435 0.4286 0.062 Uiso 1 1 calc R U .
C33 C 0.14927(16) 0.78338(19) 0.40987(19) 0.0404(7) Uani 1 1 d . . .
C34 C 0.13729(15) 0.73735(17) 0.34949(17) 0.0337(6) Uani 1 1 d . . .
O2 O 0.09426(11) 0.75821(11) 0.28394(11) 0.0317(5) Uani 1 1 d . . .
C35 C 0.16984(16) 0.66873(18) 0.35880(19) 0.0388(7) Uani 1 1 d . . .
C36 C 0.21218(18) 0.6476(2) 0.4288(2) 0.0506(9) Uani 1 1 d . . .
H36 H 0.2346 0.6017 0.4355 0.061 Uiso 1 1 calc R U .
C37 C 0.2222(2) 0.6916(2) 0.4881(2) 0.0577(11) Uani 1 1 d . . .
H37 H 0.2501 0.6757 0.5353 0.069 Uiso 1 1 calc R U .
C38 C 0.19149(19) 0.7583(2) 0.4781(2) 0.0518(9) Uani 1 1 d . . .
H38 H 0.1991 0.7889 0.5190 0.062 Uiso 1 1 calc R U .
C39 C 0.16186(15) 0.61782(18) 0.2978(2) 0.0384(7) Uani 1 1 d . . .
C40 C 0.16409(17) 0.54179(19) 0.3095(2) 0.0484(9) Uani 1 1 d . . .
H40 H 0.1673 0.5235 0.3553 0.058 Uiso 1 1 calc R U .
C41 C 0.1616(2) 0.4930(2) 0.2554(3) 0.0624(12) Uani 1 1 d . . .
H41 H 0.1647 0.4417 0.2648 0.075 Uiso 1 1 calc R U .
C42 C 0.1549(2) 0.5178(2) 0.1894(3) 0.0636(12) Uani 1 1 d . . .
H42 H 0.1522 0.4841 0.1521 0.076 Uiso 1 1 calc R U .
C43 C 0.15183(19) 0.5931(2) 0.1758(2) 0.0544(10) Uani 1 1 d . . .
H43 H 0.1475 0.6108 0.1295 0.065 Uiso 1 1 calc R U .
C44 C 0.15513(17) 0.64186(19) 0.2300(2) 0.0421(8) Uani 1 1 d . . .
H44 H 0.1527 0.6931 0.2203 0.051 Uiso 1 1 calc R U .
Ti2 Ti 0.5000 0.26360(3) 0.7500 0.02541(18) Uani 1 2 d S T P
N3 N 0.50741(12) 0.16453(12) 0.68796(13) 0.0275(5) Uani 1 1 d . . .
C45 C 0.50705(14) 0.09760(14) 0.71630(15) 0.0257(6) Uani 1 1 d . . .
N4 N 0.51979(13) 0.03488(12) 0.69115(13) 0.0311(5) Uani 1 1 d . . .
C46 C 0.53525(17) 0.03871(16) 0.63206(17) 0.0353(7) Uani 1 1 d . . .
C47 C 0.53543(19) 0.10468(17) 0.59875(18) 0.0402(8) Uani 1 1 d . . .
H47 H 0.5453 0.1068 0.5563 0.048 Uiso 1 1 calc R U .
C48 C 0.52103(17) 0.16765(16) 0.62821(17) 0.0350(7) Uani 1 1 d . . .
H48 H 0.5208 0.2137 0.6058 0.042 Uiso 1 1 calc R U .
C49 C 0.55225(19) -0.02988(17) 0.60533(18) 0.0415(8) Uani 1 1 d . . .
H49 H 0.5664 -0.0272 0.5659 0.050 Uiso 1 1 calc R U .
C50 C 0.54928(19) -0.09525(17) 0.63221(19) 0.0443(8) Uani 1 1 d . . .
H50 H 0.5378 -0.0976 0.6735 0.053 Uiso 1 1 calc R U .
C51 C 0.5626(2) -0.16527(17) 0.60261(19) 0.0453(8) Uani 1 1 d . . .
C52 C 0.5073(2) -0.21181(17) 0.56889(18) 0.0448(8) Uani 1 1 d . . .
C53 C 0.4419(2) -0.1937(2) 0.5615(2) 0.0580(11) Uani 1 1 d . . .
H53 H 0.4343 -0.1485 0.5808 0.070 Uiso 1 1 calc R U .
C54 C 0.3885(3) -0.2396(3) 0.5269(3) 0.0723(13) Uani 1 1 d . . .
H54 H 0.3447 -0.2254 0.5218 0.087 Uiso 1 1 calc R U .
C55 C 0.3992(3) -0.3081(3) 0.4991(3) 0.0802(16) Uani 1 1 d . . .
H55 H 0.3628 -0.3407 0.4770 0.096 Uiso 1 1 calc R U .
C56 C 0.4618(3) -0.3268(2) 0.5041(2) 0.0701(14) Uani 1 1 d . . .
H56 H 0.4682 -0.3722 0.4844 0.084 Uiso 1 1 calc R U .
C57 C 0.5180(2) -0.27997(19) 0.5382(2) 0.0548(10) Uani 1 1 d . . .
C58 C 0.5807(3) -0.2973(2) 0.5408(3) 0.0703(13) Uani 1 1 d . . .
H58 H 0.5866 -0.3413 0.5184 0.084 Uiso 1 1 calc R U .
C59 C 0.6351(3) -0.2530(3) 0.5747(3) 0.0712(14) Uani 1 1 d . . .
C60 C 0.6980(4) -0.2714(3) 0.5771(4) 0.111(2) Uani 1 1 d . . .
H60 H 0.7029 -0.3145 0.5528 0.133 Uiso 1 1 calc R U .
C61 C 0.7545(4) -0.2289(4) 0.6139(5) 0.130(3) Uani 1 1 d . . .
H61 H 0.7971 -0.2429 0.6149 0.156 Uiso 1 1 calc R U .
C62 C 0.7468(3) -0.1629(3) 0.6505(4) 0.0924(18) Uani 1 1 d . . .
H62 H 0.7849 -0.1344 0.6779 0.111 Uiso 1 1 calc R U .
C63 C 0.6858(2) -0.1423(3) 0.6455(3) 0.0712(13) Uani 1 1 d . . .
H63 H 0.6816 -0.0978 0.6682 0.085 Uiso 1 1 calc R U .
C64 C 0.6254(2) -0.1849(2) 0.6069(2) 0.0609(11) Uani 1 1 d . . .
C65 C 0.55177(16) 0.45551(15) 0.88790(17) 0.0320(6) Uani 1 1 d . . .
C66 C 0.59178(19) 0.4433(2) 0.8482(2) 0.0472(9) Uani 1 1 d . . .
H66 H 0.5719 0.4251 0.8000 0.057 Uiso 1 1 calc R U .
C67 C 0.6592(2) 0.4572(2) 0.8775(2) 0.0608(11) Uani 1 1 d . . .
H67 H 0.6858 0.4479 0.8499 0.073 Uiso 1 1 calc R U .
C68 C 0.6889(2) 0.4848(2) 0.9478(2) 0.0578(11) Uani 1 1 d . . .
H68 H 0.7355 0.4950 0.9679 0.069 Uiso 1 1 calc R U .
C69 C 0.6509(2) 0.4972(2) 0.9878(2) 0.0512(9) Uani 1 1 d . . .
H69 H 0.6710 0.5156 1.0358 0.061 Uiso 1 1 calc R U .
C70 C 0.58270(18) 0.48284(17) 0.95787(19) 0.0418(8) Uani 1 1 d . . .
H70 H 0.5566 0.4919 0.9859 0.050 Uiso 1 1 calc R U .
C71 C 0.47846(16) 0.44128(15) 0.85790(16) 0.0323(7) Uani 1 1 d . . .
C72 C 0.45162(15) 0.37267(14) 0.82843(15) 0.0271(6) Uani 1 1 d . . .
O3 O 0.49483(10) 0.32087(10) 0.82407(11) 0.0304(4) Uani 1 1 d . . .
C73 C 0.38316(16) 0.35786(16) 0.80690(16) 0.0323(6) Uani 1 1 d . . .
C74 C 0.34142(18) 0.41534(17) 0.81009(19) 0.0383(7) Uani 1 1 d . . .
H74 H 0.2947 0.4071 0.7945 0.046 Uiso 1 1 calc R U .
C75 C 0.36743(18) 0.48436(18) 0.8358(2) 0.0437(8) Uani 1 1 d . . .
H75 H 0.3382 0.5232 0.8359 0.052 Uiso 1 1 calc R U .
C76 C 0.43491(18) 0.49654(17) 0.86085(18) 0.0392(8) Uani 1 1 d . . .
H76 H 0.4523 0.5431 0.8805 0.047 Uiso 1 1 calc R U .
C77 C 0.35180(16) 0.28374(17) 0.78667(17) 0.0343(7) Uani 1 1 d . . .
C78 C 0.36293(15) 0.23622(16) 0.73656(17) 0.0321(6) Uani 1 1 d . . .
O4 O 0.40631(11) 0.25521(11) 0.70589(11) 0.0305(4) Uani 1 1 d . . .
C79 C 0.32956(16) 0.16732(17) 0.71842(19) 0.0383(7) Uani 1 1 d . . .
C80 C 0.28608(18) 0.14853(19) 0.7525(2) 0.0486(9) Uani 1 1 d . . .
H80 H 0.2632 0.1029 0.7411 0.058 Uiso 1 1 calc R U .
C81 C 0.2753(2) 0.1940(2) 0.8019(2) 0.0520(9) Uani 1 1 d . . .
H81 H 0.2460 0.1795 0.8247 0.062 Uiso 1 1 calc R U .
C82 C 0.30763(18) 0.26085(19) 0.8180(2) 0.0440(8) Uani 1 1 d . . .
H82 H 0.2994 0.2923 0.8517 0.053 Uiso 1 1 calc R U .
C83 C 0.33748(16) 0.11623(18) 0.6644(2) 0.0409(8) Uani 1 1 d . . .
C84 C 0.34349(19) 0.1408(2) 0.6009(2) 0.0520(9) Uani 1 1 d . . .
H84 H 0.3455 0.1920 0.5928 0.062 Uiso 1 1 calc R U .
C85 C 0.3466(2) 0.0913(3) 0.5495(3) 0.0648(12) Uani 1 1 d . . .
H85 H 0.3498 0.1087 0.5062 0.078 Uiso 1 1 calc R U .
C86 C 0.3449(3) 0.0164(3) 0.5614(3) 0.0786(15) Uani 1 1 d . . .
H86 H 0.3467 -0.0176 0.5261 0.094 Uiso 1 1 calc R U .
C87 C 0.3406(2) -0.0081(2) 0.6241(3) 0.0708(14) Uani 1 1 d . . .
H87 H 0.3403 -0.0594 0.6328 0.085 Uiso 1 1 calc R U .
C88 C 0.33668(19) 0.04103(19) 0.6751(3) 0.0538(10) Uani 1 1 d . . .
H88 H 0.3334 0.0230 0.7182 0.065 Uiso 1 1 calc R U .
C90 C 1.0000 0.1925(5) 0.2500 0.100 Uani 0.5 2 d DS T P
Cl1 Cl 1.0513(4) 0.1358(5) 0.2422(8) 0.219(7) Uani 0.25 1 d D . P
Cl2 Cl 0.9315(3) 0.1863(4) 0.1741(3) 0.118(3) Uani 0.25 1 d D . P
Cl3 Cl 1.0256(2) 0.2770(3) 0.2638(3) 0.118(3) Uani 0.25 1 d D . P
O5 O 0.3394(3) 0.7777(3) 0.6913(3) 0.0698(17) Uani 0.5 1 d . . P
O6 O 0.4076(4) 0.6394(3) 0.6700(5) 0.105(3) Uani 0.5 1 d . . P
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'
Cl Cl 0.1484 0.1585 '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
O1 Ti1 O1 109.88(13) 2 .
O1 Ti1 O2 91.46(9) 2 2
O1 Ti1 O2 94.79(9) . 2
O1 Ti1 O2 94.78(9) 2 .
O1 Ti1 O2 91.46(9) . .
O2 Ti1 O2 169.13(12) 2 .
O1 Ti1 N1 161.32(9) 2 .
O1 Ti1 N1 88.77(9) . .
O2 Ti1 N1 87.89(9) 2 .
O2 Ti1 N1 83.34(9) . .
O1 Ti1 N1 88.77(9) 2 2
O1 Ti1 N1 161.32(9) . 2
O2 Ti1 N1 83.34(9) 2 2
O2 Ti1 N1 87.89(9) . 2
N1 Ti1 N1 72.60(12) . 2
C4 N1 C1 116.6(2) . .
C4 N1 Ti1 124.94(18) . .
C1 N1 Ti1 118.04(18) . .
N2 C1 N1 126.2(3) . .
N2 C1 C1 118.26(16) . 2
N1 C1 C1 115.55(16) . 2
C1 N2 C2 117.1(2) . .
N2 C2 C3 121.1(3) . .
N2 C2 C5 116.9(3) . .
C3 C2 C5 122.0(3) . .
C4 C3 C2 117.5(3) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
N1 C4 C3 121.4(3) . .
N1 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C6 C5 C2 121.9(3) . .
C6 C5 H5 119.0 . .
C2 C5 H5 119.0 . .
C5 C6 C7 125.6(3) . .
C5 C6 H6 117.2 . .
C7 C6 H6 117.2 . .
C8 C7 C20 120.5(3) . .
C8 C7 C6 119.3(3) . .
C20 C7 C6 120.1(3) . .
C7 C8 C9 122.9(4) . .
C7 C8 C13 120.9(4) . .
C9 C8 C13 116.1(4) . .
C10 C9 C8 121.6(5) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 119.6(6) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 120.7(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 121.5(5) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 121.8(4) . .
C14 C13 C8 117.8(4) . .
C12 C13 C8 120.4(5) . .
C13 C14 C15 122.3(4) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C16 121.9(4) . .
C14 C15 C20 120.1(4) . .
C16 C15 C20 118.0(5) . .
C17 C16 C15 121.1(5) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 121.1(5) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C19 C18 C17 119.2(5) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 121.5(5) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C7 C20 C19 123.2(3) . .
C7 C20 C15 118.0(4) . .
C19 C20 C15 118.7(4) . .
C26 C21 C22 116.7(4) . .
C26 C21 C27 120.8(3) . .
C22 C21 C27 122.6(3) . .
C21 C22 C23 121.5(4) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C22 120.1(5) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 119.5(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 120.8(4) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C21 121.2(4) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
C32 C27 C28 118.5(3) . .
C32 C27 C21 119.5(3) . .
C28 C27 C21 122.0(3) . .
C28 O1 Ti1 135.6(2) . .
O1 C28 C27 117.4(3) . .
O1 C28 C29 122.0(3) . .
C27 C28 C29 120.6(3) . .
C30 C29 C28 117.9(3) . .
C30 C29 C33 117.3(3) . .
C28 C29 C33 124.5(3) . .
C29 C30 C31 122.0(4) . .
C29 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C32 C31 C30 118.9(3) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C27 121.9(3) . .
C31 C32 H32 119.1 . .
C27 C32 H32 119.1 . .
C38 C33 C34 118.6(3) . .
C38 C33 C29 117.2(3) . .
C34 C33 C29 124.2(3) . .
O2 C34 C33 120.0(3) . .
O2 C34 C35 120.4(3) . .
C33 C34 C35 119.7(3) . .
C34 O2 Ti1 128.9(2) . .
C36 C35 C34 118.5(3) . .
C36 C35 C39 118.2(3) . .
C34 C35 C39 123.3(3) . .
C37 C36 C35 121.8(3) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C38 C37 C36 119.0(4) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C37 C38 C33 122.4(4) . .
C37 C38 H38 118.8 . .
C33 C38 H38 118.8 . .
C44 C39 C40 117.5(3) . .
C44 C39 C35 122.9(3) . .
C40 C39 C35 119.6(3) . .
C41 C40 C39 121.0(4) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C42 C41 C40 120.3(4) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 120.0(4) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 119.7(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C39 C44 C43 121.4(3) . .
C39 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
O3 Ti2 O3 111.27(13) 2_656 .
O3 Ti2 O4 93.17(9) 2_656 .
O3 Ti2 O4 92.08(9) . .
O3 Ti2 O4 92.08(9) 2_656 2_656
O3 Ti2 O4 93.17(9) . 2_656
O4 Ti2 O4 170.69(12) . 2_656
O3 Ti2 N3 88.45(8) 2_656 .
O3 Ti2 N3 160.23(9) . .
O4 Ti2 N3 88.15(9) . .
O4 Ti2 N3 84.31(9) 2_656 .
O3 Ti2 N3 160.23(9) 2_656 2_656
O3 Ti2 N3 88.44(8) . 2_656
O4 Ti2 N3 84.31(9) . 2_656
O4 Ti2 N3 88.15(9) 2_656 2_656
N3 Ti2 N3 71.90(12) . 2_656
C48 N3 C45 116.9(2) . .
C48 N3 Ti2 123.34(18) . .
C45 N3 Ti2 119.12(18) . .
N4 C45 N3 126.1(2) . .
N4 C45 C45 119.27(16) . 2_656
N3 C45 C45 114.59(15) . 2_656
C45 N4 C46 116.6(2) . .
N4 C46 C47 121.2(3) . .
N4 C46 C49 117.3(3) . .
C47 C46 C49 121.6(3) . .
C46 C47 C48 118.6(3) . .
C46 C47 H47 120.7 . .
C48 C47 H47 120.7 . .
N3 C48 C47 120.6(3) . .
N3 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C50 C49 C46 124.5(3) . .
C50 C49 H49 117.8 . .
C46 C49 H49 117.8 . .
C49 C50 C51 124.7(3) . .
C49 C50 H50 117.7 . .
C51 C50 H50 117.7 . .
C64 C51 C52 120.7(3) . .
C64 C51 C50 122.6(4) . .
C52 C51 C50 116.7(3) . .
C53 C52 C51 123.1(3) . .
C53 C52 C57 118.4(4) . .
C51 C52 C57 118.5(4) . .
C54 C53 C52 122.0(4) . .
C54 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C53 C54 C55 119.8(5) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C56 C55 C54 119.8(5) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C55 C56 C57 121.9(4) . .
C55 C56 H56 119.1 . .
C57 C56 H56 119.1 . .
C58 C57 C56 122.0(4) . .
C58 C57 C52 119.9(4) . .
C56 C57 C52 118.1(4) . .
C59 C58 C57 122.1(4) . .
C59 C58 H58 119.0 . .
C57 C58 H58 119.0 . .
C58 C59 C60 121.3(4) . .
C58 C59 C64 118.7(4) . .
C60 C59 C64 119.9(5) . .
C59 C60 C61 122.3(5) . .
C59 C60 H60 118.9 . .
C61 C60 H60 118.9 . .
C60 C61 C62 118.8(6) . .
C60 C61 H61 120.6 . .
C62 C61 H61 120.6 . .
C63 C62 C61 119.6(6) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C62 C63 C64 123.2(4) . .
C62 C63 H63 118.4 . .
C64 C63 H63 118.4 . .
C51 C64 C59 120.1(4) . .
C51 C64 C63 123.8(3) . .
C59 C64 C63 116.0(4) . .
C70 C65 C66 117.6(3) . .
C70 C65 C71 119.8(3) . .
C66 C65 C71 122.7(3) . .
C67 C66 C65 121.1(3) . .
C67 C66 H66 119.4 . .
C65 C66 H66 119.4 . .
C66 C67 C68 120.0(4) . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C69 C68 C67 119.9(4) . .
C69 C68 H68 120.0 . .
C67 C68 H68 120.0 . .
C68 C69 C70 119.8(3) . .
C68 C69 H69 120.1 . .
C70 C69 H69 120.1 . .
C69 C70 C65 121.6(3) . .
C69 C70 H70 119.2 . .
C65 C70 H70 119.2 . .
C76 C71 C72 118.7(3) . .
C76 C71 C65 119.4(3) . .
C72 C71 C65 121.9(3) . .
O3 C72 C73 121.4(2) . .
O3 C72 C71 117.4(3) . .
C73 C72 C71 121.2(3) . .
C72 O3 Ti2 134.37(19) . .
C74 C73 C72 117.8(3) . .
C74 C73 C77 117.0(3) . .
C72 C73 C77 125.0(3) . .
C75 C74 C73 121.0(3) . .
C75 C74 H74 119.5 . .
C73 C74 H74 119.5 . .
C76 C75 C74 120.4(3) . .
C76 C75 H75 119.8 . .
C74 C75 H75 119.8 . .
C75 C76 C71 120.7(3) . .
C75 C76 H76 119.6 . .
C71 C76 H76 119.6 . .
C82 C77 C78 117.9(3) . .
C82 C77 C73 117.9(3) . .
C78 C77 C73 124.2(3) . .
O4 C78 C77 120.1(3) . .
O4 C78 C79 119.0(3) . .
C77 C78 C79 120.9(3) . .
C78 O4 Ti2 128.39(19) . .
C80 C79 C78 117.5(3) . .
C80 C79 C83 119.1(3) . .
C78 C79 C83 123.3(3) . .
C81 C80 C79 122.1(3) . .
C81 C80 H80 118.9 . .
C79 C80 H80 118.9 . .
C80 C81 C82 119.3(3) . .
C80 C81 H81 120.4 . .
C82 C81 H81 120.4 . .
C81 C82 C77 122.2(3) . .
C81 C82 H82 118.9 . .
C77 C82 H82 118.9 . .
C88 C83 C84 117.9(4) . .
C88 C83 C79 119.7(3) . .
C84 C83 C79 122.4(3) . .
C85 C84 C83 120.7(4) . .
C85 C84 H84 119.6 . .
C83 C84 H84 119.6 . .
C84 C85 C86 120.1(5) . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C87 C86 C85 119.6(4) . .
C87 C86 H86 120.2 . .
C85 C86 H86 120.2 . .
C86 C87 C88 120.5(4) . .
C86 C87 H87 119.7 . .
C88 C87 H87 119.7 . .
C87 C88 C83 121.2(4) . .
C87 C88 H88 119.4 . .
C83 C88 H88 119.4 . .
Cl1 C90 Cl1 97.6(11) . 2_755
Cl1 C90 Cl3 144.8(7) . 2_755
Cl1 C90 Cl3 115.7(4) 2_755 2_755
Cl1 C90 Cl3 115.7(4) . .
Cl1 C90 Cl3 144.8(7) 2_755 .
Cl3 C90 Cl3 37.0(4) 2_755 .
Cl1 C90 Cl2 106.4(5) . .
Cl1 C90 Cl2 68.2(5) 2_755 .
Cl3 C90 Cl2 77.4(4) 2_755 .
Cl3 C90 Cl2 110.2(5) . .
Cl1 C90 Cl2 68.2(5) . 2_755
Cl1 C90 Cl2 106.4(5) 2_755 2_755
Cl3 C90 Cl2 110.2(5) 2_755 2_755
Cl3 C90 Cl2 77.4(4) . 2_755
Cl2 C90 Cl2 172.3(8) . 2_755
C90 Cl1 Cl2 58.6(4) . 2_755
C90 Cl1 Cl1 41.2(5) . 2_755
Cl2 Cl1 Cl1 75.6(8) 2_755 2_755
C90 Cl2 Cl1 53.2(3) . 2_755
C90 Cl2 Cl3 50.3(4) . 2_755
Cl1 Cl2 Cl3 88.1(5) 2_755 2_755
Cl3 Cl3 C90 71.5(2) 2_755 .
Cl3 Cl3 Cl2 117.8(4) 2_755 2_755
C90 Cl3 Cl2 52.3(2) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.845(2) 2
Ti1 O1 1.845(2) .
Ti1 O2 1.897(2) 2
Ti1 O2 1.897(2) .
Ti1 N1 2.238(2) .
Ti1 N1 2.238(2) 2
N1 C4 1.329(4) .
N1 C1 1.345(3) .
C1 N2 1.312(3) .
C1 C1 1.487(6) 2
N2 C2 1.339(4) .
C2 C3 1.386(4) .
C2 C5 1.467(4) .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.326(5) .
C5 H5 0.9500 .
C6 C7 1.479(4) .
C6 H6 0.9500 .
C7 C8 1.389(5) .
C7 C20 1.415(5) .
C8 C9 1.412(6) .
C8 C13 1.435(5) .
C9 C10 1.371(7) .
C9 H9 0.9500 .
C10 C11 1.409(9) .
C10 H10 0.9500 .
C11 C12 1.321(8) .
C11 H11 0.9500 .
C12 C13 1.389(7) .
C12 H12 0.9500 .
C13 C14 1.384(7) .
C14 C15 1.384(7) .
C14 H14 0.9500 .
C15 C16 1.427(7) .
C15 C20 1.435(5) .
C16 C17 1.342(9) .
C16 H16 0.9500 .
C17 C18 1.428(8) .
C17 H17 0.9500 .
C18 C19 1.360(6) .
C18 H18 0.9500 .
C19 C20 1.415(6) .
C19 H19 0.9500 .
C21 C26 1.387(5) .
C21 C22 1.389(6) .
C21 C27 1.482(5) .
C22 C23 1.389(6) .
C22 H22 0.9500 .
C23 C24 1.357(7) .
C23 H23 0.9500 .
C24 C25 1.365(6) .
C24 H24 0.9500 .
C25 C26 1.380(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.389(5) .
C27 C28 1.404(4) .
O1 C28 1.358(4) .
C28 C29 1.413(5) .
C29 C30 1.384(5) .
C29 C33 1.502(5) .
C30 C31 1.392(6) .
C30 H30 0.9500 .
C31 C32 1.371(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.396(5) .
C33 C34 1.409(5) .
C34 O2 1.339(4) .
C34 C35 1.412(4) .
C35 C36 1.401(5) .
C35 C39 1.487(5) .
C36 C37 1.378(6) .
C36 H36 0.9500 .
C37 C38 1.363(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.377(5) .
C39 C40 1.403(5) .
C40 C41 1.385(6) .
C40 H40 0.9500 .
C41 C42 1.347(7) .
C41 H41 0.9500 .
C42 C43 1.395(6) .
C42 H42 0.9500 .
C43 C44 1.380(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
Ti2 O3 1.848(2) 2_656
Ti2 O3 1.8484(19) .
Ti2 O4 1.883(2) .
Ti2 O4 1.883(2) 2_656
Ti2 N3 2.230(2) .
Ti2 N3 2.230(2) 2_656
N3 C48 1.335(4) .
N3 C45 1.346(3) .
C45 N4 1.319(3) .
C45 C45 1.490(5) 2_656
N4 C46 1.346(4) .
C46 C47 1.375(4) .
C46 C49 1.460(4) .
C47 C48 1.378(4) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.318(5) .
C49 H49 0.9500 .
C50 C51 1.480(4) .
C50 H50 0.9500 .
C51 C64 1.377(6) .
C51 C52 1.410(5) .
C52 C53 1.405(6) .
C52 C57 1.442(5) .
C53 C54 1.379(6) .
C53 H53 0.9500 .
C54 C55 1.421(7) .
C54 H54 0.9500 .
C55 C56 1.363(7) .
C55 H55 0.9500 .
C56 C57 1.427(6) .
C56 H56 0.9500 .
C57 C58 1.375(7) .
C58 C59 1.373(7) .
C58 H58 0.9500 .
C59 C60 1.387(8) .
C59 C64 1.447(5) .
C60 C61 1.395(10) .
C60 H60 0.9500 .
C61 C62 1.449(8) .
C61 H61 0.9500 .
C62 C63 1.340(7) .
C62 H62 0.9500 .
C63 C64 1.461(6) .
C63 H63 0.9500 .
C65 C70 1.391(4) .
C65 C66 1.398(5) .
C65 C71 1.489(5) .
C66 C67 1.373(6) .
C66 H66 0.9500 .
C67 C68 1.397(6) .
C67 H67 0.9500 .
C68 C69 1.366(6) .
C68 H68 0.9500 .
C69 C70 1.389(5) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C76 1.396(4) .
C71 C72 1.409(4) .
C72 O3 1.355(3) .
C72 C73 1.402(4) .
C73 C74 1.400(4) .
C73 C77 1.496(4) .
C74 C75 1.393(5) .
C74 H74 0.9500 .
C75 C76 1.369(5) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C82 1.392(5) .
C77 C78 1.412(4) .
C78 O4 1.348(4) .
C78 C79 1.424(4) .
C79 C80 1.398(5) .
C79 C83 1.484(5) .
C80 C81 1.375(5) .
C80 H80 0.9500 .
C81 C82 1.380(5) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C88 1.388(5) .
C83 C84 1.397(5) .
C84 C85 1.387(5) .
C84 H84 0.9500 .
C85 C86 1.389(7) .
C85 H85 0.9500 .
C86 C87 1.367(8) .
C86 H86 0.9500 .
C87 C88 1.382(6) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C90 Cl1 1.566(7) .
C90 Cl1 1.566(7) 2_755
C90 Cl3 1.624(8) 2_755
C90 Cl3 1.625(8) .
C90 Cl2 1.670(5) .
C90 Cl2 1.670(5) 2_755
Cl1 Cl2 1.816(14) 2_755
Cl1 Cl1 2.36(2) 2_755
Cl2 Cl1 1.816(14) 2_755
Cl2 Cl3 2.061(9) 2_755
Cl3 Cl3 1.032(10) 2_755
Cl3 Cl2 2.061(9) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.694 0.059 0.600 25 1 ' '
2 0.306 0.059 0.900 25 1 ' '
3 0.500 0.339 0.250 148 41 ' '
4 0.159 0.449 0.029 8 0 ' '
5 0.841 0.449 0.471 9 0 ' '
6 0.163 0.553 0.535 9 0 ' '
7 0.837 0.553 0.965 10 0 ' '
8 0.500 0.663 0.750 146 41 ' '
9 0.694 0.941 0.100 25 1 ' '
10 0.306 0.941 0.400 25 1 ' '
