# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111
_database_code_depnum_ccdc_archive 'CCDC 1866189'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 Cl K3 N3 O28 Ti3'
_chemical_formula_weight         1059.86

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4378(16)
_cell_length_b                   21.135(2)
_cell_length_c                   11.9539(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.084(3)
_cell_angle_gamma                90
_cell_volume                     3611.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4210
_cell_measurement_theta_min      2.584
_cell_measurement_theta_max      24.994

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7339
_exptl_absorpt_correction_T_max  0.7817
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33570
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_full        25.057
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6382
_reflns_number_gt                4133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+15.2896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6382
_refine_ls_number_parameters     552
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti -0.16174(7) -0.01301(5) -0.20998(8) 0.0163(2) Uani 1 1 d . . . . .
Ti2 Ti -0.15718(7) 0.15660(4) -0.28129(8) 0.0158(2) Uani 1 1 d . . . . .
Ti3 Ti 0.21843(7) 0.17307(4) 0.12044(8) 0.0157(2) Uani 1 1 d . . . . .
K1 K -0.05254(15) 0.28561(9) -0.04594(15) 0.0608(6) Uani 1 1 d . . . . .
K2 K 0.14271(10) 0.19376(7) -0.19815(12) 0.0359(4) Uani 1 1 d . . . . .
K3 K -0.04405(11) 0.10405(7) -0.01828(11) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.1076(4) 0.0669(2) -0.1451(4) 0.0522(14) Uani 1 1 d . . . . .
O2 O -0.0383(3) -0.01831(19) -0.1314(3) 0.0299(10) Uani 1 1 d . . . . .
O3 O -0.0438(3) -0.03462(19) -0.2523(3) 0.0299(10) Uani 1 1 d . . . . .
O4 O -0.1966(3) 0.01619(18) -0.0512(3) 0.0237(9) Uani 1 1 d . . . . .
O5 O -0.3085(4) 0.0447(3) 0.0500(4) 0.0556(15) Uani 1 1 d . . . . .
O6 O -0.3378(4) -0.0576(2) -0.5071(4) 0.0495(14) Uani 1 1 d . . . . .
O8 O -0.2128(3) -0.03506(19) -0.3798(3) 0.0267(10) Uani 1 1 d . . . . .
O9 O -0.1571(3) 0.07593(17) -0.2427(3) 0.0195(9) Uani 1 1 d . . . . .
O10 O -0.0376(3) 0.1648(2) -0.3300(3) 0.0316(11) Uani 1 1 d . . . . .
O11 O -0.0399(3) 0.18717(19) -0.2127(3) 0.0269(10) Uani 1 1 d . . . . .
O12 O -0.1938(3) 0.18896(18) -0.1238(3) 0.0222(9) Uani 1 1 d . . . . .
O13 O -0.3074(3) 0.2144(2) -0.0234(3) 0.0368(12) Uani 1 1 d . . . . .
O14 O -0.3288(4) 0.1080(3) -0.5770(4) 0.0519(15) Uani 1 1 d . . . . .
O15 O -0.2066(3) 0.1389(2) -0.4527(3) 0.0262(10) Uani 1 1 d . . . . .
O16 O -0.1856(3) 0.2570(2) -0.3350(4) 0.0412(12) Uani 1 1 d . . . . .
H16A H -0.2038 0.2611 -0.4069 0.062 Uiso 1 1 d R U . . .
H16B H -0.1323 0.2809 -0.3262 0.062 Uiso 1 1 d R U . . .
O17 O -0.0399(4) 0.3420(2) -0.2918(5) 0.0574(15) Uani 1 1 d . . . . .
O18 O -0.0819(13) 0.4536(9) -0.0061(16) 0.111(7) Uani 0.5 1 d D U P . .
H18A H -0.0881 0.4576 -0.0747 0.167 Uiso 1 1 d DR U . . .
H18B H -0.1163 0.4827 0.0161 0.167 Uiso 1 1 d DR U . . .
O18B O -0.0703(11) 0.4227(6) -0.0530(11) 0.051(4) Uani 0.5 1 d . . P . .
O19 O 0.1135(4) 0.3415(3) -0.0635(5) 0.0718(18) Uani 1 1 d . . . . .
O20 O 0.1078(3) 0.21996(18) 0.1385(3) 0.0249(10) Uani 1 1 d . . . . .
O21 O 0.1035(3) 0.19215(19) 0.0242(3) 0.0255(10) Uani 1 1 d . . . . .
O22 O 0.2674(3) 0.26748(19) 0.0654(3) 0.0302(10) Uani 1 1 d . . . . .
H22A H 0.2184 0.2909 0.0364 0.045 Uiso 1 1 d R U . . .
H22B H 0.3017 0.2644 0.0183 0.045 Uiso 1 1 d R U . . .
O23 O 0.2687(3) 0.20963(18) 0.2850(3) 0.0226(9) Uani 1 1 d . . . . .
O24 O 0.3897(3) 0.2244(2) 0.4211(3) 0.0322(11) Uani 1 1 d . . . . .
O25 O 0.3782(3) 0.1096(2) -0.1249(3) 0.0391(12) Uani 1 1 d . . . . .
O26 O 0.2626(3) 0.14132(19) -0.0310(3) 0.0248(9) Uani 1 1 d . . . . .
O27 O 0.1958(3) 0.09848(17) 0.1715(3) 0.0254(9) Uani 1 1 d . . . . .
O28 O 0.2597(4) 0.1189(2) -0.3261(4) 0.0477(13) Uani 1 1 d . . . . .
H28A H 0.2333 0.0858 -0.3488 0.072 Uiso 1 1 d R U . . .
H28B H 0.3122 0.1070 -0.2771 0.072 Uiso 1 1 d R U . . .
O29 O -0.2121(5) 0.4468(4) -0.2281(6) 0.117(3) Uani 1 1 d . U . . .
H29B H -0.2574 0.4587 -0.2023 0.176 Uiso 1 1 d R U . . .
C1 C -0.3013(5) -0.0386(3) -0.4143(5) 0.0285(15) Uani 1 1 d . . . . .
C2 C -0.3624(4) -0.0189(3) -0.3272(5) 0.0239(14) Uani 1 1 d . . . . .
C3 C -0.4595(5) -0.0189(3) -0.3400(6) 0.0333(16) Uani 1 1 d . . . . .
H3 H -0.4946 -0.0307 -0.4080 0.040 Uiso 1 1 calc R U . . .
C4 C -0.5021(5) -0.0008(3) -0.2491(6) 0.0383(17) Uani 1 1 d . . . . .
H4 H -0.5670 0.0006 -0.2556 0.046 Uiso 1 1 calc R U . . .
C5 C -0.4486(5) 0.0150(3) -0.1487(6) 0.0338(16) Uani 1 1 d . . . . .
H5 H -0.4770 0.0265 -0.0865 0.041 Uiso 1 1 calc R U . . .
C6 C -0.3523(4) 0.0137(3) -0.1408(5) 0.0210(13) Uani 1 1 d . . . . .
C7 C -0.2819(5) 0.0264(3) -0.0375(5) 0.0273(15) Uani 1 1 d . . . . .
C8 C -0.2938(5) 0.1293(3) -0.4844(5) 0.0272(15) Uani 1 1 d . . . . .
C9 C -0.3566(4) 0.1459(3) -0.3977(5) 0.0227(13) Uani 1 1 d . . . . .
C10 C -0.4529(5) 0.1452(3) -0.4110(5) 0.0325(16) Uani 1 1 d . . . . .
H10 H -0.4876 0.1341 -0.4798 0.039 Uiso 1 1 calc R U . . .
C11 C -0.4966(5) 0.1612(3) -0.3199(6) 0.0357(16) Uani 1 1 d . . . . .
H11 H -0.5615 0.1606 -0.3269 0.043 Uiso 1 1 calc R U . . .
C12 C -0.4452(5) 0.1782(3) -0.2184(5) 0.0301(15) Uani 1 1 d . . . . .
H12 H -0.4744 0.1894 -0.1567 0.036 Uiso 1 1 calc R U . . .
C13 C -0.3486(4) 0.1782(3) -0.2113(5) 0.0203(13) Uani 1 1 d . . . . .
C14 C -0.2792(4) 0.1955(3) -0.1090(5) 0.0213(13) Uani 1 1 d . . . . .
C15 C 0.3548(4) 0.2066(3) 0.3260(4) 0.0205(13) Uani 1 1 d . . . . .
C16 C 0.4192(4) 0.1809(3) 0.2469(4) 0.0179(12) Uani 1 1 d . . . . .
C17 C 0.5152(4) 0.1773(3) 0.2667(5) 0.0219(13) Uani 1 1 d . . . . .
H17 H 0.5478 0.1886 0.3366 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5618(4) 0.1567(3) 0.1810(5) 0.0294(15) Uani 1 1 d . . . . .
H18 H 0.6268 0.1538 0.1923 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5117(4) 0.1401(3) 0.0776(5) 0.0252(14) Uani 1 1 d . . . . .
H19 H 0.5424 0.1269 0.0183 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4156(4) 0.1437(3) 0.0644(4) 0.0198(13) Uani 1 1 d . . . . .
C21 C 0.3489(4) 0.1298(3) -0.0402(5) 0.0254(14) Uani 1 1 d . . . . .
N1 N -0.3117(3) -0.0024(2) -0.2300(4) 0.0163(10) Uani 1 1 d . . . . .
N2 N -0.3069(3) 0.1618(2) -0.2999(4) 0.0185(11) Uani 1 1 d . . . . .
N3 N 0.3706(3) 0.1638(2) 0.1482(4) 0.0178(10) Uani 1 1 d . . . . .
Cl1A Cl 0.0741(14) 0.0595(9) -0.3704(17) 0.0564(17) Uani 0.3333 1 d . U P . .
Cl1B Cl 0.1002(7) 0.0565(5) -0.4102(7) 0.0564(17) Uani 0.3333 1 d . U P . .
Cl1C Cl 0.0648(16) 0.0486(9) -0.3619(18) 0.0564(17) Uani 0.3333 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.898(4) . ?
Ti1 O3 1.899(4) . ?
Ti1 O9 1.923(4) . ?
Ti1 O27 1.945(4) 3 ?
Ti1 O8 2.112(4) . ?
Ti1 O4 2.123(4) . ?
Ti1 N1 2.156(5) . ?
Ti1 K3 3.6282(17) . ?
Ti1 K3 4.2066(17) 3 ?
Ti2 O9 1.766(4) . ?
Ti2 O11 1.888(4) . ?
Ti2 O10 1.907(4) . ?
Ti2 O15 2.106(4) . ?
Ti2 O12 2.138(4) . ?
Ti2 N2 2.144(5) . ?
Ti2 O16 2.239(4) . ?
Ti2 K3 3.5131(16) . ?
Ti2 K1 3.8893(19) 4_565 ?
Ti2 K1 4.0541(19) . ?
Ti3 O27 1.738(4) . ?
Ti3 O20 1.917(4) . ?
Ti3 O21 1.924(4) . ?
Ti3 O26 2.111(4) . ?
Ti3 O23 2.143(4) . ?
Ti3 N3 2.184(5) . ?
Ti3 O22 2.246(4) . ?
Ti3 K2 3.8061(17) 4_566 ?
Ti3 K2 3.8365(17) . ?
Ti3 K3 4.1798(18) . ?
K1 O19 2.707(6) . ?
K1 O10 2.766(4) 4_566 ?
K1 O11 2.904(4) . ?
K1 O18B 2.908(13) . ?
K1 O12 2.943(4) . ?
K1 O21 3.025(5) . ?
K1 O15 3.072(5) 4_566 ?
K1 O17 3.201(6) . ?
K1 O20 3.273(5) . ?
K1 K3 3.852(2) . ?
K1 Ti2 3.8893(19) 4_566 ?
K2 O11 2.622(4) . ?
K2 O20 2.668(4) 4_565 ?
K2 O26 2.691(4) . ?
K2 O23 2.761(4) 4_565 ?
K2 O21 2.794(4) . ?
K2 O1 2.817(5) . ?
K2 O28 2.902(5) . ?
K2 O10 2.912(4) . ?
K2 Cl1A 3.56(2) . ?
K2 Cl1C 3.727(19) . ?
K2 Ti3 3.8061(17) 4_565 ?
K3 O2 2.702(4) 3 ?
K3 O21 2.821(4) . ?
K3 O4 2.866(4) . ?
K3 O11 2.920(4) . ?
K3 O2 2.925(4) . ?
K3 O17 2.930(5) 4_566 ?
K3 O1 2.940(6) . ?
K3 O12 2.953(4) . ?
K3 O9 2.998(4) . ?
O2 O3 1.476(6) . ?
O2 K3 2.702(4) 3 ?
O4 C7 1.283(7) . ?
O5 C7 1.227(7) . ?
O6 C1 1.228(7) . ?
O8 C1 1.288(7) . ?
O10 O11 1.486(5) . ?
O10 K1 2.766(4) 4_565 ?
O12 C14 1.278(7) . ?
O13 C14 1.221(7) . ?
O14 C8 1.236(7) . ?
O15 C8 1.278(7) . ?
O15 K1 3.072(5) 4_565 ?
O16 H16A 0.8668 . ?
O16 H16B 0.9126 . ?
O17 K3 2.930(5) 4_565 ?
O18 O18B 0.893(19) . ?
O18 H18A 0.8170 . ?
O18 H18B 0.8550 . ?
O18B H18A 0.8114 . ?
O20 O21 1.480(5) . ?
O20 K2 2.668(4) 4_566 ?
O22 H22A 0.8935 . ?
O22 H22B 0.8024 . ?
O23 C15 1.272(7) . ?
O23 K2 2.761(4) 4_566 ?
O24 C15 1.236(6) . ?
O25 C21 1.227(7) . ?
O26 C21 1.290(7) . ?
O27 Ti1 1.944(4) 3 ?
O28 H28A 0.8243 . ?
O28 H28B 0.9257 . ?
O29 H29B 0.8019 . ?
C1 C2 1.514(9) . ?
C2 N1 1.330(7) . ?
C2 C3 1.389(9) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9300 . ?
C6 N1 1.332(7) . ?
C6 C7 1.508(8) . ?
C8 C9 1.510(8) . ?
C9 N2 1.326(7) . ?
C9 C10 1.378(9) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 N2 1.336(7) . ?
C13 C14 1.513(8) . ?
C15 C16 1.517(8) . ?
C16 N3 1.336(7) . ?
C16 C17 1.375(8) . ?
C17 C18 1.374(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(8) . ?
C19 H19 0.9300 . ?
C20 N3 1.337(7) . ?
C20 C21 1.497(8) . ?
Cl1A Cl1B 0.65(2) . ?
Cl1B Cl1C 0.84(2) . ?

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 O3 45.76(18) . . ?
O2 Ti1 O9 95.82(17) . . ?
O3 Ti1 O9 97.06(18) . . ?
O2 Ti1 O27 94.55(18) . 3 ?
O3 Ti1 O27 96.07(18) . 3 ?
O9 Ti1 O27 166.76(18) . 3 ?
O2 Ti1 O8 129.74(18) . . ?
O3 Ti1 O8 84.04(17) . . ?
O9 Ti1 O8 92.14(16) . . ?
O27 Ti1 O8 87.52(16) 3 . ?
O2 Ti1 O4 84.22(17) . . ?
O3 Ti1 O4 129.97(18) . . ?
O9 Ti1 O4 85.26(15) . . ?
O27 Ti1 O4 87.63(16) 3 . ?
O8 Ti1 O4 145.98(17) . . ?
O2 Ti1 N1 156.90(18) . . ?
O3 Ti1 N1 156.83(18) . . ?
O9 Ti1 N1 86.51(16) . . ?
O27 Ti1 N1 80.74(17) 3 . ?
O8 Ti1 N1 72.93(16) . . ?
O4 Ti1 N1 73.05(16) . . ?
O2 Ti1 K3 53.41(13) . . ?
O3 Ti1 K3 88.53(13) . . ?
O9 Ti1 K3 55.64(11) . . ?
O27 Ti1 K3 126.55(12) 3 . ?
O8 Ti1 K3 145.77(12) . . ?
O4 Ti1 K3 52.12(11) . . ?
N1 Ti1 K3 111.92(12) . . ?
O2 Ti1 K3 28.77(13) . 3 ?
O3 Ti1 K3 58.98(13) . 3 ?
O9 Ti1 K3 122.53(12) . 3 ?
O27 Ti1 K3 66.46(12) 3 3 ?
O8 Ti1 K3 129.93(12) . 3 ?
O4 Ti1 K3 77.74(11) . 3 ?
N1 Ti1 K3 136.55(12) . 3 ?
K3 Ti1 K3 71.15(4) . 3 ?
O9 Ti2 O11 104.45(18) . . ?
O9 Ti2 O10 101.55(19) . . ?
O11 Ti2 O10 46.09(17) . . ?
O9 Ti2 O15 94.01(17) . . ?
O11 Ti2 O15 130.08(17) . . ?
O10 Ti2 O15 85.21(17) . . ?
O9 Ti2 O12 94.02(16) . . ?
O11 Ti2 O12 79.96(16) . . ?
O10 Ti2 O12 125.93(17) . . ?
O15 Ti2 O12 145.22(16) . . ?
O9 Ti2 N2 92.28(17) . . ?
O11 Ti2 N2 148.96(18) . . ?
O10 Ti2 N2 155.06(17) . . ?
O15 Ti2 N2 73.08(16) . . ?
O12 Ti2 N2 72.83(16) . . ?
O9 Ti2 O16 169.58(19) . . ?
O11 Ti2 O16 85.24(17) . . ?
O10 Ti2 O16 87.91(19) . . ?
O15 Ti2 O16 82.30(16) . . ?
O12 Ti2 O16 83.76(17) . . ?
N2 Ti2 O16 77.33(17) . . ?
O9 Ti2 K3 58.55(12) . . ?
O11 Ti2 K3 56.21(12) . . ?
O10 Ti2 K3 88.57(13) . . ?
O15 Ti2 K3 149.97(12) . . ?
O12 Ti2 K3 56.95(11) . . ?
N2 Ti2 K3 116.37(12) . . ?
O16 Ti2 K3 126.85(12) . . ?
O9 Ti2 K1 121.97(13) . 4_565 ?
O11 Ti2 K1 79.56(12) . 4_565 ?
O10 Ti2 K1 41.48(13) . 4_565 ?
O15 Ti2 K1 51.82(12) . 4_565 ?
O12 Ti2 K1 142.02(12) . 4_565 ?
N2 Ti2 K1 113.61(12) . 4_565 ?
O16 Ti2 K1 62.95(13) . 4_565 ?
K3 Ti2 K1 129.97(5) . 4_565 ?
O9 Ti2 K1 118.80(12) . . ?
O11 Ti2 K1 40.94(13) . . ?
O10 Ti2 K1 83.45(13) . . ?
O15 Ti2 K1 146.80(12) . . ?
O12 Ti2 K1 44.60(11) . . ?
N2 Ti2 K1 108.04(12) . . ?
O16 Ti2 K1 66.21(12) . . ?
K3 Ti2 K1 60.70(4) . . ?
K1 Ti2 K1 101.76(4) 4_565 . ?
O27 Ti3 O20 103.23(19) . . ?
O27 Ti3 O21 102.20(19) . . ?
O20 Ti3 O21 45.34(16) . . ?
O27 Ti3 O26 96.14(18) . . ?
O20 Ti3 O26 128.12(16) . . ?
O21 Ti3 O26 83.85(16) . . ?
O27 Ti3 O23 93.50(17) . . ?
O20 Ti3 O23 83.70(16) . . ?
O21 Ti3 O23 128.73(16) . . ?
O26 Ti3 O23 142.89(16) . . ?
O27 Ti3 N3 95.73(18) . . ?
O20 Ti3 N3 149.92(17) . . ?
O21 Ti3 N3 150.93(17) . . ?
O26 Ti3 N3 71.52(16) . . ?
O23 Ti3 N3 71.91(16) . . ?
O27 Ti3 O22 172.35(19) . . ?
O20 Ti3 O22 82.83(17) . . ?
O21 Ti3 O22 85.37(17) . . ?
O26 Ti3 O22 83.44(16) . . ?
O23 Ti3 O22 82.44(15) . . ?
N3 Ti3 O22 76.87(16) . . ?
O27 Ti3 K2 112.81(14) . 4_566 ?
O20 Ti3 K2 40.81(11) . 4_566 ?
O21 Ti3 K2 83.86(12) . 4_566 ?
O26 Ti3 K2 150.35(12) . 4_566 ?
O23 Ti3 K2 45.39(11) . 4_566 ?
N3 Ti3 K2 110.08(12) . 4_566 ?
O22 Ti3 K2 68.74(11) . 4_566 ?
O27 Ti3 K2 114.24(14) . . ?
O20 Ti3 K2 85.82(12) . . ?
O21 Ti3 K2 44.05(12) . . ?
O26 Ti3 K2 42.55(11) . . ?
O23 Ti3 K2 151.96(11) . . ?
N3 Ti3 K2 107.52(12) . . ?
O22 Ti3 K2 70.46(11) . . ?
K2 Ti3 K2 114.63(3) 4_566 . ?
O27 Ti3 K3 67.55(14) . . ?
O20 Ti3 K3 60.14(12) . . ?
O21 Ti3 K3 34.76(13) . . ?
O26 Ti3 K3 85.13(11) . . ?
O23 Ti3 K3 131.39(11) . . ?
N3 Ti3 K3 149.92(12) . . ?
O22 Ti3 K3 119.94(12) . . ?
K2 Ti3 K3 99.62(4) 4_566 . ?
K2 Ti3 K3 61.97(3) . . ?
O19 K1 O10 87.31(17) . 4_566 ?
O19 K1 O11 96.76(17) . . ?
O10 K1 O11 155.18(15) 4_566 . ?
O19 K1 O18B 68.8(3) . . ?
O10 K1 O18B 69.2(3) 4_566 . ?
O11 K1 O18B 135.0(3) . . ?
O19 K1 O12 149.33(17) . . ?
O10 K1 O12 121.19(13) 4_566 . ?
O11 K1 O12 52.67(11) . . ?
O18B K1 O12 128.9(3) . . ?
O19 K1 O21 70.95(16) . . ?
O10 K1 O21 91.80(12) 4_566 . ?
O11 K1 O21 66.81(11) . . ?
O18B K1 O21 135.9(3) . . ?
O12 K1 O21 95.19(12) . . ?
O19 K1 O15 119.72(17) . 4_566 ?
O10 K1 O15 55.26(11) 4_566 4_566 ?
O11 K1 O15 137.70(13) . 4_566 ?
O18B K1 O15 55.1(3) . 4_566 ?
O12 K1 O15 88.29(12) . 4_566 ?
O21 K1 O15 141.99(12) . 4_566 ?
O19 K1 O17 66.46(16) . . ?
O10 K1 O17 135.12(14) 4_566 . ?
O11 K1 O17 67.64(13) . . ?
O18B K1 O17 67.6(3) . . ?
O12 K1 O17 95.42(13) . . ?
O21 K1 O17 111.19(14) . . ?
O15 K1 O17 106.11(14) 4_566 . ?
O19 K1 O20 71.77(14) . . ?
O10 K1 O20 64.98(11) 4_566 . ?
O11 K1 O20 92.97(12) . . ?
O18B K1 O20 119.5(3) . . ?
O12 K1 O20 108.18(12) . . ?
O21 K1 O20 26.82(9) . . ?
O15 K1 O20 117.11(11) 4_566 . ?
O17 K1 O20 130.56(14) . . ?
O19 K1 K3 115.08(15) . . ?
O10 K1 K3 107.47(11) 4_566 . ?
O11 K1 K3 48.78(8) . . ?
O18B K1 K3 175.1(3) . . ?
O12 K1 K3 49.32(8) . . ?
O21 K1 K3 46.54(8) . . ?
O15 K1 K3 120.15(9) 4_566 . ?
O17 K1 K3 116.40(11) . . ?
O20 K1 K3 60.59(8) . . ?
O19 K1 Ti2 112.06(15) . 4_566 ?
O10 K1 Ti2 27.17(9) 4_566 4_566 ?
O11 K1 Ti2 148.45(10) . 4_566 ?
O18B K1 Ti2 70.6(3) . 4_566 ?
O12 K1 Ti2 98.28(9) . 4_566 ?
O21 K1 Ti2 109.82(9) . 4_566 ?
O15 K1 Ti2 32.62(7) 4_566 4_566 ?
O17 K1 Ti2 135.13(12) . 4_566 ?
O20 K1 Ti2 84.50(8) . 4_566 ?
K3 K1 Ti2 104.74(5) . 4_566 ?
O19 K1 Ti2 119.17(15) . . ?
O10 K1 Ti2 151.06(11) 4_566 . ?
O11 K1 Ti2 25.22(8) . . ?
O18B K1 Ti2 128.8(3) . . ?
O12 K1 Ti2 30.67(8) . . ?
O21 K1 Ti2 86.76(8) . . ?
O15 K1 Ti2 112.52(9) 4_566 . ?
O17 K1 Ti2 71.16(10) . . ?
O20 K1 Ti2 109.98(8) . . ?
K3 K1 Ti2 52.69(3) . . ?
Ti2 K1 Ti2 128.77(6) 4_566 . ?
O11 K2 O20 84.45(13) . 4_565 ?
O11 K2 O26 124.26(13) . . ?
O20 K2 O26 149.37(14) 4_565 . ?
O11 K2 O23 134.53(14) . 4_565 ?
O20 K2 O23 59.96(12) 4_565 4_565 ?
O26 K2 O23 89.84(12) . 4_565 ?
O11 K2 O21 74.09(12) . . ?
O20 K2 O21 131.45(13) 4_565 . ?
O26 K2 O21 58.93(12) . . ?
O23 K2 O21 107.58(12) 4_565 . ?
O11 K2 O1 75.72(14) . . ?
O20 K2 O1 142.54(14) 4_565 . ?
O26 K2 O1 63.79(14) . . ?
O23 K2 O1 149.48(14) 4_565 . ?
O21 K2 O1 73.00(14) . . ?
O11 K2 O28 126.19(15) . . ?
O20 K2 O28 92.91(13) 4_565 . ?
O26 K2 O28 78.80(13) . . ?
O23 K2 O28 85.79(14) 4_565 . ?
O21 K2 O28 134.86(13) . . ?
O1 K2 O28 74.69(15) . . ?
O11 K2 O10 30.57(11) . . ?
O20 K2 O10 71.65(12) 4_565 . ?
O26 K2 O10 138.40(13) . . ?
O23 K2 O10 131.60(12) 4_565 . ?
O21 K2 O10 103.13(12) . . ?
O1 K2 O10 75.31(14) . . ?
O28 K2 O10 98.16(14) . . ?
O11 K2 Cl1A 74.0(4) . . ?
O20 K2 Cl1A 96.5(3) 4_565 . ?
O26 K2 Cl1A 101.5(3) . . ?
O23 K2 Cl1A 132.8(3) 4_565 . ?
O21 K2 Cl1A 117.6(3) . . ?
O1 K2 Cl1A 47.8(3) . . ?
O28 K2 Cl1A 52.9(4) . . ?
O10 K2 Cl1A 50.6(4) . . ?
O11 K2 Cl1C 72.2(4) . . ?
O20 K2 Cl1C 99.6(3) 4_565 . ?
O26 K2 Cl1C 99.6(4) . . ?
O23 K2 Cl1C 136.4(3) 4_565 . ?
O21 K2 Cl1C 113.8(3) . . ?
O1 K2 Cl1C 44.3(3) . . ?
O28 K2 Cl1C 55.2(4) . . ?
O10 K2 Cl1C 50.3(4) . . ?
Cl1A K2 Cl1C 3.8(5) . . ?
O11 K2 Ti3 111.61(10) . 4_565 ?
O20 K2 Ti3 28.01(9) 4_565 4_565 ?
O26 K2 Ti3 121.42(10) . 4_565 ?
O23 K2 Ti3 33.54(8) 4_565 4_565 ?
O21 K2 Ti3 131.59(10) . 4_565 ?
O1 K2 Ti3 155.10(12) . 4_565 ?
O28 K2 Ti3 82.41(10) . 4_565 ?
O10 K2 Ti3 98.83(9) . 4_565 ?
Cl1A K2 Ti3 109.8(2) . 4_565 ?
Cl1C K2 Ti3 113.5(3) . 4_565 ?
O11 K2 Ti3 101.72(9) . . ?
O20 K2 Ti3 143.39(10) 4_565 . ?
O26 K2 Ti3 32.04(9) . . ?
O23 K2 Ti3 93.33(8) 4_565 . ?
O21 K2 Ti3 28.60(8) . . ?
O1 K2 Ti3 72.75(11) . . ?
O28 K2 Ti3 110.82(10) . . ?
O10 K2 Ti3 128.44(9) . . ?
Cl1A K2 Ti3 120.0(3) . . ?
Cl1C K2 Ti3 116.8(3) . . ?
Ti3 K2 Ti3 125.82(4) 4_565 . ?
O2 K3 O21 94.18(12) 3 . ?
O2 K3 O4 85.08(12) 3 . ?
O21 K3 O4 177.24(12) . . ?
O2 K3 O11 150.95(14) 3 . ?
O21 K3 O11 69.31(11) . . ?
O4 K3 O11 112.46(11) . . ?
O2 K3 O2 71.03(13) 3 . ?
O21 K3 O2 126.64(13) . . ?
O4 K3 O2 55.60(12) . . ?
O11 K3 O2 99.14(12) . . ?
O2 K3 O17 72.48(14) 3 4_566 ?
O21 K3 O17 70.14(14) . 4_566 ?
O4 K3 O17 107.11(14) . 4_566 ?
O11 K3 O17 120.07(14) . 4_566 ?
O2 K3 O17 140.62(14) . 4_566 ?
O2 K3 O1 82.68(14) 3 . ?
O21 K3 O1 70.78(13) . . ?
O4 K3 O1 111.72(13) . . ?
O11 K3 O1 69.52(13) . . ?
O2 K3 O1 56.88(13) . . ?
O17 K3 O1 131.34(16) 4_566 . ?
O2 K3 O12 156.63(13) 3 . ?
O21 K3 O12 99.48(12) . . ?
O4 K3 O12 80.37(11) . . ?
O11 K3 O12 52.42(11) . . ?
O2 K3 O12 113.99(11) . . ?
O17 K3 O12 94.40(13) 4_566 . ?
O1 K3 O12 119.71(13) . . ?
O2 K3 O9 126.39(12) 3 . ?
O21 K3 O9 126.47(11) . . ?
O4 K3 O9 55.76(10) . . ?
O11 K3 O9 58.44(10) . . ?
O2 K3 O9 57.19(10) . . ?
O17 K3 O9 147.33(14) 4_566 . ?
O1 K3 O9 80.61(13) . . ?
O12 K3 O9 57.60(10) . . ?
O2 K3 Ti2 155.59(10) 3 . ?
O21 K3 Ti2 101.34(9) . . ?
O4 K3 Ti2 80.23(8) . . ?
O11 K3 Ti2 32.51(8) . . ?
O2 K3 Ti2 84.58(8) . . ?
O17 K3 Ti2 130.57(11) 4_566 . ?
O1 K3 Ti2 84.78(11) . . ?
O12 K3 Ti2 37.37(7) . . ?
O9 K3 Ti2 30.17(7) . . ?
O2 K3 Ti1 94.84(9) 3 . ?
O21 K3 Ti1 146.98(9) . . ?
O4 K3 Ti1 35.78(8) . . ?
O11 K3 Ti1 88.16(8) . . ?
O2 K3 Ti1 31.40(8) . . ?
O17 K3 Ti1 142.71(12) 4_566 . ?
O1 K3 Ti1 78.98(10) . . ?
O12 K3 Ti1 83.96(8) . . ?
O9 K3 Ti1 31.98(7) . . ?
Ti2 K3 Ti1 62.15(3) . . ?
O2 K3 K1 136.94(10) 3 . ?
O21 K3 K1 51.10(9) . . ?
O4 K3 K1 128.26(10) . . ?
O11 K3 K1 48.42(8) . . ?
O2 K3 K1 147.53(9) . . ?
O17 K3 K1 71.82(11) 4_566 . ?
O1 K3 K1 103.81(10) . . ?
O12 K3 K1 49.10(8) . . ?
O9 K3 K1 96.54(8) . . ?
Ti2 K3 K1 66.61(4) . . ?
Ti1 K3 K1 128.21(5) . . ?
K2 O1 K3 91.86(15) . . ?
O3 O2 Ti1 67.2(2) . . ?
O3 O2 K3 116.7(3) . 3 ?
Ti1 O2 K3 131.5(2) . 3 ?
O3 O2 K3 131.1(3) . . ?
Ti1 O2 K3 95.20(16) . . ?
K3 O2 K3 108.97(13) 3 . ?
O2 O3 Ti1 67.1(2) . . ?
C7 O4 Ti1 121.0(4) . . ?
C7 O4 K3 127.4(4) . . ?
Ti1 O4 K3 92.10(15) . . ?
C1 O8 Ti1 121.2(4) . . ?
Ti2 O9 Ti1 176.3(2) . . ?
Ti2 O9 K3 91.28(14) . . ?
Ti1 O9 K3 92.38(13) . . ?
O11 O10 Ti2 66.3(2) . . ?
O11 O10 K1 138.7(3) . 4_565 ?
Ti2 O10 K1 111.36(19) . 4_565 ?
O11 O10 K2 63.8(2) . . ?
Ti2 O10 K2 129.25(18) . . ?
K1 O10 K2 111.85(15) 4_565 . ?
O10 O11 Ti2 67.6(2) . . ?
O10 O11 K2 85.6(2) . . ?
Ti2 O11 K2 151.5(2) . . ?
O10 O11 K1 152.6(3) . . ?
Ti2 O11 K1 113.84(18) . . ?
K2 O11 K1 94.37(13) . . ?
O10 O11 K3 124.4(3) . . ?
Ti2 O11 K3 91.28(15) . . ?
K2 O11 K3 96.44(13) . . ?
K1 O11 K3 82.80(11) . . ?
C14 O12 Ti2 121.3(3) . . ?
C14 O12 K1 121.3(3) . . ?
Ti2 O12 K1 104.73(15) . . ?
C14 O12 K3 132.1(3) . . ?
Ti2 O12 K3 85.69(13) . . ?
K1 O12 K3 81.58(11) . . ?
C8 O15 Ti2 120.1(4) . . ?
C8 O15 K1 135.0(4) . 4_565 ?
Ti2 O15 K1 95.57(15) . 4_565 ?
Ti2 O16 H16A 113.4 . . ?
Ti2 O16 H16B 111.9 . . ?
H16A O16 H16B 101.1 . . ?
K3 O17 K1 175.5(2) 4_565 . ?
O18B O18 H18A 56.4 . . ?
O18B O18 H18B 152.8 . . ?
H18A O18 H18B 104.6 . . ?
O18 O18B K1 137.3(19) . . ?
O18 O18B H18A 57.0 . . ?
K1 O18B H18A 159.6 . . ?
O21 O20 Ti3 67.6(2) . . ?
O21 O20 K2 157.8(3) . 4_566 ?
Ti3 O20 K2 111.18(17) . 4_566 ?
O21 O20 K1 67.2(2) . . ?
Ti3 O20 K1 131.68(16) . . ?
K2 O20 K1 104.25(13) 4_566 . ?
O20 O21 Ti3 67.1(2) . . ?
O20 O21 K2 152.2(3) . . ?
Ti3 O21 K2 107.35(17) . . ?
O20 O21 K3 111.2(3) . . ?
Ti3 O21 K3 122.35(18) . . ?
K2 O21 K3 94.92(11) . . ?
O20 O21 K1 86.0(2) . . ?
Ti3 O21 K1 148.07(18) . . ?
K2 O21 K1 88.34(11) . . ?
K3 O21 K1 82.35(11) . . ?
Ti3 O22 H22A 109.9 . . ?
Ti3 O22 H22B 112.6 . . ?
H22A O22 H22B 107.8 . . ?
C15 O23 Ti3 121.5(4) . . ?
C15 O23 K2 128.9(3) . 4_566 ?
Ti3 O23 K2 101.07(14) . 4_566 ?
C21 O26 Ti3 123.0(3) . . ?
C21 O26 K2 122.9(3) . . ?
Ti3 O26 K2 105.40(16) . . ?
Ti3 O27 Ti1 172.8(3) . 3 ?
K2 O28 H28A 111.2 . . ?
K2 O28 H28B 107.5 . . ?
H28A O28 H28B 106.1 . . ?
O6 C1 O8 126.1(6) . . ?
O6 C1 C2 119.6(6) . . ?
O8 C1 C2 114.3(5) . . ?
N1 C2 C3 121.3(5) . . ?
N1 C2 C1 111.7(5) . . ?
C3 C2 C1 127.0(5) . . ?
C4 C3 C2 118.0(6) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 120.2(5) . . ?
N1 C6 C7 112.3(5) . . ?
C5 C6 C7 127.5(5) . . ?
O5 C7 O4 125.7(6) . . ?
O5 C7 C6 119.9(6) . . ?
O4 C7 C6 114.5(5) . . ?
O14 C8 O15 125.8(6) . . ?
O14 C8 C9 119.3(6) . . ?
O15 C8 C9 114.9(5) . . ?
N2 C9 C10 121.2(6) . . ?
N2 C9 C8 111.1(5) . . ?
C10 C9 C8 127.7(5) . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 117.8(6) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
N2 C13 C12 120.9(5) . . ?
N2 C13 C14 112.5(5) . . ?
C12 C13 C14 126.6(5) . . ?
O13 C14 O12 126.4(5) . . ?
O13 C14 C13 119.7(6) . . ?
O12 C14 C13 113.8(5) . . ?
O24 C15 O23 126.1(5) . . ?
O24 C15 C16 118.4(5) . . ?
O23 C15 C16 115.4(5) . . ?
N3 C16 C17 121.9(5) . . ?
N3 C16 C15 110.9(5) . . ?
C17 C16 C15 127.2(5) . . ?
C18 C17 C16 118.5(5) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N3 C20 C19 121.3(5) . . ?
N3 C20 C21 111.4(5) . . ?
C19 C20 C21 127.2(5) . . ?
O25 C21 O26 125.9(5) . . ?
O25 C21 C20 120.1(6) . . ?
O26 C21 C20 114.0(5) . . ?
C2 N1 C6 121.1(5) . . ?
C2 N1 Ti1 119.4(4) . . ?
C6 N1 Ti1 119.0(4) . . ?
C9 N2 C13 121.1(5) . . ?
C9 N2 Ti2 119.5(4) . . ?
C13 N2 Ti2 119.4(4) . . ?
C16 N3 C20 119.9(5) . . ?
C16 N3 Ti3 120.1(4) . . ?
C20 N3 Ti3 119.9(4) . . ?
Cl1B Cl1A K2 111.0(18) . . ?
Cl1A Cl1B Cl1C 17(3) . . ?
Cl1B Cl1C K2 91.6(15) . . ?

_refine_diff_density_max         1.715
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.110


_vrf_PLAT780_111                 
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PROBLEM:Coordinates do not Form a Properly Connected Set Please Do.

RESPONSE: Not properly connected set arising from disorder of the structure.
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