# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_mo_a951_0m
_database_code_depnum_ccdc_archive 'CCDC 2089332'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
njiang48@gatech.edu
_chemical_name_common            ?
_chemical_name_systematic        C30H30Cl6GdTi3
_chemical_formula_moiety         'Cl6 Gd1, 3(C10 H10 Ti)'
_chemical_formula_sum            'C30 H30 Cl6 Gd Ti3'
_chemical_formula_weight         904.19
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.8073(11)
_cell_length_b                   12.8073(11)
_cell_length_c                   11.5663(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1643.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      2.544
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.389
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.5559.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_preparation       'N.A.,Magnetic properties'
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1287
_reflns_number_total             1421
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+4.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
2. Same fragment restrains
{C1B, C2B, C3B} sigma for 1-2: 0.005, 1-3: 0.01
as in
{C1A, C2A, C3A}
{C4B, C5B, C6B} sigma for 1-2: 0.005, 1-3: 0.01
as in
{C4A, C5A, C6A}
3. Others
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=1-FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=FVAR(1)
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-FVAR(2)
 Sof(C6B)=Sof(H6B)=0.5*(1-FVAR(3))
 Sof(C6A)=Sof(H6A)=0.5*FVAR(3)
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A), C3B(H3B), C5B(H5B), C6B(H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C1B(H1B), C2B(H2B), C4B(H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.666667 0.333333 0.250000 0.02939(14) Uani 1 6 d S T P . .
Cl1 Cl 0.71237(9) 0.51674(9) 0.39282(8) 0.0382(2) Uani 1 1 d . . . . .
Ti02 Ti 0.64797(8) 0.62854(8) 0.250000 0.0321(2) Uani 1 2 d S T P . .
C1A C 0.4730(10) 0.6410(10) 0.250000 0.0368(18) Uani 0.538(8) 2 d DS TU P A 1
H1A H 0.470247 0.716148 0.250000 0.044 Uiso 0.538(8) 2 calc R U P A 1
C2A C 0.4673(7) 0.5751(8) 0.1516(6) 0.0422(17) Uani 0.538(8) 1 d D U P A 1
H2A H 0.460315 0.596158 0.071596 0.051 Uiso 0.538(8) 1 calc R U P A 1
C3A C 0.4544(8) 0.4670(8) 0.1887(9) 0.0478(16) Uani 0.538(8) 1 d D U P A 1
H3A H 0.446974 0.404809 0.141521 0.057 Uiso 0.538(8) 1 calc R U P A 1
C4A C 0.7187(6) 0.8309(6) 0.3121(6) 0.0470(16) Uani 0.732(10) 1 d D U P A 1
H4A H 0.671416 0.849442 0.359244 0.056 Uiso 0.732(10) 1 calc R U P A 1
C5A C 0.8028(8) 0.7978(7) 0.3502(7) 0.064(2) Uani 0.732(10) 1 d D U P A 1
H5A H 0.829890 0.799536 0.429806 0.076 Uiso 0.732(10) 1 calc R U P A 1
C6A C 0.8508(10) 0.7778(11) 0.250000 0.062(3) Uani 0.732(10) 2 d DS TU P A 1
H6A H 0.917333 0.760719 0.249999 0.075 Uiso 0.732(10) 2 calc R U P A 1
C1B C 0.4568(11) 0.4452(11) 0.250000 0.0368(18) Uani 0.462(8) 2 d DS T P A 2
H1B H 0.454439 0.371456 0.249999 0.044 Uiso 0.462(8) 2 calc R U P A 2
C2B C 0.4589(9) 0.5100(9) 0.1523(7) 0.0422(17) Uani 0.462(8) 1 d D . P A 2
H2B H 0.456410 0.486130 0.075895 0.051 Uiso 0.462(8) 1 calc R U P A 2
C3B C 0.4654(9) 0.6155(9) 0.1887(10) 0.0478(16) Uani 0.462(8) 1 d D . P A 2
H3B H 0.458421 0.673806 0.139105 0.057 Uiso 0.462(8) 1 calc R U P A 2
C4B C 0.8465(18) 0.7797(16) 0.3088(17) 0.0470(16) Uani 0.268(10) 1 d D . P A 2
H4B H 0.895265 0.762559 0.355385 0.056 Uiso 0.268(10) 1 calc R U P A 2
C5B C 0.7609(19) 0.810(2) 0.3489(11) 0.064(2) Uani 0.268(10) 1 d D . P A 2
H5B H 0.749210 0.826655 0.429063 0.076 Uiso 0.268(10) 1 calc R U P A 2
C6B C 0.715(3) 0.834(3) 0.250000 0.062(3) Uani 0.268(10) 2 d DS T P A 2
H6B H 0.661731 0.869066 0.250001 0.075 Uiso 0.268(10) 2 calc R U P A 2


_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
Gd1 Cl1 2.6859(9) 3_665 ?
Gd1 Cl1 2.6859(9) . ?
Gd1 Cl1 2.6859(9) 2_655 ?
Gd1 Cl1 2.6859(9) 12_666 ?
Gd1 Cl1 2.6859(9) 10_556 ?
Gd1 Cl1 2.6859(9) 11_656 ?
Cl1 Ti02 2.5770(12) . ?
Ti02 C1A 2.325(10) . ?
Ti02 C2A 2.353(8) 10_556 ?
Ti02 C2A 2.353(8) . ?
Ti02 C4A 2.388(6) 10_556 ?
Ti02 C5A 2.383(8) 10_556 ?
Ti02 C5A 2.383(8) . ?
Ti02 C6A 2.332(12) . ?
Ti02 C3B 2.368(11) 10_556 ?
Ti02 C3B 2.368(11) . ?
Ti02 C5B 2.33(2) 10_556 ?
Ti02 C5B 2.33(2) . ?
Ti02 C6B 2.33(3) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.397(8) . ?
C1A C2A 1.397(8) 10_556 ?
C2A H2A 0.9800 . ?
C2A C3A 1.379(11) . ?
C3A C3A 1.42(2) 10_556 ?
C3A H3A 0.9300 . ?
C4A C4A 1.437(14) 10_556 ?
C4A H4A 0.9300 . ?
C4A C5A 1.411(10) . ?
C5A H5A 0.9800 . ?
C5A C6A 1.394(11) . ?
C6A H6A 0.9800 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.394(8) . ?
C1B C2B 1.394(8) 10_556 ?
C2B H2B 0.9300 . ?
C2B C3B 1.378(11) . ?
C3B C3B 1.42(2) 10_556 ?
C3B H3B 0.9800 . ?
C4B C4B 1.36(4) 10_556 ?
C4B H4B 0.9300 . ?
C4B C5B 1.410(11) . ?
C5B H5B 0.9800 . ?
C5B C6B 1.395(12) . ?
C6B H6B 0.9800 . ?

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
Cl1 Gd1 Cl1 75.91(4) 3_665 12_666 ?
Cl1 Gd1 Cl1 75.91(4) 11_656 2_655 ?
Cl1 Gd1 Cl1 133.562(15) 3_665 11_656 ?
Cl1 Gd1 Cl1 86.13(3) 12_666 10_556 ?
Cl1 Gd1 Cl1 133.562(15) 2_655 10_556 ?
Cl1 Gd1 Cl1 86.13(3) 3_665 2_655 ?
Cl1 Gd1 Cl1 133.562(15) 12_666 2_655 ?
Cl1 Gd1 Cl1 133.562(15) 3_665 10_556 ?
Cl1 Gd1 Cl1 86.13(3) 12_666 11_656 ?
Cl1 Gd1 Cl1 86.13(3) 11_656 10_556 ?
Cl1 Gd1 Cl1 86.13(3) 3_665 . ?
Cl1 Gd1 Cl1 75.91(4) . 10_556 ?
Cl1 Gd1 Cl1 133.562(15) 11_656 . ?
Cl1 Gd1 Cl1 86.13(3) 2_655 . ?
Cl1 Gd1 Cl1 133.563(15) 12_666 . ?
Ti02 Cl1 Gd1 95.82(3) . . ?
C1A Ti02 C2A 34.7(2) . . ?
C1A Ti02 C2A 34.7(2) . 10_556 ?
C1A Ti02 C4A 77.4(3) . 10_556 ?
C1A Ti02 C5A 109.3(3) . . ?
C1A Ti02 C5A 109.3(3) . 10_556 ?
C1A Ti02 C6A 131.3(4) . . ?
C1A Ti02 C3B 18.8(3) . 10_556 ?
C1A Ti02 C5B 94.1(5) . 10_556 ?
C2A Ti02 C2A 57.9(4) 10_556 . ?
C2A Ti02 C4A 104.2(3) 10_556 10_556 ?
C2A Ti02 C4A 87.4(3) . 10_556 ?
C2A Ti02 C5A 138.6(3) 10_556 10_556 ?
C2A Ti02 C5A 138.6(3) . . ?
C2A Ti02 C5A 106.2(3) 10_556 . ?
C2A Ti02 C5A 106.2(3) . 10_556 ?
C2A Ti02 C3B 48.0(3) . 10_556 ?
C2A Ti02 C3B 16.6(2) 10_556 10_556 ?
C5A Ti02 C4A 57.8(3) . 10_556 ?
C5A Ti02 C4A 34.4(2) 10_556 10_556 ?
C5A Ti02 C5A 58.2(4) 10_556 . ?
C6A Ti02 C2A 140.3(3) . . ?
C6A Ti02 C2A 140.3(3) . 10_556 ?
C6A Ti02 C4A 56.5(3) . 10_556 ?
C6A Ti02 C5A 34.4(3) . . ?
C6A Ti02 C5A 34.4(3) . 10_556 ?
C6A Ti02 C3B 135.5(4) . 10_556 ?
C3B Ti02 C3B 34.9(6) 10_556 . ?
C5B Ti02 C3B 108.5(5) . . ?
C5B Ti02 C3B 91.3(5) 10_556 . ?
C5B Ti02 C5B 58.8(7) 10_556 . ?
C6B Ti02 C3B 82.5(7) . . ?
C6B Ti02 C5B 34.9(4) . 10_556 ?
C6B Ti02 C5B 34.9(4) . . ?
Ti02 C1A H1A 125.2 . . ?
C2A C1A Ti02 73.7(5) 10_556 . ?
C2A C1A Ti02 73.7(5) . . ?
C2A C1A H1A 125.2 10_556 . ?
C2A C1A H1A 125.2 . . ?
C2A C1A C2A 109.1(9) . 10_556 ?
Ti02 C2A H2A 126.0 . . ?
C1A C2A Ti02 71.5(5) . . ?
C1A C2A H2A 126.0 . . ?
C3A C2A Ti02 75.4(5) . . ?
C3A C2A C1A 107.3(7) . . ?
C3A C2A H2A 126.0 . . ?
Ti02 C3A H3A 121.9 . . ?
C2A C3A Ti02 71.0(5) . . ?
C2A C3A C3A 108.1(5) . 10_556 ?
C2A C3A H3A 125.9 . . ?
C3A C3A Ti02 72.9(2) 10_556 . ?
C3A C3A H3A 125.9 10_556 . ?
Ti02 C4A H4A 120.8 . . ?
C4A C4A Ti02 72.49(17) 10_556 . ?
C4A C4A H4A 125.9 10_556 . ?
C5A C4A Ti02 72.6(4) . . ?
C5A C4A C4A 108.2(5) . 10_556 ?
C5A C4A H4A 125.9 . . ?
Ti02 C5A H5A 127.0 . . ?
C4A C5A Ti02 73.0(4) . . ?
C4A C5A H5A 127.0 . . ?
C6A C5A Ti02 70.8(6) . . ?
C6A C5A C4A 105.6(7) . . ?
C6A C5A H5A 127.0 . . ?
Ti02 C6A H6A 123.6 . . ?
C5A C6A Ti02 74.8(6) . . ?
C5A C6A Ti02 74.8(6) 10_556 . ?
C5A C6A C5A 112.5(11) . 10_556 ?
C5A C6A H6A 123.6 10_556 . ?
C5A C6A H6A 123.6 . . ?
Ti02 C1B H1B 119.6 . . ?
C2B C1B Ti02 73.2(6) 10_556 . ?
C2B C1B Ti02 73.2(6) . . ?
C2B C1B H1B 125.8 . . ?
C2B C1B H1B 125.8 10_556 . ?
Ti02 C2B H2B 120.9 . . ?
C1B C2B Ti02 73.0(6) . . ?
C1B C2B H2B 126.0 . . ?
C3B C2B Ti02 71.9(6) . . ?
C3B C2B C1B 108.0(8) . . ?
C3B C2B H2B 126.0 . . ?
Ti02 C3B H3B 125.8 . . ?
C2B C3B Ti02 74.6(6) . . ?
C2B C3B H3B 125.8 . . ?
C3B C3B Ti02 72.6(3) 10_556 . ?
C3B C3B H3B 125.8 10_556 . ?
Ti02 C4B H4B 122.7 . . ?
C4B C4B Ti02 73.5(5) 10_556 . ?
C4B C4B H4B 125.4 10_556 . ?
C4B C4B C5B 109.2(8) 10_556 . ?
C5B C4B Ti02 70.0(12) . . ?
C5B C4B H4B 125.4 . . ?
Ti02 C5B H5B 126.7 . . ?
C4B C5B Ti02 75.3(12) . . ?
C4B C5B H5B 126.7 . . ?
C6B C5B Ti02 72.4(17) . . ?
C6B C5B C4B 105.5(10) . . ?
C6B C5B H5B 126.7 . . ?
Ti02 C6B H6B 124.8 . . ?
C5B C6B Ti02 72.7(16) 10_556 . ?
C5B C6B Ti02 72.7(16) . . ?
C5B C6B C5B 110.3(16) . 10_556 ?
C5B C6B H6B 124.8 10_556 . ?
C5B C6B H6B 124.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti02 C1A C2A C3A 67.5(6) . . . . ?
Ti02 C2A C3A C3A 63.9(2) . . . 10_556 ?
Ti02 C4A C5A C6A 63.8(6) . . . . ?
Ti02 C5A C6A C5A 66.0(9) . . . 10_556 ?
Ti02 C1B C2B C3B -63.8(8) . . . . ?
Ti02 C2B C3B C3B -65.5(3) . . . 10_556 ?
Ti02 C4B C5B C6B -67(2) . . . . ?
Ti02 C5B C6B C5B -63(3) . . . 10_556 ?
C1A C2A C3A Ti02 -64.9(7) . . . . ?
C1A C2A C3A C3A -1.1(8) . . . 10_556 ?
C2A C1A C2A Ti02 -65.8(8) 10_556 . . . ?
C2A C1A C2A C3A 1.8(13) 10_556 . . . ?
C4A C4A C5A Ti02 -64.2(2) 10_556 . . . ?
C4A C4A C5A C6A -0.4(7) 10_556 . . . ?
C4A C5A C6A Ti02 -65.3(5) . . . . ?
C4A C5A C6A C5A 0.7(13) . . . 10_556 ?
C1B C2B C3B Ti02 64.5(8) . . . . ?
C1B C2B C3B C3B -0.9(10) . . . 10_556 ?
C2B C1B C2B Ti02 65.3(9) 10_556 . . . ?
C2B C1B C2B C3B 1.5(16) 10_556 . . . ?
C4B C4B C5B Ti02 63.5(6) 10_556 . . . ?
C4B C4B C5B C6B -3(2) 10_556 . . . ?
C4B C5B C6B Ti02 68.7(16) . . . . ?
C4B C5B C6B C5B 5(4) . . . 10_556 ?

_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C30H30Cl6GdTI3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_a734_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2089333'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
njiang48@gatech.edu
_chemical_name_common            ?
_chemical_name_systematic        C30H30Cl6TbCl3
_chemical_formula_moiety         'Cl6 Tb1, 3(C10 H10 Ti)'
_chemical_formula_sum            'C30 H30 Cl6 Tb Ti3'
_chemical_formula_weight         905.86
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.7237(4)
_cell_length_b                   12.7237(4)
_cell_length_c                   11.3427(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1590.28(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.479
_cell_measurement_theta_min      2.575
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1324 before and 0.0949 after correction.
The Ratio of minimum to maximum transmission is 0.5964.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             886
_exptl_crystal_preparation       'N.A.,Magnetic properties'
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17260
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1660
_reflns_number_total             1697
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1697
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+5.4285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
3. Same fragment restrains
{C1B, C2B, C3B} sigma for 1-2: 0.005, 1-3: 0.01
as in
{C1A, C2A, C3A}
{C4B, C5B, C6B} sigma for 1-2: 0.005, 1-3: 0.01
as in
{C4A, C5A, C6A}
4. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=1-FVAR(1)
 Sof(C3B)=Sof(H3B)=0.5*(1-FVAR(2))
 Sof(C3A)=Sof(H3A)=0.5*FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=FVAR(1)
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-FVAR(2)
 Sof(C6B)=Sof(H6B)=0.5*(1-FVAR(3))
 Sof(C6A)=Sof(H6A)=0.5*FVAR(3)
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C1B(H1B), C5B(H5B), C6B(H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C4A(H4A), C2B(H2B), C3B(H3B), C4B(H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.333333 0.666667 0.750000 0.01435(9) Uani 1 6 d S T P . .
Cl1 Cl 0.28524(6) 0.48296(6) 0.60494(6) 0.02101(14) Uani 1 1 d . . . . .
Ti1 Ti 0.35084(6) 0.37092(6) 0.750000 0.01814(15) Uani 1 2 d S T P . .
C1A C 0.5458(5) 0.5342(5) 0.6902(6) 0.0312(9) Uani 0.613(6) 1 d D U P A 1
H1A H 0.553591 0.598166 0.641013 0.037 Uiso 0.613(6) 1 calc R U P A 1
C2A C 0.5321(4) 0.4215(5) 0.6511(4) 0.0265(8) Uani 0.613(6) 1 d D U P A 1
H2A H 0.539782 0.399563 0.568090 0.032 Uiso 0.613(6) 1 calc R U P A 1
C3A C 0.5268(6) 0.3582(6) 0.750000 0.0222(10) Uani 0.613(6) 2 d DS TU P A 1
H3A H 0.528330 0.280334 0.750001 0.027 Uiso 0.613(6) 2 calc R U P A 1
C4A C 0.2800(3) 0.1675(3) 0.6869(4) 0.0287(8) Uani 0.885(9) 1 d D U P A 1
H4A H 0.328506 0.148494 0.637531 0.034 Uiso 0.885(9) 1 calc R U P A 1
C5A C 0.1955(4) 0.2007(3) 0.6491(5) 0.0448(12) Uani 0.885(9) 1 d D U P A 1
H5A H 0.168777 0.199600 0.565923 0.054 Uiso 0.885(9) 1 calc R U P A 1
C6A C 0.1457(6) 0.2223(6) 0.750000 0.0439(16) Uani 0.885(9) 2 d DS TU P A 1
H6A H 0.076717 0.238929 0.750001 0.053 Uiso 0.885(9) 2 calc R U P A 1
C1B C 0.5336(8) 0.3839(7) 0.6905(9) 0.0312(9) Uani 0.387(6) 1 d D . P A 2
H1B H 0.541080 0.324060 0.639275 0.037 Uiso 0.387(6) 1 calc R U P A 2
C2B C 0.5425(7) 0.4949(7) 0.6515(5) 0.0265(8) Uani 0.387(6) 1 d D . P A 2
H2B H 0.547324 0.521044 0.572214 0.032 Uiso 0.387(6) 1 calc R U P A 2
C3B C 0.5426(9) 0.5554(8) 0.750000 0.0222(10) Uani 0.387(6) 2 d DS T P A 2
H3B H 0.542789 0.630151 0.750001 0.027 Uiso 0.387(6) 2 calc R U P A 2
C4B C 0.150(3) 0.221(2) 0.694(3) 0.0287(8) Uani 0.115(9) 1 d D . P A 2
H4B H 0.102756 0.242251 0.645317 0.034 Uiso 0.115(9) 1 calc R U P A 2
C5B C 0.232(3) 0.185(3) 0.6518(14) 0.0448(12) Uani 0.115(9) 1 d D . P A 2
H5B H 0.241280 0.167211 0.567972 0.054 Uiso 0.115(9) 1 calc R U P A 2
C6B C 0.288(4) 0.169(5) 0.750000 0.0439(16) Uani 0.115(9) 2 d DS T P A 2
H6B H 0.341770 0.131651 0.750001 0.053 Uiso 0.115(9) 2 calc R U P A 2


_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
Tb1 Cl1 2.6673(6) 3_565 ?
Tb1 Cl1 2.6673(6) 10_557 ?
Tb1 Cl1 2.6673(6) 2_665 ?
Tb1 Cl1 2.6673(6) 12_567 ?
Tb1 Cl1 2.6673(6) 11_667 ?
Tb1 Cl1 2.6673(6) . ?
Cl1 Ti1 2.5741(8) . ?
Ti1 C2A 2.347(5) . ?
Ti1 C2A 2.347(5) 10_557 ?
Ti1 C3A 2.324(6) . ?
Ti1 C5A 2.373(4) . ?
Ti1 C5A 2.373(4) 10_557 ?
Ti1 C6A 2.336(6) . ?
Ti1 C1B 2.346(9) . ?
Ti1 C1B 2.346(9) 10_557 ?
Ti1 C4B 2.38(3) . ?
Ti1 C5B 2.35(3) . ?
Ti1 C5B 2.35(3) 10_557 ?
Ti1 C6B 2.28(5) . ?
C1A C1A 1.357(13) 10_557 ?
C1A H1A 0.9500 . ?
C1A C2A 1.427(7) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.363(5) . ?
C3A H3A 1.0000 . ?
C4A C4A 1.432(8) 10_557 ?
C4A H4A 0.9500 . ?
C4A C5A 1.405(6) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.401(7) . ?
C6A H6A 1.0000 . ?
C1B C1B 1.35(2) 10_557 ?
C1B H1B 1.0000 . ?
C1B C2B 1.429(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.357(6) . ?
C3B H3B 0.9500 . ?
C4B C4B 1.28(6) 10_557 ?
C4B H4B 0.9500 . ?
C4B C5B 1.404(8) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.400(9) . ?
C6B H6B 1.0000 . ?

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
Cl1 Tb1 Cl1 76.17(3) 3_565 12_567 ?
Cl1 Tb1 Cl1 85.94(2) 11_667 10_557 ?
Cl1 Tb1 Cl1 85.94(2) 2_665 . ?
Cl1 Tb1 Cl1 133.650(10) 3_565 11_667 ?
Cl1 Tb1 Cl1 85.94(2) 3_565 . ?
Cl1 Tb1 Cl1 85.94(2) 12_567 11_667 ?
Cl1 Tb1 Cl1 85.94(2) 12_567 10_557 ?
Cl1 Tb1 Cl1 85.94(2) 3_565 2_665 ?
Cl1 Tb1 Cl1 133.650(10) 2_665 10_557 ?
Cl1 Tb1 Cl1 133.650(10) 12_567 2_665 ?
Cl1 Tb1 Cl1 133.650(10) 12_567 . ?
Cl1 Tb1 Cl1 76.17(3) 11_667 2_665 ?
Cl1 Tb1 Cl1 76.17(3) 10_557 . ?
Cl1 Tb1 Cl1 133.650(10) 3_565 10_557 ?
Cl1 Tb1 Cl1 133.650(10) 11_667 . ?
Ti1 Cl1 Tb1 95.46(2) . . ?
C2A Ti1 C2A 57.1(2) 10_557 . ?
C2A Ti1 C5A 137.47(18) . 10_557 ?
C2A Ti1 C5A 106.00(18) 10_557 10_557 ?
C2A Ti1 C5A 137.47(18) 10_557 . ?
C2A Ti1 C5A 105.99(18) . . ?
C2A Ti1 C5B 95.8(7) 10_557 10_557 ?
C2A Ti1 C5B 123.6(6) . 10_557 ?
C3A Ti1 C2A 33.93(14) . 10_557 ?
C3A Ti1 C2A 33.93(14) . . ?
C3A Ti1 C5A 109.16(19) . 10_557 ?
C3A Ti1 C5A 109.17(19) . . ?
C3A Ti1 C6A 132.0(2) . . ?
C3A Ti1 C1B 18.1(2) . 10_557 ?
C3A Ti1 C5B 95.1(7) . 10_557 ?
C5A Ti1 C5A 57.7(3) 10_557 . ?
C6A Ti1 C2A 140.29(16) . . ?
C6A Ti1 C2A 140.29(16) . 10_557 ?
C6A Ti1 C5A 34.61(17) . 10_557 ?
C6A Ti1 C5A 34.61(17) . . ?
C6A Ti1 C1B 136.4(2) . 10_557 ?
C6A Ti1 C5B 44.7(7) . 10_557 ?
C1B Ti1 C1B 33.4(5) 10_557 . ?
C1B Ti1 C4B 127.3(7) . . ?
C1B Ti1 C4B 139.4(7) 10_557 . ?
C1B Ti1 C5B 93.1(7) 10_557 10_557 ?
C1B Ti1 C5B 109.0(7) . 10_557 ?
C1B Ti1 C5B 109.0(7) 10_557 . ?
C1B Ti1 C5B 93.1(7) . . ?
C5B Ti1 C4B 55.3(11) 10_557 . ?
C5B Ti1 C4B 34.5(3) . . ?
C5B Ti1 C5B 56.5(10) . 10_557 ?
C6B Ti1 C1B 81.6(9) . . ?
C6B Ti1 C4B 57.9(7) . . ?
C6B Ti1 C5B 35.1(4) . . ?
C6B Ti1 C5B 35.1(4) . 10_557 ?
Ti1 C1A H1A 121.8 . . ?
C1A C1A Ti1 73.60(15) 10_557 . ?
C1A C1A H1A 125.9 10_557 . ?
C1A C1A C2A 108.1(3) 10_557 . ?
C2A C1A Ti1 70.4(3) . . ?
C2A C1A H1A 125.9 . . ?
Ti1 C2A H2A 126.4 . . ?
C1A C2A Ti1 74.7(3) . . ?
C1A C2A H2A 126.4 . . ?
C3A C2A Ti1 72.1(3) . . ?
C3A C2A C1A 106.5(4) . . ?
C3A C2A H2A 126.4 . . ?
Ti1 C3A H3A 124.4 . . ?
C2A C3A Ti1 74.0(3) 10_557 . ?
C2A C3A Ti1 74.0(3) . . ?
C2A C3A C2A 110.8(6) . 10_557 ?
C2A C3A H3A 124.4 . . ?
C2A C3A H3A 124.4 10_557 . ?
Ti1 C4A H4A 120.8 . . ?
C4A C4A Ti1 72.54(10) 10_557 . ?
C4A C4A H4A 126.1 10_557 . ?
C5A C4A Ti1 72.3(2) . . ?
C5A C4A C4A 107.8(3) . 10_557 ?
C5A C4A H4A 126.1 . . ?
Ti1 C5A H5A 126.1 . . ?
C4A C5A Ti1 73.3(2) . . ?
C4A C5A H5A 126.1 . . ?
C6A C5A Ti1 71.2(3) . . ?
C6A C5A C4A 107.4(4) . . ?
C6A C5A H5A 126.1 . . ?
Ti1 C6A H6A 124.9 . . ?
C5A C6A Ti1 74.1(3) . . ?
C5A C6A Ti1 74.1(3) 10_557 . ?
C5A C6A C5A 109.6(6) 10_557 . ?
C5A C6A H6A 124.9 10_557 . ?
C5A C6A H6A 124.9 . . ?
Ti1 C1B H1B 125.6 . . ?
C1B C1B Ti1 73.3(2) 10_557 . ?
C1B C1B H1B 125.6 10_557 . ?
C1B C1B C2B 108.1(4) 10_557 . ?
C2B C1B Ti1 75.2(4) . . ?
C2B C1B H1B 125.6 . . ?
Ti1 C2B H2B 122.3 . . ?
C1B C2B Ti1 69.9(4) . . ?
C1B C2B H2B 126.8 . . ?
C3B C2B Ti1 72.8(5) . . ?
C3B C2B C1B 106.4(6) . . ?
C3B C2B H2B 126.8 . . ?
Ti1 C3B H3B 118.2 . . ?
C2B C3B Ti1 74.5(5) . . ?
C2B C3B Ti1 74.5(5) 10_557 . ?
C2B C3B C2B 110.9(8) 10_557 . ?
C2B C3B H3B 124.5 . . ?
C2B C3B H3B 124.5 10_557 . ?
Ti1 C4B H4B 120.5 . . ?
C4B C4B Ti1 74.4(8) 10_557 . ?
C4B C4B H4B 125.1 10_557 . ?
C4B C4B C5B 109.7(10) 10_557 . ?
C5B C4B Ti1 71.6(16) . . ?
C5B C4B H4B 125.1 . . ?
Ti1 C5B H5B 126.1 . . ?
C4B C5B Ti1 74.0(16) . . ?
C4B C5B H5B 126.1 . . ?
C6B C5B Ti1 70(2) . . ?
C6B C5B C4B 107.5(9) . . ?
C6B C5B H5B 126.1 . . ?
Ti1 C6B H6B 126.4 . . ?
C5B C6B Ti1 75(2) 10_557 . ?
C5B C6B Ti1 75(2) . . ?
C5B C6B C5B 105(2) 10_557 . ?
C5B C6B H6B 126.4 . . ?
C5B C6B H6B 126.4 10_557 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 C1A C2A C3A -65.6(4) . . . . ?
Ti1 C2A C3A C2A -65.3(5) . . . 10_557 ?
Ti1 C4A C5A C6A -63.5(3) . . . . ?
Ti1 C5A C6A C5A -66.2(4) . . . 10_557 ?
Ti1 C1B C2B C3B 64.1(6) . . . . ?
Ti1 C2B C3B C2B 66.2(8) . . . 10_557 ?
Ti1 C4B C5B C6B 62(3) . . . . ?
Ti1 C5B C6B C5B 70(3) . . . 10_557 ?
C1A C1A C2A Ti1 64.40(14) 10_557 . . . ?
C1A C1A C2A C3A -1.2(4) 10_557 . . . ?
C1A C2A C3A Ti1 67.4(4) . . . . ?
C1A C2A C3A C2A 2.0(7) . . . 10_557 ?
C4A C4A C5A Ti1 64.35(12) 10_557 . . . ?
C4A C4A C5A C6A 0.8(4) 10_557 . . . ?
C4A C5A C6A Ti1 64.9(3) . . . . ?
C4A C5A C6A C5A -1.3(7) . . . 10_557 ?
C1B C1B C2B Ti1 -66.5(2) 10_557 . . . ?
C1B C1B C2B C3B -2.4(7) 10_557 . . . ?
C1B C2B C3B Ti1 -62.2(6) . . . . ?
C1B C2B C3B C2B 4.0(12) . . . 10_557 ?
C4B C4B C5B Ti1 -65.1(9) 10_557 . . . ?
C4B C4B C5B C6B -3(3) 10_557 . . . ?
C4B C5B C6B Ti1 -65(2) . . . . ?
C4B C5B C6B C5B 5(5) . . . 10_557 ?

_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C30H30Cl6TbTi3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_a903_0m
_database_code_depnum_ccdc_archive 'CCDC 2089334'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        C30H30Cl6GdTi3
_chemical_formula_moiety         'C20 H20 Cl6 Gd Ti2, C10 H10 Ti'
_chemical_formula_sum            'C30 H30 Cl6 Gd Ti3'
_chemical_formula_weight         904.19
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7944(3)
_cell_length_b                   21.4986(5)
_cell_length_c                   12.9783(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.4540(10)
_cell_angle_gamma                90
_cell_volume                     3249.60(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.504
_cell_measurement_theta_min      2.562
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.441
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.6333
_exptl_absorpt_correction_T_min  0.4797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0883 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.7575.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_preparation       'N.A.,Magnetic properties'
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.214
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39063
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7305
_reflns_number_total             7401
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+4.1347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C16A) = Uanis(C16B)
Uanis(C20A) = Uanis(C20B)
Uanis(C19A) = Uanis(C19B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
3. Same fragment restrains
{C16B, C17B, C18B, C19B, C20B} sigma for 1-2: 0.002, 1-3: 0.004
as in
{C16A, C17A, C18A, C19A, C20A}
4. Others
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=
 Sof(H19B)=Sof(C20B)=Sof(H20B)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A),
 C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.55042(2) 0.72877(2) 0.64792(2) 0.01281(4) Uani 1 1 d . . . . .
Ti1 Ti 0.48314(3) 0.87433(2) 0.79673(3) 0.01331(8) Uani 1 1 d . . . . .
Ti3 Ti 0.59754(3) 0.76019(2) 0.37000(3) 0.01310(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64585(4) 0.83493(2) 0.74647(5) 0.01832(10) Uani 1 1 d . . . . .
Cl2 Cl 0.38751(4) 0.76913(2) 0.70900(4) 0.01566(10) Uani 1 1 d . . . . .
Cl3 Cl 0.65340(4) 0.66866(2) 0.84221(4) 0.01760(10) Uani 1 1 d . . . . .
Cl4 Cl 0.46745(4) 0.61373(2) 0.58531(5) 0.02008(11) Uani 1 1 d . . . . .
Cl5 Cl 0.71547(4) 0.71871(2) 0.57233(4) 0.01530(10) Uani 1 1 d . . . . .
Cl6 Cl 0.44162(5) 0.77731(3) 0.44315(5) 0.01969(11) Uani 1 1 d . . . . .
C1 C 0.3945(3) 0.97274(12) 0.7561(2) 0.0352(6) Uani 1 1 d . . . . .
H1 H 0.389956 0.997466 0.814803 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3125(2) 0.92857(14) 0.6901(3) 0.0338(6) Uani 1 1 d . . . . .
H2 H 0.244202 0.916856 0.697199 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3526(3) 0.90528(12) 0.6111(2) 0.0331(6) Uani 1 1 d . . . . .
H3 H 0.314942 0.875202 0.554119 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4552(3) 0.93358(14) 0.6309(2) 0.0338(6) Uani 1 1 d . . . . .
H4 H 0.499961 0.926373 0.589146 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4834(3) 0.97377(14) 0.7202(3) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.551321 0.998081 0.752017 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4627(2) 0.89654(13) 0.9677(2) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.400216 0.920950 0.966325 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4629(2) 0.83209(12) 0.95606(19) 0.0240(5) Uani 1 1 d . . . . .
H7 H 0.400667 0.805039 0.945913 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5708(2) 0.81386(14) 0.9619(2) 0.0309(6) Uani 1 1 d . . . . .
H8 H 0.594371 0.772700 0.955206 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6383(2) 0.86902(17) 0.9797(2) 0.0381(7) Uani 1 1 d . . . . .
H9 H 0.715678 0.871161 0.988457 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5703(3) 0.91903(15) 0.9818(2) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.593189 0.961443 0.991347 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7180(3) 0.84812(12) 0.4566(2) 0.0350(7) Uani 1 1 d . . . . .
H21 H 0.764379 0.849722 0.535716 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7497(2) 0.82290(13) 0.3742(3) 0.0366(7) Uani 1 1 d . . . . .
H22 H 0.820981 0.803717 0.387219 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6575(3) 0.83114(14) 0.2699(2) 0.0405(8) Uani 1 1 d . . . . .
H23 H 0.655891 0.819388 0.198646 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5691(3) 0.85910(14) 0.2867(3) 0.0412(8) Uani 1 1 d . . . . .
H24 H 0.495481 0.868951 0.229757 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6068(3) 0.87034(12) 0.4018(3) 0.0382(7) Uani 1 1 d . . . . .
H25 H 0.563561 0.889954 0.437096 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6382(2) 0.65947(13) 0.3238(2) 0.0298(6) Uani 1 1 d . . . . .
H26 H 0.709557 0.640361 0.369036 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6158(2) 0.69604(13) 0.2281(2) 0.0291(6) Uani 1 1 d . . . . .
H27 H 0.668986 0.706203 0.196983 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4999(2) 0.71532(12) 0.18571(19) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.461817 0.741033 0.121413 0.026 Uiso 1 1 calc R U . . .
C29 C 0.45084(18) 0.68999(10) 0.25479(18) 0.0166(4) Uani 1 1 d . . . . .
H29 H 0.373490 0.694947 0.244950 0.020 Uiso 1 1 calc R U . . .
C30 C 0.5368(2) 0.65569(11) 0.34185(19) 0.0204(4) Uani 1 1 d . . . . .
H30 H 0.528012 0.634053 0.401588 0.024 Uiso 1 1 calc R U . . .
Ti2 Ti 0.59673(3) 0.55702(2) 0.77136(4) 0.01628(8) Uani 1 1 d . . . . .
C11 C 0.4263(3) 0.56719(15) 0.7997(4) 0.0511(10) Uani 1 1 d . . . . .
H11 H 0.373905 0.599844 0.763329 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4267(2) 0.50719(14) 0.7539(3) 0.0347(6) Uani 1 1 d . . . . .
H12 H 0.374959 0.492421 0.681697 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5176(2) 0.47400(11) 0.8350(2) 0.0244(5) Uani 1 1 d . . . . .
H13 H 0.537913 0.432209 0.828065 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5735(3) 0.51296(14) 0.9285(2) 0.0328(6) Uani 1 1 d . . . . .
H14 H 0.639356 0.502474 0.994926 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5157(4) 0.56983(14) 0.9070(4) 0.0504(10) Uani 1 1 d . . . . .
H15 H 0.534369 0.604394 0.957009 0.060 Uiso 1 1 calc R U . . .
C16A C 0.7281(12) 0.5613(5) 0.6911(6) 0.0278(14) Uani 0.631(11) 1 d D . P A 1
H16A H 0.721746 0.594525 0.640664 0.033 Uiso 0.631(11) 1 calc R U P A 1
C17A C 0.6722(7) 0.5023(4) 0.6622(6) 0.0297(18) Uani 0.631(11) 1 d D . P A 1
H17A H 0.622893 0.488597 0.588361 0.036 Uiso 0.631(11) 1 calc R U P A 1
C18A C 0.7030(6) 0.4687(2) 0.7610(9) 0.0300(16) Uani 0.631(11) 1 d D . P A 1
H18A H 0.678554 0.427564 0.766090 0.036 Uiso 0.631(11) 1 calc R U P A 1
C19A C 0.7747(6) 0.5040(3) 0.8513(5) 0.0293(14) Uani 0.631(11) 1 d D . P A 1
H19A H 0.805024 0.491765 0.928496 0.035 Uiso 0.631(11) 1 calc R U P A 1
C20A C 0.7953(6) 0.5606(3) 0.8107(5) 0.0246(9) Uani 0.631(11) 1 d D . P A 1
H20A H 0.844833 0.592714 0.854341 0.030 Uiso 0.631(11) 1 calc R U P A 1
C16B C 0.750(2) 0.5674(8) 0.7083(11) 0.0278(14) Uani 0.369(11) 1 d D . P A 2
H16B H 0.765308 0.606263 0.682352 0.033 Uiso 0.369(11) 1 calc R U P A 2
C17B C 0.6774(14) 0.5192(8) 0.6404(7) 0.0297(18) Uani 0.369(11) 1 d D . P A 2
H17B H 0.634185 0.520223 0.560745 0.036 Uiso 0.369(11) 1 calc R U P A 2
C18B C 0.6812(11) 0.4708(5) 0.7117(13) 0.0300(16) Uani 0.369(11) 1 d D . P A 2
H18B H 0.639200 0.433100 0.688892 0.036 Uiso 0.369(11) 1 calc R U P A 2
C19B C 0.7552(12) 0.4856(5) 0.8210(10) 0.0293(14) Uani 0.369(11) 1 d D . P A 2
H19B H 0.775308 0.459006 0.884756 0.035 Uiso 0.369(11) 1 calc R U P A 2
C20B C 0.7956(11) 0.5459(5) 0.8228(9) 0.0246(9) Uani 0.369(11) 1 d D U P A 2
H20B H 0.844297 0.568566 0.887884 0.030 Uiso 0.369(11) 1 calc R U P A 2


_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
Gd1 Cl1 2.6538(5) . ?
Gd1 Cl2 2.6634(5) . ?
Gd1 Cl3 2.6484(5) . ?
Gd1 Cl4 2.6815(5) . ?
Gd1 Cl5 2.6803(5) . ?
Gd1 Cl6 2.6507(5) . ?
Ti1 Cl1 2.5692(6) . ?
Ti1 Cl2 2.5989(6) . ?
Ti1 C1 2.355(3) . ?
Ti1 C2 2.354(3) . ?
Ti1 C3 2.388(3) . ?
Ti1 C4 2.397(3) . ?
Ti1 C5 2.358(3) . ?
Ti1 C6 2.388(2) . ?
Ti1 C7 2.369(2) . ?
Ti1 C8 2.356(3) . ?
Ti1 C9 2.385(3) . ?
Ti1 C10 2.392(3) . ?
Ti3 Cl5 2.5859(6) . ?
Ti3 Cl6 2.5661(6) . ?
Ti3 C21 2.404(3) . ?
Ti3 C22 2.350(3) . ?
Ti3 C23 2.330(3) . ?
Ti3 C24 2.344(3) . ?
Ti3 C25 2.398(3) . ?
Ti3 C26 2.362(2) . ?
Ti3 C27 2.388(2) . ?
Ti3 C28 2.396(2) . ?
Ti3 C29 2.390(2) . ?
Ti3 C30 2.356(2) . ?
Cl3 Ti2 2.5649(6) . ?
Cl4 Ti2 2.5973(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.411(4) . ?
C1 C5 1.397(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C6 C10 1.398(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.400(4) . ?
C21 C25 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.395(4) . ?
C26 C30 1.413(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.413(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.415(3) . ?
C30 H30 0.9500 . ?
Ti2 C11 2.367(3) . ?
Ti2 C12 2.350(3) . ?
Ti2 C13 2.364(2) . ?
Ti2 C14 2.376(3) . ?
Ti2 C15 2.399(3) . ?
Ti2 C16A 2.317(17) . ?
Ti2 C17A 2.337(9) . ?
Ti2 C18A 2.371(6) . ?
Ti2 C19A 2.367(6) . ?
Ti2 C20A 2.377(8) . ?
Ti2 C19B 2.408(12) . ?
Ti2 C20B 2.360(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(5) . ?
C11 C15 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(5) . ?
C15 H15 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.428(5) . ?
C16A C20A 1.429(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.379(6) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.378(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.393(6) . ?
C20A H20A 0.9500 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.428(6) . ?
C16B C20B 1.430(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.379(6) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.377(7) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.393(6) . ?
C20B H20B 0.9500 . ?

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
Cl1 Gd1 Cl2 80.616(15) . . ?
Cl1 Gd1 Cl4 169.979(18) . . ?
Cl1 Gd1 Cl5 88.328(16) . . ?
Cl2 Gd1 Cl4 97.483(16) . . ?
Cl2 Gd1 Cl5 165.344(16) . . ?
Cl3 Gd1 Cl1 90.718(17) . . ?
Cl3 Gd1 Cl2 91.017(17) . . ?
Cl3 Gd1 Cl4 79.450(17) . . ?
Cl3 Gd1 Cl5 98.762(16) . . ?
Cl3 Gd1 Cl6 173.974(17) . . ?
Cl5 Gd1 Cl4 95.034(17) . . ?
Cl6 Gd1 Cl1 95.193(18) . . ?
Cl6 Gd1 Cl2 91.102(16) . . ?
Cl6 Gd1 Cl4 94.680(18) . . ?
Cl6 Gd1 Cl5 80.280(16) . . ?
Cl1 Ti1 Cl2 83.448(19) . . ?
C1 Ti1 Cl1 127.24(8) . . ?
C1 Ti1 Cl2 126.01(9) . . ?
C1 Ti1 C3 56.84(10) . . ?
C1 Ti1 C4 56.13(9) . . ?
C1 Ti1 C5 34.48(11) . . ?
C1 Ti1 C6 78.49(10) . . ?
C1 Ti1 C7 108.85(9) . . ?
C1 Ti1 C8 134.69(10) . . ?
C1 Ti1 C9 113.02(12) . . ?
C1 Ti1 C10 81.08(11) . . ?
C2 Ti1 Cl1 131.74(7) . . ?
C2 Ti1 Cl2 91.13(8) . . ?
C2 Ti1 C1 34.88(11) . . ?
C2 Ti1 C3 34.69(11) . . ?
C2 Ti1 C4 56.74(9) . . ?
C2 Ti1 C5 57.70(10) . . ?
C2 Ti1 C6 90.90(10) . . ?
C2 Ti1 C7 107.06(9) . . ?
C2 Ti1 C8 141.71(10) . . ?
C2 Ti1 C9 142.78(12) . . ?
C2 Ti1 C10 108.96(12) . . ?
C3 Ti1 Cl1 97.90(8) . . ?
C3 Ti1 Cl2 78.16(7) . . ?
C3 Ti1 C4 33.31(11) . . ?
C3 Ti1 C10 137.88(11) . . ?
C4 Ti1 Cl1 77.43(7) . . ?
C4 Ti1 Cl2 101.60(8) . . ?
C5 Ti1 Cl1 92.83(8) . . ?
C5 Ti1 Cl2 133.38(8) . . ?
C5 Ti1 C3 56.26(10) . . ?
C5 Ti1 C4 33.43(11) . . ?
C5 Ti1 C6 103.30(10) . . ?
C5 Ti1 C7 137.31(10) . . ?
C5 Ti1 C9 108.50(12) . . ?
C5 Ti1 C10 88.72(11) . . ?
C6 Ti1 Cl1 135.55(7) . . ?
C6 Ti1 Cl2 111.61(7) . . ?
C6 Ti1 C3 125.58(10) . . ?
C6 Ti1 C4 134.04(10) . . ?
C6 Ti1 C10 34.01(10) . . ?
C7 Ti1 Cl1 119.22(7) . . ?
C7 Ti1 Cl2 81.21(6) . . ?
C7 Ti1 C3 134.74(10) . . ?
C7 Ti1 C4 163.34(9) . . ?
C7 Ti1 C6 34.08(9) . . ?
C7 Ti1 C9 57.27(9) . . ?
C7 Ti1 C10 56.71(10) . . ?
C8 Ti1 Cl1 85.31(7) . . ?
C8 Ti1 Cl2 83.05(8) . . ?
C8 Ti1 C3 160.41(10) . . ?
C8 Ti1 C4 161.39(10) . . ?
C8 Ti1 C5 143.16(11) . . ?
C8 Ti1 C6 57.26(9) . . ?
C8 Ti1 C7 34.66(9) . . ?
C8 Ti1 C9 35.05(11) . . ?
C8 Ti1 C10 57.29(11) . . ?
C9 Ti1 Cl1 78.99(7) . . ?
C9 Ti1 Cl2 116.19(9) . . ?
C9 Ti1 C3 164.52(11) . . ?
C9 Ti1 C4 132.26(11) . . ?
C9 Ti1 C6 56.67(9) . . ?
C9 Ti1 C10 33.85(11) . . ?
C10 Ti1 Cl1 107.31(8) . . ?
C10 Ti1 Cl2 136.79(8) . . ?
C10 Ti1 C4 121.50(11) . . ?
Cl6 Ti3 Cl5 83.681(19) . . ?
C21 Ti3 Cl5 78.73(6) . . ?
C21 Ti3 Cl6 99.24(9) . . ?
C22 Ti3 Cl5 92.55(9) . . ?
C22 Ti3 Cl6 132.26(8) . . ?
C22 Ti3 C21 34.23(11) . . ?
C22 Ti3 C25 56.52(10) . . ?
C22 Ti3 C26 105.32(10) . . ?
C22 Ti3 C27 90.28(10) . . ?
C22 Ti3 C28 109.82(10) . . ?
C22 Ti3 C29 143.64(10) . . ?
C22 Ti3 C30 140.13(9) . . ?
C23 Ti3 Cl5 127.13(9) . . ?
C23 Ti3 Cl6 126.76(9) . . ?
C23 Ti3 C21 56.67(10) . . ?
C23 Ti3 C22 34.57(12) . . ?
C23 Ti3 C24 34.24(13) . . ?
C23 Ti3 C25 56.34(10) . . ?
C23 Ti3 C26 107.47(11) . . ?
C23 Ti3 C27 77.77(10) . . ?
C23 Ti3 C28 82.12(9) . . ?
C23 Ti3 C29 114.78(9) . . ?
C23 Ti3 C30 134.53(9) . . ?
C24 Ti3 Cl5 134.02(8) . . ?
C24 Ti3 Cl6 92.55(9) . . ?
C24 Ti3 C21 56.59(10) . . ?
C24 Ti3 C22 57.27(11) . . ?
C24 Ti3 C25 34.00(12) . . ?
C24 Ti3 C26 136.29(12) . . ?
C24 Ti3 C27 102.38(12) . . ?
C24 Ti3 C28 89.30(10) . . ?
C24 Ti3 C29 110.65(9) . . ?
C24 Ti3 C30 144.61(9) . . ?
C25 Ti3 Cl5 101.49(9) . . ?
C25 Ti3 Cl6 77.59(7) . . ?
C25 Ti3 C21 33.57(11) . . ?
C26 Ti3 Cl5 81.05(7) . . ?
C26 Ti3 Cl6 120.82(7) . . ?
C26 Ti3 C21 132.34(11) . . ?
C26 Ti3 C25 161.56(10) . . ?
C26 Ti3 C27 34.16(10) . . ?
C26 Ti3 C28 57.04(9) . . ?
C26 Ti3 C29 57.37(8) . . ?
C27 Ti3 Cl5 112.44(8) . . ?
C27 Ti3 Cl6 135.00(6) . . ?
C27 Ti3 C21 124.49(10) . . ?
C27 Ti3 C25 133.59(11) . . ?
C27 Ti3 C28 34.37(9) . . ?
C27 Ti3 C29 56.97(8) . . ?
C28 Ti3 Cl5 135.97(7) . . ?
C28 Ti3 Cl6 105.25(6) . . ?
C28 Ti3 C21 138.77(9) . . ?
C28 Ti3 C25 122.52(11) . . ?
C29 Ti3 Cl5 113.23(6) . . ?
C29 Ti3 Cl6 78.03(5) . . ?
C29 Ti3 C21 167.06(9) . . ?
C29 Ti3 C25 134.52(10) . . ?
C29 Ti3 C28 34.02(7) . . ?
C30 Ti3 Cl5 81.08(6) . . ?
C30 Ti3 Cl6 86.40(6) . . ?
C30 Ti3 C21 158.26(9) . . ?
C30 Ti3 C25 163.32(9) . . ?
C30 Ti3 C26 34.86(9) . . ?
C30 Ti3 C27 57.37(9) . . ?
C30 Ti3 C28 57.24(8) . . ?
C30 Ti3 C29 34.68(8) . . ?
Ti1 Cl1 Gd1 98.418(18) . . ?
Ti1 Cl2 Gd1 97.436(18) . . ?
Ti2 Cl3 Gd1 99.203(19) . . ?
Ti2 Cl4 Gd1 97.545(19) . . ?
Ti3 Cl5 Gd1 97.292(18) . . ?
Ti3 Cl6 Gd1 98.534(19) . . ?
Ti1 C1 H1 120.4 . . ?
C2 C1 Ti1 72.51(15) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 Ti1 72.88(16) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.1(2) . . ?
Ti1 C2 H2 118.6 . . ?
C1 C2 Ti1 72.61(16) . . ?
C1 C2 H2 127.0 . . ?
C1 C2 C3 106.1(2) . . ?
C3 C2 Ti1 73.99(15) . . ?
C3 C2 H2 127.0 . . ?
Ti1 C3 H3 120.9 . . ?
C2 C3 Ti1 71.32(15) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Ti1 73.68(15) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 H3 125.9 . . ?
Ti1 C4 H4 121.7 . . ?
C3 C4 Ti1 73.02(15) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 Ti1 71.74(15) . . ?
C5 C4 C3 109.6(2) . . ?
C5 C4 H4 125.2 . . ?
Ti1 C5 H5 118.4 . . ?
C1 C5 Ti1 72.64(15) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Ti1 74.83(16) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 H5 126.0 . . ?
Ti1 C6 H6 120.5 . . ?
C7 C6 Ti1 72.21(13) . . ?
C7 C6 H6 125.9 . . ?
C7 C6 C10 108.2(3) . . ?
C10 C6 Ti1 73.15(14) . . ?
C10 C6 H6 125.9 . . ?
Ti1 C7 H7 120.1 . . ?
C6 C7 Ti1 73.72(14) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 C8 108.5(2) . . ?
C8 C7 Ti1 72.18(14) . . ?
C8 C7 H7 125.8 . . ?
Ti1 C8 H8 118.7 . . ?
C7 C8 Ti1 73.16(14) . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 106.9(3) . . ?
C9 C8 Ti1 73.58(16) . . ?
C9 C8 H8 126.5 . . ?
Ti1 C9 H9 120.9 . . ?
C8 C9 Ti1 71.37(14) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Ti1 73.35(16) . . ?
C10 C9 C8 107.7(2) . . ?
C10 C9 H9 126.1 . . ?
Ti1 C10 H10 120.4 . . ?
C6 C10 Ti1 72.84(14) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 Ti1 72.81(15) . . ?
C9 C10 C6 108.7(3) . . ?
C9 C10 H10 125.7 . . ?
Ti3 C21 H21 121.8 . . ?
C22 C21 Ti3 70.77(15) . . ?
C22 C21 H21 126.2 . . ?
C25 C21 Ti3 72.99(16) . . ?
C25 C21 H21 126.2 . . ?
C25 C21 C22 107.6(2) . . ?
Ti3 C22 H22 118.7 . . ?
C21 C22 Ti3 74.99(16) . . ?
C21 C22 H22 126.3 . . ?
C23 C22 Ti3 71.94(16) . . ?
C23 C22 C21 107.3(3) . . ?
C23 C22 H22 126.3 . . ?
Ti3 C23 H23 119.3 . . ?
C22 C23 Ti3 73.49(16) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 Ti3 73.44(17) . . ?
C24 C23 C22 108.8(3) . . ?
C24 C23 H23 125.6 . . ?
Ti3 C24 H24 118.4 . . ?
C23 C24 Ti3 72.32(17) . . ?
C23 C24 H24 126.1 . . ?
C23 C24 C25 107.8(3) . . ?
C25 C24 Ti3 75.12(16) . . ?
C25 C24 H24 126.1 . . ?
Ti3 C25 H25 121.6 . . ?
C21 C25 Ti3 73.44(15) . . ?
C21 C25 C24 108.5(3) . . ?
C21 C25 H25 125.8 . . ?
C24 C25 Ti3 70.87(16) . . ?
C24 C25 H25 125.8 . . ?
Ti3 C26 H26 119.7 . . ?
C27 C26 Ti3 73.94(15) . . ?
C27 C26 H26 125.8 . . ?
C27 C26 C30 108.4(2) . . ?
C30 C26 Ti3 72.33(13) . . ?
C30 C26 H26 125.8 . . ?
Ti3 C27 H27 120.7 . . ?
C26 C27 Ti3 71.90(13) . . ?
C26 C27 H27 126.0 . . ?
C26 C27 C28 108.0(2) . . ?
C28 C27 Ti3 73.11(13) . . ?
C28 C27 H27 126.0 . . ?
Ti3 C28 H28 120.6 . . ?
C27 C28 Ti3 72.52(13) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 Ti3 72.79(13) . . ?
C29 C28 C27 108.2(2) . . ?
C29 C28 H28 125.9 . . ?
Ti3 C29 H29 121.2 . . ?
C28 C29 Ti3 73.20(13) . . ?
C28 C29 H29 126.0 . . ?
C28 C29 C30 107.9(2) . . ?
C30 C29 Ti3 71.33(13) . . ?
C30 C29 H29 126.0 . . ?
Ti3 C30 H30 118.9 . . ?
C26 C30 Ti3 72.81(14) . . ?
C26 C30 C29 107.5(2) . . ?
C26 C30 H30 126.2 . . ?
C29 C30 Ti3 73.99(13) . . ?
C29 C30 H30 126.2 . . ?
C11 Ti2 C14 56.84(12) . . ?
C11 Ti2 C15 33.90(15) . . ?
C11 Ti2 C18A 132.04(15) . . ?
C11 Ti2 C20A 159.31(19) . . ?
C11 Ti2 C19B 138.2(3) . . ?
C12 Ti2 C11 35.07(12) . . ?
C12 Ti2 C13 34.53(10) . . ?
C12 Ti2 C14 57.43(10) . . ?
C12 Ti2 C15 57.29(12) . . ?
C12 Ti2 C18A 99.17(15) . . ?
C12 Ti2 C19A 120.46(19) . . ?
C12 Ti2 C20A 154.17(16) . . ?
C12 Ti2 C19B 112.2(3) . . ?
C12 Ti2 C20B 145.9(3) . . ?
C13 Ti2 C11 57.31(10) . . ?
C13 Ti2 C14 34.41(9) . . ?
C13 Ti2 C15 56.81(9) . . ?
C13 Ti2 C18A 75.76(15) . . ?
C13 Ti2 C19A 87.52(17) . . ?
C13 Ti2 C20A 121.59(17) . . ?
C13 Ti2 C19B 82.0(3) . . ?
C14 Ti2 C15 33.99(11) . . ?
C14 Ti2 C20A 109.32(18) . . ?
C14 Ti2 C19B 84.7(3) . . ?
C15 Ti2 C19B 116.6(3) . . ?
C16A Ti2 C11 162.3(2) . . ?
C16A Ti2 C12 142.1(2) . . ?
C16A Ti2 C13 133.0(3) . . ?
C16A Ti2 C14 140.6(2) . . ?
C16A Ti2 C15 159.9(2) . . ?
C16A Ti2 C17A 35.7(2) . . ?
C16A Ti2 C18A 57.7(3) . . ?
C16A Ti2 C19A 58.0(2) . . ?
C16A Ti2 C20A 35.44(16) . . ?
C17A Ti2 C11 141.2(2) . . ?
C17A Ti2 C12 108.08(19) . . ?
C17A Ti2 C13 100.1(2) . . ?
C17A Ti2 C14 123.3(2) . . ?
C17A Ti2 C15 156.2(2) . . ?
C17A Ti2 C18A 34.05(18) . . ?
C17A Ti2 C19A 57.24(19) . . ?
C17A Ti2 C20A 58.18(18) . . ?
C18A Ti2 C14 90.4(2) . . ?
C18A Ti2 C15 124.4(2) . . ?
C18A Ti2 C20A 56.68(16) . . ?
C19A Ti2 C11 139.23(16) . . ?
C19A Ti2 C14 82.60(15) . . ?
C19A Ti2 C15 111.29(18) . . ?
C19A Ti2 C18A 33.81(17) . . ?
C19A Ti2 C20A 34.17(15) . . ?
C20A Ti2 C15 125.93(19) . . ?
C20B Ti2 C11 156.9(3) . . ?
C20B Ti2 C13 113.1(3) . . ?
C20B Ti2 C14 102.7(3) . . ?
C20B Ti2 C15 123.1(3) . . ?
C20B Ti2 C19B 33.95(19) . . ?
Ti2 C11 H11 119.8 . . ?
C12 C11 Ti2 71.82(15) . . ?
C12 C11 H11 125.9 . . ?
C15 C11 Ti2 74.31(17) . . ?
C15 C11 H11 125.9 . . ?
C15 C11 C12 108.2(3) . . ?
Ti2 C12 H12 119.1 . . ?
C11 C12 Ti2 73.11(16) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 Ti2 73.26(14) . . ?
C13 C12 C11 107.1(3) . . ?
C13 C12 H12 126.5 . . ?
Ti2 C13 H13 120.5 . . ?
C12 C13 Ti2 72.21(14) . . ?
C12 C13 H13 125.8 . . ?
C12 C13 C14 108.3(3) . . ?
C14 C13 Ti2 73.26(14) . . ?
C14 C13 H13 125.8 . . ?
Ti2 C14 H14 119.7 . . ?
C13 C14 Ti2 72.32(15) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 Ti2 73.92(17) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 H14 125.9 . . ?
Ti2 C15 H15 121.9 . . ?
C11 C15 Ti2 71.79(17) . . ?
C11 C15 C14 108.2(3) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 Ti2 72.09(16) . . ?
C14 C15 H15 125.9 . . ?
Ti2 C16A H16A 118.0 . . ?
C17A C16A Ti2 72.9(7) . . ?
C17A C16A H16A 126.7 . . ?
C17A C16A C20A 106.7(3) . . ?
C20A C16A Ti2 74.6(7) . . ?
C20A C16A H16A 126.7 . . ?
Ti2 C17A H17A 119.9 . . ?
C16A C17A Ti2 71.4(8) . . ?
C16A C17A H17A 126.2 . . ?
C18A C17A Ti2 74.3(4) . . ?
C18A C17A C16A 107.5(3) . . ?
C18A C17A H17A 126.2 . . ?
Ti2 C18A H18A 121.9 . . ?
C17A C18A Ti2 71.6(5) . . ?
C17A C18A H18A 125.2 . . ?
C19A C18A Ti2 72.9(4) . . ?
C19A C18A C17A 109.6(3) . . ?
C19A C18A H18A 125.2 . . ?
Ti2 C19A H19A 119.6 . . ?
C18A C19A Ti2 73.3(4) . . ?
C18A C19A H19A 125.6 . . ?
C18A C19A C20A 108.8(3) . . ?
C20A C19A Ti2 73.3(4) . . ?
C20A C19A H19A 125.6 . . ?
Ti2 C20A H20A 122.8 . . ?
C16A C20A Ti2 70.0(7) . . ?
C16A C20A H20A 126.4 . . ?
C19A C20A Ti2 72.5(4) . . ?
C19A C20A C16A 107.2(3) . . ?
C19A C20A H20A 126.4 . . ?
Ti2 C16B H16B 120.9 . . ?
C17B C16B Ti2 74.3(13) . . ?
C17B C16B H16B 126.6 . . ?
C17B C16B C20B 106.7(3) . . ?
C20B C16B Ti2 70.0(12) . . ?
C20B C16B H16B 126.7 . . ?
Ti2 C17B H17B 121.5 . . ?
C16B C17B Ti2 71.8(14) . . ?
C16B C17B H17B 126.2 . . ?
C18B C17B Ti2 72.2(8) . . ?
C18B C17B C16B 107.5(3) . . ?
C18B C17B H17B 126.2 . . ?
Ti2 C18B H18B 118.8 . . ?
C17B C18B Ti2 75.0(9) . . ?
C17B C18B H18B 125.2 . . ?
C19B C18B Ti2 72.7(7) . . ?
C19B C18B C17B 109.6(3) . . ?
C19B C18B H18B 125.2 . . ?
Ti2 C19B H19B 120.8 . . ?
C18B C19B Ti2 74.2(7) . . ?
C18B C19B H19B 125.5 . . ?
C18B C19B C20B 108.9(3) . . ?
C20B C19B Ti2 71.1(7) . . ?
C20B C19B H19B 125.5 . . ?
Ti2 C20B H20B 115.7 . . ?
C16B C20B Ti2 75.3(14) . . ?
C16B C20B H20B 126.4 . . ?
C19B C20B Ti2 74.9(7) . . ?
C19B C20B C16B 107.1(3) . . ?
C19B C20B H20B 126.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 C1 C2 C3 -66.98(18) . . . . ?
Ti1 C1 C5 C4 67.1(2) . . . . ?
Ti1 C2 C3 C4 -64.91(19) . . . . ?
Ti1 C3 C4 C5 -62.9(2) . . . . ?
Ti1 C4 C5 C1 -65.64(19) . . . . ?
Ti1 C6 C7 C8 64.29(16) . . . . ?
Ti1 C6 C10 C9 -64.47(19) . . . . ?
Ti1 C7 C8 C9 66.37(17) . . . . ?
Ti1 C8 C9 C10 64.84(19) . . . . ?
Ti1 C9 C10 C6 64.50(19) . . . . ?
Ti3 C21 C22 C23 65.18(19) . . . . ?
Ti3 C21 C25 C24 -62.6(2) . . . . ?
Ti3 C22 C23 C24 65.5(2) . . . . ?
Ti3 C23 C24 C25 67.3(2) . . . . ?
Ti3 C24 C25 C21 64.3(2) . . . . ?
Ti3 C26 C27 C28 -64.70(17) . . . . ?
Ti3 C26 C30 C29 66.39(16) . . . . ?
Ti3 C27 C28 C29 -64.52(16) . . . . ?
Ti3 C28 C29 C30 -63.31(16) . . . . ?
Ti3 C29 C30 C26 -65.60(16) . . . . ?
C1 C2 C3 Ti1 66.02(18) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C1 C5 Ti1 -64.43(19) . . . . ?
C2 C1 C5 C4 2.7(3) . . . . ?
C2 C3 C4 Ti1 63.38(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 Ti1 63.7(2) . . . . ?
C3 C4 C5 C1 -2.0(3) . . . . ?
C5 C1 C2 Ti1 64.7(2) . . . . ?
C5 C1 C2 C3 -2.3(3) . . . . ?
C6 C7 C8 Ti1 -65.29(17) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C6 C10 Ti1 64.18(17) . . . . ?
C7 C6 C10 C9 -0.3(3) . . . . ?
C7 C8 C9 Ti1 -66.09(16) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C9 C10 Ti1 -63.54(17) . . . . ?
C8 C9 C10 C6 1.0(3) . . . . ?
C10 C6 C7 Ti1 -64.79(18) . . . . ?
C10 C6 C7 C8 -0.5(3) . . . . ?
C21 C22 C23 Ti3 -67.23(19) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C22 C21 C25 Ti3 62.73(18) . . . . ?
C22 C21 C25 C24 0.1(3) . . . . ?
C22 C23 C24 Ti3 -65.5(2) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C23 C24 C25 Ti3 -65.5(2) . . . . ?
C23 C24 C25 C21 -1.2(3) . . . . ?
C25 C21 C22 Ti3 -64.18(19) . . . . ?
C25 C21 C22 C23 1.0(3) . . . . ?
C26 C27 C28 Ti3 63.91(17) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C26 C30 Ti3 -65.70(17) . . . . ?
C27 C26 C30 C29 0.7(3) . . . . ?
C27 C28 C29 Ti3 64.35(16) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 Ti3 64.53(16) . . . . ?
C28 C29 C30 C26 -1.1(3) . . . . ?
C30 C26 C27 Ti3 64.64(16) . . . . ?
C30 C26 C27 C28 -0.1(3) . . . . ?
Ti2 C11 C12 C13 65.91(18) . . . . ?
Ti2 C11 C15 C14 -63.30(19) . . . . ?
Ti2 C12 C13 C14 64.86(18) . . . . ?
Ti2 C13 C14 C15 65.76(19) . . . . ?
Ti2 C14 C15 C11 63.1(2) . . . . ?
Ti2 C16A C17A C18A -66.1(7) . . . . ?
Ti2 C16A C20A C19A 63.4(6) . . . . ?
Ti2 C17A C18A C19A -63.4(5) . . . . ?
Ti2 C18A C19A C20A -65.2(5) . . . . ?
Ti2 C19A C20A C16A -61.8(9) . . . . ?
Ti2 C16B C17B C18B -63.8(14) . . . . ?
Ti2 C16B C20B C19B 68.7(11) . . . . ?
Ti2 C17B C18B C19B -65.0(11) . . . . ?
Ti2 C18B C19B C20B -63.1(10) . . . . ?
Ti2 C19B C20B C16B -69.0(17) . . . . ?
C11 C12 C13 Ti2 -65.82(18) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C11 C15 Ti2 64.31(19) . . . . ?
C12 C11 C15 C14 1.0(3) . . . . ?
C12 C13 C14 Ti2 -64.17(18) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 Ti2 -64.71(18) . . . . ?
C13 C14 C15 C11 -1.6(3) . . . . ?
C15 C11 C12 Ti2 -66.0(2) . . . . ?
C15 C11 C12 C13 0.0(3) . . . . ?
C16A C17A C18A Ti2 64.1(9) . . . . ?
C16A C17A C18A C19A 0.7(12) . . . . ?
C17A C16A C20A Ti2 -66.4(10) . . . . ?
C17A C16A C20A C19A -2.9(15) . . . . ?
C17A C18A C19A Ti2 62.6(6) . . . . ?
C17A C18A C19A C20A -2.6(9) . . . . ?
C18A C19A C20A Ti2 65.2(5) . . . . ?
C18A C19A C20A C16A 3.4(11) . . . . ?
C20A C16A C17A Ti2 67.5(10) . . . . ?
C20A C16A C17A C18A 1.4(15) . . . . ?
C16B C17B C18B Ti2 63.5(18) . . . . ?
C16B C17B C18B C19B -1(2) . . . . ?
C17B C16B C20B Ti2 -66(2) . . . . ?
C17B C16B C20B C19B 3(3) . . . . ?
C17B C18B C19B Ti2 66.5(12) . . . . ?
C17B C18B C19B C20B 3.4(18) . . . . ?
C18B C19B C20B Ti2 65.1(10) . . . . ?
C18B C19B C20B C16B -4(2) . . . . ?
C20B C16B C17B Ti2 62.9(19) . . . . ?
C20B C16B C17B C18B -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_a983_0m
_database_code_depnum_ccdc_archive 'CCDC 2091038'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2021-06-19 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
njiang48@gatech.edu
_chemical_name_common            ?
_chemical_name_systematic        C30H30Cl6Ti3Tb
_chemical_formula_moiety         'Cl6 Tb1, 3(C10 H10 Ti)'
_chemical_formula_sum            'C30 H30 Cl6 Tb Ti3'
_chemical_formula_weight         905.86
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.8107(18)
_cell_length_b                   12.8107(18)
_cell_length_c                   11.571(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1644.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.935
_cell_measurement_theta_min      2.543
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1619 before and 0.1031 after correction.
The Ratio of minimum to maximum transmission is 0.5690.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             886
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0360
-1.00 0.00 0.00 0.0610
1.00 0.00 1.00 0.0940
-1.00 1.00 1.00 0.1380
1.00 -1.00 -1.00 0.1130
1.00 -1.00 0.00 0.0230
-1.00 1.00 0.00 0.1150
0.00 0.00 1.00 0.1190
0.00 0.00 -1.00 0.1540
0.00 -1.00 1.00 0.1050
0.00 1.00 -1.00 0.1260
0.00 1.00 0.00 0.0720
0.00 -1.00 0.00 0.0450
-1.00 -1.00 1.00 0.0970
1.00 1.00 -1.00 0.0840
1.00 1.00 0.00 0.0350
-1.00 -1.00 0.00 0.0600
0.00 -1.00 -1.00 0.1250
0.00 1.00 1.00 0.1180
-1.00 0.00 1.00 0.1210
1.00 0.00 -1.00 0.0930
-1.00 -1.00 -1.00 0.1080
1.00 1.00 1.00 0.0780

_exptl_crystal_preparation       'N.A.,Magnetic properties'
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      300
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1552
_reflns_number_total             1757
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Same fragment restrains
{C1B, C2B, C3B} sigma for 1-2: 0.002, 1-3: 0.004
as in
{C1A, C2A, C3A}
4. Others
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=1-FVAR(1)
 Sof(C1B)=Sof(H1B)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=0.5*FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C3A(H3A), C1B(H1B), C2B(H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3B(H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.333333 0.666667 0.750000 0.02883(11) Uani 1 6 d S T P . .
Ti1 Ti 0.62771(6) 0.64766(6) 0.750000 0.03217(17) Uani 1 2 d S T P A .
Cl1 Cl 0.51516(7) 0.71162(7) 0.60754(6) 0.03814(18) Uani 1 1 d . . . . .
C4 C 0.8303(4) 0.7198(4) 0.6905(5) 0.0735(13) Uani 1 1 d . U . . .
H4 H 0.857849 0.676068 0.641288 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7974(4) 0.8009(6) 0.6526(6) 0.0943(19) Uani 1 1 d . U . . .
H5 H 0.799560 0.826756 0.572544 0.113 Uiso 1 1 calc R U . A .
C6 C 0.7770(6) 0.8513(6) 0.750000 0.087(2) Uani 1 2 d S TU P A .
H6 H 0.762361 0.919405 0.750000 0.104 Uiso 1 2 calc R U P . .
C1A C 0.4436(9) 0.4563(10) 0.750000 0.0422(17) Uani 0.450(7) 2 d DS TU P A 1
H1A H 0.370414 0.455053 0.750000 0.051 Uiso 0.450(7) 2 calc R U P A 1
C2A C 0.5079(8) 0.4574(8) 0.6528(5) 0.0465(15) Uani 0.450(7) 1 d D U P A 1
H2A H 0.484303 0.454693 0.576327 0.056 Uiso 0.450(7) 1 calc R U P A 1
C3A C 0.6135(8) 0.4634(8) 0.6901(9) 0.0532(14) Uani 0.450(7) 1 d D U P A 1
H3A H 0.671612 0.455908 0.640826 0.064 Uiso 0.450(7) 1 calc R U P A 1
C1B C 0.6428(8) 0.4748(8) 0.750000 0.0422(17) Uani 0.550(7) 2 d DS T P A 2
H1B H 0.718062 0.472439 0.749999 0.051 Uiso 0.550(7) 2 calc R U P A 2
C2B C 0.5760(7) 0.4683(6) 0.6527(4) 0.0465(15) Uani 0.550(7) 1 d D . P A 2
H2B H 0.596751 0.461587 0.572544 0.056 Uiso 0.550(7) 1 calc R U P A 2
C3B C 0.4671(7) 0.4542(6) 0.6903(7) 0.0532(14) Uani 0.550(7) 1 d D . P A 2
H3B H 0.404577 0.446058 0.643280 0.064 Uiso 0.550(7) 1 calc R U P A 2


_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
Tb1 Cl1 2.6708(8) 11_667 ?
Tb1 Cl1 2.6708(8) 12_567 ?
Tb1 Cl1 2.6708(8) 10_557 ?
Tb1 Cl1 2.6708(8) 3_565 ?
Tb1 Cl1 2.6708(8) . ?
Tb1 Cl1 2.6708(8) 2_665 ?
Ti1 C4 2.380(4) 10_557 ?
Ti1 C4 2.380(4) . ?
Ti1 C5 2.363(5) . ?
Ti1 C5 2.362(5) 10_557 ?
Ti1 C6 2.339(6) . ?
Ti1 C3A 2.378(9) . ?
Ti1 C3A 2.378(9) 10_557 ?
Ti1 C1B 2.317(8) . ?
Ti1 C2B 2.338(6) 10_557 ?
Ti1 C2B 2.338(6) . ?
Ti1 C3B 2.399(7) . ?
Ti1 C3B 2.399(7) 10_557 ?
C4 C4 1.377(11) 10_557 ?
C4 H4 0.9800 . ?
C4 C5 1.373(8) . ?
C5 H5 0.9800 . ?
C5 C6 1.387(8) . ?
C6 H6 0.9800 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.390(6) . ?
C1A C2A 1.390(6) 10_557 ?
C2A H2A 0.9300 . ?
C2A C3A 1.385(9) . ?
C3A C3A 1.39(2) 10_557 ?
C3A H3A 0.9800 . ?
C1B H1B 0.9800 . ?
C1B C2B 1.391(6) . ?
C1B C2B 1.391(6) 10_557 ?
C2B H2B 0.9800 . ?
C2B C3B 1.385(9) . ?
C3B C3B 1.381(17) 10_557 ?
C3B H3B 0.9300 . ?

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
Cl1 Tb1 Cl1 76.22(3) 11_667 2_665 ?
Cl1 Tb1 Cl1 133.666(12) 11_667 . ?
Cl1 Tb1 Cl1 133.667(12) 2_665 10_557 ?
Cl1 Tb1 Cl1 133.667(12) 2_665 12_567 ?
Cl1 Tb1 Cl1 85.91(3) 2_665 3_565 ?
Cl1 Tb1 Cl1 85.91(3) 11_667 10_557 ?
Cl1 Tb1 Cl1 133.667(12) 11_667 3_565 ?
Cl1 Tb1 Cl1 85.91(3) 12_567 10_557 ?
Cl1 Tb1 Cl1 85.91(3) 2_665 . ?
Cl1 Tb1 Cl1 76.22(4) 3_565 12_567 ?
Cl1 Tb1 Cl1 85.91(3) 3_565 . ?
Cl1 Tb1 Cl1 76.22(4) 10_557 . ?
Cl1 Tb1 Cl1 133.668(12) 12_567 . ?
Cl1 Tb1 Cl1 85.91(3) 11_667 12_567 ?
Cl1 Tb1 Cl1 133.667(12) 3_565 10_557 ?
C4 Ti1 C4 33.6(3) 10_557 . ?
C4 Ti1 C3B 121.6(2) 10_557 10_557 ?
C4 Ti1 C3B 133.6(2) 10_557 . ?
C4 Ti1 C3B 121.6(2) . . ?
C4 Ti1 C3B 133.6(2) . 10_557 ?
C5 Ti1 C4 33.66(19) 10_557 10_557 ?
C5 Ti1 C4 56.19(19) 10_557 . ?
C5 Ti1 C4 33.66(19) . . ?
C5 Ti1 C4 56.19(19) . 10_557 ?
C5 Ti1 C5 57.0(3) 10_557 . ?
C5 Ti1 C3A 123.1(3) . 10_557 ?
C5 Ti1 C3A 123.1(3) 10_557 . ?
C5 Ti1 C3A 105.5(3) 10_557 10_557 ?
C5 Ti1 C3A 105.5(3) . . ?
C5 Ti1 C3B 132.8(3) 10_557 10_557 ?
C5 Ti1 C3B 132.8(3) . . ?
C5 Ti1 C3B 162.4(3) 10_557 . ?
C5 Ti1 C3B 162.4(3) . 10_557 ?
C6 Ti1 C4 56.1(2) . 10_557 ?
C6 Ti1 C4 56.1(2) . . ?
C6 Ti1 C5 34.31(19) . 10_557 ?
C6 Ti1 C5 34.31(19) . . ?
C6 Ti1 C3A 136.1(3) . 10_557 ?
C6 Ti1 C3A 136.1(3) . . ?
C6 Ti1 C3B 162.3(2) . 10_557 ?
C6 Ti1 C3B 162.3(2) . . ?
C3A Ti1 C4 89.8(3) 10_557 . ?
C3A Ti1 C4 80.1(3) 10_557 10_557 ?
C3A Ti1 C4 80.1(3) . . ?
C3A Ti1 C4 89.8(3) . 10_557 ?
C3A Ti1 C3A 33.9(5) 10_557 . ?
C3A Ti1 C3B 57.2(3) . 10_557 ?
C3A Ti1 C3B 44.8(3) 10_557 10_557 ?
C1B Ti1 C4 77.0(2) . . ?
C1B Ti1 C5 108.2(3) . . ?
C1B Ti1 C6 130.8(3) . . ?
C1B Ti1 C2B 34.77(17) . . ?
C1B Ti1 C3B 56.7(3) . . ?
C1B Ti1 C3B 56.7(3) . 10_557 ?
C2B Ti1 C4 87.7(2) . . ?
C2B Ti1 C4 103.8(2) 10_557 . ?
C2B Ti1 C5 137.5(2) 10_557 . ?
C2B Ti1 C5 106.1(3) . . ?
C2B Ti1 C6 140.2(2) . . ?
C2B Ti1 C6 140.2(2) 10_557 . ?
C2B Ti1 C3B 34.0(2) 10_557 10_557 ?
C2B Ti1 C3B 34.0(2) . . ?
C2B Ti1 C3B 56.5(3) 10_557 . ?
C2B Ti1 C3B 56.5(3) . 10_557 ?
C3B Ti1 C3B 33.5(4) 10_557 . ?
Ti1 Cl1 Tb1 95.90(3) . . ?
Ti1 C4 H4 125.5 . . ?
C4 C4 Ti1 73.18(13) 10_557 . ?
C4 C4 H4 125.5 10_557 . ?
C5 C4 Ti1 72.5(3) . . ?
C5 C4 C4 108.6(4) . 10_557 ?
C5 C4 H4 125.5 . . ?
Ti1 C5 H5 126.2 . . ?
C4 C5 Ti1 73.9(3) . . ?
C4 C5 H5 126.2 . . ?
C4 C5 C6 107.1(6) . . ?
C6 C5 Ti1 71.9(3) . . ?
C6 C5 H5 126.2 . . ?
Ti1 C6 H6 125.4 . . ?
C5 C6 Ti1 73.8(3) . . ?
C5 C6 Ti1 73.8(3) 10_557 . ?
C5 C6 C5 108.6(7) 10_557 . ?
C5 C6 H6 125.4 10_557 . ?
C5 C6 H6 125.4 . . ?
Ti1 C1A H1A 119.0 . . ?
C2A C1A Ti1 73.5(6) 10_557 . ?
C2A C1A Ti1 73.5(6) . . ?
C2A C1A H1A 126.0 10_557 . ?
C2A C1A H1A 126.0 . . ?
C2A C1A C2A 108.0(9) . 10_557 ?
Ti1 C2A H2A 120.8 . . ?
C1A C2A Ti1 73.0(6) . . ?
C1A C2A H2A 126.1 . . ?
C3A C2A Ti1 71.9(5) . . ?
C3A C2A C1A 107.8(6) . . ?
C3A C2A H2A 126.1 . . ?
Ti1 C3A H3A 125.6 . . ?
C2A C3A Ti1 74.6(5) . . ?
C2A C3A C3A 108.2(4) . 10_557 ?
C2A C3A H3A 125.6 . . ?
C3A C3A Ti1 73.1(3) 10_557 . ?
C3A C3A H3A 125.6 10_557 . ?
Ti1 C1B H1B 125.7 . . ?
C2B C1B Ti1 73.4(4) 10_557 . ?
C2B C1B Ti1 73.4(4) . . ?
C2B C1B H1B 125.7 . . ?
C2B C1B H1B 125.7 10_557 . ?
C2B C1B C2B 108.1(8) 10_557 . ?
Ti1 C2B H2B 125.9 . . ?
C1B C2B Ti1 71.8(4) . . ?
C1B C2B H2B 125.9 . . ?
C3B C2B Ti1 75.4(4) . . ?
C3B C2B C1B 107.6(6) . . ?
C3B C2B H2B 125.9 . . ?
Ti1 C3B H3B 122.0 . . ?
C2B C3B Ti1 70.6(4) . . ?
C2B C3B H3B 125.8 . . ?
C3B C3B Ti1 73.3(2) 10_557 . ?
C3B C3B C2B 108.3(4) 10_557 . ?
C3B C3B H3B 125.8 10_557 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 C4 C5 C6 64.8(4) . . . . ?
Ti1 C5 C6 C5 66.1(5) . . . 10_557 ?
Ti1 C1A C2A C3A 63.9(7) . . . . ?
Ti1 C2A C3A C3A 65.9(2) . . . 10_557 ?
Ti1 C1B C2B C3B -67.5(5) . . . . ?
Ti1 C2B C3B C3B -64.01(18) . . . 10_557 ?
C4 C4 C5 Ti1 -64.76(15) 10_557 . . . ?
C4 C4 C5 C6 0.0(4) 10_557 . . . ?
C4 C5 C6 Ti1 -66.0(3) . . . . ?
C4 C5 C6 C5 0.0(7) . . . 10_557 ?
C1A C2A C3A Ti1 -64.6(7) . . . . ?
C1A C2A C3A C3A 1.2(8) . . . 10_557 ?
C2A C1A C2A Ti1 -65.9(8) 10_557 . . . ?
C2A C1A C2A C3A -2.0(13) 10_557 . . . ?
C1B C2B C3B Ti1 65.1(5) . . . . ?
C1B C2B C3B C3B 1.1(6) . . . 10_557 ?
C2B C1B C2B Ti1 65.8(6) 10_557 . . . ?
C2B C1B C2B C3B -1.7(10) 10_557 . . . ?

_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C30H30Cl6TbTi3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_a741_0m
_database_code_depnum_ccdc_archive 'CCDC 2089336'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        C30H30Cl6GdTi3
_chemical_formula_moiety         'Cl6 Gd1, 3(C10 H10 Ti)'
_chemical_formula_sum            'C30 H30 Cl6 Gd Ti3'
_chemical_formula_weight         904.19
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.7286(4)
_cell_length_b                   12.7286(4)
_cell_length_c                   11.3424(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1591.46(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.3569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.3631.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_preparation       'N.A.,Magnetic properties'
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29818
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.577
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1667
_reflns_number_total             1703
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+5.7695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
2. Same fragment restrains
{C1B, C2B, C3B} sigma for 1-2: 0.005, 1-3: 0.01
as in
{C1A, C2A, C3A}
{C4B, C5B, C6B} sigma for 1-2: 0.005, 1-3: 0.01
as in
{C4A, C5A, C6A}
3. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=1-FVAR(1)
 Sof(C3B)=Sof(H3B)=0.5*(1-FVAR(2))
 Sof(C3A)=Sof(H3A)=0.5*FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=FVAR(1)
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-FVAR(2)
 Sof(C6B)=Sof(H6B)=0.5*(1-FVAR(3))
 Sof(C6A)=Sof(H6A)=0.5*FVAR(3)
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C1B(H1B), C5B(H5B), C6B(H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C4A(H4A), C2B(H2B), C3B(H3B), C4B(H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.333333 0.666667 0.750000 0.01698(9) Uani 1 6 d S T P . .
Cl1 Cl 0.28424(6) 0.48118(6) 0.60476(6) 0.02408(14) Uani 1 1 d . . . . .
Ti1 Ti 0.35049(5) 0.36998(6) 0.750000 0.02072(15) Uani 1 2 d S T P . .
C1A C 0.5449(4) 0.5332(5) 0.6895(5) 0.0318(9) Uani 0.619(5) 1 d D U P A 1
H1A H 0.552533 0.597180 0.640399 0.038 Uiso 0.619(5) 1 calc R U P A 1
C2A C 0.5315(4) 0.4217(5) 0.6505(4) 0.0285(8) Uani 0.619(5) 1 d D U P A 1
H2A H 0.539161 0.399850 0.567518 0.034 Uiso 0.619(5) 1 calc R U P A 1
C3A C 0.5268(6) 0.3584(5) 0.750000 0.0233(10) Uani 0.619(5) 2 d DS TU P A 1
H3A H 0.528786 0.280851 0.750001 0.028 Uiso 0.619(5) 2 calc R U P A 1
C4A C 0.2808(3) 0.1669(3) 0.6867(4) 0.0297(8) Uani 0.867(8) 1 d D U P A 1
H4A H 0.329464 0.148183 0.637316 0.036 Uiso 0.867(8) 1 calc R U P A 1
C5A C 0.1956(4) 0.1996(3) 0.6489(5) 0.0470(12) Uani 0.867(8) 1 d D U P A 1
H5A H 0.168783 0.198481 0.565835 0.056 Uiso 0.867(8) 1 calc R U P A 1
C6A C 0.1458(6) 0.2205(6) 0.750000 0.0460(16) Uani 0.867(8) 2 d DS TU P A 1
H6A H 0.076679 0.236917 0.750000 0.055 Uiso 0.867(8) 2 calc R U P A 1
C1B C 0.5339(7) 0.3841(7) 0.6904(9) 0.0318(9) Uani 0.381(5) 1 d D . P A 2
H1B H 0.541546 0.324247 0.639362 0.038 Uiso 0.381(5) 1 calc R U P A 2
C2B C 0.5420(7) 0.4935(7) 0.6510(5) 0.0285(8) Uani 0.381(5) 1 d D . P A 2
H2B H 0.546682 0.519346 0.571656 0.034 Uiso 0.381(5) 1 calc R U P A 2
C3B C 0.5418(9) 0.5542(8) 0.750000 0.0233(10) Uani 0.381(5) 2 d DS T P A 2
H3B H 0.541586 0.628732 0.750000 0.028 Uiso 0.381(5) 2 calc R U P A 2
C4B C 0.149(2) 0.219(2) 0.692(2) 0.0297(8) Uani 0.133(8) 1 d D . P A 2
H4B H 0.100516 0.238518 0.643257 0.036 Uiso 0.133(8) 1 calc R U P A 2
C5B C 0.232(2) 0.185(2) 0.6507(12) 0.0470(12) Uani 0.133(8) 1 d D . P A 2
H5B H 0.242974 0.167212 0.567083 0.056 Uiso 0.133(8) 1 calc R U P A 2
C6B C 0.285(3) 0.164(4) 0.750000 0.0460(16) Uani 0.133(8) 2 d DS T P A 2
H6B H 0.337848 0.127180 0.749999 0.055 Uiso 0.133(8) 2 calc R U P A 2


_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
Gd1 Cl1 2.6839(6) 3_565 ?
Gd1 Cl1 2.6839(6) 11_667 ?
Gd1 Cl1 2.6839(6) . ?
Gd1 Cl1 2.6839(6) 10_557 ?
Gd1 Cl1 2.6839(6) 2_665 ?
Gd1 Cl1 2.6839(6) 12_567 ?
Cl1 Ti1 2.5732(8) . ?
Ti1 C2A 2.345(4) . ?
Ti1 C2A 2.345(4) 10_557 ?
Ti1 C3A 2.321(6) . ?
Ti1 C4A 2.386(3) . ?
Ti1 C5A 2.372(4) 10_557 ?
Ti1 C5A 2.372(4) . ?
Ti1 C6A 2.335(6) . ?
Ti1 C1B 2.350(8) 10_557 ?
Ti1 C1B 2.350(8) . ?
Ti1 C5B 2.35(2) . ?
Ti1 C5B 2.35(2) 10_557 ?
Ti1 C6B 2.32(4) . ?
C1A C1A 1.372(12) 10_557 ?
C1A H1A 0.9500 . ?
C1A C2A 1.414(7) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.370(5) . ?
C3A H3A 1.0000 . ?
C4A C4A 1.436(8) 10_557 ?
C4A H4A 0.9500 . ?
C4A C5A 1.408(5) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.399(7) . ?
C6A H6A 1.0000 . ?
C1B C1B 1.35(2) 10_557 ?
C1B H1B 1.0000 . ?
C1B C2B 1.416(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.364(6) . ?
C3B H3B 0.9500 . ?
C4B C4B 1.32(5) 10_557 ?
C4B H4B 0.9500 . ?
C4B C5B 1.408(7) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.399(9) . ?
C6B H6B 1.0000 . ?

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
Cl1 Gd1 Cl1 75.73(3) 3_565 12_567 ?
Cl1 Gd1 Cl1 133.501(10) 3_565 10_557 ?
Cl1 Gd1 Cl1 133.501(10) 12_567 2_665 ?
Cl1 Gd1 Cl1 86.27(2) 12_567 11_667 ?
Cl1 Gd1 Cl1 133.501(11) 12_567 . ?
Cl1 Gd1 Cl1 86.27(2) 3_565 2_665 ?
Cl1 Gd1 Cl1 86.27(2) 3_565 . ?
Cl1 Gd1 Cl1 75.73(3) 11_667 2_665 ?
Cl1 Gd1 Cl1 86.27(2) 12_567 10_557 ?
Cl1 Gd1 Cl1 133.502(11) . 11_667 ?
Cl1 Gd1 Cl1 86.27(2) 11_667 10_557 ?
Cl1 Gd1 Cl1 133.501(10) 2_665 10_557 ?
Cl1 Gd1 Cl1 75.73(3) . 10_557 ?
Cl1 Gd1 Cl1 133.501(10) 3_565 11_667 ?
Cl1 Gd1 Cl1 86.27(2) . 2_665 ?
Ti1 Cl1 Gd1 95.44(2) . . ?
C2A Ti1 C2A 57.5(2) 10_557 . ?
C2A Ti1 C4A 103.29(17) 10_557 . ?
C2A Ti1 C4A 86.57(16) . . ?
C2A Ti1 C5A 137.71(18) . 10_557 ?
C2A Ti1 C5A 137.71(18) 10_557 . ?
C2A Ti1 C5A 105.94(18) . . ?
C2A Ti1 C5A 105.94(18) 10_557 10_557 ?
C2A Ti1 C1B 47.0(3) . 10_557 ?
C2A Ti1 C1B 16.4(2) 10_557 10_557 ?
C2A Ti1 C5B 123.9(5) . 10_557 ?
C2A Ti1 C5B 95.6(6) 10_557 10_557 ?
C3A Ti1 C2A 34.14(14) . 10_557 ?
C3A Ti1 C2A 34.14(14) . . ?
C3A Ti1 C4A 77.23(17) . . ?
C3A Ti1 C5A 109.25(18) . 10_557 ?
C3A Ti1 C5A 109.25(18) . . ?
C3A Ti1 C6A 132.0(2) . . ?
C3A Ti1 C1B 18.1(2) . 10_557 ?
C3A Ti1 C5B 95.2(6) . 10_557 ?
C5A Ti1 C4A 57.73(15) 10_557 . ?
C5A Ti1 C4A 34.43(13) . . ?
C5A Ti1 C5A 57.8(3) . 10_557 ?
C6A Ti1 C2A 140.20(16) . . ?
C6A Ti1 C2A 140.20(16) . 10_557 ?
C6A Ti1 C4A 57.20(17) . . ?
C6A Ti1 C5A 34.57(17) . 10_557 ?
C6A Ti1 C5A 34.57(17) . . ?
C6A Ti1 C1B 136.4(2) . 10_557 ?
C6A Ti1 C5B 44.8(6) . 10_557 ?
C1B Ti1 C5B 109.1(6) . 10_557 ?
C1B Ti1 C5B 109.1(6) 10_557 . ?
C1B Ti1 C5B 93.0(6) 10_557 10_557 ?
C1B Ti1 C5B 93.0(6) . . ?
C5B Ti1 C5B 57.2(9) . 10_557 ?
C6B Ti1 C1B 82.5(7) . . ?
C6B Ti1 C5B 34.9(4) . 10_557 ?
C6B Ti1 C5B 34.9(4) . . ?
Ti1 C1A H1A 121.9 . . ?
C1A C1A Ti1 73.40(14) 10_557 . ?
C1A C1A H1A 125.9 10_557 . ?
C1A C1A C2A 108.2(3) 10_557 . ?
C2A C1A Ti1 70.5(3) . . ?
C2A C1A H1A 125.9 . . ?
Ti1 C2A H2A 126.4 . . ?
C1A C2A Ti1 74.9(3) . . ?
C1A C2A H2A 126.4 . . ?
C3A C2A Ti1 72.0(3) . . ?
C3A C2A C1A 106.3(4) . . ?
C3A C2A H2A 126.4 . . ?
Ti1 C3A H3A 124.4 . . ?
C2A C3A Ti1 73.9(3) . . ?
C2A C3A Ti1 73.9(3) 10_557 . ?
C2A C3A C2A 110.9(5) . 10_557 ?
C2A C3A H3A 124.4 . . ?
C2A C3A H3A 124.4 10_557 . ?
Ti1 C4A H4A 120.9 . . ?
C4A C4A Ti1 72.49(10) 10_557 . ?
C4A C4A H4A 126.1 10_557 . ?
C5A C4A Ti1 72.3(2) . . ?
C5A C4A C4A 107.7(3) . 10_557 ?
C5A C4A H4A 126.1 . . ?
Ti1 C5A H5A 126.2 . . ?
C4A C5A Ti1 73.3(2) . . ?
C4A C5A H5A 126.2 . . ?
C6A C5A Ti1 71.3(3) . . ?
C6A C5A C4A 107.2(4) . . ?
C6A C5A H5A 126.2 . . ?
Ti1 C6A H6A 124.7 . . ?
C5A C6A Ti1 74.2(3) . . ?
C5A C6A Ti1 74.2(3) 10_557 . ?
C5A C6A C5A 110.1(6) 10_557 . ?
C5A C6A H6A 124.7 10_557 . ?
C5A C6A H6A 124.7 . . ?
Ti1 C1B H1B 125.4 . . ?
C1B C1B Ti1 73.3(2) 10_557 . ?
C1B C1B H1B 125.4 10_557 . ?
C1B C1B C2B 108.4(4) 10_557 . ?
C2B C1B Ti1 75.4(4) . . ?
C2B C1B H1B 125.4 . . ?
Ti1 C2B H2B 122.2 . . ?
C1B C2B Ti1 70.1(4) . . ?
C1B C2B H2B 126.9 . . ?
C3B C2B Ti1 72.5(5) . . ?
C3B C2B C1B 106.1(6) . . ?
C3B C2B H2B 126.9 . . ?
Ti1 C3B H3B 118.0 . . ?
C2B C3B Ti1 74.6(5) 10_557 . ?
C2B C3B Ti1 74.6(5) . . ?
C2B C3B H3B 124.6 . . ?
C2B C3B H3B 124.6 10_557 . ?
Ti1 C4B H4B 121.5 . . ?
C4B C4B Ti1 74.0(7) 10_557 . ?
C4B C4B H4B 125.4 10_557 . ?
C4B C4B C5B 109.3(9) 10_557 . ?
C5B C4B Ti1 70.8(14) . . ?
C5B C4B H4B 125.4 . . ?
Ti1 C5B H5B 126.2 . . ?
C4B C5B Ti1 74.8(14) . . ?
C4B C5B H5B 126.2 . . ?
C6B C5B Ti1 71(2) . . ?
C6B C5B C4B 107.1(9) . . ?
C6B C5B H5B 126.2 . . ?
Ti1 C6B H6B 126.0 . . ?
C5B C6B Ti1 74.0(19) 10_557 . ?
C5B C6B Ti1 74.0(19) . . ?
C5B C6B C5B 107.2(17) 10_557 . ?
C5B C6B H6B 126.0 . . ?
C5B C6B H6B 126.0 10_557 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 C1A C2A C3A -65.6(4) . . . . ?
Ti1 C2A C3A C2A -65.2(4) . . . 10_557 ?
Ti1 C4A C5A C6A -63.6(3) . . . . ?
Ti1 C5A C6A C5A -66.1(4) . . . 10_557 ?
Ti1 C1B C2B C3B 64.1(6) . . . . ?
Ti1 C2B C3B C2B 66.4(8) . . . 10_557 ?
Ti1 C4B C5B C6B 64(2) . . . . ?
Ti1 C5B C6B C5B 67(3) . . . 10_557 ?
C1A C1A C2A Ti1 64.16(13) 10_557 . . . ?
C1A C1A C2A C3A -1.5(4) 10_557 . . . ?
C1A C2A C3A Ti1 67.6(3) . . . . ?
C1A C2A C3A C2A 2.5(7) . . . 10_557 ?
C4A C4A C5A Ti1 64.28(12) 10_557 . . . ?
C4A C4A C5A C6A 0.7(4) 10_557 . . . ?
C4A C5A C6A Ti1 65.0(3) . . . . ?
C4A C5A C6A C5A -1.1(7) . . . 10_557 ?
C1B C1B C2B Ti1 -66.4(2) 10_557 . . . ?
C1B C1B C2B C3B -2.3(7) 10_557 . . . ?
C1B C2B C3B Ti1 -62.5(6) . . . . ?
C1B C2B C3B C2B 3.9(12) . . . 10_557 ?
C4B C4B C5B Ti1 -64.5(7) 10_557 . . . ?
C4B C4B C5B C6B 0(3) 10_557 . . . ?
C4B C5B C6B Ti1 -67(2) . . . . ?
C4B C5B C6B C5B 0(5) . . . 10_557 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_a737_0m
_database_code_depnum_ccdc_archive 'CCDC 2089335'
loop_
_audit_author_name
_audit_author_address
'Ningxin Jiang'
;Georgia Institute of Technology
United States of America
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C30H30Cl6TbTi3
_chemical_formula_moiety         'C30 H30 Cl6 Tb Ti3'
_chemical_formula_sum            'C30 H30 Cl6 Tb Ti3'
_chemical_formula_weight         905.86
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7966(8)
_cell_length_b                   21.4650(13)
_cell_length_c                   12.9750(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.419(2)
_cell_angle_gamma                90
_cell_volume                     3245.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.537
_cell_measurement_theta_min      2.580
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.6385
_exptl_absorpt_correction_T_min  0.4354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1167 before and 0.1066 after correction. The Ratio of minimum to maximum transmission is 0.6914. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1772
_exptl_crystal_preparation       
'Mix (Cp2TiCl)2 and TbCl3 in toluene, stir overnight,Magnetic properties'
_exptl_crystal_recrystallization_method 'Sovlent diffusion.'
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9261
_reflns_number_total             9885
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+3.9597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          N.A.
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C6(H6), C10(H10), C9(H9), C25(H25), C1(H1), C11(H11),
 C16(H16), C29(H29), C5(H5), C21(H21), C2(H2), C30(H30), C4(H4), C24(H24),
 C22(H22), C3(H3), C26(H26), C27(H27), C15(H15), C17(H17), C23(H23), C20(H20),
 C12(H12), C28(H28), C13(H13), C18(H18), C19(H19), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.44864(2) 0.27134(2) 0.35100(2) 0.01393(5) Uani 1 1 d . . . . .
Ti1 Ti 0.40171(4) 0.23977(2) 0.62838(4) 0.01432(9) Uani 1 1 d . . . . .
Ti3 Ti 0.51626(4) 0.12633(2) 0.20237(4) 0.01481(9) Uani 1 1 d . . . . .
Ti2 Ti 0.40261(4) 0.44282(2) 0.22813(4) 0.01764(9) Uani 1 1 d . . . . .
Cl2 Cl 0.28460(5) 0.28165(3) 0.42620(5) 0.01662(11) Uani 1 1 d . . . . .
Cl4 Cl 0.34545(6) 0.33092(3) 0.15773(5) 0.01878(12) Uani 1 1 d . . . . .
Cl6 Cl 0.35400(6) 0.16546(3) 0.25349(6) 0.01966(12) Uani 1 1 d . . . . .
Cl3 Cl 0.53155(6) 0.38579(3) 0.41389(6) 0.02120(12) Uani 1 1 d . . . . .
Cl1 Cl 0.55724(6) 0.22302(3) 0.55443(6) 0.02083(13) Uani 1 1 d . . . . .
Cl5 Cl 0.61080(6) 0.23195(3) 0.28966(5) 0.01701(12) Uani 1 1 d . . . . .
C7 C 0.5482(2) 0.30986(13) 0.7440(2) 0.0191(5) Uani 1 1 d . . . . .
H7 H 0.625611 0.305003 0.753882 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4996(3) 0.28401(15) 0.8132(2) 0.0236(6) Uani 1 1 d . . . . .
H8 H 0.537441 0.257973 0.877100 0.028 Uiso 1 1 calc R . . . .
C6 C 0.4630(3) 0.34432(13) 0.6571(2) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.472218 0.365996 0.597538 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3612(3) 0.34064(15) 0.6750(3) 0.0297(7) Uani 1 1 d . . . . .
H10 H 0.289960 0.359874 0.629868 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3840(3) 0.30376(17) 0.7706(3) 0.0304(7) Uani 1 1 d . . . . .
H9 H 0.330737 0.293652 0.801701 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5368(3) 0.16809(15) 0.0431(2) 0.0262(6) Uani 1 1 d . . . . .
H25 H 0.599644 0.194710 0.053403 0.031 Uiso 1 1 calc R . . . .
C1 C 0.2819(4) 0.15175(14) 0.5412(3) 0.0359(8) Uani 1 1 d . . . . .
H1 H 0.235723 0.150236 0.462102 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2638(3) 0.43714(17) 0.3032(4) 0.0395(9) Uani 1 1 d . . . . .
H11 H 0.262684 0.401957 0.347153 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4829(3) 0.52576(13) 0.1650(3) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.463451 0.567703 0.172604 0.031 Uiso 1 1 calc R . . . .
C29 C 0.6475(4) 0.09548(15) 0.3880(3) 0.0366(8) Uani 1 1 d . . . . .
H29 H 0.685794 0.125548 0.444864 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2501(3) 0.17692(15) 0.6240(4) 0.0384(8) Uani 1 1 d . . . . .
H5 H 0.179020 0.196352 0.610741 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4293(3) 0.18722(17) 0.0375(2) 0.0326(7) Uani 1 1 d . . . . .
H21 H 0.406431 0.228617 0.043880 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3931(4) 0.12949(14) 0.5963(4) 0.0395(9) Uani 1 1 d . . . . .
H2 H 0.436979 0.110051 0.561431 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5443(3) 0.06724(18) 0.3684(3) 0.0372(8) Uani 1 1 d . . . . .
H30 H 0.499148 0.074767 0.409660 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3407(4) 0.16837(17) 0.7280(3) 0.0407(9) Uani 1 1 d . . . . .
H4 H 0.341628 0.179770 0.799143 0.049 Uiso 1 1 calc R . . . .
C24 C 0.5355(3) 0.10347(16) 0.0309(3) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.597201 0.078599 0.031728 0.037 Uiso 1 1 calc R . . . .
C22 C 0.3609(3) 0.1317(2) 0.0201(3) 0.0415(9) Uani 1 1 d . . . . .
H22 H 0.283739 0.129744 0.011890 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4292(4) 0.14069(16) 0.7116(3) 0.0429(10) Uani 1 1 d . . . . .
H3 H 0.502511 0.130838 0.769035 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5176(3) 0.02654(17) 0.2799(3) 0.0392(8) Uani 1 1 d . . . . .
H26 H 0.450289 0.001677 0.248761 0.047 Uiso 1 1 calc R . . . .
C27 C 0.6048(4) 0.02762(15) 0.2432(3) 0.0390(9) Uani 1 1 d . . . . .
H27 H 0.608685 0.002792 0.184283 0.047 Uiso 1 1 calc R . . . .
C15 C 0.2045(3) 0.4444(2) 0.1858(4) 0.0401(9) Uani 1 1 d . . . . .
H15 H 0.154405 0.414668 0.135200 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4254(3) 0.48720(16) 0.0708(3) 0.0346(7) Uani 1 1 d . . . . .
H17 H 0.359581 0.498161 0.004750 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4277(4) 0.08166(19) 0.0174(3) 0.0386(8) Uani 1 1 d . . . . .
H23 H 0.404199 0.039291 0.007839 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5726(3) 0.49234(18) 0.2450(3) 0.0369(8) Uani 1 1 d . . . . .
H20 H 0.624666 0.506922 0.317188 0.044 Uiso 1 1 calc R . . . .
C12 C 0.3266(3) 0.4941(3) 0.3429(4) 0.0572(15) Uani 1 1 d . . . . .
H12 H 0.375864 0.504122 0.418919 0.069 Uiso 1 1 calc R . . . .
C28 C 0.6866(3) 0.07173(17) 0.3080(3) 0.0374(8) Uani 1 1 d . . . . .
H28 H 0.754474 0.083335 0.300014 0.045 Uiso 1 1 calc R . . . .
C13 C 0.3014(4) 0.53118(17) 0.2496(6) 0.0686(19) Uani 1 1 d . . . . .
H13 H 0.329889 0.572132 0.250563 0.082 Uiso 1 1 calc R . . . .
C18 C 0.4822(5) 0.42995(17) 0.0914(4) 0.0512(12) Uani 1 1 d . . . . .
H18 H 0.463051 0.395442 0.041039 0.061 Uiso 1 1 calc R . . . .
C19 C 0.5723(4) 0.43239(19) 0.1990(5) 0.0543(13) Uani 1 1 d . . . . .
H19 H 0.624300 0.399540 0.235211 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2303(4) 0.5007(3) 0.1569(5) 0.0613(16) Uani 1 1 d . . . . .
H14 H 0.202309 0.516525 0.081858 0.074 Uiso 1 1 calc R . . . .


_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
Tb1 Cl2 2.6647(6) . ?
Tb1 Cl4 2.6325(6) . ?
Tb1 Cl6 2.6392(6) . ?
Tb1 Cl3 2.6666(6) . ?
Tb1 Cl1 2.6346(7) . ?
Tb1 Cl5 2.6495(6) . ?
Ti1 Cl2 2.5857(8) . ?
Ti1 Cl1 2.5671(8) . ?
Ti1 C7 2.388(3) . ?
Ti1 C8 2.395(3) . ?
Ti1 C6 2.356(3) . ?
Ti1 C10 2.363(3) . ?
Ti1 C9 2.385(3) . ?
Ti1 C1 2.401(3) . ?
Ti1 C5 2.344(3) . ?
Ti1 C2 2.398(3) . ?
Ti1 C4 2.337(3) . ?
Ti1 C3 2.345(3) . ?
Ti3 Cl6 2.5681(8) . ?
Ti3 Cl5 2.5987(7) . ?
Ti3 C25 2.365(3) . ?
Ti3 C29 2.390(3) . ?
Ti3 C21 2.357(3) . ?
Ti3 C30 2.396(3) . ?
Ti3 C24 2.388(3) . ?
Ti3 C22 2.382(3) . ?
Ti3 C26 2.363(3) . ?
Ti3 C27 2.357(3) . ?
Ti3 C23 2.391(3) . ?
Ti3 C28 2.352(3) . ?
Ti2 Cl4 2.5663(8) . ?
Ti2 Cl3 2.5966(8) . ?
Ti2 C11 2.356(3) . ?
Ti2 C16 2.365(3) . ?
Ti2 C15 2.363(3) . ?
Ti2 C17 2.378(3) . ?
Ti2 C20 2.349(3) . ?
Ti2 C12 2.361(4) . ?
Ti2 C13 2.377(4) . ?
Ti2 C18 2.400(3) . ?
Ti2 C19 2.363(4) . ?
Ti2 C14 2.362(4) . ?
C7 C8 1.401(4) . ?
C7 C6 1.411(4) . ?
C8 C9 1.413(5) . ?
C6 C10 1.417(4) . ?
C10 C9 1.397(5) . ?
C25 C21 1.408(5) . ?
C25 C24 1.395(5) . ?
C1 C5 1.404(5) . ?
C1 C2 1.387(6) . ?
C11 C15 1.401(6) . ?
C11 C12 1.437(6) . ?
C16 C17 1.406(5) . ?
C16 C20 1.388(5) . ?
C29 C30 1.378(6) . ?
C29 C28 1.419(5) . ?
C5 C4 1.381(6) . ?
C21 C22 1.441(6) . ?
C2 C3 1.393(6) . ?
C30 C26 1.370(6) . ?
C4 C3 1.371(6) . ?
C24 C23 1.396(5) . ?
C22 C23 1.381(6) . ?
C26 C27 1.382(6) . ?
C27 C28 1.404(6) . ?
C15 C14 1.346(7) . ?
C17 C18 1.396(6) . ?
C20 C19 1.417(6) . ?
C12 C13 1.371(8) . ?
C13 C14 1.341(8) . ?
C18 C19 1.397(8) . ?

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
Cl2 Tb1 Cl3 94.90(2) . . ?
Cl4 Tb1 Cl2 98.49(2) . . ?
Cl4 Tb1 Cl6 90.67(2) . . ?
Cl4 Tb1 Cl3 79.83(2) . . ?
Cl4 Tb1 Cl1 174.12(2) . . ?
Cl4 Tb1 Cl5 90.89(2) . . ?
Cl6 Tb1 Cl2 88.409(19) . . ?
Cl6 Tb1 Cl3 170.29(2) . . ?
Cl6 Tb1 Cl5 80.933(19) . . ?
Cl1 Tb1 Cl2 80.50(2) . . ?
Cl1 Tb1 Cl6 95.09(2) . . ?
Cl1 Tb1 Cl3 94.46(2) . . ?
Cl1 Tb1 Cl5 91.21(2) . . ?
Cl5 Tb1 Cl2 165.896(19) . . ?
Cl5 Tb1 Cl3 97.12(2) . . ?
Cl1 Ti1 Cl2 83.29(2) . . ?
C7 Ti1 Cl2 113.16(7) . . ?
C7 Ti1 Cl1 78.12(7) . . ?
C7 Ti1 C8 34.07(9) . . ?
C7 Ti1 C1 166.94(11) . . ?
C7 Ti1 C2 134.32(13) . . ?
C8 Ti1 Cl2 136.20(8) . . ?
C8 Ti1 Cl1 105.32(8) . . ?
C8 Ti1 C1 138.70(11) . . ?
C8 Ti1 C2 122.19(13) . . ?
C6 Ti1 Cl2 81.06(7) . . ?
C6 Ti1 Cl1 86.19(8) . . ?
C6 Ti1 C7 34.60(9) . . ?
C6 Ti1 C8 57.44(10) . . ?
C6 Ti1 C10 34.96(11) . . ?
C6 Ti1 C9 57.38(11) . . ?
C6 Ti1 C1 158.46(11) . . ?
C6 Ti1 C2 162.97(12) . . ?
C10 Ti1 Cl2 81.05(9) . . ?
C10 Ti1 Cl1 120.67(9) . . ?
C10 Ti1 C7 57.34(10) . . ?
C10 Ti1 C8 57.31(11) . . ?
C10 Ti1 C9 34.22(13) . . ?
C10 Ti1 C1 132.59(13) . . ?
C10 Ti1 C2 161.80(13) . . ?
C9 Ti1 Cl2 112.58(10) . . ?
C9 Ti1 Cl1 134.92(8) . . ?
C9 Ti1 C7 56.80(10) . . ?
C9 Ti1 C8 34.40(11) . . ?
C9 Ti1 C1 124.83(13) . . ?
C9 Ti1 C2 133.70(13) . . ?
C1 Ti1 Cl2 78.83(8) . . ?
C1 Ti1 Cl1 99.00(11) . . ?
C5 Ti1 Cl2 92.79(11) . . ?
C5 Ti1 Cl1 132.21(9) . . ?
C5 Ti1 C7 143.60(13) . . ?
C5 Ti1 C8 109.74(13) . . ?
C5 Ti1 C6 140.39(12) . . ?
C5 Ti1 C10 105.48(12) . . ?
C5 Ti1 C9 90.46(13) . . ?
C5 Ti1 C1 34.39(13) . . ?
C5 Ti1 C2 56.61(12) . . ?
C5 Ti1 C3 56.92(14) . . ?
C2 Ti1 Cl2 101.60(11) . . ?
C2 Ti1 Cl1 77.50(9) . . ?
C2 Ti1 C1 33.60(14) . . ?
C4 Ti1 Cl2 127.10(11) . . ?
C4 Ti1 Cl1 127.06(11) . . ?
C4 Ti1 C7 114.88(11) . . ?
C4 Ti1 C8 82.08(11) . . ?
C4 Ti1 C6 134.65(11) . . ?
C4 Ti1 C10 107.50(13) . . ?
C4 Ti1 C9 77.85(13) . . ?
C4 Ti1 C1 56.66(12) . . ?
C4 Ti1 C5 34.31(15) . . ?
C4 Ti1 C2 56.44(13) . . ?
C4 Ti1 C3 34.05(16) . . ?
C3 Ti1 Cl2 134.12(10) . . ?
C3 Ti1 Cl1 93.05(12) . . ?
C3 Ti1 C7 110.67(11) . . ?
C3 Ti1 C8 88.96(13) . . ?
C3 Ti1 C6 144.54(12) . . ?
C3 Ti1 C10 136.09(15) . . ?
C3 Ti1 C9 102.14(15) . . ?
C3 Ti1 C1 56.51(12) . . ?
C3 Ti1 C2 34.12(14) . . ?
Cl6 Ti3 Cl5 83.26(2) . . ?
C25 Ti3 Cl6 119.70(8) . . ?
C25 Ti3 Cl5 81.39(8) . . ?
C25 Ti3 C29 134.39(14) . . ?
C25 Ti3 C30 163.14(12) . . ?
C25 Ti3 C24 34.14(11) . . ?
C25 Ti3 C22 57.47(12) . . ?
C25 Ti3 C23 56.79(12) . . ?
C29 Ti3 Cl6 97.88(10) . . ?
C29 Ti3 Cl5 78.23(8) . . ?
C29 Ti3 C30 33.47(14) . . ?
C29 Ti3 C23 138.09(13) . . ?
C21 Ti3 Cl6 85.68(9) . . ?
C21 Ti3 Cl5 82.64(9) . . ?
C21 Ti3 C25 34.69(12) . . ?
C21 Ti3 C29 159.95(13) . . ?
C21 Ti3 C30 161.62(13) . . ?
C21 Ti3 C24 57.31(12) . . ?
C21 Ti3 C22 35.40(14) . . ?
C21 Ti3 C26 143.75(14) . . ?
C21 Ti3 C27 134.83(12) . . ?
C21 Ti3 C23 57.39(13) . . ?
C30 Ti3 Cl6 77.15(9) . . ?
C30 Ti3 Cl5 101.55(11) . . ?
C24 Ti3 Cl6 135.51(9) . . ?
C24 Ti3 Cl5 112.12(9) . . ?
C24 Ti3 C29 125.54(13) . . ?
C24 Ti3 C30 133.95(13) . . ?
C24 Ti3 C23 33.98(13) . . ?
C22 Ti3 Cl6 78.99(9) . . ?
C22 Ti3 Cl5 115.98(12) . . ?
C22 Ti3 C29 164.63(15) . . ?
C22 Ti3 C30 132.22(15) . . ?
C22 Ti3 C24 56.60(13) . . ?
C22 Ti3 C23 33.65(14) . . ?
C26 Ti3 Cl6 92.93(11) . . ?
C26 Ti3 Cl5 133.24(10) . . ?
C26 Ti3 C25 137.00(13) . . ?
C26 Ti3 C29 56.07(13) . . ?
C26 Ti3 C30 33.44(14) . . ?
C26 Ti3 C24 102.97(14) . . ?
C26 Ti3 C22 108.81(15) . . ?
C26 Ti3 C23 88.89(14) . . ?
C27 Ti3 Cl6 126.91(10) . . ?
C27 Ti3 Cl5 126.32(11) . . ?
C27 Ti3 C25 108.69(12) . . ?
C27 Ti3 C29 56.79(12) . . ?
C27 Ti3 C30 56.12(12) . . ?
C27 Ti3 C24 78.44(12) . . ?
C27 Ti3 C22 113.11(15) . . ?
C27 Ti3 C26 34.04(14) . . ?
C27 Ti3 C23 81.34(14) . . ?
C23 Ti3 Cl6 107.00(11) . . ?
C23 Ti3 Cl5 136.83(10) . . ?
C23 Ti3 C30 121.55(14) . . ?
C28 Ti3 Cl6 131.73(10) . . ?
C28 Ti3 Cl5 91.63(10) . . ?
C28 Ti3 C25 106.70(12) . . ?
C28 Ti3 C29 34.80(14) . . ?
C28 Ti3 C21 141.37(12) . . ?
C28 Ti3 C30 56.88(12) . . ?
C28 Ti3 C24 90.76(14) . . ?
C28 Ti3 C22 142.61(15) . . ?
C28 Ti3 C26 57.20(13) . . ?
C28 Ti3 C27 34.69(15) . . ?
C28 Ti3 C23 109.00(16) . . ?
Cl4 Ti2 Cl3 82.38(2) . . ?
C11 Ti2 Cl4 86.90(10) . . ?
C11 Ti2 Cl3 83.70(10) . . ?
C11 Ti2 C16 133.79(12) . . ?
C11 Ti2 C15 34.55(15) . . ?
C11 Ti2 C17 139.19(14) . . ?
C11 Ti2 C12 35.47(16) . . ?
C11 Ti2 C13 56.78(14) . . ?
C11 Ti2 C18 157.37(17) . . ?
C11 Ti2 C19 163.91(15) . . ?
C11 Ti2 C14 56.45(13) . . ?
C16 Ti2 Cl4 133.01(8) . . ?
C16 Ti2 Cl3 118.44(9) . . ?
C16 Ti2 C17 34.49(11) . . ?
C16 Ti2 C13 77.04(13) . . ?
C16 Ti2 C18 56.80(11) . . ?
C15 Ti2 Cl4 79.08(10) . . ?
C15 Ti2 Cl3 115.57(12) . . ?
C15 Ti2 C16 119.12(14) . . ?
C15 Ti2 C17 107.20(15) . . ?
C15 Ti2 C13 55.31(16) . . ?
C15 Ti2 C18 124.96(17) . . ?
C17 Ti2 Cl4 100.80(8) . . ?
C17 Ti2 Cl3 136.84(10) . . ?
C17 Ti2 C18 33.98(14) . . ?
C20 Ti2 Cl4 124.99(11) . . ?
C20 Ti2 Cl3 85.30(9) . . ?
C20 Ti2 C11 144.35(16) . . ?
C20 Ti2 C16 34.25(12) . . ?
C20 Ti2 C15 151.50(15) . . ?
C20 Ti2 C17 57.39(13) . . ?
C20 Ti2 C12 109.73(16) . . ?
C20 Ti2 C13 99.02(15) . . ?
C20 Ti2 C18 57.39(15) . . ?
C20 Ti2 C19 35.01(15) . . ?
C20 Ti2 C14 118.51(17) . . ?
C12 Ti2 Cl4 121.99(14) . . ?
C12 Ti2 Cl3 84.48(14) . . ?
C12 Ti2 C16 102.64(17) . . ?
C12 Ti2 C15 57.11(14) . . ?
C12 Ti2 C17 125.71(18) . . ?
C12 Ti2 C13 33.6(2) . . ?
C12 Ti2 C18 158.72(18) . . ?
C12 Ti2 C19 142.22(18) . . ?
C12 Ti2 C14 55.93(18) . . ?
C13 Ti2 Cl4 134.38(13) . . ?
C13 Ti2 Cl3 115.79(18) . . ?
C13 Ti2 C17 92.72(18) . . ?
C13 Ti2 C18 126.67(18) . . ?
C18 Ti2 Cl4 76.98(9) . . ?
C18 Ti2 Cl3 109.33(14) . . ?
C19 Ti2 Cl4 90.00(12) . . ?
C19 Ti2 Cl3 80.24(13) . . ?
C19 Ti2 C16 57.08(12) . . ?
C19 Ti2 C15 158.92(18) . . ?
C19 Ti2 C17 56.89(16) . . ?
C19 Ti2 C13 132.49(14) . . ?
C19 Ti2 C18 34.10(19) . . ?
C14 Ti2 Cl4 105.71(17) . . ?
C14 Ti2 Cl3 138.05(12) . . ?
C14 Ti2 C16 86.39(15) . . ?
C14 Ti2 C15 33.12(17) . . ?
C14 Ti2 C17 83.06(15) . . ?
C14 Ti2 C13 32.9(2) . . ?
C14 Ti2 C18 112.60(18) . . ?
C14 Ti2 C19 139.31(15) . . ?
Ti1 Cl2 Tb1 97.40(2) . . ?
Ti2 Cl4 Tb1 99.13(2) . . ?
Ti3 Cl6 Tb1 98.38(2) . . ?
Ti2 Cl3 Tb1 97.50(2) . . ?
Ti1 Cl1 Tb1 98.63(2) . . ?
Ti3 Cl5 Tb1 97.35(2) . . ?
C8 C7 Ti1 73.24(16) . . ?
C8 C7 C6 108.6(3) . . ?
C6 C7 Ti1 71.44(15) . . ?
C7 C8 Ti1 72.69(15) . . ?
C7 C8 C9 107.5(3) . . ?
C9 C8 Ti1 72.39(16) . . ?
C7 C6 Ti1 73.97(16) . . ?
C7 C6 C10 107.4(3) . . ?
C10 C6 Ti1 72.79(17) . . ?
C6 C10 Ti1 72.25(16) . . ?
C9 C10 Ti1 73.76(18) . . ?
C9 C10 C6 108.0(3) . . ?
C8 C9 Ti1 73.21(16) . . ?
C10 C9 Ti1 72.02(16) . . ?
C10 C9 C8 108.5(3) . . ?
C21 C25 Ti3 72.35(17) . . ?
C24 C25 Ti3 73.83(17) . . ?
C24 C25 C21 108.6(3) . . ?
C5 C1 Ti1 70.57(18) . . ?
C2 C1 Ti1 73.08(19) . . ?
C2 C1 C5 107.4(3) . . ?
C15 C11 Ti2 72.98(19) . . ?
C15 C11 C12 105.4(4) . . ?
C12 C11 Ti2 72.5(2) . . ?
C17 C16 Ti2 73.27(17) . . ?
C20 C16 Ti2 72.27(17) . . ?
C20 C16 C17 108.6(3) . . ?
C30 C29 Ti3 73.48(19) . . ?
C30 C29 C28 107.9(3) . . ?
C28 C29 Ti3 71.13(19) . . ?
C1 C5 Ti1 75.0(2) . . ?
C4 C5 Ti1 72.6(2) . . ?
C4 C5 C1 107.8(3) . . ?
C25 C21 Ti3 72.96(17) . . ?
C25 C21 C22 106.5(3) . . ?
C22 C21 Ti3 73.2(2) . . ?
C1 C2 Ti1 73.32(18) . . ?
C1 C2 C3 107.9(3) . . ?
C3 C2 Ti1 70.84(19) . . ?
C29 C30 Ti3 73.05(19) . . ?
C26 C30 Ti3 71.97(19) . . ?
C26 C30 C29 108.8(3) . . ?
C5 C4 Ti1 73.1(2) . . ?
C3 C4 Ti1 73.3(2) . . ?
C3 C4 C5 108.6(3) . . ?
C25 C24 Ti3 72.03(16) . . ?
C25 C24 C23 108.2(3) . . ?
C23 C24 Ti3 73.13(18) . . ?
C21 C22 Ti3 71.38(18) . . ?
C23 C22 Ti3 73.5(2) . . ?
C23 C22 C21 107.8(3) . . ?
C2 C3 Ti1 75.04(19) . . ?
C4 C3 Ti1 72.7(2) . . ?
C4 C3 C2 108.3(3) . . ?
C30 C26 Ti3 74.6(2) . . ?
C30 C26 C27 108.7(3) . . ?
C27 C26 Ti3 72.75(19) . . ?
C26 C27 Ti3 73.2(2) . . ?
C26 C27 C28 108.2(3) . . ?
C28 C27 Ti3 72.46(18) . . ?
C11 C15 Ti2 72.47(19) . . ?
C14 C15 Ti2 73.4(2) . . ?
C14 C15 C11 108.6(4) . . ?
C16 C17 Ti2 72.24(18) . . ?
C18 C17 Ti2 73.9(2) . . ?
C18 C17 C16 107.9(4) . . ?
C24 C23 Ti3 72.89(17) . . ?
C22 C23 Ti3 72.80(18) . . ?
C22 C23 C24 109.0(3) . . ?
C16 C20 Ti2 73.48(18) . . ?
C16 C20 C19 107.2(4) . . ?
C19 C20 Ti2 73.0(2) . . ?
C11 C12 Ti2 72.06(19) . . ?
C13 C12 Ti2 73.8(3) . . ?
C13 C12 C11 106.5(4) . . ?
C29 C28 Ti3 74.07(19) . . ?
C27 C28 Ti3 72.9(2) . . ?
C27 C28 C29 106.2(3) . . ?
C12 C13 Ti2 72.5(2) . . ?
C14 C13 Ti2 72.9(2) . . ?
C14 C13 C12 109.5(4) . . ?
C17 C18 Ti2 72.15(19) . . ?
C17 C18 C19 107.9(3) . . ?
C19 C18 Ti2 71.5(2) . . ?
C20 C19 Ti2 72.0(2) . . ?
C18 C19 Ti2 74.4(2) . . ?
C18 C19 C20 108.2(4) . . ?
C15 C14 Ti2 73.5(2) . . ?
C13 C14 Ti2 74.2(2) . . ?
C13 C14 C15 109.9(4) . . ?


_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C30H30Cl6TbTi3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
