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#$Date: 2023-05-05 04:05:18 +0300 (Fri, 05 May 2023) $
#$Revision: 283166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568694
loop_
_publ_author_name
'Jiang, Ningxin'
'Nakritskaia, Daria D.'
'Xie, Jiaze'
'Ramanathan, Arun'
'Varganov, Sergey A.'
'La Pierre, Henry S.'
_publ_section_title
;
 Tuning symmetry and magnetic blocking of an exchange-coupled lanthanide
 ion in isomeric, tetrametallic complexes:
 [LnCl₆(TiCp₂)₃].
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              4302
_journal_page_last               4307
_journal_paper_doi               10.1039/d2sc06263a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'Cl6 Tb1, 3(C10 H10 Ti)'
_chemical_formula_sum            'C30 H30 Cl6 Tb Ti3'
_chemical_formula_weight         905.86
_chemical_name_systematic        C30H30Cl6Ti3Tb
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-19 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.8107(18)
_cell_length_b                   12.8107(18)
_cell_length_c                   11.571(2)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.935
_cell_measurement_theta_min      2.543
_cell_volume                     1644.6(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_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)'
_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_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_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_standards_number         0
_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_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_description       needle
_exptl_crystal_F_000             886
_exptl_crystal_preparation       'N.A.,Magnetic properties'
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.123
_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_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1552
_reflns_number_total             1757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06263a2.cif
_cod_data_source_block           mo_a983_0m
_cod_depositor_comments
'Adding full bibliography for 1568691--1568696.cif.'
_cod_original_cell_volume        1644.6(6)
_cod_database_code               1568694
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.427
_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)
;
_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id C30H30Cl6TbTi3
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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
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_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_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 . . . ?
