#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:44:25 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061890.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_7061890
loop_
_publ_author_name
'Vithana, Vidushi P.'
'Guo, Zhifang'
'Deacon, Glen B.'
'Somers, Anthony E.'
'Junk, Peter C.'
_publ_section_title
;
 Synthesis, structure, and corrosion inhibiting properties of REIII
 3-thiophenecarboxylate complexes
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19104
_journal_page_last               19111
_journal_paper_doi               10.1039/D2NJ03556A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C30 H26 Lu2 O16 S6, H2 O'
_chemical_formula_sum            'C30 H28 Lu2 O17 S6'
_chemical_formula_weight         1202.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.308(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8729(3)
_cell_length_b                   19.2032(5)
_cell_length_c                   11.0534(4)
_cell_measurement_reflns_used    14414
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      32.1900
_cell_measurement_theta_min      3.7000
_cell_volume                     1878.57(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  52.00   0.50    0.56    --   -8.90  38.00  60.00   96
  2  ω    -42.00  16.00   0.50    0.56    --    9.22 -87.00  64.00  116
  3  ω    -36.00  21.00   0.50    0.56    --   -8.90  87.00-177.00  114
  4  ω    -42.00  18.00   0.50    0.56    --   -8.90 -87.00  64.00  120
  5  ω    -23.00  24.00   0.50    0.56    --   -8.90 -99.00 -60.00   94
  6  ω    -23.00  24.00   0.50    0.56    --   -8.90 -99.00-120.00   94
  7  ω    -23.00  23.00   0.50    0.56    --   -8.90 -99.00-180.00   92
  8  ω    -22.00  23.00   0.50    0.56    --   -8.90 -99.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170704000
_diffrn_orient_matrix_UB_12      -0.0183657000
_diffrn_orient_matrix_UB_13      0.0607282000
_diffrn_orient_matrix_UB_21      -0.0315933000
_diffrn_orient_matrix_UB_22      0.0274683000
_diffrn_orient_matrix_UB_23      0.0221455000
_diffrn_orient_matrix_UB_31      -0.0716713000
_diffrn_orient_matrix_UB_32      -0.0164709000
_diffrn_orient_matrix_UB_33      -0.0307923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.145
_diffrn_reflns_theta_min         3.705
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0172P)²+4.1736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4901
_reflns_number_total             5615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03556a2.cif
_cod_data_source_block           mx138_21_auto
_cod_depositor_comments
'Adding full bibliography for 7061882--7061892.cif.'
_cod_database_code               7061890
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Lu S O C H'
_chemical_oxdiff_usercomment     'colourless block'
_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.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C4-C3 \\sim C4A-C5
 with sigma of 0.02
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 C9-C8 \\sim C9A-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
Uanis(C4A) = Uanis(C4)
Uanis(C14) = Uanis(C14A)
Uanis(S3) = Uanis(S3A)
Uanis(S2A) = Uanis(S2)
Uanis(C9) = Uanis(C9A)
4. Others
 Sof(S2)=Sof(H10A)=Sof(H8BB)=Sof(C9)=Sof(H9)=1-FVAR(1)
 Sof(S2A)=Sof(H10)=Sof(H8AA)=Sof(C9A)=Sof(H9A)=FVAR(1)
 Sof(S3A)=Sof(H13A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=1-FVAR(2)
 Sof(S3)=Sof(H13)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(2)
 Sof(S1A)=Sof(H5B)=Sof(H3B)=Sof(C4A)=Sof(H4A)=1-FVAR(3)
 Sof(S1)=Sof(H5A)=Sof(H3A)=Sof(C4)=Sof(H4)=FVAR(3)
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
5.a Free rotating group:
 O9(H9B,H9C)
5.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10A), C10(H10), C8(H8AA), C8(H8BB), C5(H5A), C5(H5B), C3(H3B), C3(H3A),
 C13(H13A), C13(H13), C15(H15), C15(H15A), C14(H14), C9(H9), C9A(H9A),
 C14A(H14A), C4A(H4A), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.696
_oxdiff_exptl_absorpt_empirical_full_min 0.624
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'
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
Lu1 Lu 0.24739(2) 0.49358(2) 0.54938(2) 0.01130(5) Uani 1 1 d . . . . .
S2A S 0.7079(3) 0.22233(16) 0.8104(3) 0.0347(5) Uani 0.580(4) 1 d . . P A 1
S1 S -0.0047(9) 0.3728(3) -0.0799(7) 0.0292(7) Uani 0.469(4) 1 d . . P B 1
S1A S 0.1509(4) 0.4178(2) -0.0687(5) 0.0292(7) Uani 0.531(4) 1 d . . P B 2
O5 O 0.0992(3) 0.42454(14) 0.5941(3) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.4581(2) 0.56207(12) 0.6078(2) 0.0156(4) Uani 1 1 d . . . . .
H7A H 0.538646 0.535900 0.638062 0.023 Uiso 1 1 d R U . . .
H7B H 0.455818 0.581599 0.535599 0.023 Uiso 1 1 d R U . . .
O2 O 0.2798(2) 0.50001(11) 0.3461(2) 0.0149(4) Uani 1 1 d . . . . .
O1 O 0.0740(2) 0.45168(13) 0.3348(2) 0.0172(5) Uani 1 1 d . . . . .
S3 S 0.0060(4) 0.18509(17) 0.6780(4) 0.0452(6) Uani 0.534(3) 1 d . . P C 1
O8 O 0.2264(3) 0.55052(13) 0.7291(2) 0.0191(5) Uani 1 1 d . . . . .
H8A H 0.276748 0.527210 0.804550 0.029 Uiso 1 1 d R U . . .
H8B H 0.132006 0.549069 0.717090 0.029 Uiso 1 1 d R U . . .
O3 O 0.4031(2) 0.39796(12) 0.5585(2) 0.0163(5) Uani 1 1 d . . . . .
O6 O -0.1420(3) 0.40309(13) 0.5340(3) 0.0258(6) Uani 1 1 d . . . . .
O4 O 0.4352(3) 0.44281(13) 0.7525(2) 0.0198(5) Uani 1 1 d . . . . .
S2 S 0.7116(4) 0.2476(2) 0.9361(5) 0.0347(5) Uani 0.420(4) 1 d . . P A 2
C11 C -0.0061(4) 0.38489(17) 0.5855(3) 0.0141(6) Uani 1 1 d . . . . .
S3A S 0.2071(4) 0.21619(15) 0.7676(3) 0.0452(6) Uani 0.466(3) 1 d . . P C 2
C1 C 0.1593(3) 0.46598(17) 0.2795(3) 0.0144(6) Uani 1 1 d . . . . .
C12 C 0.0329(4) 0.31363(17) 0.6400(3) 0.0169(6) Uani 1 1 d . . . . .
C6 C 0.4637(3) 0.39549(18) 0.6874(3) 0.0150(6) Uani 1 1 d . . . . .
C7 C 0.5631(4) 0.33652(18) 0.7589(3) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.1234(4) 0.44091(18) 0.1422(3) 0.0163(6) Uani 1 1 d . . . . .
C10 C 0.6194(4) 0.3249(2) 0.8982(4) 0.0267(8) Uani 1 1 d D . . . .
H10A H 0.607784 0.355244 0.960725 0.032 Uiso 0.420(4) 1 calc R U P A 2
H10 H 0.596289 0.355145 0.954377 0.032 Uiso 0.580(4) 1 calc R U P A 1
C8 C 0.6066(5) 0.2845(2) 0.6961(4) 0.0313(9) Uani 1 1 d D . . . .
H8AA H 0.583208 0.283683 0.603019 0.038 Uiso 0.580(4) 1 calc R U P A 1
H8BB H 0.565724 0.281645 0.600643 0.038 Uiso 0.420(4) 1 calc R U P A 2
C5 C 0.0025(4) 0.3970(2) 0.0669(4) 0.0246(8) Uani 1 1 d D . . . .
H5A H -0.069298 0.382336 0.096988 0.029 Uiso 0.469(4) 1 calc R U P B 1
H5B H -0.072266 0.382880 0.093800 0.029 Uiso 0.531(4) 1 calc R U P B 2
C3 C 0.2122(4) 0.4559(2) 0.0770(4) 0.0254(8) Uani 1 1 d D . . . .
H3B H 0.298840 0.485021 0.113599 0.030 Uiso 0.531(4) 1 calc R U P B 2
H3A H 0.288849 0.490443 0.110222 0.030 Uiso 0.469(4) 1 calc R U P B 1
C13 C 0.1774(5) 0.2901(2) 0.7252(4) 0.0336(9) Uani 1 1 d D . . . .
H13A H 0.259083 0.322207 0.756937 0.040 Uiso 0.466(3) 1 calc R U P C 2
H13 H 0.271470 0.312834 0.749956 0.040 Uiso 0.534(3) 1 calc R U P C 1
C15 C -0.0730(5) 0.2603(2) 0.6104(4) 0.0345(9) Uani 1 1 d D . . . .
H15 H -0.178564 0.266415 0.557417 0.041 Uiso 0.534(3) 1 calc R U P C 1
H15A H -0.172962 0.267161 0.541960 0.041 Uiso 0.466(3) 1 calc R U P C 2
C14 C 0.1426(8) 0.2080(4) 0.7754(8) 0.0187(13) Uani 0.534(3) 1 d D . P C 1
H14 H 0.206617 0.183750 0.855457 0.022 Uiso 0.534(3) 1 calc R U P C 1
C9 C 0.7170(13) 0.2348(8) 0.7830(12) 0.0197(15) Uani 0.420(4) 1 d D . P A 2
H9 H 0.777173 0.203228 0.761633 0.024 Uiso 0.420(4) 1 calc R U P A 2
C9A C 0.7108(9) 0.2667(5) 0.9494(10) 0.0197(15) Uani 0.580(4) 1 d D . P A 1
H9A H 0.764157 0.253725 1.041620 0.024 Uiso 0.580(4) 1 calc R U P A 1
C14A C -0.0308(13) 0.1901(6) 0.6869(13) 0.0187(13) Uani 0.466(3) 1 d D . P C 2
H14A H -0.086219 0.151452 0.695117 0.022 Uiso 0.466(3) 1 calc R U P C 2
O9 O 0.4615(7) 0.5224(4) 0.9725(6) 0.0352(14) Uani 0.5 1 d G . P D -1
H9B H 0.495018 0.529032 1.058863 0.053 Uiso 0.5 1 d G U P D -1
H9C H 0.475982 0.478283 0.964832 0.053 Uiso 0.5 1 d G U P D -1
C4A C 0.006(2) 0.3756(11) -0.059(2) 0.026(3) Uani 0.531(4) 1 d D . P B 2
H4A H -0.061655 0.343776 -0.123341 0.031 Uiso 0.531(4) 1 calc R U P B 2
C4 C 0.1821(17) 0.4155(9) -0.046(2) 0.026(3) Uani 0.469(4) 1 d D . P B 1
H4 H 0.240196 0.411958 -0.095330 0.031 Uiso 0.469(4) 1 calc R U P B 1
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Lu1 O7 153.67(9) . . ?
O5 Lu1 O2 128.35(9) . . ?
O5 Lu1 O1 76.19(9) . . ?
O5 Lu1 O8 76.90(9) . . ?
O5 Lu1 O3 90.40(9) . . ?
O5 Lu1 O6 113.24(10) . 3_566 ?
O5 Lu1 O4 81.90(10) . . ?
O7 Lu1 O2 75.80(8) . . ?
O7 Lu1 O1 129.66(8) . . ?
O7 Lu1 O8 84.52(8) . . ?
O7 Lu1 O3 86.67(8) . . ?
O7 Lu1 O4 75.01(8) . . ?
O1 Lu1 O2 54.46(8) . . ?
O1 Lu1 O3 86.94(8) . . ?
O1 Lu1 O4 135.75(8) . . ?
O8 Lu1 O2 149.35(8) . . ?
O8 Lu1 O1 135.06(8) . . ?
O8 Lu1 O3 128.47(8) . . ?
O8 Lu1 O4 73.72(8) . . ?
O3 Lu1 O2 74.19(8) . . ?
O3 Lu1 O4 54.98(8) . . ?
O6 Lu1 O7 78.82(9) 3_566 . ?
O6 Lu1 O2 78.48(9) 3_566 . ?
O6 Lu1 O1 83.75(9) 3_566 . ?
O6 Lu1 O8 74.77(9) 3_566 . ?
O6 Lu1 O3 151.48(9) 3_566 . ?
O6 Lu1 O4 140.48(9) 3_566 . ?
O4 Lu1 O2 121.83(8) . . ?
C8 S2A C9A 94.9(5) . . ?
C5 S1 C4 94.0(9) . . ?
C3 S1A C4A 96.1(8) . . ?
C11 O5 Lu1 164.4(2) . . ?
Lu1 O7 H7A 109.6 . . ?
Lu1 O7 H7B 109.6 . . ?
H7A O7 H7B 104.4 . . ?
C1 O2 Lu1 92.09(18) . . ?
C1 O1 Lu1 93.98(18) . . ?
C14 S3 C15 100.3(4) . . ?
Lu1 O8 H8A 109.8 . . ?
Lu1 O8 H8B 109.9 . . ?
H8A O8 H8B 104.0 . . ?
C6 O3 Lu1 92.91(19) . . ?
C11 O6 Lu1 130.0(2) . 3_566 ?
C6 O4 Lu1 91.95(19) . . ?
C10 S2 C9 97.4(7) . . ?
O5 C11 C12 118.2(3) . . ?
O6 C11 O5 123.3(3) . . ?
O6 C11 C12 118.5(3) . . ?
C13 S3A C14A 93.7(4) . . ?
O2 C1 O1 118.9(3) . . ?
O2 C1 C2 120.0(3) . . ?
O1 C1 C2 121.0(3) . . ?
C13 C12 C11 125.5(3) . . ?
C13 C12 C15 110.9(4) . . ?
C15 C12 C11 123.5(3) . . ?
O3 C6 C7 119.8(3) . . ?
O4 C6 O3 119.7(3) . . ?
O4 C6 C7 120.5(3) . . ?
C10 C7 C6 123.8(3) . . ?
C8 C7 C6 124.3(3) . . ?
C8 C7 C10 111.9(3) . . ?
C5 C2 C1 124.2(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 C5 112.6(3) . . ?
S2 C10 H10A 125.7 . . ?
C7 C10 S2 108.6(3) . . ?
C7 C10 H10A 125.7 . . ?
C7 C10 H10 121.8 . . ?
C9A C10 C7 116.5(5) . . ?
C9A C10 H10 121.8 . . ?
S2A C8 H8AA 125.0 . . ?
C7 C8 S2A 110.1(3) . . ?
C7 C8 H8AA 125.0 . . ?
C7 C8 H8BB 121.6 . . ?
C7 C8 C9 116.8(7) . . ?
C9 C8 H8BB 121.6 . . ?
S1 C5 H5A 123.0 . . ?
C2 C5 S1 114.1(4) . . ?
C2 C5 H5A 123.0 . . ?
C2 C5 H5B 124.3 . . ?
C2 C5 C4A 111.4(9) . . ?
C4A C5 H5B 124.3 . . ?
S1A C3 H3B 123.9 . . ?
C2 C3 S1A 112.2(3) . . ?
C2 C3 H3B 123.9 . . ?
C2 C3 H3A 121.5 . . ?
C2 C3 C4 117.0(8) . . ?
C4 C3 H3A 121.5 . . ?
S3A C13 H13A 119.2 . . ?
C12 C13 S3A 121.6(4) . . ?
C12 C13 H13A 119.2 . . ?
C12 C13 H13 128.6 . . ?
C12 C13 C14 102.7(4) . . ?
C14 C13 H13 128.6 . . ?
S3 C15 H15 123.8 . . ?
C12 C15 S3 112.4(4) . . ?
C12 C15 H15 123.8 . . ?
C12 C15 H15A 119.4 . . ?
C12 C15 C14A 121.3(6) . . ?
C14A C15 H15A 119.4 . . ?
S3 C14 C13 107.5(5) . . ?
S3 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
S2 C9 H9 128.8 . . ?
C8 C9 S2 102.4(9) . . ?
C8 C9 H9 128.8 . . ?
S2A C9A H9A 126.9 . . ?
C10 C9A S2A 106.2(7) . . ?
C10 C9A H9A 126.9 . . ?
S3A C14A H14A 134.9 . . ?
C15 C14A S3A 90.2(5) . . ?
C15 C14A H14A 134.9 . . ?
H9B O9 H9C 104.5 . . ?
S1A C4A H4A 126.2 . . ?
C5 C4A S1A 107.5(13) . . ?
C5 C4A H4A 126.2 . . ?
S1 C4 H4 129.6 . . ?
C3 C4 S1 100.8(12) . . ?
C3 C4 H4 129.6 . . ?
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
Lu1 O5 2.187(2) . ?
Lu1 O7 2.299(2) . ?
Lu1 O2 2.409(2) . ?
Lu1 O1 2.367(2) . ?
Lu1 O8 2.355(2) . ?
Lu1 O3 2.368(2) . ?
Lu1 O6 2.240(3) 3_566 ?
Lu1 O4 2.396(2) . ?
S2A C8 1.703(5) . ?
S2A C9A 1.746(8) . ?
S1 C5 1.659(7) . ?
S1 C4 1.90(2) . ?
S1A C3 1.623(6) . ?
S1A C4A 1.69(2) . ?
O5 C11 1.258(4) . ?
O7 H7A 0.8723 . ?
O7 H7B 0.8726 . ?
O2 C1 1.268(4) . ?
O1 C1 1.270(4) . ?
S3 C15 1.653(6) . ?
S3 C14 1.372(9) . ?
O8 H8A 0.8809 . ?
O8 H8B 0.8817 . ?
O3 C6 1.278(4) . ?
O6 C11 1.253(4) . ?
O4 C6 1.266(4) . ?
S2 C10 1.693(5) . ?
S2 C9 1.733(12) . ?
C11 C12 1.476(4) . ?
S3A C13 1.483(5) . ?
S3A C14A 2.169(12) . ?
C1 C2 1.478(4) . ?
C12 C13 1.391(5) . ?
C12 C15 1.396(5) . ?
C6 C7 1.477(4) . ?
C7 C10 1.403(5) . ?
C7 C8 1.389(5) . ?
C2 C5 1.395(5) . ?
C2 C3 1.389(5) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9A 1.388(10) . ?
C8 H8AA 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 C9 1.446(13) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.463(18) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.48(2) . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.757(8) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.546(11) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9A H9A 0.9500 . ?
C14A H14A 0.9500 . ?
O9 H9B 0.8700 . ?
O9 H9C 0.8699 . ?
C4A H4A 0.9500 . ?
C4 H4 0.9500 . ?
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
Lu1 O5 C11 O6 -60.5(11) . . . . ?
Lu1 O5 C11 C12 120.2(9) . . . . ?
Lu1 O2 C1 O1 7.2(3) . . . . ?
Lu1 O2 C1 C2 -170.1(3) . . . . ?
Lu1 O1 C1 O2 -7.4(3) . . . . ?
Lu1 O1 C1 C2 169.9(3) . . . . ?
Lu1 O3 C6 O4 -7.2(3) . . . . ?
Lu1 O3 C6 C7 171.2(3) . . . . ?
Lu1 O6 C11 O5 -2.9(5) 3_566 . . . ?
Lu1 O6 C11 C12 176.4(2) 3_566 . . . ?
Lu1 O4 C6 O3 7.1(3) . . . . ?
Lu1 O4 C6 C7 -171.3(3) . . . . ?
O5 C11 C12 C13 14.2(5) . . . . ?
O5 C11 C12 C15 -165.0(3) . . . . ?
O2 C1 C2 C5 173.0(3) . . . . ?
O2 C1 C2 C3 -3.5(5) . . . . ?
O1 C1 C2 C5 -4.3(5) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
O3 C6 C7 C10 -171.9(3) . . . . ?
O3 C6 C7 C8 5.2(5) . . . . ?
O6 C11 C12 C13 -165.2(3) . . . . ?
O6 C11 C12 C15 15.6(5) . . . . ?
O4 C6 C7 C10 6.5(5) . . . . ?
O4 C6 C7 C8 -176.4(3) . . . . ?
C11 C12 C13 S3A -175.8(3) . . . . ?
C11 C12 C13 C14 170.1(4) . . . . ?
C11 C12 C15 S3 176.2(3) . . . . ?
C11 C12 C15 C14A -170.5(6) . . . . ?
C1 C2 C5 S1 -176.1(4) . . . . ?
C1 C2 C5 C4A -174.1(10) . . . . ?
C1 C2 C3 S1A 176.6(3) . . . . ?
C1 C2 C3 C4 167.2(8) . . . . ?
C12 C13 C14 S3 24.0(6) . . . . ?
C12 C15 C14A S3A -13.7(7) . . . . ?
C6 C7 C10 S2 173.8(3) . . . . ?
C6 C7 C10 C9A 179.7(5) . . . . ?
C6 C7 C8 S2A -175.0(3) . . . . ?
C6 C7 C8 C9 173.6(6) . . . . ?
C7 C10 C9A S2A -5.6(7) . . . . ?
C7 C8 C9 S2 16.3(9) . . . . ?
C2 C5 C4A S1A -3.9(16) . . . . ?
C2 C3 C4 S1 12.3(12) . . . . ?
C10 S2 C9 C8 -15.4(8) . . . . ?
C10 C7 C8 S2A 2.4(4) . . . . ?
C10 C7 C8 C9 -9.0(7) . . . . ?
C8 S2A C9A C10 5.8(6) . . . . ?
C8 C7 C10 S2 -3.6(4) . . . . ?
C8 C7 C10 C9A 2.2(6) . . . . ?
C5 S1 C4 C3 -9.7(10) . . . . ?
C5 C2 C3 S1A -0.2(4) . . . . ?
C5 C2 C3 C4 -9.6(8) . . . . ?
C3 S1A C4A C5 3.3(14) . . . . ?
C3 C2 C5 S1 0.7(5) . . . . ?
C3 C2 C5 C4A 2.7(11) . . . . ?
C13 C12 C15 S3 -3.1(5) . . . . ?
C13 C12 C15 C14A 10.2(7) . . . . ?
C15 S3 C14 C13 -23.4(5) . . . . ?
C15 C12 C13 S3A 3.4(5) . . . . ?
C15 C12 C13 C14 -10.7(5) . . . . ?
C14 S3 C15 C12 19.0(5) . . . . ?
C9 S2 C10 C7 11.8(6) . . . . ?
C9A S2A C8 C7 -4.9(5) . . . . ?
C14A S3A C13 C12 -10.3(5) . . . . ?
C4A S1A C3 C2 -1.9(9) . . . . ?
C4 S1 C5 C2 5.8(8) . . . . ?
