#------------------------------------------------------------------------------
#$Date: 2021-11-17 02:04:32 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708843.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_7708843
loop_
_publ_author_name
'Xie, Feng-Yang'
'Yang, Qi'
'Wang, Jia-Si'
'Yu, Hong-Yi'
'Li, Yue'
'Ruan, Wen-Juan'
_publ_section_title
;
 Benzotrithiophene-based MOFs: interchromophoric interactions affected
 Ln(iii) crystallization selectivity and optoelectronic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02515E
_journal_year                    2021
_chemical_formula_moiety         'C72 H36 Lu6 O42 S15, 4(C2 H6 O S), 4(H2O)'
_chemical_formula_sum            'C80 H78 Lu6 O50 S19'
_chemical_formula_weight         3498.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-10-26 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.237(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9505(4)
_cell_length_b                   28.1937(6)
_cell_length_c                   17.1041(6)
_cell_measurement_reflns_used    13111
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.5730
_cell_measurement_theta_min      3.8140
_cell_volume                     6521.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  16.00   0.50    5.00    --   -1.10 -77.00-180.00  110
  2  ω      8.00  74.00   0.50    5.00    --    1.10  38.00  30.00  132
  3  ω    -67.00 -16.00   0.50    5.00    --    1.10 -57.00 -90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073954762
_diffrn_orient_matrix_UB_12      -0.0119657467
_diffrn_orient_matrix_UB_13      0.0372613405
_diffrn_orient_matrix_UB_21      0.0195552555
_diffrn_orient_matrix_UB_22      0.0190504314
_diffrn_orient_matrix_UB_23      0.0335036483
_diffrn_orient_matrix_UB_31      -0.0408150782
_diffrn_orient_matrix_UB_32      0.0112432030
_diffrn_orient_matrix_UB_33      -0.0171073245
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21707
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.446
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    4.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       prism
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
TITL lu_a.res in I2/m
CELL   14.9505   28.1937   17.1041     90.00    115.24     90.00
SPGR I2/m
# Solvent Accessible Volume =      1865
# Electrons Found in S.A.V. =       400
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.125-0.002 !       5.45 eA-3
C102 0.481 0.841 0.062 !       2.91 eA-3
C103 0.189 0.999 0.234 !       2.60 eA-3
C104 0.468 0.044 0.138 !       2.59 eA-3
Q105 0.237 0.978 0.468 !       2.42 eA-3
C106 1.000 0.141 0.000 !       2.39 eA-3
C107 0.513 0.177 0.044 !       2.14 eA-3
Q108 0.814 0.892 0.215 !       2.01 eA-3
Q109 0.684 0.501 0.156 !       1.79 eA-3
C110 0.436 0.905 0.001 !       1.78 eA-3
Q111 0.338 0.500 0.063 !       1.76 eA-3
Q112 0.950 0.500 0.094 !       1.70 eA-3
Q113 0.427 0.497 0.094 !       1.70 eA-3
C114 0.391 0.997 0.156 !       1.67 eA-3
C115 0.451 0.993 0.125 !       1.57 eA-3
Q116 0.829 0.898 0.156 !       1.54 eA-3
Q117 0.739 0.498 0.219 !       1.53 eA-3
C118 0.046 0.103 0.057 !       1.53 eA-3
C119 0.563 0.998 0.156 !       1.52 eA-3
Q120 0.613 0.856 0.095 !       1.38 eA-3
Q121 0.743 0.338 0.144 !       1.37 eA-3
C122 0.143 0.031 0.177 !       1.29 eA-3
C123 0.982 0.088 0.021 !       1.28 eA-3
Q124 0.550 0.156 0.105 !       1.19 eA-3
Q125 0.354 0.514 0.025 !       1.15 eA-3
C126 0.111 0.920 0.083 !       1.15 eA-3
C127 0.611 0.576 0.574 !       1.15 eA-3
C128 0.863 0.930 0.930 !       1.15 eA-3
Q129 0.170 0.948 0.485 !       1.09 eA-3
C130 0.091 0.037 0.214 !       1.06 eA-3
C131 0.079 1.000 0.234 !       1.05 eA-3
Q132 0.972 0.518 0.284 !       1.04 eA-3
Q133 0.749 0.141 0.146 !       1.01 eA-3
C134 0.216 0.496 0.328 !       1.01 eA-3
C135 0.119 0.055 0.112 !       0.91 eA-3
Q136 0.853 0.140 0.108 !       0.88 eA-3
Q137 0.737 0.301 0.124 !       0.87 eA-3
C138 0.337 0.501 0.328 !       0.86 eA-3
Q139 0.749 0.933 0.176 !       0.85 eA-3
C140 0.552 0.498 0.672 !       0.83 eA-3
C141 0.052 0.998 0.172 !       0.83 eA-3
C142 0.939 0.979 0.845 !       0.83 eA-3
Q143 0.408 0.040 0.435 !       0.78 eA-3
Q144 0.752 0.314 0.188 !       0.78 eA-3
C145 0.310 1.005 0.125 !       0.76 eA-3
C146 0.130 0.549 0.472 !       0.76 eA-3
Q147 0.140 0.555 0.046 !       0.74 eA-3
Q148 0.672 0.688 0.090 !       0.72 eA-3
C149 0.346 1.002 0.031 !       0.72 eA-3
C150 0.324 0.031 0.006 !       0.71 eA-3
Q151 0.043 0.945 0.390 !       0.70 eA-3
Q152 0.683 0.321 0.156 !       0.67 eA-3
C153 0.019 0.970 0.164 !       0.67 eA-3
C154 0.479 0.437 0.331 !       0.65 eA-3
Q155 0.879 0.447 0.139 !       0.63 eA-3
Q156 0.924 0.490 0.025 !       0.62 eA-3
Q157 0.999 0.049 0.376 !       0.61 eA-3
Q158 0.389 0.430 0.063 !       0.61 eA-3
C159 0.943 0.936 0.028 !       0.60 eA-3
Q160 0.673 0.068 0.415 !       0.59 eA-3
C161 0.530 0.498 0.359 !       0.58 eA-3
C162 0.567 1.001 0.094 !       0.56 eA-3
Q163 0.395 0.549 0.047 !       0.55 eA-3
Q164 0.705 0.555 0.387 !       0.55 eA-3
C165 0.433 0.018 0.031 !       0.51 eA-3
Q166 0.638 0.657 0.109 !       0.50 eA-3
;
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8393
_refine_ls_number_restraints     611
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0260
_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)+(0.0383P)²+28.9253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7728
_reflns_number_total             8393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02515e2.cif
_cod_data_source_block           lu_sq
_cod_database_code               7708843
_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   0.574
_shelx_estimated_absorpt_t_min   0.514
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 S5-C19 = S5-C18
 1.8 with sigma of 0.02
 S4-C20
 1.8 with sigma of 0.02
 O11-Lu2
 2.15 with sigma of 0.02
 O11A-Lu2
 2.15 with sigma of 0.02
 Lu1-O4 \\sim Lu1-O4A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C3A-C2 \\sim C3A-C2A
 with sigma of 0.02
 O2-C2 \\sim O2A-C2
 with sigma of 0.04
 Lu1-O7 \\sim Lu1-O7A
 with sigma of 0.02
 S1A-C2 \\sim S1A-C2A
 with sigma of 0.02
 O4-C15 \\sim O4A-C15A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O7-H17 \\sim O7A-H17
 with sigma of 0.04
 Lu2-O1 \\sim Lu2-O1A
 with sigma of 0.02
 O4-C14 \\sim O4A-C14
 with sigma of 0.04
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 O1-C2 \\sim O1A-C2
 with sigma of 0.04
 O8-C17 \\sim O8A-C17A
 with sigma of 0.02
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 O8-H17 \\sim O8A-H17
 with sigma of 0.04
 C2-C1 \\sim C2-C1A
 with sigma of 0.02
 S1-C2 \\sim S1-C2A
 with sigma of 0.02
 C17-H17 \\sim C17A-H17
 with sigma of 0.02
 C3-C2 \\sim C3-C2A
 with sigma of 0.02
 Lu1-C15 \\sim Lu1-C15A
 with sigma of 0.04
 C2-C1A \\sim C2A-C1A
 with sigma of 0.02
 Lu1-C17 \\sim Lu1-C17A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 Lu2-C1 \\sim Lu2-C1A
 with sigma of 0.04
 O7-C17 \\sim O7A-C17A
 with sigma of 0.02
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-C14 \\sim O3A-C14
 with sigma of 0.04
 O11A-Lu2 \\sim Lu2-O11
 with sigma of 0.001
 Lu1-O9 \\sim Lu1-O9A
 with sigma of 0.02
 S5-O9 \\sim S5-O9A
 with sigma of 0.02
 O5-C12 \\sim O5A-C12
 with sigma of 0.02
 O6-C12 \\sim O6A-C12
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
S5 \\sim O9 \\sim C19 \\sim C18: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 3.8A
S4 \\sim O11 \\sim C20: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(S4) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O9A) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C15A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(S2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O11) = Uanis(O11A)
Uanis(O9) = Uanis(O9A)
Uanis(O4) = Uanis(O4A)
Uanis(O6) = Uanis(O6A)
Uanis(O5A) = Uanis(O5)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S2A)=Sof(S1A)=Sof(S3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C15A)=
 Sof(C2A)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=
 Sof(O6A)=Sof(O5A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(S3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C10)=Sof(H10)=Sof(C13)=Sof(H13)=Sof(C15)=
 FVAR(1)
 Fixed Sof: S5(0.5) O7(0.5) O7A(0.5) O8(0.5) O8A(0.5) O9(0.5) O9A(0.5)
 C17(0.5) H17(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C17A(0.5) H17A(0.5) S4(0.25) O11(0.25) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) O11A(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C13(H13), C17(H17), C3A(H3A), C17A(H17A), C13A(H13A),
 C10A(H10A), C16(H16)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.78501(2) 0.18345(2) 0.35973(2) 0.02133(5) Uani 1 1 d D . . . .
Lu2 Lu -0.09742(2) 0.500000 0.05641(2) 0.01963(5) Uani 1 2 d DS T P . .
S1 S 0.2635(2) 0.38098(10) 0.13872(19) 0.0315(6) Uani 0.403(3) 1 d . . P A 1
S2 S 0.49719(17) 0.23887(10) 0.32550(16) 0.0205(5) Uani 0.403(3) 1 d . . P A 1
S3 S 0.1965(2) 0.30033(9) 0.39452(16) 0.0210(5) Uani 0.403(3) 1 d . . P A 1
S5 S 0.7494(2) 0.12022(9) 0.17531(16) 0.0560(7) Uani 0.5 1 d D U P A 1
S2A S 0.44282(13) 0.31610(7) 0.18171(12) 0.0277(4) Uani 0.597(3) 1 d . U P A 2
S1A S 0.13695(14) 0.37273(7) 0.24625(13) 0.0303(4) Uani 0.597(3) 1 d . . P A 2
S3A S 0.37174(13) 0.22969(6) 0.43138(10) 0.0198(3) Uani 0.597(3) 1 d . . P A 2
O1 O 0.0240(6) 0.4513(3) 0.1422(5) 0.0207(15) Uani 0.403(3) 1 d D . P A 1
O1A O 0.0352(5) 0.4498(3) 0.1198(4) 0.0298(13) Uani 0.597(3) 1 d D . P A 2
O2 O 0.0985(7) 0.4548(3) 0.0543(5) 0.0251(15) Uani 0.403(3) 1 d D . P A 1
O2A O 0.1211(5) 0.4459(2) 0.0396(4) 0.0300(12) Uani 0.597(3) 1 d D . P A 2
O3 O 0.6007(18) 0.2752(8) 0.1582(13) 0.025(3) Uani 0.403(3) 1 d D . P A 1
O3A O 0.6114(11) 0.2656(5) 0.1625(8) 0.0207(15) Uani 0.597(3) 1 d D . P A 2
O4 O 0.6544(7) 0.2267(3) 0.2746(6) 0.0256(6) Uani 0.403(3) 1 d D U P A 1
O4A O 0.6537(4) 0.21711(18) 0.2730(4) 0.0256(6) Uani 0.597(3) 1 d D U P A 2
O5 O 0.2772(17) 0.1838(6) 0.538(2) 0.019(2) Uani 0.403(3) 1 d D . P A 1
O6 O 0.184(6) 0.244(5) 0.536(6) 0.0246(16) Uani 0.403(3) 1 d D . P A 1
O7 O 0.6973(6) 0.1172(3) 0.3290(7) 0.0276(16) Uani 0.5 1 d D U P A 1
O7A O 0.7230(6) 0.1104(3) 0.3477(7) 0.0290(16) Uani 0.5 1 d D . P A 2
O8 O 0.6375(5) 0.0517(3) 0.3612(5) 0.0300(16) Uani 0.5 1 d D . P A 1
O8A O 0.6745(5) 0.0452(3) 0.3872(5) 0.0298(15) Uani 0.5 1 d D . P A 2
O9 O 0.7993(14) 0.1565(6) 0.2416(8) 0.0379(12) Uani 0.5 1 d D U P A 1
O9A O 0.8103(14) 0.1503(6) 0.2508(8) 0.0379(12) Uani 0.5 1 d D U P A 2
O10 O 0.92022(19) 0.14746(9) 0.45598(18) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.0895(9) 0.4380(4) 0.1191(7) 0.0217(19) Uani 0.403(3) 1 d D . P A 1
C2 C 0.1559(16) 0.3975(10) 0.1680(16) 0.027(3) Uani 0.403(3) 1 d . . P A 1
C3 C 0.1628(9) 0.3759(4) 0.2289(8) 0.0291(18) Uani 0.403(3) 1 d . . P A 1
H3 H 0.118894 0.382857 0.252795 0.035 Uiso 0.403(3) 1 calc R U P A 1
C4 C 0.2389(3) 0.33741(13) 0.2708(2) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.2930(3) 0.34149(13) 0.2224(2) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.3753(3) 0.31143(13) 0.2402(2) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.4016(2) 0.27731(12) 0.3046(2) 0.0244(6) Uani 1 1 d . . . . .
C8 C 0.3445(2) 0.27292(12) 0.3533(2) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.2644(2) 0.30287(13) 0.3373(2) 0.0252(6) Uani 1 1 d . . . . .
C10 C 0.3406(8) 0.2425(4) 0.4224(7) 0.0233(17) Uani 0.403(3) 1 d . U P A 1
H10 H 0.385995 0.218132 0.446500 0.028 Uiso 0.403(3) 1 calc R U P A 1
C11 C 0.2714(2) 0.25091(11) 0.4490(2) 0.0213(6) Uani 1 1 d . . . . .
C12 C 0.2471(2) 0.22588(11) 0.51345(19) 0.0209(5) Uani 1 1 d D . . . .
C13 C 0.4512(8) 0.3012(4) 0.2034(7) 0.0272(16) Uani 0.403(3) 1 d . U P A 1
H13 H 0.450908 0.317471 0.156008 0.033 Uiso 0.403(3) 1 calc R U P A 1
C14 C 0.5153(2) 0.26847(12) 0.2427(2) 0.0236(5) Uani 1 1 d D . . . .
C15A C 0.6001(6) 0.2496(3) 0.2262(6) 0.0210(9) Uani 0.597(3) 1 d D U P A 2
C15 C 0.5953(9) 0.2559(5) 0.2213(8) 0.0228(11) Uani 0.403(3) 1 d D U P A 1
C17 C 0.6518(9) 0.0946(4) 0.3621(9) 0.028(3) Uani 0.5 1 d D . P A 1
H17 H 0.624416 0.112616 0.391978 0.034 Uiso 0.5 1 calc R U P A 1
C19 C 0.8055(10) 0.1358(4) 0.0994(6) 0.069(2) Uani 0.5 1 d D U P A 1
H19A H 0.803655 0.169551 0.091603 0.103 Uiso 0.5 1 calc R U P A 1
H19B H 0.768700 0.120707 0.044597 0.103 Uiso 0.5 1 calc R U P A 1
H19C H 0.872849 0.125070 0.123009 0.103 Uiso 0.5 1 calc R U P A 1
C2A C 0.1690(12) 0.3981(6) 0.1604(10) 0.029(2) Uani 0.597(3) 1 d . . P A 2
C18 C 0.8004(12) 0.0640(4) 0.1982(9) 0.086(3) Uani 0.5 1 d D U P A 1
H18A H 0.868250 0.066197 0.239541 0.129 Uiso 0.5 1 calc R U P A 1
H18B H 0.796842 0.049600 0.146112 0.129 Uiso 0.5 1 calc R U P A 1
H18C H 0.764323 0.045056 0.221648 0.129 Uiso 0.5 1 calc R U P A 1
C1A C 0.1017(6) 0.4339(3) 0.1011(5) 0.0265(15) Uani 0.597(3) 1 d D . P A 2
C3A C 0.2416(6) 0.3788(3) 0.1596(6) 0.0320(14) Uani 0.597(3) 1 d . . P A 2
H3A H 0.264419 0.387823 0.119065 0.038 Uiso 0.597(3) 1 calc R U P A 2
C17A C 0.6762(9) 0.0882(4) 0.3820(9) 0.026(2) Uani 0.5 1 d D . P A 2
H17A H 0.640548 0.105812 0.405020 0.031 Uiso 0.5 1 calc R U P A 2
C13A C 0.4869(5) 0.2540(3) 0.3027(5) 0.0241(12) Uani 0.597(3) 1 d . U P A 2
H13A H 0.520299 0.230013 0.341572 0.029 Uiso 0.597(3) 1 calc R U P A 2
C10A C 0.2244(6) 0.2867(3) 0.3978(5) 0.0240(12) Uani 0.597(3) 1 d . . P A 2
H10A H 0.169304 0.300844 0.400047 0.029 Uiso 0.597(3) 1 calc R U P A 2
C16 C 1.000000 0.16791(18) 0.500000 0.0272(8) Uani 1 2 d S T P . .
H16 H 1.000000 0.200899 0.499999 0.033 Uiso 1 2 calc R U P . .
S4 S -0.3541(3) 0.500000 -0.0140(3) 0.0939(17) Uani 0.5 2 d DS TU P B 1
O11 O -0.2652(4) 0.500000 -0.0309(8) 0.067(3) Uani 0.5 2 d DS TU P B 1
C20 C -0.4338(9) 0.4513(5) -0.0816(10) 0.083(3) Uani 0.5 1 d D U P B 1
H20A H -0.445471 0.455997 -0.140724 0.124 Uiso 0.5 1 calc R U P B 1
H20B H -0.495778 0.451391 -0.077248 0.124 Uiso 0.5 1 calc R U P B 1
H20C H -0.401315 0.421415 -0.061559 0.124 Uiso 0.5 1 calc R U P B 1
O11A O -0.2599(5) 0.5218(7) -0.0245(11) 0.067(3) Uani 0.25 1 d D . P C 2
O6A O 0.187(4) 0.244(3) 0.539(4) 0.0246(16) Uani 0.597(3) 1 d D . P A 2
O5A O 0.2954(10) 0.1882(3) 0.5467(14) 0.019(2) Uani 0.597(3) 1 d D . 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'
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
O3 Lu1 O3A 7.7(6) 7_655 7_655 ?
O3 Lu1 O4 97.8(4) 7_655 . ?
O3 Lu1 O5 134.0(7) 7_655 2_656 ?
O3 Lu1 O6 79.1(7) 7_655 2_656 ?
O3 Lu1 O7 146.4(7) 7_655 . ?
O3 Lu1 O9 71.2(9) 7_655 . ?
O3 Lu1 O10 80.3(4) 7_655 . ?
O3 Lu1 O5A 135.2(7) 7_655 2_656 ?
O3A Lu1 O5A 131.0(4) 7_655 2_656 ?
O4 Lu1 O3A 90.9(4) . 7_655 ?
O4 Lu1 O5 88.2(8) . 2_656 ?
O4 Lu1 O6 86(3) . 2_656 ?
O4 Lu1 O9 89.5(5) . . ?
O4 Lu1 O5A 81.7(5) . 2_656 ?
O4A Lu1 O7A 97.1(3) . . ?
O4A Lu1 O9A 92.2(4) . . ?
O4A Lu1 O10 177.1(2) . . ?
O4A Lu1 O5A 82.1(5) . 2_656 ?
O5 Lu1 O6 55.6(6) 2_656 2_656 ?
O5 Lu1 O5A 6.5(11) 2_656 2_656 ?
O6 Lu1 O5A 56.1(4) 2_656 2_656 ?
O7 Lu1 O3A 151.1(5) . 7_655 ?
O7 Lu1 O4 92.3(3) . . ?
O7 Lu1 O5 78.1(4) . 2_656 ?
O7 Lu1 O6 133.7(6) . 2_656 ?
O7 Lu1 O9 77.0(6) . . ?
O7 Lu1 O10 92.9(2) . . ?
O7 Lu1 O5A 77.9(4) . 2_656 ?
O7A Lu1 O9A 75.5(6) . . ?
O7A Lu1 O10 81.9(2) . . ?
O7A Lu1 O5A 78.8(4) . 2_656 ?
O9 Lu1 O3A 74.4(7) . 7_655 ?
O9 Lu1 O5 154.8(6) . 2_656 ?
O9 Lu1 O6 149.1(10) . 2_656 ?
O9 Lu1 O5A 152.9(6) . 2_656 ?
O9A Lu1 O5A 152.8(6) . 2_656 ?
O10 Lu1 O3A 86.7(3) . 7_655 ?
O10 Lu1 O4 173.2(3) . . ?
O10 Lu1 O5 88.5(7) . 2_656 ?
O10 Lu1 O6 87(3) . 2_656 ?
O10 Lu1 O9 96.1(4) . . ?
O10 Lu1 O9A 90.2(4) . . ?
O10 Lu1 O5A 95.1(4) . 2_656 ?
O1 Lu2 O1 75.2(5) . 6_565 ?
O1 Lu2 O1A 76.93(17) . 6_565 ?
O1 Lu2 O1A 12.11(18) 6_565 6_565 ?
O1 Lu2 O2 85.3(4) . 2 ?
O1 Lu2 O2 85.3(4) 6_565 5_565 ?
O1 Lu2 O2 127.0(3) 6_565 2 ?
O1 Lu2 O2 127.0(3) . 5_565 ?
O1 Lu2 O8 63.8(3) 6_565 4 ?
O1 Lu2 O8 63.8(3) . 7 ?
O1 Lu2 O8 109.8(3) . 4 ?
O1 Lu2 O8 109.8(3) 6_565 7 ?
O1A Lu2 O1A 76.0(4) 6_565 . ?
O2 Lu2 O1A 115.8(3) 2 6_565 ?
O2 Lu2 O1A 75.3(3) 5_565 6_565 ?
O2 Lu2 O2 68.0(5) 2 5_565 ?
O2 Lu2 O8 164.2(3) 2 4 ?
O2 Lu2 O8 104.3(3) 5_565 4 ?
O2 Lu2 O8 164.2(3) 5_565 7 ?
O2 Lu2 O8 104.3(3) 2 7 ?
O2A Lu2 O1A 128.5(2) 5_565 . ?
O2A Lu2 O1A 75.6(3) 2 . ?
O8 Lu2 O1A 120.3(3) 7 6_565 ?
O8 Lu2 O1A 73.5(2) 4 6_565 ?
O8 Lu2 O8 79.5(4) 4 7 ?
O8A Lu2 O1A 131.2(3) 4 . ?
O8A Lu2 O1A 86.8(2) 7 . ?
C5 S1 C2 83.5(5) . . ?
C7 S2 C14 86.1(2) . . ?
C9 S3 C11 86.42(19) . . ?
O9 S5 C19 98.2(8) . . ?
O9 S5 C18 115.6(8) . . ?
C18 S5 C19 95.0(7) . . ?
C6 S2A C14 87.84(18) . . ?
C4 S1A C2A 85.2(4) . . ?
C8 S3A C11 87.43(17) . . ?
C1 O1 Lu2 119.8(6) . . ?
C1A O1A Lu2 136.2(5) . . ?
C1 O2 Lu2 166.8(8) . 5_565 ?
C15 O3 Lu1 134(2) . 7_655 ?
C15 O4 Lu1 166.3(9) . . ?
C15A O4A Lu1 157.5(6) . . ?
C12 O5 Lu1 93.2(16) . 2_656 ?
C12 O6 Lu1 91(6) . 2_656 ?
C17 O7 Lu1 135.5(9) . . ?
C17A O7A Lu1 135.2(9) . . ?
C17 O8 Lu2 135.4(8) . 7 ?
S5 O9 Lu1 135.6(12) . . ?
C16 O10 Lu1 124.5(3) . . ?
O1 C1 O2 123.3(9) . . ?
O1 C1 C2 117.9(9) . . ?
O2 C1 C2 118.7(11) . . ?
C1 C2 S1 117.5(10) . . ?
C3 C2 S1 109.7(12) . . ?
C3 C2 C1 132.3(15) . . ?
C2 C3 H3 118.1 . . ?
C2 C3 C4 123.9(13) . . ?
C4 C3 H3 118.1 . . ?
C5 C4 S1A 119.2(3) . . ?
C5 C4 C3 99.7(5) . . ?
C5 C4 C9 120.6(3) . . ?
C9 C4 S1A 120.1(3) . . ?
C9 C4 C3 139.7(6) . . ?
C4 C5 S1 123.0(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C3A 103.9(5) . . ?
C6 C5 S1 117.2(3) . . ?
C6 C5 C3A 136.3(5) . . ?
C5 C6 S2A 120.5(3) . . ?
C5 C6 C13 138.5(5) . . ?
C7 C6 S2A 118.8(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 C13 100.7(5) . . ?
C6 C7 S2 122.4(3) . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 C13A 104.5(4) . . ?
C8 C7 S2 118.6(3) . . ?
C8 C7 C13A 136.4(4) . . ?
C7 C8 S3A 120.7(3) . . ?
C7 C8 C10 138.7(5) . . ?
C9 C8 S3A 118.7(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 C10 100.6(5) . . ?
C4 C9 S3 118.1(3) . . ?
C4 C9 C10A 136.4(4) . . ?
C8 C9 S3 122.7(3) . . ?
C8 C9 C4 119.2(3) . . ?
C8 C9 C10A 104.3(4) . . ?
C8 C10 H10 120.8 . . ?
C11 C10 C8 118.4(9) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 S3 111.7(5) . . ?
C10 C11 C12 130.6(5) . . ?
C12 C11 S3 117.6(2) . . ?
C12 C11 S3A 117.7(2) . . ?
C10A C11 S3A 113.4(4) . . ?
C10A C11 C12 128.8(4) . . ?
O5 C12 Lu1 58.5(15) . 2_656 ?
O5 C12 C11 121.8(15) . . ?
O6 C12 Lu1 61(6) . 2_656 ?
O6 C12 O5 118(6) . . ?
O6 C12 C11 119(6) . . ?
C11 C12 Lu1 175.6(2) . 2_656 ?
O6A C12 C11 120(4) . . ?
O6A C12 O5A 123(4) . . ?
O5A C12 C11 117.2(9) . . ?
C6 C13 H13 122.2 . . ?
C14 C13 C6 115.7(9) . . ?
C14 C13 H13 122.2 . . ?
C13 C14 S2 115.0(5) . . ?
C13 C14 C15 123.9(7) . . ?
C15A C14 S2A 120.8(3) . . ?
C15 C14 S2 121.2(5) . . ?
C13A C14 S2A 111.9(4) . . ?
C13A C14 C15A 127.3(5) . . ?
O3A C15A C14 118.0(7) . . ?
O4A C15A O3A 122.1(7) . . ?
O4A C15A C14 119.8(6) . . ?
O3 C15 O4 128.8(12) . . ?
O3 C15 C14 118.9(10) . . ?
O4 C15 C14 112.3(9) . . ?
O7 C17 H17 115.5 . . ?
O8 C17 O7 129.0(11) . . ?
O8 C17 H17 115.5 . . ?
S5 C19 H19A 109.5 . . ?
S5 C19 H19B 109.5 . . ?
S5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1A C2A S1A 118.2(7) . . ?
C3A C2A S1A 111.4(9) . . ?
C3A C2A C1A 130.2(9) . . ?
S5 C18 H18A 109.5 . . ?
S5 C18 H18B 109.5 . . ?
S5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1A C1A C2A 116.9(7) . . ?
O2A C1A O1A 127.8(6) . . ?
O2A C1A C2A 115.3(7) . . ?
C5 C3A H3A 119.9 . . ?
C2A C3A C5 120.2(9) . . ?
C2A C3A H3A 119.9 . . ?
O7A C17A H17A 117.8 . . ?
O8A C17A O7A 124.4(11) . . ?
O8A C17A H17A 117.8 . . ?
C7 C13A H13A 121.6 . . ?
C14 C13A C7 116.8(6) . . ?
C14 C13A H13A 121.6 . . ?
C9 C10A H10A 121.9 . . ?
C11 C10A C9 116.1(6) . . ?
C11 C10A H10A 121.9 . . ?
O10 C16 O10 124.9(5) 2_756 . ?
O10 C16 H16 117.5 2_756 . ?
O10 C16 H16 117.5 . . ?
O11 S4 C20 105.6(5) . 6_565 ?
O11 S4 C20 105.6(5) . . ?
C20 S4 C20 95.0(10) 6_565 . ?
S4 O11 Lu2 134.0(8) . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11A O11A Lu2 74.6(5) 6_565 . ?
C12 O6A Lu1 91(4) . 2_656 ?
C12 O5A Lu1 89.7(10) . 2_656 ?
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 O3 2.20(2) 7_655 ?
Lu1 O3A 2.261(13) 7_655 ?
Lu1 O4 2.235(7) . ?
Lu1 O4A 2.115(5) . ?
Lu1 O5 2.30(3) 2_656 ?
Lu1 O6 2.36(13) 2_656 ?
Lu1 O7 2.213(7) . ?
Lu1 O7A 2.231(7) . ?
Lu1 O9 2.253(9) . ?
Lu1 O9A 2.256(9) . ?
Lu1 O10 2.234(3) . ?
Lu1 O5A 2.38(2) 2_656 ?
Lu2 O1 2.249(7) . ?
Lu2 O1 2.249(7) 6_565 ?
Lu2 O1A 2.297(6) . ?
Lu2 O1A 2.297(6) 6_565 ?
Lu2 O2 2.277(8) 5_565 ?
Lu2 O2 2.277(8) 2 ?
Lu2 O2A 2.158(6) 5_565 ?
Lu2 O2A 2.158(6) 2 ?
Lu2 O8 2.279(7) 7 ?
Lu2 O8 2.279(7) 4 ?
Lu2 O8A 2.198(8) 4 ?
Lu2 O8A 2.198(8) 7 ?
S1 C2 1.936(16) . ?
S1 C5 1.717(4) . ?
S2 C7 1.706(4) . ?
S2 C14 1.762(4) . ?
S3 C9 1.685(4) . ?
S3 C11 1.782(4) . ?
S5 O9 1.471(16) . ?
S5 C19 1.874(10) . ?
S5 C18 1.729(12) . ?
S2A C6 1.702(4) . ?
S2A C14 1.761(4) . ?
S1A C4 1.716(4) . ?
S1A C2A 1.870(11) . ?
S3A C8 1.724(3) . ?
S3A C11 1.756(3) . ?
O1 C1 1.260(11) . ?
O1A C1A 1.250(8) . ?
O2 C1 1.264(10) . ?
O2A C1A 1.250(8) . ?
O3 C15 1.241(11) . ?
O3A C15A 1.256(7) . ?
O4 C15 1.266(10) . ?
O4A C15A 1.254(7) . ?
O5 C12 1.276(11) . ?
O6 C12 1.262(13) . ?
O7 C17 1.232(8) . ?
O7A C17A 1.255(9) . ?
O8 C17 1.228(9) . ?
O8A C17A 1.218(9) . ?
O10 C16 1.248(3) . ?
C1 C2 1.509(19) . ?
C2 C3 1.17(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.515(12) . ?
C4 C5 1.386(5) . ?
C4 C9 1.419(5) . ?
C5 C6 1.417(5) . ?
C5 C3A 1.466(9) . ?
C6 C7 1.388(5) . ?
C6 C13 1.541(11) . ?
C7 C8 1.429(4) . ?
C7 C13A 1.448(8) . ?
C8 C9 1.394(5) . ?
C8 C10 1.482(10) . ?
C9 C10A 1.472(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.317(11) . ?
C11 C12 1.479(4) . ?
C11 C10A 1.325(8) . ?
C12 O6A 1.261(9) . ?
C12 O5A 1.274(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.293(12) . ?
C14 C15A 1.509(7) . ?
C14 C15 1.436(10) . ?
C14 C13A 1.331(8) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2A C1A 1.480(13) . ?
C2A C3A 1.218(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C3A H3A 0.9300 . ?
C17A H17A 0.9300 . ?
C13A H13A 0.9300 . ?
C10A H10A 0.9300 . ?
C16 H16 0.9300 . ?
S4 O11 1.476(12) . ?
S4 C20 1.862(12) 6_565 ?
S4 C20 1.862(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O11A O11A 1.23(4) 6_565 ?
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 O3 C15 O4 -53(3) 7_655 . . . ?
Lu1 O3 C15 C14 123.9(14) 7_655 . . . ?
Lu1 O3A C15A O4A -78.9(16) 7_655 . . . ?
Lu1 O3A C15A C14 104.9(11) 7_655 . . . ?
Lu1 O4 C15 O3 26(6) . . . . ?
Lu1 O4 C15 C14 -151(3) . . . . ?
Lu1 O4A C15A O3A 63(2) . . . . ?
Lu1 O4A C15A C14 -121.2(14) . . . . ?
Lu1 O5 C12 O6 -15(6) 2_656 . . . ?
Lu1 O5 C12 C11 174.9(3) 2_656 . . . ?
Lu1 O6 C12 O5 15(6) 2_656 . . . ?
Lu1 O6 C12 C11 -175.0(4) 2_656 . . . ?
Lu1 O7 C17 O8 -149.3(11) . . . . ?
Lu1 O7A C17A O8A -156.4(9) . . . . ?
Lu1 O10 C16 O10 -168.7(2) . . . 2_756 ?
Lu2 O1 C1 O2 8.7(15) . . . . ?
Lu2 O1 C1 C2 -167.0(16) . . . . ?
Lu2 O1A C1A O2A 8.2(14) . . . . ?
Lu2 O1A C1A C2A -174.9(11) . . . . ?
Lu2 O2 C1 O1 26(4) 5_565 . . . ?
Lu2 O2 C1 C2 -159(3) 5_565 . . . ?
Lu2 O2A C1A O1A 16.1(16) 5_565 . . . ?
Lu2 O2A C1A C2A -160.8(12) 5_565 . . . ?
Lu2 O8 C17 O7 159.0(10) 7 . . . ?
Lu2 O8A C17A O7A -179.7(9) 7 . . . ?
S1 C2 C3 C4 -6(3) . . . . ?
S1 C5 C6 C7 -177.5(3) . . . . ?
S1 C5 C6 C13 -2.4(8) . . . . ?
S2 C7 C8 C9 -178.7(3) . . . . ?
S2 C7 C8 C10 -0.7(8) . . . . ?
S2 C14 C15 O3 174.5(18) . . . . ?
S2 C14 C15 O4 -8.1(15) . . . . ?
S3 C11 C12 O5 160.8(15) . . . . ?
S3 C11 C12 O6 -9(6) . . . . ?
S2A C6 C7 C8 -179.4(3) . . . . ?
S2A C6 C7 C13A 0.3(5) . . . . ?
S2A C14 C15A O3A -7.0(14) . . . . ?
S2A C14 C15A O4A 176.7(6) . . . . ?
S2A C14 C13A C7 3.0(7) . . . . ?
S1A C4 C5 C6 -177.9(3) . . . . ?
S1A C4 C5 C3A 0.7(5) . . . . ?
S1A C4 C9 C8 176.8(3) . . . . ?
S1A C4 C9 C10A 0.0(7) . . . . ?
S1A C2A C1A O1A 9.9(19) . . . . ?
S1A C2A C1A O2A -172.8(10) . . . . ?
S1A C2A C3A C5 -1(2) . . . . ?
S3A C8 C9 C4 -177.6(3) . . . . ?
S3A C8 C9 C10A 0.1(5) . . . . ?
S3A C11 C12 O6A 168(4) . . . . ?
S3A C11 C12 O5A -5.6(10) . . . . ?
S3A C11 C10A C9 -1.0(7) . . . . ?
O1 C1 C2 S1 -174.7(14) . . . . ?
O1 C1 C2 C3 -4(4) . . . . ?
O2 C1 C2 S1 9(3) . . . . ?
O2 C1 C2 C3 180(3) . . . . ?
C1 C2 C3 C4 -177(2) . . . . ?
C2 S1 C5 C4 -0.5(11) . . . . ?
C2 S1 C5 C6 178.1(11) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C2 C3 C4 C9 -174(2) . . . . ?
C3 C4 C5 S1 -1.9(6) . . . . ?
C3 C4 C5 C6 179.6(6) . . . . ?
C3 C4 C9 S3 -1.7(9) . . . . ?
C3 C4 C9 C8 179.1(8) . . . . ?
C4 S1A C2A C1A 176.3(15) . . . . ?
C4 S1A C2A C3A 1.3(15) . . . . ?
C4 C5 C6 S2A -179.7(3) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C13 176.2(7) . . . . ?
C4 C5 C3A C2A 0.5(16) . . . . ?
C4 C9 C10A C11 177.7(4) . . . . ?
C5 C4 C9 S3 179.2(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C5 C4 C9 C10A -176.8(5) . . . . ?
C5 C6 C7 S2 177.5(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C13A 179.5(4) . . . . ?
C5 C6 C13 C14 -179.1(5) . . . . ?
C6 S2A C14 C15A 179.6(5) . . . . ?
C6 S2A C14 C13A -2.2(4) . . . . ?
C6 C5 C3A C2A 178.6(13) . . . . ?
C6 C7 C8 S3A 177.7(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C6 C7 C8 C10 177.1(7) . . . . ?
C6 C7 C13A C14 -2.1(7) . . . . ?
C6 C13 C14 S2 4.7(9) . . . . ?
C6 C13 C14 C15 -176.1(9) . . . . ?
C7 S2 C14 C13 -3.3(6) . . . . ?
C7 S2 C14 C15 177.4(8) . . . . ?
C7 C6 C13 C14 -3.4(8) . . . . ?
C7 C8 C9 S3 -178.2(3) . . . . ?
C7 C8 C9 C4 1.1(5) . . . . ?
C7 C8 C9 C10A 178.7(4) . . . . ?
C7 C8 C10 C11 -179.0(5) . . . . ?
C8 S3A C11 C12 177.7(3) . . . . ?
C8 S3A C11 C10A 0.8(4) . . . . ?
C8 C7 C13A C14 177.5(4) . . . . ?
C8 C9 C10A C11 0.6(7) . . . . ?
C8 C10 C11 S3 -1.5(10) . . . . ?
C8 C10 C11 C12 177.4(4) . . . . ?
C9 S3 C11 C10 2.6(6) . . . . ?
C9 S3 C11 C12 -176.5(3) . . . . ?
C9 C4 C5 S1 177.6(3) . . . . ?
C9 C4 C5 C6 -1.0(5) . . . . ?
C9 C4 C5 C3A 177.6(5) . . . . ?
C9 C8 C10 C11 -0.8(9) . . . . ?
C10 C8 C9 S3 3.1(6) . . . . ?
C10 C8 C9 C4 -177.6(5) . . . . ?
C10 C11 C12 O5 -18.1(17) . . . . ?
C10 C11 C12 O6 172(6) . . . . ?
C11 S3 C9 C4 177.2(3) . . . . ?
C11 S3 C9 C8 -3.5(3) . . . . ?
C11 S3A C8 C7 -179.2(3) . . . . ?
C11 S3A C8 C9 -0.5(3) . . . . ?
C11 C12 O6A Lu1 -175.0(3) . . . 2_656 ?
C11 C12 O5A Lu1 175.1(3) . . . 2_656 ?
C12 C11 C10A C9 -177.4(4) . . . . ?
C13 C6 C7 S2 0.8(5) . . . . ?
C13 C6 C7 C8 -176.9(5) . . . . ?
C13 C14 C15 O3 -5(2) . . . . ?
C13 C14 C15 O4 172.7(9) . . . . ?
C14 S2 C7 C6 1.2(3) . . . . ?
C14 S2 C7 C8 178.9(3) . . . . ?
C14 S2A C6 C5 -178.2(3) . . . . ?
C14 S2A C6 C7 1.0(3) . . . . ?
C15A C14 C13A C7 -179.0(6) . . . . ?
C19 S5 O9 Lu1 170.5(12) . . . . ?
C2A S1A C4 C5 -1.1(8) . . . . ?
C2A S1A C4 C9 -178.0(7) . . . . ?
C18 S5 O9 Lu1 -89.9(14) . . . . ?
C1A C2A C3A C5 -175.5(15) . . . . ?
C3A C5 C6 S2A 2.4(8) . . . . ?
C3A C5 C6 C7 -176.8(6) . . . . ?
C3A C2A C1A O1A -176.2(19) . . . . ?
C3A C2A C1A O2A 1(3) . . . . ?
C13A C7 C8 S3A -1.8(7) . . . . ?
C13A C7 C8 C9 179.5(5) . . . . ?
C13A C14 C15A O3A 175.1(12) . . . . ?
C13A C14 C15A O4A -1.2(12) . . . . ?
C10A C11 C12 O6A -16(4) . . . . ?
C10A C11 C12 O5A 170.6(10) . . . . ?
C20 S4 O11 Lu2 -130.0(6) . . . . ?
C20 S4 O11 Lu2 130.0(6) 6_565 . . . ?
O6A C12 O5A Lu1 2(4) . . . 2_656 ?
O5A C12 O6A Lu1 -2(4) . . . 2_656 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 0.000 0.000 933 205 ' '
2 -0.003 0.500 0.500 933 205 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.013
4 0 0 6.034
1 1 0 1.670
0 2 0 1.445
2 2 0 3.342
1 3 0 2.639
0 4 0 2.890
1 5 0 3.915
-5 0 1 7.086
-1 0 1 1.520
1 0 1 2.386
-2 1 1 2.819
0 1 1 1.501
-1 2 1 2.097
1 2 1 2.789
0 3 1 2.536
-1 4 1 3.266
-2 0 2 3.041
0 0 2 2.633
-1 1 2 2.518
1 1 2 3.621
-2 2 2 3.367
0 2 2 3.004
-1 3 2 3.244
1 0 3 4.793
0 1 3 4.017
-2 3 3 4.387
0 3 3 4.508
0 0 4 5.272
1 1 4 6.115
0 2 4 5.467
-3 3 4 5.713
1 0 5 7.370
0 1 5 6.634
1 2 5 7.511
0 3 5 6.945
0 0 6 7.921
2 0 6 9.621
1 1 6 8.710
1 3 6 8.950
0 4 6 8.438
1 0 7 9.998
0 1 7 9.281
1 2 7 10.104
0 5 7 9.944
