#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:46:30 +0300 (Sun, 05 May 2024) $
#$Revision: 291620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715700.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_7715700
loop_
_publ_author_name
'Chen, Yun-Long'
'Feng, Min'
'Zhu, Xiaofei'
'Zheng, Zhiping'
_publ_section_title
;
 Lanthanide complexes with an azo-dye chromophore ligand: syntheses,
 crystal structures, and near-infrared luminescence by long-wavelength
 excitation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7350
_journal_page_last               7357
_journal_paper_doi               10.1039/d4dt00577e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H78 N4 O26 S14 Yb2, 2[C2H6SO]'
_chemical_formula_sum            'C56 H90 N4 O28 S16 Yb2'
_chemical_formula_weight         2126.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                113.027(3)
_cell_angle_beta                 90.449(4)
_cell_angle_gamma                111.806(4)
_cell_formula_units_Z            1
_cell_length_a                   11.2546(8)
_cell_length_b                   14.4042(9)
_cell_length_c                   15.0132(9)
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      60.75
_cell_measurement_theta_min      3.80
_cell_volume                     2046.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51458
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.877
_diffrn_reflns_theta_min         3.175
_diffrn_source_current           3.0
_diffrn_source_power             0.20955
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.400
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.7707.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       needle
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0425
_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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7724
_reflns_number_total             9428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00577e2.cif
_cod_data_source_block           fa2
_cod_depositor_comments
'Adding full bibliography for 7715696--7715701.cif.'
_cod_database_code               7715700
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C11(H11), C5(H5), C6(H6), C9(H9), C2(H2), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C19(H19A,
 H19B,H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Yb1 Yb 0.62646(2) 0.44307(2) 0.72630(2) 0.01604(7) Uani 1 1 d . . . . .
S1 S 0.86176(9) 0.04813(8) 0.78460(7) 0.0174(2) Uani 1 1 d . . . . .
S5 S 0.47383(10) 0.23069(8) 0.49057(7) 0.0204(2) Uani 1 1 d . . . . .
S2 S 0.57664(11) 0.40068(9) 1.19716(8) 0.0224(2) Uani 1 1 d . . . . .
S3 S 0.62754(11) 0.61289(9) 0.60015(8) 0.0253(2) Uani 1 1 d . . . . .
S6 S 0.31421(11) 0.30697(10) 0.75096(8) 0.0268(2) Uani 1 1 d . . . . .
S4 S 0.96766(11) 0.55508(10) 0.72172(9) 0.0303(3) Uani 1 1 d . . . . .
S7 S 0.79804(13) 0.68083(12) 0.94403(10) 0.0458(4) Uani 1 1 d . . . . .
O3 O 0.7881(3) -0.0356(2) 0.6883(2) 0.0224(7) Uani 1 1 d . . . . .
O2 O 0.5900(3) 0.4283(3) 0.8707(2) 0.0249(7) Uani 1 1 d . . . . .
O4 O 0.9968(3) 0.1108(2) 0.7827(2) 0.0219(7) Uani 1 1 d . . . . .
O1 O 0.6976(3) 0.3186(3) 0.7362(2) 0.0251(7) Uani 1 1 d . . . . .
O5 O 0.8494(3) 0.0063(2) 0.8589(2) 0.0248(7) Uani 1 1 d . . . . .
O8 O 0.4744(3) 0.4399(2) 1.1956(2) 0.0213(6) Uani 1 1 d . . . . .
O9 O 0.5954(3) 0.5116(2) 0.6188(2) 0.0253(7) Uani 1 1 d . . . . .
O12 O 0.4165(3) 0.3185(3) 0.6851(2) 0.0275(7) Uani 1 1 d . . . . .
O11 O 0.5985(3) 0.3042(2) 0.5662(2) 0.0225(7) Uani 1 1 d . . . . .
N2 N 0.8151(3) 0.1690(3) 0.6745(2) 0.0193(7) Uani 1 1 d . . . . .
O10 O 0.8304(3) 0.4759(3) 0.6660(2) 0.0289(7) Uani 1 1 d . . . . .
N1 N 0.8018(4) 0.2096(3) 0.6130(2) 0.0211(8) Uani 1 1 d . . . . .
H1 H 0.764023 0.255964 0.626771 0.025 Uiso 1 1 calc R U . . .
O6 O 0.5362(4) 0.3052(3) 1.2169(3) 0.0476(11) Uani 1 1 d . . . . .
O7 O 0.6968(3) 0.4895(3) 1.2597(2) 0.0372(9) Uani 1 1 d . . . . .
O13 O 0.7902(3) 0.5977(3) 0.8404(2) 0.0374(9) Uani 1 1 d . . . . .
C8 C 0.7906(4) 0.1471(3) 0.8231(3) 0.0171(8) Uani 1 1 d . . . . .
C15 C 0.6767(4) 0.3054(3) 0.8887(3) 0.0164(8) Uani 1 1 d . . . . .
C12 C 0.6104(4) 0.3604(3) 1.0752(3) 0.0169(8) Uani 1 1 d . . . . .
C14 C 0.6151(4) 0.3822(3) 0.9223(3) 0.0174(8) Uani 1 1 d . . . . .
C16 C 0.7133(4) 0.2761(3) 0.7939(3) 0.0170(8) Uani 1 1 d . . . . .
C13 C 0.5825(4) 0.4067(3) 1.0177(3) 0.0186(9) Uani 1 1 d . . . . .
H13 H 0.540773 0.455790 1.042175 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6688(4) 0.2856(3) 1.0432(3) 0.0176(8) Uani 1 1 d . . . . .
H11 H 0.686099 0.254467 1.084416 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7730(4) 0.1972(3) 0.7604(3) 0.0169(8) Uani 1 1 d . . . . .
C5 C 0.9449(4) 0.0696(4) 0.4087(3) 0.0243(10) Uani 1 1 d . . . . .
H5 H 0.979280 0.014993 0.389226 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7011(4) 0.2577(3) 0.9504(3) 0.0168(8) Uani 1 1 d . . . . .
C6 C 0.8979(4) 0.0963(3) 0.4971(3) 0.0199(9) Uani 1 1 d . . . . .
H6 H 0.899149 0.060192 0.537923 0.024 Uiso 1 1 calc R U . . .
C1 C 0.8492(4) 0.1775(4) 0.5236(3) 0.0205(9) Uani 1 1 d . . . . .
C9 C 0.7575(4) 0.1768(3) 0.9133(3) 0.0183(9) Uani 1 1 d . . . . .
H9 H 0.771619 0.143809 0.953834 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8466(5) 0.2314(4) 0.4646(3) 0.0257(10) Uani 1 1 d . . . . .
H2 H 0.814273 0.287363 0.484603 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1654(5) 0.2481(4) 0.6672(4) 0.0344(12) Uani 1 1 d . . . . .
H24A H 0.155137 0.305358 0.652039 0.052 Uiso 1 1 calc R U . . .
H24B H 0.092357 0.217736 0.697050 0.052 Uiso 1 1 calc R U . . .
H24C H 0.166864 0.189054 0.606409 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9418(5) 0.1227(4) 0.3486(3) 0.0297(11) Uani 1 1 d . . . . .
H4 H 0.974146 0.103992 0.288742 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8917(5) 0.2022(4) 0.3762(4) 0.0323(11) Uani 1 1 d . . . . .
H3 H 0.888143 0.236932 0.334494 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7415(5) 0.7259(4) 0.7036(4) 0.0328(11) Uani 1 1 d . . . . .
H17A H 0.701099 0.736623 0.762304 0.049 Uiso 1 1 calc R U . . .
H17B H 0.769060 0.792908 0.692405 0.049 Uiso 1 1 calc R U . . .
H17C H 0.817419 0.710675 0.713146 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4278(5) 0.0991(4) 0.4915(4) 0.0354(12) Uani 1 1 d . . . . .
H22A H 0.497111 0.073181 0.473804 0.053 Uiso 1 1 calc R U . . .
H22B H 0.347408 0.046585 0.443902 0.053 Uiso 1 1 calc R U . . .
H22C H 0.413472 0.104855 0.557464 0.053 Uiso 1 1 calc R U . . .
C20 C 1.0687(5) 0.5292(5) 0.6327(4) 0.0357(12) Uani 1 1 d . . . . .
H20A H 1.048301 0.449948 0.601309 0.053 Uiso 1 1 calc R U . . .
H20B H 1.160196 0.570001 0.665104 0.053 Uiso 1 1 calc R U . . .
H20C H 1.053364 0.553379 0.582804 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3016(5) 0.1896(4) 0.7689(4) 0.0355(12) Uani 1 1 d . . . . .
H23A H 0.296477 0.130314 0.705782 0.053 Uiso 1 1 calc R U . . .
H23B H 0.223007 0.164674 0.796019 0.053 Uiso 1 1 calc R U . . .
H23C H 0.378186 0.208800 0.814857 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7324(6) 0.6027(5) 0.5124(4) 0.0425(14) Uani 1 1 d . . . . .
H18A H 0.796641 0.579283 0.530511 0.064 Uiso 1 1 calc R U . . .
H18B H 0.777174 0.674782 0.511125 0.064 Uiso 1 1 calc R U . . .
H18C H 0.681119 0.548317 0.447197 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5255(5) 0.1991(4) 0.3743(3) 0.0321(11) Uani 1 1 d . . . . .
H21A H 0.563802 0.266551 0.364017 0.048 Uiso 1 1 calc R U . . .
H21B H 0.450630 0.144698 0.321884 0.048 Uiso 1 1 calc R U . . .
H21C H 0.590620 0.168721 0.373099 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0111(5) 0.4928(5) 0.7929(4) 0.0419(14) Uani 1 1 d . . . . .
H19A H 0.954904 0.490104 0.842136 0.063 Uiso 1 1 calc R U . . .
H19B H 1.102093 0.536751 0.825997 0.063 Uiso 1 1 calc R U . . .
H19C H 1.000010 0.417633 0.749148 0.063 Uiso 1 1 calc R U . . .
C25 C 0.8852(6) 0.6518(5) 1.0228(4) 0.0514(17) Uani 1 1 d . . . . .
H25A H 0.826084 0.587537 1.031862 0.077 Uiso 1 1 calc R U . . .
H25B H 0.920578 0.715866 1.086763 0.077 Uiso 1 1 calc R U . . .
H25C H 0.956590 0.636086 0.992819 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9236(7) 0.8072(5) 0.9504(5) 0.070(2) Uani 1 1 d . . . . .
H26A H 0.995808 0.791785 0.921631 0.104 Uiso 1 1 calc R U . . .
H26B H 0.955244 0.861119 1.019349 0.104 Uiso 1 1 calc R U . . .
H26C H 0.887929 0.837128 0.913838 0.104 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -9.3530 9.8114 '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
O2 Yb1 S6 60.73(9) . . ?
O2 Yb1 O8 73.51(10) . 2_667 ?
O2 Yb1 O11 130.04(11) . . ?
O2 Yb1 O10 126.17(11) . . ?
O1 Yb1 S6 94.59(9) . . ?
O1 Yb1 O2 71.02(10) . . ?
O1 Yb1 O8 144.51(10) . 2_667 ?
O1 Yb1 O9 140.58(10) . . ?
O1 Yb1 O11 70.40(11) . . ?
O1 Yb1 O10 73.26(12) . . ?
O1 Yb1 O13 97.09(13) . . ?
O8 Yb1 S6 66.51(8) 2_667 . ?
O8 Yb1 O11 136.41(11) 2_667 . ?
O8 Yb1 O10 131.85(11) 2_667 . ?
O9 Yb1 S6 102.49(9) . . ?
O9 Yb1 O2 147.91(11) . . ?
O9 Yb1 O8 74.64(10) . 2_667 ?
O9 Yb1 O11 73.64(11) . . ?
O9 Yb1 O10 79.38(12) . . ?
O9 Yb1 O13 99.12(13) . . ?
O12 Yb1 S6 20.37(8) . . ?
O12 Yb1 O2 78.23(12) . . ?
O12 Yb1 O1 91.43(12) . . ?
O12 Yb1 O8 80.17(11) . 2_667 ?
O12 Yb1 O9 92.64(12) . . ?
O12 Yb1 O11 72.28(10) . . ?
O12 Yb1 O10 141.35(11) . . ?
O12 Yb1 O13 149.19(11) . . ?
O11 Yb1 S6 92.25(8) . . ?
O11 Yb1 O10 69.18(11) . . ?
O10 Yb1 S6 160.22(8) . . ?
O13 Yb1 S6 128.93(8) . . ?
O13 Yb1 O2 76.73(13) . . ?
O13 Yb1 O8 75.75(12) . 2_667 ?
O13 Yb1 O11 138.39(11) . . ?
O13 Yb1 O10 69.21(11) . . ?
O3 S1 O4 113.22(18) . . ?
O3 S1 C8 106.45(19) . . ?
O4 S1 C8 105.00(18) . . ?
O5 S1 O3 113.23(19) . . ?
O5 S1 O4 112.69(19) . . ?
O5 S1 C8 105.34(18) . . ?
O11 S5 C22 104.7(2) . . ?
O11 S5 C21 105.0(2) . . ?
C22 S5 C21 98.0(3) . . ?
O8 S2 C12 104.83(19) . . ?
O6 S2 O8 113.3(2) . . ?
O6 S2 O7 113.7(3) . . ?
O6 S2 C12 107.0(2) . . ?
O7 S2 O8 111.6(2) . . ?
O7 S2 C12 105.5(2) . . ?
O9 S3 C17 107.0(2) . . ?
O9 S3 C18 105.3(2) . . ?
C17 S3 C18 98.9(3) . . ?
O12 S6 Yb1 31.11(12) . . ?
O12 S6 C24 102.9(2) . . ?
O12 S6 C23 104.0(2) . . ?
C24 S6 Yb1 129.32(17) . . ?
C23 S6 Yb1 109.85(17) . . ?
C23 S6 C24 99.2(3) . . ?
O10 S4 C20 104.4(2) . . ?
O10 S4 C19 105.5(2) . . ?
C20 S4 C19 97.3(3) . . ?
O13 S7 C25 104.7(3) . . ?
O13 S7 C26 102.5(3) . . ?
C25 S7 C26 99.7(3) . . ?
C14 O2 Yb1 139.9(3) . . ?
C16 O1 Yb1 142.3(2) . . ?
S2 O8 Yb1 150.46(19) . 2_667 ?
S3 O9 Yb1 146.32(19) . . ?
S6 O12 Yb1 128.52(18) . . ?
S5 O11 Yb1 127.77(17) . . ?
N1 N2 C7 121.2(3) . . ?
S4 O10 Yb1 129.21(18) . . ?
N2 N1 H1 120.6 . . ?
N2 N1 C1 118.8(3) . . ?
C1 N1 H1 120.6 . . ?
S7 O13 Yb1 134.11(19) . . ?
C7 C8 S1 120.7(3) . . ?
C9 C8 S1 118.9(3) . . ?
C9 C8 C7 120.4(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 C10 119.2(3) . . ?
C10 C15 C14 120.0(3) . . ?
C13 C12 S2 119.1(3) . . ?
C13 C12 C11 122.6(4) . . ?
C11 C12 S2 118.3(3) . . ?
O2 C14 C15 123.3(4) . . ?
O2 C14 C13 119.8(3) . . ?
C13 C14 C15 116.8(4) . . ?
O1 C16 C15 122.2(4) . . ?
O1 C16 C7 117.6(3) . . ?
C15 C16 C7 120.2(4) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
N2 C7 C8 117.3(4) . . ?
N2 C7 C16 123.8(4) . . ?
C8 C7 C16 118.9(3) . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C15 C10 C9 119.1(3) . . ?
C11 C10 C15 120.7(4) . . ?
C11 C10 C9 120.2(4) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 C5 118.1(4) . . ?
C1 C6 H6 121.0 . . ?
C6 C1 N1 120.9(4) . . ?
C2 C1 N1 117.3(4) . . ?
C2 C1 C6 121.8(4) . . ?
C8 C9 C10 122.2(4) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
S6 C24 H24A 109.5 . . ?
S6 C24 H24B 109.5 . . ?
S6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
S3 C17 H17A 109.5 . . ?
S3 C17 H17B 109.5 . . ?
S3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S5 C22 H22A 109.5 . . ?
S5 C22 H22B 109.5 . . ?
S5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
S6 C23 H23A 109.5 . . ?
S6 C23 H23B 109.5 . . ?
S6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S5 C21 H21A 109.5 . . ?
S5 C21 H21B 109.5 . . ?
S5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S7 C25 H25A 109.5 . . ?
S7 C25 H25B 109.5 . . ?
S7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S7 C26 H26A 109.5 . . ?
S7 C26 H26B 109.5 . . ?
S7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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
Yb1 S6 3.4351(11) . ?
Yb1 O2 2.285(3) . ?
Yb1 O1 2.270(3) . ?
Yb1 O8 2.324(3) 2_667 ?
Yb1 O9 2.279(3) . ?
Yb1 O12 2.269(3) . ?
Yb1 O11 2.374(3) . ?
Yb1 O10 2.423(3) . ?
Yb1 O13 2.282(3) . ?
S1 O3 1.451(3) . ?
S1 O4 1.458(3) . ?
S1 O5 1.447(3) . ?
S1 C8 1.795(4) . ?
S5 O11 1.520(3) . ?
S5 C22 1.776(5) . ?
S5 C21 1.785(4) . ?
S2 O8 1.462(3) . ?
S2 O6 1.429(4) . ?
S2 O7 1.450(4) . ?
S2 C12 1.783(4) . ?
S3 O9 1.506(3) . ?
S3 C17 1.774(5) . ?
S3 C18 1.775(5) . ?
S6 O12 1.528(3) . ?
S6 C24 1.785(5) . ?
S6 C23 1.769(5) . ?
S4 O10 1.520(3) . ?
S4 C20 1.780(5) . ?
S4 C19 1.804(6) . ?
S7 O13 1.524(3) . ?
S7 C25 1.791(7) . ?
S7 C26 1.808(7) . ?
O2 C14 1.288(5) . ?
O1 C16 1.284(5) . ?
N2 N1 1.304(5) . ?
N2 C7 1.341(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.418(5) . ?
C8 C7 1.442(6) . ?
C8 C9 1.352(6) . ?
C15 C14 1.448(5) . ?
C15 C16 1.428(5) . ?
C15 C10 1.429(6) . ?
C12 C13 1.375(6) . ?
C12 C11 1.396(6) . ?
C14 C13 1.421(6) . ?
C16 C7 1.456(5) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(6) . ?
C5 C4 1.399(7) . ?
C10 C9 1.455(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.394(6) . ?
C1 C2 1.393(6) . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.389(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(7) . ?
C3 H3 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
Yb1 O2 C14 C15 -6.6(7) . . . . ?
Yb1 O2 C14 C13 173.1(3) . . . . ?
Yb1 O1 C16 C15 1.6(7) . . . . ?
Yb1 O1 C16 C7 -177.1(3) . . . . ?
S1 C8 C7 N2 -1.8(5) . . . . ?
S1 C8 C7 C16 179.2(3) . . . . ?
S1 C8 C9 C10 179.1(3) . . . . ?
S2 C12 C13 C14 176.1(3) . . . . ?
S2 C12 C11 C10 -177.0(3) . . . . ?
O3 S1 C8 C7 -52.7(4) . . . . ?
O3 S1 C8 C9 129.5(3) . . . . ?
O2 C14 C13 C12 -178.7(4) . . . . ?
O4 S1 C8 C7 67.6(4) . . . . ?
O4 S1 C8 C9 -110.2(4) . . . . ?
O1 C16 C7 N2 1.8(6) . . . . ?
O1 C16 C7 C8 -179.3(4) . . . . ?
O5 S1 C8 C7 -173.2(3) . . . . ?
O5 S1 C8 C9 9.0(4) . . . . ?
O8 S2 C12 C13 24.2(4) . . . . ?
O8 S2 C12 C11 -158.1(3) . . . . ?
N2 N1 C1 C6 6.1(6) . . . . ?
N2 N1 C1 C2 -173.1(4) . . . . ?
N1 N2 C7 C8 179.3(4) . . . . ?
N1 N2 C7 C16 -1.8(6) . . . . ?
N1 C1 C2 C3 -179.7(4) . . . . ?
O6 S2 O8 Yb1 96.2(4) . . . 2_667 ?
O6 S2 C12 C13 144.8(4) . . . . ?
O6 S2 C12 C11 -37.5(4) . . . . ?
O7 S2 O8 Yb1 -33.7(5) . . . 2_667 ?
O7 S2 C12 C13 -93.8(4) . . . . ?
O7 S2 C12 C11 83.9(4) . . . . ?
C15 C14 C13 C12 1.0(6) . . . . ?
C15 C16 C7 N2 -177.0(4) . . . . ?
C15 C16 C7 C8 1.9(6) . . . . ?
C15 C10 C9 C8 1.6(6) . . . . ?
C12 S2 O8 Yb1 -147.4(4) . . . 2_667 ?
C12 C11 C10 C15 0.8(6) . . . . ?
C12 C11 C10 C9 -177.7(4) . . . . ?
C14 C15 C16 O1 2.4(6) . . . . ?
C14 C15 C16 C7 -178.9(4) . . . . ?
C14 C15 C10 C11 -1.3(6) . . . . ?
C14 C15 C10 C9 177.2(4) . . . . ?
C16 C15 C14 O2 -0.2(7) . . . . ?
C16 C15 C14 C13 -179.8(4) . . . . ?
C16 C15 C10 C11 179.0(4) . . . . ?
C16 C15 C10 C9 -2.6(6) . . . . ?
C13 C12 C11 C10 0.6(6) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C11 C10 C9 C8 -180.0(4) . . . . ?
C7 N2 N1 C1 179.4(4) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C5 C6 C1 N1 -179.1(4) . . . . ?
C5 C6 C1 C2 0.1(7) . . . . ?
C5 C4 C3 C2 1.3(8) . . . . ?
C10 C15 C14 O2 -179.9(4) . . . . ?
C10 C15 C14 C13 0.4(6) . . . . ?
C10 C15 C16 O1 -177.9(4) . . . . ?
C10 C15 C16 C7 0.9(6) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C6 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C9 C8 C7 N2 176.0(4) . . . . ?
C9 C8 C7 C16 -3.0(6) . . . . ?
C24 S6 O12 Yb1 151.6(3) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C17 S3 O9 Yb1 3.1(4) . . . . ?
C22 S5 O11 Yb1 -105.8(3) . . . . ?
C20 S4 O10 Yb1 176.7(3) . . . . ?
C23 S6 O12 Yb1 -105.3(3) . . . . ?
C18 S3 O9 Yb1 107.7(4) . . . . ?
C21 S5 O11 Yb1 151.5(2) . . . . ?
C19 S4 O10 Yb1 74.8(3) . . . . ?
C25 S7 O13 Yb1 108.0(4) . . . . ?
C26 S7 O13 Yb1 -148.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 291.7 91.1 '2 C2H6SO'
