# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2303845'
loop_
_audit_author_name
_audit_author_address
Ynlong-Chen
;Changchun University of Technology
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 N4 O26 S4 Yb2, 8(H2 O)'
_chemical_formula_sum            'C32 H54 N4 O34 S4 Yb2'
_chemical_formula_weight         1513.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1083(9)
_cell_length_b                   7.4003(5)
_cell_length_c                   23.3340(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.382(3)
_cell_angle_gamma                90
_cell_volume                     2489.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3400
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    4.009
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1021 before and 0.0742 after correction. The Ratio of minimum to maximum transmission is 0.8477. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25613
_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         28.725
_diffrn_reflns_theta_min         2.685
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4377
_reflns_number_total             6421
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.008
_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)+(0.0223P)²+5.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_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 O(H,H) groups
2. Restrained distances
 Yb1-H4WB
 2.85 with sigma of 0.02
3.a Free rotating group:
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB)
3.b Rotating group:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C6(H6), C13(H13), C11(H11), C2(H2), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.71385(2) 0.48683(4) 0.40920(2) 0.01236(8) Uani 1 1 d D . . . .
S2 S 0.45745(11) 0.8866(2) 0.60217(7) 0.0135(3) Uani 1 1 d . . . . .
S1 S 0.99665(11) 0.9654(2) 0.67006(6) 0.0158(3) Uani 1 1 d . . . . .
O1 O 0.6263(3) 0.5971(5) 0.46352(18) 0.0137(9) Uani 1 1 d . . . . .
O4 O 0.4215(3) 0.7073(5) 0.61125(18) 0.0132(9) Uani 1 1 d . . . . .
O3 O 0.3906(3) 0.9901(6) 0.55676(18) 0.0176(9) Uani 1 1 d . . . . .
O6W O 0.5710(3) 0.1290(6) 0.2504(2) 0.0177(9) Uani 1 1 d G . . . .
H6WA H 0.539667 0.211844 0.226378 0.027 Uiso 1 1 d G U . . .
H6WB H 0.538341 0.106152 0.274591 0.027 Uiso 1 1 d G U . . .
O7W O 0.8110(3) 0.3501(6) 0.2456(2) 0.0231(11) Uani 1 1 d G . . . .
H7WA H 0.845842 0.270034 0.269075 0.035 Uiso 1 1 d G U . . .
H7WB H 0.844390 0.448048 0.251848 0.035 Uiso 1 1 d G U . . .
O2 O 0.8109(3) 0.5969(6) 0.4922(2) 0.0217(10) Uani 1 1 d . . . . .
O5 O 0.4925(3) 0.9851(6) 0.65875(17) 0.0174(9) Uani 1 1 d . . . . .
O4W O 0.6985(3) 0.3645(6) 0.31646(18) 0.0168(9) Uani 1 1 d . . . . .
H4WA H 0.724429 0.429605 0.292559 0.025 Uiso 1 1 d R U . . .
H4WB H 0.643320 0.376603 0.289728 0.025 Uiso 1 1 d DR U . . .
O3W O 0.5830(3) 0.6438(6) 0.34470(19) 0.0182(10) Uani 1 1 d . . . . .
H3WA H 0.584035 0.757359 0.355620 0.027 Uiso 1 1 d R U . . .
H3WB H 0.551764 0.609148 0.310891 0.027 Uiso 1 1 d R U . . .
O8W O 0.9002(3) 0.9761(7) 0.4470(2) 0.0309(12) Uani 1 1 d G . . . .
H8WA H 0.943112 0.907959 0.470068 0.046 Uiso 1 1 d G U . . .
H8WB H 0.925059 1.019376 0.420720 0.046 Uiso 1 1 d G U . . .
O9W O 1.0204(3) 0.6356(7) 0.4549(2) 0.0243(11) Uani 1 1 d G . . . .
H9WA H 1.077684 0.616943 0.476219 0.036 Uiso 1 1 d G U . . .
H9WB H 1.023763 0.720842 0.429982 0.036 Uiso 1 1 d G U . . .
O6 O 0.9995(3) 1.1520(6) 0.6501(2) 0.0246(11) Uani 1 1 d . . . . .
O7 O 0.9935(3) 0.9559(6) 0.7312(2) 0.0263(11) Uani 1 1 d . . . . .
N2 N 0.4634(4) 0.7238(7) 0.4850(2) 0.0124(11) Uani 1 1 d . . . . .
O1W O 0.7615(3) 0.2164(6) 0.4610(2) 0.0212(10) Uani 1 1 d . . . . .
H1WA H 0.804453 0.164752 0.448102 0.032 Uiso 1 1 d R U . . .
H1WB H 0.720016 0.130414 0.453260 0.032 Uiso 1 1 d R U . . .
O5W O 0.8672(3) 0.4242(6) 0.4051(2) 0.0204(10) Uani 1 1 d . . . . .
H5WA H 0.892933 0.524780 0.397857 0.031 Uiso 1 1 d R U . . .
H5WB H 0.864739 0.355730 0.373832 0.031 Uiso 1 1 d R U . . .
O2W O 0.7607(4) 0.7528(6) 0.3760(2) 0.0327(13) Uani 1 1 d . . . . .
H2WA H 0.795653 0.837426 0.397833 0.049 Uiso 1 1 d R U . . .
H2WB H 0.747523 0.792776 0.339004 0.049 Uiso 1 1 d R U . . .
N1 N 0.4532(3) 0.6476(7) 0.4330(2) 0.0130(11) Uani 1 1 d . . . . .
H1 H 0.502900 0.614198 0.423432 0.016 Uiso 1 1 calc R U . . .
O8 O 1.0714(3) 0.8578(6) 0.6589(2) 0.0256(11) Uani 1 1 d . . . . .
C7 C 0.5487(4) 0.7525(8) 0.5224(3) 0.0118(13) Uani 1 1 d . . . . .
C9 C 0.6402(4) 0.8960(8) 0.6140(3) 0.0132(12) Uani 1 1 d . . . . .
H9 H 0.643039 0.961564 0.649494 0.016 Uiso 1 1 calc R U . . .
C15 C 0.7226(4) 0.7526(8) 0.5487(2) 0.0103(12) Uani 1 1 d . . . . .
C10 C 0.7256(4) 0.8554(8) 0.6004(3) 0.0131(12) Uani 1 1 d . . . . .
C6 C 0.2835(4) 0.6694(8) 0.4039(3) 0.0175(14) Uani 1 1 d . . . . .
H6 H 0.285932 0.732262 0.439781 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8903(4) 0.7725(8) 0.5748(3) 0.0144(13) Uani 1 1 d . . . . .
H13 H 0.947023 0.748862 0.566513 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5575(4) 0.8441(8) 0.5781(3) 0.0133(12) Uani 1 1 d . . . . .
C12 C 0.8911(4) 0.8747(8) 0.6240(3) 0.0136(12) Uani 1 1 d . . . . .
C11 C 0.8101(4) 0.9155(8) 0.6385(3) 0.0154(13) Uani 1 1 d . . . . .
H11 H 0.812633 0.982886 0.673598 0.019 Uiso 1 1 calc R U . . .
C1 C 0.3650(4) 0.6169(8) 0.3915(3) 0.0153(13) Uani 1 1 d . . . . .
C16 C 0.6343(4) 0.6952(8) 0.5102(3) 0.0114(12) Uani 1 1 d . . . . .
C2 C 0.3621(4) 0.5274(8) 0.3389(3) 0.0178(13) Uani 1 1 d . . . . .
H2 H 0.417890 0.494107 0.330706 0.021 Uiso 1 1 calc R U . . .
C14 C 0.8074(4) 0.7021(8) 0.5364(3) 0.0144(13) Uani 1 1 d . . . . .
C3 C 0.2758(4) 0.4868(9) 0.2978(3) 0.0218(14) Uani 1 1 d . . . . .
H3 H 0.272880 0.425161 0.261598 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1983(5) 0.6266(9) 0.3618(3) 0.0211(14) Uani 1 1 d . . . . .
H5 H 0.142113 0.660642 0.369255 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1952(5) 0.5359(9) 0.3099(3) 0.0223(14) Uani 1 1 d . . . . .
H4 H 0.136920 0.506704 0.281969 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.242(4) . ?
Yb1 O4 2.427(4) 3_666 ?
Yb1 O2 2.207(4) . ?
Yb1 O4W 2.293(4) . ?
Yb1 O3W 2.397(4) . ?
Yb1 O1W 2.337(4) . ?
Yb1 O5W 2.393(4) . ?
Yb1 O2W 2.302(4) . ?
S2 O4 1.473(4) . ?
S2 O3 1.445(4) . ?
S2 O5 1.462(4) . ?
S2 C8 1.790(6) . ?
S1 O6 1.462(5) . ?
S1 O7 1.444(4) . ?
S1 O8 1.467(4) . ?
S1 C12 1.768(6) . ?
O1 C16 1.284(7) . ?
O6W H6WA 0.8691 . ?
O6W H6WB 0.8705 . ?
O7W H7WA 0.8698 . ?
O7W H7WB 0.8699 . ?
O2 C14 1.306(7) . ?
O4W H4WA 0.9092 . ?
O4W H4WB 0.8843 . ?
O3W H3WA 0.8772 . ?
O3W H3WB 0.8297 . ?
O8W H8WA 0.8700 . ?
O8W H8WB 0.8703 . ?
O9W H9WA 0.8706 . ?
O9W H9WB 0.8693 . ?
N2 N1 1.306(6) . ?
N2 C7 1.340(8) . ?
O1W H1WA 0.8799 . ?
O1W H1WB 0.8731 . ?
O5W H5WA 0.8787 . ?
O5W H5WB 0.8796 . ?
O2W H2WA 0.8771 . ?
O2W H2WB 0.8781 . ?
N1 H1 0.8800 . ?
N1 C1 1.412(8) . ?
C7 C8 1.436(8) . ?
C7 C16 1.468(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.449(8) . ?
C9 C8 1.336(9) . ?
C15 C10 1.416(8) . ?
C15 C16 1.432(8) . ?
C15 C14 1.442(8) . ?
C10 C11 1.393(9) . ?
C6 H6 0.9500 . ?
C6 C1 1.399(8) . ?
C6 C5 1.403(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.372(8) . ?
C13 C14 1.405(9) . ?
C12 C11 1.396(8) . ?
C11 H11 0.9500 . ?
C1 C2 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(9) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O4 73.84(14) . 3_666 ?
O1 Yb1 O4W 140.10(15) . . ?
O1 Yb1 O3W 70.32(14) . . ?
O1 Yb1 O1W 99.33(15) . . ?
O1 Yb1 O5W 146.66(16) . . ?
O1 Yb1 O2W 99.89(16) . . ?
O2 Yb1 O1 73.69(15) . . ?
O2 Yb1 O4 133.71(14) . 3_666 ?
O2 Yb1 O4W 145.85(15) . . ?
O2 Yb1 O3W 125.43(16) . . ?
O2 Yb1 O1W 80.85(17) . . ?
O2 Yb1 O5W 73.09(15) . . ?
O2 Yb1 O2W 77.83(17) . . ?
O4W Yb1 O4 74.88(14) . 3_666 ?
O4W Yb1 O3W 76.51(15) . . ?
O4W Yb1 O1W 94.50(15) . . ?
O4W Yb1 O5W 73.24(15) . . ?
O4W Yb1 O2W 88.54(16) . . ?
O3W Yb1 O4 71.03(14) . 3_666 ?
O1W Yb1 O4 72.90(15) . 3_666 ?
O1W Yb1 O3W 143.93(16) . . ?
O1W Yb1 O5W 72.70(15) . . ?
O5W Yb1 O4 130.28(14) . 3_666 ?
O5W Yb1 O3W 134.07(14) . . ?
O2W Yb1 O4 139.97(16) . 3_666 ?
O2W Yb1 O3W 69.73(16) . . ?
O2W Yb1 O1W 145.84(17) . . ?
O2W Yb1 O5W 75.71(17) . . ?
O4 S2 C8 105.6(3) . . ?
O3 S2 O4 112.1(3) . . ?
O3 S2 O5 112.5(3) . . ?
O3 S2 C8 109.4(3) . . ?
O5 S2 O4 111.6(2) . . ?
O5 S2 C8 105.0(3) . . ?
O6 S1 O8 111.0(3) . . ?
O6 S1 C12 105.8(3) . . ?
O7 S1 O6 112.0(3) . . ?
O7 S1 O8 113.7(3) . . ?
O7 S1 C12 107.0(3) . . ?
O8 S1 C12 106.8(3) . . ?
C16 O1 Yb1 139.7(4) . . ?
S2 O4 Yb1 146.1(3) . 3_666 ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 104.5 . . ?
C14 O2 Yb1 137.7(4) . . ?
Yb1 O4W H4WA 115.4 . . ?
Yb1 O4W H4WB 115.7 . . ?
H4WA O4W H4WB 90.1 . . ?
Yb1 O3W H3WA 110.0 . . ?
Yb1 O3W H3WB 125.1 . . ?
H3WA O3W H3WB 121.9 . . ?
H8WA O8W H8WB 104.5 . . ?
H9WA O9W H9WB 104.5 . . ?
N1 N2 C7 119.8(5) . . ?
Yb1 O1W H1WA 109.9 . . ?
Yb1 O1W H1WB 115.3 . . ?
H1WA O1W H1WB 99.8 . . ?
Yb1 O5W H5WA 109.4 . . ?
Yb1 O5W H5WB 110.0 . . ?
H5WA O5W H5WB 103.9 . . ?
Yb1 O2W H2WA 127.4 . . ?
Yb1 O2W H2WB 128.1 . . ?
H2WA O2W H2WB 104.5 . . ?
N2 N1 H1 118.9 . . ?
N2 N1 C1 122.1(5) . . ?
C1 N1 H1 118.9 . . ?
N2 C7 C8 118.3(5) . . ?
N2 C7 C16 124.1(5) . . ?
C8 C7 C16 117.6(6) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(5) . . ?
C10 C15 C16 118.7(5) . . ?
C10 C15 C14 120.3(6) . . ?
C16 C15 C14 120.9(5) . . ?
C15 C10 C9 119.6(6) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C15 120.3(5) . . ?
C1 C6 H6 120.9 . . ?
C1 C6 C5 118.2(6) . . ?
C5 C6 H6 120.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(6) . . ?
C14 C13 H13 119.3 . . ?
C7 C8 S2 120.6(5) . . ?
C9 C8 S2 118.1(4) . . ?
C9 C8 C7 121.3(5) . . ?
C13 C12 S1 119.9(5) . . ?
C13 C12 C11 122.2(6) . . ?
C11 C12 S1 117.9(5) . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C6 C1 N1 121.5(6) . . ?
C2 C1 N1 117.2(5) . . ?
C2 C1 C6 121.3(6) . . ?
O1 C16 C7 117.5(5) . . ?
O1 C16 C15 122.3(5) . . ?
C15 C16 C7 120.1(5) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
O2 C14 C15 124.1(6) . . ?
O2 C14 C13 119.0(5) . . ?
C13 C14 C15 116.9(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6W H6WA O6 0.87 1.98 2.786(6) 154.4 4_575 yes
O6W H6WB O5 0.87 1.88 2.710(5) 159.5 3_666 yes
O7W H7WA O8 0.87 2.01 2.850(7) 163.2 3_766 yes
O7W H7WB O6W 0.87 1.86 2.710(6) 164.3 2_655 yes
O4W H4WA O7W 0.91 2.03 2.704(6) 130.0 . yes
O3W H3WA O5 0.88 2.20 2.966(6) 145.3 3_676 yes
O3W H3WB O7 0.83 1.87 2.691(6) 172.6 4_575 yes
O8W H8WA O9W 0.87 2.41 3.080(7) 134.3 . yes
O8W H8WB O8 0.87 2.08 2.905(7) 156.9 3_776 yes
O9W H9WA O2 0.87 2.27 3.016(7) 144.2 3_766 yes
O9W H9WB O6 0.87 2.03 2.849(6) 157.6 3_776 yes
O1W H1WA O8W 0.88 2.02 2.840(6) 155.6 1_545 yes
O1W H1WB O3 0.87 1.85 2.687(6) 160.8 3_666 yes
O5W H5WA O9W 0.88 2.15 2.747(7) 124.7 . yes
O5W H5WB O8 0.88 2.11 2.876(6) 145.2 3_766 yes
O2W H2WA O8W 0.88 1.94 2.797(7) 163.9 . yes
O2W H2WB O7W 0.88 1.95 2.813(7) 165.7 2_655 yes
N1 H1 O1 0.88 1.82 2.524(6) 135.1 . yes

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 O1 C16 C7 170.6(4) . . . . ?
Yb1 O1 C16 C15 -7.7(9) . . . . ?
Yb1 O2 C14 C15 14.2(9) . . . . ?
Yb1 O2 C14 C13 -165.7(4) . . . . ?
S1 C12 C11 C10 175.7(5) . . . . ?
O4 S2 C8 C7 63.5(5) . . . . ?
O4 S2 C8 C9 -114.9(5) . . . . ?
O3 S2 O4 Yb1 -11.8(5) . . . 3_666 ?
O3 S2 C8 C7 -57.4(5) . . . . ?
O3 S2 C8 C9 124.3(5) . . . . ?
O5 S2 O4 Yb1 115.5(4) . . . 3_666 ?
O5 S2 C8 C7 -178.4(5) . . . . ?
O5 S2 C8 C9 3.2(6) . . . . ?
O6 S1 C12 C13 97.6(5) . . . . ?
O6 S1 C12 C11 -80.3(5) . . . . ?
O7 S1 C12 C13 -142.8(5) . . . . ?
O7 S1 C12 C11 39.2(6) . . . . ?
N2 N1 C1 C6 0.9(8) . . . . ?
N2 N1 C1 C2 -177.0(5) . . . . ?
N2 C7 C8 S2 9.7(8) . . . . ?
N2 C7 C8 C9 -172.0(6) . . . . ?
N2 C7 C16 O1 -6.7(9) . . . . ?
N2 C7 C16 C15 171.6(5) . . . . ?
N1 N2 C7 C8 177.2(5) . . . . ?
N1 N2 C7 C16 -3.2(9) . . . . ?
N1 C1 C2 C3 177.0(5) . . . . ?
O8 S1 C12 C13 -20.7(6) . . . . ?
O8 S1 C12 C11 161.3(5) . . . . ?
C7 N2 N1 C1 -178.9(5) . . . . ?
C9 C10 C11 C12 -179.7(5) . . . . ?
C15 C10 C11 C12 1.0(9) . . . . ?
C10 C9 C8 S2 175.3(4) . . . . ?
C10 C9 C8 C7 -3.1(9) . . . . ?
C10 C15 C16 O1 -177.8(5) . . . . ?
C10 C15 C16 C7 3.9(8) . . . . ?
C10 C15 C14 O2 174.8(5) . . . . ?
C10 C15 C14 C13 -5.3(8) . . . . ?
C6 C1 C2 C3 -0.9(9) . . . . ?
C6 C5 C4 C3 -0.7(10) . . . . ?
C13 C12 C11 C10 -2.2(9) . . . . ?
C8 S2 O4 Yb1 -130.9(4) . . . 3_666 ?
C8 C7 C16 O1 172.9(5) . . . . ?
C8 C7 C16 C15 -8.8(8) . . . . ?
C8 C9 C10 C15 -2.1(9) . . . . ?
C8 C9 C10 C11 178.6(6) . . . . ?
C12 C13 C14 O2 -176.0(5) . . . . ?
C12 C13 C14 C15 4.2(9) . . . . ?
C1 C6 C5 C4 -0.1(9) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C16 C7 C8 S2 -170.0(4) . . . . ?
C16 C7 C8 C9 8.4(8) . . . . ?
C16 C15 C10 C9 1.5(8) . . . . ?
C16 C15 C10 C11 -179.2(5) . . . . ?
C16 C15 C14 O2 -3.1(9) . . . . ?
C16 C15 C14 C13 176.7(5) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C14 C15 C10 C9 -176.4(5) . . . . ?
C14 C15 C10 C11 2.8(8) . . . . ?
C14 C15 C16 O1 0.1(9) . . . . ?
C14 C15 C16 C7 -178.1(5) . . . . ?
C14 C13 C12 S1 -178.4(5) . . . . ?
C14 C13 C12 C11 -0.5(9) . . . . ?
C5 C6 C1 N1 -176.9(5) . . . . ?
C5 C6 C1 C2 0.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2303852'
loop_
_audit_author_name
_audit_author_address
'yunlong chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Gd2 N4 O26 S4, 8(H2 O)'
_chemical_formula_sum            'C32 H54 Gd2 N4 O34 S4'
_chemical_formula_weight         1481.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2177(10)
_cell_length_b                   7.4551(4)
_cell_length_c                   23.3788(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.394(2)
_cell_angle_gamma                90
_cell_volume                     2531.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.436
_cell_measurement_theta_min      2.678
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8314.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.466
_diffrn_reflns_theta_min         2.678
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4264
_reflns_number_total             5213
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.042
_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)+(0.0296P)²+6.2142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_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 O(H,H) groups
2. Restrained distances
 Gd1-H4WB
 2.85 with sigma of 0.02
3.a Free rotating group:
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB)
3.b Rotating group:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB), O5W(H5WA,H5WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C6(H6), C13(H13), C11(H11), C2(H2), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.71326(2) 0.48022(3) 0.40891(2) 0.01195(9) Uani 1 1 d D . . . .
S2 S 0.45950(8) 0.89201(16) 0.60355(6) 0.0139(3) Uani 1 1 d . . . . .
S1 S 0.99475(9) 0.96761(17) 0.67038(6) 0.0162(3) Uani 1 1 d . . . . .
O1 O 0.6259(2) 0.5978(4) 0.46566(15) 0.0130(7) Uani 1 1 d . . . . .
O4 O 0.4226(2) 0.7145(4) 0.61157(16) 0.0133(7) Uani 1 1 d . . . . .
O3 O 0.3933(3) 0.9981(4) 0.55804(18) 0.0211(8) Uani 1 1 d . . . . .
O6W O 0.5690(3) 0.1258(5) 0.24875(18) 0.0224(9) Uani 1 1 d G . . . .
H6WA H 0.537826 0.213982 0.227460 0.034 Uiso 1 1 d G U . . .
H6WB H 0.537286 0.096394 0.272962 0.034 Uiso 1 1 d G U . . .
O7W O 0.8149(3) 0.3475(5) 0.24514(19) 0.0252(9) Uani 1 1 d G . . . .
H7WA H 0.854328 0.272300 0.267881 0.038 Uiso 1 1 d G U . . .
H7WB H 0.843082 0.451358 0.251499 0.038 Uiso 1 1 d G U . . .
O2 O 0.8104(2) 0.5937(5) 0.49497(16) 0.0186(8) Uani 1 1 d . . . . .
O5 O 0.4938(3) 0.9886(5) 0.66008(18) 0.0203(8) Uani 1 1 d . . . . .
O4W O 0.6983(3) 0.3605(5) 0.31222(17) 0.0206(8) Uani 1 1 d . . . . .
H4WA H 0.732035 0.415360 0.290528 0.031 Uiso 1 1 d R U . . .
H4WB H 0.646259 0.388266 0.283703 0.031 Uiso 1 1 d DR U . . .
O3W O 0.5803(2) 0.6437(5) 0.34407(17) 0.0190(8) Uani 1 1 d . . . . .
H3WA H 0.580966 0.757061 0.355252 0.028 Uiso 1 1 d R U . . .
H3WB H 0.549416 0.609709 0.310102 0.028 Uiso 1 1 d R U . . .
O8W O 0.9019(3) 0.9685(6) 0.4466(2) 0.0323(10) Uani 1 1 d G . . . .
H8WA H 0.940617 0.881711 0.461673 0.048 Uiso 1 1 d G U . . .
H8WB H 0.924459 1.019657 0.420406 0.048 Uiso 1 1 d G U . . .
O9W O 1.0208(3) 0.6343(5) 0.45366(19) 0.0252(9) Uani 1 1 d G . . . .
H9WA H 1.069231 0.565173 0.466560 0.038 Uiso 1 1 d G U . . .
H9WB H 1.034757 0.707382 0.428506 0.038 Uiso 1 1 d G U . . .
O6 O 0.9971(3) 1.1525(5) 0.64986(18) 0.0269(9) Uani 1 1 d . . . . .
O7 O 0.9919(3) 0.9611(6) 0.73122(18) 0.0300(10) Uani 1 1 d . . . . .
N2 N 0.4641(3) 0.7276(5) 0.4871(2) 0.0147(9) Uani 1 1 d . . . . .
O1W O 0.7622(3) 0.1993(5) 0.46006(18) 0.0215(8) Uani 1 1 d . . . . .
H1WA H 0.808530 0.152157 0.449428 0.032 Uiso 1 1 d R U . . .
H1WB H 0.722530 0.110407 0.450088 0.032 Uiso 1 1 d R U . . .
O5W O 0.8702(2) 0.4177(5) 0.40527(18) 0.0222(9) Uani 1 1 d . . . . .
H5WA H 0.901841 0.519207 0.409300 0.033 Uiso 1 1 d R U . . .
H5WB H 0.868151 0.379057 0.369110 0.033 Uiso 1 1 d R U . . .
O2W O 0.7613(3) 0.7520(5) 0.3753(2) 0.0329(11) Uani 1 1 d . . . . .
H2WA H 0.801424 0.830575 0.396382 0.049 Uiso 1 1 d R U . . .
H2WB H 0.743015 0.798094 0.338932 0.049 Uiso 1 1 d R U . . .
N1 N 0.4541(3) 0.6490(5) 0.43575(19) 0.0142(9) Uani 1 1 d . . . . .
H1 H 0.503223 0.613548 0.426389 0.017 Uiso 1 1 calc R U . . .
O8 O 1.0688(3) 0.8616(5) 0.6597(2) 0.0296(10) Uani 1 1 d . . . . .
C7 C 0.5496(3) 0.7541(6) 0.5242(2) 0.0126(10) Uani 1 1 d . . . . .
C9 C 0.6414(3) 0.9006(6) 0.6156(2) 0.0153(11) Uani 1 1 d . . . . .
H9 H 0.644801 0.965761 0.651122 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7227(3) 0.7517(6) 0.5506(2) 0.0125(10) Uani 1 1 d . . . . .
C10 C 0.7251(3) 0.8579(6) 0.6014(2) 0.0121(10) Uani 1 1 d . . . . .
C6 C 0.2855(3) 0.6734(7) 0.4069(2) 0.0170(11) Uani 1 1 d . . . . .
H6 H 0.287696 0.736418 0.442590 0.020 Uiso 1 1 calc R U . . .
C13 C 0.8894(4) 0.7707(6) 0.5768(2) 0.0153(11) Uani 1 1 d . . . . .
H13 H 0.945999 0.744056 0.569344 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5574(3) 0.8490(6) 0.5788(2) 0.0129(10) Uani 1 1 d . . . . .
C12 C 0.8893(3) 0.8761(6) 0.6251(2) 0.0153(11) Uani 1 1 d . . . . .
C11 C 0.8093(4) 0.9178(7) 0.6394(2) 0.0173(11) Uani 1 1 d . . . . .
H11 H 0.811871 0.985553 0.674321 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3661(3) 0.6198(6) 0.3949(2) 0.0132(10) Uani 1 1 d . . . . .
C16 C 0.6331(3) 0.6964(6) 0.5117(2) 0.0113(10) Uani 1 1 d . . . . .
C2 C 0.3627(4) 0.5298(7) 0.3417(2) 0.0184(11) Uani 1 1 d . . . . .
H2 H 0.418071 0.497344 0.333434 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8062(3) 0.7014(6) 0.5382(2) 0.0142(10) Uani 1 1 d . . . . .
C3 C 0.2786(4) 0.4885(7) 0.3015(3) 0.0232(12) Uani 1 1 d . . . . .
H3 H 0.275873 0.424802 0.265789 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2013(4) 0.6313(7) 0.3646(3) 0.0225(12) Uani 1 1 d . . . . .
H5 H 0.145678 0.666848 0.371875 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1972(4) 0.5402(7) 0.3131(3) 0.0250(13) Uani 1 1 d . . . . .
H4 H 0.139247 0.512180 0.285276 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.313(3) . ?
Gd1 O4 2.454(3) 3_666 ?
Gd1 O2 2.274(3) . ?
Gd1 O4W 2.377(4) . ?
Gd1 O3W 2.459(3) . ?
Gd1 O1W 2.416(4) . ?
Gd1 O5W 2.459(4) . ?
Gd1 O2W 2.367(4) . ?
S2 O4 1.471(4) . ?
S2 O3 1.460(4) . ?
S2 O5 1.458(4) . ?
S2 C8 1.781(5) . ?
S1 O6 1.463(4) . ?
S1 O7 1.437(4) . ?
S1 O8 1.459(4) . ?
S1 C12 1.774(5) . ?
O1 C16 1.280(6) . ?
O6W H6WA 0.8739 . ?
O6W H6WB 0.8743 . ?
O7W H7WA 0.8749 . ?
O7W H7WB 0.8761 . ?
O2 C14 1.307(6) . ?
O4W H4WA 0.9184 . ?
O4W H4WB 0.8939 . ?
O3W H3WA 0.8836 . ?
O3W H3WB 0.8323 . ?
O8W H8WA 0.8751 . ?
O8W H8WB 0.8739 . ?
O9W H9WA 0.8761 . ?
O9W H9WB 0.8737 . ?
N2 N1 1.304(6) . ?
N2 C7 1.344(7) . ?
O1W H1WA 0.8866 . ?
O1W H1WB 0.8803 . ?
O5W H5WA 0.8868 . ?
O5W H5WB 0.8848 . ?
O2W H2WA 0.8826 . ?
O2W H2WB 0.8812 . ?
N1 H1 0.8800 . ?
N1 C1 1.411(6) . ?
C7 C8 1.433(7) . ?
C7 C16 1.453(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.445(7) . ?
C9 C8 1.364(7) . ?
C15 C10 1.418(7) . ?
C15 C16 1.455(7) . ?
C15 C14 1.436(7) . ?
C10 C11 1.397(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.396(7) . ?
C6 C5 1.399(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(7) . ?
C13 C14 1.415(7) . ?
C12 C11 1.392(7) . ?
C11 H11 0.9500 . ?
C1 C2 1.400(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.367(9) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O4 74.97(11) . 3_666 ?
O1 Gd1 O4W 141.22(12) . . ?
O1 Gd1 O3W 69.97(12) . . ?
O1 Gd1 O1W 100.95(13) . . ?
O1 Gd1 O5W 145.31(12) . . ?
O1 Gd1 O2W 98.85(14) . . ?
O4 Gd1 O3W 71.50(11) 3_666 . ?
O4 Gd1 O5W 130.66(11) 3_666 . ?
O2 Gd1 O1 71.63(12) . . ?
O2 Gd1 O4 132.84(13) . 3_666 ?
O2 Gd1 O4W 146.42(13) . . ?
O2 Gd1 O3W 123.97(12) . . ?
O2 Gd1 O1W 82.05(13) . . ?
O2 Gd1 O5W 73.73(13) . . ?
O2 Gd1 O2W 77.98(14) . . ?
O4W Gd1 O4 75.92(12) . 3_666 ?
O4W Gd1 O3W 76.86(13) . . ?
O4W Gd1 O1W 94.18(13) . . ?
O4W Gd1 O5W 73.37(13) . . ?
O3W Gd1 O5W 134.53(13) . . ?
O1W Gd1 O4 72.62(12) . 3_666 ?
O1W Gd1 O3W 144.11(12) . . ?
O1W Gd1 O5W 72.17(13) . . ?
O2W Gd1 O4 140.15(12) . 3_666 ?
O2W Gd1 O4W 87.52(14) . . ?
O2W Gd1 O3W 69.51(13) . . ?
O2W Gd1 O1W 145.69(14) . . ?
O2W Gd1 O5W 75.58(14) . . ?
O4 S2 C8 105.5(2) . . ?
O3 S2 O4 111.9(2) . . ?
O3 S2 C8 108.9(2) . . ?
O5 S2 O4 112.1(2) . . ?
O5 S2 O3 112.0(2) . . ?
O5 S2 C8 106.0(2) . . ?
O6 S1 C12 105.9(2) . . ?
O7 S1 O6 111.5(3) . . ?
O7 S1 O8 113.9(3) . . ?
O7 S1 C12 106.8(3) . . ?
O8 S1 O6 111.0(3) . . ?
O8 S1 C12 107.3(2) . . ?
C16 O1 Gd1 141.2(3) . . ?
S2 O4 Gd1 147.0(2) . 3_666 ?
H6WA O6W H6WB 104.3 . . ?
H7WA O7W H7WB 104.6 . . ?
C14 O2 Gd1 138.0(3) . . ?
Gd1 O4W H4WA 116.6 . . ?
Gd1 O4W H4WB 115.7 . . ?
H4WA O4W H4WB 90.1 . . ?
Gd1 O3W H3WA 110.9 . . ?
Gd1 O3W H3WB 124.3 . . ?
H3WA O3W H3WB 121.8 . . ?
H8WA O8W H8WB 104.3 . . ?
H9WA O9W H9WB 104.4 . . ?
N1 N2 C7 119.0(4) . . ?
Gd1 O1W H1WA 111.0 . . ?
Gd1 O1W H1WB 115.8 . . ?
H1WA O1W H1WB 99.6 . . ?
Gd1 O5W H5WA 109.7 . . ?
Gd1 O5W H5WB 109.7 . . ?
H5WA O5W H5WB 104.0 . . ?
Gd1 O2W H2WA 127.8 . . ?
Gd1 O2W H2WB 127.9 . . ?
H2WA O2W H2WB 104.3 . . ?
N2 N1 H1 119.3 . . ?
N2 N1 C1 121.3(4) . . ?
C1 N1 H1 119.3 . . ?
N2 C7 C8 117.0(4) . . ?
N2 C7 C16 124.3(5) . . ?
C8 C7 C16 118.7(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C15 C16 117.8(4) . . ?
C10 C15 C14 120.9(4) . . ?
C14 C15 C16 121.3(5) . . ?
C15 C10 C9 120.8(4) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 C15 120.0(5) . . ?
C1 C6 H6 121.1 . . ?
C1 C6 C5 117.9(5) . . ?
C5 C6 H6 121.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C7 C8 S2 121.5(4) . . ?
C9 C8 S2 117.5(4) . . ?
C9 C8 C7 120.9(5) . . ?
C13 C12 S1 119.2(4) . . ?
C13 C12 C11 122.8(5) . . ?
C11 C12 S1 118.1(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.7 . . ?
C6 C1 N1 122.2(5) . . ?
C6 C1 C2 121.0(5) . . ?
C2 C1 N1 116.8(5) . . ?
O1 C16 C7 118.6(4) . . ?
O1 C16 C15 121.2(4) . . ?
C7 C16 C15 120.2(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
O2 C14 C15 124.6(4) . . ?
O2 C14 C13 118.5(5) . . ?
C13 C14 C15 116.9(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6W H6WA O6 0.87 2.00 2.786(5) 149.3 4_575 yes
O6W H6WB O5 0.87 1.88 2.721(6) 161.9 3_666 yes
O7W H7WA O8 0.87 2.01 2.856(6) 161.7 3_766 yes
O7W H7WB O6W 0.88 1.87 2.701(5) 158.4 2_655 yes
O4W H4WA O7W 0.92 1.94 2.698(6) 138.3 . yes
O3W H3WA O5 0.88 2.19 2.955(5) 145.3 3_676 yes
O3W H3WB O7 0.83 1.87 2.694(5) 173.6 4_575 yes
O8W H8WA O9W 0.88 2.25 3.054(6) 152.8 . yes
O8W H8WB O8 0.87 2.10 2.939(7) 160.4 3_776 yes
O9W H9WA O2 0.88 2.14 3.014(5) 175.4 3_766 yes
O9W H9WB O6 0.87 2.04 2.840(6) 152.2 3_776 yes
O1W H1WA O8W 0.89 1.99 2.824(6) 156.6 1_545 yes
O1W H1WB O3 0.88 1.90 2.711(5) 153.1 3_666 yes
O5W H5WA O9W 0.89 1.99 2.754(5) 143.4 . yes
O5W H5WB O8 0.88 2.23 2.888(5) 130.9 3_766 yes
O2W H2WA O8W 0.88 1.92 2.798(6) 170.6 . yes
O2W H2WB O7W 0.88 1.93 2.798(6) 166.2 2_655 yes
N1 H1 O1 0.88 1.82 2.525(5) 135.5 . yes

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
Gd1 O1 C16 C7 170.6(3) . . . . ?
Gd1 O1 C16 C15 -8.8(8) . . . . ?
Gd1 O2 C14 C15 17.0(8) . . . . ?
Gd1 O2 C14 C13 -164.8(4) . . . . ?
S1 C12 C11 C10 175.2(4) . . . . ?
O4 S2 C8 C7 60.6(4) . . . . ?
O4 S2 C8 C9 -115.7(4) . . . . ?
O3 S2 O4 Gd1 -12.7(5) . . . 3_666 ?
O3 S2 C8 C7 -59.7(4) . . . . ?
O3 S2 C8 C9 124.0(4) . . . . ?
O5 S2 O4 Gd1 114.2(4) . . . 3_666 ?
O5 S2 C8 C7 179.6(4) . . . . ?
O5 S2 C8 C9 3.3(5) . . . . ?
O6 S1 C12 C13 98.9(4) . . . . ?
O6 S1 C12 C11 -79.8(5) . . . . ?
O7 S1 C12 C13 -142.1(4) . . . . ?
O7 S1 C12 C11 39.2(5) . . . . ?
N2 N1 C1 C6 0.2(7) . . . . ?
N2 N1 C1 C2 -178.2(4) . . . . ?
N2 C7 C8 S2 11.8(6) . . . . ?
N2 C7 C8 C9 -172.1(4) . . . . ?
N2 C7 C16 O1 -7.6(7) . . . . ?
N2 C7 C16 C15 171.8(4) . . . . ?
N1 N2 C7 C8 176.9(4) . . . . ?
N1 N2 C7 C16 -1.7(7) . . . . ?
N1 C1 C2 C3 176.5(4) . . . . ?
O8 S1 C12 C13 -19.7(5) . . . . ?
O8 S1 C12 C11 161.7(4) . . . . ?
C7 N2 N1 C1 -179.3(4) . . . . ?
C9 C10 C11 C12 -179.8(4) . . . . ?
C15 C10 C11 C12 2.2(7) . . . . ?
C10 C9 C8 S2 174.9(4) . . . . ?
C10 C9 C8 C7 -1.4(7) . . . . ?
C10 C15 C16 O1 -178.8(4) . . . . ?
C10 C15 C16 C7 1.8(7) . . . . ?
C10 C15 C14 O2 174.9(5) . . . . ?
C10 C15 C14 C13 -3.4(7) . . . . ?
C6 C1 C2 C3 -2.0(8) . . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C13 C12 C11 C10 -3.5(8) . . . . ?
C8 S2 O4 Gd1 -130.9(4) . . . 3_666 ?
C8 C7 C16 O1 173.8(4) . . . . ?
C8 C7 C16 C15 -6.8(7) . . . . ?
C8 C9 C10 C15 -3.8(7) . . . . ?
C8 C9 C10 C11 178.2(5) . . . . ?
C12 C13 C14 O2 -176.2(5) . . . . ?
C12 C13 C14 C15 2.2(7) . . . . ?
C1 C6 C5 C4 0.2(8) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C16 C7 C8 S2 -169.5(3) . . . . ?
C16 C7 C8 C9 6.6(7) . . . . ?
C16 C15 C10 C9 3.4(7) . . . . ?
C16 C15 C10 C11 -178.5(4) . . . . ?
C16 C15 C14 O2 -5.4(8) . . . . ?
C16 C15 C14 C13 176.4(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C14 C15 C10 C9 -176.8(4) . . . . ?
C14 C15 C10 C11 1.2(7) . . . . ?
C14 C15 C16 O1 1.5(7) . . . . ?
C14 C15 C16 C7 -177.9(4) . . . . ?
C14 C13 C12 S1 -177.4(4) . . . . ?
C14 C13 C12 C11 1.2(8) . . . . ?
C5 C6 C1 N1 -177.3(5) . . . . ?
C5 C6 C1 C2 1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2303847'
loop_
_audit_author_name
_audit_author_address
'yunlong chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Er2 N4 O26 S4, 8(H2 O)'
_chemical_formula_sum            'C32 H54 Er2 N4 O34 S4'
_chemical_formula_weight         1501.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1450(6)
_cell_length_b                   7.4186(3)
_cell_length_c                   23.3610(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.3690(10)
_cell_angle_gamma                90
_cell_volume                     2505.04(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      27.541
_cell_measurement_theta_min      2.682
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8278.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_temperature      100.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4848
_reflns_number_total             5775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.041
_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)+(0.0229P)²+5.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_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 O(H,H) groups
2.a Free rotating group:
 O6W(H6Wa,H6Wb), O7W(H7Wa,H7Wb), O8W(H8Wa,H8Wb), O9W(H9Wa,H9Wb)
2.b Rotating group:
 O4W(H4Wa,H4Wb), O3W(H3Wa,H3Wb), O1W(H1Wa,H1Wb), O5W(H5Wa,H5Wb), O2W(H2Wa,H2Wb)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C6(H6), C13(H13), C11(H11), C2(H2), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.71330(2) 0.48454(2) 0.40901(2) 0.01288(6) Uani 1 1 d . . . . .
S2 S 0.45814(7) 0.88807(12) 0.60269(4) 0.01423(19) Uani 1 1 d . . . . .
S1 S 0.99611(7) 0.96553(13) 0.67016(4) 0.0167(2) Uani 1 1 d . . . . .
O1 O 0.62608(17) 0.5977(3) 0.46446(11) 0.0138(5) Uani 1 1 d . . . . .
O4 O 0.42158(18) 0.7093(3) 0.61129(11) 0.0147(5) Uani 1 1 d . . . . .
O3 O 0.39156(19) 0.9934(4) 0.55739(13) 0.0195(6) Uani 1 1 d . . . . .
O6W O 0.5707(2) 0.1286(4) 0.24978(12) 0.0211(6) Uani 1 1 d G . . . .
H6WA H 0.537134 0.194509 0.220479 0.032 Uiso 1 1 d G U . . .
H6WB H 0.537168 0.117240 0.274097 0.032 Uiso 1 1 d G U . . .
O7W O 0.8129(2) 0.3492(4) 0.24513(13) 0.0229(6) Uani 1 1 d G . . . .
H7WA H 0.849731 0.271159 0.268322 0.034 Uiso 1 1 d G U . . .
H7WB H 0.846427 0.446310 0.248043 0.034 Uiso 1 1 d G U . . .
O2 O 0.81077(19) 0.5953(4) 0.49308(12) 0.0200(6) Uani 1 1 d . . . . .
O5 O 0.4924(2) 0.9865(4) 0.65939(12) 0.0197(6) Uani 1 1 d . . . . .
O4W O 0.69929(19) 0.3647(4) 0.31497(11) 0.0199(6) Uani 1 1 d . . . . .
H4WA H 0.703870 0.444267 0.286225 0.030 Uiso 1 1 d R U . . .
H4WB H 0.642168 0.336340 0.293295 0.030 Uiso 1 1 d R U . . .
O3W O 0.58188(19) 0.6443(4) 0.34464(11) 0.0193(6) Uani 1 1 d . . . . .
H3WA H 0.581900 0.756956 0.356302 0.029 Uiso 1 1 d R U . . .
H3WB H 0.551780 0.611446 0.310342 0.029 Uiso 1 1 d R U . . .
O8W O 0.9002(2) 0.9728(4) 0.44645(15) 0.0304(7) Uani 1 1 d G . . . .
H8WA H 0.941504 0.893408 0.464691 0.046 Uiso 1 1 d G U . . .
H8WB H 0.920550 1.014827 0.417911 0.046 Uiso 1 1 d G U . . .
O9W O 1.0208(2) 0.6371(4) 0.45452(13) 0.0248(6) Uani 1 1 d G . . . .
H9WA H 1.072555 0.577817 0.468506 0.037 Uiso 1 1 d G U . . .
H9WB H 1.029248 0.703478 0.425882 0.037 Uiso 1 1 d G U . . .
O6 O 0.9988(2) 1.1516(4) 0.65030(12) 0.0253(7) Uani 1 1 d . . . . .
O7 O 0.9928(2) 0.9569(4) 0.73113(12) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.4636(2) 0.7256(4) 0.48566(13) 0.0134(6) Uani 1 1 d . . . . .
O1W O 0.7614(2) 0.2099(4) 0.45995(12) 0.0206(6) Uani 1 1 d . . . . .
H1WA H 0.802726 0.156078 0.446067 0.031 Uiso 1 1 d R U . . .
H1WB H 0.719227 0.125280 0.453358 0.031 Uiso 1 1 d R U . . .
O5W O 0.86812(19) 0.4217(4) 0.40486(12) 0.0208(6) Uani 1 1 d . . . . .
H5WA H 0.897382 0.524001 0.404250 0.031 Uiso 1 1 d R U . . .
H5WB H 0.865609 0.370382 0.370423 0.031 Uiso 1 1 d R U . . .
O2W O 0.7604(2) 0.7521(4) 0.37579(14) 0.0322(8) Uani 1 1 d . . . . .
H2WA H 0.798326 0.833373 0.397271 0.048 Uiso 1 1 d R U . . .
H2WB H 0.744210 0.795548 0.339100 0.048 Uiso 1 1 d R U . . .
N1 N 0.4531(2) 0.6488(4) 0.43376(13) 0.0135(6) Uani 1 1 d . . . . .
H1 H 0.502414 0.615049 0.424000 0.016 Uiso 1 1 calc R U . . .
O8 O 1.0703(2) 0.8580(4) 0.65922(14) 0.0303(7) Uani 1 1 d . . . . .
C7 C 0.5493(3) 0.7517(5) 0.52299(15) 0.0129(7) Uani 1 1 d . . . . .
C9 C 0.6407(3) 0.8972(5) 0.61477(16) 0.0156(8) Uani 1 1 d . . . . .
H9 H 0.643878 0.962200 0.650352 0.019 Uiso 1 1 calc R U . . .
C15 C 0.7226(3) 0.7518(5) 0.54926(15) 0.0123(7) Uani 1 1 d . . . . .
C10 C 0.7255(3) 0.8557(5) 0.60106(16) 0.0147(8) Uani 1 1 d . . . . .
C6 C 0.2843(3) 0.6712(5) 0.40485(17) 0.0185(8) Uani 1 1 d . . . . .
H6 H 0.286851 0.734128 0.440726 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8902(3) 0.7709(5) 0.57515(16) 0.0145(7) Uani 1 1 d . . . . .
H13 H 0.946800 0.746474 0.566967 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5573(3) 0.8461(5) 0.57845(16) 0.0138(7) Uani 1 1 d . . . . .
C12 C 0.8905(3) 0.8745(5) 0.62460(16) 0.0153(8) Uani 1 1 d . . . . .
C11 C 0.8096(3) 0.9151(5) 0.63889(16) 0.0162(8) Uani 1 1 d . . . . .
H11 H 0.812074 0.982403 0.673931 0.019 Uiso 1 1 calc R U . . .
C1 C 0.3647(3) 0.6185(5) 0.39289(16) 0.0148(8) Uani 1 1 d . . . . .
C16 C 0.6337(3) 0.6958(5) 0.51035(15) 0.0120(7) Uani 1 1 d . . . . .
C2 C 0.3622(3) 0.5286(5) 0.33992(17) 0.0185(8) Uani 1 1 d . . . . .
H2 H 0.417981 0.495968 0.331847 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8070(3) 0.7016(5) 0.53700(16) 0.0140(7) Uani 1 1 d . . . . .
C3 C 0.2768(3) 0.4875(6) 0.29911(18) 0.0238(9) Uani 1 1 d . . . . .
H3 H 0.274137 0.424552 0.263221 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1997(3) 0.6300(6) 0.36314(19) 0.0232(9) Uani 1 1 d . . . . .
H5 H 0.143829 0.665304 0.370621 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1960(3) 0.5374(6) 0.31050(19) 0.0247(9) Uani 1 1 d . . . . .
H4 H 0.137941 0.508934 0.282531 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.269(3) . ?
Er1 O4 2.426(3) 3_666 ?
Er1 O2 2.232(3) . ?
Er1 O4W 2.320(3) . ?
Er1 O3W 2.417(3) . ?
Er1 O1W 2.362(3) . ?
Er1 O5W 2.421(3) . ?
Er1 O2W 2.320(3) . ?
S2 O4 1.474(3) . ?
S2 O3 1.453(3) . ?
S2 O5 1.465(3) . ?
S2 C8 1.784(4) . ?
S1 O6 1.460(3) . ?
S1 O7 1.441(3) . ?
S1 O8 1.462(3) . ?
S1 C12 1.769(4) . ?
O1 C16 1.272(4) . ?
O6W H6WA 0.8711 . ?
O6W H6WB 0.8719 . ?
O7W H7WA 0.8717 . ?
O7W H7WB 0.8720 . ?
O2 C14 1.309(4) . ?
O4W H4WA 0.9120 . ?
O4W H4WB 0.8874 . ?
O3W H3WA 0.8793 . ?
O3W H3WB 0.8313 . ?
O8W H8WA 0.8723 . ?
O8W H8WB 0.8718 . ?
O9W H9WA 0.8725 . ?
O9W H9WB 0.8704 . ?
N2 N1 1.306(4) . ?
N2 C7 1.343(5) . ?
O1W H1WA 0.8821 . ?
O1W H1WB 0.8754 . ?
O5W H5WA 0.8809 . ?
O5W H5WB 0.8807 . ?
O2W H2WA 0.8794 . ?
O2W H2WB 0.8794 . ?
N1 H1 0.8800 . ?
N1 C1 1.412(5) . ?
C7 C8 1.446(5) . ?
C7 C16 1.456(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.447(5) . ?
C9 C8 1.349(5) . ?
C15 C10 1.424(5) . ?
C15 C16 1.443(5) . ?
C15 C14 1.441(5) . ?
C10 C11 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.383(6) . ?
C6 C5 1.393(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(5) . ?
C13 C14 1.405(5) . ?
C12 C11 1.395(6) . ?
C11 H11 0.9500 . ?
C1 C2 1.397(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(6) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O4 74.42(9) . 3_666 ?
O1 Er1 O4W 141.07(9) . . ?
O1 Er1 O3W 70.25(9) . . ?
O1 Er1 O1W 100.14(9) . . ?
O1 Er1 O5W 146.09(9) . . ?
O1 Er1 O2W 99.44(11) . . ?
O2 Er1 O1 72.92(9) . . ?
O2 Er1 O4 133.42(9) . 3_666 ?
O2 Er1 O4W 145.47(10) . . ?
O2 Er1 O3W 124.93(10) . . ?
O2 Er1 O1W 81.43(10) . . ?
O2 Er1 O5W 73.26(10) . . ?
O2 Er1 O2W 77.92(11) . . ?
O4W Er1 O4 75.77(9) . 3_666 ?
O4W Er1 O3W 76.89(9) . . ?
O4W Er1 O1W 94.23(10) . . ?
O4W Er1 O5W 72.80(9) . . ?
O3W Er1 O4 71.34(9) . 3_666 ?
O3W Er1 O5W 134.20(10) . . ?
O1W Er1 O4 72.66(9) . 3_666 ?
O1W Er1 O3W 144.00(10) . . ?
O1W Er1 O5W 72.40(10) . . ?
O5W Er1 O4 130.32(9) . 3_666 ?
O2W Er1 O4 140.07(9) . 3_666 ?
O2W Er1 O4W 87.78(11) . . ?
O2W Er1 O3W 69.56(10) . . ?
O2W Er1 O1W 145.81(11) . . ?
O2W Er1 O5W 75.70(11) . . ?
O4 S2 C8 105.82(16) . . ?
O3 S2 O4 112.09(16) . . ?
O3 S2 O5 111.84(17) . . ?
O3 S2 C8 109.25(17) . . ?
O5 S2 O4 111.80(16) . . ?
O5 S2 C8 105.62(17) . . ?
O6 S1 O8 111.4(2) . . ?
O6 S1 C12 105.98(17) . . ?
O7 S1 O6 111.61(19) . . ?
O7 S1 O8 113.80(19) . . ?
O7 S1 C12 106.61(19) . . ?
O8 S1 C12 106.90(18) . . ?
C16 O1 Er1 140.5(2) . . ?
S2 O4 Er1 146.66(16) . 3_666 ?
H6WA O6W H6WB 104.4 . . ?
H7WA O7W H7WB 104.5 . . ?
C14 O2 Er1 137.7(2) . . ?
Er1 O4W H4WA 116.3 . . ?
Er1 O4W H4WB 115.4 . . ?
H4WA O4W H4WB 90.5 . . ?
Er1 O3W H3WA 110.4 . . ?
Er1 O3W H3WB 124.7 . . ?
H3WA O3W H3WB 121.8 . . ?
H8WA O8W H8WB 104.4 . . ?
H9WA O9W H9WB 104.6 . . ?
N1 N2 C7 119.5(3) . . ?
Er1 O1W H1WA 110.5 . . ?
Er1 O1W H1WB 115.5 . . ?
H1WA O1W H1WB 99.9 . . ?
Er1 O5W H5WA 109.4 . . ?
Er1 O5W H5WB 110.0 . . ?
H5WA O5W H5WB 104.0 . . ?
Er1 O2W H2WA 127.6 . . ?
Er1 O2W H2WB 128.0 . . ?
H2WA O2W H2WB 104.4 . . ?
N2 N1 H1 119.1 . . ?
N2 N1 C1 121.7(3) . . ?
C1 N1 H1 119.1 . . ?
N2 C7 C8 117.3(3) . . ?
N2 C7 C16 124.3(3) . . ?
C8 C7 C16 118.4(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C15 C16 118.6(3) . . ?
C10 C15 C14 120.3(3) . . ?
C14 C15 C16 121.1(3) . . ?
C15 C10 C9 119.9(3) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 C15 120.2(4) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C7 C8 S2 121.0(3) . . ?
C9 C8 S2 118.1(3) . . ?
C9 C8 C7 120.8(3) . . ?
C13 C12 S1 119.4(3) . . ?
C13 C12 C11 122.3(3) . . ?
C11 C12 S1 118.3(3) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C6 C1 N1 122.2(3) . . ?
C6 C1 C2 121.4(4) . . ?
C2 C1 N1 116.4(3) . . ?
O1 C16 C7 118.1(3) . . ?
O1 C16 C15 121.9(3) . . ?
C15 C16 C7 120.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
O2 C14 C15 124.1(3) . . ?
O2 C14 C13 118.5(3) . . ?
C13 C14 C15 117.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6W H6WA O6 0.87 1.94 2.782(4) 162.3 4_575 yes
O6W H6WB O5 0.87 1.90 2.712(4) 153.6 3_666 yes
O7W H7WA O8 0.87 2.01 2.850(4) 162.7 3_766 yes
O7W H7WB O6W 0.87 1.83 2.700(4) 171.2 2_655 yes
O4W H4WA O7W 0.91 2.26 2.704(4) 109.7 . yes
O3W H3WA O5 0.88 2.19 2.952(4) 145.4 3_676 yes
O3W H3WB O7 0.83 1.87 2.698(4) 175.1 4_575 yes
O8W H8WA O9W 0.87 2.30 3.061(4) 146.0 . yes
O8W H8WB O8 0.87 2.07 2.920(5) 163.2 3_776 yes
O9W H9WA O2 0.87 2.15 3.019(4) 172.2 3_766 yes
O9W H9WB O6 0.87 2.01 2.848(4) 160.3 3_776 yes
O1W H1WA O8W 0.88 2.00 2.830(4) 155.2 1_545 yes
O1W H1WB O3 0.88 1.84 2.691(4) 162.2 3_666 yes
O5W H5WA O9W 0.88 2.07 2.765(4) 135.6 . yes
O5W H5WB O8 0.88 2.17 2.872(4) 136.8 3_766 yes
O2W H2WA O8W 0.88 1.93 2.793(5) 168.2 . yes
O2W H2WB O7W 0.88 1.94 2.804(4) 167.0 2_655 yes
N1 H1 O1 0.88 1.83 2.530(4) 134.6 . yes

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
Er1 O1 C16 C7 170.9(2) . . . . ?
Er1 O1 C16 C15 -9.0(6) . . . . ?
Er1 O2 C14 C15 15.2(6) . . . . ?
Er1 O2 C14 C13 -165.3(3) . . . . ?
S1 C12 C11 C10 175.3(3) . . . . ?
O4 S2 C8 C7 61.9(3) . . . . ?
O4 S2 C8 C9 -115.0(3) . . . . ?
O3 S2 O4 Er1 -11.9(3) . . . 3_666 ?
O3 S2 C8 C7 -59.0(3) . . . . ?
O3 S2 C8 C9 124.2(3) . . . . ?
O5 S2 O4 Er1 114.6(3) . . . 3_666 ?
O5 S2 C8 C7 -179.5(3) . . . . ?
O5 S2 C8 C9 3.7(3) . . . . ?
O6 S1 C12 C13 98.1(3) . . . . ?
O6 S1 C12 C11 -79.8(3) . . . . ?
O7 S1 C12 C13 -142.9(3) . . . . ?
O7 S1 C12 C11 39.2(4) . . . . ?
N2 N1 C1 C6 1.2(5) . . . . ?
N2 N1 C1 C2 -177.4(3) . . . . ?
N2 C7 C8 S2 11.5(5) . . . . ?
N2 C7 C8 C9 -171.8(3) . . . . ?
N2 C7 C16 O1 -8.5(5) . . . . ?
N2 C7 C16 C15 171.3(3) . . . . ?
N1 N2 C7 C8 176.7(3) . . . . ?
N1 N2 C7 C16 -1.5(5) . . . . ?
N1 C1 C2 C3 177.1(3) . . . . ?
O8 S1 C12 C13 -20.8(4) . . . . ?
O8 S1 C12 C11 161.3(3) . . . . ?
C7 N2 N1 C1 -179.9(3) . . . . ?
C9 C10 C11 C12 -179.6(3) . . . . ?
C15 C10 C11 C12 1.3(5) . . . . ?
C10 C9 C8 S2 174.9(3) . . . . ?
C10 C9 C8 C7 -1.9(6) . . . . ?
C10 C15 C16 O1 -177.6(3) . . . . ?
C10 C15 C16 C7 2.6(5) . . . . ?
C10 C15 C14 O2 174.6(3) . . . . ?
C10 C15 C14 C13 -4.9(5) . . . . ?
C6 C1 C2 C3 -1.6(6) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C13 C12 C11 C10 -2.5(6) . . . . ?
C8 S2 O4 Er1 -130.9(3) . . . 3_666 ?
C8 C7 C16 O1 173.3(3) . . . . ?
C8 C7 C16 C15 -6.9(5) . . . . ?
C8 C9 C10 C15 -2.6(6) . . . . ?
C8 C9 C10 C11 178.2(4) . . . . ?
C12 C13 C14 O2 -175.8(3) . . . . ?
C12 C13 C14 C15 3.8(5) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C16 C7 C8 S2 -170.2(3) . . . . ?
C16 C7 C8 C9 6.5(5) . . . . ?
C16 C15 C10 C9 2.2(5) . . . . ?
C16 C15 C10 C11 -178.7(3) . . . . ?
C16 C15 C14 O2 -4.2(6) . . . . ?
C16 C15 C14 C13 176.3(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C14 C15 C10 C9 -176.7(3) . . . . ?
C14 C15 C10 C11 2.5(5) . . . . ?
C14 C15 C16 O1 1.2(5) . . . . ?
C14 C15 C16 C7 -178.6(3) . . . . ?
C14 C13 C12 S1 -177.9(3) . . . . ?
C14 C13 C12 C11 -0.1(6) . . . . ?
C5 C6 C1 N1 -177.5(3) . . . . ?
C5 C6 C1 C2 1.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c
_database_code_depnum_ccdc_archive 'CCDC 2303868'
loop_
_audit_author_name
_audit_author_address
'yunlong chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H78 Er2 N4 O26 S14'
_chemical_formula_sum            'C56 H90 Er2 N4 O28 S16'
_chemical_formula_weight         2114.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -10.7818 8.7525 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2494(6)
_cell_length_b                   14.5051(7)
_cell_length_c                   15.0460(8)
_cell_angle_alpha                113.056(3)
_cell_angle_beta                 90.302(3)
_cell_angle_gamma                111.853(3)
_cell_volume                     2063.62(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.76
_cell_measurement_theta_min      3.74
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.085
_exptl_absorpt_coefficient_mu    9.526
_exptl_absorpt_correction_T_max  0.7363
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.8225.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24195
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.998
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5960
_reflns_number_total             7841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.064
_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)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_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), C11(H11), C13(H13), C2(H2), C9(H9), C6(H6), C5(H5), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C23(H23A,
 H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.37272(3) 0.55740(3) 0.77502(2) 0.01998(11) Uani 1 1 d . . . . .
S1 S 0.13941(13) 0.95223(10) 0.71405(9) 0.0188(3) Uani 1 1 d . . . . .
S4 S 0.52436(13) 0.77045(11) 1.01086(9) 0.0209(3) Uani 1 1 d . . . . .
S2 S 0.42198(14) 0.59773(12) 0.30240(10) 0.0234(3) Uani 1 1 d . . . . .
S3 S 0.37334(14) 0.38584(12) 0.90018(10) 0.0258(3) Uani 1 1 d . . . . .
S7 S 0.68680(14) 0.69416(12) 0.74941(10) 0.0271(3) Uani 1 1 d . . . . .
S5 S 0.03031(15) 0.44454(13) 0.77857(11) 0.0329(4) Uani 1 1 d . . . . .
S6 S 0.19992(16) 0.31902(14) 0.55660(12) 0.0450(5) Uani 1 1 d . . . . .
O1 O 0.3005(4) 0.6819(3) 0.7632(3) 0.0280(9) Uani 1 1 d . . . . .
O3 O 0.0035(3) 0.8901(3) 0.7150(3) 0.0222(9) Uani 1 1 d . . . . .
O5 O 0.1526(4) 0.9946(3) 0.6398(3) 0.0245(9) Uani 1 1 d . . . . .
O4 O 0.2134(4) 1.0357(3) 0.8106(3) 0.0227(9) Uani 1 1 d . . . . .
O2 O 0.4103(4) 0.5728(3) 0.6290(3) 0.0252(9) Uani 1 1 d . . . . .
O9 O 0.4037(4) 0.4877(3) 0.8835(3) 0.0244(9) Uani 1 1 d . . . . .
O8 O 0.5257(4) 0.5605(3) 0.3047(3) 0.0228(9) Uani 1 1 d . . . . .
O10 O 0.4014(4) 0.6975(3) 0.9353(3) 0.0228(9) Uani 1 1 d . . . . .
O11 O 0.1672(4) 0.5249(3) 0.8349(3) 0.0270(9) Uani 1 1 d . . . . .
O13 O 0.5839(4) 0.6817(3) 0.8155(3) 0.0273(9) Uani 1 1 d . . . . .
N2 N 0.1844(4) 0.8322(3) 0.8246(3) 0.0189(10) Uani 1 1 d . . . . .
O7 O 0.4594(5) 0.6914(4) 0.2812(3) 0.0426(12) Uani 1 1 d . . . . .
N1 N 0.1968(4) 0.7913(4) 0.8857(3) 0.0216(10) Uani 1 1 d . . . . .
H1 H 0.234016 0.744772 0.871673 0.026 Uiso 1 1 calc R U . . .
O6 O 0.3016(4) 0.5081(4) 0.2409(3) 0.0352(11) Uani 1 1 d . . . . .
O12 O 0.2082(4) 0.4027(4) 0.6589(3) 0.0400(12) Uani 1 1 d . . . . .
C8 C 0.2102(5) 0.8532(4) 0.6755(4) 0.0174(11) Uani 1 1 d . . . . .
C16 C 0.2858(5) 0.7241(4) 0.7054(4) 0.0192(12) Uani 1 1 d . . . . .
C15 C 0.3239(5) 0.6945(4) 0.6115(4) 0.0158(11) Uani 1 1 d . . . . .
C14 C 0.3839(5) 0.6187(4) 0.5780(4) 0.0173(11) Uani 1 1 d . . . . .
C1 C 0.1492(5) 0.8231(4) 0.9751(4) 0.0207(12) Uani 1 1 d . . . . .
C11 C 0.3312(5) 0.7142(4) 0.4565(4) 0.0181(12) Uani 1 1 d . . . . .
H11 H 0.313482 0.744594 0.415064 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3895(5) 0.6396(4) 0.4247(4) 0.0201(12) Uani 1 1 d . . . . .
C13 C 0.4179(5) 0.5941(4) 0.4827(4) 0.0209(12) Uani 1 1 d . . . . .
H13 H 0.460486 0.545852 0.458898 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2998(5) 0.7427(4) 0.5492(4) 0.0185(12) Uani 1 1 d . . . . .
C2 C 0.1495(6) 0.7679(5) 1.0328(4) 0.0256(13) Uani 1 1 d . . . . .
H2 H 0.180573 0.711507 1.012485 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2432(5) 0.8233(4) 0.5864(4) 0.0181(12) Uani 1 1 d . . . . .
H9 H 0.229154 0.855879 0.545743 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2278(5) 0.8029(4) 0.7385(4) 0.0189(12) Uani 1 1 d . . . . .
C6 C 0.1014(5) 0.9042(4) 1.0024(4) 0.0219(12) Uani 1 1 d . . . . .
H6 H 0.101130 0.940626 0.962025 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0538(6) 0.9309(4) 1.0905(4) 0.0242(13) Uani 1 1 d . . . . .
H5 H 0.019959 0.985543 1.110188 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8356(6) 0.7519(5) 0.8319(4) 0.0324(15) Uani 1 1 d . . . . .
H26A H 0.833848 0.809518 0.893250 0.049 Uiso 1 1 calc R U . . .
H26B H 0.908239 0.783340 0.802238 0.049 Uiso 1 1 calc R U . . .
H26C H 0.846673 0.694517 0.845512 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2595(6) 0.2743(5) 0.7974(4) 0.0326(15) Uani 1 1 d . . . . .
H17A H 0.184941 0.290601 0.786907 0.049 Uiso 1 1 calc R U . . .
H17B H 0.229746 0.208078 0.809193 0.049 Uiso 1 1 calc R U . . .
H17C H 0.300742 0.262271 0.739046 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5692(7) 0.9012(5) 1.0098(4) 0.0351(16) Uani 1 1 d . . . . .
H19A H 0.586832 0.896215 0.944720 0.053 Uiso 1 1 calc R U . . .
H19B H 0.647444 0.954429 1.059115 0.053 Uiso 1 1 calc R U . . .
H19C H 0.497913 0.925042 1.024941 0.053 Uiso 1 1 calc R U . . .
C21 C -0.0717(6) 0.4690(6) 0.8659(5) 0.0369(16) Uani 1 1 d . . . . .
H21A H -0.060973 0.440565 0.913336 0.055 Uiso 1 1 calc R U . . .
H21B H -0.162517 0.432049 0.832528 0.055 Uiso 1 1 calc R U . . .
H21C H -0.048017 0.548101 0.900398 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4715(6) 0.8012(5) 1.1264(4) 0.0317(15) Uani 1 1 d . . . . .
H20A H 0.405399 0.830201 1.126993 0.047 Uiso 1 1 calc R U . . .
H20B H 0.545848 0.856073 1.178792 0.047 Uiso 1 1 calc R U . . .
H20C H 0.434329 0.734295 1.136841 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0560(6) 0.8772(5) 1.1496(4) 0.0284(14) Uani 1 1 d . . . . .
H4 H 0.024662 0.896134 1.209816 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1032(6) 0.7972(5) 1.1210(4) 0.0347(15) Uani 1 1 d . . . . .
H3 H 0.104370 0.761370 1.161849 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6996(6) 0.8113(5) 0.7326(5) 0.0350(15) Uani 1 1 d . . . . .
H25A H 0.620785 0.793748 0.689963 0.052 Uiso 1 1 calc R U . . .
H25B H 0.775526 0.833942 0.702177 0.052 Uiso 1 1 calc R U . . .
H25C H 0.709528 0.871113 0.796371 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2687(7) 0.3941(6) 0.9879(5) 0.0430(18) Uani 1 1 d . . . . .
H18A H 0.318086 0.453509 1.051583 0.064 Uiso 1 1 calc R U . . .
H18B H 0.232387 0.324469 0.994010 0.064 Uiso 1 1 calc R U . . .
H18C H 0.197876 0.408778 0.966676 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1141(7) 0.3468(6) 0.4770(5) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.040492 0.360102 0.505111 0.077 Uiso 1 1 calc R U . . .
H23B H 0.081861 0.283810 0.412645 0.077 Uiso 1 1 calc R U . . .
H23C H 0.172829 0.411899 0.469413 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0123(7) 0.5066(6) 0.7085(5) 0.0441(18) Uani 1 1 d . . . . .
H22A H -0.000134 0.581491 0.752240 0.066 Uiso 1 1 calc R U . . .
H22B H -0.103527 0.463595 0.676051 0.066 Uiso 1 1 calc R U . . .
H22C H 0.043486 0.508650 0.658879 0.066 Uiso 1 1 calc R U . . .
C24 C 0.0735(8) 0.1960(6) 0.5488(5) 0.065(3) Uani 1 1 d . . . . .
H24A H 0.103981 0.169464 0.591209 0.098 Uiso 1 1 calc R U . . .
H24B H 0.049241 0.140237 0.480817 0.098 Uiso 1 1 calc R U . . .
H24C H -0.002406 0.210527 0.570204 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.301(4) . ?
Er1 O2 2.318(4) . ?
Er1 O9 2.315(4) . ?
Er1 O8 2.352(4) 2_666 ?
Er1 O10 2.390(3) . ?
Er1 O11 2.434(4) . ?
Er1 O13 2.281(4) . ?
Er1 O12 2.306(4) . ?
S1 O3 1.461(4) . ?
S1 O5 1.456(4) . ?
S1 O4 1.459(4) . ?
S1 C8 1.799(5) . ?
S4 O10 1.509(4) . ?
S4 C19 1.779(6) . ?
S4 C20 1.781(6) . ?
S2 O8 1.462(4) . ?
S2 O7 1.428(4) . ?
S2 O6 1.454(4) . ?
S2 C12 1.785(5) . ?
S3 O9 1.509(4) . ?
S3 C17 1.768(6) . ?
S3 C18 1.772(6) . ?
S7 O13 1.536(4) . ?
S7 C26 1.779(6) . ?
S7 C25 1.768(6) . ?
S5 O11 1.524(4) . ?
S5 C21 1.767(6) . ?
S5 C22 1.792(7) . ?
S6 O12 1.517(4) . ?
S6 C23 1.785(8) . ?
S6 C24 1.780(8) . ?
O1 C16 1.285(6) . ?
O2 C14 1.291(6) . ?
N2 N1 1.305(6) . ?
N2 C7 1.352(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.420(6) . ?
C8 C9 1.339(7) . ?
C8 C7 1.455(7) . ?
C16 C15 1.425(7) . ?
C16 C7 1.447(7) . ?
C15 C14 1.428(7) . ?
C15 C10 1.446(7) . ?
C14 C13 1.427(7) . ?
C1 C2 1.393(8) . ?
C1 C6 1.391(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(7) . ?
C11 C10 1.380(7) . ?
C12 C13 1.380(8) . ?
C13 H13 0.9500 . ?
C10 C9 1.461(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(8) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.397(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.398(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.372(8) . ?
C3 H3 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 70.35(13) . . ?
O1 Er1 O9 141.31(13) . . ?
O1 Er1 O8 143.75(13) . 2_666 ?
O1 Er1 O10 70.66(13) . . ?
O1 Er1 O11 73.31(14) . . ?
O1 Er1 O12 96.52(16) . . ?
O2 Er1 O8 73.40(13) . 2_666 ?
O2 Er1 O10 129.41(13) . . ?
O2 Er1 O11 125.90(13) . . ?
O9 Er1 O2 147.89(13) . . ?
O9 Er1 O8 74.73(12) . 2_666 ?
O9 Er1 O10 74.25(12) . . ?
O9 Er1 O11 79.66(13) . . ?
O8 Er1 O10 136.81(13) 2_666 . ?
O8 Er1 O11 131.92(13) 2_666 . ?
O10 Er1 O11 69.57(12) . . ?
O13 Er1 O1 91.47(15) . . ?
O13 Er1 O2 77.87(14) . . ?
O13 Er1 O9 92.97(14) . . ?
O13 Er1 O8 80.22(13) . 2_666 ?
O13 Er1 O10 72.19(13) . . ?
O13 Er1 O11 141.65(13) . . ?
O13 Er1 O12 148.50(14) . . ?
O12 Er1 O2 76.29(15) . . ?
O12 Er1 O9 99.40(15) . . ?
O12 Er1 O8 75.37(14) . 2_666 ?
O12 Er1 O10 139.08(14) . . ?
O12 Er1 O11 69.53(13) . . ?
O3 S1 C8 105.0(2) . . ?
O5 S1 O3 112.2(2) . . ?
O5 S1 O4 113.0(2) . . ?
O5 S1 C8 105.6(2) . . ?
O4 S1 O3 113.7(2) . . ?
O4 S1 C8 106.5(2) . . ?
O10 S4 C19 104.5(3) . . ?
O10 S4 C20 105.2(3) . . ?
C19 S4 C20 97.9(3) . . ?
O8 S2 C12 104.6(2) . . ?
O7 S2 O8 113.8(2) . . ?
O7 S2 O6 113.3(3) . . ?
O7 S2 C12 106.7(2) . . ?
O6 S2 O8 111.8(2) . . ?
O6 S2 C12 105.6(2) . . ?
O9 S3 C17 107.3(3) . . ?
O9 S3 C18 104.7(3) . . ?
C17 S3 C18 98.7(3) . . ?
O13 S7 C26 103.1(3) . . ?
O13 S7 C25 104.2(3) . . ?
C25 S7 C26 99.1(3) . . ?
O11 S5 C21 104.3(3) . . ?
O11 S5 C22 104.8(3) . . ?
C21 S5 C22 97.0(3) . . ?
O12 S6 C23 104.7(3) . . ?
O12 S6 C24 103.5(3) . . ?
C24 S6 C23 98.4(4) . . ?
C16 O1 Er1 142.5(3) . . ?
C14 O2 Er1 139.2(3) . . ?
S3 O9 Er1 145.9(2) . . ?
S2 O8 Er1 149.6(2) . 2_666 ?
S4 O10 Er1 128.4(2) . . ?
S5 O11 Er1 128.8(2) . . ?
S7 O13 Er1 128.9(2) . . ?
N1 N2 C7 120.3(4) . . ?
N2 N1 H1 120.6 . . ?
N2 N1 C1 118.8(4) . . ?
C1 N1 H1 120.6 . . ?
S6 O12 Er1 135.0(2) . . ?
C9 C8 S1 119.2(4) . . ?
C9 C8 C7 119.9(5) . . ?
C7 C8 S1 120.9(4) . . ?
O1 C16 C15 121.7(5) . . ?
O1 C16 C7 117.6(5) . . ?
C15 C16 C7 120.7(5) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 C10 118.4(4) . . ?
C14 C15 C10 119.8(4) . . ?
O2 C14 C15 124.0(5) . . ?
O2 C14 C13 118.6(5) . . ?
C13 C14 C15 117.4(5) . . ?
C2 C1 N1 117.1(5) . . ?
C6 C1 N1 121.2(5) . . ?
C6 C1 C2 121.7(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(5) . . ?
C11 C12 S2 118.4(4) . . ?
C13 C12 S2 118.9(4) . . ?
C13 C12 C11 122.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C15 C10 C9 119.0(5) . . ?
C11 C10 C15 120.7(5) . . ?
C11 C10 C9 120.3(5) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C8 C9 C10 122.6(5) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
N2 C7 C8 116.3(5) . . ?
N2 C7 C16 124.4(5) . . ?
C16 C7 C8 119.3(5) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
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 . . ?
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 . . ?
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 . . ?
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 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 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?

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
Er1 O1 C16 C15 -1.2(9) . . . . ?
Er1 O1 C16 C7 178.3(4) . . . . ?
Er1 O2 C14 C15 7.9(9) . . . . ?
Er1 O2 C14 C13 -173.0(4) . . . . ?
S1 C8 C9 C10 -179.3(4) . . . . ?
S1 C8 C7 N2 2.1(7) . . . . ?
S1 C8 C7 C16 -179.6(4) . . . . ?
S2 C12 C13 C14 -175.0(4) . . . . ?
O1 C16 C15 C14 -1.8(8) . . . . ?
O1 C16 C15 C10 177.8(5) . . . . ?
O1 C16 C7 N2 -2.3(8) . . . . ?
O1 C16 C7 C8 179.6(5) . . . . ?
O3 S1 C8 C9 109.6(4) . . . . ?
O3 S1 C8 C7 -68.4(5) . . . . ?
O5 S1 C8 C9 -9.2(5) . . . . ?
O5 S1 C8 C7 172.8(4) . . . . ?
O4 S1 C8 C9 -129.6(4) . . . . ?
O4 S1 C8 C7 52.5(5) . . . . ?
O2 C14 C13 C12 178.8(5) . . . . ?
O8 S2 C12 C11 157.3(4) . . . . ?
O8 S2 C12 C13 -25.3(5) . . . . ?
N2 N1 C1 C2 172.3(5) . . . . ?
N2 N1 C1 C6 -6.2(8) . . . . ?
O7 S2 O8 Er1 -96.4(5) . . . 2_666 ?
O7 S2 C12 C11 36.4(5) . . . . ?
O7 S2 C12 C13 -146.2(5) . . . . ?
N1 N2 C7 C8 -179.7(5) . . . . ?
N1 N2 C7 C16 2.1(8) . . . . ?
N1 C1 C2 C3 -179.9(5) . . . . ?
N1 C1 C6 C5 179.0(5) . . . . ?
O6 S2 O8 Er1 33.6(5) . . . 2_666 ?
O6 S2 C12 C11 -84.5(5) . . . . ?
O6 S2 C12 C13 92.9(5) . . . . ?
C16 C15 C14 O2 -1.2(8) . . . . ?
C16 C15 C14 C13 179.7(5) . . . . ?
C16 C15 C10 C11 -178.0(5) . . . . ?
C16 C15 C10 C9 2.8(7) . . . . ?
C15 C16 C7 N2 177.3(5) . . . . ?
C15 C16 C7 C8 -0.8(8) . . . . ?
C15 C14 C13 C12 -2.1(8) . . . . ?
C15 C10 C9 C8 -1.3(8) . . . . ?
C14 C15 C10 C11 1.6(8) . . . . ?
C14 C15 C10 C9 -177.6(5) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C1 C6 C5 C4 0.6(8) . . . . ?
C11 C12 C13 C14 2.3(8) . . . . ?
C11 C10 C9 C8 179.5(5) . . . . ?
C12 S2 O8 Er1 147.5(4) . . . 2_666 ?
C12 C11 C10 C15 -1.4(8) . . . . ?
C12 C11 C10 C9 177.8(5) . . . . ?
C10 C15 C14 O2 179.2(5) . . . . ?
C10 C15 C14 C13 0.2(7) . . . . ?
C10 C11 C12 S2 176.8(4) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C9 C8 C7 N2 -175.8(5) . . . . ?
C9 C8 C7 C16 2.4(8) . . . . ?
C7 N2 N1 C1 -179.5(5) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C7 C16 C15 C14 178.7(5) . . . . ?
C7 C16 C15 C10 -1.8(7) . . . . ?
C6 C1 C2 C3 -1.5(9) . . . . ?
C6 C5 C4 C3 -0.8(9) . . . . ?
C5 C4 C3 C2 -0.1(10) . . . . ?
C26 S7 O13 Er1 -151.5(3) . . . . ?
C17 S3 O9 Er1 -5.7(5) . . . . ?
C19 S4 O10 Er1 106.6(3) . . . . ?
C21 S5 O11 Er1 -177.4(3) . . . . ?
C20 S4 O10 Er1 -150.8(3) . . . . ?
C25 S7 O13 Er1 105.4(3) . . . . ?
C18 S3 O9 Er1 -109.9(4) . . . . ?
C23 S6 O12 Er1 -108.8(4) . . . . ?
C22 S5 O11 Er1 -76.0(4) . . . . ?
C24 S6 O12 Er1 148.6(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 303.0 92.0 '2 C2H6OS'
2 0.000 0.500 0.500 11.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fa2
_database_code_depnum_ccdc_archive 'CCDC 2303867'
loop_
_audit_author_name
_audit_author_address
'yunlong chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2546(8)
_cell_length_b                   14.4042(9)
_cell_length_c                   15.0132(9)
_cell_angle_alpha                113.027(3)
_cell_angle_beta                 90.449(4)
_cell_angle_gamma                111.806(4)
_cell_volume                     2046.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      60.75
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           3.0
_diffrn_source_power             0.20955
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7724
_reflns_number_total             9428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.105
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2303869'
loop_
_audit_author_name
_audit_author_address
'yunlong chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H78 Gd2 N4 O26 S14'
_chemical_formula_sum            'C56 H90 Gd2 N4 O28 S16'
_chemical_formula_weight         2094.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2789(8)
_cell_length_b                   14.5397(11)
_cell_length_c                   15.0454(11)
_cell_angle_alpha                113.012(3)
_cell_angle_beta                 90.218(3)
_cell_angle_gamma                111.884(2)
_cell_volume                     2074.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7285
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8463.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_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       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7601
_reflns_number_total             9543
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.016
_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)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_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), C9(H9), C2(H2), C11(H11), C6(H6), C4(H4), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20A,
 H20B,H20C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.62747(2) 0.44381(2) 0.72233(2) 0.00900(6) Uani 1 1 d . . . . .
S1 S 0.85964(8) 0.04718(7) 0.78453(7) 0.01087(19) Uani 1 1 d . . . . .
S5 S 0.47442(9) 0.22502(8) 0.48482(7) 0.0134(2) Uani 1 1 d . . . . .
S2 S 0.58011(9) 0.40134(8) 1.19733(7) 0.0146(2) Uani 1 1 d . . . . .
S3 S 0.62519(9) 0.61936(8) 0.59924(8) 0.0174(2) Uani 1 1 d . . . . .
S6 S 0.31103(9) 0.30616(9) 0.74977(7) 0.0173(2) Uani 1 1 d . . . . .
S4 S 0.97231(10) 0.55648(9) 0.71901(8) 0.0225(2) Uani 1 1 d . . . . .
S7 S 0.80366(11) 0.68347(10) 0.94418(9) 0.0323(3) Uani 1 1 d . . . . .
O11 O 0.5980(2) 0.3012(2) 0.56054(19) 0.0136(6) Uani 1 1 d . . . . .
O1 O 0.6990(3) 0.3160(2) 0.7351(2) 0.0186(6) Uani 1 1 d . . . . .
O8 O 0.4741(2) 0.4359(2) 1.19522(19) 0.0147(6) Uani 1 1 d . . . . .
O9 O 0.5952(3) 0.5152(2) 0.6121(2) 0.0199(6) Uani 1 1 d . . . . .
O5 O 0.8444(3) 0.0043(2) 0.8587(2) 0.0169(6) Uani 1 1 d . . . . .
O12 O 0.4108(2) 0.3175(2) 0.6824(2) 0.0169(6) Uani 1 1 d . . . . .
O4 O 0.7872(2) -0.0355(2) 0.6883(2) 0.0165(6) Uani 1 1 d . . . . .
O3 O 0.9946(2) 0.1091(2) 0.7838(2) 0.0155(6) Uani 1 1 d . . . . .
O2 O 0.5893(3) 0.4252(2) 0.8697(2) 0.0187(6) Uani 1 1 d . . . . .
O10 O 0.8360(3) 0.4764(2) 0.6625(2) 0.0216(7) Uani 1 1 d . . . . .
O7 O 0.5440(3) 0.3082(3) 1.2201(2) 0.0332(8) Uani 1 1 d . . . . .
O6 O 0.6998(3) 0.4913(3) 1.2579(2) 0.0269(7) Uani 1 1 d . . . . .
O13 O 0.7945(3) 0.6005(3) 0.8413(2) 0.0302(8) Uani 1 1 d . . . . .
N2 N 0.8158(3) 0.1673(3) 0.6746(2) 0.0131(7) Uani 1 1 d . . . . .
N1 N 0.8035(3) 0.2080(3) 0.6123(2) 0.0147(7) Uani 1 1 d . . . . .
H1 H 0.765656 0.253819 0.625656 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5832(4) 0.4051(3) 1.0176(3) 0.0142(8) Uani 1 1 d . . . . .
H13 H 0.541688 0.453850 1.042036 0.017 Uiso 1 1 calc R U . . .
C14 C 0.6157(4) 0.3802(3) 0.9218(3) 0.0134(8) Uani 1 1 d . . . . .
C12 C 0.6112(3) 0.3592(3) 1.0749(3) 0.0118(8) Uani 1 1 d . . . . .
C16 C 0.7138(3) 0.2748(3) 0.7928(3) 0.0120(8) Uani 1 1 d . . . . .
C15 C 0.6766(3) 0.3041(3) 0.8870(3) 0.0110(7) Uani 1 1 d . . . . .
C9 C 0.7555(3) 0.1756(3) 0.9125(3) 0.0116(8) Uani 1 1 d . . . . .
H9 H 0.768473 0.142526 0.952946 0.014 Uiso 1 1 calc R U . . .
C8 C 0.7892(3) 0.1460(3) 0.8231(3) 0.0105(7) Uani 1 1 d . . . . .
C7 C 0.7728(3) 0.1960(3) 0.7594(3) 0.0119(8) Uani 1 1 d . . . . .
C10 C 0.7003(3) 0.2557(3) 0.9494(3) 0.0114(8) Uani 1 1 d . . . . .
C2 C 0.8507(4) 0.2313(3) 0.4654(3) 0.0195(9) Uani 1 1 d . . . . .
H2 H 0.819359 0.287264 0.485027 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6689(3) 0.2844(3) 1.0422(3) 0.0118(8) Uani 1 1 d . . . . .
H11 H 0.686249 0.253707 1.083398 0.014 Uiso 1 1 calc R U . . .
C22 C 0.4315(4) 0.0967(3) 0.4898(3) 0.0237(10) Uani 1 1 d . . . . .
H22A H 0.504308 0.074692 0.478152 0.035 Uiso 1 1 calc R U . . .
H22B H 0.355472 0.041612 0.439372 0.035 Uiso 1 1 calc R U . . .
H22C H 0.411055 0.102993 0.554625 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7396(4) 0.7281(3) 0.7052(3) 0.0230(9) Uani 1 1 d . . . . .
H17A H 0.697320 0.738287 0.762958 0.035 Uiso 1 1 calc R U . . .
H17B H 0.771575 0.795704 0.695875 0.035 Uiso 1 1 calc R U . . .
H17C H 0.812509 0.709745 0.714688 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2996(4) 0.1899(4) 0.7678(4) 0.0257(10) Uani 1 1 d . . . . .
H23A H 0.290677 0.130108 0.704387 0.039 Uiso 1 1 calc R U . . .
H23B H 0.223731 0.166894 0.798027 0.039 Uiso 1 1 calc R U . . .
H23C H 0.378237 0.208295 0.810861 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5265(4) 0.1918(4) 0.3692(3) 0.0211(9) Uani 1 1 d . . . . .
H21A H 0.557257 0.256320 0.354943 0.032 Uiso 1 1 calc R U . . .
H21B H 0.453787 0.132413 0.317931 0.032 Uiso 1 1 calc R U . . .
H21C H 0.597246 0.168543 0.371050 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7309(4) 0.6159(4) 0.5122(4) 0.0315(11) Uani 1 1 d . . . . .
H18A H 0.798708 0.596190 0.530015 0.047 Uiso 1 1 calc R U . . .
H18B H 0.770868 0.688031 0.511543 0.047 Uiso 1 1 calc R U . . .
H18C H 0.681430 0.561393 0.446971 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8985(3) 0.0957(3) 0.4962(3) 0.0160(8) Uani 1 1 d . . . . .
H6 H 0.898122 0.058724 0.536179 0.019 Uiso 1 1 calc R U . . .
C4 C 0.9454(4) 0.1222(4) 0.3496(3) 0.0229(9) Uani 1 1 d . . . . .
H4 H 0.978393 0.103939 0.290037 0.028 Uiso 1 1 calc R U . . .
C1 C 0.8515(3) 0.1772(3) 0.5246(3) 0.0143(8) Uani 1 1 d . . . . .
C3 C 0.8966(4) 0.2016(4) 0.3777(3) 0.0274(10) Uani 1 1 d . . . . .
H3 H 0.894399 0.236476 0.336250 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9460(4) 0.0691(3) 0.4088(3) 0.0167(8) Uani 1 1 d . . . . .
H5 H 0.979122 0.014219 0.389317 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1611(4) 0.2478(4) 0.6690(3) 0.0250(10) Uani 1 1 d . . . . .
H24A H 0.152620 0.302921 0.650548 0.037 Uiso 1 1 calc R U . . .
H24B H 0.089305 0.222693 0.702050 0.037 Uiso 1 1 calc R U . . .
H24C H 0.158857 0.185649 0.610070 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8870(5) 0.6530(4) 1.0234(4) 0.0393(13) Uani 1 1 d . . . . .
H25A H 0.828381 0.585923 1.027570 0.059 Uiso 1 1 calc R U . . .
H25B H 0.915637 0.713691 1.088905 0.059 Uiso 1 1 calc R U . . .
H25C H 0.962699 0.642701 0.996872 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0758(4) 0.5322(4) 0.6321(3) 0.0266(10) Uani 1 1 d . . . . .
H20A H 1.050209 0.453246 0.595934 0.040 Uiso 1 1 calc R U . . .
H20B H 1.165756 0.566682 0.666267 0.040 Uiso 1 1 calc R U . . .
H20C H 1.068535 0.563249 0.586119 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0138(4) 0.4945(4) 0.7908(4) 0.0327(12) Uani 1 1 d . . . . .
H19A H 0.961072 0.496666 0.842597 0.049 Uiso 1 1 calc R U . . .
H19B H 1.105960 0.534891 0.820526 0.049 Uiso 1 1 calc R U . . .
H19C H 0.997020 0.418326 0.748258 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9284(6) 0.8061(5) 0.9525(4) 0.0547(17) Uani 1 1 d . . . . .
H26A H 1.001233 0.790815 0.925230 0.082 Uiso 1 1 calc R U . . .
H26B H 0.957833 0.858951 1.021409 0.082 Uiso 1 1 calc R U . . .
H26C H 0.895118 0.836430 0.915418 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O11 2.423(3) . ?
Gd1 O1 2.353(3) . ?
Gd1 O8 2.391(3) 2_667 ?
Gd1 O9 2.363(3) . ?
Gd1 O12 2.342(3) . ?
Gd1 O2 2.360(3) . ?
Gd1 O10 2.467(3) . ?
Gd1 O13 2.352(3) . ?
S1 O5 1.459(3) . ?
S1 O4 1.451(3) . ?
S1 O3 1.454(3) . ?
S1 C8 1.798(4) . ?
S5 O11 1.523(3) . ?
S5 C22 1.777(4) . ?
S5 C21 1.780(4) . ?
S2 O8 1.464(3) . ?
S2 O7 1.438(3) . ?
S2 O6 1.451(3) . ?
S2 C12 1.782(4) . ?
S3 O9 1.514(3) . ?
S3 C17 1.788(4) . ?
S3 C18 1.773(5) . ?
S6 O12 1.524(3) . ?
S6 C23 1.774(4) . ?
S6 C24 1.778(4) . ?
S4 O10 1.524(3) . ?
S4 C20 1.776(5) . ?
S4 C19 1.809(5) . ?
S7 O13 1.518(3) . ?
S7 C25 1.793(5) . ?
S7 C26 1.768(6) . ?
O1 C16 1.273(4) . ?
O2 C14 1.293(4) . ?
N2 N1 1.321(4) . ?
N2 C7 1.333(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(6) . ?
C13 C12 1.376(5) . ?
C14 C15 1.445(5) . ?
C12 C11 1.400(5) . ?
C16 C15 1.426(5) . ?
C16 C7 1.460(5) . ?
C15 C10 1.449(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.346(5) . ?
C9 C10 1.446(5) . ?
C8 C7 1.458(5) . ?
C10 C11 1.382(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.401(6) . ?
C2 C3 1.386(6) . ?
C11 H11 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C1 1.394(5) . ?
C6 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(6) . ?
C4 C5 1.389(6) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Gd1 O10 69.97(9) . . ?
O1 Gd1 O11 70.47(9) . . ?
O1 Gd1 O8 142.92(9) . 2_667 ?
O1 Gd1 O9 142.04(10) . . ?
O1 Gd1 O2 69.00(9) . . ?
O1 Gd1 O10 73.57(10) . . ?
O8 Gd1 O11 137.53(8) 2_667 . ?
O8 Gd1 O10 131.95(10) 2_667 . ?
O9 Gd1 O11 74.91(9) . . ?
O9 Gd1 O8 74.79(9) . 2_667 ?
O9 Gd1 O10 80.43(10) . . ?
O12 Gd1 O11 72.49(9) . . ?
O12 Gd1 O1 91.14(10) . . ?
O12 Gd1 O8 80.10(9) . 2_667 ?
O12 Gd1 O9 92.97(10) . . ?
O12 Gd1 O2 77.20(10) . . ?
O12 Gd1 O10 142.33(10) . . ?
O12 Gd1 O13 147.72(10) . . ?
O2 Gd1 O11 128.03(9) . . ?
O2 Gd1 O8 73.92(9) . 2_667 ?
O2 Gd1 O9 148.37(9) . . ?
O2 Gd1 O10 125.17(9) . . ?
O13 Gd1 O11 139.48(10) . . ?
O13 Gd1 O1 96.52(11) . . ?
O13 Gd1 O8 74.93(10) . 2_667 ?
O13 Gd1 O9 99.78(11) . . ?
O13 Gd1 O2 76.46(11) . . ?
O13 Gd1 O10 69.54(10) . . ?
O5 S1 C8 105.13(17) . . ?
O4 S1 O5 112.78(17) . . ?
O4 S1 O3 113.46(17) . . ?
O4 S1 C8 106.76(16) . . ?
O3 S1 O5 112.92(16) . . ?
O3 S1 C8 104.89(16) . . ?
O11 S5 C22 104.71(17) . . ?
O11 S5 C21 105.27(17) . . ?
C22 S5 C21 98.2(2) . . ?
O8 S2 C12 104.69(16) . . ?
O7 S2 O8 112.76(18) . . ?
O7 S2 O6 113.2(2) . . ?
O7 S2 C12 107.15(19) . . ?
O6 S2 O8 112.54(17) . . ?
O6 S2 C12 105.75(18) . . ?
O9 S3 C17 106.51(18) . . ?
O9 S3 C18 104.8(2) . . ?
C18 S3 C17 98.5(2) . . ?
O12 S6 C23 104.36(19) . . ?
O12 S6 C24 103.04(19) . . ?
C23 S6 C24 99.0(2) . . ?
O10 S4 C20 104.61(19) . . ?
O10 S4 C19 104.8(2) . . ?
C20 S4 C19 97.3(2) . . ?
O13 S7 C25 104.9(2) . . ?
O13 S7 C26 103.8(3) . . ?
C26 S7 C25 99.6(3) . . ?
S5 O11 Gd1 129.09(14) . . ?
C16 O1 Gd1 142.7(3) . . ?
S2 O8 Gd1 148.57(16) . 2_667 ?
S3 O9 Gd1 144.33(17) . . ?
S6 O12 Gd1 128.46(16) . . ?
C14 O2 Gd1 140.6(2) . . ?
S4 O10 Gd1 128.84(17) . . ?
S7 O13 Gd1 135.44(18) . . ?
N1 N2 C7 120.7(3) . . ?
N2 N1 H1 120.5 . . ?
N2 N1 C1 119.1(3) . . ?
C1 N1 H1 120.5 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
O2 C14 C13 119.6(3) . . ?
O2 C14 C15 122.8(4) . . ?
C13 C14 C15 117.6(3) . . ?
C13 C12 S2 118.8(3) . . ?
C13 C12 C11 122.4(4) . . ?
C11 C12 S2 118.7(3) . . ?
O1 C16 C15 122.5(3) . . ?
O1 C16 C7 117.3(3) . . ?
C15 C16 C7 120.3(3) . . ?
C14 C15 C10 119.3(3) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 C10 118.9(3) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C8 S1 119.3(3) . . ?
C9 C8 C7 120.4(3) . . ?
C7 C8 S1 120.3(3) . . ?
N2 C7 C16 124.6(3) . . ?
N2 C7 C8 116.8(3) . . ?
C8 C7 C16 118.6(3) . . ?
C9 C10 C15 119.1(3) . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 C9 120.4(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C1 119.3(4) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C1 C2 117.7(3) . . ?
C6 C1 N1 121.7(4) . . ?
C6 C1 C2 120.6(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
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 . . ?
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 . . ?
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 . . ?
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 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_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
Gd1 O1 C16 C15 2.1(6) . . . . ?
Gd1 O1 C16 C7 -177.0(3) . . . . ?
Gd1 O2 C14 C13 171.4(3) . . . . ?
Gd1 O2 C14 C15 -9.2(6) . . . . ?
S1 C8 C7 N2 -2.0(5) . . . . ?
S1 C8 C7 C16 179.2(3) . . . . ?
S2 C12 C11 C10 -176.4(3) . . . . ?
O1 C16 C15 C14 2.0(6) . . . . ?
O1 C16 C15 C10 -178.2(3) . . . . ?
O1 C16 C7 N2 2.3(6) . . . . ?
O1 C16 C7 C8 -179.0(3) . . . . ?
O8 S2 C12 C13 27.3(3) . . . . ?
O8 S2 C12 C11 -155.7(3) . . . . ?
O5 S1 C8 C9 9.6(3) . . . . ?
O5 S1 C8 C7 -172.4(3) . . . . ?
O4 S1 C8 C9 129.6(3) . . . . ?
O4 S1 C8 C7 -52.4(3) . . . . ?
O3 S1 C8 C9 -109.7(3) . . . . ?
O3 S1 C8 C7 68.3(3) . . . . ?
O2 C14 C15 C16 1.1(6) . . . . ?
O2 C14 C15 C10 -178.7(3) . . . . ?
O7 S2 O8 Gd1 97.9(3) . . . 2_667 ?
O7 S2 C12 C13 147.3(3) . . . . ?
O7 S2 C12 C11 -35.7(3) . . . . ?
O6 S2 O8 Gd1 -31.6(4) . . . 2_667 ?
O6 S2 C12 C13 -91.8(3) . . . . ?
O6 S2 C12 C11 85.3(3) . . . . ?
N2 N1 C1 C2 -172.7(3) . . . . ?
N2 N1 C1 C6 7.4(5) . . . . ?
N1 N2 C7 C16 -2.0(5) . . . . ?
N1 N2 C7 C8 179.3(3) . . . . ?
C13 C14 C15 C16 -179.4(3) . . . . ?
C13 C14 C15 C10 0.8(5) . . . . ?
C13 C12 C11 C10 0.6(6) . . . . ?
C14 C13 C12 S2 175.1(3) . . . . ?
C14 C13 C12 C11 -1.8(6) . . . . ?
C14 C15 C10 C9 177.1(3) . . . . ?
C14 C15 C10 C11 -2.0(5) . . . . ?
C12 S2 O8 Gd1 -145.9(3) . . . 2_667 ?
C12 C13 C14 O2 -179.4(3) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C16 C15 C10 C9 -2.7(5) . . . . ?
C16 C15 C10 C11 178.2(3) . . . . ?
C15 C16 C7 N2 -176.9(3) . . . . ?
C15 C16 C7 C8 1.8(5) . . . . ?
C15 C10 C11 C12 1.4(5) . . . . ?
C9 C8 C7 N2 176.0(3) . . . . ?
C9 C8 C7 C16 -2.8(5) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
C8 C9 C10 C15 1.8(5) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C7 N2 N1 C1 179.1(3) . . . . ?
C7 C16 C15 C14 -178.8(3) . . . . ?
C7 C16 C15 C10 0.9(5) . . . . ?
C10 C9 C8 S1 179.0(3) . . . . ?
C10 C9 C8 C7 1.0(5) . . . . ?
C22 S5 O11 Gd1 -104.9(2) . . . . ?
C17 S3 O9 Gd1 7.3(4) . . . . ?
C23 S6 O12 Gd1 -104.5(2) . . . . ?
C21 S5 O11 Gd1 152.1(2) . . . . ?
C18 S3 O9 Gd1 111.0(3) . . . . ?
C1 C2 C3 C4 -1.6(7) . . . . ?
C1 C6 C5 C4 -0.7(6) . . . . ?
C3 C2 C1 N1 -179.4(4) . . . . ?
C3 C2 C1 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C5 C6 C1 N1 -179.5(3) . . . . ?
C5 C6 C1 C2 0.6(5) . . . . ?
C5 C4 C3 C2 1.5(7) . . . . ?
C24 S6 O12 Gd1 152.5(2) . . . . ?
C25 S7 O13 Gd1 107.7(3) . . . . ?
C20 S4 O10 Gd1 177.5(2) . . . . ?
C19 S4 O10 Gd1 75.7(3) . . . . ?
C26 S7 O13 Gd1 -148.3(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 301.3 85.9 '2 C2H6SO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
