# 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 
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data_JXUST-40
_database_code_depnum_ccdc_archive 'CCDC 2308834'
loop_
_audit_author_name
_audit_author_address
'Jin-Jin Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_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         'C78 H52 Gd4 N10 O28 S3'
_chemical_formula_sum            'C78 H52 Gd4 N10 O28 S3'
_chemical_formula_weight         2302.47
_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      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                   10.9770(6)
_cell_length_b                   11.9536(7)
_cell_length_c                   15.8824(10)
_cell_angle_alpha                73.776(2)
_cell_angle_beta                 70.816(2)
_cell_angle_gamma                86.974(2)
_cell_volume                     1888.14(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6921
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      54.958
_cell_measurement_theta_min      5.658
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8625.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23531
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4871
_reflns_number_total             6575
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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         1.148
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     640
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+3.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N7-C33 = N3-C1I
 1.345 with sigma of 0.01
 S2-N7 = S2-N3
 1.6 with sigma of 0.01
 O6-C21 \\sim O6A-C21 \\sim O5A-C21 \\sim O5-C21
 with sigma of 0.02
 C1F-C1J \\sim C1J-C1H
 with sigma of 0.02
 O14-C37 \\sim O14-C37A
 with sigma of 0.02
 N4-C37 \\sim N4A-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.02
 O16-C1A \\sim O15-C1A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 N4-C38 \\sim N4A-C38A
 with sigma of 0.02
 N4-C39 \\sim N4A-C39A
 with sigma of 0.02
 O14-N4 \\sim O14-N4A
 with sigma of 0.04
 Gd1-O11 \\sim Gd1A-O11
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C28-C32 \\sim C32-C30
 with sigma of 0.02
 C33-S2 \\sim S2-C1I
 with sigma of 0.02
 Gd1-O1 \\sim Gd1A-O1
 with sigma of 0.02
 Gd1-O12 \\sim Gd1A-O12
 with sigma of 0.02
 Gd1-O14 \\sim Gd1A-O14
 with sigma of 0.02
 O12_$3-C1B \\sim O17-C1B
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 N5-C35 \\sim N5-C35A \\sim N5-C36A \\sim N5-C36
 with sigma of 0.02
2. Restrained planarity
 O14, C37A, N4A, C38A, C39A
 with sigma of 0.1
 C37, O14, N4, C38, C39
 with sigma of 0.1
 C33, N7, S2, N3, C1I
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C1G \\sim C1J \\sim C1I \\sim C33 \\sim C32 \\sim C31 \\sim C1K \\sim C29 \\sim
C30 \\sim C25 \\sim C24 \\sim C26 \\sim C27 \\sim C28 \\sim C23 \\sim O10 \\sim
O9 \\sim O11 \\sim C1A \\sim O15 \\sim O16 \\sim C1F \\sim C1E \\sim C7 \\sim
C1D \\sim C1C \\sim C1H \\sim C1B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O15 \\sim C1A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
N4 \\sim C37 \\sim C38 \\sim C39 \\sim N4A \\sim C37A \\sim C38A \\sim C39A:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C30 \\sim C28 \\sim C27 \\sim C25 \\sim C29 \\sim C26: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
O11 \\sim C24: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C1J \\sim C31 \\sim C1I \\sim C1K \\sim C33: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
Gd1 \\sim Gd1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C34 \\sim N5 \\sim C35 \\sim C35A \\sim C36A \\sim C36: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
C21 \\sim O6A \\sim O6 \\sim O5A \\sim O5: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O15) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C1E)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1E) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1E) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1F)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1G) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) = Uanis(C29)
Uanis(C36) = Uanis(C36A)
Uanis(C35) = Uanis(C35A)
Uanis(C1B) = Uanis(C24)
Uanis(Gd1) = Uanis(Gd1A)
Uanis(O17) = Uanis(O11)
Uanis(C1E) = Uanis(C1B)
4. Others
 Sof(Gd1A)=1-FVAR(1)
 Sof(Gd1)=FVAR(1)
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 FVAR(2)
 Sof(O6A)=Sof(O5A)=1-FVAR(3)
 Sof(O5)=Sof(O6)=FVAR(3)
 Sof(N4A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(4)
 Sof(N4)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(4)
 Fixed Sof: O9(0.5) O10(0.5) O11(0.5) C23(0.5) C24(0.5) C26(0.5) H26(0.5)
 C27(0.5) C28(0.5) H28(0.5) C29(0.5) C30(0.5) H30(0.5) C25(0.5) C32(0.5)
 C31(0.5) H31(0.5) C1K(0.5) H1K(0.5) C1J(0.5) C1I(0.5) C33(0.5) S2(0.5)
 O15(0.5) O16(0.5) O17(0.5) N3(0.5) N7(0.5) C1A(0.5) C1B(0.5) C1G(0.5) C1H(0.5)
 H1H(0.5) C1C(0.5) C1D(0.5) H1D(0.5) C1E(0.5) C1F(0.5) H1F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C10(H10), C11(H11), C16(H16), C18(H18), C20(H20),
 C26(H26), C28(H28), C30(H30), C31(H31), C1K(H1K), C34(H34), C1H(H1H), C1D(H1D),
  C1F(H1F), C37(H37), C37A(H37A)
5.b Fitted hexagon refined as free rotating group:
 C26(C27,C28,C29,C30,C25), C32(C31,C1K,C1J,C1I,C33), C1G(C1H,C1C,C1D,C1E,C1F)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C38A(H38D,H38E,H38F),
 C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.05998(4) 0.34569(11) 0.95499(3) 0.0226(2) Uani 0.902(3) 1 d D U P A 1
Gd2 Gd -0.48250(3) 0.36728(3) 0.66783(2) 0.01947(9) Uani 1 1 d . . . . .
S1 S 0.4680(2) 0.10235(19) 0.40638(13) 0.0505(6) Uani 1 1 d . . . . .
O1 O 0.1105(4) 0.3055(5) 0.8144(3) 0.0524(15) Uani 1 1 d D . . . .
O2 O 0.2984(4) 0.3389(4) 0.7031(3) 0.0365(12) Uani 1 1 d . . . . .
O3 O -0.2962(4) 0.3090(5) 0.7206(3) 0.0415(13) Uani 1 1 d . . . . .
O4 O -0.2616(4) 0.4041(4) 0.5761(3) 0.0410(13) Uani 1 1 d . . . . .
O5 O 0.2740(8) 0.379(2) -0.0788(12) 0.027(3) Uani 0.59(5) 1 d D U P B 1
O6 O 0.4625(18) 0.413(2) -0.1899(8) 0.023(3) Uani 0.59(5) 1 d D U P B 1
O7 O 0.8661(4) 0.4010(5) -0.0883(3) 0.0518(15) Uani 1 1 d . . . . .
O8 O 0.8436(4) 0.2609(4) 0.0389(3) 0.0404(13) Uani 1 1 d . . . . .
O9 O 0.473(2) 0.6765(16) 0.4740(17) 0.018(4) Uani 0.5 1 d . U P A -1
O10 O 0.469(3) 0.547(3) 0.609(2) 0.027(6) Uani 0.5 1 d . U P A -1
O11 O 0.0815(17) 0.5576(12) 0.9001(14) 0.031(2) Uani 0.5 1 d . U P A -1
O12 O 0.0462(4) 0.3195(5) 1.1113(3) 0.0500(15) Uani 1 1 d D . . . .
O13 O -0.5149(5) 0.1645(4) 0.7103(4) 0.0464(13) Uani 1 1 d . . . . .
O14 O 0.1069(6) 0.1443(6) 1.0102(5) 0.0765(19) Uani 1 1 d D U . . .
N1 N 0.4822(5) 0.1679(5) 0.2997(4) 0.0399(15) Uani 1 1 d . . . . .
N2 N 0.3480(5) 0.1654(5) 0.4611(4) 0.0351(14) Uani 1 1 d . . . . .
N5 N -0.6809(6) 0.0355(6) 0.7483(5) 0.0527(17) Uani 1 1 d D U . . .
C1 C 0.1785(6) 0.3235(6) 0.7314(4) 0.0266(15) Uani 1 1 d . U . . .
C2 C -0.2200(6) 0.3516(6) 0.6399(4) 0.0253(15) Uani 1 1 d . . . . .
C3 C 0.1144(5) 0.3248(6) 0.6615(4) 0.0248(14) Uani 1 1 d . U . . .
C4 C -0.0202(6) 0.3323(5) 0.6855(4) 0.0261(15) Uani 1 1 d . U . . .
H4 H -0.070118 0.331956 0.745550 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0772(5) 0.3402(6) 0.6187(4) 0.0246(14) Uani 1 1 d . . . . .
C6 C -0.0037(5) 0.3369(6) 0.5295(4) 0.0285(15) Uani 1 1 d . . . . .
H6 H -0.043182 0.343558 0.484828 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1279(6) 0.3239(5) 0.5072(4) 0.0238(14) Uani 1 1 d . . . . .
C8 C 0.1864(5) 0.3217(5) 0.5727(4) 0.0250(15) Uani 1 1 d . . . . .
H8 H 0.275657 0.317997 0.556628 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2056(5) 0.3184(5) 0.4125(4) 0.0229(14) Uani 1 1 d . . . . .
C10 C 0.1792(6) 0.3834(5) 0.3350(4) 0.0265(15) Uani 1 1 d . . . . .
H10 H 0.107422 0.429262 0.343213 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2545(5) 0.3850(6) 0.2433(4) 0.0267(15) Uani 1 1 d . . . . .
H11 H 0.230451 0.432115 0.194428 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3614(5) 0.3200(5) 0.2236(4) 0.0225(14) Uani 1 1 d . . . . .
C13 C 0.3890(6) 0.2453(5) 0.3029(4) 0.0247(14) Uani 1 1 d . . . . .
C14 C 0.3115(5) 0.2438(5) 0.3953(4) 0.0227(14) Uani 1 1 d . . . . .
C15 C 0.4423(5) 0.3283(6) 0.1277(4) 0.0238(14) Uani 1 1 d . . . . .
C16 C 0.3874(6) 0.3479(5) 0.0585(4) 0.0247(14) Uani 1 1 d . . . . .
H16 H 0.298163 0.352281 0.074205 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4608(5) 0.3614(5) -0.0342(4) 0.0230(14) Uani 1 1 d . . . . .
C18 C 0.5940(5) 0.3567(5) -0.0582(4) 0.0245(14) Uani 1 1 d . . . . .
H18 H 0.644698 0.367601 -0.119894 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6512(5) 0.3357(5) 0.0109(4) 0.0224(14) Uani 1 1 d . . . . .
C20 C 0.5766(5) 0.3201(5) 0.1031(4) 0.0263(15) Uani 1 1 d . . . . .
H20 H 0.615792 0.304098 0.148637 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3953(5) 0.3763(5) -0.1055(4) 0.0236(14) Uani 1 1 d D U . . .
C22 C 0.7951(6) 0.3319(6) -0.0151(4) 0.0272(15) Uani 1 1 d . U . . .
C23 C 0.430(2) 0.635(3) 0.5580(16) 0.019(4) Uani 0.5 1 d . U P A -1
C24 C 0.048(2) 0.6424(14) 0.8523(16) 0.0234(17) Uani 0.5 1 d . U P A -1
C26 C 0.2402(13) 0.6372(11) 0.7040(10) 0.0185(16) Uani 0.5 1 d G U P A -1
H26 H 0.277661 0.576307 0.736662 0.022 Uiso 0.5 1 calc R U P A -1
C27 C 0.2999(11) 0.6856(11) 0.6093(10) 0.0184(16) Uani 0.5 1 d G U P A -1
C28 C 0.2439(12) 0.7766(11) 0.5605(8) 0.0184(16) Uani 0.5 1 d DG U P A -1
H28 H 0.283853 0.808927 0.497144 0.022 Uiso 0.5 1 calc R U P A -1
C29 C 0.1284(11) 0.8192(10) 0.6064(7) 0.0184(15) Uani 0.5 1 d G U P A -1
C30 C 0.0687(11) 0.7708(10) 0.7011(7) 0.0186(16) Uani 0.5 1 d DG U P A -1
H30 H -0.008622 0.799312 0.731810 0.022 Uiso 0.5 1 calc R U P A -1
C25 C 0.1246(13) 0.6798(11) 0.7499(7) 0.0184(16) Uani 0.5 1 d G U P A -1
C32 C 0.0515(13) 0.9034(12) 0.5546(8) 0.0184(15) Uani 0.5 1 d DG U P A -1
C31 C 0.0990(13) 0.9409(12) 0.4582(8) 0.038(3) Uani 0.5 1 d G U P A -1
H31 H 0.171658 0.907928 0.426007 0.045 Uiso 0.5 1 calc R U P A -1
C1K C 0.0379(13) 1.0277(13) 0.4101(7) 0.041(3) Uani 0.5 1 d G U P A -1
H1K H 0.069683 1.052802 0.345589 0.049 Uiso 0.5 1 calc R U P A -1
C1J C -0.0707(13) 1.0770(13) 0.4582(8) 0.036(3) Uani 0.5 1 d DG U P A -1
C1I C -0.1182(13) 1.0395(13) 0.5546(8) 0.041(3) Uani 0.5 1 d DG U P A -1
C33 C -0.0571(13) 0.9527(12) 0.6028(7) 0.040(3) Uani 0.5 1 d DG U P A -1
C34 C -0.5967(7) 0.1172(7) 0.6898(6) 0.0475(18) Uani 1 1 d . U . . .
H34 H -0.597090 0.142213 0.628954 0.057 Uiso 1 1 calc R U . . .
C35 C -0.772(2) 0.002(3) 0.708(2) 0.063(3) Uani 0.46(4) 1 d D U P C 1
H35A H -0.751110 0.048135 0.644361 0.094 Uiso 0.46(4) 1 calc R U P C 1
H35B H -0.858114 0.016501 0.742238 0.094 Uiso 0.46(4) 1 calc R U P C 1
H35C H -0.764805 -0.078763 0.710539 0.094 Uiso 0.46(4) 1 calc R U P C 1
C36 C -0.713(3) 0.004(2) 0.8470(9) 0.062(3) Uani 0.46(4) 1 d D U P C 1
H36A H -0.657553 0.048623 0.863041 0.093 Uiso 0.46(4) 1 calc R U P C 1
H36B H -0.701091 -0.077267 0.869721 0.093 Uiso 0.46(4) 1 calc R U P C 1
H36C H -0.801154 0.021249 0.874501 0.093 Uiso 0.46(4) 1 calc R U P C 1
Gd1A Gd 0.0548(4) 0.2918(8) 0.9597(3) 0.0226(2) Uani 0.098(3) 1 d D U P A 2
S2 S -0.2312(6) 1.0201(5) 0.7121(3) 0.105(3) Uani 0.5 1 d D . P A -1
O15 O -0.461(2) 1.3463(17) 0.5238(15) 0.024(4) Uani 0.5 1 d D U P A -1
O16 O -0.481(3) 1.437(2) 0.388(2) 0.020(4) Uani 0.5 1 d D U P A -1
O17 O -0.1018(17) 1.4769(12) 0.1033(14) 0.031(2) Uani 0.5 1 d D . P A -1
N3 N -0.2194(11) 1.0879(12) 0.6067(6) 0.066(5) Uani 0.5 1 d D . P A -1
N7 N -0.1127(11) 0.9362(11) 0.6954(7) 0.079(5) Uani 0.5 1 d D . P A -1
C1A C -0.413(3) 1.377(3) 0.4350(15) 0.024(4) Uani 0.5 1 d D U P A -1
C1B C -0.0511(18) 1.3866(13) 0.1494(17) 0.0234(17) Uani 0.5 1 d D U P A -1
C1G C -0.1205(11) 1.2027(9) 0.3963(7) 0.024(3) Uani 0.5 1 d G U P A -1
C1H C -0.0560(10) 1.2504(10) 0.3021(7) 0.022(3) Uani 0.5 1 d DG U P A -1
H1H H 0.023318 1.222725 0.273900 0.026 Uiso 0.5 1 calc R U P A -1
C1C C -0.1102(12) 1.3395(10) 0.2502(8) 0.019(3) Uani 0.5 1 d G U P A -1
C1D C -0.2288(13) 1.3809(11) 0.2924(10) 0.023(3) Uani 0.5 1 d G U P A -1
H1D H -0.264969 1.440473 0.257672 0.028 Uiso 0.5 1 calc R U P A -1
C1E C -0.2932(11) 1.3331(11) 0.3865(11) 0.0234(17) Uani 0.5 1 d G U P A -1
C1F C -0.2391(12) 1.2440(10) 0.4385(8) 0.025(3) Uani 0.5 1 d DG U P A -1
H1F H -0.282204 1.212072 0.501452 0.030 Uiso 0.5 1 calc R U P A -1
C35A C -0.775(2) -0.032(2) 0.7337(18) 0.063(3) Uani 0.54(4) 1 d D U P C 2
H35D H -0.857522 -0.030998 0.779183 0.094 Uiso 0.54(4) 1 calc R U P C 2
H35E H -0.748197 -0.110465 0.739450 0.094 Uiso 0.54(4) 1 calc R U P C 2
H35F H -0.779928 0.002317 0.672686 0.094 Uiso 0.54(4) 1 calc R U P C 2
C36A C -0.661(3) -0.0087(18) 0.8401(11) 0.062(3) Uani 0.54(4) 1 d D U P C 2
H36D H -0.571301 -0.024952 0.830821 0.093 Uiso 0.54(4) 1 calc R U P C 2
H36E H -0.712866 -0.078753 0.875310 0.093 Uiso 0.54(4) 1 calc R U P C 2
H36F H -0.684613 0.049309 0.873347 0.093 Uiso 0.54(4) 1 calc R U P C 2
O6A O 0.464(3) 0.381(3) -0.1873(13) 0.025(4) Uani 0.41(5) 1 d D U P B 2
O5A O 0.2789(14) 0.338(3) -0.0733(18) 0.026(4) Uani 0.41(5) 1 d D U P B 2
N4 N 0.2100(16) -0.0021(14) 1.0723(12) 0.109(3) Uani 0.596(12) 1 d D U P A 1
C37 C 0.2126(18) 0.1068(17) 1.0262(13) 0.109(3) Uani 0.596(12) 1 d D U P A 1
H37 H 0.286181 0.155210 1.005769 0.131 Uiso 0.596(12) 1 calc R U P A 1
C38 C 0.096(2) -0.0732(18) 1.1007(17) 0.110(3) Uani 0.596(12) 1 d D U P A 1
H38A H 0.049890 -0.081455 1.165192 0.164 Uiso 0.596(12) 1 calc R U P A 1
H38B H 0.118498 -0.148648 1.091685 0.164 Uiso 0.596(12) 1 calc R U P A 1
H38C H 0.042086 -0.037413 1.064484 0.164 Uiso 0.596(12) 1 calc R U P A 1
C39 C 0.3381(17) -0.0517(17) 1.0721(14) 0.110(3) Uani 0.596(12) 1 d D U P A 1
H39A H 0.375551 -0.078371 1.017779 0.166 Uiso 0.596(12) 1 calc R U P A 1
H39B H 0.326510 -0.116019 1.126570 0.166 Uiso 0.596(12) 1 calc R U P A 1
H39C H 0.394274 0.007324 1.071818 0.166 Uiso 0.596(12) 1 calc R U P A 1
N4A N 0.194(2) 0.006(2) 1.1072(16) 0.109(3) Uani 0.404(12) 1 d D U P A 2
C37A C 0.179(2) 0.109(2) 1.0617(16) 0.109(3) Uani 0.404(12) 1 d D U P A 2
H37A H 0.227922 0.167167 1.065861 0.131 Uiso 0.404(12) 1 calc R U P A 2
C38A C 0.139(3) -0.104(2) 1.122(2) 0.110(3) Uani 0.404(12) 1 d D U P A 2
H38D H 0.084944 -0.131649 1.185977 0.165 Uiso 0.404(12) 1 calc R U P A 2
H38E H 0.206057 -0.157436 1.108953 0.165 Uiso 0.404(12) 1 calc R U P A 2
H38F H 0.087903 -0.097890 1.082562 0.165 Uiso 0.404(12) 1 calc R U P A 2
C39A C 0.286(3) -0.010(2) 1.1619(19) 0.111(3) Uani 0.404(12) 1 d D U P A 2
H39D H 0.370049 0.021967 1.121136 0.166 Uiso 0.404(12) 1 calc R U P A 2
H39E H 0.291381 -0.091716 1.189729 0.166 Uiso 0.404(12) 1 calc R U P A 2
H39F H 0.255377 0.029250 1.209507 0.166 Uiso 0.404(12) 1 calc R U P A 2


_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 2.299(5) . ?
Gd1 O5 2.263(11) 1_556 ?
Gd1 O7 2.450(4) 1_456 ?
Gd1 O8 2.422(4) 1_456 ?
Gd1 O11 2.434(14) . ?
Gd1 O12 2.367(5) . ?
Gd1 O14 2.412(6) . ?
Gd2 O2 2.304(4) 1_455 ?
Gd2 O3 2.454(4) . ?
Gd2 O4 2.373(4) . ?
Gd2 O6 2.350(18) 1_456 ?
Gd2 O13 2.340(5) . ?
Gd2 O6A 2.230(19) 1_456 ?
S1 N1 1.614(5) . ?
S1 N2 1.602(5) . ?
O1 C1 1.246(7) . ?
O1 Gd1A 2.144(6) . ?
O2 C1 1.249(7) . ?
O3 C2 1.256(7) . ?
O4 C2 1.243(7) . ?
O5 C21 1.260(10) . ?
O6 C21 1.260(10) . ?
O7 C22 1.256(7) . ?
O7 Gd1A 2.603(7) 1_654 ?
O8 C22 1.258(7) . ?
O8 Gd1A 2.238(6) 1_654 ?
O9 C23 1.22(3) . ?
O10 C23 1.28(3) . ?
O11 C24 1.21(2) . ?
O12 C24 1.143(19) 2_567 ?
O12 Gd1A 2.492(7) . ?
O13 C34 1.257(8) . ?
O14 Gd1A 1.866(10) . ?
O14 C37 1.299(16) . ?
O14 C37A 1.295(18) . ?
N1 C13 1.340(7) . ?
N2 C14 1.349(7) . ?
N5 C34 1.302(9) . ?
N5 C35 1.471(13) . ?
N5 C36 1.430(13) . ?
N5 C35A 1.449(12) . ?
N5 C36A 1.492(13) . ?
C1 C3 1.493(8) . ?
C2 C5 1.498(8) . ?
C3 C4 1.404(8) . ?
C3 C8 1.382(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(8) . ?
C5 C6 1.392(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(8) . ?
C7 C8 1.383(8) . ?
C7 C9 1.485(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(8) . ?
C9 C14 1.428(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(8) . ?
C12 C13 1.438(8) . ?
C12 C15 1.468(8) . ?
C13 C14 1.430(8) . ?
C15 C16 1.380(8) . ?
C15 C20 1.400(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(8) . ?
C17 C18 1.386(8) . ?
C17 C21 1.497(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(8) . ?
C19 C20 1.387(8) . ?
C19 C22 1.497(8) . ?
C20 H20 0.9300 . ?
C21 O6A 1.256(13) . ?
C21 O5A 1.269(12) . ?
C22 Gd1A 2.781(7) 1_654 ?
C23 C27 1.58(3) . ?
C24 C25 1.51(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C26 C25 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C32 1.518(18) . ?
C30 H30 0.9300 . ?
C30 C25 1.3900 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 H31 0.9300 . ?
C31 C1K 1.3900 . ?
C1K H1K 0.9300 . ?
C1K C1J 1.3900 . ?
C1J C1I 1.3900 . ?
C1J C1G 1.722(18) . ?
C1I C33 1.3900 . ?
C1I N3 1.360(9) . ?
C33 N7 1.354(9) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Gd1A O5A 2.400(14) 1_556 ?
S2 N3 1.608(8) . ?
S2 N7 1.597(8) . ?
O15 C1A 1.28(3) . ?
O16 C1A 1.28(3) . ?
O17 C1B 1.331(16) . ?
C1A C1E 1.44(3) . ?
C1B C1C 1.47(2) . ?
C1G C1H 1.3900 . ?
C1G C1F 1.3900 . ?
C1H H1H 0.9300 . ?
C1H C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9300 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9300 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
N4 C37 1.299(16) . ?
N4 C38 1.422(17) . ?
N4 C39 1.496(18) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N4A C37A 1.271(18) . ?
N4A C38A 1.402(19) . ?
N4A C39A 1.51(2) . ?
C37A H37A 0.9300 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?

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 O7 77.40(17) . 1_456 ?
O1 Gd1 O8 103.87(17) . 1_456 ?
O1 Gd1 O11 98.9(5) . . ?
O1 Gd1 O12 158.3(2) . . ?
O1 Gd1 O14 84.1(2) . . ?
O5 Gd1 O1 87.2(5) 1_556 . ?
O5 Gd1 O7 147.2(6) 1_556 1_456 ?
O5 Gd1 O8 159.5(5) 1_556 1_456 ?
O5 Gd1 O11 77.7(8) 1_556 . ?
O5 Gd1 O12 85.6(5) 1_556 . ?
O5 Gd1 O14 84.5(7) 1_556 . ?
O8 Gd1 O7 53.26(15) 1_456 1_456 ?
O8 Gd1 O11 116.7(4) 1_456 . ?
O11 Gd1 O7 76.4(5) . 1_456 ?
O12 Gd1 O7 118.24(16) . 1_456 ?
O12 Gd1 O8 77.84(16) . 1_456 ?
O12 Gd1 O11 99.5(6) . . ?
O12 Gd1 O14 74.8(2) . . ?
O14 Gd1 O7 121.7(2) . 1_456 ?
O14 Gd1 O8 79.58(19) . 1_456 ?
O14 Gd1 O11 161.7(5) . . ?
O2 Gd2 O3 145.10(16) 1_455 . ?
O2 Gd2 O4 158.69(16) 1_455 . ?
O2 Gd2 O6 85.2(5) 1_455 1_456 ?
O2 Gd2 O13 75.75(17) 1_455 . ?
O4 Gd2 O3 53.45(15) . . ?
O6 Gd2 O3 76.0(5) 1_456 . ?
O6 Gd2 O4 114.5(5) 1_456 . ?
O13 Gd2 O3 80.65(17) . . ?
O13 Gd2 O4 105.17(18) . . ?
O13 Gd2 O6 104.1(5) . 1_456 ?
O6A Gd2 O3 72.7(9) 1_456 . ?
O6A Gd2 O4 116.6(8) 1_456 . ?
O6A Gd2 O13 95.4(8) 1_456 . ?
N2 S1 N1 101.7(3) . . ?
C1 O1 Gd1 150.6(5) . . ?
C1 O1 Gd1A 160.4(5) . . ?
C1 O2 Gd2 173.5(4) . 1_655 ?
C2 O3 Gd2 90.8(4) . . ?
C2 O4 Gd2 95.0(4) . . ?
C21 O5 Gd1 166(2) . 1_554 ?
C21 O6 Gd2 142.2(17) . 1_654 ?
Gd1 O7 Gd1A 13.93(17) 1_654 1_654 ?
C22 O7 Gd1 92.2(4) . 1_654 ?
C22 O7 Gd1A 84.6(4) . 1_654 ?
C22 O8 Gd1 93.4(4) . 1_654 ?
C22 O8 Gd1A 101.7(4) . 1_654 ?
C24 O11 Gd1 143.6(16) . . ?
C24 O12 Gd1 108.6(12) 2_567 . ?
C34 O13 Gd2 121.8(5) . . ?
C37 O14 Gd1 125.9(10) . . ?
C37A O14 Gd1A 132.7(14) . . ?
C13 N1 S1 105.9(4) . . ?
C14 N2 S1 105.8(4) . . ?
C34 N5 C35 112.9(14) . . ?
C34 N5 C36 125.1(12) . . ?
C34 N5 C35A 130.3(12) . . ?
C34 N5 C36A 113.3(11) . . ?
C36 N5 C35 119.4(12) . . ?
C35A N5 C36A 115.4(11) . . ?
O1 C1 O2 123.6(6) . . ?
O1 C1 C3 118.7(5) . . ?
O2 C1 C3 117.6(5) . . ?
O3 C2 C5 120.5(6) . . ?
O4 C2 O3 120.7(6) . . ?
O4 C2 C5 118.8(6) . . ?
C4 C3 C1 119.7(5) . . ?
C8 C3 C1 120.8(5) . . ?
C8 C3 C4 119.6(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C2 121.3(5) . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 C2 117.9(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 C9 119.9(6) . . ?
C8 C7 C9 120.8(5) . . ?
C3 C8 C7 121.1(5) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C7 122.2(6) . . ?
C10 C9 C14 115.1(5) . . ?
C14 C9 C7 122.7(5) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 123.9(6) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.7(6) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 115.4(5) . . ?
C11 C12 C15 121.7(5) . . ?
C13 C12 C15 122.9(5) . . ?
N1 C13 C12 125.3(5) . . ?
N1 C13 C14 113.3(5) . . ?
C14 C13 C12 121.3(5) . . ?
N2 C14 C9 125.4(5) . . ?
N2 C14 C13 113.4(5) . . ?
C9 C14 C13 121.3(5) . . ?
C16 C15 C12 120.2(5) . . ?
C16 C15 C20 118.1(5) . . ?
C20 C15 C12 121.6(5) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(6) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C21 119.9(5) . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 C21 121.0(5) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C22 119.5(5) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 C22 119.7(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
O5 C21 O6 121.8(12) . . ?
O5 C21 C17 117.6(10) . . ?
O6 C21 C17 118.3(12) . . ?
O6A C21 C17 118.2(17) . . ?
O6A C21 O5A 121.2(16) . . ?
O5A C21 C17 114.5(14) . . ?
O7 C22 Gd1 61.2(3) . 1_654 ?
O7 C22 O8 120.6(6) . . ?
O7 C22 C19 120.4(6) . . ?
O7 C22 Gd1A 68.7(4) . 1_654 ?
O8 C22 Gd1 59.9(3) . 1_654 ?
O8 C22 C19 119.0(6) . . ?
O8 C22 Gd1A 52.0(3) . 1_654 ?
C19 C22 Gd1 171.2(4) . 1_654 ?
C19 C22 Gd1A 170.8(5) . 1_654 ?
O9 C23 O10 128(3) . . ?
O9 C23 C27 116(2) . . ?
O10 C23 C27 115(2) . . ?
O11 C24 C25 117.4(15) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C23 119.3(11) . . ?
C28 C27 C23 120.6(11) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C32 122.1(6) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 C32 117.1(6) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C25 C30 H30 120.0 . . ?
C26 C25 C24 128.1(10) . . ?
C30 C25 C24 111.8(9) . . ?
C30 C25 C26 120.0 . . ?
C31 C32 C29 119.1(5) . . ?
C31 C32 C33 120.0 . . ?
C33 C32 C29 120.5(5) . . ?
C32 C31 H31 120.0 . . ?
C1K C31 C32 120.0 . . ?
C1K C31 H31 120.0 . . ?
C31 C1K H1K 120.0 . . ?
C31 C1K C1J 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1K C1J C1G 116.8(5) . . ?
C1I C1J C1K 120.0 . . ?
C1I C1J C1G 121.9(5) . . ?
C33 C1I C1J 120.0 . . ?
N3 C1I C1J 123.4(7) . . ?
N3 C1I C33 116.5(7) . . ?
C1I C33 C32 120.0 . . ?
N7 C33 C32 129.6(7) . . ?
N7 C33 C1I 110.2(7) . . ?
O13 C34 N5 124.2(8) . . ?
O13 C34 H34 117.9 . . ?
N5 C34 H34 117.9 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Gd1A O7 76.8(2) . 1_456 ?
O1 Gd1A O8 116.0(3) . 1_456 ?
O1 Gd1A O12 162.6(4) . . ?
O1 Gd1A O5A 84.5(7) . 1_556 ?
O8 Gd1A O7 52.98(18) 1_456 1_456 ?
O8 Gd1A O12 78.8(2) 1_456 . ?
O8 Gd1A O5A 159.1(7) 1_456 1_556 ?
O12 Gd1A O7 108.5(3) . 1_456 ?
O14 Gd1A O1 103.7(4) . . ?
O14 Gd1A O7 143.1(4) . 1_456 ?
O14 Gd1A O8 97.4(4) . 1_456 ?
O14 Gd1A O12 82.2(3) . . ?
O14 Gd1A O5A 80.5(9) . 1_556 ?
O5A Gd1A O12 80.3(7) 1_556 . ?
N7 S2 N3 100.5(6) . . ?
C1I N3 S2 104.3(8) . . ?
C33 N7 S2 108.4(8) . . ?
O15 C1A O16 119(3) . . ?
O15 C1A C1E 122(2) . . ?
O16 C1A C1E 119(2) . . ?
O17 C1B C1C 120.0(14) . . ?
C1H C1G C1J 121.1(5) . . ?
C1H C1G C1F 120.0 . . ?
C1F C1G C1J 118.0(5) . . ?
C1G C1H H1H 120.0 . . ?
C1G C1H C1C 120.0 . . ?
C1C C1H H1H 120.0 . . ?
C1H C1C C1B 122.1(9) . . ?
C1D C1C C1B 117.7(9) . . ?
C1D C1C C1H 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E C1A 122.3(11) . . ?
C1D C1E C1F 120.0 . . ?
C1F C1E C1A 117.6(11) . . ?
C1G C1F H1F 120.0 . . ?
C1E C1F C1G 120.0 . . ?
C1E C1F H1F 120.0 . . ?
N5 C35A H35D 109.5 . . ?
N5 C35A H35E 109.5 . . ?
N5 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N5 C36A H36D 109.5 . . ?
N5 C36A H36E 109.5 . . ?
N5 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C21 O6A Gd2 159(2) . 1_654 ?
C21 O5A Gd1A 168(2) . 1_554 ?
C37 N4 C38 119.7(17) . . ?
C37 N4 C39 116.0(16) . . ?
C38 N4 C39 122.6(16) . . ?
O14 C37 H37 121.8 . . ?
N4 C37 O14 116.4(16) . . ?
N4 C37 H37 121.8 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37A N4A C38A 134(2) . . ?
C37A N4A C39A 118(2) . . ?
C38A N4A C39A 107.6(19) . . ?
O14 C37A H37A 115.1 . . ?
N4A C37A O14 130(2) . . ?
N4A C37A H37A 115.1 . . ?
N4A C38A H38D 109.5 . . ?
N4A C38A H38E 109.5 . . ?
N4A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N4A C39A H39D 109.5 . . ?
N4A C39A H39E 109.5 . . ?
N4A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 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 C1 O2 42.0(14) . . . . ?
Gd1 O1 C1 C3 -139.1(7) . . . . ?
Gd1 O5 C21 O6 77(7) 1_554 . . . ?
Gd1 O5 C21 C17 -121(5) 1_554 . . . ?
Gd1 O7 C22 O8 -7.9(7) 1_654 . . . ?
Gd1 O7 C22 C19 170.1(5) 1_654 . . . ?
Gd1 O8 C22 O7 8.0(7) 1_654 . . . ?
Gd1 O8 C22 C19 -170.0(5) 1_654 . . . ?
Gd1 O11 C24 C25 -86(3) . . . . ?
Gd1 O14 C37 N4 167.1(10) . . . . ?
Gd2 O3 C2 O4 3.6(7) . . . . ?
Gd2 O3 C2 C5 -176.5(5) . . . . ?
Gd2 O4 C2 O3 -3.7(7) . . . . ?
Gd2 O4 C2 C5 176.3(5) . . . . ?
Gd2 O6 C21 O5 -72(3) 1_654 . . . ?
Gd2 O6 C21 C17 126(2) 1_654 . . . ?
Gd2 O13 C34 N5 -131.9(7) . . . . ?
S1 N1 C13 C12 -177.1(5) . . . . ?
S1 N1 C13 C14 -0.1(7) . . . . ?
S1 N2 C14 C9 178.5(5) . . . . ?
S1 N2 C14 C13 -0.5(7) . . . . ?
O1 C1 C3 C4 14.3(10) . . . . ?
O1 C1 C3 C8 -167.3(6) . . . . ?
O2 C1 C3 C4 -166.8(6) . . . . ?
O2 C1 C3 C8 11.6(10) . . . . ?
O3 C2 C5 C4 -29.0(10) . . . . ?
O3 C2 C5 C6 150.6(6) . . . . ?
O4 C2 C5 C4 151.0(6) . . . . ?
O4 C2 C5 C6 -29.4(9) . . . . ?
O9 C23 C27 C26 175.9(17) . . . . ?
O9 C23 C27 C28 -3(3) . . . . ?
O10 C23 C27 C26 2(3) . . . . ?
O10 C23 C27 C28 -177(2) . . . . ?
O11 C24 C25 C26 -8(2) . . . . ?
O11 C24 C25 C30 174.0(16) . . . . ?
N1 S1 N2 C14 0.4(5) . . . . ?
N1 C13 C14 N2 0.4(8) . . . . ?
N1 C13 C14 C9 -178.6(6) . . . . ?
N2 S1 N1 C13 -0.1(5) . . . . ?
C1 C3 C4 C5 176.3(6) . . . . ?
C1 C3 C8 C7 -179.4(6) . . . . ?
C2 C5 C6 C7 -178.6(6) . . . . ?
C3 C4 C5 C2 -178.3(6) . . . . ?
C3 C4 C5 C6 2.1(10) . . . . ?
C4 C3 C8 C7 -1.0(10) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C5 C6 C7 C8 -4.1(10) . . . . ?
C5 C6 C7 C9 178.9(6) . . . . ?
C6 C7 C8 C3 4.1(10) . . . . ?
C6 C7 C9 C10 36.3(9) . . . . ?
C6 C7 C9 C14 -142.5(6) . . . . ?
C7 C9 C10 C11 176.8(6) . . . . ?
C7 C9 C14 N2 4.7(10) . . . . ?
C7 C9 C14 C13 -176.4(6) . . . . ?
C8 C3 C4 C5 -2.1(10) . . . . ?
C8 C7 C9 C10 -140.6(7) . . . . ?
C8 C7 C9 C14 40.5(9) . . . . ?
C9 C7 C8 C3 -178.9(6) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C9 C14 N2 -174.2(6) . . . . ?
C10 C9 C14 C13 4.6(9) . . . . ?
C10 C11 C12 C13 2.8(9) . . . . ?
C10 C11 C12 C15 -176.4(6) . . . . ?
C11 C12 C13 N1 174.5(6) . . . . ?
C11 C12 C13 C14 -2.3(9) . . . . ?
C11 C12 C15 C16 -34.2(9) . . . . ?
C11 C12 C15 C20 144.0(6) . . . . ?
C12 C13 C14 N2 177.5(6) . . . . ?
C12 C13 C14 C9 -1.5(9) . . . . ?
C12 C15 C16 C17 177.2(6) . . . . ?
C12 C15 C20 C19 -175.9(6) . . . . ?
C13 C12 C15 C16 146.7(6) . . . . ?
C13 C12 C15 C20 -35.2(9) . . . . ?
C14 C9 C10 C11 -4.3(9) . . . . ?
C15 C12 C13 N1 -6.4(10) . . . . ?
C15 C12 C13 C14 176.9(6) . . . . ?
C15 C16 C17 C18 -1.0(10) . . . . ?
C15 C16 C17 C21 176.9(6) . . . . ?
C16 C15 C20 C19 2.3(10) . . . . ?
C16 C17 C18 C19 1.7(9) . . . . ?
C16 C17 C21 O5 1.9(17) . . . . ?
C16 C17 C21 O6 165.0(13) . . . . ?
C16 C17 C21 O6A -175.6(18) . . . . ?
C16 C17 C21 O5A -22.6(19) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C17 C18 C19 C22 -179.4(6) . . . . ?
C17 C21 O6A Gd2 156(6) . . . 1_654 ?
C17 C21 O5A Gd1A 157(10) . . . 1_554 ?
C18 C17 C21 O5 179.8(16) . . . . ?
C18 C17 C21 O6 -17.2(15) . . . . ?
C18 C17 C21 O6A 2.2(19) . . . . ?
C18 C17 C21 O5A 155.3(17) . . . . ?
C18 C19 C20 C15 -1.7(10) . . . . ?
C18 C19 C22 O7 37.9(9) . . . . ?
C18 C19 C22 O8 -144.1(6) . . . . ?
C20 C15 C16 C17 -1.0(10) . . . . ?
C20 C19 C22 O7 -141.1(7) . . . . ?
C20 C19 C22 O8 36.9(9) . . . . ?
C21 C17 C18 C19 -176.2(6) . . . . ?
C22 C19 C20 C15 177.3(6) . . . . ?
C23 C27 C28 C29 178.8(17) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C25 C24 -177.6(16) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C32 -169.3(13) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C32 C31 -1.2(12) . . . . ?
C28 C29 C32 C33 -173.9(6) . . . . ?
C29 C30 C25 C24 178.0(13) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C32 C31 C1K -172.8(10) . . . . ?
C29 C32 C33 C1I 172.7(10) . . . . ?
C29 C32 C33 N7 -1.4(12) . . . . ?
C30 C29 C32 C31 -170.8(6) . . . . ?
C30 C29 C32 C33 16.5(12) . . . . ?
C25 C26 C27 C23 -178.9(17) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C32 C29 C30 C25 169.9(13) . . . . ?
C32 C31 C1K C1J 0.0 . . . . ?
C32 C33 N7 S2 177.1(7) . . . . ?
C31 C32 C33 C1I 0.0 . . . . ?
C31 C32 C33 N7 -174.1(12) . . . . ?
C31 C1K C1J C1I 0.0 . . . . ?
C31 C1K C1J C1G 167.1(10) . . . . ?
C1K C1J C1I C33 0.0 . . . . ?
C1K C1J C1I N3 176.2(13) . . . . ?
C1K C1J C1G C1H 1.3(12) . . . . ?
C1K C1J C1G C1F 170.5(6) . . . . ?
C1J C1I C33 C32 0.0 . . . . ?
C1J C1I C33 N7 175.2(10) . . . . ?
C1J C1I N3 S2 -176.9(7) . . . . ?
C1J C1G C1H C1C 168.9(11) . . . . ?
C1J C1G C1F C1E -169.3(11) . . . . ?
C1I C1J C1G C1H 168.2(6) . . . . ?
C1I C1J C1G C1F -22.7(11) . . . . ?
C1I C33 N7 S2 2.5(10) . . . . ?
C33 C32 C31 C1K 0.0 . . . . ?
C33 C1I N3 S2 -0.6(13) . . . . ?
C35 N5 C34 O13 175.3(15) . . . . ?
C36 N5 C34 O13 14(2) . . . . ?
Gd1A O1 C1 O2 11(2) . . . . ?
Gd1A O1 C1 C3 -170.2(14) . . . . ?
Gd1A O7 C22 O8 3.8(6) 1_654 . . . ?
Gd1A O7 C22 C19 -178.2(6) 1_654 . . . ?
Gd1A O8 C22 O7 -4.5(8) 1_654 . . . ?
Gd1A O8 C22 C19 177.5(5) 1_654 . . . ?
Gd1A O14 C37A N4A 166.4(16) . . . . ?
O15 C1A C1E C1D -168.3(18) . . . . ?
O15 C1A C1E C1F 8(3) . . . . ?
O16 C1A C1E C1D 20(4) . . . . ?
O16 C1A C1E C1F -163(2) . . . . ?
O17 C1B C1C C1H -175.8(14) . . . . ?
O17 C1B C1C C1D 9(2) . . . . ?
N3 C1I C33 C32 -176.4(12) . . . . ?
N3 C1I C33 N7 -1.2(12) . . . . ?
N3 S2 N7 C33 -2.6(11) . . . . ?
N7 S2 N3 C1I 1.9(12) . . . . ?
C1A C1E C1F C1G -176.8(17) . . . . ?
C1B C1C C1D C1E 175.4(13) . . . . ?
C1G C1J C1I C33 -166.5(10) . . . . ?
C1G C1J C1I N3 9.7(12) . . . . ?
C1G C1H C1C C1B -175.2(13) . . . . ?
C1G C1H C1C C1D 0.0 . . . . ?
C1H C1G C1F C1E 0.0 . . . . ?
C1H C1C C1D C1E 0.0 . . . . ?
C1C C1D C1E C1A 176.6(18) . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1G 0.0 . . . . ?
C1F C1G C1H C1C 0.0 . . . . ?
C35A N5 C34 O13 -175.6(15) . . . . ?
C36A N5 C34 O13 -7.6(16) . . . . ?
O6A C21 O5A Gd1A -51(13) . . . 1_554 ?
O5A C21 O6A Gd2 5(9) . . . 1_654 ?
C38 N4 C37 O14 1(2) . . . . ?
C39 N4 C37 O14 166.7(15) . . . . ?
C37A O14 Gd1A O1 125.7(16) . . . . ?
C37A O14 Gd1A O7 -148.1(16) . . . 1_456 ?
C37A O14 Gd1A O8 -115.2(16) . . . 1_456 ?
C37A O14 Gd1A O12 -37.6(16) . . . . ?
C37A O14 Gd1A O5A 43.8(17) . . . 1_556 ?
C38A N4A C37A O14 -2(4) . . . . ?
C39A N4A C37A O14 -180(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_JXUST-41
_database_code_depnum_ccdc_archive 'CCDC 2308837'
loop_
_audit_author_name
_audit_author_address
'Jin-Jin Wang'
;Jiangxi University of Science and Technology
China
;

_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-03
_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         'C78 H52 Dy4 N10 O28 S3'
_chemical_formula_sum            'C78 H52 Dy4 N10 O28 S3'
_chemical_formula_weight         2323.47
_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'
Dy Dy -0.1892 4.4098 '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                   10.9183(5)
_cell_length_b                   12.0025(6)
_cell_length_c                   15.8371(6)
_cell_angle_alpha                73.4540(10)
_cell_angle_beta                 70.8160(10)
_cell_angle_gamma                86.9110(10)
_cell_volume                     1877.18(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      55.016
_cell_measurement_theta_min      6.027
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  0.7236
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.7590.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23053
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5713
_reflns_number_total             6546
_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         0.585
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     539
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+4.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N6A-C38A \\sim N6B-C38B \\sim N6B-C39A \\sim N6A-C39
 with sigma of 0.02
 N6A-C35 \\sim N6B-C35
 with sigma of 0.02
2. Restrained planarity
 O14, C35, C39, N6A, C38A
 with sigma of 0.1
 O14, N6B, C35, C38B, C39A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N6B \\sim C35 \\sim C38B \\sim C39 \\sim C39A \\sim N6A \\sim C38A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C30
\\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C32B \\sim C31B \\sim
C1J \\sim C1I \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38B
\\sim C39 \\sim C39A \\sim C1A \\sim C1B \\sim C1G \\sim C1H \\sim C1C \\sim
C1D \\sim C1E \\sim C1F \\sim C40 \\sim C38A: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
Uanis(C30) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C31B)
\\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1J) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1F) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C33)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C31B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C1A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N3BB) \\sim Ueq, Uanis(S2BB) \\sim Ueq, Uanis(N5BB) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Others
 Sof(Dy2A)=1-FVAR(1)
 Sof(Dy2)=FVAR(1)
 Fixed Sof: S2BB(0.5) O9(0.5) O10(0.5) O11(0.5) N3BB(0.5) N5BB(0.5) N6B(0.5)
 O12(0.5) C23(0.5) C24(0.5) C30(0.5) C25(0.5) H25(0.5) C26(0.5) C27(0.5)
 H27(0.5) C28(0.5) C29(0.5) H29(0.5) C32B(0.5) C31B(0.5) C1J(0.5) C1I(0.5)
 H1I(0.5) C33(0.5) H33(0.5) H35A(0.5) H35(0.5) C38B(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C39A(0.5) H39D(0.5) H39E(0.5)
 H39F(0.5) O15(0.5) O16(0.5) O17(0.5) C1A(0.5) C1B(0.5) C1G(0.5) H1G(0.5)
 C1H(0.5) C1C(0.5) H1C(0.5) C1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) O18(0.5)
 C40(0.5) N6A(0.5) C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C13(H13), C14(H14), C16(H16), C18(H18), C20(H20),
 C25(H25), C27(H27), C29(H29), C1I(H1I), C33(H33), C34(H34), C35(H35A),
 C35(H35), C1G(H1G), C1C(H1C), C1E(H1E)
5.b Fitted hexagon refined as free rotating group:
 C30(C25,C26,C27,C28,C29), C1G(C1H,C1C,C1D,C1E,C1F)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38B(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C39A(H39D,H39E,H39F), C38A(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Dy1 Dy 0.48381(2) 0.63296(2) 0.33248(2) 0.01593(6) Uani 1 1 d . . . . .
Dy2 Dy -0.06166(10) 0.65669(8) 0.04540(7) 0.0161(4) Uani 0.816(15) 1 d . . P A
-1
S1 S -0.46786(14) 0.89836(13) 0.59320(8) 0.0479(4) Uani 1 1 d . . . . .
S2BB S 0.7712(4) 0.0219(4) 0.7129(2) 0.0955(16) Uani 0.5 1 d . U P B -1
O1 O -0.2765(3) 0.6412(3) 1.0775(2) 0.0401(9) Uani 1 1 d . . . . .
O2 O -0.4635(3) 0.5985(3) 1.19142(18) 0.0307(7) Uani 1 1 d . . . . .
O3 O -0.8695(3) 0.5992(3) 1.0898(2) 0.0402(9) Uani 1 1 d . . . . .
O4 O -0.8472(3) 0.7386(3) 0.9613(2) 0.0344(8) Uani 1 1 d . . . . .
O5 O -0.1094(3) 0.6964(4) 0.1841(2) 0.0436(10) Uani 1 1 d . . . . .
O6 O -0.2983(3) 0.6595(3) 0.2966(2) 0.0345(8) Uani 1 1 d . . . . .
O7 O 0.2991(3) 0.6929(3) 0.2789(2) 0.0391(9) Uani 1 1 d . . . . .
O8 O 0.2650(3) 0.5941(3) 0.4239(2) 0.0370(8) Uani 1 1 d . . . . .
O9 O 0.8950(18) 0.4775(14) 0.1089(12) 0.033(4) Uani 0.5 1 d . . P B -1
O10 O 1.053(6) 0.332(5) 0.108(3) 0.034(8) Uani 0.5 1 d . . P B -1
O11 O 1.467(2) -0.4568(18) 0.6075(16) 0.025(4) Uani 0.5 1 d . U P B -1
O13 O 0.5172(3) 0.8333(3) 0.2883(2) 0.0415(8) Uani 1 1 d . . . . .
O14 O -0.1070(4) 0.8546(3) -0.0128(3) 0.0555(10) Uani 1 1 d . . . . .
N1 N -0.3470(4) 0.8349(3) 0.5383(2) 0.0329(9) Uani 1 1 d . . . . .
N2 N -0.4822(4) 0.8319(4) 0.7002(2) 0.0370(10) Uani 1 1 d . . . . .
N3BB N 0.7812(9) 0.0885(8) 0.6079(6) 0.056(3) Uani 0.5 1 d . U P B -1
N4 N 0.6809(4) 0.9638(4) 0.2501(3) 0.0492(12) Uani 1 1 d . . . . .
N5BB N 0.8864(10) -0.0627(10) 0.6944(6) 0.070(3) Uani 0.5 1 d . U P B -1
N6B N -0.1994(18) 0.9916(11) -0.0982(12) 0.098(3) Uani 0.5 1 d D U P C 2
C1 C 0.2228(4) 0.6473(4) 0.3596(3) 0.0222(8) Uani 1 1 d . U . . .
C2 C -0.1785(4) 0.6769(4) 0.2679(3) 0.0211(8) Uani 1 1 d . U . . .
C3 C -0.1123(4) 0.6753(4) 0.3377(3) 0.0203(6) Uani 1 1 d . U . . .
C4 C 0.0212(4) 0.6669(4) 0.3143(3) 0.0218(7) Uani 1 1 d . U . . .
H4 H 0.071122 0.666416 0.254203 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0797(4) 0.6593(4) 0.3812(3) 0.0216(6) Uani 1 1 d . U . . .
C6 C 0.0052(4) 0.6621(4) 0.4703(3) 0.0221(7) Uani 1 1 d . U . . .
H6 H 0.044804 0.654832 0.515277 0.027 Uiso 1 1 calc R U . . .
C7 C -0.1277(4) 0.6757(4) 0.4932(3) 0.0211(6) Uani 1 1 d . U . . .
C8 C -0.1861(4) 0.6783(4) 0.4269(3) 0.0214(7) Uani 1 1 d . U . . .
H8 H -0.275798 0.682169 0.442459 0.026 Uiso 1 1 calc R U . . .
C9 C -0.2047(4) 0.6806(4) 0.5883(3) 0.0213(6) Uani 1 1 d . U . . .
C10 C -0.3111(4) 0.7558(4) 0.6041(3) 0.0208(7) Uani 1 1 d . U . . .
C11 C -0.3885(4) 0.7547(4) 0.6975(3) 0.0226(7) Uani 1 1 d . U . . .
C12 C -0.3621(4) 0.6795(4) 0.7766(3) 0.0210(6) Uani 1 1 d . U . . .
O12 O 0.5303(19) 0.3217(11) 0.5288(13) 0.017(3) Uani 0.5 1 d . U P B -1
C13 C -0.2546(4) 0.6140(4) 0.7577(3) 0.0225(7) Uani 1 1 d . U . . .
H13 H -0.231256 0.566785 0.807226 0.027 Uiso 1 1 calc R U . . .
C14 C -0.1783(4) 0.6157(4) 0.6660(3) 0.0232(7) Uani 1 1 d . U . . .
H14 H -0.106114 0.570038 0.658012 0.028 Uiso 1 1 calc R U . . .
C15 C -0.4445(4) 0.6713(4) 0.8735(3) 0.0218(6) Uani 1 1 d . U . . .
C16 C -0.5781(4) 0.6791(4) 0.8981(3) 0.0213(7) Uani 1 1 d . U . . .
H16 H -0.617532 0.694670 0.852270 0.026 Uiso 1 1 calc R U . . .
C17 C -0.6538(4) 0.6636(4) 0.9908(3) 0.0206(6) Uani 1 1 d . U . . .
C18 C -0.5968(4) 0.6423(4) 1.0604(3) 0.0204(7) Uani 1 1 d . U . . .
H18 H -0.647753 0.630654 1.122420 0.024 Uiso 1 1 calc R U . . .
C19 C -0.4621(4) 0.6388(4) 1.0354(3) 0.0195(6) Uani 1 1 d . U . . .
C20 C -0.3874(4) 0.6523(4) 0.9426(3) 0.0206(7) Uani 1 1 d . U . . .
H20 H -0.297659 0.648601 0.926651 0.025 Uiso 1 1 calc R U . . .
C21 C -0.3961(4) 0.6246(4) 1.1069(3) 0.0204(8) Uani 1 1 d . U . . .
C22 C -0.7982(4) 0.6672(4) 1.0160(3) 0.0223(8) Uani 1 1 d . U . . .
C23 C 0.577(5) 0.376(4) 0.440(3) 0.020(2) Uani 0.5 1 d . U P B -1
C24 C 0.9442(16) 0.3893(11) 0.1466(13) 0.0197(19) Uani 0.5 1 d . U P B -1
C30 C 0.8837(14) 0.3393(10) 0.2505(8) 0.0196(15) Uani 0.5 1 d G U P B -1
C25 C 0.7625(15) 0.3748(11) 0.2953(12) 0.0205(16) Uani 0.5 1 d G U P B -1
H25 H 0.724311 0.435458 0.262704 0.025 Uiso 0.5 1 calc R U P B -1
C26 C 0.6983(12) 0.3197(13) 0.3888(12) 0.0203(16) Uani 0.5 1 d G U P B -1
C27 C 0.7554(15) 0.2290(13) 0.4375(8) 0.0210(15) Uani 0.5 1 d G U P B -1
H27 H 0.712436 0.192120 0.500086 0.025 Uiso 0.5 1 calc R U P B -1
C28 C 0.8766(15) 0.1935(11) 0.3927(10) 0.0220(13) Uani 0.5 1 d G U P B -1
C29 C 0.9408(11) 0.2486(10) 0.2992(10) 0.0204(15) Uani 0.5 1 d G U P B -1
H29 H 1.021932 0.224832 0.269213 0.025 Uiso 0.5 1 calc R U P B -1
C32B C 0.9310(18) 0.0865(14) 0.4484(14) 0.0235(12) Uani 0.5 1 d . U P B -1
C31B C 0.8789(10) 0.0395(9) 0.5456(8) 0.0256(12) Uani 0.5 1 d . U P B -1
C1J C 1.0579(18) -0.1005(14) 0.5523(14) 0.0232(11) Uani 0.5 1 d . U P B -1
C1I C 1.0929(10) -0.0638(9) 0.4558(8) 0.0241(12) Uani 0.5 1 d . U P B -1
H1I H 1.161425 -0.099346 0.421671 0.029 Uiso 0.5 1 calc R U P B -1
C33 C 1.0300(9) 0.0250(9) 0.4062(8) 0.0242(12) Uani 0.5 1 d . U P B -1
H33 H 1.057634 0.042371 0.341508 0.029 Uiso 0.5 1 calc R U P B -1
C34 C 0.5974(5) 0.8821(4) 0.3089(4) 0.0391(12) Uani 1 1 d . . . . .
H34 H 0.596924 0.858277 0.370268 0.047 Uiso 1 1 calc R U . . .
C35 C -0.1977(8) 0.8934(6) -0.0391(6) 0.099(2) Uani 1 1 d D U . . .
H35A H -0.273848 0.847055 -0.013537 0.119 Uiso 0.5 1 calc R U P C 2
H35 H -0.261274 0.840980 -0.033893 0.119 Uiso 0.5 1 calc R U P C 1
C36 C 0.6857(8) 1.0034(7) 0.1543(4) 0.098(3) Uani 1 1 d . . . . .
H36A H 0.752386 0.964565 0.117820 0.146 Uiso 1 1 calc R U . . .
H36B H 0.704358 1.085825 0.131135 0.146 Uiso 1 1 calc R U . . .
H36C H 0.603405 0.986118 0.150067 0.146 Uiso 1 1 calc R U . . .
C37 C 0.7711(6) 1.0175(6) 0.2789(6) 0.087(2) Uani 1 1 d . . . . .
H37A H 0.754033 0.985236 0.344712 0.130 Uiso 1 1 calc R U . . .
H37B H 0.760099 1.099868 0.264965 0.130 Uiso 1 1 calc R U . . .
H37C H 0.858464 1.002672 0.245947 0.130 Uiso 1 1 calc R U . . .
C38B C -0.125(2) 1.0964(15) -0.1227(16) 0.099(4) Uani 0.5 1 d D U P C 2
H38A H -0.181355 1.156927 -0.107487 0.149 Uiso 0.5 1 calc R U P C 2
H38B H -0.077969 1.118591 -0.188412 0.149 Uiso 0.5 1 calc R U P C 2
H38C H -0.064350 1.084486 -0.088812 0.149 Uiso 0.5 1 calc R U P C 2
C39 C -0.3354(16) 1.0547(14) -0.0784(12) 0.105(3) Uani 0.5 1 d D U P C 1
H39A H -0.391277 0.996991 -0.080173 0.158 Uiso 0.5 1 calc R U P C 1
H39B H -0.319700 1.119126 -0.133518 0.158 Uiso 0.5 1 calc R U P C 1
H39C H -0.376043 1.081305 -0.024353 0.158 Uiso 0.5 1 calc R U P C 1
C39A C -0.2771(18) 1.0192(15) -0.1602(13) 0.111(3) Uani 0.5 1 d D U P C 2
H39D H -0.264251 0.962738 -0.194411 0.167 Uiso 0.5 1 calc R U P C 2
H39E H -0.251090 1.095230 -0.202913 0.167 Uiso 0.5 1 calc R U P C 2
H39F H -0.367198 1.017733 -0.124017 0.167 Uiso 0.5 1 calc R U P C 2
Dy2A Dy -0.0603(5) 0.6732(13) 0.0458(4) 0.059(2) Uani 0.184(15) 1 d . . P A -2
O15 O 1.0880(15) -0.4529(13) 0.9039(11) 0.018(3) Uani 0.5 1 d . U P B -1
O16 O 0.964(6) -0.320(5) 0.891(2) 0.031(7) Uani 0.5 1 d . . P B -1
O17 O 0.515(2) 0.4375(16) 0.3889(14) 0.014(3) Uani 0.5 1 d . U P B -1
C1A C 1.424(5) -0.370(3) 0.561(3) 0.0185(19) Uani 0.5 1 d . U P B -1
C1B C 1.0479(16) -0.3657(10) 0.8515(13) 0.0189(18) Uani 0.5 1 d . U P B -1
C1G C 1.0682(12) -0.2327(10) 0.6988(10) 0.0204(15) Uani 0.5 1 d G U P B -1
H1G H 0.992562 -0.200436 0.728208 0.025 Uiso 0.5 1 calc R U P B -1
C1H C 1.1216(14) -0.3233(10) 0.7505(8) 0.0190(16) Uani 0.5 1 d G U P B -1
C1C C 1.2347(15) -0.3715(11) 0.7065(11) 0.0198(16) Uani 0.5 1 d G U P B -1
H1C H 1.270333 -0.432113 0.741151 0.024 Uiso 0.5 1 calc R U P B -1
C1D C 1.2944(13) -0.3290(13) 0.6107(12) 0.0191(16) Uani 0.5 1 d G U P B -1
C1E C 1.2411(16) -0.2384(13) 0.5589(8) 0.0206(15) Uani 0.5 1 d G U P B -1
H1E H 1.281105 -0.209980 0.494844 0.025 Uiso 0.5 1 calc R U P B -1
C1F C 1.1280(15) -0.1902(11) 0.6030(9) 0.0215(12) Uani 0.5 1 d G U P B -1
O18 O 1.4692(19) -0.3470(11) 0.4753(13) 0.018(3) Uani 0.5 1 d . U P B -1
C40 C 0.9403(10) -0.0503(9) 0.5970(8) 0.0258(13) Uani 0.5 1 d . U P B -1
N6A N -0.2115(17) 1.0037(10) -0.0738(13) 0.094(3) Uani 0.5 1 d D U P C 1
C38A C -0.098(2) 1.0749(16) -0.0941(16) 0.097(4) Uani 0.5 1 d D U P C 1
H38D H -0.061275 1.047420 -0.045136 0.146 Uiso 0.5 1 calc R U P C 1
H38E H -0.122357 1.153970 -0.098508 0.146 Uiso 0.5 1 calc R U P C 1
H38F H -0.036121 1.070914 -0.152152 0.146 Uiso 0.5 1 calc R U P C 1


_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
Dy1 O2 2.269(3) 1_654 ?
Dy1 O6 2.275(3) 1_655 ?
Dy1 O7 2.434(3) . ?
Dy1 O8 2.341(3) . ?
Dy1 O11 2.17(2) 2_756 ?
Dy1 O13 2.317(3) . ?
Dy1 O17 2.312(19) . ?
Dy2 O5 2.268(3) . ?
Dy2 O14 2.380(4) . ?
S1 N1 1.610(4) . ?
S1 N2 1.612(4) . ?
S2BB N3BB 1.596(9) . ?
S2BB N5BB 1.578(9) . ?
O1 C21 1.239(5) . ?
O2 C21 1.253(5) . ?
O3 C22 1.252(5) . ?
O4 C22 1.266(5) . ?
O5 C2 1.252(5) . ?
O5 Dy2A 2.173(9) . ?
O6 C2 1.242(5) . ?
O7 C1 1.257(5) . ?
O8 C1 1.250(5) . ?
O9 C24 1.25(2) . ?
O10 C24 1.39(5) . ?
O11 C1A 1.26(6) . ?
O13 C34 1.253(6) . ?
O14 C35 1.217(8) . ?
O14 Dy2A 2.214(14) . ?
N1 C10 1.344(5) . ?
N2 C11 1.341(5) . ?
N3BB C31B 1.424(14) . ?
N4 C34 1.295(6) . ?
N4 C36 1.439(8) . ?
N4 C37 1.457(7) . ?
N5BB C40 1.425(14) . ?
N6B C35 1.283(13) . ?
N6B C38B 1.422(13) . ?
N6B C39A 1.458(14) . ?
C1 C5 1.494(5) . ?
C2 C3 1.503(5) . ?
C3 C4 1.387(5) . ?
C3 C8 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(5) . ?
C5 C6 1.387(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 C8 1.389(5) . ?
C7 C9 1.480(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.432(5) . ?
C9 C14 1.366(6) . ?
C10 C11 1.439(5) . ?
C11 C12 1.426(5) . ?
C12 C13 1.374(5) . ?
C12 C15 1.481(5) . ?
O12 C23 1.30(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.412(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(5) . ?
C15 C20 1.389(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(5) . ?
C17 C18 1.392(5) . ?
C17 C22 1.495(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(5) . ?
C19 C20 1.393(5) . ?
C19 C21 1.499(5) . ?
C20 H20 0.9300 . ?
C23 C26 1.54(5) . ?
C23 O17 1.28(6) . ?
C23 O17 13.89(6) 2_756 ?
C24 C30 1.51(2) . ?
C30 C25 1.3900 . ?
C30 C29 1.3900 . ?
C30 C1B 1.49(2) 2_756 ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C32B 1.55(2) . ?
C29 H29 0.9300 . ?
C32B C31B 1.41(2) . ?
C32B C33 1.37(2) . ?
C31B C40 1.433(15) . ?
C1J C1I 1.39(2) . ?
C1J C1F 1.49(2) . ?
C1J C40 1.44(2) . ?
C1I H1I 0.9300 . ?
C1I C33 1.423(15) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9300 . ?
C35 H35 0.9300 . ?
C35 N6A 1.302(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38B H38A 0.9600 . ?
C38B H38B 0.9600 . ?
C38B H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 N6A 1.469(14) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
O15 C1B 1.29(2) . ?
O16 C1B 1.13(5) . ?
C1A C1D 1.50(5) . ?
C1A O18 12.70(5) 2_756 ?
C1A O18 1.24(5) . ?
C1B C1H 1.48(2) . ?
C1G H1G 0.9300 . ?
C1G C1H 1.3900 . ?
C1G C1F 1.3900 . ?
C1H C1C 1.3900 . ?
C1C H1C 0.9300 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9300 . ?
C1E C1F 1.3900 . ?
N6A C38A 1.433(13) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?

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 Dy1 O6 84.76(10) 1_654 1_655 ?
O2 Dy1 O7 74.58(10) 1_654 . ?
O2 Dy1 O8 114.72(11) 1_654 . ?
O2 Dy1 O13 100.99(12) 1_654 . ?
O2 Dy1 O17 85.7(5) 1_654 . ?
O6 Dy1 O7 144.54(11) 1_655 . ?
O6 Dy1 O8 158.92(10) 1_655 . ?
O6 Dy1 O13 75.99(12) 1_655 . ?
O6 Dy1 O17 86.0(5) 1_655 . ?
O8 Dy1 O7 54.28(10) . . ?
O11 Dy1 O2 90.0(6) 2_756 1_654 ?
O11 Dy1 O6 79.9(6) 2_756 1_655 ?
O11 Dy1 O7 127.6(5) 2_756 . ?
O11 Dy1 O8 91.6(6) 2_756 . ?
O11 Dy1 O13 152.4(5) 2_756 . ?
O11 Dy1 O17 7.8(10) 2_756 . ?
O13 Dy1 O7 80.00(12) . . ?
O13 Dy1 O8 106.23(12) . . ?
O17 Dy1 O7 120.0(5) . . ?
O17 Dy1 O8 87.5(5) . . ?
O17 Dy1 O13 160.0(5) . . ?
O5 Dy2 O14 85.25(14) . . ?
N1 S1 N2 101.39(19) . . ?
N5BB S2BB N3BB 99.7(5) . . ?
C21 O2 Dy1 149.2(3) . 1_456 ?
C2 O5 Dy2 149.4(3) . . ?
C2 O5 Dy2A 152.9(4) . . ?
C2 O6 Dy1 173.7(3) . 1_455 ?
C1 O7 Dy1 90.1(2) . . ?
C1 O8 Dy1 94.7(2) . . ?
C34 O13 Dy1 122.7(3) . . ?
C35 O14 Dy2 128.5(5) . . ?
C35 O14 Dy2A 131.0(5) . . ?
C10 N1 S1 106.1(3) . . ?
C11 N2 S1 106.3(3) . . ?
C31B N3BB S2BB 109.7(7) . . ?
C34 N4 C36 120.0(5) . . ?
C34 N4 C37 121.3(5) . . ?
C36 N4 C37 118.7(5) . . ?
C40 N5BB S2BB 109.7(7) . . ?
C35 N6B C38B 129.8(14) . . ?
C35 N6B C39A 126.8(14) . . ?
C38B N6B C39A 103.4(12) . . ?
O7 C1 C5 120.3(4) . . ?
O8 C1 O7 120.8(4) . . ?
O8 C1 C5 118.8(4) . . ?
O5 C2 C3 117.8(3) . . ?
O6 C2 O5 124.1(4) . . ?
O6 C2 C3 118.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C8 120.1(4) . . ?
C8 C3 C2 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C1 121.2(3) . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 C1 118.7(3) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 C9 119.8(3) . . ?
C8 C7 C9 121.6(3) . . ?
C3 C8 C7 120.8(4) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C7 121.5(4) . . ?
C14 C9 C7 122.7(4) . . ?
C14 C9 C10 115.8(4) . . ?
N1 C10 C9 126.3(4) . . ?
N1 C10 C11 113.2(4) . . ?
C9 C10 C11 120.5(4) . . ?
N2 C11 C10 113.0(4) . . ?
N2 C11 C12 125.5(4) . . ?
C12 C11 C10 121.4(4) . . ?
C11 C12 C15 122.7(4) . . ?
C13 C12 C11 115.9(4) . . ?
C13 C12 C15 121.4(4) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 123.6(4) . . ?
C9 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C12 121.8(3) . . ?
C16 C15 C20 118.8(4) . . ?
C20 C15 C12 119.4(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C22 119.3(3) . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 C22 119.8(3) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C21 120.6(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C21 119.4(3) . . ?
C15 C20 C19 121.2(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
O1 C21 O2 124.2(4) . . ?
O1 C21 C19 116.8(3) . . ?
O2 C21 C19 119.0(3) . . ?
O3 C22 O4 120.5(4) . . ?
O3 C22 C17 120.1(4) . . ?
O4 C22 C17 119.3(4) . . ?
O12 C23 C26 113(4) . . ?
O12 C23 O17 75(2) . 2_756 ?
C26 C23 O17 39(2) . 2_756 ?
O17 C23 O12 127(4) . . ?
O17 C23 C26 115(4) . . ?
O17 C23 O17 153(2) . 2_756 ?
O9 C24 O10 130(2) . . ?
O9 C24 C30 116.8(13) . . ?
O10 C24 C30 113.3(19) . . ?
C25 C30 C24 119.2(10) . . ?
C25 C30 C29 120.0 . . ?
C25 C30 C1B 127.6(12) . 2_756 ?
C29 C30 C24 120.3(10) . . ?
C29 C30 C1B 110.7(11) . 2_756 ?
C1B C30 C24 11.0(8) 2_756 . ?
C30 C25 H25 120.0 . . ?
C30 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C23 118(2) . . ?
C27 C26 C23 121(2) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32B 117.7(12) . . ?
C29 C28 C32B 122.2(12) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31B C32B C28 123.4(15) . . ?
C33 C32B C28 122.6(16) . . ?
C33 C32B C31B 114.0(14) . . ?
N3BB C31B C40 110.0(9) . . ?
C32B C31B N3BB 126.2(11) . . ?
C32B C31B C40 122.3(12) . . ?
C1I C1J C1F 123.1(16) . . ?
C1I C1J C40 112.5(15) . . ?
C40 C1J C1F 124.2(16) . . ?
C1J C1I H1I 118.1 . . ?
C1J C1I C33 123.8(12) . . ?
C33 C1I H1I 118.1 . . ?
C32B C33 C1I 123.6(12) . . ?
C32B C33 H33 118.2 . . ?
C1I C33 H33 118.2 . . ?
O13 C34 N4 124.1(5) . . ?
O13 C34 H34 117.9 . . ?
N4 C34 H34 117.9 . . ?
O14 C35 N6B 126.8(11) . . ?
O14 C35 H35A 116.6 . . ?
O14 C35 H35 117.9 . . ?
O14 C35 N6A 124.2(11) . . ?
N6B C35 H35A 116.6 . . ?
N6A C35 H35 117.9 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6B C38B H38A 109.5 . . ?
N6B C38B H38B 109.5 . . ?
N6B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6A C39 H39A 109.5 . . ?
N6A C39 H39B 109.5 . . ?
N6A C39 H39C 109.5 . . ?
N6B C39A H39D 109.5 . . ?
N6B C39A H39E 109.5 . . ?
N6B C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
O5 Dy2A O14 91.7(6) . . ?
C24 O15 C1B 9.2(15) 2_756 . ?
C23 O17 Dy1 137(2) . . ?
O11 C1A O11 157(3) . 2_756 ?
O11 C1A C1D 117(4) . . ?
O11 C1A O18 149(3) . 2_756 ?
C1D C1A O11 39.6(19) . 2_756 ?
C1D C1A O18 32.0(19) . 2_756 ?
O18 C1A O11 7.73(13) 2_756 2_756 ?
O18 C1A O11 85(3) . 2_756 ?
O18 C1A O11 117(4) . . ?
O18 C1A C1D 123(4) . . ?
O18 C1A O18 93(3) . 2_756 ?
O15 C1B C1H 119.9(13) . . ?
O16 C1B O15 115(2) . . ?
O16 C1B C1H 125(2) . . ?
C1H C1G H1G 120.0 . . ?
C1H C1G C1F 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C1B C1H C24 10.8(8) . 2_756 ?
C1G C1H C24 125.1(11) . 2_756 ?
C1G C1H C1B 116.0(10) . . ?
C1G C1H C1C 120.0 . . ?
C1C C1H C24 114.4(11) . 2_756 ?
C1C C1H C1B 124.0(10) . . ?
C1H C1C H1C 120.0 . . ?
C1D C1C C1H 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D C1A 122(2) . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D C1A 118(2) . . ?
C1D C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1G C1F C1J 116.2(13) . . ?
C1E C1F C1J 123.6(13) . . ?
C1E C1F C1G 120.0 . . ?
N5BB C40 C31B 110.8(9) . . ?
N5BB C40 C1J 125.6(12) . . ?
C31B C40 C1J 122.3(12) . . ?
C35 N6A C39 124.3(14) . . ?
C35 N6A C38A 113.4(14) . . ?
C38A N6A C39 121.6(13) . . ?
N6A C38A H38D 109.5 . . ?
N6A C38A H38E 109.5 . . ?
N6A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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
Dy1 O2 C21 O1 48.5(8) 1_456 . . . ?
Dy1 O2 C21 C19 -130.6(4) 1_456 . . . ?
Dy1 O7 C1 O8 -2.5(4) . . . . ?
Dy1 O7 C1 C5 175.5(4) . . . . ?
Dy1 O8 C1 O7 2.6(5) . . . . ?
Dy1 O8 C1 C5 -175.4(3) . . . . ?
Dy1 O13 C34 N4 132.5(4) . . . . ?
Dy2 O5 C2 O6 -41.1(9) . . . . ?
Dy2 O5 C2 C3 139.4(5) . . . . ?
Dy2 O14 C35 N6A -176.8(12) . . . . ?
S1 N1 C10 C9 -177.9(4) . . . . ?
S1 N1 C10 C11 -0.4(5) . . . . ?
S1 N2 C11 C10 -0.9(5) . . . . ?
S1 N2 C11 C12 177.7(4) . . . . ?
S2BB N3BB C31B C32B -168.6(10) . . . . ?
S2BB N3BB C31B C40 -2.4(11) . . . . ?
S2BB N5BB C40 C31B 3.4(12) . . . . ?
S2BB N5BB C40 C1J 170.7(10) . . . . ?
O5 C2 C3 C4 -15.5(6) . . . . ?
O5 C2 C3 C8 166.6(4) . . . . ?
O6 C2 C3 C4 164.9(4) . . . . ?
O6 C2 C3 C8 -13.0(6) . . . . ?
O7 C1 C5 C4 31.6(6) . . . . ?
O7 C1 C5 C6 -148.7(4) . . . . ?
O8 C1 C5 C4 -150.3(4) . . . . ?
O8 C1 C5 C6 29.3(6) . . . . ?
O9 C24 C30 C25 14.4(19) . . . . ?
O9 C24 C30 C29 -173.3(15) . . . . ?
O9 C24 C30 C1B 156(8) . . . 2_756 ?
O10 C24 C30 C25 -169(3) . . . . ?
O10 C24 C30 C29 3(4) . . . . ?
O10 C24 C30 C1B -27(7) . . . 2_756 ?
O11 C1A C1D C1C 10(5) . . . . ?
O11 C1A C1D C1C -172(3) 2_756 . . . ?
O11 C1A C1D C1E 1.5(11) 2_756 . . . ?
O11 C1A C1D C1E -176(3) . . . . ?
O14 C35 N6A C39 -160.0(13) . . . . ?
O14 C35 N6A C38A 10(2) . . . . ?
N1 S1 N2 C11 0.6(4) . . . . ?
N1 C10 C11 N2 0.9(6) . . . . ?
N1 C10 C11 C12 -177.7(4) . . . . ?
N2 S1 N1 C10 -0.1(4) . . . . ?
N2 C11 C12 C13 -174.8(4) . . . . ?
N2 C11 C12 C15 5.3(7) . . . . ?
N3BB S2BB N5BB C40 -4.4(10) . . . . ?
N3BB C31B C40 N5BB -0.6(12) . . . . ?
N3BB C31B C40 C1J -168.3(10) . . . . ?
N5BB S2BB N3BB C31B 4.1(10) . . . . ?
C1 C5 C6 C7 178.6(4) . . . . ?
C2 C3 C4 C5 -176.6(4) . . . . ?
C2 C3 C8 C7 179.3(4) . . . . ?
C3 C4 C5 C1 178.5(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C3 C8 C7 1.4(7) . . . . ?
C4 C5 C6 C7 -1.8(7) . . . . ?
C5 C6 C7 C8 4.4(7) . . . . ?
C5 C6 C7 C9 -178.9(4) . . . . ?
C6 C7 C8 C3 -4.2(6) . . . . ?
C6 C7 C9 C10 143.0(4) . . . . ?
C6 C7 C9 C14 -36.1(6) . . . . ?
C7 C9 C10 N1 -5.8(7) . . . . ?
C7 C9 C10 C11 176.9(4) . . . . ?
C7 C9 C14 C13 -176.4(4) . . . . ?
C8 C3 C4 C5 1.3(6) . . . . ?
C8 C7 C9 C10 -40.4(6) . . . . ?
C8 C7 C9 C14 140.4(4) . . . . ?
C9 C7 C8 C3 179.1(4) . . . . ?
C9 C10 C11 N2 178.6(4) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C9 C14 C13 4.5(6) . . . . ?
C10 C11 C12 C13 3.6(6) . . . . ?
C10 C11 C12 C15 -176.3(4) . . . . ?
C11 C12 C13 C14 -3.3(6) . . . . ?
C11 C12 C15 C16 36.3(6) . . . . ?
C11 C12 C15 C20 -145.4(4) . . . . ?
C12 C13 C14 C9 -0.9(7) . . . . ?
C12 C15 C16 C17 175.9(4) . . . . ?
C12 C15 C20 C19 -177.0(4) . . . . ?
O12 C23 C26 C25 -175(2) . . . . ?
O12 C23 C26 C27 -7(4) . . . . ?
O12 C23 O17 Dy1 98(5) . . . . ?
C13 C12 C15 C16 -143.6(4) . . . . ?
C13 C12 C15 C20 34.7(6) . . . . ?
C14 C9 C10 N1 173.4(4) . . . . ?
C14 C9 C10 C11 -3.9(6) . . . . ?
C15 C12 C13 C14 176.6(4) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C22 -177.3(4) . . . . ?
C16 C15 C20 C19 1.3(7) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C16 C17 C22 O3 141.7(4) . . . . ?
C16 C17 C22 O4 -37.4(6) . . . . ?
C17 C18 C19 C20 -2.3(6) . . . . ?
C17 C18 C19 C21 175.6(4) . . . . ?
C18 C17 C22 O3 -36.8(6) . . . . ?
C18 C17 C22 O4 144.1(4) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C18 C19 C21 O1 -168.5(4) . . . . ?
C18 C19 C21 O2 10.7(6) . . . . ?
C20 C15 C16 C17 -2.4(6) . . . . ?
C20 C19 C21 O1 9.4(6) . . . . ?
C20 C19 C21 O2 -171.4(4) . . . . ?
C21 C19 C20 C15 -176.9(4) . . . . ?
C22 C17 C18 C19 179.7(4) . . . . ?
C23 C26 C27 C28 -169(3) . . . . ?
C24 C30 C25 C26 172.3(11) . . . . ?
C24 C30 C29 C28 -172.2(12) . . . . ?
C24 O15 C1B O16 136(11) 2_756 . . . ?
C24 O15 C1B C1H -52(9) 2_756 . . . ?
C24 C1H C1C C1D 171.8(14) 2_756 . . . ?
C30 C25 C26 C23 169(3) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C23 O17 Dy1 -108(3) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C32B -175.7(14) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C32B C31B -14.1(18) . . . . ?
C27 C28 C32B C33 162.1(11) . . . . ?
C28 C32B C31B N3BB -8(2) . . . . ?
C28 C32B C31B C40 -172.1(12) . . . . ?
C28 C32B C33 C1I 171.5(12) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C28 C32B C31B 170.3(10) . . . . ?
C29 C28 C32B C33 -13.5(19) . . . . ?
C32B C28 C29 C30 175.5(15) . . . . ?
C32B C31B C40 N5BB 166.2(11) . . . . ?
C32B C31B C40 C1J -1.5(14) . . . . ?
C31B C32B C33 C1I -11.9(16) . . . . ?
C1J C1I C33 C32B 2.3(14) . . . . ?
C1I C1J C1F C1G -168.9(10) . . . . ?
C1I C1J C1F C1E 5.7(19) . . . . ?
C1I C1J C40 N5BB -173.9(11) . . . . ?
C1I C1J C40 C31B -8.1(16) . . . . ?
C33 C32B C31B N3BB 176.0(11) . . . . ?
C33 C32B C31B C40 11.4(16) . . . . ?
C36 N4 C34 O13 -0.2(9) . . . . ?
C37 N4 C34 O13 179.6(5) . . . . ?
C38B N6B C35 O14 -26(3) . . . . ?
C39A N6B C35 O14 150.8(16) . . . . ?
Dy2A O5 C2 O6 -34.9(12) . . . . ?
Dy2A O5 C2 C3 145.6(8) . . . . ?
Dy2A O14 C35 N6B -155.6(11) . . . . ?
O15 C1B C1H C24 28(6) . . . 2_756 ?
O15 C1B C1H C1G 177.2(14) . . . . ?
O15 C1B C1H C1C 0(2) . . . . ?
O16 C1B C1H C24 -161(9) . . . 2_756 ?
O16 C1B C1H C1G -12(5) . . . . ?
O16 C1B C1H C1C 171(4) . . . . ?
O17 C23 C26 C25 -163(3) 2_756 . . . ?
O17 C23 C26 C25 27(4) . . . . ?
O17 C23 C26 C27 5.8(10) 2_756 . . . ?
O17 C23 C26 C27 -164(2) . . . . ?
O17 C23 O17 Dy1 -122(4) 2_756 . . . ?
C1A C1D C1E C1F -174(2) . . . . ?
C1B C30 C25 C26 163.7(14) 2_756 . . . ?
C1B C30 C29 C28 -166.2(13) 2_756 . . . ?
C1B C1H C1C C1D 177.4(13) . . . . ?
C1G C1H C1C C1D 0.0 . . . . ?
C1H C1G C1F C1J 174.8(14) . . . . ?
C1H C1G C1F C1E 0.0 . . . . ?
C1H C1C C1D C1A 174(3) . . . . ?
C1H C1C C1D C1E 0.0 . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1J -174.4(15) . . . . ?
C1D C1E C1F C1G 0.0 . . . . ?
C1F C1J C1I C33 -177.5(12) . . . . ?
C1F C1J C40 N5BB 12(2) . . . . ?
C1F C1J C40 C31B 177.3(12) . . . . ?
C1F C1G C1H C24 -170.9(15) . . . 2_756 ?
C1F C1G C1H C1B -177.6(12) . . . . ?
C1F C1G C1H C1C 0.0 . . . . ?
O18 C1A C1D C1C 169(2) . . . . ?
O18 C1A C1D C1C -170(4) 2_756 . . . ?
O18 C1A C1D C1E -17(5) . . . . ?
O18 C1A C1D C1E 3.9(18) 2_756 . . . ?
C40 C1J C1I C33 7.9(16) . . . . ?
C40 C1J C1F C1G 5.1(18) . . . . ?
C40 C1J C1F C1E 179.7(10) . . . . ?

_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_JXUST-40a
_database_code_depnum_ccdc_archive 'CCDC 2308835'
loop_
_audit_author_name
_audit_author_address
'Jin-Jin Wang'
;Jiangxi University of Science and Technology
China
;

_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_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         'C66 H32 Gd4 N6 O28 S3, 6[H2O]'
_chemical_formula_sum            'C66 H44 Gd4 N6 O34 S3'
_chemical_formula_weight         2190.25
_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      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                   11.0108(10)
_cell_length_b                   11.1168(10)
_cell_length_c                   15.8231(14)
_cell_angle_alpha                104.973(3)
_cell_angle_beta                 109.460(3)
_cell_angle_gamma                90.221(3)
_cell_volume                     1755.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      54.975
_cell_measurement_theta_min      5.706
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19408
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3921
_reflns_number_total             6112
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         3.791
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     660
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.029
_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)+(0.0789P)²+5.3581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Gd1-O1W
 2.26 with sigma of 0.01
 Gd2-O2W
 2.25 with sigma of 0.01
 S1-N3 = S1-N4
 1.6 with sigma of 0.02
 N3-C31 = N4-C33
 1.45 with sigma of 0.02
 H1WB-O5
 2.261 with sigma of 0.02
 H2WA-O6_$3
 2.261 with sigma of 0.02
 H2WB-O8_$1
 2.164 with sigma of 0.02
 C1K-C1A \\sim C33-C1I
 with sigma of 0.02
 C31-C30 \\sim C28-C1C
 with sigma of 0.02
 C32-C29 \\sim C1J-C1B
 with sigma of 0.02
2. Restrained planarity
 S1, N3, N4, C31, C32, C33, C1A, C1B, C1C
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq,
Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O4) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(S1) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O1W) = Uanis(O5)
Uanis(O3) = Uanis(O4)
4. Others
 Fixed Sof: S1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N3(0.5) N4(0.5) C23(0.5)
 C24(0.5) C29(0.5) C28(0.5) H28(0.5) C27(0.5) C26(0.5) H26(0.5) C25(0.5)
 C30(0.5) H30(0.5) C32(0.5) C31(0.5) C33(0.5) C1B(0.5) C1A(0.5) H1A(0.5)
 C1C(0.5) H1C(0.5) O13(0.5) O14(0.5) O15(0.5) O16(0.5) C1D(0.5) C1E(0.5)
 C1J(0.5) C1I(0.5) H1I(0.5) C1H(0.5) C1G(0.5) H1G(0.5) C1F(0.5) C1K(0.5)
 H1K(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C4(H4), C11(H11), C12(H12), C20(H20), C16(H16), C18(H18),
 C28(H28), C26(H26), C30(H30), C1A(H1A), C1C(H1C), C1I(H1I), C1G(H1G), C1K(H1K)
5.c Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C3,C4), C20(C15,C16,C17,C18,C19), C29(C28,C27,C26,C25,C30),
 C32(C31,C33,C1B,C1A,C1C), C1J(C1I,C1H,C1G,C1F,C1K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.33013(5) 0.36316(6) 0.83267(4) 0.0295(2) Uani 1 1 d D . . . .
Gd2 Gd 0.50807(5) 0.35098(7) 1.55362(4) 0.0290(2) Uani 1 1 d D . . . .
S1 S 0.0154(8) 0.0364(8) 0.7846(5) 0.057(2) Uani 0.5 1 d D U P A -1
S2 S -0.3587(3) 0.0909(4) 0.0994(2) 0.0454(9) Uani 1 1 d . U . . .
O1 O 0.445(3) 0.306(2) 0.971(2) 0.031(6) Uani 0.5 1 d . U P A -1
O1W O 0.3192(9) 0.1514(7) 0.7775(7) 0.062(2) Uani 1 1 d D . . . .
H1WA H 0.369265 0.121543 0.830601 0.093 Uiso 1 1 d R U . . .
H1WB H 0.310175 0.230093 0.745651 0.093 Uiso 1 1 d DR U . . .
O2 O 0.576(3) 0.452(2) 1.109(2) 0.037(7) Uani 0.5 1 d . U P A -1
O2W O 0.4632(12) 0.1461(8) 1.5494(9) 0.094(4) Uani 1 1 d D . . . .
H2WA H 0.384443 0.178566 1.550169 0.141 Uiso 1 1 d DR U . . .
H2WB H 0.529193 0.142006 1.530159 0.141 Uiso 1 1 d DR U . . .
O3 O 0.496(4) 0.422(3) 1.407(3) 0.019(4) Uani 0.5 1 d . U P A -1
O4 O 0.385(2) 0.2436(19) 1.3876(17) 0.019(4) Uani 0.5 1 d . U P A -1
O5 O 0.2428(9) 0.3961(10) 0.6902(7) 0.062(2) Uani 1 1 d D U . . .
O6 O 0.3175(8) 0.3705(9) 0.5746(6) 0.050(2) Uani 1 1 d . U . . .
O7 O -0.2670(8) 0.4279(10) 0.5865(6) 0.052(3) Uani 1 1 d . U . . .
O8 O -0.3404(9) 0.2422(10) 0.4889(7) 0.060(3) Uani 1 1 d . U . . .
O9 O 0.0920(9) 0.3060(11) -0.2184(7) 0.060(3) Uani 1 1 d . U . . .
O10 O 0.1951(8) 0.4064(10) -0.0758(6) 0.050(2) Uani 1 1 d . U . . .
O11 O -0.4806(8) 0.3361(10) -0.1953(6) 0.048(2) Uani 1 1 d . U . . .
O12 O -0.3947(8) 0.3522(10) -0.2971(6) 0.050(2) Uani 1 1 d . U . . .
N1 N -0.2640(10) 0.1520(10) 0.2045(7) 0.036(2) Uani 1 1 d . U . . .
N2 N -0.2938(9) 0.1568(10) 0.0442(7) 0.033(2) Uani 1 1 d . U . . .
N3 N 0.1134(17) 0.0883(17) 0.8880(11) 0.045(4) Uani 0.5 1 d D U P A -1
N4 N -0.0897(17) -0.0397(16) 0.8040(13) 0.045(4) Uani 0.5 1 d D U P A -1
C1 C 0.2264(12) 0.3720(15) 0.6045(9) 0.040(3) Uani 1 1 d . U . . .
C2 C -0.2528(12) 0.3357(16) 0.5280(10) 0.044(3) Uani 1 1 d . U . . .
C5 C 0.0924(5) 0.3524(9) 0.5362(4) 0.035(2) Uani 1 1 d G U . . .
C6 C 0.0737(6) 0.3299(9) 0.4419(5) 0.033(3) Uani 1 1 d G U . . .
H6 H 0.144582 0.329498 0.422443 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0511(7) 0.3080(9) 0.3768(3) 0.030(2) Uani 1 1 d G U . . .
C8 C -0.1571(5) 0.3086(9) 0.4059(4) 0.039(3) Uani 1 1 d G U . . .
H8 H -0.240521 0.293960 0.362368 0.047 Uiso 1 1 calc R U . . .
C3 C -0.1384(6) 0.3311(9) 0.5002(5) 0.039(3) Uani 1 1 d G U . . .
C4 C -0.0136(7) 0.3530(9) 0.5653(4) 0.035(3) Uani 1 1 d G U . . .
H4 H -0.001116 0.368032 0.628422 0.042 Uiso 1 1 calc R U . . .
C9 C -0.1738(11) 0.2284(12) 0.2012(8) 0.028(2) Uani 1 1 d . U . . .
C10 C -0.0670(10) 0.3004(12) 0.2777(8) 0.027(2) Uani 1 1 d . U . . .
C11 C 0.0157(11) 0.3656(12) 0.2566(8) 0.028(2) Uani 1 1 d . U . . .
H11 H 0.088239 0.410516 0.304921 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0005(11) 0.3699(12) 0.1664(8) 0.029(2) Uani 1 1 d . U . . .
H12 H 0.061727 0.417518 0.157769 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1031(10) 0.3077(12) 0.0896(8) 0.025(2) Uani 1 1 d . U . . .
C14 C -0.1917(11) 0.2331(12) 0.1089(8) 0.026(2) Uani 1 1 d . U . . .
C20 C -0.2431(5) 0.3212(8) -0.0668(4) 0.023(2) Uani 1 1 d G U . . .
H20 H -0.315756 0.314903 -0.050083 0.028 Uiso 1 1 calc R U . . .
C15 C -0.1204(6) 0.3213(8) -0.0032(4) 0.028(2) Uani 1 1 d G U . . .
C16 C -0.0119(5) 0.3308(8) -0.0283(4) 0.030(2) Uani 1 1 d G U . . .
H16 H 0.070214 0.330839 0.014261 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0261(5) 0.3402(8) -0.1169(5) 0.030(2) Uani 1 1 d G U . . .
C18 C -0.1488(6) 0.3401(8) -0.1805(4) 0.029(2) Uani 1 1 d G U . . .
H18 H -0.158320 0.346353 -0.239832 0.035 Uiso 1 1 calc R U . . .
C19 C -0.2573(5) 0.3306(8) -0.1555(4) 0.028(2) Uani 1 1 d G U . . .
C21 C -0.3862(11) 0.3408(14) -0.2207(8) 0.035(2) Uani 1 1 d . U . . .
C22 C 0.0931(12) 0.3517(15) -0.1389(9) 0.041(3) Uani 1 1 d . U . . .
C23 C 0.487(6) 0.346(4) 1.064(4) 0.030(6) Uani 0.5 1 d . U P A -1
C24 C 0.419(3) 0.352(3) 1.360(2) 0.018(5) Uani 0.5 1 d . U P A -1
C29 C 0.240(3) 0.169(3) 1.1038(14) 0.031(5) Uani 0.5 1 d DG U P A -1
C28 C 0.304(3) 0.225(3) 1.0594(18) 0.029(6) Uani 0.5 1 d DG U P A -1
H28 H 0.275611 0.204143 0.994649 0.034 Uiso 0.5 1 calc R U P A -1
C27 C 0.411(3) 0.312(3) 1.112(3) 0.025(5) Uani 0.5 1 d G U P A -1
C26 C 0.454(3) 0.342(3) 1.209(3) 0.026(5) Uani 0.5 1 d G U P A -1
H26 H 0.525633 0.400408 1.243650 0.031 Uiso 0.5 1 calc R U P A -1
C25 C 0.390(3) 0.286(2) 1.2530(17) 0.020(5) Uani 0.5 1 d G U P A -1
C30 C 0.283(3) 0.199(2) 1.2006(14) 0.022(5) Uani 0.5 1 d DG U P A -1
H30 H 0.240520 0.161713 1.230338 0.026 Uiso 0.5 1 calc R U P A -1
C32 C 0.119(3) 0.070(3) 1.0470(14) 0.035(4) Uani 0.5 1 d DG U P A -1
C31 C 0.067(3) 0.043(3) 0.9504(14) 0.041(4) Uani 0.5 1 d DG U P A -1
C33 C -0.049(3) -0.033(3) 0.9016(14) 0.041(4) Uani 0.5 1 d DG U P A -1
C1B C -0.113(3) -0.081(3) 0.9495(14) 0.032(4) Uani 0.5 1 d DG U P A -1
C1A C -0.062(3) -0.054(3) 1.0461(14) 0.035(5) Uani 0.5 1 d DG U P A -1
H1A H -0.104671 -0.086518 1.078105 0.042 Uiso 0.5 1 calc R U P A -1
C1C C 0.054(3) 0.021(3) 1.0948(14) 0.038(5) Uani 0.5 1 d DG U P A -1
H1C H 0.088968 0.039516 1.159470 0.045 Uiso 0.5 1 calc R U P A -1
O13 O -0.446(3) -0.343(2) 1.0223(19) 0.019(5) Uani 0.5 1 d . U P A -1
O14 O -0.594(2) -0.423(2) 0.8895(17) 0.019(5) Uani 0.5 1 d . U P A -1
O15 O -0.490(4) -0.449(3) 0.592(3) 0.046(8) Uani 0.5 1 d . U P A -1
O16 O -0.368(2) -0.283(2) 0.6028(17) 0.038(6) Uani 0.5 1 d . U P A -1
C1D C -0.488(5) -0.369(3) 0.939(3) 0.018(5) Uani 0.5 1 d . U P A -1
C1E C -0.421(3) -0.314(3) 0.647(2) 0.022(5) Uani 0.5 1 d . U P A -1
C1J C -0.240(2) -0.173(3) 0.8922(13) 0.026(5) Uani 0.5 1 d DG U P A -1
C1I C -0.316(3) -0.212(3) 0.9373(17) 0.019(5) Uani 0.5 1 d DG U P A -1
H1I H -0.295891 -0.177779 1.001098 0.023 Uiso 0.5 1 calc R U P A -1
C1H C -0.422(3) -0.300(3) 0.887(2) 0.017(5) Uani 0.5 1 d G U P A -1
C1G C -0.452(2) -0.351(3) 0.791(2) 0.021(5) Uani 0.5 1 d G U P A -1
H1G H -0.522504 -0.410387 0.757691 0.025 Uiso 0.5 1 calc R U P A -1
C1F C -0.376(3) -0.313(2) 0.7464(16) 0.021(5) Uani 0.5 1 d G U P A -1
C1K C -0.271(2) -0.224(2) 0.7968(14) 0.023(5) Uani 0.5 1 d DG U P A -1
H1K H -0.219933 -0.197945 0.766676 0.027 Uiso 0.5 1 calc R U P A -1


_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 2.38(3) . ?
Gd1 O1W 2.277(8) . ?
Gd1 H1WB 1.6958 . ?
Gd1 O5 2.264(10) . ?
Gd1 O9 2.498(9) 1_556 ?
Gd1 O10 2.371(9) 1_556 ?
Gd1 O11 2.276(8) 1_656 ?
Gd1 C22 2.801(12) 1_556 ?
Gd2 O2W 2.309(8) . ?
Gd2 H2WA 2.3251 . ?
Gd2 H2WB 2.2815 . ?
Gd2 O3 2.59(4) . ?
Gd2 O4 2.48(2) . ?
Gd2 O6 2.234(8) 1_556 ?
Gd2 O7 2.455(8) 1_656 ?
Gd2 O8 2.410(10) 1_656 ?
Gd2 O12 2.241(8) 1_657 ?
S1 N3 1.583(16) . ?
S1 N4 1.585(15) . ?
S2 N1 1.603(10) . ?
S2 N2 1.597(10) . ?
O1 C23 1.33(6) . ?
O1W H1WA 0.9781 . ?
O1W H1WB 1.1066 . ?
O2 C23 1.39(6) . ?
O2W H2WA 0.9428 . ?
O2W H2WB 0.8745 . ?
O3 C24 1.07(5) . ?
O4 C24 1.47(4) . ?
O5 C1 1.262(15) . ?
O6 C1 1.241(14) . ?
O7 C2 1.241(16) . ?
O8 C2 1.287(17) . ?
O9 C22 1.226(15) . ?
O10 C22 1.250(15) . ?
O11 C21 1.238(13) . ?
O12 C21 1.221(13) . ?
N1 C9 1.327(15) . ?
N2 C14 1.345(15) . ?
N3 C31 1.442(18) . ?
N4 C33 1.438(18) . ?
C1 C5 1.485(13) . ?
C2 C3 1.463(14) . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 C10 1.498(12) . ?
C8 H8 0.9300 . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C9 C10 1.425(16) . ?
C9 C14 1.422(15) . ?
C10 C11 1.338(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(16) . ?
C13 C14 1.433(15) . ?
C13 C15 1.465(11) . ?
C20 H20 0.9300 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.478(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C21 1.476(12) . ?
C23 C27 1.41(6) . ?
C24 C25 1.59(4) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C29 C32 1.575(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 C30 1.3900 . ?
C30 H30 0.9300 . ?
C32 C31 1.3900 . ?
C32 C1C 1.3900 . ?
C31 C33 1.3900 . ?
C33 C1B 1.3900 . ?
C1B C1A 1.3900 . ?
C1B C1J 1.579(12) . ?
C1A H1A 0.9300 . ?
C1A C1C 1.3900 . ?
C1C H1C 0.9300 . ?
O13 C1D 1.19(5) . ?
O14 C1D 1.22(5) . ?
O15 C1E 1.57(5) . ?
O16 C1E 1.16(4) . ?
C1D C1H 1.59(5) . ?
C1E C1F 1.47(5) . ?
C1J C1I 1.3900 . ?
C1J C1K 1.3900 . ?
C1I H1I 0.9300 . ?
C1I C1H 1.3900 . ?
C1H C1G 1.3900 . ?
C1G H1G 0.9300 . ?
C1G C1F 1.3900 . ?
C1F C1K 1.3900 . ?
C1K H1K 0.9300 . ?

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 H1WB 104.2 . . ?
O1 Gd1 O9 111.8(8) . 1_556 ?
O1 Gd1 C22 93.3(8) . 1_556 ?
O1W Gd1 O1 78.4(7) . . ?
O1W Gd1 H1WB 27.7 . . ?
O1W Gd1 O9 79.2(4) . 1_556 ?
O1W Gd1 O10 107.4(4) . 1_556 ?
O1W Gd1 C22 92.7(4) . 1_556 ?
O5 Gd1 O1 170.1(8) . . ?
O5 Gd1 O1W 95.0(4) . . ?
O5 Gd1 H1WB 68.1 . . ?
O5 Gd1 O9 73.7(3) . 1_556 ?
O5 Gd1 O10 113.8(3) . 1_556 ?
O5 Gd1 O11 88.1(3) . 1_656 ?
O5 Gd1 C22 94.4(4) . 1_556 ?
O9 Gd1 H1WB 78.9 1_556 . ?
O9 Gd1 C22 26.0(3) 1_556 1_556 ?
O10 Gd1 O1 75.5(8) 1_556 . ?
O10 Gd1 H1WB 123.8 1_556 . ?
O10 Gd1 O9 52.3(3) 1_556 1_556 ?
O10 Gd1 C22 26.3(3) 1_556 1_556 ?
O11 Gd1 O1 83.3(8) 1_656 . ?
O11 Gd1 O1W 77.6(4) 1_656 . ?
O11 Gd1 H1WB 71.0 1_656 . ?
O11 Gd1 O9 149.0(3) 1_656 1_556 ?
O11 Gd1 O10 156.5(3) 1_656 1_556 ?
O11 Gd1 C22 170.1(4) 1_656 1_556 ?
C22 Gd1 H1WB 101.1 1_556 . ?
O2W Gd2 H2WA 23.5 . . ?
O2W Gd2 H2WB 22.0 . . ?
O2W Gd2 O3 123.5(8) . . ?
O2W Gd2 O4 74.6(6) . . ?
O2W Gd2 O7 118.7(4) . 1_656 ?
O2W Gd2 O8 77.0(4) . 1_656 ?
H2WA Gd2 H2WB 44.8 . . ?
O3 Gd2 H2WA 124.1 . . ?
O3 Gd2 H2WB 111.3 . . ?
O4 Gd2 H2WA 72.6 . . ?
O4 Gd2 H2WB 71.8 . . ?
O4 Gd2 O3 51.7(9) . . ?
O6 Gd2 O2W 82.1(4) 1_556 . ?
O6 Gd2 H2WA 58.8 1_556 . ?
O6 Gd2 H2WB 103.6 1_556 . ?
O6 Gd2 O3 108.6(9) 1_556 . ?
O6 Gd2 O4 87.3(6) 1_556 . ?
O6 Gd2 O7 152.1(4) 1_556 1_656 ?
O6 Gd2 O8 154.4(4) 1_556 1_656 ?
O6 Gd2 O12 90.7(3) 1_556 1_657 ?
O7 Gd2 H2WA 141.4 1_656 . ?
O7 Gd2 H2WB 99.5 1_656 . ?
O7 Gd2 O3 76.7(9) 1_656 . ?
O7 Gd2 O4 115.0(6) 1_656 . ?
O8 Gd2 H2WA 98.7 1_656 . ?
O8 Gd2 H2WB 55.1 1_656 . ?
O8 Gd2 O3 72.2(9) 1_656 . ?
O8 Gd2 O4 73.1(6) 1_656 . ?
O8 Gd2 O7 53.5(3) 1_656 1_656 ?
O12 Gd2 O2W 77.8(4) 1_657 . ?
O12 Gd2 H2WA 82.8 1_657 . ?
O12 Gd2 H2WB 81.9 1_657 . ?
O12 Gd2 O3 152.2(9) 1_657 . ?
O12 Gd2 O4 152.3(6) 1_657 . ?
O12 Gd2 O7 77.1(3) 1_657 1_656 ?
O12 Gd2 O8 99.0(4) 1_657 1_656 ?
N3 S1 N4 99.1(11) . . ?
N2 S2 N1 100.5(5) . . ?
C23 O1 Gd1 143(3) . . ?
Gd1 O1W H1WA 106.0 . . ?
Gd1 O1W H1WB 45.5 . . ?
H1WA O1W H1WB 144.7 . . ?
Gd2 O2W H2WA 79.2 . . ?
Gd2 O2W H2WB 77.3 . . ?
H2WA O2W H2WB 149.9 . . ?
C24 O3 Gd2 95(3) . . ?
C24 O4 Gd2 90.3(17) . . ?
C1 O5 Gd1 152.5(10) . . ?
C1 O6 Gd2 165.0(8) . 1_554 ?
C2 O7 Gd2 92.2(8) . 1_454 ?
C2 O8 Gd2 93.2(9) . 1_454 ?
C22 O9 Gd1 90.9(8) . 1_554 ?
C22 O10 Gd1 96.4(8) . 1_554 ?
C21 O11 Gd1 166.1(9) . 1_454 ?
C21 O12 Gd2 157.2(8) . 1_453 ?
C9 N1 S2 107.3(8) . . ?
C14 N2 S2 106.4(8) . . ?
C31 N3 S1 109.6(14) . . ?
C33 N4 S1 109.7(15) . . ?
O5 C1 C5 118.9(10) . . ?
O6 C1 O5 122.9(12) . . ?
O6 C1 C5 118.1(10) . . ?
O7 C2 Gd2 61.4(7) . 1_454 ?
O7 C2 O8 120.3(12) . . ?
O7 C2 C3 121.4(12) . . ?
O8 C2 Gd2 59.5(7) . 1_454 ?
O8 C2 C3 118.3(13) . . ?
C3 C2 Gd2 170.9(9) . 1_454 ?
C6 C5 C1 119.2(6) . . ?
C6 C5 C4 120.0 . . ?
C4 C5 C1 120.8(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 118.0(6) . . ?
C8 C7 C10 121.5(6) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 C7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C8 C3 C2 118.1(7) . . ?
C8 C3 C4 120.0 . . ?
C4 C3 C2 121.9(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C9 C10 127.2(10) . . ?
N1 C9 C14 112.6(10) . . ?
C14 C9 C10 120.2(11) . . ?
C9 C10 C7 122.1(10) . . ?
C11 C10 C7 121.5(10) . . ?
C11 C10 C9 116.3(10) . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.7(11) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.5(11) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 114.5(10) . . ?
C12 C13 C15 121.6(10) . . ?
C14 C13 C15 123.9(10) . . ?
N2 C14 C9 113.1(10) . . ?
N2 C14 C13 125.2(10) . . ?
C9 C14 C13 121.6(10) . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C15 C13 121.1(6) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 C13 118.9(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C22 117.4(6) . . ?
C18 C17 C22 122.6(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C21 120.3(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C21 119.5(6) . . ?
O11 C21 C19 118.1(9) . . ?
O12 C21 O11 123.4(11) . . ?
O12 C21 C19 118.5(10) . . ?
O9 C22 Gd1 63.1(7) . 1_554 ?
O9 C22 O10 120.3(12) . . ?
O9 C22 C17 119.9(11) . . ?
O10 C22 Gd1 57.3(6) . 1_554 ?
O10 C22 C17 119.8(11) . . ?
C17 C22 Gd1 174.7(8) . 1_554 ?
O1 C23 O2 119(4) . . ?
O1 C23 C27 119(4) . . ?
O2 C23 C27 119(5) . . ?
O3 C24 O4 121(4) . . ?
O3 C24 C25 128(4) . . ?
O4 C24 C25 99(2) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C32 121.5(7) . . ?
C30 C29 C32 118.5(7) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C23 117(3) . . ?
C26 C27 C23 122(3) . . ?
C26 C27 C28 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.00(5) . . ?
C25 C26 H26 120.0 . . ?
C26 C25 C24 116(2) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C24 121(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C31 C32 C29 120.4(7) . . ?
C31 C32 C1C 120.0 . . ?
C1C C32 C29 119.2(7) . . ?
C32 C31 N3 129.1(12) . . ?
C33 C31 N3 110.8(12) . . ?
C33 C31 C32 120.0 . . ?
C31 C33 N4 110.7(13) . . ?
C31 C33 C1B 120.0 . . ?
C1B C33 N4 129.1(13) . . ?
C33 C1B C1A 120.0 . . ?
C33 C1B C1J 119.1(7) . . ?
C1A C1B C1J 120.8(7) . . ?
C1B C1A H1A 120.0 . . ?
C1C C1A C1B 120.0 . . ?
C1C C1A H1A 120.0 . . ?
C32 C1C H1C 120.0 . . ?
C1A C1C C32 120.0 . . ?
C1A C1C H1C 120.0 . . ?
O13 C1D O14 126(5) . . ?
O13 C1D C1H 119(4) . . ?
O14 C1D C1H 113(4) . . ?
O16 C1E O15 107(3) . . ?
O16 C1E C1F 132(3) . . ?
C1F C1E O15 106(3) . . ?
C1I C1J C1B 120.7(7) . . ?
C1I C1J C1K 120.0 . . ?
C1K C1J C1B 119.1(7) . . ?
C1J C1I H1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1I C1H C1D 120(3) . . ?
C1I C1H C1G 120.0 . . ?
C1G C1H C1D 118(3) . . ?
C1H C1G H1G 120.0 . . ?
C1F C1G C1H 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C1G C1F C1E 126(2) . . ?
C1G C1F C1K 120.0 . . ?
C1K C1F C1E 110(2) . . ?
C1J C1K H1K 120.0 . . ?
C1F C1K C1J 120.0 . . ?
C1F C1K H1K 120.0 . . ?

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 C23 O2 -63(7) . . . . ?
Gd1 O1 C23 C27 96(5) . . . . ?
Gd1 O5 C1 O6 -55(3) . . . . ?
Gd1 O5 C1 C5 129.0(16) . . . . ?
Gd1 O9 C22 O10 3.7(15) 1_554 . . . ?
Gd1 O9 C22 C17 -175.1(11) 1_554 . . . ?
Gd1 O10 C22 O9 -4.0(16) 1_554 . . . ?
Gd1 O10 C22 C17 174.8(10) 1_554 . . . ?
Gd1 O11 C21 O12 -39(5) 1_454 . . . ?
Gd1 O11 C21 C19 142(3) 1_454 . . . ?
Gd2 O3 C24 O4 -15(4) . . . . ?
Gd2 O3 C24 C25 -150(3) . . . . ?
Gd2 O4 C24 O3 16(4) . . . . ?
Gd2 O4 C24 C25 161.5(18) . . . . ?
Gd2 O6 C1 O5 32(5) 1_554 . . . ?
Gd2 O6 C1 C5 -152(3) 1_554 . . . ?
Gd2 O7 C2 O8 -8.8(14) 1_454 . . . ?
Gd2 O7 C2 C3 170.0(11) 1_454 . . . ?
Gd2 O8 C2 O7 8.9(14) 1_454 . . . ?
Gd2 O8 C2 C3 -169.9(10) 1_454 . . . ?
Gd2 O12 C21 O11 -16(4) 1_453 . . . ?
Gd2 O12 C21 C19 163.6(19) 1_453 . . . ?
S1 N3 C31 C32 -176.2(11) . . . . ?
S1 N3 C31 C33 0.0(12) . . . . ?
S1 N4 C33 C31 2.7(12) . . . . ?
S1 N4 C33 C1B 177.1(10) . . . . ?
S2 N1 C9 C10 -178.2(11) . . . . ?
S2 N1 C9 C14 1.3(13) . . . . ?
S2 N2 C14 C9 1.3(13) . . . . ?
S2 N2 C14 C13 177.9(10) . . . . ?
O1 C23 C27 C28 7(5) . . . . ?
O1 C23 C27 C26 175(3) . . . . ?
O2 C23 C27 C28 166(3) . . . . ?
O2 C23 C27 C26 -27(5) . . . . ?
O3 C24 C25 C26 -15(5) . . . . ?
O3 C24 C25 C30 -178(4) . . . . ?
O4 C24 C25 C26 -156.4(17) . . . . ?
O4 C24 C25 C30 40(3) . . . . ?
O5 C1 C5 C6 177.9(11) . . . . ?
O5 C1 C5 C4 -3.9(17) . . . . ?
O6 C1 C5 C6 1.7(17) . . . . ?
O6 C1 C5 C4 180.0(10) . . . . ?
O7 C2 C3 C8 -124.8(12) . . . . ?
O7 C2 C3 C4 52.8(16) . . . . ?
O8 C2 C3 C8 54.0(15) . . . . ?
O8 C2 C3 C4 -128.4(11) . . . . ?
N1 S2 N2 C14 -0.5(10) . . . . ?
N1 C9 C10 C7 -6(2) . . . . ?
N1 C9 C10 C11 176.3(12) . . . . ?
N1 C9 C14 N2 -1.8(16) . . . . ?
N1 C9 C14 C13 -178.5(11) . . . . ?
N2 S2 N1 C9 -0.5(10) . . . . ?
N3 S1 N4 C33 -2.5(9) . . . . ?
N3 C31 C33 N4 -1.7(12) . . . . ?
N3 C31 C33 C1B -176.6(15) . . . . ?
N4 S1 N3 C31 1.5(9) . . . . ?
N4 C33 C1B C1A -173.9(18) . . . . ?
N4 C33 C1B C1J 9.7(18) . . . . ?
C1 C5 C6 C7 178.3(10) . . . . ?
C1 C5 C4 C3 -178.2(10) . . . . ?
C2 C3 C4 C5 -177.5(11) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C10 172.4(9) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C10 C9 152.1(9) . . . . ?
C6 C7 C10 C11 -30.8(14) . . . . ?
C7 C8 C3 C2 177.6(11) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C7 C10 C11 C12 -174.6(11) . . . . ?
C8 C7 C10 C9 -35.6(15) . . . . ?
C8 C7 C10 C11 141.5(10) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C9 C10 C11 C12 2.7(19) . . . . ?
C10 C7 C8 C3 -172.1(10) . . . . ?
C10 C9 C14 N2 177.8(11) . . . . ?
C10 C9 C14 C13 1.0(19) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 -2.1(18) . . . . ?
C11 C12 C13 C15 176.1(11) . . . . ?
C12 C13 C14 N2 -174.8(12) . . . . ?
C12 C13 C14 C9 1.5(17) . . . . ?
C12 C13 C15 C20 -144.2(10) . . . . ?
C12 C13 C15 C16 37.7(14) . . . . ?
C13 C15 C16 C17 178.1(9) . . . . ?
C14 C9 C10 C7 174.1(10) . . . . ?
C14 C9 C10 C11 -3.1(18) . . . . ?
C14 C13 C15 C20 33.8(14) . . . . ?
C14 C13 C15 C16 -144.3(9) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C19 C21 O11 -2.6(17) . . . . ?
C20 C19 C21 O12 178.1(11) . . . . ?
C15 C13 C14 N2 7.1(19) . . . . ?
C15 C13 C14 C9 -176.6(11) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 C19 C21 -175.1(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C22 179.2(10) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C22 O9 147.1(12) . . . . ?
C16 C17 C22 O10 -31.7(17) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C21 175.1(9) . . . . ?
C18 C17 C22 O9 -33.7(18) . . . . ?
C18 C17 C22 O10 147.5(10) . . . . ?
C18 C19 C21 O11 -177.7(10) . . . . ?
C18 C19 C21 O12 3.0(17) . . . . ?
C19 C20 C15 C13 -178.1(9) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C22 C17 C18 C19 -179.1(10) . . . . ?
C23 C27 C26 C25 -167(4) . . . . ?
C24 C25 C30 C29 163(2) . . . . ?
C29 C28 C27 C23 168(4) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C29 C32 C31 N3 4(2) . . . . ?
C29 C32 C31 C33 -172(2) . . . . ?
C29 C32 C1C C1A 172(2) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C32 C31 -4(3) . . . . ?
C28 C29 C32 C1C -176.6(13) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 -163(2) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C29 C32 C31 175.6(12) . . . . ?
C30 C29 C32 C1C 3(3) . . . . ?
C32 C29 C28 C27 180(3) . . . . ?
C32 C29 C30 C25 -180(3) . . . . ?
C32 C31 C33 N4 174.9(15) . . . . ?
C32 C31 C33 C1B 0.0 . . . . ?
C31 C32 C1C C1A 0.0 . . . . ?
C31 C33 C1B C1A 0.0 . . . . ?
C31 C33 C1B C1J -176(2) . . . . ?
C33 C1B C1A C1C 0.0 . . . . ?
C33 C1B C1J C1I -172.2(12) . . . . ?
C33 C1B C1J C1K 13(3) . . . . ?
C1B C1A C1C C32 0.0 . . . . ?
C1B C1J C1I C1H -175(3) . . . . ?
C1B C1J C1K C1F 175(3) . . . . ?
C1A C1B C1J C1I 11(2) . . . . ?
C1A C1B C1J C1K -163.3(11) . . . . ?
C1C C32 C31 N3 175.9(18) . . . . ?
C1C C32 C31 C33 0.0 . . . . ?
O13 C1D C1H C1I 1(5) . . . . ?
O13 C1D C1H C1G 166(3) . . . . ?
O14 C1D C1H C1I 165(3) . . . . ?
O14 C1D C1H C1G -30(4) . . . . ?
O15 C1E C1F C1G -50(3) . . . . ?
O15 C1E C1F C1K 155(2) . . . . ?
O16 C1E C1F C1G 178(3) . . . . ?
O16 C1E C1F C1K 23(5) . . . . ?
C1D C1H C1G C1F -165(3) . . . . ?
C1E C1F C1K C1J 157(2) . . . . ?
C1J C1B C1A C1C 176(2) . . . . ?
C1J C1I C1H C1D 165(3) . . . . ?
C1J C1I C1H C1G 0.0 . . . . ?
C1I C1J C1K C1F 0.0 . . . . ?
C1I C1H C1G C1F 0.0 . . . . ?
C1H C1G C1F C1E -153(3) . . . . ?
C1H C1G C1F C1K 0.0 . . . . ?
C1G C1F C1K C1J 0.0 . . . . ?
C1K C1J C1I C1H 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 54 electrons were 
found in a volume of 283Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
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 -0.932 0.000 0.500 282.8 54.5 '6 H2O'

_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_JXUST-41a
_database_code_depnum_ccdc_archive 'CCDC 2308838'
loop_
_audit_author_name
_audit_author_address
'Jin-Jin Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-02-27 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_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         'C66 H32 Dy4 N6 O28 S3, 6[H2O]'
_chemical_formula_sum            'C66 H44 Dy4 N6 O34 S3'
_chemical_formula_weight         2211.28
_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 0.0030 0.0020 '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'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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                   10.9980(12)
_cell_length_b                   11.1805(13)
_cell_length_c                   15.8136(17)
_cell_angle_alpha                104.902(4)
_cell_angle_beta                 109.430(3)
_cell_angle_gamma                90.228(4)
_cell_volume                     1763.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      55.023
_cell_measurement_theta_min      5.714
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.5951.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18642
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.845
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4166
_reflns_number_total             6110
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.043
_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)+(0.0363P)²+57.7132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1W-O2W
 4.2 with sigma of 0.01
 O1W-Dy2
 2.2 with sigma of 0.01
 S2-N4 = S2-N3
 1.6 with sigma of 0.02
 H1WB-O4_$1
 2.24 with sigma of 0.02
 H1WA-O1
 1.181 with sigma of 0.02
 N3-C1C
 1.45 with sigma of 0.02
 H2WA-O13_$3
 3.03 with sigma of 0.02
 H2WB-O2
 2.681 with sigma of 0.02
 C30-C33 \\sim C31-C28
 with sigma of 0.02
 C1C-C1K \\sim C1I-C1A
 with sigma of 0.02
2. Restrained planarity
 C29, C32, C33, S2, N4, N3, C31, C1A, C1B, C1C, C1J
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O9) \\sim
Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq,
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq,
Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1K) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C8) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) = Uanis(O12)
Uanis(O1W) = Uanis(O2W)
Uanis(O10) = Uanis(O13)
4. Others
 Fixed Sof: O10(0.5) S2(0.5) N4(0.5) O9(0.5) O11(0.5) O12(0.5) N3(0.5)
 C23(0.5) C24(0.5) C29(0.5) C28(0.5) H28(0.5) C27(0.5) C26(0.5) H26(0.5)
 C25(0.5) C30(0.5) H30(0.5) C32(0.5) C31(0.5) C1C(0.5) C1B(0.5) C1A(0.5)
 H1A(0.5) C33(0.5) H33(0.5) O13(0.5) O14(0.5) O15(0.5) O16(0.5) C1D(0.5)
 C1E(0.5) C1J(0.5) C1I(0.5) H1I(0.5) C1H(0.5) C1G(0.5) H1G(0.5) C1F(0.5)
 C1K(0.5) H1K(0.5)
5.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C13(H13), C14(H14), C16(H16), C18(H18), C20(H20),
 C28(H28), C26(H26), C30(H30), C1A(H1A), C33(H33), C1I(H1I), C1G(H1G), C1K(H1K)
5.c Fitted hexagon refined as free rotating group:
 C29(C28,C27,C26,C25,C30), C32(C31,C1C,C1B,C1A,C33), C1J(C1I,C1H,C1G,C1F,C1K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O10 O 0.554(2) 0.6935(18) 1.0297(15) 0.020(3) Uani 0.5 1 d . U P A -1
Dy1 Dy 0.33120(6) 0.36445(7) 0.83314(4) 0.0313(2) Uani 1 1 d . . . . .
Dy2 Dy 0.50770(6) 0.35216(7) 0.55359(4) 0.0319(2) Uani 1 1 d D . . . .
S1 S -0.3587(4) 0.0898(5) 0.0985(3) 0.0483(11) Uani 1 1 d . . . . .
S2 S 0.9868(9) 0.9619(9) 1.2158(7) 0.057(2) Uani 0.5 1 d D U P A -1
O1 O 0.3208(10) 0.3609(12) 0.5754(7) 0.053(3) Uani 1 1 d D . . . .
O1W O 0.4447(14) 0.1630(10) 0.5534(10) 0.103(4) Uani 1 1 d D . . . .
H1WA H 0.376941 0.245696 0.575089 0.154 Uiso 1 1 d DR U . . .
H1WB H 0.501796 0.148456 0.499403 0.154 Uiso 1 1 d DR U . . .
O2 O 0.2439(10) 0.3985(11) 0.6917(7) 0.051(3) Uani 1 1 d D . . . .
O2W O 0.3196(15) 0.1482(14) 0.7757(11) 0.103(4) Uani 1 1 d D . . . .
H2WA H 0.400810 0.159451 0.791669 0.154 Uiso 1 1 d DR U . . .
H2WB H 0.287907 0.178560 0.728892 0.154 Uiso 1 1 d DR U . . .
O3 O -0.2693(9) 0.4284(11) 0.5869(8) 0.048(3) Uani 1 1 d . . . . .
O4 O -0.3403(10) 0.2446(11) 0.4891(9) 0.057(3) Uani 1 1 d . . . . .
N4 N 0.888(2) 0.912(2) 1.1111(13) 0.042(6) Uani 0.5 1 d D U P A -1
O5 O -0.4817(10) 0.3392(12) -0.1960(7) 0.052(3) Uani 1 1 d . . . . .
O6 O -0.3955(10) 0.3524(13) -0.2990(7) 0.055(3) Uani 1 1 d . . . . .
O7 O 0.0932(11) 0.3047(14) -0.2198(8) 0.066(4) Uani 1 1 d . . . . .
O8 O 0.1964(10) 0.4065(12) -0.0762(8) 0.050(3) Uani 1 1 d . . . . .
O9 O 0.405(2) 0.575(2) 0.8919(17) 0.020(6) Uani 0.5 1 d . U P A -1
O11 O 0.504(3) 0.581(3) 0.5921(18) 0.021(4) Uani 0.5 1 d . U P A -1
O12 O 0.627(2) 0.718(2) 0.6033(15) 0.021(4) Uani 0.5 1 d . U P A -1
N1 N -0.2637(12) 0.1508(13) 0.2042(8) 0.039(3) Uani 1 1 d . . . . .
N2 N -0.2939(11) 0.1552(11) 0.0441(8) 0.033(3) Uani 1 1 d . . . . .
N3 N 1.091(2) 1.041(2) 1.1965(16) 0.058(8) Uani 0.5 1 d D U P A -1
C1 C 0.2275(12) 0.3744(15) 0.6058(10) 0.034(4) Uani 1 1 d . . . . .
C2 C -0.2529(14) 0.3367(16) 0.5289(10) 0.036(4) Uani 1 1 d . . . . .
C3 C -0.1367(13) 0.3314(17) 0.5005(10) 0.040(4) Uani 1 1 d . . . . .
C4 C -0.0138(13) 0.3574(17) 0.5662(10) 0.044(4) Uani 1 1 d . . . . .
H4 H -0.002436 0.377804 0.629379 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0932(12) 0.3531(16) 0.5377(9) 0.036(4) Uani 1 1 d . . . . .
C6 C 0.0739(12) 0.3290(14) 0.4432(9) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.145599 0.326878 0.424270 0.037 Uiso 1 1 calc R U . . .
C7 C -0.0495(12) 0.3081(14) 0.3760(9) 0.028(3) Uani 1 1 d . . . . .
C8 C -0.1545(13) 0.3065(15) 0.4057(10) 0.035(3) Uani 1 1 d . U . . .
H8 H -0.237871 0.288520 0.361959 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0668(12) 0.3005(15) 0.2793(9) 0.031(3) Uani 1 1 d . . . . .
C10 C -0.1756(12) 0.2291(15) 0.2012(9) 0.033(4) Uani 1 1 d . . . . .
C11 C -0.1923(12) 0.2337(13) 0.1075(9) 0.027(3) Uani 1 1 d . . . . .
C12 C -0.1026(12) 0.3085(14) 0.0901(9) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.0020(12) 0.3698(15) 0.1657(9) 0.033(4) Uani 1 1 d . . . . .
H13 H 0.064521 0.415688 0.156234 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0187(12) 0.3660(13) 0.2576(9) 0.027(3) Uani 1 1 d . U . . .
H14 H 0.091575 0.410268 0.305825 0.032 Uiso 1 1 calc R U . . .
C15 C -0.1187(12) 0.3172(14) -0.0042(9) 0.033(3) Uani 1 1 d . . . . .
C16 C -0.0139(12) 0.3339(14) -0.0288(9) 0.029(3) Uani 1 1 d . . . . .
H16 H 0.068698 0.340127 0.014858 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0272(12) 0.3419(15) -0.1172(9) 0.033(4) Uani 1 1 d . . . . .
C18 C -0.1464(13) 0.3393(14) -0.1820(9) 0.031(3) Uani 1 1 d . . . . .
H18 H -0.154739 0.340998 -0.242190 0.038 Uiso 1 1 calc R U . . .
C19 C -0.2565(12) 0.3341(13) -0.1559(9) 0.025(3) Uani 1 1 d . U . . .
C20 C -0.2432(12) 0.3216(13) -0.0687(9) 0.027(3) Uani 1 1 d . . . . .
H20 H -0.316158 0.316016 -0.052104 0.032 Uiso 1 1 calc R U . . .
C21 C -0.3885(13) 0.3413(14) -0.2216(9) 0.031(3) Uani 1 1 d . . . . .
C22 C 0.0988(14) 0.3536(16) -0.1385(9) 0.036(4) Uani 1 1 d . . . . .
C23 C 0.521(5) 0.634(5) 0.939(4) 0.022(14) Uani 0.5 1 d . U P A -1
C24 C 0.578(4) 0.682(4) 0.642(3) 0.029(11) Uani 0.5 1 d . U P A -1
C29 C 0.760(2) 0.832(2) 0.8970(13) 0.019(15) Uani 0.5 1 d G U P A -1
C28 C 0.717(2) 0.802(2) 0.8002(13) 0.023(9) Uani 0.5 1 d DG U P A -1
H28 H 0.758259 0.840705 0.770532 0.028 Uiso 0.5 1 calc R U P A -1
C27 C 0.612(3) 0.713(3) 0.7478(13) 0.019(8) Uani 0.5 1 d G U P A -1
C26 C 0.550(3) 0.655(3) 0.7921(19) 0.04(2) Uani 0.5 1 d G U P A -1
H26 H 0.479627 0.595557 0.757068 0.050 Uiso 0.5 1 calc R U P A -1
C25 C 0.593(3) 0.685(3) 0.889(2) 0.018(9) Uani 0.5 1 d G U P A -1
C30 C 0.698(2) 0.773(2) 0.9414(14) 0.025(11) Uani 0.5 1 d DG U P A -1
H30 H 0.726740 0.793584 1.006145 0.030 Uiso 0.5 1 calc R U P A -1
C32 C 0.882(2) 0.916(2) 0.9504(15) 0.012(8) Uani 0.5 1 d G U P A -1
C31 C 0.933(3) 0.942(3) 1.0470(15) 0.047(15) Uani 0.5 1 d DG U P A -1
C1C C 1.048(3) 1.018(3) 1.0962(15) 0.055(18) Uani 0.5 1 d DG U P A -1
C1B C 1.112(3) 1.069(3) 1.0489(16) 0.061(19) Uani 0.5 1 d G U P A -1
C1A C 1.060(3) 1.043(3) 0.9523(16) 0.036(13) Uani 0.5 1 d DG U P A -1
H1A H 1.102966 1.076759 0.920670 0.044 Uiso 0.5 1 calc R U P A -1
C33 C 0.945(3) 0.966(3) 0.9031(15) 0.025(11) Uani 0.5 1 d DG U P A -1
H33 H 0.910900 0.949147 0.838510 0.030 Uiso 0.5 1 calc R U P A -1
O13 O 1.446(2) 1.3489(18) 0.9769(15) 0.020(3) Uani 0.5 1 d . U P A -1
O14 O 1.575(3) 1.455(3) 1.107(2) 0.038(9) Uani 0.5 1 d . U P A -1
O15 O 1.491(3) 1.449(3) 1.406(2) 0.049(10) Uani 0.5 1 d . U P A -1
O16 O 1.386(2) 1.241(2) 1.3895(18) 0.039(7) Uani 0.5 1 d . U P A -1
C1D C 1.495(5) 1.355(6) 1.061(4) 0.030(17) Uani 0.5 1 d . U P A -1
C1E C 1.419(3) 1.352(3) 1.355(2) 0.017(9) Uani 0.5 1 d . U P A -1
C1J C 1.243(2) 1.176(2) 1.1094(14) 0.04(2) Uani 0.5 1 d G U P A -1
C1I C 1.275(2) 1.226(2) 1.2051(14) 0.020(8) Uani 0.5 1 d DG U P A -1
H1I H 1.224284 1.200995 1.235748 0.024 Uiso 0.5 1 calc R U P A -1
C1H C 1.382(3) 1.313(2) 1.2548(13) 0.025(10) Uani 0.5 1 d G U P A -1
C1G C 1.457(2) 1.350(2) 1.2089(18) 0.018(15) Uani 0.5 1 d G U P A -1
H1G H 1.528668 1.407719 1.242234 0.021 Uiso 0.5 1 calc R U P A -1
C1F C 1.425(2) 1.300(3) 1.1133(18) 0.020(10) Uani 0.5 1 d G U P A -1
C1K C 1.318(3) 1.213(3) 1.0635(14) 0.025(11) Uani 0.5 1 d DG U P A -1
H1K H 1.296301 1.179742 0.999558 0.030 Uiso 0.5 1 calc R U P A -1


_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
O10 C23 1.34(6) . ?
Dy1 O2 2.255(9) . ?
Dy1 O2W 2.340(15) . ?
Dy1 H2WA 2.4175 . ?
Dy1 H2WB 2.2297 . ?
Dy1 O5 2.257(10) 1_656 ?
Dy1 O7 2.498(11) 1_556 ?
Dy1 O8 2.356(10) 1_556 ?
Dy1 O9 2.33(3) . ?
Dy1 O13 2.26(2) 1_445 ?
Dy2 O1 2.193(10) . ?
Dy2 O1W 2.222(9) . ?
Dy2 H1WA 2.0298 . ?
Dy2 H1WB 2.2098 . ?
Dy2 O3 2.431(10) 1_655 ?
Dy2 O4 2.408(10) 1_655 ?
Dy2 O6 2.217(9) 1_656 ?
Dy2 O11 2.48(3) . ?
S1 N1 1.611(13) . ?
S1 N2 1.584(13) . ?
S2 N4 1.598(17) . ?
S2 N3 1.601(18) . ?
O1 H1WA 1.4302 . ?
O1 C1 1.265(16) . ?
O1W H1WA 1.2413 . ?
O1W H1WB 1.1986 . ?
O2 C1 1.264(16) . ?
O2W H2WA 0.8431 . ?
O2W H2WB 0.8623 . ?
O3 C2 1.246(18) . ?
O4 C2 1.279(18) . ?
N4 C31 1.37(3) . ?
O5 C21 1.223(16) . ?
O6 C21 1.239(16) . ?
O7 C22 1.241(17) . ?
O8 C22 1.210(17) . ?
O9 C23 1.32(6) . ?
O11 C24 1.29(5) . ?
O12 C24 1.08(4) . ?
N1 C10 1.324(18) . ?
N2 C11 1.349(17) . ?
N3 C1C 1.448(18) . ?
C1 C5 1.485(18) . ?
C2 C3 1.49(2) . ?
C3 C4 1.378(19) . ?
C3 C8 1.398(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(18) . ?
C5 C6 1.390(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(17) . ?
C7 C8 1.386(18) . ?
C7 C9 1.456(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.448(19) . ?
C9 C14 1.370(18) . ?
C10 C11 1.447(18) . ?
C11 C12 1.428(18) . ?
C12 C13 1.371(19) . ?
C12 C15 1.472(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(18) . ?
C15 C20 1.419(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(18) . ?
C17 C18 1.364(18) . ?
C17 C22 1.543(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.410(17) . ?
C19 C20 1.381(17) . ?
C19 C21 1.494(18) . ?
C20 H20 0.9300 . ?
C23 C25 1.49(6) . ?
C24 C27 1.53(4) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C29 C32 1.49(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 C30 1.3900 . ?
C30 H30 0.9300 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 C1C 1.3900 . ?
C1C C1B 1.3900 . ?
C1B C1A 1.3900 . ?
C1B C1J 1.70(4) . ?
C1A H1A 0.9300 . ?
C1A C33 1.3900 . ?
C33 H33 0.9300 . ?
O13 C1D 1.24(6) . ?
O14 C1D 1.30(7) . ?
O15 C1E 1.26(5) . ?
O16 C1E 1.56(4) . ?
C1D C1F 1.54(6) . ?
C1E C1H 1.44(4) . ?
C1J C1I 1.3900 . ?
C1J C1K 1.3900 . ?
C1I H1I 0.9300 . ?
C1I C1H 1.3900 . ?
C1H C1G 1.3900 . ?
C1G H1G 0.9300 . ?
C1G C1F 1.3900 . ?
C1F C1K 1.3900 . ?
C1K H1K 0.9300 . ?

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 Dy1 O2W 95.0(5) . . ?
O2 Dy1 H2WA 101.0 . . ?
O2 Dy1 H2WB 73.4 . . ?
O2 Dy1 O5 87.6(4) . 1_656 ?
O2 Dy1 O7 73.3(4) . 1_556 ?
O2 Dy1 O8 113.5(4) . 1_556 ?
O2 Dy1 O9 87.7(7) . . ?
O2 Dy1 O13 171.0(6) . 1_445 ?
O2W Dy1 H2WA 20.3 . . ?
O2W Dy1 H2WB 21.6 . . ?
O2W Dy1 O7 78.3(5) . 1_556 ?
O2W Dy1 O8 107.4(4) . 1_556 ?
H2WA Dy1 H2WB 33.9 . . ?
O5 Dy1 O2W 77.9(5) 1_656 . ?
O5 Dy1 H2WA 59.2 1_656 . ?
O5 Dy1 H2WB 77.7 1_656 . ?
O5 Dy1 O7 147.9(4) 1_656 1_556 ?
O5 Dy1 O8 157.1(4) 1_656 1_556 ?
O5 Dy1 O9 85.7(7) 1_656 . ?
O7 Dy1 H2WA 98.7 1_556 . ?
O7 Dy1 H2WB 72.3 1_556 . ?
O8 Dy1 H2WA 121.0 1_556 . ?
O8 Dy1 H2WB 115.6 1_556 . ?
O8 Dy1 O7 52.9(4) 1_556 1_556 ?
O9 Dy1 O2W 163.2(7) . . ?
O9 Dy1 H2WA 143.0 . . ?
O9 Dy1 H2WB 155.2 . . ?
O9 Dy1 O7 118.2(7) . 1_556 ?
O9 Dy1 O8 86.5(7) . 1_556 ?
O13 Dy1 O2W 89.4(6) 1_445 . ?
O13 Dy1 H2WA 80.5 1_445 . ?
O13 Dy1 H2WB 110.7 1_445 . ?
O13 Dy1 O5 85.6(6) 1_445 1_656 ?
O13 Dy1 O7 115.3(6) 1_445 1_556 ?
O13 Dy1 O8 72.4(6) 1_445 1_556 ?
O13 Dy1 O9 85.9(8) 1_445 . ?
O1 Dy2 O1W 72.5(4) . . ?
O1 Dy2 H1WA 39.4 . . ?
O1 Dy2 H1WB 99.0 . . ?
O1 Dy2 O3 153.7(4) . 1_655 ?
O1 Dy2 O4 152.2(4) . 1_655 ?
O1 Dy2 O6 89.6(4) . 1_656 ?
O1 Dy2 O11 82.1(7) . . ?
O1W Dy2 H1WA 33.6 . . ?
O1W Dy2 H1WB 31.4 . . ?
O1W Dy2 O3 124.6(5) . 1_655 ?
O1W Dy2 O4 83.5(4) . 1_655 ?
O1W Dy2 O11 153.0(7) . . ?
H1WA Dy2 H1WB 63.0 . . ?
O3 Dy2 H1WA 150.2 1_655 . ?
O3 Dy2 H1WB 104.3 1_655 . ?
O3 Dy2 O11 76.5(7) 1_655 . ?
O4 Dy2 H1WA 116.8 1_655 . ?
O4 Dy2 H1WB 54.2 1_655 . ?
O4 Dy2 O3 53.7(4) 1_655 1_655 ?
O4 Dy2 O11 123.4(7) 1_655 . ?
O6 Dy2 O1W 77.5(5) 1_656 . ?
O6 Dy2 H1WA 77.5 1_656 . ?
O6 Dy2 H1WB 94.0 1_656 . ?
O6 Dy2 O3 76.7(4) 1_656 1_655 ?
O6 Dy2 O4 98.7(4) 1_656 1_655 ?
O6 Dy2 O11 93.6(7) 1_656 . ?
O11 Dy2 H1WA 119.9 . . ?
O11 Dy2 H1WB 172.3 . . ?
N2 S1 N1 100.4(6) . . ?
N4 S2 N3 98.3(13) . . ?
Dy2 O1 H1WA 64.2 . . ?
C1 O1 Dy2 168.0(10) . . ?
C1 O1 H1WA 115.4 . . ?
Dy2 O1W H1WA 64.7 . . ?
Dy2 O1W H1WB 73.7 . . ?
H1WA O1W H1WB 131.2 . . ?
C1 O2 Dy1 152.1(11) . . ?
Dy1 O2W H2WA 85.0 . . ?
Dy1 O2W H2WB 72.0 . . ?
H2WA O2W H2WB 106.4 . . ?
C2 O3 Dy2 92.9(9) . 1_455 ?
C2 O4 Dy2 93.1(10) . 1_455 ?
C31 N4 S2 113.3(19) . . ?
C21 O5 Dy1 167.7(10) . 1_454 ?
C21 O6 Dy2 156.4(10) . 1_454 ?
C22 O7 Dy1 87.7(9) . 1_554 ?
C22 O8 Dy1 95.3(9) . 1_554 ?
C23 O9 Dy1 132(3) . . ?
C24 O11 Dy2 140(3) . . ?
C10 N1 S1 107.3(9) . . ?
C11 N2 S1 108.0(9) . . ?
C1C N3 S2 105.4(18) . . ?
O1 C1 C5 118.7(12) . . ?
O2 C1 O1 122.4(12) . . ?
O2 C1 C5 118.8(12) . . ?
O3 C2 Dy2 60.6(8) . 1_455 ?
O3 C2 O4 119.8(14) . . ?
O3 C2 C3 122.4(14) . . ?
O4 C2 Dy2 59.6(8) . 1_455 ?
O4 C2 C3 117.7(14) . . ?
C3 C2 Dy2 170.6(10) . 1_455 ?
C4 C3 C2 120.9(12) . . ?
C4 C3 C8 120.4(13) . . ?
C8 C3 C2 118.6(12) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(13) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C1 121.5(12) . . ?
C6 C5 C1 119.3(12) . . ?
C6 C5 C4 119.2(12) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(12) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C9 120.5(11) . . ?
C8 C7 C6 117.8(12) . . ?
C8 C7 C9 121.4(12) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.9(12) . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C7 123.2(12) . . ?
C14 C9 C7 120.8(12) . . ?
C14 C9 C10 115.9(12) . . ?
N1 C10 C9 126.7(12) . . ?
N1 C10 C11 112.9(12) . . ?
C11 C10 C9 120.3(12) . . ?
N2 C11 C10 111.3(12) . . ?
N2 C11 C12 127.6(12) . . ?
C12 C11 C10 120.9(12) . . ?
C11 C12 C15 122.1(12) . . ?
C13 C12 C11 116.6(12) . . ?
C13 C12 C15 121.2(12) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.7(12) . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 123.5(12) . . ?
C9 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C12 120.8(11) . . ?
C16 C15 C20 117.9(12) . . ?
C20 C15 C12 120.9(12) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(12) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C22 116.9(11) . . ?
C18 C17 C16 121.2(12) . . ?
C18 C17 C22 122.0(12) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(12) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C21 120.9(11) . . ?
C20 C19 C18 119.9(11) . . ?
C20 C19 C21 119.2(11) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(12) . . ?
C19 C20 H20 119.8 . . ?
O5 C21 O6 123.9(13) . . ?
O5 C21 C19 119.2(12) . . ?
O6 C21 C19 116.8(12) . . ?
O7 C22 Dy1 65.4(8) . 1_554 ?
O7 C22 C17 116.7(13) . . ?
O8 C22 Dy1 58.7(8) . 1_554 ?
O8 C22 O7 124.0(14) . . ?
O8 C22 C17 119.2(13) . . ?
C17 C22 Dy1 175.6(10) . 1_554 ?
O10 C23 C25 115(4) . . ?
O9 C23 O10 120(4) . . ?
O9 C23 C25 119(4) . . ?
O11 C24 C27 118(3) . . ?
O12 C24 O11 112(4) . . ?
O12 C24 C27 128(4) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C32 118.3(7) . . ?
C30 C29 C32 121.3(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C24 115(2) . . ?
C28 C27 C26 120.0 . . ?
C26 C27 C24 124(2) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 C23 121(3) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C23 118(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C31 C32 C29 120.3(7) . . ?
C31 C32 C33 120.00(6) . . ?
C33 C32 C29 119.7(7) . . ?
N4 C31 C32 132.5(15) . . ?
N4 C31 C1C 107.4(16) . . ?
C32 C31 C1C 120.0 . . ?
C31 C1C N3 115.3(16) . . ?
C1B C1C N3 124.7(16) . . ?
C1B C1C C31 120.0 . . ?
C1C C1B C1A 120.00(6) . . ?
C1C C1B C1J 120.1(7) . . ?
C1A C1B C1J 119.5(7) . . ?
C1B C1A H1A 120.0 . . ?
C1B C1A C33 120.0 . . ?
C33 C1A H1A 120.0 . . ?
C32 C33 H33 120.0 . . ?
C1A C33 C32 120.0 . . ?
C1A C33 H33 120.0 . . ?
O13 C1D O14 112(5) . . ?
O13 C1D C1F 123(5) . . ?
O14 C1D C1F 118(5) . . ?
O15 C1E O16 125(3) . . ?
O15 C1E C1H 124(3) . . ?
C1H C1E O16 109(3) . . ?
C1I C1J C1B 119.9(7) . . ?
C1I C1J C1K 120.00(6) . . ?
C1K C1J C1B 120.1(7) . . ?
C1J C1I H1I 120.0 . . ?
C1J C1I C1H 120.0 . . ?
C1H C1I H1I 120.0 . . ?
C1I C1H C1E 118(2) . . ?
C1G C1H C1E 122(2) . . ?
C1G C1H C1I 120.0 . . ?
C1H C1G H1G 120.0 . . ?
C1H C1G C1F 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C1G C1F C1D 120(3) . . ?
C1K C1F C1D 120(3) . . ?
C1K C1F C1G 120.0 . . ?
C1J C1K H1K 120.0 . . ?
C1F C1K C1J 120.0 . . ?
C1F C1K H1K 120.0 . . ?

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
O10 C23 C25 C26 -164(3) . . . . ?
O10 C23 C25 C30 10(5) . . . . ?
Dy1 O2 C1 O1 -48(3) . . . . ?
Dy1 O2 C1 C5 127.7(18) . . . . ?
Dy1 O5 C21 O6 -35(6) 1_454 . . . ?
Dy1 O5 C21 C19 143(5) 1_454 . . . ?
Dy1 O7 C22 O8 2.7(18) 1_554 . . . ?
Dy1 O7 C22 C17 -175.8(12) 1_554 . . . ?
Dy1 O8 C22 O7 -2.9(19) 1_554 . . . ?
Dy1 O8 C22 C17 175.5(12) 1_554 . . . ?
Dy1 O9 C23 O10 -108(4) . . . . ?
Dy1 O9 C23 C25 101(5) . . . . ?
Dy2 O1 C1 O2 -10(7) . . . . ?
Dy2 O1 C1 C5 174(5) . . . . ?
Dy2 O3 C2 O4 -7.8(15) 1_455 . . . ?
Dy2 O3 C2 C3 169.7(13) 1_455 . . . ?
Dy2 O4 C2 O3 7.9(16) 1_455 . . . ?
Dy2 O4 C2 C3 -169.7(12) 1_455 . . . ?
Dy2 O6 C21 O5 -15(4) 1_454 . . . ?
Dy2 O6 C21 C19 166(2) 1_454 . . . ?
Dy2 O11 C24 O12 93(5) . . . . ?
Dy2 O11 C24 C27 -72(5) . . . . ?
S1 N1 C10 C9 -176.8(13) . . . . ?
S1 N1 C10 C11 -0.3(16) . . . . ?
S1 N2 C11 C10 1.4(15) . . . . ?
S1 N2 C11 C12 177.3(12) . . . . ?
S2 N4 C31 C32 178.8(13) . . . . ?
S2 N4 C31 C1C -5.9(18) . . . . ?
S2 N3 C1C C31 2(2) . . . . ?
S2 N3 C1C C1B -179.8(10) . . . . ?
O1 C1 C5 C4 175.3(16) . . . . ?
O1 C1 C5 C6 -5(2) . . . . ?
O2 C1 C5 C4 -1(3) . . . . ?
O2 C1 C5 C6 178.7(15) . . . . ?
O3 C2 C3 C4 51(2) . . . . ?
O3 C2 C3 C8 -125.4(17) . . . . ?
O4 C2 C3 C4 -131.5(18) . . . . ?
O4 C2 C3 C8 52(2) . . . . ?
N4 S2 N3 C1C -4(2) . . . . ?
N4 C31 C1C N3 2.6(19) . . . . ?
N4 C31 C1C C1B -176.0(15) . . . . ?
O9 C23 C25 C26 -11(6) . . . . ?
O9 C23 C25 C30 163(3) . . . . ?
O11 C24 C27 C28 164(3) . . . . ?
O11 C24 C27 C26 -13(5) . . . . ?
O12 C24 C27 C28 2(6) . . . . ?
O12 C24 C27 C26 -174(4) . . . . ?
N1 S1 N2 C11 -1.5(11) . . . . ?
N1 C10 C11 N2 -0.7(18) . . . . ?
N1 C10 C11 C12 -177.0(13) . . . . ?
N2 S1 N1 C10 1.1(12) . . . . ?
N2 C11 C12 C13 -172.4(14) . . . . ?
N2 C11 C12 C15 6(2) . . . . ?
N3 S2 N4 C31 6(2) . . . . ?
N3 C1C C1B C1A -178(2) . . . . ?
N3 C1C C1B C1J -6(2) . . . . ?
C1 C5 C6 C7 179.9(15) . . . . ?
C2 C3 C4 C5 -179.3(16) . . . . ?
C2 C3 C8 C7 176.0(15) . . . . ?
C3 C4 C5 C1 -177.0(16) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C4 C3 C8 C7 0(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C5 C6 C7 C9 171.4(15) . . . . ?
C6 C7 C8 C3 3(2) . . . . ?
C6 C7 C9 C10 152.2(15) . . . . ?
C6 C7 C9 C14 -30(2) . . . . ?
C7 C9 C10 N1 -9(2) . . . . ?
C7 C9 C10 C11 175.0(14) . . . . ?
C7 C9 C14 C13 -175.2(14) . . . . ?
C8 C3 C4 C5 -3(3) . . . . ?
C8 C7 C9 C10 -34(2) . . . . ?
C8 C7 C9 C14 143.6(15) . . . . ?
C9 C7 C8 C3 -170.9(15) . . . . ?
C9 C10 C11 N2 176.0(13) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C9 C14 C13 2(2) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 C12 C15 -178.6(13) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C11 C12 C15 C16 -147.9(15) . . . . ?
C11 C12 C15 C20 39(2) . . . . ?
C12 C13 C14 C9 1(2) . . . . ?
C12 C15 C16 C17 179.8(15) . . . . ?
C12 C15 C20 C19 177.8(14) . . . . ?
C13 C12 C15 C16 30(2) . . . . ?
C13 C12 C15 C20 -143.0(15) . . . . ?
C14 C9 C10 N1 173.7(15) . . . . ?
C14 C9 C10 C11 -3(2) . . . . ?
C15 C12 C13 C14 178.4(14) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C15 C16 C17 C22 -176.7(14) . . . . ?
C16 C15 C20 C19 4(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C16 C17 C22 O7 147.3(16) . . . . ?
C16 C17 C22 O8 -31(2) . . . . ?
C17 C18 C19 C20 -5(2) . . . . ?
C17 C18 C19 C21 175.1(14) . . . . ?
C18 C17 C22 O7 -33(2) . . . . ?
C18 C17 C22 O8 148.8(16) . . . . ?
C18 C19 C20 C15 2(2) . . . . ?
C18 C19 C21 O5 -178.4(15) . . . . ?
C18 C19 C21 O6 0(2) . . . . ?
C20 C15 C16 C17 -7(2) . . . . ?
C20 C19 C21 O5 2(2) . . . . ?
C20 C19 C21 O6 -180.0(14) . . . . ?
C21 C19 C20 C15 -178.6(14) . . . . ?
C22 C17 C18 C19 -177.2(14) . . . . ?
C23 C25 C30 C29 -174(3) . . . . ?
C24 C27 C26 C25 176(3) . . . . ?
C29 C28 C27 C24 -176(3) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C29 C32 C31 N4 -6(2) . . . . ?
C29 C32 C31 C1C 178.8(6) . . . . ?
C29 C32 C33 C1A -178.8(6) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C32 C31 -175.5(12) . . . . ?
C28 C29 C32 C33 3.2(13) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C23 174(3) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C29 C32 C31 -2.7(14) . . . . ?
C30 C29 C32 C33 176.0(12) . . . . ?
C32 C29 C28 C27 172.9(14) . . . . ?
C32 C29 C30 C25 -172.7(14) . . . . ?
C32 C31 C1C N3 179(2) . . . . ?
C32 C31 C1C C1B 0.0 . . . . ?
C31 C32 C33 C1A 0.0 . . . . ?
C31 C1C C1B C1A 0.0 . . . . ?
C31 C1C C1B C1J 173(2) . . . . ?
C1C C1B C1A C33 0.0 . . . . ?
C1C C1B C1J C1I -9(2) . . . . ?
C1C C1B C1J C1K 170.4(12) . . . . ?
C1B C1A C33 C32 0.0 . . . . ?
C1B C1J C1I C1H 179(2) . . . . ?
C1B C1J C1K C1F -179(2) . . . . ?
C1A C1B C1J C1I 163.6(13) . . . . ?
C1A C1B C1J C1K -17(2) . . . . ?
C33 C32 C31 N4 175(2) . . . . ?
C33 C32 C31 C1C 0.0 . . . . ?
O13 C1D C1F C1G -154(4) . . . . ?
O13 C1D C1F C1K 17(6) . . . . ?
O14 C1D C1F C1G -6(6) . . . . ?
O14 C1D C1F C1K 165(3) . . . . ?
O15 C1E C1H C1I -162(3) . . . . ?
O15 C1E C1H C1G 25(5) . . . . ?
O16 C1E C1H C1I 33(3) . . . . ?
O16 C1E C1H C1G -141(2) . . . . ?
C1D C1F C1K C1J -171(3) . . . . ?
C1E C1H C1G C1F 173(3) . . . . ?
C1J C1B C1A C33 -172.6(19) . . . . ?
C1J C1I C1H C1E -174(3) . . . . ?
C1J C1I C1H C1G 0.0 . . . . ?
C1I C1J C1K C1F 0.0 . . . . ?
C1I C1H C1G C1F 0.0 . . . . ?
C1H C1G C1F C1D 171(3) . . . . ?
C1H C1G C1F C1K 0.0 . . . . ?
C1G C1F C1K C1J 0.0 . . . . ?
C1K C1J C1I C1H 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 66 electrons were 
found in a volume of 288Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[H2O] per Unit Cell 
which account for 60 electrons 
per unit cell.
;
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 0.072 0.000 0.500 288.0 65.5 '6 H2O'

_platon_squeeze_void_probe_radius 1.20
_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_JXUST-41b
_database_code_depnum_ccdc_archive 'CCDC 2308839'
loop_
_audit_author_name
_audit_author_address
'Jin-Jin Wang'
;Jiangxi University of Science and Technology
China
;

_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_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         'C78 H52 Dy4 N10 O28 S3'
_chemical_formula_sum            'C78 H52 Dy4 N10 O28 S3'
_chemical_formula_weight         2323.47
_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'
Dy Dy -0.1892 4.4098 '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                   10.9883(5)
_cell_length_b                   12.5025(6)
_cell_length_c                   15.4371(6)
_cell_angle_alpha                73.3540(10)
_cell_angle_beta                 70.6160(10)
_cell_angle_gamma                86.5110(10)
_cell_volume                     1915.34(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.7590.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23480
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5821
_reflns_number_total             6703
_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         2.036
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     386
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.077
_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)+(0.0245P)²+8.5372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C3 = N2-C49
 1.37 with sigma of 0.02
 S2-N2 = S2-N6
 1.62 with sigma of 0.02
 N5-C31 \\sim N5A-C31
 with sigma of 0.02
 N5-C35 \\sim N5A-C35A
 with sigma of 0.02
 C31-C17 \\sim C31-C17A
 with sigma of 0.04
 Dy2-O10 \\sim Dy2A-O10
 with sigma of 0.02
 C31-C35 \\sim C31-C35A
 with sigma of 0.04
 C17-C35 \\sim C17A-C35A
 with sigma of 0.04
 Dy2-O3 \\sim Dy2A-O3
 with sigma of 0.02
 N5A-C31 \\sim N5-C31
 with sigma of 0.02
 N5A-C35A \\sim N5-C35
 with sigma of 0.02
 N5-C17 \\sim N5A-C17A
 with sigma of 0.02
3. Restrained planarity
 N5, C17, C35, C31
 with sigma of 0.1
 C17A, N5A, C35A, C31
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C31 \\sim N5 \\sim C35 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C25 \\sim C29 \\sim C7 \\sim C13 \\sim C50 \\sim C27: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
N5 \\sim C31 \\sim C17 \\sim C35 \\sim N5A \\sim C17A \\sim C35A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C49 \\sim C11 \\sim C3 \\sim C47 \\sim C23 \\sim C45: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
C21 \\sim C5 \\sim C39 \\sim C43 \\sim C41 \\sim C19 \\sim C37 \\sim O7: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C2 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O5) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.1
Uanis(C46) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N5) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C35A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C11) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C23) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) = Uanis(C5) = Uanis(C46)
5. Others
 Sof(Dy2A)=1-FVAR(1)
 Sof(Dy2)=FVAR(1)
 Sof(H31A)=Sof(N5A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(N5)=Sof(H31)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(2)
 Fixed Sof: S2(0.5) O17(0.5) O9(0.5) O5(0.5) N6(0.5) N2(0.5) C46(0.5) C48(0.5)
 C50(0.5) C25(0.5) H25(0.5) C13(0.5) C27(0.5) H27(0.5) C7(0.5) C29(0.5)
 H29(0.5) O7(0.5) O15(0.5) O2(0.5) C9(0.5) C37(0.5) C19(0.5) C39(0.5) H39(0.5)
 C5(0.5) C41(0.5) H41(0.5) C21(0.5) C43(0.5) H43(0.5) C11(0.5) C45(0.5)
 H45(0.5) C23(0.5) H23(0.5) C47(0.5) C3(0.5) C49(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C16(H16), C26(H26), C28(H28), C32(H32), C36(H36), C40(H40),
 C25(H25), C27(H27), C29(H29), C15(H15), C31(H31), C31(H31A), C39(H39),
 C41(H41), C43(H43), C45(H45), C23(H23)
6.b Fitted hexagon refined as free rotating group:
 C50(C25,C13,C27,C7,C29), C19(C39,C5,C41,C21,C43), C11(C45,C23,C47,C3,C49)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C17A(H17D,H17E,H17F), C35A(H35D,H35E,H35F)
;
_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
Dy1 Dy 0.48380(2) 0.63294(2) 0.33248(2) 0.01668(8) Uani 1 1 d . . . . .
Dy2 Dy -0.06174(13) 0.65653(11) 0.04540(9) 0.0151(5) Uani 0.74(2) 1 d D . P A
-1
S1 S -0.46790(18) 0.89839(17) 0.59317(11) 0.0498(5) Uani 1 1 d . . . . .
S2 S 0.7709(6) 0.0219(5) 0.7128(3) 0.106(2) Uani 0.5 1 d D . P B -1
O1 O -0.2767(3) 0.6413(4) 1.0776(3) 0.0428(12) Uani 1 1 d . . . . .
O4 O -0.4634(3) 0.5984(4) 1.1912(2) 0.0332(10) Uani 1 1 d . . . . .
O6 O -0.8694(4) 0.5991(4) 1.0899(3) 0.0418(12) Uani 1 1 d . . . . .
O8 O -0.8472(4) 0.7387(4) 0.9611(3) 0.0353(10) Uani 1 1 d . . . . .
O10 O -0.1094(4) 0.6965(5) 0.1842(3) 0.0465(13) Uani 1 1 d D . . . .
O12 O -0.2983(3) 0.6593(4) 0.2967(3) 0.0369(11) Uani 1 1 d . . . . .
O14 O 0.2991(4) 0.6928(4) 0.2789(3) 0.0419(12) Uani 1 1 d . . . . .
O16 O 0.2650(3) 0.5944(4) 0.4240(3) 0.0387(11) Uani 1 1 d . . . . .
O17 O 0.9062(12) 0.4495(7) 0.0986(8) 0.023(2) Uani 0.5 1 d . . P B -1
O9 O 1.050(3) 0.341(2) 0.106(3) 0.021(5) Uani 0.5 1 d . U P B -1
O5 O 0.515(3) 0.438(3) 0.389(2) 0.017(5) Uani 0.5 1 d . U P B -1
O11 O 0.5170(4) 0.8334(4) 0.2883(3) 0.0417(11) Uani 1 1 d . . . . .
O3 O -0.1072(5) 0.8547(4) -0.0121(4) 0.0555(13) Uani 1 1 d D . . . .
N1 N -0.3471(5) 0.8350(4) 0.5382(3) 0.0348(12) Uani 1 1 d . . . . .
N4 N -0.4823(5) 0.8316(5) 0.7005(3) 0.0385(13) Uani 1 1 d . . . . .
N6 N 0.7811(12) 0.0891(11) 0.6076(7) 0.067(4) Uani 0.5 1 d D . P B -1
N3 N 0.6808(6) 0.9636(5) 0.2504(4) 0.0499(15) Uani 1 1 d . . . . .
N2 N 0.8855(15) -0.0629(14) 0.6957(8) 0.090(6) Uani 0.5 1 d D . P B -1
N5 N -0.2094(16) 1.0030(10) -0.0737(10) 0.089(3) Uani 0.551(13) 1 d D U P C 1
C1 C 0.2226(5) 0.6476(5) 0.3595(4) 0.0223(12) Uani 1 1 d . . . . .
C4 C -0.1783(5) 0.6768(5) 0.2679(3) 0.0224(12) Uani 1 1 d . . . . .
C6 C -0.1126(5) 0.6749(4) 0.3379(3) 0.0195(11) Uani 1 1 d . . . . .
C8 C 0.0209(5) 0.6670(5) 0.3143(4) 0.0227(12) Uani 1 1 d . . . . .
H8 H 0.070596 0.667000 0.252423 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0797(5) 0.6592(5) 0.3812(4) 0.0226(12) Uani 1 1 d . . . . .
C12 C 0.0054(5) 0.6621(5) 0.4703(4) 0.0242(12) Uani 1 1 d . . . . .
H12 H 0.043563 0.655000 0.517028 0.029 Uiso 1 1 calc R U . . .
C14 C -0.1276(5) 0.6756(5) 0.4930(3) 0.0214(11) Uani 1 1 d . . . . .
C16 C -0.1858(5) 0.6782(5) 0.4268(3) 0.0224(12) Uani 1 1 d . . . . .
H16 H -0.275020 0.682211 0.442698 0.027 Uiso 1 1 calc R U . . .
C18 C -0.2048(5) 0.6805(5) 0.5884(3) 0.0222(11) Uani 1 1 d . . . . .
C20 C -0.3114(5) 0.7555(5) 0.6042(3) 0.0215(11) Uani 1 1 d . . . . .
C22 C -0.3887(5) 0.7548(5) 0.6976(4) 0.0248(12) Uani 1 1 d . . . . .
C24 C -0.3624(5) 0.6796(5) 0.7768(3) 0.0203(11) Uani 1 1 d . . . . .
O13 O 1.4692(3) -0.3342(3) 0.4732(2) 0.0267(9) Uani 1 1 d . . . . .
C26 C -0.2547(5) 0.6140(5) 0.7577(4) 0.0242(12) Uani 1 1 d . . . . .
H26 H -0.233616 0.567126 0.809050 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1781(5) 0.6156(5) 0.6659(4) 0.0256(12) Uani 1 1 d . . . . .
H28 H -0.106578 0.571056 0.657304 0.031 Uiso 1 1 calc R U . . .
C30 C -0.4448(5) 0.6713(5) 0.8736(3) 0.0229(12) Uani 1 1 d . . . . .
C32 C -0.5779(5) 0.6790(5) 0.8978(3) 0.0232(12) Uani 1 1 d . . . . .
H32 H -0.615812 0.694864 0.850088 0.028 Uiso 1 1 calc R U . . .
C34 C -0.6536(5) 0.6635(5) 0.9909(3) 0.0211(11) Uani 1 1 d . . . . .
C36 C -0.5967(5) 0.6421(5) 1.0604(3) 0.0221(12) Uani 1 1 d . . . . .
H36 H -0.647479 0.629882 1.124204 0.026 Uiso 1 1 calc R U . . .
C38 C -0.4621(5) 0.6384(5) 1.0355(3) 0.0201(11) Uani 1 1 d . . . . .
C40 C -0.3876(5) 0.6525(5) 0.9425(3) 0.0214(11) Uani 1 1 d . . . . .
H40 H -0.298258 0.649419 0.925988 0.026 Uiso 1 1 calc R U . . .
C42 C -0.3960(5) 0.6246(5) 1.1069(3) 0.0220(12) Uani 1 1 d . . . . .
C44 C -0.7982(5) 0.6672(5) 1.0160(4) 0.0252(12) Uani 1 1 d . . . . .
C46 C 0.577(3) 0.376(3) 0.4436(19) 0.0181(15) Uani 0.5 1 d . U P B -1
C48 C 0.944(3) 0.3879(17) 0.149(2) 0.023(5) Uani 0.5 1 d . U P B -1
C50 C 0.8720(13) 0.1933(9) 0.3989(9) 0.022(2) Uani 0.5 1 d G U P B -1
C25 C 0.7600(13) 0.2405(11) 0.4444(7) 0.021(2) Uani 0.5 1 d G U P B -1
H25 H 0.720572 0.213524 0.510308 0.025 Uiso 0.5 1 calc R U P B -1
C13 C 0.7069(11) 0.3281(11) 0.3915(10) 0.021(2) Uani 0.5 1 d G U P B -1
C27 C 0.7659(14) 0.3684(9) 0.2930(10) 0.021(2) Uani 0.5 1 d G U P B -1
H27 H 0.730344 0.426966 0.257566 0.025 Uiso 0.5 1 calc R U P B -1
C7 C 0.8779(13) 0.3212(9) 0.2474(7) 0.020(2) Uani 0.5 1 d G U P B -1
C29 C 0.9310(11) 0.2337(9) 0.3004(9) 0.021(2) Uani 0.5 1 d G U P B -1
H29 H 1.005917 0.202136 0.269916 0.026 Uiso 0.5 1 calc R U P B -1
C15 C 0.5973(6) 0.8822(5) 0.3089(5) 0.0401(15) Uani 1 1 d . . . . .
H15 H 0.597034 0.857760 0.371866 0.048 Uiso 1 1 calc R U . . .
C31 C -0.1964(11) 0.8914(9) -0.0423(8) 0.092(2) Uani 1 1 d D U . . .
H31 H -0.255446 0.842171 -0.043665 0.110 Uiso 0.551(13) 1 calc R U P C 1
H31A H -0.269324 0.844724 -0.021656 0.110 Uiso 0.449(13) 1 calc R U P C 2
C2 C 0.6858(11) 1.0034(9) 0.1541(6) 0.098(4) Uani 1 1 d . U . . .
H2A H 0.758644 0.973450 0.114746 0.147 Uiso 1 1 calc R U . . .
H2B H 0.694321 1.083527 0.133939 0.147 Uiso 1 1 calc R U . . .
H2C H 0.607935 0.980507 0.148099 0.147 Uiso 1 1 calc R U . . .
C33 C 0.7709(8) 1.0169(8) 0.2797(8) 0.085(3) Uani 1 1 d . U . . .
H33A H 0.754146 0.986574 0.347293 0.127 Uiso 1 1 calc R U . . .
H33B H 0.759121 1.095971 0.264905 0.127 Uiso 1 1 calc R U . . .
H33C H 0.858074 1.002736 0.245832 0.127 Uiso 1 1 calc R U . . .
C17 C -0.095(2) 1.0767(16) -0.103(2) 0.092(4) Uani 0.551(13) 1 d D U P C 1
H17A H -0.036367 1.040690 -0.070914 0.138 Uiso 0.551(13) 1 calc R U P C 1
H17B H -0.121058 1.145258 -0.087244 0.138 Uiso 0.551(13) 1 calc R U P C 1
H17C H -0.053446 1.092581 -0.171249 0.138 Uiso 0.551(13) 1 calc R U P C 1
Dy2A Dy -0.0606(4) 0.6678(9) 0.0458(3) 0.057(2) Uani 0.26(2) 1 d D . P A -2
O7 O 1.0985(13) -0.4805(10) 0.8938(10) 0.025(2) Uani 0.5 1 d . U P B -1
O15 O 0.962(4) -0.310(2) 0.888(3) 0.029(6) Uani 0.5 1 d . . P B -1
O2 O 1.468(4) -0.456(3) 0.607(3) 0.025(6) Uani 0.5 1 d . U P B -1
C9 C 1.423(3) -0.369(3) 0.5647(19) 0.0181(15) Uani 0.5 1 d . U P B -1
C37 C 1.049(3) -0.367(2) 0.853(2) 0.020(2) Uani 0.5 1 d . U P B -1
C19 C 1.1273(13) -0.1928(9) 0.6079(9) 0.0196(18) Uani 0.5 1 d G U P B -1
C39 C 1.2488(12) -0.2264(10) 0.5623(7) 0.0177(17) Uani 0.5 1 d G U P B -1
H39 H 1.294233 -0.187661 0.499352 0.021 Uiso 0.5 1 calc R U P B -1
C5 C 1.3024(10) -0.3178(11) 0.6106(10) 0.0181(15) Uani 0.5 1 d G U P B -1
C41 C 1.2345(13) -0.3757(9) 0.7046(10) 0.0186(17) Uani 0.5 1 d G U P B -1
H41 H 1.270291 -0.436902 0.736992 0.022 Uiso 0.5 1 calc R U P B -1
C21 C 1.1130(13) -0.3421(9) 0.7503(7) 0.0181(17) Uani 0.5 1 d G U P B -1
C43 C 1.0594(10) -0.2506(10) 0.7020(9) 0.0192(18) Uani 0.5 1 d G U P B -1
H43 H 0.978148 -0.228126 0.732520 0.023 Uiso 0.5 1 calc R U P B -1
C11 C 1.0454(10) -0.0967(9) 0.5503(7) 0.0261(18) Uani 0.5 1 d G U P B -1
C45 C 1.0947(9) -0.0596(9) 0.4509(7) 0.0281(18) Uani 0.5 1 d G U P B -1
H45 H 1.166461 -0.092535 0.417930 0.034 Uiso 0.5 1 calc R U P B -1
C23 C 1.0369(10) 0.0269(9) 0.4009(7) 0.0272(18) Uani 0.5 1 d G U P B -1
H23 H 1.069874 0.051722 0.334478 0.033 Uiso 0.5 1 calc R U P B -1
C47 C 0.9297(9) 0.0761(9) 0.4503(7) 0.0238(18) Uani 0.5 1 d G U P B -1
C3 C 0.8803(9) 0.0389(9) 0.5496(7) 0.0266(18) Uani 0.5 1 d DG U P B -1
C49 C 0.9382(10) -0.0475(9) 0.5996(7) 0.0278(18) Uani 0.5 1 d DG U P B -1
C35 C -0.3371(18) 1.0552(15) -0.0745(15) 0.096(4) Uani 0.551(13) 1 d D U P C 1
H35A H -0.396754 0.999422 -0.070247 0.144 Uiso 0.551(13) 1 calc R U P C 1
H35B H -0.324255 1.114085 -0.132808 0.144 Uiso 0.551(13) 1 calc R U P C 1
H35C H -0.371241 1.085192 -0.020832 0.144 Uiso 0.551(13) 1 calc R U P C 1
N5A N -0.1981(17) 0.9935(12) -0.1029(13) 0.091(3) Uani 0.449(13) 1 d D U P C 2
C17A C -0.130(3) 1.0959(17) -0.116(3) 0.095(4) Uani 0.449(13) 1 d D U P C 2
H17D H -0.191396 1.151075 -0.099879 0.143 Uiso 0.449(13) 1 calc R U P C 2
H17E H -0.075636 1.123100 -0.181334 0.143 Uiso 0.449(13) 1 calc R U P C 2
H17F H -0.077984 1.081305 -0.074842 0.143 Uiso 0.449(13) 1 calc R U P C 2
C35A C -0.283(2) 1.0141(19) -0.1648(17) 0.100(4) Uani 0.449(13) 1 d D U P C 2
H35D H -0.267132 0.959830 -0.200119 0.151 Uiso 0.449(13) 1 calc R U P C 2
H35E H -0.264270 1.087709 -0.208617 0.151 Uiso 0.449(13) 1 calc R U P C 2
H35F H -0.372068 1.007739 -0.125060 0.151 Uiso 0.449(13) 1 calc R U P C 2


_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
Dy1 O4 2.224(4) 1_654 ?
Dy1 O12 2.294(4) 1_655 ?
Dy1 O14 2.437(4) . ?
Dy1 O16 2.346(4) . ?
Dy1 O5 2.39(3) . ?
Dy1 O11 2.418(4) . ?
Dy1 O13 2.278(3) 1_465 ?
Dy2 O10 2.225(4) . ?
Dy2 O3 2.462(5) . ?
S1 N1 1.618(5) . ?
S1 N4 1.586(5) . ?
S2 N6 1.571(10) . ?
S2 N2 1.599(11) . ?
O1 C42 1.246(6) . ?
O4 C42 1.222(6) . ?
O6 C44 1.253(7) . ?
O8 C44 1.272(6) . ?
O10 C4 1.223(6) . ?
O10 Dy2A 2.153(7) . ?
O12 C4 1.254(6) . ?
O14 C1 1.240(6) . ?
O16 C1 1.241(6) . ?
O17 C48 1.09(3) . ?
O9 C48 1.33(4) . ?
O5 C46 1.31(5) . ?
O11 C15 1.271(8) . ?
O3 C31 1.232(11) . ?
O3 Dy2A 2.341(10) . ?
N1 C20 1.348(7) . ?
N4 C22 1.363(7) . ?
N6 C3 1.404(12) . ?
N3 C15 1.316(8) . ?
N3 C2 1.409(10) . ?
N3 C33 1.475(10) . ?
N2 C49 1.361(13) . ?
N5 C31 1.354(15) . ?
N5 C17 1.467(16) . ?
N5 C35 1.514(18) . ?
C1 C10 1.501(7) . ?
C4 C6 1.480(7) . ?
C6 C8 1.394(7) . ?
C6 C16 1.351(7) . ?
C8 H8 0.9300 . ?
C8 C10 1.367(7) . ?
C10 C12 1.355(7) . ?
C12 H12 0.9300 . ?
C12 C14 1.397(7) . ?
C14 C16 1.366(7) . ?
C14 C18 1.453(7) . ?
C16 H16 0.9300 . ?
C18 C20 1.455(7) . ?
C18 C28 1.350(7) . ?
C20 C22 1.408(7) . ?
C22 C24 1.415(7) . ?
C24 C26 1.395(7) . ?
C24 C30 1.445(7) . ?
O13 C9 1.28(3) . ?
C26 H26 0.9300 . ?
C26 C28 1.383(7) . ?
C28 H28 0.9300 . ?
C30 C32 1.389(7) . ?
C30 C40 1.365(7) . ?
C32 H32 0.9300 . ?
C32 C34 1.365(7) . ?
C34 C36 1.368(7) . ?
C34 C44 1.506(7) . ?
C36 H36 0.9300 . ?
C36 C38 1.400(7) . ?
C38 C40 1.363(7) . ?
C38 C42 1.476(6) . ?
C40 H40 0.9300 . ?
C46 C13 1.56(3) . ?
C48 C7 1.47(3) . ?
C50 C25 1.3900 . ?
C50 C29 1.3900 . ?
C50 C47 1.653(15) . ?
C25 H25 0.9300 . ?
C25 C13 1.3900 . ?
C13 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C7 1.3900 . ?
C7 C29 1.3900 . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 H31A 0.9300 . ?
C31 N5A 1.352(16) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O7 C37 1.52(3) . ?
O15 C37 1.23(5) . ?
O2 C9 1.26(5) . ?
C9 C5 1.49(3) . ?
C37 C21 1.45(4) . ?
C19 C39 1.3900 . ?
C19 C43 1.3900 . ?
C19 C11 1.683(14) . ?
C39 H39 0.9300 . ?
C39 C5 1.3900 . ?
C5 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C21 1.3900 . ?
C21 C43 1.3900 . ?
C43 H43 0.9300 . ?
C11 C45 1.3900 . ?
C11 C49 1.3900 . ?
C45 H45 0.9300 . ?
C45 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C47 1.3900 . ?
C47 C3 1.3900 . ?
C3 C49 1.3900 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N5A C17A 1.453(18) . ?
N5A C35A 1.509(19) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?

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
O4 Dy1 O12 85.24(13) 1_654 1_655 ?
O4 Dy1 O14 75.81(14) 1_654 . ?
O4 Dy1 O16 113.54(14) 1_654 . ?
O4 Dy1 O5 83.6(8) 1_654 . ?
O4 Dy1 O11 102.67(16) 1_654 . ?
O4 Dy1 O13 169.46(13) 1_654 1_465 ?
O12 Dy1 O14 144.84(14) 1_655 . ?
O12 Dy1 O16 159.51(13) 1_655 . ?
O12 Dy1 O5 86.9(8) 1_655 . ?
O12 Dy1 O11 75.60(16) 1_655 . ?
O16 Dy1 O14 53.21(13) . . ?
O16 Dy1 O5 87.1(9) . . ?
O16 Dy1 O11 106.41(16) . . ?
O5 Dy1 O14 119.3(8) . . ?
O5 Dy1 O11 160.7(8) . . ?
O11 Dy1 O14 79.98(16) . . ?
O13 Dy1 O12 84.45(13) 1_465 1_655 ?
O13 Dy1 O14 114.20(13) 1_465 . ?
O13 Dy1 O16 76.37(14) 1_465 . ?
O13 Dy1 O5 93.6(8) 1_465 . ?
O13 Dy1 O11 76.85(15) 1_465 . ?
O10 Dy2 O3 82.69(19) . . ?
N4 S1 N1 99.2(2) . . ?
N6 S2 N2 102.0(6) . . ?
C42 O4 Dy1 147.3(4) . 1_456 ?
C4 O10 Dy2 147.7(4) . . ?
C4 O10 Dy2A 150.3(5) . . ?
C4 O12 Dy1 173.9(3) . 1_455 ?
C1 O14 Dy1 91.4(3) . . ?
C1 O16 Dy1 95.8(3) . . ?
C46 O5 Dy1 136(2) . . ?
C15 O11 Dy1 124.2(4) . . ?
C31 O3 Dy2 126.4(6) . . ?
C31 O3 Dy2A 128.1(7) . . ?
C20 N1 S1 108.6(4) . . ?
C22 N4 S1 107.4(4) . . ?
C3 N6 S2 104.6(8) . . ?
C15 N3 C2 119.1(7) . . ?
C15 N3 C33 123.7(7) . . ?
C2 N3 C33 117.3(7) . . ?
C49 N2 S2 107.6(8) . . ?
C31 N5 C17 118.2(15) . . ?
C31 N5 C35 123.2(14) . . ?
C17 N5 C35 118.6(14) . . ?
O14 C1 O16 119.5(5) . . ?
O14 C1 C10 120.9(5) . . ?
O16 C1 C10 119.5(5) . . ?
O10 C4 O12 124.4(5) . . ?
O10 C4 C6 116.2(4) . . ?
O12 C4 C6 119.4(4) . . ?
C8 C6 C4 121.4(4) . . ?
C16 C6 C4 118.2(4) . . ?
C16 C6 C8 120.4(5) . . ?
C6 C8 H8 119.6 . . ?
C10 C8 C6 120.7(5) . . ?
C10 C8 H8 119.6 . . ?
C8 C10 C1 122.4(4) . . ?
C12 C10 C1 119.1(4) . . ?
C12 C10 C8 118.4(5) . . ?
C10 C12 H12 119.5 . . ?
C10 C12 C14 121.1(5) . . ?
C14 C12 H12 119.5 . . ?
C12 C14 C18 120.0(4) . . ?
C16 C14 C12 119.8(4) . . ?
C16 C14 C18 120.1(4) . . ?
C6 C16 C14 119.4(5) . . ?
C6 C16 H16 120.3 . . ?
C14 C16 H16 120.3 . . ?
C14 C18 C20 121.9(5) . . ?
C28 C18 C14 120.4(5) . . ?
C28 C18 C20 117.8(5) . . ?
N1 C20 C18 128.1(4) . . ?
N1 C20 C22 111.1(5) . . ?
C22 C20 C18 120.7(5) . . ?
N4 C22 C20 113.7(5) . . ?
N4 C22 C24 127.0(5) . . ?
C20 C22 C24 119.3(5) . . ?
C22 C24 C30 120.9(5) . . ?
C26 C24 C22 117.6(4) . . ?
C26 C24 C30 121.5(5) . . ?
C9 O13 Dy1 145.8(13) . 1_645 ?
C24 C26 H26 118.5 . . ?
C28 C26 C24 122.9(5) . . ?
C28 C26 H26 118.5 . . ?
C18 C28 C26 121.4(5) . . ?
C18 C28 H28 119.3 . . ?
C26 C28 H28 119.3 . . ?
C32 C30 C24 122.2(5) . . ?
C40 C30 C24 117.6(5) . . ?
C40 C30 C32 120.2(5) . . ?
C30 C32 H32 119.7 . . ?
C34 C32 C30 120.6(5) . . ?
C34 C32 H32 119.7 . . ?
C32 C34 C36 119.2(5) . . ?
C32 C34 C44 119.7(4) . . ?
C36 C34 C44 121.1(4) . . ?
C34 C36 H36 119.9 . . ?
C34 C36 C38 120.1(5) . . ?
C38 C36 H36 119.9 . . ?
C36 C38 C42 122.0(4) . . ?
C40 C38 C36 120.1(4) . . ?
C40 C38 C42 117.8(4) . . ?
C30 C40 H40 120.2 . . ?
C38 C40 C30 119.6(5) . . ?
C38 C40 H40 120.2 . . ?
O1 C42 C38 118.3(4) . . ?
O4 C42 O1 124.6(5) . . ?
O4 C42 C38 117.1(4) . . ?
O6 C44 O8 120.4(5) . . ?
O6 C44 C34 120.0(5) . . ?
O8 C44 C34 119.6(5) . . ?
O5 C46 C13 116(2) . . ?
O17 C48 O9 114(3) . . ?
O17 C48 C7 130(3) . . ?
O9 C48 C7 112(2) . . ?
C25 C50 C29 120.0 . . ?
C25 C50 C47 124.2(9) . . ?
C29 C50 C47 115.0(9) . . ?
C50 C25 H25 120.0 . . ?
C50 C25 C13 120.0 . . ?
C13 C25 H25 120.0 . . ?
C25 C13 C46 119.0(13) . . ?
C27 C13 C46 121.0(13) . . ?
C27 C13 C25 120.0 . . ?
C13 C27 H27 120.0 . . ?
C7 C27 C13 120.0 . . ?
C7 C27 H27 120.0 . . ?
C27 C7 C48 113.4(13) . . ?
C27 C7 C29 120.0 . . ?
C29 C7 C48 125.2(14) . . ?
C50 C29 H29 120.0 . . ?
C7 C29 C50 120.0 . . ?
C7 C29 H29 120.0 . . ?
O11 C15 N3 126.7(6) . . ?
O11 C15 H15 116.7 . . ?
N3 C15 H15 116.7 . . ?
O3 C31 N5 120.5(12) . . ?
O3 C31 H31 119.7 . . ?
O3 C31 H31A 117.0 . . ?
O3 C31 N5A 125.9(13) . . ?
N5 C31 H31 119.7 . . ?
N5A C31 H31A 117.0 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O10 Dy2A O3 87.2(4) . . ?
O13 C9 C5 116(2) . . ?
O2 C9 O13 119(3) . . ?
O2 C9 C5 124(3) . . ?
O15 C37 O7 133(3) . . ?
O15 C37 C21 122(3) . . ?
C21 C37 O7 104(2) . . ?
C39 C19 C43 120.0 . . ?
C39 C19 C11 123.1(9) . . ?
C43 C19 C11 116.2(9) . . ?
C19 C39 H39 120.0 . . ?
C5 C39 C19 120.0 . . ?
C5 C39 H39 120.0 . . ?
C39 C5 C9 124.1(14) . . ?
C39 C5 C41 120.0 . . ?
C41 C5 C9 115.4(14) . . ?
C5 C41 H41 120.0 . . ?
C21 C41 C5 120.0 . . ?
C21 C41 H41 120.0 . . ?
C41 C21 C37 126.3(16) . . ?
C43 C21 C37 110.7(15) . . ?
C43 C21 C41 120.0 . . ?
C19 C43 H43 120.0 . . ?
C21 C43 C19 120.0 . . ?
C21 C43 H43 120.0 . . ?
C45 C11 C19 118.1(6) . . ?
C45 C11 C49 120.0 . . ?
C49 C11 C19 121.7(6) . . ?
C11 C45 H45 120.0 . . ?
C23 C45 C11 120.0 . . ?
C23 C45 H45 120.0 . . ?
C45 C23 H23 120.0 . . ?
C47 C23 C45 120.0 . . ?
C47 C23 H23 120.0 . . ?
C23 C47 C50 122.8(6) . . ?
C23 C47 C3 120.0 . . ?
C3 C47 C50 116.2(6) . . ?
C47 C3 N6 125.1(7) . . ?
C49 C3 N6 114.6(7) . . ?
C49 C3 C47 120.0 . . ?
N2 C49 C11 128.5(7) . . ?
N2 C49 C3 111.0(7) . . ?
C3 C49 C11 120.0 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 N5A C17A 128.3(17) . . ?
C31 N5A C35A 120.7(16) . . ?
C17A N5A C35A 110.9(16) . . ?
N5A C17A H17D 109.5 . . ?
N5A C17A H17E 109.5 . . ?
N5A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N5A C35A H35D 109.5 . . ?
N5A C35A H35E 109.5 . . ?
N5A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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
Dy1 O4 C42 O1 49.2(10) 1_456 . . . ?
Dy1 O4 C42 C38 -130.0(6) 1_456 . . . ?
Dy1 O14 C1 O16 -2.5(6) . . . . ?
Dy1 O14 C1 C10 175.5(5) . . . . ?
Dy1 O16 C1 O14 2.6(6) . . . . ?
Dy1 O16 C1 C10 -175.4(4) . . . . ?
Dy1 O5 C46 C13 -104(3) . . . . ?
Dy1 O11 C15 N3 132.8(6) . . . . ?
Dy1 O13 C9 O2 70(4) 1_645 . . . ?
Dy1 O13 C9 C5 -98(3) 1_645 . . . ?
Dy2 O10 C4 O12 -41.9(12) . . . . ?
Dy2 O10 C4 C6 138.5(6) . . . . ?
Dy2 O3 C31 N5 -178.7(9) . . . . ?
S1 N1 C20 C18 -177.7(5) . . . . ?
S1 N1 C20 C22 -0.7(6) . . . . ?
S1 N4 C22 C20 -1.1(7) . . . . ?
S1 N4 C22 C24 177.6(5) . . . . ?
S2 N6 C3 C47 -175.2(6) . . . . ?
S2 N6 C3 C49 -1.5(13) . . . . ?
S2 N2 C49 C11 175.3(7) . . . . ?
S2 N2 C49 C3 3.0(15) . . . . ?
O10 C4 C6 C8 -15.9(8) . . . . ?
O10 C4 C6 C16 165.7(6) . . . . ?
O12 C4 C6 C8 164.4(5) . . . . ?
O12 C4 C6 C16 -14.0(8) . . . . ?
O14 C1 C10 C8 33.3(9) . . . . ?
O14 C1 C10 C12 -146.8(6) . . . . ?
O16 C1 C10 C8 -148.6(6) . . . . ?
O16 C1 C10 C12 31.3(8) . . . . ?
O17 C48 C7 C27 -23(4) . . . . ?
O17 C48 C7 C29 170(2) . . . . ?
O9 C48 C7 C27 -179(2) . . . . ?
O9 C48 C7 C29 15(4) . . . . ?
O5 C46 C13 C25 -164(2) . . . . ?
O5 C46 C13 C27 13(3) . . . . ?
O3 C31 N5A C17A -28(2) . . . . ?
O3 C31 N5A C35A 155.6(15) . . . . ?
N1 S1 N4 C22 0.6(5) . . . . ?
N1 C20 C22 N4 1.2(7) . . . . ?
N1 C20 C22 C24 -177.6(5) . . . . ?
N4 S1 N1 C20 0.1(5) . . . . ?
N4 C22 C24 C26 -174.7(6) . . . . ?
N4 C22 C24 C30 5.4(9) . . . . ?
N6 S2 N2 C49 -3.7(16) . . . . ?
N6 C3 C49 N2 -1.0(13) . . . . ?
N6 C3 C49 C11 -174.0(10) . . . . ?
N2 S2 N6 C3 3.0(14) . . . . ?
C1 C10 C12 C14 178.4(5) . . . . ?
C4 C6 C8 C10 -176.5(5) . . . . ?
C4 C6 C16 C14 179.5(5) . . . . ?
C6 C8 C10 C1 178.4(5) . . . . ?
C6 C8 C10 C12 -1.6(9) . . . . ?
C8 C6 C16 C14 1.1(9) . . . . ?
C8 C10 C12 C14 -1.6(9) . . . . ?
C10 C12 C14 C16 4.6(9) . . . . ?
C10 C12 C14 C18 -178.8(5) . . . . ?
C12 C14 C16 C6 -4.2(9) . . . . ?
C12 C14 C18 C20 141.8(6) . . . . ?
C12 C14 C18 C28 -37.4(8) . . . . ?
C14 C18 C20 N1 -6.5(9) . . . . ?
C14 C18 C20 C22 176.8(5) . . . . ?
C14 C18 C28 C26 -176.1(5) . . . . ?
C16 C6 C8 C10 1.9(9) . . . . ?
C16 C14 C18 C20 -41.7(8) . . . . ?
C16 C14 C18 C28 139.1(6) . . . . ?
C18 C14 C16 C6 179.2(5) . . . . ?
C18 C20 C22 N4 178.4(5) . . . . ?
C18 C20 C22 C24 -0.4(8) . . . . ?
C20 C18 C28 C26 4.6(8) . . . . ?
C20 C22 C24 C26 3.9(8) . . . . ?
C20 C22 C24 C30 -175.9(5) . . . . ?
C22 C24 C26 C28 -3.4(8) . . . . ?
C22 C24 C30 C32 37.6(8) . . . . ?
C22 C24 C30 C40 -144.1(6) . . . . ?
C24 C26 C28 C18 -1.1(9) . . . . ?
C24 C30 C32 C34 175.7(5) . . . . ?
C24 C30 C40 C38 -176.6(5) . . . . ?
O13 C9 C5 C39 -9(3) . . . . ?
O13 C9 C5 C41 163.2(17) . . . . ?
C26 C24 C30 C32 -142.3(6) . . . . ?
C26 C24 C30 C40 36.1(8) . . . . ?
C28 C18 C20 N1 172.7(6) . . . . ?
C28 C18 C20 C22 -4.0(8) . . . . ?
C30 C24 C26 C28 176.4(5) . . . . ?
C30 C32 C34 C36 1.1(9) . . . . ?
C30 C32 C34 C44 -177.3(5) . . . . ?
C32 C30 C40 C38 1.8(9) . . . . ?
C32 C34 C36 C38 1.3(9) . . . . ?
C32 C34 C44 O6 139.8(6) . . . . ?
C32 C34 C44 O8 -39.3(8) . . . . ?
C34 C36 C38 C40 -2.2(9) . . . . ?
C34 C36 C38 C42 175.0(5) . . . . ?
C36 C34 C44 O6 -38.5(8) . . . . ?
C36 C34 C44 O8 142.4(6) . . . . ?
C36 C38 C40 C30 0.6(9) . . . . ?
C36 C38 C42 O1 -167.8(6) . . . . ?
C36 C38 C42 O4 11.5(8) . . . . ?
C40 C30 C32 C34 -2.6(9) . . . . ?
C40 C38 C42 O1 9.4(8) . . . . ?
C40 C38 C42 O4 -171.3(5) . . . . ?
C42 C38 C40 C30 -176.7(5) . . . . ?
C44 C34 C36 C38 179.6(5) . . . . ?
C46 C13 C27 C7 -177.0(14) . . . . ?
C48 C7 C29 C50 165.4(19) . . . . ?
C50 C25 C13 C46 177.1(14) . . . . ?
C50 C25 C13 C27 0.0 . . . . ?
C50 C47 C3 N6 4.3(12) . . . . ?
C50 C47 C3 C49 -169.1(8) . . . . ?
C25 C50 C29 C7 0.0 . . . . ?
C25 C50 C47 C23 175.3(6) . . . . ?
C25 C50 C47 C3 -15.9(11) . . . . ?
C25 C13 C27 C7 0.0 . . . . ?
C13 C27 C7 C48 -167.0(18) . . . . ?
C13 C27 C7 C29 0.0 . . . . ?
C27 C7 C29 C50 0.0 . . . . ?
C29 C50 C25 C13 0.0 . . . . ?
C29 C50 C47 C23 5.9(10) . . . . ?
C29 C50 C47 C3 174.6(6) . . . . ?
C2 N3 C15 O11 -0.3(12) . . . . ?
C33 N3 C15 O11 179.6(7) . . . . ?
C17 N5 C31 O3 21.6(19) . . . . ?
Dy2A O10 C4 O12 -38.0(13) . . . . ?
Dy2A O10 C4 C6 142.3(7) . . . . ?
Dy2A O3 C31 N5A -156.5(12) . . . . ?
O7 C37 C21 C41 -30(3) . . . . ?
O7 C37 C21 C43 169.2(14) . . . . ?
O15 C37 C21 C41 158(3) . . . . ?
O15 C37 C21 C43 -2(4) . . . . ?
O2 C9 C5 C39 -176(2) . . . . ?
O2 C9 C5 C41 -4(3) . . . . ?
C9 C5 C41 C21 -172.5(15) . . . . ?
C37 C21 C43 C19 161.7(18) . . . . ?
C19 C39 C5 C9 171.8(16) . . . . ?
C19 C39 C5 C41 0.0 . . . . ?
C19 C11 C45 C23 -174.1(8) . . . . ?
C19 C11 C49 N2 2.3(14) . . . . ?
C19 C11 C49 C3 173.9(8) . . . . ?
C39 C19 C43 C21 0.0 . . . . ?
C39 C19 C11 C45 8.0(11) . . . . ?
C39 C19 C11 C49 -166.1(6) . . . . ?
C39 C5 C41 C21 0.0 . . . . ?
C5 C41 C21 C37 -158.7(19) . . . . ?
C5 C41 C21 C43 0.0 . . . . ?
C41 C21 C43 C19 0.0 . . . . ?
C43 C19 C39 C5 0.0 . . . . ?
C43 C19 C11 C45 -162.4(6) . . . . ?
C43 C19 C11 C49 23.5(10) . . . . ?
C11 C19 C39 C5 -170.0(11) . . . . ?
C11 C19 C43 C21 170.7(10) . . . . ?
C11 C45 C23 C47 0.0 . . . . ?
C45 C11 C49 N2 -171.6(14) . . . . ?
C45 C11 C49 C3 0.0 . . . . ?
C45 C23 C47 C50 168.3(9) . . . . ?
C45 C23 C47 C3 0.0 . . . . ?
C23 C47 C3 N6 173.4(12) . . . . ?
C23 C47 C3 C49 0.0 . . . . ?
C47 C50 C25 C13 -168.9(12) . . . . ?
C47 C50 C29 C7 169.9(11) . . . . ?
C47 C3 C49 N2 173.0(12) . . . . ?
C47 C3 C49 C11 0.0 . . . . ?
C49 C11 C45 C23 0.0 . . . . ?
C35 N5 C31 O3 -154.9(13) . . . . ?

_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_JXUST-40b
_database_code_depnum_ccdc_archive 'CCDC 2308836'
loop_
_audit_author_name
_audit_author_address
'Jin-Jin Wang'
;Jiangxi University of Science and Technology
China
;

_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H52 Gd4 N10 O28 S3'
_chemical_formula_sum            'C78 H52 Gd4 N10 O28 S3'
_chemical_formula_weight         2302.47
_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      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                   10.9670(6)
_cell_length_b                   11.1536(7)
_cell_length_c                   15.9824(10)
_cell_angle_alpha                73.676(2)
_cell_angle_beta                 71.786(2)
_cell_angle_gamma                86.984(2)
_cell_volume                     1780.85(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6921
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.7312
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8625.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22729
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4738
_reflns_number_total             6234
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+4.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-C23
 1.2 with sigma of 0.01
 C31-C2
 1.39 with sigma of 0.01
 S1-N4 = N4-C28 = C28-C26 = C26-N1 = N1-S1
 1.39 with sigma of 0.01
 C35-C29 \\sim C52-C31
 with sigma of 0.02
 C17-C3 \\sim C13-C2
 with sigma of 0.02
 O13-C5 \\sim O13-C43
 with sigma of 0.02
 C39-N7 \\sim C21-N2
 with sigma of 0.02
 O13-N7 \\sim O13-N2
 with sigma of 0.04
 C39-C5 \\sim C21-C43
 with sigma of 0.04
 C39-C41 \\sim C21-C11
 with sigma of 0.04
 C5-C41 \\sim C43-C11
 with sigma of 0.04
 O13-C43 \\sim O13-C5
 with sigma of 0.02
 N7-C5 \\sim N2-C43
 with sigma of 0.02
 N7-C39 \\sim N2-C21
 with sigma of 0.02
 N7-C41 \\sim N2-C11
 with sigma of 0.02
 Gd2-O6 \\sim Gd2-O4
 with sigma of 0.02
 O14B-C44 \\sim O14A-C44
 with sigma of 0.02
2. Restrained planarity
 S1, N4, C28, C26, N1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O16 \\sim C46: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C2 \\sim C15 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Gd1 \\sim Gd1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O13 \\sim C39 \\sim N7 \\sim C5 \\sim C41 \\sim C21 \\sim N2 \\sim C43 \\sim
C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C50 \\sim C49 \\sim C51 \\sim C17 \\sim C31 \\sim C15 \\sim C47 \\sim C53 \\sim
C52 \\sim C2 \\sim C7 \\sim C27 \\sim C13 \\sim C35 \\sim C3 \\sim C29 \\sim
C25 \\sim C33: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C45: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
C44 \\sim O14B \\sim O14A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C48) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O7) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O16) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C5) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.01
Uanis(C5) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7) = Uanis(C48)
Uanis(C45) = Uanis(C49)
Uanis(C46) = Uanis(C53)
4. Rigid body (RIGU) restrains
 C2, C15, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Gd1A)=1-FVAR(1)
 Sof(Gd1)=FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(N2)=Sof(C43)=Sof(H43)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(N7)=Sof(C5)=Sof(H5)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(O14B)=1-FVAR(3)
 Sof(O14A)=FVAR(3)
 Fixed Sof: O16(0.5) O17(0.5) O9(0.5) C46(0.5) C48(0.5) C50(0.5) C52(0.5)
 H52(0.5) C53(0.5) C27(0.5) H27(0.5) C7(0.5) C29(0.5) H29(0.5) C15(0.5)
 C31(0.5) H31(0.5) C2(0.5) H2(0.5) C33(0.5) C17(0.5) C35(0.5) S2(0.5) O7(0.5)
 O15(0.5) O2(0.5) N5(0.5) N3(0.5) C45(0.5) C23(0.5) C47(0.5) C3(0.5) H3(0.5)
 C49(0.5) C25(0.5) H25(0.5) C51(0.5) C13(0.5) H13(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C16(H16), C20(H20), C22(H22), C32(H32), C36(H36), C40(H40),
 C52(H52), C27(H27), C29(H29), C31(H31), C2(H2), C9(H9), C5(H5), C43(H43),
 C3(H3), C25(H25), C13(H13)
6.b Fitted hexagon refined as free rotating group:
 C50(C52,C53,C27,C7,C29), C15(C31,C2,C33,C17,C35), C47(C3,C49,C25,C51,C13)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.05986(3) 0.34488(9) 0.95507(3) 0.02129(17) Uani 0.922(2) 1 d . U P A 1
Gd2 Gd -0.48251(3) 0.36727(3) 0.66784(2) 0.01793(9) Uani 1 1 d D . . . .
S1 S 0.46776(19) 0.10257(19) 0.40614(13) 0.0476(5) Uani 1 1 d D . . . .
O1 O 0.2984(4) 0.3389(4) 0.7030(3) 0.0322(11) Uani 1 1 d . . . . .
O4 O -0.2962(4) 0.3090(4) 0.7207(3) 0.0364(12) Uani 1 1 d D . . . .
O6 O -0.2614(4) 0.4043(4) 0.5758(3) 0.0365(12) Uani 1 1 d D . . . .
O8 O 0.2758(4) 0.3631(5) -0.0765(3) 0.0428(13) Uani 1 1 d . . . . .
O10 O 0.4632(4) 0.4004(4) -0.1889(3) 0.0322(11) Uani 1 1 d . . . . .
O12 O 0.8661(4) 0.4006(5) -0.0881(3) 0.0466(14) Uani 1 1 d . . . . .
O14B O 0.850(3) 0.253(3) 0.031(3) 0.025(4) Uani 0.54(13) 1 d D U P B 2
O16 O 0.474(3) 0.674(2) 0.475(2) 0.020(3) Uani 0.5 1 d . U P A -1
O17 O 0.466(4) 0.550(4) 0.616(3) 0.026(7) Uani 0.5 1 d . U P A -1
O9 O 0.092(2) 0.5222(15) 0.8910(12) 0.046(6) Uani 0.5 1 d . U P A -1
O5 O 0.0462(4) 0.3198(5) 1.1112(3) 0.0438(13) Uani 1 1 d . . . . .
O11 O -0.5148(5) 0.1648(4) 0.7104(4) 0.0450(13) Uani 1 1 d . . . . .
N1 N 0.4830(5) 0.1656(5) 0.3025(3) 0.0373(15) Uani 1 1 d D . . . .
N4 N 0.3506(5) 0.1635(5) 0.4602(3) 0.0326(13) Uani 1 1 d D . . . .
N6 N -0.6815(6) 0.0354(6) 0.7485(5) 0.0515(18) Uani 1 1 d . . . . .
C1 C 0.1788(6) 0.3236(6) 0.7313(4) 0.0254(15) Uani 1 1 d . . . . .
C4 C -0.2197(6) 0.3518(6) 0.6398(4) 0.0238(14) Uani 1 1 d . . . . .
C6 C 0.1143(5) 0.3244(6) 0.6616(4) 0.0220(14) Uani 1 1 d . . . . .
C8 C -0.0201(6) 0.3324(6) 0.6855(4) 0.0246(14) Uani 1 1 d . . . . .
H8 H -0.068976 0.332415 0.744629 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0772(5) 0.3401(6) 0.6187(4) 0.0222(14) Uani 1 1 d . . . . .
C12 C -0.0035(6) 0.3372(6) 0.5297(4) 0.0261(15) Uani 1 1 d . . . . .
H12 H -0.043809 0.344483 0.485308 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1278(5) 0.3235(5) 0.5074(4) 0.0211(13) Uani 1 1 d . . . . .
C16 C 0.1862(5) 0.3214(5) 0.5726(4) 0.0219(14) Uani 1 1 d . . . . .
H16 H 0.275171 0.317995 0.557314 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2055(5) 0.3181(5) 0.4124(4) 0.0203(13) Uani 1 1 d . . . . .
C20 C 0.1792(6) 0.3834(5) 0.3350(4) 0.0236(14) Uani 1 1 d . . . . .
H20 H 0.106183 0.430750 0.341863 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2546(5) 0.3854(5) 0.2437(4) 0.0237(14) Uani 1 1 d . . . . .
H22 H 0.228388 0.434561 0.195405 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3617(5) 0.3200(5) 0.2237(4) 0.0193(13) Uani 1 1 d . . . . .
C26 C 0.3874(5) 0.2459(5) 0.3036(4) 0.0233(14) Uani 1 1 d D . . . .
C28 C 0.3113(5) 0.2443(5) 0.3943(3) 0.0211(13) Uani 1 1 d D . . . .
C30 C 0.4423(5) 0.3286(5) 0.1278(4) 0.0217(14) Uani 1 1 d . . . . .
C32 C 0.3871(6) 0.3477(5) 0.0584(4) 0.0225(14) Uani 1 1 d . . . . .
H32 H 0.298290 0.351705 0.073011 0.027 Uiso 1 1 calc R U . . .
C34 C 0.4610(5) 0.3614(5) -0.0341(4) 0.0200(13) Uani 1 1 d . . . . .
C36 C 0.5941(5) 0.3567(5) -0.0581(4) 0.0227(14) Uani 1 1 d . . . . .
H36 H 0.643656 0.367364 -0.118884 0.027 Uiso 1 1 calc R U . . .
C38 C 0.6513(5) 0.3358(5) 0.0107(4) 0.0208(14) Uani 1 1 d . . . . .
C40 C 0.5764(5) 0.3202(5) 0.1031(4) 0.0229(14) Uani 1 1 d . . . . .
H40 H 0.616616 0.304223 0.148267 0.027 Uiso 1 1 calc R U . . .
C42 C 0.3955(5) 0.3767(5) -0.1057(4) 0.0221(14) Uani 1 1 d . . . . .
C44 C 0.7951(6) 0.3320(6) -0.0152(4) 0.0247(14) Uani 1 1 d D U . . .
C46 C 0.423(3) 0.628(3) 0.5668(16) 0.0208(16) Uani 0.5 1 d . U P A -1
C48 C 0.047(2) 0.6378(18) 0.8564(14) 0.0215(16) Uani 0.5 1 d . U P A -1
C50 C 0.1157(12) 0.8021(12) 0.6016(8) 0.0216(15) Uani 0.5 1 d G U P A -1
C52 C 0.2359(12) 0.7615(14) 0.5609(9) 0.0216(16) Uani 0.5 1 d DG U P A -1
H52 H 0.274484 0.790688 0.497812 0.026 Uiso 0.5 1 calc R U P A -1
C53 C 0.2984(12) 0.6774(14) 0.6145(12) 0.0208(16) Uani 0.5 1 d G U P A -1
C27 C 0.2407(17) 0.6339(12) 0.7088(12) 0.0205(17) Uani 0.5 1 d G U P A -1
H27 H 0.282586 0.577594 0.744656 0.025 Uiso 0.5 1 calc R U P A -1
C7 C 0.1205(17) 0.6744(14) 0.7495(8) 0.0215(16) Uani 0.5 1 d G U P A -1
C29 C 0.0580(12) 0.7585(14) 0.6959(8) 0.0225(16) Uani 0.5 1 d DG U P A -1
H29 H -0.022438 0.785627 0.723103 0.027 Uiso 0.5 1 calc R U P A -1
C15 C 0.0732(11) 0.9212(11) 0.5491(9) 0.0237(15) Uani 0.5 1 d G U P A -1
C31 C -0.0362(11) 0.9736(11) 0.5948(9) 0.0267(16) Uani 0.5 1 d DG U P A -1
H31 H -0.067833 0.947799 0.658554 0.032 Uiso 0.5 1 calc R U P A -1
C2 C -0.0984(10) 1.0644(11) 0.5453(9) 0.0269(17) Uani 0.5 1 d DG U P A -1
H2 H -0.171622 1.099418 0.575894 0.032 Uiso 0.5 1 calc R U P A -1
C33 C -0.0512(11) 1.1029(10) 0.4501(9) 0.0247(15) Uani 0.5 1 d G U P A -1
C17 C 0.0582(11) 1.0506(11) 0.4044(9) 0.0277(17) Uani 0.5 1 d DG U P A -1
C35 C 0.1204(10) 0.9597(11) 0.4539(9) 0.0271(17) Uani 0.5 1 d DG U P A -1
C9 C -0.5962(7) 0.1177(7) 0.6899(5) 0.0445(19) Uani 1 1 d . . . . .
H9 H -0.596108 0.142645 0.629199 0.053 Uiso 1 1 calc R U . . .
C37 C -0.7733(8) -0.0164(9) 0.7215(8) 0.092(4) Uani 1 1 d . . . . .
H37A H -0.766821 0.027604 0.659172 0.138 Uiso 1 1 calc R U . . .
H37B H -0.858003 -0.008705 0.760745 0.138 Uiso 1 1 calc R U . . .
H37C H -0.757263 -0.103074 0.726119 0.138 Uiso 1 1 calc R U . . .
C19 C -0.6847(11) -0.0028(9) 0.8438(6) 0.096(4) Uani 1 1 d . . . . .
H19A H -0.603010 -0.034580 0.847855 0.145 Uiso 1 1 calc R U . . .
H19B H -0.750604 -0.066951 0.878293 0.145 Uiso 1 1 calc R U . . .
H19C H -0.702549 0.067742 0.868416 0.145 Uiso 1 1 calc R U . . .
Gd1A Gd 0.0548(5) 0.2830(10) 0.9601(4) 0.0208(7) Uani 0.078(2) 1 d . U P A 2
O3 O 0.1104(4) 0.3054(5) 0.8144(3) 0.0456(14) Uani 1 1 d . . . . .
O13 O 0.1070(6) 0.1439(6) 1.0095(5) 0.0753(18) Uani 1 1 d D U . . .
C39 C 0.288(3) -0.010(3) 1.161(2) 0.113(7) Uani 0.402(14) 1 d D U P A 1
H39A H 0.371156 0.020202 1.118408 0.170 Uiso 0.402(14) 1 calc R U P A 1
H39B H 0.291068 -0.097662 1.190066 0.170 Uiso 0.402(14) 1 calc R U P A 1
H39C H 0.263706 0.034786 1.206178 0.170 Uiso 0.402(14) 1 calc R U P A 1
N7 N 0.192(2) 0.008(2) 1.1104(19) 0.097(4) Uani 0.402(14) 1 d D U P A 1
C5 C 0.175(3) 0.112(2) 1.0664(19) 0.093(4) Uani 0.402(14) 1 d D U P A 1
H5 H 0.215558 0.177220 1.073999 0.112 Uiso 0.402(14) 1 calc R U P A 1
C41 C 0.124(3) -0.099(3) 1.136(3) 0.110(7) Uani 0.402(14) 1 d D U P A 1
H41A H 0.179351 -0.162673 1.117723 0.165 Uiso 0.402(14) 1 calc R U P A 1
H41B H 0.058121 -0.087033 1.106497 0.165 Uiso 0.402(14) 1 calc R U P A 1
H41C H 0.084992 -0.123306 1.201076 0.165 Uiso 0.402(14) 1 calc R U P A 1
C21 C 0.3372(18) -0.0546(18) 1.0736(15) 0.114(6) Uani 0.598(14) 1 d D U P A 2
H21A H 0.370351 -0.090315 1.023169 0.171 Uiso 0.598(14) 1 calc R U P A 2
H21B H 0.328478 -0.118045 1.130167 0.171 Uiso 0.598(14) 1 calc R U P A 2
H21C H 0.395145 0.011172 1.067408 0.171 Uiso 0.598(14) 1 calc R U P A 2
N2 N 0.2103(15) -0.0033(14) 1.0735(12) 0.087(3) Uani 0.598(14) 1 d D U P A 2
C43 C 0.2143(16) 0.1070(16) 1.0276(13) 0.088(4) Uani 0.598(14) 1 d D U P A 2
H43 H 0.287040 0.159449 1.007566 0.105 Uiso 0.598(14) 1 calc R U P A 2
C11 C 0.104(2) -0.0766(19) 1.0940(16) 0.107(6) Uani 0.598(14) 1 d D U P A 2
H11A H 0.129856 -0.158734 1.089262 0.160 Uiso 0.598(14) 1 calc R U P A 2
H11B H 0.057518 -0.041010 1.051783 0.160 Uiso 0.598(14) 1 calc R U P A 2
H11C H 0.050910 -0.081957 1.155357 0.160 Uiso 0.598(14) 1 calc R U P A 2
S2 S 0.2313(6) 0.9801(5) 0.2877(3) 0.103(3) Uani 0.5 1 d . . P A -1
O7 O -0.461(3) 1.343(2) 0.526(2) 0.022(4) Uani 0.5 1 d . U P A -1
O15 O -0.485(4) 1.439(4) 0.394(3) 0.021(6) Uani 0.5 1 d . U P A -1
O2 O -0.0904(15) 1.4475(11) 0.0960(9) 0.017(3) Uani 0.5 1 d D U P A -1
N5 N 0.2212(12) 0.9119(13) 0.3933(8) 0.064(4) Uani 0.5 1 d . . P A -1
N3 N 0.1113(15) 1.0617(13) 0.3043(8) 0.080(6) Uani 0.5 1 d . . P A -1
C45 C -0.420(3) 1.371(3) 0.4445(17) 0.0219(17) Uani 0.5 1 d . U P A -1
C23 C -0.052(2) 1.3836(16) 0.1542(12) 0.025(5) Uani 0.5 1 d D U P A -1
C47 C -0.1296(12) 1.1794(12) 0.3937(8) 0.0227(15) Uani 0.5 1 d G U P A -1
C3 C -0.2441(12) 1.2270(14) 0.4371(9) 0.0226(17) Uani 0.5 1 d DG U P A -1
H3 H -0.286227 1.190749 0.498954 0.027 Uiso 0.5 1 calc R U P A -1
C49 C -0.2956(13) 1.3287(14) 0.3879(12) 0.0219(17) Uani 0.5 1 d G U P A -1
C25 C -0.2325(17) 1.3829(12) 0.2954(12) 0.0219(18) Uani 0.5 1 d G U P A -1
H25 H -0.266996 1.450968 0.262535 0.026 Uiso 0.5 1 calc R U P A -1
C51 C -0.1180(17) 1.3353(14) 0.2520(9) 0.0232(18) Uani 0.5 1 d G U P A -1
C13 C -0.0665(13) 1.2336(14) 0.3011(8) 0.0238(17) Uani 0.5 1 d DG U P A -1
H13 H 0.010084 1.201741 0.272101 0.029 Uiso 0.5 1 calc R U P A -1
O14A O 0.836(3) 0.271(4) 0.048(2) 0.025(4) Uani 0.46(13) 1 d D U P B 1


_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 O8 2.269(4) 1_556 ?
Gd1 O12 2.432(4) 1_456 ?
Gd1 O9 1.948(17) . ?
Gd1 O5 2.389(4) . ?
Gd1 O3 2.304(5) . ?
Gd1 O13 2.261(6) . ?
Gd1 O14A 2.48(3) 1_456 ?
Gd2 O1 2.307(4) 1_455 ?
Gd2 O4 2.438(4) . ?
Gd2 O6 2.398(4) . ?
Gd2 O10 2.309(4) 1_456 ?
Gd2 O11 2.182(4) . ?
Gd2 C4 2.778(6) . ?
Gd2 C9 2.995(8) . ?
S1 N1 1.565(5) . ?
S1 N4 1.551(5) . ?
O1 C1 1.251(7) . ?
O4 C4 1.273(7) . ?
O6 C4 1.234(7) . ?
O8 C42 1.250(7) . ?
O8 Gd1A 2.462(7) 1_554 ?
O10 C42 1.264(7) . ?
O12 C44 1.242(7) . ?
O12 Gd1A 2.595(7) 1_654 ?
O14B C44 1.238(12) . ?
O14B Gd1A 2.17(3) 1_654 ?
O16 C46 1.35(4) . ?
O17 C46 1.18(5) . ?
O9 C48 1.38(2) . ?
O5 Gd1A 2.535(7) . ?
O11 C9 1.229(8) . ?
N1 C26 1.341(6) . ?
N4 C28 1.348(6) . ?
N6 C9 1.286(9) . ?
N6 C37 1.418(10) . ?
N6 C19 1.451(11) . ?
C1 C6 1.493(8) . ?
C1 O3 1.269(7) . ?
C4 C10 1.499(8) . ?
C6 C8 1.407(8) . ?
C6 C16 1.402(8) . ?
C8 H8 0.9300 . ?
C8 C10 1.378(8) . ?
C10 C12 1.408(8) . ?
C12 H12 0.9300 . ?
C12 C14 1.382(8) . ?
C14 C16 1.379(8) . ?
C14 C18 1.507(8) . ?
C16 H16 0.9300 . ?
C18 C20 1.355(8) . ?
C18 C28 1.390(8) . ?
C20 H20 0.9300 . ?
C20 C22 1.429(8) . ?
C22 H22 0.9300 . ?
C22 C24 1.349(8) . ?
C24 C26 1.415(8) . ?
C24 C30 1.489(8) . ?
C26 C28 1.425(6) . ?
C30 C32 1.384(8) . ?
C30 C40 1.404(8) . ?
C32 H32 0.9300 . ?
C32 C34 1.415(8) . ?
C34 C36 1.390(8) . ?
C34 C42 1.498(8) . ?
C36 H36 0.9300 . ?
C36 C38 1.389(8) . ?
C38 C40 1.414(8) . ?
C38 C44 1.503(8) . ?
C40 H40 0.9300 . ?
C44 Gd1A 2.796(8) 1_654 ?
C44 O14A 1.248(14) . ?
C46 C53 1.50(3) . ?
C48 C7 1.59(2) . ?
C50 C52 1.3900 . ?
C50 C29 1.3900 . ?
C50 C15 1.50(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C7 1.3900 . ?
C7 C29 1.3900 . ?
C29 H29 0.9300 . ?
C15 C31 1.3900 . ?
C15 C35 1.3900 . ?
C31 H31 0.9300 . ?
C31 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C33 1.3900 . ?
C33 C17 1.3900 . ?
C33 C47 1.50(2) . ?
C17 C35 1.3900 . ?
C17 N3 1.492(18) . ?
C35 N5 1.416(16) . ?
C9 H9 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Gd1A O3 2.158(7) . ?
Gd1A O13 1.691(10) . ?
O13 C5 1.315(18) . ?
O13 C43 1.317(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 N7 1.48(2) . ?
N7 C5 1.209(17) . ?
N7 C41 1.337(18) . ?
C5 H5 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 N2 1.476(18) . ?
N2 C43 1.237(15) . ?
N2 C11 1.355(16) . ?
C43 H43 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
S2 N5 1.615(12) . ?
S2 N3 1.556(13) . ?
O7 C45 1.18(4) . ?
O15 C45 1.30(5) . ?
O2 C23 1.179(10) . ?
C45 C49 1.52(3) . ?
C23 C51 1.45(2) . ?
C47 C3 1.3900 . ?
C47 C13 1.3900 . ?
C3 H3 0.9300 . ?
C3 C49 1.3900 . ?
C49 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C51 1.3900 . ?
C51 C13 1.3900 . ?
C13 H13 0.9300 . ?

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
O8 Gd1 O12 150.56(16) 1_556 1_456 ?
O8 Gd1 O5 86.34(16) 1_556 . ?
O8 Gd1 O3 84.62(16) 1_556 . ?
O8 Gd1 O14A 156.6(3) 1_556 1_456 ?
O12 Gd1 O14A 52.8(3) 1_456 1_456 ?
O9 Gd1 O8 79.0(6) . 1_556 ?
O9 Gd1 O12 77.5(6) . 1_456 ?
O9 Gd1 O5 107.4(5) . . ?
O9 Gd1 O3 88.4(5) . . ?
O9 Gd1 O13 157.6(6) . . ?
O9 Gd1 O14A 118.1(11) . 1_456 ?
O5 Gd1 O12 117.52(16) . 1_456 ?
O5 Gd1 O14A 73.6(9) . 1_456 ?
O3 Gd1 O12 77.29(16) . 1_456 ?
O3 Gd1 O5 159.96(18) . . ?
O3 Gd1 O14A 110.3(12) . 1_456 ?
O13 Gd1 O8 78.9(2) . 1_556 ?
O13 Gd1 O12 122.2(2) . 1_456 ?
O13 Gd1 O5 74.4(2) . . ?
O13 Gd1 O3 86.3(2) . . ?
O13 Gd1 O14A 84.0(9) . 1_456 ?
O1 Gd2 O4 145.46(15) 1_455 . ?
O1 Gd2 O6 158.58(15) 1_455 . ?
O1 Gd2 O10 83.58(14) 1_455 1_456 ?
O1 Gd2 C4 168.95(17) 1_455 . ?
O1 Gd2 C9 59.64(18) 1_455 . ?
O4 Gd2 C4 27.27(15) . . ?
O4 Gd2 C9 102.08(18) . . ?
O6 Gd2 O4 53.53(14) . . ?
O6 Gd2 C4 26.29(15) . . ?
O6 Gd2 C9 115.06(18) . . ?
O10 Gd2 O4 74.43(14) 1_456 . ?
O10 Gd2 O6 116.87(15) 1_456 . ?
O10 Gd2 C4 96.78(16) 1_456 . ?
O10 Gd2 C9 107.95(19) 1_456 . ?
O11 Gd2 O1 75.63(17) . 1_455 ?
O11 Gd2 O4 81.69(17) . . ?
O11 Gd2 O6 105.49(18) . . ?
O11 Gd2 O10 98.73(18) . 1_456 ?
O11 Gd2 C4 93.43(18) . . ?
O11 Gd2 C9 20.77(18) . . ?
C4 Gd2 C9 110.09(19) . . ?
N4 S1 N1 105.4(3) . . ?
C1 O1 Gd2 173.4(4) . 1_655 ?
C4 O4 Gd2 91.4(4) . . ?
C4 O6 Gd2 94.3(4) . . ?
Gd1 O8 Gd1A 15.7(2) 1_554 1_554 ?
C42 O8 Gd1 171.8(4) . 1_554 ?
C42 O8 Gd1A 162.5(5) . 1_554 ?
C42 O10 Gd2 151.9(4) . 1_654 ?
Gd1 O12 Gd1A 15.0(2) 1_654 1_654 ?
C44 O12 Gd1 93.4(4) . 1_654 ?
C44 O12 Gd1A 85.9(4) . 1_654 ?
C44 O14B Gd1A 106.8(19) . 1_654 ?
C48 O9 Gd1 150.0(17) . . ?
C9 O11 Gd2 120.2(5) . . ?
C26 N1 S1 104.5(4) . . ?
C28 N4 S1 103.9(4) . . ?
C9 N6 C37 120.8(8) . . ?
C9 N6 C19 119.4(7) . . ?
C37 N6 C19 119.8(8) . . ?
O1 C1 C6 116.8(5) . . ?
O1 C1 O3 124.5(6) . . ?
O3 C1 C6 118.7(5) . . ?
O4 C4 Gd2 61.3(3) . . ?
O4 C4 C10 121.5(6) . . ?
O6 C4 Gd2 59.4(3) . . ?
O6 C4 O4 120.6(6) . . ?
O6 C4 C10 117.8(6) . . ?
C10 C4 Gd2 175.8(4) . . ?
C8 C6 C1 118.9(5) . . ?
C16 C6 C1 120.9(5) . . ?
C16 C6 C8 120.2(6) . . ?
C6 C8 H8 120.9 . . ?
C10 C8 C6 118.1(6) . . ?
C10 C8 H8 120.9 . . ?
C8 C10 C4 120.4(5) . . ?
C8 C10 C12 120.9(5) . . ?
C12 C10 C4 118.7(5) . . ?
C10 C12 H12 119.5 . . ?
C14 C12 C10 121.0(6) . . ?
C14 C12 H12 119.5 . . ?
C12 C14 C18 120.6(5) . . ?
C16 C14 C12 118.3(6) . . ?
C16 C14 C18 121.0(5) . . ?
C6 C16 H16 119.3 . . ?
C14 C16 C6 121.3(5) . . ?
C14 C16 H16 119.3 . . ?
C20 C18 C14 123.9(5) . . ?
C20 C18 C28 112.3(5) . . ?
C28 C18 C14 123.8(5) . . ?
C18 C20 H20 117.4 . . ?
C18 C20 C22 125.2(6) . . ?
C22 C20 H20 117.4 . . ?
C20 C22 H22 118.1 . . ?
C24 C22 C20 123.8(6) . . ?
C24 C22 H22 118.1 . . ?
C22 C24 C26 112.0(5) . . ?
C22 C24 C30 122.7(5) . . ?
C26 C24 C30 125.3(5) . . ?
N1 C26 C24 123.8(5) . . ?
N1 C26 C28 112.5(5) . . ?
C24 C26 C28 123.7(5) . . ?
N4 C28 C18 123.6(5) . . ?
N4 C28 C26 113.6(5) . . ?
C18 C28 C26 122.7(5) . . ?
C32 C30 C24 120.8(5) . . ?
C32 C30 C40 117.0(5) . . ?
C40 C30 C24 122.2(5) . . ?
C30 C32 H32 118.8 . . ?
C30 C32 C34 122.4(6) . . ?
C34 C32 H32 118.8 . . ?
C32 C34 C42 119.9(5) . . ?
C36 C34 C32 120.1(6) . . ?
C36 C34 C42 120.0(5) . . ?
C34 C36 H36 120.8 . . ?
C38 C36 C34 118.5(6) . . ?
C38 C36 H36 120.8 . . ?
C36 C38 C40 121.0(5) . . ?
C36 C38 C44 118.6(5) . . ?
C40 C38 C44 120.4(5) . . ?
C30 C40 C38 121.0(6) . . ?
C30 C40 H40 119.5 . . ?
C38 C40 H40 119.5 . . ?
O8 C42 O10 125.3(6) . . ?
O8 C42 C34 115.8(5) . . ?
O10 C42 C34 118.9(5) . . ?
O12 C44 Gd1 60.2(3) . 1_654 ?
O12 C44 C38 122.0(6) . . ?
O12 C44 Gd1A 67.8(4) . 1_654 ?
O12 C44 O14A 122.6(16) . . ?
O14B C44 O12 115.9(17) . . ?
O14B C44 C38 121.8(17) . . ?
C38 C44 Gd1 171.6(4) . 1_654 ?
C38 C44 Gd1A 169.7(5) . 1_654 ?
O14A C44 Gd1 62.4(16) . 1_654 ?
O14A C44 C38 114.4(18) . . ?
O14A C44 Gd1A 56.8(19) . 1_654 ?
O16 C46 C53 119(2) . . ?
O17 C46 O16 127(4) . . ?
O17 C46 C53 114(3) . . ?
O9 C48 C7 104.6(17) . . ?
C52 C50 C29 120.0 . . ?
C52 C50 C15 117.3(6) . . ?
C29 C50 C15 119.5(6) . . ?
C50 C52 H52 120.0 . . ?
C50 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C46 118.2(14) . . ?
C27 C53 C46 121.7(14) . . ?
C27 C53 C52 120.0 . . ?
C53 C27 H27 120.0 . . ?
C53 C27 C7 120.0 . . ?
C7 C27 H27 120.0 . . ?
C27 C7 C48 125.4(12) . . ?
C29 C7 C48 114.5(12) . . ?
C29 C7 C27 120.0 . . ?
C50 C29 H29 120.0 . . ?
C7 C29 C50 120.0 . . ?
C7 C29 H29 120.0 . . ?
C31 C15 C50 117.7(5) . . ?
C31 C15 C35 120.0 . . ?
C35 C15 C50 120.2(5) . . ?
C15 C31 H31 120.0 . . ?
C15 C31 C2 120.0 . . ?
C2 C31 H31 120.0 . . ?
C31 C2 H2 120.0 . . ?
C33 C2 C31 120.0 . . ?
C33 C2 H2 120.0 . . ?
C2 C33 C47 121.4(5) . . ?
C17 C33 C2 120.0 . . ?
C17 C33 C47 117.4(5) . . ?
C33 C17 C35 120.0 . . ?
C33 C17 N3 128.4(8) . . ?
C35 C17 N3 110.7(7) . . ?
C15 C35 N5 129.7(8) . . ?
C17 C35 C15 120.0 . . ?
C17 C35 N5 110.0(8) . . ?
Gd2 C9 H9 90.6 . . ?
O11 C9 Gd2 39.0(3) . . ?
O11 C9 N6 122.8(8) . . ?
O11 C9 H9 118.6 . . ?
N6 C9 Gd2 140.1(6) . . ?
N6 C9 H9 118.6 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 Gd1A O12 128.0(4) 1_556 1_456 ?
O8 Gd1A O5 79.3(2) 1_556 . ?
O8 Gd1A C44 148.6(5) 1_556 1_456 ?
O12 Gd1A C44 26.31(16) 1_456 1_456 ?
O14B Gd1A O5 80.3(12) 1_456 . ?
O5 Gd1A O12 106.9(3) . 1_456 ?
O5 Gd1A C44 92.9(2) . 1_456 ?
O3 Gd1A O8 83.3(2) . 1_556 ?
O3 Gd1A O12 76.4(2) . 1_456 ?
O3 Gd1A O14B 114.9(11) . 1_456 ?
O3 Gd1A O5 159.9(5) . . ?
O3 Gd1A C44 96.9(3) . 1_456 ?
O13 Gd1A O8 85.6(3) . 1_556 ?
O13 Gd1A O12 146.1(5) . 1_456 ?
O13 Gd1A O14B 99.7(6) . 1_456 ?
O13 Gd1A O5 80.8(3) . . ?
O13 Gd1A C44 123.4(4) . 1_456 ?
O13 Gd1A O3 107.8(5) . . ?
C1 O3 Gd1 152.0(4) . . ?
C1 O3 Gd1A 161.2(4) . . ?
C5 O13 Gd1 122.0(13) . . ?
C43 O13 Gd1A 134.4(9) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C39 H39A 109.5 . . ?
N7 C39 H39B 109.5 . . ?
N7 C39 H39C 109.5 . . ?
C5 N7 C39 121(2) . . ?
C5 N7 C41 130(2) . . ?
C41 N7 C39 108.3(19) . . ?
O13 C5 H5 115.5 . . ?
N7 C5 O13 129(2) . . ?
N7 C5 H5 115.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
C43 N2 C21 114.5(15) . . ?
C43 N2 C11 119.3(17) . . ?
C11 N2 C21 122.8(16) . . ?
O13 C43 H43 122.8 . . ?
N2 C43 O13 114.4(16) . . ?
N2 C43 H43 122.8 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 S2 N5 98.7(7) . . ?
C35 N5 S2 111.1(9) . . ?
C17 N3 S2 108.9(10) . . ?
O7 C45 O15 121(3) . . ?
O7 C45 C49 126(3) . . ?
O15 C45 C49 113(3) . . ?
O2 C23 C51 129.5(19) . . ?
C3 C47 C33 119.4(6) . . ?
C3 C47 C13 120.0 . . ?
C13 C47 C33 117.2(6) . . ?
C47 C3 H3 120.0 . . ?
C49 C3 C47 120.0 . . ?
C49 C3 H3 120.0 . . ?
C3 C49 C45 114.0(14) . . ?
C3 C49 C25 120.0 . . ?
C25 C49 C45 126.0(14) . . ?
C49 C25 H25 120.0 . . ?
C51 C25 C49 120.0 . . ?
C51 C25 H25 120.0 . . ?
C25 C51 C23 122.2(12) . . ?
C25 C51 C13 120.0 . . ?
C13 C51 C23 117.7(12) . . ?
C47 C13 H13 120.0 . . ?
C51 C13 C47 120.0 . . ?
C51 C13 H13 120.0 . . ?
C44 O14A Gd1 91.1(16) . 1_654 ?

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 O12 C44 C38 170.6(5) 1_654 . . . ?
Gd1 O12 C44 O14A 3(3) 1_654 . . . ?
Gd1 O9 C48 C7 -120(3) . . . . ?
Gd1 O13 C5 N7 169(3) . . . . ?
Gd2 O4 C4 O6 3.3(6) . . . . ?
Gd2 O4 C4 C10 -176.5(5) . . . . ?
Gd2 O6 C4 O4 -3.3(6) . . . . ?
Gd2 O6 C4 C10 176.4(5) . . . . ?
Gd2 O10 C42 O8 -45.7(12) 1_654 . . . ?
Gd2 O10 C42 C34 133.4(7) 1_654 . . . ?
Gd2 O11 C9 N6 -130.8(6) . . . . ?
S1 N1 C26 C24 -177.3(5) . . . . ?
S1 N1 C26 C28 0.1(6) . . . . ?
S1 N4 C28 C18 178.6(5) . . . . ?
S1 N4 C28 C26 -0.5(6) . . . . ?
O1 C1 C6 C8 -167.6(6) . . . . ?
O1 C1 C6 C16 10.3(9) . . . . ?
O1 C1 O3 Gd1 40.2(14) . . . . ?
O1 C1 O3 Gd1A 3(2) . . . . ?
O4 C4 C10 C8 -27.2(9) . . . . ?
O4 C4 C10 C12 152.8(6) . . . . ?
O6 C4 C10 C8 153.1(6) . . . . ?
O6 C4 C10 C12 -26.9(9) . . . . ?
O8 Gd1A O13 C43 7.4(15) 1_556 . . . ?
O12 C44 O14A Gd1 -3(3) . . . 1_654 ?
O12 Gd1A O13 C43 -179.2(14) 1_456 . . . ?
O14B Gd1A O13 C43 -150.8(19) 1_456 . . . ?
O16 C46 C53 C52 5(3) . . . . ?
O16 C46 C53 C27 180(2) . . . . ?
O17 C46 C53 C52 -175(3) . . . . ?
O17 C46 C53 C27 0(4) . . . . ?
O9 C48 C7 C27 -27(2) . . . . ?
O9 C48 C7 C29 155.8(12) . . . . ?
O5 Gd1A O13 C43 -72.5(14) . . . . ?
N1 S1 N4 C28 0.5(5) . . . . ?
N1 C26 C28 N4 0.2(8) . . . . ?
N1 C26 C28 C18 -178.8(6) . . . . ?
N4 S1 N1 C26 -0.4(5) . . . . ?
C1 C6 C8 C10 176.4(6) . . . . ?
C1 C6 C16 C14 -179.2(6) . . . . ?
C4 C10 C12 C14 -178.5(5) . . . . ?
C6 C1 O3 Gd1 -141.2(7) . . . . ?
C6 C1 O3 Gd1A -178.3(14) . . . . ?
C6 C8 C10 C4 -178.5(5) . . . . ?
C6 C8 C10 C12 1.4(9) . . . . ?
C8 C6 C16 C14 -1.4(9) . . . . ?
C8 C10 C12 C14 1.5(9) . . . . ?
C10 C12 C14 C16 -4.3(9) . . . . ?
C10 C12 C14 C18 178.9(5) . . . . ?
C12 C14 C16 C6 4.3(9) . . . . ?
C12 C14 C18 C20 34.6(9) . . . . ?
C12 C14 C18 C28 -144.6(6) . . . . ?
C14 C18 C20 C22 176.6(6) . . . . ?
C14 C18 C28 N4 4.5(9) . . . . ?
C14 C18 C28 C26 -176.5(5) . . . . ?
C16 C6 C8 C10 -1.5(9) . . . . ?
C16 C14 C18 C20 -142.1(6) . . . . ?
C16 C14 C18 C28 38.7(9) . . . . ?
C18 C14 C16 C6 -178.9(5) . . . . ?
C18 C20 C22 C24 1.0(10) . . . . ?
C20 C18 C28 N4 -174.7(6) . . . . ?
C20 C18 C28 C26 4.3(8) . . . . ?
C20 C22 C24 C26 2.3(8) . . . . ?
C20 C22 C24 C30 -176.8(6) . . . . ?
C22 C24 C26 N1 175.2(6) . . . . ?
C22 C24 C26 C28 -2.1(8) . . . . ?
C22 C24 C30 C32 -33.3(9) . . . . ?
C22 C24 C30 C40 145.5(6) . . . . ?
C24 C26 C28 N4 177.7(5) . . . . ?
C24 C26 C28 C18 -1.3(9) . . . . ?
C24 C30 C32 C34 177.4(5) . . . . ?
C24 C30 C40 C38 -176.4(5) . . . . ?
C26 C24 C30 C32 147.7(6) . . . . ?
C26 C24 C30 C40 -33.5(9) . . . . ?
C28 C18 C20 C22 -4.2(9) . . . . ?
C30 C24 C26 N1 -5.8(10) . . . . ?
C30 C24 C26 C28 177.0(6) . . . . ?
C30 C32 C34 C36 -0.5(9) . . . . ?
C30 C32 C34 C42 177.6(6) . . . . ?
C32 C30 C40 C38 2.5(9) . . . . ?
C32 C34 C36 C38 1.4(9) . . . . ?
C32 C34 C42 O8 -7.3(9) . . . . ?
C32 C34 C42 O10 173.5(5) . . . . ?
C34 C36 C38 C40 -0.4(9) . . . . ?
C34 C36 C38 C44 -179.4(5) . . . . ?
C36 C34 C42 O8 170.7(6) . . . . ?
C36 C34 C42 O10 -8.5(9) . . . . ?
C36 C38 C40 C30 -1.6(9) . . . . ?
C36 C38 C44 O12 35.8(9) . . . . ?
C36 C38 C44 O14B -138(3) . . . . ?
C36 C38 C44 Gd1A -126(2) . . . 1_654 ?
C36 C38 C44 O14A -155(3) . . . . ?
C38 C44 O14A Gd1 -171.4(5) . . . 1_654 ?
C40 C30 C32 C34 -1.4(9) . . . . ?
C40 C38 C44 O12 -143.2(6) . . . . ?
C40 C38 C44 O14B 43(3) . . . . ?
C40 C38 C44 Gd1A 55(3) . . . 1_654 ?
C40 C38 C44 O14A 26(3) . . . . ?
C42 C34 C36 C38 -176.7(5) . . . . ?
C44 C38 C40 C30 177.4(5) . . . . ?
C44 Gd1A O13 C43 -159.9(14) 1_456 . . . ?
C46 C53 C27 C7 -175.0(18) . . . . ?
C48 C7 C29 C50 177.1(14) . . . . ?
C50 C52 C53 C46 175.2(17) . . . . ?
C50 C52 C53 C27 0.0 . . . . ?
C50 C15 C31 C2 -163.8(10) . . . . ?
C50 C15 C35 C17 163.4(10) . . . . ?
C50 C15 C35 N5 -9.8(12) . . . . ?
C52 C50 C29 C7 0.0 . . . . ?
C52 C50 C15 C31 -169.5(6) . . . . ?
C52 C50 C15 C35 26.8(12) . . . . ?
C52 C53 C27 C7 0.0 . . . . ?
C53 C27 C7 C48 -176.8(16) . . . . ?
C53 C27 C7 C29 0.0 . . . . ?
C27 C7 C29 C50 0.0 . . . . ?
C29 C50 C52 C53 0.0 . . . . ?
C29 C50 C15 C31 -9.8(12) . . . . ?
C29 C50 C15 C35 -173.5(7) . . . . ?
C15 C50 C52 C53 159.6(12) . . . . ?
C15 C50 C29 C7 -159.1(13) . . . . ?
C15 C31 C2 C33 0.0 . . . . ?
C15 C35 N5 S2 174.7(6) . . . . ?
C31 C15 C35 C17 0.0 . . . . ?
C31 C15 C35 N5 -173.2(12) . . . . ?
C31 C2 C33 C17 0.0 . . . . ?
C31 C2 C33 C47 166.9(10) . . . . ?
C2 C33 C17 C35 0.0 . . . . ?
C2 C33 C17 N3 168.5(12) . . . . ?
C2 C33 C47 C3 8.7(13) . . . . ?
C2 C33 C47 C13 168.0(7) . . . . ?
C33 C17 C35 C15 0.0 . . . . ?
C33 C17 C35 N5 174.4(10) . . . . ?
C33 C17 N3 S2 -176.9(7) . . . . ?
C33 C47 C3 C49 158.7(13) . . . . ?
C33 C47 C13 C51 -159.1(12) . . . . ?
C17 C33 C47 C3 175.9(7) . . . . ?
C17 C33 C47 C13 -24.8(11) . . . . ?
C17 C35 N5 S2 0.9(13) . . . . ?
C35 C15 C31 C2 0.0 . . . . ?
C35 C17 N3 S2 -7.5(14) . . . . ?
C37 N6 C9 Gd2 132.1(8) . . . . ?
C37 N6 C9 O11 -179.9(7) . . . . ?
C19 N6 C9 Gd2 -46.8(12) . . . . ?
C19 N6 C9 O11 1.2(12) . . . . ?
Gd1A O8 C42 O10 62.2(18) 1_554 . . . ?
Gd1A O8 C42 C34 -117.0(14) 1_554 . . . ?
Gd1A O12 C44 O14B -3(2) 1_654 . . . ?
Gd1A O12 C44 C38 -176.5(6) 1_654 . . . ?
Gd1A O14B C44 O12 3(3) 1_654 . . . ?
Gd1A O14B C44 C38 177.1(8) 1_654 . . . ?
Gd1A O13 C43 N2 173.2(11) . . . . ?
O3 C1 C6 C8 13.7(9) . . . . ?
O3 C1 C6 C16 -168.4(6) . . . . ?
O3 Gd1A O13 C43 88.9(15) . . . . ?
C39 N7 C5 O13 171(3) . . . . ?
C41 N7 C5 O13 -21(6) . . . . ?
C21 N2 C43 O13 164.8(16) . . . . ?
C11 N2 C43 O13 5(3) . . . . ?
O7 C45 C49 C3 16(4) . . . . ?
O7 C45 C49 C25 -163(3) . . . . ?
O15 C45 C49 C3 -161(3) . . . . ?
O15 C45 C49 C25 19(4) . . . . ?
O2 C23 C51 C25 -15(3) . . . . ?
O2 C23 C51 C13 161.1(17) . . . . ?
N5 S2 N3 C17 7.1(14) . . . . ?
N3 C17 C35 C15 -170.4(10) . . . . ?
N3 C17 C35 N5 4.0(11) . . . . ?
N3 S2 N5 C35 -5.0(14) . . . . ?
C45 C49 C25 C51 179.6(18) . . . . ?
C23 C51 C13 C47 -176.4(15) . . . . ?
C47 C33 C17 C35 -167.4(10) . . . . ?
C47 C33 C17 N3 1.1(12) . . . . ?
C47 C3 C49 C45 -179.6(16) . . . . ?
C47 C3 C49 C25 0.0 . . . . ?
C3 C47 C13 C51 0.0 . . . . ?
C3 C49 C25 C51 0.0 . . . . ?
C49 C25 C51 C23 176.2(16) . . . . ?
C49 C25 C51 C13 0.0 . . . . ?
C25 C51 C13 C47 0.0 . . . . ?
C13 C47 C3 C49 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

