#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:22:00 +0300 (Fri, 05 May 2023) $
#$Revision: 283313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712310
loop_
_publ_author_name
'Zhu, Jing'
'Hua, Lin'
'Zhang, Yumeng'
'Wu, Hongying'
'Zheng, Fuwei'
'Shen, Hongyan'
'Gong, Haiyan'
'Yang, Liu'
'Jiang, Aiyun'
_publ_section_title
;
 A 2D Dy-based metal-organic framework derived from benzothiadiazole:
 structure and photocatalytic properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4058
_journal_page_last               4062
_journal_paper_doi               10.1039/d2dt03606a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C40 H20 Dy N4 O8 S2, C2 H8 N'
_chemical_formula_sum            'C42 H28 Dy N5 O8 S2'
_chemical_formula_weight         957.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.0820(10)
_cell_angle_beta                 101.8790(10)
_cell_angle_gamma                91.5980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.74310(10)
_cell_length_b                   13.8979(2)
_cell_length_c                   18.5548(2)
_cell_measurement_reflns_used    21834
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.5490
_cell_measurement_theta_min      2.1940
_cell_volume                     1879.65(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 145.00   0.50    0.10    --   72.59  57.00-120.00  114
  2  ω    107.00 146.00   0.50    0.10    --   72.59  57.00-180.00   78
  3  ω     57.00  96.00   0.50    0.10    --   72.59  57.00-180.00   78
  4  ω     89.00 115.00   0.50    0.10    --   72.59  38.00-120.00   52
  5  ω    -98.00  -9.00   0.50    0.10    --  -75.09  77.00  60.00  178
  6  ω    -90.00  -5.00   0.50    0.10    --  -75.09  57.00  60.00  170
  7  ω    -16.00  74.00   0.50    0.05    --   -1.25  19.00  90.00  180
  8  ω    -84.00 -59.00   0.50    0.10    --  -75.09  19.00-120.00   50
  9  ω     -6.00  26.00   0.50    0.05    --   -1.25  57.00-180.00   64
 10  ω     27.00  56.00   0.50    0.05    --   -1.25  57.00-180.00   58
 11  ω    -17.00  66.00   0.50    0.05    --   -1.25  19.00-180.00  166
 12  ω     96.00 122.00   0.50    0.10    --   72.59 122.00-116.00   52
 13  ω     79.00 144.00   0.50    0.10    --   72.59 125.00 -90.00  130
 14  ω     62.00 145.00   0.50    0.10    --   72.59 150.00  45.00  166
 15  ω     16.00  70.00   0.50    0.10    --   72.59 -19.00 -60.00  108
 16  ω     99.00 129.00   0.50    0.10    --   72.59-150.00   0.00   60
 17  ω     60.00  86.00   0.50    0.10    --   72.59-122.00 162.00   52
 18  ω      9.00  96.00   0.50    0.10    --   72.59 -77.00-180.00  174
 19  ω     30.00  89.00   0.50    0.10    --   72.59 -57.00-180.00  118
 20  ω   -136.00 -59.00   0.50    0.10    --  -75.09 -57.00 -60.00  154
 21  ω   -128.00-102.00   0.50    0.10    --  -75.09-125.00-150.00   52
 22  ω   -129.00-104.00   0.50    0.10    --  -75.09-150.00   0.00   50
 23  ω   -114.00 -89.00   0.50    0.10    --  -75.09-122.00 162.00   50
 24  ω   -143.00 -88.00   0.50    0.10    --  -75.09 -99.00 120.00  110
 25  ω    -94.00 -51.00   0.50    0.10    --  -75.09 122.00-116.00   86
 26  ω   -118.00 -49.00   0.50    0.10    --  -75.09 150.00  45.00  138
 27  ω   -111.00 -20.00   0.50    0.10    --  -75.09 125.00  60.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0447324000
_diffrn_orient_matrix_UB_12      0.0921290000
_diffrn_orient_matrix_UB_13      0.0472121000
_diffrn_orient_matrix_UB_21      -0.0250119000
_diffrn_orient_matrix_UB_22      0.0381243000
_diffrn_orient_matrix_UB_23      -0.0602638000
_diffrn_orient_matrix_UB_31      -0.1698338000
_diffrn_orient_matrix_UB_32      0.0096327000
_diffrn_orient_matrix_UB_33      0.0036352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24315
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         52.925
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    11.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_refine_diff_density_max         3.307
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²+4.5366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             6637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03606a2.cif
_cod_data_source_block           m1
_cod_depositor_comments          'Adding full bibliography for 7712310.cif.'
_cod_original_cell_volume        1879.64(4)
_cod_database_code               7712310
_shelxl_version_number           2014-1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C4(H4), C23(H23), C38(H38), C26(H26), C35(H35), C36(H36),
 C17(H17), C25(H25), C6(H6), C24(H24), C11(H11), C16(H16), C5(H5), C31(H31),
 C3(H3), C9(H9), C15(H15), C29(H29)
2.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C41(H41a,H41b,H41c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.684
_oxdiff_exptl_absorpt_empirical_full_min 0.512
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.55670(14) -0.08575(8) 0.38284(6) 0.0156(2) Uani 1 1 d . . . . .
S2 S 0.75837(15) 0.86618(8) 0.57837(6) 0.0164(2) Uani 1 1 d . . . . .
O5 O 0.3729(4) 0.4698(2) 0.08259(16) 0.0155(6) Uani 1 1 d . . . . .
O3 O 1.1947(4) 0.2130(2) 0.84562(16) 0.0160(6) Uani 1 1 d . . . . .
O7 O 1.1572(4) 0.4978(2) 0.92286(17) 0.0151(6) Uani 1 1 d . . . . .
O8 O 0.9987(4) 0.6208(2) 0.97002(16) 0.0145(6) Uani 1 1 d . . . . .
O2 O 0.2143(4) 0.2096(2) 0.01824(17) 0.0144(6) Uani 1 1 d . . . . .
O1 O 0.4784(4) 0.2682(2) 0.01431(17) 0.0160(6) Uani 1 1 d . . . . .
O4 O 0.9665(4) 0.2995(2) 0.86567(16) 0.0169(6) Uani 1 1 d . . . . .
O6 O 0.5327(4) 0.6107(2) 0.09181(16) 0.0138(6) Uani 1 1 d . . . . .
N1 N 0.5502(5) -0.0188(3) 0.3233(2) 0.0148(8) Uani 1 1 d . . . . .
N5 N 0.7161(5) 0.2164(3) -0.0755(2) 0.0176(8) Uani 1 1 d . . . . .
H5A H 0.7971 0.2602 -0.0795 0.021 Uiso 1 1 calc R . . . .
H5B H 0.6441 0.2503 -0.0485 0.021 Uiso 1 1 calc R . . . .
N4 N 0.8162(5) 0.7928(3) 0.6321(2) 0.0149(8) Uani 1 1 d . . . . .
N2 N 0.6668(5) -0.0086(3) 0.4612(2) 0.0135(7) Uani 1 1 d . . . . .
N3 N 0.6961(5) 0.7861(3) 0.4954(2) 0.0150(8) Uani 1 1 d . . . . .
C1 C 0.3785(6) 0.2199(3) 0.0422(2) 0.0129(9) Uani 1 1 d . . . . .
C18 C 1.0224(6) 0.1319(3) 0.6870(2) 0.0127(8) Uani 1 1 d . . . . .
H18 H 1.0997 0.0900 0.7064 0.015 Uiso 1 1 calc R . . . .
C37 C 1.0521(6) 0.5177(3) 0.7757(2) 0.0142(9) Uani 1 1 d . . . . .
H37 H 1.1189 0.4651 0.7831 0.017 Uiso 1 1 calc R . . . .
C40 C 1.0577(5) 0.5661(3) 0.9161(2) 0.0112(8) Uani 1 1 d . . . . .
C4 C 0.3586(6) 0.1306(3) 0.1426(2) 0.0137(9) Uani 1 1 d . . . . .
H4 H 0.2445 0.1043 0.1162 0.016 Uiso 1 1 calc R . . . .
C10 C 0.6378(5) 0.0710(3) 0.3637(2) 0.0111(8) Uani 1 1 d . . . . .
C23 C 0.6226(5) 0.6522(3) 0.2532(2) 0.0123(8) Uani 1 1 d . . . . .
H23 H 0.6570 0.7010 0.2318 0.015 Uiso 1 1 calc R . . . .
C38 C 0.9143(5) 0.6648(3) 0.8258(2) 0.0118(8) Uani 1 1 d . . . . .
H38 H 0.8878 0.7114 0.8672 0.014 Uiso 1 1 calc R . . . .
C20 C 1.0477(6) 0.2403(3) 0.8212(2) 0.0141(9) Uani 1 1 d . . . . .
C14 C 0.8507(5) 0.1784(3) 0.5787(2) 0.0129(9) Uani 1 1 d . . . . .
C39 C 1.0081(5) 0.5845(3) 0.8383(2) 0.0114(8) Uani 1 1 d . . . . .
C26 C 0.5183(6) 0.5077(3) 0.3176(2) 0.0162(9) Uani 1 1 d . . . . .
H26 H 0.4815 0.4591 0.3388 0.019 Uiso 1 1 calc R . . . .
C35 C 0.9976(6) 0.5287(3) 0.7031(2) 0.0143(9) Uani 1 1 d . . . . .
H35 H 1.0282 0.4832 0.6623 0.017 Uiso 1 1 calc R . . . .
C36 C 0.8596(6) 0.6765(3) 0.7529(2) 0.0128(8) Uani 1 1 d . . . . .
H36 H 0.7975 0.7309 0.7460 0.015 Uiso 1 1 calc R . . . .
C17 C 0.8502(6) 0.2745(3) 0.7078(2) 0.0141(9) Uani 1 1 d . . . . .
H17 H 0.8090 0.3266 0.7409 0.017 Uiso 1 1 calc R . . . .
C25 C 0.6744(5) 0.6659(3) 0.3314(2) 0.0125(8) Uani 1 1 d . . . . .
H25 H 0.7433 0.7237 0.3618 0.015 Uiso 1 1 calc R . . . .
C22 C 0.5198(5) 0.5663(3) 0.2062(2) 0.0119(8) Uani 1 1 d . . . . .
C12 C 0.7039(5) 0.0762(3) 0.4428(2) 0.0114(8) Uani 1 1 d . . . . .
C19 C 0.9683(6) 0.2130(3) 0.7373(2) 0.0137(9) Uani 1 1 d . . . . .
C6 C 0.4277(6) 0.1142(3) 0.2128(2) 0.0130(8) Uani 1 1 d . . . . .
H6 H 0.3602 0.0762 0.2332 0.016 Uiso 1 1 calc R . . . .
C33 C 0.8251(6) 0.6098(3) 0.6099(2) 0.0135(9) Uani 1 1 d . . . . .
C34 C 0.8969(6) 0.6071(3) 0.6893(2) 0.0133(9) Uani 1 1 d . . . . .
C24 C 0.4679(6) 0.4942(3) 0.2393(2) 0.0152(9) Uani 1 1 d . . . . .
H24 H 0.3988 0.4366 0.2085 0.018 Uiso 1 1 calc R . . . .
C32 C 0.7895(5) 0.6985(3) 0.5860(2) 0.0132(9) Uani 1 1 d . . . . .
C21 C 0.4709(5) 0.5475(3) 0.1206(2) 0.0123(8) Uani 1 1 d . . . . .
C11 C 0.8208(6) 0.2437(3) 0.4647(2) 0.0156(9) Uani 1 1 d . . . . .
H11 H 0.8809 0.3032 0.4970 0.019 Uiso 1 1 calc R . . . .
C16 C 0.9617(6) 0.1135(3) 0.6088(2) 0.0140(9) Uani 1 1 d . . . . .
H16 H 0.9945 0.0578 0.5760 0.017 Uiso 1 1 calc R . . . .
C27 C 0.6240(5) 0.5935(3) 0.3657(2) 0.0116(8) Uani 1 1 d . . . . .
C8 C 0.6660(6) 0.1537(3) 0.3343(2) 0.0143(9) Uani 1 1 d . . . . .
C2 C 0.4604(6) 0.1869(3) 0.1111(2) 0.0139(9) Uani 1 1 d . . . . .
C5 C 0.7031(6) 0.2043(4) 0.2191(3) 0.0190(10) Uani 1 1 d . . . . .
H5 H 0.8201 0.2267 0.2436 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5991(6) 0.1544(3) 0.2537(2) 0.0143(9) Uani 1 1 d . . . . .
C30 C 0.7210(5) 0.6950(3) 0.5070(2) 0.0118(8) Uani 1 1 d . . . . .
C31 C 0.7837(6) 0.5223(3) 0.5511(3) 0.0178(9) Uani 1 1 d . . . . .
H31 H 0.8000 0.4621 0.5636 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6345(6) 0.2206(3) 0.1492(3) 0.0183(9) Uani 1 1 d . . . . .
H3 H 0.7052 0.2545 0.1272 0.022 Uiso 1 1 calc R . . . .
C13 C 0.7948(5) 0.1662(3) 0.4954(2) 0.0129(9) Uani 1 1 d . . . . .
C28 C 0.6868(6) 0.6020(3) 0.4482(2) 0.0137(9) Uani 1 1 d . . . . .
C9 C 0.7598(6) 0.2370(3) 0.3858(3) 0.0157(9) Uani 1 1 d . . . . .
H9 H 0.7848 0.2917 0.3684 0.019 Uiso 1 1 calc R . . . .
C15 C 0.7941(6) 0.2581(3) 0.6292(2) 0.0143(9) Uani 1 1 d . . . . .
H15 H 0.7180 0.3005 0.6100 0.017 Uiso 1 1 calc R . . . .
C42 C 0.6122(7) 0.1633(4) -0.1532(3) 0.0249(11) Uani 1 1 d . . . . .
H42A H 0.6889 0.1257 -0.1824 0.037 Uiso 1 1 calc GR . . . .
H42B H 0.5606 0.2113 -0.1784 0.037 Uiso 1 1 calc GR . . . .
H42C H 0.5200 0.1188 -0.1491 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.7186(6) 0.5187(3) 0.4739(3) 0.0174(9) Uani 1 1 d . . . . .
H29 H 0.6958 0.4564 0.4382 0.021 Uiso 1 1 calc R . . . .
C41 C 0.8056(7) 0.1474(4) -0.0342(3) 0.0260(11) Uani 1 1 d . . . . .
H41A H 0.8857 0.1117 -0.0625 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.7186 0.1007 -0.0288 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.8705 0.1850 0.0156 0.039 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.23587(2) 0.35954(2) -0.03408(2) 0.01004(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 -5.9987 12.4498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N2 101.19(19) . . ?
N4 S2 N3 100.89(19) . . ?
C21 O5 Dy1 150.5(3) . . ?
C20 O3 Dy1 89.4(2) . 1_656 ?
C40 O7 Dy1 152.2(3) . 1_656 ?
C40 O8 Dy1 145.4(3) . 2_666 ?
C1 O2 Dy1 89.3(2) . . ?
C1 O1 Dy1 92.6(2) . . ?
C20 O4 Dy1 93.4(2) . 1_656 ?
C21 O6 Dy1 142.0(3) . 2_665 ?
C10 N1 S1 106.6(3) . . ?
C41 N5 C42 112.6(4) . . ?
C32 N4 S2 107.0(3) . . ?
C12 N2 S1 105.9(3) . . ?
C30 N3 S2 106.3(3) . . ?
O2 C1 O1 121.3(4) . . ?
O2 C1 C2 120.1(4) . . ?
O2 C1 Dy1 64.3(2) . . ?
O1 C1 C2 118.2(4) . . ?
O1 C1 Dy1 60.4(2) . . ?
C2 C1 Dy1 154.4(3) . . ?
C16 C18 C19 120.4(4) . . ?
C35 C37 C39 120.7(4) . . ?
O7 C40 O8 124.6(4) . . ?
O7 C40 C39 117.2(4) . . ?
O8 C40 C39 118.3(4) . . ?
C6 C4 C2 120.1(4) . . ?
N1 C10 C12 112.5(4) . . ?
N1 C10 C8 126.2(4) . . ?
C8 C10 C12 121.3(4) . . ?
C25 C23 C22 121.0(4) . . ?
C36 C38 C39 121.2(4) . . ?
O3 C20 O4 121.7(4) . . ?
O3 C20 C19 120.5(4) . . ?
O3 C20 Dy1 64.5(2) . 1_656 ?
O4 C20 C19 117.5(4) . . ?
O4 C20 Dy1 59.8(2) . 1_656 ?
C19 C20 Dy1 157.8(3) . 1_656 ?
C16 C14 C13 122.1(4) . . ?
C15 C14 C16 118.8(4) . . ?
C15 C14 C13 119.1(4) . . ?
C37 C39 C40 119.5(4) . . ?
C38 C39 C37 118.3(4) . . ?
C38 C39 C40 122.1(4) . . ?
C24 C26 C27 121.3(4) . . ?
C37 C35 C34 121.6(4) . . ?
C38 C36 C34 120.8(4) . . ?
C15 C17 C19 120.1(4) . . ?
C23 C25 C27 120.9(4) . . ?
C23 C22 C24 118.9(4) . . ?
C23 C22 C21 121.6(4) . . ?
C24 C22 C21 119.4(4) . . ?
N2 C12 C10 113.8(4) . . ?
N2 C12 C13 125.2(4) . . ?
C13 C12 C10 120.9(4) . . ?
C18 C19 C20 120.9(4) . . ?
C17 C19 C18 119.4(4) . . ?
C17 C19 C20 119.4(4) . . ?
C4 C6 C7 120.6(4) . . ?
C32 C33 C34 125.2(4) . . ?
C31 C33 C34 120.7(4) . . ?
C31 C33 C32 114.1(4) . . ?
C35 C34 C33 119.7(4) . . ?
C36 C34 C35 117.3(4) . . ?
C36 C34 C33 122.8(4) . . ?
C26 C24 C22 120.5(4) . . ?
N4 C32 C33 125.7(4) . . ?
N4 C32 C30 112.4(4) . . ?
C33 C32 C30 121.9(4) . . ?
O5 C21 O6 124.6(4) . . ?
O5 C21 C22 117.5(4) . . ?
O6 C21 C22 117.8(4) . . ?
C13 C11 C9 122.8(4) . . ?
C18 C16 C14 120.4(4) . . ?
C26 C27 C25 117.5(4) . . ?
C26 C27 C28 119.9(4) . . ?
C25 C27 C28 122.5(4) . . ?
C10 C8 C7 124.3(4) . . ?
C9 C8 C10 116.0(4) . . ?
C9 C8 C7 119.7(4) . . ?
C4 C2 C1 120.7(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C4 119.1(4) . . ?
C3 C5 C7 120.8(4) . . ?
C6 C7 C8 122.1(4) . . ?
C5 C7 C6 118.5(4) . . ?
C5 C7 C8 119.2(4) . . ?
N3 C30 C32 113.4(4) . . ?
N3 C30 C28 125.2(4) . . ?
C28 C30 C32 121.4(4) . . ?
C33 C31 C29 124.1(4) . . ?
C5 C3 C2 120.7(4) . . ?
C12 C13 C14 123.0(4) . . ?
C11 C13 C14 121.0(4) . . ?
C11 C13 C12 116.0(4) . . ?
C30 C28 C27 124.2(4) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 C30 114.7(4) . . ?
C8 C9 C11 122.9(4) . . ?
C17 C15 C14 120.7(4) . . ?
C28 C29 C31 123.7(4) . . ?
O5 Dy1 O3 159.15(11) . 1_454 ?
O5 Dy1 O8 78.85(10) . 2_666 ?
O5 Dy1 O2 95.39(10) . . ?
O5 Dy1 O1 77.07(11) . . ?
O5 Dy1 O4 148.55(10) . 1_454 ?
O5 Dy1 O6 92.56(10) . 2_665 ?
O5 Dy1 C1 81.19(11) . . ?
O5 Dy1 C20 174.36(11) . 1_454 ?
O3 Dy1 C1 84.35(11) 1_454 . ?
O3 Dy1 C20 26.04(11) 1_454 1_454 ?
O7 Dy1 O5 87.65(11) 1_454 . ?
O7 Dy1 O3 105.59(10) 1_454 1_454 ?
O7 Dy1 O8 89.00(10) 1_454 2_666 ?
O7 Dy1 O2 160.48(10) 1_454 . ?
O7 Dy1 O1 146.37(10) 1_454 . ?
O7 Dy1 O4 75.39(11) 1_454 1_454 ?
O7 Dy1 O6 76.68(10) 1_454 2_665 ?
O7 Dy1 C1 168.46(12) 1_454 . ?
O7 Dy1 C20 87.19(12) 1_454 1_454 ?
O8 Dy1 O3 116.66(10) 2_666 1_454 ?
O8 Dy1 O2 72.77(10) 2_666 . ?
O8 Dy1 O1 116.46(10) 2_666 . ?
O8 Dy1 O4 74.63(10) 2_666 1_454 ?
O8 Dy1 C1 91.73(11) 2_666 . ?
O8 Dy1 C20 98.77(11) 2_666 1_454 ?
O2 Dy1 O3 77.57(10) . 1_454 ?
O2 Dy1 C1 26.39(11) . . ?
O2 Dy1 C20 88.73(11) . 1_454 ?
O1 Dy1 O3 83.22(10) . 1_454 ?
O1 Dy1 O2 52.49(10) . . ?
O1 Dy1 O4 130.27(11) . 1_454 ?
O1 Dy1 C1 27.02(11) . . ?
O1 Dy1 C20 108.54(12) . 1_454 ?
O4 Dy1 O3 52.20(10) 1_454 1_454 ?
O4 Dy1 O2 92.66(10) 1_454 . ?
O4 Dy1 C1 115.89(12) 1_454 . ?
O4 Dy1 C20 26.86(11) 1_454 1_454 ?
O6 Dy1 O3 75.44(10) 2_665 1_454 ?
O6 Dy1 O8 163.66(11) 2_665 2_666 ?
O6 Dy1 O2 122.30(10) 2_665 . ?
O6 Dy1 O1 74.32(10) 2_665 . ?
O6 Dy1 O4 108.56(10) 2_665 1_454 ?
O6 Dy1 C1 100.74(11) 2_665 . ?
O6 Dy1 C20 88.47(11) 2_665 1_454 ?
C1 Dy1 C20 104.07(12) . 1_454 ?
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
S1 N1 1.613(4) . ?
S1 N2 1.617(4) . ?
S2 N4 1.614(4) . ?
S2 N3 1.617(4) . ?
O5 C21 1.256(5) . ?
O5 Dy1 2.323(3) . ?
O3 C20 1.243(5) . ?
O3 Dy1 2.557(3) 1_656 ?
O7 C40 1.255(5) . ?
O7 Dy1 2.316(3) 1_656 ?
O8 C40 1.265(5) . ?
O8 Dy1 2.352(3) 2_666 ?
O2 C1 1.249(5) . ?
O2 Dy1 2.533(3) . ?
O1 C1 1.278(5) . ?
O1 Dy1 2.445(3) . ?
O4 C20 1.282(5) . ?
O4 Dy1 2.451(3) 1_656 ?
O6 C21 1.269(5) . ?
O6 Dy1 2.347(3) 2_665 ?
N1 C10 1.355(6) . ?
N5 C42 1.485(6) . ?
N5 C41 1.479(6) . ?
N4 C32 1.350(6) . ?
N2 C12 1.349(6) . ?
N3 C30 1.349(6) . ?
C1 C2 1.494(6) . ?
C1 Dy1 2.810(4) . ?
C18 C19 1.399(6) . ?
C18 C16 1.382(6) . ?
C37 C39 1.395(6) . ?
C37 C35 1.375(6) . ?
C40 C39 1.505(6) . ?
C4 C6 1.383(6) . ?
C4 C2 1.403(6) . ?
C10 C12 1.433(6) . ?
C10 C8 1.424(6) . ?
C23 C25 1.384(6) . ?
C23 C22 1.392(6) . ?
C38 C39 1.392(6) . ?
C38 C36 1.385(6) . ?
C20 C19 1.494(6) . ?
C20 Dy1 2.832(4) 1_656 ?
C14 C16 1.405(6) . ?
C14 C13 1.480(6) . ?
C14 C15 1.397(6) . ?
C26 C24 1.385(6) . ?
C26 C27 1.407(6) . ?
C35 C34 1.404(6) . ?
C36 C34 1.403(6) . ?
C17 C19 1.395(6) . ?
C17 C15 1.389(6) . ?
C25 C27 1.407(6) . ?
C22 C24 1.393(6) . ?
C22 C21 1.506(6) . ?
C12 C13 1.430(6) . ?
C6 C7 1.404(6) . ?
C33 C34 1.474(6) . ?
C33 C32 1.429(6) . ?
C33 C31 1.383(7) . ?
C32 C30 1.441(6) . ?
C11 C13 1.371(6) . ?
C11 C9 1.421(6) . ?
C27 C28 1.480(6) . ?
C8 C7 1.480(6) . ?
C8 C9 1.369(6) . ?
C2 C3 1.392(6) . ?
C5 C7 1.398(6) . ?
C5 C3 1.375(6) . ?
C30 C28 1.435(6) . ?
C31 C29 1.405(6) . ?
C28 C29 1.373(6) . ?
Dy1 O3 2.557(3) 1_454 ?
Dy1 O7 2.316(3) 1_454 ?
Dy1 O8 2.352(3) 2_666 ?
Dy1 O4 2.451(3) 1_454 ?
Dy1 O6 2.347(3) 2_665 ?
Dy1 C20 2.832(4) 1_454 ?
