#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:40:10 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715173.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_7715173
loop_
_publ_author_name
'Wang, Jin-Jin'
'Li, Yu'
'Zheng, Teng-Fei'
'Peng, Yan'
'Chen, Jing-Lin'
'Liu, Sui-Jun'
'Wen, He-Rui'
_publ_section_title
;
 Reversible single-crystal-to-single-crystal transition in Gd(III)
 metal-organic frameworks induced by heat and solvents with a significant
 magnetocaloric effect.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5601
_journal_page_last               5607
_journal_paper_doi               10.1039/d3dt03867j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C66 H30 Dy4 N6 O28 S3, 6[H2O]'
_chemical_formula_sum            'C66 H42 Dy4 N6 O34 S3'
_chemical_formula_weight         2209.27
_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   mixed
_audit_creation_date             2024-01-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.902(4)
_cell_angle_beta                 109.430(3)
_cell_angle_gamma                90.228(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9980(12)
_cell_length_b                   11.1805(13)
_cell_length_c                   15.8136(17)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      55.023
_cell_measurement_theta_min      5.714
_cell_volume                     1763.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_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)'
_diffrn_ambient_temperature      293.15
_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_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
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.787
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0629
_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)+(0.0300P)²+48.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4166
_reflns_number_total             6110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03867j2.cif
_cod_data_source_block           JXUST-41a
_cod_depositor_comments
'Adding full bibliography for 7715168--7715173.cif.'
_cod_database_code               7715173
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-O2W
 4.2 with sigma of 0.01
 O1W-Dy2
 2.2 with sigma of 0.01
 O1-H1WB
 2.12 with sigma of 0.01
 H2WB-O5_$1
 2.034 with sigma of 0.01
 H1WB-O1
 2.101 with sigma of 0.01
 H1WA-O4_$2
 2.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
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
4. Others
 Fixed Sof: S2(0.5) N4(0.5) N3(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Rotating group:
 O2W(H2WA,H2WB)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C13(H13), C14(H14), C16(H16), C18(H18), C20(H20),
 C26(H26), C28(H28), C30(H30)
;
_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.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.5537(9) 0.6727(10) 1.0264(6) 0.040(3) Uani 1 1 d . . . . .
Dy1 Dy 0.33122(5) 0.36445(7) 0.83313(4) 0.0313(2) Uani 1 1 d . . . . .
Dy2 Dy 0.50770(5) 0.35215(7) 0.55359(4) 0.0320(2) Uani 1 1 d D . . . .
S1 S -0.3587(4) 0.0897(4) 0.0985(3) 0.0483(11) Uani 1 1 d . . . . .
S2 S 0.9865(10) 0.9620(9) 1.2157(6) 0.064(3) Uani 0.5 1 d . . P . .
O1 O 0.3188(9) 0.3704(9) 0.5761(7) 0.052(3) Uani 1 1 d D . . . .
O1W O 0.4588(12) 0.1543(8) 0.5528(9) 0.098(5) Uani 1 1 d D . . . .
H1WA H 0.524357 0.172006 0.542881 0.146 Uiso 1 1 d DR U . . .
H1WB H 0.387217 0.193706 0.555371 0.146 Uiso 1 1 d DR U . . .
O2 O 0.2439(9) 0.3984(12) 0.6917(6) 0.052(3) Uani 1 1 d . . . . .
O2W O 0.3190(14) 0.1490(14) 0.7712(10) 0.102(5) Uani 1 1 d D . . . .
H2WA H 0.325874 0.098732 0.812694 0.153 Uiso 1 1 d R U . . .
H2WB H 0.401117 0.189181 0.790900 0.153 Uiso 1 1 d DR U . . .
O3 O -0.2691(9) 0.4282(11) 0.5868(7) 0.049(3) Uani 1 1 d . . . . .
O4 O -0.3421(9) 0.2426(10) 0.4897(8) 0.056(3) Uani 1 1 d . . . . .
N4 N 0.888(2) 0.914(2) 1.1092(17) 0.041(6) Uani 0.5 1 d . . P . .
O5 O -0.4819(9) 0.3393(12) -0.1961(7) 0.053(3) Uani 1 1 d . . . . .
O6 O -0.3954(9) 0.3522(12) -0.2990(6) 0.056(3) Uani 1 1 d . . . . .
O7 O 0.0933(10) 0.3045(13) -0.2197(7) 0.066(4) Uani 1 1 d . . . . .
O8 O 0.1962(9) 0.4065(11) -0.0764(7) 0.051(3) Uani 1 1 d . . . . .
O9 O 0.4137(9) 0.5617(10) 0.8922(7) 0.043(3) Uani 1 1 d . . . . .
O11 O 0.5058(9) 0.5686(10) 0.5929(6) 0.045(3) Uani 1 1 d . . . . .
O12 O 0.6215(10) 0.7360(12) 0.6064(7) 0.054(3) Uani 1 1 d . . . . .
N1 N -0.2635(11) 0.1506(12) 0.2042(8) 0.039(3) Uani 1 1 d . . . . .
N2 N -0.2937(11) 0.1552(11) 0.0441(7) 0.034(3) Uani 1 1 d . . . . .
N3 N 1.093(3) 1.041(3) 1.1948(18) 0.054(7) Uani 0.5 1 d . . P . .
C1 C 0.2274(12) 0.3746(14) 0.6059(9) 0.034(3) Uani 1 1 d . . . . .
C2 C -0.2536(13) 0.3363(15) 0.5286(9) 0.036(3) Uani 1 1 d . . . . .
C3 C -0.1367(12) 0.3313(16) 0.5007(9) 0.040(4) Uani 1 1 d . . . . .
C4 C -0.0139(12) 0.3573(16) 0.5661(9) 0.043(4) Uani 1 1 d . . . . .
H4 H -0.002484 0.377478 0.629230 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0933(12) 0.3533(15) 0.5376(9) 0.035(4) Uani 1 1 d . . . . .
C6 C 0.0740(11) 0.3292(13) 0.4433(8) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.145714 0.327034 0.424400 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0496(11) 0.3081(13) 0.3760(8) 0.028(3) Uani 1 1 d . . . . .
C8 C -0.1545(12) 0.3068(14) 0.4059(9) 0.035(3) Uani 1 1 d . U . . .
H8 H -0.237928 0.289389 0.362280 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0667(11) 0.3006(14) 0.2793(8) 0.031(3) Uani 1 1 d . . . . .
C10 C -0.1758(12) 0.2291(14) 0.2011(9) 0.033(3) Uani 1 1 d . . . . .
C11 C -0.1923(11) 0.2339(12) 0.1074(9) 0.026(3) Uani 1 1 d . . . . .
C12 C -0.1026(11) 0.3085(13) 0.0903(9) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.0020(12) 0.3698(14) 0.1659(9) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.064443 0.415822 0.156375 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0187(11) 0.3660(12) 0.2576(8) 0.027(3) Uani 1 1 d . U . . .
H14 H 0.091576 0.410231 0.305767 0.033 Uiso 1 1 calc R U . . .
C15 C -0.1187(11) 0.3176(14) -0.0043(9) 0.032(3) Uani 1 1 d . . . . .
C16 C -0.0141(11) 0.3342(13) -0.0289(9) 0.029(3) Uani 1 1 d . . . . .
H16 H 0.068454 0.340607 0.014958 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0268(12) 0.3420(14) -0.1171(9) 0.033(3) Uani 1 1 d . . . . .
C18 C -0.1465(12) 0.3392(14) -0.1820(9) 0.031(3) Uani 1 1 d . . . . .
H18 H -0.155055 0.340836 -0.242193 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2564(11) 0.3339(12) -0.1559(8) 0.025(3) Uani 1 1 d . U . . .
C20 C -0.2428(11) 0.3216(12) -0.0686(8) 0.026(3) Uani 1 1 d . . . . .
H20 H -0.315776 0.315940 -0.051965 0.031 Uiso 1 1 calc R U . . .
C21 C -0.3885(12) 0.3416(14) -0.2215(9) 0.031(3) Uani 1 1 d . . . . .
C22 C 0.0982(13) 0.3535(14) -0.1387(9) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.5137(13) 0.6392(13) 0.9390(9) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.5799(12) 0.6639(15) 0.6440(9) 0.038(4) Uani 1 1 d . . . . .
C25 C 0.5841(11) 0.6930(12) 0.8874(8) 0.024(3) Uani 1 1 d . . . . .
C26 C 0.5455(12) 0.6508(12) 0.7908(8) 0.029(3) Uani 1 1 d . . . . .
H26 H 0.475639 0.590867 0.756569 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6151(12) 0.7017(13) 0.7475(9) 0.029(3) Uani 1 1 d . . . . .
C28 C 0.7201(12) 0.7872(13) 0.7983(9) 0.032(3) Uani 1 1 d . . . . .
H28 H 0.765686 0.818524 0.767276 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7607(12) 0.8286(13) 0.8956(9) 0.029(3) Uani 1 1 d . . . . .
C30 C 0.6890(12) 0.7796(13) 0.9383(9) 0.031(3) Uani 1 1 d . . . . .
H30 H 0.712404 0.805910 1.002878 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9336(15) 0.9499(14) 1.0445(11) 0.044(4) Uani 1 1 d . . . . .
C32 C 0.8791(12) 0.9192(13) 0.9477(9) 0.034(3) Uani 1 1 d . . . . .
C33 C 0.9470(13) 0.9720(14) 0.9047(10) 0.041(4) 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 0.0030 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'
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
C23 O10 Dy1 149.7(10) . 2_667 ?
O10 Dy1 O2W 85.2(4) 2_667 . ?
O10 Dy1 H2WB 77.4 2_667 . ?
O10 Dy1 O7 113.7(3) 2_667 1_556 ?
O10 Dy1 O8 74.2(4) 2_667 1_556 ?
O2 Dy1 O10 172.2(3) . 2_667 ?
O2 Dy1 O2W 93.3(5) . . ?
O2 Dy1 H2WB 98.4 . . ?
O2 Dy1 O5 87.6(3) . 1_656 ?
O2 Dy1 O7 73.4(4) . 1_556 ?
O2 Dy1 O8 113.4(4) . 1_556 ?
O2W Dy1 H2WB 23.2 . . ?
O2W Dy1 O7 78.3(5) . 1_556 ?
O2W Dy1 O8 108.7(4) . 1_556 ?
O5 Dy1 O10 84.7(3) 1_656 2_667 ?
O5 Dy1 O2W 77.2(4) 1_656 . ?
O5 Dy1 H2WB 55.2 1_656 . ?
O5 Dy1 O7 147.9(4) 1_656 1_556 ?
O5 Dy1 O8 157.3(4) 1_656 1_556 ?
O7 Dy1 H2WB 101.5 1_556 . ?
O8 Dy1 H2WB 125.6 1_556 . ?
O8 Dy1 O7 52.8(3) 1_556 1_556 ?
O9 Dy1 O10 89.2(4) . 2_667 ?
O9 Dy1 O2 89.6(4) . . ?
O9 Dy1 O2W 159.7(4) . . ?
O9 Dy1 H2WB 136.5 . . ?
O9 Dy1 O5 82.8(4) . 1_656 ?
O9 Dy1 O7 121.6(4) . 1_556 ?
O9 Dy1 O8 88.4(4) . 1_556 ?
O1 Dy2 O1W 79.7(3) . . ?
O1 Dy2 H1WA 100.6 . . ?
O1 Dy2 H1WB 56.5 . . ?
O1 Dy2 O3 151.8(4) . 1_655 ?
O1 Dy2 O4 153.9(4) . 1_655 ?
O1 Dy2 O11 79.4(4) . . ?
O1 Dy2 O11 108.5(3) . 2_666 ?
O1 Dy2 O12 84.8(4) . 2_666 ?
O1 Dy2 C24 99.0(4) . 2_666 ?
O1W Dy2 H1WA 20.9 . . ?
O1W Dy2 H1WB 23.4 . . ?
O1W Dy2 O3 120.2(4) . 1_655 ?
O1W Dy2 O4 78.4(3) . 1_655 ?
O1W Dy2 O11 156.5(3) . . ?
O1W Dy2 O11 126.6(4) . 2_666 ?
O1W Dy2 O12 78.7(5) . 2_666 ?
O1W Dy2 C24 102.2(5) . 2_666 ?
H1WA Dy2 H1WB 44.1 . . ?
O3 Dy2 H1WA 100.9 1_655 . ?
O3 Dy2 H1WB 142.4 1_655 . ?
O3 Dy2 O11 76.8(3) 1_655 2_666 ?
O3 Dy2 C24 95.9(4) 1_655 2_666 ?
O4 Dy2 H1WA 57.9 1_655 . ?
O4 Dy2 H1WB 100.3 1_655 . ?
O4 Dy2 O3 54.2(4) 1_655 1_655 ?
O4 Dy2 O11 74.2(4) 1_655 2_666 ?
O4 Dy2 C24 72.0(4) 1_655 2_666 ?
O6 Dy2 O1 90.3(3) 1_656 . ?
O6 Dy2 O1W 76.8(5) 1_656 . ?
O6 Dy2 H1WA 77.8 1_656 . ?
O6 Dy2 H1WB 81.4 1_656 . ?
O6 Dy2 O3 76.7(4) 1_656 1_655 ?
O6 Dy2 O4 98.4(4) 1_656 1_655 ?
O6 Dy2 O11 92.6(4) 1_656 . ?
O6 Dy2 O11 151.5(4) 1_656 2_666 ?
O6 Dy2 O12 155.5(4) 1_656 2_666 ?
O6 Dy2 C24 170.3(4) 1_656 2_666 ?
O11 Dy2 H1WA 170.4 . . ?
O11 Dy2 H1WA 117.7 2_666 . ?
O11 Dy2 H1WB 135.3 . . ?
O11 Dy2 H1WB 126.8 2_666 . ?
O11 Dy2 O3 76.4(4) . 1_655 ?
O11 Dy2 O4 124.4(3) . 1_655 ?
O11 Dy2 O11 70.9(3) . 2_666 ?
O11 Dy2 O12 109.9(4) . 2_666 ?
O11 Dy2 C24 25.5(4) 2_666 2_666 ?
O11 Dy2 C24 91.6(4) . 2_666 ?
O12 Dy2 H1WA 79.5 2_666 . ?
O12 Dy2 H1WB 75.9 2_666 . ?
O12 Dy2 O3 117.0(3) 2_666 1_655 ?
O12 Dy2 O4 77.1(4) 2_666 1_655 ?
O12 Dy2 O11 51.1(3) 2_666 2_666 ?
O12 Dy2 C24 25.7(4) 2_666 2_666 ?
C24 Dy2 H1WA 97.8 2_666 . ?
C24 Dy2 H1WB 101.6 2_666 . ?
N2 S1 N1 100.3(6) . . ?
N4 S2 N3 96.8(13) . . ?
C1 O1 Dy2 166.6(9) . . ?
Dy2 O1W H1WA 60.1 . . ?
Dy2 O1W H1WB 75.2 . . ?
H1WA O1W H1WB 134.3 . . ?
C1 O2 Dy1 152.2(11) . . ?
Dy1 O2W H2WA 117.2 . . ?
Dy1 O2W H2WB 65.8 . . ?
H2WA O2W H2WB 104.1 . . ?
C2 O3 Dy2 92.5(8) . 1_455 ?
C2 O4 Dy2 92.8(9) . 1_455 ?
C31 N4 S2 113.2(15) . . ?
C21 O5 Dy1 167.9(10) . 1_454 ?
C21 O6 Dy2 156.3(9) . 1_454 ?
C22 O7 Dy1 88.1(8) . 1_554 ?
C22 O8 Dy1 95.5(9) . 1_554 ?
C23 O9 Dy1 147.7(10) . . ?
Dy2 O11 Dy2 109.1(3) . 2_666 ?
C24 O11 Dy2 139.3(10) . . ?
C24 O11 Dy2 88.9(9) . 2_666 ?
C24 O12 Dy2 100.2(8) . 2_666 ?
C10 N1 S1 107.2(9) . . ?
C11 N2 S1 108.0(8) . . ?
C33 N3 S2 109.4(19) 2_777 . ?
O1 C1 O2 122.7(12) . . ?
O1 C1 C5 118.4(12) . . ?
O2 C1 C5 118.9(11) . . ?
O3 C2 Dy2 60.9(7) . 1_455 ?
O3 C2 O4 119.7(13) . . ?
O3 C2 C3 121.8(13) . . ?
O4 C2 Dy2 59.4(7) . 1_455 ?
O4 C2 C3 118.5(13) . . ?
C3 C2 Dy2 170.9(9) . 1_455 ?
C4 C3 C2 121.4(12) . . ?
C4 C3 C8 120.2(12) . . ?
C8 C3 C2 118.3(11) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(12) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C1 121.5(11) . . ?
C6 C5 C1 119.4(11) . . ?
C6 C5 C4 119.1(12) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(11) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C9 120.4(10) . . ?
C8 C7 C6 117.7(11) . . ?
C8 C7 C9 121.6(11) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(12) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C7 123.0(11) . . ?
C14 C9 C7 121.0(11) . . ?
C14 C9 C10 116.0(11) . . ?
N1 C10 C9 126.7(12) . . ?
N1 C10 C11 113.1(11) . . ?
C11 C10 C9 120.1(11) . . ?
N2 C11 C10 111.3(11) . . ?
N2 C11 C12 127.6(11) . . ?
C12 C11 C10 120.9(11) . . ?
C11 C12 C15 122.1(11) . . ?
C13 C12 C11 116.7(11) . . ?
C13 C12 C15 121.1(11) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.7(11) . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 123.5(11) . . ?
C9 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C12 120.8(11) . . ?
C16 C15 C20 118.0(12) . . ?
C20 C15 C12 120.9(11) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(12) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C22 117.3(11) . . ?
C18 C17 C16 120.8(11) . . ?
C18 C17 C22 121.9(11) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(11) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C21 120.9(10) . . ?
C20 C19 C18 119.9(11) . . ?
C20 C19 C21 119.3(10) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(11) . . ?
C19 C20 H20 119.8 . . ?
O5 C21 O6 123.9(12) . . ?
O5 C21 C19 119.4(11) . . ?
O6 C21 C19 116.7(11) . . ?
O7 C22 Dy1 65.2(8) . 1_554 ?
O7 C22 C17 117.2(12) . . ?
O8 C22 Dy1 58.5(7) . 1_554 ?
O8 C22 O7 123.6(13) . . ?
O8 C22 C17 119.2(12) . . ?
C17 C22 Dy1 175.5(9) . 1_554 ?
O10 C23 O9 121.4(12) . . ?
O10 C23 C25 119.5(12) . . ?
O9 C23 C25 119.1(11) . . ?
O11 C24 Dy2 65.6(7) . 2_666 ?
O11 C24 O12 119.1(12) . . ?
O11 C24 C27 122.5(13) . . ?
O12 C24 Dy2 54.1(7) . 2_666 ?
O12 C24 C27 118.2(13) . . ?
C27 C24 Dy2 166.7(11) . 2_666 ?
C26 C25 C23 120.0(11) . . ?
C30 C25 C23 118.6(11) . . ?
C30 C25 C26 121.4(11) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(12) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 C24 121.4(12) . . ?
C28 C27 C24 117.5(11) . . ?
C28 C27 C26 121.1(12) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(12) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C32 119.4(11) . . ?
C30 C29 C28 116.9(12) . . ?
C30 C29 C32 123.8(12) . . ?
C25 C30 C29 121.4(12) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N4 C31 C33 108.5(15) . 2_777 ?
C32 C31 N4 129.1(15) . . ?
C32 C31 C33 122.4(14) . 2_777 ?
C31 C32 C29 121.4(12) . . ?
C33 C32 C29 123.6(12) . . ?
C33 C32 C31 114.9(12) . . ?
C31 C33 N3 112.0(17) 2_777 2_777 ?
C32 C33 N3 125.3(16) . 2_777 ?
C32 C33 C31 122.7(13) . 2_777 ?
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 Dy1 2.305(9) 2_667 ?
O10 C23 1.255(15) . ?
Dy1 O2 2.254(9) . ?
Dy1 O2W 2.340(15) . ?
Dy1 H2WB 2.1349 . ?
Dy1 O5 2.256(9) 1_656 ?
Dy1 O7 2.498(10) 1_556 ?
Dy1 O8 2.355(9) 1_556 ?
Dy1 O9 2.218(10) . ?
Dy2 O1 2.223(9) . ?
Dy2 O1W 2.270(7) . ?
Dy2 H1WA 1.9917 . ?
Dy2 H1WB 2.2196 . ?
Dy2 O3 2.433(9) 1_655 ?
Dy2 O4 2.396(10) 1_655 ?
Dy2 O6 2.217(9) 1_656 ?
Dy2 O11 2.646(10) 2_666 ?
Dy2 O11 2.340(11) . ?
Dy2 O12 2.389(10) 2_666 ?
Dy2 C24 2.904(14) 2_666 ?
S1 N1 1.612(12) . ?
S1 N2 1.587(12) . ?
S2 N4 1.62(3) . ?
S2 N3 1.63(3) . ?
O1 C1 1.240(15) . ?
O1W H1WA 0.8213 . ?
O1W H1WB 0.9107 . ?
O2 C1 1.263(15) . ?
O2W H2WA 0.9537 . ?
O2W H2WB 0.9226 . ?
O3 C2 1.245(17) . ?
O4 C2 1.299(17) . ?
N4 C31 1.42(3) . ?
O5 C21 1.223(15) . ?
O6 C21 1.239(15) . ?
O7 C22 1.240(16) . ?
O8 C22 1.213(16) . ?
O9 C23 1.276(16) . ?
O11 C24 1.251(16) . ?
O12 C24 1.280(17) . ?
N1 C10 1.323(17) . ?
N2 C11 1.347(16) . ?
N3 C33 1.45(3) 2_777 ?
C1 C5 1.485(17) . ?
C2 C3 1.489(19) . ?
C3 C4 1.375(18) . ?
C3 C8 1.397(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(17) . ?
C5 C6 1.388(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(16) . ?
C7 C8 1.386(17) . ?
C7 C9 1.458(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.451(17) . ?
C9 C14 1.368(17) . ?
C10 C11 1.446(17) . ?
C11 C12 1.425(16) . ?
C12 C13 1.371(18) . ?
C12 C15 1.477(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.412(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(17) . ?
C15 C20 1.414(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(17) . ?
C17 C18 1.369(17) . ?
C17 C22 1.535(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(16) . ?
C19 C20 1.382(16) . ?
C19 C21 1.497(17) . ?
C20 H20 0.9300 . ?
C23 C25 1.515(17) . ?
C24 C27 1.492(17) . ?
C25 C26 1.390(16) . ?
C25 C30 1.375(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(17) . ?
C27 C28 1.368(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(17) . ?
C29 C30 1.386(17) . ?
C29 C32 1.499(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.39(2) . ?
C31 C33 1.435(19) 2_777 ?
C32 C33 1.383(19) . ?
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 176.0(13) . . . . ?
O10 C23 C25 C30 -1(2) . . . . ?
Dy1 O10 C23 O9 81(2) 2_667 . . . ?
Dy1 O10 C23 C25 -99.6(19) 2_667 . . . ?
Dy1 O2 C1 O1 -53(3) . . . . ?
Dy1 O2 C1 C5 127.8(17) . . . . ?
Dy1 O5 C21 O6 -36(6) 1_454 . . . ?
Dy1 O5 C21 C19 143(4) 1_454 . . . ?
Dy1 O7 C22 O8 2.6(17) 1_554 . . . ?
Dy1 O7 C22 C17 -175.7(11) 1_554 . . . ?
Dy1 O8 C22 O7 -2.7(18) 1_554 . . . ?
Dy1 O8 C22 C17 175.5(11) 1_554 . . . ?
Dy1 O9 C23 O10 -84(2) . . . . ?
Dy1 O9 C23 C25 97.4(18) . . . . ?
Dy2 O1 C1 O2 26(5) . . . . ?
Dy2 O1 C1 C5 -156(4) . . . . ?
Dy2 O3 C2 O4 -8.9(14) 1_455 . . . ?
Dy2 O3 C2 C3 170.0(12) 1_455 . . . ?
Dy2 O4 C2 O3 9.0(14) 1_455 . . . ?
Dy2 O4 C2 C3 -169.9(11) 1_455 . . . ?
Dy2 O6 C21 O5 -14(4) 1_454 . . . ?
Dy2 O6 C21 C19 167(2) 1_454 . . . ?
Dy2 O11 C24 Dy2 118.6(12) . . . 2_666 ?
Dy2 O11 C24 O12 110.8(16) . . . . ?
Dy2 O11 C24 O12 -7.8(14) 2_666 . . . ?
Dy2 O11 C24 C27 -73.4(19) . . . . ?
Dy2 O11 C24 C27 168.0(13) 2_666 . . . ?
Dy2 O12 C24 O11 8.8(16) 2_666 . . . ?
Dy2 O12 C24 C27 -167.2(10) 2_666 . . . ?
Dy2 C24 C27 C26 109(4) 2_666 . . . ?
Dy2 C24 C27 C28 -72(4) 2_666 . . . ?
S1 N1 C10 C9 -176.8(12) . . . . ?
S1 N1 C10 C11 -0.5(15) . . . . ?
S1 N2 C11 C10 1.6(14) . . . . ?
S1 N2 C11 C12 177.2(11) . . . . ?
S2 N4 C31 C32 175.7(15) . . . . ?
S2 N4 C31 C33 -4(2) . . . 2_777 ?
O1 C1 C5 C4 -179.7(15) . . . . ?
O1 C1 C5 C6 0(2) . . . . ?
O2 C1 C5 C4 -1(2) . . . . ?
O2 C1 C5 C6 178.9(14) . . . . ?
O3 C2 C3 C4 51(2) . . . . ?
O3 C2 C3 C8 -125.5(16) . . . . ?
O4 C2 C3 C4 -130.4(17) . . . . ?
O4 C2 C3 C8 53(2) . . . . ?
N4 S2 N3 C33 -2(2) . . . 2_777 ?
N4 C31 C32 C29 -5(3) . . . . ?
N4 C31 C32 C33 178.8(19) . . . . ?
O9 C23 C25 C26 -5(2) . . . . ?
O9 C23 C25 C30 177.7(13) . . . . ?
O11 C24 C27 C26 -15(2) . . . . ?
O11 C24 C27 C28 163.8(14) . . . . ?
O12 C24 C27 C26 160.6(13) . . . . ?
O12 C24 C27 C28 -20(2) . . . . ?
N1 S1 N2 C11 -1.7(11) . . . . ?
N1 C10 C11 N2 -0.7(17) . . . . ?
N1 C10 C11 C12 -176.7(13) . . . . ?
N2 S1 N1 C10 1.3(12) . . . . ?
N2 C11 C12 C13 -172.3(13) . . . . ?
N2 C11 C12 C15 6(2) . . . . ?
N3 S2 N4 C31 3(2) . . . . ?
C1 C5 C6 C7 179.8(14) . . . . ?
C2 C3 C4 C5 -179.2(15) . . . . ?
C2 C3 C8 C7 176.2(14) . . . . ?
C3 C4 C5 C1 -177.0(15) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C3 C8 C7 0(3) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C5 C6 C7 C9 171.2(14) . . . . ?
C6 C7 C8 C3 3(2) . . . . ?
C6 C7 C9 C10 152.3(14) . . . . ?
C6 C7 C9 C14 -30(2) . . . . ?
C7 C9 C10 N1 -9(2) . . . . ?
C7 C9 C10 C11 174.9(13) . . . . ?
C7 C9 C14 C13 -175.1(13) . . . . ?
C8 C3 C4 C5 -3(3) . . . . ?
C8 C7 C9 C10 -34(2) . . . . ?
C8 C7 C9 C14 143.3(14) . . . . ?
C9 C7 C8 C3 -171.0(15) . . . . ?
C9 C10 C11 N2 175.9(12) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C9 C14 C13 2(2) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 C12 C15 -178.5(12) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C11 C12 C15 C16 -147.9(14) . . . . ?
C11 C12 C15 C20 38(2) . . . . ?
C12 C13 C14 C9 0(2) . . . . ?
C12 C15 C16 C17 179.5(14) . . . . ?
C12 C15 C20 C19 178.0(13) . . . . ?
C13 C12 C15 C16 31(2) . . . . ?
C13 C12 C15 C20 -143.1(14) . . . . ?
C14 C9 C10 N1 173.5(14) . . . . ?
C14 C9 C10 C11 -3(2) . . . . ?
C15 C12 C13 C14 178.3(13) . . . . ?
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 147.1(15) . . . . ?
C16 C17 C22 O8 -31(2) . . . . ?
C17 C18 C19 C20 -5(2) . . . . ?
C17 C18 C19 C21 174.8(13) . . . . ?
C18 C17 C22 O7 -33(2) . . . . ?
C18 C17 C22 O8 148.9(15) . . . . ?
C18 C19 C20 C15 2(2) . . . . ?
C18 C19 C21 O5 -178.5(14) . . . . ?
C18 C19 C21 O6 0(2) . . . . ?
C20 C15 C16 C17 -7(2) . . . . ?
C20 C19 C21 O5 1(2) . . . . ?
C20 C19 C21 O6 -179.8(14) . . . . ?
C21 C19 C20 C15 -178.3(13) . . . . ?
C22 C17 C18 C19 -177.3(13) . . . . ?
C23 C25 C26 C27 -178.7(12) . . . . ?
C23 C25 C30 C29 177.3(12) . . . . ?
C24 C27 C28 C29 179.9(13) . . . . ?
C25 C26 C27 C24 -179.1(13) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C25 C30 C29 0(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C27 C28 C29 C32 178.0(13) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C28 C29 C32 C31 -171.0(14) . . . . ?
C28 C29 C32 C33 5(2) . . . . ?
C29 C32 C33 N3 7(3) . . . 2_777 ?
C29 C32 C33 C31 -174.4(14) . . . 2_777 ?
C30 C25 C26 C27 -1(2) . . . . ?
C30 C29 C32 C31 7(2) . . . . ?
C30 C29 C32 C33 -177.1(14) . . . . ?
C31 C32 C33 N3 -177.0(19) . . . 2_777 ?
C31 C32 C33 C31 1(3) . . . 2_777 ?
C32 C29 C30 C25 -177.4(13) . . . . ?
C33 C31 C32 C29 174.5(14) 2_777 . . . ?
C33 C31 C32 C33 -1(3) 2_777 . . . ?
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'
