#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022339.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_7022339
loop_
_publ_author_name
'Hou, Yin-Ling'
'Xiong, Gang'
'Shen, Bo'
'Zhao, Bin'
'Chen, Zhi'
'Cui, Jian-Zhong'
_publ_section_title
;
 Structures, luminescent and magnetic properties of six lanthanide-organic
 frameworks: observation of slow magnetic relaxation behavior in the DyIII
 compound.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3587
_journal_page_last               3596
_journal_paper_doi               10.1039/c2dt32390g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C45 H0.5 Dy2 O27 S3'
_chemical_formula_weight         1394.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.856(17)
_cell_angle_beta                 101.552(12)
_cell_angle_gamma                104.517(12)
_cell_formula_units_Z            2
_cell_length_a                   9.1999(6)
_cell_length_b                   15.578(3)
_cell_length_c                   22.142(5)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8218
_cell_measurement_theta_min      2.3711
_cell_volume                     2882.7(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19158
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.6082
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1333
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10062
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                6402
_reflns_number_total             10062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2882.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45 H0.50 Dy2 O27 S3'
_cod_database_code               7022339
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.52922(5) 0.41287(3) 0.35775(2) 0.01652(14) Uani 1 1 d .
Dy2 Dy 0.01408(5) 0.36223(3) 0.30430(2) 0.01633(14) Uani 1 1 d .
S1 S -0.0252(3) -0.15626(19) 0.22927(14) 0.0270(7) Uani 1 1 d .
S2 S 0.5496(3) -0.1323(2) 0.40031(14) 0.0276(7) Uani 1 1 d .
S3 S 0.7291(3) 0.3511(2) -0.03211(13) 0.0266(7) Uani 1 1 d .
O1 O 0.5069(8) 0.5488(5) 0.4248(3) 0.0295(19) Uani 1 1 d .
H1A H 0.4179 0.5543 0.4103 0.044 Uiso 1 1 d R
H1B H 0.5163 0.5440 0.4628 0.044 Uiso 1 1 d R
O2 O 0.4406(7) 0.4984(4) 0.2909(3) 0.0185(16) Uani 1 1 d .
O3 O -0.2327(7) -0.4830(4) 0.3731(3) 0.0228(17) Uani 1 1 d .
O4 O 0.5890(8) 0.3602(5) 0.2627(3) 0.0260(18) Uani 1 1 d .
O5 O 0.2885(8) 0.3073(5) 0.2916(3) 0.0263(18) Uani 1 1 d .
O7 O 0.6294(8) 0.2949(4) 0.3752(3) 0.0263(19) Uani 1 1 d .
O8 O 0.6848(10) 0.4499(6) 0.4729(4) 0.057(3) Uani 1 1 d .
H8A H 0.6651 0.4011 0.4851 0.085 Uiso 1 1 d R
H8B H 0.7817 0.4687 0.4753 0.085 Uiso 1 1 d R
O9 O 0.8092(7) 0.2655(5) 0.3264(3) 0.0240(18) Uani 1 1 d .
O10 O -0.0005(7) -0.4968(4) 0.3655(3) 0.0144(15) Uani 1 1 d .
O11 O 0.8160(7) 0.3937(4) 0.2385(3) 0.0208(17) Uani 1 1 d .
O12 O -0.0471(8) 0.2683(6) 0.1939(3) 0.044(2) Uani 1 1 d .
H12A H -0.1078 0.2134 0.1888 0.066 Uiso 1 1 d R
H12B H -0.0941 0.2935 0.1682 0.066 Uiso 1 1 d R
O13 O 0.3769(8) 0.3798(5) -0.0241(3) 0.0308(19) Uani 1 1 d .
O14 O 0.6856(7) 0.4286(5) 0.0150(3) 0.0248(18) Uani 1 1 d .
O15 O 0.6082(8) 0.2646(5) -0.0476(3) 0.0293(19) Uani 1 1 d .
O16 O 0.8870(8) 0.3566(6) -0.0046(3) 0.039(2) Uani 1 1 d .
O17 O 0.1841(7) 0.4643(5) 0.2735(3) 0.0238(18) Uani 1 1 d .
O18 O 0.0714(7) 0.2189(5) 0.3018(3) 0.030(2) Uani 1 1 d .
O19 O 0.3694(8) -0.0981(5) 0.2254(4) 0.0304(19) Uani 1 1 d .
O20 O 0.1379(7) -0.0941(5) 0.2804(3) 0.0215(17) Uani 1 1 d .
O21 O 0.0007(9) -0.1831(5) 0.1679(3) 0.042(2) Uani 1 1 d .
O22 O -0.1400(8) -0.1093(5) 0.2363(4) 0.039(2) Uani 1 1 d .
O23 O 0.4006(8) -0.1526(5) 0.4135(4) 0.037(2) Uani 1 1 d .
O24 O 0.5805(8) -0.1981(5) 0.3534(3) 0.0279(18) Uani 1 1 d .
O25 O 0.6781(9) -0.1081(5) 0.4671(3) 0.036(2) Uani 1 1 d .
O26 O 0.9462(8) -0.0912(5) 0.4342(3) 0.038(2) Uani 1 1 d .
O27 O 0.1542(7) 0.3862(5) 0.4068(3) 0.0271(18) Uani 1 1 d U
O28 O 0.3826(7) 0.3578(5) 0.4255(3) 0.0293(19) Uani 1 1 d .
C1 C 0.6683(10) 0.3769(6) 0.2242(4) 0.011(2) Uani 1 1 d U
C2 C 0.5914(11) 0.3780(6) 0.1589(4) 0.014(2) Uani 1 1 d .
C3 C 0.4248(10) 0.3515(6) 0.1387(4) 0.014(2) Uani 1 1 d .
H3 H 0.3671 0.3345 0.1665 0.017 Uiso 1 1 calc R
C4 C 0.3508(12) 0.3510(7) 0.0792(5) 0.027(3) Uani 1 1 d .
H4 H 0.2424 0.3338 0.0665 0.032 Uiso 1 1 calc R
C5 C 0.4360(12) 0.3761(7) 0.0366(5) 0.022(3) Uani 1 1 d .
C6 C 0.6003(11) 0.4021(7) 0.0567(5) 0.019(2) Uani 1 1 d .
C7 C 0.6742(10) 0.4023(7) 0.1182(4) 0.017(2) Uani 1 1 d .
H7 H 0.7825 0.4195 0.1314 0.020 Uiso 1 1 calc R
C8 C 0.2108(12) 0.3531(9) -0.0467(5) 0.048(4) Uani 1 1 d .
H8C H 0.1818 0.3584 -0.0895 0.072 Uiso 1 1 calc R
H8D H 0.1721 0.3928 -0.0188 0.072 Uiso 1 1 calc R
H8E H 0.1670 0.2902 -0.0471 0.072 Uiso 1 1 calc R
C9 C 0.7181(10) 0.3956(7) -0.0977(5) 0.017(2) Uani 1 1 d U
C10 C 0.8541(11) 0.4451(7) -0.1088(5) 0.025(3) Uani 1 1 d .
H10 H 0.9509 0.4556 -0.0808 0.030 Uiso 1 1 calc R
C11 C 0.8432(12) 0.4784(7) -0.1618(5) 0.026(3) Uani 1 1 d .
H11 H 0.9341 0.5103 -0.1697 0.032 Uiso 1 1 calc R
C12 C 0.5641(11) 0.4175(7) -0.1923(5) 0.024(3) Uani 1 1 d .
H12 H 0.4674 0.4092 -0.2196 0.029 Uiso 1 1 calc R
C13 C 0.5734(11) 0.3816(7) -0.1396(5) 0.023(3) Uani 1 1 d .
H13 H 0.4826 0.3483 -0.1324 0.028 Uiso 1 1 calc R
C14 C 0.3096(11) 0.4960(7) 0.2601(5) 0.016(2) Uani 1 1 d .
C15 C 0.6997(10) 0.4655(7) -0.2038(5) 0.015(2) Uani 1 1 d .
C16 C -0.1111(10) -0.4616(6) 0.3559(4) 0.013(2) Uani 1 1 d .
C17 C 0.2045(12) 0.2301(8) 0.2897(5) 0.028(3) Uani 1 1 d .
C18 C 0.2528(10) 0.1446(7) 0.2713(5) 0.015(2) Uani 1 1 d .
C19 C 0.3738(10) 0.1452(7) 0.2419(4) 0.021(2) Uani 1 1 d .
H19 H 0.4280 0.1985 0.2338 0.025 Uiso 1 1 calc R
C20 C 0.4100(11) 0.0639(7) 0.2253(5) 0.020(2) Uani 1 1 d .
H20 H 0.4896 0.0633 0.2052 0.024 Uiso 1 1 calc R
C21 C 0.3344(11) -0.0161(7) 0.2369(5) 0.022(2) Uani 1 1 d U
C22 C 0.2157(10) -0.0146(7) 0.2672(4) 0.015(2) Uani 1 1 d .
C23 C 0.1735(10) 0.0644(7) 0.2840(4) 0.017(2) Uani 1 1 d .
H23 H 0.0931 0.0644 0.3037 0.021 Uiso 1 1 calc R
C24 C 0.4850(12) -0.1062(8) 0.1923(6) 0.047(4) Uani 1 1 d .
H24A H 0.4510 -0.1008 0.1498 0.070 Uiso 1 1 calc R
H24B H 0.5012 -0.1653 0.1895 0.070 Uiso 1 1 calc R
H24C H 0.5810 -0.0579 0.2154 0.070 Uiso 1 1 calc R
C25 C -0.0544(11) -0.2485(7) 0.2630(5) 0.022(3) Uani 1 1 d .
C26 C 0.0441(12) -0.3009(8) 0.2621(5) 0.034(3) Uani 1 1 d .
H26 H 0.1214 -0.2912 0.2407 0.040 Uiso 1 1 calc R
C27 C 0.0268(11) -0.3682(7) 0.2932(5) 0.022(2) Uani 1 1 d U
H27 H 0.0971 -0.4020 0.2948 0.026 Uiso 1 1 calc R
C28 C -0.0933(10) -0.3873(7) 0.3226(4) 0.014(2) Uani 1 1 d .
C29 C -0.1945(10) -0.3319(6) 0.3222(4) 0.013(2) Uani 1 1 d U
H29 H -0.2738 -0.3419 0.3426 0.016 Uiso 1 1 calc R
C30 C -0.1755(10) -0.2644(6) 0.2922(4) 0.014(2) Uani 1 1 d .
H30 H -0.2431 -0.2289 0.2911 0.017 Uiso 1 1 calc R
C31 C 0.7054(11) 0.2459(7) 0.3557(5) 0.020(2) Uani 1 1 d .
C32 C 0.6725(11) 0.1511(8) 0.3694(5) 0.023(3) Uani 1 1 d .
C33 C 0.7550(13) 0.0906(7) 0.3506(5) 0.032(3) Uani 1 1 d .
H33 H 0.8355 0.1092 0.3322 0.039 Uiso 1 1 calc R
C34 C 0.7174(12) 0.0016(7) 0.3593(5) 0.031(3) Uani 1 1 d .
H34 H 0.7709 -0.0397 0.3468 0.037 Uiso 1 1 calc R
C35 C 0.5960(11) -0.0217(7) 0.3876(5) 0.020(2) Uani 1 1 d .
C36 C 0.5163(11) 0.0399(7) 0.4063(4) 0.022(3) Uani 1 1 d .
H36 H 0.4370 0.0229 0.4257 0.026 Uiso 1 1 calc R
C37 C 0.5538(11) 0.1254(7) 0.3964(5) 0.023(3) Uani 1 1 d .
H37 H 0.4984 0.1659 0.4080 0.028 Uiso 1 1 calc R
C38 C 0.7611(11) -0.1694(7) 0.4791(5) 0.021(2) Uani 1 1 d U
C39 C 0.9071(13) -0.1566(8) 0.4643(6) 0.033(3) Uani 1 1 d .
C40 C 0.9490(11) -0.2727(7) 0.5165(4) 0.021(3) Uani 1 1 d .
H40 H 1.0109 -0.3081 0.5287 0.026 Uiso 1 1 calc R
C41 C 0.8051(11) -0.2846(7) 0.5303(4) 0.017(2) Uani 1 1 d .
C42 C 0.7114(11) -0.2318(7) 0.5105(5) 0.020(2) Uani 1 1 d .
H42 H 0.6146 -0.2397 0.5189 0.024 Uiso 1 1 calc R
C43 C 0.2498(11) 0.3475(7) 0.4322(5) 0.019(2) Uani 1 1 d .
C44 C 1.0985(14) -0.0714(10) 0.4239(6) 0.075(5) Uani 1 1 d .
H44A H 1.1064 -0.1253 0.3953 0.112 Uiso 1 1 calc R
H44B H 1.1757 -0.0547 0.4643 0.112 Uiso 1 1 calc R
H44C H 1.1154 -0.0211 0.4051 0.112 Uiso 1 1 calc R
C74 C 1.0005(11) -0.2090(7) 0.4851(5) 0.022(3) Uani 1 1 d .
H74 H 1.0983 -0.2006 0.4776 0.027 Uiso 1 1 calc R
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'
Dy Dy -0.1892 4.4098 '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'
H H 0.0000 0.0000 '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
O3 Dy1 O4 78.0(2) 1_665 .
O3 Dy1 O7 94.6(2) 1_665 .
O4 Dy1 O7 77.1(2) . .
O3 Dy1 O5 152.2(2) 1_665 .
O4 Dy1 O5 77.5(2) . .
O7 Dy1 O5 92.5(2) . .
O3 Dy1 O2 83.5(2) 1_665 .
O4 Dy1 O2 75.1(2) . .
O7 Dy1 O2 151.9(2) . .
O5 Dy1 O2 77.7(2) . .
O3 Dy1 O28 135.6(2) 1_665 .
O4 Dy1 O28 140.5(3) . .
O7 Dy1 O28 79.5(2) . .
O5 Dy1 O28 72.2(2) . .
O2 Dy1 O28 120.9(2) . .
O3 Dy1 O1 78.6(2) 1_665 .
O4 Dy1 O1 141.4(2) . .
O7 Dy1 O1 135.2(2) . .
O5 Dy1 O1 114.0(2) . .
O2 Dy1 O1 72.1(2) . .
O28 Dy1 O1 75.7(2) . .
O3 Dy1 O8 71.2(3) 1_665 .
O4 Dy1 O8 130.5(2) . .
O7 Dy1 O8 68.1(2) . .
O5 Dy1 O8 135.9(3) . .
O2 Dy1 O8 135.7(3) . .
O28 Dy1 O8 65.7(3) . .
O1 Dy1 O8 67.8(3) . .
O17 Dy2 O27 99.9(2) . .
O17 Dy2 O9 170.6(2) . 1_455
O27 Dy2 O9 87.5(2) . 1_455
O17 Dy2 O11 87.2(2) . 1_455
O27 Dy2 O11 146.2(2) . 1_455
O9 Dy2 O11 83.4(2) 1_455 1_455
O17 Dy2 O10 79.6(2) . 1_565
O27 Dy2 O10 73.6(2) . 1_565
O9 Dy2 O10 97.0(2) 1_455 1_565
O11 Dy2 O10 75.4(2) 1_455 1_565
O17 Dy2 O18 114.4(2) . .
O27 Dy2 O18 76.3(2) . .
O9 Dy2 O18 72.9(2) 1_455 .
O11 Dy2 O18 130.6(2) 1_455 .
O10 Dy2 O18 148.6(2) 1_565 .
O17 Dy2 O12 83.8(3) . .
O27 Dy2 O12 144.2(2) . .
O9 Dy2 O12 93.7(3) 1_455 .
O11 Dy2 O12 69.1(2) 1_455 .
O10 Dy2 O12 141.3(3) 1_565 .
O18 Dy2 O12 70.0(3) . .
O17 Dy2 O5 67.5(2) . .
O27 Dy2 O5 74.9(2) . .
O9 Dy2 O5 120.6(2) 1_455 .
O11 Dy2 O5 136.9(2) 1_455 .
O10 Dy2 O5 129.0(2) 1_565 .
O18 Dy2 O5 48.0(2) . .
O12 Dy2 O5 73.8(2) . .
O21 S1 O22 118.8(5) . .
O21 S1 O20 108.9(4) . .
O22 S1 O20 108.8(4) . .
O21 S1 C25 111.2(5) . .
O22 S1 C25 110.6(5) . .
O20 S1 C25 96.2(4) . .
O24 S2 O23 119.8(4) . .
O24 S2 O25 108.6(4) . .
O23 S2 O25 107.0(4) . .
O24 S2 C35 111.7(5) . .
O23 S2 C35 109.0(4) . .
O25 S2 C35 98.5(5) . .
O16 S3 O15 119.2(5) . .
O16 S3 O14 108.1(4) . .
O15 S3 O14 108.5(4) . .
O16 S3 C9 110.0(4) . .
O15 S3 C9 110.6(5) . .
O14 S3 C9 98.4(4) . .
C14 O2 Dy1 134.3(7) . .
C16 O3 Dy1 148.7(6) . 1_445
C1 O4 Dy1 148.2(6) . .
C17 O5 Dy1 136.1(7) . .
C17 O5 Dy2 83.3(6) . .
Dy1 O5 Dy2 115.7(2) . .
C31 O7 Dy1 143.7(7) . .
C31 O9 Dy2 155.0(7) . 1_655
C16 O10 Dy2 127.6(6) . 1_545
C1 O11 Dy2 140.8(6) . 1_655
C5 O13 C8 116.2(8) . .
C6 O14 S3 118.6(6) . .
C14 O17 Dy2 154.8(6) . .
C17 O18 Dy2 105.8(7) . .
C21 O19 C24 118.3(8) . .
C22 O20 S1 116.1(6) . .
C38 O25 S2 120.9(6) . .
C39 O26 C44 117.2(10) . .
C43 O27 Dy2 133.1(6) . .
C43 O28 Dy1 138.2(6) . .
O4 C1 O11 122.9(9) . .
O4 C1 C2 120.3(8) . .
O11 C1 C2 116.8(8) . .
C7 C2 C3 119.5(9) . .
C7 C2 C1 121.7(9) . .
C3 C2 C1 118.8(8) . .
C4 C3 C2 120.3(9) . .
C3 C4 C5 120.6(9) . .
O13 C5 C4 126.7(9) . .
O13 C5 C6 114.3(9) . .
C4 C5 C6 118.9(9) . .
O14 C6 C7 121.2(9) . .
O14 C6 C5 119.2(9) . .
C7 C6 C5 119.6(9) . .
C2 C7 C6 121.1(9) . .
C10 C9 C13 119.7(10) . .
C10 C9 S3 120.0(8) . .
C13 C9 S3 120.3(8) . .
C11 C10 C9 119.2(9) . .
C10 C11 C15 121.7(10) . .
C15 C12 C13 119.7(9) . .
C9 C13 C12 120.4(9) . .
O2 C14 O17 124.6(10) . .
O2 C14 C15 118.1(8) . 2_665
O17 C14 C15 117.3(8) . 2_665
C12 C15 C11 119.2(10) . .
C12 C15 C14 119.9(9) . 2_665
C11 C15 C14 120.9(9) . 2_665
O3 C16 O10 125.1(9) . .
O3 C16 C28 116.9(8) . .
O10 C16 C28 118.1(8) . .
O5 C17 O18 121.9(9) . .
O5 C17 C18 121.3(9) . .
O18 C17 C18 116.7(10) . .
C19 C18 C23 120.7(9) . .
C19 C18 C17 120.7(9) . .
C23 C18 C17 118.6(8) . .
C20 C19 C18 117.6(9) . .
C21 C20 C19 123.2(9) . .
C20 C21 O19 126.8(8) . .
C20 C21 C22 118.1(9) . .
O19 C21 C22 115.0(9) . .
C23 C22 O20 119.4(8) . .
C23 C22 C21 121.0(9) . .
O20 C22 C21 119.6(8) . .
C22 C23 C18 119.3(8) . .
C26 C25 C30 121.7(10) . .
C26 C25 S1 119.6(8) . .
C30 C25 S1 118.7(7) . .
C25 C26 C27 118.7(9) . .
C26 C27 C28 121.6(9) . .
C27 C28 C29 118.2(9) . .
C27 C28 C16 120.9(8) . .
C29 C28 C16 120.9(8) . .
C30 C29 C28 119.9(8) . .
C29 C30 C25 119.8(8) . .
O7 C31 O9 126.9(10) . .
O7 C31 C32 116.0(9) . .
O9 C31 C32 117.0(8) . .
C37 C32 C33 120.9(11) . .
C37 C32 C31 118.1(9) . .
C33 C32 C31 120.8(9) . .
C32 C33 C34 120.6(10) . .
C35 C34 C33 116.7(9) . .
C36 C35 C34 121.6(10) . .
C36 C35 S2 121.0(7) . .
C34 C35 S2 117.4(7) . .
C37 C36 C35 120.4(9) . .
C32 C37 C36 119.8(9) . .
C42 C38 O25 120.4(8) . .
C42 C38 C39 121.3(9) . .
O25 C38 C39 117.8(10) . .
O26 C39 C74 126.2(9) . .
O26 C39 C38 116.2(10) . .
C74 C39 C38 117.5(10) . .
C74 C40 C41 120.8(9) . .
C40 C41 C42 118.9(9) . .
C40 C41 C43 122.5(9) . 2_656
C42 C41 C43 118.5(8) . 2_656
C38 C42 C41 120.5(9) . .
O28 C43 O27 124.0(9) . .
O28 C43 C41 118.0(9) . 2_656
O27 C43 C41 118.0(8) . 2_656
C40 C74 C39 120.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.284(6) 1_665
Dy1 O4 2.307(6) .
Dy1 O7 2.323(6) .
Dy1 O5 2.358(7) .
Dy1 O2 2.360(6) .
Dy1 O28 2.368(6) .
Dy1 O1 2.381(6) .
Dy1 O8 2.520(8) .
Dy2 O17 2.259(6) .
Dy2 O27 2.273(7) .
Dy2 O9 2.310(7) 1_455
Dy2 O11 2.321(6) 1_455
Dy2 O10 2.362(6) 1_565
Dy2 O18 2.411(7) .
Dy2 O12 2.425(7) .
Dy2 O5 2.906(6) .
S1 O21 1.415(7) .
S1 O22 1.442(7) .
S1 O20 1.605(7) .
S1 C25 1.749(11) .
S2 O24 1.415(6) .
S2 O23 1.432(6) .
S2 O25 1.599(8) .
S2 C35 1.766(10) .
S3 O16 1.431(7) .
S3 O15 1.435(7) .
S3 O14 1.599(6) .
S3 C9 1.739(10) .
O2 C14 1.247(10) .
O3 C16 1.244(10) .
O3 Dy1 2.284(6) 1_445
O4 C1 1.258(10) .
O5 C17 1.242(13) .
O7 C31 1.225(10) .
O9 C31 1.272(11) .
O9 Dy2 2.310(7) 1_655
O10 C16 1.274(10) .
O10 Dy2 2.362(6) 1_545
O11 C1 1.276(9) .
O11 Dy2 2.321(6) 1_655
O13 C5 1.365(11) .
O13 C8 1.428(11) .
O14 C6 1.390(10) .
O17 C14 1.258(10) .
O18 C17 1.283(11) .
O19 C21 1.377(11) .
O19 C24 1.421(10) .
O20 C22 1.390(11) .
O25 C38 1.400(11) .
O26 C39 1.352(13) .
O26 C44 1.432(12) .
O27 C43 1.293(11) .
O28 C43 1.235(10) .
C1 C2 1.482(12) .
C2 C7 1.349(12) .
C2 C3 1.430(11) .
C3 C4 1.353(13) .
C4 C5 1.402(13) .
C5 C6 1.410(13) .
C6 C7 1.394(13) .
C9 C10 1.394(12) .
C9 C13 1.397(13) .
C10 C11 1.382(13) .
C11 C15 1.392(13) .
C12 C15 1.387(12) .
C12 C13 1.399(13) .
C14 C15 1.496(13) 2_665
C15 C14 1.496(13) 2_665
C16 C28 1.499(13) .
C17 C18 1.506(13) .
C18 C19 1.397(11) .
C18 C23 1.398(13) .
C19 C20 1.379(12) .
C20 C21 1.373(14) .
C21 C22 1.394(11) .
C22 C23 1.377(12) .
C25 C26 1.364(13) .
C25 C30 1.393(12) .
C26 C27 1.372(14) .
C27 C28 1.393(11) .
C28 C29 1.419(12) .
C29 C30 1.358(12) .
C31 C32 1.542(14) .
C32 C37 1.363(12) .
C32 C33 1.395(12) .
C33 C34 1.408(14) .
C34 C35 1.396(12) .
C35 C36 1.388(12) .
C36 C37 1.369(14) .
C38 C42 1.358(13) .
C38 C39 1.422(13) .
C39 C74 1.406(15) .
C40 C74 1.376(13) .
C40 C41 1.394(12) .
C41 C42 1.406(12) .
C41 C43 1.478(13) 2_656
C43 C41 1.478(13) 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.000 501 149 ' '
2 0.000 0.500 0.500 14 9 ' '
3 0.282 0.678 0.440 30 13 ' '
4 0.717 0.321 0.560 30 12 ' '
