#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:37:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022337.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_7022337
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 H36 Gd2 O27 S3'
_chemical_formula_weight         1419.42
_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                102.154(4)
_cell_angle_beta                 101.481(3)
_cell_angle_gamma                104.445(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2654(3)
_cell_length_b                   15.6423(7)
_cell_length_c                   22.2867(10)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2228
_cell_measurement_theta_min      2.4378
_cell_volume                     2947.9(2)
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18350
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.6436
_exptl_absorpt_correction_T_min  0.6436
_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    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_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         2.184
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+32.9038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                8034
_reflns_number_total             10290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           3
_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_sg_symbol_H-M      P-1
_cod_database_code               7022337
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
Gd1 Gd 0.96946(5) 0.58785(3) 0.14350(2) 0.02024(13) Uani 1 1 d .
Gd2 Gd 0.48586(5) 0.63989(3) 0.19773(2) 0.02233(14) Uani 1 1 d .
C1 C 0.6115(10) 0.4624(6) 0.1463(4) 0.022(2) Uani 1 1 d .
C2 C 0.5919(10) 0.3867(6) 0.1792(5) 0.027(2) Uani 1 1 d .
C3 C 0.6922(11) 0.3345(7) 0.1797(5) 0.036(3) Uani 1 1 d .
H3 H 0.7726 0.3467 0.1605 0.043 Uiso 1 1 calc R
C4 C 0.6729(12) 0.2641(7) 0.2087(6) 0.038(3) Uani 1 1 d .
H4 H 0.7391 0.2281 0.2085 0.046 Uiso 1 1 calc R
C5 C 0.5541(12) 0.2475(7) 0.2381(5) 0.036(3) Uani 1 1 d .
C6 C 0.4558(14) 0.3007(8) 0.2393(7) 0.051(3) Uani 1 1 d .
H6 H 0.3776 0.2902 0.2598 0.062 Uiso 1 1 calc R
C7 C 0.4764(13) 0.3702(8) 0.2092(6) 0.043(3) Uani 1 1 d .
H7 H 0.4105 0.4064 0.2093 0.052 Uiso 1 1 calc R
C8 C 0.2865(12) 0.0152(6) 0.2341(5) 0.031(2) Uani 1 1 d .
C9 C 0.3262(11) -0.0628(6) 0.2171(5) 0.030(2) Uani 1 1 d .
H9 H 0.4065 -0.0623 0.1978 0.036 Uiso 1 1 calc R
C10 C 0.2463(10) -0.1438(6) 0.2285(5) 0.026(2) Uani 1 1 d .
C11 C 0.1276(11) -0.1429(7) 0.2578(5) 0.034(2) Uani 1 1 d .
H11 H 0.0748 -0.1960 0.2662 0.041 Uiso 1 1 calc R
C12 C 0.0868(11) -0.0627(7) 0.2746(5) 0.038(3) Uani 1 1 d .
H12 H 0.0061 -0.0628 0.2936 0.046 Uiso 1 1 calc R
C13 C 0.1656(12) 0.0163(7) 0.2631(5) 0.034(2) Uani 1 1 d .
C14 C 0.0180(16) 0.1074(10) 0.3076(8) 0.076(5) Uani 1 1 d .
H14A H -0.0822 0.0736 0.2792 0.114 Uiso 1 1 calc R
H14B H 0.0243 0.1709 0.3218 0.114 Uiso 1 1 calc R
H14C H 0.0336 0.0831 0.3437 0.114 Uiso 1 1 calc R
C15 C 0.2943(11) -0.2269(7) 0.2111(5) 0.029(2) Uani 1 1 d .
C16 C 0.8292(12) 0.6236(7) 0.2764(4) 0.028(2) Uani 1 1 d .
C17 C 0.9113(11) 0.6245(7) 0.3417(4) 0.027(2) Uani 1 1 d .
C18 C 1.0714(11) 0.6492(7) 0.3613(5) 0.038(3) Uani 1 1 d .
H18 H 1.1290 0.6659 0.3336 0.046 Uiso 1 1 calc R
C19 C 1.1459(12) 0.6493(9) 0.4212(5) 0.046(3) Uani 1 1 d .
H19 H 1.2533 0.6669 0.4335 0.055 Uiso 1 1 calc R
C20 C 1.0639(13) 0.6238(8) 0.4638(5) 0.041(3) Uani 1 1 d .
C21 C 0.9040(12) 0.6013(7) 0.4442(5) 0.033(2) Uani 1 1 d .
C22 C 0.8261(11) 0.6013(7) 0.3848(5) 0.032(2) Uani 1 1 d .
H22 H 0.7189 0.5862 0.3733 0.038 Uiso 1 1 calc R
C23 C 1.2886(16) 0.6487(12) 0.5471(7) 0.085(5) Uani 1 1 d .
H23A H 1.3269 0.6053 0.5229 0.127 Uiso 1 1 calc R
H23B H 1.3166 0.6498 0.5912 0.127 Uiso 1 1 calc R
H23C H 1.3329 0.7087 0.5426 0.127 Uiso 1 1 calc R
C24 C 0.7849(12) 0.6049(8) 0.5990(5) 0.035(3) Uani 1 1 d .
C25 C 0.9252(13) 0.6198(8) 0.6389(5) 0.044(3) Uani 1 1 d .
H25 H 1.0144 0.6541 0.6317 0.052 Uiso 1 1 calc R
C26 C 0.9342(12) 0.5830(8) 0.6906(5) 0.040(3) Uani 1 1 d .
H26 H 1.0299 0.5913 0.7178 0.047 Uiso 1 1 calc R
C27 C 0.8000(10) 0.5341(7) 0.7014(4) 0.025(2) Uani 1 1 d .
C28 C 0.6598(12) 0.5204(8) 0.6609(5) 0.041(3) Uani 1 1 d .
H28 H 0.5698 0.4873 0.6683 0.049 Uiso 1 1 calc R
C29 C 0.6515(13) 0.5554(9) 0.6094(5) 0.050(3) Uani 1 1 d .
H29 H 0.5561 0.5457 0.5815 0.060 Uiso 1 1 calc R
C30 C 0.8110(11) 0.4958(6) 0.7589(5) 0.025(2) Uani 1 1 d .
C31 C 0.2504(11) 0.6546(7) 0.0700(4) 0.027(2) Uani 1 1 d .
C32 C 0.3080(10) 0.7176(6) 0.0325(5) 0.025(2) Uani 1 1 d .
C33 C 0.4484(11) 0.7264(8) 0.0188(5) 0.035(3) Uani 1 1 d .
H33 H 0.5089 0.6912 0.0323 0.043 Uiso 1 1 calc R
C34 C 0.5009(12) 0.7874(9) -0.0153(5) 0.043(3) Uani 1 1 d .
H34 H 0.5945 0.7916 -0.0256 0.051 Uiso 1 1 calc R
C35 C 0.4139(14) 0.8410(8) -0.0334(5) 0.046(3) Uani 1 1 d .
C36 C 0.6035(17) 0.9221(12) -0.0762(7) 0.092(6) Uani 1 1 d .
H36A H 0.6102 0.8665 -0.1020 0.138 Uiso 1 1 calc R
H36B H 0.6810 0.9412 -0.0363 0.138 Uiso 1 1 calc R
H36C H 0.6201 0.9692 -0.0978 0.138 Uiso 1 1 calc R
C37 C 0.2714(13) 0.8318(7) -0.0186(5) 0.040(3) Uani 1 1 d .
C38 C 0.2186(12) 0.7704(7) 0.0127(5) 0.034(2) Uani 1 1 d .
H38 H 0.1224 0.7638 0.0209 0.040 Uiso 1 1 calc R
C39 C 0.1038(13) 0.9793(7) -0.1105(5) 0.036(3) Uani 1 1 d .
C40 C 0.2210(14) 1.0040(8) -0.1395(6) 0.046(3) Uani 1 1 d .
H40 H 0.2743 0.9634 -0.1523 0.055 Uiso 1 1 calc R
C41 C 0.2567(12) 1.0911(8) -0.1488(6) 0.040(3) Uani 1 1 d .
H41 H 0.3380 1.1097 -0.1664 0.048 Uiso 1 1 calc R
C42 C 0.1762(10) 1.1495(6) -0.1328(5) 0.024(2) Uani 1 1 d .
C43 C 0.0578(12) 1.1241(7) -0.1028(5) 0.036(3) Uani 1 1 d .
H43 H 0.0037 1.1645 -0.0906 0.043 Uiso 1 1 calc R
C44 C 0.0230(12) 1.0385(7) -0.0919(5) 0.037(3) Uani 1 1 d .
H44 H -0.0545 1.0209 -0.0721 0.044 Uiso 1 1 calc R
C45 C 0.2086(10) 1.2434(7) -0.1445(4) 0.026(2) Uani 1 1 d .
O1 O 0.7296(7) 0.4829(5) 0.1276(4) 0.0373(18) Uani 1 1 d .
O2 O 0.5057(7) 0.4997(4) 0.1387(3) 0.0269(15) Uani 1 1 d .
O3 O 0.6369(10) 0.1085(6) 0.2632(6) 0.075(3) Uani 1 1 d .
O4 O 0.4978(12) 0.1818(6) 0.3316(4) 0.071(3) Uani 1 1 d .
O5 O 0.3643(8) 0.0954(5) 0.2208(4) 0.0411(19) Uani 1 1 d .
O6 O 0.1348(10) 0.0990(5) 0.2750(5) 0.059(2) Uani 1 1 d .
O7 O 0.2091(8) -0.3054(4) 0.2099(4) 0.0390(18) Uani 1 1 d .
O8 O 0.4237(8) -0.2189(5) 0.1991(4) 0.0423(19) Uani 1 1 d .
O9 O 0.9104(8) 0.6393(5) 0.2384(3) 0.0354(17) Uani 1 1 d .
O10 O 0.6850(8) 0.6102(5) 0.2648(3) 0.0387(18) Uani 1 1 d .
O11 O 1.1243(10) 0.6226(7) 0.5243(4) 0.059(2) Uani 1 1 d .
O12 O 0.8917(11) 0.7366(6) 0.5481(4) 0.059(2) Uani 1 1 d .
O13 O 0.8181(10) 0.5732(6) 0.4862(4) 0.050(2) Uani 1 1 d .
O14 O 0.6177(12) 0.6445(9) 0.5053(5) 0.089(4) Uani 1 1 d .
O15 O 0.6853(8) 0.4627(5) 0.7708(4) 0.0377(18) Uani 1 1 d .
O16 O 0.9396(8) 0.4987(5) 0.7899(3) 0.0335(17) Uani 1 1 d .
O17 O 0.3424(9) 0.6148(5) 0.0954(3) 0.0386(18) Uani 1 1 d .
O18 O 0.1181(8) 0.6458(6) 0.0766(4) 0.048(2) Uani 1 1 d .
O19 O 0.4536(11) 0.9062(6) -0.0649(4) 0.070(3) Uani 1 1 d .
O20 O 0.0880(10) 0.8036(5) -0.1441(4) 0.051(2) Uani 1 1 d .
O21 O 0.1902(11) 0.8945(6) -0.0317(4) 0.057(2) Uani 1 1 d .
O22 O -0.0862(11) 0.8495(6) -0.0827(5) 0.072(3) Uani 1 1 d .
O23 O 0.3091(8) 1.2629(5) -0.1745(4) 0.041(2) Uani 1 1 d .
O24 O 0.1322(8) 1.2934(5) -0.1268(3) 0.0363(17) Uani 1 1 d .
O25 O 0.5497(11) 0.7327(8) 0.3063(5) 0.075(3) Uani 1 1 d .
H25A H 0.6386 0.7919 0.3190 0.113 Uiso 1 1 d R
H25B H 0.4655 0.7567 0.3211 0.113 Uiso 1 1 d R
O26 O 1.0008(9) 0.4506(5) 0.0770(4) 0.051(2) Uani 1 1 d .
H26A H 0.9467 0.4026 0.0839 0.077 Uiso 1 1 d R
H26B H 0.9701 0.4486 0.0378 0.077 Uiso 1 1 d R
O27 O 0.8163(11) 0.5516(6) 0.0291(4) 0.061(2) Uani 1 1 d .
H27A H 0.7159 0.5323 0.0252 0.091 Uiso 1 1 d R
H27B H 0.8354 0.6011 0.0154 0.091 Uiso 1 1 d R
S1 S 0.7745(4) 0.6507(2) 0.53249(14) 0.0493(8) Uani 1 1 d .
S2 S 0.5246(3) 0.15572(19) 0.27132(15) 0.0457(8) Uani 1 1 d .
S3 S 0.0601(4) 0.8697(2) -0.09722(16) 0.0433(7) 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 0.0033 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'
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'
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
O1 Gd1 O9 78.7(3) . .
O1 Gd1 O24 94.2(3) . 2_675
O9 Gd1 O24 76.7(2) . 2_675
O1 Gd1 O16 84.3(2) . 2_766
O9 Gd1 O16 75.4(3) . 2_766
O24 Gd1 O16 151.8(3) 2_675 2_766
O1 Gd1 O18 135.7(3) . 1_655
O9 Gd1 O18 139.6(3) . 1_655
O24 Gd1 O18 79.8(3) 2_675 1_655
O16 Gd1 O18 120.3(3) 2_766 1_655
O1 Gd1 O7 152.5(3) . 1_665
O9 Gd1 O7 76.7(3) . 1_665
O24 Gd1 O7 91.9(2) 2_675 1_665
O16 Gd1 O7 77.8(2) 2_766 1_665
O18 Gd1 O7 71.8(3) 1_655 1_665
O1 Gd1 O26 79.6(3) . .
O9 Gd1 O26 141.3(3) . .
O24 Gd1 O26 136.7(3) 2_675 .
O16 Gd1 O26 70.9(3) 2_766 .
O18 Gd1 O26 75.8(3) 1_655 .
O7 Gd1 O26 113.1(3) 1_665 .
O1 Gd1 O27 70.6(3) . .
O9 Gd1 O27 131.2(3) . .
O24 Gd1 O27 68.9(3) 2_675 .
O16 Gd1 O27 135.3(3) 2_766 .
O18 Gd1 O27 66.2(3) 1_655 .
O7 Gd1 O27 136.1(3) 1_665 .
O26 Gd1 O27 68.6(3) . .
O15 Gd2 O17 98.7(3) 2_666 .
O15 Gd2 O23 170.9(2) 2_666 2_675
O17 Gd2 O23 88.3(3) . 2_675
O15 Gd2 O10 87.7(3) 2_666 .
O17 Gd2 O10 147.2(3) . .
O23 Gd2 O10 83.3(3) 2_675 .
O15 Gd2 O2 80.0(2) 2_666 .
O17 Gd2 O2 74.3(2) . .
O23 Gd2 O2 96.6(2) 2_675 .
O10 Gd2 O2 75.3(2) . .
O15 Gd2 O8 113.4(2) 2_666 1_565
O17 Gd2 O8 76.3(3) . 1_565
O23 Gd2 O8 73.7(2) 2_675 1_565
O10 Gd2 O8 130.4(3) . 1_565
O2 Gd2 O8 149.2(3) . 1_565
O15 Gd2 O25 84.5(3) 2_666 .
O17 Gd2 O25 144.7(3) . .
O23 Gd2 O25 93.1(3) 2_675 .
O10 Gd2 O25 67.7(3) . .
O2 Gd2 O25 140.3(3) . .
O8 Gd2 O25 70.3(3) 1_565 .
O15 Gd2 O7 67.2(2) 2_666 1_565
O17 Gd2 O7 74.3(2) . 1_565
O23 Gd2 O7 120.6(2) 2_675 1_565
O10 Gd2 O7 136.5(2) . 1_565
O2 Gd2 O7 129.7(2) . 1_565
O8 Gd2 O7 47.2(2) 1_565 1_565
O25 Gd2 O7 74.7(3) . 1_565
O1 C1 O2 124.1(9) . .
O1 C1 C2 117.9(9) . .
O2 C1 C2 118.1(8) . .
C7 C2 C3 119.8(9) . .
C7 C2 C1 120.4(9) . .
C3 C2 C1 119.8(9) . .
C2 C3 C4 119.9(9) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.5(10) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 121.0(10) . .
C6 C5 S2 119.5(8) . .
C4 C5 S2 119.4(8) . .
C5 C6 C7 118.3(11) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C2 C7 C6 121.3(10) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C9 C8 C13 121.2(9) . .
C9 C8 O5 119.8(9) . .
C13 C8 O5 119.0(9) . .
C8 C9 C10 120.1(10) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 119.0(9) . .
C11 C10 C15 121.8(9) . .
C9 C10 C15 119.1(9) . .
C10 C11 C12 120.4(10) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 120.2(10) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 O6 126.5(10) . .
C12 C13 C8 119.1(9) . .
O6 C13 C8 114.4(9) . .
O6 C14 H14A 109.5 . .
O6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O8 C15 O7 120.1(9) . .
O8 C15 C10 118.9(8) . .
O7 C15 C10 121.0(9) . .
O9 C16 O10 125.6(9) . .
O9 C16 C17 117.3(9) . .
O10 C16 C17 117.0(9) . .
C18 C17 C22 118.8(9) . .
C18 C17 C16 121.1(9) . .
C22 C17 C16 120.0(9) . .
C19 C18 C17 120.8(11) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 121.4(10) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
O11 C20 C21 115.9(10) . .
O11 C20 C19 126.7(10) . .
C21 C20 C19 117.3(9) . .
C22 C21 C20 122.7(10) . .
C22 C21 O13 119.0(9) . .
C20 C21 O13 118.2(9) . .
C21 C22 C17 119.0(9) . .
C21 C22 H22 120.5 . .
C17 C22 H22 120.5 . .
O11 C23 H23A 109.5 . .
O11 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O11 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C29 121.2(9) . .
C25 C24 S1 119.0(8) . .
C29 C24 S1 119.8(8) . .
C24 C25 C26 119.2(10) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 119.5(10) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C28 C27 C26 120.2(9) . .
C28 C27 C30 120.6(9) . .
C26 C27 C30 119.1(8) . .
C27 C28 C29 120.0(10) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C24 119.7(10) . .
C28 C29 H29 120.2 . .
C24 C29 H29 120.2 . .
O16 C30 O15 124.9(9) . .
O16 C30 C27 119.1(8) . .
O15 C30 C27 116.0(9) . .
O18 C31 O17 123.7(9) . .
O18 C31 C32 118.1(9) . .
O17 C31 C32 118.2(9) . .
C33 C32 C38 119.6(9) . .
C33 C32 C31 121.9(9) . .
C38 C32 C31 118.4(9) . .
C32 C33 C34 120.7(10) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 119.5(10) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.3 . .
C34 C35 O19 125.8(11) . .
C34 C35 C37 119.1(10) . .
O19 C35 C37 115.1(12) . .
O19 C36 H36A 109.5 . .
O19 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O19 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C35 121.2(11) . .
C38 C37 O21 120.2(10) . .
C35 C37 O21 118.4(10) . .
C37 C38 C32 119.8(10) . .
C37 C38 H38 120.1 . .
C32 C38 H38 120.1 . .
C44 C39 C40 121.5(9) . .
C44 C39 S3 120.1(8) . .
C40 C39 S3 118.4(8) . .
C39 C40 C41 118.1(10) . .
C39 C40 H40 121.0 . .
C41 C40 H40 121.0 . .
C42 C41 C40 121.7(10) . .
C42 C41 H41 119.2 . .
C40 C41 H41 119.2 . .
C41 C42 C43 119.8(9) . .
C41 C42 C45 122.8(9) . .
C43 C42 C45 117.3(9) . .
C44 C43 C42 119.3(10) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C39 C44 C43 119.6(9) . .
C39 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
O24 C45 O23 125.0(9) . .
O24 C45 C42 118.6(8) . .
O23 C45 C42 116.3(9) . .
C1 O1 Gd1 147.0(7) . .
C1 O2 Gd2 131.0(6) . .
C8 O5 S2 115.7(6) . .
C13 O6 C14 117.8(10) . .
C15 O7 Gd1 136.2(7) . 1_445
C15 O7 Gd2 83.1(6) . 1_545
Gd1 O7 Gd2 115.2(3) 1_445 1_545
C15 O8 Gd2 108.7(6) . 1_545
C16 O9 Gd1 148.5(7) . .
C16 O10 Gd2 140.5(6) . .
C20 O11 C23 117.6(10) . .
C21 O13 S1 117.4(7) . .
C30 O15 Gd2 155.2(7) . 2_666
C30 O16 Gd1 134.8(6) . 2_766
C31 O17 Gd2 133.1(6) . .
C31 O18 Gd1 137.5(7) . 1_455
C35 O19 C36 116.3(12) . .
C37 O21 S3 120.8(7) . .
C45 O23 Gd2 154.8(7) . 2_675
C45 O24 Gd1 146.3(6) . 2_675
Gd2 O25 H25A 116.5 . .
Gd2 O25 H25B 117.7 . .
H25A O25 H25B 100.8 . .
Gd1 O26 H26A 109.6 . .
Gd1 O26 H26B 109.2 . .
H26A O26 H26B 109.3 . .
Gd1 O27 H27A 111.2 . .
Gd1 O27 H27B 110.2 . .
H27A O27 H27B 107.8 . .
O12 S1 O14 119.3(7) . .
O12 S1 O13 110.0(5) . .
O14 S1 O13 107.7(6) . .
O12 S1 C24 110.2(5) . .
O14 S1 C24 109.5(6) . .
O13 S1 C24 98.0(5) . .
O4 S2 O3 120.1(7) . .
O4 S2 O5 109.0(5) . .
O3 S2 O5 107.9(5) . .
O4 S2 C5 110.8(6) . .
O3 S2 C5 110.2(5) . .
O5 S2 C5 96.1(4) . .
O20 S3 O22 119.1(6) . .
O20 S3 O21 109.3(5) . .
O22 S3 O21 107.0(6) . .
O20 S3 C39 112.4(5) . .
O22 S3 C39 108.9(5) . .
O21 S3 C39 97.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.320(6) .
Gd1 O9 2.320(7) .
Gd1 O24 2.345(7) 2_675
Gd1 O16 2.380(7) 2_766
Gd1 O18 2.388(7) 1_655
Gd1 O7 2.390(7) 1_665
Gd1 O26 2.455(7) .
Gd1 O27 2.526(8) .
Gd2 O15 2.287(6) 2_666
Gd2 O17 2.297(7) .
Gd2 O23 2.339(6) 2_675
Gd2 O10 2.340(7) .
Gd2 O2 2.378(6) .
Gd2 O8 2.414(7) 1_565
Gd2 O25 2.415(10) .
Gd2 O7 2.942(8) 1_565
C1 O1 1.240(11) .
C1 O2 1.261(11) .
C1 C2 1.511(13) .
C2 C7 1.370(13) .
C2 C3 1.381(14) .
C3 C4 1.382(14) .
C3 H3 0.9300 .
C4 C5 1.387(15) .
C4 H4 0.9300 .
C5 C6 1.379(15) .
C5 S2 1.737(10) .
C6 C7 1.388(15) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.360(13) .
C8 C13 1.402(14) .
C8 O5 1.405(11) .
C9 C10 1.400(13) .
C9 H9 0.9300 .
C10 C11 1.388(13) .
C10 C15 1.478(13) .
C11 C12 1.397(15) .
C11 H11 0.9300 .
C12 C13 1.372(14) .
C12 H12 0.9300 .
C13 O6 1.376(12) .
C14 O6 1.436(15) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O8 1.263(11) .
C15 O7 1.274(11) .
C16 O9 1.262(11) .
C16 O10 1.263(12) .
C16 C17 1.499(13) .
C17 C18 1.387(14) .
C17 C22 1.407(13) .
C18 C19 1.374(15) .
C18 H18 0.9300 .
C19 C20 1.391(16) .
C19 H19 0.9300 .
C20 O11 1.360(12) .
C20 C21 1.388(15) .
C21 C22 1.376(14) .
C21 O13 1.413(12) .
C22 H22 0.9300 .
C23 O11 1.428(15) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.355(15) .
C24 C29 1.376(15) .
C24 S1 1.773(10) .
C25 C26 1.389(14) .
C25 H25 0.9300 .
C26 C27 1.384(13) .
C26 H26 0.9300 .
C27 C28 1.365(13) .
C27 C30 1.519(13) .
C28 C29 1.370(15) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O16 1.238(11) .
C30 O15 1.255(11) .
C31 O18 1.241(12) .
C31 O17 1.287(12) .
C31 C32 1.488(12) .
C32 C33 1.376(13) .
C32 C38 1.383(13) .
C33 C34 1.395(14) .
C33 H33 0.9300 .
C34 C35 1.367(17) .
C34 H34 0.9300 .
C35 O19 1.371(13) .
C35 C37 1.405(16) .
C36 O19 1.431(17) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.354(14) .
C37 O21 1.418(13) .
C38 H38 0.9300 .
C39 C44 1.377(14) .
C39 C40 1.385(15) .
C39 S3 1.764(10) .
C40 C41 1.390(15) .
C40 H40 0.9300 .
C41 C42 1.351(14) .
C41 H41 0.9300 .
C42 C43 1.412(13) .
C42 C45 1.514(13) .
C43 C44 1.382(14) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 O24 1.235(12) .
C45 O23 1.264(11) .
O3 S2 1.436(9) .
O4 S2 1.409(10) .
O5 S2 1.597(8) .
O7 Gd1 2.390(7) 1_445
O7 Gd2 2.942(8) 1_545
O8 Gd2 2.414(7) 1_545
O12 S1 1.425(9) .
O13 S1 1.606(9) .
O14 S1 1.429(10) .
O15 Gd2 2.287(6) 2_666
O16 Gd1 2.380(7) 2_766
O18 Gd1 2.388(7) 1_455
O20 S3 1.419(9) .
O21 S3 1.601(9) .
O22 S3 1.431(9) .
O23 Gd2 2.339(6) 2_675
O24 Gd1 2.345(7) 2_675
O25 H25A 1.0153 .
O25 H25B 1.0270 .
O26 H26A 0.8545 .
O26 H26B 0.8551 .
O27 H27A 0.8830 .
O27 H27B 0.8817 .
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 0.024 0.000 0.500 518 127 ' '
2 0.214 0.321 0.059 34 11 ' '
3 0.500 0.500 0.000 18 7 ' '
4 0.786 0.679 0.941 34 11 ' '
