#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022340.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_7022340
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 H38 Ho2 O27.5 S3'
_chemical_formula_weight         1444.79
_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                102.89(3)
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                104.14(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1671(18)
_cell_length_b                   15.520(3)
_cell_length_c                   22.199(4)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0054
_cell_measurement_theta_min      2.3774
_cell_volume                     2871.4(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       10
_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       -25
_diffrn_reflns_number            17925
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.5921
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1420
_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         4.764
_refine_diff_density_min         -2.195
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10086
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0801
_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)+(0.1316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                7740
_reflns_number_total             10086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           6
_cod_original_cell_volume        2871.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45 H38 Ho2 O27.50 S3'
_cod_database_code               7022340
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
Ho1 Ho 0.98324(6) 0.63831(3) 0.69647(2) 0.01646(18) Uani 1 1 d .
Ho2 Ho 0.47007(6) 0.58854(3) 0.64393(2) 0.01740(18) Uani 1 1 d .
C1 C 0.7964(12) 0.7703(8) 0.7094(5) 0.017(2) Uani 1 1 d .
C2 C 0.7450(12) 0.8544(8) 0.7265(5) 0.015(2) Uani 1 1 d .
C3 C 0.6251(12) 0.8564(8) 0.7576(5) 0.019(2) Uani 1 1 d .
H3 H 0.5732 0.8036 0.7668 0.023 Uiso 1 1 calc R
C4 C 0.5851(14) 0.9375(8) 0.7742(6) 0.026(3) Uani 1 1 d .
H4 H 0.5051 0.9377 0.7940 0.031 Uiso 1 1 calc R
C5 C 0.6602(14) 1.0174(8) 0.7623(5) 0.025(3) Uani 1 1 d .
C6 C 0.7829(13) 1.0154(8) 0.7332(5) 0.024(3) Uani 1 1 d .
C7 C 0.8247(13) 0.9352(9) 0.7150(5) 0.024(3) Uani 1 1 d .
H7 H 0.9050 0.9354 0.6952 0.028 Uiso 1 1 calc R
C8 C 0.5103(17) 1.1056(11) 0.8065(7) 0.046(4) Uani 1 1 d .
H8A H 0.4104 1.0650 0.7794 0.069 Uiso 1 1 calc R
H8B H 0.5065 1.1683 0.8169 0.069 Uiso 1 1 calc R
H8C H 0.5351 1.0881 0.8453 0.069 Uiso 1 1 calc R
C9 C 1.0516(14) 1.2481(8) 0.7353(5) 0.025(3) Uani 1 1 d .
C10 C 0.9468(18) 1.2992(9) 0.7349(7) 0.040(4) Uani 1 1 d .
H10 H 0.8653 1.2872 0.7539 0.048 Uiso 1 1 calc R
C11 C 0.9696(15) 1.3696(10) 0.7046(6) 0.033(3) Uani 1 1 d .
H11 H 0.9034 1.4065 0.7043 0.040 Uiso 1 1 calc R
C14 C 1.1738(13) 1.2657(8) 0.7086(5) 0.021(2) Uani 1 1 d .
H14 H 1.2429 1.2307 0.7101 0.025 Uiso 1 1 calc R
C16 C 0.3291(12) 0.6243(8) 0.7753(5) 0.015(2) Uani 1 1 d U
C17 C 0.4094(13) 0.6245(8) 0.8404(5) 0.018(2) Uani 1 1 d .
C18 C 0.5734(12) 0.6486(8) 0.8618(5) 0.021(2) Uani 1 1 d .
H18 H 0.6326 0.6650 0.8344 0.025 Uiso 1 1 calc R
C19 C 0.6481(14) 0.6487(10) 0.9221(6) 0.033(3) Uani 1 1 d .
H19 H 0.7568 0.6658 0.9350 0.040 Uiso 1 1 calc R
C20 C 0.5632(14) 0.6236(8) 0.9642(5) 0.024(3) Uani 1 1 d .
C21 C 0.4048(16) 0.6009(9) 0.9442(5) 0.034(3) Uani 1 1 d .
C22 C 0.3232(13) 0.5990(9) 0.8818(5) 0.027(3) Uani 1 1 d .
H22 H 0.2145 0.5810 0.8690 0.032 Uiso 1 1 calc R
C23 C 0.7914(17) 0.6495(12) 1.0478(6) 0.049(4) Uani 1 1 d .
H23A H 0.8213 0.6495 1.0918 0.073 Uiso 1 1 calc R
H23B H 0.8317 0.7111 1.0448 0.073 Uiso 1 1 calc R
H23C H 0.8332 0.6082 1.0224 0.073 Uiso 1 1 calc R
C24 C 0.2813(14) 0.6028(8) 1.0989(4) 0.021(3) Uani 1 1 d .
C25 C 0.4241(14) 0.6164(9) 1.1379(5) 0.026(3) Uani 1 1 d .
H25 H 0.5141 0.6496 1.1302 0.031 Uiso 1 1 calc R
C26 C 0.4337(15) 0.5791(8) 1.1905(5) 0.029(3) Uani 1 1 d .
H26 H 0.5311 0.5849 1.2165 0.035 Uiso 1 1 calc R
C27 C 0.3016(13) 0.5349(7) 1.2033(5) 0.016(2) Uani 1 1 d U
C28 C 0.1552(13) 0.5232(9) 1.1627(5) 0.024(3) Uani 1 1 d .
H28 H 0.0641 0.4925 1.1710 0.029 Uiso 1 1 calc R
C29 C 0.1473(14) 0.5580(10) 1.1097(6) 0.030(3) Uani 1 1 d .
H29 H 0.0509 0.5505 1.0821 0.036 Uiso 1 1 calc R
C30 C 0.3086(13) 0.4942(7) 1.2600(5) 0.017(2) Uani 1 1 d .
C31 C 0.7433(14) 0.6533(8) 0.5686(5) 0.021(3) Uani 1 1 d .
C32 C 0.8029(12) 0.7144(8) 0.5316(5) 0.020(2) Uani 1 1 d .
C33 C 0.9432(13) 0.7232(9) 0.5166(5) 0.023(3) Uani 1 1 d U
H33 H 1.0032 0.6863 0.5286 0.027 Uiso 1 1 calc R
C34 C 0.9976(13) 0.7848(10) 0.4842(6) 0.031(3) Uani 1 1 d .
H34 H 1.0925 0.7888 0.4745 0.038 Uiso 1 1 calc R
C35 C 0.9083(14) 0.8421(10) 0.4659(5) 0.030(3) Uani 1 1 d .
C36 C 0.7623(14) 0.8293(8) 0.4804(5) 0.023(3) Uani 1 1 d .
C37 C 0.7117(14) 0.7680(8) 0.5118(5) 0.022(3) Uani 1 1 d .
H37 H 0.6150 0.7616 0.5204 0.027 Uiso 1 1 calc R
C38 C 1.0973(17) 0.9220(13) 0.4229(7) 0.062(5) Uani 1 1 d .
H38A H 1.0891 0.9346 0.3821 0.093 Uiso 1 1 calc R
H38B H 1.1333 0.8688 0.4222 0.093 Uiso 1 1 calc R
H38C H 1.1701 0.9748 0.4561 0.093 Uiso 1 1 calc R
C39 C 0.6021(15) 0.9783(9) 0.3870(6) 0.029(3) Uani 1 1 d .
C40 C 0.7229(17) 1.0053(10) 0.3606(6) 0.035(3) Uani 1 1 d .
H40 H 0.7790 0.9651 0.3485 0.043 Uiso 1 1 calc R
C41 C 0.7602(14) 1.0934(10) 0.3522(6) 0.034(3) Uani 1 1 d .
H41 H 0.8420 1.1112 0.3344 0.041 Uiso 1 1 calc R
C42 C 0.6823(14) 1.1539(9) 0.3690(5) 0.025(3) Uani 1 1 d .
C43 C 0.5606(14) 1.1253(9) 0.3968(5) 0.023(3) Uani 1 1 d .
H43 H 0.5038 1.1657 0.4077 0.028 Uiso 1 1 calc R
C44 C 0.5221(14) 1.0414(9) 0.4084(5) 0.025(3) Uani 1 1 d .
H44 H 0.4463 1.0261 0.4297 0.030 Uiso 1 1 calc R
C15 C 1.1083(12) 1.4610(7) 0.6445(5) 0.014(2) Uani 1 1 d U
C13 C 1.1942(13) 1.3370(7) 0.6788(5) 0.019(2) Uani 1 1 d .
H13 H 1.2787 1.3513 0.6618 0.022 Uiso 1 1 calc R
C45 C 0.7130(13) 1.2462(9) 0.3558(5) 0.020(3) Uani 1 1 d .
C12 C 1.0876(13) 1.3852(7) 0.6754(5) 0.018(2) Uani 1 1 d U
O1 O 0.9265(9) 0.7804(5) 0.6993(4) 0.0232(18) Uani 1 1 d .
O2 O 0.7100(8) 0.6939(5) 0.7095(3) 0.0194(17) Uani 1 1 d .
O3 O 1.0470(11) 0.7306(6) 0.8058(4) 0.037(2) Uani 1 1 d .
H3A H 1.1159 0.7904 0.8141 0.056 Uiso 1 1 d R
H3B H 0.9598 0.7406 0.8193 0.056 Uiso 1 1 d R
O4 O 0.6272(10) 1.0988(6) 0.7736(4) 0.035(2) Uani 1 1 d .
O5 O 0.8586(9) 1.0949(5) 0.7185(3) 0.0220(18) Uani 1 1 d .
O6 O 1.1351(10) 1.1105(7) 0.7631(5) 0.042(2) Uani 1 1 d .
O7 O 0.9953(13) 1.1834(6) 0.8304(4) 0.046(3) Uani 1 1 d .
O8 O 1.2305(9) 1.4839(5) 0.6271(3) 0.0234(18) Uani 1 1 d .
O9 O 1.0014(9) 1.4993(5) 0.6355(4) 0.0234(18) Uani 1 1 d .
O10 O 0.8327(10) 0.6119(6) 0.5940(4) 0.029(2) Uani 1 1 d .
O11 O 0.6079(9) 0.6424(6) 0.5758(4) 0.029(2) Uani 1 1 d .
O12 O 0.4893(10) 0.4549(6) 0.5745(4) 0.032(2) Uani 1 1 d .
H12A H 0.5602 0.4338 0.5946 0.049 Uiso 1 1 d R
H12B H 0.3993 0.4100 0.5607 0.049 Uiso 1 1 d R
O13 O 0.3025(16) 0.5485(10) 0.5278(5) 0.074(4) Uani 1 1 d .
H13A H 0.3518 0.5831 0.5040 0.112 Uiso 1 1 d R
H13B H 0.2791 0.4860 0.5042 0.112 Uiso 1 1 d R
O14 O 0.4108(9) 0.6426(6) 0.7376(3) 0.0211(17) Uani 1 1 d .
O15 O 0.9486(11) 0.9043(7) 0.4351(4) 0.044(3) Uani 1 1 d .
O16 O 0.6823(11) 0.8934(7) 0.4686(4) 0.038(2) Uani 1 1 d .
O17 O 0.4028(11) 0.8486(7) 0.4130(5) 0.042(2) Uani 1 1 d .
O18 O 0.5804(10) 0.8021(6) 0.3539(4) 0.034(2) Uani 1 1 d .
O19 O 0.8151(9) 1.2656(6) 0.3271(4) 0.0274(19) Uani 1 1 d .
O20 O 0.6385(10) 1.2997(6) 0.3769(4) 0.031(2) Uani 1 1 d .
O21 O 0.1843(9) 0.6080(5) 0.7624(3) 0.0204(17) Uani 1 1 d .
O22 O 0.6232(10) 0.6190(7) 1.0243(4) 0.035(2) Uani 1 1 d .
O23 O 0.3125(10) 0.5709(6) 0.9838(4) 0.032(2) Uani 1 1 d .
O24 O 0.3925(11) 0.7339(7) 1.0477(4) 0.040(2) Uani 1 1 d .
O25 O 0.1132(11) 0.6447(7) 1.0056(4) 0.038(2) Uani 1 1 d .
O26 O 0.4407(8) 0.4961(5) 1.2898(3) 0.0206(17) Uani 1 1 d .
O27 O 0.1839(9) 0.4638(6) 1.2728(4) 0.0239(18) Uani 1 1 d .
S1 S 1.0217(4) 1.1565(2) 0.76981(14) 0.0270(7) Uani 1 1 d .
S2 S 0.2708(4) 0.6494(3) 1.03226(14) 0.0324(8) Uani 1 1 d .
S3 S 0.5527(4) 0.8692(2) 0.40068(15) 0.0298(7) Uani 1 1 d .
O28 O 0.0000 0.5000 0.5000 0.069(5) Uani 1 2 d S
H28A H 0.0301 0.4541 0.4851 0.104 Uiso 1 1 d R
H28B H -0.0219 0.4945 0.5346 0.104 Uiso 1 1 d 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O27 Ho1 O10 98.2(3) 2_667 .
O27 Ho1 O19 170.8(3) 2_667 2_776
O10 Ho1 O19 88.5(3) . 2_776
O27 Ho1 O21 87.3(3) 2_667 1_655
O10 Ho1 O21 147.4(3) . 1_655
O19 Ho1 O21 83.7(3) 2_776 1_655
O27 Ho1 O9 80.1(3) 2_667 1_545
O10 Ho1 O9 73.8(3) . 1_545
O19 Ho1 O9 96.0(3) 2_776 1_545
O21 Ho1 O9 75.6(3) 1_655 1_545
O27 Ho1 O1 115.0(3) 2_667 .
O10 Ho1 O1 76.6(3) . .
O19 Ho1 O1 72.5(3) 2_776 .
O21 Ho1 O1 129.9(3) 1_655 .
O9 Ho1 O1 148.5(3) 1_545 .
O27 Ho1 O3 83.9(3) 2_667 .
O10 Ho1 O3 144.3(3) . .
O19 Ho1 O3 94.2(3) 2_776 .
O21 Ho1 O3 68.1(3) 1_655 .
O9 Ho1 O3 140.8(3) 1_545 .
O1 Ho1 O3 70.4(3) . .
O20 Ho2 O14 77.6(3) 2_676 .
O20 Ho2 O8 92.5(3) 2_676 1_445
O14 Ho2 O8 79.0(3) . 1_445
O20 Ho2 O11 78.7(3) 2_676 .
O14 Ho2 O11 140.2(3) . .
O8 Ho2 O11 133.6(3) 1_445 .
O20 Ho2 O26 153.2(3) 2_676 2_667
O14 Ho2 O26 75.7(3) . 2_667
O8 Ho2 O26 84.1(3) 1_445 2_667
O11 Ho2 O26 122.2(3) . 2_667
O20 Ho2 O2 94.8(3) 2_676 .
O14 Ho2 O2 77.4(3) . .
O8 Ho2 O2 153.1(3) 1_445 .
O11 Ho2 O2 73.2(3) . .
O26 Ho2 O2 77.8(3) 2_667 .
O20 Ho2 O12 131.2(3) 2_676 .
O14 Ho2 O12 143.7(3) . .
O8 Ho2 O12 78.2(3) 1_445 .
O11 Ho2 O12 74.5(3) . .
O26 Ho2 O12 74.1(3) 2_667 .
O2 Ho2 O12 114.8(3) . .
O20 Ho2 O13 65.8(4) 2_676 .
O14 Ho2 O13 128.8(3) . .
O8 Ho2 O13 68.6(4) 1_445 .
O11 Ho2 O13 66.3(4) . .
O26 Ho2 O13 135.3(4) 2_667 .
O2 Ho2 O13 137.5(4) . .
O12 Ho2 O13 66.2(4) . .
O1 C1 O2 123.2(10) . .
O1 C1 C2 118.0(10) . .
O2 C1 C2 118.6(9) . .
C7 C2 C3 119.1(10) . .
C7 C2 C1 118.6(10) . .
C3 C2 C1 122.2(10) . .
C4 C3 C2 119.8(10) . .
C5 C4 C3 122.0(11) . .
O4 C5 C4 127.3(11) . .
O4 C5 C6 115.0(10) . .
C4 C5 C6 117.6(11) . .
C7 C6 O5 118.8(10) . .
C7 C6 C5 122.0(11) . .
O5 C6 C5 119.1(10) . .
C6 C7 C2 119.4(11) . .
C14 C9 C10 122.4(10) . .
C14 C9 S1 119.7(9) . .
C10 C9 S1 117.9(9) . .
C9 C10 C11 116.7(12) . .
C12 C11 C10 121.3(12) . .
C9 C14 C13 119.6(11) . .
O21 C16 O14 124.8(9) . .
O21 C16 C17 116.6(9) . .
O14 C16 C17 118.5(9) . .
C22 C17 C18 118.2(10) . .
C22 C17 C16 120.4(10) . .
C18 C17 C16 121.4(9) . .
C19 C18 C17 121.5(11) . .
C18 C19 C20 120.9(11) . .
O22 C20 C21 115.7(11) . .
O22 C20 C19 126.4(11) . .
C21 C20 C19 117.9(10) . .
C20 C21 O23 120.4(11) . .
C20 C21 C22 122.8(11) . .
O23 C21 C22 116.7(11) . .
C17 C22 C21 118.6(11) . .
C29 C24 C25 122.6(10) . .
C29 C24 S2 119.1(9) . .
C25 C24 S2 118.2(9) . .
C24 C25 C26 118.7(11) . .
C27 C26 C25 120.3(11) . .
C26 C27 C28 119.8(10) . .
C26 C27 C30 121.4(10) . .
C28 C27 C30 118.8(10) . .
C29 C28 C27 119.4(11) . .
C24 C29 C28 119.2(11) . .
O27 C30 O26 126.1(10) . .
O27 C30 C27 117.5(9) . .
O26 C30 C27 116.4(9) . .
O11 C31 O10 120.6(10) . .
O11 C31 C32 120.9(10) . .
O10 C31 C32 118.4(11) . .
C33 C32 C37 118.6(10) . .
C33 C32 C31 124.3(11) . .
C37 C32 C31 117.1(10) . .
C32 C33 C34 122.2(11) . .
C33 C34 C35 119.7(11) . .
O15 C35 C34 125.3(12) . .
O15 C35 C36 118.1(12) . .
C34 C35 C36 116.5(11) . .
C37 C36 O16 120.9(11) . .
C37 C36 C35 122.4(11) . .
O16 C36 C35 116.1(10) . .
C36 C37 C32 120.5(11) . .
C40 C39 C44 120.2(12) . .
C40 C39 S3 121.4(10) . .
C44 C39 S3 118.2(9) . .
C39 C40 C41 119.3(12) . .
C42 C41 C40 122.5(12) . .
C41 C42 C43 117.3(12) . .
C41 C42 C45 123.1(11) . .
C43 C42 C45 119.5(10) . .
C44 C43 C42 123.1(11) . .
C43 C44 C39 117.4(11) . .
O8 C15 O9 122.4(10) . .
O8 C15 C12 118.5(9) . .
O9 C15 C12 119.2(9) . .
C12 C13 C14 118.8(10) . .
O19 C45 O20 125.3(12) . .
O19 C45 C42 117.0(10) . .
O20 C45 C42 117.5(10) . .
C13 C12 C11 121.0(10) . .
C13 C12 C15 119.3(10) . .
C11 C12 C15 119.4(10) . .
C1 O1 Ho1 106.6(7) . .
C1 O2 Ho2 135.6(6) . .
C5 O4 C8 116.8(10) . .
C6 O5 S1 114.4(6) . .
C15 O8 Ho2 148.7(7) . 1_665
C15 O9 Ho1 129.7(7) . 1_565
C31 O10 Ho1 133.5(7) . .
C31 O11 Ho2 137.4(6) . .
C16 O14 Ho2 146.4(7) . .
C35 O15 C38 119.4(12) . .
C36 O16 S3 119.9(8) . .
C45 O19 Ho1 155.6(8) . 2_776
C45 O20 Ho2 143.5(7) . 2_676
C16 O21 Ho1 140.3(7) . 1_455
C20 O22 C23 116.1(10) . .
C21 O23 S2 117.1(8) . .
C30 O26 Ho2 134.0(7) . 2_667
C30 O27 Ho1 153.5(7) . 2_667
O7 S1 O6 119.1(6) . .
O7 S1 O5 108.8(5) . .
O6 S1 O5 109.0(5) . .
O7 S1 C9 111.9(6) . .
O6 S1 C9 109.7(6) . .
O5 S1 C9 95.8(5) . .
O24 S2 O25 120.1(6) . .
O24 S2 O23 107.9(5) . .
O25 S2 O23 107.8(5) . .
O24 S2 C24 110.6(6) . .
O25 S2 C24 109.4(5) . .
O23 S2 C24 98.9(5) . .
O18 S3 O17 118.1(6) . .
O18 S3 O16 109.6(5) . .
O17 S3 O16 107.1(5) . .
O18 S3 C39 111.1(6) . .
O17 S3 C39 110.5(6) . .
O16 S3 C39 98.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O27 2.247(8) 2_667
Ho1 O10 2.296(8) .
Ho1 O19 2.305(8) 2_776
Ho1 O21 2.321(7) 1_655
Ho1 O9 2.341(8) 1_545
Ho1 O1 2.377(7) .
Ho1 O3 2.397(8) .
Ho2 O20 2.286(8) 2_676
Ho2 O14 2.287(7) .
Ho2 O8 2.291(7) 1_445
Ho2 O11 2.326(8) .
Ho2 O26 2.335(7) 2_667
Ho2 O2 2.345(7) .
Ho2 O12 2.360(8) .
Ho2 O13 2.567(11) .
C1 O1 1.238(12) .
C1 O2 1.256(13) .
C1 C2 1.490(15) .
C2 C7 1.395(16) .
C2 C3 1.416(15) .
C3 C4 1.388(16) .
C4 C5 1.374(16) .
C5 O4 1.350(14) .
C5 C6 1.410(16) .
C6 C7 1.390(17) .
C6 O5 1.402(13) .
C8 O4 1.427(16) .
C9 C14 1.370(16) .
C9 C10 1.387(18) .
C9 S1 1.751(11) .
C10 C11 1.403(16) .
C11 C12 1.371(16) .
C14 C13 1.403(15) .
C16 O21 1.248(12) .
C16 O14 1.265(12) .
C16 C17 1.482(14) .
C17 C22 1.389(15) .
C17 C18 1.407(15) .
C18 C19 1.373(16) .
C19 C20 1.395(17) .
C20 O22 1.359(13) .
C20 C21 1.359(17) .
C21 O23 1.413(14) .
C21 C22 1.423(16) .
C23 O22 1.442(16) .
C24 C29 1.352(16) .
C24 C25 1.352(16) .
C24 S2 1.781(10) .
C25 C26 1.411(16) .
C26 C27 1.357(16) .
C27 C28 1.400(15) .
C27 C30 1.525(14) .
C28 C29 1.398(16) .
C30 O27 1.241(13) .
C30 O26 1.245(13) .
C31 O11 1.259(14) .
C31 O10 1.277(13) .
C31 C32 1.468(15) .
C32 C33 1.376(15) .
C32 C37 1.392(16) .
C33 C34 1.377(17) .
C34 C35 1.417(18) .
C35 O15 1.325(15) .
C35 C36 1.417(17) .
C36 C37 1.347(15) .
C36 O16 1.411(14) .
C38 O15 1.417(17) .
C39 C40 1.377(17) .
C39 C44 1.418(17) .
C39 S3 1.754(12) .
C40 C41 1.389(19) .
C41 C42 1.345(18) .
C42 C43 1.409(16) .
C42 C45 1.497(17) .
C43 C44 1.360(17) .
C15 O8 1.255(12) .
C15 O9 1.269(12) .
C15 C12 1.481(15) .
C13 C12 1.369(16) .
C45 O19 1.250(13) .
C45 O20 1.269(14) .
O5 S1 1.602(8) .
O6 S1 1.412(10) .
O7 S1 1.406(9) .
O8 Ho2 2.291(7) 1_665
O9 Ho1 2.341(8) 1_565
O16 S3 1.620(9) .
O17 S3 1.429(9) .
O18 S3 1.408(9) .
O19 Ho1 2.305(8) 2_776
O20 Ho2 2.286(8) 2_676
O21 Ho1 2.321(7) 1_455
O23 S2 1.613(9) .
O24 S2 1.418(10) .
O25 S2 1.422(9) .
O26 Ho2 2.335(7) 2_667
O27 Ho1 2.247(7) 2_667
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
1 -0.016 0.000 0.000 464.1 -8.1
2 0.279 0.685 0.454 20.7 -2.3
3 0.721 0.315 0.546 20.7 -1.8
