#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:37:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022335.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_7022335
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 O27 Pr2 S3'
_chemical_formula_weight         1386.74
_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                102.474(6)
_cell_angle_beta                 101.713(5)
_cell_angle_gamma                104.905(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3379(6)
_cell_length_b                   15.7099(14)
_cell_length_c                   22.4311(12)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1515
_cell_measurement_theta_min      2.4149
_cell_volume                     2985.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20345
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7153
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_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         1.834
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                7301
_reflns_number_total             10511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           1
_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        2986.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022335
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
Pr1 Pr -0.02254(4) 0.63810(2) 0.698100(16) 0.02359(11) Uani 1 1 d .
Pr2 Pr 0.46403(4) 0.58747(2) 0.642491(16) 0.02222(11) Uani 1 1 d .
S1 S 0.2776(3) 0.65044(17) 1.03212(9) 0.0522(6) Uani 1 1 d .
S2 S 0.4258(2) 1.12782(14) 0.59534(10) 0.0455(5) Uani 1 1 d .
S3 S 1.0215(2) 1.15632(14) 0.77185(10) 0.0464(5) Uani 1 1 d .
C1 C 0.3261(8) 0.6244(4) 0.7780(3) 0.0263(16) Uani 1 1 d .
C2 C 0.4079(7) 0.6237(4) 0.8422(3) 0.0258(16) Uani 1 1 d .
C3 C 0.3277(7) 0.6021(5) 0.8851(3) 0.0308(17) Uani 1 1 d .
H3 H 0.2212 0.5887 0.8744 0.037 Uiso 1 1 calc R
C4 C 0.4060(9) 0.6005(5) 0.9443(3) 0.0384(19) Uani 1 1 d .
C5 C 0.5666(9) 0.6253(5) 0.9636(3) 0.045(2) Uani 1 1 d .
C6 C 0.6458(8) 0.6486(5) 0.9202(3) 0.042(2) Uani 1 1 d .
H6 H 0.7527 0.6649 0.9315 0.051 Uiso 1 1 calc R
C7 C 0.5688(8) 0.6479(5) 0.8611(3) 0.0379(19) Uani 1 1 d .
H7 H 0.6246 0.6639 0.8330 0.045 Uiso 1 1 calc R
C8 C 0.7910(10) 0.6483(7) 1.0449(4) 0.088(3) Uani 1 1 d .
H8A H 0.8289 0.6139 1.0144 0.132 Uiso 1 1 calc R
H8B H 0.8195 0.6356 1.0848 0.132 Uiso 1 1 calc R
H8C H 0.8349 0.7127 1.0502 0.132 Uiso 1 1 calc R
C9 C 0.2923(9) 0.6059(5) 1.0982(3) 0.0382(19) Uani 1 1 d .
C10 C 0.1565(9) 0.5573(6) 1.1083(3) 0.051(2) Uani 1 1 d .
H10 H 0.0606 0.5469 1.0808 0.061 Uiso 1 1 calc R
C11 C 0.1718(8) 0.5248(5) 1.1619(3) 0.0384(19) Uani 1 1 d .
H11 H 0.0833 0.4931 1.1705 0.046 Uiso 1 1 calc R
C12 C 0.3117(7) 0.5378(5) 1.2018(3) 0.0268(16) Uani 1 1 d .
C13 C 0.4436(8) 0.5858(5) 1.1902(3) 0.039(2) Uani 1 1 d .
H13 H 0.5395 0.5955 1.2173 0.047 Uiso 1 1 calc R
C14 C 0.4334(8) 0.6199(6) 1.1377(3) 0.048(2) Uani 1 1 d .
H14 H 0.5225 0.6520 1.1296 0.057 Uiso 1 1 calc R
C15 C 0.3252(7) 0.5013(4) 1.2584(3) 0.0231(15) Uani 1 1 d .
C16 C 0.2873(7) 0.7585(5) 0.6457(3) 0.0267(16) Uani 1 1 d .
C17 C 0.3189(7) 0.8500(5) 0.6323(3) 0.0274(16) Uani 1 1 d .
C18 C 0.4352(8) 0.8775(5) 0.6041(3) 0.0385(19) Uani 1 1 d .
H18 H 0.4909 0.8384 0.5925 0.046 Uiso 1 1 calc R
C19 C 0.4682(8) 0.9618(5) 0.5932(3) 0.0362(18) Uani 1 1 d .
H19 H 0.5463 0.9798 0.5742 0.043 Uiso 1 1 calc R
C20 C 0.3857(8) 1.0208(5) 0.6102(3) 0.0358(18) Uani 1 1 d .
C21 C 0.2707(9) 0.9941(5) 0.6387(4) 0.051(2) Uani 1 1 d .
H21 H 0.2158 1.0335 0.6508 0.061 Uiso 1 1 calc R
C22 C 0.2372(8) 0.9087(5) 0.6493(3) 0.042(2) Uani 1 1 d .
H22 H 0.1588 0.8906 0.6681 0.050 Uiso 1 1 calc R
C23 C 0.2151(9) 1.1628(5) 0.5180(3) 0.0393(19) Uani 1 1 d .
C24 C 0.2722(8) 1.2218(5) 0.4861(3) 0.0369(19) Uani 1 1 d .
H24 H 0.3655 1.2243 0.4768 0.044 Uiso 1 1 calc R
C25 C 0.1908(7) 1.2782(5) 0.4676(3) 0.0260(16) Uani 1 1 d .
C26 C 0.0522(7) 1.2740(5) 0.4826(3) 0.0368(19) Uani 1 1 d .
H26 H -0.0032 1.3117 0.4703 0.044 Uiso 1 1 calc R
C27 C -0.0038(8) 1.2144(6) 0.5156(3) 0.045(2) Uani 1 1 d .
H27 H -0.0960 1.2125 0.5258 0.054 Uiso 1 1 calc R
C28 C 0.0773(9) 1.1574(5) 0.5336(3) 0.044(2) Uani 1 1 d .
C29 C -0.1198(10) 1.0840(7) 0.5774(4) 0.100(4) Uani 1 1 d .
H29A H -0.1974 1.0716 0.5385 0.149 Uiso 1 1 calc R
H29B H -0.1169 1.1393 0.6067 0.149 Uiso 1 1 calc R
H29C H -0.1437 1.0337 0.5954 0.149 Uiso 1 1 calc R
C30 C 0.2523(9) 1.3404(5) 0.4305(3) 0.0327(17) Uani 1 1 d .
C31 C 0.7987(8) 0.7753(4) 0.7118(3) 0.0290(17) Uani 1 1 d .
C32 C 0.7452(7) 0.8572(5) 0.7281(3) 0.0294(16) Uani 1 1 d .
C33 C 0.6259(8) 0.8568(5) 0.7567(3) 0.0365(18) Uani 1 1 d .
H33 H 0.5724 0.8030 0.7640 0.044 Uiso 1 1 calc R
C34 C 0.5865(8) 0.9350(5) 0.7741(3) 0.0394(19) Uani 1 1 d .
H34 H 0.5078 0.9342 0.7938 0.047 Uiso 1 1 calc R
C35 C 0.6635(8) 1.0150(5) 0.7626(3) 0.0359(18) Uani 1 1 d .
C36 C 0.7817(7) 1.0146(4) 0.7347(3) 0.0297(16) Uani 1 1 d .
C37 C 0.8245(7) 0.9378(4) 0.7174(3) 0.0313(17) Uani 1 1 d .
H37 H 0.9053 0.9396 0.6988 0.038 Uiso 1 1 calc R
C38 C 0.5169(10) 1.1035(6) 0.8068(4) 0.077(3) Uani 1 1 d .
H38A H 0.4183 1.0637 0.7796 0.115 Uiso 1 1 calc R
H38B H 0.5159 1.1659 0.8163 0.115 Uiso 1 1 calc R
H38C H 0.5382 1.0865 0.8455 0.115 Uiso 1 1 calc R
C39 C 1.0522(8) 1.2476(5) 0.7387(3) 0.0356(18) Uani 1 1 d .
C40 C 1.1676(8) 1.2634(5) 0.7088(3) 0.0399(19) Uani 1 1 d .
H40 H 1.2340 1.2282 0.7092 0.048 Uiso 1 1 calc R
C41 C 1.1840(7) 1.3305(5) 0.6787(3) 0.0303(17) Uani 1 1 d .
H41 H 1.2607 1.3407 0.6579 0.036 Uiso 1 1 calc R
C42 C 1.0855(7) 1.3837(4) 0.6792(3) 0.0258(16) Uani 1 1 d .
C43 C 0.9711(8) 1.3682(5) 0.7109(3) 0.043(2) Uani 1 1 d .
H43 H 0.9053 1.4037 0.7116 0.052 Uiso 1 1 calc R
C44 C 0.9566(9) 1.3004(5) 0.7408(4) 0.050(2) Uani 1 1 d .
H44 H 0.8817 1.2903 0.7625 0.060 Uiso 1 1 calc R
C45 C 1.0988(7) 1.4589(5) 0.6449(3) 0.0281(17) Uani 1 1 d .
O1 O 0.0499(7) 0.7371(4) 0.8111(2) 0.0721(19) Uani 1 1 d .
H1A H 0.1296 0.7924 0.8193 0.108 Uiso 1 1 d R
H1B H -0.0319 0.7549 0.8225 0.108 Uiso 1 1 d R
O2 O 0.1826(5) 0.6091(3) 0.7657(2) 0.0402(13) Uani 1 1 d .
O3 O 0.4049(5) 0.6404(3) 0.7392(2) 0.0358(12) Uani 1 1 d .
O4 O 0.1903(5) 0.7395(3) 0.6764(2) 0.0453(14) Uani 1 1 d .
O5 O 0.6276(6) 0.6227(4) 1.0230(2) 0.0597(17) Uani 1 1 d .
O6 O 0.3229(6) 0.5745(4) 0.9863(2) 0.0524(15) Uani 1 1 d .
O7 O 0.3937(7) 0.7369(4) 1.0473(2) 0.0657(18) Uani 1 1 d .
O8 O 0.1206(7) 0.6418(5) 1.0052(3) 0.087(2) Uani 1 1 d .
O9 O 0.4519(5) 0.5038(3) 1.2887(2) 0.0372(12) Uani 1 1 d .
O10 O 0.2003(5) 0.4690(3) 1.2721(2) 0.0374(12) Uani 1 1 d .
O11 O 0.5014(6) 0.4490(3) 0.5746(2) 0.0526(15) Uani 1 1 d .
H11A H 0.5692 0.4324 0.5969 0.079 Uiso 1 1 d R
H11B H 0.4164 0.4048 0.5607 0.079 Uiso 1 1 d R
O12 O 0.3096(6) 0.5519(3) 0.5243(2) 0.0495(14) Uani 1 1 d .
H12A H 0.2108 0.5457 0.5206 0.074 Uiso 1 1 d R
H12B H 0.3470 0.5969 0.5084 0.074 Uiso 1 1 d R
O13 O 0.7179(5) 0.6954(3) 0.7110(2) 0.0345(12) Uani 1 1 d .
O14 O 0.3595(5) 0.7082(3) 0.6258(2) 0.0357(12) Uani 1 1 d .
O15 O 0.5659(7) 1.1494(4) 0.5788(3) 0.080(2) Uani 1 1 d .
O16 O 0.4031(6) 1.1949(3) 0.6428(2) 0.0490(14) Uani 1 1 d .
O17 O 0.2891(7) 1.1001(4) 0.5322(2) 0.0644(17) Uani 1 1 d .
O18 O 0.0295(7) 1.0953(4) 0.5645(2) 0.0700(19) Uani 1 1 d .
O19 O 0.3833(6) 1.3455(4) 0.4237(2) 0.0595(17) Uani 1 1 d .
O20 O 0.1689(5) 1.3849(3) 0.4076(2) 0.0400(13) Uani 1 1 d .
O21 O 0.9270(5) 0.7867(3) 0.6995(2) 0.0482(14) Uani 1 1 d .
O22 O 0.6319(6) 1.0952(4) 0.7759(3) 0.0580(16) Uani 1 1 d .
O23 O 0.8612(5) 1.0950(3) 0.7221(2) 0.0363(12) Uani 1 1 d .
O24 O 0.9959(7) 1.1823(4) 0.8320(2) 0.0694(18) Uani 1 1 d .
O25 O 1.1330(6) 1.1107(4) 0.7645(3) 0.0735(19) Uani 1 1 d .
O26 O 1.2177(5) 1.4802(3) 0.6263(2) 0.0347(12) Uani 1 1 d .
O27 O 0.9923(5) 1.4925(3) 0.6363(2) 0.0311(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
O10 Pr1 O20 99.00(16) 2_567 2_576
O10 Pr1 O2 88.92(16) 2_567 .
O20 Pr1 O2 147.24(16) 2_576 .
O10 Pr1 O4 170.91(16) 2_567 .
O20 Pr1 O4 87.95(17) 2_576 .
O2 Pr1 O4 82.10(16) . .
O10 Pr1 O27 78.85(15) 2_567 1_445
O20 Pr1 O27 74.80(16) 2_576 1_445
O2 Pr1 O27 75.68(15) . 1_445
O4 Pr1 O27 97.50(15) . 1_445
O10 Pr1 O21 116.14(15) 2_567 1_455
O20 Pr1 O21 75.57(17) 2_576 1_455
O2 Pr1 O21 128.91(17) . 1_455
O4 Pr1 O21 71.16(15) . 1_455
O27 Pr1 O21 148.58(16) 1_445 1_455
O10 Pr1 O1 86.43(18) 2_567 .
O20 Pr1 O1 144.01(18) 2_576 .
O2 Pr1 O1 67.73(17) . .
O4 Pr1 O1 91.39(19) . .
O27 Pr1 O1 140.70(17) 1_445 .
O21 Pr1 O1 70.23(18) 1_455 .
O10 Pr1 O13 68.61(14) 2_567 1_455
O20 Pr1 O13 74.67(14) 2_576 1_455
O2 Pr1 O13 136.95(14) . 1_455
O4 Pr1 O13 119.26(15) . 1_455
O27 Pr1 O13 130.48(14) 1_445 1_455
O21 Pr1 O13 48.28(13) 1_455 1_455
O1 Pr1 O13 74.41(15) . 1_455
O10 Pr1 C31 92.57(17) 2_567 1_455
O20 Pr1 C31 75.80(17) 2_576 1_455
O2 Pr1 C31 135.92(17) . 1_455
O4 Pr1 C31 94.82(17) . 1_455
O27 Pr1 C31 147.57(16) 1_445 1_455
O21 Pr1 C31 23.66(14) 1_455 1_455
O1 Pr1 C31 68.41(18) . 1_455
O13 Pr1 C31 24.79(14) 1_455 1_455
O3 Pr2 O26 78.14(15) . 1_445
O3 Pr2 O14 76.40(16) . .
O26 Pr2 O14 93.53(16) 1_445 .
O3 Pr2 O9 74.42(15) . 2_667
O26 Pr2 O9 82.44(16) 1_445 2_667
O14 Pr2 O9 150.76(15) . 2_667
O3 Pr2 O19 137.23(18) . 2_676
O26 Pr2 O19 137.26(17) 1_445 2_676
O14 Pr2 O19 78.00(17) . 2_676
O9 Pr2 O19 123.74(16) 2_667 2_676
O3 Pr2 O13 78.02(14) . .
O26 Pr2 O13 152.54(15) 1_445 .
O14 Pr2 O13 93.93(16) . .
O9 Pr2 O13 78.20(16) 2_667 .
O19 Pr2 O13 70.19(16) 2_676 .
O3 Pr2 O11 142.03(17) . .
O26 Pr2 O11 81.65(16) 1_445 .
O14 Pr2 O11 137.02(16) . .
O9 Pr2 O11 71.28(16) 2_667 .
O19 Pr2 O11 77.31(18) 2_676 .
O13 Pr2 O11 109.81(16) . .
O3 Pr2 O12 131.57(16) . .
O26 Pr2 O12 72.08(16) 1_445 .
O14 Pr2 O12 68.45(16) . .
O9 Pr2 O12 135.56(16) 2_667 .
O19 Pr2 O12 65.82(17) 2_676 .
O13 Pr2 O12 134.99(15) . .
O11 Pr2 O12 69.48(17) . .
O7 S1 O8 119.7(4) . .
O7 S1 O6 109.0(3) . .
O8 S1 O6 108.2(4) . .
O7 S1 C9 110.2(4) . .
O8 S1 C9 109.7(4) . .
O6 S1 C9 97.8(3) . .
O15 S2 O16 118.1(4) . .
O15 S2 O17 107.8(4) . .
O16 S2 O17 109.1(3) . .
O15 S2 C20 110.4(3) . .
O16 S2 C20 111.9(3) . .
O17 S2 C20 97.4(3) . .
O24 S3 O25 119.4(4) . .
O24 S3 O23 108.4(3) . .
O25 S3 O23 108.6(3) . .
O24 S3 C39 111.4(3) . .
O25 S3 C39 109.7(4) . .
O23 S3 C39 96.8(3) . .
O2 C1 O3 124.2(6) . .
O2 C1 C2 117.4(5) . .
O3 C1 C2 118.4(6) . .
C3 C2 C7 118.4(6) . .
C3 C2 C1 121.0(6) . .
C7 C2 C1 120.5(6) . .
C2 C3 C4 120.0(6) . .
C3 C4 C5 121.7(6) . .
C3 C4 O6 119.5(6) . .
C5 C4 O6 118.8(7) . .
O5 C5 C6 127.3(7) . .
O5 C5 C4 115.3(7) . .
C6 C5 C4 117.4(7) . .
C7 C6 C5 121.1(7) . .
C6 C7 C2 121.2(6) . .
C14 C9 C10 122.0(7) . .
C14 C9 S1 120.2(5) . .
C10 C9 S1 117.8(6) . .
C9 C10 C11 116.5(7) . .
C12 C11 C10 122.5(6) . .
C11 C12 C13 119.4(7) . .
C11 C12 C15 121.5(6) . .
C13 C12 C15 119.1(6) . .
C12 C13 C14 120.0(7) . .
C9 C14 C13 119.7(6) . .
O9 C15 O10 123.8(6) . .
O9 C15 C12 119.8(6) . .
O10 C15 C12 116.4(6) . .
O14 C16 O4 125.5(7) . .
O14 C16 C17 116.9(6) . .
O4 C16 C17 117.6(6) . .
C22 C17 C18 119.2(7) . .
C22 C17 C16 121.2(6) . .
C18 C17 C16 119.6(6) . .
C19 C18 C17 120.2(6) . .
C18 C19 C20 120.5(6) . .
C21 C20 C19 119.5(7) . .
C21 C20 S2 119.9(6) . .
C19 C20 S2 120.6(5) . .
C20 C21 C22 119.8(7) . .
C21 C22 C17 120.7(6) . .
C24 C23 C28 122.3(7) . .
C24 C23 O17 120.2(7) . .
C28 C23 O17 117.4(7) . .
C23 C24 C25 119.6(7) . .
C24 C25 C26 119.3(6) . .
C24 C25 C30 119.0(6) . .
C26 C25 C30 121.7(7) . .
C27 C26 C25 120.5(7) . .
C26 C27 C28 120.1(7) . .
O18 C28 C27 124.2(8) . .
O18 C28 C23 117.5(8) . .
C27 C28 C23 118.3(7) . .
O19 C30 O20 123.7(7) . .
O19 C30 C25 117.5(7) . .
O20 C30 C25 118.8(7) . .
O21 C31 O13 120.3(6) . .
O21 C31 C32 118.4(6) . .
O13 C31 C32 121.3(6) . .
O21 C31 Pr1 52.5(3) . 1_655
O13 C31 Pr1 68.4(4) . 1_655
C32 C31 Pr1 167.1(5) . 1_655
C37 C32 C33 119.3(6) . .
C37 C32 C31 118.0(6) . .
C33 C32 C31 122.5(6) . .
C34 C33 C32 120.6(7) . .
C33 C34 C35 120.3(7) . .
O22 C35 C36 115.8(7) . .
O22 C35 C34 125.6(6) . .
C36 C35 C34 118.6(7) . .
C37 C36 C35 122.3(6) . .
C37 C36 O23 117.9(6) . .
C35 C36 O23 119.7(6) . .
C36 C37 C32 118.9(6) . .
C44 C39 C40 121.1(7) . .
C44 C39 S3 118.9(6) . .
C40 C39 S3 119.9(6) . .
C41 C40 C39 119.8(6) . .
C40 C41 C42 119.8(6) . .
C41 C42 C43 119.8(7) . .
C41 C42 C45 121.2(5) . .
C43 C42 C45 119.0(6) . .
C44 C43 C42 119.5(7) . .
C39 C44 C43 120.0(7) . .
O27 C45 O26 124.9(7) . .
O27 C45 C42 118.8(6) . .
O26 C45 C42 116.2(6) . .
C1 O2 Pr1 140.9(4) . .
C1 O3 Pr2 148.9(4) . .
C16 O4 Pr1 153.6(5) . .
C5 O5 C8 117.3(6) . .
C4 O6 S1 119.3(5) . .
C15 O9 Pr2 133.1(4) . 2_667
C15 O10 Pr1 155.2(4) . 2_567
C31 O13 Pr2 133.3(5) . .
C31 O13 Pr1 86.8(4) . 1_655
Pr2 O13 Pr1 115.62(16) . 1_655
C16 O14 Pr2 145.0(4) . .
C23 O17 S2 120.8(5) . .
C28 O18 C29 118.4(8) . .
C30 O19 Pr2 134.7(5) . 2_676
C30 O20 Pr1 131.1(4) . 2_576
C31 O21 Pr1 103.8(4) . 1_655
C35 O22 C38 120.0(6) . .
C36 O23 S3 116.9(4) . .
C45 O26 Pr2 147.7(4) . 1_665
C45 O27 Pr1 128.4(4) . 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O10 2.352(4) 2_567
Pr1 O20 2.383(5) 2_576
Pr1 O2 2.397(5) .
Pr1 O4 2.414(4) .
Pr1 O27 2.458(4) 1_445
Pr1 O21 2.492(5) 1_455
Pr1 O1 2.523(5) .
Pr1 O13 2.840(4) 1_455
Pr1 C31 3.049(7) 1_455
Pr2 O3 2.376(4) .
Pr2 O26 2.381(4) 1_445
Pr2 O14 2.409(5) .
Pr2 O9 2.469(5) 2_667
Pr2 O19 2.472(5) 2_676
Pr2 O13 2.487(4) .
Pr2 O11 2.519(4) .
Pr2 O12 2.609(5) .
S1 O7 1.424(6) .
S1 O8 1.427(6) .
S1 O6 1.601(5) .
S1 C9 1.767(7) .
S2 O15 1.410(5) .
S2 O16 1.418(5) .
S2 O17 1.593(6) .
S2 C20 1.745(7) .
S3 O24 1.410(5) .
S3 O25 1.424(6) .
S3 O23 1.591(5) .
S3 C39 1.740(7) .
C1 O2 1.260(7) .
C1 O3 1.273(7) .
C1 C2 1.490(9) .
C2 C3 1.381(8) .
C2 C7 1.400(9) .
C3 C4 1.389(9) .
C4 C5 1.397(9) .
C4 O6 1.398(7) .
C5 O5 1.353(8) .
C5 C6 1.391(9) .
C6 C7 1.370(9) .
C8 O5 1.424(9) .
C9 C14 1.365(9) .
C9 C10 1.391(9) .
C10 C11 1.400(10) .
C11 C12 1.364(9) .
C12 C13 1.375(8) .
C12 C15 1.498(9) .
C13 C14 1.389(9) .
C15 O9 1.225(7) .
C15 O10 1.273(7) .
C16 O14 1.233(7) .
C16 O4 1.260(7) .
C16 C17 1.498(9) .
C17 C22 1.381(9) .
C17 C18 1.386(8) .
C18 C19 1.368(9) .
C19 C20 1.390(9) .
C20 C21 1.379(9) .
C21 C22 1.380(10) .
C23 C24 1.357(9) .
C23 C28 1.387(10) .
C23 O17 1.396(9) .
C24 C25 1.382(9) .
C25 C26 1.391(8) .
C25 C30 1.495(9) .
C26 C27 1.379(9) .
C27 C28 1.385(11) .
C28 O18 1.351(8) .
C29 O18 1.454(9) .
C30 O19 1.247(8) .
C30 O20 1.279(8) .
C31 O21 1.260(7) .
C31 O13 1.281(7) .
C31 C32 1.496(9) .
C31 Pr1 3.049(7) 1_655
C32 C37 1.390(9) .
C32 C33 1.393(8) .
C33 C34 1.371(9) .
C34 C35 1.383(10) .
C35 O22 1.353(8) .
C35 C36 1.376(9) .
C36 C37 1.370(9) .
C36 O23 1.408(7) .
C38 O22 1.409(8) .
C39 C44 1.367(10) .
C39 C40 1.378(9) .
C40 C41 1.363(9) .
C41 C42 1.394(9) .
C42 C43 1.398(8) .
C42 C45 1.536(9) .
C43 C44 1.369(10) .
C45 O27 1.242(8) .
C45 O26 1.255(7) .
O9 Pr2 2.469(5) 2_667
O10 Pr1 2.352(4) 2_567
O13 Pr1 2.840(4) 1_655
O19 Pr2 2.472(4) 2_676
O20 Pr1 2.383(5) 2_576
O21 Pr1 2.492(5) 1_655
O26 Pr2 2.381(4) 1_665
O27 Pr1 2.458(4) 1_665
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 -0.020 0.000 0.000 526.8 5.1
2 0.000 0.500 0.500 16.3 5.5
3 0.295 0.683 0.440 30.9 6.5
4 0.705 0.317 0.560 30.9 6.7
