#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:59:09 +0300 (Fri, 06 May 2016) $
#$Revision: 182657 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224654.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_7224654
loop_
_publ_author_name
'Sun, Jing-Wen'
'Li, Shang-Ju'
'Yan, Peng-Fei'
'Yao, Xu'
'Li, Guang-Ming'
_publ_section_title
;
 In situ recrystallization of lanthanide coordination polymers: from 1D
 ladder chains to 1D linear chains
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3079
_journal_paper_doi               10.1039/C6CE00182C
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C58 H48 O31 Pr2'
_chemical_formula_sum            'C58 H48 O31 Pr2'
_chemical_formula_weight         1522.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3330(9)
_cell_length_b                   23.444(2)
_cell_length_c                   16.4638(15)
_cell_measurement_reflns_used    8555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.311
_cell_measurement_theta_min      2.464
_cell_volume                     3500.9(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15820
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+6.9056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                8920
_reflns_number_total             12306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00182c2.cif
_cod_data_source_block           3A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224648--7224657.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7224654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.2911(13) 1.0664(5) 0.0310(7) 0.054(3) Uani 1 1 d .
C2 C 0.2644(18) 1.1206(7) -0.0195(9) 0.079(4) Uani 1 1 d .
C3 C 0.2252(19) 1.1165(9) -0.1095(8) 0.094(5) Uani 1 1 d .
H3 H 0.2144 1.0811 -0.1356 0.113 Uiso 1 1 calc R
C4 C 0.205(2) 1.1633(10) -0.1536(10) 0.109(7) Uani 1 1 d .
H4 H 0.1765 1.1589 -0.2113 0.131 Uiso 1 1 calc R
C5 C 0.221(2) 1.2159(11) -0.1256(14) 0.115(6) Uani 1 1 d U
H5 H 0.2050 1.2474 -0.1611 0.137 Uiso 1 1 calc R
C6 C 0.263(2) 1.2215(9) -0.0392(13) 0.113(6) Uani 1 1 d .
H6 H 0.2819 1.2577 -0.0161 0.136 Uiso 1 1 calc R
C7 C 0.2785(16) 1.1733(5) 0.0151(9) 0.070(4) Uani 1 1 d .
H7 H 0.2976 1.1779 0.0728 0.084 Uiso 1 1 calc R
C8 C 0.3787(11) 1.0318(4) 0.1686(6) 0.039(2) Uani 1 1 d .
H8 H 0.3220 0.9969 0.1514 0.046 Uiso 1 1 calc R
C9 C 0.5420(10) 1.0212(4) 0.1705(6) 0.034(2) Uani 1 1 d .
C10 C 0.3629(11) 1.0501(4) 0.2565(6) 0.041(2) Uani 1 1 d .
H10 H 0.4012 1.0205 0.2980 0.049 Uiso 1 1 calc R
C11 C 0.1961(13) 1.0615(5) 0.2511(7) 0.055(3) Uani 1 1 d .
C12 C 0.4567(13) 1.1197(6) 0.3551(8) 0.061(3) Uani 1 1 d .
C13 C 0.5174(14) 1.1766(6) 0.3664(8) 0.064(3) Uani 1 1 d .
C14 C 0.5462(14) 1.2093(6) 0.3009(8) 0.065(3) Uani 1 1 d .
H14 H 0.5305 1.1930 0.2480 0.078 Uiso 1 1 calc R
C15 C 0.598(2) 1.2661(8) 0.3119(14) 0.109(7) Uani 1 1 d .
H15 H 0.6198 1.2877 0.2689 0.131 Uiso 1 1 calc R
C16 C 0.6138(19) 1.2872(7) 0.3942(14) 0.103(6) Uani 1 1 d .
H16 H 0.6460 1.3247 0.4040 0.123 Uiso 1 1 calc R
C17 C 0.585(2) 1.2565(8) 0.4631(14) 0.117(7) Uani 1 1 d .
H17 H 0.6046 1.2718 0.5167 0.140 Uiso 1 1 calc R
C18 C 0.5259(19) 1.2025(8) 0.4458(11) 0.096(5) Uani 1 1 d .
H18 H 0.4913 1.1828 0.4864 0.115 Uiso 1 1 calc R
C19 C 0.5289(14) 0.8912(7) -0.1250(8) 0.068(3) Uani 1 1 d .
C20 C 0.5123(16) 0.9337(8) -0.1912(8) 0.074(4) Uani 1 1 d .
C21 C 0.539(2) 0.9207(10) -0.2665(11) 0.116(6) Uani 1 1 d U
H21 H 0.5652 0.8837 -0.2769 0.139 Uiso 1 1 calc R
C22 C 0.528(3) 0.9594(11) -0.3245(15) 0.128(7) Uani 1 1 d U
H22 H 0.5392 0.9472 -0.3764 0.154 Uiso 1 1 calc R
C23 C 0.502(3) 1.0151(11) -0.3165(14) 0.134(8) Uani 1 1 d U
H23 H 0.5041 1.0414 -0.3585 0.161 Uiso 1 1 calc R
C24 C 0.469(3) 1.0317(10) -0.2368(13) 0.123(7) Uani 1 1 d U
H24 H 0.4425 1.0688 -0.2271 0.147 Uiso 1 1 calc R
C25 C 0.4798(18) 0.9892(10) -0.1760(9) 0.101(6) Uani 1 1 d .
H25 H 0.4645 0.9988 -0.1239 0.122 Uiso 1 1 calc R
C26 C 0.5051(13) 0.8729(4) 0.0128(6) 0.052(3) Uani 1 1 d .
H26 H 0.5287 0.8346 -0.0040 0.062 Uiso 1 1 calc R
C27 C 0.6280(11) 0.8923(5) 0.0856(6) 0.044(2) Uani 1 1 d .
C28 C 0.3476(12) 0.8716(5) 0.0309(6) 0.047(3) Uani 1 1 d .
H28 H 0.3064 0.9102 0.0262 0.057 Uiso 1 1 calc R
C29 C 0.3493(11) 0.8476(5) 0.1168(6) 0.042(2) Uani 1 1 d .
C30 C 0.1241(16) 0.8389(5) -0.0483(6) 0.056(3) Uani 1 1 d .
C31 C 0.0467(15) 0.8055(5) -0.1209(7) 0.055(3) Uani 1 1 d .
C32 C 0.1173(16) 0.7732(6) -0.1683(7) 0.066(3) Uani 1 1 d .
H32 H 0.2198 0.7725 -0.1536 0.079 Uiso 1 1 calc R
C33 C 0.0469(19) 0.7419(6) -0.2363(8) 0.077(4) Uani 1 1 d U
H33 H 0.0988 0.7204 -0.2673 0.092 Uiso 1 1 calc R
C34 C -0.1080(18) 0.7439(6) -0.2565(9) 0.085(5) Uani 1 1 d .
H34 H -0.1602 0.7246 -0.3035 0.102 Uiso 1 1 calc R
C35 C -0.184(2) 0.7740(7) -0.2083(9) 0.093(5) Uani 1 1 d .
H35 H -0.2868 0.7734 -0.2210 0.111 Uiso 1 1 calc R
C36 C -0.1069(18) 0.8047(6) -0.1413(8) 0.079(4) Uani 1 1 d .
H36 H -0.1578 0.8253 -0.1088 0.095 Uiso 1 1 calc R
C37 C 1.1330(15) 0.9532(6) 0.5117(9) 0.066(4) Uani 1 1 d .
C38 C 1.0862(12) 0.9466(5) 0.5896(6) 0.064(3) Uani 1 1 d GU
C39 C 1.0585(17) 0.8930(5) 0.6187(8) 0.147(8) Uani 1 1 d GU
H39 H 1.0663 0.8607 0.5873 0.177 Uiso 1 1 calc R
C40 C 1.0193(19) 0.8878(5) 0.6947(9) 0.216(13) Uani 1 1 d GU
H40 H 1.0007 0.8519 0.7142 0.259 Uiso 1 1 calc R
C41 C 1.0077(17) 0.9361(7) 0.7417(6) 0.105(5) Uani 1 1 d GU
H41 H 0.9814 0.9326 0.7925 0.126 Uiso 1 1 calc R
C42 C 1.0353(19) 0.9897(6) 0.7126(8) 0.182(11) Uani 1 1 d GU
H42 H 1.0276 1.0220 0.7440 0.218 Uiso 1 1 calc R
C43 C 1.0746(17) 0.9949(4) 0.6366(8) 0.149(8) Uani 1 1 d GU
H43 H 1.0931 1.0308 0.6171 0.178 Uiso 1 1 calc R
C44 C 1.1761(9) 0.9148(4) 0.3899(5) 0.0332(19) Uani 1 1 d .
H44 H 1.1527 0.9532 0.3672 0.040 Uiso 1 1 calc R
C45 C 1.3450(9) 0.9065(4) 0.4089(5) 0.0307(19) Uani 1 1 d .
C46 C 1.0992(10) 0.8725(4) 0.3266(6) 0.037(2) Uani 1 1 d .
H46 H 1.1299 0.8799 0.2747 0.045 Uiso 1 1 calc R
C47 C 0.9288(9) 0.8795(4) 0.3074(5) 0.0310(19) Uani 1 1 d .
C48 C 1.1197(17) 0.7759(12) 0.2945(15) 0.117(5) Uani 1 1 d DU
C49 C 1.1430(15) 0.7193(8) 0.3096(16) 0.185(6) Uani 1 1 d GDU
C50 C 1.169(2) 0.6770(12) 0.2555(11) 0.182(6) Uani 1 1 d GDU
H50 H 1.1754 0.6865 0.2017 0.219 Uiso 1 1 calc R
C51 C 1.184(2) 0.6205(10) 0.2819(15) 0.199(7) Uani 1 1 d GDU
H51 H 1.2012 0.5922 0.2457 0.238 Uiso 1 1 calc R
C52 C 1.174(2) 0.6063(9) 0.3623(17) 0.205(7) Uani 1 1 d GDU
H52 H 1.1842 0.5686 0.3800 0.246 Uiso 1 1 calc R
C53 C 1.148(2) 0.6486(12) 0.4164(11) 0.212(7) Uani 1 1 d GDU
H53 H 1.1414 0.6391 0.4702 0.254 Uiso 1 1 calc R
C54 C 1.133(2) 0.7051(11) 0.3900(14) 0.197(7) Uani 1 1 d GDU
H54 H 1.1157 0.7334 0.4262 0.236 Uiso 1 1 calc R
C55 C 0.568(2) 0.7330(7) 0.3101(11) 0.097(6) Uani 1 1 d .
H55A H 0.6634 0.7373 0.3470 0.146 Uiso 1 1 calc R
H55B H 0.5740 0.7074 0.2656 0.146 Uiso 1 1 calc R
H55C H 0.5003 0.7180 0.3405 0.146 Uiso 1 1 calc R
C56 C 0.819(3) 1.0980(11) 0.3364(16) 0.143(8) Uani 1 1 d U
H56A H 0.9012 1.1189 0.3692 0.215 Uiso 1 1 calc R
H56B H 0.7438 1.0946 0.3669 0.215 Uiso 1 1 calc R
H56C H 0.7807 1.1178 0.2848 0.215 Uiso 1 1 calc R
C57 C 0.691(2) 0.9829(8) 0.4701(10) 0.103(5) Uani 1 1 d U
H57A H 0.5947 0.9999 0.4624 0.154 Uiso 1 1 calc R
H57B H 0.7645 1.0104 0.4944 0.154 Uiso 1 1 calc R
H57C H 0.6975 0.9505 0.5065 0.154 Uiso 1 1 calc R
C58 C 0.8875(16) 1.0000(8) -0.0438(7) 0.071(3) Uani 1 1 d U
H58A H 0.9877 0.9969 -0.0487 0.106 Uiso 1 1 calc R
H58B H 0.8308 1.0205 -0.0910 0.106 Uiso 1 1 calc R
H58C H 0.8467 0.9625 -0.0423 0.106 Uiso 1 1 calc R
O1 O 0.3199(7) 1.0773(3) 0.1120(4) 0.0427(16) Uani 1 1 d .
O2 O 0.2882(11) 1.0178(4) 0.0040(5) 0.070(2) Uani 1 1 d .
O3 O 0.6055(8) 1.0503(3) 0.1277(4) 0.0435(16) Uani 1 1 d .
O4 O 0.6016(8) 0.9809(3) 0.2166(4) 0.0372(15) Uani 1 1 d .
O5 O 0.1152(8) 1.0184(3) 0.2319(5) 0.0477(18) Uani 1 1 d .
O6 O 0.1588(8) 1.1099(4) 0.2671(7) 0.083(3) Uani 1 1 d .
O7 O 0.4432(8) 1.0996(3) 0.2743(4) 0.0493(18) Uani 1 1 d .
O8 O 0.4235(13) 1.0922(5) 0.4100(6) 0.091(3) Uani 1 1 d .
O9 O 0.5592(15) 0.8424(6) -0.1328(8) 0.109(4) Uani 1 1 d U
O10 O 0.4946(11) 0.9104(4) -0.0565(5) 0.071(2) Uani 1 1 d .
O11 O 0.7019(10) 0.9348(3) 0.0744(5) 0.061(2) Uani 1 1 d .
O12 O 0.6481(7) 0.8633(3) 0.1511(4) 0.0412(16) Uani 1 1 d .
O13 O 0.3718(7) 0.8835(4) 0.1763(4) 0.0511(19) Uani 1 1 d .
O14 O 0.3425(9) 0.7943(4) 0.1248(5) 0.058(2) Uani 1 1 d .
O15 O 0.0596(10) 0.8671(4) -0.0045(5) 0.077(3) Uani 1 1 d .
O16 O 0.2684(10) 0.8377(4) -0.0355(5) 0.061(2) Uani 1 1 d .
O17 O 1.099(3) 1.0054(10) 0.4687(13) 0.086(5) Uani 0.50 1 d PU
O17' O 1.2217(18) 0.9895(7) 0.5119(10) 0.058(4) Uani 0.50 1 d PU
O18 O 1.1213(6) 0.9091(3) 0.4642(4) 0.0385(15) Uani 1 1 d .
O19 O 1.3997(6) 0.9165(3) 0.3460(4) 0.0336(14) Uani 1 1 d .
O20 O 1.4117(7) 0.8904(4) 0.4793(4) 0.0523(17) Uani 1 1 d .
O21 O 0.8556(8) 0.8406(3) 0.3259(5) 0.0423(16) Uani 1 1 d .
O22 O 0.8802(7) 0.9268(3) 0.2796(4) 0.0331(14) Uani 1 1 d .
O23 O 1.0731(13) 0.7891(5) 0.2206(9) 0.098(4) Uani 1 1 d D
O24 O 1.1391(8) 0.8163(3) 0.3505(5) 0.0532(19) Uani 1 1 d D
O25 O 0.8837(9) 1.0293(3) 0.0302(5) 0.056(2) Uani 1 1 d .
O26 O 1.0245(12) 0.9248(4) 0.1311(6) 0.080(3) Uani 1 1 d .
O27 O 0.8637(11) 1.0465(3) 0.3202(6) 0.068(3) Uani 1 1 d .
O28 O 0.5155(10) 0.7883(3) 0.2753(6) 0.065(2) Uani 1 1 d .
O29 O 0.6450(8) 0.8471(3) 0.4353(4) 0.0467(17) Uani 1 1 d .
O30 O 0.7122(9) 0.9654(3) 0.3931(4) 0.0521(19) Uani 1 1 d .
O31 O 0.8908(9) 1.1062(3) 0.1684(6) 0.060(2) Uani 1 1 d .
Pr1 Pr 0.85643(5) 1.000011(19) 0.17103(3) 0.03341(14) Uani 1 1 d .
Pr2 Pr 0.60241(5) 0.888148(17) 0.28919(3) 0.03047(13) 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'
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
O2 C1 O1 121.9(10) . .
O2 C1 C2 126.9(12) . .
O1 C1 C2 111.2(10) . .
C7 C2 C3 117.9(14) . .
C7 C2 C1 123.3(13) . .
C3 C2 C1 118.7(14) . .
C4 C3 C2 119.0(18) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 127.2(19) . .
C3 C4 H4 116.4 . .
C5 C4 H4 116.4 . .
C4 C5 C6 115(2) . .
C4 C5 H5 122.3 . .
C6 C5 H5 122.3 . .
C5 C6 C7 122(2) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C2 C7 C6 118.2(15) . .
C2 C7 H7 120.9 . .
C6 C7 H7 120.9 . .
O1 C8 C9 111.1(8) . .
O1 C8 C10 107.2(7) . .
C9 C8 C10 109.8(8) . .
O1 C8 H8 109.6 . .
C9 C8 H8 109.6 . .
C10 C8 H8 109.6 . .
O3 C9 O4 124.0(8) . .
O3 C9 C8 120.5(8) . .
O4 C9 C8 115.5(8) . .
O7 C10 C8 105.4(7) . .
O7 C10 C11 110.6(8) . .
C8 C10 C11 107.9(8) . .
O7 C10 H10 110.9 . .
C8 C10 H10 110.9 . .
C11 C10 H10 110.9 . .
O6 C11 O5 127.7(10) . .
O6 C11 C10 118.3(10) . .
O5 C11 C10 114.0(9) . .
O8 C12 O7 123.6(12) . .
O8 C12 C13 124.0(12) . .
O7 C12 C13 112.4(11) . .
C14 C13 C18 119.6(14) . .
C14 C13 C12 123.2(11) . .
C18 C13 C12 116.5(14) . .
C13 C14 C15 122.6(14) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C16 114(2) . .
C14 C15 H15 123.0 . .
C16 C15 H15 123.0 . .
C15 C16 C17 126.1(16) . .
C15 C16 H16 117.0 . .
C17 C16 H16 117.0 . .
C18 C17 C16 116.2(18) . .
C18 C17 H17 121.9 . .
C16 C17 H17 121.9 . .
C17 C18 C13 120.8(18) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
O9 C19 O10 121.9(14) . .
O9 C19 C20 124.2(13) . .
O10 C19 C20 113.6(13) . .
C21 C20 C25 118.4(17) . .
C21 C20 C19 121.3(17) . .
C25 C20 C19 120.1(12) . .
C22 C21 C20 121(2) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 126(2) . .
C21 C22 H22 116.9 . .
C23 C22 H22 116.9 . .
C22 C23 C24 115(2) . .
C22 C23 H23 122.4 . .
C24 C23 H23 122.4 . .
C25 C24 C23 117(2) . .
C25 C24 H24 121.4 . .
C23 C24 H24 121.4 . .
C20 C25 C24 121.8(18) . .
C20 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
O10 C26 C27 110.1(9) . .
O10 C26 C28 105.9(9) . .
C27 C26 C28 115.0(7) . .
O10 C26 H26 108.5 . .
C27 C26 H26 108.5 . .
C28 C26 H26 108.5 . .
O11 C27 O12 125.8(10) . .
O11 C27 C26 117.5(9) . .
O12 C27 C26 116.7(9) . .
O16 C28 C29 113.6(9) . .
O16 C28 C26 102.0(7) . .
C29 C28 C26 112.4(9) . .
O16 C28 H28 109.6 . .
C29 C28 H28 109.6 . .
C26 C28 H28 109.6 . .
O14 C29 O13 125.5(10) . .
O14 C29 C28 118.3(9) . .
O13 C29 C28 115.8(9) . .
O15 C30 O16 122.7(11) . .
O15 C30 C31 123.2(13) . .
O16 C30 C31 114.1(10) . .
C32 C31 C36 117.6(12) . .
C32 C31 C30 123.4(13) . .
C36 C31 C30 118.9(12) . .
C31 C32 C33 124.2(14) . .
C31 C32 H32 117.9 . .
C33 C32 H32 117.9 . .
C32 C33 C34 116.3(14) . .
C32 C33 H33 121.9 . .
C34 C33 H33 121.9 . .
C35 C34 C33 121.6(13) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C36 C35 C34 119.1(17) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C35 C36 C31 121.2(16) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
O17' C37 O18 122.4(12) . .
O17' C37 O17 56.8(13) . .
O18 C37 O17 114.4(14) . .
O17' C37 C38 115.4(13) . .
O18 C37 C38 116.8(11) . .
O17 C37 C38 117.2(13) . .
C39 C38 C43 120.0 . .
C39 C38 C37 121.2(10) . .
C43 C38 C37 118.8(10) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
O18 C44 C46 108.8(7) . .
O18 C44 C45 111.5(7) . .
C46 C44 C45 111.0(7) . .
O18 C44 H44 108.5 . .
C46 C44 H44 108.5 . .
C45 C44 H44 108.5 . .
O20 C45 O19 127.2(8) . .
O20 C45 C44 119.5(7) . .
O19 C45 C44 113.4(7) . .
O24 C46 C44 112.1(8) . .
O24 C46 C47 110.4(8) . .
C44 C46 C47 111.8(7) . .
O24 C46 H46 107.4 . .
C44 C46 H46 107.4 . .
C47 C46 H46 107.4 . .
O21 C47 O22 125.6(8) . .
O21 C47 C46 118.3(8) . .
O22 C47 C46 115.9(8) . .
O23 C48 O24 118(2) . .
O23 C48 C49 116(2) . .
O24 C48 C49 126(2) . .
C48 C49 C50 129(2) . .
C48 C49 C54 111(2) . .
C50 C49 C54 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
O28 C55 H55A 109.5 . .
O28 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O28 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O27 C56 H56A 109.5 . .
O27 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O27 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O30 C57 H57A 109.5 . .
O30 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O30 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O25 C58 H58A 109.5 . .
O25 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O25 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C1 O1 C8 117.8(8) . .
C9 O3 Pr1 96.7(6) . .
C9 O4 Pr2 154.2(6) . .
C9 O4 Pr1 90.0(5) . .
Pr2 O4 Pr1 112.2(2) . .
C11 O5 Pr1 136.7(7) . 1_455
C10 O7 C12 114.4(9) . .
C19 O10 C26 119.2(10) . .
C27 O11 Pr1 132.1(7) . .
C27 O12 Pr2 129.7(6) . .
C29 O13 Pr2 124.1(6) . .
C30 O16 C28 116.3(8) . .
O17' O17 C37 52.5(13) . .
C37 O17' O17 70.7(15) . .
C37 O18 C44 116.5(8) . .
C45 O19 Pr2 140.2(6) . 1_655
C47 O21 Pr2 98.9(6) . .
C47 O22 Pr1 148.8(5) . .
C47 O22 Pr2 87.3(5) . .
Pr1 O22 Pr2 110.1(2) . .
C48 O24 C46 120.1(14) . .
C58 O25 Pr1 134.5(8) . .
C56 O27 Pr1 128.0(13) . .
C55 O28 Pr2 137.4(10) . .
C57 O30 Pr2 134.7(9) . .
O11 Pr1 O5 139.9(3) . 1_655
O11 Pr1 O22 88.6(2) . .
O5 Pr1 O22 85.0(2) 1_655 .
O11 Pr1 O25 74.8(3) . .
O5 Pr1 O25 91.4(3) 1_655 .
O22 Pr1 O25 149.5(2) . .
O11 Pr1 O31 132.3(3) . .
O5 Pr1 O31 73.2(2) 1_655 .
O22 Pr1 O31 135.8(3) . .
O25 Pr1 O31 70.7(3) . .
O11 Pr1 O26 72.6(3) . .
O5 Pr1 O26 67.4(3) 1_655 .
O22 Pr1 O26 75.4(2) . .
O25 Pr1 O26 75.3(3) . .
O31 Pr1 O26 126.4(3) . .
O11 Pr1 O3 75.2(3) . .
O5 Pr1 O3 141.9(2) 1_655 .
O22 Pr1 O3 116.4(2) . .
O25 Pr1 O3 84.3(2) . .
O31 Pr1 O3 69.6(2) . .
O26 Pr1 O3 145.4(3) . .
O11 Pr1 O27 138.0(2) . .
O5 Pr1 O27 75.0(3) 1_655 .
O22 Pr1 O27 68.7(2) . .
O25 Pr1 O27 139.2(3) . .
O31 Pr1 O27 68.6(3) . .
O26 Pr1 O27 129.5(3) . .
O3 Pr1 O27 83.8(3) . .
O11 Pr1 O4 69.5(2) . .
O5 Pr1 O4 140.6(2) 1_655 .
O22 Pr1 O4 67.32(19) . .
O25 Pr1 O4 126.6(2) . .
O31 Pr1 O4 107.1(2) . .
O26 Pr1 O4 126.4(3) . .
O3 Pr1 O4 49.23(19) . .
O27 Pr1 O4 69.2(2) . .
O19 Pr2 O28 91.5(3) 1_455 .
O19 Pr2 O12 138.3(2) 1_455 .
O28 Pr2 O12 79.4(3) . .
O19 Pr2 O4 91.8(2) 1_455 .
O28 Pr2 O4 145.3(3) . .
O12 Pr2 O4 75.3(2) . .
O19 Pr2 O13 71.36(19) 1_455 .
O28 Pr2 O13 71.5(3) . .
O12 Pr2 O13 67.1(2) . .
O4 Pr2 O13 77.0(3) . .
O19 Pr2 O29 72.3(2) 1_455 .
O28 Pr2 O29 72.7(3) . .
O12 Pr2 O29 139.3(2) . .
O4 Pr2 O29 140.6(2) . .
O13 Pr2 O29 127.3(2) . .
O19 Pr2 O30 76.6(2) 1_455 .
O28 Pr2 O30 144.2(3) . .
O12 Pr2 O30 131.1(2) . .
O4 Pr2 O30 69.8(2) . .
O13 Pr2 O30 132.4(3) . .
O29 Pr2 O30 71.5(2) . .
O19 Pr2 O21 143.2(2) 1_455 .
O28 Pr2 O21 82.7(3) . .
O12 Pr2 O21 76.4(2) . .
O4 Pr2 O21 113.2(2) . .
O13 Pr2 O21 138.2(2) . .
O29 Pr2 O21 71.3(2) . .
O30 Pr2 O21 87.0(3) . .
O19 Pr2 O22 139.8(2) 1_455 .
O28 Pr2 O22 126.4(3) . .
O12 Pr2 O22 70.2(2) . .
O4 Pr2 O22 65.5(2) . .
O13 Pr2 O22 128.6(2) . .
O29 Pr2 O22 103.7(2) . .
O30 Pr2 O22 64.7(2) . .
O21 Pr2 O22 48.25(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.221(13) .
C1 O1 1.322(13) .
C1 C2 1.506(17) .
C2 C7 1.35(2) .
C2 C3 1.442(19) .
C3 C4 1.31(2) .
C3 H3 0.9300 .
C4 C5 1.31(3) .
C4 H4 0.9300 .
C5 C6 1.39(3) .
C5 H5 0.9300 .
C6 C7 1.43(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.437(12) .
C8 C9 1.537(13) .
C8 C10 1.550(13) .
C8 H8 0.9800 .
C9 O3 1.229(11) .
C9 O4 1.257(11) .
C10 O7 1.376(12) .
C10 C11 1.561(14) .
C10 H10 0.9800 .
C11 O6 1.233(13) .
C11 O5 1.256(13) .
C12 O8 1.209(16) .
C12 O7 1.388(14) .
C12 C13 1.444(19) .
C13 C14 1.40(2) .
C13 C18 1.43(2) .
C14 C15 1.41(2) .
C14 H14 0.9300 .
C15 C16 1.42(3) .
C15 H15 0.9300 .
C16 C17 1.42(3) .
C16 H16 0.9300 .
C17 C18 1.38(2) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O9 1.191(19) .
C19 O10 1.323(14) .
C19 C20 1.46(2) .
C20 C21 1.36(2) .
C20 C25 1.37(3) .
C21 C22 1.30(3) .
C21 H21 0.9300 .
C22 C23 1.34(3) .
C22 H22 0.9300 .
C23 C24 1.47(3) .
C23 H23 0.9300 .
C24 C25 1.40(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O10 1.424(13) .
C26 C27 1.519(15) .
C26 C28 1.568(15) .
C26 H26 0.9800 .
C27 O11 1.251(13) .
C27 O12 1.251(12) .
C28 O16 1.412(12) .
C28 C29 1.519(14) .
C28 H28 0.9800 .
C29 O14 1.261(13) .
C29 O13 1.271(12) .
C30 O15 1.234(14) .
C30 O16 1.314(16) .
C30 C31 1.468(16) .
C31 C32 1.363(18) .
C31 C36 1.39(2) .
C32 C33 1.371(17) .
C32 H32 0.9300 .
C33 C34 1.41(2) .
C33 H33 0.9300 .
C34 C35 1.38(2) .
C34 H34 0.9300 .
C35 C36 1.372(18) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O17' 1.188(19) .
C37 O18 1.286(14) .
C37 O17 1.41(3) .
C37 C38 1.457(15) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O18 1.439(10) .
C44 C46 1.494(13) .
C44 C45 1.545(12) .
C44 H44 0.9800 .
C45 O20 1.239(11) .
C45 O19 1.279(10) .
C46 O24 1.400(12) .
C46 C47 1.555(12) .
C46 H46 0.9800 .
C47 O21 1.222(11) .
C47 O22 1.244(11) .
C48 O23 1.23(2) .
C48 O24 1.30(2) .
C48 C49 1.36(3) .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O28 1.453(17) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 O27 1.32(3) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 O30 1.392(17) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 O25 1.407(15) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O3 Pr1 2.569(7) .
O4 Pr2 2.480(6) .
O4 Pr1 2.695(6) .
O5 Pr1 2.426(7) 1_455
O11 Pr1 2.422(8) .
O12 Pr2 2.480(6) .
O13 Pr2 2.493(6) .
O17 O17' 1.25(3) .
O19 Pr2 2.394(6) 1_655
O21 Pr2 2.553(7) .
O22 Pr1 2.450(6) .
O22 Pr2 2.786(6) .
O25 Pr1 2.488(7) .
O26 Pr1 2.547(7) .
O27 Pr1 2.674(8) .
O28 Pr2 2.471(8) .
O29 Pr2 2.533(6) .
O30 Pr2 2.535(7) .
O31 Pr1 2.511(8) .
Pr1 O5 2.426(8) 1_655
Pr2 O19 2.394(6) 1_455
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 -0.274 0.166 -0.024 117.0 21.5
2 0.194 0.209 0.483 100.6 21.0
3 -0.194 0.709 0.517 100.6 20.8
4 0.273 0.666 1.024 117.0 21.9
