#------------------------------------------------------------------------------
#$Date: 2018-09-08 22:24:06 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104852.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_7104852
loop_
_publ_author_name
'Clarke, Paul A.'
'Arnold, Polly L.'
'Smith, Martin A.'
'Natrajan, Louise S.'
'Wilson, Claire'
'Chan, Chuen'
_publ_section_title
;
 Mechanistic insight into the lanthanide (III) salt catalysed
 monoacylation of symmetrical diols from structural models
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2588
_journal_page_last               2589
_journal_paper_doi               10.1039/b308171k
_journal_year                    2003
_chemical_formula_moiety         'C51 H81 O9 Pr'
_chemical_formula_sum            'C51 H81 O9 Pr'
_chemical_formula_weight         979.07
_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
'placed geometrically, except H61 and H62 located from difference map'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.191(7)
_cell_angle_beta                 81.482(6)
_cell_angle_gamma                81.016(5)
_cell_formula_units_Z            2
_cell_length_a                   10.576(3)
_cell_length_b                   12.662(4)
_cell_length_c                   20.988(6)
_cell_measurement_reflns_used    17476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     2706.3(14)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'SHELXL-97; enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39109
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL version 6.12; Bruker, 2001)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.55
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment
'riding model, except H61 and H62 (distance restraints applied)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         12439
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                10631
_reflns_number_total             12439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308171k.txt
_cod_data_source_block           PRMHBZ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104852
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr 0.217949(12) 0.744017(11) 0.241966(6) 0.02877(5) Uani 1 1 d . . .
O31 O 0.36583(16) 0.77010(13) 0.14334(8) 0.0362(4) Uani 1 1 d . . .
C31 C 0.4410(2) 0.7091(2) 0.10895(11) 0.0316(5) Uani 1 1 d . . .
C32 C 0.4839(2) 0.5997(2) 0.13090(11) 0.0340(5) Uani 1 1 d . . .
H32A H 0.5369 0.5599 0.1004 0.041 Uiso 1 1 calc R . .
O33 O 0.37947(16) 0.58674(13) 0.23909(7) 0.0353(4) Uani 1 1 d . . .
C33 C 0.4542(2) 0.54478(19) 0.19446(11) 0.0302(5) Uani 1 1 d . . .
O41 O 0.0603(2) 0.83762(15) 0.31624(9) 0.0537(5) Uani 1 1 d . . .
C41 C -0.0157(3) 0.9251(2) 0.31637(14) 0.0443(7) Uani 1 1 d . . .
C42 C -0.0228(2) 1.0079(2) 0.26283(14) 0.0425(6) Uani 1 1 d . . .
H42A H -0.0819 1.0716 0.2674 0.051 Uiso 1 1 calc R . .
O43 O 0.13552(16) 0.92219(14) 0.19123(8) 0.0402(4) Uani 1 1 d . . .
C43 C 0.0526(2) 1.0027(2) 0.20223(13) 0.0385(6) Uani 1 1 d . . .
O51 O 0.09674(17) 0.60535(14) 0.30458(8) 0.0383(4) Uani 1 1 d . . .
C51 C 0.0521(2) 0.52549(19) 0.29214(12) 0.0310(5) Uani 1 1 d . . .
C52 C 0.0411(2) 0.51040(19) 0.22900(12) 0.0347(5) Uani 1 1 d . . .
H52A H 0.0142 0.4445 0.2242 0.042 Uiso 1 1 calc R . .
O53 O 0.10754(18) 0.67446(14) 0.17206(8) 0.0389(4) Uani 1 1 d . . .
C53 C 0.0671(2) 0.58563(19) 0.17255(11) 0.0319(5) Uani 1 1 d . . .
O61 O 0.41251(15) 0.82268(13) 0.26677(7) 0.0297(3) Uani 1 1 d D . .
H61 H 0.4707(19) 0.847(2) 0.2403(11) 0.044 Uiso 1 1 d D . .
C61 C 0.4466(2) 0.81761(18) 0.33142(10) 0.0263(5) Uani 1 1 d . . .
H61A H 0.5427 0.8116 0.3282 0.032 Uiso 1 1 calc R . .
O62 O 0.27149(16) 0.71015(14) 0.36419(8) 0.0340(4) Uani 1 1 d D . .
H62 H 0.228(2) 0.7551(19) 0.3844(13) 0.051 Uiso 1 1 d D . .
C62 C 0.4051(2) 0.71074(18) 0.37022(11) 0.0274(5) Uani 1 1 d . . .
H62A H 0.4554 0.6512 0.3481 0.033 Uiso 1 1 calc R . .
O70 O 0.63531(17) 0.89195(15) 0.20466(9) 0.0436(4) Uani 1 1 d . . .
C71 C 0.5099(4) 1.0646(2) 0.18249(17) 0.0726(11) Uani 1 1 d . . .
H71A H 0.5149 1.1409 0.1635 0.109 Uiso 1 1 calc R . .
H71B H 0.4730 1.0592 0.2285 0.109 Uiso 1 1 calc R . .
H71C H 0.4550 1.0347 0.1585 0.109 Uiso 1 1 calc R . .
C72 C 0.6426(3) 1.0019(3) 0.17784(15) 0.0594(8) Uani 1 1 d . . .
H72A H 0.6809 1.0083 0.1315 0.071 Uiso 1 1 calc R . .
H72B H 0.6984 1.0320 0.2019 0.071 Uiso 1 1 calc R . .
C73 C 0.7564(3) 0.8245(3) 0.20001(15) 0.0562(8) Uani 1 1 d . . .
H73D H 0.8168 0.8492 0.2241 0.067 Uiso 1 1 calc R . .
H73E H 0.7941 0.8291 0.1537 0.067 Uiso 1 1 calc R . .
C74 C 0.7367(3) 0.7103(3) 0.22828(17) 0.0666(9) Uani 1 1 d . . .
H74A H 0.8196 0.6635 0.2250 0.100 Uiso 1 1 calc R . .
H74B H 0.6770 0.6863 0.2041 0.100 Uiso 1 1 calc R . .
H74C H 0.7005 0.7061 0.2743 0.100 Uiso 1 1 calc R . .
C310 C 0.4878(2) 0.7645(2) 0.03948(11) 0.0392(6) Uani 1 1 d . . .
C311 C 0.5692(4) 0.6872(3) -0.00275(14) 0.0660(10) Uani 1 1 d . . .
H31A H 0.6458 0.6526 0.0181 0.099 Uiso 1 1 calc R . .
H31B H 0.5960 0.7278 -0.0459 0.099 Uiso 1 1 calc R . .
H31C H 0.5183 0.6314 -0.0076 0.099 Uiso 1 1 calc R . .
C312 C 0.5702(5) 0.8485(3) 0.04683(17) 0.0933(15) Uani 1 1 d . . .
H31D H 0.6468 0.8119 0.0670 0.140 Uiso 1 1 calc R . .
H31E H 0.5201 0.8984 0.0745 0.140 Uiso 1 1 calc R . .
H31F H 0.5969 0.8892 0.0037 0.140 Uiso 1 1 calc R . .
C313 C 0.3706(4) 0.8189(4) 0.00728(17) 0.123(2) Uani 1 1 d . . .
H31G H 0.3185 0.7638 0.0027 0.184 Uiso 1 1 calc R . .
H31H H 0.3980 0.8588 -0.0360 0.184 Uiso 1 1 calc R . .
H31I H 0.3191 0.8694 0.0342 0.184 Uiso 1 1 calc R . .
C330 C 0.5156(2) 0.4272(2) 0.21537(12) 0.0361(5) Uani 1 1 d . . .
C331 C 0.6117(3) 0.4303(2) 0.26367(14) 0.0482(7) Uani 1 1 d . . .
H33D H 0.6801 0.4728 0.2412 0.072 Uiso 1 1 calc R . .
H33E H 0.6498 0.3562 0.2798 0.072 Uiso 1 1 calc R . .
H33F H 0.5661 0.4638 0.3005 0.072 Uiso 1 1 calc R . .
C332 C 0.4087(3) 0.3605(2) 0.25049(14) 0.0462(6) Uani 1 1 d . . .
H33A H 0.3480 0.3583 0.2199 0.069 Uiso 1 1 calc R . .
H33B H 0.3629 0.3940 0.2873 0.069 Uiso 1 1 calc R . .
H33C H 0.4469 0.2865 0.2667 0.069 Uiso 1 1 calc R . .
C410 C -0.1033(3) 0.9325(2) 0.38173(16) 0.0556(8) Uani 1 1 d . . .
C411 C -0.1829(5) 1.0421(3) 0.3850(2) 0.1076(18) Uani 1 1 d . . .
H41G H -0.2358 1.0611 0.3488 0.161 Uiso 1 1 calc R . .
H41H H -0.1254 1.0971 0.3815 0.161 Uiso 1 1 calc R . .
H41I H -0.2391 1.0391 0.4266 0.161 Uiso 1 1 calc R . .
C412 C -0.0177(4) 0.9018(4) 0.43829(17) 0.0939(14) Uani 1 1 d . . .
H41D H -0.0720 0.9060 0.4801 0.141 Uiso 1 1 calc R . .
H41E H 0.0463 0.9522 0.4319 0.141 Uiso 1 1 calc R . .
H41F H 0.0266 0.8277 0.4385 0.141 Uiso 1 1 calc R . .
C413 C -0.1925(3) 0.8457(3) 0.39031(18) 0.0704(10) Uani 1 1 d . . .
H41A H -0.2488 0.8634 0.3556 0.106 Uiso 1 1 calc R . .
H41B H -0.2452 0.8431 0.4330 0.106 Uiso 1 1 calc R . .
H41C H -0.1407 0.7750 0.3878 0.106 Uiso 1 1 calc R . .
C430 C 0.0415(3) 1.0964(2) 0.14364(15) 0.0496(7) Uani 1 1 d . . .
C431 C 0.1694(3) 1.1404(3) 0.1285(2) 0.0861(13) Uani 1 1 d . . .
H43G H 0.1845 1.1716 0.1656 0.129 Uiso 1 1 calc R . .
H43H H 0.1678 1.1966 0.0895 0.129 Uiso 1 1 calc R . .
H43I H 0.2386 1.0815 0.1206 0.129 Uiso 1 1 calc R . .
C432 C 0.0160(4) 1.0479(3) 0.08544(16) 0.0695(10) Uani 1 1 d . . .
H43D H 0.0079 1.1054 0.0473 0.104 Uiso 1 1 calc R . .
H43E H -0.0640 1.0150 0.0968 0.104 Uiso 1 1 calc R . .
H43F H 0.0880 0.9924 0.0752 0.104 Uiso 1 1 calc R . .
C433 C -0.0684(3) 1.1873(2) 0.15557(19) 0.0704(10) Uani 1 1 d . . .
H43A H -0.0541 1.2196 0.1924 0.106 Uiso 1 1 calc R . .
H43B H -0.1506 1.1576 0.1656 0.106 Uiso 1 1 calc R . .
H43C H -0.0708 1.2431 0.1163 0.106 Uiso 1 1 calc R . .
C510 C 0.0034(2) 0.4460(2) 0.35284(12) 0.0368(6) Uani 1 1 d . . .
C511 C -0.0225(3) 0.3392(2) 0.33668(16) 0.0605(8) Uani 1 1 d . . .
H51G H -0.0530 0.2925 0.3770 0.091 Uiso 1 1 calc R . .
H51H H 0.0573 0.3026 0.3160 0.091 Uiso 1 1 calc R . .
H51I H -0.0884 0.3539 0.3067 0.091 Uiso 1 1 calc R . .
C512 C 0.1035(3) 0.4230(3) 0.40078(16) 0.0662(10) Uani 1 1 d . . .
H51D H 0.0740 0.3725 0.4395 0.099 Uiso 1 1 calc R . .
H51E H 0.1150 0.4910 0.4138 0.099 Uiso 1 1 calc R . .
H51F H 0.1858 0.3909 0.3798 0.099 Uiso 1 1 calc R . .
C513 C -0.1230(3) 0.5029(2) 0.38366(15) 0.0531(7) Uani 1 1 d . . .
H51A H -0.1573 0.4548 0.4225 0.080 Uiso 1 1 calc R . .
H51B H -0.1857 0.5204 0.3520 0.080 Uiso 1 1 calc R . .
H51C H -0.1069 0.5698 0.3963 0.080 Uiso 1 1 calc R . .
C530 C 0.0475(3) 0.5631(2) 0.10507(13) 0.0433(6) Uani 1 1 d . . .
C531 C 0.1664(5) 0.4966(5) 0.0810(2) 0.150(3) Uani 1 1 d . . .
H53G H 0.2407 0.5352 0.0791 0.224 Uiso 1 1 calc R . .
H53H H 0.1592 0.4833 0.0372 0.224 Uiso 1 1 calc R . .
H53I H 0.1781 0.4272 0.1107 0.224 Uiso 1 1 calc R . .
C532 C -0.0721(5) 0.5049(4) 0.10891(19) 0.0991(16) Uani 1 1 d . . .
H53D H -0.0808 0.4916 0.0653 0.149 Uiso 1 1 calc R . .
H53E H -0.1494 0.5505 0.1250 0.149 Uiso 1 1 calc R . .
H53F H -0.0619 0.4356 0.1389 0.149 Uiso 1 1 calc R . .
C533 C 0.0176(5) 0.6678(3) 0.05999(16) 0.0852(13) Uani 1 1 d . . .
H53A H 0.0899 0.7100 0.0542 0.128 Uiso 1 1 calc R . .
H53B H -0.0607 0.7091 0.0787 0.128 Uiso 1 1 calc R . .
H53C H 0.0042 0.6527 0.0175 0.128 Uiso 1 1 calc R . .
C610 C 0.3894(2) 0.92107(18) 0.35829(11) 0.0277(5) Uani 1 1 d . . .
C611 C 0.4461(3) 0.9515(2) 0.40617(13) 0.0455(7) Uani 1 1 d . . .
H61E H 0.5174 0.9060 0.4236 0.055 Uiso 1 1 calc R . .
C612 C 0.3991(3) 1.0493(2) 0.42916(15) 0.0581(8) Uani 1 1 d . . .
H61B H 0.4389 1.0700 0.4618 0.070 Uiso 1 1 calc R . .
C613 C 0.2949(3) 1.1153(2) 0.40421(14) 0.0494(7) Uani 1 1 d . . .
H61F H 0.2628 1.1815 0.4196 0.059 Uiso 1 1 calc R . .
C614 C 0.2380(3) 1.0851(2) 0.35717(16) 0.0493(7) Uani 1 1 d . . .
H61D H 0.1659 1.1302 0.3403 0.059 Uiso 1 1 calc R . .
C615 C 0.2850(2) 0.9883(2) 0.33364(13) 0.0390(6) Uani 1 1 d . . .
H61C H 0.2453 0.9686 0.3006 0.047 Uiso 1 1 calc R . .
C620 C 0.4370(2) 0.68830(18) 0.43970(11) 0.0306(5) Uani 1 1 d . . .
C621 C 0.3510(3) 0.7191(2) 0.49185(12) 0.0422(6) Uani 1 1 d . . .
H62C H 0.2656 0.7514 0.4852 0.051 Uiso 1 1 calc R . .
C622 C 0.3900(3) 0.7026(3) 0.55342(13) 0.0525(7) Uani 1 1 d . . .
H62E H 0.3306 0.7229 0.5890 0.063 Uiso 1 1 calc R . .
C623 C 0.5139(3) 0.6571(3) 0.56386(14) 0.0565(8) Uani 1 1 d . . .
H62D H 0.5405 0.6482 0.6060 0.068 Uiso 1 1 calc R . .
C624 C 0.5988(3) 0.6245(3) 0.51258(15) 0.0633(9) Uani 1 1 d . . .
H62F H 0.6837 0.5913 0.5196 0.076 Uiso 1 1 calc R . .
C625 C 0.5603(3) 0.6402(2) 0.45098(13) 0.0483(7) Uani 1 1 d . . .
H62B H 0.6193 0.6176 0.4158 0.058 Uiso 1 1 calc R . .
C730 C 0.5888(3) 0.3723(2) 0.15923(14) 0.0481(7) Uani 1 1 d . . .
H73A H 0.5293 0.3694 0.1282 0.072 Uiso 1 1 calc R . .
H73B H 0.6259 0.2985 0.1766 0.072 Uiso 1 1 calc R . .
H73C H 0.6581 0.4140 0.1369 0.072 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'
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
_geom_angle_publ_flag
O53 Pr O43 87.67(6) . . y
O53 Pr O31 80.77(6) . . y
O43 Pr O31 78.28(6) . . y
O53 Pr O51 70.21(6) . . y
O43 Pr O51 127.57(6) . . y
O31 Pr O51 138.56(6) . . y
O53 Pr O33 88.27(6) . . y
O43 Pr O33 148.43(6) . . y
O31 Pr O33 70.17(5) . . ?
O51 Pr O33 79.79(6) . . ?
O53 Pr O41 108.85(7) . . ?
O43 Pr O41 67.80(6) . . ?
O31 Pr O41 143.93(6) . . ?
O51 Pr O41 75.32(6) . . ?
O33 Pr O41 142.33(6) . . ?
O53 Pr O61 152.31(6) . . ?
O43 Pr O61 88.91(6) . . ?
O31 Pr O61 71.63(6) . . ?
O51 Pr O61 131.24(6) . . ?
O33 Pr O61 80.45(6) . . ?
O41 Pr O61 95.16(7) . . ?
O53 Pr O62 141.61(6) . . ?
O43 Pr O62 120.08(6) . . ?
O31 Pr O62 127.66(6) . . ?
O51 Pr O62 71.71(5) . . ?
O33 Pr O62 80.41(5) . . ?
O41 Pr O62 65.21(7) . . ?
O61 Pr O62 61.26(5) . . y
C31 O31 Pr 135.79(15) . . ?
O31 C31 C32 124.3(2) . . ?
O31 C31 C310 115.0(2) . . ?
C32 C31 C310 120.7(2) . . ?
C33 C32 C31 124.6(2) . . ?
C33 O33 Pr 135.36(14) . . ?
O33 C33 C32 124.1(2) . . ?
O33 C33 C330 115.2(2) . . ?
C32 C33 C330 120.6(2) . . ?
C41 O41 Pr 140.12(18) . . ?
O41 C41 C42 123.8(2) . . ?
O41 C41 C410 114.2(3) . . ?
C42 C41 C410 122.0(2) . . ?
C41 C42 C43 123.5(2) . . ?
C43 O43 Pr 141.30(17) . . ?
O43 C43 C42 123.3(3) . . ?
O43 C43 C430 114.7(2) . . ?
C42 C43 C430 122.0(2) . . ?
C51 O51 Pr 135.33(15) . . ?
O51 C51 C52 123.9(2) . . ?
O51 C51 C510 114.9(2) . . ?
C52 C51 C510 121.2(2) . . ?
C53 C52 C51 124.4(2) . . ?
C53 O53 Pr 135.68(15) . . ?
O53 C53 C52 124.0(2) . . ?
O53 C53 C530 115.4(2) . . ?
C52 C53 C530 120.5(2) . . ?
C61 O61 Pr 124.53(12) . . y
O61 C61 C610 110.70(18) . . ?
O61 C61 C62 104.74(17) . . ?
C610 C61 C62 117.00(17) . . ?
C62 O62 Pr 114.29(12) . . y
O62 C62 C620 114.58(18) . . ?
O62 C62 C61 108.36(17) . . ?
C620 C62 C61 112.97(18) . . ?
C72 O70 C73 113.8(2) . . ?
O70 C72 C71 109.5(2) . . ?
O70 C73 C74 109.1(2) . . ?
C313 C310 C312 110.3(3) . . ?
C313 C310 C311 109.7(3) . . ?
C312 C310 C311 108.0(3) . . ?
C313 C310 C31 107.9(2) . . ?
C312 C310 C31 107.0(2) . . ?
C311 C310 C31 113.9(2) . . ?
C730 C330 C332 109.0(2) . . ?
C730 C330 C33 114.6(2) . . ?
C332 C330 C33 108.4(2) . . ?
C730 C330 C331 108.3(2) . . ?
C332 C330 C331 109.4(2) . . ?
C33 C330 C331 107.0(2) . . ?
C411 C410 C413 109.7(3) . . ?
C411 C410 C41 114.4(3) . . ?
C413 C410 C41 106.4(2) . . ?
C411 C410 C412 110.1(3) . . ?
C413 C410 C412 107.4(3) . . ?
C41 C410 C412 108.5(3) . . ?
C431 C430 C433 110.4(3) . . ?
C431 C430 C432 110.0(3) . . ?
C433 C430 C432 108.0(3) . . ?
C431 C430 C43 107.3(3) . . ?
C433 C430 C43 113.8(2) . . ?
C432 C430 C43 107.3(2) . . ?
C512 C510 C511 109.5(2) . . ?
C512 C510 C513 109.8(3) . . ?
C511 C510 C513 108.6(2) . . ?
C512 C510 C51 108.5(2) . . ?
C511 C510 C51 113.4(2) . . ?
C513 C510 C51 106.9(2) . . ?
C531 C530 C533 112.9(4) . . ?
C531 C530 C53 107.0(2) . . ?
C533 C530 C53 110.1(2) . . ?
C531 C530 C532 111.1(4) . . ?
C533 C530 C532 103.9(3) . . ?
C53 C530 C532 112.0(2) . . ?
C611 C610 C615 118.9(2) . . ?
C611 C610 C61 119.6(2) . . ?
C615 C610 C61 121.4(2) . . ?
C610 C611 C612 120.5(3) . . ?
C613 C612 C611 119.9(3) . . ?
C614 C613 C612 119.7(2) . . ?
C613 C614 C615 120.7(3) . . ?
C610 C615 C614 120.3(2) . . ?
C625 C620 C621 118.8(2) . . ?
C625 C620 C62 118.0(2) . . ?
C621 C620 C62 123.1(2) . . ?
C622 C621 C620 119.8(3) . . ?
C623 C622 C621 121.0(3) . . ?
C622 C623 C624 119.4(3) . . ?
C623 C624 C625 119.9(3) . . ?
C624 C625 C620 121.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr O53 2.3676(17) . y
Pr O43 2.3966(18) . y
Pr O31 2.4054(16) . y
Pr O51 2.4066(17) . y
Pr O33 2.4165(17) . y
Pr O41 2.4333(17) . y
Pr O61 2.5785(16) . y
Pr O62 2.6507(18) . y
O31 C31 1.264(3) . ?
C31 C32 1.402(3) . ?
C31 C310 1.541(3) . ?
C32 C33 1.399(3) . ?
O33 C33 1.273(3) . ?
C33 C330 1.539(3) . ?
O41 C41 1.263(3) . ?
C41 C42 1.389(4) . ?
C41 C410 1.547(4) . ?
C42 C43 1.405(3) . ?
O43 C43 1.270(3) . ?
C43 C430 1.544(4) . ?
O51 C51 1.264(3) . ?
C51 C52 1.398(3) . ?
C51 C510 1.546(3) . ?
C52 C53 1.396(3) . ?
O53 C53 1.262(3) . ?
C53 C530 1.545(3) . ?
O61 C61 1.442(3) . y
C61 C610 1.526(3) . ?
C61 C62 1.534(3) . ?
O62 C62 1.438(3) . y
C62 C620 1.510(3) . ?
O70 C72 1.410(3) . ?
O70 C73 1.425(3) . ?
C71 C72 1.500(5) . ?
C73 C74 1.490(5) . ?
C310 C313 1.508(4) . ?
C310 C312 1.518(5) . ?
C310 C311 1.524(4) . ?
C330 C730 1.529(3) . ?
C330 C332 1.534(4) . ?
C330 C331 1.548(4) . ?
C410 C411 1.515(4) . ?
C410 C413 1.525(4) . ?
C410 C412 1.554(5) . ?
C430 C431 1.510(4) . ?
C430 C433 1.531(4) . ?
C430 C432 1.540(5) . ?
C510 C512 1.526(4) . ?
C510 C511 1.528(4) . ?
C510 C513 1.530(4) . ?
C530 C531 1.479(5) . ?
C530 C533 1.496(4) . ?
C530 C532 1.545(5) . ?
C610 C611 1.384(3) . ?
C610 C615 1.386(3) . ?
C611 C612 1.405(4) . ?
C612 C613 1.381(4) . ?
C613 C614 1.369(4) . ?
C614 C615 1.398(4) . ?
C620 C625 1.385(3) . ?
C620 C621 1.390(3) . ?
C621 C622 1.383(4) . ?
C622 C623 1.378(4) . ?
C623 C624 1.378(4) . ?
C624 C625 1.383(4) . ?
