#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117271.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_4117271
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C104 H214 Co6 N0 O62 P6 Pr8'
_chemical_formula_weight         4123.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5082(18)
_cell_length_b                   16.7659(10)
_cell_length_c                   34.054(2)
_cell_measurement_temperature    100(2)
_cell_volume                     16280.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56930
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  0.5785
_exptl_absorpt_correction_T_min  0.2927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             8232
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.999
_refine_diff_density_min         -2.856
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         14225
_refine_ls_number_restraints     1673
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.1250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1600.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3021
_refine_ls_wR_factor_ref         0.3311
_reflns_number_gt                8862
_reflns_number_total             14225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_004.cif
_cod_data_source_block           coprm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4117271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Pr1 Pr 0.50459(5) 0.52903(9) 0.19520(5) 0.0579(4) Uani 1 1 d U . .
Pr2 Pr 0.38885(5) 0.81012(9) 0.27769(4) 0.0542(4) Uani 1 1 d U . .
Pr3 Pr 0.38870(5) 0.80202(9) 0.16003(4) 0.0537(4) Uani 1 1 d U A .
Pr4 Pr 0.45455(6) 0.77056(11) 0.07719(5) 0.0654(5) Uani 1 1 d U A .
Co1 Co 0.44431(7) 0.66795(11) 0.23387(6) 0.0082(4) Uani 1 1 d U . .
Co2 Co 0.51492(9) 0.61733(17) 0.04741(7) 0.0323(6) Uani 1 1 d U . .
Co3 Co 0.57143(8) 0.75783(15) 0.10771(7) 0.0235(5) Uani 1 1 d U . .
P1 P 0.40615(15) 0.6309(3) 0.13595(13) 0.0234(9) Uani 1 1 d U . .
P2 P 0.39534(15) 0.6392(3) 0.30861(14) 0.0234(9) Uani 1 1 d U . .
P3 P 0.50497(15) 0.8697(2) 0.15254(12) 0.0146(8) Uani 1 1 d U A .
O1 O 0.5025(4) 0.6661(6) 0.2118(3) 0.0149(17) Uani 1 1 d U . .
H1A H 0.5043 0.7060 0.1905 0.018 Uiso 1 1 calc R . .
O2 O 0.4534(4) 0.5430(7) 0.2368(3) 0.0201(19) Uani 1 1 d U . .
H2D H 0.4239 0.5111 0.2285 0.024 Uiso 1 1 calc R . .
O3 O 0.4297(4) 0.7897(6) 0.2278(3) 0.0188(16) Uani 1 1 d U A .
H3D H 0.4592 0.8218 0.2338 0.023 Uiso 1 1 calc R . .
O4 O 0.5124(4) 0.6748(8) 0.0980(4) 0.0290(18) Uani 1 1 d U . .
H4D H 0.5104 0.6410 0.1217 0.035 Uiso 1 1 calc R . .
O5 O 0.3972(4) 0.6662(7) 0.1752(3) 0.0229(17) Uani 1 1 d U A .
O6 O 0.4098(4) 0.7048(8) 0.1102(4) 0.0290(17) Uani 1 1 d U A .
O7 O 0.4482(4) 0.5767(7) 0.1432(3) 0.024(2) Uani 1 1 d U A .
O8 O 0.3923(4) 0.6714(7) 0.2654(3) 0.0217(17) Uani 1 1 d U A .
O9 O 0.3992(4) 0.7180(7) 0.3344(4) 0.026(2) Uani 1 1 d U . .
O10 O 0.4534(4) 0.8372(7) 0.1444(4) 0.0277(17) Uani 1 1 d U . .
O11 O 0.5180(5) 0.8391(7) 0.1146(4) 0.0298(18) Uani 1 1 d U . .
O12 O 0.3908(5) 0.8449(9) 0.0549(4) 0.041(2) Uani 1 1 d U . .
O13 O 0.3458(5) 0.8493(9) 0.0996(4) 0.043(3) Uani 1 1 d U . .
O14 O 0.3785(4) 0.9268(7) 0.1820(4) 0.027(2) Uani 1 1 d U . .
O15 O 0.3816(4) 0.9335(8) 0.2481(4) 0.032(2) Uani 1 1 d U . .
O16 O 0.3198(5) 0.7799(8) 0.1766(5) 0.041(2) Uani 1 1 d U . .
O17 O 0.3145(5) 0.7977(9) 0.2384(5) 0.042(2) Uani 1 1 d U . .
O18 O 0.3627(5) 0.8760(9) 0.3238(4) 0.043(3) Uani 1 1 d U . .
O19 O 0.4663(9) 0.4037(14) 0.1852(8) 0.046(3) Uani 0.672(15) 1 d PU A 1
O20 O 0.5006(11) 0.430(2) 0.1424(9) 0.042(3) Uani 0.672(15) 1 d PU A 1
C48 C 0.4728(10) 0.3868(16) 0.1548(9) 0.048(3) Uani 0.672(15) 1 d PDU A 1
C49 C 0.4542(7) 0.3093(15) 0.1337(6) 0.060(4) Uani 0.672(15) 1 d PDU A 1
C50 C 0.4821(12) 0.2398(15) 0.1560(11) 0.075(6) Uani 0.672(15) 1 d PDU A 1
H50A H 0.5155 0.2484 0.1583 0.112 Uiso 0.672(15) 1 calc PR A 1
H50B H 0.4719 0.1904 0.1409 0.112 Uiso 0.672(15) 1 calc PR A 1
H50C H 0.4769 0.2355 0.1832 0.112 Uiso 0.672(15) 1 calc PR A 1
C51 C 0.4032(8) 0.299(2) 0.1332(11) 0.072(6) Uani 0.672(15) 1 d PDU A 1
H51A H 0.3918 0.2478 0.1200 0.108 Uiso 0.672(15) 1 calc PR A 1
H51B H 0.3848 0.3426 0.1181 0.108 Uiso 0.672(15) 1 calc PR A 1
H51C H 0.4001 0.2983 0.1612 0.108 Uiso 0.672(15) 1 calc PR A 1
C52 C 0.4586(12) 0.310(2) 0.0905(7) 0.070(6) Uani 0.672(15) 1 d PDU A 1
H52A H 0.4917 0.3158 0.0906 0.105 Uiso 0.672(15) 1 calc PR A 1
H52B H 0.4407 0.3552 0.0759 0.105 Uiso 0.672(15) 1 calc PR A 1
H52C H 0.4463 0.2602 0.0770 0.105 Uiso 0.672(15) 1 calc PR A 1
O2W O 0.5623(10) 0.4151(15) 0.2156(8) 0.055(4) Uani 0.672(15) 1 d PU A 1
H2WA H 0.5925 0.4192 0.2107 0.066 Uiso 0.672(15) 1 d PR A 1
H2WB H 0.5536 0.3679 0.2273 0.066 Uiso 0.672(15) 1 d PR A 1
O19' O 0.5380(18) 0.408(3) 0.2167(12) 0.045(4) Uani 0.328(15) 1 d PDU A 2
O20' O 0.510(2) 0.425(4) 0.1493(17) 0.043(3) Uani 0.328(15) 1 d PDU A 2
C48' C 0.5281(19) 0.386(3) 0.1804(11) 0.046(3) Uani 0.328(15) 1 d PDU A 2
C49' C 0.5376(12) 0.297(3) 0.1770(9) 0.051(4) Uani 0.328(15) 1 d PDU A 2
C50' C 0.513(2) 0.262(3) 0.1363(14) 0.058(7) Uani 0.328(15) 1 d PDU A 2
H50D H 0.5183 0.2039 0.1368 0.086 Uiso 0.328(15) 1 calc PR A 2
H50E H 0.5248 0.2860 0.1148 0.086 Uiso 0.328(15) 1 calc PR A 2
H50F H 0.4790 0.2718 0.1308 0.086 Uiso 0.328(15) 1 calc PR A 2
C51' C 0.522(2) 0.246(3) 0.2081(17) 0.058(7) Uani 0.328(15) 1 d PDU A 2
H51D H 0.5243 0.1900 0.2013 0.087 Uiso 0.328(15) 1 calc PR A 2
H51E H 0.4901 0.2598 0.2081 0.087 Uiso 0.328(15) 1 calc PR A 2
H51F H 0.5432 0.2566 0.2351 0.087 Uiso 0.328(15) 1 calc PR A 2
C52' C 0.5890(15) 0.278(4) 0.1824(18) 0.056(7) Uani 0.328(15) 1 d PDU A 2
H52D H 0.5926 0.2201 0.1795 0.084 Uiso 0.328(15) 1 calc PR A 2
H52E H 0.6069 0.2946 0.2095 0.084 Uiso 0.328(15) 1 calc PR A 2
H52F H 0.6006 0.3058 0.1617 0.084 Uiso 0.328(15) 1 calc PR A 2
O2W' O 0.4467(17) 0.414(3) 0.1862(15) 0.038(4) Uani 0.328(15) 1 d PU A 2
H2WC H 0.4207 0.4214 0.1922 0.046 Uiso 0.328(15) 1 d PR A 2
H2WD H 0.4522 0.3699 0.1762 0.046 Uiso 0.328(15) 1 d PR A 2
O22 O 0.4355(4) 0.5813(7) 0.3248(3) 0.024(2) Uani 1 1 d U . .
O23 O 0.4713(5) 0.6296(9) -0.0089(4) 0.045(3) Uani 1 1 d U . .
O24 O 0.4278(5) 0.6851(10) 0.0268(5) 0.052(3) Uani 1 1 d U . .
O25 O 0.5765(5) 0.6046(9) 0.0351(4) 0.045(3) Uani 1 1 d U . .
O26 O 0.6144(5) 0.6809(9) 0.0855(5) 0.047(3) Uani 1 1 d U . .
O27 O 0.5260(6) 0.7702(10) 0.0441(4) 0.049(2) Uani 1 1 d U . .
O28 O 0.4748(6) 0.8577(11) 0.0281(5) 0.059(3) Uani 1 1 d U . .
O29 O 0.6223(5) 0.8427(9) 0.1114(4) 0.041(3) Uani 1 1 d U . .
O30 O 0.5344(4) 0.8408(7) 0.1936(4) 0.024(2) Uani 1 1 d U . .
O1W O 0.4963(5) 0.5003(9) 0.0582(4) 0.048(3) Uani 1 1 d U . .
H31D H 0.4746 0.4931 0.0702 0.058 Uiso 1 1 d R . .
H31E H 0.5103 0.4605 0.0514 0.058 Uiso 1 1 d R . .
C1 C 0.3540(7) 0.5749(13) 0.1107(6) 0.039(3) Uani 1 1 d U A .
C2 C 0.3124(7) 0.6296(15) 0.0977(7) 0.050(4) Uani 1 1 d U . .
H2A H 0.2847 0.5986 0.0841 0.075 Uiso 1 1 calc R A .
H2B H 0.3188 0.6699 0.0790 0.075 Uiso 1 1 calc R . .
H2C H 0.3067 0.6561 0.1217 0.075 Uiso 1 1 calc R . .
C3 C 0.3636(8) 0.5312(14) 0.0726(6) 0.044(4) Uani 1 1 d U . .
H3A H 0.3357 0.5007 0.0587 0.066 Uiso 1 1 calc R A .
H3B H 0.3902 0.4948 0.0816 0.066 Uiso 1 1 calc R . .
H3C H 0.3708 0.5708 0.0540 0.066 Uiso 1 1 calc R . .
C4 C 0.3446(8) 0.5120(15) 0.1415(7) 0.052(5) Uani 1 1 d U . .
H4A H 0.3167 0.4808 0.1286 0.077 Uiso 1 1 calc R A .
H4B H 0.3396 0.5393 0.1654 0.077 Uiso 1 1 calc R . .
H4C H 0.3717 0.4763 0.1497 0.077 Uiso 1 1 calc R . .
C5 C 0.3405(7) 0.5871(14) 0.3061(7) 0.044(3) Uani 1 1 d U A .
C6 C 0.3290(8) 0.5383(15) 0.2686(7) 0.052(4) Uani 1 1 d U . .
H6A H 0.2997 0.5094 0.2667 0.077 Uiso 1 1 calc R A .
H6B H 0.3544 0.5001 0.2694 0.077 Uiso 1 1 calc R . .
H6C H 0.3254 0.5732 0.2449 0.077 Uiso 1 1 calc R . .
C7 C 0.3019(7) 0.6554(14) 0.3099(7) 0.048(4) Uani 1 1 d U . .
H7A H 0.2718 0.6297 0.3093 0.072 Uiso 1 1 calc R A .
H7B H 0.2976 0.6928 0.2871 0.072 Uiso 1 1 calc R . .
H7C H 0.3131 0.6844 0.3356 0.072 Uiso 1 1 calc R . .
C8 C 0.3472(8) 0.5309(14) 0.3433(7) 0.048(4) Uani 1 1 d U . .
H8A H 0.3176 0.5034 0.3423 0.072 Uiso 1 1 calc R A .
H8B H 0.3566 0.5624 0.3684 0.072 Uiso 1 1 calc R . .
H8C H 0.3715 0.4915 0.3428 0.072 Uiso 1 1 calc R . .
C9 C 0.5030(6) 0.9774(10) 0.1525(5) 0.025(3) Uani 1 1 d U . .
C10 C 0.4597(7) 1.0044(11) 0.1182(6) 0.032(4) Uani 1 1 d U A .
H10A H 0.4578 1.0627 0.1178 0.048 Uiso 1 1 calc R . .
H10B H 0.4311 0.9821 0.1234 0.048 Uiso 1 1 calc R . .
H10C H 0.4630 0.9852 0.0919 0.048 Uiso 1 1 calc R . .
C11 C 0.5488(7) 1.0104(11) 0.1453(6) 0.030(4) Uani 1 1 d U A .
H11A H 0.5480 1.0688 0.1457 0.045 Uiso 1 1 calc R . .
H11B H 0.5521 0.9921 0.1189 0.045 Uiso 1 1 calc R . .
H11C H 0.5754 0.9913 0.1668 0.045 Uiso 1 1 calc R . .
C12 C 0.4969(7) 1.0060(11) 0.1934(5) 0.030(4) Uani 1 1 d U A .
H12A H 0.4960 1.0644 0.1938 0.045 Uiso 1 1 calc R . .
H12B H 0.5233 0.9870 0.2152 0.045 Uiso 1 1 calc R . .
H12C H 0.4675 0.9848 0.1975 0.045 Uiso 1 1 calc R . .
C13 C 0.3730(5) 0.9633(9) 0.2131(5) 0.031(3) Uani 1 1 d DU A .
C14 C 0.3522(4) 1.0468(9) 0.2068(4) 0.041(3) Uani 1 1 d DU . .
C15 C 0.3122(7) 1.0494(14) 0.1685(6) 0.073(5) Uani 1 1 d DU A .
H15A H 0.2990 1.1033 0.1648 0.109 Uiso 1 1 calc R . .
H15B H 0.2878 1.0115 0.1710 0.109 Uiso 1 1 calc R . .
H15C H 0.3240 1.0351 0.1450 0.109 Uiso 1 1 calc R . .
C16 C 0.3888(8) 1.1068(11) 0.2025(7) 0.077(6) Uani 1 1 d DU A .
H16A H 0.3749 1.1602 0.1989 0.115 Uiso 1 1 calc R . .
H16B H 0.4004 1.0932 0.1788 0.115 Uiso 1 1 calc R . .
H16C H 0.4149 1.1059 0.2270 0.115 Uiso 1 1 calc R . .
C17 C 0.3332(8) 1.0708(13) 0.2422(6) 0.065(5) Uani 1 1 d DU A .
H17A H 0.3206 1.1251 0.2378 0.098 Uiso 1 1 calc R . .
H17B H 0.3584 1.0691 0.2673 0.098 Uiso 1 1 calc R . .
H17C H 0.3082 1.0339 0.2443 0.098 Uiso 1 1 calc R . .
C18 C 0.2982(8) 0.7869(13) 0.2023(7) 0.043(3) Uani 1 1 d U A .
C19 C 0.2437(8) 0.7843(15) 0.1869(8) 0.050(3) Uani 1 1 d U . .
C20 C 0.2302(10) 0.7029(17) 0.1790(9) 0.066(5) Uani 1 1 d U A .
H20A H 0.2450 0.6812 0.1587 0.099 Uiso 1 1 calc R . .
H20B H 0.1960 0.6996 0.1688 0.099 Uiso 1 1 calc R . .
H20C H 0.2402 0.6721 0.2042 0.099 Uiso 1 1 calc R . .
C21 C 0.2278(10) 0.8303(19) 0.1515(9) 0.073(5) Uani 1 1 d U A .
H21A H 0.2406 0.8087 0.1299 0.109 Uiso 1 1 calc R . .
H21B H 0.2382 0.8856 0.1571 0.109 Uiso 1 1 calc R . .
H21C H 0.1935 0.8287 0.1429 0.109 Uiso 1 1 calc R . .
C22 C 0.2211(9) 0.8191(17) 0.2194(9) 0.066(5) Uani 1 1 d U A .
H22A H 0.1869 0.8179 0.2091 0.098 Uiso 1 1 calc R . .
H22B H 0.2316 0.8742 0.2254 0.098 Uiso 1 1 calc R . .
H22C H 0.2305 0.7870 0.2442 0.098 Uiso 1 1 calc R . .
C23 C 0.3558(9) 0.8661(14) 0.0652(7) 0.047(3) Uani 1 1 d U A .
C24 C 0.3168(9) 0.9119(15) 0.0340(7) 0.052(3) Uani 1 1 d U . .
C25 C 0.3274(9) 0.9181(17) -0.0058(7) 0.062(5) Uani 1 1 d U A .
H25A H 0.3244 0.8655 -0.0187 0.093 Uiso 1 1 calc R . .
H25B H 0.3596 0.9377 -0.0020 0.093 Uiso 1 1 calc R . .
H25C H 0.3055 0.9553 -0.0231 0.093 Uiso 1 1 calc R . .
C26 C 0.2709(10) 0.863(2) 0.0279(9) 0.076(6) Uani 1 1 d U A .
H26A H 0.2753 0.8103 0.0175 0.114 Uiso 1 1 calc R . .
H26B H 0.2454 0.8910 0.0085 0.114 Uiso 1 1 calc R . .
H26C H 0.2629 0.8581 0.0540 0.114 Uiso 1 1 calc R . .
C27 C 0.3233(12) 1.0050(18) 0.0511(10) 0.081(6) Uani 1 1 d U A .
H27A H 0.3173 1.0073 0.0780 0.121 Uiso 1 1 calc R . .
H27B H 0.3011 1.0397 0.0324 0.121 Uiso 1 1 calc R . .
H27C H 0.3554 1.0228 0.0529 0.121 Uiso 1 1 calc R . .
C28 C 0.5145(8) 0.8291(13) 0.0272(6) 0.058(2) Uani 1 1 d DU A .
C29 C 0.5431(7) 0.8739(9) 0.0032(5) 0.080(4) Uani 1 1 d DU . .
C30 C 0.5847(8) 0.8199(17) 0.0064(9) 0.104(6) Uani 1 1 d DU A .
H30A H 0.5756 0.7750 -0.0124 0.157 Uiso 1 1 calc R . .
H30B H 0.5956 0.7998 0.0343 0.157 Uiso 1 1 calc R . .
H30C H 0.6101 0.8499 -0.0006 0.157 Uiso 1 1 calc R . .
C31 C 0.5095(11) 0.8784(11) -0.0385(6) 0.104(6) Uani 1 1 d DU A .
H31A H 0.5049 0.8249 -0.0505 0.157 Uiso 1 1 calc R . .
H31B H 0.5224 0.9137 -0.0558 0.157 Uiso 1 1 calc R . .
H31C H 0.4793 0.8995 -0.0361 0.157 Uiso 1 1 calc RD . .
C32 C 0.5535(10) 0.9514(11) 0.0259(9) 0.103(6) Uani 1 1 d DU A .
H32A H 0.5717 0.9859 0.0124 0.154 Uiso 1 1 calc R . .
H32B H 0.5715 0.9410 0.0538 0.154 Uiso 1 1 calc R . .
H32C H 0.5239 0.9779 0.0262 0.154 Uiso 1 1 calc R . .
C33 C 0.6460(8) 0.8750(14) 0.1413(6) 0.049(3) Uani 1 1 d DU . .
C34 C 0.6830(7) 0.9362(12) 0.1340(4) 0.062(4) Uani 1 1 d DU . .
C36 C 0.7021(8) 0.9118(15) 0.0991(7) 0.068(5) Uani 1 1 d DU A .
H36A H 0.7266 0.9494 0.0965 0.103 Uiso 1 1 calc R . .
H36B H 0.6767 0.9121 0.0740 0.103 Uiso 1 1 calc R . .
H36C H 0.7154 0.8581 0.1040 0.103 Uiso 1 1 calc R . .
C37 C 0.7236(7) 0.9452(16) 0.1706(7) 0.081(6) Uani 1 1 d DU A .
H37A H 0.7463 0.9828 0.1646 0.121 Uiso 1 1 calc R . .
H37B H 0.7387 0.8932 0.1778 0.121 Uiso 1 1 calc R . .
H37C H 0.7123 0.9653 0.1934 0.121 Uiso 1 1 calc R . .
C38 C 0.6113(7) 0.6401(13) 0.0538(6) 0.054(3) Uani 1 1 d DU A .
C39 C 0.6554(6) 0.6227(9) 0.0403(5) 0.067(4) Uani 1 1 d DU . .
C40 C 0.6658(9) 0.5352(12) 0.0389(8) 0.084(6) Uani 1 1 d DU A .
H40A H 0.6938 0.5277 0.0289 0.126 Uiso 1 1 calc R . .
H40B H 0.6391 0.5082 0.0207 0.126 Uiso 1 1 calc R . .
H40C H 0.6713 0.5125 0.0663 0.126 Uiso 1 1 calc R . .
C41 C 0.6542(10) 0.6517(17) -0.0012(6) 0.093(6) Uani 1 1 d DU A .
H41A H 0.6507 0.7098 -0.0022 0.139 Uiso 1 1 calc R . .
H41B H 0.6275 0.6274 -0.0209 0.139 Uiso 1 1 calc R . .
H41C H 0.6834 0.6369 -0.0080 0.139 Uiso 1 1 calc R . .
C42 C 0.6989(7) 0.6572(16) 0.0672(8) 0.085(6) Uani 1 1 d DU A .
H42A H 0.6932 0.7128 0.0733 0.128 Uiso 1 1 calc R . .
H42B H 0.7242 0.6549 0.0533 0.128 Uiso 1 1 calc R . .
H42C H 0.7079 0.6265 0.0925 0.128 Uiso 1 1 calc R . .
C43 C 0.4358(9) 0.6623(15) -0.0070(7) 0.051(3) Uani 1 1 d U A .
C44 C 0.3950(9) 0.6765(17) -0.0444(7) 0.059(4) Uani 1 1 d U . .
C45 C 0.4054(11) 0.7636(17) -0.0609(9) 0.071(5) Uani 1 1 d U A .
H45A H 0.4034 0.8043 -0.0408 0.107 Uiso 1 1 calc R . .
H45B H 0.3822 0.7750 -0.0866 0.107 Uiso 1 1 calc R . .
H45C H 0.4369 0.7641 -0.0654 0.107 Uiso 1 1 calc R . .
C46 C 0.4011(10) 0.6164(18) -0.0785(8) 0.069(5) Uani 1 1 d U A .
H46A H 0.4331 0.6204 -0.0817 0.103 Uiso 1 1 calc R . .
H46B H 0.3786 0.6297 -0.1043 0.103 Uiso 1 1 calc R . .
H46C H 0.3954 0.5618 -0.0706 0.103 Uiso 1 1 calc R . .
C47 C 0.3486(10) 0.6805(19) -0.0358(9) 0.073(5) Uani 1 1 d U A .
H47A H 0.3489 0.7217 -0.0153 0.110 Uiso 1 1 calc R . .
H47B H 0.3412 0.6288 -0.0256 0.110 Uiso 1 1 calc R . .
H47C H 0.3247 0.6937 -0.0608 0.110 Uiso 1 1 calc R . .
C35 C 0.6618(10) 1.0177(12) 0.1242(8) 0.083(6) Uani 1 1 d DU A .
H35A H 0.6859 1.0551 0.1207 0.124 Uiso 1 1 calc R . .
H35B H 0.6489 1.0359 0.1465 0.124 Uiso 1 1 calc R . .
H35C H 0.6366 1.0151 0.0990 0.124 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O22 Pr1 O7 96.0(4) 2_655 .
O22 Pr1 O19' 97.9(14) 2_655 .
O7 Pr1 O19' 137.6(11) . .
O22 Pr1 O2 146.5(4) 2_655 .
O7 Pr1 O2 88.8(4) . .
O19' Pr1 O2 100.7(12) . .
O22 Pr1 O2 90.2(4) 2_655 2_655
O7 Pr1 O2 147.4(4) . 2_655
O19' Pr1 O2 72.4(10) . 2_655
O2 Pr1 O2 69.5(4) . 2_655
O22 Pr1 O20' 84.1(18) 2_655 .
O7 Pr1 O20' 84.3(11) . .
O19' Pr1 O20' 57.8(10) . .
O2 Pr1 O20' 129.4(18) . .
O2 Pr1 O20' 128.3(10) 2_655 .
O22 Pr1 O19 133.7(7) 2_655 .
O7 Pr1 O19 88.4(7) . .
O19' Pr1 O19 53.9(14) . .
O2 Pr1 O19 79.5(7) . .
O2 Pr1 O19 110.0(7) 2_655 .
O20' Pr1 O19 50.4(19) . .
O22 Pr1 O1 76.4(4) 2_655 .
O7 Pr1 O1 77.5(4) . .
O19' Pr1 O1 144.8(10) . .
O2 Pr1 O1 72.3(4) . .
O2 Pr1 O1 72.9(4) 2_655 .
O20' Pr1 O1 151.5(14) . .
O19 Pr1 O1 148.5(7) . .
O22 Pr1 O20 86.2(9) 2_655 .
O7 Pr1 O20 76.9(7) . .
O19' Pr1 O20 64.3(12) . .
O2 Pr1 O20 127.0(9) . .
O2 Pr1 O20 135.6(7) 2_655 .
O20' Pr1 O20 7.4(15) . .
O19 Pr1 O20 49.9(11) . .
O1 Pr1 O20 147.2(8) . .
O22 Pr1 O2W 81.4(8) 2_655 .
O7 Pr1 O2W 142.7(6) . .
O19' Pr1 O2W 16.7(13) . .
O2 Pr1 O2W 113.8(7) . .
O2 Pr1 O2W 69.9(6) 2_655 .
O20' Pr1 O2W 58.4(12) . .
O19 Pr1 O2W 68.5(9) . .
O1 Pr1 O2W 136.2(7) . .
O20 Pr1 O2W 65.7(8) . .
O22 Pr1 O2W' 145.3(11) 2_655 .
O7 Pr1 O2W' 80.5(11) . .
O19' Pr1 O2W' 65.6(16) . .
O2 Pr1 O2W' 68.2(11) . .
O2 Pr1 O2W' 111.3(11) 2_655 .
O20' Pr1 O2W' 61(2) . .
O19 Pr1 O2W' 13.8(10) . .
O1 Pr1 O2W' 134.8(11) . .
O20 Pr1 O2W' 59.2(14) . .
O2W Pr1 O2W' 81.1(12) . .
O22 Pr1 C48' 91.8(13) 2_655 .
O7 Pr1 C48' 111.1(9) . .
O19' Pr1 C48' 28.9(5) . .
O2 Pr1 C48' 117.3(12) . .
O2 Pr1 C48' 100.7(9) 2_655 .
O20' Pr1 C48' 28.8(5) . .
O19 Pr1 C48' 44.7(14) . .
O1 Pr1 C48' 166.3(13) . .
O20 Pr1 C48' 35.4(12) . .
O2W Pr1 C48' 32.7(12) . .
O2W' Pr1 C48' 58.5(16) . .
O18 Pr2 O17 90.3(6) . .
O18 Pr2 O30 94.1(5) . 2_655
O17 Pr2 O30 167.5(5) . 2_655
O18 Pr2 O15 81.5(5) . .
O17 Pr2 O15 81.8(5) . .
O30 Pr2 O15 87.4(4) 2_655 .
O18 Pr2 O3 157.4(5) . .
O17 Pr2 O3 99.1(5) . .
O30 Pr2 O3 72.8(4) 2_655 .
O15 Pr2 O3 79.6(4) . .
O18 Pr2 O8 130.8(5) . .
O17 Pr2 O8 83.4(5) . .
O30 Pr2 O8 102.3(4) 2_655 .
O15 Pr2 O8 144.4(4) . .
O3 Pr2 O8 71.1(4) . .
O18 Pr2 O9 75.4(5) . .
O17 Pr2 O9 108.4(5) . .
O30 Pr2 O9 84.0(4) 2_655 .
O15 Pr2 O9 154.6(4) . .
O3 Pr2 O9 120.0(4) . .
O8 Pr2 O9 61.0(4) . .
O18 Pr2 P2 103.1(4) . .
O17 Pr2 P2 94.8(4) . .
O30 Pr2 P2 95.6(3) 2_655 .
O15 Pr2 P2 174.3(3) . .
O3 Pr2 P2 96.6(3) . .
O8 Pr2 P2 30.1(3) . .
O9 Pr2 P2 31.0(3) . .
O18 Pr2 Co1 160.8(4) . .
O17 Pr2 Co1 100.1(4) . .
O30 Pr2 Co1 79.1(3) 2_655 .
O15 Pr2 Co1 115.9(3) . .
O3 Pr2 Co1 36.4(3) . .
O8 Pr2 Co1 36.6(3) . .
O9 Pr2 Co1 85.9(3) . .
P2 Pr2 Co1 60.19(10) . .
O18 Pr2 Pr3 144.6(4) . .
O17 Pr2 Pr3 69.8(4) . .
O30 Pr2 Pr3 100.4(3) 2_655 .
O15 Pr2 Pr3 67.3(3) . .
O3 Pr2 Pr3 30.7(3) . .
O8 Pr2 Pr3 77.3(3) . .
O9 Pr2 Pr3 137.8(3) . .
P2 Pr2 Pr3 107.32(10) . .
Co1 Pr2 Pr3 54.65(4) . .
O10 Pr3 O13 90.2(5) . .
O10 Pr3 O14 91.7(4) . .
O13 Pr3 O14 83.4(5) . .
O10 Pr3 O16 173.8(5) . .
O13 Pr3 O16 87.5(5) . .
O14 Pr3 O16 82.2(5) . .
O10 Pr3 O3 90.2(4) . .
O13 Pr3 O3 163.8(5) . .
O14 Pr3 O3 80.4(4) . .
O16 Pr3 O3 90.5(5) . .
O10 Pr3 O5 105.4(4) . .
O13 Pr3 O5 123.1(5) . .
O14 Pr3 O5 147.5(4) . .
O16 Pr3 O5 80.7(5) . .
O3 Pr3 O5 72.3(4) . .
O10 Pr3 O6 68.4(4) . .
O13 Pr3 O6 78.1(4) . .
O14 Pr3 O6 152.6(4) . .
O16 Pr3 O6 116.7(5) . .
O3 Pr3 O6 116.9(4) . .
O5 Pr3 O6 59.4(4) . .
O10 Pr3 P1 88.3(3) . .
O13 Pr3 P1 100.3(4) . .
O14 Pr3 P1 176.3(3) . .
O16 Pr3 P1 97.8(4) . .
O3 Pr3 P1 95.9(3) . .
O5 Pr3 P1 29.5(3) . .
O6 Pr3 P1 30.0(3) . .
O10 Pr3 Co1 94.1(3) . .
O13 Pr3 Co1 159.9(4) . .
O14 Pr3 Co1 116.0(3) . .
O16 Pr3 Co1 90.1(4) . .
O3 Pr3 Co1 36.0(3) . .
O5 Pr3 Co1 37.0(3) . .
O6 Pr3 Co1 85.2(3) . .
P1 Pr3 Co1 60.31(9) . .
O10 Pr3 Pr4 39.0(3) . .
O13 Pr3 Pr4 69.6(4) . .
O14 Pr3 Pr4 120.2(3) . .
O16 Pr3 Pr4 144.1(4) . .
O3 Pr3 Pr4 119.0(3) . .
O5 Pr3 Pr4 89.0(3) . .
O6 Pr3 Pr4 33.6(3) . .
P1 Pr3 Pr4 61.60(10) . .
Co1 Pr3 Pr4 102.08(5) . .
O10 Pr3 Pr2 117.2(3) . .
O13 Pr3 Pr2 138.9(4) . .
O14 Pr3 Pr2 66.7(3) . .
O16 Pr3 Pr2 61.9(4) . .
O3 Pr3 Pr2 31.0(3) . .
O5 Pr3 Pr2 80.8(3) . .
O6 Pr3 Pr2 138.7(3) . .
P1 Pr3 Pr2 110.02(10) . .
Co1 Pr3 Pr2 54.30(4) . .
Pr4 Pr3 Pr2 149.99(5) . .
O24 Pr4 O12 89.8(5) . .
O24 Pr4 O6 86.0(6) . .
O12 Pr4 O6 83.7(5) . .
O24 Pr4 O11 146.5(5) . .
O12 Pr4 O11 114.1(5) . .
O6 Pr4 O11 118.2(4) . .
O24 Pr4 O4 82.9(5) . .
O12 Pr4 O4 170.3(5) . .
O6 Pr4 O4 89.3(4) . .
O11 Pr4 O4 75.2(4) . .
O24 Pr4 O28 87.6(6) . .
O12 Pr4 O28 76.2(6) . .
O6 Pr4 O28 159.0(5) . .
O11 Pr4 O28 76.6(5) . .
O4 Pr4 O28 109.7(5) . .
O24 Pr4 O10 153.0(5) . .
O12 Pr4 O10 81.7(4) . .
O6 Pr4 O10 67.6(4) . .
O11 Pr4 O10 58.5(4) . .
O4 Pr4 O10 102.0(4) . .
O28 Pr4 O10 114.8(5) . .
O24 Pr4 O27 80.4(5) . .
O12 Pr4 O27 123.8(5) . .
O6 Pr4 O27 148.9(5) . .
O11 Pr4 O27 67.0(4) . .
O4 Pr4 O27 61.4(5) . .
O28 Pr4 O27 48.4(5) . .
O10 Pr4 O27 125.5(4) . .
O24 Pr4 C28 85.1(6) . .
O12 Pr4 C28 101.5(6) . .
O6 Pr4 C28 169.7(5) . .
O11 Pr4 C28 67.9(5) . .
O4 Pr4 C28 84.4(5) . .
O28 Pr4 C28 25.4(6) . .
O10 Pr4 C28 121.6(5) . .
O27 Pr4 C28 23.1(5) . .
O24 Pr4 P3 170.6(4) . .
O12 Pr4 P3 99.6(4) . .
O6 Pr4 P3 93.9(3) . .
O11 Pr4 P3 28.1(3) . .
O4 Pr4 P3 87.7(3) . .
O28 Pr4 P3 95.6(4) . .
O10 Pr4 P3 30.4(3) . .
O27 Pr4 P3 95.1(3) . .
C28 Pr4 P3 93.9(4) . .
O24 Pr4 Co3 109.5(4) . .
O12 Pr4 Co3 149.0(4) . .
O6 Pr4 Co3 120.5(3) . .
O11 Pr4 Co3 39.4(3) . .
O4 Pr4 Co3 40.6(3) . .
O28 Pr4 Co3 80.5(4) . .
O10 Pr4 Co3 90.0(3) . .
O27 Pr4 Co3 42.0(3) . .
C28 Pr4 Co3 58.1(4) . .
P3 Pr4 Co3 62.58(9) . .
O24 Pr4 Co2 52.8(4) . .
O12 Pr4 Co2 141.2(4) . .
O6 Pr4 Co2 101.4(3) . .
O11 Pr4 Co2 97.4(3) . .
O4 Pr4 Co2 34.1(3) . .
O28 Pr4 Co2 90.5(4) . .
O10 Pr4 Co2 136.2(3) . .
O27 Pr4 Co2 48.5(4) . .
C28 Pr4 Co2 68.9(4) . .
P3 Pr4 Co2 118.18(10) . .
Co3 Pr4 Co2 58.04(7) . .
O1 Co1 O3 98.7(4) . .
O1 Co1 O8 170.9(4) . .
O3 Co1 O8 82.1(5) . .
O1 Co1 O1 79.3(4) . 2_655
O3 Co1 O1 101.0(4) . 2_655
O8 Co1 O1 91.7(4) . 2_655
O1 Co1 O2 83.9(4) . .
O3 Co1 O2 175.2(4) . .
O8 Co1 O2 96.0(5) . .
O1 Co1 O2 83.5(4) 2_655 .
O1 Co1 O5 93.6(4) . .
O3 Co1 O5 81.5(4) . .
O8 Co1 O5 95.5(4) . .
O1 Co1 O5 172.7(4) 2_655 .
O2 Co1 O5 94.3(4) . .
O1 Co1 Pr1 43.4(3) . .
O3 Co1 Pr1 138.5(3) . .
O8 Co1 Pr1 138.3(3) . .
O1 Co1 Pr1 89.1(3) 2_655 .
O2 Co1 Pr1 42.6(3) . .
O5 Co1 Pr1 84.6(3) . .
O1 Co1 Pr1 89.4(3) . 2_655
O3 Co1 Pr1 141.3(3) . 2_655
O8 Co1 Pr1 84.5(3) . 2_655
O1 Co1 Pr1 43.2(3) 2_655 2_655
O2 Co1 Pr1 42.5(3) . 2_655
O5 Co1 Pr1 136.1(3) . 2_655
Pr1 Co1 Pr1 68.07(6) . 2_655
O1 Co1 Pr2 135.1(3) . .
O3 Co1 Pr2 41.9(3) . .
O8 Co1 Pr2 42.5(3) . .
O1 Co1 Pr2 87.7(3) 2_655 .
O2 Co1 Pr2 137.4(3) . .
O5 Co1 Pr2 98.6(3) . .
Pr1 Co1 Pr2 176.69(7) . .
Pr1 Co1 Pr2 109.78(6) 2_655 .
O1 Co1 Pr3 91.7(3) . .
O3 Co1 Pr3 40.9(3) . .
O8 Co1 Pr3 94.7(3) . .
O1 Co1 Pr3 139.4(3) 2_655 .
O2 Co1 Pr3 135.3(3) . .
O5 Co1 Pr3 41.4(3) . .
Pr1 Co1 Pr3 111.22(6) . .
Pr1 Co1 Pr3 177.33(7) 2_655 .
Pr2 Co1 Pr3 71.05(5) . .
O25 Co2 O4 118.5(6) . .
O25 Co2 O23 101.8(6) . .
O4 Co2 O23 127.8(6) . .
O25 Co2 O1W 103.5(6) . .
O4 Co2 O1W 103.3(6) . .
O23 Co2 O1W 97.5(6) . .
O25 Co2 Pr4 136.0(5) . .
O4 Co2 Pr4 40.8(4) . .
O23 Co2 Pr4 87.3(4) . .
O1W Co2 Pr4 118.0(4) . .
O9 Co3 O29 92.6(5) 2_655 .
O9 Co3 O26 90.0(6) 2_655 .
O29 Co3 O26 87.0(6) . .
O9 Co3 O11 104.0(5) 2_655 .
O29 Co3 O11 95.8(5) . .
O26 Co3 O11 165.5(6) . .
O9 Co3 O4 93.6(5) 2_655 .
O29 Co3 O4 173.6(6) . .
O26 Co3 O4 94.9(5) . .
O11 Co3 O4 80.9(5) . .
O9 Co3 O27 163.3(6) 2_655 .
O29 Co3 O27 104.0(6) . .
O26 Co3 O27 88.6(6) . .
O11 Co3 O27 76.9(5) . .
O4 Co3 O27 70.0(6) . .
O9 Co3 Pr4 117.9(3) 2_655 .
O29 Co3 Pr4 131.0(4) . .
O26 Co3 Pr4 127.1(4) . .
O11 Co3 Pr4 42.6(4) . .
O4 Co3 Pr4 43.6(3) . .
O27 Co3 Pr4 51.8(4) . .
O7 P1 O6 113.8(7) . .
O7 P1 O5 114.0(6) . .
O6 P1 O5 103.8(7) . .
O7 P1 C1 109.1(9) . .
O6 P1 C1 108.7(8) . .
O5 P1 C1 107.1(8) . .
O7 P1 Pr3 135.2(5) . .
O6 P1 Pr3 56.0(5) . .
O5 P1 Pr3 48.1(5) . .
C1 P1 Pr3 115.5(7) . .
O22 P2 O8 114.6(7) . .
O22 P2 O9 113.3(7) . .
O8 P2 O9 102.4(7) . .
O22 P2 C5 108.1(9) . .
O8 P2 C5 106.9(8) . .
O9 P2 C5 111.3(9) . .
O22 P2 Pr2 134.5(5) . .
O8 P2 Pr2 50.1(5) . .
O9 P2 Pr2 52.5(5) . .
C5 P2 Pr2 117.4(8) . .
O30 P3 O11 117.5(7) . .
O30 P3 O10 110.4(7) . .
O11 P3 O10 100.1(7) . .
O30 P3 C9 109.2(8) . .
O11 P3 C9 110.5(7) . .
O10 P3 C9 108.5(8) . .
O30 P3 Pr4 129.0(5) . .
O11 P3 Pr4 44.8(5) . .
O10 P3 Pr4 55.3(5) . .
C9 P3 Pr4 121.8(6) . .
Co1 O1 Co1 100.7(4) . 2_655
Co1 O1 Pr1 100.3(4) . .
Co1 O1 Pr1 99.5(4) 2_655 .
Co1 O2 Pr1 99.6(4) . .
Co1 O2 Pr1 100.0(4) . 2_655
Pr1 O2 Pr1 109.3(4) . 2_655
Co1 O3 Pr3 103.1(5) . .
Co1 O3 Pr2 101.7(4) . .
Pr3 O3 Pr2 118.3(5) . .
Co2 O4 Co3 103.5(5) . .
Co2 O4 Pr4 105.1(5) . .
Co3 O4 Pr4 95.8(5) . .
P1 O5 Co1 127.1(7) . .
P1 O5 Pr3 102.4(6) . .
Co1 O5 Pr3 101.6(5) . .
P1 O6 Pr4 145.3(7) . .
P1 O6 Pr3 94.0(6) . .
Pr4 O6 Pr3 107.3(5) . .
P1 O7 Pr1 139.2(7) . .
P2 O8 Co1 127.5(6) . .
P2 O8 Pr2 99.8(6) . .
Co1 O8 Pr2 100.9(4) . .
P2 O9 Co3 139.6(7) . 2_655
P2 O9 Pr2 96.5(6) . .
Co3 O9 Pr2 119.5(6) 2_655 .
P3 O10 Pr3 156.1(8) . .
P3 O10 Pr4 94.3(6) . .
Pr3 O10 Pr4 108.3(5) . .
P3 O11 Co3 131.2(7) . .
P3 O11 Pr4 107.0(7) . .
Co3 O11 Pr4 98.0(5) . .
C23 O12 Pr4 140.0(14) . .
C23 O13 Pr3 133.3(14) . .
C13 O14 Pr3 141.0(10) . .
C13 O15 Pr2 138.7(11) . .
C18 O16 Pr3 146.3(15) . .
C18 O17 Pr2 133.2(14) . .
C33 O18 Pr2 147.4(14) 2_655 .
C48 O19 Pr1 100(2) . .
C48 O20 Pr1 93(2) . .
O19 C48 O20 116(3) . .
O19 C48 C49 121(2) . .
O20 C48 C49 122(3) . .
O19 C48 Pr1 56.8(17) . .
O20 C48 Pr1 60(2) . .
C49 C48 Pr1 178.1(16) . .
C52 C49 C51 109.1(15) . .
C52 C49 C50 108.9(15) . .
C51 C49 C50 109.0(15) . .
C52 C49 C48 110.0(15) . .
C51 C49 C48 110.1(15) . .
C50 C49 C48 109.7(15) . .
C48' O19' Pr1 89(3) . .
C48' O20' Pr1 85(4) . .
O20' C48' O19' 128(6) . .
O20' C48' C49' 120(4) . .
O19' C48' C49' 111(4) . .
O20' C48' Pr1 66(4) . .
O19' C48' Pr1 63(3) . .
C49' C48' Pr1 170(3) . .
C51' C49' C52' 105(3) . .
C51' C49' C50' 105(3) . .
C52' C49' C50' 105(3) . .
C51' C49' C48' 114(2) . .
C52' C49' C48' 114(2) . .
C50' C49' C48' 114(2) . .
P2 O22 Pr1 138.1(7) . 2_655
C43 O23 Co2 110.2(14) . .
C43 O24 Pr4 140.3(16) . .
C38 O25 Co2 122.2(13) . .
C38 O26 Co3 136.8(14) . .
C28 O27 Co3 126.1(15) . .
C28 O27 Pr4 92.7(15) . .
Co3 O27 Pr4 86.2(5) . .
C28 O28 Pr4 100.4(13) . .
C33 O29 Co3 128.4(14) . .
P3 O30 Pr2 137.1(7) . 2_655
C2 C1 C4 109.8(19) . .
C2 C1 C3 110.4(17) . .
C4 C1 C3 109.7(19) . .
C2 C1 P1 110.5(15) . .
C4 C1 P1 107.8(14) . .
C3 C1 P1 108.6(14) . .
C6 C5 C8 109(2) . .
C6 C5 C7 116.2(19) . .
C8 C5 C7 107.6(18) . .
C6 C5 P2 108.0(15) . .
C8 C5 P2 109.2(15) . .
C7 C5 P2 106.7(15) . .
C12 C9 C11 110.3(16) . .
C12 C9 C10 109.0(15) . .
C11 C9 C10 111.3(15) . .
C12 C9 P3 108.8(12) . .
C11 C9 P3 109.3(12) . .
C10 C9 P3 108.1(13) . .
O15 C13 O14 124.1(14) . .
O15 C13 C14 118.4(12) . .
O14 C13 C14 117.4(12) . .
C16 C14 C17 108.7(10) . .
C16 C14 C15 108.4(10) . .
C17 C14 C15 108.1(10) . .
C16 C14 C13 110.8(10) . .
C17 C14 C13 110.6(9) . .
C15 C14 C13 110.1(9) . .
O17 C18 O16 127(2) . .
O17 C18 C19 117(2) . .
O16 C18 C19 116(2) . .
C21 C19 C20 110(2) . .
C21 C19 C22 107(2) . .
C20 C19 C22 110(2) . .
C21 C19 C18 111(2) . .
C20 C19 C18 108(2) . .
C22 C19 C18 110(2) . .
O12 C23 O13 126(2) . .
O12 C23 C24 119(2) . .
O13 C23 C24 115(2) . .
C25 C24 C26 108(2) . .
C25 C24 C23 112(2) . .
C26 C24 C23 108(2) . .
C25 C24 C27 103(2) . .
C26 C24 C27 124(2) . .
C23 C24 C27 103(2) . .
O27 C28 O28 118(2) . .
O27 C28 C29 124.3(19) . .
O28 C28 C29 117.9(17) . .
O27 C28 Pr4 64.1(13) . .
O28 C28 Pr4 54.2(11) . .
C29 C28 Pr4 169.9(12) . .
C32 C29 C30 115.3(10) . .
C32 C29 C31 115.9(10) . .
C30 C29 C31 115.1(10) . .
C32 C29 C28 102.6(13) . .
C30 C29 C28 102.7(13) . .
C31 C29 C28 102.1(13) . .
O29 C33 O18 125(2) . 2_655
O29 C33 C34 116.0(15) . .
O18 C33 C34 117.1(16) 2_655 .
C36 C34 C37 107.7(13) . .
C36 C34 C35 107.0(13) . .
C37 C34 C35 107.0(13) . .
C36 C34 C33 111.5(13) . .
C37 C34 C33 112.0(13) . .
C35 C34 C33 111.3(12) . .
O25 C38 O26 125.4(18) . .
O25 C38 C39 115.0(15) . .
O26 C38 C39 119.0(15) . .
C41 C39 C42 105.2(13) . .
C41 C39 C40 104.1(12) . .
C42 C39 C40 104.3(12) . .
C41 C39 C38 114.3(11) . .
C42 C39 C38 114.4(11) . .
C40 C39 C38 113.4(11) . .
O23 C43 O24 123(2) . .
O23 C43 C44 122(2) . .
O24 C43 C44 114(2) . .
C47 C44 C43 114(2) . .
C47 C44 C46 118(2) . .
C43 C44 C46 107(2) . .
C47 C44 C45 107(2) . .
C43 C44 C45 104(2) . .
C46 C44 C45 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O22 2.232(12) 2_655
Pr1 O7 2.243(12) .
Pr1 O19' 2.29(5) .
Pr1 O2 2.332(11) .
Pr1 O2 2.341(11) 2_655
Pr1 O20' 2.37(8) .
Pr1 O19 2.37(2) .
Pr1 O1 2.371(11) .
Pr1 O20 2.43(4) .
Pr1 O2W 2.53(2) .
Pr1 O2W' 2.54(5) .
Pr1 C48' 2.59(4) .
Pr2 O18 2.215(14) .
Pr2 O17 2.266(14) .
Pr2 O30 2.284(11) 2_655
Pr2 O15 2.286(13) .
Pr2 O3 2.346(11) .
Pr2 O8 2.370(12) .
Pr2 O9 2.431(12) .
Pr2 P2 3.043(5) .
Pr2 Co1 3.442(2) .
Pr2 Pr3 4.008(2) .
Pr3 O10 2.190(13) .
Pr3 O13 2.263(13) .
Pr3 O14 2.268(12) .
Pr3 O16 2.274(14) .
Pr3 O3 2.323(11) .
Pr3 O5 2.334(12) .
Pr3 O6 2.544(13) .
Pr3 P1 3.063(5) .
Pr3 Co1 3.456(2) .
Pr3 Pr4 3.852(2) .
Pr4 O24 2.218(15) .
Pr4 O12 2.222(14) .
Pr4 O6 2.232(13) .
Pr4 O11 2.285(14) .
Pr4 O4 2.317(13) .
Pr4 O28 2.409(17) .
Pr4 O10 2.554(13) .
Pr4 O27 2.633(16) .
Pr4 C28 2.92(2) .
Pr4 P3 3.098(4) .
Pr4 Co3 3.343(3) .
Pr4 Co2 3.425(3) .
Co1 O1 2.043(11) .
Co1 O3 2.086(11) .
Co1 O8 2.088(11) .
Co1 O1 2.095(10) 2_655
Co1 O2 2.111(11) .
Co1 O5 2.122(11) .
Co1 Pr1 3.414(2) 2_655
Co2 O25 1.980(15) .
Co2 O4 1.991(11) .
Co2 O23 2.027(14) .
Co2 O1W 2.096(16) .
Co3 O9 2.049(12) 2_655
Co3 O29 2.049(14) .
Co3 O26 2.082(14) .
Co3 O11 2.142(12) .
Co3 O4 2.187(12) .
Co3 O27 2.243(15) .
P1 O7 1.506(13) .
P1 O6 1.537(14) .
P1 O5 1.544(13) .
P1 C1 1.82(2) .
P2 O22 1.520(12) .
P2 O8 1.548(12) .
P2 O9 1.576(13) .
P2 C5 1.82(2) .
P3 O30 1.523(12) .
P3 O11 1.527(12) .
P3 O10 1.573(13) .
P3 C9 1.807(17) .
O1 Co1 2.095(10) 2_655
O2 Pr1 2.341(11) 2_655
O9 Co3 2.049(12) 2_655
O12 C23 1.22(3) .
O13 C23 1.31(3) .
O14 C13 1.27(2) .
O15 C13 1.26(2) .
O16 C18 1.22(3) .
O17 C18 1.21(3) .
O18 C33 1.28(2) 2_655
O19 C48 1.13(3) .
O20 C48 1.25(4) .
C48 C49 1.520(10) .
C49 C52 1.509(13) .
C49 C51 1.510(13) .
C49 C50 1.513(10) .
O19' C48' 1.251(10) .
O20' C48' 1.251(10) .
C48' C49' 1.520(10) .
C49' C51' 1.514(14) .
C49' C52' 1.514(14) .
C49' C50' 1.516(10) .
O22 Pr1 2.232(12) 2_655
O23 C43 1.20(3) .
O24 C43 1.29(3) .
O25 C38 1.21(2) .
O26 C38 1.26(2) .
O27 C28 1.15(2) .
O28 C28 1.27(3) .
O29 C33 1.21(2) .
O30 Pr2 2.284(11) 2_655
C1 C2 1.50(3) .
C1 C4 1.56(3) .
C1 C3 1.58(3) .
C5 C6 1.48(3) .
C5 C8 1.55(3) .
C5 C7 1.65(3) .
C9 C12 1.53(2) .
C9 C11 1.54(3) .
C9 C10 1.56(2) .
C13 C14 1.520(10) .
C14 C16 1.510(12) .
C14 C17 1.510(12) .
C14 C15 1.517(9) .
C18 C19 1.56(3) .
C19 C21 1.41(4) .
C19 C20 1.43(3) .
C19 C22 1.55(3) .
C23 C24 1.55(3) .
C24 C25 1.47(3) .
C24 C26 1.55(4) .
C24 C27 1.66(4) .
C28 C29 1.516(10) .
C29 C32 1.502(13) .
C29 C30 1.507(13) .
C29 C31 1.509(9) .
C33 O18 1.28(2) 2_655
C33 C34 1.56(3) .
C34 C36 1.496(19) .
C34 C37 1.50(2) .
C34 C35 1.50(2) .
C38 C39 1.514(10) .
C39 C41 1.487(13) .
C39 C42 1.488(13) .
C39 C40 1.503(9) .
C43 C44 1.53(3) .
C44 C47 1.47(4) .
C44 C46 1.58(3) .
C44 C45 1.62(4) .
