#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:36:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179148 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310947.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_4310947
loop_
_publ_author_name
'Zdenek Spichal'
'Marek Necas'
'Jiri Pinkas'
'Josef Novosad'
_publ_section_title
;
 The Synthesis and Crystal Structures of Two-Dimensional Coordination
 Polymers of Ph2P(O)-CH2CH2-P(O)Ph2 and Ph2P(O)-C5H3N-P(O)Ph2 with
 Praseodymium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2776
_journal_page_last               2778
_journal_paper_doi               10.1021/ic0499648
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39 H36 N3 O12 P3 Pr'
_chemical_formula_weight         972.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.376(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.022(2)
_cell_length_b                   19.989(4)
_cell_length_c                   16.747(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4136.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.6125
_exptl_absorpt_correction_T_min  0.5499
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_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)+(0.0419P)²+6.4417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                6531
_reflns_number_total             7183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499648si20040107_065907.cif
_cod_data_source_block           zs12_hyd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4136.8(14)
_cod_database_code               4310947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.956216(13) 0.175626(8) 0.685688(10) 0.01230(8) Uani 1 1 d . . .
P3 P 0.98779(7) -0.01107(4) 0.62799(5) 0.01370(17) Uani 1 1 d . . .
P1 P 1.18119(6) 0.13700(4) 0.89522(5) 0.01336(17) Uani 1 1 d . . .
O22 O 0.8579(2) 0.11470(11) 0.77893(15) 0.0233(5) Uani 1 1 d . . .
C1F C 1.1180(3) -0.04665(17) 0.6834(2) 0.0180(7) Uani 1 1 d . . .
O31 O 1.01818(18) 0.29613(12) 0.74581(14) 0.0206(5) Uani 1 1 d . . .
O12 O 0.9772(2) 0.18281(12) 0.53680(15) 0.0239(6) Uani 1 1 d . . .
O3 O 0.98322(18) 0.06115(11) 0.65195(13) 0.0167(5) Uani 1 1 d . . .
N20 N 0.8262(2) 0.16756(13) 0.80510(17) 0.0163(6) Uani 1 1 d . . .
O11 O 1.1144(2) 0.21562(13) 0.64027(15) 0.0270(6) Uani 1 1 d . . .
O1 O 1.10166(18) 0.15209(11) 0.81010(13) 0.0173(5) Uani 1 1 d . . .
O13 O 1.1130(2) 0.23176(15) 0.51166(17) 0.0367(7) Uani 1 1 d . . .
C5A C 1.4362(4) 0.1469(2) 0.8053(3) 0.0426(11) Uani 1 1 d . . .
H5AA H 1.4469 0.1567 0.7530 0.051 Uiso 1 1 calc R . .
C1A C 1.3171(3) 0.13552(16) 0.8892(2) 0.0185(7) Uani 1 1 d . . .
O23 O 0.7648(2) 0.16631(13) 0.84691(18) 0.0316(6) Uani 1 1 d . . .
O2 O 0.77470(19) 0.16585(11) 0.59742(14) 0.0183(5) Uani 1 1 d . . .
O32 O 0.8925(2) 0.29132(12) 0.62561(15) 0.0258(6) Uani 1 1 d . . .
C6A C 1.3327(3) 0.1508(2) 0.8127(2) 0.0278(8) Uani 1 1 d . . .
H6AA H 1.2732 0.1637 0.7657 0.033 Uiso 1 1 calc R . .
C2A C 1.4050(3) 0.1168(2) 0.9577(2) 0.0335(9) Uani 1 1 d . . .
H2AA H 1.3948 0.1061 1.0099 0.040 Uiso 1 1 calc R . .
C4F C 1.3045(3) -0.1027(2) 0.7925(3) 0.0428(11) Uani 1 1 d . . .
H4FA H 1.3665 -0.1221 0.8320 0.051 Uiso 1 1 calc R . .
C6B C 1.2060(3) 0.03779(18) 1.0185(2) 0.0266(8) Uani 1 1 d . . .
H6BA H 1.2572 0.0666 1.0557 0.032 Uiso 1 1 calc R . .
C2B C 1.0763(3) 0.01604(17) 0.8828(2) 0.0214(7) Uani 1 1 d . . .
H2BA H 1.0382 0.0300 0.8271 0.026 Uiso 1 1 calc R . .
O33 O 0.9394(2) 0.38763(12) 0.68545(16) 0.0277(6) Uani 1 1 d . . .
C3 C 0.9616(3) -0.02135(16) 0.51627(19) 0.0170(7) Uani 1 1 d . . .
H3A H 0.9704 -0.0691 0.5039 0.020 Uiso 1 1 calc R . .
H3B H 0.8858 -0.0084 0.4862 0.020 Uiso 1 1 calc R . .
N30 N 0.9502(2) 0.32664(13) 0.68570(16) 0.0160(6) Uani 1 1 d . . .
O21 O 0.8607(2) 0.22243(12) 0.78559(16) 0.0250(6) Uani 1 1 d . . .
C4A C 1.5230(3) 0.1289(3) 0.8735(3) 0.0472(12) Uani 1 1 d . . .
H4AA H 1.5935 0.1269 0.8683 0.057 Uiso 1 1 calc R . .
N10 N 1.0695(2) 0.21073(14) 0.56119(18) 0.0220(6) Uani 1 1 d . . .
C1 C 1.1740(3) 0.19814(16) 0.9720(2) 0.0167(7) Uani 1 1 d . . .
H1A H 1.1040 0.1931 0.9830 0.020 Uiso 1 1 calc R . .
H1B H 1.2324 0.1891 1.0253 0.020 Uiso 1 1 calc R . .
C6F C 1.1946(3) -0.0060(2) 0.7380(2) 0.0304(9) Uani 1 1 d . . .
H6FA H 1.1834 0.0409 0.7384 0.036 Uiso 1 1 calc R . .
C3F C 1.2311(3) -0.1428(2) 0.7355(3) 0.0357(10) Uani 1 1 d . . .
H3FA H 1.2442 -0.1894 0.7336 0.043 Uiso 1 1 calc R . .
C5F C 1.2883(3) -0.0347(3) 0.7925(3) 0.0446(12) Uani 1 1 d . . .
H5FA H 1.3414 -0.0070 0.8298 0.053 Uiso 1 1 calc R . .
C2F C 1.1384(3) -0.11509(18) 0.6810(2) 0.0270(8) Uani 1 1 d . . .
H2FA H 1.0879 -0.1428 0.6415 0.032 Uiso 1 1 calc R . .
C3A C 1.5076(3) 0.1137(3) 0.9494(3) 0.0448(11) Uani 1 1 d . . .
H3AA H 1.5676 0.1011 0.9962 0.054 Uiso 1 1 calc R . .
C5B C 1.1838(3) -0.02411(19) 1.0460(2) 0.0314(9) Uani 1 1 d . . .
H5BA H 1.2196 -0.0376 1.1024 0.038 Uiso 1 1 calc R . .
C1B C 1.1532(3) 0.05798(16) 0.9357(2) 0.0165(7) Uani 1 1 d . . .
C5E C 0.7979(3) -0.16467(17) 0.6615(2) 0.0236(8) Uani 1 1 d . . .
H5EA H 0.7854 -0.2105 0.6464 0.028 Uiso 1 1 calc R . .
C4E C 0.7447(3) -0.13507(18) 0.7122(2) 0.0256(8) Uani 1 1 d . . .
H4EA H 0.6950 -0.1605 0.7308 0.031 Uiso 1 1 calc R . .
C2E C 0.8365(3) -0.03185(17) 0.7089(2) 0.0192(7) Uani 1 1 d . . .
H2EA H 0.8504 0.0135 0.7260 0.023 Uiso 1 1 calc R . .
C6E C 0.8695(3) -0.12763(16) 0.6327(2) 0.0198(7) Uani 1 1 d . . .
H6EA H 0.9045 -0.1475 0.5967 0.024 Uiso 1 1 calc R . .
C3E C 0.7633(3) -0.06882(18) 0.7358(2) 0.0254(8) Uani 1 1 d . . .
H3EA H 0.7263 -0.0487 0.7702 0.030 Uiso 1 1 calc R . .
C1E C 0.8896(3) -0.06055(16) 0.65742(19) 0.0156(6) Uani 1 1 d . . .
C4B C 1.1098(3) -0.06655(19) 0.9923(2) 0.0315(9) Uani 1 1 d . . .
H4BA H 1.0965 -0.1096 1.0110 0.038 Uiso 1 1 calc R . .
C3B C 1.0551(3) -0.04565(18) 0.9107(2) 0.0283(8) Uani 1 1 d . . .
H3BA H 1.0027 -0.0741 0.8740 0.034 Uiso 1 1 calc R . .
P2 P 0.67252(7) 0.17080(4) 0.52374(5) 0.01379(18) Uani 1 1 d . . .
C2D C 0.5866(3) 0.23180(19) 0.6368(2) 0.0245(8) Uani 1 1 d . . .
H2DA H 0.6588 0.2321 0.6740 0.029 Uiso 1 1 calc R . .
C2 C 0.6845(3) 0.22962(16) 0.4452(2) 0.0185(7) Uani 1 1 d . . .
H2A H 0.7555 0.2237 0.4362 0.022 Uiso 1 1 calc R . .
H2B H 0.6273 0.2205 0.3912 0.022 Uiso 1 1 calc R . .
C1D C 0.5634(3) 0.20195(16) 0.5578(2) 0.0153(6) Uani 1 1 d . . .
C4D C 0.3991(3) 0.26030(19) 0.6078(2) 0.0282(8) Uani 1 1 d . . .
H4DA H 0.3429 0.2796 0.6251 0.034 Uiso 1 1 calc R . .
C1C C 0.6360(3) 0.09022(16) 0.4755(2) 0.0171(7) Uani 1 1 d . . .
C6C C 0.6586(3) 0.03528(18) 0.5295(2) 0.0264(8) Uani 1 1 d . . .
H6CA H 0.6913 0.0419 0.5882 0.032 Uiso 1 1 calc R . .
C3D C 0.5049(3) 0.2610(2) 0.6613(2) 0.0305(9) Uani 1 1 d . . .
H3DA H 0.5213 0.2816 0.7150 0.037 Uiso 1 1 calc R . .
C5C C 0.6339(3) -0.02879(18) 0.4982(2) 0.0301(9) Uani 1 1 d . . .
H5CA H 0.6491 -0.0659 0.5356 0.036 Uiso 1 1 calc R . .
C4C C 0.5873(3) -0.03891(18) 0.4131(2) 0.0301(9) Uani 1 1 d . . .
H4CA H 0.5714 -0.0830 0.3914 0.036 Uiso 1 1 calc R . .
C5D C 0.3757(3) 0.2313(2) 0.5289(2) 0.0273(8) Uani 1 1 d . . .
H5DA H 0.3034 0.2313 0.4919 0.033 Uiso 1 1 calc R . .
C6D C 0.4567(3) 0.20259(18) 0.5036(2) 0.0230(7) Uani 1 1 d . . .
H6DA H 0.4400 0.1832 0.4492 0.028 Uiso 1 1 calc R . .
C2C C 0.5879(3) 0.07993(18) 0.3901(2) 0.0307(9) Uani 1 1 d . . .
H2CA H 0.5717 0.1170 0.3527 0.037 Uiso 1 1 calc R . .
C3C C 0.5635(4) 0.01579(19) 0.3590(2) 0.0373(10) Uani 1 1 d . . .
H3CA H 0.5302 0.0090 0.3003 0.045 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'
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
O2 Pr1 O1 153.21(8) . . ?
O2 Pr1 O3 88.05(8) . . ?
O1 Pr1 O3 83.27(7) . . ?
O2 Pr1 O11 125.68(8) . . ?
O1 Pr1 O11 80.07(8) . . ?
O3 Pr1 O11 92.10(8) . . ?
O2 Pr1 O32 72.09(8) . . ?
O1 Pr1 O32 126.44(8) . . ?
O3 Pr1 O32 145.18(8) . . ?
O11 Pr1 O32 77.89(9) . . ?
O2 Pr1 O21 80.96(8) . . ?
O1 Pr1 O21 85.21(8) . . ?
O3 Pr1 O21 129.67(7) . . ?
O11 Pr1 O21 133.54(8) . . ?
O32 Pr1 O21 76.22(8) . . ?
O2 Pr1 O12 77.96(8) . . ?
O1 Pr1 O12 123.80(8) . . ?
O3 Pr1 O12 76.11(7) . . ?
O11 Pr1 O12 49.77(8) . . ?
O32 Pr1 O12 72.00(8) . . ?
O21 Pr1 O12 145.94(8) . . ?
O2 Pr1 O22 75.74(8) . . ?
O1 Pr1 O22 77.83(8) . . ?
O3 Pr1 O22 80.37(7) . . ?
O11 Pr1 O22 157.32(8) . . ?
O32 Pr1 O22 119.88(8) . . ?
O21 Pr1 O22 49.30(8) . . ?
O12 Pr1 O22 145.06(8) . . ?
O2 Pr1 O31 116.03(7) . . ?
O1 Pr1 O31 77.47(7) . . ?
O3 Pr1 O31 155.14(7) . . ?
O11 Pr1 O31 69.35(8) . . ?
O32 Pr1 O31 49.12(8) . . ?
O21 Pr1 O31 64.48(7) . . ?
O12 Pr1 O31 101.77(7) . . ?
O22 Pr1 O31 110.26(7) . . ?
O2 Pr1 N10 101.46(8) . . ?
O1 Pr1 N10 103.02(8) . . ?
O3 Pr1 N10 85.34(8) . . ?
O11 Pr1 N10 24.89(8) . . ?
O32 Pr1 N10 71.54(8) . . ?
O21 Pr1 N10 144.96(8) . . ?
O12 Pr1 N10 25.01(8) . . ?
O22 Pr1 N10 165.50(8) . . ?
O31 Pr1 N10 83.87(8) . . ?
O2 Pr1 N20 75.53(8) . . ?
O1 Pr1 N20 82.33(8) . . ?
O3 Pr1 N20 105.05(7) . . ?
O11 Pr1 N20 153.74(8) . . ?
O32 Pr1 N20 97.45(8) . . ?
O21 Pr1 N20 24.68(7) . . ?
O12 Pr1 N20 153.39(8) . . ?
O22 Pr1 N20 24.73(7) . . ?
O31 Pr1 N20 87.92(7) . . ?
N10 Pr1 N20 168.92(7) . . ?
O2 Pr1 N30 93.54(7) . . ?
O1 Pr1 N30 102.19(7) . . ?
O3 Pr1 N30 162.78(7) . . ?
O11 Pr1 N30 73.07(8) . . ?
O32 Pr1 N30 24.44(7) . . ?
O21 Pr1 N30 67.42(7) . . ?
O12 Pr1 N30 87.44(7) . . ?
O22 Pr1 N30 116.64(7) . . ?
O31 Pr1 N30 24.73(7) . . ?
N10 Pr1 N30 77.54(7) . . ?
N20 Pr1 N30 91.92(7) . . ?
O3 P3 C1F 110.56(14) . . ?
O3 P3 C1E 111.25(14) . . ?
C1F P3 C1E 106.01(15) . . ?
O3 P3 C3 112.04(14) . . ?
C1F P3 C3 109.16(16) . . ?
C1E P3 C3 107.59(15) . . ?
O1 P1 C1 111.46(14) . . ?
O1 P1 C1B 111.83(14) . . ?
C1 P1 C1B 105.32(15) . . ?
O1 P1 C1A 110.14(14) . . ?
C1 P1 C1A 108.94(16) . . ?
C1B P1 C1A 109.00(15) . . ?
N20 O22 Pr1 95.33(17) . . ?
C6F C1F C2F 119.3(3) . . ?
C6F C1F P3 118.3(3) . . ?
C2F C1F P3 121.9(3) . . ?
N30 O31 Pr1 94.77(17) . . ?
N10 O12 Pr1 95.22(18) . . ?
P3 O3 Pr1 174.18(14) . . ?
O23 N20 O22 121.9(3) . . ?
O23 N20 O21 121.1(3) . . ?
O22 N20 O21 117.0(3) . . ?
O23 N20 Pr1 173.6(2) . . ?
O22 N20 Pr1 59.95(15) . . ?
O21 N20 Pr1 57.43(15) . . ?
N10 O11 Pr1 97.93(18) . . ?
P1 O1 Pr1 171.57(14) . . ?
C4A C5A C6A 120.3(4) . . ?
C2A C1A C6A 119.7(3) . . ?
C2A C1A P1 121.6(3) . . ?
C6A C1A P1 118.6(3) . . ?
P2 O2 Pr1 163.01(14) . . ?
N30 O32 Pr1 98.88(17) . . ?
C5A C6A C1A 119.7(4) . . ?
C3A C2A C1A 119.8(4) . . ?
C3F C4F C5F 120.2(4) . . ?
C5B C6B C1B 120.0(3) . . ?
C3B C2B C1B 120.3(3) . . ?
C3 C3 P3 111.9(3) 3_756 . ?
O33 N30 O32 120.9(3) . . ?
O33 N30 O31 122.1(3) . . ?
O32 N30 O31 117.0(3) . . ?
O33 N30 Pr1 175.0(2) . . ?
O32 N30 Pr1 56.68(15) . . ?
O31 N30 Pr1 60.50(15) . . ?
N20 O21 Pr1 97.89(17) . . ?
C5A C4A C3A 120.0(4) . . ?
O13 N10 O12 122.0(3) . . ?
O13 N10 O11 121.5(3) . . ?
O12 N10 O11 116.5(3) . . ?
O13 N10 Pr1 173.3(2) . . ?
O12 N10 Pr1 59.77(15) . . ?
O11 N10 Pr1 57.18(15) . . ?
C2 C1 P1 113.7(2) 4_666 . ?
C1F C6F C5F 119.4(4) . . ?
C4F C3F C2F 119.8(4) . . ?
C4F C5F C6F 120.5(4) . . ?
C3F C2F C1F 120.6(4) . . ?
C4A C3A C2A 120.4(4) . . ?
C4B C5B C6B 120.5(3) . . ?
C2B C1B C6B 119.2(3) . . ?
C2B C1B P1 118.7(2) . . ?
C6B C1B P1 122.1(3) . . ?
C4E C5E C6E 120.3(3) . . ?
C3E C4E C5E 120.5(3) . . ?
C1E C2E C3E 120.6(3) . . ?
C5E C6E C1E 119.3(3) . . ?
C4E C3E C2E 119.6(3) . . ?
C2E C1E C6E 119.7(3) . . ?
C2E C1E P3 118.5(2) . . ?
C6E C1E P3 121.7(3) . . ?
C5B C4B C3B 119.4(3) . . ?
C2B C3B C4B 120.4(3) . . ?
O2 P2 C1C 110.46(14) . . ?
O2 P2 C1D 110.15(14) . . ?
C1C P2 C1D 109.21(15) . . ?
O2 P2 C2 112.49(15) . . ?
C1C P2 C2 109.08(15) . . ?
C1D P2 C2 105.29(15) . . ?
C3D C2D C1D 120.3(3) . . ?
C1 C2 P2 111.3(2) 4_565 . ?
C2D C1D C6D 119.1(3) . . ?
C2D C1D P2 119.5(3) . . ?
C6D C1D P2 121.2(3) . . ?
C5D C4D C3D 119.7(3) . . ?
C2C C1C C6C 119.2(3) . . ?
C2C C1C P2 124.5(3) . . ?
C6C C1C P2 116.3(3) . . ?
C5C C6C C1C 120.5(3) . . ?
C2D C3D C4D 120.3(3) . . ?
C4C C5C C6C 120.1(3) . . ?
C5C C4C C3C 119.6(3) . . ?
C6D C5D C4D 120.5(3) . . ?
C5D C6D C1D 120.2(3) . . ?
C3C C2C C1C 120.1(3) . . ?
C2C C3C C4C 120.4(4) . . ?
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
Pr1 O2 2.368(2) . ?
Pr1 O1 2.379(2) . ?
Pr1 O3 2.409(2) . ?
Pr1 O11 2.539(3) . ?
Pr1 O32 2.554(2) . ?
Pr1 O21 2.556(2) . ?
Pr1 O12 2.596(2) . ?
Pr1 O22 2.612(2) . ?
Pr1 O31 2.637(2) . ?
Pr1 N10 2.993(3) . ?
Pr1 N20 3.004(3) . ?
Pr1 N30 3.020(3) . ?
P3 O3 1.504(2) . ?
P3 C1F 1.802(3) . ?
P3 C1E 1.804(3) . ?
P3 C3 1.805(3) . ?
P1 O1 1.505(2) . ?
P1 C1 1.798(3) . ?
P1 C1B 1.801(3) . ?
P1 C1A 1.804(3) . ?
O22 N20 1.262(3) . ?
C1F C6F 1.384(5) . ?
C1F C2F 1.396(5) . ?
O31 N30 1.268(3) . ?
O12 N10 1.271(4) . ?
N20 O23 1.218(4) . ?
N20 O21 1.266(3) . ?
O11 N10 1.272(4) . ?
O13 N10 1.217(4) . ?
C5A C4A 1.378(7) . ?
C5A C6A 1.393(6) . ?
C1A C2A 1.393(5) . ?
C1A C6A 1.393(5) . ?
O2 P2 1.506(2) . ?
O32 N30 1.264(4) . ?
C2A C3A 1.387(6) . ?
C4F C3F 1.375(6) . ?
C4F C5F 1.377(7) . ?
C6B C5B 1.383(5) . ?
C6B C1B 1.398(5) . ?
C2B C3B 1.377(5) . ?
C2B C1B 1.390(5) . ?
O33 N30 1.227(4) . ?
C3 C3 1.539(6) 3_756 ?
C4A C3A 1.382(7) . ?
C1 C2 1.531(4) 4_666 ?
C6F C5F 1.396(6) . ?
C3F C2F 1.379(5) . ?
C5B C4B 1.382(5) . ?
C5E C4E 1.387(5) . ?
C5E C6E 1.390(5) . ?
C4E C3E 1.381(5) . ?
C2E C1E 1.388(5) . ?
C2E C3E 1.388(5) . ?
C6E C1E 1.403(5) . ?
C4B C3B 1.392(5) . ?
P2 C1C 1.797(3) . ?
P2 C1D 1.802(3) . ?
P2 C2 1.808(3) . ?
C2D C3D 1.384(5) . ?
C2D C1D 1.394(5) . ?
C2 C1 1.531(4) 4_565 ?
C1D C6D 1.400(5) . ?
C4D C5D 1.386(5) . ?
C4D C3D 1.386(5) . ?
C1C C2C 1.385(5) . ?
C1C C6C 1.394(5) . ?
C6C C5C 1.383(5) . ?
C5C C4C 1.377(5) . ?
C4C C3C 1.391(5) . ?
C5D C6D 1.380(5) . ?
C2C C3C 1.383(5) . ?
