#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300954.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_4300954
loop_
_publ_author_name
'Zdenek Spichal'
'Marek Necas'
'Jiri Pinkas'
_publ_section_title
;

From Parquets to Bricks: A Series of Lanthanide Coordination Polymers

with Bis(diphenylphosphino)ethane Dioxide

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2080
_journal_paper_doi               10.1021/ic048826f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H36 Cl3 N3 O12 P3 Pr'
_chemical_formula_weight         1114.91
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.896(14)
_cell_angle_beta                 90.231(11)
_cell_angle_gamma                109.244(12)
_cell_formula_units_Z            2
_cell_length_a                   12.0813(16)
_cell_length_b                   15.0042(19)
_cell_length_c                   15.599(2)
_cell_measurement_temperature    120(2)
_cell_volume                     2387.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.350
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          2.508
_refine_ls_shift/su_mean         0.080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                6874
_reflns_number_total             8410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048826fsi20040825_065511_09.cif
_cod_data_source_block           1b
_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_cell_volume        2387.7(6)
_cod_database_code               4300954
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
Pr1 Pr -0.079094(18) 0.804527(15) 0.669997(14) 0.01603(6) Uani 1 1 d . . .
P1 P 0.10148(8) 1.05068(7) 0.64235(6) 0.0160(2) Uani 1 1 d . . .
P2 P 0.13379(8) 0.66147(7) 0.55622(6) 0.0168(2) Uani 1 1 d . . .
P3 P 0.10543(8) 0.90639(7) 0.91833(6) 0.0183(2) Uani 1 1 d . . .
O1 O 0.0603(2) 0.94988(17) 0.65316(15) 0.0195(5) Uani 1 1 d . . .
O2 O 0.0587(2) 0.72264(17) 0.61073(15) 0.0216(6) Uani 1 1 d . . .
O3 O 0.0405(2) 0.86402(17) 0.81863(15) 0.0204(5) Uani 1 1 d . . .
O11 O -0.1415(2) 0.64877(18) 0.71283(17) 0.0273(6) Uani 1 1 d . . .
O12 O -0.2409(2) 0.7526(2) 0.76355(18) 0.0337(7) Uani 1 1 d . . .
O13 O -0.2511(3) 0.6414(2) 0.8219(2) 0.0531(9) Uani 1 1 d . . .
O21 O -0.2240(2) 0.63658(18) 0.53154(16) 0.0244(6) Uani 1 1 d . . .
O22 O -0.1094(2) 0.75031(17) 0.48773(15) 0.0219(6) Uani 1 1 d . . .
O23 O -0.2246(3) 0.5944(2) 0.37999(17) 0.0462(8) Uani 1 1 d . . .
O31 O -0.2232(2) 0.87980(19) 0.63061(16) 0.0286(6) Uani 1 1 d . . .
O32 O -0.1352(2) 0.96521(19) 0.77774(16) 0.0290(6) Uani 1 1 d . . .
O33 O -0.2482(2) 1.0250(2) 0.72592(19) 0.0360(7) Uani 1 1 d . . .
N10 N -0.2125(3) 0.6797(3) 0.7675(2) 0.0320(8) Uani 1 1 d . . .
N20 N -0.1879(3) 0.6584(2) 0.4635(2) 0.0238(7) Uani 1 1 d . . .
N30 N -0.2035(3) 0.9590(2) 0.7124(2) 0.0238(7) Uani 1 1 d . . .
C1 C 0.0033(3) 1.0437(2) 0.5498(2) 0.0174(8) Uani 1 1 d . . .
H1A H -0.0759 1.0314 0.5663 0.021 Uiso 1 1 calc R . .
H1B H 0.0307 1.1111 0.5476 0.021 Uiso 1 1 calc R . .
C2 C 0.0634(3) 0.5242(3) 0.5276(2) 0.0219(8) Uani 1 1 d . . .
H2A H 0.1104 0.4856 0.4894 0.026 Uiso 1 1 calc R . .
H2B H 0.0613 0.5167 0.5865 0.026 Uiso 1 1 calc R . .
C3 C 0.0205(3) 0.9595(3) 1.0067(2) 0.0226(8) Uani 1 1 d . . .
H3A H -0.0489 0.9021 1.0041 0.027 Uiso 1 1 calc R . .
H3B H 0.0682 0.9932 1.0698 0.027 Uiso 1 1 calc R . .
C1A C 0.2495(3) 1.0769(3) 0.6142(2) 0.0182(8) Uani 1 1 d . . .
C2A C 0.2970(3) 1.1467(3) 0.5760(3) 0.0289(9) Uani 1 1 d . . .
H2AA H 0.2501 1.1778 0.5605 0.035 Uiso 1 1 calc R . .
C3A C 0.4136(4) 1.1705(3) 0.5607(3) 0.0383(11) Uani 1 1 d . . .
H3AA H 0.4445 1.2168 0.5343 0.046 Uiso 1 1 calc R . .
C4A C 0.4840(4) 1.1260(3) 0.5844(3) 0.0359(10) Uani 1 1 d . . .
H4AA H 0.5625 1.1424 0.5741 0.043 Uiso 1 1 calc R . .
C5A C 0.4386(4) 1.0573(3) 0.6233(3) 0.0371(10) Uani 1 1 d . . .
H5AA H 0.4867 1.0279 0.6400 0.045 Uiso 1 1 calc R . .
C6A C 0.3219(3) 1.0318(3) 0.6377(3) 0.0287(9) Uani 1 1 d . . .
H6AA H 0.2913 0.9845 0.6632 0.034 Uiso 1 1 calc R . .
C1B C 0.1097(3) 1.1630(3) 0.7517(2) 0.0185(8) Uani 1 1 d . . .
C2B C 0.1480(4) 1.1674(3) 0.8377(3) 0.0366(11) Uani 1 1 d . . .
H2BA H 0.1649 1.1112 0.8376 0.044 Uiso 1 1 calc R . .
C3B C 0.1614(4) 1.2539(3) 0.9235(3) 0.0380(11) Uani 1 1 d . . .
H3BA H 0.1889 1.2563 0.9805 0.046 Uiso 1 1 calc R . .
C4B C 0.1345(4) 1.3362(3) 0.9251(3) 0.0392(11) Uani 1 1 d . . .
H4BA H 0.1419 1.3939 0.9831 0.047 Uiso 1 1 calc R . .
C5B C 0.0968(5) 1.3329(4) 0.8407(3) 0.0645(16) Uani 1 1 d . . .
H5BA H 0.0782 1.3887 0.8416 0.077 Uiso 1 1 calc R . .
C6B C 0.0858(4) 1.2478(3) 0.7542(3) 0.0488(13) Uani 1 1 d . . .
H6BA H 0.0623 1.2477 0.6972 0.059 Uiso 1 1 calc R . .
C1C C 0.2774(3) 0.7090(3) 0.6254(2) 0.0199(8) Uani 1 1 d . . .
C2C C 0.3750(3) 0.7801(3) 0.6127(3) 0.0351(10) Uani 1 1 d . . .
H2CA H 0.3667 0.7996 0.5645 0.042 Uiso 1 1 calc R . .
C3C C 0.4839(4) 0.8225(4) 0.6697(3) 0.0445(12) Uani 1 1 d . . .
H3CA H 0.5484 0.8695 0.6594 0.053 Uiso 1 1 calc R . .
C4C C 0.4974(4) 0.7956(3) 0.7412(3) 0.0432(11) Uani 1 1 d . . .
H4CA H 0.5710 0.8245 0.7800 0.052 Uiso 1 1 calc R . .
C5C C 0.4016(4) 0.7252(4) 0.7560(3) 0.0570(14) Uani 1 1 d . . .
H5CA H 0.4108 0.7066 0.8046 0.068 Uiso 1 1 calc R . .
C6C C 0.2922(4) 0.6825(3) 0.6986(3) 0.0443(12) Uani 1 1 d . . .
H6CA H 0.2279 0.6356 0.7092 0.053 Uiso 1 1 calc R . .
C1D C 0.1550(3) 0.6727(3) 0.4466(2) 0.0197(8) Uani 1 1 d . . .
C2D C 0.1569(3) 0.7640(3) 0.4430(3) 0.0269(9) Uani 1 1 d . . .
H2DA H 0.1420 0.8162 0.4951 0.032 Uiso 1 1 calc R . .
C3D C 0.1811(4) 0.7768(4) 0.3610(3) 0.0458(13) Uani 1 1 d . . .
H3DA H 0.1844 0.8386 0.3588 0.055 Uiso 1 1 calc R . .
C4D C 0.2001(4) 0.6986(4) 0.2834(3) 0.0508(13) Uani 1 1 d . . .
H4DA H 0.2150 0.7070 0.2284 0.061 Uiso 1 1 calc R . .
C5D C 0.1972(4) 0.6082(4) 0.2865(3) 0.0495(13) Uani 1 1 d . . .
H5DA H 0.2093 0.5553 0.2332 0.059 Uiso 1 1 calc R . .
C6D C 0.1764(3) 0.5944(3) 0.3681(3) 0.0326(10) Uani 1 1 d . . .
H6DA H 0.1768 0.5336 0.3704 0.039 Uiso 1 1 calc R . .
C1E C 0.1292(3) 0.8048(3) 0.9396(2) 0.0219(8) Uani 1 1 d . . .
C2E C 0.0830(4) 0.7007(3) 0.8710(3) 0.0428(11) Uani 1 1 d . . .
H2EA H 0.0407 0.6829 0.8125 0.051 Uiso 1 1 calc R . .
C3E C 0.0997(4) 0.6229(3) 0.8892(4) 0.0560(14) Uani 1 1 d . . .
H3EA H 0.0681 0.5528 0.8431 0.067 Uiso 1 1 calc R . .
C4E C 0.1626(4) 0.6490(4) 0.9753(3) 0.0464(12) Uani 1 1 d . . .
H4EA H 0.1750 0.5967 0.9867 0.056 Uiso 1 1 calc R . .
C5E C 0.2073(4) 0.7517(3) 1.0444(3) 0.0396(11) Uani 1 1 d . . .
H5EA H 0.2486 0.7690 1.1030 0.047 Uiso 1 1 calc R . .
C6E C 0.1908(3) 0.8297(3) 1.0267(3) 0.0306(9) Uani 1 1 d . . .
H6EA H 0.2213 0.8995 1.0735 0.037 Uiso 1 1 calc R . .
C1F C 0.2471(3) 1.0075(3) 0.9390(2) 0.0213(8) Uani 1 1 d . . .
C2F C 0.3215(4) 0.9874(3) 0.8703(3) 0.0389(11) Uani 1 1 d . . .
H2FA H 0.2979 0.9221 0.8167 0.047 Uiso 1 1 calc R . .
C3F C 0.4292(4) 1.0640(4) 0.8819(3) 0.0553(13) Uani 1 1 d . . .
H3FA H 0.4791 1.0496 0.8368 0.066 Uiso 1 1 calc R . .
C4F C 0.4645(4) 1.1632(4) 0.9604(3) 0.0527(13) Uani 1 1 d . . .
H4FA H 0.5367 1.2154 0.9669 0.063 Uiso 1 1 calc R . .
C5F C 0.3921(4) 1.1835(3) 1.0282(3) 0.0444(12) Uani 1 1 d . . .
H5FA H 0.4150 1.2496 1.0807 0.053 Uiso 1 1 calc R . .
C6F C 0.2848(3) 1.1053(3) 1.0183(3) 0.0297(9) Uani 1 1 d . . .
H6FA H 0.2375 1.1187 1.0655 0.036 Uiso 1 1 calc R . .
C100 C -0.4976(4) 0.5289(4) 0.5515(3) 0.0625(15) Uani 1 1 d . . .
Cl10 Cl -0.44083(13) 0.45334(12) 0.59811(12) 0.0806(5) Uani 1 1 d . . .
C200 C -0.438(2) 0.5599(19) 0.1928(16) 0.147(12) Uani 0.492(8) 1 d PDU A 1
Cl20 Cl -0.3686(4) 0.4641(2) 0.1495(3) 0.0624(11) Uani 0.492(8) 1 d PDU A 1
C300 C -0.5179(18) 0.5481(16) 0.1335(10) 0.124(8) Uani 0.492(8) 1 d PDU A 1
Cl30 Cl -0.5623(5) 0.6602(5) 0.1567(5) 0.0842(16) Uani 0.492(8) 1 d PDU A 1
C201 C -0.4059(12) 0.5912(10) 0.1912(12) 0.084(5) Uani 0.508(8) 1 d PDU A 2
C301 C -0.496(2) 0.6134(17) 0.1976(8) 0.204(13) Uani 0.508(8) 1 d PDU A 2
Cl21 Cl -0.4120(4) 0.4643(2) 0.1055(4) 0.0656(14) Uani 0.508(8) 1 d PDU A 2
Cl31 Cl -0.5896(3) 0.5976(4) 0.1026(3) 0.0601(14) Uani 0.508(8) 1 d PDU A 2
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'
Cl Cl 0.1484 0.1585 '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 O3 81.80(8) . . ?
O2 Pr1 O1 84.15(8) . . ?
O3 Pr1 O1 88.05(8) . . ?
O2 Pr1 O12 126.48(8) . . ?
O3 Pr1 O12 80.23(8) . . ?
O1 Pr1 O12 144.42(8) . . ?
O2 Pr1 O31 144.77(8) . . ?
O3 Pr1 O31 128.79(8) . . ?
O1 Pr1 O31 80.53(8) . . ?
O12 Pr1 O31 81.05(8) . . ?
O2 Pr1 O21 82.74(8) . . ?
O3 Pr1 O21 141.67(7) . . ?
O1 Pr1 O21 124.86(7) . . ?
O12 Pr1 O21 81.27(8) . . ?
O31 Pr1 O21 80.43(8) . . ?
O2 Pr1 O11 76.62(8) . . ?
O3 Pr1 O11 73.47(8) . . ?
O1 Pr1 O11 154.87(8) . . ?
O12 Pr1 O11 49.97(8) . . ?
O31 Pr1 O11 124.30(8) . . ?
O21 Pr1 O11 68.91(7) . . ?
O2 Pr1 O22 75.32(8) . . ?
O3 Pr1 O22 152.62(8) . . ?
O1 Pr1 O22 74.97(7) . . ?
O12 Pr1 O22 125.71(8) . . ?
O31 Pr1 O22 70.14(7) . . ?
O21 Pr1 O22 49.89(7) . . ?
O11 Pr1 O22 114.61(7) . . ?
O2 Pr1 O32 152.80(8) . . ?
O3 Pr1 O32 79.44(8) . . ?
O1 Pr1 O32 75.73(8) . . ?
O12 Pr1 O32 69.16(8) . . ?
O31 Pr1 O32 49.35(7) . . ?
O21 Pr1 O32 123.83(8) . . ?
O11 Pr1 O32 116.03(8) . . ?
O22 Pr1 O32 115.69(7) . . ?
O2 Pr1 N10 101.30(9) . . ?
O3 Pr1 N10 72.25(8) . . ?
O1 Pr1 N10 158.36(8) . . ?
O12 Pr1 N10 25.21(8) . . ?
O31 Pr1 N10 104.60(9) . . ?
O21 Pr1 N10 76.76(8) . . ?
O11 Pr1 N10 25.16(8) . . ?
O22 Pr1 N10 126.65(8) . . ?
O32 Pr1 N10 91.54(9) . . ?
O2 Pr1 N20 76.50(8) . . ?
O3 Pr1 N20 155.85(8) . . ?
O1 Pr1 N20 100.02(8) . . ?
O12 Pr1 N20 104.32(8) . . ?
O31 Pr1 N20 75.23(8) . . ?
O21 Pr1 N20 24.89(7) . . ?
O11 Pr1 N20 91.14(8) . . ?
O22 Pr1 N20 25.08(7) . . ?
O32 Pr1 N20 124.54(8) . . ?
N10 Pr1 N20 101.61(8) . . ?
O2 Pr1 N30 158.66(8) . . ?
O3 Pr1 N30 104.01(8) . . ?
O1 Pr1 N30 75.66(8) . . ?
O12 Pr1 N30 74.86(8) . . ?
O31 Pr1 N30 24.81(7) . . ?
O21 Pr1 N30 103.09(8) . . ?
O11 Pr1 N30 124.70(8) . . ?
O22 Pr1 N30 92.58(8) . . ?
O32 Pr1 N30 24.60(7) . . ?
N10 Pr1 N30 100.02(9) . . ?
N20 Pr1 N30 100.04(8) . . ?
O1 P1 C1B 111.97(14) . . ?
O1 P1 C1A 109.60(15) . . ?
C1B P1 C1A 106.13(15) . . ?
O1 P1 C1 111.85(14) . . ?
C1B P1 C1 107.62(16) . . ?
C1A P1 C1 109.48(15) . . ?
O2 P2 C1C 111.41(15) . . ?
O2 P2 C1D 110.80(14) . . ?
C1C P2 C1D 107.89(16) . . ?
O2 P2 C2 110.38(15) . . ?
C1C P2 C2 107.54(16) . . ?
C1D P2 C2 108.70(16) . . ?
O3 P3 C1F 110.99(14) . . ?
O3 P3 C3 110.98(15) . . ?
C1F P3 C3 108.84(17) . . ?
O3 P3 C1E 111.96(15) . . ?
C1F P3 C1E 108.19(16) . . ?
C3 P3 C1E 105.68(15) . . ?
P1 O1 Pr1 156.14(14) . . ?
P2 O2 Pr1 170.20(14) . . ?
P3 O3 Pr1 173.32(14) . . ?
N10 O11 Pr1 95.28(19) . . ?
N10 O12 Pr1 96.1(2) . . ?
N20 O21 Pr1 97.44(18) . . ?
N20 O22 Pr1 95.76(17) . . ?
N30 O31 Pr1 97.91(19) . . ?
N30 O32 Pr1 96.31(19) . . ?
O13 N10 O11 121.4(3) . . ?
O13 N10 O12 121.8(3) . . ?
O11 N10 O12 116.9(3) . . ?
O13 N10 Pr1 168.1(3) . . ?
O11 N10 Pr1 59.56(16) . . ?
O12 N10 Pr1 58.70(16) . . ?
O23 N20 O21 121.6(3) . . ?
O23 N20 O22 121.9(3) . . ?
O21 N20 O22 116.6(3) . . ?
O23 N20 Pr1 173.8(2) . . ?
O21 N20 Pr1 57.67(15) . . ?
O22 N20 Pr1 59.17(15) . . ?
O33 N30 O32 122.3(3) . . ?
O33 N30 O31 121.6(3) . . ?
O32 N30 O31 116.1(3) . . ?
O33 N30 Pr1 175.2(2) . . ?
O32 N30 Pr1 59.09(16) . . ?
O31 N30 Pr1 57.27(16) . . ?
C1 C1 P1 113.0(3) 2_576 . ?
C2 C2 P2 112.3(3) 2_566 . ?
C3 C3 P3 113.3(3) 2_577 . ?
C2A C1A C6A 118.7(3) . . ?
C2A C1A P1 121.6(3) . . ?
C6A C1A P1 119.5(3) . . ?
C1A C2A C3A 120.4(4) . . ?
C4A C3A C2A 120.3(4) . . ?
C3A C4A C5A 120.0(4) . . ?
C4A C5A C6A 120.3(4) . . ?
C5A C6A C1A 120.3(4) . . ?
C6B C1B C2B 118.2(3) . . ?
C6B C1B P1 123.3(3) . . ?
C2B C1B P1 118.4(3) . . ?
C3B C2B C1B 120.9(4) . . ?
C4B C3B C2B 120.2(4) . . ?
C3B C4B C5B 119.4(4) . . ?
C4B C5B C6B 120.8(4) . . ?
C5B C6B C1B 120.3(4) . . ?
C2C C1C C6C 117.9(4) . . ?
C2C C1C P2 121.0(3) . . ?
C6C C1C P2 120.9(3) . . ?
C3C C2C C1C 121.6(4) . . ?
C4C C3C C2C 120.0(4) . . ?
C3C C4C C5C 119.9(4) . . ?
C4C C5C C6C 120.1(4) . . ?
C5C C6C C1C 120.6(4) . . ?
C2D C1D C6D 119.9(3) . . ?
C2D C1D P2 118.9(3) . . ?
C6D C1D P2 121.1(3) . . ?
C1D C2D C3D 119.6(4) . . ?
C4D C3D C2D 120.1(4) . . ?
C5D C4D C3D 120.4(4) . . ?
C4D C5D C6D 120.8(4) . . ?
C5D C6D C1D 119.3(4) . . ?
C2E C1E C6E 119.2(3) . . ?
C2E C1E P3 120.7(3) . . ?
C6E C1E P3 120.1(3) . . ?
C1E C2E C3E 120.1(4) . . ?
C4E C3E C2E 120.1(4) . . ?
C5E C4E C3E 120.3(4) . . ?
C4E C5E C6E 119.8(4) . . ?
C5E C6E C1E 120.5(4) . . ?
C6F C1F C2F 118.7(3) . . ?
C6F C1F P3 123.0(3) . . ?
C2F C1F P3 118.3(3) . . ?
C3F C2F C1F 120.1(4) . . ?
C2F C3F C4F 120.7(4) . . ?
C5F C4F C3F 119.5(4) . . ?
C4F C5F C6F 120.0(4) . . ?
C1F C6F C5F 120.9(4) . . ?
C100 C100 Cl10 101.6(5) 2_466 . ?
C300 C200 Cl20 115.1(17) . . ?
C200 C300 Cl30 117.9(16) . . ?
C301 C201 Cl21 120.1(12) . . ?
C201 C301 Cl31 125.8(14) . . ?
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 2.354(2) . ?
Pr1 O3 2.375(2) . ?
Pr1 O1 2.393(2) . ?
Pr1 O12 2.556(2) . ?
Pr1 O31 2.560(2) . ?
Pr1 O21 2.561(2) . ?
Pr1 O11 2.576(2) . ?
Pr1 O22 2.594(2) . ?
Pr1 O32 2.602(2) . ?
Pr1 N10 2.975(3) . ?
Pr1 N20 3.005(3) . ?
Pr1 N30 3.014(3) . ?
P1 O1 1.511(2) . ?
P1 C1B 1.797(3) . ?
P1 C1A 1.798(4) . ?
P1 C1 1.811(3) . ?
P2 O2 1.512(2) . ?
P2 C1C 1.790(4) . ?
P2 C1D 1.798(3) . ?
P2 C2 1.799(3) . ?
P3 O3 1.506(2) . ?
P3 C1F 1.791(4) . ?
P3 C3 1.794(3) . ?
P3 C1E 1.797(3) . ?
O11 N10 1.270(4) . ?
O12 N10 1.274(4) . ?
O13 N10 1.227(4) . ?
O21 N20 1.276(3) . ?
O22 N20 1.280(3) . ?
O23 N20 1.215(3) . ?
O31 N30 1.277(4) . ?
O32 N30 1.262(3) . ?
O33 N30 1.221(3) . ?
C1 C1 1.535(6) 2_576 ?
C2 C2 1.533(6) 2_566 ?
C3 C3 1.540(6) 2_577 ?
C1A C2A 1.383(5) . ?
C1A C6A 1.397(5) . ?
C2A C3A 1.383(5) . ?
C3A C4A 1.372(5) . ?
C4A C5A 1.374(5) . ?
C5A C6A 1.380(5) . ?
C1B C6B 1.380(5) . ?
C1B C2B 1.386(5) . ?
C2B C3B 1.378(5) . ?
C3B C4B 1.368(5) . ?
C4B C5B 1.367(6) . ?
C5B C6B 1.380(5) . ?
C1C C2C 1.385(5) . ?
C1C C6C 1.387(5) . ?
C2C C3C 1.374(5) . ?
C3C C4C 1.363(5) . ?
C4C C5C 1.382(6) . ?
C5C C6C 1.381(6) . ?
C1D C2D 1.387(5) . ?
C1D C6D 1.392(5) . ?
C2D C3D 1.390(5) . ?
C3D C4D 1.371(6) . ?
C4D C5D 1.366(6) . ?
C5D C6D 1.383(5) . ?
C1E C2E 1.382(5) . ?
C1E C6E 1.385(5) . ?
C2E C3E 1.385(5) . ?
C3E C4E 1.373(6) . ?
C4E C5E 1.370(6) . ?
C5E C6E 1.383(5) . ?
C1F C6F 1.385(5) . ?
C1F C2F 1.401(5) . ?
C2F C3F 1.372(6) . ?
C3F C4F 1.393(6) . ?
C4F C5F 1.374(6) . ?
C5F C6F 1.387(5) . ?
C100 C100 1.459(10) 2_466 ?
C100 Cl10 1.867(5) . ?
C200 C300 1.24(2) . ?
C200 Cl20 1.794(12) . ?
C300 Cl30 1.826(12) . ?
C201 C301 1.226(18) . ?
C201 Cl21 1.784(12) . ?
C301 Cl31 1.750(10) . ?
