#------------------------------------------------------------------------------
#$Date: 2017-01-03 13:12:59 +0200 (Tue, 03 Jan 2017) $
#$Revision: 189754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/50/4305021.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_4305021
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Balasubramanian Murugesa Pandian'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
'Jagadese J. Vittal'
'Ahmad Houri'
'Rodolphe Clérac'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
Trinuclear Heterobimetallic Ni2Ln complexes [L2Ni2Ln][ClO4] (Ln = La, Ce,
Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er; LH3=
(S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3): From Simple Paramagnetic Complexes
to Single-Molecule Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4918
_journal_page_last               4929
_journal_paper_doi               10.1021/ic800199x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C56 H70 Cl7 N12 Ni2 O20 P2 Pr S2'
_chemical_formula_weight         1863.78
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 121.097(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.732(4)
_cell_length_b                   11.7097(18)
_cell_length_c                   18.009(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3743.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9700
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.6535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.392(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0385
_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)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                5735
_reflns_number_total             6303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800199x-file004_03.cif
_cod_data_source_block           Ni2Pr
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-03

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        3743.6(12)
_cod_database_code               4305021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pr1 Pr 0.5000 0.005306(19) 0.5000 0.01557(11) Uani 1 2 d S . . 0
Ni1 Ni 0.39224(3) 0.00156(8) 0.28114(3) 0.01566(14) Uani 1 1 d . . . 0
S1 S 0.22685(7) -0.00971(13) -0.05471(7) 0.0248(3) Uani 1 1 d . . . 0
P1 P 0.28816(7) -0.00420(14) 0.06975(7) 0.0193(3) Uani 1 1 d . . . 0
O11 O 0.4740(2) -0.1075(3) 0.3703(2) 0.0185(9) Uani 1 1 d . . . 0
O12 O 0.5733(2) -0.2079(3) 0.5093(2) 0.0195(9) Uani 1 1 d . . . 0
O21 O 0.4697(2) 0.1156(3) 0.3668(2) 0.0167(8) Uani 1 1 d . . . 0
O22 O 0.5723(2) 0.2178(3) 0.5057(2) 0.0171(8) Uani 1 1 d . . . 0
O31 O 0.36622(16) 0.0027(4) 0.37763(17) 0.0173(6) Uani 1 1 d . . . 0
O32 O 0.37216(16) 0.0095(4) 0.52434(18) 0.0194(6) Uani 1 1 d . . . 0
N11 N 0.3794(2) -0.0151(4) 0.1062(2) 0.0206(10) Uani 1 1 d . . . 0
N12 N 0.4231(2) -0.0551(4) 0.1948(3) 0.0177(9) Uani 1 1 d . . . 0
N21 N 0.2780(3) 0.1167(4) 0.1117(3) 0.0217(11) Uani 1 1 d . . . 0
N22 N 0.3415(2) 0.1386(4) 0.1994(3) 0.0190(9) Uani 1 1 d . . . 0
N31 N 0.2686(3) -0.1094(4) 0.1173(3) 0.0200(11) Uani 1 1 d . . . 0
N32 N 0.2929(2) -0.0866(3) 0.2074(3) 0.0186(9) Uani 1 1 d . . . 0
C11 C 0.4197(3) 0.0660(5) 0.0832(4) 0.0290(13) Uani 1 1 d . . . 0
H11A H 0.4415 0.1264 0.1272 0.044 Uiso 1 1 calc R . . 0
H11B H 0.3847 0.0998 0.0266 0.044 Uiso 1 1 calc R . . 0
H11C H 0.4601 0.0262 0.0806 0.044 Uiso 1 1 calc R . . 0
C12 C 0.4663(3) -0.1396(4) 0.2027(3) 0.0186(11) Uani 1 1 d . . . 0
H12 H 0.4644 -0.1654 0.1516 0.022 Uiso 1 1 calc R . . 0
C13 C 0.5175(3) -0.1984(4) 0.2830(3) 0.0193(11) Uani 1 1 d . . . 0
C14 C 0.5193(3) -0.1779(4) 0.3613(3) 0.0172(11) Uani 1 1 d . . . 0
C15 C 0.5747(3) -0.2360(4) 0.4358(3) 0.0181(11) Uani 1 1 d . . . 0
C16 C 0.6238(3) -0.3115(4) 0.4325(3) 0.0201(11) Uani 1 1 d . . . 0
H16 H 0.6606 -0.3494 0.4837 0.024 Uiso 1 1 calc R . . 0
C17 C 0.6197(3) -0.3329(4) 0.3532(3) 0.0228(12) Uani 1 1 d . . . 0
H17 H 0.6538 -0.3846 0.3506 0.027 Uiso 1 1 calc R . . 0
C18 C 0.5659(3) -0.2781(4) 0.2799(3) 0.0230(12) Uani 1 1 d . . . 0
H18 H 0.5616 -0.2948 0.2258 0.028 Uiso 1 1 calc R . . 0
C19 C 0.6119(3) -0.2862(5) 0.5810(4) 0.0252(13) Uani 1 1 d . . . 0
H19A H 0.5937 -0.3639 0.5613 0.038 Uiso 1 1 calc R . . 0
H19B H 0.6022 -0.2649 0.6270 0.038 Uiso 1 1 calc R . . 0
H19C H 0.6662 -0.2828 0.6036 0.038 Uiso 1 1 calc R . . 0
C21 C 0.2059(3) 0.1533(5) 0.0975(4) 0.0284(13) Uani 1 1 d . . . 0
H21A H 0.1979 0.1200 0.1421 0.043 Uiso 1 1 calc R . . 0
H21B H 0.1657 0.1280 0.0401 0.043 Uiso 1 1 calc R . . 0
H21C H 0.2051 0.2368 0.1007 0.043 Uiso 1 1 calc R . . 0
C22 C 0.3664(3) 0.2417(4) 0.2084(3) 0.0210(12) Uani 1 1 d . . . 0
H22 H 0.3414 0.2898 0.1589 0.025 Uiso 1 1 calc R . . 0
C23 C 0.4276(3) 0.2909(4) 0.2848(3) 0.0194(11) Uani 1 1 d . . . 0
C24 C 0.4746(3) 0.2268(4) 0.3610(3) 0.0187(11) Uani 1 1 d . . . 0
C25 C 0.5301(3) 0.2871(4) 0.4339(3) 0.0168(10) Uani 1 1 d . . . 0
C26 C 0.5394(3) 0.4037(4) 0.4327(3) 0.0187(11) Uani 1 1 d . . . 0
H26 H 0.5772 0.4420 0.4830 0.022 Uiso 1 1 calc R . . 0
C27 C 0.4928(3) 0.4649(5) 0.3569(3) 0.0250(12) Uani 1 1 d . . . 0
H27 H 0.4983 0.5453 0.3557 0.030 Uiso 1 1 calc R . . 0
C28 C 0.4396(3) 0.4092(4) 0.2846(3) 0.0224(12) Uani 1 1 d . . . 0
H28 H 0.4098 0.4512 0.2327 0.027 Uiso 1 1 calc R . . 0
C29 C 0.6410(3) 0.2635(5) 0.5750(3) 0.0224(12) Uani 1 1 d . . . 0
H29A H 0.6742 0.2841 0.5533 0.034 Uiso 1 1 calc R . . 0
H29B H 0.6659 0.2062 0.6210 0.034 Uiso 1 1 calc R . . 0
H29C H 0.6301 0.3317 0.5983 0.034 Uiso 1 1 calc R . . 0
C31 C 0.2738(3) -0.2287(4) 0.0994(4) 0.0250(12) Uani 1 1 d . . . 0
H31A H 0.3253 -0.2561 0.1385 0.038 Uiso 1 1 calc R . . 0
H31B H 0.2611 -0.2371 0.0392 0.038 Uiso 1 1 calc R . . 0
H31C H 0.2386 -0.2737 0.1085 0.038 Uiso 1 1 calc R . . 0
C32 C 0.2413(3) -0.1090(4) 0.2252(4) 0.0238(12) Uani 1 1 d . . . 0
H32 H 0.1952 -0.1390 0.1795 0.029 Uiso 1 1 calc R . . 0
C33 C 0.2467(3) -0.0929(4) 0.3071(3) 0.0214(11) Uani 1 1 d . . . 0
C34 C 0.3083(3) -0.0408(4) 0.3789(3) 0.0203(11) Uani 1 1 d . . . 0
C35 C 0.3083(3) -0.0371(4) 0.4573(3) 0.0193(11) Uani 1 1 d . . . 0
C36 C 0.2501(3) -0.0799(4) 0.4631(4) 0.0239(12) Uani 1 1 d . . . 0
H36 H 0.2517 -0.0758 0.5168 0.029 Uiso 1 1 calc R . . 0
C37 C 0.1875(3) -0.1303(5) 0.3909(4) 0.0300(14) Uani 1 1 d . . . 0
H37 H 0.1466 -0.1588 0.3950 0.036 Uiso 1 1 calc R . . 0
C38 C 0.1868(3) -0.1373(5) 0.3148(4) 0.0270(13) Uani 1 1 d . . . 0
H38 H 0.1453 -0.1727 0.2660 0.032 Uiso 1 1 calc R . . 0
C39 C 0.3708(3) 0.0389(4) 0.6016(3) 0.0239(13) Uani 1 1 d . . . 0
H39A H 0.3295 0.0925 0.5865 0.036 Uiso 1 1 calc R . . 0
H39B H 0.4188 0.0745 0.6440 0.036 Uiso 1 1 calc R . . 0
H39C H 0.3632 -0.0304 0.6267 0.036 Uiso 1 1 calc R . . 0
C1 C 0.1861(4) 0.4929(7) 0.1871(4) 0.0479(17) Uani 1 1 d . . . 0
H1 H 0.1827 0.4612 0.1337 0.058 Uiso 1 1 calc R . . 0
Cl1 Cl 0.12134(13) 0.6071(2) 0.1556(2) 0.1021(10) Uani 1 1 d . . . 0
Cl2 Cl 0.1662(2) 0.3825(2) 0.2374(2) 0.1102(12) Uani 1 1 d . . . 0
Cl3 Cl 0.27701(10) 0.54325(16) 0.25424(10) 0.0508(5) Uani 1 1 d . . . 0
Cl4 Cl 0.0000 0.2734(2) 0.0000 0.0361(5) Uani 1 2 d S . . 0
O41 O 0.0530(8) 0.3316(15) -0.0007(8) 0.047(4) Uani 0.50 1 d P A 1 0
O42 O -0.0354(7) 0.1918(13) -0.0752(8) 0.040(3) Uani 0.50 1 d P A 1 0
O41' O 0.0681(10) 0.352(2) 0.0328(13) 0.104(9) Uani 0.50 1 d P A 2 0
O42' O -0.0005(12) 0.2134(15) -0.0657(12) 0.081(7) Uani 0.50 1 d P A 2 0
O50 O 0.0761(5) 0.9071(8) 0.0101(6) 0.048(2) Uiso 0.50 1 d P . . 2
O51 O 1.0055(8) 0.9099(12) 0.8702(9) 0.090(4) Uiso 0.50 1 d P . . 2
O50' O 0.0542(5) 0.7944(8) 0.0303(6) 0.050(2) Uiso 0.50 1 d P . . 2
O51' O 0.9583(10) 0.9612(15) 0.8649(10) 0.117(5) Uiso 0.50 1 d P . . 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'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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
O11 Pr1 O11 115.85(17) . 2_656 ?
O11 Pr1 O31 63.99(12) . . ?
O11 Pr1 O31 115.19(11) 2_656 . ?
O11 Pr1 O31 115.19(11) . 2_656 ?
O11 Pr1 O31 63.99(12) 2_656 2_656 ?
O31 Pr1 O31 178.60(19) . 2_656 ?
O11 Pr1 O21 178.11(15) . 2_656 ?
O11 Pr1 O21 63.18(9) 2_656 2_656 ?
O31 Pr1 O21 117.84(11) . 2_656 ?
O31 Pr1 O21 62.98(11) 2_656 2_656 ?
O11 Pr1 O21 63.18(9) . . ?
O11 Pr1 O21 178.11(15) 2_656 . ?
O31 Pr1 O21 62.98(11) . . ?
O31 Pr1 O21 117.84(11) 2_656 . ?
O21 Pr1 O21 117.85(16) 2_656 . ?
O11 Pr1 O22 110.43(11) . . ?
O11 Pr1 O22 124.68(11) 2_656 . ?
O31 Pr1 O22 111.25(12) . . ?
O31 Pr1 O22 70.05(12) 2_656 . ?
O21 Pr1 O22 69.59(11) 2_656 . ?
O21 Pr1 O22 57.08(11) . . ?
O11 Pr1 O22 124.67(11) . 2_656 ?
O11 Pr1 O22 110.43(11) 2_656 2_656 ?
O31 Pr1 O22 70.05(12) . 2_656 ?
O31 Pr1 O22 111.25(12) 2_656 2_656 ?
O21 Pr1 O22 57.08(11) 2_656 2_656 ?
O21 Pr1 O22 69.59(11) . 2_656 ?
O22 Pr1 O22 60.39(15) . 2_656 ?
O11 Pr1 O12 68.47(11) . 2_656 ?
O11 Pr1 O12 56.43(12) 2_656 2_656 ?
O31 Pr1 O12 68.05(12) . 2_656 ?
O31 Pr1 O12 110.65(12) 2_656 2_656 ?
O21 Pr1 O12 111.52(11) 2_656 2_656 ?
O21 Pr1 O12 121.83(11) . 2_656 ?
O22 Pr1 O12 178.84(12) . 2_656 ?
O22 Pr1 O12 119.84(8) 2_656 2_656 ?
O11 Pr1 O12 56.43(11) . . ?
O11 Pr1 O12 68.47(11) 2_656 . ?
O31 Pr1 O12 110.65(12) . . ?
O31 Pr1 O12 68.05(12) 2_656 . ?
O21 Pr1 O12 121.83(11) 2_656 . ?
O21 Pr1 O12 111.52(11) . . ?
O22 Pr1 O12 119.84(8) . . ?
O22 Pr1 O12 178.84(12) 2_656 . ?
O12 Pr1 O12 59.94(16) 2_656 . ?
O11 Pr1 O32 112.25(11) . . ?
O11 Pr1 O32 68.87(11) 2_656 . ?
O31 Pr1 O32 56.54(8) . . ?
O31 Pr1 O32 123.49(8) 2_656 . ?
O21 Pr1 O32 69.09(11) 2_656 . ?
O21 Pr1 O32 109.83(11) . . ?
O22 Pr1 O32 118.62(11) . . ?
O22 Pr1 O32 59.43(11) 2_656 . ?
O12 Pr1 O32 61.87(11) 2_656 . ?
O12 Pr1 O32 120.08(12) . . ?
O11 Pr1 O32 68.87(11) . 2_656 ?
O11 Pr1 O32 112.25(11) 2_656 2_656 ?
O31 Pr1 O32 123.49(8) . 2_656 ?
O31 Pr1 O32 56.54(8) 2_656 2_656 ?
O21 Pr1 O32 109.83(11) 2_656 2_656 ?
O21 Pr1 O32 69.09(11) . 2_656 ?
O22 Pr1 O32 59.43(11) . 2_656 ?
O22 Pr1 O32 118.62(12) 2_656 2_656 ?
O12 Pr1 O32 120.08(12) 2_656 2_656 ?
O12 Pr1 O32 61.87(11) . 2_656 ?
O32 Pr1 O32 178.04(17) . 2_656 ?
O21 Ni1 N32 161.32(16) . . ?
O21 Ni1 N22 86.74(16) . . ?
N32 Ni1 N22 87.60(16) . . ?
O21 Ni1 O11 78.93(11) . . ?
N32 Ni1 O11 109.65(16) . . ?
N22 Ni1 O11 161.33(16) . . ?
O21 Ni1 O31 78.79(14) . . ?
N32 Ni1 O31 86.41(15) . . ?
N22 Ni1 O31 109.66(16) . . ?
O11 Ni1 O31 79.40(14) . . ?
O21 Ni1 N12 110.41(15) . . ?
N32 Ni1 N12 87.08(17) . . ?
N22 Ni1 N12 87.43(16) . . ?
O11 Ni1 N12 86.44(16) . . ?
O31 Ni1 N12 161.40(17) . . ?
O21 Ni1 Pr1 47.41(10) . . ?
N32 Ni1 Pr1 126.63(11) . . ?
N22 Ni1 Pr1 127.49(12) . . ?
O11 Ni1 Pr1 47.10(10) . . ?
O31 Ni1 Pr1 47.37(8) . . ?
N12 Ni1 Pr1 127.18(12) . . ?
N11 P1 N31 105.7(2) . . ?
N11 P1 N21 105.8(2) . . ?
N31 P1 N21 105.9(2) . . ?
N11 P1 S1 113.00(15) . . ?
N31 P1 S1 112.62(19) . . ?
N21 P1 S1 113.22(18) . . ?
C14 O11 Ni1 129.8(3) . . ?
C14 O11 Pr1 128.6(3) . . ?
Ni1 O11 Pr1 95.43(14) . . ?
C15 O12 C19 115.5(4) . . ?
C15 O12 Pr1 115.0(3) . . ?
C19 O12 Pr1 129.4(3) . . ?
C24 O21 Ni1 130.5(3) . . ?
C24 O21 Pr1 126.6(3) . . ?
Ni1 O21 Pr1 95.57(14) . . ?
C25 O22 C29 117.3(4) . . ?
C25 O22 Pr1 114.0(3) . . ?
C29 O22 Pr1 128.4(3) . . ?
C34 O31 Ni1 130.4(3) . . ?
C34 O31 Pr1 126.7(3) . . ?
Ni1 O31 Pr1 95.09(11) . . ?
C35 O32 C39 117.0(4) . . ?
C35 O32 Pr1 113.9(3) . . ?
C39 O32 Pr1 128.5(3) . . ?
N12 N11 C11 113.5(4) . . ?
N12 N11 P1 113.4(3) . . ?
C11 N11 P1 122.8(4) . . ?
C12 N12 N11 111.9(4) . . ?
C12 N12 Ni1 128.9(3) . . ?
N11 N12 Ni1 117.6(3) . . ?
C21 N21 N22 114.2(4) . . ?
C21 N21 P1 122.2(4) . . ?
N22 N21 P1 112.5(3) . . ?
C22 N22 N21 112.2(4) . . ?
C22 N22 Ni1 128.0(4) . . ?
N21 N22 Ni1 118.5(3) . . ?
C31 N31 N32 113.7(4) . . ?
C31 N31 P1 122.2(4) . . ?
N32 N31 P1 113.7(3) . . ?
C32 N32 N31 112.7(4) . . ?
C32 N32 Ni1 128.4(4) . . ?
N31 N32 Ni1 117.8(3) . . ?
N12 C12 C13 125.5(5) . . ?
C18 C13 C14 120.5(5) . . ?
C18 C13 C12 116.6(4) . . ?
C14 C13 C12 122.9(5) . . ?
O11 C14 C15 117.8(4) . . ?
O11 C14 C13 125.1(5) . . ?
C15 C14 C13 117.1(4) . . ?
C16 C15 O12 125.4(5) . . ?
C16 C15 C14 121.9(5) . . ?
O12 C15 C14 112.7(4) . . ?
C15 C16 C17 120.0(5) . . ?
C18 C17 C16 119.1(5) . . ?
C17 C18 C13 121.3(5) . . ?
N22 C22 C23 126.7(5) . . ?
C28 C23 C24 119.3(5) . . ?
C28 C23 C22 117.7(5) . . ?
C24 C23 C22 123.0(5) . . ?
O21 C24 C25 118.8(5) . . ?
O21 C24 C23 124.0(5) . . ?
C25 C24 C23 117.3(4) . . ?
C26 C25 O22 124.6(4) . . ?
C26 C25 C24 122.3(5) . . ?
O22 C25 C24 113.2(4) . . ?
C25 C26 C27 119.4(5) . . ?
C28 C27 C26 119.9(5) . . ?
C27 C28 C23 121.7(5) . . ?
N32 C32 C33 126.4(5) . . ?
C34 C33 C38 119.8(5) . . ?
C34 C33 C32 123.8(5) . . ?
C38 C33 C32 116.4(5) . . ?
O31 C34 C33 123.9(4) . . ?
O31 C34 C35 118.4(4) . . ?
C33 C34 C35 117.7(4) . . ?
C36 C35 O32 125.0(5) . . ?
C36 C35 C34 121.6(5) . . ?
O32 C35 C34 113.4(4) . . ?
C35 C36 C37 120.9(5) . . ?
C38 C37 C36 118.7(5) . . ?
C37 C38 C33 121.3(5) . . ?
Cl3 C1 Cl2 110.7(4) . . ?
Cl3 C1 Cl1 109.8(4) . . ?
Cl2 C1 Cl1 112.6(4) . . ?
O41 Cl4 O41 116.6(17) . 2 ?
O41 Cl4 O42' 130.4(11) . 2 ?
O41 Cl4 O42' 83.7(9) 2 2 ?
O41 Cl4 O42' 83.7(9) . . ?
O41 Cl4 O42' 130.4(11) 2 . ?
O42' Cl4 O42' 118.4(14) 2 . ?
O41 Cl4 O42 110.4(8) . . ?
O41 Cl4 O42 108.7(9) 2 . ?
O42' Cl4 O42 103.5(7) 2 . ?
O42' Cl4 O42 27.7(7) . . ?
O41 Cl4 O42 108.7(9) . 2 ?
O41 Cl4 O42 110.4(8) 2 2 ?
O42' Cl4 O42 27.7(7) 2 2 ?
O42' Cl4 O42 103.5(7) . 2 ?
O42 Cl4 O42 101.0(10) . 2 ?
O41 Cl4 O41' 21.3(11) . . ?
O41 Cl4 O41' 107.4(7) 2 . ?
O42' Cl4 O41' 112.4(12) 2 . ?
O42' Cl4 O41' 103.6(11) . . ?
O42 Cl4 O41' 131.0(10) . . ?
O42 Cl4 O41' 96.3(10) 2 . ?
O41 Cl4 O41' 107.4(7) . 2 ?
O41 Cl4 O41' 21.3(11) 2 2 ?
O42' Cl4 O41' 103.6(11) 2 2 ?
O42' Cl4 O41' 112.4(12) . 2 ?
O42 Cl4 O41' 96.3(10) . 2 ?
O42 Cl4 O41' 131.0(10) 2 2 ?
O41' Cl4 O41' 105.9(18) . 2 ?
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 O11 2.488(4) . ?
Pr1 O11 2.488(4) 2_656 ?
Pr1 O31 2.497(3) . ?
Pr1 O31 2.497(3) 2_656 ?
Pr1 O21 2.501(4) 2_656 ?
Pr1 O21 2.501(4) . ?
Pr1 O22 2.878(4) . ?
Pr1 O22 2.878(4) 2_656 ?
Pr1 O12 2.882(4) 2_656 ?
Pr1 O12 2.882(4) . ?
Pr1 O32 2.901(3) . ?
Pr1 O32 2.901(3) 2_656 ?
Ni1 O21 2.045(4) . ?
Ni1 N32 2.060(4) . ?
Ni1 N22 2.061(4) . ?
Ni1 O11 2.066(4) . ?
Ni1 O31 2.069(3) . ?
Ni1 N12 2.073(4) . ?
S1 P1 1.9237(16) . ?
P1 N11 1.657(4) . ?
P1 N31 1.665(5) . ?
P1 N21 1.668(5) . ?
O11 C14 1.321(6) . ?
O12 C15 1.380(6) . ?
O12 C19 1.443(6) . ?
O21 C24 1.315(6) . ?
O22 C25 1.388(6) . ?
O22 C29 1.428(6) . ?
O31 C34 1.316(6) . ?
O32 C35 1.363(6) . ?
O32 C39 1.448(6) . ?
N11 N12 1.448(5) . ?
N11 C11 1.458(7) . ?
N12 C12 1.292(7) . ?
N21 C21 1.446(7) . ?
N21 N22 1.465(6) . ?
N22 C22 1.290(7) . ?
N31 C31 1.451(7) . ?
N31 N32 1.454(6) . ?
N32 C32 1.293(7) . ?
C12 C13 1.451(7) . ?
C13 C18 1.394(7) . ?
C13 C14 1.411(7) . ?
C14 C15 1.411(7) . ?
C15 C16 1.373(7) . ?
C16 C17 1.408(7) . ?
C17 C18 1.371(7) . ?
C22 C23 1.426(7) . ?
C23 C28 1.408(7) . ?
C23 C24 1.419(7) . ?
C24 C25 1.409(7) . ?
C25 C26 1.381(7) . ?
C26 C27 1.395(7) . ?
C27 C28 1.362(7) . ?
C32 C33 1.433(8) . ?
C33 C34 1.402(7) . ?
C33 C38 1.417(7) . ?
C34 C35 1.412(7) . ?
C35 C36 1.361(7) . ?
C36 C37 1.406(8) . ?
C37 C38 1.367(8) . ?
C1 Cl3 1.735(6) . ?
C1 Cl2 1.744(7) . ?
C1 Cl1 1.768(8) . ?
Cl4 O41 1.298(11) . ?
Cl4 O41 1.298(11) 2 ?
Cl4 O42' 1.372(16) 2 ?
Cl4 O42' 1.372(16) . ?
Cl4 O42 1.502(15) . ?
Cl4 O42 1.502(15) 2 ?
Cl4 O41' 1.525(17) . ?
Cl4 O41' 1.525(17) 2 ?
O50 O50' 1.500(13) . ?
O51 O51' 1.110(19) . ?
