#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:12:10 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177851 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038017.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_7038017
loop_
_publ_author_name
'Upadhyay, Apoorva'
'Das, Chinmoy'
'Langley, Stuart K.'
'Murray, Keith S.'
'Srivastava, Anant K.'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Heteronuclear Ni(ii)-Ln(iii) (Ln = La, Pr, Tb, Dy) complexes: synthesis
 and single-molecule magnet behaviour.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3616
_journal_page_last               3626
_journal_paper_doi               10.1039/c5dt04102c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C84 H72 N6.48 Ni2 O13.95 Pr'
_chemical_formula_weight         1653.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-02 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.310(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.935(5)
_cell_length_b                   23.393(5)
_cell_length_c                   18.574(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.16
_cell_volume                     8603(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66136
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.741
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.9204
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.919
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         10632
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1103P)²+71.2293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7438
_reflns_number_total             10632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04102c2.cif
_cod_data_source_block           Ni2Prl_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038016--7038019.cif.
;
_cod_database_code               7038017
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.5000 0.09508(2) 0.2500 0.01440(12) Uani 1 2 d S T P . .
Ni1 Ni 0.34563(3) 0.09492(2) 0.23397(3) 0.01358(15) Uani 1 1 d . . . . .
C11 C 0.4155(3) 0.1826(2) 0.4055(3) 0.0257(11) Uani 1 1 d . . . . .
N11 N 0.3354(2) 0.10284(18) 0.3405(3) 0.0207(9) Uani 1 1 d . . . . .
O11 O 0.42854(18) 0.14658(13) 0.2935(2) 0.0169(7) Uani 1 1 d . . . . .
C12 C 0.4378(3) 0.2236(3) 0.4710(4) 0.0359(14) Uani 1 1 d . . . . .
H12A H 0.4167 0.2251 0.5038 0.043 Uiso 1 1 calc R U . . .
O12 O 0.53511(19) 0.20596(14) 0.3362(2) 0.0211(7) Uani 1 1 d . . . . .
C13 C 0.4888(4) 0.2606(3) 0.4874(4) 0.0421(17) Uani 1 1 d . . . . .
H13A H 0.5008 0.2894 0.5286 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5236(3) 0.2565(2) 0.4439(4) 0.0333(13) Uani 1 1 d . . . . .
H14A H 0.5609 0.2809 0.4576 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5034(3) 0.2167(2) 0.3809(3) 0.0229(11) Uani 1 1 d . . . . .
C16 C 0.4470(3) 0.18072(19) 0.3577(3) 0.0182(10) Uani 1 1 d . . . . .
C17 C 0.3637(3) 0.1432(2) 0.3953(3) 0.0259(11) Uani 1 1 d . . . . .
H17A H 0.3483 0.1472 0.4338 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2863(3) 0.0711(2) 0.3512(3) 0.0244(11) Uani 1 1 d . . . . .
C19 C 0.2943(3) 0.0129(2) 0.3670(3) 0.0258(11) Uani 1 1 d . . . . .
H19A H 0.3326 -0.0064 0.3720 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2456(3) -0.0169(3) 0.3755(4) 0.0324(13) Uani 1 1 d . . . . .
H20A H 0.2511 -0.0568 0.3868 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1887(3) 0.0112(3) 0.3675(4) 0.0362(14) Uani 1 1 d . . . . .
H21A H 0.1556 -0.0097 0.3730 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1808(3) 0.0690(3) 0.3517(4) 0.0369(14) Uani 1 1 d . . . . .
H22A H 0.1421 0.0884 0.3455 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2315(4) 0.0991(3) 0.3448(4) 0.0338(14) Uani 1 1 d . . . . .
H23A H 0.2274 0.1392 0.3357 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5839(3) 0.2471(2) 0.3422(4) 0.0300(12) Uani 1 1 d . . . . .
H24A H 0.6028 0.2347 0.3078 0.045 Uiso 1 1 calc R U . . .
H24B H 0.5619 0.2844 0.3224 0.045 Uiso 1 1 calc R U . . .
H24C H 0.6202 0.2504 0.4004 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3625(3) -0.0506(2) 0.2563(3) 0.0190(10) Uani 1 1 d . . . . .
O31 O 0.42349(18) 0.03762(13) 0.2798(2) 0.0161(7) Uani 1 1 d . . . . .
N31 N 0.2789(2) 0.02512(17) 0.1814(3) 0.0189(8) Uani 1 1 d . . . . .
C32 C 0.3682(3) -0.1106(2) 0.2703(3) 0.0244(11) Uani 1 1 d . . . . .
H32A H 0.3283 -0.1328 0.2504 0.029 Uiso 1 1 calc R U . . .
O32 O 0.53872(18) -0.01142(14) 0.3457(2) 0.0179(7) Uani 1 1 d . . . . .
C33 C 0.4294(3) -0.1372(2) 0.3115(3) 0.0267(12) Uani 1 1 d . . . . .
H33A H 0.4316 -0.1772 0.3210 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4900(3) -0.1053(2) 0.3402(3) 0.0220(10) Uani 1 1 d . . . . .
H34A H 0.5328 -0.1236 0.3683 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4851(3) -0.04714(19) 0.3262(3) 0.0168(9) Uani 1 1 d . . . . .
C36 C 0.4224(3) -0.01808(19) 0.2870(3) 0.0159(9) Uani 1 1 d . . . . .
C37 C 0.2960(3) -0.0271(2) 0.2046(3) 0.0208(10) Uani 1 1 d . . . . .
H37A H 0.2598 -0.0537 0.1849 0.025 Uiso 1 1 calc R U . . .
C38 C 0.2074(3) 0.0342(2) 0.1257(3) 0.0237(11) Uani 1 1 d . . . . .
C39 C 0.1851(3) 0.0515(2) 0.0440(3) 0.0278(12) Uani 1 1 d . . . . .
H39A H 0.2165 0.0564 0.0254 0.033 Uiso 1 1 calc R U . . .
C40 C 0.1170(3) 0.0616(3) -0.0101(4) 0.0330(13) Uani 1 1 d . . . . .
H40A H 0.1020 0.0742 -0.0654 0.040 Uiso 1 1 calc R U . . .
C41 C 0.0705(3) 0.0535(3) 0.0159(4) 0.0401(15) Uani 1 1 d . . . . .
H41A H 0.0238 0.0600 -0.0215 0.048 Uiso 1 1 calc R U . . .
C42 C 0.0929(3) 0.0356(3) 0.0973(4) 0.0405(15) Uani 1 1 d . . . . .
H42A H 0.0614 0.0305 0.1157 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1612(3) 0.0251(3) 0.1516(4) 0.0297(12) Uani 1 1 d . . . . .
H43A H 0.1761 0.0117 0.2065 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6050(3) -0.0326(2) 0.4032(3) 0.0247(11) Uani 1 1 d . . . . .
H44A H 0.6386 -0.0034 0.4120 0.037 Uiso 1 1 calc R U . . .
H44B H 0.6079 -0.0415 0.4565 0.037 Uiso 1 1 calc R U . . .
H44C H 0.6137 -0.0672 0.3805 0.037 Uiso 1 1 calc R U . . .
C51 C 0.2864(3) 0.1542(2) 0.0391(3) 0.0206(10) Uani 1 1 d . . . . .
N51 N 0.2738(2) 0.15843(17) 0.1630(3) 0.0194(8) Uani 1 1 d . . . . .
O51 O 0.37667(17) 0.10002(13) 0.1484(2) 0.0150(6) Uani 1 1 d . . . . .
C52 C 0.2581(3) 0.1766(2) -0.0425(3) 0.0287(12) Uani 1 1 d . . . . .
H52A H 0.2160 0.1961 -0.0670 0.034 Uiso 1 1 calc R U . . .
O52 O 0.44305(19) 0.09379(14) 0.0712(2) 0.0194(7) Uani 1 1 d . . . . .
C53 C 0.2912(3) 0.1705(2) -0.0870(3) 0.0283(12) Uani 1 1 d . . . . .
H53A H 0.2715 0.1853 -0.1420 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3535(3) 0.1427(2) -0.0513(3) 0.0234(11) Uani 1 1 d . . . . .
H54A H 0.3768 0.1396 -0.0814 0.028 Uiso 1 1 calc R U . . .
C55 C 0.3812(3) 0.1198(2) 0.0276(3) 0.0180(9) Uani 1 1 d . . . . .
C56 C 0.3475(3) 0.12356(19) 0.0737(3) 0.0173(9) Uani 1 1 d . . . . .
C57 C 0.2547(3) 0.1705(2) 0.0866(3) 0.0238(11) Uani 1 1 d . . . . .
H57A H 0.2148 0.1929 0.0578 0.029 Uiso 1 1 calc R U . . .
C58 C 0.2354(2) 0.18717(16) 0.1937(2) 0.0296(12) Uani 1 1 d G . . . .
C59 C 0.1676(2) 0.17483(17) 0.1633(2) 0.0386(15) Uani 1 1 d G . . . .
H59A H 0.1449 0.1483 0.1190 0.046 Uiso 1 1 calc R U . . .
C60 C 0.13310(17) 0.2013(2) 0.1978(3) 0.0498(19) Uani 1 1 d G . . . .
H60A H 0.0868 0.1929 0.1770 0.060 Uiso 1 1 calc R U . . .
C61 C 0.1664(2) 0.2402(2) 0.2626(3) 0.049(2) Uani 1 1 d G . . . .
H61A H 0.1428 0.2583 0.2862 0.059 Uiso 1 1 calc R U . . .
C62 C 0.2341(2) 0.25253(16) 0.2931(2) 0.050(2) Uani 1 1 d G . . . .
H62A H 0.2569 0.2791 0.3374 0.060 Uiso 1 1 calc R U . . .
C63 C 0.26865(17) 0.22602(16) 0.2586(2) 0.0356(14) Uani 1 1 d G . . . .
H63A H 0.3150 0.2345 0.2794 0.043 Uiso 1 1 calc R U . . .
C64 C 0.4729(3) 0.0738(2) 0.0244(3) 0.0257(11) Uani 1 1 d . . . . .
H64A H 0.5167 0.0561 0.0622 0.039 Uiso 1 1 calc R U . . .
H64B H 0.4431 0.0454 -0.0166 0.039 Uiso 1 1 calc R U . . .
H64C H 0.4794 0.1060 -0.0046 0.039 Uiso 1 1 calc R U . . .
N71 N 0.0000 0.0287(4) 0.2500 0.052(4) Uiso 0.4822 2 d DS U P A 1
O71 O 0.0000 0.0864(4) 0.2500 0.067(5) Uiso 0.4822 2 d DS U P A 1
O72 O -0.0198(8) 0.0140(4) 0.1707(2) 0.077(4) Uiso 0.4822 1 d D U P A 1
O1 O 0.4538(7) 0.2529(6) 0.6658(8) 0.022(3) Uiso 0.2589 1 d . . P B 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'
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
O11 Pr1 O11 121.74(15) 2_655 .
O11 Pr1 O31 173.99(11) 2_655 .
O11 Pr1 O31 62.11(11) . .
O11 Pr1 O31 62.11(11) 2_655 2_655
O11 Pr1 O31 173.99(11) . 2_655
O31 Pr1 O31 114.50(15) . 2_655
O11 Pr1 O51 114.63(11) 2_655 .
O11 Pr1 O51 62.48(11) . .
O31 Pr1 O51 62.19(11) . .
O31 Pr1 O51 121.12(11) 2_655 .
O11 Pr1 O51 62.48(11) 2_655 2_655
O11 Pr1 O51 114.63(11) . 2_655
O31 Pr1 O51 121.12(11) . 2_655
O31 Pr1 O51 62.19(11) 2_655 2_655
O51 Pr1 O51 174.67(14) . 2_655
O11 Pr1 O52 112.97(11) 2_655 2_655
O11 Pr1 O52 67.66(11) . 2_655
O31 Pr1 O52 72.47(10) . 2_655
O31 Pr1 O52 106.86(11) 2_655 2_655
O51 Pr1 O52 123.58(11) . 2_655
O51 Pr1 O52 56.48(11) 2_655 2_655
O11 Pr1 O52 67.66(11) 2_655 .
O11 Pr1 O52 112.97(11) . .
O31 Pr1 O52 106.86(11) . .
O31 Pr1 O52 72.46(10) 2_655 .
O51 Pr1 O52 56.48(11) . .
O51 Pr1 O52 123.58(11) 2_655 .
O52 Pr1 O52 178.81(13) 2_655 .
O11 Pr1 O32 105.32(10) 2_655 2_655
O11 Pr1 O32 124.38(10) . 2_655
O31 Pr1 O32 69.07(10) . 2_655
O31 Pr1 O32 55.66(10) 2_655 2_655
O51 Pr1 O32 72.45(10) . 2_655
O51 Pr1 O32 112.38(10) 2_655 2_655
O52 Pr1 O32 120.78(9) 2_655 2_655
O52 Pr1 O32 58.03(9) . 2_655
O11 Pr1 O32 124.39(10) 2_655 .
O11 Pr1 O32 105.31(10) . .
O31 Pr1 O32 55.66(10) . .
O31 Pr1 O32 69.08(10) 2_655 .
O51 Pr1 O32 112.37(10) . .
O51 Pr1 O32 72.45(10) 2_655 .
O52 Pr1 O32 58.03(9) 2_655 .
O52 Pr1 O32 120.78(9) . .
O32 Pr1 O32 63.28(13) 2_655 .
O11 Pr1 O12 55.74(11) 2_655 2_655
O11 Pr1 O12 72.77(11) . 2_655
O31 Pr1 O12 124.67(11) . 2_655
O31 Pr1 O12 112.71(10) 2_655 2_655
O51 Pr1 O12 69.62(10) . 2_655
O51 Pr1 O12 105.44(10) 2_655 2_655
O52 Pr1 O12 118.42(10) 2_655 2_655
O52 Pr1 O12 62.77(10) . 2_655
O32 Pr1 O12 120.30(10) 2_655 2_655
O32 Pr1 O12 176.42(9) . 2_655
O11 Pr1 O12 72.77(11) 2_655 .
O11 Pr1 O12 55.74(11) . .
O31 Pr1 O12 112.70(10) . .
O31 Pr1 O12 124.67(11) 2_655 .
O51 Pr1 O12 105.44(10) . .
O51 Pr1 O12 69.62(10) 2_655 .
O52 Pr1 O12 62.77(10) 2_655 .
O52 Pr1 O12 118.42(10) . .
O32 Pr1 O12 176.43(9) 2_655 .
O32 Pr1 O12 120.30(10) . .
O12 Pr1 O12 56.13(14) 2_655 .
O31 Ni1 O11 77.51(14) . .
O31 Ni1 O51 77.79(13) . .
O11 Ni1 O51 78.00(13) . .
O31 Ni1 N31 87.83(15) . .
O11 Ni1 N31 165.31(15) . .
O51 Ni1 N31 98.11(15) . .
O31 Ni1 N51 164.43(16) . .
O11 Ni1 N51 98.13(15) . .
O51 Ni1 N51 86.69(15) . .
N31 Ni1 N51 95.76(17) . .
O31 Ni1 N11 98.87(15) . .
O11 Ni1 N11 87.41(16) . .
O51 Ni1 N11 165.41(16) . .
N31 Ni1 N11 95.93(17) . .
N51 Ni1 N11 95.83(17) . .
O31 Ni1 Pr1 46.52(10) . .
O11 Ni1 Pr1 46.25(10) . .
O51 Ni1 Pr1 46.60(9) . .
N31 Ni1 Pr1 121.42(12) . .
N51 Ni1 Pr1 120.24(13) . .
N11 Ni1 Pr1 121.37(13) . .
C16 C11 C12 119.0(5) . .
C16 C11 C17 123.4(5) . .
C12 C11 C17 117.4(5) . .
C17 N11 C18 112.6(5) . .
C17 N11 Ni1 123.3(4) . .
C18 N11 Ni1 123.1(3) . .
C16 O11 Ni1 129.4(3) . .
C16 O11 Pr1 129.0(3) . .
Ni1 O11 Pr1 97.14(12) . .
C13 C12 C11 121.1(6) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C15 O12 C24 117.3(4) . .
C15 O12 Pr1 114.1(3) . .
C24 O12 Pr1 128.4(3) . .
C12 C13 C14 120.3(5) . .
C12 C13 H13A 119.9 . .
C14 C13 H13A 119.9 . .
C15 C14 C13 119.6(6) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
O12 C15 C14 125.7(5) . .
O12 C15 C16 112.9(4) . .
C14 C15 C16 121.4(5) . .
O11 C16 C11 124.2(5) . .
O11 C16 C15 117.5(5) . .
C11 C16 C15 118.3(4) . .
N11 C17 C11 128.6(5) . .
N11 C17 H17A 115.7 . .
C11 C17 H17A 115.7 . .
C23 C18 C19 120.4(5) . .
C23 C18 N11 119.2(5) . .
C19 C18 N11 120.4(5) . .
C18 C19 C20 119.4(6) . .
C18 C19 H19A 120.3 . .
C20 C19 H19A 120.3 . .
C19 C20 C21 120.7(6) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C22 C21 C20 119.9(6) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 118.7(6) . .
C21 C22 H22A 120.6 . .
C23 C22 H22A 120.6 . .
C18 C23 C22 120.9(6) . .
C18 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
O12 C24 H24A 109.5 . .
O12 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O12 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C36 C31 C32 118.4(5) . .
C36 C31 C37 123.4(4) . .
C32 C31 C37 117.9(5) . .
C36 O31 Ni1 129.5(3) . .
C36 O31 Pr1 127.7(3) . .
Ni1 O31 Pr1 96.84(12) . .
C37 N31 C38 115.0(4) . .
C37 N31 Ni1 123.5(4) . .
C38 N31 Ni1 120.8(3) . .
C33 C32 C31 121.8(5) . .
C33 C32 H32A 119.1 . .
C31 C32 H32A 119.1 . .
C35 O32 C44 117.2(4) . .
C35 O32 Pr1 113.6(3) . .
C44 O32 Pr1 129.0(3) . .
C32 C33 C34 120.4(5) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.8 . .
C35 C34 C33 118.3(5) . .
C35 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
O32 C35 C34 124.9(5) . .
O32 C35 C36 112.6(4) . .
C34 C35 C36 122.4(5) . .
O31 C36 C31 123.9(4) . .
O31 C36 C35 117.6(4) . .
C31 C36 C35 118.5(4) . .
N31 C37 C31 128.7(5) . .
N31 C37 H37A 115.6 . .
C31 C37 H37A 115.6 . .
C43 C38 C39 119.9(5) . .
C43 C38 N31 121.2(5) . .
C39 C38 N31 118.8(5) . .
C40 C39 C38 119.9(6) . .
C40 C39 H39A 120.1 . .
C38 C39 H39A 120.1 . .
C39 C40 C41 120.5(6) . .
C39 C40 H40A 119.8 . .
C41 C40 H40A 119.8 . .
C40 C41 C42 119.4(6) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
C43 C42 C41 120.3(6) . .
C43 C42 H42A 119.9 . .
C41 C42 H42A 119.9 . .
C38 C43 C42 119.9(6) . .
C38 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
O32 C44 H44A 109.5 . .
O32 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O32 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C56 C51 C52 119.4(5) . .
C56 C51 C57 123.0(5) . .
C52 C51 C57 117.1(5) . .
C57 N51 C58 113.6(4) . .
C57 N51 Ni1 124.4(4) . .
C58 N51 Ni1 121.6(3) . .
C56 O51 Ni1 130.6(3) . .
C56 O51 Pr1 126.6(3) . .
Ni1 O51 Pr1 96.69(12) . .
C53 C52 C51 120.6(5) . .
C53 C52 H52A 119.7 . .
C51 C52 H52A 119.7 . .
C55 O52 C64 117.2(4) . .
C55 O52 Pr1 114.0(3) . .
C64 O52 Pr1 128.7(3) . .
C52 C53 C54 120.3(5) . .
C52 C53 H53A 119.9 . .
C54 C53 H53A 119.9 . .
C55 C54 C53 119.8(5) . .
C55 C54 H54A 120.1 . .
C53 C54 H54A 120.1 . .
O52 C55 C54 125.8(5) . .
O52 C55 C56 112.8(4) . .
C54 C55 C56 121.4(5) . .
O51 C56 C51 123.6(5) . .
O51 C56 C55 118.0(4) . .
C51 C56 C55 118.4(4) . .
N51 C57 C51 128.1(5) . .
N51 C57 H57A 115.9 . .
C51 C57 H57A 115.9 . .
C59 C58 C63 120.0 . .
C59 C58 N51 121.7(3) . .
C63 C58 N51 118.2(3) . .
C60 C59 C58 120.0 . .
C60 C59 H59A 120.0 . .
C58 C59 H59A 120.0 . .
C59 C60 C61 120.0 . .
C59 C60 H60A 120.0 . .
C61 C60 H60A 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62A 120.0 . .
C63 C62 H62A 120.0 . .
C62 C63 C58 120.0 . .
C62 C63 H63A 120.0 . .
C58 C63 H63A 120.0 . .
O52 C64 H64A 109.5 . .
O52 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O52 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O72 N71 O72 150.5(2) . 2
O72 N71 O71 104.76(11) . .
O72 N71 O71 104.76(11) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O11 2.475(3) 2_655
Pr1 O11 2.475(3) .
Pr1 O31 2.485(3) .
Pr1 O31 2.485(3) 2_655
Pr1 O51 2.487(3) .
Pr1 O51 2.487(3) 2_655
Pr1 O52 2.891(3) 2_655
Pr1 O52 2.891(3) .
Pr1 O32 2.926(3) 2_655
Pr1 O32 2.926(3) .
Pr1 O12 2.940(3) 2_655
Pr1 O12 2.940(3) .
Ni1 O31 2.043(3) .
Ni1 O11 2.044(3) .
Ni1 O51 2.046(3) .
Ni1 N31 2.110(4) .
Ni1 N51 2.114(4) .
Ni1 N11 2.115(4) .
C11 C16 1.398(8) .
C11 C12 1.426(7) .
C11 C17 1.439(8) .
N11 C17 1.297(7) .
N11 C18 1.443(7) .
O11 C16 1.316(5) .
C12 C13 1.360(10) .
C12 H12A 0.9500 .
O12 C15 1.373(7) .
O12 C24 1.438(6) .
C13 C14 1.396(9) .
C13 H13A 0.9500 .
C14 C15 1.379(7) .
C14 H14A 0.9500 .
C15 C16 1.418(7) .
C17 H17A 0.9500 .
C18 C23 1.369(9) .
C18 C19 1.384(8) .
C19 C20 1.391(8) .
C19 H19A 0.9500 .
C20 C21 1.402(9) .
C20 H20A 0.9500 .
C21 C22 1.378(9) .
C21 H21A 0.9500 .
C22 C23 1.419(9) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 C36 1.414(7) .
C31 C32 1.422(7) .
C31 C37 1.439(7) .
O31 C36 1.311(5) .
N31 C37 1.288(6) .
N31 C38 1.447(7) .
C32 C33 1.363(8) .
C32 H32A 0.9500 .
O32 C35 1.376(6) .
O32 C44 1.434(6) .
C33 C34 1.422(8) .
C33 H33A 0.9500 .
C34 C35 1.379(6) .
C34 H34A 0.9500 .
C35 C36 1.415(7) .
C37 H37A 0.9500 .
C38 C43 1.384(8) .
C38 C39 1.395(8) .
C39 C40 1.386(8) .
C39 H39A 0.9500 .
C40 C41 1.387(10) .
C40 H40A 0.9500 .
C41 C42 1.393(9) .
C41 H41A 0.9500 .
C42 C43 1.392(9) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C51 C56 1.407(7) .
C51 C52 1.414(7) .
C51 C57 1.451(8) .
N51 C57 1.288(7) .
N51 C58 1.435(5) .
O51 C56 1.319(6) .
C52 C53 1.382(9) .
C52 H52A 0.9500 .
O52 C55 1.371(6) .
O52 C64 1.430(6) .
C53 C54 1.395(8) .
C53 H53A 0.9500 .
C54 C55 1.378(7) .
C54 H54A 0.9500 .
C55 C56 1.417(7) .
C57 H57A 0.9500 .
C58 C59 1.3900 .
C58 C63 1.3900 .
C59 C60 1.3900 .
C59 H59A 0.9500 .
C60 C61 1.3900 .
C60 H60A 0.9500 .
C61 C62 1.3900 .
C61 H61A 0.9500 .
C62 C63 1.3900 .
C62 H62A 0.9500 .
C63 H63A 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
N71 O72 1.3478(11) .
N71 O72 1.3478(11) 2
N71 O71 1.3490(11) .
