#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214482
loop_
_publ_author_name
'Sui, Yan'
'Li, Xin-Fa'
'Huang, Gan-Sheng'
'Wang, Gui-Juan'
_publ_section_title
{\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratopraseodymium(III)nickel(II)
_journal_coeditor_code           AT2333
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2093
_journal_page_last               m2094
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni Pr (C20 H22 N2 O4) (N O3)3]'
_chemical_formula_moiety         'C20 H22 N5 Ni O13 Pr'
_chemical_formula_sum            'C20 H22 N5 Ni O13 Pr'
_chemical_formula_weight         740.05
_chemical_name_systematic
;
{6,6'-diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\
1\k^4^<i>O</i>^1^,<i>O</i>^1'^,<i>O</i>^6^,<i>O</i>^6'^:2\k^4^<i>O</i>^1^,\
<i>N</i>,<i>N</i>',<i>O</i>^1'^}trinitrato-1\k^6^<i>O</i>,<i>O</i>'-\
praseodymium(III)nickel(II))
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6317(7)
_cell_length_b                   13.8782(11)
_cell_length_c                   21.1267(16)
_cell_measurement_reflns_used    19198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.93
_cell_volume                     2530.8(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  'APEX2 and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19198
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.7184
_exptl_absorpt_correction_T_min  0.5856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.945
_refine_ls_abs_structure_details 'Flack (1983), 2527 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.029(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                4803
_reflns_number_total             6058
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    at2333.cif
_[local]_cod_data_source_block   I
_cod_error_flag                  retracted
_cod_error_source                original
_cod_error_description
;
    This file does not describe any real compound and was retracted by
    the authors. The previously deposited coordinates can be reviewed
    in older revisions of this file or in the COD database retracted/
    subdirectory, http://www.crystallography.net/retracted/.

    The precise reasons for the retraction and other circumstances are
    extensively discussed in the Acta Cryst. E editorial:

    William T. A. Harrison, Jim Simpson and Matthias Weil, Acta
    Cryst. E 66 (2010) e1--e2

    http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html
    http://journals.iucr.org/e/issues/2010/01/00/me0406/me0406.pdf
    doi:10.1107/S1600536809051757
    (http://dx.doi.org/10.1107/S1600536809051757)

    Saulius Gra\<zulis
    2010-03-20
;
_cod_database_code               2214482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O7 0.9049(4) 1.0768(3) 0.27827(16) 0.0824(12) Uani d . 1
O O10 1.2400(4) 1.0390(4) 0.0732(2) 0.0940(13) Uani d . 1
O O13 0.5733(5) 1.0011(3) -0.08811(14) 0.0778(9) Uani d . 1
O O1 0.5857(3) 0.87476(17) 0.13660(13) 0.0400(6) Uani d . 1
Pr Pr1 0.75873(2) 0.999679(15) 0.094894(9) 0.03254(6) Uani d . 1
Ni Ni1 0.43318(5) 0.94379(3) 0.18298(2) 0.03345(11) Uani d . 1
O O2 0.5375(3) 1.05625(18) 0.15415(12) 0.0370(6) Uani d . 1
C C16 0.4776(4) 1.1446(2) 0.15618(18) 0.0335(8) Uani d . 1
N N2 0.3003(4) 1.0132(3) 0.23914(15) 0.0413(8) Uani d . 1
C C2 0.7085(4) 0.7431(3) 0.08984(18) 0.0346(8) Uani d . 1
N N1 0.3205(4) 0.8321(2) 0.20893(16) 0.0386(8) Uani d . 1
O O3 0.8107(3) 0.81360(18) 0.06952(13) 0.0390(6) Uani d . 1
C C1 0.5858(5) 0.7798(3) 0.12641(19) 0.0350(9) Uani d . 1
C C15 0.5384(4) 1.2127(3) 0.11356(19) 0.0357(9) Uani d . 1
O O4 0.6541(3) 1.17618(17) 0.07522(13) 0.0379(6) Uani d . 1
C C10 0.2788(4) 1.1051(3) 0.23934(19) 0.0409(9) Uani d . 1
H H10 0.2096 1.1305 0.2687 0.049 Uiso calc R 1
C C11 0.3559(5) 1.1717(3) 0.1965(2) 0.0397(10) Uani d . 1
C C6 0.4755(5) 0.7163(3) 0.15066(19) 0.0385(9) Uani d . 1
C C8 0.1866(5) 0.8550(3) 0.2490(2) 0.0469(11) Uani d . 1
H H8A 0.1683 0.8033 0.2790 0.056 Uiso calc R 1
H H8B 0.0946 0.8629 0.2232 0.056 Uiso calc R 1
C C7 0.3494(5) 0.7458(3) 0.1916(2) 0.0418(10) Uani d . 1
H H7 0.2839 0.6978 0.2066 0.050 Uiso calc R 1
C C9 0.2229(5) 0.9480(3) 0.28394(19) 0.0455(9) Uani d . 1
H H9A 0.1281 0.9771 0.2995 0.055 Uiso calc R 1
H H9B 0.2900 0.9350 0.3198 0.055 Uiso calc R 1
O O11 0.7686(3) 1.0124(2) -0.02366(14) 0.0567(8) Uani d . 1
N N5 0.6275(4) 0.9943(3) -0.03484(17) 0.0509(8) Uani d . 1
O O6 0.8208(4) 0.9677(2) 0.21260(15) 0.0558(9) Uani d . 1
O O5 0.8644(3) 1.1119(2) 0.18023(16) 0.0535(7) Uani d . 1
O O8 1.0055(4) 1.0815(3) 0.04986(17) 0.0672(10) Uani d . 1
O O9 1.0438(3) 0.9620(2) 0.11169(16) 0.0580(8) Uani d . 1
O O12 0.5474(4) 0.9686(2) 0.01221(14) 0.0615(9) Uani d . 1
N N3 0.8635(4) 1.0513(3) 0.22533(19) 0.0508(9) Uani d . 1
N N4 1.1002(4) 1.0287(3) 0.07769(19) 0.0554(11) Uani d . 1
C C3 0.7179(5) 0.6468(3) 0.0751(2) 0.0452(10) Uani d . 1
H H3 0.7996 0.6234 0.0509 0.054 Uiso calc R 1
C C17 0.7260(5) 1.2411(3) 0.02947(19) 0.0445(10) Uani d . 1
H H17A 0.6465 1.2804 0.0099 0.053 Uiso calc R 1
H H17B 0.7751 1.2033 -0.0035 0.053 Uiso calc R 1
C C19 0.9471(5) 0.7816(3) 0.0349(2) 0.0462(10) Uani d . 1
H H19A 0.9904 0.8356 0.0117 0.055 Uiso calc R 1
H H19B 0.9170 0.7327 0.0045 0.055 Uiso calc R 1
C C4 0.6025(5) 0.5846(3) 0.0972(2) 0.0524(11) Uani d . 1
H H4 0.6063 0.5197 0.0865 0.063 Uiso calc R 1
C C5 0.4853(5) 0.6174(3) 0.1340(2) 0.0462(10) Uani d . 1
H H5 0.4103 0.5747 0.1485 0.055 Uiso calc R 1
C C20 1.0682(5) 0.7411(3) 0.0783(2) 0.0605(13) Uani d . 1
H H20A 1.0980 0.7892 0.1086 0.091 Uiso calc R 1
H H20B 1.1571 0.7220 0.0540 0.091 Uiso calc R 1
H H20C 1.0271 0.6860 0.1001 0.091 Uiso calc R 1
C C14 0.4812(5) 1.3050(3) 0.1115(2) 0.0434(10) Uani d . 1
H H14 0.5215 1.3495 0.0829 0.052 Uiso calc R 1
C C12 0.3023(5) 1.2675(3) 0.1951(2) 0.0494(12) Uani d . 1
H H12 0.2260 1.2872 0.2234 0.059 Uiso calc R 1
C C13 0.3612(5) 1.3314(3) 0.1529(2) 0.0521(12) Uani d . 1
H H13 0.3215 1.3937 0.1514 0.063 Uiso calc R 1
C C18 0.8450(5) 1.3056(3) 0.0597(2) 0.0584(13) Uani d . 1
H H18A 0.7959 1.3454 0.0910 0.088 Uiso calc R 1
H H18B 0.8914 1.3457 0.0279 0.088 Uiso calc R 1
H H18C 0.9235 1.2670 0.0794 0.088 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O7 0.090(3) 0.111(3) 0.0456(18) 0.047(2) -0.020(2) -0.024(2)
O10 0.0355(18) 0.136(4) 0.111(3) -0.019(2) 0.003(2) 0.005(3)
O13 0.107(3) 0.076(2) 0.0507(19) -0.006(2) -0.0241(19) 0.000(2)
O1 0.0453(16) 0.0226(13) 0.0522(17) -0.0030(11) 0.0151(14) 0.0004(12)
Pr1 0.03262(9) 0.02703(9) 0.03797(10) -0.00125(11) 0.00380(9) 0.00237(10)
Ni1 0.0331(2) 0.0257(2) 0.0415(2) -0.00120(19) 0.0100(2) 0.0037(2)
O2 0.0360(14) 0.0270(13) 0.0481(15) 0.0025(11) 0.0063(12) 0.0024(13)
C16 0.035(2) 0.0254(18) 0.040(2) -0.0005(14) -0.0053(17) 0.0018(16)
N2 0.0403(15) 0.047(2) 0.0362(17) -0.0028(15) 0.0060(13) 0.0048(16)
C2 0.039(2) 0.0304(19) 0.034(2) -0.0007(14) -0.0049(18) 0.0029(16)
N1 0.0376(18) 0.0369(19) 0.041(2) -0.0055(14) 0.0047(16) 0.0091(16)
O3 0.0381(14) 0.0321(15) 0.0470(17) 0.0025(11) 0.0101(13) -0.0006(12)
C1 0.039(2) 0.0278(19) 0.038(2) -0.0009(16) -0.0064(19) 0.0002(17)
C15 0.034(2) 0.032(2) 0.041(2) -0.0006(15) -0.0024(18) -0.0022(17)
O4 0.0446(15) 0.0262(14) 0.0430(16) -0.0018(11) 0.0062(13) 0.0079(12)
C10 0.039(2) 0.044(2) 0.040(2) 0.0068(18) 0.0054(18) 0.0026(18)
C11 0.038(2) 0.038(2) 0.044(3) 0.0036(16) 0.0011(19) 0.0022(19)
C6 0.046(2) 0.030(2) 0.040(2) -0.0042(16) -0.0066(19) 0.0039(18)
C8 0.038(2) 0.053(3) 0.049(3) -0.0039(18) 0.014(2) 0.012(2)
C7 0.040(2) 0.039(2) 0.046(3) -0.0090(17) 0.000(2) 0.013(2)
C9 0.043(2) 0.048(2) 0.046(2) -0.0003(19) 0.0116(19) 0.012(2)
O11 0.0582(19) 0.064(2) 0.0482(16) -0.0133(18) 0.0061(14) 0.0024(14)
N5 0.066(2) 0.0401(19) 0.046(2) 0.002(2) -0.0013(18) -0.009(2)
O6 0.062(2) 0.059(2) 0.0460(18) 0.0054(16) 0.0048(16) 0.0144(15)
O5 0.0565(18) 0.0494(17) 0.0546(19) 0.0014(14) -0.0069(17) -0.0058(17)
O8 0.0465(19) 0.081(3) 0.074(2) -0.0140(16) -0.0007(17) 0.031(2)
O9 0.0447(17) 0.0463(17) 0.083(2) 0.0006(14) 0.0058(17) 0.0058(16)
O12 0.0528(18) 0.080(3) 0.0517(18) -0.0097(16) 0.0012(16) -0.0041(16)
N3 0.041(2) 0.067(3) 0.045(2) 0.023(2) -0.0022(18) -0.006(2)
N4 0.041(2) 0.068(3) 0.057(2) -0.0100(18) 0.0071(19) -0.013(2)
C3 0.059(3) 0.032(2) 0.045(2) 0.0056(18) 0.000(2) -0.0027(17)
C17 0.057(3) 0.036(2) 0.041(2) -0.0040(18) 0.009(2) 0.0077(17)
C19 0.042(2) 0.043(2) 0.053(3) 0.0039(18) 0.007(2) -0.006(2)
C4 0.069(3) 0.027(2) 0.061(3) -0.0009(18) -0.007(3) 0.000(2)
C5 0.058(3) 0.026(2) 0.055(3) -0.0094(17) -0.001(2) 0.0054(19)
C20 0.049(3) 0.051(3) 0.081(4) 0.010(2) -0.004(3) -0.009(2)
C14 0.047(2) 0.033(2) 0.050(3) 0.0005(16) -0.005(2) 0.0065(19)
C12 0.051(3) 0.037(2) 0.060(3) 0.0114(18) 0.007(2) -0.007(2)
C13 0.061(3) 0.027(2) 0.068(3) 0.0093(19) 0.001(2) 0.002(2)
C18 0.059(3) 0.041(3) 0.075(3) -0.010(2) 0.021(3) -0.003(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
C1 O1 Ni1 125.5(2)
C1 O1 Pr1 129.8(2)
Ni1 O1 Pr1 104.52(10)
O2 Pr1 O1 64.02(8)
O2 Pr1 O11 121.39(9)
O1 Pr1 O11 115.38(10)
O2 Pr1 O9 139.51(9)
O1 Pr1 O9 113.22(10)
O11 Pr1 O9 96.94(10)
O2 Pr1 O5 73.61(9)
O1 Pr1 O5 113.30(9)
O11 Pr1 O5 130.50(10)
O9 Pr1 O5 71.38(10)
O2 Pr1 O12 81.09(10)
O1 Pr1 O12 72.09(10)
O11 Pr1 O12 49.93(9)
O9 Pr1 O12 138.61(10)
O5 Pr1 O12 147.03(10)
O2 Pr1 O6 73.78(9)
O1 Pr1 O6 70.04(10)
O11 Pr1 O6 164.82(10)
O9 Pr1 O6 68.24(10)
O5 Pr1 O6 49.49(10)
O12 Pr1 O6 140.83(10)
O2 Pr1 O8 134.21(11)
O1 Pr1 O8 160.24(10)
O11 Pr1 O8 64.90(10)
O9 Pr1 O8 49.15(10)
O5 Pr1 O8 72.45(11)
O12 Pr1 O8 114.09(10)
O6 Pr1 O8 104.95(11)
O2 Pr1 O4 60.66(8)
O1 Pr1 O4 120.23(8)
O11 Pr1 O4 77.87(9)
O9 Pr1 O4 122.93(9)
O5 Pr1 O4 70.57(9)
O12 Pr1 O4 78.77(10)
O6 Pr1 O4 112.44(9)
O8 Pr1 O4 79.49(10)
O2 Pr1 O3 123.39(8)
O1 Pr1 O3 59.45(8)
O11 Pr1 O3 82.09(9)
O9 Pr1 O3 70.55(9)
O5 Pr1 O3 132.15(9)
O12 Pr1 O3 79.66(10)
O6 Pr1 O3 89.55(10)
O8 Pr1 O3 102.19(10)
O4 Pr1 O3 156.95(10)
O1 Ni1 O2 85.44(11)
O1 Ni1 N1 95.25(13)
O2 Ni1 N1 177.17(13)
O1 Ni1 N2 171.95(13)
O2 Ni1 N2 93.96(12)
N1 Ni1 N2 85.74(15)
C16 O2 Ni1 124.2(2)
C16 O2 Pr1 128.6(2)
Ni1 O2 Pr1 105.88(11)
O2 C16 C11 123.8(3)
O2 C16 C15 116.9(3)
C11 C16 C15 119.2(3)
C10 N2 C9 122.8(3)
C10 N2 Ni1 126.0(3)
C9 N2 Ni1 111.2(3)
C3 C2 O3 125.4(4)
C3 C2 C1 121.4(4)
O3 C2 C1 113.2(3)
C7 N1 C8 121.5(4)
C7 N1 Ni1 125.4(3)
C8 N1 Ni1 113.0(3)
C2 O3 C19 117.1(3)
C2 O3 Pr1 120.8(2)
C19 O3 Pr1 122.1(2)
O1 C1 C6 124.3(4)
O1 C1 C2 116.5(3)
C6 C1 C2 119.1(3)
C14 C15 O4 125.7(4)
C14 C15 C16 120.9(4)
O4 C15 C16 113.5(3)
C15 O4 C17 118.0(3)
C15 O4 Pr1 119.6(2)
C17 O4 Pr1 122.0(2)
N2 C10 C11 124.1(4)
N2 C10 H10 118.0
C11 C10 H10 118.0
C16 C11 C12 119.0(4)
C16 C11 C10 123.4(3)
C12 C11 C10 117.6(4)
C1 C6 C5 118.6(4)
C1 C6 C7 123.5(3)
C5 C6 C7 117.8(4)
N1 C8 C9 107.6(3)
N1 C8 H8A 110.2
C9 C8 H8A 110.2
N1 C8 H8B 110.2
C9 C8 H8B 110.2
H8A C8 H8B 108.5
N1 C7 C6 125.6(4)
N1 C7 H7 117.2
C6 C7 H7 117.2
N2 C9 C8 107.7(3)
N2 C9 H9A 110.2
C8 C9 H9A 110.2
N2 C9 H9B 110.2
C8 C9 H9B 110.2
H9A C9 H9B 108.5
N5 O11 Pr1 98.0(2)
O13 N5 O12 122.5(4)
O13 N5 O11 121.6(4)
O12 N5 O11 115.8(3)
N3 O6 Pr1 96.2(3)
N3 O5 Pr1 97.1(3)
N4 O8 Pr1 96.2(2)
N4 O9 Pr1 98.2(2)
N5 O12 Pr1 95.7(2)
O7 N3 O6 123.4(5)
O7 N3 O5 119.4(5)
O6 N3 O5 117.1(4)
O10 N4 O8 123.0(4)
O10 N4 O9 120.6(5)
O8 N4 O9 116.4(3)
C2 C3 C4 118.9(4)
C2 C3 H3 120.6
C4 C3 H3 120.6
O4 C17 C18 112.1(3)
O4 C17 H17A 109.2
C18 C17 H17A 109.2
O4 C17 H17B 109.2
C18 C17 H17B 109.2
H17A C17 H17B 107.9
O3 C19 C20 111.8(4)
O3 C19 H19A 109.3
C20 C19 H19A 109.3
O3 C19 H19B 109.3
C20 C19 H19B 109.3
H19A C19 H19B 107.9
C5 C4 C3 121.1(4)
C5 C4 H4 119.5
C3 C4 H4 119.5
C4 C5 C6 120.8(4)
C4 C5 H5 119.6
C6 C5 H5 119.6
C19 C20 H20A 109.5
C19 C20 H20B 109.5
H20A C20 H20B 109.5
C19 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
C15 C14 C13 119.2(4)
C15 C14 H14 120.4
C13 C14 H14 120.4
C13 C12 C11 120.5(4)
C13 C12 H12 119.7
C11 C12 H12 119.7
C12 C13 C14 121.0(4)
C12 C13 H13 119.5
C14 C13 H13 119.5
C17 C18 H18A 109.5
C17 C18 H18B 109.5
H18A C18 H18B 109.5
C17 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O7 N3 1.226(5) ?
O10 N4 1.218(4) ?
O13 N5 1.222(4) ?
O1 C1 1.335(4) ?
O1 Ni1 1.900(3) y
O1 Pr1 2.452(2) y
Pr1 O2 2.415(2) y
Pr1 O3 2.675(3) y
Pr1 O4 2.644(2) y
Pr1 O5 2.551(3) y
Pr1 O6 2.582(3) y
Pr1 O8 2.595(3) y
Pr1 O9 2.541(3) y
Pr1 O11 2.512(3) y
Pr1 O12 2.562(3) y
Ni1 O2 1.902(3) y
Ni1 N1 1.910(3) y
Ni1 N2 1.911(3) y
O2 C16 1.332(4) ?
C16 C11 1.404(5) ?
C16 C15 1.407(5) ?
N2 C10 1.289(5) ?
N2 C9 1.471(5) ?
C2 C3 1.374(5) ?
C2 O3 1.386(4) ?
C2 C1 1.406(5) ?
N1 C7 1.276(5) ?
N1 C8 1.468(5) ?
O3 C19 1.456(5) ?
C1 C6 1.396(5) ?
C15 C14 1.374(5) ?
C15 O4 1.382(4) ?
O4 C17 1.460(4) ?
C10 C11 1.454(5) ?
C10 H10 0.9300 ?
C11 C12 1.409(6) ?
C6 C5 1.419(5) ?
C6 C7 1.450(6) ?
C8 C9 1.519(6) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C7 H7 0.9300 ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
O11 N5 1.266(4) ?
N5 O12 1.262(4) ?
O6 N3 1.248(5) ?
O5 N3 1.271(5) ?
O8 N4 1.245(5) ?
O9 N4 1.268(5) ?
C3 C4 1.398(6) ?
C3 H3 0.9300 ?
C17 C18 1.505(6) ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C19 C20 1.500(6) ?
C19 H19A 0.9700 ?
C19 H19B 0.9700 ?
C4 C5 1.354(6) ?
C4 H4 0.9300 ?
C5 H5 0.9300 ?
C20 H20A 0.9600 ?
C20 H20B 0.9600 ?
C20 H20C 0.9600 ?
C14 C13 1.405(6) ?
C14 H14 0.9300 ?
C12 C13 1.357(6) ?
C12 H12 0.9300 ?
C13 H13 0.9300 ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C20 H20A O9 . 0.96 2.44 3.154(5) 130.5
C17 H17A O8 4_475 0.97 2.60 3.535(5) 162.6
C9 H9A O7 1_455 0.97 2.41 3.278(5) 148.1
C7 H7 O7 3_645 0.93 2.36 3.275(5) 167.3