#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/87/2228703.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_2228703
loop_
_publ_author_name
'Wang, Chiya'
'Gu, Xiaojin'
'Wang, Xinqing'
'Jin, Hongxiao'
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')praseodymium(III)
;
_journal_coeditor_code           FJ2366
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m5
_journal_paper_doi               10.1107/S1600536810049767
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pr (C7 H5 O3)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 N5 O11 Pr'
_chemical_formula_sum            'C38 H26 N5 O11 Pr'
_chemical_formula_weight         869.55
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-
κ²O,O')bis(1,10-phenanthroline-
κ²N,N')praseodymium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 127.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2738(2)
_cell_length_b                   26.8015(5)
_cell_length_c                   14.3886(4)
_cell_measurement_reflns_used    18285
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3149
_cell_measurement_theta_min      2.9278
_cell_volume                     3429.02(14)
_computing_cell_refinement
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlisPro RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Berndt, 1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28864
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.5221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK in CrysAlis PRO RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+4.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                6611
_reflns_number_total             6985
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2366.cif
_cod_data_source_block           I
_cod_original_cell_volume        3429.02(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228703
_cod_database_fobs_code          2228703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr1 0.431931(19) 0.861161(6) 0.219170(15) 0.02837(6) Uani d . 1 . .
O O1 0.3448(3) 0.83800(9) 0.0146(2) 0.0418(6) Uani d . 1 . .
O O2 0.3881(3) 0.91821(9) 0.0538(2) 0.0412(6) Uani d . 1 . .
O O3 0.2586(4) 0.80310(10) -0.1851(2) 0.0563(7) Uani d . 1 . .
H H27 0.2842 0.8022 -0.1180 0.084 Uiso calc R 1 . .
O O4 0.3341(5) 0.97961(11) -0.1068(3) 0.0805(11) Uani d . 1 . .
H H31 0.3535 0.9709 -0.0441 0.121 Uiso calc R 1 . .
O O5 0.1925(3) 0.81083(9) 0.1310(2) 0.0408(6) Uani d . 1 . .
O O6 0.1610(3) 0.89160(10) 0.0956(3) 0.0499(7) Uani d . 1 . .
O O7 -0.0202(3) 0.75706(10) 0.1003(3) 0.0491(6) Uani d . 1 . .
H H33 0.0631 0.7630 0.1187 0.074 Uiso calc R 1 . .
O O8 -0.0826(4) 0.93463(11) 0.0293(3) 0.0704(9) Uani d . 1 . .
H H38 0.0025 0.9320 0.0489 0.106 Uiso calc R 1 . .
O O9 0.3498(3) 0.86921(10) 0.3507(3) 0.0495(7) Uani d . 1 . .
O O10 0.4607(3) 0.79976(9) 0.3731(2) 0.0432(6) Uani d . 1 . .
O O11 0.3690(4) 0.81302(16) 0.4668(3) 0.0820(11) Uani d . 1 . .
N N1 0.4773(3) 0.95579(10) 0.2922(2) 0.0336(6) Uani d . 1 . .
N N2 0.6704(3) 0.88251(10) 0.4412(2) 0.0321(6) Uani d . 1 . .
N N3 0.6879(3) 0.86563(10) 0.2479(2) 0.0350(6) Uani d . 1 . .
N N4 0.5639(3) 0.77687(10) 0.2377(2) 0.0326(6) Uani d . 1 . .
N N5 0.3932(3) 0.82624(13) 0.3990(3) 0.0438(7) Uani d . 1 . .
C C1 0.3829(4) 0.99163(13) 0.2206(3) 0.0431(8) Uani d . 1 . .
H H1 0.3078 0.9838 0.1419 0.052 Uiso calc R 1 . .
C C2 0.3913(5) 1.04074(14) 0.2584(4) 0.0523(10) Uani d . 1 . .
H H2 0.3233 1.0648 0.2054 0.063 Uiso calc R 1 . .
C C3 0.4994(5) 1.05269(13) 0.3727(4) 0.0481(10) Uani d . 1 . .
H H3 0.5056 1.0850 0.3989 0.058 Uiso calc R 1 . .
C C4 0.6020(4) 1.01638(12) 0.4516(3) 0.0381(8) Uani d . 1 . .
C C5 0.5852(4) 0.96780(11) 0.4067(3) 0.0312(7) Uani d . 1 . .
C C6 0.7189(5) 1.02637(14) 0.5732(4) 0.0480(10) Uani d . 1 . .
H H6 0.7291 1.0584 0.6023 0.058 Uiso calc R 1 . .
C C7 0.8144(5) 0.99044(15) 0.6463(4) 0.0481(9) Uani d . 1 . .
H H7 0.8895 0.9980 0.7252 0.058 Uiso calc R 1 . .
C C8 0.8032(4) 0.94058(14) 0.6054(3) 0.0383(8) Uani d . 1 . .
C C9 0.6881(4) 0.92924(12) 0.4856(3) 0.0308(7) Uani d . 1 . .
C C10 0.9003(4) 0.90184(16) 0.6780(3) 0.0460(9) Uani d . 1 . .
H H10 0.9763 0.9078 0.7576 0.055 Uiso calc R 1 . .
C C11 0.8840(4) 0.85562(15) 0.6324(3) 0.0439(9) Uani d . 1 . .
H H11 0.9493 0.8299 0.6797 0.053 Uiso calc R 1 . .
C C12 0.7675(4) 0.84786(13) 0.5136(3) 0.0383(8) Uani d . 1 . .
H H12 0.7572 0.8162 0.4831 0.046 Uiso calc R 1 . .
C C13 0.7477(4) 0.90873(14) 0.2511(3) 0.0448(9) Uani d . 1 . .
H H13 0.6896 0.9375 0.2278 0.054 Uiso calc R 1 . .
C C14 0.8952(5) 0.91295(17) 0.2881(4) 0.0541(10) Uani d . 1 . .
H H14 0.9332 0.9438 0.2882 0.065 Uiso calc R 1 . .
C C15 0.9818(5) 0.87108(18) 0.3239(4) 0.0546(11) Uani d . 1 . .
H H15 1.0806 0.8734 0.3506 0.066 Uiso calc R 1 . .
C C16 0.9230(4) 0.82471(16) 0.3206(3) 0.0430(9) Uani d . 1 . .
C C17 0.7734(4) 0.82384(13) 0.2813(3) 0.0333(7) Uani d . 1 . .
C C18 0.7056(4) 0.77663(12) 0.2710(3) 0.0313(7) Uani d . 1 . .
C C19 0.7863(4) 0.73205(14) 0.2954(3) 0.0396(8) Uani d . 1 . .
C C20 0.9393(5) 0.73500(17) 0.3391(3) 0.0510(10) Uani d . 1 . .
H H20 0.9946 0.7058 0.3591 0.061 Uiso calc R 1 . .
C C21 1.0047(4) 0.77876(18) 0.3520(3) 0.0537(11) Uani d . 1 . .
H H21 1.1049 0.7794 0.3818 0.064 Uiso calc R 1 . .
C C22 0.7104(5) 0.68711(13) 0.2759(3) 0.0467(9) Uani d . 1 . .
H H22 0.7584 0.6568 0.2880 0.056 Uiso calc R 1 . .
C C23 0.5679(5) 0.68766(13) 0.2395(3) 0.0464(9) Uani d . 1 . .
H H23 0.5168 0.6579 0.2254 0.056 Uiso calc R 1 . .
C C24 0.4982(4) 0.73345(12) 0.2232(3) 0.0394(8) Uani d . 1 . .
H H24 0.4015 0.7334 0.2012 0.047 Uiso calc R 1 . .
C C25 0.3461(4) 0.88195(13) -0.0172(3) 0.0343(7) Uani d . 1 . .
C C26 0.2987(4) 0.89075(13) -0.1371(3) 0.0333(7) Uani d . 1 . .
C C27 0.2560(4) 0.85057(13) -0.2155(3) 0.0382(8) Uani d . 1 . .
C C28 0.2090(4) 0.85953(17) -0.3286(3) 0.0511(10) Uani d . 1 . .
H H28 0.1809 0.8331 -0.3802 0.061 Uiso calc R 1 . .
C C29 0.2040(5) 0.90735(18) -0.3640(4) 0.0578(11) Uani d . 1 . .
H H29 0.1723 0.9129 -0.4400 0.069 Uiso calc R 1 . .
C C30 0.2444(6) 0.94733(17) -0.2904(4) 0.0612(12) Uani d . 1 . .
H H30 0.2386 0.9796 -0.3169 0.073 Uiso calc R 1 . .
C C31 0.2939(5) 0.93947(15) -0.1767(3) 0.0483(9) Uani d . 1 . .
C C32 0.1106(4) 0.84976(13) 0.0979(3) 0.0374(8) Uani d . 1 . .
C C33 -0.0420(4) 0.84599(13) 0.0656(3) 0.0357(7) Uani d . 1 . .
C C34 -0.0992(4) 0.79969(14) 0.0687(3) 0.0384(8) Uani d . 1 . .
C C35 -0.2423(4) 0.79683(17) 0.0385(3) 0.0462(9) Uani d . 1 . .
H H35 -0.2804 0.7664 0.0403 0.055 Uiso calc R 1 . .
C C36 -0.3263(4) 0.83955(19) 0.0062(3) 0.0544(11) Uani d . 1 . .
H H36 -0.4219 0.8374 -0.0140 0.065 Uiso calc R 1 . .
C C37 -0.2749(4) 0.88508(18) 0.0026(4) 0.0556(11) Uani d . 1 . .
H H37 -0.3349 0.9133 -0.0199 0.067 Uiso calc R 1 . .
C C38 -0.1327(4) 0.88879(15) 0.0326(3) 0.0470(9) Uani d . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Pr1 O6 . . 79.96(9) ?
O1 Pr1 O5 . . 75.95(8) ?
O6 Pr1 O5 . . 51.21(8) ?
O1 Pr1 O9 . . 144.43(9) ?
O6 Pr1 O9 . . 70.59(9) ?
O5 Pr1 O9 . . 70.21(8) ?
O1 Pr1 O2 . . 50.56(7) ?
O6 Pr1 O2 . . 72.64(8) ?
O5 Pr1 O2 . . 107.89(8) ?
O9 Pr1 O2 . . 132.00(8) ?
O1 Pr1 O10 . . 125.86(8) ?
O6 Pr1 O10 . . 105.32(8) ?
O5 Pr1 O10 . . 68.33(8) ?
O9 Pr1 O10 . . 48.99(8) ?
O2 Pr1 O10 . . 175.89(8) ?
O1 Pr1 N4 . . 72.48(8) ?
O6 Pr1 N4 . . 135.07(9) ?
O5 Pr1 N4 . . 87.46(8) ?
O9 Pr1 N4 . . 115.74(8) ?
O2 Pr1 N4 . . 112.00(8) ?
O10 Pr1 N4 . . 66.75(8) ?
O1 Pr1 N3 . . 78.50(8) ?
O6 Pr1 N3 . . 144.80(9) ?
O5 Pr1 N3 . . 144.90(8) ?
O9 Pr1 N3 . . 136.79(9) ?
O2 Pr1 N3 . . 72.16(8) ?
O10 Pr1 N3 . . 109.85(8) ?
N4 Pr1 N3 . . 61.92(8) ?
O1 Pr1 N1 . . 122.12(8) ?
O6 Pr1 N1 . . 80.08(9) ?
O5 Pr1 N1 . . 125.86(8) ?
O9 Pr1 N1 . . 72.53(8) ?
O2 Pr1 N1 . . 71.67(8) ?
O10 Pr1 N1 . . 111.71(8) ?
N4 Pr1 N1 . . 144.79(9) ?
N3 Pr1 N1 . . 88.23(8) ?
O1 Pr1 N2 . . 145.28(8) ?
O6 Pr1 N2 . . 131.08(9) ?
O5 Pr1 N2 . . 133.19(8) ?
O9 Pr1 N2 . . 69.95(9) ?
O2 Pr1 N2 . . 116.77(8) ?
O10 Pr1 N2 . . 67.29(8) ?
N4 Pr1 N2 . . 88.41(8) ?
N3 Pr1 N2 . . 66.88(8) ?
N1 Pr1 N2 . . 61.30(8) ?
C25 O1 Pr1 . . 96.3(2) ?
C25 O2 Pr1 . . 93.05(19) ?
C27 O3 H27 . . 109.5 ?
C31 O4 H31 . . 109.5 ?
C32 O5 Pr1 . . 93.1(2) ?
C32 O6 Pr1 . . 93.6(2) ?
C34 O7 H33 . . 109.5 ?
C38 O8 H38 . . 109.5 ?
N5 O9 Pr1 . . 97.69(19) ?
N5 O10 Pr1 . . 96.53(19) ?
C1 N1 C5 . . 117.6(3) ?
C1 N1 Pr1 . . 120.8(2) ?
C5 N1 Pr1 . . 121.0(2) ?
C12 N2 C9 . . 117.7(3) ?
C12 N2 Pr1 . . 121.8(2) ?
C9 N2 Pr1 . . 120.3(2) ?
C13 N3 C17 . . 118.1(3) ?
C13 N3 Pr1 . . 121.8(2) ?
C17 N3 Pr1 . . 119.0(2) ?
C24 N4 C18 . . 118.3(3) ?
C24 N4 Pr1 . . 120.8(2) ?
C18 N4 Pr1 . . 120.7(2) ?
O11 N5 O10 . . 123.4(4) ?
O11 N5 O9 . . 120.0(4) ?
O10 N5 O9 . . 116.6(3) ?
N1 C1 C2 . . 123.1(4) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C3 C2 C1 . . 119.2(4) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.0(3) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 117.3(3) ?
C3 C4 C6 . . 123.0(3) ?
C5 C4 C6 . . 119.8(3) ?
N1 C5 C4 . . 122.9(3) ?
N1 C5 C9 . . 118.2(3) ?
C4 C5 C9 . . 118.9(3) ?
C7 C6 C4 . . 121.2(3) ?
C7 C6 H6 . . 119.4 ?
C4 C6 H6 . . 119.4 ?
C6 C7 C8 . . 121.4(4) ?
C6 C7 H7 . . 119.3 ?
C8 C7 H7 . . 119.3 ?
C10 C8 C9 . . 117.4(3) ?
C10 C8 C7 . . 123.6(4) ?
C9 C8 C7 . . 119.0(3) ?
N2 C9 C8 . . 122.0(3) ?
N2 C9 C5 . . 118.3(3) ?
C8 C9 C5 . . 119.7(3) ?
C11 C10 C8 . . 120.3(3) ?
C11 C10 H10 . . 119.9 ?
C8 C10 H10 . . 119.9 ?
C10 C11 C12 . . 118.3(4) ?
C10 C11 H11 . . 120.8 ?
C12 C11 H11 . . 120.8 ?
N2 C12 C11 . . 124.3(3) ?
N2 C12 H12 . . 117.8 ?
C11 C12 H12 . . 117.8 ?
N3 C13 C14 . . 122.8(4) ?
N3 C13 H13 . . 118.6 ?
C14 C13 H13 . . 118.6 ?
C15 C14 C13 . . 118.9(4) ?
C15 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
C14 C15 C16 . . 120.3(4) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C17 . . 117.0(4) ?
C15 C16 C21 . . 123.6(4) ?
C17 C16 C21 . . 119.4(4) ?
N3 C17 C16 . . 122.8(3) ?
N3 C17 C18 . . 118.2(3) ?
C16 C17 C18 . . 118.9(3) ?
N4 C18 C19 . . 122.1(3) ?
N4 C18 C17 . . 117.9(3) ?
C19 C18 C17 . . 120.0(3) ?
C22 C19 C18 . . 117.2(3) ?
C22 C19 C20 . . 123.9(3) ?
C18 C19 C20 . . 118.8(4) ?
C21 C20 C19 . . 121.6(4) ?
C21 C20 H20 . . 119.2 ?
C19 C20 H20 . . 119.2 ?
C20 C21 C16 . . 121.1(4) ?
C20 C21 H21 . . 119.4 ?
C16 C21 H21 . . 119.4 ?
C23 C22 C19 . . 120.2(3) ?
C23 C22 H22 . . 119.9 ?
C19 C22 H22 . . 119.9 ?
C22 C23 C24 . . 119.2(4) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
N4 C24 C23 . . 122.8(3) ?
N4 C24 H24 . . 118.6 ?
C23 C24 H24 . . 118.6 ?
O1 C25 O2 . . 120.1(3) ?
O1 C25 C26 . . 119.6(3) ?
O2 C25 C26 . . 120.3(3) ?
C31 C26 C27 . . 118.2(3) ?
C31 C26 C25 . . 121.0(3) ?
C27 C26 C25 . . 120.8(3) ?
O3 C27 C28 . . 117.6(3) ?
O3 C27 C26 . . 122.3(3) ?
C28 C27 C26 . . 120.1(3) ?
C29 C28 C27 . . 119.9(4) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C28 C29 C30 . . 121.7(4) ?
C28 C29 H29 . . 119.1 ?
C30 C29 H29 . . 119.1 ?
C29 C30 C31 . . 119.7(4) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
O4 C31 C30 . . 117.9(4) ?
O4 C31 C26 . . 121.7(3) ?
C30 C31 C26 . . 120.4(4) ?
O6 C32 O5 . . 120.1(3) ?
O6 C32 C33 . . 120.3(3) ?
O5 C32 C33 . . 119.6(3) ?
C38 C33 C34 . . 118.3(3) ?
C38 C33 C32 . . 120.8(3) ?
C34 C33 C32 . . 120.9(3) ?
O7 C34 C35 . . 117.3(3) ?
O7 C34 C33 . . 122.5(3) ?
C35 C34 C33 . . 120.2(3) ?
C36 C35 C34 . . 119.1(4) ?
C36 C35 H35 . . 120.5 ?
C34 C35 H35 . . 120.5 ?
C37 C36 C35 . . 122.5(4) ?
C37 C36 H36 . . 118.7 ?
C35 C36 H36 . . 118.7 ?
C36 C37 C38 . . 119.3(4) ?
C36 C37 H37 . . 120.3 ?
C38 C37 H37 . . 120.3 ?
O8 C38 C37 . . 118.6(4) ?
O8 C38 C33 . . 120.9(3) ?
C37 C38 C33 . . 120.5(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 O1 . 2.542(2) ?
Pr1 O6 . 2.546(2) ?
Pr1 O5 . 2.551(2) ?
Pr1 O9 . 2.577(3) ?
Pr1 O2 . 2.607(2) ?
Pr1 O10 . 2.615(2) ?
Pr1 N4 . 2.627(3) ?
Pr1 N3 . 2.654(3) ?
Pr1 N1 . 2.672(3) ?
Pr1 N2 . 2.683(3) ?
O1 C25 . 1.267(4) ?
O2 C25 . 1.272(4) ?
O3 C27 . 1.340(4) ?
O3 H27 . 0.8200 ?
O4 C31 . 1.347(5) ?
O4 H31 . 0.8200 ?
O5 C32 . 1.276(4) ?
O6 C32 . 1.267(4) ?
O7 C34 . 1.344(4) ?
O7 H33 . 0.8200 ?
O8 C38 . 1.365(5) ?
O8 H38 . 0.8200 ?
O9 N5 . 1.277(4) ?
O10 N5 . 1.253(4) ?
O11 N5 . 1.216(4) ?
N1 C1 . 1.330(4) ?
N1 C5 . 1.355(4) ?
N2 C12 . 1.321(4) ?
N2 C9 . 1.364(4) ?
N3 C13 . 1.324(4) ?
N3 C17 . 1.358(4) ?
N4 C24 . 1.325(4) ?
N4 C18 . 1.357(4) ?
C1 C2 . 1.405(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.353(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.400(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.413(4) ?
C4 C6 . 1.426(5) ?
C5 C9 . 1.443(5) ?
C6 C7 . 1.342(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.434(5) ?
C7 H7 . 0.9300 ?
C8 C10 . 1.401(5) ?
C8 C9 . 1.414(5) ?
C10 C11 . 1.360(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.390(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.404(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.364(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.396(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.411(5) ?
C16 C21 . 1.435(6) ?
C17 C18 . 1.438(5) ?
C18 C19 . 1.409(4) ?
C19 C22 . 1.402(5) ?
C19 C20 . 1.429(5) ?
C20 C21 . 1.336(6) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.349(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.397(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.478(5) ?
C26 C31 . 1.412(5) ?
C26 C27 . 1.413(5) ?
C27 C28 . 1.387(5) ?
C28 C29 . 1.368(6) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.373(6) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.382(5) ?
C30 H30 . 0.9300 ?
C32 C33 . 1.484(5) ?
C33 C38 . 1.411(5) ?
C33 C34 . 1.412(5) ?
C34 C35 . 1.392(5) ?
C35 C36 . 1.372(6) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.366(6) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.384(5) ?
C37 H37 . 0.9300 ?
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
O8 H38 O6 . 0.82 1.83 2.561(4) 148
O7 H33 O5 . 0.82 1.87 2.592(3) 147
O4 H31 O2 . 0.82 1.86 2.586(4) 147
O3 H27 O1 . 0.82 1.85 2.577(4) 147
