#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000066.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_8000066
loop_
_publ_author_name
'Miki Hasegawa'
'Ayumi Ishii'
'Tomoko Yamazaki'
'Shinobu Kishi'
'Iwao Yamazaki'
_publ_section_title
;
 Intramolecular Excited Energy Transfer from Phenanthroline Fluorophore
 to Pr(III) in a Metal Complex
;
_journal_issue                   10
_journal_name_full               'Chemistry Letters'
_journal_page_first              1418
_journal_paper_doi               10.1246/cl.2005.1418
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C19.5 H25.5 N7.5 O11.5 Pr'
_chemical_formula_weight         689.88
_chemical_name_common            'phenanthroline Pr complex'
_chemical_name_systematic        '[Pr(phen)(DMF)2(NO3)3]'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   34.053(2)
_cell_length_b                   9.5678(6)
_cell_length_c                   17.0460(11)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.39
_cell_volume                     5553.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37905
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0425
_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/[σ²(Fo²)+(0.0251P)²+2.9032P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5168
_reflns_number_total             6641
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C19.50 H25.50 N7.50 O11.50 Pr'
_cod_database_code               8000066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
C1 C 0.18391(9) 0.8766(3) -0.10007(18) 0.0582(8) Uani 1 1 d .
H1 H 0.1597 0.9062 -0.1192 0.070 Uiso 1 1 calc R
C2 C 0.21761(10) 0.9241(4) -0.1378(2) 0.0714(10) Uani 1 1 d .
H2 H 0.2158 0.9838 -0.1807 0.086 Uiso 1 1 calc R
C3 C 0.25311(10) 0.8820(4) -0.1109(2) 0.0705(10) Uani 1 1 d .
H3 H 0.2760 0.9130 -0.1351 0.085 Uiso 1 1 calc R
C4 C 0.25533(9) 0.7914(3) -0.04631(18) 0.0514(7) Uani 1 1 d .
C5 C 0.29176(9) 0.7416(4) -0.0160(2) 0.0649(9) Uani 1 1 d .
H5 H 0.3152 0.7721 -0.0381 0.078 Uiso 1 1 calc R
C6 C 0.29254(9) 0.6517(4) 0.0440(2) 0.0640(9) Uani 1 1 d .
H6 H 0.3166 0.6183 0.0618 0.077 Uiso 1 1 calc R
C7 C 0.25733(8) 0.6060(3) 0.08105(17) 0.0483(7) Uani 1 1 d .
C8 C 0.25720(9) 0.5131(4) 0.14505(18) 0.0600(8) Uani 1 1 d .
H8 H 0.2807 0.4764 0.1638 0.072 Uiso 1 1 calc R
C9 C 0.22264(10) 0.4772(4) 0.17935(18) 0.0610(8) Uani 1 1 d .
H9 H 0.2221 0.4155 0.2215 0.073 Uiso 1 1 calc R
C10 C 0.18808(9) 0.5344(3) 0.15039(16) 0.0524(7) Uani 1 1 d .
H10 H 0.1647 0.5116 0.1755 0.063 Uiso 1 1 calc R
C11 C 0.22082(8) 0.6556(3) 0.05448(15) 0.0392(6) Uani 1 1 d .
C12 C 0.21976(8) 0.7491(3) -0.01161(16) 0.0401(6) Uani 1 1 d .
C13 C 0.07837(9) 0.3861(3) 0.08527(17) 0.0510(7) Uani 1 1 d .
H13 H 0.0597 0.3924 0.0456 0.061 Uiso 1 1 calc R
C14 C 0.10947(13) 0.2501(4) 0.1857(3) 0.0893(13) Uani 1 1 d .
H14A H 0.1339 0.2166 0.1650 0.134 Uiso 1 1 calc R
H14B H 0.0995 0.1842 0.2231 0.134 Uiso 1 1 calc R
H14C H 0.1135 0.3386 0.2109 0.134 Uiso 1 1 calc R
C15 C 0.05799(12) 0.1444(4) 0.1018(2) 0.0758(11) Uani 1 1 d .
H15A H 0.0410 0.1673 0.0587 0.114 Uiso 1 1 calc R
H15B H 0.0425 0.1167 0.1461 0.114 Uiso 1 1 calc R
H15C H 0.0750 0.0689 0.0869 0.114 Uiso 1 1 calc R
C16 C 0.07604(8) 0.9433(3) -0.09198(16) 0.0439(6) Uani 1 1 d .
H16 H 0.0599 0.8713 -0.1092 0.053 Uiso 1 1 calc R
C17 C 0.09784(10) 1.1817(3) -0.10605(19) 0.0571(8) Uani 1 1 d .
H17A H 0.0811 1.2583 -0.0917 0.086 Uiso 1 1 calc R
H17B H 0.1142 1.2089 -0.1493 0.086 Uiso 1 1 calc R
H17C H 0.1140 1.1566 -0.0622 0.086 Uiso 1 1 calc R
C18 C 0.04636(10) 1.0823(4) -0.19358(19) 0.0653(9) Uani 1 1 d .
H18A H 0.0359 0.9933 -0.2090 0.098 Uiso 1 1 calc R
H18B H 0.0598 1.1239 -0.2372 0.098 Uiso 1 1 calc R
H18C H 0.0253 1.1423 -0.1771 0.098 Uiso 1 1 calc R
N1 N 0.18416(7) 0.7920(2) -0.03860(13) 0.0454(6) Uani 1 1 d .
N2 N 0.18642(6) 0.6193(2) 0.08907(12) 0.0410(5) Uani 1 1 d .
N3 N 0.13545(8) 0.5497(3) -0.11626(14) 0.0550(6) Uani 1 1 d .
N4 N 0.03028(8) 0.7179(3) 0.04370(17) 0.0609(7) Uani 1 1 d .
N5 N 0.13973(7) 0.8613(3) 0.17984(13) 0.0481(6) Uani 1 1 d .
N6 N 0.08156(8) 0.2664(2) 0.12247(14) 0.0525(6) Uani 1 1 d .
N7 N 0.07392(7) 1.0629(2) -0.12870(13) 0.0430(5) Uani 1 1 d .
O1 O 0.14298(8) 0.4998(2) -0.04960(12) 0.0669(6) Uani 1 1 d .
O2 O 0.11464(6) 0.6582(2) -0.11776(12) 0.0572(5) Uani 1 1 d .
O3 O 0.14865(9) 0.4973(3) -0.17533(13) 0.0963(9) Uani 1 1 d .
O4 O 0.04689(6) 0.6573(2) -0.01232(13) 0.0585(5) Uani 1 1 d .
O5 O 0.05127(6) 0.7752(2) 0.09462(14) 0.0626(6) Uani 1 1 d .
O6 O -0.00565(8) 0.7199(4) 0.04828(19) 0.1140(12) Uani 1 1 d .
O7 O 0.12161(6) 0.7470(2) 0.18532(12) 0.0534(5) Uani 1 1 d .
O8 O 0.14507(6) 0.9089(2) 0.11164(11) 0.0544(5) Uani 1 1 d .
O9 O 0.15188(8) 0.9239(3) 0.23710(13) 0.0788(7) Uani 1 1 d .
O10 O 0.09837(6) 0.4907(2) 0.09918(12) 0.0553(5) Uani 1 1 d .
O11 O 0.09810(6) 0.9192(2) -0.03572(11) 0.0501(5) Uani 1 1 d .
Pr1 Pr 0.117858(4) 0.705011(14) 0.032733(8) 0.03512(5) Uani 1 1 d .
N1S N 0.0000 0.4496(4) 0.2500 0.0722(12) Uani 1 2 d SD
O1S O 0.0000 0.2185(4) 0.2500 0.147(3) Uani 1 2 d SD
C1S C -0.0144(2) 0.3303(5) 0.2232(5) 0.085(2) Uani 0.50 1 d PD
H5SA H -0.0343 0.3289 0.1860 0.102 Uiso 0.50 1 calc PR
C2S C -0.0218(3) 0.5772(8) 0.2324(7) 0.130(4) Uani 0.50 1 d PD
H4SA H -0.0085 0.6559 0.2551 0.195 Uiso 0.50 1 calc PR
H4SB H -0.0478 0.5704 0.2539 0.195 Uiso 0.50 1 calc PR
H4SC H -0.0234 0.5892 0.1766 0.195 Uiso 0.50 1 calc PR
C3S C 0.0305(3) 0.4516(15) 0.3074(7) 0.155(5) Uani 0.50 1 d PD
H3SA H 0.0416 0.3597 0.3123 0.233 Uiso 0.50 1 calc PR
H3SB H 0.0199 0.4804 0.3570 0.233 Uiso 0.50 1 calc PR
H3SC H 0.0506 0.5161 0.2914 0.233 Uiso 0.50 1 calc PR
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 124.0(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.9(3) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C12 117.5(3) . .
C3 C4 C5 122.5(3) . .
C12 C4 C5 120.0(3) . .
C6 C5 C4 120.6(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 121.4(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C11 C7 C8 117.4(3) . .
C11 C7 C6 119.9(3) . .
C8 C7 C6 122.7(3) . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 118.8(3) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 123.9(3) . .
N2 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N2 C11 C7 122.5(2) . .
N2 C11 C12 118.5(2) . .
C7 C11 C12 119.0(3) . .
N1 C12 C4 122.6(3) . .
N1 C12 C11 118.3(2) . .
C4 C12 C11 119.1(3) . .
O10 C13 N6 124.7(3) . .
O10 C13 H13 117.7 . .
N6 C13 H13 117.7 . .
N6 C14 H14A 109.5 . .
N6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N6 C15 H15A 109.5 . .
N6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O11 C16 N7 124.6(3) . .
O11 C16 H16 117.7 . .
N7 C16 H16 117.7 . .
N7 C17 H17A 109.5 . .
N7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N7 C18 H18A 109.5 . .
N7 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N7 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1 N1 C12 117.3(2) . .
C1 N1 Pr1 122.70(19) . .
C12 N1 Pr1 120.04(17) . .
C10 N2 C11 117.6(2) . .
C10 N2 Pr1 120.82(18) . .
C11 N2 Pr1 121.55(16) . .
O3 N3 O2 122.3(3) . .
O3 N3 O1 121.2(3) . .
O2 N3 O1 116.5(2) . .
O3 N3 Pr1 169.1(2) . .
O2 N3 Pr1 59.74(14) . .
O1 N3 Pr1 57.65(14) . .
O6 N4 O5 121.3(3) . .
O6 N4 O4 120.4(3) . .
O5 N4 O4 118.3(3) . .
O6 N4 Pr1 178.5(3) . .
O5 N4 Pr1 59.43(15) . .
O4 N4 Pr1 58.86(14) . .
O9 N5 O7 122.3(2) . .
O9 N5 O8 120.8(2) . .
O7 N5 O8 116.9(2) . .
O9 N5 Pr1 174.4(2) . .
O7 N5 Pr1 60.63(13) . .
O8 N5 Pr1 56.49(13) . .
C13 N6 C14 120.6(3) . .
C13 N6 C15 122.3(3) . .
C14 N6 C15 117.1(3) . .
C16 N7 C17 121.9(2) . .
C16 N7 C18 120.6(3) . .
C17 N7 C18 117.5(2) . .
N3 O1 Pr1 97.81(16) . .
N3 O2 Pr1 95.63(16) . .
N4 O4 Pr1 96.56(17) . .
N4 O5 Pr1 95.99(17) . .
N5 O7 Pr1 94.77(15) . .
N5 O8 Pr1 99.09(15) . .
C13 O10 Pr1 138.11(19) . .
C16 O11 Pr1 133.65(19) . .
O10 Pr1 O11 148.25(7) . .
O10 Pr1 O8 119.93(6) . .
O11 Pr1 O8 73.19(7) . .
O10 Pr1 O1 72.56(7) . .
O11 Pr1 O1 118.14(7) . .
O8 Pr1 O1 139.11(8) . .
O10 Pr1 O4 74.56(7) . .
O11 Pr1 O4 75.45(7) . .
O8 Pr1 O4 129.43(7) . .
O1 Pr1 O4 90.81(8) . .
O10 Pr1 O5 77.88(7) . .
O11 Pr1 O5 74.75(7) . .
O8 Pr1 O5 84.54(7) . .
O1 Pr1 O5 135.61(8) . .
O4 Pr1 O5 49.16(7) . .
O10 Pr1 O2 107.56(7) . .
O11 Pr1 O2 70.35(7) . .
O8 Pr1 O2 131.87(7) . .
O1 Pr1 O2 48.92(7) . .
O4 Pr1 O2 68.70(7) . .
O5 Pr1 O2 114.12(7) . .
O10 Pr1 O7 71.49(7) . .
O11 Pr1 O7 110.82(7) . .
O8 Pr1 O7 48.97(6) . .
O1 Pr1 O7 129.93(7) . .
O4 Pr1 O7 111.52(7) . .
O5 Pr1 O7 66.47(7) . .
O2 Pr1 O7 178.83(7) . .
O10 Pr1 N2 79.13(7) . .
O11 Pr1 N2 132.19(7) . .
O8 Pr1 N2 74.05(7) . .
O1 Pr1 N2 70.58(7) . .
O4 Pr1 N2 151.42(7) . .
O5 Pr1 N2 134.66(7) . .
O2 Pr1 N2 109.88(6) . .
O7 Pr1 N2 69.35(7) . .
O10 Pr1 N1 134.28(7) . .
O11 Pr1 N1 75.95(7) . .
O8 Pr1 N1 72.34(7) . .
O1 Pr1 N1 73.13(8) . .
O4 Pr1 N1 134.89(7) . .
O5 Pr1 N1 146.83(7) . .
O2 Pr1 N1 69.17(7) . .
O7 Pr1 N1 110.94(7) . .
N2 Pr1 N1 61.44(7) . .
O10 Pr1 N4 74.57(7) . .
O11 Pr1 N4 73.83(7) . .
O8 Pr1 N4 107.37(8) . .
O1 Pr1 N4 113.52(9) . .
O4 Pr1 N4 24.58(7) . .
O5 Pr1 N4 24.58(7) . .
O2 Pr1 N4 91.53(7) . .
O7 Pr1 N4 88.87(7) . .
N2 Pr1 N4 150.15(7) . .
N1 Pr1 N4 148.27(7) . .
O10 Pr1 N3 91.78(7) . .
O11 Pr1 N3 93.78(7) . .
O8 Pr1 N3 138.93(7) . .
O1 Pr1 N3 24.54(6) . .
O4 Pr1 N3 81.22(7) . .
O5 Pr1 N3 130.36(7) . .
O2 Pr1 N3 24.63(6) . .
O7 Pr1 N3 154.25(7) . .
N2 Pr1 N3 88.72(7) . .
N1 Pr1 N3 66.69(7) . .
N4 Pr1 N3 105.80(8) . .
C1S N1S C1S 60.7(6) . 3
C1S N1S C3S 121.1(7) . .
C1S N1S C3S 60.4(6) 3 .
C1S N1S C3S 60.4(6) . 3
C1S N1S C3S 121.1(7) 3 3
C3S N1S C3S 178.5(12) . 3
C1S N1S C2S 168.6(7) . 3
C1S N1S C2S 117.5(5) 3 3
C3S N1S C2S 58.5(6) . 3
C3S N1S C2S 120.0(8) 3 3
C1S N1S C2S 117.5(5) . .
C1S N1S C2S 168.6(7) 3 .
C3S N1S C2S 120.0(8) . .
C3S N1S C2S 58.5(6) 3 .
C2S N1S C2S 66.6(9) 3 .
C1S O1S C1S 64.1(6) 3 .
O1S C1S N1S 117.6(6) . .
O1S C1S H5SA 121.2 . .
N1S C1S H5SA 121.2 . .
N1S C2S H4SA 109.5 . .
N1S C2S H4SB 109.5 . .
H4SA C2S H4SB 109.5 . .
N1S C2S H4SC 109.5 . .
H4SA C2S H4SC 109.5 . .
H4SB C2S H4SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.324(3) .
C1 C2 1.391(4) .
C1 H1 0.9300 .
C2 C3 1.354(5) .
C2 H2 0.9300 .
C3 C4 1.403(4) .
C3 H3 0.9300 .
C4 C12 1.407(4) .
C4 C5 1.426(4) .
C5 C6 1.336(5) .
C5 H5 0.9300 .
C6 C7 1.424(4) .
C6 H6 0.9300 .
C7 C11 1.406(4) .
C7 C8 1.407(4) .
C8 C9 1.358(4) .
C8 H8 0.9300 .
C9 C10 1.388(4) .
C9 H9 0.9300 .
C10 N2 1.325(3) .
C10 H10 0.9300 .
C11 N2 1.357(3) .
C11 C12 1.439(4) .
C12 N1 1.360(4) .
C13 O10 1.234(3) .
C13 N6 1.313(4) .
C13 H13 0.9300 .
C14 N6 1.445(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N6 1.460(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O11 1.240(3) .
C16 N7 1.306(3) .
C16 H16 0.9300 .
C17 N7 1.451(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N7 1.463(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
N1 Pr1 2.696(2) .
N2 Pr1 2.654(2) .
N3 O3 1.211(3) .
N3 O2 1.257(3) .
N3 O1 1.259(3) .
N3 Pr1 3.003(2) .
N4 O6 1.226(4) .
N4 O5 1.251(3) .
N4 O4 1.252(3) .
N4 Pr1 2.991(3) .
N5 O9 1.218(3) .
N5 O7 1.259(3) .
N5 O8 1.262(3) .
N5 Pr1 3.013(2) .
O1 Pr1 2.561(2) .
O2 Pr1 2.606(2) .
O4 Pr1 2.577(2) .
O5 Pr1 2.589(2) .
O7 Pr1 2.635(2) .
O8 Pr1 2.5442(19) .
O10 Pr1 2.4343(19) .
O11 Pr1 2.4520(18) .
N1S C1S 1.323(4) .
N1S C1S 1.323(4) 3
N1S C3S 1.428(5) .
N1S C3S 1.428(5) 3
N1S C2S 1.460(4) 3
N1S C2S 1.460(4) .
O1S C1S 1.261(4) 3
O1S C1S 1.261(4) .
C1S H5SA 0.9300 .
C2S H4SA 0.9600 .
C2S H4SB 0.9600 .
C2S H4SC 0.9600 .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
