#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/04/7050472.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_7050472
loop_
_publ_author_name
'Bian, Yongzhong'
'Wang, Daqi'
'Wang, Rongming'
'Weng, Linhong'
'Dou, Jianmin'
'Zhao, Dongyuan'
'Ng, Dennis K. P.'
'Jiang, Jianzhuang'
_publ_section_title
;
 Structural studies of the whole series of lanthanide double-decker
 compounds with mixed 2,3-naphthalocyaninato and octaethylporphyrinato
 ligands
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              844
_journal_paper_doi               10.1039/b209882m
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C45 H38 N4 O0.25 Pr0.5'
_chemical_formula_weight         709.25
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   29.062(8)
_cell_length_b                   26.502(7)
_cell_length_c                   10.962(3)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.406
_cell_measurement_theta_min      2.511
_cell_volume                     8443(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.1203
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33396
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        5.54
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00019(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+7.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                5057
_reflns_number_total             7577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209882m.txt
_cod_data_source_block           f11101c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C45 H38 N4 O0.25 Pr0.50'
_cod_database_code               7050472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
Pr1 Pr 0.027281(18) 0.7500 0.69968(4) 0.03301(19) Uani 1 2 d S . .
N1 N 0.0228(3) 0.7500 0.9325(6) 0.0362(18) Uani 1 2 d S . .
N2 N 0.06819(18) 0.6753(2) 0.7972(5) 0.0401(13) Uani 1 1 d . . .
N3 N 0.1139(3) 0.7500 0.6609(7) 0.0360(18) Uani 1 2 d S . .
N4 N -0.04103(18) 0.6942(2) 0.7154(4) 0.0364(13) Uani 1 1 d . . .
N5 N 0.02828(19) 0.6948(2) 0.5175(5) 0.0403(13) Uani 1 1 d . . .
C1 C 0.0102(2) 0.7079(3) 0.9973(6) 0.0388(16) Uani 1 1 d . . .
C2 C -0.0148(2) 0.7231(2) 1.1073(6) 0.0394(16) Uani 1 1 d . . .
C3 C -0.0346(2) 0.6963(3) 1.1998(6) 0.0447(17) Uani 1 1 d . . .
H3A H -0.0331 0.6612 1.2011 0.054 Uiso 1 1 calc R . .
C4 C -0.0575(2) 0.7231(3) 1.2936(6) 0.0435(16) Uani 1 1 d . . .
C5 C -0.0806(2) 0.6976(3) 1.3880(6) 0.054(2) Uani 1 1 d . . .
H5A H -0.0807 0.6625 1.3895 0.064 Uiso 1 1 calc R . .
C6 C -0.1030(3) 0.7237(3) 1.4775(6) 0.060(2) Uani 1 1 d . . .
H6A H -0.1183 0.7063 1.5390 0.072 Uiso 1 1 calc R . .
C7 C 0.02041(19) 0.6607(2) 0.9721(5) 0.0243(13) Uani 1 1 d . . .
H7A H 0.0070 0.6357 1.0199 0.029 Uiso 1 1 calc R . .
C8 C 0.0482(2) 0.6462(3) 0.8841(6) 0.0407(16) Uani 1 1 d . . .
C9 C 0.0641(2) 0.5936(2) 0.8724(6) 0.0396(16) Uani 1 1 d . . .
C10 C 0.0555(2) 0.5512(3) 0.9380(6) 0.0451(17) Uani 1 1 d . . .
H10A H 0.0362 0.5523 1.0055 0.054 Uiso 1 1 calc R . .
C11 C 0.0765(3) 0.5056(3) 0.9021(7) 0.0473(18) Uani 1 1 d . . .
C12 C 0.0680(3) 0.4596(3) 0.9635(7) 0.058(2) Uani 1 1 d . . .
H12A H 0.0488 0.4595 1.0315 0.070 Uiso 1 1 calc R . .
C13 C 0.0871(3) 0.4157(3) 0.9256(8) 0.066(2) Uani 1 1 d . . .
H13A H 0.0803 0.3857 0.9659 0.079 Uiso 1 1 calc R . .
C14 C 0.1170(3) 0.4154(3) 0.8262(9) 0.070(3) Uani 1 1 d . . .
H14A H 0.1304 0.3852 0.8016 0.083 Uiso 1 1 calc R . .
C15 C 0.1266(3) 0.4579(3) 0.7657(8) 0.066(2) Uani 1 1 d . . .
H15A H 0.1467 0.4569 0.6999 0.080 Uiso 1 1 calc R . .
C16 C 0.1064(3) 0.5047(3) 0.8004(7) 0.0517(18) Uani 1 1 d . . .
C17 C 0.1162(3) 0.5500(3) 0.7365(7) 0.0484(18) Uani 1 1 d . . .
H17A H 0.1367 0.5501 0.6712 0.058 Uiso 1 1 calc R . .
C18 C 0.0951(2) 0.5930(2) 0.7727(6) 0.0400(16) Uani 1 1 d . . .
C19 C 0.0982(2) 0.6458(2) 0.7315(6) 0.0404(16) Uani 1 1 d . . .
C20 C 0.1289(2) 0.6607(2) 0.6490(5) 0.0253(13) Uani 1 1 d . . .
H20A H 0.1453 0.6359 0.6079 0.030 Uiso 1 1 calc R . .
C21 C 0.1375(2) 0.7078(3) 0.6214(6) 0.0391(16) Uani 1 1 d . . .
C22 C 0.1773(2) 0.7234(3) 0.5509(6) 0.0405(16) Uani 1 1 d . . .
C23 C 0.2106(2) 0.6961(3) 0.4942(6) 0.0500(19) Uani 1 1 d . . .
H23A H 0.2103 0.6610 0.4968 0.060 Uiso 1 1 calc R . .
C24 C 0.2460(3) 0.7223(3) 0.4307(7) 0.054(2) Uani 1 1 d . . .
C25 C 0.2818(3) 0.6975(4) 0.3674(8) 0.069(2) Uani 1 1 d . . .
H25A H 0.2827 0.6624 0.3669 0.082 Uiso 1 1 calc R . .
C26 C 0.3153(3) 0.7237(4) 0.3069(9) 0.087(3) Uani 1 1 d . . .
H26A H 0.3382 0.7063 0.2653 0.105 Uiso 1 1 calc R . .
C27 C 0.0555(2) 0.7028(3) 0.4167(6) 0.0423(17) Uani 1 1 d . . .
C28 C 0.0648(2) 0.6542(3) 0.3578(7) 0.0480(18) Uani 1 1 d . . .
C29 C 0.0437(2) 0.6183(3) 0.4244(7) 0.0473(18) Uani 1 1 d . . .
C30 C 0.0197(2) 0.6441(2) 0.5226(6) 0.0382(16) Uani 1 1 d . . .
C31 C -0.0118(2) 0.6213(3) 0.6030(6) 0.0417(16) Uani 1 1 d . . .
H31A H -0.0125 0.5862 0.6015 0.050 Uiso 1 1 calc R . .
C32 C -0.0415(2) 0.6441(3) 0.6836(6) 0.0386(16) Uani 1 1 d . . .
C33 C -0.0810(3) 0.6201(3) 0.7392(6) 0.0447(17) Uani 1 1 d . . .
C34 C -0.1048(2) 0.6562(3) 0.8014(6) 0.0447(16) Uani 1 1 d . . .
C35 C -0.0796(2) 0.7025(2) 0.7833(5) 0.0380(15) Uani 1 1 d . . .
C36 C 0.0680(3) 0.7500 0.3722(8) 0.045(2) Uani 1 2 d S . .
H36A H 0.0871 0.7500 0.3041 0.054 Uiso 1 2 calc SR . .
C37 C 0.0920(3) 0.6473(4) 0.2411(8) 0.071(3) Uani 1 1 d . . .
H37A H 0.0798 0.6187 0.1965 0.086 Uiso 1 1 calc R . .
H37B H 0.0885 0.6770 0.1905 0.086 Uiso 1 1 calc R . .
C38 C 0.1425(4) 0.6387(7) 0.2658(11) 0.159(7) Uani 1 1 d . . .
H38A H 0.1585 0.6346 0.1899 0.238 Uiso 1 1 calc R . .
H38B H 0.1462 0.6088 0.3144 0.238 Uiso 1 1 calc R . .
H38C H 0.1548 0.6672 0.3089 0.238 Uiso 1 1 calc R . .
C39 C 0.0418(3) 0.5627(3) 0.3998(8) 0.061(2) Uani 1 1 d . . .
H39A H 0.0413 0.5448 0.4769 0.074 Uiso 1 1 calc R . .
H39B H 0.0694 0.5528 0.3564 0.074 Uiso 1 1 calc R . .
C40 C -0.0001(4) 0.5473(4) 0.3254(9) 0.089(3) Uani 1 1 d . . .
H40A H 0.0004 0.5115 0.3125 0.134 Uiso 1 1 calc R . .
H40B H 0.0005 0.5643 0.2481 0.134 Uiso 1 1 calc R . .
H40C H -0.0276 0.5564 0.3687 0.134 Uiso 1 1 calc R . .
C41 C -0.0949(3) 0.5663(3) 0.7160(8) 0.062(2) Uani 1 1 d . . .
H41A H -0.1153 0.5555 0.7810 0.075 Uiso 1 1 calc R . .
H41B H -0.0677 0.5452 0.7190 0.075 Uiso 1 1 calc R . .
C42 C -0.1190(4) 0.5582(4) 0.5941(9) 0.096(3) Uani 1 1 d . . .
H42A H -0.1270 0.5232 0.5856 0.144 Uiso 1 1 calc R . .
H42B H -0.0987 0.5678 0.5289 0.144 Uiso 1 1 calc R . .
H42C H -0.1464 0.5784 0.5909 0.144 Uiso 1 1 calc R . .
C43 C -0.1507(3) 0.6514(3) 0.8620(7) 0.059(2) Uani 1 1 d . . .
H43A H -0.1512 0.6728 0.9337 0.071 Uiso 1 1 calc R . .
H43B H -0.1548 0.6168 0.8889 0.071 Uiso 1 1 calc R . .
C44 C -0.1906(3) 0.6657(4) 0.7796(9) 0.086(3) Uani 1 1 d . . .
H44A H -0.2190 0.6625 0.8239 0.129 Uiso 1 1 calc R . .
H44B H -0.1912 0.6436 0.7101 0.129 Uiso 1 1 calc R . .
H44C H -0.1870 0.6999 0.7526 0.129 Uiso 1 1 calc R . .
C45 C -0.0952(3) 0.7500 0.8221(9) 0.045(2) Uani 1 2 d S . .
H45A H -0.1185 0.7500 0.8802 0.054 Uiso 1 2 calc SR . .
O1 O 0.1602(13) 0.7500 -0.025(3) 0.28(3) Uani 0.50 2 d SPD . .
C46 C 0.1885(9) 0.7088(14) -0.052(3) 0.191(18) Uani 0.50 1 d PD . .
H46A H 0.1902 0.7038 -0.1397 0.229 Uiso 0.50 1 calc PR . .
H46B H 0.1764 0.6784 -0.0150 0.229 Uiso 0.50 1 calc PR . .
C47 C 0.2366(9) 0.72101(19) 0.000(3) 0.29(4) Uani 0.50 1 d PD . .
H47A H 0.2402 0.7077 0.0815 0.346 Uiso 0.50 1 calc PR . .
H47B H 0.2607 0.7077 -0.0521 0.346 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'
Pr Pr -0.2180 2.8214 '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'
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
N5 Pr1 N5 72.5(2) 8_575 . ?
N5 Pr1 N4 73.34(17) 8_575 8_575 ?
N5 Pr1 N4 114.68(18) . 8_575 ?
N5 Pr1 N4 114.68(18) 8_575 . ?
N5 Pr1 N4 73.34(17) . . ?
N4 Pr1 N4 73.1(2) 8_575 . ?
N5 Pr1 N2 82.74(18) 8_575 8_575 ?
N5 Pr1 N2 142.49(18) . 8_575 ?
N4 Pr1 N2 83.17(17) 8_575 8_575 ?
N4 Pr1 N2 143.90(16) . 8_575 ?
N5 Pr1 N2 142.49(18) 8_575 . ?
N5 Pr1 N2 82.74(18) . . ?
N4 Pr1 N2 143.90(17) 8_575 . ?
N4 Pr1 N2 83.17(17) . . ?
N2 Pr1 N2 102.1(2) 8_575 . ?
N5 Pr1 N3 81.61(19) 8_575 . ?
N5 Pr1 N3 81.61(19) . . ?
N4 Pr1 N3 143.18(12) 8_575 . ?
N4 Pr1 N3 143.18(12) . . ?
N2 Pr1 N3 67.01(15) 8_575 . ?
N2 Pr1 N3 67.01(15) . . ?
N5 Pr1 N1 143.72(12) 8_575 . ?
N5 Pr1 N1 143.72(12) . . ?
N4 Pr1 N1 83.67(18) 8_575 . ?
N4 Pr1 N1 83.67(18) . . ?
N2 Pr1 N1 66.68(16) 8_575 . ?
N2 Pr1 N1 66.68(15) . . ?
N3 Pr1 N1 102.5(2) . . ?
C1 N1 C1 108.8(7) 8_575 . ?
C1 N1 Pr1 122.1(4) 8_575 . ?
C1 N1 Pr1 122.1(4) . . ?
C8 N2 C19 108.5(5) . . ?
C8 N2 Pr1 122.5(4) . . ?
C19 N2 Pr1 121.2(4) . . ?
C21 N3 C21 108.1(7) 8_575 . ?
C21 N3 Pr1 122.8(4) 8_575 . ?
C21 N3 Pr1 122.8(4) . . ?
C35 N4 C32 106.6(5) . . ?
C35 N4 Pr1 126.8(4) . . ?
C32 N4 Pr1 124.5(4) . . ?
C30 N5 C27 106.8(5) . . ?
C30 N5 Pr1 123.1(4) . . ?
C27 N5 Pr1 124.3(4) . . ?
C7 C1 N1 127.2(6) . . ?
C7 C1 C2 123.1(6) . . ?
N1 C1 C2 109.6(6) . . ?
C3 C2 C2 121.4(4) . 8_575 ?
C3 C2 C1 132.7(6) . . ?
C2 C2 C1 105.9(4) 8_575 . ?
C2 C3 C4 118.5(7) . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 C4 118.7(5) . 8_575 ?
C3 C4 C4 120.1(4) . 8_575 ?
C6 C5 C4 120.8(8) . . ?
C5 C6 C6 120.5(5) . 8_575 ?
C8 C7 C1 124.7(6) . . ?
C7 C8 N2 127.8(6) . . ?
C7 C8 C9 122.1(6) . . ?
N2 C8 C9 110.1(6) . . ?
C10 C9 C18 121.2(6) . . ?
C10 C9 C8 132.8(6) . . ?
C18 C9 C8 106.0(6) . . ?
C9 C10 C11 118.9(7) . . ?
C10 C11 C16 120.0(6) . . ?
C10 C11 C12 122.0(7) . . ?
C16 C11 C12 117.9(7) . . ?
C13 C12 C11 121.5(8) . . ?
C12 C13 C14 120.0(8) . . ?
C15 C14 C13 120.9(8) . . ?
C14 C15 C16 121.0(9) . . ?
C11 C16 C17 119.9(6) . . ?
C11 C16 C15 118.7(7) . . ?
C17 C16 C15 121.4(8) . . ?
C18 C17 C16 118.5(7) . . ?
C17 C18 C9 121.5(6) . . ?
C17 C18 C19 133.1(6) . . ?
C9 C18 C19 105.4(6) . . ?
C20 C19 N2 127.9(6) . . ?
C20 C19 C18 122.1(6) . . ?
N2 C19 C18 109.9(6) . . ?
C21 C20 C19 124.6(6) . . ?
C20 C21 N3 127.2(6) . . ?
C20 C21 C22 123.2(6) . . ?
N3 C21 C22 109.4(6) . . ?
C23 C22 C22 122.2(4) . 8_575 ?
C23 C22 C21 131.3(7) . . ?
C22 C22 C21 106.5(4) 8_575 . ?
C22 C23 C24 118.6(7) . . ?
C25 C24 C23 123.0(7) . . ?
C25 C24 C24 117.7(5) . 8_575 ?
C23 C24 C24 119.2(4) . 8_575 ?
C26 C25 C24 121.7(9) . . ?
C25 C26 C26 120.6(5) . 8_575 ?
N5 C27 C36 124.9(6) . . ?
N5 C27 C28 109.0(6) . . ?
C36 C27 C28 125.8(7) . . ?
C29 C28 C27 107.3(6) . . ?
C29 C28 C37 127.5(7) . . ?
C27 C28 C37 125.2(7) . . ?
C28 C29 C30 106.7(6) . . ?
C28 C29 C39 127.9(7) . . ?
C30 C29 C39 125.3(7) . . ?
N5 C30 C31 124.5(6) . . ?
N5 C30 C29 110.2(6) . . ?
C31 C30 C29 125.0(6) . . ?
C32 C31 C30 128.6(6) . . ?
N4 C32 C31 125.5(6) . . ?
N4 C32 C33 109.1(6) . . ?
C31 C32 C33 125.2(6) . . ?
C34 C33 C32 107.7(6) . . ?
C34 C33 C41 127.8(7) . . ?
C32 C33 C41 124.0(7) . . ?
C33 C34 C35 105.7(6) . . ?
C33 C34 C43 128.0(7) . . ?
C35 C34 C43 125.8(7) . . ?
N4 C35 C45 125.2(6) . . ?
N4 C35 C34 110.8(6) . . ?
C45 C35 C34 123.9(7) . . ?
C27 C36 C27 128.0(9) 8_575 . ?
C38 C37 C28 112.0(8) . . ?
C29 C39 C40 113.0(7) . . ?
C33 C41 C42 114.0(7) . . ?
C34 C43 C44 113.3(7) . . ?
C35 C45 C35 127.4(9) 8_575 . ?
C46 O1 C46 103(5) 8_575 . ?
O1 C46 C47 107(3) . . ?
C47 C47 C46 102.1(14) 8_575 . ?
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 N5 2.476(5) 8_575 ?
Pr1 N5 2.476(5) . ?
Pr1 N4 2.481(5) 8_575 ?
Pr1 N4 2.481(5) . ?
Pr1 N2 2.545(5) 8_575 ?
Pr1 N2 2.545(5) . ?
Pr1 N3 2.553(8) . ?
Pr1 N1 2.556(7) . ?
N1 C1 1.372(8) 8_575 ?
N1 C1 1.372(8) . ?
N2 C8 1.356(8) . ?
N2 C19 1.375(8) . ?
N3 C21 1.381(8) 8_575 ?
N3 C21 1.381(8) . ?
N4 C35 1.364(8) . ?
N4 C32 1.374(8) . ?
N5 C30 1.367(8) . ?
N5 C27 1.374(8) . ?
C1 C7 1.316(8) . ?
C1 C2 1.464(9) . ?
C2 C3 1.365(9) . ?
C2 C2 1.427(13) 8_575 ?
C3 C4 1.416(9) . ?
C4 C5 1.407(9) . ?
C4 C4 1.427(14) 8_575 ?
C5 C6 1.365(10) . ?
C6 C6 1.392(17) 8_575 ?
C7 C8 1.315(9) . ?
C8 C9 1.475(9) . ?
C9 C10 1.355(9) . ?
C9 C18 1.418(9) . ?
C10 C11 1.411(10) . ?
C11 C16 1.412(10) . ?
C11 C12 1.414(10) . ?
C12 C13 1.355(11) . ?
C13 C14 1.392(12) . ?
C14 C15 1.337(12) . ?
C15 C16 1.423(11) . ?
C16 C17 1.420(10) . ?
C17 C18 1.354(9) . ?
C18 C19 1.474(9) . ?
C19 C20 1.329(9) . ?
C20 C21 1.309(8) . ?
C21 C22 1.451(9) . ?
C22 C23 1.360(9) . ?
C22 C22 1.410(13) 8_575 ?
C23 C24 1.423(10) . ?
C24 C25 1.414(10) . ?
C24 C24 1.468(15) 8_575 ?
C25 C26 1.367(12) . ?
C26 C26 1.39(2) 8_575 ?
C27 C36 1.391(8) . ?
C27 C28 1.467(9) . ?
C28 C29 1.349(10) . ?
C28 C37 1.514(10) . ?
C29 C30 1.453(9) . ?
C29 C39 1.498(10) . ?
C30 C31 1.406(9) . ?
C31 C32 1.376(9) . ?
C32 C33 1.445(9) . ?
C33 C34 1.364(10) . ?
C33 C41 1.502(10) . ?
C34 C35 1.444(9) . ?
C34 C43 1.496(10) . ?
C35 C45 1.404(8) . ?
C36 C27 1.391(8) 8_575 ?
C37 C38 1.508(14) . ?
C39 C40 1.520(12) . ?
C41 C42 1.524(12) . ?
C43 C44 1.519(12) . ?
C45 C35 1.404(8) 8_575 ?
O1 C46 1.398(10) 8_575 ?
O1 C46 1.398(10) . ?
C46 C47 1.542(10) . ?
C47 C47 1.537(10) 8_575 ?
