#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:57:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180365 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203435.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_7203435
loop_
_publ_author_name
'Baca, Svetlana G.'
'Adams, Harry'
'Ward, Michael D.'
_publ_section_title
;
 Three-component coordination networks based on [Ru(phen)(CN)4]2?
 anions, lanthanide(iii) cations and ancillary oligopyridine ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              635
_journal_paper_doi               10.1039/b605990m
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C78 H82 N24 O18 Pr2 Ru3'
_chemical_formula_weight         2228.71
_chemical_name_systematic
;
?
;
_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                   10.956(2)
_cell_length_b                   27.560(6)
_cell_length_c                   31.900(6)
_cell_measurement_temperature    150(2)
_cell_volume                     9632(3)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            195548
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.439(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         22254
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0494
_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)+(0.0813P)²+27.0584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                19108
_reflns_number_total             22254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605990m.txt
_cod_data_source_block           imw538m
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7203435
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_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 0.13963(3) 0.670399(11) 0.507068(12) 0.02407(8) Uani 1 1 d . . .
Pr2 Pr 0.40047(3) 0.330705(12) 0.500153(16) 0.03751(12) Uani 1 1 d . . .
Ru1 Ru 0.12415(5) 0.861409(17) 0.471268(19) 0.02745(12) Uani 1 1 d . . .
Ru2 Ru 0.41566(4) 0.133069(17) 0.525718(18) 0.02434(12) Uani 1 1 d . A .
Ru3 Ru 0.20264(8) 0.23825(3) 0.24935(2) 0.0551(2) Uani 1 1 d . . .
C1 C 0.1175(7) 0.7921(3) 0.3923(3) 0.0413(18) Uani 1 1 d . . .
H1 H 0.1070 0.7667 0.4111 0.050 Uiso 1 1 calc R . .
C2 C 0.1160(9) 0.7821(4) 0.3499(3) 0.056(2) Uani 1 1 d . . .
H2 H 0.1023 0.7505 0.3407 0.067 Uiso 1 1 calc R . .
C3 C 0.1344(11) 0.8179(5) 0.3215(3) 0.074(3) Uani 1 1 d . . .
H3 H 0.1341 0.8109 0.2929 0.089 Uiso 1 1 calc R . .
C4 C 0.1545(10) 0.8673(5) 0.3358(3) 0.072(3) Uani 1 1 d . . .
C5 C 0.1752(13) 0.9097(6) 0.3097(4) 0.091(5) Uani 1 1 d . . .
H5 H 0.1727 0.9054 0.2808 0.109 Uiso 1 1 calc R . .
C6 C 0.1961(13) 0.9518(5) 0.3233(4) 0.090(5) Uani 1 1 d . . .
H6 H 0.2153 0.9764 0.3045 0.108 Uiso 1 1 calc R . .
C7 C 0.1904(10) 0.9630(4) 0.3700(4) 0.077(4) Uani 1 1 d . . .
C8 C 0.2068(10) 1.0080(4) 0.3872(4) 0.083(4) Uani 1 1 d . . .
H8 H 0.2205 1.0349 0.3703 0.100 Uiso 1 1 calc R . .
C9 C 0.2028(9) 1.0124(3) 0.4297(4) 0.071(4) Uani 1 1 d . . .
H9 H 0.2141 1.0427 0.4420 0.086 Uiso 1 1 calc R . .
C10 C 0.1816(7) 0.9715(3) 0.4548(4) 0.052(3) Uani 1 1 d . . .
H10 H 0.1791 0.9755 0.4837 0.063 Uiso 1 1 calc R . .
C11 C 0.1685(7) 0.9222(3) 0.3967(3) 0.049(2) Uani 1 1 d . . .
C12 C 0.1518(8) 0.8747(3) 0.3798(3) 0.049(2) Uani 1 1 d . . .
C13 C 0.0851(6) 0.7967(2) 0.4936(2) 0.0251(13) Uani 1 1 d . . .
C14 C -0.0606(6) 0.8707(2) 0.4667(2) 0.0296(15) Uani 1 1 d . . .
C15 C 0.3056(6) 0.8492(2) 0.4802(2) 0.0251(14) Uani 1 1 d . . .
C16 C 0.1140(6) 0.8876(2) 0.5298(3) 0.0303(15) Uani 1 1 d . . .
C17 C 0.0602(8) 0.7196(4) 0.6041(3) 0.050(2) Uani 1 1 d . . .
H17 H 0.0877 0.7464 0.5891 0.060 Uiso 1 1 calc R . .
C18 C 0.0111(12) 0.7285(6) 0.6433(3) 0.081(4) Uani 1 1 d . . .
H18 H 0.0076 0.7593 0.6553 0.097 Uiso 1 1 calc R . .
C19 C -0.0352(16) 0.6845(9) 0.6644(5) 0.133(8) Uani 1 1 d . . .
H19 H -0.0731 0.6868 0.6904 0.160 Uiso 1 1 calc R . .
C20 C -0.0213(12) 0.6385(7) 0.6447(4) 0.100(5) Uani 1 1 d . . .
H20 H -0.0496 0.6107 0.6580 0.120 Uiso 1 1 calc R . .
C21 C 0.0328(8) 0.6351(4) 0.6069(3) 0.058(3) Uani 1 1 d . . .
C22 C 0.0523(8) 0.5882(4) 0.5876(4) 0.066(3) Uani 1 1 d . . .
C23 C 0.0322(12) 0.5447(5) 0.6100(4) 0.090(5) Uani 1 1 d . . .
H23 H 0.0086 0.5462 0.6380 0.108 Uiso 1 1 calc R . .
C24 C 0.0465(15) 0.5017(5) 0.5920(6) 0.117(7) Uani 1 1 d . . .
H24 H 0.0310 0.4734 0.6069 0.141 Uiso 1 1 calc R . .
C25 C 0.0842(13) 0.4995(4) 0.5511(6) 0.111(7) Uani 1 1 d . . .
H25 H 0.0956 0.4694 0.5384 0.133 Uiso 1 1 calc R . .
C26 C 0.1068(8) 0.5438(3) 0.5271(4) 0.063(3) Uani 1 1 d . . .
C27 C 0.1495(8) 0.5447(3) 0.4842(4) 0.060(3) Uani 1 1 d . . .
C28 C 0.1727(10) 0.5005(3) 0.4619(6) 0.086(5) Uani 1 1 d . . .
H28 H 0.1601 0.4709 0.4751 0.104 Uiso 1 1 calc R . .
C29 C 0.2131(14) 0.5016(5) 0.4213(7) 0.134(9) Uani 1 1 d . . .
H29 H 0.2272 0.4731 0.4064 0.160 Uiso 1 1 calc R . .
C30 C 0.2323(13) 0.5465(5) 0.4032(5) 0.092(5) Uani 1 1 d . . .
H30 H 0.2611 0.5491 0.3759 0.111 Uiso 1 1 calc R . .
C31 C 0.2073(11) 0.5879(4) 0.4270(4) 0.071(3) Uani 1 1 d . . .
H31 H 0.2183 0.6179 0.4143 0.085 Uiso 1 1 calc R . .
C32 C 0.3943(8) 0.1855(3) 0.6128(3) 0.051(2) Uani 1 1 d . A .
H32 H 0.3969 0.2142 0.5975 0.062 Uiso 1 1 calc R . .
C33 C 0.3889(10) 0.1886(4) 0.6553(4) 0.066(3) Uani 1 1 d . . .
H33 H 0.3886 0.2187 0.6685 0.079 Uiso 1 1 calc R . .
C34 C 0.3839(10) 0.1474(6) 0.6780(4) 0.085(4) Uani 1 1 d . . .
H34 H 0.3823 0.1493 0.7071 0.102 Uiso 1 1 calc R . .
C35 C 0.3809(10) 0.0995(4) 0.6579(3) 0.061(3) Uani 1 1 d . . .
C36 C 0.3714(12) 0.0560(5) 0.6792(3) 0.074(3) Uani 1 1 d . . .
H36 H 0.3643 0.0557 0.7083 0.089 Uiso 1 1 calc R . .
C37 C 0.3724(10) 0.0123(5) 0.6568(3) 0.075(4) Uani 1 1 d . . .
H37 H 0.3712 -0.0168 0.6714 0.090 Uiso 1 1 calc R . .
C38 C 0.3751(8) 0.0113(3) 0.6117(3) 0.049(2) Uani 1 1 d . . .
C39 C 0.3677(8) -0.0309(3) 0.5878(3) 0.049(2) Uani 1 1 d . . .
H39 H 0.3630 -0.0611 0.6006 0.059 Uiso 1 1 calc R . .
C40 C 0.3678(8) -0.0269(3) 0.5460(3) 0.048(2) Uani 1 1 d . . .
H40 H 0.3624 -0.0547 0.5296 0.058 Uiso 1 1 calc R . .
C41 C 0.3759(7) 0.0195(2) 0.5263(3) 0.0373(17) Uani 1 1 d . A .
H41 H 0.3751 0.0210 0.4971 0.045 Uiso 1 1 calc R . .
C42 C 0.3812(7) 0.0576(3) 0.5910(2) 0.0352(16) Uani 1 1 d . A .
C43 C 0.3853(7) 0.1013(3) 0.6137(3) 0.0435(19) Uani 1 1 d . A .
C44 C 0.4505(6) 0.2012(2) 0.5138(3) 0.0345(17) Uani 1 1 d . . .
C45 C 0.2327(6) 0.1475(2) 0.5145(2) 0.0296(15) Uani 1 1 d . . .
C46 C 0.6005(6) 0.12558(19) 0.5308(2) 0.0233(13) Uani 1 1 d . . .
C47 C 0.4327(7) 0.1178(2) 0.4650(3) 0.0350(16) Uani 1 1 d . . .
C48 C 0.3945(10) 0.4270(3) 0.5728(3) 0.062(3) Uani 1 1 d . . .
H48 H 0.3881 0.4006 0.5908 0.074 Uiso 1 1 calc R A .
C49 C 0.3780(11) 0.4733(4) 0.5892(3) 0.064(3) Uani 1 1 d . A .
H49 H 0.3608 0.4772 0.6175 0.077 Uiso 1 1 calc R . .
C50 C 0.3870(9) 0.5122(3) 0.5642(3) 0.056(2) Uani 1 1 d . . .
H50 H 0.3743 0.5432 0.5748 0.067 Uiso 1 1 calc R A .
C51 C 0.4157(7) 0.5053(2) 0.5220(3) 0.0381(18) Uani 1 1 d . A .
H51 H 0.4220 0.5319 0.5043 0.046 Uiso 1 1 calc R . .
C52 C 0.4356(6) 0.4576(2) 0.5058(3) 0.0313(15) Uani 1 1 d . . .
C53 C 0.4731(6) 0.4476(2) 0.4628(3) 0.0340(16) Uani 1 1 d . A .
C54 C 0.5170(8) 0.4851(3) 0.4364(3) 0.0428(19) Uani 1 1 d . . .
H54 H 0.5194 0.5168 0.4464 0.051 Uiso 1 1 calc R A .
C55 C 0.5551(9) 0.4756(3) 0.3975(3) 0.052(2) Uani 1 1 d . A .
H55 H 0.5831 0.5005 0.3804 0.062 Uiso 1 1 calc R . .
C56 C 0.5524(9) 0.4274(4) 0.3826(3) 0.054(2) Uani 1 1 d . . .
H56 H 0.5778 0.4198 0.3555 0.065 Uiso 1 1 calc R A .
C57 C 0.5098(7) 0.3912(3) 0.4100(3) 0.0421(19) Uani 1 1 d . A .
C58 C 0.5080(8) 0.3385(3) 0.3966(3) 0.049(2) Uani 1 1 d . . .
C59 C 0.5587(13) 0.3239(5) 0.3593(4) 0.091(4) Uani 1 1 d . A .
H59 H 0.5960 0.3456 0.3410 0.109 Uiso 1 1 calc R . .
C60 C 0.5505(16) 0.2727(7) 0.3501(6) 0.116(7) Uani 1 1 d . . .
H60 H 0.5872 0.2607 0.3260 0.139 Uiso 1 1 calc R A .
C61 C 0.4946(19) 0.2435(6) 0.3742(6) 0.115(7) Uani 1 1 d . A .
H61 H 0.4823 0.2114 0.3663 0.138 Uiso 1 1 calc R . .
C62 C 0.4541(13) 0.2598(4) 0.4107(4) 0.081(4) Uani 1 1 d . . .
H62 H 0.4230 0.2370 0.4293 0.097 Uiso 1 1 calc R A .
C63 C 0.2037(11) 0.2887(6) 0.3373(3) 0.091(5) Uani 1 1 d . . .
H63 H 0.2078 0.2583 0.3498 0.110 Uiso 1 1 calc R . .
C64 C 0.2007(11) 0.3343(9) 0.3628(4) 0.127(9) Uani 1 1 d . . .
H64 H 0.2110 0.3313 0.3916 0.152 Uiso 1 1 calc R . .
C65 C 0.1861(14) 0.3737(8) 0.3491(7) 0.144(11) Uani 1 1 d . . .
H65 H 0.1775 0.3999 0.3673 0.173 Uiso 1 1 calc R . .
C66 C 0.1815(12) 0.3820(6) 0.3027(4) 0.083(4) Uani 1 1 d . . .
C67 C 0.1719(16) 0.4269(7) 0.2850(6) 0.119(7) Uani 1 1 d . . .
H67 H 0.1728 0.4540 0.3024 0.143 Uiso 1 1 calc R . .
C68 C 0.1612(16) 0.4337(5) 0.2433(8) 0.139(9) Uani 1 1 d . . .
H68 H 0.1476 0.4648 0.2330 0.167 Uiso 1 1 calc R . .
C69 C 0.1710(11) 0.3919(6) 0.2131(5) 0.095(5) Uani 1 1 d . . .
C70 C 0.1658(11) 0.3921(5) 0.1681(5) 0.080(4) Uani 1 1 d . . .
H70 H 0.1555 0.4209 0.1534 0.096 Uiso 1 1 calc R . .
C71 C 0.1762(9) 0.3494(5) 0.1477(4) 0.070(3) Uani 1 1 d . . .
H71 H 0.1753 0.3493 0.1186 0.084 Uiso 1 1 calc R . .
C72 C 0.1882(8) 0.3062(4) 0.1688(3) 0.055(2) Uani 1 1 d . . .
H72 H 0.1950 0.2781 0.1529 0.066 Uiso 1 1 calc R . .
C73 C 0.1826(9) 0.3436(4) 0.2345(4) 0.064(3) Uani 1 1 d . . .
C74 C 0.1879(9) 0.3387(5) 0.2797(3) 0.071(4) Uani 1 1 d . . .
C75 C 0.3888(9) 0.2381(4) 0.2478(3) 0.058(3) Uani 1 1 d . . .
C76 C 0.2119(12) 0.1862(6) 0.2908(3) 0.084(4) Uani 1 1 d . . .
C77 C 0.2023(10) 0.1930(4) 0.2016(3) 0.064(3) Uani 1 1 d . . .
C78 C 0.0203(12) 0.2350(5) 0.2523(3) 0.072(3) Uani 1 1 d . . .
N1 N 0.1650(5) 0.9276(2) 0.4391(2) 0.0394(16) Uani 1 1 d . . .
N2 N 0.1336(5) 0.8377(2) 0.4077(2) 0.0366(14) Uani 1 1 d . . .
N3 N 0.1075(7) 0.9005(2) 0.5645(2) 0.0448(17) Uani 1 1 d . . .
N4 N 0.0576(5) 0.75763(19) 0.50569(19) 0.0285(12) Uani 1 1 d . . .
N5 N 0.1691(7) 0.5873(2) 0.4664(3) 0.0498(19) Uani 1 1 d . . .
N6 N 0.0877(6) 0.5869(3) 0.5468(3) 0.052(2) Uani 1 1 d . . .
N7 N 0.0723(6) 0.6754(3) 0.5853(2) 0.0430(16) Uani 1 1 d . . .
N8 N -0.1648(5) 0.87150(19) 0.4665(2) 0.0337(14) Uani 1 1 d . . .
N9 N 0.3960(6) 0.1435(2) 0.5916(2) 0.0383(15) Uani 1 1 d . . .
N10 N 0.4388(8) 0.1109(3) 0.4292(2) 0.052(2) Uani 1 1 d . A .
N11 N 0.4722(6) 0.2422(2) 0.5073(3) 0.0499(19) Uani 1 1 d . A .
N12 N 0.3848(5) 0.0607(2) 0.54775(19) 0.0287(12) Uani 1 1 d . . .
N13 N 0.4683(6) 0.4013(2) 0.4490(2) 0.0355(14) Uani 1 1 d . A .
N14 N 0.4196(7) 0.4185(2) 0.5318(2) 0.0454(17) Uani 1 1 d . A .
N15 N 0.4539(7) 0.3069(2) 0.4232(3) 0.052(2) Uani 1 1 d . A .
N16 N 0.7074(5) 0.12643(19) 0.5301(2) 0.0292(12) Uani 1 1 d . . .
N17 N 0.2002(8) 0.2940(4) 0.2951(2) 0.062(2) Uani 1 1 d . . .
N18 N 0.1909(7) 0.3013(3) 0.2122(2) 0.056(2) Uani 1 1 d . . .
N19 N 0.4951(9) 0.2349(5) 0.2476(3) 0.089(4) Uani 1 1 d . . .
N20 N -0.0896(10) 0.2346(4) 0.2554(3) 0.079(3) Uani 1 1 d . . .
N21 N 0.4095(5) 0.84286(19) 0.48703(19) 0.0308(13) Uani 1 1 d . . .
N22 N 0.2072(11) 0.1679(4) 0.1716(3) 0.087(3) Uani 1 1 d . . .
N23 N 0.2176(13) 0.1531(6) 0.3153(4) 0.128(6) Uani 1 1 d . . .
N24 N 0.1349(5) 0.1588(2) 0.5064(2) 0.0356(13) Uani 1 1 d . . .
O1 O 0.0386(5) 0.67875(19) 0.43585(17) 0.0381(12) Uani 1 1 d . . .
O2 O 0.2958(5) 0.7048(2) 0.45539(18) 0.0446(13) Uani 1 1 d . . .
O3 O 0.2916(5) 0.72909(17) 0.54441(18) 0.0381(12) Uani 1 1 d . . .
O4 O 0.2258(11) 0.3415(4) 0.5603(4) 0.042(3) Uiso 0.505(6) 1 d PU A 1
O4' O 0.2350(15) 0.3159(6) 0.5501(5) 0.069(4) Uiso 0.495(6) 1 d PU A 2
O5 O 0.4898(6) 0.3194(2) 0.5722(2) 0.0566(17) Uani 1 1 d . A .
O6 O 0.2324(9) 0.2689(3) 0.4884(3) 0.0272(19) Uiso 0.505(6) 1 d PU A 1
O6' O 0.2355(12) 0.2723(4) 0.4601(4) 0.047(3) Uiso 0.495(6) 1 d PU A 2
O7 O 0.2144(6) 0.18182(18) 0.08313(17) 0.0402(13) Uani 1 1 d . . .
O8 O 0.4361(11) 0.1015(3) 0.3420(2) 0.097(3) Uani 1 1 d . . .
O9 O 0.0398(10) 0.6419(5) 0.3567(3) 0.119(4) Uani 1 1 d . . .
O10 O 0.7086(15) 0.3395(6) 0.6020(5) 0.064(3) Uiso 0.505(6) 1 d PU A 1
O10' O 0.7386(14) 0.3182(5) 0.5917(5) 0.057(3) Uiso 0.495(6) 1 d PU A 2
O11 O 0.3845(16) 0.9125(7) 0.2220(5) 0.075(3) Uiso 0.505(6) 1 d PU A 1
O11' O 0.3948(16) 0.8852(6) 0.2280(5) 0.073(3) Uiso 0.495(6) 1 d PU A 2
O12 O 0.6861(15) 0.2961(6) 0.2616(4) 0.168(6) Uani 1 1 d . . .
O13 O 0.748(2) 0.0360(8) 0.3102(7) 0.118(7) Uiso 0.505(6) 1 d P A 1
O13' O 0.5110(13) 0.0162(5) 0.3033(4) 0.059(4) Uiso 0.495(6) 1 d P A 2
O14 O 0.149(2) 0.0550(6) 0.2545(7) 0.243(10) Uani 1 1 d . . .
O15 O 0.4286(17) 0.6696(6) 0.3960(5) 0.078(3) Uiso 0.505(6) 1 d PU A 1
O15' O 0.3315(16) 0.6763(6) 0.3746(5) 0.076(3) Uiso 0.495(6) 1 d PU A 2
O16 O 0.4326(15) 0.6537(5) 0.3095(5) 0.069(4) Uiso 0.505(6) 1 d P A 1
O16' O 0.2836(17) 0.6894(6) 0.2875(5) 0.080(5) Uiso 0.495(6) 1 d P A 2
O17 O 0.6355(16) 0.5868(6) 0.3444(5) 0.075(3) Uiso 0.505(6) 1 d PU A 1
O17' O 0.5508(17) 0.6152(6) 0.3578(5) 0.078(3) Uiso 0.495(6) 1 d PU A 2
O18 O 0.3782(19) 0.0027(8) 0.2320(4) 0.221(9) Uani 1 1 d . . .
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'
Ru Ru -1.2594 0.8363 '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
_geom_angle_publ_flag
O1 Pr1 N21 69.43(18) . 4_466 ?
O1 Pr1 O2 71.41(18) . . ?
N21 Pr1 O2 139.53(19) 4_466 . ?
O1 Pr1 N4 75.35(18) . . ?
N21 Pr1 N4 77.87(17) 4_466 . ?
O2 Pr1 N4 82.87(19) . . ?
O1 Pr1 N8 134.1(2) . 4_566 ?
N21 Pr1 N8 137.12(18) 4_466 4_566 ?
O2 Pr1 N8 79.7(2) . 4_566 ?
N4 Pr1 N8 135.78(18) . 4_566 ?
O1 Pr1 N7 136.83(19) . . ?
N21 Pr1 N7 70.0(2) 4_466 . ?
O2 Pr1 N7 141.9(2) . . ?
N4 Pr1 N7 82.4(2) . . ?
N8 Pr1 N7 86.9(2) 4_566 . ?
O1 Pr1 O3 129.11(17) . . ?
N21 Pr1 O3 133.22(17) 4_466 . ?
O2 Pr1 O3 68.75(18) . . ?
N4 Pr1 O3 69.54(17) . . ?
N8 Pr1 O3 66.29(17) 4_566 . ?
N7 Pr1 O3 73.2(2) . . ?
O1 Pr1 N5 72.1(2) . . ?
N21 Pr1 N5 91.9(2) 4_466 . ?
O2 Pr1 N5 85.6(2) . . ?
N4 Pr1 N5 147.5(2) . . ?
N8 Pr1 N5 70.8(2) 4_566 . ?
N7 Pr1 N5 123.3(2) . . ?
O3 Pr1 N5 132.9(2) . . ?
O1 Pr1 N6 114.1(2) . . ?
N21 Pr1 N6 68.53(19) 4_466 . ?
O2 Pr1 N6 139.7(2) . . ?
N4 Pr1 N6 137.4(2) . . ?
N8 Pr1 N6 68.77(19) 4_566 . ?
N7 Pr1 N6 62.2(3) . . ?
O3 Pr1 N6 116.8(2) . . ?
N5 Pr1 N6 61.1(3) . . ?
O4' Pr2 O5 70.9(4) . . ?
O4' Pr2 O6 56.4(5) . . ?
O5 Pr2 O6 109.5(3) . . ?
O4' Pr2 N11 90.6(4) . . ?
O5 Pr2 N11 71.5(2) . . ?
O6 Pr2 N11 66.3(2) . . ?
O4' Pr2 N24 143.6(4) . 4_556 ?
O5 Pr2 N24 72.7(2) . 4_556 ?
O6 Pr2 N24 141.5(2) . 4_556 ?
N11 Pr2 N24 79.11(19) . 4_556 ?
O4' Pr2 N16 73.4(4) . 4_456 ?
O5 Pr2 N16 135.1(2) . 4_456 ?
O6 Pr2 N16 70.2(2) . 4_456 ?
N11 Pr2 N16 135.23(19) . 4_456 ?
N24 Pr2 N16 136.28(19) 4_556 4_456 ?
O4' Pr2 N15 137.5(4) . . ?
O5 Pr2 N15 137.8(2) . . ?
O6 Pr2 N15 81.7(3) . . ?
N11 Pr2 N15 77.1(3) . . ?
N24 Pr2 N15 74.3(2) 4_556 . ?
N16 Pr2 N15 87.0(2) 4_456 . ?
O4' Pr2 N14 87.8(4) . . ?
O5 Pr2 N14 74.5(2) . . ?
O6 Pr2 N14 137.1(3) . . ?
N11 Pr2 N14 144.5(2) . . ?
N24 Pr2 N14 81.3(2) 4_556 . ?
N16 Pr2 N14 77.8(2) 4_456 . ?
N15 Pr2 N14 125.1(2) . . ?
O4' Pr2 N13 137.0(4) . . ?
O5 Pr2 N13 123.0(2) . . ?
O6 Pr2 N13 127.3(3) . . ?
N11 Pr2 N13 131.8(2) . . ?
N24 Pr2 N13 65.77(19) 4_556 . ?
N16 Pr2 N13 70.52(18) 4_456 . ?
N15 Pr2 N13 62.7(2) . . ?
N14 Pr2 N13 62.5(2) . . ?
O4' Pr2 O4 16.3(4) . . ?
O5 Pr2 O4 69.1(3) . . ?
O6 Pr2 O4 70.6(3) . . ?
N11 Pr2 O4 104.8(3) . . ?
N24 Pr2 O4 137.7(3) 4_556 . ?
N16 Pr2 O4 69.0(3) 4_456 . ?
N15 Pr2 O4 148.0(3) . . ?
N14 Pr2 O4 71.7(3) . . ?
N13 Pr2 O4 123.5(3) . . ?
O4' Pr2 O6' 73.5(5) . . ?
O5 Pr2 O6' 127.6(3) . . ?
O6 Pr2 O6' 19.4(3) . . ?
N11 Pr2 O6' 71.7(3) . . ?
N24 Pr2 O6' 133.0(3) 4_556 . ?
N16 Pr2 O6' 63.8(3) 4_456 . ?
N15 Pr2 O6' 64.0(3) . . ?
N14 Pr2 O6' 140.6(3) . . ?
N13 Pr2 O6' 109.3(3) . . ?
O4 Pr2 O6' 85.9(4) . . ?
C13 Ru1 C16 88.7(3) . . ?
C13 Ru1 C15 90.7(2) . . ?
C16 Ru1 C15 89.0(3) . . ?
C13 Ru1 C14 85.6(2) . . ?
C16 Ru1 C14 88.1(3) . . ?
C15 Ru1 C14 175.3(3) . . ?
C13 Ru1 N2 94.4(3) . . ?
C16 Ru1 N2 176.7(2) . . ?
C15 Ru1 N2 92.0(3) . . ?
C14 Ru1 N2 91.1(3) . . ?
C13 Ru1 N1 172.5(3) . . ?
C16 Ru1 N1 98.8(3) . . ?
C15 Ru1 N1 90.2(2) . . ?
C14 Ru1 N1 93.8(2) . . ?
N2 Ru1 N1 78.2(3) . . ?
C44 Ru2 C47 89.7(3) . . ?
C44 Ru2 C46 85.3(3) . . ?
C47 Ru2 C46 87.9(3) . . ?
C44 Ru2 C45 88.3(3) . . ?
C47 Ru2 C45 87.9(3) . . ?
C46 Ru2 C45 172.4(3) . . ?
C44 Ru2 N9 94.7(3) . . ?
C47 Ru2 N9 175.5(3) . . ?
C46 Ru2 N9 92.0(3) . . ?
C45 Ru2 N9 92.6(3) . . ?
C44 Ru2 N12 171.9(3) . . ?
C47 Ru2 N12 97.9(3) . . ?
C46 Ru2 N12 92.1(2) . . ?
C45 Ru2 N12 94.7(2) . . ?
N9 Ru2 N12 77.6(2) . . ?
C76 Ru3 C77 93.3(5) . . ?
C76 Ru3 C78 89.2(5) . . ?
C77 Ru3 C78 90.4(4) . . ?
C76 Ru3 C75 87.9(5) . . ?
C77 Ru3 C75 88.9(4) . . ?
C78 Ru3 C75 177.0(5) . . ?
C76 Ru3 N18 171.6(4) . . ?
C77 Ru3 N18 95.1(4) . . ?
C78 Ru3 N18 90.2(4) . . ?
C75 Ru3 N18 92.8(4) . . ?
C76 Ru3 N17 93.8(5) . . ?
C77 Ru3 N17 172.8(4) . . ?
C78 Ru3 N17 89.3(4) . . ?
C75 Ru3 N17 91.8(4) . . ?
N18 Ru3 N17 77.8(3) . . ?
N2 C1 C2 122.7(8) . . ?
N2 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 120.5(10) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.6(10) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C12 C4 C5 117.1(12) . . ?
C12 C4 C3 116.4(9) . . ?
C5 C4 C3 126.5(11) . . ?
C6 C5 C4 124.9(12) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C5 C6 C7 121.0(10) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C11 119.7(11) . . ?
C8 C7 C6 124.9(10) . . ?
C11 C7 C6 115.4(11) . . ?
C9 C8 C7 118.6(9) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.1(11) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N1 C10 C9 122.8(11) . . ?
N1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N1 C11 C12 118.2(7) . . ?
N1 C11 C7 120.6(9) . . ?
C12 C11 C7 121.2(10) . . ?
N2 C12 C4 122.6(9) . . ?
N2 C12 C11 117.2(8) . . ?
C4 C12 C11 120.2(8) . . ?
N4 C13 Ru1 177.1(6) . . ?
N8 C14 Ru1 172.9(6) . . ?
N21 C15 Ru1 177.2(7) . . ?
N3 C16 Ru1 176.8(6) . . ?
N7 C17 C18 126.4(10) . . ?
N7 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
C17 C18 C19 113.6(14) . . ?
C17 C18 H18 123.2 . . ?
C19 C18 H18 123.2 . . ?
C20 C19 C18 119.5(12) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.4(14) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 N7 122.0(13) . . ?
C20 C21 C22 120.5(12) . . ?
N7 C21 C22 117.5(9) . . ?
N6 C22 C23 120.4(12) . . ?
N6 C22 C21 118.2(8) . . ?
C23 C22 C21 121.4(12) . . ?
C24 C23 C22 121.4(14) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.2(11) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.8(14) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N6 C26 C27 118.1(7) . . ?
N6 C26 C25 117.5(13) . . ?
C27 C26 C25 124.4(11) . . ?
N5 C27 C28 121.0(12) . . ?
N5 C27 C26 118.3(8) . . ?
C28 C27 C26 120.7(10) . . ?
C29 C28 C27 120.5(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 117.6(11) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C29 C30 C31 118.3(16) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N5 C31 C30 124.7(13) . . ?
N5 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
N9 C32 C33 123.9(10) . . ?
N9 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C34 C33 C32 118.9(10) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 121.6(10) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C43 121.7(10) . . ?
C36 C35 C34 124.6(10) . . ?
C43 C35 C34 113.7(11) . . ?
C35 C36 C37 119.6(10) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 121.9(10) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 124.2(9) . . ?
C39 C38 C42 119.5(8) . . ?
C37 C38 C42 116.3(9) . . ?
C40 C39 C38 118.5(7) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.8(8) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
N12 C41 C40 122.8(8) . . ?
N12 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
N12 C42 C43 117.3(7) . . ?
N12 C42 C38 121.0(7) . . ?
C43 C42 C38 121.7(8) . . ?
N9 C43 C42 117.9(7) . . ?
N9 C43 C35 123.3(8) . . ?
C42 C43 C35 118.8(8) . . ?
N11 C44 Ru2 178.8(8) . . ?
N24 C45 Ru2 174.3(6) . . ?
N16 C46 Ru2 171.0(6) . . ?
N10 C47 Ru2 176.5(7) . . ?
N14 C48 C49 123.2(8) . . ?
N14 C48 H48 118.4 . . ?
C49 C48 H48 118.4 . . ?
C50 C49 C48 120.0(9) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 118.8(8) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C52 120.6(7) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
N14 C52 C51 119.1(7) . . ?
N14 C52 C53 117.2(6) . . ?
C51 C52 C53 123.8(6) . . ?
N13 C53 C54 120.6(8) . . ?
N13 C53 C52 118.3(6) . . ?
C54 C53 C52 121.1(7) . . ?
C55 C54 C53 120.9(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.5(8) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 117.6(9) . . ?
C57 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
N13 C57 C56 122.6(8) . . ?
N13 C57 C58 116.9(8) . . ?
C56 C57 C58 120.5(8) . . ?
N15 C58 C59 122.0(10) . . ?
N15 C58 C57 116.5(8) . . ?
C59 C58 C57 121.5(11) . . ?
C58 C59 C60 115.9(15) . . ?
C58 C59 H59 122.0 . . ?
C60 C59 H59 122.0 . . ?
C61 C60 C59 121.8(16) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C60 C61 C62 118.6(14) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C61 C62 N15 125.7(14) . . ?
C61 C62 H62 117.2 . . ?
N15 C62 H62 117.2 . . ?
N17 C63 C64 116.7(15) . . ?
N17 C63 H63 121.6 . . ?
C64 C63 H63 121.6 . . ?
C65 C64 C63 125.0(16) . . ?
C65 C64 H64 117.5 . . ?
C63 C64 H64 117.5 . . ?
C64 C65 C66 120.6(14) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C74 123.9(14) . . ?
C67 C66 C65 123.4(14) . . ?
C74 C66 C65 112.6(15) . . ?
C68 C67 C66 122.8(14) . . ?
C68 C67 H67 118.6 . . ?
C66 C67 H67 118.6 . . ?
C67 C68 C69 121.2(17) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C73 117.6(13) . . ?
C70 C69 C68 129.3(17) . . ?
C73 C69 C68 113.1(15) . . ?
C71 C70 C69 118.4(13) . . ?
C71 C70 H70 120.8 . . ?
C69 C70 H70 120.8 . . ?
C70 C71 C72 121.8(11) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 N18 125.0(10) . . ?
C71 C72 H72 117.5 . . ?
N18 C72 H72 117.5 . . ?
N18 C73 C74 115.8(11) . . ?
N18 C73 C69 121.5(11) . . ?
C74 C73 C69 122.7(11) . . ?
N17 C74 C66 126.8(11) . . ?
N17 C74 C73 117.2(9) . . ?
C66 C74 C73 116.0(13) . . ?
N19 C75 Ru3 175.6(12) . . ?
N23 C76 Ru3 177.9(13) . . ?
N22 C77 Ru3 175.6(11) . . ?
N20 C78 Ru3 177.2(11) . . ?
C10 N1 C11 118.3(7) . . ?
C10 N1 Ru1 128.8(7) . . ?
C11 N1 Ru1 112.9(5) . . ?
C1 N2 C12 118.2(7) . . ?
C1 N2 Ru1 128.3(5) . . ?
C12 N2 Ru1 113.4(6) . . ?
C13 N4 Pr1 140.2(5) . . ?
C27 N5 C31 117.9(9) . . ?
C27 N5 Pr1 122.5(7) . . ?
C31 N5 Pr1 119.6(6) . . ?
C22 N6 C26 120.7(8) . . ?
C22 N6 Pr1 119.3(6) . . ?
C26 N6 Pr1 119.8(7) . . ?
C17 N7 C21 118.0(8) . . ?
C17 N7 Pr1 119.7(5) . . ?
C21 N7 Pr1 121.7(7) . . ?
C14 N8 Pr1 145.2(5) . 4_466 ?
C32 N9 C43 118.4(8) . . ?
C32 N9 Ru2 127.9(7) . . ?
C43 N9 Ru2 113.7(5) . . ?
C44 N11 Pr2 150.1(6) . . ?
C41 N12 C42 117.3(6) . . ?
C41 N12 Ru2 129.6(5) . . ?
C42 N12 Ru2 113.0(4) . . ?
C53 N13 C57 118.7(7) . . ?
C53 N13 Pr2 120.3(5) . . ?
C57 N13 Pr2 120.7(5) . . ?
C48 N14 C52 118.2(7) . . ?
C48 N14 Pr2 120.8(5) . . ?
C52 N14 Pr2 120.1(5) . . ?
C58 N15 C62 115.5(10) . . ?
C58 N15 Pr2 121.8(5) . . ?
C62 N15 Pr2 121.2(8) . . ?
C46 N16 Pr2 145.8(5) . 4_556 ?
C74 N17 C63 117.9(11) . . ?
C74 N17 Ru3 114.7(6) . . ?
C63 N17 Ru3 127.3(10) . . ?
C73 N18 C72 115.7(10) . . ?
C73 N18 Ru3 114.4(7) . . ?
C72 N18 Ru3 129.8(7) . . ?
C15 N21 Pr1 173.5(6) . 4_566 ?
C45 N24 Pr2 167.3(6) . 4_456 ?
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 O1 2.537(5) . ?
Pr1 N21 2.554(6) 4_466 ?
Pr1 O2 2.558(5) . ?
Pr1 N4 2.567(5) . ?
Pr1 N8 2.576(6) 4_566 ?
Pr1 N7 2.607(7) . ?
Pr1 O3 2.609(5) . ?
Pr1 N5 2.651(7) . ?
Pr1 N6 2.688(6) . ?
Pr2 O4' 2.447(16) . ?
Pr2 O5 2.518(7) . ?
Pr2 O6 2.537(9) . ?
Pr2 N11 2.573(6) . ?
Pr2 N24 2.593(6) 4_556 ?
Pr2 N16 2.608(6) 4_456 ?
Pr2 N15 2.608(9) . ?
Pr2 N14 2.630(7) . ?
Pr2 N13 2.646(6) . ?
Pr2 O4 2.728(12) . ?
Pr2 O6' 2.736(13) . ?
Ru1 C13 1.968(6) . ?
Ru1 C16 2.004(8) . ?
Ru1 C15 2.037(6) . ?
Ru1 C14 2.046(7) . ?
Ru1 N2 2.133(7) . ?
Ru1 N1 2.141(5) . ?
Ru2 C44 1.955(7) . ?
Ru2 C47 1.991(8) . ?
Ru2 C46 2.042(6) . ?
Ru2 C45 2.075(7) . ?
Ru2 N9 2.133(7) . ?
Ru2 N12 2.141(6) . ?
Ru3 C76 1.954(12) . ?
Ru3 C77 1.969(12) . ?
Ru3 C78 2.002(13) . ?
Ru3 C75 2.040(10) . ?
Ru3 N18 2.108(9) . ?
Ru3 N17 2.120(9) . ?
C1 N2 1.360(10) . ?
C1 C2 1.382(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.454(17) . ?
C3 H3 0.9300 . ?
C4 C12 1.417(14) . ?
C4 C5 1.453(15) . ?
C5 C6 1.259(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.523(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(18) . ?
C7 C11 1.432(11) . ?
C8 C9 1.359(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(12) . ?
C9 H9 0.9300 . ?
C10 N1 1.323(11) . ?
C10 H10 0.9300 . ?
C11 N1 1.361(12) . ?
C11 C12 1.426(13) . ?
C12 N2 1.368(10) . ?
C13 N4 1.182(8) . ?
C14 N8 1.141(9) . ?
C15 N21 1.172(9) . ?
C16 N3 1.166(10) . ?
C17 N7 1.365(12) . ?
C17 C18 1.383(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.48(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.42(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.347(18) . ?
C20 H20 0.9300 . ?
C21 N7 1.376(11) . ?
C21 C22 1.447(17) . ?
C22 N6 1.359(15) . ?
C22 C23 1.413(13) . ?
C23 C24 1.33(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.463(13) . ?
C25 H25 0.9300 . ?
C26 N6 1.360(13) . ?
C26 C27 1.447(17) . ?
C27 N5 1.321(11) . ?
C27 C28 1.433(14) . ?
C28 C29 1.37(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(13) . ?
C30 H30 0.9300 . ?
C31 N5 1.325(14) . ?
C31 H31 0.9300 . ?
C32 N9 1.341(9) . ?
C32 C33 1.360(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.350(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.468(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(16) . ?
C35 C43 1.414(13) . ?
C36 C37 1.400(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.438(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(13) . ?
C38 C42 1.438(11) . ?
C39 C40 1.338(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.428(10) . ?
C40 H40 0.9300 . ?
C41 N12 1.331(9) . ?
C41 H41 0.9300 . ?
C42 N12 1.383(10) . ?
C42 C43 1.406(11) . ?
C43 N9 1.363(11) . ?
C44 N11 1.171(9) . ?
C45 N24 1.145(9) . ?
C46 N16 1.171(9) . ?
C47 N10 1.161(10) . ?
C48 N14 1.356(12) . ?
C48 C49 1.391(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.340(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.395(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.429(9) . ?
C51 H51 0.9300 . ?
C52 N14 1.370(9) . ?
C52 C53 1.460(12) . ?
C53 N13 1.351(9) . ?
C53 C54 1.417(10) . ?
C54 C55 1.336(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.412(13) . ?
C55 H55 0.9300 . ?
C56 C57 1.406(13) . ?
C56 H56 0.9300 . ?
C57 N13 1.352(11) . ?
C57 C58 1.514(11) . ?
C58 N15 1.354(13) . ?
C58 C59 1.373(15) . ?
C59 C60 1.44(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.27(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.32(2) . ?
C61 H61 0.9300 . ?
C62 N15 1.358(11) . ?
C62 H62 0.9300 . ?
C63 N17 1.353(14) . ?
C63 C64 1.50(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.18(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.50(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.36(2) . ?
C66 C74 1.404(16) . ?
C67 C68 1.35(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.51(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.434(19) . ?
C69 C73 1.501(19) . ?
C70 C71 1.348(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.374(15) . ?
C71 H71 0.9300 . ?
C72 N18 1.392(12) . ?
C72 H72 0.9300 . ?
C73 N18 1.369(13) . ?
C73 C74 1.448(16) . ?
C74 N17 1.333(16) . ?
C75 N19 1.168(13) . ?
C76 N23 1.202(17) . ?
C77 N22 1.180(14) . ?
C78 N20 1.208(15) . ?
N8 Pr1 2.576(6) 4_466 ?
N16 Pr2 2.608(6) 4_556 ?
N21 Pr1 2.554(6) 4_566 ?
N24 Pr2 2.593(6) 4_456 ?
