#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005448.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_7005448
loop_
_publ_author_name
'Baca, Svetlana G.'
'Adams, Harry'
'Sykes, Daniel'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Three-component coordination networks based on [Ru(phen)(CN)4]2?
 anions, near-infrared luminescent lanthanide(iii) cations, and
 ancillary oligopyridine ligands: structures and photophysical
 properties
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2419
_journal_paper_doi               10.1039/b702235b
_journal_year                    2007
_chemical_formula_sum            'C156 H196 N48 Nd4 O52 Ru6'
_chemical_formula_weight         4758.99
_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            2
_cell_length_a                   21.4922(12)
_cell_length_b                   26.3727(15)
_cell_length_c                   17.1830(10)
_cell_measurement_temperature    100(2)
_cell_volume                     9739.5(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCDarea detector'
_diffrn_measurement_method       'Phi and omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73071
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.3057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.509
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0608
_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)+(0.0699P)²+100.6003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                7783
_reflns_number_total             8790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw624m
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7005448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Nd1 Nd -0.287625(15) 0.426143(14) 0.746807(19) 0.01370(13) Uani 1 1 d . . .
Ru1 Ru -0.04403(2) 0.47269(2) 0.74596(3) 0.01379(16) Uani 1 1 d . . .
Ru2 Ru -0.21173(3) 0.7500 0.57609(5) 0.0185(2) Uani 1 2 d S . .
N1 N -0.0217(2) 0.5347(2) 0.8202(3) 0.0194(12) Uani 1 1 d . . .
N2 N -0.0264(2) 0.5323(2) 0.6655(3) 0.0183(12) Uani 1 1 d . . .
N3 N -0.0686(3) 0.3938(3) 0.8794(4) 0.0304(15) Uani 1 1 d . . .
N4 N -0.0669(3) 0.3862(2) 0.6242(4) 0.0282(14) Uani 1 1 d . . .
N5 N -0.1921(2) 0.4827(2) 0.7375(3) 0.0152(11) Uani 1 1 d . . .
N7 N -0.3033(3) 0.4548(3) 0.6025(4) 0.0337(16) Uani 1 1 d . . .
N8 N -0.3207(3) 0.5206(2) 0.7233(4) 0.0261(14) Uani 1 1 d . . .
N9 N -0.3083(3) 0.4811(2) 0.8698(3) 0.0255(14) Uani 1 1 d . . .
N10 N -0.1796(3) 0.6997(2) 0.6626(3) 0.0231(13) Uani 1 1 d . . .
N11 N -0.0775(5) 0.7500 0.4932(7) 0.052(3) Uani 1 2 d S . .
N12 N -0.3455(4) 0.7500 0.6580(5) 0.029(2) Uani 1 2 d S . .
N13 N -0.2581(3) 0.6635(3) 0.4648(4) 0.047(2) Uani 1 1 d . . .
C1 C -0.0189(3) 0.5356(3) 0.8979(4) 0.0277(16) Uani 1 1 d . . .
H1 H -0.0289 0.5055 0.9258 0.033 Uiso 1 1 calc R . .
C2 C -0.0018(4) 0.5787(3) 0.9399(5) 0.0361(19) Uani 1 1 d . . .
H2 H -0.0001 0.5775 0.9951 0.043 Uiso 1 1 calc R . .
C3 C 0.0123(4) 0.6225(3) 0.9018(5) 0.0338(18) Uani 1 1 d . . .
H3 H 0.0241 0.6519 0.9300 0.041 Uiso 1 1 calc R . .
C4 C 0.0092(3) 0.6236(3) 0.8197(5) 0.0279(16) Uani 1 1 d . . .
C5 C 0.0214(4) 0.6683(3) 0.7741(6) 0.038(2) Uani 1 1 d . . .
H5 H 0.0333 0.6988 0.7995 0.046 Uiso 1 1 calc R . .
C6 C 0.0161(4) 0.6676(3) 0.6962(5) 0.0342(18) Uani 1 1 d . . .
H6 H 0.0234 0.6978 0.6675 0.041 Uiso 1 1 calc R . .
C7 C -0.0006(3) 0.6220(3) 0.6554(5) 0.0276(17) Uani 1 1 d . . .
C8 C -0.0072(4) 0.6196(3) 0.5747(5) 0.0350(19) Uani 1 1 d . . .
H8 H -0.0005 0.6488 0.5434 0.042 Uiso 1 1 calc R . .
C9 C -0.0237(4) 0.5739(3) 0.5413(5) 0.0328(18) Uani 1 1 d . . .
H9 H -0.0295 0.5717 0.4866 0.039 Uiso 1 1 calc R . .
C10 C -0.0318(3) 0.5309(3) 0.5877(4) 0.0238(15) Uani 1 1 d . . .
H10 H -0.0416 0.4996 0.5634 0.029 Uiso 1 1 calc R . .
C11 C -0.0115(3) 0.5773(3) 0.6984(4) 0.0223(15) Uani 1 1 d . . .
C12 C -0.0079(3) 0.5786(3) 0.7816(4) 0.0238(15) Uani 1 1 d . . .
C13 C -0.0596(3) 0.4229(3) 0.8296(4) 0.0209(15) Uani 1 1 d . . .
C14 C 0.0474(3) 0.4509(3) 0.7487(3) 0.0203(16) Uani 1 1 d . . .
C15 C -0.0585(3) 0.4182(3) 0.6687(4) 0.0206(14) Uani 1 1 d . . .
C16 C -0.1381(3) 0.4848(2) 0.7411(3) 0.0147(13) Uani 1 1 d . . .
C17 C -0.2975(4) 0.4220(4) 0.5441(5) 0.049(3) Uani 1 1 d . . .
H17 H -0.2844 0.3885 0.5564 0.059 Uiso 1 1 calc R . .
C18 C -0.3093(5) 0.4330(6) 0.4672(6) 0.063(3) Uani 1 1 d . . .
H18 H -0.3026 0.4087 0.4271 0.075 Uiso 1 1 calc R . .
C19 C -0.3313(4) 0.4808(6) 0.4512(5) 0.064(4) Uani 1 1 d . . .
H19 H -0.3421 0.4893 0.3993 0.077 Uiso 1 1 calc R . .
C20 C -0.3380(4) 0.5166(5) 0.5090(5) 0.051(3) Uani 1 1 d . . .
H20 H -0.3527 0.5498 0.4977 0.061 Uiso 1 1 calc R . .
C21 C -0.3224(3) 0.5024(4) 0.5851(5) 0.036(2) Uani 1 1 d . . .
C22 C -0.3244(3) 0.5392(3) 0.6500(5) 0.035(2) Uani 1 1 d . . .
C23 C -0.3291(4) 0.5915(4) 0.6353(7) 0.049(3) Uani 1 1 d . . .
H23 H -0.3307 0.6043 0.5837 0.059 Uiso 1 1 calc R . .
C24 C -0.3316(4) 0.6238(3) 0.6994(8) 0.056(3) Uani 1 1 d . . .
H24 H -0.3337 0.6594 0.6913 0.068 Uiso 1 1 calc R . .
C25 C -0.3309(4) 0.6052(3) 0.7733(7) 0.047(2) Uani 1 1 d . . .
H25 H -0.3336 0.6274 0.8167 0.056 Uiso 1 1 calc R . .
C26 C -0.3260(3) 0.5526(3) 0.7841(6) 0.0337(19) Uani 1 1 d . . .
C27 C -0.3268(3) 0.5303(3) 0.8630(5) 0.0313(18) Uani 1 1 d . . .
C28 C -0.3464(4) 0.5581(4) 0.9269(6) 0.053(3) Uani 1 1 d . . .
H28 H -0.3610 0.5918 0.9210 0.064 Uiso 1 1 calc R . .
C29 C -0.3441(4) 0.5353(4) 0.9999(6) 0.054(3) Uani 1 1 d . . .
H29 H -0.3563 0.5542 1.0444 0.065 Uiso 1 1 calc R . .
C30 C -0.3248(4) 0.4866(5) 1.0086(5) 0.049(3) Uani 1 1 d . . .
H30 H -0.3234 0.4708 1.0583 0.059 Uiso 1 1 calc R . .
C31 C -0.3073(4) 0.4609(4) 0.9417(5) 0.038(2) Uani 1 1 d . . .
H31 H -0.2938 0.4267 0.9469 0.045 Uiso 1 1 calc R . .
C32 C -0.1796(3) 0.6489(3) 0.6614(5) 0.0308(18) Uani 1 1 d . . .
H32 H -0.1931 0.6320 0.6155 0.037 Uiso 1 1 calc R . .
C33 C -0.1607(4) 0.6198(3) 0.7247(6) 0.041(2) Uani 1 1 d . . .
H33 H -0.1617 0.5839 0.7217 0.049 Uiso 1 1 calc R . .
C34 C -0.1410(4) 0.6426(4) 0.7900(6) 0.045(2) Uani 1 1 d . . .
H34 H -0.1280 0.6228 0.8333 0.054 Uiso 1 1 calc R . .
C35 C -0.1396(3) 0.6961(3) 0.7945(5) 0.0334(18) Uani 1 1 d . . .
C36 C -0.1593(3) 0.7232(3) 0.7288(4) 0.0261(16) Uani 1 1 d . . .
C37 C -0.1190(4) 0.7240(4) 0.8616(5) 0.044(2) Uani 1 1 d . . .
H37 H -0.1052 0.7062 0.9065 0.053 Uiso 1 1 calc R . .
C38 C -0.1265(5) 0.7500 0.5243(7) 0.032(2) Uani 1 2 d S . .
C39 C -0.2976(4) 0.7500 0.6271(6) 0.020(2) Uani 1 2 d S . .
C40 C -0.2410(3) 0.6963(3) 0.5052(4) 0.0300(17) Uani 1 1 d . . .
O1 O -0.2087(2) 0.3963(2) 0.8422(3) 0.0336(13) Uani 1 1 d . . .
H1B H -0.2176 0.3784 0.8843 0.040 Uiso 1 1 d R . .
H1C H -0.1710 0.3949 0.8418 0.040 Uiso 1 1 d R . .
O2 O -0.2069(2) 0.3774(2) 0.6723(3) 0.0327(13) Uani 1 1 d . . .
H2B H -0.1673 0.3874 0.6673 0.039 Uiso 1 1 d R . .
H2C H -0.2008 0.3505 0.6753 0.039 Uiso 1 1 d R . .
O3 O -0.3306(2) 0.3629(2) 0.8403(3) 0.0409(15) Uani 1 1 d . . .
H3B H -0.3682 0.3579 0.8535 0.049 Uiso 1 1 d R . .
H3C H -0.3136 0.3578 0.8843 0.049 Uiso 1 1 d R . .
O4 O -0.3327(2) 0.3502(2) 0.6767(3) 0.0366(14) Uani 1 1 d . . .
H4B H -0.3076 0.3428 0.6477 0.044 Uiso 1 1 d R . .
H4C H -0.3725 0.3524 0.6592 0.044 Uiso 1 1 d R . .
O5 O 0.0576(4) 0.2500 0.9603(5) 0.042(2) Uani 1 2 d S . .
O6 O -0.0522(4) 0.2500 1.0484(5) 0.040(2) Uani 1 2 d S . .
O8 O 0.0493(4) 0.7500 0.5274(9) 0.081(4) Uani 1 2 d S . .
O10 O -0.2626(6) 0.6811(5) 0.9301(7) 0.126(4) Uani 1 1 d . . .
O9 O -0.3005(9) 0.7500 0.8226(8) 0.125(6) Uani 1 2 d S . .
O12 O -0.1875(6) 0.7292(5) 1.0455(8) 0.063(4) Uani 0.50 1 d P . .
H10B H -0.2383 0.6942 0.9677 0.076 Uiso 1 1 d R . .
H10C H -0.2490 0.6868 0.8863 0.076 Uiso 1 1 d R . .
O11 O -0.0002(10) 0.2500 0.7459(8) 0.118(6) Uani 1 2 d S . .
O13 O 0.0540(4) 0.3309(3) 0.6230(6) 0.093(3) Uani 1 1 d . . .
O14 O -0.0884(8) 0.2784(6) 0.6337(12) 0.089(6) Uani 0.50 1 d P . .
O15 O 0.0621(5) 0.3468(5) 0.9010(9) 0.054(3) Uani 0.50 1 d PU A 1
O15' O 0.0407(5) 0.3260(6) 0.8450(9) 0.054(3) Uani 0.50 1 d PU B 2
O16 O -0.0974(7) 0.2876(6) 0.8398(10) 0.070(3) Uani 0.50 1 d PU C 1
O16' O -0.1137(6) 0.2979(5) 0.9291(10) 0.068(3) Uani 0.50 1 d PU D 2
O17 O -0.3144(12) 0.7195(6) 1.2270(19) 0.162(14) Uani 0.50 1 d P . .
O19 O -0.1226(6) 0.3309(4) 0.4977(8) 0.047(2) Uani 0.50 1 d PU E 1
O19' O -0.1471(6) 0.3131(5) 0.4291(9) 0.054(3) Uani 0.50 1 d PU F 2
N6 N 0.0972(3) 0.4373(2) 0.7514(3) 0.0221(13) 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O3 67.38(17) . . ?
O1 Nd1 N6 134.91(17) . 6_557 ?
O3 Nd1 N6 72.75(19) . 6_557 ?
O1 Nd1 O2 72.74(19) . . ?
O3 Nd1 O2 104.01(19) . . ?
N6 Nd1 O2 138.85(18) 6_557 . ?
O1 Nd1 O4 108.9(2) . . ?
O3 Nd1 O4 68.6(2) . . ?
N6 Nd1 O4 73.70(19) 6_557 . ?
O2 Nd1 O4 67.45(16) . . ?
O1 Nd1 N5 71.14(17) . . ?
O3 Nd1 N5 137.04(18) . . ?
N6 Nd1 N5 137.16(19) 6_557 . ?
O2 Nd1 N5 73.16(17) . . ?
O4 Nd1 N5 138.06(17) . . ?
O1 Nd1 N9 75.94(19) . . ?
O3 Nd1 N9 77.6(2) . . ?
N6 Nd1 N9 75.78(18) 6_557 . ?
O2 Nd1 N9 144.88(18) . . ?
O4 Nd1 N9 139.67(18) . . ?
N5 Nd1 N9 82.08(18) . . ?
O1 Nd1 N7 143.60(18) . . ?
O3 Nd1 N7 139.2(2) . . ?
N6 Nd1 N7 81.37(19) 6_557 . ?
O2 Nd1 N7 75.7(2) . . ?
O4 Nd1 N7 74.3(2) . . ?
N5 Nd1 N7 82.79(19) . . ?
N9 Nd1 N7 126.0(2) . . ?
O1 Nd1 N8 126.0(2) . . ?
O3 Nd1 N8 129.4(2) . . ?
N6 Nd1 N8 67.71(19) 6_557 . ?
O2 Nd1 N8 126.52(19) . . ?
O4 Nd1 N8 125.1(2) . . ?
N5 Nd1 N8 69.62(17) . . ?
N9 Nd1 N8 63.2(2) . . ?
N7 Nd1 N8 62.9(2) . . ?
C13 Ru1 C15 88.8(3) . . ?
C13 Ru1 C14 87.7(3) . . ?
C15 Ru1 C14 87.8(3) . . ?
C13 Ru1 C16 88.0(3) . . ?
C15 Ru1 C16 86.0(3) . . ?
C14 Ru1 C16 172.5(3) . . ?
C13 Ru1 N2 173.8(3) . . ?
C15 Ru1 N2 97.4(2) . . ?
C14 Ru1 N2 92.9(2) . . ?
C16 Ru1 N2 92.0(2) . . ?
C13 Ru1 N1 96.5(3) . . ?
C15 Ru1 N1 173.8(2) . . ?
C14 Ru1 N1 89.2(2) . . ?
C16 Ru1 N1 97.3(2) . . ?
N2 Ru1 N1 77.4(2) . . ?
C40 Ru2 C40 91.9(5) . 7_575 ?
C40 Ru2 C38 91.0(3) . . ?
C40 Ru2 C38 91.0(3) 7_575 . ?
C40 Ru2 C39 88.7(3) . . ?
C40 Ru2 C39 88.7(3) 7_575 . ?
C38 Ru2 C39 179.5(4) . . ?
C40 Ru2 N10 172.8(3) . 7_575 ?
C40 Ru2 N10 95.1(3) 7_575 7_575 ?
C38 Ru2 N10 90.8(3) . 7_575 ?
C39 Ru2 N10 89.6(3) . 7_575 ?
C40 Ru2 N10 95.1(3) . . ?
C40 Ru2 N10 172.8(3) 7_575 . ?
C38 Ru2 N10 90.8(3) . . ?
C39 Ru2 N10 89.6(3) . . ?
N10 Ru2 N10 77.9(3) 7_575 . ?
C1 N1 C12 117.5(6) . . ?
C1 N1 Ru1 128.4(5) . . ?
C12 N1 Ru1 114.1(5) . . ?
C10 N2 C11 117.3(6) . . ?
C10 N2 Ru1 127.7(5) . . ?
C11 N2 Ru1 114.8(5) . . ?
C16 N5 Nd1 146.0(5) . . ?
C17 N7 C21 117.7(8) . . ?
C17 N7 Nd1 121.0(6) . . ?
C21 N7 Nd1 121.1(5) . . ?
C26 N8 C22 119.2(7) . . ?
C26 N8 Nd1 119.9(5) . . ?
C22 N8 Nd1 120.2(5) . . ?
C31 N9 C27 117.5(7) . . ?
C31 N9 Nd1 121.5(6) . . ?
C27 N9 Nd1 120.7(5) . . ?
C32 N10 C36 117.8(7) . . ?
C32 N10 Ru2 128.1(5) . . ?
C36 N10 Ru2 114.0(5) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C12 C4 C3 117.4(7) . . ?
C12 C4 C5 119.1(7) . . ?
C3 C4 C5 123.5(7) . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C11 117.8(7) . . ?
C8 C7 C6 123.2(7) . . ?
C11 C7 C6 119.0(7) . . ?
C9 C8 C7 118.6(7) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.4(7) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 123.6(7) . . ?
N2 C11 C12 116.7(6) . . ?
C7 C11 C12 119.7(7) . . ?
N1 C12 C4 123.1(7) . . ?
N1 C12 C11 117.0(6) . . ?
C4 C12 C11 120.0(7) . . ?
N3 C13 Ru1 179.5(7) . . ?
N6 C14 Ru1 177.6(7) . . ?
N4 C15 Ru1 179.4(7) . . ?
N5 C16 Ru1 168.4(6) . . ?
N7 C17 C18 124.7(11) . . ?
N7 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C19 C18 C17 116.6(11) . . ?
C19 C18 H18 121.7 . . ?
C17 C18 H18 121.7 . . ?
C18 C19 C20 121.4(9) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 117.6(10) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
N7 C21 C20 121.8(9) . . ?
N7 C21 C22 116.9(7) . . ?
C20 C21 C22 121.3(9) . . ?
N8 C22 C23 121.8(9) . . ?
N8 C22 C21 117.4(7) . . ?
C23 C22 C21 120.8(8) . . ?
C24 C23 C22 117.5(9) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.7(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N8 C26 C25 121.6(9) . . ?
N8 C26 C27 117.6(7) . . ?
C25 C26 C27 120.9(8) . . ?
N9 C27 C28 121.6(9) . . ?
N9 C27 C26 117.0(6) . . ?
C28 C27 C26 121.3(8) . . ?
C27 C28 C29 118.4(10) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 121.2(9) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 117.0(9) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
N9 C31 C30 124.3(9) . . ?
N9 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
N10 C32 C33 122.5(8) . . ?
N10 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 120.0(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 117.3(8) . . ?
C36 C35 C37 118.6(8) . . ?
C34 C35 C37 124.2(8) . . ?
N10 C36 C35 122.4(7) . . ?
N10 C36 C36 116.9(4) . 7_575 ?
C35 C36 C36 120.6(5) . 7_575 ?
C37 C37 C35 120.8(5) 7_575 . ?
C37 C37 H37 119.6 7_575 . ?
C35 C37 H37 119.6 . . ?
N11 C38 Ru2 179.1(11) . . ?
N12 C39 Ru2 178.1(9) . . ?
N13 C40 Ru2 178.2(8) . . ?
Nd1 O1 H1B 124.1 . . ?
Nd1 O1 H1C 133.5 . . ?
H1B O1 H1C 101.5 . . ?
Nd1 O2 H2B 123.7 . . ?
Nd1 O2 H2C 126.2 . . ?
H2B O2 H2C 97.0 . . ?
Nd1 O3 H3B 128.8 . . ?
Nd1 O3 H3C 121.3 . . ?
H3B O3 H3C 98.4 . . ?
Nd1 O4 H4B 104.0 . . ?
Nd1 O4 H4C 117.8 . . ?
H4B O4 H4C 117.9 . . ?
H10B O10 H10C 112.5 . . ?
C14 N6 Nd1 168.2(6) . 6_657 ?
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
Nd1 O1 2.487(5) . ?
Nd1 O3 2.494(5) . ?
Nd1 N6 2.494(6) 6_557 ?
Nd1 O2 2.510(5) . ?
Nd1 O4 2.531(5) . ?
Nd1 N5 2.544(5) . ?
Nd1 N9 2.601(6) . ?
Nd1 N7 2.615(6) . ?
Nd1 N8 2.622(6) . ?
Ru1 C13 1.974(7) . ?
Ru1 C15 1.981(7) . ?
Ru1 C14 2.048(7) . ?
Ru1 C16 2.049(7) . ?
Ru1 N2 2.127(6) . ?
Ru1 N1 2.130(6) . ?
Ru2 C40 1.970(7) . ?
Ru2 C40 1.970(7) 7_575 ?
Ru2 C38 2.036(11) . ?
Ru2 C39 2.044(10) . ?
Ru2 N10 2.109(6) 7_575 ?
Ru2 N10 2.109(6) . ?
N1 C1 1.337(9) . ?
N1 C12 1.368(9) . ?
N2 C10 1.342(9) . ?
N2 C11 1.354(9) . ?
N3 C13 1.166(9) . ?
N4 C15 1.154(9) . ?
N5 C16 1.162(9) . ?
N7 C17 1.332(12) . ?
N7 C21 1.352(11) . ?
N8 C26 1.347(11) . ?
N8 C22 1.355(10) . ?
N9 C31 1.345(10) . ?
N9 C27 1.363(10) . ?
N10 C32 1.341(9) . ?
N10 C36 1.366(10) . ?
N11 C38 1.183(15) . ?
N12 C39 1.158(13) . ?
N13 C40 1.168(10) . ?
C1 C2 1.396(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(11) . ?
C3 H3 0.9500 . ?
C4 C12 1.405(10) . ?
C4 C5 1.439(11) . ?
C5 C6 1.345(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(11) . ?
C7 C11 1.410(10) . ?
C8 C9 1.380(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.431(11) . ?
C14 N6 1.128(10) . ?
C17 C18 1.376(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.480(13) . ?
C22 C23 1.405(12) . ?
C23 C24 1.393(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.478(13) . ?
C27 C28 1.385(11) . ?
C28 C29 1.391(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.391(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.342(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.412(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(10) . ?
C35 C37 1.438(12) . ?
C36 C36 1.416(15) 7_575 ?
C37 C37 1.37(2) 7_575 ?
C37 H37 0.9500 . ?
O1 H1B 0.8835 . ?
O1 H1C 0.8117 . ?
O2 H2B 0.8951 . ?
O2 H2C 0.7239 . ?
O3 H3B 0.8499 . ?
O3 H3C 0.8502 . ?
O4 H4B 0.7601 . ?
O4 H4C 0.9083 . ?
O10 H10B 0.8988 . ?
O10 H10C 0.8206 . ?
O12 O12 1.10(3) 7_575 ?
O14 O14 1.50(3) 7_565 ?
O17 O17 1.61(3) 7_575 ?
N6 Nd1 2.494(6) 6_657 ?
