#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004714.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_7004714
loop_
_publ_author_name
'Beves, Jonathon E.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kepert, Cameron J.'
'Neuburger, Markus'
'Price, David J.'
'Schaffner, Silvia'
'Zampese, Jennifer A.'
_publ_section_title
;
 Curly--curly, loop--loop: homoleptic metal(ii) complexes of
 pyridinecarbaldehyde
 4′-(2,2′:6′,2″-terpyridyl)hydrazones and
 their coordination polymers
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6742
_journal_page_last               6751
_journal_paper_doi               10.1039/b810906k
_journal_year                    2008
_chemical_formula_moiety         'C42 H32 N12 Ru, 2(N O3), 4.25(H2 O)'
_chemical_formula_sum            'C42 H40.5 N14 O10.25 Ru'
_chemical_formula_weight         1005.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.45(3)
_cell_angle_beta                 92.24(3)
_cell_angle_gamma                107.05(3)
_cell_formula_units_Z            2
_cell_length_a                   10.840(2)
_cell_length_b                   14.336(3)
_cell_length_c                   15.614(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2217.8(9)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω 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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32184
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+6.1660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                7180
_reflns_number_total             7769
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7004707
_cod_data_source_file            b810906k.txt
_cod_data_source_block           jb1220
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ru1 Ru 0.49965(3) 0.25230(2) 0.24603(2) 0.02581(13) Uani 1 1 d . . .
N1 N 0.4313(3) 0.3108(3) 0.3641(2) 0.0301(8) Uani 1 1 d . . .
N2 N 0.5441(3) 0.1730(3) 0.3211(2) 0.0287(7) Uani 1 1 d . . .
N3 N 0.5844(3) 0.1609(3) 0.1577(2) 0.0285(7) Uani 1 1 d . . .
N4 N 0.6711(4) 0.0334(3) 0.4904(3) 0.0386(9) Uani 1 1 d . . .
H4B H 0.6476 0.0419 0.5445 0.046 Uiso 1 1 calc R . .
N5 N 0.7501(4) -0.0245(3) 0.4626(3) 0.0383(9) Uani 1 1 d . . .
N6 N 1.0635(5) -0.2245(4) 0.4615(4) 0.0634(15) Uani 1 1 d . . .
N7 N 0.3135(3) 0.1652(3) 0.1865(2) 0.0305(8) Uani 1 1 d . . .
N8 N 0.4596(3) 0.3374(3) 0.1752(2) 0.0270(7) Uani 1 1 d . . .
N9 N 0.6678(3) 0.3751(3) 0.2811(2) 0.0283(7) Uani 1 1 d . . .
N10 N 0.3643(4) 0.5305(3) 0.0499(3) 0.0370(8) Uani 1 1 d . . .
H10A H 0.4190 0.5921 0.0580 0.044 Uiso 1 1 calc R . .
N11 N 0.2479(4) 0.4993(3) -0.0018(3) 0.0380(9) Uani 1 1 d . . .
N12 N -0.1384(4) 0.4846(4) -0.2007(3) 0.0524(12) Uani 1 1 d . . .
C1 C 0.3723(4) 0.3834(3) 0.3805(3) 0.0368(10) Uani 1 1 d . . .
H1A H 0.3596 0.4130 0.3345 0.044 Uiso 1 1 calc R . .
C2 C 0.3295(5) 0.4163(4) 0.4624(3) 0.0440(12) Uani 1 1 d . . .
H2A H 0.2878 0.4673 0.4723 0.053 Uiso 1 1 calc R . .
C3 C 0.3485(5) 0.3740(4) 0.5288(3) 0.0440(12) Uani 1 1 d . . .
H3A H 0.3195 0.3954 0.5852 0.053 Uiso 1 1 calc R . .
C4 C 0.4098(4) 0.3000(4) 0.5137(3) 0.0368(10) Uani 1 1 d . . .
H4A H 0.4232 0.2700 0.5592 0.044 Uiso 1 1 calc R . .
C5 C 0.4515(4) 0.2704(3) 0.4306(3) 0.0301(9) Uani 1 1 d . . .
C6 C 0.5202(4) 0.1928(3) 0.4080(3) 0.0290(9) Uani 1 1 d . . .
C7 C 0.5606(4) 0.1465(3) 0.4649(3) 0.0329(9) Uani 1 1 d . . .
H7A H 0.5425 0.1609 0.5252 0.040 Uiso 1 1 calc R . .
C8 C 0.6293(4) 0.0776(3) 0.4331(3) 0.0335(9) Uani 1 1 d . . .
C9 C 0.6528(4) 0.0571(3) 0.3427(3) 0.0331(9) Uani 1 1 d . . .
H9A H 0.6979 0.0101 0.3193 0.040 Uiso 1 1 calc R . .
C10 C 0.6096(4) 0.1058(3) 0.2889(3) 0.0296(9) Uani 1 1 d . . .
C11 C 0.6276(4) 0.0974(3) 0.1935(3) 0.0309(9) Uani 1 1 d . . .
C12 C 0.6828(4) 0.0289(4) 0.1423(3) 0.0374(10) Uani 1 1 d . . .
H12A H 0.7116 -0.0156 0.1676 0.045 Uiso 1 1 calc R . .
C13 C 0.6955(5) 0.0261(4) 0.0532(3) 0.0435(12) Uani 1 1 d . . .
H13A H 0.7333 -0.0203 0.0174 0.052 Uiso 1 1 calc R . .
C14 C 0.6528(5) 0.0912(4) 0.0172(3) 0.0418(11) Uani 1 1 d . . .
H14A H 0.6618 0.0908 -0.0431 0.050 Uiso 1 1 calc R . .
C15 C 0.5971(4) 0.1567(3) 0.0709(3) 0.0340(9) Uani 1 1 d . . .
H15A H 0.5663 0.2006 0.0459 0.041 Uiso 1 1 calc R . .
C16 C 0.7963(4) -0.0563(4) 0.5216(3) 0.0400(10) Uani 1 1 d . . .
H16A H 0.7726 -0.0414 0.5805 0.048 Uiso 1 1 calc R . .
C17 C 0.8856(5) -0.1156(4) 0.4989(4) 0.0424(11) Uani 1 1 d . . .
C18 C 0.9261(5) -0.1382(4) 0.4141(4) 0.0496(13) Uani 1 1 d . . .
H18A H 0.8936 -0.1174 0.3674 0.060 Uiso 1 1 calc R . .
C19 C 1.0144(6) -0.1914(4) 0.3998(5) 0.0615(16) Uani 1 1 d . . .
H19A H 1.0424 -0.2054 0.3422 0.074 Uiso 1 1 calc R . .
C20 C 1.0237(6) -0.2028(4) 0.5424(5) 0.0622(17) Uani 1 1 d . . .
H20A H 1.0566 -0.2260 0.5873 0.075 Uiso 1 1 calc R . .
C21 C 0.9368(5) -0.1480(4) 0.5644(4) 0.0526(13) Uani 1 1 d . . .
H21A H 0.9129 -0.1330 0.6232 0.063 Uiso 1 1 calc R . .
C22 C 0.2441(5) 0.0753(3) 0.1976(3) 0.0395(11) Uani 1 1 d . . .
H22A H 0.2847 0.0447 0.2324 0.047 Uiso 1 1 calc R . .
C23 C 0.1163(5) 0.0261(4) 0.1601(4) 0.0485(13) Uani 1 1 d . . .
H23A H 0.0691 -0.0368 0.1695 0.058 Uiso 1 1 calc R . .
C24 C 0.0585(5) 0.0703(4) 0.1089(4) 0.0489(13) Uani 1 1 d . . .
H24A H -0.0299 0.0383 0.0834 0.059 Uiso 1 1 calc R . .
C25 C 0.1288(4) 0.1615(4) 0.0941(3) 0.0399(11) Uani 1 1 d . . .
H25A H 0.0901 0.1915 0.0576 0.048 Uiso 1 1 calc R . .
C26 C 0.2574(4) 0.2079(3) 0.1340(3) 0.0308(9) Uani 1 1 d . . .
C27 C 0.3406(4) 0.3071(3) 0.1270(3) 0.0282(8) Uani 1 1 d . . .
C28 C 0.3068(4) 0.3677(3) 0.0815(3) 0.0312(9) Uani 1 1 d . . .
H28A H 0.2250 0.3445 0.0454 0.037 Uiso 1 1 calc R . .
C29 C 0.3947(4) 0.4641(3) 0.0889(3) 0.0314(9) Uani 1 1 d . . .
C30 C 0.5182(4) 0.4942(3) 0.1394(3) 0.0314(9) Uani 1 1 d . . .
H30A H 0.5803 0.5583 0.1438 0.038 Uiso 1 1 calc R . .
C31 C 0.5469(4) 0.4297(3) 0.1817(3) 0.0292(9) Uani 1 1 d . . .
C32 C 0.6672(4) 0.4491(3) 0.2411(3) 0.0270(8) Uani 1 1 d . . .
C33 C 0.7744(4) 0.5373(3) 0.2580(3) 0.0326(9) Uani 1 1 d . . .
H33A H 0.7741 0.5886 0.2301 0.039 Uiso 1 1 calc R . .
C34 C 0.8807(4) 0.5486(4) 0.3162(3) 0.0375(10) Uani 1 1 d . . .
H34A H 0.9549 0.6075 0.3275 0.045 Uiso 1 1 calc R . .
C35 C 0.8800(4) 0.4752(4) 0.3578(3) 0.0388(10) Uani 1 1 d . . .
H35A H 0.9522 0.4834 0.3987 0.047 Uiso 1 1 calc R . .
C36 C 0.7717(4) 0.3891(4) 0.3389(3) 0.0355(10) Uani 1 1 d . . .
H36A H 0.7708 0.3383 0.3676 0.043 Uiso 1 1 calc R . .
C37 C 0.2165(5) 0.5665(4) -0.0302(3) 0.0392(10) Uani 1 1 d . . .
H37A H 0.2733 0.6347 -0.0144 0.047 Uiso 1 1 calc R . .
C38 C 0.0928(5) 0.5375(4) -0.0869(3) 0.0398(11) Uani 1 1 d . . .
C39 C 0.0089(5) 0.4370(4) -0.1151(3) 0.0437(11) Uani 1 1 d . . .
H39A H 0.0298 0.3852 -0.0961 0.052 Uiso 1 1 calc R . .
C40 C -0.1040(5) 0.4143(5) -0.1707(4) 0.0503(13) Uani 1 1 d . . .
H40A H -0.1607 0.3460 -0.1889 0.060 Uiso 1 1 calc R . .
C41 C -0.0562(5) 0.5802(5) -0.1739(3) 0.0503(13) Uani 1 1 d . . .
H41A H -0.0780 0.6302 -0.1954 0.060 Uiso 1 1 calc R . .
C42 C 0.0581(5) 0.6104(4) -0.1171(3) 0.0435(11) Uani 1 1 d . . .
H42A H 0.1120 0.6795 -0.0991 0.052 Uiso 1 1 calc R . .
N100 N 0.8340(5) 0.7871(4) 0.1367(4) 0.0674(15) Uani 1 1 d . . .
O11 O 0.7924(8) 0.7351(5) 0.1818(5) 0.122(2) Uani 1 1 d U . .
O12 O 0.9399(5) 0.7823(4) 0.0997(5) 0.0937(18) Uani 1 1 d . . .
O13 O 0.7807(5) 0.8377(4) 0.1096(4) 0.0761(13) Uani 1 1 d . . .
N200 N 0.3636(5) -0.1243(3) 0.2718(3) 0.0550(12) Uani 1 1 d . . .
O21 O 0.4149(7) -0.1646(5) 0.3144(4) 0.108(2) Uani 1 1 d . . .
O22 O 0.3032(7) -0.0704(5) 0.3100(4) 0.102(2) Uani 1 1 d . . .
O23 O 0.3796(5) -0.1330(4) 0.1917(3) 0.0744(13) Uani 1 1 d . . .
H30C H 0.527(8) 0.766(6) 0.289(6) 0.089 Uiso 1 1 d . . .
O30 O 0.5822(6) 0.7263(4) 0.2863(3) 0.0809(15) Uani 1 1 d . . .
H30D H 0.6413 0.7052 0.3021 0.097 Uiso 1 1 calc R . .
O40 O 0.3585(4) 0.5766(3) 0.3235(3) 0.0561(10) Uani 1 1 d . . .
H40C H 0.294(7) 0.575(5) 0.285(5) 0.067 Uiso 1 1 d . . .
H40D H 0.425(7) 0.626(5) 0.306(4) 0.067 Uiso 1 1 d . . .
H50B H 1.178(7) -0.335(5) 0.447(5) 0.067 Uiso 1 1 d . . .
O50 O 1.1961(4) -0.3769(3) 0.4591(3) 0.0559(10) Uani 1 1 d . . .
H50A H 1.258(6) -0.371(5) 0.410(5) 0.067 Uiso 1 1 d . . .
O60 O 0.5006(4) 0.7414(3) 0.0787(3) 0.0482(9) Uani 1 1 d . . .
H60A H 0.473(6) 0.780(5) 0.119(4) 0.058 Uiso 1 1 d . . .
H60B H 0.573(7) 0.762(5) 0.089(5) 0.058 Uiso 1 1 d . . .
O70 O 1.105(2) 0.7898(18) 0.0712(16) 0.093(6) Uiso 0.25 1 d P . .
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'
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
N2 Ru1 N8 177.38(14) . . ?
N2 Ru1 N9 98.49(14) . . ?
N8 Ru1 N9 79.36(14) . . ?
N2 Ru1 N7 103.06(15) . . ?
N8 Ru1 N7 79.03(14) . . ?
N9 Ru1 N7 158.32(15) . . ?
N2 Ru1 N1 78.96(14) . . ?
N8 Ru1 N1 99.49(14) . . ?
N9 Ru1 N1 90.43(14) . . ?
N7 Ru1 N1 91.37(14) . . ?
N2 Ru1 N3 78.97(14) . . ?
N8 Ru1 N3 102.58(14) . . ?
N9 Ru1 N3 93.29(13) . . ?
N7 Ru1 N3 93.11(13) . . ?
N1 Ru1 N3 157.93(15) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Ru1 127.1(3) . . ?
C5 N1 Ru1 114.2(3) . . ?
C6 N2 C10 120.1(4) . . ?
C6 N2 Ru1 119.6(3) . . ?
C10 N2 Ru1 120.0(3) . . ?
C15 N3 C11 118.8(4) . . ?
C15 N3 Ru1 127.3(3) . . ?
C11 N3 Ru1 113.8(3) . . ?
C8 N4 N5 118.9(4) . . ?
C8 N4 H4B 120.5 . . ?
N5 N4 H4B 120.5 . . ?
C16 N5 N4 116.3(4) . . ?
C19 N6 C20 116.6(5) . . ?
C22 N7 C26 119.2(4) . . ?
C22 N7 Ru1 126.5(3) . . ?
C26 N7 Ru1 114.2(3) . . ?
C27 N8 C31 120.7(4) . . ?
C27 N8 Ru1 119.5(3) . . ?
C31 N8 Ru1 119.6(3) . . ?
C36 N9 C32 119.2(4) . . ?
C36 N9 Ru1 127.1(3) . . ?
C32 N9 Ru1 113.7(3) . . ?
N11 N10 C29 118.5(4) . . ?
N11 N10 H10A 120.8 . . ?
C29 N10 H10A 120.8 . . ?
C37 N11 N10 117.0(4) . . ?
C41 N12 C40 116.9(5) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 111.7(4) . . ?
C7 C6 C5 126.8(4) . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
N4 C8 C7 118.9(4) . . ?
N4 C8 C9 122.3(4) . . ?
C7 C8 C9 118.8(4) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N2 C10 C9 121.1(4) . . ?
N2 C10 C11 111.2(4) . . ?
C9 C10 C11 127.7(4) . . ?
N3 C11 C12 121.0(4) . . ?
N3 C11 C10 115.8(4) . . ?
C12 C11 C10 123.2(4) . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
N3 C15 C14 122.6(4) . . ?
N3 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
N5 C16 C17 120.2(5) . . ?
N5 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C21 C17 C18 118.0(5) . . ?
C21 C17 C16 119.4(5) . . ?
C18 C17 C16 122.6(5) . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
N6 C19 C18 124.5(6) . . ?
N6 C19 H19A 117.7 . . ?
C18 C19 H19A 117.7 . . ?
N6 C20 C21 123.5(6) . . ?
N6 C20 H20A 118.2 . . ?
C21 C20 H20A 118.2 . . ?
C17 C21 C20 118.9(6) . . ?
C17 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
N7 C22 C23 122.4(5) . . ?
N7 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
N7 C26 C25 121.0(4) . . ?
N7 C26 C27 115.2(4) . . ?
C25 C26 C27 123.8(4) . . ?
N8 C27 C28 120.9(4) . . ?
N8 C27 C26 112.0(4) . . ?
C28 C27 C26 127.0(4) . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
N10 C29 C28 122.1(4) . . ?
N10 C29 C30 118.9(4) . . ?
C28 C29 C30 119.0(4) . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
N8 C31 C30 121.2(4) . . ?
N8 C31 C32 111.6(4) . . ?
C30 C31 C32 127.2(4) . . ?
N9 C32 C33 120.6(4) . . ?
N9 C32 C31 115.8(4) . . ?
C33 C32 C31 123.6(4) . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 118.6(4) . . ?
C34 C35 H35A 120.7 . . ?
C36 C35 H35A 120.7 . . ?
N9 C36 C35 122.2(4) . . ?
N9 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
N11 C37 C38 119.7(5) . . ?
N11 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C42 C38 C39 118.1(5) . . ?
C42 C38 C37 119.8(5) . . ?
C39 C38 C37 122.0(4) . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
N12 C40 C39 123.2(6) . . ?
N12 C40 H40A 118.4 . . ?
C39 C40 H40A 118.4 . . ?
N12 C41 C42 123.9(5) . . ?
N12 C41 H41A 118.0 . . ?
C42 C41 H41A 118.0 . . ?
C41 C42 C38 118.7(5) . . ?
C41 C42 H42A 120.7 . . ?
C38 C42 H42A 120.7 . . ?
O11 N100 O13 126.0(7) . . ?
O11 N100 O12 120.3(6) . . ?
O13 N100 O12 112.9(6) . . ?
O21 N200 O22 118.4(6) . . ?
O21 N200 O23 120.4(5) . . ?
O22 N200 O23 121.1(5) . . ?
H30C O30 H30D 159.4 . . ?
H40C O40 H40D 95(6) . . ?
H50B O50 H50A 85(6) . . ?
H60A O60 H60B 105(7) . . ?
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
Ru1 N2 1.972(4) . ?
Ru1 N8 1.973(4) . ?
Ru1 N9 2.061(4) . ?
Ru1 N7 2.062(4) . ?
Ru1 N1 2.074(3) . ?
Ru1 N3 2.075(3) . ?
N1 C1 1.349(6) . ?
N1 C5 1.355(6) . ?
N2 C6 1.360(5) . ?
N2 C10 1.363(5) . ?
N3 C15 1.356(6) . ?
N3 C11 1.364(6) . ?
N4 C8 1.359(6) . ?
N4 N5 1.366(5) . ?
N4 H4B 0.8800 . ?
N5 C16 1.278(6) . ?
N6 C19 1.337(9) . ?
N6 C20 1.339(9) . ?
N7 C22 1.348(6) . ?
N7 C26 1.366(6) . ?
N8 C27 1.357(5) . ?
N8 C31 1.357(6) . ?
N9 C36 1.347(6) . ?
N9 C32 1.369(6) . ?
N10 N11 1.357(5) . ?
N10 C29 1.365(6) . ?
N10 H10A 0.8800 . ?
N11 C37 1.284(6) . ?
N12 C41 1.341(8) . ?
N12 C40 1.353(8) . ?
C1 C2 1.388(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.369(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.487(6) . ?
C6 C7 1.370(6) . ?
C7 C8 1.405(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.413(6) . ?
C9 C10 1.373(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.487(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.394(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.460(7) . ?
C16 H16A 0.9500 . ?
C17 C21 1.389(8) . ?
C17 C18 1.396(8) . ?
C18 C19 1.379(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.478(6) . ?
C27 C28 1.374(6) . ?
C28 C29 1.402(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.413(6) . ?
C30 C31 1.366(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.481(6) . ?
C32 C33 1.398(6) . ?
C33 C34 1.382(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.373(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.463(7) . ?
C37 H37A 0.9500 . ?
C38 C42 1.391(7) . ?
C38 C39 1.400(8) . ?
C39 C40 1.376(7) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.380(7) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N100 O11 1.167(8) . ?
N100 O13 1.195(7) . ?
N100 O12 1.317(8) . ?
N200 O21 1.203(7) . ?
N200 O22 1.210(6) . ?
N200 O23 1.248(6) . ?
O30 H30C 0.93(8) . ?
O30 H30D 0.8400 . ?
O40 H40C 0.90(7) . ?
O40 H40D 0.96(7) . ?
O50 H50B 0.75(7) . ?
O50 H50A 1.04(7) . ?
O60 H60A 0.85(7) . ?
O60 H60B 0.75(7) . ?
