#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311189.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_4311189
loop_
_publ_author_name
'Sheba D. Bergman'
'Dvora Reshef'
'Limor Frish'
'Yoram Cohen'
'Israel Goldberg'
'Moshe Kol'
_publ_section_title
;
 From Eilatin to Isoeilatin: A Skeletal Rearrangement Strongly Influences
 π-Stacking of Ru(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3792
_journal_page_last               3794
_journal_paper_doi               10.1021/ic049806g
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '(C44 H28 N8 Ru),(Cl2),3(C H4 O),(H2 O)'
_chemical_formula_sum            'C47 H42 Cl2 N8 O4 Ru'
_chemical_formula_weight         954.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.485(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9150(12)
_cell_length_b                   14.6850(16)
_cell_length_c                   16.1380(19)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      1.82
_cell_volume                     4111.3(7)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.6 deg. 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9430
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.144
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+4.0395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                5887
_reflns_number_total             9430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049806gsi20040217_095636_2.cif
_cod_data_source_block           mk96
_cod_database_code               4311189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru Ru 0.23247(2) 0.43645(2) 0.37852(2) 0.02560(13) Uani 1 1 d . . .
N1 N 0.1330(2) 0.3740(2) 0.3684(2) 0.0257(8) Uani 1 1 d . . .
C2 C 0.1197(3) 0.2828(3) 0.3717(3) 0.0274(10) Uani 1 1 d . . .
H2 H 0.1554 0.2412 0.3648 0.033 Uiso 1 1 calc R . .
C3 C 0.0581(3) 0.2484(3) 0.3843(3) 0.0281(10) Uani 1 1 d . . .
H3 H 0.0522 0.1844 0.3874 0.034 Uiso 1 1 calc R . .
C4 C 0.0026(3) 0.3083(3) 0.3929(3) 0.0282(10) Uani 1 1 d . . .
C5 C -0.0628(3) 0.2808(3) 0.4124(3) 0.0285(10) Uani 1 1 d . . .
C6 C -0.0786(3) 0.1893(3) 0.4262(3) 0.0312(11) Uani 1 1 d . . .
H6 H -0.0462 0.1419 0.4214 0.037 Uiso 1 1 calc R . .
C7 C -0.1403(3) 0.1688(3) 0.4464(3) 0.0341(11) Uani 1 1 d . . .
H7 H -0.1501 0.1073 0.4566 0.041 Uiso 1 1 calc R . .
C8 C -0.1896(3) 0.2383(3) 0.4523(3) 0.0331(11) Uani 1 1 d . . .
H8 H -0.2327 0.2232 0.4657 0.040 Uiso 1 1 calc R . .
C9 C -0.1755(3) 0.3275(3) 0.4387(3) 0.0321(11) Uani 1 1 d . . .
H9 H -0.2089 0.3739 0.4429 0.039 Uiso 1 1 calc R . .
C10 C -0.1117(3) 0.3507(3) 0.4187(3) 0.0275(10) Uani 1 1 d . . .
N11 N -0.1009(2) 0.4422(2) 0.4078(2) 0.0272(8) Uani 1 1 d . . .
C12 C -0.0418(3) 0.4668(3) 0.3900(3) 0.0272(10) Uani 1 1 d . . .
C13 C -0.0300(2) 0.5649(3) 0.3770(3) 0.0262(9) Uani 1 1 d . . .
N14 N -0.0818(2) 0.6244(2) 0.3807(3) 0.0298(9) Uani 1 1 d . . .
C15 C -0.0697(3) 0.7131(3) 0.3680(3) 0.0313(11) Uani 1 1 d . . .
H15 H -0.1071 0.7557 0.3693 0.038 Uiso 1 1 calc R . .
C16 C -0.0078(3) 0.7468(3) 0.3534(3) 0.0295(10) Uani 1 1 d . . .
H16 H -0.0023 0.8103 0.3464 0.035 Uiso 1 1 calc R . .
C17 C 0.0469(3) 0.6848(3) 0.3493(3) 0.0272(10) Uani 1 1 d . . .
C18 C 0.1142(3) 0.7093(3) 0.3323(3) 0.0275(10) Uani 1 1 d . . .
C19 C 0.1302(3) 0.8003(3) 0.3169(3) 0.0324(11) Uani 1 1 d . . .
H19 H 0.0977 0.8481 0.3206 0.039 Uiso 1 1 calc R . .
C20 C 0.1923(3) 0.8197(3) 0.2969(3) 0.0373(12) Uani 1 1 d . . .
H20 H 0.2032 0.8812 0.2881 0.045 Uiso 1 1 calc R . .
C21 C 0.2398(3) 0.7506(3) 0.2893(3) 0.0373(12) Uani 1 1 d . . .
H21 H 0.2812 0.7647 0.2723 0.045 Uiso 1 1 calc R . .
C22 C 0.2266(3) 0.6621(3) 0.3065(3) 0.0323(11) Uani 1 1 d . . .
H22 H 0.2595 0.6152 0.3021 0.039 Uiso 1 1 calc R . .
C23 C 0.1651(3) 0.6400(3) 0.3305(3) 0.0269(10) Uani 1 1 d . . .
N24 N 0.1561(2) 0.5487(2) 0.3510(2) 0.0261(8) Uani 1 1 d . . .
C25 C 0.0913(2) 0.5279(3) 0.3607(3) 0.0245(9) Uani 1 1 d . . .
C26 C 0.0785(2) 0.4323(3) 0.3715(3) 0.0252(9) Uani 1 1 d . . .
C27 C 0.0132(2) 0.4021(3) 0.3840(3) 0.0262(10) Uani 1 1 d . . .
C28 C 0.0354(3) 0.5919(3) 0.3618(3) 0.0267(10) Uani 1 1 d . . .
N29 N 0.2128(2) 0.4057(3) 0.2470(3) 0.0276(8) Uani 1 1 d . . .
C30 C 0.1605(3) 0.4451(3) 0.1723(3) 0.0321(11) Uani 1 1 d . . .
H30 H 0.1261 0.4889 0.1788 0.038 Uiso 1 1 calc R . .
C31 C 0.1553(3) 0.4240(3) 0.0864(3) 0.0347(11) Uani 1 1 d . . .
H31 H 0.1175 0.4523 0.0348 0.042 Uiso 1 1 calc R . .
C32 C 0.2060(3) 0.3610(3) 0.0768(3) 0.0370(12) Uani 1 1 d . . .
H32 H 0.2054 0.3481 0.0188 0.044 Uiso 1 1 calc R . .
C33 C 0.2576(3) 0.3168(3) 0.1527(3) 0.0327(11) Uani 1 1 d . . .
H33 H 0.2918 0.2722 0.1471 0.039 Uiso 1 1 calc R . .
C34 C 0.2588(3) 0.3383(3) 0.2365(3) 0.0307(11) Uani 1 1 d . . .
C35 C 0.3057(3) 0.2907(3) 0.3204(3) 0.0305(10) Uani 1 1 d . . .
C36 C 0.3532(3) 0.2174(3) 0.3243(3) 0.0369(12) Uani 1 1 d . . .
H36 H 0.3602 0.1989 0.2717 0.044 Uiso 1 1 calc R . .
C37 C 0.3901(3) 0.1714(4) 0.4045(4) 0.0423(13) Uani 1 1 d . . .
H37 H 0.4229 0.1213 0.4079 0.051 Uiso 1 1 calc R . .
C38 C 0.3785(3) 0.1999(3) 0.4803(4) 0.0378(12) Uani 1 1 d . . .
H38 H 0.4023 0.1687 0.5361 0.045 Uiso 1 1 calc R . .
C39 C 0.3317(3) 0.2746(3) 0.4729(3) 0.0321(11) Uani 1 1 d . . .
H39 H 0.3244 0.2945 0.5249 0.039 Uiso 1 1 calc R . .
N40 N 0.2964(2) 0.3199(3) 0.3954(3) 0.0274(8) Uani 1 1 d . . .
N41 N 0.3371(2) 0.5041(2) 0.4097(3) 0.0296(9) Uani 1 1 d . . .
C42 C 0.3734(3) 0.5171(3) 0.3543(3) 0.0339(11) Uani 1 1 d . . .
H42 H 0.3538 0.4881 0.2969 0.041 Uiso 1 1 calc R . .
C43 C 0.4381(3) 0.5710(3) 0.3772(4) 0.0390(12) Uani 1 1 d . . .
H43 H 0.4616 0.5800 0.3357 0.047 Uiso 1 1 calc R . .
C44 C 0.4682(3) 0.6117(4) 0.4613(4) 0.0418(13) Uani 1 1 d . . .
H44 H 0.5115 0.6512 0.4776 0.050 Uiso 1 1 calc R . .
C45 C 0.4346(3) 0.5941(3) 0.5210(4) 0.0383(12) Uani 1 1 d . . .
H45 H 0.4559 0.6194 0.5801 0.046 Uiso 1 1 calc R . .
C46 C 0.3696(3) 0.5393(3) 0.4951(3) 0.0321(11) Uani 1 1 d . . .
C47 C 0.3323(3) 0.5119(3) 0.5553(3) 0.0304(10) Uani 1 1 d . . .
C48 C 0.3625(3) 0.5316(4) 0.6471(3) 0.0366(12) Uani 1 1 d . . .
H48 H 0.4083 0.5666 0.6732 0.044 Uiso 1 1 calc R . .
C49 C 0.3255(3) 0.4997(4) 0.7006(3) 0.0395(12) Uani 1 1 d . . .
H49 H 0.3458 0.5119 0.7636 0.047 Uiso 1 1 calc R . .
C50 C 0.2590(3) 0.4502(3) 0.6604(3) 0.0333(11) Uani 1 1 d . . .
H50 H 0.2323 0.4280 0.6952 0.040 Uiso 1 1 calc R . .
C51 C 0.2312(3) 0.4332(3) 0.5688(3) 0.0271(10) Uani 1 1 d . . .
H51 H 0.1850 0.3991 0.5417 0.033 Uiso 1 1 calc R . .
N52 N 0.2665(2) 0.4625(2) 0.5160(2) 0.0274(8) Uani 1 1 d . . .
O53 O 0.1940(3) 0.0785(3) 0.3660(3) 0.0605(11) Uani 1 1 d . . .
H53 H 0.1383 0.0640 0.3425 0.091 Uiso 1 1 d R . .
C54 C 0.2531(5) 0.0146(6) 0.4288(7) 0.100(3) Uani 1 1 d . . .
H54A H 0.2841 0.0466 0.4849 0.151 Uiso 1 1 calc R . .
H54B H 0.2867 -0.0073 0.4000 0.151 Uiso 1 1 calc R . .
H54C H 0.2271 -0.0373 0.4427 0.151 Uiso 1 1 calc R . .
O55 O 0.5394(3) 0.0543(3) 0.5795(3) 0.0750(14) Uani 1 1 d . . .
H55 H 0.5728 -0.0085 0.5990 0.112 Uiso 1 1 d R . .
C56 C 0.5748(7) 0.1366(8) 0.5852(10) 0.177(6) Uani 1 1 d . . .
H56A H 0.5701 0.1727 0.6338 0.265 Uiso 1 1 calc R . .
H56B H 0.5504 0.1691 0.5277 0.265 Uiso 1 1 calc R . .
H56C H 0.6295 0.1269 0.5982 0.265 Uiso 1 1 calc R . .
O57 O 0.5358(3) 0.1117(5) 0.3342(4) 0.0989(18) Uani 1 1 d . . .
H57 H 0.5022 0.1483 0.3012 0.148 Uiso 1 1 calc R . .
C58 C 0.6088(8) 0.1556(9) 0.3699(9) 0.155(5) Uiso 1 1 d . . .
H58A H 0.6056 0.2134 0.3382 0.233 Uiso 1 1 calc R . .
H58B H 0.6473 0.1163 0.3616 0.233 Uiso 1 1 calc R . .
H58C H 0.6237 0.1674 0.4345 0.233 Uiso 1 1 calc R . .
O59 O 0.4350(3) 0.1972(3) 0.1774(3) 0.0660(12) Uani 1 1 d . . .
H59A H 0.4781 0.1927 0.2287 0.099 Uiso 1 1 d R . .
H59B H 0.4424 0.2681 0.1809 0.099 Uiso 1 1 d R . .
Cl1 Cl 0.03461(7) 0.00337(8) 0.35565(8) 0.0350(3) Uani 1 1 d . . .
Cl2 Cl 0.44538(9) 0.41125(12) 0.20387(11) 0.0602(4) 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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Ru N40 96.39(14) . . ?
N1 Ru N29 92.11(14) . . ?
N40 Ru N29 78.93(15) . . ?
N1 Ru N52 92.94(14) . . ?
N40 Ru N52 95.53(14) . . ?
N29 Ru N52 172.90(14) . . ?
N1 Ru N41 171.11(14) . . ?
N40 Ru N41 85.01(14) . . ?
N29 Ru N41 96.77(15) . . ?
N52 Ru N41 78.18(15) . . ?
N1 Ru N24 78.64(14) . . ?
N40 Ru N24 173.71(14) . . ?
N29 Ru N24 97.27(14) . . ?
N52 Ru N24 88.63(14) . . ?
N41 Ru N24 100.50(14) . . ?
C26 N1 C2 117.5(4) . . ?
C26 N1 Ru 113.8(3) . . ?
C2 N1 Ru 128.0(3) . . ?
C3 C2 N1 123.6(4) . . ?
C3 C2 H2 118.2 . . ?
N1 C2 H2 118.2 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C27 C4 C3 117.1(4) . . ?
C27 C4 C5 117.6(4) . . ?
C3 C4 C5 125.3(4) . . ?
C6 C5 C10 119.6(4) . . ?
C6 C5 C4 123.4(4) . . ?
C10 C5 C4 117.0(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N11 C10 C9 116.6(4) . . ?
N11 C10 C5 124.3(4) . . ?
C9 C10 C5 119.1(4) . . ?
C12 N11 C10 118.5(4) . . ?
N11 C12 C27 122.3(4) . . ?
N11 C12 C13 119.1(4) . . ?
C27 C12 C13 118.6(4) . . ?
N14 C13 C28 122.4(4) . . ?
N14 C13 C12 118.4(4) . . ?
C28 C13 C12 119.2(4) . . ?
C13 N14 C15 117.0(4) . . ?
N14 C15 C16 125.4(4) . . ?
N14 C15 H15 117.3 . . ?
C16 C15 H15 117.3 . . ?
C15 C16 C17 118.0(4) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C16 C17 C28 117.7(4) . . ?
C16 C17 C18 124.6(4) . . ?
C28 C17 C18 117.7(4) . . ?
C23 C18 C19 118.9(4) . . ?
C23 C18 C17 118.8(4) . . ?
C19 C18 C17 122.3(4) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 N24 118.4(4) . . ?
C22 C23 C18 119.2(4) . . ?
N24 C23 C18 122.4(4) . . ?
C25 N24 C23 116.7(4) . . ?
C25 N24 Ru 112.3(3) . . ?
C23 N24 Ru 130.8(3) . . ?
N24 C25 C28 125.1(4) . . ?
N24 C25 C26 116.3(4) . . ?
C28 C25 C26 118.6(4) . . ?
N1 C26 C27 122.2(4) . . ?
N1 C26 C25 116.2(4) . . ?
C27 C26 C25 121.6(4) . . ?
C26 C27 C4 119.6(4) . . ?
C26 C27 C12 120.1(4) . . ?
C4 C27 C12 120.2(4) . . ?
C17 C28 C13 119.5(4) . . ?
C17 C28 C25 118.8(4) . . ?
C13 C28 C25 121.7(4) . . ?
C30 N29 C34 118.4(4) . . ?
C30 N29 Ru 126.6(3) . . ?
C34 N29 Ru 115.0(3) . . ?
N29 C30 C31 122.2(4) . . ?
N29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 119.0(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 119.3(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N29 C34 C33 121.4(4) . . ?
N29 C34 C35 114.2(4) . . ?
C33 C34 C35 124.4(4) . . ?
N40 C35 C36 121.0(4) . . ?
N40 C35 C34 115.2(4) . . ?
C36 C35 C34 123.6(4) . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 118.7(5) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
N40 C39 C38 122.6(5) . . ?
N40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 N40 C35 118.8(4) . . ?
C39 N40 Ru 126.0(3) . . ?
C35 N40 Ru 115.1(3) . . ?
C42 N41 C46 118.3(4) . . ?
C42 N41 Ru 126.5(3) . . ?
C46 N41 Ru 115.2(3) . . ?
N41 C42 C43 122.6(5) . . ?
N41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C44 119.1(5) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N41 C46 C45 120.8(4) . . ?
N41 C46 C47 114.9(4) . . ?
C45 C46 C47 124.2(5) . . ?
N52 C47 C48 121.3(4) . . ?
N52 C47 C46 115.5(4) . . ?
C48 C47 C46 123.1(4) . . ?
C47 C48 C49 119.8(5) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 118.5(5) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C49 C50 C51 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
N52 C51 C50 123.2(4) . . ?
N52 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
C51 N52 C47 117.9(4) . . ?
C51 N52 Ru 126.5(3) . . ?
C47 N52 Ru 115.5(3) . . ?
C54 O53 H53 121.1 . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 O55 H55 121.0 . . ?
O55 C56 H56A 109.5 . . ?
O55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 O57 H57 109.5 . . ?
O57 C58 H58A 109.5 . . ?
O57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A O59 H59B 88.4 . . ?
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
Ru N1 2.040(4) . ?
Ru N40 2.050(4) . ?
Ru N29 2.054(4) . ?
Ru N52 2.085(4) . ?
Ru N41 2.088(4) . ?
Ru N24 2.119(4) . ?
N1 C26 1.356(6) . ?
N1 C2 1.368(6) . ?
C2 C3 1.356(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(6) . ?
C3 H3 0.9500 . ?
C4 C27 1.407(6) . ?
C4 C5 1.450(6) . ?
C5 C6 1.414(6) . ?
C5 C10 1.411(6) . ?
C6 C7 1.365(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(6) . ?
C9 H9 0.9500 . ?
C10 N11 1.382(6) . ?
N11 C12 1.311(6) . ?
C12 C27 1.440(6) . ?
C12 C13 1.485(6) . ?
C13 N14 1.331(6) . ?
C13 C28 1.411(6) . ?
N14 C15 1.352(6) . ?
C15 C16 1.375(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(6) . ?
C16 H16 0.9500 . ?
C17 C28 1.408(6) . ?
C17 C18 1.450(6) . ?
C18 C23 1.409(6) . ?
C18 C19 1.413(6) . ?
C19 C20 1.366(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(6) . ?
C22 H22 0.9500 . ?
C23 N24 1.408(5) . ?
N24 C25 1.330(5) . ?
C25 C28 1.420(6) . ?
C25 C26 1.448(6) . ?
C26 C27 1.401(6) . ?
N29 C30 1.347(6) . ?
N29 C34 1.372(6) . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.466(7) . ?
C35 N40 1.359(6) . ?
C35 C36 1.387(7) . ?
C36 C37 1.377(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(7) . ?
C38 H38 0.9500 . ?
C39 N40 1.336(6) . ?
C39 H39 0.9500 . ?
N41 C42 1.342(6) . ?
N41 C46 1.368(6) . ?
C42 C43 1.378(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.466(7) . ?
C47 N52 1.360(6) . ?
C47 C48 1.388(7) . ?
C48 C49 1.393(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(7) . ?
C50 H50 0.9500 . ?
C51 N52 1.343(6) . ?
C51 H51 0.9500 . ?
O53 C54 1.502(10) . ?
O53 H53 0.9888 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O55 C56 1.367(11) . ?
O55 H55 1.0905 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O57 C58 1.421(13) . ?
O57 H57 0.8400 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O59 H59A 0.9044 . ?
O59 H59B 1.0481 . ?
