#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:20:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179056 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/18/4301850.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_4301850
loop_
_publ_author_name
'Hoi-Ki Kwong'
'Wai-Lun Man'
'Jing Xiang'
'Wing-Tak Wong'
'Tai-Chu Lau'
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong,
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T. C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
Reaction of a (Salen)ruthenium(VI) Nitrido Complex with Isocyanide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3080
_journal_page_last               3086
_journal_paper_doi               10.1021/ic802338f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H42 N4 O2 Ru, C H Cl3'
_chemical_formula_sum            'C35 H43 Cl3 N4 O2 Ru'
_chemical_formula_weight         759.15
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-30
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.242(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.738(5)
_cell_length_b                   11.2485(16)
_cell_length_c                   24.606(4)
_cell_measurement_reflns_used    24362
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.66
_cell_volume                     7118.0(19)
_computing_cell_refinement       'SAINT v7.34A(Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SAMRT 1000 CCD'
_diffrn_measurement_method       'ω & φ 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23684
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0584
_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)+(0.1095P)²+17.9814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                6392
_reflns_number_total             8116
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic802338f_si_005.cif
_cod_data_source_block           4b
_cod_original_cell_volume        7118.0(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Ru1 Ru 0.110190(12) 0.18733(3) 0.400150(17) 0.04592(14) Uani 1 1 d . A .
O1 O 0.12328(13) 0.3571(3) 0.44476(18) 0.0614(8) Uani 1 1 d . . .
C1 C 0.15040(17) 0.4350(4) 0.4439(2) 0.0541(9) Uani 1 1 d . . .
C2 C 0.1460(2) 0.5566(4) 0.4559(3) 0.0649(11) Uani 1 1 d . . .
H2 H 0.1241 0.5754 0.4640 0.078 Uiso 1 1 calc R . .
C3 C 0.1722(2) 0.6458(5) 0.4559(3) 0.0746(14) Uani 1 1 d . . .
H3 H 0.1682 0.7234 0.4645 0.089 Uiso 1 1 calc R . .
C4 C 0.2050(2) 0.6227(5) 0.4432(3) 0.0756(15) Uani 1 1 d . . .
H4 H 0.2223 0.6843 0.4422 0.091 Uiso 1 1 calc R . .
C5 C 0.21110(18) 0.5075(4) 0.4324(2) 0.0637(11) Uani 1 1 d . . .
H5 H 0.2338 0.4920 0.4253 0.076 Uiso 1 1 calc R . .
C6 C 0.18457(16) 0.4110(4) 0.4315(2) 0.0528(9) Uani 1 1 d . . .
C7 C 0.19382(16) 0.2971(4) 0.4158(2) 0.0532(9) Uani 1 1 d . . .
H7 H 0.2202 0.2928 0.4151 0.064 Uiso 1 1 calc R . .
N1 N 0.16890(13) 0.2000(3) 0.40251(18) 0.0477(7) Uani 1 1 d . . .
C8 C 0.17920(16) 0.0860(4) 0.3844(2) 0.0539(9) Uani 1 1 d . . .
H8 H 0.2000 0.0369 0.4289 0.065 Uiso 1 1 calc R . .
C9 C 0.2084(2) 0.0934(5) 0.3585(3) 0.0677(12) Uani 1 1 d . . .
H9A H 0.2424 0.1282 0.3967 0.081 Uiso 1 1 calc R . .
H9B H 0.1894 0.1440 0.3155 0.081 Uiso 1 1 calc R . .
C10 C 0.2144(2) -0.0311(6) 0.3398(4) 0.0839(16) Uani 1 1 d . . .
H10A H 0.2313 -0.0248 0.3206 0.101 Uiso 1 1 calc R . .
H10B H 0.2365 -0.0785 0.3842 0.101 Uiso 1 1 calc R . .
C11 C 0.1628(3) -0.0927(5) 0.2841(4) 0.0843(16) Uani 1 1 d . . .
H11A H 0.1687 -0.1725 0.2760 0.101 Uiso 1 1 calc R . .
H11B H 0.1423 -0.0502 0.2379 0.101 Uiso 1 1 calc R . .
C12 C 0.1326(2) -0.0996(4) 0.3085(3) 0.0705(12) Uani 1 1 d . . .
H12A H 0.0987 -0.1346 0.2697 0.085 Uiso 1 1 calc R . .
H12B H 0.1511 -0.1500 0.3515 0.085 Uiso 1 1 calc R . .
C13 C 0.12598(17) 0.0230(4) 0.3262(2) 0.0526(9) Uani 1 1 d . . .
H13 H 0.1059 0.0701 0.2810 0.063 Uiso 1 1 calc R . .
N2 N 0.09877(13) 0.0303(3) 0.35320(18) 0.0481(7) Uani 1 1 d . . .
C14 C 0.07090(18) -0.0544(4) 0.3458(3) 0.0578(10) Uani 1 1 d . . .
H14 H 0.0693 -0.1244 0.3242 0.069 Uiso 1 1 calc R . .
C15 C 0.04149(17) -0.0499(4) 0.3685(2) 0.0570(10) Uani 1 1 d . . .
C16 C 0.0224(2) -0.1603(5) 0.3690(3) 0.0776(15) Uani 1 1 d . . .
H16 H 0.0294 -0.2286 0.3557 0.093 Uiso 1 1 calc R . .
C17 C -0.0062(3) -0.1696(5) 0.3887(4) 0.0893(19) Uani 1 1 d . . .
H17 H -0.0185 -0.2432 0.3885 0.107 Uiso 1 1 calc R . .
C18 C -0.0165(2) -0.0692(5) 0.4087(3) 0.0801(15) Uani 1 1 d . . .
H18 H -0.0358 -0.0753 0.4223 0.096 Uiso 1 1 calc R . .
C19 C 0.00111(19) 0.0398(5) 0.4090(3) 0.0657(12) Uani 1 1 d . . .
H19 H -0.0070 0.1063 0.4220 0.079 Uiso 1 1 calc R . .
C20 C 0.03155(16) 0.0549(4) 0.3899(2) 0.0551(9) Uani 1 1 d . . .
O2 O 0.04866(13) 0.1618(3) 0.3953(2) 0.0610(8) Uani 1 1 d . . .
C21 C 0.06641(15) 0.2677(3) 0.3011(2) 0.0480(8) Uani 1 1 d . . .
N3 N 0.04695(14) 0.3170(3) 0.2474(2) 0.0566(9) Uani 1 1 d . . .
C22 C 0.02534(19) 0.3799(4) 0.1800(2) 0.0634(11) Uani 1 1 d . . .
H22 H -0.0084 0.3452 0.1386 0.076 Uiso 1 1 calc R . .
C23 C 0.0181(2) 0.5095(4) 0.1875(3) 0.0703(13) Uani 1 1 d . . .
H23A H -0.0024 0.5156 0.2011 0.084 Uiso 1 1 calc R . .
H23B H -0.0009 0.5488 0.1405 0.084 Uiso 1 1 calc R . .
C24 C 0.0700(2) 0.5716(5) 0.2450(3) 0.0802(16) Uani 1 1 d . . .
H24A H 0.0640 0.6555 0.2459 0.096 Uiso 1 1 calc R . .
H24B H 0.0871 0.5387 0.2930 0.096 Uiso 1 1 calc R . .
C25 C 0.1049(3) 0.5575(6) 0.2294(3) 0.096(2) Uani 1 1 d . . .
H25A H 0.0896 0.5981 0.1840 0.116 Uiso 1 1 calc R . .
H25B H 0.1383 0.5942 0.2686 0.116 Uiso 1 1 calc R . .
C26 C 0.1129(2) 0.4297(6) 0.2232(3) 0.0870(17) Uani 1 1 d . . .
H26A H 0.1326 0.3919 0.2707 0.104 Uiso 1 1 calc R . .
H26B H 0.1330 0.4239 0.2091 0.104 Uiso 1 1 calc R . .
C27 C 0.0621(3) 0.3649(6) 0.1676(3) 0.0806(15) Uani 1 1 d . . .
H27A H 0.0691 0.2809 0.1693 0.097 Uiso 1 1 calc R . .
H27B H 0.0453 0.3938 0.1189 0.097 Uiso 1 1 calc R . .
C28 C 0.15269(19) 0.1098(4) 0.4976(3) 0.0606(10) Uani 1 1 d D . .
N4A N 0.1709(10) 0.057(2) 0.5486(10) 0.121(3) Uani 0.522(9) 1 d PD A 1
C29A C 0.1767(6) -0.0198(18) 0.6036(10) 0.121(3) Uani 0.522(9) 1 d PD A 1
H29A H 0.1859 0.0387 0.6402 0.146 Uiso 0.522(9) 1 calc PR A 1
C30A C 0.2283(7) -0.0927(18) 0.6473(10) 0.121(3) Uani 0.522(9) 1 d P A 1
H30A H 0.2297 -0.1318 0.6135 0.146 Uiso 0.522(9) 1 calc PR A 1
H30B H 0.2580 -0.0399 0.6784 0.146 Uiso 0.522(9) 1 calc PR A 1
C31A C 0.2299(6) -0.1849(15) 0.6941(9) 0.121(3) Uani 0.522(9) 1 d P A 1
H31A H 0.2520 -0.2494 0.7030 0.146 Uiso 0.522(9) 1 calc PR A 1
H31B H 0.2470 -0.1484 0.7413 0.146 Uiso 0.522(9) 1 calc PR A 1
C32A C 0.1841(6) -0.2350(17) 0.6694(9) 0.121(3) Uani 0.522(9) 1 d P A 1
H32A H 0.1794 -0.3090 0.6453 0.146 Uiso 0.522(9) 1 calc PR A 1
H32B H 0.1898 -0.2561 0.7126 0.146 Uiso 0.522(9) 1 calc PR A 1
C33A C 0.1386(6) -0.1770(16) 0.6241(9) 0.121(3) Uani 0.522(9) 1 d P A 1
H33A H 0.1302 -0.1535 0.6530 0.146 Uiso 0.522(9) 1 calc PR A 1
H33B H 0.1125 -0.2346 0.5885 0.146 Uiso 0.522(9) 1 calc PR A 1
C34A C 0.1311(7) -0.071(2) 0.5825(10) 0.121(3) Uani 0.522(9) 1 d P A 1
H34A H 0.1083 -0.0931 0.5310 0.146 Uiso 0.522(9) 1 calc PR A 1
H34B H 0.1133 -0.0114 0.5869 0.146 Uiso 0.522(9) 1 calc PR A 1
N4B N 0.1747(14) 0.067(2) 0.5551(10) 0.127(3) Uani 0.478(9) 1 d PD A 2
C29B C 0.2158(8) 0.0076(18) 0.6356(10) 0.127(3) Uani 0.478(9) 1 d PD A 2
H29B H 0.2493 0.0487 0.6690 0.153 Uiso 0.478(9) 1 calc PR A 2
C30B C 0.2204(11) -0.133(2) 0.6280(14) 0.127(3) Uani 0.478(9) 1 d P A 2
H30C H 0.2250 -0.1426 0.5935 0.153 Uiso 0.478(9) 1 calc PR A 2
H30D H 0.2520 -0.1609 0.6752 0.153 Uiso 0.478(9) 1 calc PR A 2
C31B C 0.1780(8) -0.2133(19) 0.6047(12) 0.127(3) Uani 0.478(9) 1 d P A 2
H31C H 0.1714 -0.2714 0.5701 0.153 Uiso 0.478(9) 1 calc PR A 2
H31D H 0.1878 -0.2553 0.6468 0.153 Uiso 0.478(9) 1 calc PR A 2
C32B C 0.1382(9) -0.153(2) 0.5752(12) 0.127(3) Uani 0.478(9) 1 d P A 2
H32C H 0.1119 -0.2063 0.5644 0.153 Uiso 0.478(9) 1 calc PR A 2
H32D H 0.1259 -0.1253 0.5285 0.153 Uiso 0.478(9) 1 calc PR A 2
C33B C 0.1402(9) -0.042(2) 0.6158(13) 0.127(3) Uani 0.478(9) 1 d P A 2
H33C H 0.1099 0.0071 0.5806 0.153 Uiso 0.478(9) 1 calc PR A 2
H33D H 0.1391 -0.0690 0.6522 0.153 Uiso 0.478(9) 1 calc PR A 2
C34B C 0.1858(8) 0.0260(19) 0.6507(12) 0.127(3) Uani 0.478(9) 1 d P A 2
H34C H 0.1754 0.1089 0.6403 0.153 Uiso 0.478(9) 1 calc PR A 2
H34D H 0.2076 0.0155 0.7032 0.153 Uiso 0.478(9) 1 calc PR A 2
C1SA C 0.1062(5) 0.6226(13) 0.0483(8) 0.1372(14) Uani 0.616(10) 1 d PD B 1
H1SA H 0.1022 0.6439 0.0062 0.165 Uiso 0.616(10) 1 calc PR B 1
Cl1A Cl 0.1702(2) 0.5973(5) 0.1189(3) 0.1372(14) Uani 0.616(10) 1 d PD B 1
Cl2A Cl 0.0668(3) 0.7174(5) 0.0464(4) 0.1372(14) Uani 0.616(10) 1 d PD B 1
Cl3A Cl 0.0783(2) 0.4750(5) 0.0292(3) 0.1372(14) Uani 0.616(10) 1 d PD B 1
C1SB C 0.1065(7) 0.6309(17) 0.0501(11) 0.139(2) Uani 0.384(10) 1 d PD B 2
H1SB H 0.1086 0.6515 0.0135 0.167 Uiso 0.384(10) 1 calc PR B 2
Cl1B Cl 0.1645(3) 0.6091(9) 0.1356(5) 0.139(2) Uani 0.384(10) 1 d PD B 2
Cl2B Cl 0.0977(4) 0.7510(9) 0.0846(6) 0.139(2) Uani 0.384(10) 1 d PD B 2
Cl3B Cl 0.0640(3) 0.5072(10) 0.0246(5) 0.139(2) Uani 0.384(10) 1 d PD B 2
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'
Cl Cl 0.1484 0.1585 '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
C28 Ru1 N2 90.42(17) . . ?
C28 Ru1 N1 94.61(16) . . ?
N2 Ru1 N1 83.24(13) . . ?
C28 Ru1 C21 179.25(18) . . ?
N2 Ru1 C21 90.13(15) . . ?
N1 Ru1 C21 85.96(14) . . ?
C28 Ru1 O2 84.78(17) . . ?
N2 Ru1 O2 92.74(13) . . ?
N1 Ru1 O2 175.93(13) . . ?
C21 Ru1 O2 94.68(14) . . ?
C28 Ru1 O1 92.54(17) . . ?
N2 Ru1 O1 175.79(11) . . ?
N1 Ru1 O1 93.55(13) . . ?
C21 Ru1 O1 86.93(14) . . ?
O2 Ru1 O1 90.50(12) . . ?
C1 O1 Ru1 120.8(3) . . ?
O1 C1 C2 117.6(4) . . ?
O1 C1 C6 126.1(4) . . ?
C2 C1 C6 116.2(4) . . ?
C3 C2 C1 122.9(5) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 115.3(4) . . ?
C5 C6 C1 118.4(4) . . ?
C7 C6 C1 126.2(4) . . ?
N1 C7 C6 126.1(4) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C7 N1 C8 123.6(4) . . ?
C7 N1 Ru1 124.2(3) . . ?
C8 N1 Ru1 112.2(2) . . ?
N1 C8 C9 116.3(4) . . ?
N1 C8 C13 107.2(3) . . ?
C9 C8 C13 110.7(4) . . ?
N1 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C13 C8 H8 107.4 . . ?
C8 C9 C10 109.9(4) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 112.0(4) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 112.3(5) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 110.3(4) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 116.6(3) . . ?
N2 C13 C8 106.5(3) . . ?
C12 C13 C8 111.5(4) . . ?
N2 C13 H13 107.3 . . ?
C12 C13 H13 107.3 . . ?
C8 C13 H13 107.3 . . ?
C14 N2 C13 123.0(4) . . ?
C14 N2 Ru1 125.2(3) . . ?
C13 N2 Ru1 111.7(2) . . ?
N2 C14 C15 125.2(4) . . ?
N2 C14 H14 117.4 . . ?
C15 C14 H14 117.4 . . ?
C16 C15 C20 119.5(4) . . ?
C16 C15 C14 115.3(4) . . ?
C20 C15 C14 125.2(4) . . ?
C17 C16 C15 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 122.3(5) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
O2 C20 C15 126.3(4) . . ?
O2 C20 C19 117.5(4) . . ?
C15 C20 C19 116.2(4) . . ?
C20 O2 Ru1 120.8(3) . . ?
N3 C21 Ru1 172.0(3) . . ?
C21 N3 C22 176.3(4) . . ?
N3 C22 C27 108.4(4) . . ?
N3 C22 C23 109.2(4) . . ?
C27 C22 C23 111.5(4) . . ?
N3 C22 H22 109.2 . . ?
C27 C22 H22 109.2 . . ?
C23 C22 H22 109.2 . . ?
C22 C23 C24 111.5(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.6(5) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.4(5) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 112.0(5) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C22 113.3(5) . . ?
C26 C27 H27A 108.9 . . ?
C22 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C22 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N4A C28 Ru1 170.6(15) . . ?
N4B C28 Ru1 174.7(19) . . ?
C28 N4A C29A 161(2) . . ?
C34A C29A N4A 117.7(15) . . ?
C34A C29A C30A 121.3(15) . . ?
N4A C29A C30A 108.5(15) . . ?
C34A C29A H29A 101.9 . . ?
N4A C29A H29A 101.9 . . ?
C30A C29A H29A 101.9 . . ?
C31A C30A C29A 108.5(14) . . ?
C31A C30A H30A 110.0 . . ?
C29A C30A H30A 110.0 . . ?
C31A C30A H30B 110.0 . . ?
C29A C30A H30B 110.0 . . ?
H30A C30A H30B 108.4 . . ?
C32A C31A C30A 119.9(13) . . ?
C32A C31A H31A 107.3 . . ?
C30A C31A H31A 107.3 . . ?
C32A C31A H31B 107.3 . . ?
C30A C31A H31B 107.3 . . ?
H31A C31A H31B 106.9 . . ?
C33A C32A C31A 122.1(14) . . ?
C33A C32A H32A 106.8 . . ?
C31A C32A H32A 106.8 . . ?
C33A C32A H32B 106.8 . . ?
C31A C32A H32B 106.8 . . ?
H32A C32A H32B 106.7 . . ?
C32A C33A C34A 122.0(14) . . ?
C32A C33A H33A 106.8 . . ?
C34A C33A H33A 106.8 . . ?
C32A C33A H33B 106.8 . . ?
C34A C33A H33B 106.8 . . ?
H33A C33A H33B 106.7 . . ?
C29A C34A C33A 116.3(13) . . ?
C29A C34A H34A 108.2 . . ?
C33A C34A H34A 108.2 . . ?
C29A C34A H34B 108.2 . . ?
C33A C34A H34B 108.2 . . ?
H34A C34A H34B 107.4 . . ?
C28 N4B C29B 168(3) . . ?
C34B C29B C30B 110(2) . . ?
C34B C29B N4B 94(2) . . ?
C30B C29B N4B 109.7(18) . . ?
C34B C29B H29B 113.9 . . ?
C30B C29B H29B 113.9 . . ?
N4B C29B H29B 113.9 . . ?
C31B C30B C29B 120(2) . . ?
C31B C30B H30C 107.4 . . ?
C29B C30B H30C 107.4 . . ?
C31B C30B H30D 107.4 . . ?
C29B C30B H30D 107.4 . . ?
H30C C30B H30D 106.9 . . ?
C32B C31B C30B 109(2) . . ?
C32B C31B H31C 110.0 . . ?
C30B C31B H31C 110.0 . . ?
C32B C31B H31D 110.0 . . ?
C30B C31B H31D 110.0 . . ?
H31C C31B H31D 108.3 . . ?
C31B C32B C33B 120(2) . . ?
C31B C32B H32C 107.2 . . ?
C33B C32B H32C 107.2 . . ?
C31B C32B H32D 107.2 . . ?
C33B C32B H32D 107.2 . . ?
H32C C32B H32D 106.9 . . ?
C34B C33B C32B 111.8(18) . . ?
C34B C33B H33C 109.3 . . ?
C32B C33B H33C 109.3 . . ?
C34B C33B H33D 109.3 . . ?
C32B C33B H33D 109.3 . . ?
H33C C33B H33D 107.9 . . ?
C29B C34B C33B 121(2) . . ?
C29B C34B H34C 107.2 . . ?
C33B C34B H34C 107.2 . . ?
C29B C34B H34D 107.2 . . ?
C33B C34B H34D 107.2 . . ?
H34C C34B H34D 106.8 . . ?
Cl1A C1SA Cl2A 127.6(10) . . ?
Cl1A C1SA Cl3A 102.5(7) . . ?
Cl2A C1SA Cl3A 106.6(8) . . ?
Cl1A C1SA H1SA 106.2 . . ?
Cl2A C1SA H1SA 106.2 . . ?
Cl3A C1SA H1SA 106.2 . . ?
Cl1B C1SB Cl2B 87.7(10) . . ?
Cl1B C1SB Cl3B 109.5(13) . . ?
Cl2B C1SB Cl3B 113.7(12) . . ?
Cl1B C1SB H1SB 114.4 . . ?
Cl2B C1SB H1SB 114.4 . . ?
Cl3B C1SB H1SB 114.4 . . ?
C1SB Cl1B Cl2B 46.9(6) . . ?
C1SB Cl2B Cl1B 45.5(6) . . ?
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 C28 1.983(4) . ?
Ru1 N2 1.999(3) . ?
Ru1 N1 2.006(3) . ?
Ru1 C21 2.021(4) . ?
Ru1 O2 2.080(3) . ?
Ru1 O1 2.095(3) . ?
O1 C1 1.297(5) . ?
C1 C2 1.430(6) . ?
C1 C6 1.437(6) . ?
C2 C3 1.354(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(6) . ?
C7 N1 1.292(5) . ?
C7 H7 0.9300 . ?
N1 C8 1.477(5) . ?
C8 C9 1.520(6) . ?
C8 C13 1.553(6) . ?
C8 H8 0.9800 . ?
C9 C10 1.532(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.505(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.522(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.509(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.479(5) . ?
C13 H13 0.9800 . ?
N2 C14 1.281(5) . ?
C14 C15 1.458(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.413(6) . ?
C15 C20 1.425(6) . ?
C16 C17 1.370(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.426(6) . ?
C19 H19 0.9300 . ?
C20 O2 1.307(5) . ?
C21 N3 1.146(5) . ?
N3 C22 1.462(5) . ?
C22 C27 1.508(8) . ?
C22 C23 1.511(7) . ?
C22 H22 0.9800 . ?
C23 C24 1.520(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.507(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.491(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4A 1.121(10) . ?
C28 N4B 1.167(13) . ?
N4A C29A 1.503(15) . ?
C29A C34A 1.42(2) . ?
C29A C30A 1.57(2) . ?
C29A H29A 0.9800 . ?
C30A C31A 1.525(19) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.38(2) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.340(19) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A C34A 1.47(2) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
N4B C29B 1.614(19) . ?
C29B C34B 1.34(3) . ?
C29B C30B 1.61(3) . ?
C29B H29B 0.9800 . ?
C30B C31B 1.47(3) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.25(3) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B C33B 1.57(3) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B C34B 1.42(3) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C1SA Cl1A 1.689(12) . ?
C1SA Cl2A 1.710(12) . ?
C1SA Cl3A 1.818(15) . ?
C1SA H1SA 0.9800 . ?
C1SB Cl1B 1.688(17) . ?
C1SB Cl2B 1.728(16) . ?
C1SB Cl3B 1.806(18) . ?
C1SB H1SB 0.9800 . ?
Cl1B Cl2B 2.365(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1SA H1SA O1 6_565 0.98 2.08 2.99(2) 154
C22 H22 O2 2_555 0.98 2.31 3.107(6) 138
