#------------------------------------------------------------------------------
#$Date: 2021-12-09 11:07:00 +0100 (Thu 09 de Dec de 2021) $
#$Revision: 271296 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/56/1565621.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_1565621
loop_
_publ_author_name
'Liu, Kang'
'Zhang, Junhua'
'Huo, Shuaicong'
'Dong, Qing'
'Hao, Zhiqiang'
'Han, Zhangang'
'Lu, Guo-Liang'
'Lin, Jin'
_publ_section_title
;
 Highly efficient oxidation of alcohols catalyzed by Ru(II) carbonyl
 complexes bearing salicylaldiminato ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119224
_journal_paper_doi               10.1016/j.ica.2019.119224
_journal_volume                  500
_journal_year                    2020
_chemical_formula_sum            'C44 H52 N2 O4 Ru'
_chemical_formula_weight         773.95
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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                 95.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4688(9)
_cell_length_b                   22.4668(18)
_cell_length_c                   17.8123(14)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.358
_cell_volume                     4173.1(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area 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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10369
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4353
_reflns_number_total             6136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif-1a.cif
_cod_data_source_block           180616f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1565621
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'
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 0.42267(5) 0.17532(2) 1.59039(5) 0.0543(2) Uani 1 1 d . C .
N1 N 0.6171(8) 0.1735(2) 1.5767(5) 0.054(2) Uani 1 1 d . . .
N2 N 0.2243(8) 0.1839(3) 1.5869(5) 0.057(2) Uani 1 1 d . . .
O1 O 0.3811(4) 0.1477(2) 1.4813(3) 0.0537(12) Uani 1 1 d . . .
O2 O 0.4332(4) 0.2591(2) 1.5463(3) 0.0546(13) Uani 1 1 d . . .
O3 O 0.4325(7) 0.0488(3) 1.6443(4) 0.102(2) Uani 1 1 d . C .
O4 O 0.4568(8) 0.2214(3) 1.7498(4) 0.114(2) Uani 1 1 d . C .
C1 C 0.6601(7) 0.1620(3) 1.5110(5) 0.055(2) Uani 1 1 d . C .
H1 H 0.7483 0.1658 1.5099 0.066 Uiso 1 1 calc R . .
C2 C 0.5942(7) 0.1449(3) 1.4425(4) 0.0458(18) Uani 1 1 d . . .
C3 C 0.4598(6) 0.1385(3) 1.4292(4) 0.0414(16) Uani 1 1 d . C .
C4 C 0.4069(6) 0.1198(3) 1.3563(4) 0.0436(17) Uani 1 1 d . . .
C5 C 0.4889(6) 0.1087(3) 1.3011(4) 0.0493(18) Uani 1 1 d . C .
H5 H 0.4541 0.0964 1.2538 0.059 Uiso 1 1 calc R . .
C6 C 0.6262(7) 0.1154(3) 1.3138(4) 0.0507(18) Uani 1 1 d . . .
C7 C 0.6726(6) 0.1335(3) 1.3828(4) 0.0494(18) Uani 1 1 d . C .
H7 H 0.7607 0.1389 1.3920 0.059 Uiso 1 1 calc R . .
C8 C 0.2622(6) 0.1104(3) 1.3387(4) 0.0549(19) Uani 1 1 d . C .
C9 C 0.1891(7) 0.1685(3) 1.3525(5) 0.069(2) Uani 1 1 d . . .
H9A H 0.2085 0.1810 1.4038 0.104 Uiso 1 1 calc R C .
H9B H 0.0986 0.1616 1.3433 0.104 Uiso 1 1 calc R . .
H9C H 0.2147 0.1989 1.3191 0.104 Uiso 1 1 calc R . .
C10 C 0.2162(7) 0.0606(3) 1.3888(5) 0.067(2) Uani 1 1 d . . .
H10A H 0.2604 0.0244 1.3791 0.101 Uiso 1 1 calc R C .
H10B H 0.1256 0.0549 1.3777 0.101 Uiso 1 1 calc R . .
H10C H 0.2337 0.0714 1.4408 0.101 Uiso 1 1 calc R . .
C11 C 0.2274(8) 0.0931(5) 1.2583(5) 0.085(3) Uani 1 1 d . . .
H11A H 0.2553 0.1236 1.2256 0.128 Uiso 1 1 calc R C .
H11B H 0.1361 0.0885 1.2498 0.128 Uiso 1 1 calc R . .
H11C H 0.2684 0.0562 1.2478 0.128 Uiso 1 1 calc R . .
C12 C 0.7123(7) 0.1040(4) 1.2505(5) 0.064(2) Uani 1 1 d . A .
C13 C 0.8256(18) 0.0659(10) 1.2816(11) 0.083(6) Uani 0.64(2) 1 d P A 1
H13A H 0.7950 0.0280 1.2972 0.125 Uiso 0.64(2) 1 calc PR A 1
H13B H 0.8700 0.0857 1.3240 0.125 Uiso 0.64(2) 1 calc PR A 1
H13C H 0.8832 0.0602 1.2431 0.125 Uiso 0.64(2) 1 calc PR A 1
C14 C 0.777(2) 0.1649(8) 1.2329(13) 0.090(8) Uani 0.64(2) 1 d P A 1
H14A H 0.8302 0.1597 1.1923 0.134 Uiso 0.64(2) 1 calc PR A 1
H14B H 0.8281 0.1785 1.2769 0.134 Uiso 0.64(2) 1 calc PR A 1
H14C H 0.7115 0.1938 1.2188 0.134 Uiso 0.64(2) 1 calc PR A 1
C15 C 0.6470(16) 0.0814(10) 1.1805(10) 0.094(7) Uani 0.64(2) 1 d P A 1
H15A H 0.5845 0.1099 1.1608 0.140 Uiso 0.64(2) 1 calc PR A 1
H15B H 0.6051 0.0445 1.1902 0.140 Uiso 0.64(2) 1 calc PR A 1
H15C H 0.7086 0.0748 1.1445 0.140 Uiso 0.64(2) 1 calc PR A 1
C13' C 0.678(3) 0.1476(14) 1.1851(16) 0.085(12) Uani 0.36(2) 1 d P A 2
H13D H 0.7455 0.1481 1.1522 0.128 Uiso 0.36(2) 1 calc PR A 2
H13E H 0.6665 0.1868 1.2049 0.128 Uiso 0.36(2) 1 calc PR A 2
H13F H 0.5995 0.1349 1.1574 0.128 Uiso 0.36(2) 1 calc PR A 2
C14' C 0.689(3) 0.0354(16) 1.2171(19) 0.085(11) Uani 0.36(2) 1 d P A 2
H14D H 0.5992 0.0300 1.2014 0.127 Uiso 0.36(2) 1 calc PR A 2
H14E H 0.7147 0.0071 1.2558 0.127 Uiso 0.36(2) 1 calc PR A 2
H14F H 0.7380 0.0296 1.1748 0.127 Uiso 0.36(2) 1 calc PR A 2
C15' C 0.852(3) 0.1068(18) 1.272(2) 0.085(11) Uani 0.36(2) 1 d P A 2
H15D H 0.8974 0.0947 1.2301 0.128 Uiso 0.36(2) 1 calc PR A 2
H15E H 0.8734 0.0808 1.3139 0.128 Uiso 0.36(2) 1 calc PR A 2
H15F H 0.8754 0.1469 1.2859 0.128 Uiso 0.36(2) 1 calc PR A 2
C16 C 0.7118(9) 0.1914(4) 1.6337(5) 0.062(2) Uani 1 1 d . . .
C17 C 0.7286(9) 0.1615(4) 1.7016(5) 0.082(3) Uani 1 1 d . . .
H17 H 0.6771 0.1290 1.7105 0.098 Uiso 1 1 calc R . .
C18 C 0.8211(11) 0.1797(6) 1.7560(6) 0.097(3) Uani 1 1 d . . .
H18 H 0.8319 0.1587 1.8012 0.117 Uiso 1 1 calc R . .
C19 C 0.8965(11) 0.2269(6) 1.7463(7) 0.099(3) Uani 1 1 d . . .
H19 H 0.9583 0.2383 1.7843 0.119 Uiso 1 1 calc R . .
C20 C 0.8820(9) 0.2584(5) 1.6794(6) 0.084(3) Uani 1 1 d . . .
H20 H 0.9336 0.2912 1.6718 0.101 Uiso 1 1 calc R . .
C21 C 0.7894(8) 0.2402(4) 1.6244(5) 0.071(2) Uani 1 1 d . . .
H21 H 0.7788 0.2614 1.5795 0.086 Uiso 1 1 calc R . .
C22 C 0.1623(8) 0.2282(3) 1.5557(4) 0.059(2) Uani 1 1 d . C .
H22 H 0.0735 0.2254 1.5540 0.071 Uiso 1 1 calc R . .
C23 C 0.2101(6) 0.2816(3) 1.5230(4) 0.0485(18) Uani 1 1 d . . .
C24 C 0.3420(6) 0.2948(3) 1.5217(4) 0.0455(17) Uani 1 1 d . C .
C25 C 0.3745(6) 0.3505(3) 1.4890(4) 0.0448(16) Uani 1 1 d . . .
C26 C 0.2774(6) 0.3874(3) 1.4639(4) 0.0500(18) Uani 1 1 d . C .
H26 H 0.3002 0.4238 1.4440 0.060 Uiso 1 1 calc R . .
C27 C 0.1454(7) 0.3758(3) 1.4652(4) 0.0517(19) Uani 1 1 d . . .
C28 C 0.1176(6) 0.3224(3) 1.4962(4) 0.0521(18) Uani 1 1 d . C .
H28 H 0.0319 0.3128 1.4996 0.063 Uiso 1 1 calc R . .
C29 C 0.5156(6) 0.3681(3) 1.4865(4) 0.0503(18) Uani 1 1 d . C .
C30 C 0.5795(8) 0.3734(3) 1.5665(5) 0.073(2) Uani 1 1 d . . .
H30A H 0.5377 0.4040 1.5929 0.110 Uiso 1 1 calc R C .
H30B H 0.6683 0.3834 1.5647 0.110 Uiso 1 1 calc R . .
H30C H 0.5726 0.3362 1.5923 0.110 Uiso 1 1 calc R . .
C31 C 0.5890(10) 0.3210(4) 1.4430(7) 0.065(3) Uani 1 1 d . . .
H31A H 0.6794 0.3289 1.4501 0.098 Uiso 1 1 calc R C .
H31B H 0.5608 0.3229 1.3903 0.098 Uiso 1 1 calc R . .
H31C H 0.5721 0.2820 1.4619 0.098 Uiso 1 1 calc R . .
C32 C 0.5297(8) 0.4288(4) 1.4482(5) 0.072(3) Uani 1 1 d . . .
H32A H 0.4950 0.4594 1.4781 0.108 Uiso 1 1 calc R C .
H32B H 0.4841 0.4282 1.3991 0.108 Uiso 1 1 calc R . .
H32C H 0.6188 0.4366 1.4436 0.108 Uiso 1 1 calc R . .
C33 C 0.0458(9) 0.4218(4) 1.4376(6) 0.070(3) Uani 1 1 d . B .
C34 C -0.0873(14) 0.4008(9) 1.4416(16) 0.099(9) Uani 0.68(3) 1 d P B 1
H34A H -0.0950 0.3825 1.4897 0.149 Uiso 0.68(3) 1 calc PR B 1
H34B H -0.1082 0.3723 1.4023 0.149 Uiso 0.68(3) 1 calc PR B 1
H34C H -0.1451 0.4340 1.4354 0.149 Uiso 0.68(3) 1 calc PR B 1
C35 C 0.067(3) 0.4814(17) 1.4788(17) 0.092(9) Uani 0.68(3) 1 d P B 1
H35A H 0.1512 0.4959 1.4722 0.138 Uiso 0.68(3) 1 calc PR B 1
H35B H 0.0579 0.4758 1.5315 0.138 Uiso 0.68(3) 1 calc PR B 1
H35C H 0.0042 0.5097 1.4585 0.138 Uiso 0.68(3) 1 calc PR B 1
C36 C 0.058(2) 0.4332(9) 1.3506(9) 0.092(7) Uani 0.68(3) 1 d P B 1
H36A H -0.0129 0.4567 1.3299 0.138 Uiso 0.68(3) 1 calc PR B 1
H36B H 0.0588 0.3957 1.3246 0.138 Uiso 0.68(3) 1 calc PR B 1
H36C H 0.1369 0.4540 1.3446 0.138 Uiso 0.68(3) 1 calc PR B 1
C37 C 0.161(7) 0.139(4) 1.627(3) 0.059(13) Uani 0.55(6) 1 d P C 1
C38 C 0.068(5) 0.109(2) 1.582(3) 0.071(13) Uani 0.55(6) 1 d P C 1
H38 H 0.0526 0.1195 1.5317 0.085 Uiso 0.55(6) 1 calc PR C 1
C39 C -0.004(4) 0.0647(13) 1.612(3) 0.078(15) Uani 0.55(6) 1 d P C 1
H39 H -0.0640 0.0435 1.5817 0.094 Uiso 0.55(6) 1 calc PR C 1
C40 C 0.016(7) 0.052(2) 1.688(6) 0.077(17) Uani 0.55(6) 1 d P C 1
H40 H -0.0364 0.0246 1.7093 0.092 Uiso 0.55(6) 1 calc PR C 1
C41 C 0.112(4) 0.0804(13) 1.733(3) 0.080(9) Uani 0.55(6) 1 d P C 1
H41 H 0.1280 0.0696 1.7830 0.096 Uiso 0.55(6) 1 calc PR C 1
C42 C 0.184(4) 0.1251(18) 1.703(2) 0.073(9) Uani 0.55(6) 1 d P C 1
H42 H 0.2472 0.1452 1.7329 0.087 Uiso 0.55(6) 1 calc PR C 1
C34' C -0.064(3) 0.4258(16) 1.498(3) 0.071(12) Uani 0.32(3) 1 d P B 2
H34D H -0.0245 0.4365 1.5471 0.106 Uiso 0.32(3) 1 calc PR B 2
H34E H -0.1057 0.3878 1.5014 0.106 Uiso 0.32(3) 1 calc PR B 2
H34F H -0.1269 0.4554 1.4819 0.106 Uiso 0.32(3) 1 calc PR B 2
C35' C 0.095(6) 0.481(3) 1.447(4) 0.081(17) Uani 0.32(3) 1 d P B 2
H35D H 0.0252 0.5082 1.4497 0.122 Uiso 0.32(3) 1 calc PR B 2
H35E H 0.1418 0.4909 1.4047 0.122 Uiso 0.32(3) 1 calc PR B 2
H35F H 0.1510 0.4830 1.4925 0.122 Uiso 0.32(3) 1 calc PR B 2
C36' C -0.024(4) 0.401(2) 1.370(2) 0.099(17) Uani 0.32(3) 1 d P B 2
H36D H -0.0804 0.4315 1.3499 0.148 Uiso 0.32(3) 1 calc PR B 2
H36E H -0.0733 0.3665 1.3820 0.148 Uiso 0.32(3) 1 calc PR B 2
H36F H 0.0350 0.3902 1.3343 0.148 Uiso 0.32(3) 1 calc PR B 2
C37' C 0.131(9) 0.136(5) 1.598(4) 0.06(2) Uani 0.45(6) 1 d P C 2
C38' C 0.038(5) 0.113(2) 1.545(3) 0.069(12) Uani 0.45(6) 1 d P C 2
H38' H 0.0335 0.1277 1.4963 0.082 Uiso 0.45(6) 1 calc PR C 2
C39' C -0.049(4) 0.0703(13) 1.564(3) 0.079(11) Uani 0.45(6) 1 d P C 2
H39' H -0.1118 0.0566 1.5282 0.095 Uiso 0.45(6) 1 calc PR C 2
C40' C -0.040(6) 0.0480(16) 1.637(5) 0.076(16) Uani 0.45(6) 1 d P C 2
H40' H -0.0990 0.0201 1.6503 0.092 Uiso 0.45(6) 1 calc PR C 2
C41' C 0.057(6) 0.067(3) 1.688(6) 0.08(3) Uani 0.45(6) 1 d P C 2
H41' H 0.0681 0.0490 1.7356 0.093 Uiso 0.45(6) 1 calc PR C 2
C42' C 0.137(5) 0.113(2) 1.670(3) 0.072(12) Uani 0.45(6) 1 d P C 2
H42' H 0.1966 0.1278 1.7072 0.087 Uiso 0.45(6) 1 calc PR C 2
C43 C 0.4270(8) 0.0969(4) 1.6244(4) 0.068(2) Uani 1 1 d . . .
C44 C 0.4461(9) 0.2044(4) 1.6876(6) 0.073(2) 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'
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
C44 Ru1 C43 91.8(4) . .
C44 Ru1 O2 91.6(3) . .
C43 Ru1 O2 174.0(3) . .
C44 Ru1 O1 174.6(3) . .
C43 Ru1 O1 91.1(3) . .
O2 Ru1 O1 85.9(2) . .
C44 Ru1 N1 93.9(4) . .
C43 Ru1 N1 91.4(3) . .
O2 Ru1 N1 83.4(2) . .
O1 Ru1 N1 90.6(3) . .
C44 Ru1 N2 92.6(4) . .
C43 Ru1 N2 95.4(3) . .
O2 Ru1 N2 89.4(2) . .
O1 Ru1 N2 82.6(3) . .
N1 Ru1 N2 170.5(4) . .
C1 N1 C16 115.0(8) . .
C1 N1 Ru1 121.7(6) . .
C16 N1 Ru1 122.9(6) . .
C22 N2 C37 122(3) . .
C22 N2 C37' 108(3) . .
C37 N2 C37' 23(3) . .
C22 N2 Ru1 123.3(6) . .
C37 N2 Ru1 115(3) . .
C37' N2 Ru1 127(3) . .
C3 O1 Ru1 128.6(4) . .
C24 O2 Ru1 129.6(4) . .
N1 C1 C2 130.4(8) . .
N1 C1 H1 114.8 . .
C2 C1 H1 114.8 . .
C1 C2 C3 125.5(6) . .
C1 C2 C7 115.3(7) . .
C3 C2 C7 119.2(7) . .
O1 C3 C2 122.9(6) . .
O1 C3 C4 118.2(6) . .
C2 C3 C4 118.9(5) . .
C5 C4 C3 118.9(6) . .
C5 C4 C8 119.6(7) . .
C3 C4 C8 121.5(6) . .
C4 C5 C6 122.9(7) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C7 C6 C5 116.7(6) . .
C7 C6 C12 122.5(6) . .
C5 C6 C12 120.8(6) . .
C6 C7 C2 123.5(6) . .
C6 C7 H7 118.3 . .
C2 C7 H7 118.3 . .
C11 C8 C10 107.7(7) . .
C11 C8 C4 112.5(6) . .
C10 C8 C4 109.8(6) . .
C11 C8 C9 106.8(7) . .
C10 C8 C9 109.8(6) . .
C4 C8 C9 110.2(6) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C15 C12 C15' 127.9(15) . .
C15 C12 C6 115.3(8) . .
C15' C12 C6 115.8(14) . .
C15 C12 C13 113.9(12) . .
C15' C12 C13 38.0(13) . .
C6 C12 C13 108.4(9) . .
C15 C12 C13' 60.9(14) . .
C15' C12 C13' 109.2(18) . .
C6 C12 C13' 109.7(11) . .
C13 C12 C13' 138.9(12) . .
C15 C12 C14 108.1(13) . .
C15' C12 C14 65.2(16) . .
C6 C12 C14 107.0(9) . .
C13 C12 C14 103.1(12) . .
C13' C12 C14 51.1(14) . .
C15 C12 C14' 47.8(12) . .
C15' C12 C14' 104.3(18) . .
C6 C12 C14' 109.9(11) . .
C13 C12 C14' 72.4(14) . .
C13' C12 C14' 107.5(18) . .
C14 C12 C14' 142.2(13) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
C12 C13' H13D 109.5 . .
C12 C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C12 C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
C12 C14' H14D 109.5 . .
C12 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C12 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C12 C15' H15D 109.5 . .
C12 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C12 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C17 C16 C21 117.3(9) . .
C17 C16 N1 121.3(10) . .
C21 C16 N1 121.4(8) . .
C18 C17 C16 120.2(11) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 122.1(11) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C20 119.7(11) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 118.5(10) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C16 122.3(9) . .
C20 C21 H21 118.9 . .
C16 C21 H21 118.9 . .
N2 C22 C23 129.6(8) . .
N2 C22 H22 115.2 . .
C23 C22 H22 115.2 . .
C28 C23 C24 120.5(6) . .
C28 C23 C22 115.6(6) . .
C24 C23 C22 123.8(6) . .
O2 C24 C23 123.8(6) . .
O2 C24 C25 119.0(6) . .
C23 C24 C25 117.2(6) . .
C26 C25 C24 118.0(6) . .
C26 C25 C29 121.9(6) . .
C24 C25 C29 120.0(6) . .
C25 C26 C27 126.1(6) . .
C25 C26 H26 116.9 . .
C27 C26 H26 116.9 . .
C28 C27 C26 114.5(6) . .
C28 C27 C33 124.4(6) . .
C26 C27 C33 121.0(6) . .
C27 C28 C23 123.6(6) . .
C27 C28 H28 118.2 . .
C23 C28 H28 118.2 . .
C30 C29 C25 109.7(6) . .
C30 C29 C32 107.1(7) . .
C25 C29 C32 111.8(6) . .
C30 C29 C31 108.9(7) . .
C25 C29 C31 111.0(7) . .
C32 C29 C31 108.2(6) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36' C33 C35' 124(3) . .
C36' C33 C34 61.3(19) . .
C35' C33 C34 129(2) . .
C36' C33 C27 109.3(15) . .
C35' C33 C27 111(3) . .
C34 C33 C27 112.9(8) . .
C36' C33 C35 137(2) . .
C35' C33 C35 26(2) . .
C34 C33 C35 110.6(15) . .
C27 C33 C35 112.0(16) . .
C36' C33 C36 46.8(19) . .
C35' C33 C36 84(3) . .
C34 C33 C36 105.0(12) . .
C27 C33 C36 108.1(8) . .
C35 C33 C36 107.9(14) . .
C36' C33 C34' 103(2) . .
C35' C33 C34' 98(2) . .
C34 C33 C34' 43.2(13) . .
C27 C33 C34' 108.9(12) . .
C35 C33 C34' 73.6(16) . .
C36 C33 C34' 138.9(14) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
C42 C37 C38 121(6) . .
C42 C37 N2 127(5) . .
C38 C37 N2 112(3) . .
C37 C38 C39 120(4) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 119(5) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C39 C40 C41 121(3) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C40 C41 C42 120(3) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C37 C42 C41 119(4) . .
C37 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C33 C34' H34D 109.5 . .
C33 C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C33 C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
C33 C35' H35D 109.5 . .
C33 C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
C33 C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
C33 C36' H36D 109.5 . .
C33 C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C33 C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C42' C37' C38' 118(8) . .
C42' C37' N2 115(5) . .
C38' C37' N2 127(6) . .
C39' C38' C37' 122(5) . .
C39' C38' H38' 119.1 . .
C37' C38' H38' 119.1 . .
C40' C39' C38' 119(3) . .
C40' C39' H39' 120.5 . .
C38' C39' H39' 120.5 . .
C41' C40' C39' 120(4) . .
C41' C40' H40' 120.0 . .
C39' C40' H40' 120.0 . .
C40' C41' C42' 120(8) . .
C40' C41' H41' 120.1 . .
C42' C41' H41' 120.1 . .
C37' C42' C41' 121(7) . .
C37' C42' H42' 119.4 . .
C41' C42' H42' 119.4 . .
O3 C43 Ru1 178.2(7) . .
O4 C44 Ru1 177.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C44 1.847(10) .
Ru1 C43 1.862(9) .
Ru1 O2 2.046(5) .
Ru1 O1 2.050(5) .
Ru1 N1 2.072(8) .
Ru1 N2 2.081(8) .
N1 C1 1.314(11) .
N1 C16 1.413(13) .
N2 C22 1.287(10) .
N2 C37 1.44(8) .
N2 C37' 1.48(12) .
O1 C3 1.311(7) .
O2 C24 1.294(7) .
O3 C43 1.138(9) .
O4 C44 1.167(10) .
C1 C2 1.402(11) .
C1 H1 0.9300 .
C2 C3 1.413(9) .
C2 C7 1.423(9) .
C3 C4 1.429(9) .
C4 C5 1.383(9) .
C4 C8 1.534(9) .
C5 C6 1.443(10) .
C5 H5 0.9300 .
C6 C7 1.345(10) .
C6 C12 1.526(9) .
C7 H7 0.9300 .
C8 C11 1.499(11) .
C8 C10 1.533(10) .
C8 C9 1.544(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C15 1.458(17) .
C12 C15' 1.48(3) .
C12 C13 1.53(2) .
C12 C13' 1.54(3) .
C12 C14 1.571(18) .
C12 C14' 1.66(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15' H15D 0.9600 .
C15' H15E 0.9600 .
C15' H15F 0.9600 .
C16 C17 1.381(12) .
C16 C21 1.383(13) .
C17 C18 1.370(13) .
C17 H17 0.9300 .
C18 C19 1.341(14) .
C18 H18 0.9300 .
C19 C20 1.383(13) .
C19 H19 0.9300 .
C20 C21 1.379(12) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.442(9) .
C22 H22 0.9300 .
C23 C28 1.388(9) .
C23 C24 1.415(9) .
C24 C25 1.433(9) .
C25 C26 1.357(9) .
C25 C29 1.533(9) .
C26 C27 1.409(9) .
C26 H26 0.9300 .
C27 C28 1.362(9) .
C27 C33 1.519(11) .
C28 H28 0.9300 .
C29 C30 1.524(11) .
C29 C32 1.537(10) .
C29 C31 1.555(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C36' 1.43(4) .
C33 C35' 1.43(8) .
C33 C34 1.479(18) .
C33 C35 1.53(4) .
C33 C36 1.59(2) .
C33 C34' 1.65(3) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C42 1.38(6) .
C37 C38 1.38(9) .
C38 C39 1.39(6) .
C38 H38 0.9300 .
C39 C40 1.37(11) .
C39 H39 0.9300 .
C40 C41 1.38(8) .
C40 H40 0.9300 .
C41 C42 1.39(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C34' H34D 0.9600 .
C34' H34E 0.9600 .
C34' H34F 0.9600 .
C35' H35D 0.9600 .
C35' H35E 0.9600 .
C35' H35F 0.9600 .
C36' H36D 0.9600 .
C36' H36E 0.9600 .
C36' H36F 0.9600 .
C37' C42' 1.38(10) .
C37' C38' 1.39(9) .
C38' C39' 1.39(7) .
C38' H38' 0.9300 .
C39' C40' 1.38(5) .
C39' H39' 0.9300 .
C40' C41' 1.38(13) .
C40' H40' 0.9300 .
C41' C42' 1.38(6) .
C41' H41' 0.9300 .
C42' H42' 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C44 Ru1 N1 C1 -172.0(6) . . . .
C43 Ru1 N1 C1 96.1(6) . . . .
O2 Ru1 N1 C1 -80.8(6) . . . .
O1 Ru1 N1 C1 5.0(6) . . . .
N2 Ru1 N1 C1 -39.3(19) . . . .
C44 Ru1 N1 C16 0.1(7) . . . .
C43 Ru1 N1 C16 -91.8(7) . . . .
O2 Ru1 N1 C16 91.3(6) . . . .
O1 Ru1 N1 C16 177.1(6) . . . .
N2 Ru1 N1 C16 132.8(19) . . . .
C44 Ru1 N2 C22 98.7(8) . . . .
C43 Ru1 N2 C22 -169.2(8) . . . .
O2 Ru1 N2 C22 7.2(8) . . . .
O1 Ru1 N2 C22 -78.8(8) . . . .
N1 Ru1 N2 C22 -34(2) . . . .
C44 Ru1 N2 C37 -76(3) . . . .
C43 Ru1 N2 C37 16(3) . . . .
O2 Ru1 N2 C37 -168(3) . . . .
O1 Ru1 N2 C37 106(3) . . . .
N1 Ru1 N2 C37 151(3) . . . .
C44 Ru1 N2 C37' -100(4) . . . .
C43 Ru1 N2 C37' -8(4) . . . .
O2 Ru1 N2 C37' 169(4) . . . .
O1 Ru1 N2 C37' 83(4) . . . .
N1 Ru1 N2 C37' 128(4) . . . .
C44 Ru1 O1 C3 142(4) . . . .
C43 Ru1 O1 C3 -95.3(6) . . . .
O2 Ru1 O1 C3 79.5(5) . . . .
N1 Ru1 O1 C3 -3.9(6) . . . .
N2 Ru1 O1 C3 169.4(6) . . . .
C44 Ru1 O2 C24 -98.5(6) . . . .
C43 Ru1 O2 C24 137(3) . . . .
O1 Ru1 O2 C24 76.7(6) . . . .
N1 Ru1 O2 C24 167.8(6) . . . .
N2 Ru1 O2 C24 -6.0(6) . . . .
C16 N1 C1 C2 -178.2(8) . . . .
Ru1 N1 C1 C2 -5.6(11) . . . .
N1 C1 C2 C3 2.6(13) . . . .
N1 C1 C2 C7 -177.3(7) . . . .
Ru1 O1 C3 C2 2.4(9) . . . .
Ru1 O1 C3 C4 -179.2(4) . . . .
C1 C2 C3 O1 -0.6(11) . . . .
C7 C2 C3 O1 179.4(6) . . . .
C1 C2 C3 C4 -179.0(7) . . . .
C7 C2 C3 C4 0.9(9) . . . .
O1 C3 C4 C5 -178.6(6) . . . .
C2 C3 C4 C5 -0.1(9) . . . .
O1 C3 C4 C8 -0.2(9) . . . .
C2 C3 C4 C8 178.3(6) . . . .
C3 C4 C5 C6 -0.3(10) . . . .
C8 C4 C5 C6 -178.6(6) . . . .
C4 C5 C6 C7 -0.4(10) . . . .
C4 C5 C6 C12 -178.5(7) . . . .
C5 C6 C7 C2 1.3(10) . . . .
C12 C6 C7 C2 179.4(7) . . . .
C1 C2 C7 C6 178.3(7) . . . .
C3 C2 C7 C6 -1.6(10) . . . .
C5 C4 C8 C11 -3.9(10) . . . .
C3 C4 C8 C11 177.8(7) . . . .
C5 C4 C8 C10 116.1(7) . . . .
C3 C4 C8 C10 -62.2(9) . . . .
C5 C4 C8 C9 -122.9(7) . . . .
C3 C4 C8 C9 58.8(8) . . . .
C7 C6 C12 C15 176.8(13) . . . .
C5 C6 C12 C15 -5.1(15) . . . .
C7 C6 C12 C15' 7(2) . . . .
C5 C6 C12 C15' -174.7(19) . . . .
C7 C6 C12 C13 47.7(13) . . . .
C5 C6 C12 C13 -134.3(11) . . . .
C7 C6 C12 C13' -116.8(16) . . . .
C5 C6 C12 C13' 61.2(17) . . . .
C7 C6 C12 C14 -62.9(14) . . . .
C5 C6 C12 C14 115.1(12) . . . .
C7 C6 C12 C14' 125.1(17) . . . .
C5 C6 C12 C14' -56.9(17) . . . .
C1 N1 C16 C17 -124.4(9) . . . .
Ru1 N1 C16 C17 63.1(9) . . . .
C1 N1 C16 C21 57.0(10) . . . .
Ru1 N1 C16 C21 -115.6(8) . . . .
C21 C16 C17 C18 -1.3(13) . . . .
N1 C16 C17 C18 180.0(8) . . . .
C16 C17 C18 C19 0.9(15) . . . .
C17 C18 C19 C20 -0.3(16) . . . .
C18 C19 C20 C21 0.0(14) . . . .
C19 C20 C21 C16 -0.5(13) . . . .
C17 C16 C21 C20 1.1(12) . . . .
N1 C16 C21 C20 179.8(7) . . . .
C37 N2 C22 C23 170(3) . . . .
C37' N2 C22 C23 -170(3) . . . .
Ru1 N2 C22 C23 -5.2(14) . . . .
N2 C22 C23 C28 -177.6(9) . . . .
N2 C22 C23 C24 -1.6(14) . . . .
Ru1 O2 C24 C23 1.8(10) . . . .
Ru1 O2 C24 C25 -176.3(5) . . . .
C28 C23 C24 O2 179.4(7) . . . .
C22 C23 C24 O2 3.6(11) . . . .
C28 C23 C24 C25 -2.5(10) . . . .
C22 C23 C24 C25 -178.3(6) . . . .
O2 C24 C25 C26 -179.6(7) . . . .
C23 C24 C25 C26 2.1(10) . . . .
O2 C24 C25 C29 -2.5(9) . . . .
C23 C24 C25 C29 179.3(6) . . . .
C24 C25 C26 C27 -1.6(11) . . . .
C29 C25 C26 C27 -178.7(7) . . . .
C25 C26 C27 C28 1.2(11) . . . .
C25 C26 C27 C33 178.0(8) . . . .
C26 C27 C28 C23 -1.5(11) . . . .
C33 C27 C28 C23 -178.2(8) . . . .
C24 C23 C28 C27 2.3(12) . . . .
C22 C23 C28 C27 178.4(7) . . . .
C26 C25 C29 C30 114.8(8) . . . .
C24 C25 C29 C30 -62.2(8) . . . .
C26 C25 C29 C32 -3.9(10) . . . .
C24 C25 C29 C32 179.1(7) . . . .
C26 C25 C29 C31 -124.8(8) . . . .
C24 C25 C29 C31 58.2(9) . . . .
C28 C27 C33 C36' -71(3) . . . .
C26 C27 C33 C36' 112(3) . . . .
C28 C27 C33 C35' 148(3) . . . .
C26 C27 C33 C35' -28(3) . . . .
C28 C27 C33 C34 -5.0(18) . . . .
C26 C27 C33 C34 178.5(15) . . . .
C28 C27 C33 C35 120.6(15) . . . .
C26 C27 C33 C35 -55.9(16) . . . .
C28 C27 C33 C36 -120.7(12) . . . .
C26 C27 C33 C36 62.8(14) . . . .
C28 C27 C33 C34' 41(2) . . . .
C26 C27 C33 C34' -135(2) . . . .
C22 N2 C37 C42 -118(5) . . . .
C37' N2 C37 C42 -176(19) . . . .
Ru1 N2 C37 C42 57(6) . . . .
C22 N2 C37 C38 61(5) . . . .
C37' N2 C37 C38 3(10) . . . .
Ru1 N2 C37 C38 -124(4) . . . .
C42 C37 C38 C39 -1(8) . . . .
N2 C37 C38 C39 -180(3) . . . .
C37 C38 C39 C40 3(6) . . . .
C38 C39 C40 C41 -5(7) . . . .
C39 C40 C41 C42 5(6) . . . .
C38 C37 C42 C41 0(7) . . . .
N2 C37 C42 C41 179(4) . . . .
C40 C41 C42 C37 -2(6) . . . .
C22 N2 C37' C42' -129(5) . . . .
C37 N2 C37' C42' 1(9) . . . .
Ru1 N2 C37' C42' 67(7) . . . .
C22 N2 C37' C38' 50(8) . . . .
C37 N2 C37' C38' -180(21) . . . .
Ru1 N2 C37' C38' -114(6) . . . .
C42' C37' C38' C39' 2(9) . . . .
N2 C37' C38' C39' -177(5) . . . .
C37' C38' C39' C40' -2(7) . . . .
C38' C39' C40' C41' -2(6) . . . .
C39' C40' C41' C42' 6(8) . . . .
C38' C37' C42' C41' 2(10) . . . .
N2 C37' C42' C41' -179(5) . . . .
C40' C41' C42' C37' -6(9) . . . .
C44 Ru1 C43 O3 -115(29) . . . .
O2 Ru1 C43 O3 9(31) . . . .
O1 Ru1 C43 O3 70(29) . . . .
N1 Ru1 C43 O3 -21(29) . . . .
N2 Ru1 C43 O3 152(29) . . . .
C43 Ru1 C44 O4 -53(19) . . . .
O2 Ru1 C44 O4 132(19) . . . .
O1 Ru1 C44 O4 69(20) . . . .
N1 Ru1 C44 O4 -145(19) . . . .
N2 Ru1 C44 O4 42(19) . . . .
