#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323617.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_4323617
loop_
_publ_author_name
'Katrina M. Miranda'
'Xianhui Bu'
'Ivan Lorković'
'Peter C. Ford'
_publ_section_title
;
 Synthesis and Structural Characterization of Several Ruthenium Porphyrin
 Nitrosyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4838
_journal_page_last               4848
_journal_paper_doi               10.1021/ic970065b
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C37 H46 Cl2 N6 O3 Ru'
_chemical_formula_weight         794.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7687(2)
_cell_length_b                   21.0320(2)
_cell_length_c                   8.5936(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1898.85(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15530
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.597
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             824
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.076
_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_all   1.023
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         -0.700
_refine_ls_shift/esd_mean        0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+0.0837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1102
_refine_ls_wR_factor_obs         0.0981
_reflns_number_observed          4702
_reflns_number_total             6579
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970065b_3.cif
_cod_data_source_block           Ru(OEP)(NO)(ONO)(CH2Cl2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.15995(5) 0.00249(4) 0.13014(7) 0.0367(2) Uani 1 d . .
N1 N 0.0247(4) -0.0187(2) 0.2597(7) 0.032(2) Uani 1 d . .
N2 N 0.0877(6) -0.0669(3) -0.0339(9) 0.036(2) Uani 1 d . .
N3 N 0.3088(4) 0.0156(3) 0.0191(6) 0.034(2) Uani 1 d . .
N4 N 0.2452(6) 0.0645(3) 0.3067(9) 0.032(2) Uani 1 d . .
C1 C -0.0912(6) -0.1013(3) 0.0819(9) 0.037(2) Uani 1 d . .
H1 H -0.1615(6) -0.1281(3) 0.0656(9) 0.014(6) Uiso 1 calc R .
C2 C 0.2408(6) -0.0591(3) -0.2028(9) 0.037(2) Uani 1 d . .
H2 H 0.2610(6) -0.0742(3) -0.2959(9) 0.014(6) Uiso 1 calc R .
C3 C 0.4244(6) 0.0956(3) 0.1959(9) 0.037(2) Uani 1 d . .
H3 H 0.4938(6) 0.1229(3) 0.2099(9) 0.014(6) Uiso 1 calc R .
C4 C 0.0936(6) 0.0536(3) 0.4813(9) 0.038(2) Uani 1 d . .
H4 H 0.0745(6) 0.0684(3) 0.5753(9) 0.014(6) Uiso 1 calc R .
C11 C 0.0122(5) 0.0087(5) 0.3987(8) 0.033(2) Uani 1 d . .
C12 C -0.0980(6) -0.0176(3) 0.4482(9) 0.037(2) Uani 1 d . .
C13 C -0.1492(7) -0.0626(3) 0.3373(9) 0.040(2) Uani 1 d . .
C14 C -0.0715(6) -0.0635(3) 0.2173(9) 0.035(2) Uani 1 d . .
C21 C -0.0175(8) -0.1036(4) -0.0321(10) 0.033(2) Uani 1 d . .
C22 C -0.0406(7) -0.1456(3) -0.1678(8) 0.037(2) Uani 1 d . .
C23 C 0.0518(7) -0.1332(3) -0.2493(8) 0.038(2) Uani 1 d . .
C24 C 0.1337(7) -0.0843(3) -0.1638(8) 0.035(2) Uani 1 d . .
C31 C 0.3223(6) -0.0134(3) -0.1179(9) 0.036(2) Uani 1 d . .
C32 C 0.4358(6) 0.0108(5) -0.1630(8) 0.035(2) Uani 1 d . .
C33 C 0.4869(7) 0.0556(3) -0.0518(9) 0.037(2) Uani 1 d . .
C34 C 0.4073(6) 0.0582(3) 0.0617(9) 0.032(2) Uani 1 d . .
C41 C 0.3557(7) 0.0991(3) 0.3129(10) 0.034(2) Uani 1 d . .
C42 C 0.3798(7) 0.1383(4) 0.4562(11) 0.037(2) Uani 1 d . .
C43 C 0.2857(7) 0.1254(3) 0.5353(8) 0.037(2) Uani 1 d . .
C44 C 0.2015(6) 0.0795(3) 0.4405(8) 0.031(2) Uani 1 d . .
C15 C -0.1421(5) 0.0035(6) 0.5925(7) 0.044(2) Uani 1 d . .
H15A H -0.0691(5) 0.0069(6) 0.6812(7) 0.039(4) Uiso 1 calc R .
H15B H -0.1986(5) -0.0285(6) 0.6196(7) 0.039(4) Uiso 1 calc R .
C16 C -0.2115(7) 0.0674(4) 0.5703(10) 0.064(3) Uani 1 d . .
H16A H -0.2308(40) 0.0803(11) 0.6695(17) 0.083(5) Uiso 1 calc R .
H16B H -0.2891(23) 0.0632(7) 0.4908(41) 0.083(5) Uiso 1 calc R .
H16C H -0.1582(19) 0.0988(7) 0.5367(55) 0.083(5) Uiso 1 calc R .
C17 C -0.2643(6) -0.1031(4) 0.3351(9) 0.050(2) Uani 1 d . .
H17A H -0.2636(6) -0.1161(4) 0.4436(9) 0.039(4) Uiso 1 calc R .
H17B H -0.2575(6) -0.1412(4) 0.2740(9) 0.039(4) Uiso 1 calc R .
C18 C -0.3901(7) -0.0719(4) 0.2665(11) 0.068(3) Uani 1 d . .
H18A H -0.3939(19) -0.0314(11) 0.3169(41) 0.083(5) Uiso 1 calc R .
H18B H -0.4579(7) -0.0985(11) 0.2849(51) 0.083(5) Uiso 1 calc R .
H18C H -0.3989(20) -0.0659(20) 0.1539(14) 0.083(5) Uiso 1 calc R .
C25 C -0.1465(7) -0.1939(3) -0.2076(9) 0.047(2) Uani 1 d . .
H25A H -0.2203(7) -0.1774(3) -0.1735(9) 0.039(4) Uiso 1 calc R .
H25B H -0.1697(7) -0.1991(3) -0.3225(9) 0.039(4) Uiso 1 calc R .
C26 C -0.1140(9) -0.2578(4) -0.1326(12) 0.087(3) Uani 1 d . .
H26A H -0.1837(20) -0.2865(7) -0.1686(44) 0.083(5) Uiso 1 calc R .
H26B H -0.0983(42) -0.2539(5) -0.0186(13) 0.083(5) Uiso 1 calc R .
H26C H -0.0392(27) -0.2740(10) -0.1625(45) 0.083(5) Uiso 1 calc R .
C27 C 0.0732(7) -0.1653(4) -0.4000(10) 0.053(2) Uani 1 d . .
H27A H -0.0083(7) -0.1799(4) -0.4617(10) 0.039(4) Uiso 1 calc R .
H27B H 0.1055(7) -0.1339(4) -0.4636(10) 0.039(4) Uiso 1 calc R .
C28 C 0.1637(9) -0.2209(6) -0.3725(11) 0.084(4) Uani 1 d . .
H28A H 0.1766(34) -0.2361(15) -0.4731(12) 0.083(5) Uiso 1 calc R .
H28B H 0.1284(22) -0.2544(10) -0.3197(49) 0.083(5) Uiso 1 calc R .
H28C H 0.2436(17) -0.2077(8) -0.3072(46) 0.083(5) Uiso 1 calc R .
C35 C 0.4864(6) -0.0125(4) -0.2995(9) 0.051(3) Uani 1 d . .
H35A H 0.5409(6) 0.0201(4) -0.3288(9) 0.039(4) Uiso 1 calc R .
H35B H 0.4158(6) -0.0189(4) -0.3900(9) 0.039(4) Uiso 1 calc R .
C36 C 0.5613(8) -0.0738(4) -0.2669(11) 0.070(3) Uani 1 d . .
H36A H 0.5859(39) -0.0876(12) -0.3624(18) 0.083(5) Uiso 1 calc R .
H36B H 0.5095(17) -0.1059(7) -0.2333(54) 0.083(5) Uiso 1 calc R .
H36C H 0.6361(24) -0.0669(7) -0.1844(40) 0.083(5) Uiso 1 calc R .
C37 C 0.6013(6) 0.0958(4) -0.0478(10) 0.046(2) Uani 1 d . .
H37A H 0.5855(6) 0.1378(4) -0.0097(10) 0.039(4) Uiso 1 calc R .
H37B H 0.6134(6) 0.1004(4) -0.1557(10) 0.039(4) Uiso 1 calc R .
C38 C 0.7225(7) 0.0702(5) 0.0558(11) 0.085(3) Uani 1 d . .
H38A H 0.7898(13) 0.1005(10) 0.0601(45) 0.083(5) Uiso 1 calc R .
H38B H 0.7449(24) 0.0310(12) 0.0117(31) 0.083(5) Uiso 1 calc R .
H38C H 0.7100(15) 0.0628(21) 0.1615(18) 0.083(5) Uiso 1 calc R .
C45 C 0.4920(7) 0.1820(3) 0.5022(9) 0.047(2) Uani 1 d . .
H45A H 0.5637(7) 0.1638(3) 0.4665(9) 0.039(4) Uiso 1 calc R .
H45B H 0.5154(7) 0.1852(3) 0.6175(9) 0.039(4) Uiso 1 calc R .
C46 C 0.4667(8) 0.2474(4) 0.4329(12) 0.079(3) Uani 1 d . .
H46A H 0.5435(13) 0.2721(8) 0.4580(47) 0.083(5) Uiso 1 calc R .
H46B H 0.4023(31) 0.2676(9) 0.4771(41) 0.083(5) Uiso 1 calc R .
H46C H 0.4380(41) 0.2444(4) 0.3192(13) 0.083(5) Uiso 1 calc R .
C47 C 0.2675(6) 0.1555(3) 0.6855(9) 0.043(2) Uani 1 d . .
H47A H 0.3482(6) 0.1728(3) 0.7425(9) 0.039(4) Uiso 1 calc R .
H47B H 0.2419(6) 0.1231(3) 0.7525(9) 0.039(4) Uiso 1 calc R .
C48 C 0.1671(9) 0.2088(5) 0.6571(12) 0.073(4) Uani 1 d . .
H48A H 0.1866(31) 0.2387(15) 0.5812(49) 0.083(5) Uiso 1 calc R .
H48B H 0.1678(37) 0.2303(18) 0.7559(16) 0.083(5) Uiso 1 calc R .
H48C H 0.0844(11) 0.1909(6) 0.6164(63) 0.083(5) Uiso 1 calc R .
N5 N 0.0705(7) 0.0635(3) 0.0182(9) 0.038(2) Uani 1 d . .
N6 N 0.2704(9) -0.0810(4) 0.3793(11) 0.082(3) Uani 1 d . .
O1 O 0.0178(7) 0.1038(4) -0.0661(9) 0.082(2) Uani 1 d . .
O2 O 0.2688(6) -0.0670(3) 0.2419(7) 0.048(2) Uani 1 d . .
O3 O 0.3344(7) -0.1250(4) 0.4341(10) 0.079(2) Uani 1 d . .
Cl1 Cl 0.4671(6) -0.2245(2) 0.0354(6) 0.192(2) Uani 1 d . .
Cl2 Cl 0.2342(4) -0.2583(2) 0.1323(7) 0.199(2) Uani 1 d . .
C5 C 0.3414(19) -0.2005(6) 0.0933(16) 0.194(9) Uani 1 d . .
H5A H 0.2948(19) -0.1721(6) 0.0121(16) 0.233 Uiso 1 calc R .
H5B H 0.3694(19) -0.1755(6) 0.1895(16) 0.233 Uiso 1 calc R .
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
N5 Ru1 O2 175.2(3) . . ?
N5 Ru1 N3 92.2(3) . . ?
O2 Ru1 N3 83.4(2) . . ?
N5 Ru1 N2 93.6(2) . . ?
O2 Ru1 N2 84.5(3) . . ?
N3 Ru1 N2 89.6(2) . . ?
N5 Ru1 N4 92.5(3) . . ?
O2 Ru1 N4 89.4(2) . . ?
N3 Ru1 N4 89.4(2) . . ?
N2 Ru1 N4 173.9(3) . . ?
N5 Ru1 N1 94.9(3) . . ?
O2 Ru1 N1 89.5(2) . . ?
N3 Ru1 N1 172.9(2) . . ?
N2 Ru1 N1 90.6(2) . . ?
N4 Ru1 N1 89.6(2) . . ?
C11 N1 C14 107.9(6) . . ?
C11 N1 Ru1 126.8(4) . . ?
C14 N1 Ru1 125.3(4) . . ?
C24 N2 C21 107.9(7) . . ?
C24 N2 Ru1 126.8(5) . . ?
C21 N2 Ru1 125.4(6) . . ?
C31 N3 C34 107.4(5) . . ?
C31 N3 Ru1 125.7(4) . . ?
C34 N3 Ru1 126.7(5) . . ?
C44 N4 C41 107.2(7) . . ?
C44 N4 Ru1 125.7(5) . . ?
C41 N4 Ru1 127.0(6) . . ?
C14 C1 C21 127.2(7) . . ?
C14 C1 H1 116.4(4) . . ?
C21 C1 H1 116.4(5) . . ?
C24 C2 C31 127.0(7) . . ?
C24 C2 H2 116.5(4) . . ?
C31 C2 H2 116.5(4) . . ?
C34 C3 C41 130.5(7) . . ?
C34 C3 H3 114.7(4) . . ?
C41 C3 H3 114.7(4) . . ?
C11 C4 C44 127.6(7) . . ?
C11 C4 H4 116.2(4) . . ?
C44 C4 H4 116.2(4) . . ?
N1 C11 C4 124.7(6) . . ?
N1 C11 C12 109.9(7) . . ?
C4 C11 C12 125.4(7) . . ?
C13 C12 C11 106.8(7) . . ?
C13 C12 C15 129.2(6) . . ?
C11 C12 C15 124.0(7) . . ?
C12 C13 C14 107.1(6) . . ?
C12 C13 C17 127.3(7) . . ?
C14 C13 C17 125.6(7) . . ?
C1 C14 N1 125.3(6) . . ?
C1 C14 C13 126.3(7) . . ?
N1 C14 C13 108.4(6) . . ?
N2 C21 C1 126.0(8) . . ?
N2 C21 C22 109.4(7) . . ?
C1 C21 C22 124.6(7) . . ?
C23 C22 C21 106.4(6) . . ?
C23 C22 C25 127.8(6) . . ?
C21 C22 C25 125.7(7) . . ?
C22 C23 C24 107.9(6) . . ?
C22 C23 C27 128.1(7) . . ?
C24 C23 C27 124.0(7) . . ?
N2 C24 C2 124.7(7) . . ?
N2 C24 C23 108.4(6) . . ?
C2 C24 C23 126.9(7) . . ?
N3 C31 C2 125.9(6) . . ?
N3 C31 C32 109.3(6) . . ?
C2 C31 C32 124.8(7) . . ?
C33 C32 C31 106.7(6) . . ?
C33 C32 C35 128.3(6) . . ?
C31 C32 C35 125.0(7) . . ?
C32 C33 C34 107.0(6) . . ?
C32 C33 C37 127.7(7) . . ?
C34 C33 C37 125.3(7) . . ?
C3 C34 N3 123.3(6) . . ?
C3 C34 C33 127.1(7) . . ?
N3 C34 C33 109.6(6) . . ?
C3 C41 N4 122.6(8) . . ?
C3 C41 C42 128.6(7) . . ?
N4 C41 C42 108.8(7) . . ?
C43 C42 C41 107.1(7) . . ?
C43 C42 C45 129.3(8) . . ?
C41 C42 C45 123.6(7) . . ?
C42 C43 C44 107.1(7) . . ?
C42 C43 C47 126.9(7) . . ?
C44 C43 C47 125.9(7) . . ?
N4 C44 C4 125.4(7) . . ?
N4 C44 C43 109.7(6) . . ?
C4 C44 C43 124.9(7) . . ?
C12 C15 C16 113.2(7) . . ?
C12 C15 H15A 108.9(3) . . ?
C16 C15 H15A 109.0(4) . . ?
C12 C15 H15B 108.9(5) . . ?
C16 C15 H15B 108.9(4) . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5(4) . . ?
C15 C16 H16B 109.5(4) . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.4(4) . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 115.4(6) . . ?
C13 C17 H17A 108.5(4) . . ?
C18 C17 H17A 108.4(4) . . ?
C13 C17 H17B 108.4(4) . . ?
C18 C17 H17B 108.4(4) . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5(4) . . ?
C17 C18 H18B 109.5(4) . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5(4) . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C22 114.4(6) . . ?
C26 C25 H25A 108.7(5) . . ?
C22 C25 H25A 108.6(4) . . ?
C26 C25 H25B 108.7(5) . . ?
C22 C25 H25B 108.7(4) . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5(5) . . ?
C25 C26 H26B 109.5(5) . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5(5) . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 115.1(7) . . ?
C28 C27 H27A 108.5(5) . . ?
C23 C27 H27A 108.5(4) . . ?
C28 C27 H27B 108.5(5) . . ?
C23 C27 H27B 108.5(4) . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5(5) . . ?
C27 C28 H28B 109.5(5) . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5(5) . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C35 C36 114.1(7) . . ?
C32 C35 H35A 108.7(5) . . ?
C36 C35 H35A 108.7(4) . . ?
C32 C35 H35B 108.7(4) . . ?
C36 C35 H35B 108.7(5) . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5(4) . . ?
C35 C36 H36B 109.5(4) . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5(5) . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 114.6(6) . . ?
C33 C37 H37A 108.6(4) . . ?
C38 C37 H37A 108.6(5) . . ?
C33 C37 H37B 108.6(4) . . ?
C38 C37 H37B 108.6(5) . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5(4) . . ?
C37 C38 H38B 109.5(5) . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5(5) . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C45 C46 113.1(6) . . ?
C42 C45 H45A 109.0(4) . . ?
C46 C45 H45A 109.0(5) . . ?
C42 C45 H45B 108.9(5) . . ?
C46 C45 H45B 109.0(5) . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5(4) . . ?
C45 C46 H46B 109.5(5) . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5(5) . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 113.2(7) . . ?
C43 C47 H47A 108.9(4) . . ?
C48 C47 H47A 108.9(5) . . ?
C43 C47 H47B 109.0(4) . . ?
C48 C47 H47B 108.9(5) . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5(5) . . ?
C47 C48 H48B 109.5(5) . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5(5) . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 N5 Ru1 173.9(8) . . ?
O3 N6 O2 117.3(9) . . ?
N6 O2 Ru1 122.0(6) . . ?
Cl1 C5 Cl2 118.0(7) . . ?
Cl1 C5 H5A 107.8(5) . . ?
Cl2 C5 H5A 108.1(5) . . ?
Cl1 C5 H5B 107.6(6) . . ?
Cl2 C5 H5B 107.8(5) . . ?
H5A C5 H5B 107.1 . . ?
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 N5 1.758(7) . ?
Ru1 O2 1.984(6) . ?
Ru1 N3 2.056(5) . ?
Ru1 N2 2.059(7) . ?
Ru1 N4 2.058(7) . ?
Ru1 N1 2.067(5) . ?
N1 C11 1.359(8) . ?
N1 C14 1.388(8) . ?
N2 C24 1.366(9) . ?
N2 C21 1.374(10) . ?
N3 C31 1.362(8) . ?
N3 C34 1.376(8) . ?
N4 C44 1.372(9) . ?
N4 C41 1.386(9) . ?
C1 C14 1.387(9) . ?
C1 C21 1.390(10) . ?
C1 H1 0.93 . ?
C2 C24 1.376(9) . ?
C2 C31 1.395(9) . ?
C2 H2 0.93 . ?
C3 C34 1.374(9) . ?
C3 C41 1.375(10) . ?
C3 H3 0.93 . ?
C4 C11 1.375(10) . ?
C4 C44 1.396(9) . ?
C4 H4 0.93 . ?
C11 C12 1.455(8) . ?
C12 C13 1.370(9) . ?
C12 C15 1.490(8) . ?
C13 C14 1.464(9) . ?
C13 C17 1.500(9) . ?
C21 C22 1.440(10) . ?
C22 C23 1.362(9) . ?
C22 C25 1.508(9) . ?
C23 C24 1.447(9) . ?
C23 C27 1.522(10) . ?
C31 C32 1.453(8) . ?
C32 C33 1.369(9) . ?
C32 C35 1.481(9) . ?
C33 C34 1.434(9) . ?
C33 C37 1.488(9) . ?
C41 C42 1.457(11) . ?
C42 C43 1.367(10) . ?
C42 C45 1.500(10) . ?
C43 C44 1.446(9) . ?
C43 C47 1.488(9) . ?
C15 C16 1.528(12) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 C18 1.504(10) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C25 C26 1.499(11) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 C28 1.507(11) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C35 C36 1.515(10) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C38 1.509(10) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C45 C46 1.500(10) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 C48 1.541(11) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
N5 O1 1.178(9) . ?
N6 O3 1.188(9) . ?
N6 O2 1.214(10) . ?
Cl1 C5 1.62(2) . ?
Cl2 C5 1.76(2) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
