#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006596.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006596
loop_
_publ_author_name
'Lim, Jong Wan'
'Yeo, Hwan Jin'
'Jeong, Jong Hwa'
_publ_contact_author
;
      Prof. Jong Hwa Jeong
      Department of Chemistry
      Kyungpook National University
      Tegu, 702-701
      Korea
;
_publ_section_title
;trans-[Bis-2,6-(2-benzimidazolyl-κN²)pyridine-κN]nitrobis(triphenylphosphine-P)ruthenium(II)
 Perchlorate Ethanol Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1405
_journal_page_last               1407
_journal_paper_doi               10.1107/S0108270197006082
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ru (N O2)(C19 H13 N5)(C18 H15 P)2]Cl O4, C2 H6 O1'
_chemical_formula_sum            'C57 H49 Cl N6 O7 P2 Ru'
_chemical_formula_weight         1128.48
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                96.02(2)
_cell_angle_beta                 94.49(2)
_cell_angle_gamma                98.42(2)
_cell_formula_units_Z            2
_cell_length_a                   11.991(2)
_cell_length_b                   13.951(4)
_cell_length_c                   14.923(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      10.0
_cell_volume                     2444.7(11)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6933
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   'empirical via 4\y scans (Fair, 1990)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.902
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_obs          .0661
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0991P)²+4.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_obs         .1590
_reflns_number_observed          5441
_reflns_number_total             5731
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1147.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0991P)^2^+4.9903P] 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^)+(0.0991P)^2^+4.9903P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2445.0(10)
_cod_original_formula_sum        '[Ru (C57 H49 N6 O3 P2)], Cl O4'
_cod_database_code               2006596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ru .15950(5) .25795(4) .30085(4) .0273(2) Uani d . 1 . Ru
P1 .0507(2) .27811(14) .16349(13) .0336(5) Uani d . 1 . P
P2 .2731(2) .23848(13) .43812(13) .0320(5) Uani d . 1 . P
N1 .1395(5) .1056(4) .2557(4) .0341(14) Uani d . 1 . N
N2 .2944(5) .2468(4) .2306(4) .0345(14) Uani d . 1 . N
N3 .2410(5) .4045(4) .3138(4) .0329(14) Uani d . 1 . N
N4 .2201(5) -.0096(4) .1825(4) .0289(13) Uani d . 1 . N
H4 .2675(5) -.0359(4) .1515(4) .035 Uiso calc R 1 . H
N5 .3900(5) .5019(4) .2756(4) .0271(13) Uani d . 1 . N
H5 .4531(5) .5200(4) .2540(4) .032 Uiso calc R 1 . H
N6 .0199(5) .2738(4) .3696(4) .0332(14) Uani d . 1 . N
O1 -.0316(5) .3424(4) .3595(4) .051(2) Uani d . 1 . O
O2 -.0163(5) .2137(4) .4206(4) .0512(15) Uani d . 1 . O
C1 .0717(7) .0145(5) .2588(5) .036(2) Uani d . 1 . C
C2 -.0284(7) -.0131(6) .2989(5) .044(2) Uani d . 1 . C
H2 -.0674(7) .0326(6) .3273(5) .052 Uiso calc R 1 . H
C3 -.0656(8) -.1124(6) .2936(6) .056(2) Uani d . 1 . C
H3 -.1321(8) -.1342(6) .3184(6) .067 Uiso calc R 1 . H
C4 -.0073(10) -.1799(6) .2527(7) .067(3) Uani d . 1 . C
H4 -.0348(10) -.2457(6) .2530(7) .080 Uiso calc R 1 . H
C5 .0893(9) -.1550(6) .2116(7) .058(3) Uani d . 1 . C
H5 .1276(9) -.2012(6) .1832(7) .069 Uiso calc R 1 . H
C6 .1257(8) -.0550(6) .2157(6) .047(2) Uani d . 1 . C
C7 .2217(7) .0843(5) .2092(5) .036(2) Uani d . 1 . C
C8 .3115(7) .1609(5) .1899(5) .036(2) Uani d . 1 . C
C9 .4004(8) .1517(6) .1386(6) .051(2) Uani d . 1 . C
H9 .4093(8) .0916(6) .1093(6) .062 Uiso calc R 1 . H
C10 .4775(8) .2365(7) .1319(6) .057(2) Uani d . 1 . C
H10 .5379(8) .2331(7) .0969(6) .069 Uiso calc R 1 . H
C11 .4638(7) .3225(6) .1760(6) .046(2) Uani d . 1 . C
H11 .5162(7) .3779(6) .1732(6) .056 Uiso calc R 1 . H
C12 .3706(6) .3287(5) .2263(5) .036(2) Uani d . 1 . C
C13 .3352(6) .4101(5) .2733(5) .037(2) Uani d . 1 . C
C14 .3237(7) .5603(5) .3196(5) .042(2) Uani d . 1 . C
C15 .3409(9) .6608(6) .3346(7) .056(2) Uani d . 1 . C
H15 .4040(9) .6988(6) .3171(7) .067 Uiso calc R 1 . H
C16 .2586(10) .7005(7) .3771(7) .069(3) Uani d . 1 . C
H16 .2656(10) .7680(7) .3889(7) .083 Uiso calc R 1 . H
C17 .1637(9) .6424(6) .4035(7) .061(3) Uani d . 1 . C
H17 .1101(9) .6725(6) .4328(7) .074 Uiso calc R 1 . H
C18 .1480(7) .5428(6) .3874(6) .045(2) Uani d . 1 . C
H18 .0846(7) .5046(6) .4042(6) .054 Uiso calc R 1 . H
C19 .2305(7) .5017(5) .3449(5) .039(2) Uani d . 1 . C
C1R -.0934(7) .2097(6) .1381(5) .039(2) Uani d . 1 . C
C2R -.1461(7) .2036(6) .0502(6) .048(2) Uani d . 1 . C
H2R -.1093(7) .2362(6) .0070(6) .058 Uiso calc R 1 . H
C3R -.2505(8) .1505(7) .0275(7) .061(3) Uani d . 1 . C
H3R -.2858(8) .1492(7) -.0304(7) .073 Uiso calc R 1 . H
C4R -.3052(8) .0981(7) .0895(7) .057(2) Uani d . 1 . C
H4R -.3757(8) .0601(7) .0729(7) .069 Uiso calc R 1 . H
C5R -.2546(8) .1028(6) .1750(7) .053(2) Uani d . 1 . C
H5R -.2909(8) .0679(6) .2170(7) .063 Uiso calc R 1 . H
C6R -.1484(7) .1598(6) .2004(6) .042(2) Uani d . 1 . C
H6R -.1152(7) .1638(6) .2594(6) .050 Uiso calc R 1 . H
C7R .1159(7) .2318(5) .0639(5) .035(2) Uani d . 1 . C
C8R .0953(7) .1307(6) .0380(6) .046(2) Uani d . 1 . C
H8R .0455(7) .0906(6) .0679(6) .056 Uiso calc R 1 . H
C9R .1492(9) .0908(7) -.0321(6) .057(2) Uani d . 1 . C
H9R .1348(9) .0237(7) -.0488(6) .069 Uiso calc R 1 . H
C10R .2227(8) .1470(8) -.0773(6) .061(3) Uani d . 1 . C
H10R .2585(8) .1186(8) -.1239(6) .074 Uiso calc R 1 . H
C11R .2433(9) .2449(7) -.0537(6) .062(3) Uani d . 1 . C
H11R .2930(9) .2841(7) -.0845(6) .074 Uiso calc R 1 . H
C12R .1899(7) .2871(6) .0167(5) .044(2) Uani d . 1 . C
H12R .2049(7) .3543(6) .0322(5) .053 Uiso calc R 1 . H
C13R .0319(8) .4021(5) .1441(5) .040(2) Uani d . 1 . C
C14R .1269(9) .4740(6) .1405(5) .048(2) Uani d . 1 . C
H14R .1994(9) .4583(6) .1493(5) .058 Uiso calc R 1 . H
C15R .1131(10) .5689(7) .1240(6) .060(3) Uani d . 1 . C
H15R .1762(10) .6161(7) .1229(6) .073 Uiso calc R 1 . H
C16R .0075(10) .5916(6) .1095(6) .059(3) Uani d . 1 . C
H16R -.0021(10) .6536(6) .0959(6) .071 Uiso calc R 1 . H
C17R -.0846(10) .5232(7) .1150(6) .062(3) Uani d . 1 . C
H17R -.1566(10) .5398(7) .1059(6) .075 Uiso calc R 1 . H
C18R -.0738(8) .4300(6) .1336(6) .046(2) Uani d . 1 . C
H18R -.1382(8) .3856(6) .1391(6) .055 Uiso calc R 1 . H
C19R .2593(7) .3145(5) .5436(5) .037(2) Uani d . 1 . C
C20R .3246(9) .3070(7) .6208(6) .058(2) Uani d . 1 . C
H20R .3736(9) .2610(7) .6200(6) .069 Uiso calc R 1 . H
C21R .3195(10) .3661(8) .6997(6) .069(3) Uani d . 1 . C
H21R .3650(10) .3603(8) .7517(6) .083 Uiso calc R 1 . H
C22R .2470(9) .4334(8) .7013(7) .069(3) Uani d . 1 . C
H22R .2446(9) .4746(8) .7541(7) .083 Uiso calc R 1 . H
C23R .1783(8) .4403(7) .6255(7) .058(3) Uani d . 1 . C
H23R .1275(8) .4847(7) .6274(7) .070 Uiso calc R 1 . H
C24R .1841(7) .3818(6) .5466(6) .045(2) Uani d . 1 . C
H24R .1377(7) .3870(6) .4950(6) .054 Uiso calc R 1 . H
C25R .4244(6) .2695(5) .4218(5) .035(2) Uani d . 1 . C
C26R .4766(7) .2027(6) .3748(5) .042(2) Uani d . 1 . C
H26R .4380(7) .1402(6) .3556(5) .050 Uiso calc R 1 . H
C27R .5880(8) .2285(7) .3557(6) .052(2) Uani d . 1 . C
H27R .6240(8) .1828(7) .3241(6) .063 Uiso calc R 1 . H
C28R .6456(7) .3214(7) .3834(7) .059(3) Uani d . 1 . C
H28R .7206(7) .3379(7) .3715(7) .071 Uiso calc R 1 . H
C29R .5924(8) .3883(7) .4279(7) .059(3) Uani d . 1 . C
H29R .6306(8) .4513(7) .4457(7) .070 Uiso calc R 1 . H
C30R .4808(7) .3635(6) .4472(6) .046(2) Uani d . 1 . C
H30R .4442(7) .4100(6) .4770(6) .055 Uiso calc R 1 . H
C31R .2666(7) .1166(5) .4751(5) .037(2) Uani d . 1 . C
C32R .1613(7) .0576(5) .4659(5) .038(2) Uani d . 1 . C
H32R .0977(7) .0802(5) .4415(5) .045 Uiso calc R 1 . H
C33R .1517(8) -.0340(6) .4930(5) .044(2) Uani d . 1 . C
H33R .0819(8) -.0745(6) .4838(5) .053 Uiso calc R 1 . H
C34R .2420(8) -.0667(6) .5329(6) .048(2) Uani d . 1 . C
H34R .2337(8) -.1291(6) .5508(6) .057 Uiso calc R 1 . H
C35R .3464(8) -.0077(6) .5470(6) .055(2) Uani d . 1 . C
H35R .4081(8) -.0287(6) .5765(6) .067 Uiso calc R 1 . H
C36R .3573(7) .0832(6) .5165(6) .049(2) Uani d . 1 . C
H36R .4278(7) .1226(6) .5242(6) .059 Uiso calc R 1 . H
Cl -.4765(4) .1179(4) -.2025(4) .0829(13) Uiso d PD .70 1 Cl
O3 -.3655(10) .1777(9) -.1930(9) .097(4) Uiso d PD .70 1 O
O4 -.4943(14) .1086(13) -.1023(10) .141(7) Uiso d PD .70 1 O
O5 -.5641(12) .1659(11) -.2371(10) .117(5) Uiso d PD .70 1 O
O6 -.4821(15) .0239(12) -.2462(12) .172(7) Uiso d PD .70 1 O
Cl' .4701(10) .8416(9) .1750(8) .083(3) Uiso d PD .30 2 Cl
O3' .361(3) .776(2) .139(2) .166(17) Uiso d PD .30 2 O
O4' .4857(19) .9305(16) .1285(15) .060(6) Uiso d PD .30 2 O
O5' .560(3) .789(2) .194(2) .147(15) Uiso d PD .30 2 O
O6' .435(3) .889(2) .2722(18) .128(12) Uiso d PD .30 2 O
O1S .418(4) .609(3) .054(3) .46(2) Uiso d . 1 . O
C1S .467(3) .536(3) .023(3) .241(14) Uiso d . 1 . C
C2S .391(2) .489(2) -.063(2) .212(11) Uiso d . 1 . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 International_Tables_Vol_C_Tables_4.2.6.8_and_6.1.1.4
P P 0.1023 0.0942 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
N N 0.0061 0.0033 International_Tables_Vol_C_Tables_4.2.6.8_and_6.1.1.4
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ru N6 . . 177.6(3) yes
N2 Ru N3 . . 78.0(2) yes
N6 Ru N3 . . 100.5(2) yes
N2 Ru N1 . . 77.0(2) yes
N6 Ru N1 . . 104.5(2) yes
N3 Ru N1 . . 155.0(2) yes
N2 Ru P1 . . 89.4(2) yes
N6 Ru P1 . . 88.8(2) yes
N3 Ru P1 . . 91.5(2) yes
N1 Ru P1 . . 88.3(2) yes
N2 Ru P2 . . 89.4(2) yes
N6 Ru P2 . . 92.4(2) yes
N3 Ru P2 . . 87.9(2) yes
N1 Ru P2 . . 91.8(2) yes
P1 Ru P2 . . 178.79(8) yes
C13R P1 C7R . . 104.6(3) ?
C13R P1 C1R . . 102.9(4) ?
C7R P1 C1R . . 99.9(4) ?
C13R P1 Ru . . 117.5(3) ?
C7R P1 Ru . . 110.8(3) ?
C1R P1 Ru . . 118.9(3) ?
C31R P2 C19R . . 102.3(4) ?
C31R P2 C25R . . 102.0(3) ?
C19R P2 C25R . . 103.1(4) ?
C31R P2 Ru . . 118.9(3) ?
C19R P2 Ru . . 119.0(3) ?
C25R P2 Ru . . 109.2(2) ?
C7 N1 C1 . . 104.1(6) ?
C7 N1 Ru . . 111.6(5) ?
C1 N1 Ru . . 144.2(5) ?
C8 N2 C12 . . 119.8(6) ?
C8 N2 Ru . . 121.3(5) ?
C12 N2 Ru . . 118.9(5) ?
C13 N3 C19 . . 105.7(6) ?
C13 N3 Ru . . 110.0(5) ?
C19 N3 Ru . . 144.1(5) ?
C7 N4 C6 . . 104.1(6) ?
C13 N5 C14 . . 105.4(6) ?
O1 N6 O2 . . 118.2(6) yes
O1 N6 Ru . . 120.3(5) yes
O2 N6 Ru . . 121.5(5) yes
C6 C1 C2 . . 120.4(7) ?
C6 C1 N1 . . 106.7(7) ?
C2 C1 N1 . . 132.8(7) ?
C3 C2 C1 . . 115.9(8) ?
C4 C3 C2 . . 122.1(9) ?
C5 C4 C3 . . 123.3(8) ?
C4 C5 C6 . . 114.6(8) ?
N4 C6 C1 . . 109.0(7) ?
N4 C6 C5 . . 127.3(8) ?
C1 C6 C5 . . 123.7(9) ?
N1 C7 N4 . . 116.1(7) ?
N1 C7 C8 . . 121.1(6) ?
N4 C7 C8 . . 122.9(7) ?
N2 C8 C9 . . 122.5(7) ?
N2 C8 C7 . . 109.0(6) ?
C9 C8 C7 . . 128.5(7) ?
C8 C9 C10 . . 117.8(8) ?
C11 C10 C9 . . 120.0(8) ?
C10 C11 C12 . . 120.2(8) ?
N2 C12 C11 . . 119.5(7) ?
N2 C12 C13 . . 109.9(6) ?
C11 C12 C13 . . 130.5(7) ?
N3 C13 N5 . . 113.6(7) ?
N3 C13 C12 . . 123.1(7) ?
N5 C13 C12 . . 123.1(7) ?
N5 C14 C15 . . 127.5(8) ?
N5 C14 C19 . . 108.7(6) ?
C15 C14 C19 . . 123.7(8) ?
C16 C15 C14 . . 115.2(9) ?
C15 C16 C17 . . 122.0(8) ?
C18 C17 C16 . . 121.8(9) ?
C17 C18 C19 . . 116.9(8) ?
C18 C19 C14 . . 120.4(7) ?
C18 C19 N3 . . 133.0(7) ?
C14 C19 N3 . . 106.5(7) ?
C6R C1R C2R . . 118.8(8) ?
C6R C1R P1 . . 122.5(6) ?
C2R C1R P1 . . 118.5(6) ?
C3R C2R C1R . . 120.5(9) ?
C2R C3R C4R . . 120.9(9) ?
C5R C4R C3R . . 119.2(9) ?
C4R C5R C6R . . 120.6(9) ?
C1R C6R C5R . . 119.9(8) ?
C12R C7R C8R . . 117.2(7) ?
C12R C7R P1 . . 125.3(6) ?
C8R C7R P1 . . 117.3(6) ?
C9R C8R C7R . . 119.9(8) ?
C10R C9R C8R . . 121.8(9) ?
C11R C10R C9R . . 119.3(9) ?
C10R C11R C12R . . 120.1(9) ?
C7R C12R C11R . . 121.7(8) ?
C18R C13R C14R . . 117.4(7) ?
C18R C13R P1 . . 122.2(7) ?
C14R C13R P1 . . 120.4(7) ?
C15R C14R C13R . . 120.7(9) ?
C16R C15R C14R . . 119.8(10) ?
C15R C16R C17R . . 119.7(9) ?
C16R C17R C18R . . 121.8(10) ?
C17R C18R C13R . . 120.4(9) ?
C20R C19R C24R . . 118.6(8) ?
C20R C19R P2 . . 120.0(7) ?
C24R C19R P2 . . 121.3(6) ?
C19R C20R C21R . . 121.2(9) ?
C22R C21R C20R . . 119.6(9) ?
C23R C22R C21R . . 120.2(9) ?
C22R C23R C24R . . 120.1(9) ?
C23R C24R C19R . . 120.2(8) ?
C26R C25R C30R . . 119.9(7) ?
C26R C25R P2 . . 119.3(6) ?
C30R C25R P2 . . 120.3(6) ?
C25R C26R C27R . . 119.6(8) ?
C28R C27R C26R . . 120.5(8) ?
C29R C28R C27R . . 119.6(8) ?
C28R C29R C30R . . 120.4(8) ?
C25R C30R C29R . . 119.9(8) ?
C36R C31R C32R . . 118.5(7) ?
C36R C31R P2 . . 124.0(6) ?
C32R C31R P2 . . 117.4(6) ?
C33R C32R C31R . . 119.7(8) ?
C34R C33R C32R . . 121.3(8) ?
C33R C34R C35R . . 120.2(7) ?
C34R C35R C36R . . 118.7(8) ?
C31R C36R C35R . . 121.6(8) ?
O6 Cl O5 . . 112.2(10) ?
O6 Cl O3 . . 115.4(9) ?
O5 Cl O3 . . 113.3(8) ?
O6 Cl O4 . . 107.3(9) ?
O5 Cl O4 . . 106.8(9) ?
O3 Cl O4 . . 100.6(8) ?
O5' Cl' O4' . . 122.3(15) ?
O5' Cl' O3' . . 112.4(15) ?
O4' Cl' O3' . . 111.3(14) ?
O5' Cl' O6' . . 107.4(14) ?
O4' Cl' O6' . . 99.5(12) ?
O3' Cl' O6' . . 100.7(13) ?
O1S C1S C1S . 2_665 170.(5) ?
O1S C1S C2S . . 105.(4) ?
C1S C1S C2S 2_665 . 75.(3) ?
O1S C1S C2S . 2_665 126.(4) ?
C1S C1S C2S 2_665 2_665 53.(2) ?
C2S C1S C2S . 2_665 128.(3) ?
C1S C2S C1S . 2_665 52.(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru N2 . 2.011(6) yes
Ru N6 . 2.057(6) yes
Ru N3 . 2.116(6) yes
Ru N1 . 2.134(6) yes
Ru P1 . 2.407(2) yes
Ru P2 . 2.432(2) yes
P1 C13R . 1.826(7) yes
P1 C7R . 1.834(8) yes
P1 C1R . 1.839(8) yes
P2 C31R . 1.834(7) yes
P2 C19R . 1.836(8) yes
P2 C25R . 1.845(8) yes
N1 C7 . 1.299(9) yes
N1 C1 . 1.412(9) yes
N2 C8 . 1.337(9) yes
N2 C12 . 1.365(9) yes
N3 C13 . 1.318(9) yes
N3 C19 . 1.413(9) yes
N4 C7 . 1.326(8) yes
N4 C6 . 1.368(10) yes
N5 C13 . 1.347(9) yes
N5 C14 . 1.374(10) yes
N6 O1 . 1.229(8) yes
N6 O2 . 1.245(8) yes
C1 C6 . 1.375(11) ?
C1 C2 . 1.405(11) ?
C2 C3 . 1.385(11) ?
C3 C4 . 1.372(13) ?
C4 C5 . 1.371(14) ?
C5 C6 . 1.392(11) ?
C7 C8 . 1.470(11) ?
C8 C9 . 1.372(11) ?
C9 C10 . 1.408(12) ?
C10 C11 . 1.344(12) ?
C11 C12 . 1.402(11) ?
C12 C13 . 1.407(11) ?
C14 C15 . 1.378(11) ?
C14 C19 . 1.387(11) ?
C15 C16 . 1.367(14) ?
C16 C17 . 1.405(14) ?
C17 C18 . 1.367(11) ?
C18 C19 . 1.378(11) ?
C1R C6R . 1.370(11) ?
C1R C2R . 1.400(11) ?
C2R C3R . 1.356(12) ?
C3R C4R . 1.384(14) ?
C4R C5R . 1.360(13) ?
C5R C6R . 1.401(11) ?
C7R C12R . 1.375(11) ?
C7R C8R . 1.403(10) ?
C8R C9R . 1.381(12) ?
C9R C10R . 1.360(13) ?
C10R C11R . 1.356(13) ?
C11R C12R . 1.395(12) ?
C13R C18R . 1.383(12) ?
C13R C14R . 1.412(12) ?
C14R C15R . 1.403(12) ?
C15R C16R . 1.357(14) ?
C16R C17R . 1.363(14) ?
C17R C18R . 1.380(11) ?
C19R C20R . 1.365(12) ?
C19R C24R . 1.392(11) ?
C20R C21R . 1.376(13) ?
C21R C22R . 1.370(15) ?
C22R C23R . 1.366(14) ?
C23R C24R . 1.373(12) ?
C25R C26R . 1.362(11) ?
C25R C30R . 1.384(11) ?
C26R C27R . 1.391(12) ?
C27R C28R . 1.382(13) ?
C28R C29R . 1.353(13) ?
C29R C30R . 1.392(12) ?
C31R C36R . 1.374(11) ?
C31R C32R . 1.391(11) ?
C32R C33R . 1.373(10) ?
C33R C34R . 1.355(12) ?
C34R C35R . 1.382(12) ?
C35R C36R . 1.385(11) ?
Cl O6 . 1.392(15) ?
Cl O5 . 1.419(13) ?
Cl O3 . 1.452(12) ?
Cl O4 . 1.542(15) ?
Cl' O5' . 1.41(2) ?
Cl' O4' . 1.48(2) ?
Cl' O3' . 1.51(3) ?
Cl' O6' . 1.64(3) ?
O1S C1S . 1.30(4) ?
C1S C1S 2_665 1.51(6) ?
C1S C2S . 1.54(4) ?
C1S C2S 2_665 1.86(4) ?
C2S C1S 2_665 1.86(4) ?
