#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202386.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_2202386
loop_
_publ_author_name
'Gott, Andrew L.'
'McGowan, Patrick C.'
'Thornton-Pett, Mark'
_publ_section_title
;Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-κ⁴N](triphenylphosphine)ruthenium(II)
 dichloride dichloromethane sesquisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1015
_journal_page_last               m1017
_journal_paper_doi               10.1107/S160053680302258X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Ru (C12 H20 N4) (C18 H15 P) (C O)] Cl2, 1.5C H2 Cl2'
_chemical_formula_moiety         'C31 H35 N4 O P Ru 2+, 2 Cl 1-, 1.5C H2 Cl2'
_chemical_formula_sum            'C32.5 H38 Cl5 N4 O P Ru'
_chemical_formula_weight         809.96
_chemical_name_systematic
;
Carbonyl[1-(2-pyridylmethyl)-1,4,7-triazacyclononane-
κ⁴N](triphenylphosphine)ruthenium(II) dichloride dichloromethane
sesquisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.5472(14)
_cell_angle_beta                 75.3838(14)
_cell_angle_gamma                68.2566(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8492(2)
_cell_length_b                   12.7740(3)
_cell_length_c                   16.0631(3)
_cell_measurement_reflns_used    34198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.19
_cell_volume                     1782.47(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN '
_computing_molecular_graphics    'XSeed (Barbour, 1999)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD area detector diffractometer
;
_diffrn_measurement_method       'area-detector 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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34198
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0445
_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)+(0.0302P)²+2.9279P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5492
_reflns_number_total             6960
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6356.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C32.50 H38 Cl5 N4 O P Ru'
_cod_database_code               2202386
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 0.74875(3) 0.25654(3) 0.305498(19) 0.02453(10) Uani d . 1 . . Ru
Cl1 0.56658(18) 0.02619(16) 0.85493(10) 0.0781(5) Uani d . 1 . . Cl
Cl2 0.36622(19) 0.1398(2) 0.72944(13) 0.1097(8) Uani d . 1 . . Cl
Cl3 0.90445(17) 0.59680(11) 0.44704(10) 0.0644(4) Uani d . 1 . . Cl
Cl4 0.36061(11) 0.64514(9) 0.34459(7) 0.0394(3) Uani d . 1 . . Cl
Cl5 0.25847(12) 0.14239(10) 0.38265(7) 0.0442(3) Uani d . 1 . . Cl
P1 0.84993(11) 0.36039(8) 0.17403(6) 0.0272(2) Uani d . 1 . . P
O17 0.5305(3) 0.2650(3) 0.20096(19) 0.0423(7) Uani d . 1 . . O
N1 0.6587(3) 0.1667(3) 0.4263(2) 0.0271(7) Uani d . 1 . . N
N4 0.8963(3) 0.2470(3) 0.3891(2) 0.0279(7) Uani d . 1 . . N
H4 0.9901 0.2409 0.3559 0.033 Uiso calc R 1 . . H
N7 0.6166(3) 0.3987(3) 0.3654(2) 0.0292(7) Uani d . 1 . . N
H7 0.5581 0.4536 0.3264 0.035 Uiso calc R 1 . . H
N12 0.8702(3) 0.0839(3) 0.2930(2) 0.0281(7) Uani d . 1 . . N
C2 0.7493(4) 0.1376(3) 0.4969(2) 0.0309(8) Uani d . 1 . . C
H2A 0.7545 0.0599 0.5315 0.037 Uiso calc R 1 . . H
H2B 0.7005 0.1930 0.5369 0.037 Uiso calc R 1 . . H
C3 0.9051(4) 0.1413(3) 0.4576(2) 0.0302(8) Uani d . 1 . . C
H3A 0.9548 0.1415 0.5040 0.036 Uiso calc R 1 . . H
H3B 0.9639 0.0726 0.4315 0.036 Uiso calc R 1 . . H
C5 0.8407(5) 0.3520(3) 0.4286(3) 0.0327(9) Uani d . 1 . . C
H5A 0.9244 0.3798 0.4236 0.039 Uiso calc R 1 . . H
H5B 0.8016 0.3318 0.4918 0.039 Uiso calc R 1 . . H
C6 0.7189(4) 0.4480(3) 0.3843(3) 0.0312(9) Uani d . 1 . . C
H6A 0.6626 0.5042 0.4231 0.037 Uiso calc R 1 . . H
H6B 0.7638 0.4886 0.3290 0.037 Uiso calc R 1 . . H
C8 0.5165(4) 0.3620(3) 0.4477(3) 0.0322(9) Uani d . 1 . . C
H8A 0.5553 0.3593 0.4997 0.039 Uiso calc R 1 . . H
H8B 0.4159 0.4195 0.4498 0.039 Uiso calc R 1 . . H
C9 0.5069(4) 0.2458(3) 0.4512(3) 0.0320(9) Uani d . 1 . . C
H9A 0.4631 0.2153 0.5111 0.038 Uiso calc R 1 . . H
H9B 0.4426 0.2526 0.4102 0.038 Uiso calc R 1 . . H
C10 0.6585(4) 0.0601(3) 0.4047(3) 0.0302(8) Uani d . 1 . . C
H10A 0.5786 0.0787 0.3709 0.036 Uiso calc R 1 . . H
H10B 0.6409 0.0049 0.4593 0.036 Uiso calc R 1 . . H
C11 0.8065(4) 0.0086(3) 0.3516(2) 0.0275(8) Uani d . 1 . . C
C13 1.0049(4) 0.0398(3) 0.2455(3) 0.0304(8) Uani d . 1 . . C
H13 1.0514 0.0909 0.2052 0.037 Uiso calc R 1 . . H
C14 1.0775(5) -0.0774(4) 0.2534(3) 0.0371(10) Uani d . 1 . . C
H14 1.1712 -0.1053 0.2179 0.044 Uiso calc R 1 . . H
C15 1.0141(4) -0.1536(3) 0.3127(3) 0.0369(10) Uani d . 1 . . C
H15 1.0631 -0.2341 0.3190 0.044 Uiso calc R 1 . . H
C16 0.8765(5) -0.1093(3) 0.3628(3) 0.0341(9) Uani d . 1 . . C
H16 0.8304 -0.1596 0.4047 0.041 Uiso calc R 1 . . H
C17 0.6118(4) 0.2627(3) 0.2419(2) 0.0307(9) Uani d . 1 . . C
C111 0.9623(4) 0.2731(3) 0.0915(2) 0.0304(8) Uani d . 1 . . C
C112 1.1099(5) 0.2635(3) 0.0567(3) 0.0365(9) Uani d . 1 . . C
H112 1.1567 0.3052 0.0743 0.044 Uiso calc R 1 . . H
C113 1.1893(5) 0.1920(4) -0.0042(3) 0.0437(11) Uani d . 1 . . C
H113 1.2906 0.1846 -0.0271 0.052 Uiso calc R 1 . . H
C114 1.1227(5) 0.1327(4) -0.0312(3) 0.0446(11) Uani d . 1 . . C
H114 1.1781 0.0838 -0.0720 0.053 Uiso calc R 1 . . H
C115 0.9743(5) 0.1442(4) 0.0012(3) 0.0439(11) Uani d . 1 . . C
H115 0.9268 0.1059 -0.0195 0.053 Uiso calc R 1 . . H
C116 0.8953(5) 0.2117(3) 0.0638(3) 0.0354(9) Uani d . 1 . . C
H116 0.7952 0.2163 0.0880 0.042 Uiso calc R 1 . . H
C121 0.9689(4) 0.4330(3) 0.1884(2) 0.0301(8) Uani d . 1 . . C
C122 1.0944(4) 0.3679(3) 0.2276(2) 0.0304(8) Uani d . 1 . . C
H122 1.1221 0.2865 0.2406 0.036 Uiso calc R 1 . . H
C123 1.1781(5) 0.4211(4) 0.2476(3) 0.0397(10) Uani d . 1 . . C
H123 1.2625 0.3758 0.2743 0.048 Uiso calc R 1 . . H
C124 1.1403(5) 0.5400(4) 0.2291(3) 0.0451(11) Uani d . 1 . . C
H124 1.1969 0.5763 0.2441 0.054 Uiso calc R 1 . . H
C125 1.0187(5) 0.6048(4) 0.1883(3) 0.0398(10) Uani d . 1 . . C
H125 0.9936 0.6860 0.1740 0.048 Uiso calc R 1 . . H
C126 0.9330(5) 0.5528(4) 0.1682(3) 0.0355(9) Uani d . 1 . . C
H126 0.8497 0.5986 0.1405 0.043 Uiso calc R 1 . . H
C131 0.7148(4) 0.4754(3) 0.1118(2) 0.0299(8) Uani d . 1 . . C
C132 0.6002(5) 0.5554(4) 0.1548(3) 0.0448(11) Uani d . 1 . . C
H132 0.5913 0.5481 0.2162 0.054 Uiso calc R 1 . . H
C133 0.4981(5) 0.6459(4) 0.1100(3) 0.0450(11) Uani d . 1 . . C
H133 0.4204 0.6995 0.1408 0.054 Uiso calc R 1 . . H
C134 0.5092(5) 0.6584(4) 0.0206(3) 0.0395(10) Uani d . 1 . . C
H134 0.4390 0.7199 -0.0102 0.047 Uiso calc R 1 . . H
C135 0.6240(5) 0.5800(4) -0.0234(3) 0.0380(10) Uani d . 1 . . C
H135 0.6332 0.5880 -0.0849 0.046 Uiso calc R 1 . . H
C136 0.7263(4) 0.4893(3) 0.0220(3) 0.0337(9) Uani d . 1 . . C
H136 0.8048 0.4363 -0.0090 0.040 Uiso calc R 1 . . H
C1S 0.5507(5) 0.0872(5) 0.7440(3) 0.0560(13) Uani d . 1 . . C
H1SA 0.5934 0.1506 0.7242 0.067 Uiso calc R 1 . . H
H1SB 0.6081 0.0283 0.7075 0.067 Uiso calc R 1 . . H
C2S 0.9070(11) 0.5129(9) 0.5481(6) 0.051(2) Uani d P 0.50 . . C
H2S1 0.8317 0.4740 0.5611 0.061 Uiso calc PR 0.50 . . H
H2S2 0.8825 0.5608 0.5926 0.061 Uiso calc PR 0.50 . . H
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 Ru1 N7 . . 97.24(15) ?
C17 Ru1 N12 . . 91.32(15) ?
N7 Ru1 N12 . . 159.36(12) ?
C17 Ru1 N1 . . 95.92(14) ?
N7 Ru1 N1 . . 81.26(12) yes
N12 Ru1 N1 . . 79.20(12) ?
C17 Ru1 N4 . . 175.49(14) ?
N7 Ru1 N4 . . 80.64(12) yes
N12 Ru1 N4 . . 89.42(11) ?
N1 Ru1 N4 . . 79.84(12) yes
C17 Ru1 P1 . . 85.55(12) yes
N7 Ru1 P1 . . 97.28(9) yes
N12 Ru1 P1 . . 102.10(9) yes
N1 Ru1 P1 . . 178.03(9) ?
N4 Ru1 P1 . . 98.65(9) ?
C2S Cl3 C2S . 2_766 70.5(5) ?
C121 P1 C111 . . 105.06(18) ?
C121 P1 C131 . . 103.39(18) ?
C111 P1 C131 . . 101.83(17) ?
C121 P1 Ru1 . . 114.82(13) ?
C111 P1 Ru1 . . 114.32(13) ?
C131 P1 Ru1 . . 115.84(13) ?
C9 N1 C10 . . 112.9(3) ?
C9 N1 C2 . . 110.6(3) ?
C10 N1 C2 . . 110.7(3) ?
C9 N1 Ru1 . . 105.1(2) ?
C10 N1 Ru1 . . 104.9(2) ?
C2 N1 Ru1 . . 112.4(2) ?
C3 N4 C5 . . 111.5(3) ?
C3 N4 Ru1 . . 107.2(2) ?
C5 N4 Ru1 . . 110.7(2) ?
C3 N4 H4 . . 109.1 ?
C5 N4 H4 . . 109.1 ?
Ru1 N4 H4 . . 109.1 ?
C6 N7 C8 . . 112.0(3) ?
C6 N7 Ru1 . . 107.5(2) ?
C8 N7 Ru1 . . 110.4(2) ?
C6 N7 H7 . . 109.0 ?
C8 N7 H7 . . 109.0 ?
Ru1 N7 H7 . . 109.0 ?
C13 N12 C11 . . 117.8(3) ?
C13 N12 Ru1 . . 129.7(3) ?
C11 N12 Ru1 . . 111.9(2) ?
N1 C2 C3 . . 110.9(3) ?
N1 C2 H2A . . 109.5 ?
C3 C2 H2A . . 109.5 ?
N1 C2 H2B . . 109.5 ?
C3 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.0 ?
N4 C3 C2 . . 109.1(3) ?
N4 C3 H3A . . 109.9 ?
C2 C3 H3A . . 109.9 ?
N4 C3 H3B . . 109.9 ?
C2 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
N4 C5 C6 . . 112.3(3) ?
N4 C5 H5A . . 109.2 ?
C6 C5 H5A . . 109.2 ?
N4 C5 H5B . . 109.2 ?
C6 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
N7 C6 C5 . . 109.7(3) ?
N7 C6 H6A . . 109.7 ?
C5 C6 H6A . . 109.7 ?
N7 C6 H6B . . 109.7 ?
C5 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
C9 C8 N7 . . 111.7(3) ?
C9 C8 H8A . . 109.3 ?
N7 C8 H8A . . 109.3 ?
C9 C8 H8B . . 109.3 ?
N7 C8 H8B . . 109.3 ?
H8A C8 H8B . . 107.9 ?
N1 C9 C8 . . 108.8(3) ?
N1 C9 H9A . . 109.9 ?
C8 C9 H9A . . 109.9 ?
N1 C9 H9B . . 109.9 ?
C8 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
N1 C10 C11 . . 108.1(3) ?
N1 C10 H10A . . 110.1 ?
C11 C10 H10A . . 110.1 ?
N1 C10 H10B . . 110.1 ?
C11 C10 H10B . . 110.1 ?
H10A C10 H10B . . 108.4 ?
N12 C11 C16 . . 121.9(4) ?
N12 C11 C10 . . 116.6(3) ?
C16 C11 C10 . . 121.5(4) ?
N12 C13 C14 . . 122.3(4) ?
N12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 120.1(4) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 118.1(4) ?
C14 C15 H15 . . 120.9 ?
C16 C15 H15 . . 120.9 ?
C11 C16 C15 . . 119.8(4) ?
C11 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
O17 C17 Ru1 . . 178.1(4) yes
C112 C111 C116 . . 119.1(4) ?
C112 C111 P1 . . 123.4(3) ?
C116 C111 P1 . . 117.6(3) ?
C111 C112 C113 . . 119.7(4) ?
C111 C112 H112 . . 120.1 ?
C113 C112 H112 . . 120.1 ?
C114 C113 C112 . . 120.8(4) ?
C114 C113 H113 . . 119.6 ?
C112 C113 H113 . . 119.6 ?
C113 C114 C115 . . 119.9(4) ?
C113 C114 H114 . . 120.1 ?
C115 C114 H114 . . 120.1 ?
C114 C115 C116 . . 120.0(4) ?
C114 C115 H115 . . 120.0 ?
C116 C115 H115 . . 120.0 ?
C115 C116 C111 . . 120.4(4) ?
C115 C116 H116 . . 119.8 ?
C111 C116 H116 . . 119.8 ?
C126 C121 C122 . . 118.3(4) ?
C126 C121 P1 . . 122.3(3) ?
C122 C121 P1 . . 119.2(3) ?
C123 C122 C121 . . 120.6(4) ?
C123 C122 H122 . . 119.7 ?
C121 C122 H122 . . 119.7 ?
C122 C123 C124 . . 120.9(4) ?
C122 C123 H123 . . 119.6 ?
C124 C123 H123 . . 119.6 ?
C125 C124 C123 . . 118.9(4) ?
C125 C124 H124 . . 120.6 ?
C123 C124 H124 . . 120.6 ?
C124 C125 C126 . . 121.0(4) ?
C124 C125 H125 . . 119.5 ?
C126 C125 H125 . . 119.5 ?
C125 C126 C121 . . 120.3(4) ?
C125 C126 H126 . . 119.9 ?
C121 C126 H126 . . 119.9 ?
C136 C131 C132 . . 118.0(4) ?
C136 C131 P1 . . 122.6(3) ?
C132 C131 P1 . . 119.3(3) ?
C131 C132 C133 . . 121.4(4) ?
C131 C132 H132 . . 119.3 ?
C133 C132 H132 . . 119.3 ?
C134 C133 C132 . . 120.3(4) ?
C134 C133 H133 . . 119.9 ?
C132 C133 H133 . . 119.9 ?
C133 C134 C135 . . 119.0(4) ?
C133 C134 H134 . . 120.5 ?
C135 C134 H134 . . 120.5 ?
C134 C135 C136 . . 120.4(4) ?
C134 C135 H135 . . 119.8 ?
C136 C135 H135 . . 119.8 ?
C131 C136 C135 . . 120.9(4) ?
C131 C136 H136 . . 119.6 ?
C135 C136 H136 . . 119.6 ?
Cl2 C1S Cl1 . . 111.3(3) ?
Cl2 C1S H1SA . . 109.4 ?
Cl1 C1S H1SA . . 109.4 ?
Cl2 C1S H1SB . . 109.4 ?
Cl1 C1S H1SB . . 109.4 ?
H1SA C1S H1SB . . 108.0 ?
Cl3 C2S Cl3 . 2_766 109.5(5) ?
Cl3 C2S H2S1 . . 109.8 ?
Cl3 C2S H2S1 2_766 . 109.8 ?
Cl3 C2S H2S2 . . 109.8 ?
Cl3 C2S H2S2 2_766 . 109.8 ?
H2S1 C2S H2S2 . . 108.2 ?
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
Ru1 C17 . 1.855(4) yes
Ru1 N7 . 2.113(3) yes
Ru1 N12 . 2.120(3) yes
Ru1 N1 . 2.136(3) yes
Ru1 N4 . 2.167(3) yes
Ru1 P1 . 2.3743(10) yes
Cl1 C1S . 1.766(5) ?
Cl2 C1S . 1.742(5) ?
Cl3 C2S . 1.691(10) ?
Cl3 C2S 2_766 1.872(10) ?
P1 C121 . 1.828(4) ?
P1 C111 . 1.833(4) ?
P1 C131 . 1.835(4) ?
O17 C17 . 1.146(5) yes
N1 C9 . 1.487(5) ?
N1 C10 . 1.493(5) ?
N1 C2 . 1.504(5) ?
N4 C3 . 1.487(5) ?
N4 C5 . 1.496(5) ?
N4 H4 . 0.9300 ?
N7 C6 . 1.495(5) ?
N7 C8 . 1.515(5) ?
N7 H7 . 0.9300 ?
N12 C13 . 1.351(5) ?
N12 C11 . 1.367(5) ?
C2 C3 . 1.518(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C5 C6 . 1.525(5) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C8 C9 . 1.507(6) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.499(5) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C16 . 1.388(5) ?
C13 C14 . 1.386(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.379(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.389(6) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C111 C112 . 1.391(6) ?
C111 C116 . 1.403(6) ?
C112 C113 . 1.402(6) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.370(7) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.388(7) ?
C114 H114 . 0.9500 ?
C115 C116 . 1.389(6) ?
C115 H115 . 0.9500 ?
C116 H116 . 0.9500 ?
C121 C126 . 1.402(5) ?
C121 C122 . 1.403(5) ?
C122 C123 . 1.382(6) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.389(6) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.386(6) ?
C124 H124 . 0.9500 ?
C125 C126 . 1.388(6) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C131 C136 . 1.386(5) ?
C131 C132 . 1.387(5) ?
C132 C133 . 1.388(6) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.382(6) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.384(6) ?
C134 H134 . 0.9500 ?
C135 C136 . 1.395(6) ?
C135 H135 . 0.9500 ?
C136 H136 . 0.9500 ?
C1S H1SA . 0.9900 ?
C1S H1SB . 0.9900 ?
C2S Cl3 2_766 1.872(10) ?
C2S H2S1 . 0.9900 ?
C2S H2S2 . 0.9900 ?
