#------------------------------------------------------------------------------
#$Date: 2017-02-04 04:20:05 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/68/4086899.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_4086899
loop_
_publ_author_name
'Teator, Aaron J.'
'Shao, Huiling'
'Lu, Gang'
'Liu, Peng'
'Bielawski, Christopher W.'
_publ_section_title
;
 A Photoswitchable Olefin Metathesis Catalyst
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              490
_journal_paper_doi               10.1021/acs.organomet.6b00913
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C53 H52 Cl2 N2 O Ru S2, 0.5(C6 H6)'
_chemical_formula_sum            'C56 H55 Cl2 N2 O Ru S2'
_chemical_formula_weight         1008.11
_chemical_name_common            PhTh-HG2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                116.309(12)
_cell_angle_beta                 101.83(5)
_cell_angle_gamma                104.59(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0991(13)
_cell_length_b                   14.6391(3)
_cell_length_c                   15.606(5)
_cell_measurement_reflns_used    789
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.4
_cell_volume                     2417.0(16)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30237
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.442
_diffrn_reflns_theta_min         6.799
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+1.2188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6249
_reflns_number_total             8679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00913_si_002.cif
_cod_data_source_block           PhTh-HG2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086899.cif.
;
_cod_original_cell_volume        2416.9(10)
_cod_database_code               4086899
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.3164(3) 0.6493(3) 0.3783(3) 0.0168(9) Uani 1 1 d . .
C2 C 0.4675(3) 0.7647(3) 0.5304(3) 0.0169(8) Uani 1 1 d . .
C3 C 0.5102(3) 0.7300(3) 0.4546(3) 0.0167(8) Uani 1 1 d . .
C4 C 0.2736(3) 0.7265(3) 0.5388(3) 0.0160(8) Uani 1 1 d . .
C5 C 0.2329(4) 0.6467(4) 0.5632(3) 0.0212(9) Uani 1 1 d . .
C6 C 0.1597(4) 0.6601(4) 0.6157(3) 0.0247(10) Uani 1 1 d . .
H6 H 0.1318 0.6083 0.6331 0.030 Uiso 1 1 calc R U
C7 C 0.1264(4) 0.7490(4) 0.6434(3) 0.0268(10) Uani 1 1 d . .
C8 C 0.1699(4) 0.8273(4) 0.6186(3) 0.0251(10) Uani 1 1 d . .
H8 H 0.1484 0.8872 0.6372 0.030 Uiso 1 1 calc R U
C9 C 0.2444(4) 0.8179(4) 0.5666(3) 0.0202(9) Uani 1 1 d . .
C10 C 0.2652(4) 0.5479(4) 0.5297(3) 0.0259(10) Uani 1 1 d . .
H10A H 0.2444 0.5113 0.5654 0.039 Uiso 1 1 calc R U
H10B H 0.3455 0.5719 0.5455 0.039 Uiso 1 1 calc R U
H10C H 0.2262 0.4974 0.4571 0.039 Uiso 1 1 calc R U
C11 C 0.0454(5) 0.7611(5) 0.7010(4) 0.0424(13) Uani 1 1 d . .
H11A H -0.0236 0.6960 0.6618 0.064 Uiso 1 1 calc R U
H11B H 0.0290 0.8247 0.7113 0.064 Uiso 1 1 calc R U
H11C H 0.0797 0.7702 0.7664 0.064 Uiso 1 1 calc R U
C12 C 0.2898(4) 0.9013(4) 0.5382(4) 0.0282(11) Uani 1 1 d . .
H12A H 0.3687 0.9448 0.5798 0.042 Uiso 1 1 calc R U
H12B H 0.2488 0.9488 0.5497 0.042 Uiso 1 1 calc R U
H12C H 0.2809 0.8635 0.4671 0.042 Uiso 1 1 calc R U
C13 C 0.4198(3) 0.5911(3) 0.2629(3) 0.0190(9) Uani 1 1 d . .
C14 C 0.4276(4) 0.4898(4) 0.2419(3) 0.0218(9) Uani 1 1 d . .
C15 C 0.4124(4) 0.4140(4) 0.1419(4) 0.0302(11) Uani 1 1 d . .
H15 H 0.4166 0.3463 0.1267 0.036 Uiso 1 1 calc R U
C16 C 0.3911(4) 0.4367(4) 0.0641(4) 0.0350(12) Uani 1 1 d . .
C17 C 0.3940(4) 0.5418(4) 0.0907(3) 0.0318(11) Uani 1 1 d . .
H17 H 0.3847 0.5594 0.0399 0.038 Uiso 1 1 calc R U
C18 C 0.4100(4) 0.6214(4) 0.1891(3) 0.0226(9) Uani 1 1 d . .
C19 C 0.4530(4) 0.4642(4) 0.3250(4) 0.0287(10) Uani 1 1 d . .
H19A H 0.4446 0.3883 0.2952 0.043 Uiso 1 1 calc R U
H19B H 0.4014 0.4763 0.3605 0.043 Uiso 1 1 calc R U
H19C H 0.5293 0.5116 0.3726 0.043 Uiso 1 1 calc R U
C20 C 0.3611(5) 0.3490(5) -0.0464(4) 0.0522(16) Uani 1 1 d . .
H20A H 0.3919 0.2954 -0.0487 0.078 Uiso 1 1 calc R U
H20B H 0.3921 0.3829 -0.0808 0.078 Uiso 1 1 calc R U
H20C H 0.2802 0.3131 -0.0800 0.078 Uiso 1 1 calc R U
C21 C 0.4240(4) 0.7369(4) 0.2135(4) 0.0305(11) Uani 1 1 d . .
H21A H 0.4920 0.7703 0.2059 0.046 Uiso 1 1 calc R U
H21B H 0.4288 0.7806 0.2828 0.046 Uiso 1 1 calc R U
H21C H 0.3600 0.7333 0.1672 0.046 Uiso 1 1 calc R U
C22 C 0.6498(4) 1.0004(4) 0.6288(4) 0.0310(11) Uani 1 1 d . .
H22A H 0.7078 0.9775 0.6085 0.047 Uiso 1 1 calc R U
H22B H 0.6808 1.0793 0.6745 0.047 Uiso 1 1 calc R U
H22C H 0.5888 0.9798 0.5691 0.047 Uiso 1 1 calc R U
C23 C 0.6067(4) 0.9458(3) 0.6819(3) 0.0208(9) Uani 1 1 d . .
C24 C 0.5248(4) 0.8430(3) 0.6414(3) 0.0187(9) Uani 1 1 d . .
C25 C 0.5064(4) 0.8198(3) 0.7179(3) 0.0189(9) Uani 1 1 d . .
H25 H 0.4525 0.7540 0.7023 0.023 Uiso 1 1 calc R U
C26 C 0.5751(4) 0.9026(4) 0.8158(3) 0.0228(9) Uani 1 1 d . .
C27 C 0.5787(4) 0.9081(4) 0.9133(3) 0.0282(11) Uani 1 1 d . .
C28 C 0.4842(4) 0.8458(4) 0.9195(4) 0.0311(11) Uani 1 1 d . .
H28 H 0.4183 0.7993 0.8615 0.037 Uiso 1 1 calc R U
C29 C 0.4873(5) 0.8525(4) 1.0115(4) 0.0401(13) Uani 1 1 d . .
H29 H 0.4245 0.8088 1.0144 0.048 Uiso 1 1 calc R U
C30 C 0.5832(6) 0.9236(5) 1.0985(4) 0.0436(15) Uani 1 1 d . .
H30 H 0.5842 0.9296 1.1605 0.052 Uiso 1 1 calc R U
C31 C 0.6765(5) 0.9850(5) 1.0937(4) 0.0468(15) Uani 1 1 d . .
H31 H 0.7414 1.0323 1.1526 0.056 Uiso 1 1 calc R U
C32 C 0.6756(5) 0.9777(4) 1.0018(4) 0.0368(12) Uani 1 1 d . .
H32 H 0.7400 1.0196 0.9993 0.044 Uiso 1 1 calc R U
C33 C 0.6981(4) 0.7229(4) 0.6099(3) 0.0268(10) Uani 1 1 d . .
H33A H 0.7148 0.7885 0.6738 0.040 Uiso 1 1 calc R U
H33B H 0.7504 0.6893 0.6191 0.040 Uiso 1 1 calc R U
H33C H 0.6222 0.6716 0.5872 0.040 Uiso 1 1 calc R U
C34 C 0.7090(4) 0.7527(3) 0.5310(3) 0.0204(9) Uani 1 1 d . .
C35 C 0.6284(3) 0.7547(3) 0.4609(3) 0.0175(9) Uani 1 1 d . .
C36 C 0.6737(3) 0.7879(3) 0.3987(3) 0.0192(9) Uani 1 1 d . .
H36 H 0.6296 0.7926 0.3471 0.023 Uiso 1 1 calc R U
C37 C 0.7863(4) 0.8120(4) 0.4212(3) 0.0227(9) Uani 1 1 d . .
C38 C 0.8603(4) 0.8460(3) 0.3723(3) 0.0224(9) Uani 1 1 d . .
C39 C 0.8216(4) 0.8746(4) 0.3021(4) 0.0278(10) Uani 1 1 d . .
H39 H 0.7494 0.8753 0.2879 0.033 Uiso 1 1 calc R U
C40 C 0.8896(4) 0.9023(4) 0.2528(4) 0.0342(12) Uani 1 1 d . .
H40 H 0.8628 0.9217 0.2061 0.041 Uiso 1 1 calc R U
C41 C 0.9951(5) 0.9013(4) 0.2723(4) 0.0364(12) Uani 1 1 d . .
H41 H 1.0405 0.9209 0.2397 0.044 Uiso 1 1 calc R U
C42 C 1.0345(5) 0.8716(5) 0.3397(5) 0.0437(14) Uani 1 1 d . .
H42 H 1.1060 0.8689 0.3512 0.052 Uiso 1 1 calc R U
C43 C 0.9690(4) 0.8453(4) 0.3911(4) 0.0351(12) Uani 1 1 d . .
H43 H 0.9975 0.8271 0.4383 0.042 Uiso 1 1 calc R U
C44 C 0.0684(4) 0.5805(4) 0.3324(3) 0.0233(10) Uani 1 1 d . .
C45 C -0.0517(4) 0.5364(4) 0.2725(3) 0.0225(9) Uani 1 1 d . .
C46 C -0.1305(4) 0.5615(4) 0.3172(4) 0.0258(10) Uani 1 1 d . .
H46 H -0.1069 0.6065 0.3881 0.031 Uiso 1 1 calc R U
C47 C -0.2432(4) 0.5201(4) 0.2570(4) 0.0302(11) Uani 1 1 d . .
H47 H -0.2952 0.5380 0.2870 0.036 Uiso 1 1 calc R U
C48 C -0.2777(4) 0.4524(4) 0.1526(4) 0.0357(12) Uani 1 1 d . .
H48 H -0.3540 0.4233 0.1124 0.043 Uiso 1 1 calc R U
C49 C -0.2010(4) 0.4263(4) 0.1052(4) 0.0332(11) Uani 1 1 d . .
H49 H -0.2252 0.3810 0.0343 0.040 Uiso 1 1 calc R U
C50 C -0.0881(4) 0.4693(4) 0.1664(3) 0.0240(10) Uani 1 1 d . .
C51 C -0.0278(4) 0.3699(4) 0.0247(3) 0.0346(12) Uani 1 1 d . .
H51 H -0.0818 0.3796 -0.0208 0.042 Uiso 1 1 calc R U
C52 C 0.0827(4) 0.3898(4) 0.0057(4) 0.0380(12) Uani 1 1 d . .
H52A H 0.1182 0.4663 0.0277 0.057 Uiso 1 1 calc R U
H52B H 0.0674 0.3444 -0.0662 0.057 Uiso 1 1 calc R U
H52C H 0.1322 0.3711 0.0437 0.057 Uiso 1 1 calc R U
C53 C -0.0792(5) 0.2551(4) 0.0071(5) 0.0469(14) Uani 1 1 d . .
H53A H -0.0248 0.2440 0.0489 0.070 Uiso 1 1 calc R U
H53B H -0.0999 0.2008 -0.0640 0.070 Uiso 1 1 calc R U
H53C H -0.1453 0.2479 0.0251 0.070 Uiso 1 1 calc R U
C54 C 0.0306(8) 0.0273(7) 0.0991(6) 0.074(2) Uani 1 1 d . .
H54 H 0.0506 0.0446 0.1668 0.089 Uiso 1 1 calc R U
C55 C 0.0928(7) 0.0953(6) 0.0757(6) 0.072(2) Uani 1 1 d . .
H55 H 0.1550 0.1594 0.1266 0.087 Uiso 1 1 calc R U
C56 C -0.0626(8) -0.0681(8) 0.0234(7) 0.079(2) Uani 1 1 d . .
H56 H -0.1048 -0.1137 0.0409 0.095 Uiso 1 1 calc R U
Cl1 Cl 0.17609(9) 0.69356(9) 0.22367(8) 0.0275(2) Uani 1 1 d . .
Cl2 Cl 0.17152(9) 0.39081(9) 0.24579(8) 0.0278(2) Uani 1 1 d . .
N1 N 0.3487(3) 0.7132(3) 0.4823(2) 0.0170(7) Uani 1 1 d . .
N2 N 0.4166(3) 0.6609(3) 0.3618(2) 0.0170(7) Uani 1 1 d . .
O1 O -0.0018(2) 0.4534(2) 0.1318(2) 0.0246(7) Uani 1 1 d . .
Ru1 Ru 0.16614(3) 0.55644(3) 0.26378(2) 0.01914(10) Uani 1 1 d . .
S1 S 0.66231(10) 1.01212(9) 0.81399(8) 0.0284(3) Uani 1 1 d . .
S2 S 0.83949(9) 0.79488(9) 0.52186(8) 0.0238(2) Uani 1 1 d . .
H44A H 0.089(4) 0.622(4) 0.410(4) 0.021(11) Uiso 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 C1 N2 104.3(3) . .
N1 C1 Ru1 133.4(3) . .
N2 C1 Ru1 122.3(3) . .
C3 C2 N1 106.7(3) . .
C3 C2 C24 130.8(4) . .
N1 C2 C24 122.5(4) . .
C2 C3 N2 106.3(4) . .
C2 C3 C35 130.1(4) . .
N2 C3 C35 123.6(3) . .
C9 C4 C5 122.7(4) . .
C9 C4 N1 118.8(4) . .
C5 C4 N1 118.5(4) . .
C6 C5 C4 117.6(4) . .
C6 C5 C10 121.6(4) . .
C4 C5 C10 120.8(4) . .
C5 C6 C7 121.8(4) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C8 118.8(4) . .
C6 C7 C11 120.4(4) . .
C8 C7 C11 120.8(4) . .
C9 C8 C7 121.5(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C4 117.7(4) . .
C8 C9 C12 121.5(4) . .
C4 C9 C12 120.8(4) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 121.6(4) . .
C18 C13 N2 120.7(4) . .
C14 C13 N2 117.7(4) . .
C15 C14 C13 118.2(4) . .
C15 C14 C19 120.6(4) . .
C13 C14 C19 121.2(4) . .
C16 C15 C14 121.7(4) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 117.8(4) . .
C15 C16 C20 121.1(5) . .
C17 C16 C20 121.0(5) . .
C18 C17 C16 123.1(4) . .
C18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C17 C18 C13 117.0(4) . .
C17 C18 C21 119.4(4) . .
C13 C18 C21 123.4(4) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C22 129.6(4) . .
C24 C23 S1 110.0(3) . .
C22 C23 S1 120.4(3) . .
C23 C24 C25 113.0(4) . .
C23 C24 C2 122.2(4) . .
C25 C24 C2 124.7(4) . .
C26 C25 C24 114.0(4) . .
C26 C25 H25 123.0 . .
C24 C25 H25 123.0 . .
C25 C26 C27 128.9(4) . .
C25 C26 S1 109.6(3) . .
C27 C26 S1 121.5(3) . .
C28 C27 C32 118.3(4) . .
C28 C27 C26 120.7(4) . .
C32 C27 C26 121.0(5) . .
C29 C28 C27 120.5(5) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C30 C29 C28 120.2(5) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 120.1(5) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.5(5) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C27 120.4(5) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C33 129.9(4) . .
C35 C34 S2 110.4(3) . .
C33 C34 S2 119.7(3) . .
C34 C35 C36 112.4(4) . .
C34 C35 C3 123.2(4) . .
C36 C35 C3 124.3(4) . .
C37 C36 C35 114.3(4) . .
C37 C36 H36 122.9 . .
C35 C36 H36 122.9 . .
C36 C37 C38 129.4(4) . .
C36 C37 S2 109.7(3) . .
C38 C37 S2 120.9(3) . .
C39 C38 C43 118.0(4) . .
C39 C38 C37 120.6(4) . .
C43 C38 C37 121.4(4) . .
C38 C39 C40 120.6(4) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C41 C40 C39 120.5(5) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C42 120.2(5) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C43 120.5(5) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C42 C43 C38 120.3(5) . .
C42 C43 H43 119.9 . .
C38 C43 H43 119.9 . .
C45 C44 Ru1 118.4(3) . .
C45 C44 H44A 115(3) . .
Ru1 C44 H44A 127(3) . .
C50 C45 C46 119.2(4) . .
C50 C45 C44 118.3(4) . .
C46 C45 C44 122.6(4) . .
C47 C46 C45 120.5(4) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C48 C47 C46 119.5(4) . .
C48 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C47 C48 C49 121.5(4) . .
C47 C48 H48 119.2 . .
C49 C48 H48 119.2 . .
C50 C49 C48 118.4(4) . .
C50 C49 H49 120.8 . .
C48 C49 H49 120.8 . .
O1 C50 C49 125.6(4) . .
O1 C50 C45 113.4(4) . .
C49 C50 C45 121.0(4) . .
O1 C51 C53 109.7(4) . .
O1 C51 C52 106.9(4) . .
C53 C51 C52 112.0(4) . .
O1 C51 H51 109.4 . .
C53 C51 H51 109.4 . .
C52 C51 H51 109.4 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C56 120.8(7) . .
C55 C54 H54 119.6 . .
C56 C54 H54 119.6 . .
C54 C55 C56 118.6(8) . 2
C54 C55 H55 120.7 . .
C56 C55 H55 120.7 2 .
C55 C56 C54 120.7(7) 2 .
C55 C56 H56 119.7 2 .
C54 C56 H56 119.7 . .
C1 N1 C2 111.3(3) . .
C1 N1 C4 125.9(3) . .
C2 N1 C4 122.8(3) . .
C1 N2 C3 111.4(3) . .
C1 N2 C13 121.5(3) . .
C3 N2 C13 125.9(3) . .
C50 O1 C51 120.2(3) . .
C50 O1 Ru1 110.1(2) . .
C51 O1 Ru1 129.4(3) . .
C44 Ru1 C1 101.83(18) . .
C44 Ru1 O1 79.27(16) . .
C1 Ru1 O1 178.43(15) . .
C44 Ru1 Cl1 97.28(14) . .
C1 Ru1 Cl1 92.25(12) . .
O1 Ru1 Cl1 86.50(9) . .
C44 Ru1 Cl2 102.50(14) . .
C1 Ru1 Cl2 93.73(12) . .
O1 Ru1 Cl2 87.10(9) . .
Cl1 Ru1 Cl2 157.67(4) . .
C23 S1 C26 93.4(2) . .
C34 S2 C37 93.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.364(5) .
C1 N2 1.372(5) .
C1 Ru1 1.994(4) .
C2 C3 1.361(6) .
C2 N1 1.408(5) .
C2 C24 1.467(6) .
C3 N2 1.404(5) .
C3 C35 1.470(6) .
C4 C9 1.390(6) .
C4 C5 1.399(6) .
C4 N1 1.443(5) .
C5 C6 1.381(6) .
C5 C10 1.508(6) .
C6 C7 1.392(7) .
C6 H6 0.9300 .
C7 C8 1.395(7) .
C7 C11 1.519(6) .
C8 C9 1.386(6) .
C8 H8 0.9300 .
C9 C12 1.504(6) .
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 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C18 1.401(6) .
C13 C14 1.406(6) .
C13 N2 1.442(5) .
C14 C15 1.390(6) .
C14 C19 1.500(6) .
C15 C16 1.389(7) .
C15 H15 0.9300 .
C16 C17 1.393(7) .
C16 C20 1.511(7) .
C17 C18 1.385(6) .
C17 H17 0.9300 .
C18 C21 1.511(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.481(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.372(6) .
C23 S1 1.726(4) .
C24 C25 1.425(6) .
C25 C26 1.364(6) .
C25 H25 0.9300 .
C26 C27 1.479(6) .
C26 S1 1.734(5) .
C27 C28 1.390(7) .
C27 C32 1.393(7) .
C28 C29 1.386(7) .
C28 H28 0.9300 .
C29 C30 1.376(8) .
C29 H29 0.9300 .
C30 C31 1.360(8) .
C30 H30 0.9300 .
C31 C32 1.387(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.498(6) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.371(6) .
C34 S2 1.723(4) .
C35 C36 1.428(6) .
C36 C37 1.357(6) .
C36 H36 0.9300 .
C37 C38 1.472(6) .
C37 S2 1.733(4) .
C38 C39 1.384(6) .
C38 C43 1.398(6) .
C39 C40 1.387(7) .
C39 H39 0.9300 .
C40 C41 1.358(7) .
C40 H40 0.9300 .
C41 C42 1.362(8) .
C41 H41 0.9300 .
C42 C43 1.385(7) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.455(6) .
C44 Ru1 1.834(5) .
C44 H44A 1.02(5) .
C45 C50 1.391(6) .
C45 C46 1.394(6) .
C46 C47 1.380(6) .
C46 H46 0.9300 .
C47 C48 1.372(7) .
C47 H47 0.9300 .
C48 C49 1.397(7) .
C48 H48 0.9300 .
C49 C50 1.384(6) .
C49 H49 0.9300 .
C50 O1 1.376(5) .
C51 O1 1.466(5) .
C51 C53 1.515(8) .
C51 C52 1.519(7) .
C51 H51 0.9800 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 C55 1.351(10) .
C54 C56 1.387(12) .
C54 H54 0.9300 .
C55 C56 1.352(11) 2
C55 H55 0.9300 .
C56 C55 1.352(11) 2
C56 H56 0.9300 .
Cl1 Ru1 2.3352(11) .
Cl2 Ru1 2.3354(11) .
O1 Ru1 2.252(3) .
