#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:38:45 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715277.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_7715277
loop_
_publ_author_name
'Talcik, Jakub'
'Serrato, Melinda R.'
'Del Vecchio, Antonio'
'Colombel-Rouen, Sophie'
'Morvan, Jennifer'
'Roisnel, Thierry'
'Jazzar, Rodolphe'
'Melaimi, Mohand'
'Bertrand, Guy'
'Mauduit, Marc'
_publ_section_title
;
 Cyclic (amino)(barrelene)carbene Ru-complexes: synthesis and reactivity
 in olefin metathesis.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5346
_journal_page_last               5350
_journal_paper_doi               10.1039/d4dt00102h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H35 Cl2 N O Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H37 Cl4 N O Ru'
_chemical_formula_weight         718.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-05-01 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.149(6)
_cell_angle_beta                 96.057(6)
_cell_angle_gamma                90.840(6)
_cell_formula_units_Z            4
_cell_length_a                   11.759(2)
_cell_length_b                   16.076(3)
_cell_length_c                   18.341(3)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.024
_cell_measurement_theta_min      2.221
_cell_volume                     3231.9(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'sealed tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0715 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.9536. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         14226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+1.8440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11994
_reflns_number_total             14226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00102h2.cif
_cod_data_source_block           gb_mm_134_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715275--7715279.cif.
;
_cod_database_code               7715277
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C11A(H11A), C21A(H21A), C31A(H31A)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C34A(H34C,H34D)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C6A(H6A), C7A(H7A),
  C8A(H8A), C9A(H9A), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A),
 C18A(H18A), C24A(H24A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C32A(H32D,
 H32E,H32F), C33A(H33D,H33E,H33F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.36056(2) 0.93614(2) 0.75379(2) 0.01008(4) Uani 1 1 d . . . . .
Cl1 Cl 0.19030(4) 0.99918(4) 0.72390(3) 0.01604(11) Uani 1 1 d . . . . .
Cl2 Cl 0.48338(4) 0.88670(3) 0.83679(3) 0.01526(11) Uani 1 1 d . . . . .
O1 O 0.25336(12) 0.80865(9) 0.72680(8) 0.0134(3) Uani 1 1 d . . . . .
N1 N 0.47120(15) 1.10484(11) 0.84481(10) 0.0128(4) Uani 1 1 d . . . . .
C1 C 0.46325(17) 1.03961(13) 0.77559(11) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.56794(19) 1.17457(14) 0.86229(12) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.60478(18) 1.15239(14) 0.78207(12) 0.0144(4) Uani 1 1 d . . . . .
C4 C 0.54859(17) 1.06312(13) 0.72768(11) 0.0112(4) Uani 1 1 d . . . . .
C5 C 0.49686(18) 1.07906(13) 0.65292(11) 0.0118(4) Uani 1 1 d . . . . .
C6 C 0.38496(18) 1.06067(14) 0.61684(12) 0.0141(4) Uani 1 1 d . . . . .
H6 H 0.329173 1.035576 0.638222 0.017 Uiso 1 1 calc R U . . .
C7 C 0.35550(19) 1.07967(14) 0.54844(12) 0.0169(5) Uani 1 1 d . . . . .
H7 H 0.278956 1.067757 0.523604 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4363(2) 1.11549(15) 0.51666(12) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.415423 1.127573 0.469984 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5486(2) 1.13392(15) 0.55305(13) 0.0182(5) Uani 1 1 d . . . . .
H9 H 0.604590 1.158087 0.531101 0.022 Uiso 1 1 calc R U . . .
C10 C 0.57789(19) 1.11682(14) 0.62120(12) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.69601(19) 1.13406(14) 0.66850(12) 0.0164(5) Uani 1 1 d . . . . .
H11 H 0.753286 1.162005 0.646135 0.020 Uiso 1 1 calc R U . . .
C12 C 0.72874(18) 1.04372(14) 0.67050(12) 0.0144(4) Uani 1 1 d . . . . .
C13 C 0.82494(19) 1.00053(15) 0.64307(12) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.877437 1.027261 0.620650 0.022 Uiso 1 1 calc R U . . .
C14 C 0.84403(19) 0.91742(15) 0.64867(12) 0.0185(5) Uani 1 1 d . . . . .
H14 H 0.908890 0.886784 0.628855 0.022 Uiso 1 1 calc R U . . .
C15 C 0.76919(19) 0.87945(15) 0.68285(12) 0.0172(5) Uani 1 1 d . . . . .
H15 H 0.784051 0.823502 0.687597 0.021 Uiso 1 1 calc R U . . .
C16 C 0.67157(18) 0.92254(14) 0.71059(11) 0.0131(4) Uani 1 1 d . . . . .
H16 H 0.620559 0.896381 0.734424 0.016 Uiso 1 1 calc R U . . .
C17 C 0.65030(18) 1.00376(14) 0.70286(11) 0.0120(4) Uani 1 1 d . . . . .
C18 C 0.67916(18) 1.19029(14) 0.75274(12) 0.0168(5) Uani 1 1 d . . . . .
H18 H 0.718063 1.246265 0.780687 0.020 Uiso 1 1 calc R U . . .
C19 C 0.5304(2) 1.26970(15) 0.89493(14) 0.0248(5) Uani 1 1 d . . . . .
H19A H 0.593995 1.311209 0.897749 0.037 Uiso 1 1 calc R U . . .
H19B H 0.508161 1.281284 0.947402 0.037 Uiso 1 1 calc R U . . .
H19C H 0.465011 1.277600 0.860569 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6669(2) 1.15872(17) 0.91718(13) 0.0240(5) Uani 1 1 d . . . . .
H20A H 0.645920 1.177468 0.970567 0.036 Uiso 1 1 calc R U . . .
H20B H 0.735913 1.193136 0.916300 0.036 Uiso 1 1 calc R U . . .
H20C H 0.681898 1.095466 0.899613 0.036 Uiso 1 1 calc R U . . .
C21 C 0.38788(19) 1.10311(15) 0.90031(12) 0.0161(5) Uani 1 1 d . . . . .
H21 H 0.349013 1.042422 0.878833 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2936(2) 1.16730(15) 0.90099(13) 0.0210(5) Uani 1 1 d . . . . .
H22A H 0.324214 1.228208 0.929742 0.032 Uiso 1 1 calc R U . . .
H22B H 0.230441 1.153485 0.926535 0.032 Uiso 1 1 calc R U . . .
H22C H 0.265463 1.161490 0.847136 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4428(2) 1.11373(16) 0.98245(12) 0.0227(5) Uani 1 1 d . . . . .
H23A H 0.503040 1.071511 0.979008 0.034 Uiso 1 1 calc R U . . .
H23B H 0.384432 1.102152 1.012662 0.034 Uiso 1 1 calc R U . . .
H23C H 0.476197 1.174358 1.008415 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40119(17) 0.87018(13) 0.65789(11) 0.0113(4) Uani 1 1 d . . . . .
H24 H 0.450546 0.895675 0.632522 0.014 Uiso 1 1 calc R U . . .
C25 C 0.35761(17) 0.77908(14) 0.62111(11) 0.0114(4) Uani 1 1 d . . . . .
C26 C 0.27740(18) 0.74651(14) 0.65781(11) 0.0120(4) Uani 1 1 d . . . . .
C27 C 0.22995(18) 0.66050(14) 0.62555(12) 0.0137(4) Uani 1 1 d . . . . .
H27 H 0.175149 0.639708 0.650703 0.016 Uiso 1 1 calc R U . . .
C28 C 0.26434(18) 0.60494(14) 0.55524(12) 0.0152(4) Uani 1 1 d . . . . .
H28 H 0.231668 0.546024 0.532203 0.018 Uiso 1 1 calc R U . . .
C29 C 0.34515(18) 0.63411(14) 0.51849(12) 0.0143(4) Uani 1 1 d . . . . .
H29 H 0.368261 0.595244 0.471021 0.017 Uiso 1 1 calc R U . . .
C30 C 0.39206(18) 0.72017(14) 0.55125(11) 0.0122(4) Uani 1 1 d . . . . .
H30 H 0.448258 0.739833 0.526338 0.015 Uiso 1 1 calc R U . . .
C31 C 0.16396(18) 0.78718(15) 0.76926(12) 0.0158(5) Uani 1 1 d . . . . .
H31 H 0.173021 0.725899 0.770482 0.019 Uiso 1 1 calc R U . . .
C32 C 0.04683(19) 0.79185(16) 0.72761(14) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.033862 0.853501 0.732429 0.033 Uiso 1 1 calc R U . . .
H32B H -0.012349 0.769901 0.751333 0.033 Uiso 1 1 calc R U . . .
H32C H 0.043388 0.755148 0.672190 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1845(2) 0.85388(15) 0.85203(13) 0.0207(5) Uani 1 1 d . . . . .
H33A H 0.261674 0.848697 0.875449 0.031 Uiso 1 1 calc R U . . .
H33B H 0.127874 0.841973 0.883288 0.031 Uiso 1 1 calc R U . . .
H33C H 0.177054 0.914024 0.850765 0.031 Uiso 1 1 calc R U . . .
Ru1A Ru 0.98107(2) 0.43838(2) 0.74602(2) 0.00973(4) Uani 1 1 d . . . . .
Cl1A Cl 0.88401(4) 0.38258(3) 0.82542(3) 0.01436(11) Uani 1 1 d . . . . .
Cl2A Cl 1.14240(4) 0.50795(4) 0.72278(3) 0.01663(11) Uani 1 1 d . . . . .
O1A O 1.07685(12) 0.31046(9) 0.71454(8) 0.0145(3) Uani 1 1 d . . . . .
N1A N 0.90101(14) 0.60260(11) 0.84111(9) 0.0109(4) Uani 1 1 d . . . . .
C1A C 0.88727(17) 0.54045(13) 0.76973(11) 0.0114(4) Uani 1 1 d . . . . .
C2A C 0.80874(18) 0.66875(14) 0.85921(12) 0.0136(4) Uani 1 1 d . . . . .
C3A C 0.74943(18) 0.65130(13) 0.77820(12) 0.0130(4) Uani 1 1 d . . . . .
C4A C 0.78779(18) 0.56450(13) 0.72170(11) 0.0111(4) Uani 1 1 d . . . . .
C5A C 0.67722(17) 0.50293(14) 0.69404(11) 0.0110(4) Uani 1 1 d . . . . .
C6A C 0.65840(18) 0.41986(14) 0.69917(11) 0.0131(4) Uani 1 1 d . . . . .
H6A H 0.717503 0.393637 0.721863 0.016 Uiso 1 1 calc R U . . .
C7A C 0.55079(18) 0.37514(15) 0.67034(12) 0.0161(5) Uani 1 1 d . . . . .
H7A H 0.537110 0.318117 0.673411 0.019 Uiso 1 1 calc R U . . .
C8A C 0.46446(19) 0.41320(15) 0.63750(12) 0.0174(5) Uani 1 1 d . . . . .
H8A H 0.392514 0.381694 0.617081 0.021 Uiso 1 1 calc R U . . .
C9A C 0.48258(18) 0.49745(15) 0.63425(12) 0.0168(5) Uani 1 1 d . . . . .
H9A H 0.422838 0.523753 0.612205 0.020 Uiso 1 1 calc R U . . .
C10A C 0.58797(18) 0.54296(14) 0.66325(11) 0.0136(4) Uani 1 1 d . . . . .
C11A C 0.62022(18) 0.63577(14) 0.66489(12) 0.0150(4) Uani 1 1 d . . . . .
H11A H 0.555556 0.663704 0.643627 0.018 Uiso 1 1 calc R U . . .
C12A C 0.72345(18) 0.62470(14) 0.61926(12) 0.0143(4) Uani 1 1 d . . . . .
C13A C 0.73168(19) 0.65034(14) 0.55516(12) 0.0161(5) Uani 1 1 d . . . . .
H13A H 0.668976 0.675970 0.535259 0.019 Uiso 1 1 calc R U . . .
C14A C 0.83234(19) 0.63830(14) 0.52015(12) 0.0174(5) Uani 1 1 d . . . . .
H14A H 0.839127 0.656354 0.476562 0.021 Uiso 1 1 calc R U . . .
C15A C 0.92286(19) 0.59981(14) 0.54915(12) 0.0156(4) Uani 1 1 d . . . . .
H15A H 0.991337 0.591418 0.524866 0.019 Uiso 1 1 calc R U . . .
C16A C 0.91503(18) 0.57319(13) 0.61346(11) 0.0124(4) Uani 1 1 d . . . . .
H16A H 0.977447 0.546801 0.632810 0.015 Uiso 1 1 calc R U . . .
C17A C 0.81471(18) 0.58586(13) 0.64866(11) 0.0117(4) Uani 1 1 d . . . . .
C18A C 0.66522(18) 0.68906(14) 0.75026(12) 0.0155(5) Uani 1 1 d . . . . .
H18A H 0.635559 0.743449 0.779820 0.019 Uiso 1 1 calc R U . . .
C19A C 0.72368(19) 0.64286(15) 0.90690(12) 0.0189(5) Uani 1 1 d . . . . .
H19D H 0.759547 0.655872 0.960626 0.028 Uiso 1 1 calc R U . . .
H19E H 0.702146 0.579304 0.883065 0.028 Uiso 1 1 calc R U . . .
H19F H 0.655110 0.676884 0.907413 0.028 Uiso 1 1 calc R U . . .
C20A C 0.8543(2) 0.76527(14) 0.89933(13) 0.0193(5) Uani 1 1 d . . . . .
H20D H 0.909604 0.779677 0.868488 0.029 Uiso 1 1 calc R U . . .
H20E H 0.891870 0.773383 0.951787 0.029 Uiso 1 1 calc R U . . .
H20F H 0.790488 0.804574 0.903398 0.029 Uiso 1 1 calc R U . . .
C21A C 0.99837(18) 0.60000(14) 0.89969(12) 0.0146(4) Uani 1 1 d . . . . .
H21A H 1.031145 0.540745 0.877127 0.018 Uiso 1 1 calc R U . . .
C22A C 0.9639(2) 0.60384(16) 0.97841(12) 0.0211(5) Uani 1 1 d . . . . .
H22D H 0.903252 0.557960 0.970292 0.032 Uiso 1 1 calc R U . . .
H22E H 0.935655 0.662355 1.005048 0.032 Uiso 1 1 calc R U . . .
H22F H 1.030430 0.593661 1.010572 0.032 Uiso 1 1 calc R U . . .
C23A C 1.0951(2) 0.66820(16) 0.90921(13) 0.0218(5) Uani 1 1 d . . . . .
H23D H 1.072149 0.727480 0.939100 0.033 Uiso 1 1 calc R U . . .
H23E H 1.111668 0.666731 0.857539 0.033 Uiso 1 1 calc R U . . .
H23F H 1.163738 0.654301 0.937116 0.033 Uiso 1 1 calc R U . . .
C24A C 0.91145(18) 0.37787(14) 0.64700(12) 0.0128(4) Uani 1 1 d . . . . .
H24A H 0.853460 0.404264 0.623532 0.015 Uiso 1 1 calc R U . . .
C25A C 0.94541(18) 0.28950(14) 0.60469(12) 0.0133(4) Uani 1 1 d . . . . .
C26A C 1.03325(18) 0.25389(14) 0.64146(12) 0.0134(4) Uani 1 1 d . . . . .
C27A C 1.06913(19) 0.16937(14) 0.60460(13) 0.0180(5) Uani 1 1 d . . . . .
H27A H 1.127599 0.145235 0.629879 0.022 Uiso 1 1 calc R U . . .
C28A C 1.0173(2) 0.12070(15) 0.52958(13) 0.0214(5) Uani 1 1 d . . . . .
H28A H 1.042531 0.063296 0.503421 0.026 Uiso 1 1 calc R U . . .
C29A C 0.9297(2) 0.15373(15) 0.49178(13) 0.0213(5) Uani 1 1 d . . . . .
H29A H 0.894958 0.119137 0.440890 0.026 Uiso 1 1 calc R U . . .
C30A C 0.89415(19) 0.23776(15) 0.52967(12) 0.0174(5) Uani 1 1 d . . . . .
H30A H 0.834203 0.260779 0.504564 0.021 Uiso 1 1 calc R U . . .
C31A C 1.17800(18) 0.28644(15) 0.75605(12) 0.0159(5) Uani 1 1 d . . . . .
H31A H 1.166350 0.224273 0.754994 0.019 Uiso 1 1 calc R U . . .
C32A C 1.18676(19) 0.35053(15) 0.83967(12) 0.0193(5) Uani 1 1 d . . . . .
H32D H 1.117198 0.343573 0.862584 0.029 Uiso 1 1 calc R U . . .
H32E H 1.195274 0.411491 0.840244 0.029 Uiso 1 1 calc R U . . .
H32F H 1.253473 0.337943 0.870230 0.029 Uiso 1 1 calc R U . . .
C33A C 1.28348(19) 0.29413(16) 0.71730(14) 0.0228(5) Uani 1 1 d . . . . .
H33D H 1.297911 0.356061 0.721990 0.034 Uiso 1 1 calc R U . . .
H33E H 1.270987 0.256810 0.661886 0.034 Uiso 1 1 calc R U . . .
H33F H 1.349706 0.274487 0.742994 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl 0.43337(7) 0.53563(5) 0.91572(4) 0.04423(19) Uani 1 1 d . . . . .
Cl4 Cl 0.40880(5) 0.67095(4) 0.84227(4) 0.03438(15) Uani 1 1 d . . . . .
C34 C 0.4229(2) 0.55702(16) 0.82681(13) 0.0246(5) Uani 1 1 d . . . . .
H34A H 0.492180 0.537173 0.800674 0.030 Uiso 1 1 calc R U . . .
H34B H 0.355731 0.522446 0.791724 0.030 Uiso 1 1 calc R U . . .
Cl3A Cl 0.96789(7) 0.05310(5) 0.92990(4) 0.04192(18) Uani 1 1 d . . . . .
Cl4A Cl 0.96338(5) 0.17560(4) 0.84305(4) 0.03271(15) Uani 1 1 d . . . . .
C34A C 0.9471(2) 0.06363(16) 0.83635(13) 0.0238(5) Uani 1 1 d . . . . .
H34C H 1.003280 0.028471 0.803416 0.029 Uiso 1 1 calc R U . . .
H34D H 0.869384 0.039428 0.810824 0.029 Uiso 1 1 calc R U . . .
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'
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
Cl2 Ru1 Cl1 152.076(19) . . ?
O1 Ru1 Cl1 86.94(4) . . ?
O1 Ru1 Cl2 86.73(4) . . ?
C1 Ru1 Cl1 97.43(6) . . ?
C1 Ru1 Cl2 90.11(6) . . ?
C1 Ru1 O1 175.34(7) . . ?
C24 Ru1 Cl1 103.89(6) . . ?
C24 Ru1 Cl2 101.50(6) . . ?
C24 Ru1 O1 78.81(7) . . ?
C24 Ru1 C1 98.50(9) . . ?
C26 O1 Ru1 110.49(12) . . ?
C26 O1 C31 119.44(16) . . ?
C31 O1 Ru1 130.01(12) . . ?
C1 N1 C2 116.77(17) . . ?
C1 N1 C21 118.63(18) . . ?
C21 N1 C2 124.58(17) . . ?
N1 C1 Ru1 120.35(15) . . ?
N1 C1 C4 107.62(18) . . ?
C4 C1 Ru1 131.97(14) . . ?
N1 C2 C19 113.68(18) . . ?
N1 C2 C20 110.73(18) . . ?
C3 C2 N1 99.86(16) . . ?
C3 C2 C19 112.44(18) . . ?
C3 C2 C20 108.90(18) . . ?
C19 C2 C20 110.72(19) . . ?
C2 C3 C4 110.18(17) . . ?
C18 C3 C2 133.3(2) . . ?
C18 C3 C4 116.33(19) . . ?
C1 C4 C3 104.00(16) . . ?
C1 C4 C5 116.08(17) . . ?
C1 C4 C17 119.88(17) . . ?
C3 C4 C5 105.78(16) . . ?
C3 C4 C17 104.45(16) . . ?
C5 C4 C17 105.21(16) . . ?
C6 C5 C4 128.00(18) . . ?
C6 C5 C10 119.88(19) . . ?
C10 C5 C4 112.12(18) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C11 113.26(18) . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 C11 126.0(2) . . ?
C10 C11 H11 113.0 . . ?
C10 C11 C18 106.70(17) . . ?
C12 C11 C10 104.54(17) . . ?
C12 C11 H11 113.0 . . ?
C12 C11 C18 106.00(17) . . ?
C18 C11 H11 113.0 . . ?
C13 C12 C11 125.7(2) . . ?
C13 C12 C17 120.4(2) . . ?
C17 C12 C11 113.98(19) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C4 111.18(18) . . ?
C16 C17 C4 128.80(19) . . ?
C16 C17 C12 120.00(19) . . ?
C3 C18 C11 112.54(19) . . ?
C3 C18 H18 123.7 . . ?
C11 C18 H18 123.7 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21 105.8 . . ?
N1 C21 C22 111.78(17) . . ?
N1 C21 C23 114.37(18) . . ?
C22 C21 H21 105.8 . . ?
C22 C21 C23 112.46(18) . . ?
C23 C21 H21 105.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ru1 C24 H24 120.3 . . ?
C25 C24 Ru1 119.48(15) . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.16(18) . . ?
C26 C25 C30 117.85(19) . . ?
C30 C25 C24 123.98(19) . . ?
O1 C26 C25 112.79(18) . . ?
O1 C26 C27 125.53(19) . . ?
C27 C26 C25 121.68(19) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.66(19) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.90(19) . . ?
C29 C30 H30 119.5 . . ?
O1 C31 H31 109.5 . . ?
O1 C31 C32 109.24(17) . . ?
O1 C31 C33 106.00(17) . . ?
C32 C31 H31 109.5 . . ?
C33 C31 H31 109.5 . . ?
C33 C31 C32 113.15(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1A Ru1A Cl2A 151.154(19) . . ?
O1A Ru1A Cl1A 86.67(4) . . ?
O1A Ru1A Cl2A 87.77(4) . . ?
C1A Ru1A Cl1A 90.43(6) . . ?
C1A Ru1A Cl2A 96.75(6) . . ?
C1A Ru1A O1A 174.92(7) . . ?
C24A Ru1A Cl1A 103.95(7) . . ?
C24A Ru1A Cl2A 102.70(6) . . ?
C24A Ru1A O1A 78.93(7) . . ?
C24A Ru1A C1A 97.77(9) . . ?
C26A O1A Ru1A 109.82(12) . . ?
C26A O1A C31A 119.50(16) . . ?
C31A O1A Ru1A 130.42(12) . . ?
C1A N1A C2A 115.99(17) . . ?
C1A N1A C21A 120.17(17) . . ?
C21A N1A C2A 123.68(16) . . ?
N1A C1A Ru1A 120.04(15) . . ?
N1A C1A C4A 108.13(17) . . ?
C4A C1A Ru1A 131.71(14) . . ?
N1A C2A C19A 110.25(17) . . ?
N1A C2A C20A 114.21(17) . . ?
C3A C2A N1A 100.19(15) . . ?
C3A C2A C19A 108.01(18) . . ?
C3A C2A C20A 112.50(18) . . ?
C20A C2A C19A 111.07(17) . . ?
C2A C3A C4A 109.92(17) . . ?
C18A C3A C2A 133.03(19) . . ?
C18A C3A C4A 116.49(18) . . ?
C1A C4A C3A 103.67(16) . . ?
C1A C4A C5A 119.36(17) . . ?
C1A C4A C17A 117.48(17) . . ?
C3A C4A C5A 104.27(16) . . ?
C3A C4A C17A 105.43(16) . . ?
C5A C4A C17A 105.01(16) . . ?
C6A C5A C4A 128.31(18) . . ?
C6A C5A C10A 120.22(19) . . ?
C10A C5A C4A 111.43(18) . . ?
C5A C6A H6A 120.5 . . ?
C5A C6A C7A 119.0(2) . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A C6A 120.7(2) . . ?
C8A C7A H7A 119.7 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.2(2) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.9(2) . . ?
C10A C9A H9A 120.1 . . ?
C5A C10A C11A 114.06(19) . . ?
C9A C10A C5A 119.9(2) . . ?
C9A C10A C11A 125.99(19) . . ?
C10A C11A H11A 113.1 . . ?
C10A C11A C12A 105.12(17) . . ?
C10A C11A C18A 105.68(16) . . ?
C12A C11A H11A 113.1 . . ?
C12A C11A C18A 106.02(17) . . ?
C18A C11A H11A 113.1 . . ?
C13A C12A C11A 125.53(19) . . ?
C13A C12A C17A 120.9(2) . . ?
C17A C12A C11A 113.61(18) . . ?
C12A C13A H13A 120.2 . . ?
C12A C13A C14A 119.5(2) . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.7(2) . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A H15A 119.4 . . ?
C14A C15A C16A 121.1(2) . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A H16A 120.5 . . ?
C17A C16A C15A 119.0(2) . . ?
C17A C16A H16A 120.5 . . ?
C12A C17A C4A 112.07(18) . . ?
C16A C17A C4A 128.19(19) . . ?
C16A C17A C12A 119.72(19) . . ?
C3A C18A C11A 112.78(18) . . ?
C3A C18A H18A 123.6 . . ?
C11A C18A H18A 123.6 . . ?
C2A C19A H19D 109.5 . . ?
C2A C19A H19E 109.5 . . ?
C2A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C2A C20A H20D 109.5 . . ?
C2A C20A H20E 109.5 . . ?
C2A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N1A C21A H21A 105.7 . . ?
N1A C21A C22A 114.72(18) . . ?
N1A C21A C23A 112.54(17) . . ?
C22A C21A H21A 105.7 . . ?
C23A C21A H21A 105.7 . . ?
C23A C21A C22A 111.56(18) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Ru1A C24A H24A 120.2 . . ?
C25A C24A Ru1A 119.61(15) . . ?
C25A C24A H24A 120.2 . . ?
C26A C25A C24A 118.04(19) . . ?
C30A C25A C24A 123.18(19) . . ?
C30A C25A C26A 118.77(19) . . ?
O1A C26A C25A 113.55(17) . . ?
O1A C26A C27A 125.42(19) . . ?
C27A C26A C25A 121.0(2) . . ?
C26A C27A H27A 120.8 . . ?
C26A C27A C28A 118.4(2) . . ?
C28A C27A H27A 120.8 . . ?
C27A C28A H28A 119.0 . . ?
C27A C28A C29A 122.0(2) . . ?
C29A C28A H28A 119.0 . . ?
C28A C29A H29A 120.6 . . ?
C30A C29A C28A 118.8(2) . . ?
C30A C29A H29A 120.6 . . ?
C25A C30A H30A 119.5 . . ?
C29A C30A C25A 120.9(2) . . ?
C29A C30A H30A 119.5 . . ?
O1A C31A H31A 109.8 . . ?
O1A C31A C32A 105.80(16) . . ?
O1A C31A C33A 109.72(17) . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A C33A 111.95(19) . . ?
C33A C31A H31A 109.8 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Cl3 C34 H34A 109.3 . . ?
Cl3 C34 H34B 109.3 . . ?
Cl4 C34 Cl3 111.80(13) . . ?
Cl4 C34 H34A 109.3 . . ?
Cl4 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
Cl3A C34A H34C 109.3 . . ?
Cl3A C34A H34D 109.3 . . ?
Cl4A C34A Cl3A 111.48(13) . . ?
Cl4A C34A H34C 109.3 . . ?
Cl4A C34A H34D 109.3 . . ?
H34C C34A H34D 108.0 . . ?
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 Cl1 2.3551(6) . ?
Ru1 Cl2 2.3320(6) . ?
Ru1 O1 2.2645(15) . ?
Ru1 C1 1.940(2) . ?
Ru1 C24 1.831(2) . ?
O1 C26 1.376(2) . ?
O1 C31 1.476(2) . ?
N1 C1 1.332(3) . ?
N1 C2 1.514(3) . ?
N1 C21 1.492(3) . ?
C1 C4 1.525(3) . ?
C2 C3 1.502(3) . ?
C2 C19 1.529(3) . ?
C2 C20 1.540(3) . ?
C3 C4 1.529(3) . ?
C3 C18 1.317(3) . ?
C4 C5 1.545(3) . ?
C4 C17 1.548(3) . ?
C5 C6 1.388(3) . ?
C5 C10 1.399(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 C11 1.525(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.519(3) . ?
C11 C18 1.533(3) . ?
C12 C13 1.385(3) . ?
C12 C17 1.406(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.524(3) . ?
C21 C23 1.527(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.445(3) . ?
C25 C26 1.407(3) . ?
C25 C30 1.410(3) . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.519(3) . ?
C31 C33 1.519(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ru1A Cl1A 2.3343(6) . ?
Ru1A Cl2A 2.3383(6) . ?
Ru1A O1A 2.2842(14) . ?
Ru1A C1A 1.939(2) . ?
Ru1A C24A 1.833(2) . ?
O1A C26A 1.374(2) . ?
O1A C31A 1.473(2) . ?
N1A C1A 1.337(3) . ?
N1A C2A 1.512(3) . ?
N1A C21A 1.496(3) . ?
C1A C4A 1.525(3) . ?
C2A C3A 1.504(3) . ?
C2A C19A 1.537(3) . ?
C2A C20A 1.530(3) . ?
C3A C4A 1.531(3) . ?
C3A C18A 1.318(3) . ?
C4A C5A 1.551(3) . ?
C4A C17A 1.554(3) . ?
C5A C6A 1.387(3) . ?
C5A C10A 1.407(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.403(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.382(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.390(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.386(3) . ?
C10A C11A 1.523(3) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.524(3) . ?
C11A C18A 1.534(3) . ?
C12A C13A 1.385(3) . ?
C12A C17A 1.401(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.390(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.387(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.397(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.388(3) . ?
C18A H18A 0.9500 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21A 1.0000 . ?
C21A C22A 1.522(3) . ?
C21A C23A 1.522(3) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.450(3) . ?
C25A C26A 1.409(3) . ?
C25A C30A 1.404(3) . ?
C26A C27A 1.388(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.394(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.394(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.383(3) . ?
C30A H30A 0.9500 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.516(3) . ?
C31A C33A 1.517(3) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
Cl3 C34 1.771(2) . ?
Cl4 C34 1.767(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Cl3A C34A 1.774(2) . ?
Cl4A C34A 1.768(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
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
_geom_torsion_publ_flag
Ru1 O1 C26 C25 -2.3(2) . . . . ?
Ru1 O1 C26 C27 177.73(17) . . . . ?
Ru1 O1 C31 C32 101.40(18) . . . . ?
Ru1 O1 C31 C33 -20.8(2) . . . . ?
Ru1 C1 C4 C3 -177.10(15) . . . . ?
Ru1 C1 C4 C5 67.2(2) . . . . ?
Ru1 C1 C4 C17 -61.0(3) . . . . ?
Ru1 C24 C25 C26 5.2(3) . . . . ?
Ru1 C24 C25 C30 -173.64(15) . . . . ?
Cl1 Ru1 C24 C25 -88.71(15) . . . . ?
Cl2 Ru1 C24 C25 79.56(16) . . . . ?
O1 Ru1 C24 C25 -4.73(15) . . . . ?
O1 C26 C27 C28 -179.27(18) . . . . ?
N1 C1 C4 C3 -0.1(2) . . . . ?
N1 C1 C4 C5 -115.84(19) . . . . ?
N1 C1 C4 C17 115.98(19) . . . . ?
N1 C2 C3 C4 -11.7(2) . . . . ?
N1 C2 C3 C18 174.0(2) . . . . ?
C1 Ru1 C24 C25 171.41(16) . . . . ?
C1 N1 C2 C3 12.6(2) . . . . ?
C1 N1 C2 C19 132.6(2) . . . . ?
C1 N1 C2 C20 -102.0(2) . . . . ?
C1 N1 C21 C22 -101.9(2) . . . . ?
C1 N1 C21 C23 128.8(2) . . . . ?
C1 C4 C5 C6 -11.6(3) . . . . ?
C1 C4 C5 C10 168.29(17) . . . . ?
C1 C4 C17 C12 -170.46(18) . . . . ?
C1 C4 C17 C16 7.8(3) . . . . ?
C2 N1 C1 Ru1 169.23(13) . . . . ?
C2 N1 C1 C4 -8.2(2) . . . . ?
C2 N1 C21 C22 80.1(2) . . . . ?
C2 N1 C21 C23 -49.2(3) . . . . ?
C2 C3 C4 C1 8.0(2) . . . . ?
C2 C3 C4 C5 130.80(18) . . . . ?
C2 C3 C4 C17 -118.45(18) . . . . ?
C2 C3 C18 C11 172.7(2) . . . . ?
C3 C4 C5 C6 -126.4(2) . . . . ?
C3 C4 C5 C10 53.6(2) . . . . ?
C3 C4 C17 C12 -54.6(2) . . . . ?
C3 C4 C17 C16 123.7(2) . . . . ?
C4 C3 C18 C11 -1.4(3) . . . . ?
C4 C5 C6 C7 -179.45(19) . . . . ?
C4 C5 C10 C9 178.31(19) . . . . ?
C4 C5 C10 C11 -0.8(2) . . . . ?
C5 C4 C17 C12 56.6(2) . . . . ?
C5 C4 C17 C16 -125.1(2) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C10 C11 C12 57.8(2) . . . . ?
C5 C10 C11 C18 -54.3(2) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
C6 C5 C10 C11 179.12(18) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C5 1.7(3) . . . . ?
C8 C9 C10 C11 -179.3(2) . . . . ?
C9 C10 C11 C12 -121.3(2) . . . . ?
C9 C10 C11 C18 126.7(2) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C10 C11 C12 C13 121.5(2) . . . . ?
C10 C11 C12 C17 -57.7(2) . . . . ?
C10 C11 C18 C3 56.1(2) . . . . ?
C11 C12 C13 C14 -179.9(2) . . . . ?
C11 C12 C17 C4 0.6(2) . . . . ?
C11 C12 C17 C16 -177.90(18) . . . . ?
C12 C11 C18 C3 -54.9(2) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C13 C12 C17 C4 -178.70(18) . . . . ?
C13 C12 C17 C16 2.8(3) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C4 179.16(19) . . . . ?
C15 C16 C17 C12 -2.7(3) . . . . ?
C17 C4 C5 C6 123.4(2) . . . . ?
C17 C4 C5 C10 -56.6(2) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
C18 C3 C4 C1 -176.57(18) . . . . ?
C18 C3 C4 C5 -53.8(2) . . . . ?
C18 C3 C4 C17 57.0(2) . . . . ?
C18 C11 C12 C13 -126.0(2) . . . . ?
C18 C11 C12 C17 54.8(2) . . . . ?
C19 C2 C3 C4 -132.51(19) . . . . ?
C19 C2 C3 C18 53.1(3) . . . . ?
C20 C2 C3 C4 104.4(2) . . . . ?
C20 C2 C3 C18 -69.9(3) . . . . ?
C21 N1 C1 Ru1 -8.9(2) . . . . ?
C21 N1 C1 C4 173.66(16) . . . . ?
C21 N1 C2 C3 -169.33(17) . . . . ?
C21 N1 C2 C19 -49.4(3) . . . . ?
C21 N1 C2 C20 76.0(2) . . . . ?
C24 C25 C26 O1 -1.2(3) . . . . ?
C24 C25 C26 C27 178.76(19) . . . . ?
C24 C25 C30 C29 -178.82(19) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 O1 C31 C32 -75.5(2) . . . . ?
C26 O1 C31 C33 162.24(17) . . . . ?
C26 C25 C30 C29 2.4(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C30 C25 C26 O1 177.73(17) . . . . ?
C30 C25 C26 C27 -2.3(3) . . . . ?
C31 O1 C26 C25 175.14(17) . . . . ?
C31 O1 C26 C27 -4.8(3) . . . . ?
Ru1A O1A C26A C25A 1.8(2) . . . . ?
Ru1A O1A C26A C27A -178.30(17) . . . . ?
Ru1A O1A C31A C32A 19.1(2) . . . . ?
Ru1A O1A C31A C33A -101.88(19) . . . . ?
Ru1A C1A C4A C3A 176.60(15) . . . . ?
Ru1A C1A C4A C5A 61.3(3) . . . . ?
Ru1A C1A C4A C17A -67.6(2) . . . . ?
Ru1A C24A C25A C26A -1.1(3) . . . . ?
Ru1A C24A C25A C30A 178.09(16) . . . . ?
Cl1A Ru1A C24A C25A -82.12(16) . . . . ?
Cl2A Ru1A C24A C25A 86.73(16) . . . . ?
O1A Ru1A C24A C25A 1.59(15) . . . . ?
O1A C26A C27A C28A -178.93(19) . . . . ?
N1A C1A C4A C3A 0.7(2) . . . . ?
N1A C1A C4A C5A -114.64(19) . . . . ?
N1A C1A C4A C17A 116.48(19) . . . . ?
N1A C2A C3A C4A 13.7(2) . . . . ?
N1A C2A C3A C18A -175.5(2) . . . . ?
C1A Ru1A C24A C25A -174.51(16) . . . . ?
C1A N1A C2A C3A -14.3(2) . . . . ?
C1A N1A C2A C19A 99.4(2) . . . . ?
C1A N1A C2A C20A -134.77(19) . . . . ?
C1A N1A C21A C22A -127.4(2) . . . . ?
C1A N1A C21A C23A 103.6(2) . . . . ?
C1A C4A C5A C6A -8.2(3) . . . . ?
C1A C4A C5A C10A 169.28(17) . . . . ?
C1A C4A C17A C12A -167.40(18) . . . . ?
C1A C4A C17A C16A 10.8(3) . . . . ?
C2A N1A C1A Ru1A -167.60(13) . . . . ?
C2A N1A C1A C4A 8.9(2) . . . . ?
C2A N1A C21A C22A 47.7(3) . . . . ?
C2A N1A C21A C23A -81.2(2) . . . . ?
C2A C3A C4A C1A -9.7(2) . . . . ?
C2A C3A C4A C5A 115.96(18) . . . . ?
C2A C3A C4A C17A -133.71(17) . . . . ?
C2A C3A C18A C11A -169.3(2) . . . . ?
C3A C4A C5A C6A -123.3(2) . . . . ?
C3A C4A C5A C10A 54.3(2) . . . . ?
C3A C4A C17A C12A -52.6(2) . . . . ?
C3A C4A C17A C16A 125.6(2) . . . . ?
C4A C3A C18A C11A 1.1(3) . . . . ?
C4A C5A C6A C7A 179.90(18) . . . . ?
C4A C5A C10A C9A 178.95(18) . . . . ?
C4A C5A C10A C11A -0.4(2) . . . . ?
C5A C4A C17A C12A 57.2(2) . . . . ?
C5A C4A C17A C16A -124.6(2) . . . . ?
C5A C6A C7A C8A -0.2(3) . . . . ?
C5A C10A C11A C12A 57.1(2) . . . . ?
C5A C10A C11A C18A -54.8(2) . . . . ?
C6A C5A C10A C9A -3.3(3) . . . . ?
C6A C5A C10A C11A 177.34(17) . . . . ?
C6A C7A C8A C9A -1.5(3) . . . . ?
C7A C8A C9A C10A 0.7(3) . . . . ?
C8A C9A C10A C5A 1.6(3) . . . . ?
C8A C9A C10A C11A -179.09(19) . . . . ?
C9A C10A C11A C12A -122.2(2) . . . . ?
C9A C10A C11A C18A 125.9(2) . . . . ?
C10A C5A C6A C7A 2.6(3) . . . . ?
C10A C11A C12A C13A 124.5(2) . . . . ?
C10A C11A C12A C17A -56.3(2) . . . . ?
C10A C11A C18A C3A 54.9(2) . . . . ?
C11A C12A C13A C14A 178.4(2) . . . . ?
C11A C12A C17A C4A -0.6(2) . . . . ?
C11A C12A C17A C16A -178.93(18) . . . . ?
C12A C11A C18A C3A -56.3(2) . . . . ?
C12A C13A C14A C15A 0.8(3) . . . . ?
C13A C12A C17A C4A 178.66(19) . . . . ?
C13A C12A C17A C16A 0.3(3) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C14A C15A C16A C17A -0.1(3) . . . . ?
C15A C16A C17A C4A -177.92(19) . . . . ?
C15A C16A C17A C12A 0.1(3) . . . . ?
C17A C4A C5A C6A 126.1(2) . . . . ?
C17A C4A C5A C10A -56.4(2) . . . . ?
C17A C12A C13A C14A -0.8(3) . . . . ?
C18A C3A C4A C1A 177.80(19) . . . . ?
C18A C3A C4A C5A -56.6(2) . . . . ?
C18A C3A C4A C17A 53.8(2) . . . . ?
C18A C11A C12A C13A -123.9(2) . . . . ?
C18A C11A C12A C17A 55.3(2) . . . . ?
C19A C2A C3A C4A -101.67(19) . . . . ?
C19A C2A C3A C18A 69.2(3) . . . . ?
C20A C2A C3A C4A 135.38(18) . . . . ?
C20A C2A C3A C18A -53.8(3) . . . . ?
C21A N1A C1A Ru1A 7.9(2) . . . . ?
C21A N1A C1A C4A -175.60(17) . . . . ?
C21A N1A C2A C3A 170.34(17) . . . . ?
C21A N1A C2A C19A -76.0(2) . . . . ?
C21A N1A C2A C20A 49.9(2) . . . . ?
C24A C25A C26A O1A -0.8(3) . . . . ?
C24A C25A C26A C27A 179.36(19) . . . . ?
C24A C25A C30A C29A -180.0(2) . . . . ?
C25A C26A C27A C28A 0.9(3) . . . . ?
C26A O1A C31A C32A -167.48(17) . . . . ?
C26A O1A C31A C33A 71.6(2) . . . . ?
C26A C25A C30A C29A -0.8(3) . . . . ?
C26A C27A C28A C29A -1.4(3) . . . . ?
C27A C28A C29A C30A 0.8(3) . . . . ?
C28A C29A C30A C25A 0.3(3) . . . . ?
C30A C25A C26A O1A 179.99(18) . . . . ?
C30A C25A C26A C27A 0.1(3) . . . . ?
C31A O1A C26A C25A -172.88(17) . . . . ?
C31A O1A C26A C27A 7.0(3) . . . . ?
