#------------------------------------------------------------------------------
#$Date: 2023-07-05 11:29:01 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569260.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_1569260
loop_
_publ_author_name
'Sytniczuk, Adrian'
'Struzik, Filip'
'Purohit, Vishal'
'Grela, Karol'
'Kajetanowicz, Anna'
_publ_section_title
;
 Aza-Claisen rearrangement as a key step in synthesis of specialised
 anilines used in the production of efficient ethenolysis catalysts
;
_journal_issue                   12
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3682
_journal_page_last               3688
_journal_paper_doi               10.1039/D3CY00395G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C35 H45 Cl2 N O Ru, C H Cl3'
_chemical_formula_sum            'C36 H46 Cl5 N O Ru'
_chemical_formula_weight         787.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.265(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7816(3)
_cell_length_b                   16.0450(5)
_cell_length_c                   21.2485(7)
_cell_measurement_reflns_used    26103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7380
_cell_measurement_theta_min      2.4920
_cell_volume                     3617.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  41.00   1.00    5.00    --   10.32 -77.00 120.00   80
  2  ω    -42.00  43.00   1.00    5.00    --   10.32 -77.00-120.00   85
  3  ω    -14.00  85.00   1.00    5.00    --   10.32  38.00-180.00   99
  4  ω    -12.00  85.00   1.00    5.00    --   10.32  38.00  60.00   97
  5  ω    -53.00  33.00   1.00    5.00    --   10.32 -38.00   0.00   86
  6  ω    -18.00  71.00   1.00    5.00    --   10.32  57.00 -60.00   89
  7  ω    -86.00 -61.00   1.00    5.00    --  -11.10 153.00 -48.05   25
  8  ω    -78.00 -36.00   1.00    5.00    --  -11.10 142.00  62.47   42
  9  ω    -87.00 -43.00   1.00    5.00    --  -11.10 154.00-170.48   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0188399000
_diffrn_orient_matrix_UB_12      0.0206139000
_diffrn_orient_matrix_UB_13      -0.0263149000
_diffrn_orient_matrix_UB_21      0.0064790000
_diffrn_orient_matrix_UB_22      -0.0390266000
_diffrn_orient_matrix_UB_23      -0.0146999000
_diffrn_orient_matrix_UB_31      -0.0638273000
_diffrn_orient_matrix_UB_32      0.0021062000
_diffrn_orient_matrix_UB_33      -0.0155923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.301
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_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)+(0.0278P)²+4.7727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             7380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00395g2.cif
_cod_data_source_block           2021_03_15_dt_as_1560_k
_cod_depositor_comments          'Adding full bibliography for 1569260.cif.'
_cod_original_cell_volume        3616.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569260
_shelx_shelxl_version_number     2016/4
_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.
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C11(H11A,H11B), C3(H3A,H3B), C15(H15A,H15B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C32(H32), C9(H9), C7(H7), C25(H25), C21(H21), C29(H29), C31(H31),
 C8(H8), C24(H24), C30(H30), C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.30854(2) 0.41108(2) 0.64146(2) 0.01146(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47330(5) 0.34526(3) 0.60169(3) 0.01718(12) Uani 1 1 d . . . . .
Cl2 Cl 0.10627(5) 0.46403(4) 0.64370(3) 0.01874(12) Uani 1 1 d . . . . .
O1 O 0.32809(14) 0.51054(10) 0.56363(7) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.37440(16) 0.31248(11) 0.76339(8) 0.0119(4) Uani 1 1 d . . . . .
C27 C 0.4482(2) 0.56182(14) 0.65695(11) 0.0148(4) Uani 1 1 d . . . . .
C26 C 0.39822(19) 0.49352(14) 0.68895(10) 0.0142(4) Uani 1 1 d . . . . .
H26 H 0.411440 0.491408 0.733382 0.017 Uiso 1 1 calc R . . . .
C1 C 0.31056(19) 0.32355(14) 0.70438(10) 0.0129(4) Uani 1 1 d . . . . .
C20 C 0.2205(2) 0.22221(14) 0.61357(11) 0.0174(5) Uani 1 1 d . . . . .
C5 C 0.4335(2) 0.37879(14) 0.80470(10) 0.0134(4) Uani 1 1 d . . . . .
C4 C 0.2353(2) 0.24201(14) 0.68518(11) 0.0157(5) Uani 1 1 d . . . . .
C32 C 0.5357(2) 0.61854(15) 0.68987(12) 0.0199(5) Uani 1 1 d . . . . .
H32 H 0.560331 0.614061 0.733963 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3723(2) 0.22464(14) 0.79063(10) 0.0158(5) Uani 1 1 d . . . . .
C14 C 0.2142(2) 0.42226(15) 0.82446(11) 0.0177(5) Uani 1 1 d . . . . .
H14A H 0.189130 0.374903 0.796726 0.021 Uiso 1 1 calc R . . . .
H14B H 0.181872 0.472018 0.801249 0.021 Uiso 1 1 calc R . . . .
C10 C 0.3566(2) 0.42687(14) 0.83775(11) 0.0165(5) Uani 1 1 d . . . . .
C6 C 0.5630(2) 0.39443(14) 0.80980(10) 0.0157(5) Uani 1 1 d . . . . .
C17 C 0.5059(2) 0.19222(15) 0.81328(11) 0.0205(5) Uani 1 1 d . . . . .
H17A H 0.551728 0.194070 0.778504 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.502277 0.135785 0.827852 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.547589 0.226408 0.847719 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.6454(2) 0.35416(14) 0.76754(11) 0.0177(5) Uani 1 1 d . . . . .
H11A H 0.593457 0.318991 0.736269 0.021 Uiso 1 1 calc R . . . .
H11B H 0.707214 0.318840 0.793629 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4126(2) 0.57009(14) 0.59025(11) 0.0158(5) Uani 1 1 d . . . . .
C3 C 0.3082(2) 0.17734(14) 0.73079(11) 0.0181(5) Uani 1 1 d . . . . .
H3A H 0.251011 0.135583 0.742178 0.022 Uiso 1 1 calc R . . . .
H3B H 0.370815 0.149689 0.710547 0.022 Uiso 1 1 calc R . . . .
C19 C 0.1010(2) 0.25373(16) 0.70148(11) 0.0213(5) Uani 1 1 d . . . . .
H19A H 0.106668 0.255577 0.747060 0.032 Uiso 1 1 calc GR . . . .
H19B H 0.048346 0.207929 0.684334 0.032 Uiso 1 1 calc GR . . . .
H19C H 0.065341 0.304915 0.683078 0.032 Uiso 1 1 calc GR . . . .
C33 C 0.2623(2) 0.52171(16) 0.49703(11) 0.0216(5) Uani 1 1 d . . . . .
H33 H 0.323163 0.537341 0.469901 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3028(2) 0.22122(15) 0.84756(11) 0.0209(5) Uani 1 1 d . . . . .
H18A H 0.303776 0.165131 0.863371 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.217181 0.239025 0.834082 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.343928 0.257353 0.880855 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.4154(2) 0.48729(16) 0.88048(11) 0.0225(5) Uani 1 1 d . . . . .
H9 H 0.366930 0.519540 0.903221 0.027 Uiso 1 1 calc R . . . .
C7 C 0.6165(2) 0.45511(15) 0.85393(11) 0.0199(5) Uani 1 1 d . . . . .
H7 H 0.702632 0.465376 0.859340 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1517(2) 0.41417(16) 0.88346(11) 0.0219(5) Uani 1 1 d . . . . .
H15A H 0.182765 0.364551 0.907226 0.026 Uiso 1 1 calc R . . . .
H15B H 0.173501 0.462025 0.911110 0.026 Uiso 1 1 calc R . . . .
C34 C 0.2046(3) 0.43896(17) 0.47607(12) 0.0280(6) Uani 1 1 d . . . . .
H34A H 0.269131 0.396999 0.481235 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.165181 0.442010 0.431906 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.142685 0.424906 0.501637 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.2941(2) 0.16375(16) 0.58876(12) 0.0239(5) Uani 1 1 d . . . . .
H25 H 0.357533 0.135874 0.616171 0.029 Uiso 1 1 calc R . . . .
C21 C 0.1282(2) 0.26294(17) 0.57031(12) 0.0278(6) Uani 1 1 d . . . . .
H21 H 0.078103 0.302827 0.585315 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7141(2) 0.41801(15) 0.73248(12) 0.0201(5) Uani 1 1 d . . . . .
H12A H 0.652547 0.451468 0.704534 0.024 Uiso 1 1 calc R . . . .
H12B H 0.763122 0.454955 0.763493 0.024 Uiso 1 1 calc R . . . .
C29 C 0.4614(2) 0.63252(16) 0.55712(12) 0.0251(5) Uani 1 1 d . . . . .
H29 H 0.436848 0.637713 0.513071 0.030 Uiso 1 1 calc R . . . .
C35 C 0.1646(3) 0.58973(17) 0.49533(12) 0.0281(6) Uani 1 1 d . . . . .
H35A H 0.106343 0.574771 0.522722 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.119946 0.596480 0.452339 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.205616 0.641114 0.509862 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.5851(2) 0.68086(17) 0.65711(13) 0.0289(6) Uani 1 1 d . . . . .
H31 H 0.642876 0.718387 0.679054 0.035 Uiso 1 1 calc R . . . .
C8 C 0.5443(2) 0.49994(16) 0.88951(12) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.582194 0.538578 0.919512 0.029 Uiso 1 1 calc R . . . .
C16 C 0.0092(2) 0.40881(18) 0.86401(13) 0.0303(6) Uani 1 1 d . . . . .
H16A H -0.012363 0.361455 0.836628 0.045 Uiso 1 1 calc GR . . . .
H16B H -0.021806 0.458655 0.841592 0.045 Uiso 1 1 calc GR . . . .
H16C H -0.028203 0.402925 0.901529 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.8014(2) 0.37581(18) 0.69295(13) 0.0286(6) Uani 1 1 d . . . . .
H13A H 0.752175 0.343358 0.659565 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.859225 0.340042 0.720040 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.847638 0.417485 0.674382 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.2743(3) 0.14637(17) 0.52356(12) 0.0301(6) Uani 1 1 d . . . . .
H24 H 0.324227 0.106818 0.508038 0.036 Uiso 1 1 calc R . . . .
C30 C 0.5483(3) 0.68746(17) 0.59118(14) 0.0320(6) Uani 1 1 d . . . . .
H30 H 0.582453 0.729463 0.569398 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1818(3) 0.18690(17) 0.48183(12) 0.0302(6) Uani 1 1 d . . . . .
H23 H 0.168658 0.174757 0.438355 0.036 Uiso 1 1 calc R . . . .
C22 C 0.1091(3) 0.24546(19) 0.50509(13) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.046772 0.273628 0.477210 0.041 Uiso 1 1 calc R . . . .
Cl4 Cl 0.68099(8) 0.14179(4) 0.67243(3) 0.03770(17) Uani 1 1 d . . . . .
Cl5 Cl 0.60051(7) 0.07449(5) 0.54567(3) 0.03795(17) Uani 1 1 d . . . . .
Cl3 Cl 0.78276(9) 0.20618(5) 0.56441(4) 0.0526(2) Uani 1 1 d . . . . .
C36 C 0.6498(3) 0.16510(17) 0.58988(13) 0.0328(6) Uani 1 1 d . . . . .
H36 H 0.581813 0.206383 0.581852 0.039 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 159.08(2) . . ?
O1 Ru1 Cl1 83.28(4) . . ?
O1 Ru1 Cl2 88.19(4) . . ?
C26 Ru1 Cl1 99.44(7) . . ?
C26 Ru1 Cl2 97.38(7) . . ?
C26 Ru1 O1 77.95(8) . . ?
C26 Ru1 C1 101.75(9) . . ?
C1 Ru1 Cl1 90.35(6) . . ?
C1 Ru1 Cl2 98.31(6) . . ?
C1 Ru1 O1 173.46(7) . . ?
C28 O1 Ru1 108.74(12) . . ?
C28 O1 C33 118.77(18) . . ?
C33 O1 Ru1 132.33(14) . . ?
C1 N1 C5 124.71(18) . . ?
C1 N1 C2 116.15(18) . . ?
C5 N1 C2 118.83(16) . . ?
C32 C27 C26 122.1(2) . . ?
C32 C27 C28 118.7(2) . . ?
C28 C27 C26 119.2(2) . . ?
C27 C26 Ru1 119.56(16) . . ?
N1 C1 Ru1 133.45(16) . . ?
N1 C1 C4 107.04(18) . . ?
C4 C1 Ru1 119.21(15) . . ?
C25 C20 C4 123.3(2) . . ?
C21 C20 C4 119.6(2) . . ?
C21 C20 C25 117.1(2) . . ?
C10 C5 N1 117.99(19) . . ?
C6 C5 N1 120.04(19) . . ?
C6 C5 C10 122.0(2) . . ?
C1 C4 C19 107.58(18) . . ?
C20 C4 C1 113.05(18) . . ?
C20 C4 C3 115.89(19) . . ?
C20 C4 C19 107.97(18) . . ?
C3 C4 C1 102.61(17) . . ?
C3 C4 C19 109.40(19) . . ?
C31 C32 C27 120.3(2) . . ?
N1 C2 C17 110.96(18) . . ?
N1 C2 C3 100.22(16) . . ?
N1 C2 C18 112.01(18) . . ?
C17 C2 C3 110.66(19) . . ?
C17 C2 C18 107.79(18) . . ?
C18 C2 C3 115.12(19) . . ?
C10 C14 C15 115.58(19) . . ?
C5 C10 C14 123.2(2) . . ?
C9 C10 C5 117.6(2) . . ?
C9 C10 C14 118.8(2) . . ?
C5 C6 C11 123.9(2) . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 C11 118.5(2) . . ?
C6 C11 C12 112.83(19) . . ?
O1 C28 C27 113.09(19) . . ?
O1 C28 C29 125.5(2) . . ?
C29 C28 C27 121.4(2) . . ?
C2 C3 C4 107.02(18) . . ?
O1 C33 C34 106.27(19) . . ?
O1 C33 C35 108.90(19) . . ?
C34 C33 C35 112.4(2) . . ?
C8 C9 C10 121.3(2) . . ?
C8 C7 C6 121.5(2) . . ?
C16 C15 C14 110.7(2) . . ?
C20 C25 C24 121.0(2) . . ?
C20 C21 C22 121.6(2) . . ?
C13 C12 C11 111.7(2) . . ?
C28 C29 C30 118.5(2) . . ?
C32 C31 C30 119.8(2) . . ?
C7 C8 C9 119.9(2) . . ?
C23 C24 C25 120.8(2) . . ?
C31 C30 C29 121.4(2) . . ?
C22 C23 C24 119.2(2) . . ?
C23 C22 C21 120.3(3) . . ?
Cl5 C36 Cl4 109.94(15) . . ?
Cl3 C36 Cl4 111.43(17) . . ?
Cl3 C36 Cl5 109.40(15) . . ?
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 2.3495(5) . ?
Ru1 Cl2 2.3487(6) . ?
Ru1 O1 2.3346(15) . ?
Ru1 C26 1.832(2) . ?
Ru1 C1 1.936(2) . ?
O1 C28 1.371(3) . ?
O1 C33 1.476(3) . ?
N1 C1 1.330(3) . ?
N1 C5 1.452(3) . ?
N1 C2 1.525(3) . ?
C27 C26 1.444(3) . ?
C27 C32 1.404(3) . ?
C27 C28 1.407(3) . ?
C1 C4 1.555(3) . ?
C20 C4 1.535(3) . ?
C20 C25 1.392(3) . ?
C20 C21 1.391(3) . ?
C5 C10 1.408(3) . ?
C5 C6 1.404(3) . ?
C4 C3 1.537(3) . ?
C4 C19 1.559(3) . ?
C32 C31 1.378(4) . ?
C2 C17 1.526(3) . ?
C2 C3 1.535(3) . ?
C2 C18 1.533(3) . ?
C14 C10 1.513(3) . ?
C14 C15 1.531(3) . ?
C10 C9 1.400(3) . ?
C6 C11 1.516(3) . ?
C6 C7 1.402(3) . ?
C11 C12 1.533(3) . ?
C28 C29 1.382(3) . ?
C33 C34 1.500(4) . ?
C33 C35 1.513(3) . ?
C9 C8 1.383(4) . ?
C7 C8 1.380(4) . ?
C15 C16 1.520(3) . ?
C25 C24 1.392(4) . ?
C21 C22 1.393(4) . ?
C12 C13 1.527(3) . ?
C29 C30 1.391(4) . ?
C31 C30 1.390(4) . ?
C24 C23 1.374(4) . ?
C23 C22 1.371(4) . ?
Cl4 C36 1.766(3) . ?
Cl5 C36 1.761(3) . ?
Cl3 C36 1.749(3) . ?
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 C28 C27 -8.7(2) . . . . ?
Ru1 O1 C28 C29 170.7(2) . . . . ?
Ru1 O1 C33 C34 -19.6(3) . . . . ?
Ru1 O1 C33 C35 101.7(2) . . . . ?
Ru1 C1 C4 C20 27.6(2) . . . . ?
Ru1 C1 C4 C3 153.15(15) . . . . ?
Ru1 C1 C4 C19 -91.51(19) . . . . ?
Cl1 Ru1 C26 C27 71.02(17) . . . . ?
Cl2 Ru1 C26 C27 -96.51(16) . . . . ?
O1 Ru1 C26 C27 -9.96(16) . . . . ?
O1 C28 C29 C30 -178.9(2) . . . . ?
N1 C1 C4 C20 -146.91(19) . . . . ?
N1 C1 C4 C3 -21.4(2) . . . . ?
N1 C1 C4 C19 94.0(2) . . . . ?
N1 C5 C10 C14 -10.1(3) . . . . ?
N1 C5 C10 C9 176.16(19) . . . . ?
N1 C5 C6 C11 8.9(3) . . . . ?
N1 C5 C6 C7 -175.43(19) . . . . ?
N1 C2 C3 C4 -21.7(2) . . . . ?
C27 C32 C31 C30 -0.1(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C26 C27 C32 C31 177.3(2) . . . . ?
C26 C27 C28 O1 1.8(3) . . . . ?
C26 C27 C28 C29 -177.6(2) . . . . ?
C1 Ru1 C26 C27 163.37(16) . . . . ?
C1 N1 C5 C10 80.3(3) . . . . ?
C1 N1 C5 C6 -98.4(3) . . . . ?
C1 N1 C2 C17 125.4(2) . . . . ?
C1 N1 C2 C3 8.5(2) . . . . ?
C1 N1 C2 C18 -114.1(2) . . . . ?
C1 C4 C3 C2 26.7(2) . . . . ?
C20 C4 C3 C2 150.36(19) . . . . ?
C20 C25 C24 C23 0.4(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C5 N1 C1 Ru1 21.3(3) . . . . ?
C5 N1 C1 C4 -165.28(18) . . . . ?
C5 N1 C2 C17 -60.7(2) . . . . ?
C5 N1 C2 C3 -177.60(18) . . . . ?
C5 N1 C2 C18 59.8(2) . . . . ?
C5 C10 C9 C8 0.6(4) . . . . ?
C5 C6 C11 C12 123.8(2) . . . . ?
C5 C6 C7 C8 -2.2(3) . . . . ?
C4 C20 C25 C24 178.1(2) . . . . ?
C4 C20 C21 C22 -178.3(2) . . . . ?
C32 C27 C26 Ru1 -168.51(17) . . . . ?
C32 C27 C28 O1 179.26(19) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C32 C31 C30 C29 0.4(4) . . . . ?
C2 N1 C1 Ru1 -165.15(16) . . . . ?
C2 N1 C1 C4 8.2(2) . . . . ?
C2 N1 C5 C10 -93.0(2) . . . . ?
C2 N1 C5 C6 88.2(2) . . . . ?
C14 C10 C9 C8 -173.4(2) . . . . ?
C10 C5 C6 C11 -169.8(2) . . . . ?
C10 C5 C6 C7 5.8(3) . . . . ?
C10 C14 C15 C16 -179.1(2) . . . . ?
C10 C9 C8 C7 2.9(4) . . . . ?
C6 C5 C10 C14 168.6(2) . . . . ?
C6 C5 C10 C9 -5.1(3) . . . . ?
C6 C11 C12 C13 177.1(2) . . . . ?
C6 C7 C8 C9 -2.1(4) . . . . ?
C17 C2 C3 C4 -138.83(19) . . . . ?
C11 C6 C7 C8 173.7(2) . . . . ?
C28 O1 C33 C34 165.51(19) . . . . ?
C28 O1 C33 C35 -73.2(3) . . . . ?
C28 C27 C26 Ru1 8.8(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C19 C4 C3 C2 -87.3(2) . . . . ?
C33 O1 C28 C27 167.26(19) . . . . ?
C33 O1 C28 C29 -13.4(3) . . . . ?
C18 C2 C3 C4 98.7(2) . . . . ?
C7 C6 C11 C12 -51.8(3) . . . . ?
C15 C14 C10 C5 132.5(2) . . . . ?
C15 C14 C10 C9 -53.9(3) . . . . ?
C25 C20 C4 C1 100.9(3) . . . . ?
C25 C20 C4 C3 -17.2(3) . . . . ?
C25 C20 C4 C19 -140.2(2) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C25 C24 C23 C22 0.4(4) . . . . ?
C21 C20 C4 C1 -80.1(3) . . . . ?
C21 C20 C4 C3 161.8(2) . . . . ?
C21 C20 C4 C19 38.7(3) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
C24 C23 C22 C21 -0.6(4) . . . . ?
