#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:58:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569922.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_1569922
loop_
_publ_author_name
'Sytniczuk, Adrian'
'Struzik, Filip'
'Grela, Karol'
'Kajetanowicz, Anna'
_publ_section_title
;
 A tunable family of CAAC-ruthenium olefin metathesis catalysts modularly
 derived from a large-scale produced ibuprofen intermediate.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              10744
_journal_page_last               10755
_journal_paper_doi               10.1039/d3sc03849a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C37 H49 Cl2 N O Ru'
_chemical_formula_sum            'C37 H49 Cl2 N O Ru'
_chemical_formula_weight         695.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9295(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.97514(11)
_cell_length_b                   11.89935(9)
_cell_length_c                   19.33172(15)
_cell_measurement_reflns_used    19989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0220
_cell_measurement_theta_min      3.4570
_cell_volume                     3403.05(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  33.00   0.50    0.05    --    0.00-101.00 128.00   50
  2  ω    -41.00 -16.00   0.50    0.05    --    0.00 101.00-127.00   50
  3  ω     43.00  79.00   0.50    0.05    --    0.00  77.00  60.00   72
  4  ω     18.00  79.00   0.50    0.05    --    0.00  57.00-180.00  122
  5  ω    -38.00  11.00   0.50    0.05    --    0.00  77.00  60.00   98
  6  ω    -30.00   9.00   0.50    0.05    --    0.00  57.00-180.00   78
  7  ω    -48.00 -22.00   0.50    0.05    --  -54.00 101.00-127.00   52
  8  ω   -140.00 -85.00   0.50    0.05    --  -54.00-101.00 128.00  110
  9  ω    -86.00 -47.00   0.50    0.05    --  -54.00 125.00 -90.00   78
 10  ω   -135.00 -91.00   0.50    0.05    --  -54.00 -99.00  30.00   88
 11  ω   -129.00 -79.00   0.50    0.05    --  -54.00-125.00-180.00  100
 12  ω   -131.00 -87.00   0.50    0.05    --  -54.00 -99.00 -90.00   88
 13  ω   -137.00 -96.00   0.50    0.05    --  -54.00 -99.00 -30.00   82
 14  ω   -133.00 -21.00   0.50    0.05    --  -54.00 -57.00 -30.00  224
 15  ω   -139.00 -93.00   0.50    0.05    --  -54.00 -99.00  60.00   92
 16  ω   -140.00 -86.00   0.50    0.05    --  -54.00 -99.00-120.00  108
 17  ω    -77.00 -26.00   0.50    0.05    --  -54.00 125.00 -30.00  102
 18  ω     25.00 103.00   0.50    0.05    --   55.77-101.00 128.00  156
 19  ω     35.00  97.00   0.50    0.05    --   55.77-125.00 120.00  124
 20  ω     26.00 135.00   0.50    0.05    --   55.77  57.00 -90.00  218
 21  ω    107.00 178.00   0.50    0.20    --  111.55 101.00-127.00  142
 22  ω     72.00 107.00   0.50    0.20    --  111.55-101.00 128.00   70
 23  ω     72.00 133.00   0.50    0.20    --  111.55  45.00  30.00  122
 24  ω    120.00 155.00   0.50    0.20    --  111.55  61.00  90.00   70
 25  ω     81.00 117.00   0.50    0.20    --  111.55  61.00  60.00   72
 26  ω     29.00 103.00   0.50    0.20    --  111.55-111.00-120.00  148
 27  ω     30.00 103.00   0.50    0.20    --  111.55-111.00   0.00  146
 28  ω     43.00 146.00   0.50    0.20    --  111.55 -61.00  90.00  206
 29  ω     91.00 117.00   0.50    0.20    --  111.55 -61.00 -90.00   52
 30  ω     78.00 178.00   0.50    0.20    --  111.55  61.00 -90.00  200
 31  ω    109.00 165.00   0.50    0.20    --  111.55 111.00 -60.00  112
 32  ω     39.00 105.00   0.50    0.20    --  111.55-111.00  90.00  132
 33  ω     99.00 127.00   0.50    0.20    --  111.55 178.00  30.00   56
 34  ω     63.00 141.00   0.50    0.20    --  111.55 178.00 150.00  156
 35  ω    123.00 148.00   0.50    0.20    --  111.55 111.00 -30.00   50
 36  ω     27.00  84.00   0.50    0.20    --  111.55 -94.00 150.00  114
 37  ω     86.00 111.00   0.50    0.20    --  111.55  61.00 150.00   50
 38  ω    118.00 176.00   0.50    0.20    --  111.55  61.00 150.00  116
 39  ω    138.00 169.00   0.50    0.20    --  111.55  45.00  30.00   62
 40  ω    123.00 175.00   0.50    0.20    --  111.55  61.00  60.00  104
 41  ω     44.00 108.00   0.50    0.20    --  111.55-111.00 -90.00  128
 42  ω     34.00  59.00   0.50    0.20    --  111.55 -61.00 -90.00   50
 43  ω     70.00 141.00   0.50    0.20    --  111.55  77.00-180.00  142
 44  ω    146.00 171.00   0.50    0.20    --  111.55 111.00   0.00   50
 45  ω     72.00 178.00   0.50    0.20    --  111.55  45.00 -30.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307406000
_diffrn_orient_matrix_UB_12      -0.1234746000
_diffrn_orient_matrix_UB_13      -0.0009545000
_diffrn_orient_matrix_UB_21      0.0189436000
_diffrn_orient_matrix_UB_22      -0.0004217000
_diffrn_orient_matrix_UB_23      0.0806673000
_diffrn_orient_matrix_UB_31      -0.0976327000
_diffrn_orient_matrix_UB_32      -0.0389431000
_diffrn_orient_matrix_UB_33      0.0019933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         4.378
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.385
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
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            'dark brown'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0302
_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)+(0.0366P)²+4.2219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5857
_reflns_number_total             6071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03849a2.cif
_cod_data_source_block           2023_05_19_dt_as_1665_n_auto
_cod_depositor_comments          'Adding full bibliography for 1569922.cif.'
_cod_database_code               1569922
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C37 H49 Cl2 N O Ru'
_chemical_oxdiff_usercomment     '100 k, BRONZE BLOCK'
_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   0.449
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C12(H12), C35(H35)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C11(H11A,H11B), C24(H24A,H24B), C26(H26A,H26B)
1.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C28(H28),
 C30(H30), C31(H31), C32(H32), C33(H33)
1.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.674
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.19563(15) 0.72058(18) 0.30207(11) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.17349(16) 0.7004(2) 0.37738(12) 0.0200(5) Uani 1 1 d . . . . .
C3 C 0.07126(16) 0.7239(2) 0.36902(12) 0.0219(5) Uani 1 1 d . . . . .
H3A H 0.036772 0.652853 0.361251 0.026 Uiso 1 1 calc R U . . .
H3B H 0.055929 0.760455 0.411663 0.026 Uiso 1 1 calc R U . . .
C4 C 0.04821(16) 0.8017(2) 0.30570(12) 0.0201(5) Uani 1 1 d . . . . .
C5 C 0.20130(16) 0.5820(2) 0.40412(12) 0.0206(5) Uani 1 1 d . . . . .
C6 C 0.28563(17) 0.5641(2) 0.44494(13) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.325548 0.625745 0.456083 0.031 Uiso 1 1 calc R U . . .
C7 C 0.31208(18) 0.4574(2) 0.46954(14) 0.0298(6) Uani 1 1 d . . . . .
H7 H 0.369482 0.447941 0.497693 0.036 Uiso 1 1 calc R U . . .
C8 C 0.25669(19) 0.3646(2) 0.45395(14) 0.0275(6) Uani 1 1 d . . . . .
C9 C 0.17261(19) 0.3827(2) 0.41347(13) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.132945 0.320852 0.402024 0.033 Uiso 1 1 calc R U . . .
C10 C 0.14549(18) 0.4893(2) 0.38946(13) 0.0256(5) Uani 1 1 d . . . . .
H10 H 0.087393 0.498893 0.362386 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2874(2) 0.2490(2) 0.47972(15) 0.0352(6) Uani 1 1 d . . . . .
H11A H 0.353533 0.243285 0.480559 0.042 Uiso 1 1 calc R U . . .
H11B H 0.258239 0.192490 0.445952 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2661(2) 0.2198(3) 0.55286(17) 0.0425(8) Uani 1 1 d . . . . .
H12 H 0.287197 0.283374 0.585152 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3180(3) 0.1147(4) 0.5798(3) 0.0818(17) Uani 1 1 d . . . . .
H13A H 0.298900 0.051645 0.548308 0.123 Uiso 1 1 calc R U . . .
H13B H 0.305548 0.097041 0.626866 0.123 Uiso 1 1 calc R U . . .
H13C H 0.382891 0.127690 0.581447 0.123 Uiso 1 1 calc R U . . .
C14 C 0.1644(2) 0.2046(3) 0.55223(18) 0.0421(7) Uani 1 1 d . . . . .
H14A H 0.133015 0.274928 0.537714 0.063 Uiso 1 1 calc R U . . .
H14B H 0.153353 0.184275 0.599296 0.063 Uiso 1 1 calc R U . . .
H14C H 0.141894 0.144687 0.519291 0.063 Uiso 1 1 calc R U . . .
C15 C 0.22368(17) 0.7913(2) 0.42594(13) 0.0243(5) Uani 1 1 d . . . . .
H15A H 0.198282 0.865366 0.412283 0.036 Uiso 1 1 calc R U . . .
H15B H 0.288059 0.790366 0.421735 0.036 Uiso 1 1 calc R U . . .
H15C H 0.216485 0.775625 0.474535 0.036 Uiso 1 1 calc R U . . .
C16 C -0.03904(16) 0.7643(2) 0.25974(13) 0.0235(5) Uani 1 1 d . . . . .
H16A H -0.049472 0.810628 0.217342 0.035 Uiso 1 1 calc R U . . .
H16B H -0.089865 0.772986 0.285702 0.035 Uiso 1 1 calc R U . . .
H16C H -0.033760 0.685264 0.246686 0.035 Uiso 1 1 calc R U . . .
C17 C 0.03761(17) 0.9257(2) 0.32382(14) 0.0265(5) Uani 1 1 d . . . . .
H17A H 0.089790 0.949682 0.357597 0.040 Uiso 1 1 calc R U . . .
H17B H -0.017793 0.935627 0.344263 0.040 Uiso 1 1 calc R U . . .
H17C H 0.034034 0.971083 0.281186 0.040 Uiso 1 1 calc R U . . .
C18 C 0.13252(16) 0.84374(19) 0.20344(12) 0.0189(5) Uani 1 1 d . . . . .
C19 C 0.08940(15) 0.7997(2) 0.13979(12) 0.0199(5) Uani 1 1 d . . . . .
C20 C 0.08613(18) 0.8675(2) 0.07996(13) 0.0253(5) Uani 1 1 d . . . . .
H20 H 0.055149 0.841087 0.036372 0.030 Uiso 1 1 calc R U . . .
C21 C 0.12709(19) 0.9716(2) 0.08330(14) 0.0290(6) Uani 1 1 d . . . . .
H21 H 0.122876 1.017054 0.042499 0.035 Uiso 1 1 calc R U . . .
C22 C 0.17427(18) 1.0099(2) 0.14606(14) 0.0277(5) Uani 1 1 d . . . . .
H22 H 0.204114 1.080490 0.147368 0.033 Uiso 1 1 calc R U . . .
C23 C 0.17904(17) 0.9473(2) 0.20745(13) 0.0229(5) Uani 1 1 d . . . . .
C24 C 0.05291(16) 0.6807(2) 0.13114(12) 0.0211(5) Uani 1 1 d . . . . .
H24A H -0.013718 0.683454 0.118640 0.025 Uiso 1 1 calc R U . . .
H24B H 0.067508 0.640420 0.176271 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0926(2) 0.6155(2) 0.07421(14) 0.0296(6) Uani 1 1 d . . . . .
H25A H 0.074931 0.652372 0.028824 0.044 Uiso 1 1 calc R U . . .
H25B H 0.069551 0.538311 0.071844 0.044 Uiso 1 1 calc R U . . .
H25C H 0.158707 0.614303 0.085735 0.044 Uiso 1 1 calc R U . . .
C26 C 0.23976(18) 0.9841(2) 0.27369(14) 0.0275(5) Uani 1 1 d . . . . .
H26A H 0.213960 0.954590 0.314225 0.033 Uiso 1 1 calc R U . . .
H26B H 0.299481 0.947999 0.274480 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2546(2) 1.1087(3) 0.28416(18) 0.0435(8) Uani 1 1 d . . . . .
H27A H 0.278291 1.140235 0.243798 0.065 Uiso 1 1 calc R U . . .
H27B H 0.298139 1.121782 0.326765 0.065 Uiso 1 1 calc R U . . .
H27C H 0.197140 1.145171 0.288696 0.065 Uiso 1 1 calc R U . . .
C28 C 0.30975(15) 0.71323(19) 0.19104(11) 0.0165(4) Uani 1 1 d . . . . .
H28 H 0.271110 0.773900 0.174313 0.020 Uiso 1 1 calc R U . . .
C29 C 0.37764(15) 0.67414(19) 0.15108(12) 0.0169(4) Uani 1 1 d . . . . .
C30 C 0.38734(16) 0.7207(2) 0.08607(12) 0.0197(5) Uani 1 1 d . . . . .
H30 H 0.348844 0.780523 0.067606 0.024 Uiso 1 1 calc R U . . .
C31 C 0.45216(16) 0.6809(2) 0.04829(12) 0.0225(5) Uani 1 1 d . . . . .
H31 H 0.457597 0.712124 0.003906 0.027 Uiso 1 1 calc R U . . .
C32 C 0.50911(16) 0.5946(2) 0.07632(13) 0.0241(5) Uani 1 1 d . . . . .
H32 H 0.554214 0.567967 0.050842 0.029 Uiso 1 1 calc R U . . .
C33 C 0.50173(16) 0.5460(2) 0.14106(13) 0.0222(5) Uani 1 1 d . . . . .
H33 H 0.541383 0.487360 0.159648 0.027 Uiso 1 1 calc R U . . .
C34 C 0.43517(15) 0.5853(2) 0.17760(12) 0.0181(5) Uani 1 1 d . . . . .
C35 C 0.47290(17) 0.4518(2) 0.27487(14) 0.0273(5) Uani 1 1 d . . . . .
H35 H 0.492410 0.400690 0.238938 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4156(2) 0.3882(3) 0.3176(2) 0.0503(9) Uani 1 1 d . . . . .
H36A H 0.396439 0.438196 0.352750 0.075 Uiso 1 1 calc R U . . .
H36B H 0.450442 0.325490 0.341012 0.075 Uiso 1 1 calc R U . . .
H36C H 0.362301 0.358963 0.287067 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5556(2) 0.5050(3) 0.31787(18) 0.0445(8) Uani 1 1 d . . . . .
H37A H 0.584073 0.556540 0.288294 0.067 Uiso 1 1 calc R U . . .
H37B H 0.598731 0.446121 0.335966 0.067 Uiso 1 1 calc R U . . .
H37C H 0.537360 0.546720 0.357099 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl 0.20647(4) 0.49296(5) 0.23367(3) 0.02163(12) Uani 1 1 d . . . . .
Cl2 Cl 0.41266(4) 0.74480(5) 0.34681(3) 0.02299(13) Uani 1 1 d . . . . .
N1 N 0.12976(13) 0.78350(16) 0.26848(10) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.41618(11) 0.54296(14) 0.23938(8) 0.0197(3) Uani 1 1 d . . . . .
Ru1 Ru 0.29884(2) 0.64446(2) 0.27455(2) 0.01486(7) Uani 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 0 2 0.0912
3 7 -2 0.1678
10 1 -2 0.1063
5 -6 1 0.1487
-9 -2 0 0.1250
-9 -2 5 0.1321
-5 0 12 0.1085
0 1 12 0.0996
9 2 -5 0.1261
1 -1 -12 0.0712
-3 -2 -11 0.0982
5 0 -11 0.0996
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
C2 C1 Ru1 118.60(16) . . ?
N1 C1 C2 107.11(19) . . ?
N1 C1 Ru1 134.02(17) . . ?
C3 C2 C1 103.05(18) . . ?
C3 C2 C15 108.55(19) . . ?
C5 C2 C1 111.66(19) . . ?
C5 C2 C3 114.5(2) . . ?
C5 C2 C15 110.8(2) . . ?
C15 C2 C1 107.75(19) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.90(19) . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C16 C4 C3 110.8(2) . . ?
C16 C4 C17 107.7(2) . . ?
C17 C4 C3 114.7(2) . . ?
N1 C4 C3 101.16(18) . . ?
N1 C4 C16 111.05(18) . . ?
N1 C4 C17 111.33(19) . . ?
C6 C5 C2 120.3(2) . . ?
C10 C5 C2 122.5(2) . . ?
C10 C5 C6 117.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C11 120.8(3) . . ?
C9 C8 C11 121.9(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 121.5(2) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C8 C11 H11A 108.7 . . ?
C8 C11 H11B 108.7 . . ?
C8 C11 C12 114.4(2) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12 108.2 . . ?
C13 C12 C11 109.4(3) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C14 111.1(3) . . ?
C14 C12 C11 111.6(3) . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.1(2) . . ?
C19 C18 N1 120.3(2) . . ?
C23 C18 N1 117.6(2) . . ?
C18 C19 C20 117.5(2) . . ?
C18 C19 C24 123.7(2) . . ?
C20 C19 C24 118.6(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C26 121.7(2) . . ?
C22 C23 C18 117.4(2) . . ?
C22 C23 C26 120.7(2) . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C19 C24 C25 112.1(2) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.0 . . ?
C23 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 C23 117.0(2) . . ?
C27 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 Ru1 119.43(17) . . ?
Ru1 C28 H28 120.3 . . ?
C30 C29 C28 122.1(2) . . ?
C30 C29 C34 118.7(2) . . ?
C34 C29 C28 119.2(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(2) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.7(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C29 120.9(2) . . ?
O1 C34 C29 113.3(2) . . ?
O1 C34 C33 125.7(2) . . ?
C36 C35 H35 109.4 . . ?
C36 C35 C37 113.6(3) . . ?
C37 C35 H35 109.4 . . ?
O1 C35 H35 109.4 . . ?
O1 C35 C36 107.0(2) . . ?
O1 C35 C37 108.0(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 N1 C4 115.99(18) . . ?
C1 N1 C18 125.71(19) . . ?
C18 N1 C4 118.04(18) . . ?
C34 O1 C35 119.56(18) . . ?
C34 O1 Ru1 109.52(13) . . ?
C35 O1 Ru1 130.74(14) . . ?
C1 Ru1 Cl1 89.88(7) . . ?
C1 Ru1 Cl2 97.76(7) . . ?
C1 Ru1 O1 176.13(8) . . ?
C28 Ru1 C1 102.50(10) . . ?
C28 Ru1 Cl1 100.09(7) . . ?
C28 Ru1 Cl2 98.07(7) . . ?
C28 Ru1 O1 78.46(8) . . ?
Cl1 Ru1 Cl2 158.27(2) . . ?
O1 Ru1 Cl1 86.26(4) . . ?
O1 Ru1 Cl2 85.78(4) . . ?
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
C1 C2 1.561(3) . ?
C1 N1 1.325(3) . ?
C1 Ru1 1.936(2) . ?
C2 C3 1.540(3) . ?
C2 C5 1.536(3) . ?
C2 C15 1.548(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(3) . ?
C4 C16 1.528(3) . ?
C4 C17 1.530(3) . ?
C4 N1 1.526(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 C9 1.392(4) . ?
C8 C11 1.511(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(4) . ?
C12 C14 1.531(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(3) . ?
C18 C23 1.412(3) . ?
C18 N1 1.453(3) . ?
C19 C20 1.404(3) . ?
C19 C24 1.518(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(4) . ?
C23 C26 1.516(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.540(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.509(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.446(3) . ?
C28 Ru1 1.840(2) . ?
C29 C30 1.401(3) . ?
C29 C34 1.409(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 O1 1.366(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.486(4) . ?
C35 C37 1.519(4) . ?
C35 O1 1.480(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl1 Ru1 2.3342(6) . ?
Cl2 Ru1 2.3543(6) . ?
O1 Ru1 2.3192(15) . ?
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
C1 C2 C3 C4 -24.2(2) . . . . ?
C1 C2 C5 C6 94.3(3) . . . . ?
C1 C2 C5 C10 -85.7(3) . . . . ?
C2 C1 N1 C4 -9.1(3) . . . . ?
C2 C1 N1 C18 165.0(2) . . . . ?
C2 C3 C4 C16 136.7(2) . . . . ?
C2 C3 C4 C17 -101.0(2) . . . . ?
C2 C3 C4 N1 18.9(2) . . . . ?
C2 C5 C6 C7 -179.9(2) . . . . ?
C2 C5 C10 C9 179.1(2) . . . . ?
C3 C2 C5 C6 -149.1(2) . . . . ?
C3 C2 C5 C10 30.9(3) . . . . ?
C3 C4 N1 C1 -6.2(3) . . . . ?
C3 C4 N1 C18 179.24(19) . . . . ?
C5 C2 C3 C4 -145.7(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C5 C10 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C6 C7 C8 C11 178.6(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C11 C12 87.9(3) . . . . ?
C8 C9 C10 C5 0.7(4) . . . . ?
C8 C11 C12 C13 -167.3(4) . . . . ?
C8 C11 C12 C14 69.4(4) . . . . ?
C9 C8 C11 C12 -92.6(3) . . . . ?
C10 C5 C6 C7 0.1(4) . . . . ?
C11 C8 C9 C10 -179.3(2) . . . . ?
C15 C2 C3 C4 89.9(2) . . . . ?
C15 C2 C5 C6 -25.9(3) . . . . ?
C15 C2 C5 C10 154.1(2) . . . . ?
C16 C4 N1 C1 -123.8(2) . . . . ?
C16 C4 N1 C18 61.6(3) . . . . ?
C17 C4 N1 C1 116.1(2) . . . . ?
C17 C4 N1 C18 -58.4(3) . . . . ?
C18 C19 C20 C21 2.6(4) . . . . ?
C18 C19 C24 C25 -124.0(2) . . . . ?
C18 C23 C26 C27 -155.2(3) . . . . ?
C19 C18 C23 C22 5.4(4) . . . . ?
C19 C18 C23 C26 -168.5(2) . . . . ?
C19 C18 N1 C1 100.8(3) . . . . ?
C19 C18 N1 C4 -85.2(3) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C19 C24 C25 51.0(3) . . . . ?
C20 C21 C22 C23 -2.4(4) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C21 C22 C23 C26 172.9(2) . . . . ?
C22 C23 C26 C27 31.2(4) . . . . ?
C23 C18 C19 C20 -6.1(3) . . . . ?
C23 C18 C19 C24 169.0(2) . . . . ?
C23 C18 N1 C1 -79.8(3) . . . . ?
C23 C18 N1 C4 94.2(3) . . . . ?
C24 C19 C20 C21 -172.8(2) . . . . ?
C28 C29 C30 C31 -179.2(2) . . . . ?
C28 C29 C34 C33 -179.5(2) . . . . ?
C28 C29 C34 O1 2.4(3) . . . . ?
C29 C28 Ru1 C1 -176.35(17) . . . . ?
C29 C28 Ru1 Cl1 -84.21(17) . . . . ?
C29 C28 Ru1 Cl2 83.80(17) . . . . ?
C29 C28 Ru1 O1 -0.18(16) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C29 C34 O1 C35 -178.0(2) . . . . ?
C29 C34 O1 Ru1 -2.3(2) . . . . ?
C30 C29 C34 C33 1.5(3) . . . . ?
C30 C29 C34 O1 -176.69(19) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C29 -1.6(3) . . . . ?
C32 C33 C34 O1 176.4(2) . . . . ?
C33 C34 O1 C35 4.0(3) . . . . ?
C33 C34 O1 Ru1 179.67(19) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
C36 C35 O1 C34 -153.7(3) . . . . ?
C36 C35 O1 Ru1 31.7(3) . . . . ?
C37 C35 O1 C34 83.7(3) . . . . ?
C37 C35 O1 Ru1 -90.9(2) . . . . ?
N1 C1 C2 C3 20.4(2) . . . . ?
N1 C1 C2 C5 143.8(2) . . . . ?
N1 C1 C2 C15 -94.2(2) . . . . ?
N1 C18 C19 C20 173.2(2) . . . . ?
N1 C18 C19 C24 -11.7(3) . . . . ?
N1 C18 C23 C22 -174.0(2) . . . . ?
N1 C18 C23 C26 12.1(3) . . . . ?
Ru1 C1 C2 C3 -154.37(16) . . . . ?
Ru1 C1 C2 C5 -31.0(2) . . . . ?
Ru1 C1 C2 C15 91.0(2) . . . . ?
Ru1 C1 N1 C4 164.51(18) . . . . ?
Ru1 C1 N1 C18 -21.4(4) . . . . ?
Ru1 C28 C29 C30 177.93(17) . . . . ?
Ru1 C28 C29 C34 -1.1(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.7122 0.2706 1.5033 -0.3334 -0.0628 0.9407
2.7405 7.3134 -2.4804 -0.8164 -0.1513 -0.5573
9.6910 0.6303 -1.7506 0.2218 0.0421 -0.9742
5.1285 -6.4443 0.9596 0.9524 0.1773 -0.2478
-9.1198 -2.4943 0.2460 0.0274 -0.1519 0.9880
-9.0741 -1.9405 5.0086 -0.0441 0.2330 0.9715
-5.1651 -0.1182 11.5323 -0.1552 0.8325 0.5319
0.4703 1.4988 12.0460 -0.1821 0.9800 -0.0803
9.1070 1.9727 -4.8055 0.0410 -0.2160 -0.9755
0.8842 -1.1616 -12.3750 0.1824 -0.9810 -0.0658
-2.7519 -1.9987 -10.8918 0.1726 -0.9299 0.3248
5.3603 0.1862 -11.4087 0.1527 -0.8188 -0.5533
