#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:51:34 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518444.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_4518444
loop_
_publ_author_name
'Gupta, Saswata'
'Sabbasani, Venkata R.'
'Su, Siyuan'
'Wink, Donald J.'
'Lee, Daesung'
_publ_section_title
;
 Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              1977
_journal_page_last               1987
_journal_paper_doi               10.1021/acscatal.0c04972
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C48 H57 Cl2 N3 O3 Ru S'
_chemical_formula_sum            'C48 H57 Cl2 N3 O3 Ru S'
_chemical_formula_weight         927.99
_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
_audit_creation_date             2017-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2020-07-23 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 96.636(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6853(18)
_cell_length_b                   12.842(2)
_cell_length_c                   32.754(5)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.26
_cell_volume                     5300.0(14)
_computing_cell_refinement       'APEX2 (Bruker, 2011); SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction
'SAINT (Bruker, 2009); XPREP (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54576
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         2.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       amygdaloidal
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.586
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0543
_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)+(0.0525P)²+9.5609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8058
_reflns_number_total             9368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c04972_si_006.cif
_cod_data_source_block           Compound_10q
_cod_depositor_comments
'Adding full bibliography for 4518430--4518444.cif.'
_cod_original_cell_volume        5299.8(13)
_cod_database_code               4518444
_publ_contact_phone              312-413-7383
_publ_contact_fax                312-996-0431
_publ_contact_email              dwink@uic.edu
_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.
;
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.812
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C14(H14A,H14B), C15(H15A,H15B), C29(H29A,H29B),
 C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C34(H34), C36(H36), C43(H43), C45(H45)
2.c X=CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
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
Ru1 Ru 0.63401(2) 0.82222(2) 0.85221(2) 0.02794(10) Uani 1 1 d . . . . .
Cl1 Cl 0.59706(8) 0.65098(8) 0.87442(3) 0.0399(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63181(8) 1.00458(8) 0.83623(3) 0.0392(2) Uani 1 1 d . . . . .
S1 S 0.96044(12) 0.68986(12) 0.93827(4) 0.0712(4) Uani 1 1 d . . . . .
O1 O 1.0671(4) 0.7134(4) 0.95446(15) 0.1116(19) Uani 1 1 d . . . . .
O2 O 0.8724(3) 0.7317(3) 0.95600(10) 0.0815(13) Uani 1 1 d . . . . .
O4 O 0.9214(2) 0.9489(2) 0.88544(9) 0.0461(7) Uani 1 1 d . . . . .
N1 N 0.9476(3) 0.7282(3) 0.89043(11) 0.0460(9) Uani 1 1 d . . . . .
N2 N 0.5369(2) 0.9218(3) 0.92900(10) 0.0400(8) Uani 1 1 d . . . . .
N3 N 0.4216(2) 0.8596(3) 0.88157(10) 0.0396(8) Uani 1 1 d . . . . .
C1 C 0.7734(3) 0.8274(3) 0.87760(11) 0.0310(8) Uani 1 1 d . . . . .
C2 C 0.8247(3) 0.9201(3) 0.90067(11) 0.0340(9) Uani 1 1 d . . . . .
H2A H 0.7750 0.9799 0.8979 0.041 Uiso 1 1 calc R . . . .
H2B H 0.8391 0.9028 0.9302 0.041 Uiso 1 1 calc R . . . .
C4 C 0.9139(4) 0.9930(5) 0.84838(17) 0.0655(14) Uani 1 1 d . . . . .
H4A H 0.8580 0.9544 0.8310 0.079 Uiso 1 1 calc R . . . .
H4B H 0.8860 1.0641 0.8517 0.079 Uiso 1 1 calc R . . . .
C5 C 0.9949(5) 1.0027(7) 0.8264(2) 0.101(3) Uani 1 1 d . . . . .
H5 H 0.9812 1.0383 0.8009 0.121 Uiso 1 1 calc R . . . .
C6 C 1.0989(5) 0.9656(6) 0.8370(2) 0.102(2) Uani 1 1 d . . . . .
H6A H 1.1166 0.9295 0.8621 0.123 Uiso 1 1 calc R . . . .
H6B H 1.1513 0.9767 0.8189 0.123 Uiso 1 1 calc R . . . .
C7 C 0.8452(3) 0.7437(3) 0.86792(11) 0.0351(9) Uani 1 1 d . . . . .
C8 C 0.9492(6) 0.5539(5) 0.93756(17) 0.0773(18) Uani 1 1 d . . . . .
C9 C 0.8526(6) 0.5089(5) 0.9258(2) 0.098(2) Uani 1 1 d . . . . .
H9 H 0.7910 0.5509 0.9202 0.118 Uiso 1 1 calc R . . . .
C10 C 0.8456(7) 0.4031(6) 0.9222(3) 0.136(4) Uani 1 1 d . . . . .
H10 H 0.7791 0.3713 0.9135 0.163 Uiso 1 1 calc R . . . .
C11 C 0.9364(9) 0.3411(6) 0.9314(3) 0.130(4) Uani 1 1 d . . . . .
C12 C 1.0278(9) 0.3884(7) 0.9431(3) 0.123(4) Uani 1 1 d . . . . .
H12 H 1.0893 0.3464 0.9488 0.148 Uiso 1 1 calc R . . . .
C13 C 1.0391(7) 0.4929(6) 0.9474(2) 0.104(3) Uani 1 1 d . . . . .
H13 H 1.1058 0.5233 0.9568 0.124 Uiso 1 1 calc R . . . .
C14 C 1.0280(3) 0.6908(4) 0.86458(18) 0.0642(14) Uani 1 1 d . . . . .
H14A H 1.0951 0.6754 0.8821 0.077 Uiso 1 1 calc R . . . .
H14B H 1.0424 0.7458 0.8448 0.077 Uiso 1 1 calc R . . . .
C15 C 0.9886(4) 0.5934(4) 0.84151(16) 0.0618(14) Uani 1 1 d . . . . .
H15A H 0.9768 0.5380 0.8615 0.074 Uiso 1 1 calc R . . . .
H15B H 1.0436 0.5687 0.8247 0.074 Uiso 1 1 calc R . . . .
C16 C 0.8846(4) 0.6133(5) 0.81341(15) 0.0679(16) Uani 1 1 d . . . . .
C17 C 0.9080(7) 0.6560(8) 0.7720(2) 0.147(4) Uani 1 1 d . . . . .
H17A H 0.9517 0.7188 0.7762 0.221 Uiso 1 1 calc GR . . . .
H17B H 0.8411 0.6732 0.7552 0.221 Uiso 1 1 calc GR . . . .
H17C H 0.9462 0.6034 0.7577 0.221 Uiso 1 1 calc GR . . . .
C18 C 0.8236(5) 0.5090(5) 0.8077(3) 0.118(3) Uani 1 1 d . . . . .
H18A H 0.7596 0.5187 0.7882 0.177 Uiso 1 1 calc GR . . . .
H18B H 0.8035 0.4857 0.8342 0.177 Uiso 1 1 calc GR . . . .
H18C H 0.8691 0.4564 0.7969 0.177 Uiso 1 1 calc GR . . . .
C19 C 0.8171(3) 0.6937(3) 0.83244(12) 0.0389(9) Uani 1 1 d . . . . .
C20 C 0.7149(3) 0.7214(3) 0.80978(11) 0.0362(9) Uani 1 1 d . . . . .
H20 H 0.6595 0.6713 0.8083 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6940(3) 0.8158(3) 0.79048(11) 0.0337(8) Uani 1 1 d . . . . .
H21 H 0.7363 0.8741 0.7997 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6086(3) 0.8309(3) 0.75603(11) 0.0376(9) Uani 1 1 d . . . . .
C23 C 0.5979(4) 0.9275(4) 0.73661(13) 0.0506(11) Uani 1 1 d . . . . .
H23 H 0.6420 0.9835 0.7470 0.061 Uiso 1 1 calc R . . . .
C24 C 0.5245(4) 0.9436(5) 0.70239(15) 0.0620(14) Uani 1 1 d . . . . .
H24 H 0.5182 1.0103 0.6898 0.074 Uiso 1 1 calc R . . . .
C25 C 0.4614(4) 0.8636(5) 0.68696(15) 0.0651(15) Uani 1 1 d . . . . .
H25 H 0.4113 0.8740 0.6634 0.078 Uiso 1 1 calc R . . . .
C26 C 0.4708(4) 0.7685(5) 0.70554(15) 0.0636(14) Uani 1 1 d . . . . .
H26 H 0.4272 0.7128 0.6945 0.076 Uiso 1 1 calc R . . . .
C27 C 0.5422(3) 0.7513(4) 0.74000(13) 0.0499(11) Uani 1 1 d . . . . .
H27 H 0.5458 0.6848 0.7528 0.060 Uiso 1 1 calc R . . . .
C28 C 0.5258(3) 0.8708(3) 0.89308(11) 0.0312(8) Uani 1 1 d . . . . .
C29 C 0.4346(3) 0.9366(5) 0.94614(14) 0.0639(16) Uani 1 1 d . . . . .
H29A H 0.4260 1.0095 0.9551 0.077 Uiso 1 1 calc R . . . .
H29B H 0.4285 0.8892 0.9696 0.077 Uiso 1 1 calc R . . . .
C30 C 0.3548(3) 0.9096(5) 0.90980(13) 0.0591(14) Uani 1 1 d . . . . .
H30A H 0.3000 0.8612 0.9178 0.071 Uiso 1 1 calc R . . . .
H30B H 0.3198 0.9729 0.8974 0.071 Uiso 1 1 calc R . . . .
C31 C 0.3701(3) 0.8104(4) 0.84500(12) 0.0383(10) Uani 1 1 d . . . . .
C32 C 0.3324(3) 0.7085(4) 0.84801(14) 0.0469(11) Uani 1 1 d . . . . .
C33 C 0.3418(4) 0.6495(5) 0.88791(18) 0.0708(16) Uani 1 1 d . . . . .
H33A H 0.2778 0.6609 0.9015 0.106 Uiso 1 1 calc GR . . . .
H33B H 0.4041 0.6741 0.9058 0.106 Uiso 1 1 calc GR . . . .
H33C H 0.3495 0.5750 0.8825 0.106 Uiso 1 1 calc GR . . . .
C34 C 0.2787(3) 0.6628(4) 0.81328(18) 0.0604(14) Uani 1 1 d . . . . .
H34 H 0.2537 0.5933 0.8147 0.072 Uiso 1 1 calc R . . . .
C35 C 0.2609(4) 0.7172(5) 0.77636(16) 0.0600(14) Uani 1 1 d . . . . .
C36 C 0.2952(3) 0.8169(4) 0.77518(14) 0.0552(13) Uani 1 1 d . . . . .
H36 H 0.2820 0.8540 0.7500 0.066 Uiso 1 1 calc R . . . .
C37 C 0.3491(3) 0.8683(4) 0.80918(12) 0.0427(10) Uani 1 1 d . . . . .
C38 C 0.3748(4) 0.9817(4) 0.80613(16) 0.0567(12) Uani 1 1 d . . . . .
H38A H 0.3106 1.0200 0.7956 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.4290 0.9910 0.7874 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.4016 1.0083 0.8334 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.2035(5) 0.6665(6) 0.7382(2) 0.097(2) Uani 1 1 d . . . . .
H39A H 0.2544 0.6515 0.7186 0.146 Uiso 1 1 calc GR . . . .
H39B H 0.1487 0.7139 0.7254 0.146 Uiso 1 1 calc GR . . . .
H39C H 0.1704 0.6015 0.7458 0.146 Uiso 1 1 calc GR . . . .
C40 C 0.6312(3) 0.9453(3) 0.95614(11) 0.0359(9) Uani 1 1 d . . . . .
C41 C 0.6785(3) 0.8664(4) 0.98133(12) 0.0428(10) Uani 1 1 d . . . . .
C42 C 0.6364(4) 0.7572(4) 0.97969(15) 0.0594(13) Uani 1 1 d . . . . .
H42A H 0.6759 0.7156 1.0014 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.6448 0.7265 0.9529 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.5611 0.7580 0.9837 0.089 Uiso 1 1 calc GR . . . .
C43 C 0.7650(3) 0.8940(4) 1.00909(13) 0.0508(12) Uani 1 1 d . . . . .
H43 H 0.7989 0.8416 1.0264 0.061 Uiso 1 1 calc R . . . .
C44 C 0.8038(3) 0.9942(5) 1.01257(14) 0.0539(13) Uani 1 1 d . . . . .
C45 C 0.7530(4) 1.0703(4) 0.98806(14) 0.0512(12) Uani 1 1 d . . . . .
H45 H 0.7781 1.1399 0.9908 0.061 Uiso 1 1 calc R . . . .
C46 C 0.6657(3) 1.0484(4) 0.95941(12) 0.0431(10) Uani 1 1 d . . . . .
C47 C 0.6104(5) 1.1333(4) 0.93389(16) 0.0646(14) Uani 1 1 d . . . . .
H47A H 0.5457 1.1534 0.9456 0.097 Uiso 1 1 calc GR . . . .
H47B H 0.5918 1.1083 0.9057 0.097 Uiso 1 1 calc GR . . . .
H47C H 0.6575 1.1937 0.9337 0.097 Uiso 1 1 calc GR . . . .
C48 C 0.9011(4) 1.0198(6) 1.04286(17) 0.085(2) Uani 1 1 d . . . . .
H48A H 0.9042 0.9724 1.0664 0.127 Uiso 1 1 calc GR . . . .
H48B H 0.8961 1.0918 1.0524 0.127 Uiso 1 1 calc GR . . . .
H48C H 0.9654 1.0118 1.0292 0.127 Uiso 1 1 calc GR . . . .
C49 C 0.9276(10) 0.2244(7) 0.9256(5) 0.215(7) Uani 1 1 d . . . . .
H49A H 0.9013 0.1930 0.9498 0.322 Uiso 1 1 calc GR . . . .
H49B H 0.9977 0.1956 0.9223 0.322 Uiso 1 1 calc GR . . . .
H49C H 0.8782 0.2090 0.9011 0.322 Uiso 1 1 calc GR . . . .
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'
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'
S S 0.1246 0.1234 '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'
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
Cl1 Ru1 Cl2 166.16(4) . . ?
C1 Ru1 Cl1 96.10(12) . . ?
C1 Ru1 Cl2 92.82(12) . . ?
C1 Ru1 C20 79.53(15) . . ?
C1 Ru1 C21 90.03(14) . . ?
C1 Ru1 C28 110.95(14) . . ?
C20 Ru1 Cl1 77.03(11) . . ?
C20 Ru1 Cl2 115.12(11) . . ?
C20 Ru1 C21 35.87(15) . . ?
C21 Ru1 Cl1 109.93(11) . . ?
C21 Ru1 Cl2 80.55(11) . . ?
C28 Ru1 Cl1 85.08(11) . . ?
C28 Ru1 Cl2 81.85(11) . . ?
C28 Ru1 C20 160.28(16) . . ?
C28 Ru1 C21 153.18(14) . . ?
O1 S1 N1 106.1(3) . . ?
O1 S1 C8 106.8(3) . . ?
O2 S1 O1 121.6(3) . . ?
O2 S1 N1 106.37(19) . . ?
O2 S1 C8 108.4(3) . . ?
N1 S1 C8 106.8(2) . . ?
C4 O4 C2 117.1(3) . . ?
C7 N1 S1 121.4(3) . . ?
C7 N1 C14 113.3(3) . . ?
C14 N1 S1 116.9(3) . . ?
C28 N2 C29 112.8(3) . . ?
C28 N2 C40 129.9(3) . . ?
C40 N2 C29 116.1(3) . . ?
C28 N3 C30 113.4(3) . . ?
C28 N3 C31 128.2(3) . . ?
C31 N3 C30 118.3(3) . . ?
C2 C1 Ru1 125.4(3) . . ?
C7 C1 Ru1 117.2(3) . . ?
C7 C1 C2 116.2(3) . . ?
O4 C2 C1 111.5(3) . . ?
O4 C2 H2A 109.3 . . ?
O4 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O4 C4 H4A 106.4 . . ?
O4 C4 H4B 106.4 . . ?
H4A C4 H4B 106.5 . . ?
C5 C4 O4 123.8(5) . . ?
C5 C4 H4A 106.4 . . ?
C5 C4 H4B 106.4 . . ?
C4 C5 H5 116.6 . . ?
C4 C5 C6 126.7(6) . . ?
C6 C5 H5 116.6 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
N1 C7 C1 122.7(3) . . ?
C19 C7 N1 121.0(4) . . ?
C19 C7 C1 115.4(3) . . ?
C9 C8 S1 119.5(5) . . ?
C9 C8 C13 120.8(7) . . ?
C13 C8 S1 119.6(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C49 119.2(11) . . ?
C12 C11 C10 118.1(8) . . ?
C12 C11 C49 122.6(9) . . ?
C11 C12 H12 117.9 . . ?
C11 C12 C13 124.2(8) . . ?
C13 C12 H12 117.9 . . ?
C8 C13 H13 121.3 . . ?
C12 C13 C8 117.3(9) . . ?
C12 C13 H13 121.3 . . ?
N1 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
N1 C14 C15 110.1(4) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.8(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 C18 108.1(5) . . ?
C17 C16 C15 110.5(5) . . ?
C17 C16 C18 110.4(6) . . ?
C19 C16 C15 110.6(4) . . ?
C19 C16 C17 107.3(5) . . ?
C19 C16 C18 109.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 C16 125.2(4) . . ?
C7 C19 C20 117.1(3) . . ?
C20 C19 C16 117.7(4) . . ?
Ru1 C20 H20 92.0 . . ?
C19 C20 Ru1 105.6(2) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 Ru1 72.4(2) . . ?
C21 C20 C19 124.0(4) . . ?
C21 C20 H20 118.0 . . ?
Ru1 C21 H21 85.6 . . ?
C20 C21 Ru1 71.7(2) . . ?
C20 C21 H21 118.4 . . ?
C20 C21 C22 123.3(4) . . ?
C22 C21 Ru1 112.8(2) . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 119.2(4) . . ?
C27 C22 C21 123.3(4) . . ?
C27 C22 C23 117.4(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
N2 C28 Ru1 133.5(3) . . ?
N3 C28 Ru1 118.7(3) . . ?
N3 C28 N2 107.5(3) . . ?
N2 C29 H29A 111.4 . . ?
N2 C29 H29B 111.4 . . ?
N2 C29 C30 102.0(3) . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
N3 C30 C29 102.3(3) . . ?
N3 C30 H30A 111.3 . . ?
N3 C30 H30B 111.3 . . ?
C29 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 N3 118.4(4) . . ?
C37 C31 N3 119.5(4) . . ?
C37 C31 C32 121.7(4) . . ?
C31 C32 C33 122.6(4) . . ?
C34 C32 C31 118.5(5) . . ?
C34 C32 C33 118.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34 119.5 . . ?
C32 C34 C35 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C39 121.0(6) . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 C39 120.4(6) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.4(5) . . ?
C37 C36 H36 118.3 . . ?
C31 C37 C36 116.6(5) . . ?
C31 C37 C38 123.7(4) . . ?
C36 C37 C38 119.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N2 118.9(4) . . ?
C46 C40 N2 118.5(4) . . ?
C46 C40 C41 122.2(4) . . ?
C40 C41 C42 122.1(4) . . ?
C43 C41 C40 117.0(4) . . ?
C43 C41 C42 120.9(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43 118.6 . . ?
C44 C43 C41 122.7(5) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C48 120.6(5) . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 C48 121.0(5) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.1(5) . . ?
C46 C45 H45 119.0 . . ?
C40 C46 C45 117.5(4) . . ?
C40 C46 C47 121.7(4) . . ?
C45 C46 C47 120.8(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C11 C49 H49A 109.5 . . ?
C11 C49 H49B 109.5 . . ?
C11 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 2.3797(11) . ?
Ru1 Cl2 2.3990(11) . ?
Ru1 C1 1.866(4) . ?
Ru1 C20 2.234(4) . ?
Ru1 C21 2.243(3) . ?
Ru1 C28 2.119(3) . ?
S1 O1 1.427(4) . ?
S1 O2 1.423(4) . ?
S1 N1 1.632(4) . ?
S1 C8 1.752(7) . ?
O4 C2 1.426(4) . ?
O4 C4 1.333(6) . ?
N1 C7 1.432(5) . ?
N1 C14 1.479(6) . ?
N2 C28 1.340(5) . ?
N2 C29 1.485(5) . ?
N2 C40 1.438(5) . ?
N3 C28 1.340(5) . ?
N3 C30 1.472(5) . ?
N3 C31 1.442(5) . ?
C1 C2 1.517(5) . ?
C1 C7 1.467(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.326(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(8) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 C19 1.339(5) . ?
C8 C9 1.369(10) . ?
C8 C13 1.391(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(12) . ?
C11 C12 1.325(14) . ?
C11 C49 1.513(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(12) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.516(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.540(7) . ?
C16 C17 1.525(9) . ?
C16 C18 1.548(9) . ?
C16 C19 1.521(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.462(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.483(5) . ?
C22 C23 1.393(6) . ?
C22 C27 1.389(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.400(6) . ?
C31 C37 1.388(6) . ?
C32 C33 1.504(7) . ?
C32 C34 1.387(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.392(8) . ?
C35 C36 1.354(8) . ?
C35 C39 1.519(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(6) . ?
C37 C38 1.499(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(6) . ?
C40 C46 1.394(6) . ?
C41 C42 1.500(7) . ?
C41 C43 1.388(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.378(7) . ?
C44 C45 1.378(7) . ?
C44 C48 1.527(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 C47 1.499(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 654.2 192.7 '1 methylene dichloride'
2 0.500 0.500 0.000 654.2 192.7 '1 methylene dichloride'
loop_
_publcif_info_cif.paper_type
?
