#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:27:03 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304885 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576700.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_1576700
loop_
_publ_author_name
'Romano-deGea, Jan'
'Sinenko, Irina L.'
'Pânzar, Peter M F'
'Neves Vieira, Adriana'
'Frederiksen, Lindsey E. K.'
'Glinkina, Kseniya'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Kuttler, Fabien'
'Lau, Kelvin'
'Dyson, Paul J.'
_publ_section_title
;
 Unconventional chalcogen-containing azolylidene metal complexes as
 potential anticancer therapeutics.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4296
_journal_page_last               4306
_journal_paper_doi               10.1039/d5sc05555e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C24 H25 Cl2 N Ru Se, C4 H8 O1'
_chemical_formula_sum            'C28 H33 Cl2 N O Ru Se'
_chemical_formula_weight         650.48
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.2390(18)
_cell_angle_beta                 98.9646(18)
_cell_angle_gamma                105.768(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7647(2)
_cell_length_b                   10.0920(2)
_cell_length_c                   15.3151(3)
_cell_measurement_reflns_used    11995
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.1400
_cell_measurement_theta_min      3.1120
_cell_volume                     1340.54(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  68.00   0.50    0.20    --   59.87  15.00  83.00   50
  2  ω     61.00  86.00   0.50    0.20    --   59.87  30.00 150.00   50
  3  ω     48.00 128.00   0.50    0.40    --   81.22  15.00  83.00  160
  4  ω     82.00 127.00   0.50    0.40    --   81.22  30.00 120.00   90
  5  ω     80.00 107.00   0.50    0.40    --   73.64  15.00  83.00   54
  6  ω     86.00 120.00   0.50    0.40    --   73.64  30.00-150.00   68
  7  ω     11.00  37.00   0.50    0.20    --   59.87 -30.00 120.00   52
  8  ω     12.00  37.00   0.50    0.20    --   59.87 -30.00  90.00   50
  9  ω     76.00 112.00   0.50    0.40    --   81.22-125.00  60.00   72
 10  ω     30.00  73.00   0.50    0.40    --   73.64-125.00  60.00   86
 11  ω     42.00  68.00   0.50    0.40    --   81.22-125.00 -30.00   52
 12  ω     73.00 111.00   0.50    0.40    --   81.22-125.00 -30.00   76
 13  ω     33.00 103.00   0.50    0.40    --   73.64-125.00-180.00  140
 14  ω     40.00 112.00   0.50    0.40    --   81.22-125.00-150.00  144
 15  ω     32.00  82.00   0.50    0.40    --   71.88 -95.00  60.00  100
 16  ω     80.00 106.00   0.50    0.40    --   81.22-125.00 120.00   52
 17  ω     37.00  74.00   0.50    0.40    --   81.22-125.00 120.00   74
 18  ω     51.00  84.00   0.50    0.40    --   73.64 -95.00 -60.00   66
 19  ω     20.00  69.00   0.50    0.20    --   59.87 -95.00-120.00   98
 20  ω     33.00  74.00   0.50    0.40    --   71.88 -95.00-150.00   82
 21  ω     52.00  90.00   0.50    0.40    --   81.22 -95.00-120.00   76
 22  ω     39.00  84.00   0.50    0.40    --   73.64 -95.00 -30.00   90
 23  ω     41.00  76.00   0.50    0.40    --   81.22 -95.00   0.00   70
 24  ω     24.00  62.00   0.50    0.20    --   59.87 -95.00 -30.00   76
 25  ω     95.00 120.00   0.50    0.40    --   81.22 125.00  30.00   50
 26  ω     41.00  66.00   0.50    0.40    --   81.22 -95.00 120.00   50
 27  ω    -91.00 -65.00   0.50    0.20    --  -62.28 -15.00 -86.00   52
 28  ω   -121.00 -79.00   0.50    0.20    --  -71.26 -30.00-180.00   84
 29  ω   -110.00 -77.00   0.50    0.40    --  -76.11 -30.00-150.00   66
 30  ω   -114.00 -43.00   0.50    0.20    --  -71.26 -15.00 -86.00  142
 31  ω   -121.00 -88.00   0.50    0.40    --  -76.11 -30.00  60.00   66
 32  ω   -125.00 -77.00   0.50    0.40    --  -76.11 -30.00 150.00   96
 33  ω    -65.00 -32.00   0.50    0.40    --  -76.11 125.00-120.00   66
 34  ω   -107.00 -82.00   0.50    0.40    --  -76.11 125.00-120.00   50
 35  ω    -59.00 -30.00   0.50    0.20    --  -62.28 -15.00 -86.00   58
 36  ω   -107.00 -81.00   0.50    0.40    --  -76.11 -15.00 -86.00   52
 37  ω   -111.00 -75.00   0.50    0.40    --  -76.11-125.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1275231000
_diffrn_orient_matrix_UB_12      0.0574792000
_diffrn_orient_matrix_UB_13      -0.0214810000
_diffrn_orient_matrix_UB_21      -0.1101046000
_diffrn_orient_matrix_UB_22      -0.1412919000
_diffrn_orient_matrix_UB_23      0.0009488000
_diffrn_orient_matrix_UB_31      0.0198382000
_diffrn_orient_matrix_UB_32      0.0745092000
_diffrn_orient_matrix_UB_33      0.1068452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.321
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0276
_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)+(0.0436P)²+0.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4860
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05555e2.cif
_cod_data_source_block           pp117
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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 1576700--1576709.cif.
;
_cod_original_cell_volume        1340.55(5)
_cod_database_code               1576700
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C28 H33 Cl2 N O Ru Se'
_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   0.733
_shelx_estimated_absorpt_t_min   0.317
_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. Restrained distances
 O1A-C25A = O1A-C28A
 1.44 with sigma of 0.02
 C27B-C26B
 1.54 with sigma of 0.01
 C26A-C27A
 1.54 with sigma of 0.02
 C28B-C27B = C26B-C25B
 1.53 with sigma of 0.01
 O1B-C28B = O1B-C25B
 1.44 with sigma of 0.01
 C25A-C26A = C27A-C28A
 1.53 with sigma of 0.02
 O1B-C27B = O1B-C26B = C28B-C26B = C27B-C25B
 2.38 with sigma of 0.04
 O1A-C26A = O1A-C27A = C25A-C27A = C26A-C28A
 2.38 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim O1B \\sim C25B \\sim C26B
\\sim C27B \\sim C28B: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Sof(O1B)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(O1A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,
 H28B), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.679
_oxdiff_exptl_absorpt_empirical_full_min 0.704
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 0.56106(2) 0.38157(2) 0.14189(2) 0.02829(7) Uani 1 1 d . . . . .
Se1 Se 0.76378(3) 0.50898(3) 0.36717(2) 0.03799(9) Uani 1 1 d . . . . .
Cl1 Cl 0.36277(7) 0.47903(7) 0.15568(4) 0.03194(13) Uani 1 1 d . . . . .
Cl2 Cl 0.72540(8) 0.63437(7) 0.20477(5) 0.04085(15) Uani 1 1 d . . . . .
N1 N 0.4905(2) 0.3262(2) 0.32015(14) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.5829(3) 0.3937(3) 0.27846(17) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.5421(3) 0.3485(3) 0.41689(18) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.6883(3) 0.4385(3) 0.45606(18) 0.0362(6) Uani 1 1 d . . . . .
C4 C 0.7563(4) 0.4707(3) 0.55105(19) 0.0446(7) Uani 1 1 d . . . . .
H4 H 0.856455 0.531634 0.578225 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6730(4) 0.4111(3) 0.6038(2) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.717256 0.430728 0.668126 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5273(4) 0.3239(3) 0.5655(2) 0.0470(7) Uani 1 1 d . . . . .
H6 H 0.472812 0.285971 0.604116 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4584(4) 0.2903(3) 0.47102(19) 0.0401(6) Uani 1 1 d . . . . .
H7 H 0.357945 0.229833 0.444538 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3363(3) 0.2362(3) 0.27069(18) 0.0328(5) Uani 1 1 d . . . . .
H8A H 0.314102 0.245627 0.207933 0.039 Uiso 1 1 calc R U . . .
H8B H 0.271953 0.276155 0.306997 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2988(3) 0.0744(3) 0.25683(17) 0.0312(5) Uani 1 1 d . . . . .
C10 C 0.1524(3) -0.0081(3) 0.2401(2) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.079789 0.038266 0.240095 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1109(4) -0.1577(3) 0.2232(2) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.010246 -0.213517 0.212147 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2161(4) -0.2259(3) 0.2226(2) 0.0435(7) Uani 1 1 d . . . . .
H12 H 0.187549 -0.328680 0.210999 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3620(3) -0.1456(3) 0.2387(2) 0.0407(6) Uani 1 1 d . . . . .
H13 H 0.434011 -0.192738 0.237462 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4037(3) 0.0055(3) 0.25681(19) 0.0360(6) Uani 1 1 d . . . . .
H14 H 0.504606 0.061579 0.269228 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7280(3) 0.3020(3) 0.08134(18) 0.0348(6) Uani 1 1 d . . . . .
C16 C 0.6408(3) 0.1963(3) 0.11096(18) 0.0363(6) Uani 1 1 d . . . . .
H16 H 0.687305 0.161285 0.154209 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4839(3) 0.1406(3) 0.07741(18) 0.0365(6) Uani 1 1 d . . . . .
H17 H 0.427646 0.067955 0.097571 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4120(3) 0.1929(3) 0.01454(19) 0.0382(6) Uani 1 1 d . . . . .
C19 C 0.5001(3) 0.2963(3) -0.01809(18) 0.0390(6) Uani 1 1 d . . . . .
H19 H 0.453960 0.328839 -0.063060 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6512(3) 0.3497(3) 0.01479(18) 0.0379(6) Uani 1 1 d . . . . .
H20 H 0.706791 0.420334 -0.007096 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8934(3) 0.3646(4) 0.1125(2) 0.0435(7) Uani 1 1 d . . . . .
H21 H 0.922175 0.474458 0.136487 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9624(4) 0.3220(5) 0.1901(2) 0.0579(9) Uani 1 1 d . . . . .
H22A H 0.920715 0.349401 0.244259 0.087 Uiso 1 1 calc R U . . .
H22B H 1.069011 0.373531 0.209655 0.087 Uiso 1 1 calc R U . . .
H22C H 0.942382 0.215364 0.166937 0.087 Uiso 1 1 calc R U . . .
C23 C 0.9545(4) 0.3187(5) 0.0257(3) 0.0648(10) Uani 1 1 d . . . . .
H23A H 0.929863 0.211461 0.001530 0.097 Uiso 1 1 calc R U . . .
H23B H 1.061714 0.366077 0.044013 0.097 Uiso 1 1 calc R U . . .
H23C H 0.910767 0.349510 -0.023623 0.097 Uiso 1 1 calc R U . . .
C24 C 0.2464(4) 0.1397(4) -0.0185(2) 0.0561(9) Uani 1 1 d . . . . .
H24A H 0.203842 0.093121 0.023368 0.084 Uiso 1 1 calc R U . . .
H24B H 0.214248 0.067947 -0.083252 0.084 Uiso 1 1 calc R U . . .
H24C H 0.213317 0.223579 -0.017089 0.084 Uiso 1 1 calc R U . . .
O1A O 0.9752(4) 0.2219(4) 0.4798(2) 0.0798(10) Uani 0.828(4) 1 d D U P A 1
C25A C 0.9293(5) 0.1837(5) 0.5563(3) 0.0610(10) Uani 0.828(4) 1 d D U P A 1
H25A H 0.897117 0.261274 0.595069 0.073 Uiso 0.828(4) 1 calc R U P A 1
H25B H 1.011679 0.173455 0.597400 0.073 Uiso 0.828(4) 1 calc R U P A 1
C26A C 0.8038(5) 0.0401(6) 0.5133(3) 0.0697(11) Uani 0.828(4) 1 d D U P A 1
H26A H 0.838698 -0.044251 0.509976 0.084 Uiso 0.828(4) 1 calc R U P A 1
H26B H 0.728468 0.037619 0.549799 0.084 Uiso 0.828(4) 1 calc R U P A 1
C27A C 0.7447(8) 0.0379(10) 0.4171(4) 0.0849(14) Uani 0.828(4) 1 d D U P A 1
H27A H 0.706468 -0.064099 0.370590 0.102 Uiso 0.828(4) 1 calc R U P A 1
H27B H 0.664004 0.079794 0.416682 0.102 Uiso 0.828(4) 1 calc R U P A 1
C28A C 0.8706(6) 0.1294(6) 0.3939(4) 0.0765(11) Uani 0.828(4) 1 d D U P A 1
H28A H 0.914225 0.065680 0.353003 0.092 Uiso 0.828(4) 1 calc R U P A 1
H28B H 0.837218 0.189048 0.359873 0.092 Uiso 0.828(4) 1 calc R U P A 1
O1B O 0.8297(19) 0.1285(18) 0.3257(11) 0.079(2) Uani 0.172(4) 1 d D U P A 2
C25B C 0.785(3) -0.005(2) 0.3458(15) 0.080(2) Uani 0.172(4) 1 d D U P A 2
H25C H 0.868731 -0.040401 0.359077 0.097 Uiso 0.172(4) 1 calc R U P A 2
H25D H 0.704767 -0.084763 0.293478 0.097 Uiso 0.172(4) 1 calc R U P A 2
C26B C 0.731(3) 0.050(4) 0.4354(17) 0.0778(19) Uani 0.172(4) 1 d D U P A 2
H26C H 0.657551 0.098633 0.426038 0.093 Uiso 0.172(4) 1 calc R U P A 2
H26D H 0.695022 -0.027242 0.461721 0.093 Uiso 0.172(4) 1 calc R U P A 2
C27B C 0.885(3) 0.160(3) 0.4920(13) 0.0760(16) Uani 0.172(4) 1 d D U P A 2
H27C H 0.948656 0.110703 0.517151 0.091 Uiso 0.172(4) 1 calc R U P A 2
H27D H 0.880443 0.242049 0.544635 0.091 Uiso 0.172(4) 1 calc R U P A 2
C28B C 0.938(2) 0.211(3) 0.4143(13) 0.078(2) Uani 0.172(4) 1 d D U P A 2
H28C H 0.952997 0.317469 0.430559 0.093 Uiso 0.172(4) 1 calc R U P A 2
H28D H 1.032942 0.196239 0.409442 0.093 Uiso 0.172(4) 1 calc R U P A 2
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'
Se Se -0.7943 1.1372 '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
0 0 1 0.0516
0 0 -1 0.0918
1 -1 0 0.0274
-1 1 0 0.0096
1 0 0 0.0434
2 0 -1 0.0383
0 2 -1 0.0340
0 1 0 0.0311
0 -1 0 0.0378
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 86.89(2) . . ?
C1 Ru1 Cl1 88.10(7) . . ?
C1 Ru1 Cl2 86.54(8) . . ?
C1 Ru1 C15 111.74(10) . . ?
C1 Ru1 C16 90.43(10) . . ?
C1 Ru1 C17 96.91(10) . . ?
C1 Ru1 C18 126.23(11) . . ?
C1 Ru1 C19 162.75(11) . . ?
C1 Ru1 C20 148.91(10) . . ?
C15 Ru1 Cl1 160.05(7) . . ?
C15 Ru1 Cl2 92.01(8) . . ?
C15 Ru1 C18 80.79(10) . . ?
C15 Ru1 C19 66.95(10) . . ?
C15 Ru1 C20 37.86(10) . . ?
C16 Ru1 Cl1 150.59(8) . . ?
C16 Ru1 Cl2 122.34(8) . . ?
C16 Ru1 C15 37.44(10) . . ?
C16 Ru1 C17 38.26(10) . . ?
C16 Ru1 C18 68.17(10) . . ?
C16 Ru1 C19 78.71(10) . . ?
C16 Ru1 C20 66.88(10) . . ?
C17 Ru1 Cl1 112.87(7) . . ?
C17 Ru1 Cl2 159.98(7) . . ?
C17 Ru1 C15 68.35(10) . . ?
C17 Ru1 C18 37.22(10) . . ?
C17 Ru1 C19 66.29(10) . . ?
C17 Ru1 C20 78.61(10) . . ?
C18 Ru1 Cl1 89.29(7) . . ?
C18 Ru1 Cl2 146.86(8) . . ?
C18 Ru1 C19 37.06(11) . . ?
C18 Ru1 C20 66.30(11) . . ?
C19 Ru1 Cl1 94.81(7) . . ?
C19 Ru1 Cl2 110.56(8) . . ?
C20 Ru1 Cl1 122.20(7) . . ?
C20 Ru1 Cl2 88.24(8) . . ?
C20 Ru1 C19 35.68(11) . . ?
C3 Se1 C1 88.25(12) . . ?
C1 N1 C2 118.4(2) . . ?
C1 N1 C8 122.5(2) . . ?
C2 N1 C8 119.1(2) . . ?
Se1 C1 Ru1 118.93(13) . . ?
N1 C1 Ru1 131.48(19) . . ?
N1 C1 Se1 109.50(17) . . ?
C3 C2 N1 113.5(2) . . ?
C3 C2 C7 121.2(2) . . ?
C7 C2 N1 125.3(3) . . ?
C2 C3 Se1 110.22(19) . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 Se1 129.1(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 117.6(3) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
N1 C8 C9 114.4(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 C14 119.2(2) . . ?
C14 C9 C8 122.8(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.4(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 Ru1 69.55(14) . . ?
C16 C15 C20 116.7(2) . . ?
C16 C15 C21 124.6(3) . . ?
C20 C15 Ru1 71.76(15) . . ?
C20 C15 C21 118.7(3) . . ?
C21 C15 Ru1 130.31(19) . . ?
Ru1 C16 H16 128.3 . . ?
C15 C16 Ru1 73.01(15) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(3) . . ?
C17 C16 Ru1 71.73(15) . . ?
C17 C16 H16 119.3 . . ?
Ru1 C17 H17 130.0 . . ?
C16 C17 Ru1 70.01(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 Ru1 72.70(15) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 Ru1 70.08(15) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C24 121.0(3) . . ?
C19 C18 Ru1 72.83(15) . . ?
C19 C18 C24 120.6(3) . . ?
C24 C18 Ru1 128.97(19) . . ?
Ru1 C19 H19 132.4 . . ?
C18 C19 Ru1 70.12(15) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 Ru1 71.01(15) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
Ru1 C20 H20 130.1 . . ?
C15 C20 Ru1 70.38(14) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 Ru1 73.31(16) . . ?
C19 C20 C15 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C15 C21 H21 107.6 . . ?
C15 C21 C23 108.7(3) . . ?
C22 C21 C15 114.7(3) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 110.3(3) . . ?
C23 C21 H21 107.6 . . ?
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 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28A O1A C25A 109.5(4) . . ?
O1A C25A H25A 110.3 . . ?
O1A C25A H25B 110.3 . . ?
O1A C25A C26A 107.2(4) . . ?
H25A C25A H25B 108.5 . . ?
C26A C25A H25A 110.3 . . ?
C26A C25A H25B 110.3 . . ?
C25A C26A H26A 111.2 . . ?
C25A C26A H26B 111.2 . . ?
H26A C26A H26B 109.1 . . ?
C27A C26A C25A 102.8(4) . . ?
C27A C26A H26A 111.2 . . ?
C27A C26A H26B 111.2 . . ?
C26A C27A H27A 110.6 . . ?
C26A C27A H27B 110.6 . . ?
H27A C27A H27B 108.7 . . ?
C28A C27A C26A 105.7(5) . . ?
C28A C27A H27A 110.6 . . ?
C28A C27A H27B 110.6 . . ?
O1A C28A C27A 107.4(5) . . ?
O1A C28A H28A 110.2 . . ?
O1A C28A H28B 110.2 . . ?
C27A C28A H28A 110.2 . . ?
C27A C28A H28B 110.2 . . ?
H28A C28A H28B 108.5 . . ?
C28B O1B C25B 94.9(16) . . ?
O1B C25B H25C 111.8 . . ?
O1B C25B H25D 111.8 . . ?
O1B C25B C26B 99.8(17) . . ?
H25C C25B H25D 109.5 . . ?
C26B C25B H25C 111.8 . . ?
C26B C25B H25D 111.8 . . ?
C25B C26B H26C 113.2 . . ?
C25B C26B H26D 113.2 . . ?
H26C C26B H26D 110.5 . . ?
C27B C26B C25B 92.6(14) . . ?
C27B C26B H26C 113.2 . . ?
C27B C26B H26D 113.2 . . ?
C26B C27B H27C 111.8 . . ?
C26B C27B H27D 111.8 . . ?
C26B C27B C28B 100.1(14) . . ?
H27C C27B H27D 109.5 . . ?
C28B C27B H27C 111.8 . . ?
C28B C27B H27D 111.8 . . ?
O1B C28B C27B 109.4(14) . . ?
O1B C28B H28C 109.8 . . ?
O1B C28B H28D 109.8 . . ?
C27B C28B H28C 109.8 . . ?
C27B C28B H28D 109.8 . . ?
H28C C28B H28D 108.3 . . ?
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 2.4084(6) . ?
Ru1 Cl2 2.4183(7) . ?
Ru1 C1 2.032(2) . ?
Ru1 C15 2.214(3) . ?
Ru1 C16 2.170(3) . ?
Ru1 C17 2.192(3) . ?
Ru1 C18 2.226(3) . ?
Ru1 C19 2.262(3) . ?
Ru1 C20 2.233(3) . ?
Se1 C1 1.875(3) . ?
Se1 C3 1.872(3) . ?
N1 C1 1.338(3) . ?
N1 C2 1.417(3) . ?
N1 C8 1.469(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.513(3) . ?
C9 C10 1.384(4) . ?
C9 C14 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C15 C20 1.443(4) . ?
C15 C21 1.504(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.430(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(4) . ?
C18 C19 1.427(4) . ?
C18 C24 1.508(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.503(4) . ?
C21 C23 1.539(4) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1A C25A 1.435(5) . ?
O1A C28A 1.408(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.501(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.489(8) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.484(8) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O1B C25B 1.442(10) . ?
O1B C28B 1.434(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.550(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.534(10) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.537(10) . ?
C28B H28C 0.9900 . ?
C28B H28D 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 C15 C16 C17 55.1(2) . . . . ?
Ru1 C15 C20 C19 -54.2(2) . . . . ?
Ru1 C15 C21 C22 83.5(3) . . . . ?
Ru1 C15 C21 C23 -152.6(3) . . . . ?
Ru1 C16 C17 C18 54.6(2) . . . . ?
Ru1 C17 C18 C19 56.5(2) . . . . ?
Ru1 C17 C18 C24 -124.2(2) . . . . ?
Ru1 C18 C19 C20 51.8(2) . . . . ?
Ru1 C19 C20 C15 52.9(2) . . . . ?
Se1 C3 C4 C5 175.9(2) . . . . ?
N1 C2 C3 Se1 3.4(3) . . . . ?
N1 C2 C3 C4 -179.6(2) . . . . ?
N1 C2 C7 C6 -179.9(2) . . . . ?
N1 C8 C9 C10 159.4(2) . . . . ?
N1 C8 C9 C14 -23.1(4) . . . . ?
C1 Se1 C3 C2 -3.4(2) . . . . ?
C1 Se1 C3 C4 179.9(3) . . . . ?
C1 N1 C2 C3 -1.3(3) . . . . ?
C1 N1 C2 C7 177.8(2) . . . . ?
C1 N1 C8 C9 115.2(3) . . . . ?
C2 N1 C1 Ru1 174.97(18) . . . . ?
C2 N1 C1 Se1 -1.5(3) . . . . ?
C2 N1 C8 C9 -67.8(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 Se1 C1 Ru1 -174.25(15) . . . . ?
C3 Se1 C1 N1 2.72(18) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C7 C2 C3 Se1 -175.7(2) . . . . ?
C7 C2 C3 C4 1.3(4) . . . . ?
C8 N1 C1 Ru1 -8.0(4) . . . . ?
C8 N1 C1 Se1 175.53(17) . . . . ?
C8 N1 C2 C3 -178.4(2) . . . . ?
C8 N1 C2 C7 0.6(4) . . . . ?
C8 C9 C10 C11 177.5(3) . . . . ?
C8 C9 C14 C13 -176.6(2) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C9 C14 C13 1.0(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C9 -1.3(4) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C15 C16 C17 Ru1 -55.7(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C15 C20 Ru1 54.7(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C15 C21 C22 -8.2(4) . . . . ?
C16 C15 C21 C23 115.7(3) . . . . ?
C16 C17 C18 Ru1 -53.3(2) . . . . ?
C16 C17 C18 C19 3.2(4) . . . . ?
C16 C17 C18 C24 -177.6(2) . . . . ?
C17 C18 C19 Ru1 -55.1(2) . . . . ?
C17 C18 C19 C20 -3.3(4) . . . . ?
C18 C19 C20 Ru1 -51.4(2) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C20 C15 C16 Ru1 -55.8(2) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C20 C15 C21 C22 173.2(3) . . . . ?
C20 C15 C21 C23 -62.8(4) . . . . ?
C21 C15 C16 Ru1 125.6(3) . . . . ?
C21 C15 C16 C17 -179.3(2) . . . . ?
C21 C15 C20 Ru1 -126.6(2) . . . . ?
C21 C15 C20 C19 179.2(2) . . . . ?
C24 C18 C19 Ru1 125.6(2) . . . . ?
C24 C18 C19 C20 177.4(2) . . . . ?
O1A C25A C26A C27A -23.7(6) . . . . ?
C25A O1A C28A C27A 5.8(7) . . . . ?
C25A C26A C27A C28A 26.8(7) . . . . ?
C26A C27A C28A O1A -21.0(8) . . . . ?
C28A O1A C25A C26A 11.5(6) . . . . ?
O1B C25B C26B C27B -63(2) . . . . ?
C25B O1B C28B C27B -34(3) . . . . ?
C25B C26B C27B C28B 38(3) . . . . ?
C26B C27B C28B O1B -5(3) . . . . ?
C28B O1B C25B C26B 60(2) . . . . ?
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
-0.0000 -0.0000 1.0000 -0.0215 0.0009 0.1068
0.0000 0.0000 -1.0000 0.0215 -0.0009 -0.1068
1.0000 -1.0000 0.0000 -0.1850 0.0312 -0.0547
-1.0000 1.0000 -0.0000 0.1850 -0.0312 0.0547
1.0000 -0.0000 0.0000 -0.1275 -0.1101 0.0198
2.0000 -0.0000 -1.0000 -0.2336 -0.2212 -0.0672
0.0000 2.0000 -1.0000 0.1364 -0.2835 0.0422
0.0000 1.0000 -0.0000 0.0575 -0.1413 0.0745
-0.0000 -1.0000 0.0000 -0.0575 0.1413 -0.0745
