#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:39:33 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304842 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251729.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_7251729
loop_
_publ_author_name
'Hacker, Ryan M.'
'Smith, Jacob J.'
'Platt, David C.'
'Loughlin, Maria I.'
'Grabowski, Emma N.'
'Brennessel, William W.'
'Jones, Marjorie A.'
'Webb, Michael I.'
_publ_section_title
;
 A Ru(ii)-arene complex with promising anti-Aβ activity.
;
_journal_issue                   8
_journal_name_full               'RSC advances'
_journal_page_first              7056
_journal_page_last               7065
_journal_paper_doi               10.1039/d5ra08313c
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C22 H24 Cl N4 Ru, F6 P, 2.098(H2 O)'
_chemical_formula_sum            'C22 H28.19 Cl F6 N4 O2.1 P Ru'
_chemical_formula_weight         663.77
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-23
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-09-19 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.4700(10)
_cell_angle_beta                 93.5520(10)
_cell_angle_gamma                95.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.09210(10)
_cell_length_b                   12.31010(10)
_cell_length_c                   15.07760(10)
_cell_measurement_reflns_used    28899
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.7540
_cell_measurement_theta_min      3.0190
_cell_volume                     1268.51(2)
_computing_cell_refinement       'CrysAlisPro 1.171.44.114a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.114a 64-bit (release 13-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.114a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.05    --   47.40  77.00-150.00  190
  2  ω     25.00 120.00   0.50    0.05    --   47.40  77.00 -90.00  190
  3  ω     25.00 120.00   0.50    0.05    --   47.40  77.00   0.00  190
  4  ω     25.00 120.00   0.50    0.05    --   47.40  77.00  30.00  190
  5  ω     33.00 120.00   0.50    0.05    --   47.40  57.00   0.00  174
  6  ω     35.00 120.00   0.50    0.05    --   47.40  38.00-180.00  170
  7  ω     33.00 120.00   0.50    0.05    --   47.40  57.00-120.00  174
  8  ω     25.00 120.00   0.50    0.05    --   47.40  77.00  90.00  190
  9  ω     25.00 120.00   0.50    0.05    --   47.40  77.00 150.00  190
 10  ω     33.00 120.00   0.50    0.05    --   47.40  57.00 120.00  174
 11  ω     95.00 178.00   0.50    0.09    --  113.25 125.00  90.00  166
 12  ω     95.00 178.00   0.50    0.09    --  113.25 125.00 120.00  166
 13  ω    101.00 178.00   0.50    0.09    --  113.25  88.00 173.00  154
 14  ω     97.00 178.00   0.50    0.09    --  113.25  61.00  60.00  162
 15  ω     97.00 178.00   0.50    0.09    --  113.25  61.00-120.00  162
 16  ω     97.00 178.00   0.50    0.09    --  113.25  61.00-120.00  162
 17  ω    101.00 178.00   0.50    0.09    --  113.25  45.00-150.00  154
 18  ω    101.00 178.00   0.50    0.09    --  113.25  30.00-120.00  154
 19  ω    101.00 178.00   0.50    0.09    --  113.25  45.00 -90.00  154
 20  ω    100.00 178.00   0.50    0.09    --  113.25  15.00-180.00  156
 21  ω    101.00 178.00   0.50    0.09    --  113.25  30.00 -30.00  154
 22  ω    101.00 178.00   0.50    0.09    --  113.25  30.00  30.00  154
 23  ω    100.00 178.00   0.50    0.09    --  113.25  15.00 150.00  156
 24  ω     42.00 141.00   0.50    0.09    --  113.25 -88.00  56.00  198
 25  ω     42.00 111.00   0.50    0.09    --  113.25-125.00  90.00  138
 26  ω     42.00 111.00   0.50    0.09    --  113.25-125.00  90.00  138
 27  ω     42.00 111.00   0.50    0.09    --  113.25-125.00   0.00  138
 28  ω     42.00 111.00   0.50    0.09    --  113.25-125.00   0.00  138
 29  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00  60.00  128
 30  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00 -30.00  128
 31  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00  30.00  128
 32  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00 -60.00  128
 33  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00 -60.00  128
 34  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00-120.00  128
 35  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00-150.00  128
 36  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00-180.00  128
 37  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00-180.00   84
 38  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00-150.00   84
 39  ω     42.00 136.00   0.50    0.09    --  113.25 -77.00  90.00  188
 40  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00 150.00   84
 41  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00  90.00   84
 42  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00 120.00   84
 43  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00  60.00   84
 44  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00 -30.00   84
 45  ω     42.00  84.00   0.50    0.09    --  113.25 -61.00 -90.00   84
 46  ω     34.00  95.00   0.50    0.05    --   47.40-125.00-180.00  122
 47  ω    -21.00  75.00   0.50    0.05    --   47.40 -88.00  56.00  192
 48  ω    -21.00  75.00   0.50    0.05    --   47.40 -88.00  56.00  192
 49  ω   -163.00 -69.00   0.50    0.09    --  -91.75 -77.00-180.00  188
 50  ω   -163.00 -69.00   0.50    0.09    --  -91.75 -76.00 -52.92  188
 51  ω   -163.00 -69.00   0.50    0.09    --  -91.75 -77.00   0.00  188
 52  ω   -163.00 -70.00   0.50    0.09    --  -91.75 -75.00 101.43  186
 53  ω   -163.00 -79.00   0.50    0.09    --  -91.75 -88.00  56.00  168
 54  ω   -163.00 -83.00   0.50    0.09    --  -91.75 -94.00 150.00  160
 55  ω   -163.00 -83.00   0.50    0.09    --  -91.75 -94.00 150.00  160
 56  ω   -119.00 -73.00   0.50    0.05    --  -47.40-125.00-150.00   92
 57  ω   -119.00 -73.00   0.50    0.05    --  -47.40-125.00-180.00   92
 58  ω     -9.00  28.00   0.50    0.05    --  -47.40  19.00  60.00   74
 59  ω    -30.00  26.00   0.50    0.05    --  -47.40  38.00  30.00  112
 60  ω    -61.00 -19.00   0.50    0.09    --  -91.75  61.00 -60.00   84
 61  ω    -30.00  26.00   0.50    0.05    --  -47.40  38.00 -90.00  112
 62  ω    -54.00  25.00   0.50    0.05    --  -47.40  57.00 150.00  158
 63  ω    -75.00  25.00   0.50    0.05    --  -47.40  88.00 173.00  200
 64  ω    -75.00  25.00   0.50    0.05    --  -47.40  88.00 173.00  200
 65  ω   -119.00 -19.00   0.50    0.09    --  -91.75  88.00 173.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1935380000
_diffrn_orient_matrix_UB_12      -0.0141156000
_diffrn_orient_matrix_UB_13      -0.0396478000
_diffrn_orient_matrix_UB_21      0.0745489000
_diffrn_orient_matrix_UB_22      -0.0356830000
_diffrn_orient_matrix_UB_23      0.0858031000
_diffrn_orient_matrix_UB_31      -0.0709862000
_diffrn_orient_matrix_UB_32      -0.1238055000
_diffrn_orient_matrix_UB_33      -0.0468171000
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.114
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.114a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00121(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_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)+(0.0254P)²+2.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5328
_reflns_number_total             5429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra08313c2.cif
_cod_data_source_block           genmw18
_cod_original_formula_sum        'C22 H28.19 Cl F6 N4 O2.10 P Ru'
_cod_database_code               7251729
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C22H28ClF6N4O2PRu
_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   0.823
_shelx_estimated_absorpt_t_min   0.367
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name GENMW18.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O3)=Sof(H3C)=Sof(H3D)=FVAR(1)
3.a Free rotating group:
 O3(H3C,H3D)
3.b Ternary CH refined with riding coordinates:
 C7(H7)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_olex2_submission_original_sample_id genmw18
_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.796
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 0.85045(2) 0.77780(2) 0.78052(2) 0.01241(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54225(8) 0.80781(5) 0.71494(4) 0.01647(12) Uani 1 1 d . . . . .
N1 N 0.9486(3) 0.79077(16) 0.65491(13) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.7804(3) 0.61422(16) 0.69840(13) 0.0135(4) Uani 1 1 d . . . . .
N3 N 1.0598(3) 0.8018(2) 0.38792(15) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.5838(3) 0.31380(18) 0.50683(15) 0.0165(4) Uani 1 1 d . . . . .
C1 C 1.0272(3) 0.7282(2) 0.88623(15) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.8420(4) 0.7418(2) 0.91663(15) 0.0173(5) Uani 1 1 d . . . . .
H2 H 0.773922 0.682756 0.936795 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7592(4) 0.8404(2) 0.91718(16) 0.0201(5) Uani 1 1 d . . . . .
H3 H 0.633895 0.845582 0.935307 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8586(4) 0.9336(2) 0.89114(16) 0.0212(5) Uani 1 1 d . . . . .
C5 C 1.0426(4) 0.9217(2) 0.86370(16) 0.0196(5) Uani 1 1 d . . . . .
H5 H 1.113504 0.982955 0.847657 0.024 Uiso 1 1 calc R U . . .
C6 C 1.1259(3) 0.8197(2) 0.85930(16) 0.0171(5) Uani 1 1 d . . . . .
H6 H 1.248603 0.813161 0.838116 0.021 Uiso 1 1 calc R U . . .
C7 C 1.1096(4) 0.6197(2) 0.88569(17) 0.0192(5) Uani 1 1 d . . . . .
H7 H 1.003036 0.556980 0.867778 0.023 Uiso 1 1 calc R U . . .
C8 C 1.2581(5) 0.5954(2) 0.8178(2) 0.0318(6) Uani 1 1 d . . . . .
H8A H 1.206859 0.601728 0.757576 0.048 Uiso 1 1 calc R U . . .
H8B H 1.291103 0.519002 0.813334 0.048 Uiso 1 1 calc R U . . .
H8C H 1.372159 0.649630 0.838603 0.048 Uiso 1 1 calc R U . . .
C9 C 1.1894(5) 0.6233(3) 0.9831(2) 0.0371(7) Uani 1 1 d . . . . .
H9A H 1.295333 0.683760 1.002255 0.056 Uiso 1 1 calc R U . . .
H9B H 1.234796 0.551154 0.984639 0.056 Uiso 1 1 calc R U . . .
H9C H 1.089225 0.637404 1.024844 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7636(5) 1.0368(2) 0.88886(19) 0.0305(6) Uani 1 1 d . . . . .
H10A H 0.831753 1.079902 0.851209 0.046 Uiso 1 1 calc R U . . .
H10B H 0.765425 1.083403 0.951271 0.046 Uiso 1 1 calc R U . . .
H10C H 0.631534 1.014251 0.862629 0.046 Uiso 1 1 calc R U . . .
C11 C 1.0452(3) 0.8807(2) 0.63561(16) 0.0159(5) Uani 1 1 d . . . . .
H11 H 1.087385 0.944262 0.684591 0.019 Uiso 1 1 calc R U . . .
C12 C 1.0863(3) 0.8857(2) 0.54824(16) 0.0168(5) Uani 1 1 d . . . . .
H12 H 1.157127 0.951319 0.538935 0.020 Uiso 1 1 calc R U . . .
C13 C 1.0252(3) 0.7955(2) 0.47324(16) 0.0148(4) Uani 1 1 d . . . . .
C14 C 0.9242(3) 0.69797(19) 0.49210(16) 0.0133(4) Uani 1 1 d . . . . .
C15 C 0.8560(3) 0.59728(19) 0.42339(15) 0.0140(4) Uani 1 1 d . . . . .
H15 H 0.873682 0.594562 0.360994 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7666(3) 0.50557(19) 0.44607(16) 0.0142(4) Uani 1 1 d . . . . .
H16 H 0.722269 0.440233 0.399126 0.017 Uiso 1 1 calc R U . . .
C17 C 0.7379(3) 0.50568(19) 0.53914(15) 0.0128(4) Uani 1 1 d . . . . .
C18 C 0.6507(3) 0.41026(19) 0.56718(16) 0.0141(4) Uani 1 1 d . . . . .
C19 C 0.6382(3) 0.4218(2) 0.66120(16) 0.0158(5) Uani 1 1 d . . . . .
H19 H 0.586421 0.359636 0.682887 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7010(3) 0.5233(2) 0.72268(16) 0.0152(4) Uani 1 1 d . . . . .
H20 H 0.686875 0.528801 0.785763 0.018 Uiso 1 1 calc R U . . .
C21 C 0.7995(3) 0.60392(19) 0.60706(15) 0.0124(4) Uani 1 1 d . . . . .
C22 C 0.8929(3) 0.70020(19) 0.58350(15) 0.0122(4) Uani 1 1 d . . . . .
P1 P 0.32796(11) 0.23578(6) 0.82884(5) 0.02644(16) Uani 1 1 d . . . . .
F1 F 0.3826(3) 0.16971(17) 0.90366(13) 0.0461(5) Uani 1 1 d . . . . .
F2 F 0.2736(3) 0.29896(17) 0.75019(13) 0.0430(5) Uani 1 1 d . . . . .
F3 F 0.5409(3) 0.2444(2) 0.80313(15) 0.0496(5) Uani 1 1 d . . . . .
F4 F 0.2796(4) 0.11904(17) 0.75327(14) 0.0630(7) Uani 1 1 d . . . . .
F5 F 0.1121(3) 0.2242(2) 0.85272(19) 0.0667(7) Uani 1 1 d . . . . .
F6 F 0.3682(4) 0.35088(17) 0.90286(14) 0.0561(6) Uani 1 1 d . . . . .
O1 O 0.3952(3) 0.13033(16) 0.57195(13) 0.0209(4) Uani 1 1 d . . . . .
O2 O 0.6611(3) -0.00211(16) 0.61059(14) 0.0217(4) Uani 1 1 d . . . . .
O3 O -0.088(3) 0.3458(15) 0.7886(12) 0.019(6) Uani 0.098(7) 1 d G . P . .
H3C H 0.012472 0.313011 0.797534 0.029 Uiso 0.098(7) 1 d G U P . .
H3D H -0.067095 0.372324 0.740941 0.029 Uiso 0.098(7) 1 d G U P . .
H3A H 1.122(5) 0.856(3) 0.381(2) 0.026(9) Uiso 1 1 d . . . . .
H4A H 0.579(5) 0.303(3) 0.448(2) 0.027(9) Uiso 1 1 d . . . . .
H3B H 1.013(5) 0.747(3) 0.342(3) 0.033(9) Uiso 1 1 d . . . . .
H2A H 0.660(5) -0.042(3) 0.563(3) 0.032(10) Uiso 1 1 d . . . . .
H1A H 0.328(6) 0.154(3) 0.614(3) 0.043(11) Uiso 1 1 d . . . . .
H4B H 0.532(5) 0.263(3) 0.525(2) 0.026(9) Uiso 1 1 d . . . . .
H1B H 0.474(6) 0.090(4) 0.587(3) 0.049(12) Uiso 1 1 d . . . . .
H2B H 0.632(6) -0.036(4) 0.647(3) 0.048(12) Uiso 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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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
-1 -7 -2 0.0712
4 -4 -1 0.0491
1 6 2 0.0552
-4 5 1 0.0491
0 -1 10 0.0139
0 1 -10 0.0139
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
N1 Ru1 Cl1 85.45(6) . . ?
N1 Ru1 N2 77.08(7) . . ?
N1 Ru1 C1 122.44(8) . . ?
N1 Ru1 C2 160.22(9) . . ?
N1 Ru1 C3 155.81(9) . . ?
N1 Ru1 C4 118.64(9) . . ?
N1 Ru1 C5 95.62(9) . . ?
N1 Ru1 C6 96.50(8) . . ?
N2 Ru1 Cl1 83.46(6) . . ?
N2 Ru1 C1 95.29(8) . . ?
N2 Ru1 C2 99.47(8) . . ?
N2 Ru1 C3 125.65(9) . . ?
N2 Ru1 C4 163.06(9) . . ?
N2 Ru1 C5 155.34(9) . . ?
N2 Ru1 C6 118.36(9) . . ?
C1 Ru1 Cl1 151.21(7) . . ?
C1 Ru1 C2 37.93(9) . . ?
C1 Ru1 C4 81.67(9) . . ?
C2 Ru1 Cl1 113.73(7) . . ?
C2 Ru1 C4 67.96(9) . . ?
C3 Ru1 Cl1 88.97(7) . . ?
C3 Ru1 C1 68.36(9) . . ?
C3 Ru1 C2 37.20(9) . . ?
C3 Ru1 C4 37.87(10) . . ?
C3 Ru1 C5 67.00(10) . . ?
C4 Ru1 Cl1 91.22(7) . . ?
C5 Ru1 Cl1 119.82(7) . . ?
C5 Ru1 C1 68.50(9) . . ?
C5 Ru1 C2 79.38(9) . . ?
C5 Ru1 C4 37.04(10) . . ?
C6 Ru1 Cl1 158.03(7) . . ?
C6 Ru1 C1 37.84(9) . . ?
C6 Ru1 C2 67.69(9) . . ?
C6 Ru1 C3 80.31(10) . . ?
C6 Ru1 C4 68.58(10) . . ?
C6 Ru1 C5 38.23(9) . . ?
C11 N1 Ru1 127.45(16) . . ?
C11 N1 C22 116.96(19) . . ?
C22 N1 Ru1 115.33(15) . . ?
C20 N2 Ru1 127.94(16) . . ?
C20 N2 C21 116.91(19) . . ?
C21 N2 Ru1 114.70(15) . . ?
C13 N3 H3A 119(2) . . ?
C13 N3 H3B 119(2) . . ?
H3A N3 H3B 122(3) . . ?
C18 N4 H4A 125(2) . . ?
C18 N4 H4B 119(2) . . ?
H4A N4 H4B 115(3) . . ?
C2 C1 Ru1 71.05(13) . . ?
C2 C1 C7 119.3(2) . . ?
C6 C1 Ru1 69.95(13) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 C7 123.2(2) . . ?
C7 C1 Ru1 130.96(16) . . ?
Ru1 C2 H2 131.7 . . ?
C1 C2 Ru1 71.02(13) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 Ru1 70.86(13) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
Ru1 C3 H3 128.9 . . ?
C2 C3 Ru1 71.95(13) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 Ru1 72.40(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 Ru1 69.73(13) . . ?
C3 C4 C10 120.6(3) . . ?
C5 C4 Ru1 70.53(14) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C10 122.2(3) . . ?
C10 C4 Ru1 127.97(18) . . ?
Ru1 C5 H5 131.5 . . ?
C4 C5 Ru1 72.43(14) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 Ru1 69.88(13) . . ?
C6 C5 H5 119.2 . . ?
Ru1 C6 H6 128.5 . . ?
C1 C6 Ru1 72.21(13) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 Ru1 71.89(14) . . ?
C5 C6 H6 119.7 . . ?
C1 C7 H7 107.7 . . ?
C1 C7 C8 113.2(2) . . ?
C1 C7 C9 108.6(2) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 111.6(3) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11 118.3 . . ?
N1 C11 C12 123.4(2) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
N3 C13 C12 120.9(2) . . ?
N3 C13 C14 122.3(2) . . ?
C12 C13 C14 116.9(2) . . ?
C13 C14 C15 123.9(2) . . ?
C22 C14 C13 118.0(2) . . ?
C22 C14 C15 118.1(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 123.6(2) . . ?
C21 C17 C16 118.4(2) . . ?
C21 C17 C18 117.9(2) . . ?
N4 C18 C17 122.0(2) . . ?
N4 C18 C19 120.9(2) . . ?
C19 C18 C17 117.1(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
N2 C20 C19 123.8(2) . . ?
N2 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N2 C21 C17 123.8(2) . . ?
N2 C21 C22 115.8(2) . . ?
C17 C21 C22 120.3(2) . . ?
N1 C22 C14 123.9(2) . . ?
N1 C22 C21 115.52(19) . . ?
C14 C22 C21 120.6(2) . . ?
F1 P1 F2 177.98(12) . . ?
F1 P1 F4 90.18(12) . . ?
F1 P1 F5 89.75(13) . . ?
F3 P1 F1 90.34(11) . . ?
F3 P1 F2 88.97(11) . . ?
F3 P1 F4 90.17(14) . . ?
F3 P1 F5 178.54(15) . . ?
F4 P1 F2 87.92(12) . . ?
F5 P1 F2 90.89(13) . . ?
F5 P1 F4 88.37(15) . . ?
F6 P1 F1 90.52(11) . . ?
F6 P1 F2 91.39(11) . . ?
F6 P1 F3 91.59(14) . . ?
F6 P1 F4 178.10(16) . . ?
F6 P1 F5 89.87(15) . . ?
H1A O1 H1B 112(4) . . ?
H2A O2 H2B 110(4) . . ?
H3C O3 H3D 104.5 . . ?
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 2.4410(6) . ?
Ru1 N1 2.0925(19) . ?
Ru1 N2 2.0962(19) . ?
Ru1 C1 2.201(2) . ?
Ru1 C2 2.201(2) . ?
Ru1 C3 2.187(2) . ?
Ru1 C4 2.223(2) . ?
Ru1 C5 2.198(2) . ?
Ru1 C6 2.171(2) . ?
N1 C11 1.342(3) . ?
N1 C22 1.363(3) . ?
N2 C20 1.339(3) . ?
N2 C21 1.370(3) . ?
N3 C13 1.343(3) . ?
N3 H3A 0.80(4) . ?
N3 H3B 0.87(4) . ?
N4 C18 1.339(3) . ?
N4 H4A 0.87(4) . ?
N4 H4B 0.81(4) . ?
C1 C2 1.431(3) . ?
C1 C6 1.418(3) . ?
C1 C7 1.510(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.431(4) . ?
C4 C5 1.404(4) . ?
C4 C10 1.503(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.431(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.517(4) . ?
C7 C9 1.530(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(3) . ?
C13 C14 1.430(3) . ?
C14 C15 1.436(3) . ?
C14 C22 1.404(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.430(3) . ?
C17 C18 1.434(3) . ?
C17 C21 1.401(3) . ?
C18 C19 1.401(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(3) . ?
P1 F1 1.5879(19) . ?
P1 F2 1.6107(19) . ?
P1 F3 1.581(2) . ?
P1 F4 1.603(2) . ?
P1 F5 1.594(2) . ?
P1 F6 1.574(2) . ?
O1 H1A 0.83(4) . ?
O1 H1B 0.84(5) . ?
O2 H2A 0.77(4) . ?
O2 H2B 0.79(5) . ?
O3 H3C 0.8702 . ?
O3 H3D 0.8700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3C F2 0.87 2.03 2.749(19) 138.8 . yes
O3 H3C F5 0.87 1.70 2.473(18) 146.4 . yes
N3 H3A O2 0.80(4) 2.22(4) 2.996(3) 167(3) 2_766 yes
N4 H4A Cl1 0.87(4) 2.56(4) 3.353(2) 152(3) 2_666 yes
N3 H3B F2 0.87(4) 2.34(4) 3.009(3) 135(3) 2_666 yes
N3 H3B O3 0.87(4) 2.16(4) 2.883(18) 140(3) 2_666 yes
O2 H2A O1 0.77(4) 2.06(4) 2.817(3) 166(4) 2_656 yes
O1 H1A F2 0.83(4) 2.46(4) 3.214(3) 150(4) . yes
O1 H1A F4 0.83(4) 2.28(4) 2.932(3) 136(4) . yes
N4 H4B O1 0.81(4) 2.10(4) 2.905(3) 180(4) . yes
O1 H1B O2 0.84(5) 1.90(5) 2.736(3) 175(4) . yes
O2 H2B Cl1 0.79(5) 2.43(5) 3.184(2) 161(4) 1_545 yes
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 N1 C11 C12 -172.67(18) . . . . ?
Ru1 N1 C22 C14 171.98(17) . . . . ?
Ru1 N1 C22 C21 -8.6(3) . . . . ?
Ru1 N2 C20 C19 171.69(18) . . . . ?
Ru1 N2 C21 C17 -171.68(18) . . . . ?
Ru1 N2 C21 C22 10.0(3) . . . . ?
Ru1 C1 C2 C3 -52.2(2) . . . . ?
Ru1 C1 C6 C5 55.3(2) . . . . ?
Ru1 C1 C7 C8 65.9(3) . . . . ?
Ru1 C1 C7 C9 -169.5(2) . . . . ?
Ru1 C2 C3 C4 -54.9(2) . . . . ?
Ru1 C3 C4 C5 -53.88(19) . . . . ?
Ru1 C3 C4 C10 122.9(2) . . . . ?
Ru1 C4 C5 C6 -51.7(2) . . . . ?
Ru1 C5 C6 C1 -55.4(2) . . . . ?
N1 C11 C12 C13 1.1(4) . . . . ?
N2 C21 C22 N1 -1.0(3) . . . . ?
N2 C21 C22 C14 178.5(2) . . . . ?
N3 C13 C14 C15 2.0(4) . . . . ?
N3 C13 C14 C22 -179.2(2) . . . . ?
N4 C18 C19 C20 -177.4(2) . . . . ?
C1 C2 C3 Ru1 52.3(2) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C2 C1 C6 Ru1 -54.56(18) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C7 C8 155.5(2) . . . . ?
C2 C1 C7 C9 -79.9(3) . . . . ?
C2 C3 C4 Ru1 54.7(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C10 177.6(2) . . . . ?
C3 C4 C5 Ru1 53.49(19) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C5 C6 Ru1 52.9(2) . . . . ?
C4 C5 C6 C1 -2.5(4) . . . . ?
C6 C1 C2 Ru1 54.01(18) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C6 C1 C7 C8 -25.6(3) . . . . ?
C6 C1 C7 C9 99.0(3) . . . . ?
C7 C1 C2 Ru1 -127.0(2) . . . . ?
C7 C1 C2 C3 -179.2(2) . . . . ?
C7 C1 C6 Ru1 126.5(2) . . . . ?
C7 C1 C6 C5 -178.2(2) . . . . ?
C10 C4 C5 Ru1 -123.3(2) . . . . ?
C10 C4 C5 C6 -175.0(2) . . . . ?
C11 N1 C22 C14 -2.6(3) . . . . ?
C11 N1 C22 C21 176.8(2) . . . . ?
C11 C12 C13 N3 177.8(2) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 C15 -178.3(2) . . . . ?
C12 C13 C14 C22 0.5(3) . . . . ?
C13 C14 C15 C16 177.7(2) . . . . ?
C13 C14 C22 N1 1.8(3) . . . . ?
C13 C14 C22 C21 -177.6(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C14 C22 N1 -179.3(2) . . . . ?
C15 C14 C22 C21 1.3(3) . . . . ?
C15 C16 C17 C18 -177.7(2) . . . . ?
C15 C16 C17 C21 1.8(3) . . . . ?
C16 C17 C18 N4 -2.0(4) . . . . ?
C16 C17 C18 C19 177.9(2) . . . . ?
C16 C17 C21 N2 -179.9(2) . . . . ?
C16 C17 C21 C22 -1.6(3) . . . . ?
C17 C18 C19 C20 2.7(3) . . . . ?
C17 C21 C22 N1 -179.3(2) . . . . ?
C17 C21 C22 C14 0.1(3) . . . . ?
C18 C17 C21 N2 -0.3(3) . . . . ?
C18 C17 C21 C22 177.9(2) . . . . ?
C18 C19 C20 N2 -1.8(4) . . . . ?
C20 N2 C21 C17 1.3(3) . . . . ?
C20 N2 C21 C22 -177.1(2) . . . . ?
C21 N2 C20 C19 -0.2(3) . . . . ?
C21 C17 C18 N4 178.5(2) . . . . ?
C21 C17 C18 C19 -1.6(3) . . . . ?
C22 N1 C11 C12 1.2(3) . . . . ?
C22 C14 C15 C16 -1.2(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
-0.7549 -6.8699 -2.0353 0.0316 0.0142 0.9994
4.1308 -4.0411 -0.9441 0.8939 0.3711 0.2513
1.4595 6.4414 1.9499 0.1142 0.0463 -0.9924
-3.8662 4.7127 1.1537 -0.8605 -0.3574 -0.3630
0.0976 -0.5742 9.6071 -0.3539 0.8521 -0.3856
-0.0976 0.5742 -9.6071 0.3539 -0.8521 0.3856
