#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:58:47 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296578 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/67/7716796.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_7716796
loop_
_publ_author_name
'Hacker, Ryan M.'
'Grimard, Daniela M.'
'Morgan, Katie A.'
'Saleh, Eaman'
'Wrublik, Morgan M.'
'Meiss, Cade J.'
'Kant, Caitlyn C.'
'Jones, Marjorie A.'
'Brennessel, William W.'
'Webb, Michael I.'
_publ_section_title
;
 Ru(II)-arene azole complexes as anti-amyloid-β agents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18845
_journal_page_last               18855
_journal_paper_doi               10.1039/d4dt01740d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H18 Cl2 N2 O Ru'
_chemical_formula_sum            'C13 H18 Cl2 N2 O Ru'
_chemical_formula_weight         390.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4651(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.84141(5)
_cell_length_b                   8.20452(6)
_cell_length_c                   18.14037(10)
_cell_measurement_reflns_used    12718
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9760
_cell_measurement_theta_min      4.8900
_cell_volume                     1455.412(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00-150.00   74
  2  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -90.00   74
  3  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -60.00   74
  4  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00   74
  5  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00  60.00   74
  6  ω    -88.00 -21.00   0.50    0.09    --  -91.75 129.00 -53.00  134
  7  ω    -89.00 -15.00   0.50    0.05    --  -47.28 129.00 -53.00  148
  8  ω   -155.00 -63.00   0.50    0.09    --  -91.75-141.00  61.00  184
  9  ω   -119.00 -63.00   0.50    0.05    --  -47.28-141.00  61.00  112
 10  ω   -118.00 -71.00   0.50    0.05    --  -47.28-129.00-126.00   94
 11  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00 -60.00   82
 12  ω     43.00  69.00   0.50    0.09    --  113.25 -61.00   0.00   52
 13  ω     42.00  67.00   0.50    0.09    --  113.25 -61.00  30.00   50
 14  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00 -90.00   82
 15  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00-120.00   82
 16  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00-150.00   82
 17  ω     47.00 106.00   0.50    0.09    --  113.25 -94.00-180.00  118
 18  ω     43.00 114.00   0.50    0.09    --  113.25-129.00-126.00  142
 19  ω     37.00  96.00   0.50    0.05    --   47.28-129.00-126.00  118
 20  ω     44.00 111.00   0.50    0.09    --  113.25-125.00-180.00  134
 21  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00-150.00  128
 22  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00 -90.00  128
 23  ω     44.00 111.00   0.50    0.09    --  113.25-125.00   0.00  134
 24  ω     43.00 123.00   0.50    0.09    --  113.25-141.00  61.00  160
 25  ω     43.00 104.00   0.50    0.05    --   47.28-141.00  61.00  122
 26  ω     66.00 146.00   0.50    0.09    --  113.25   0.00  60.00  160
 27  ω     84.00 173.00   0.50    0.09    --  113.25 141.00 118.00  178
 28  ω     95.00 178.00   0.50    0.09    --  113.25 125.00  30.00  166
 29  ω     93.00 178.00   0.50    0.09    --  113.25 129.00 -53.00  170
 30  ω     95.00 178.00   0.50    0.09    --  113.25 125.00 -90.00  166
 31  ω     41.00 178.00   0.50    0.09    --  113.25   0.00 -60.00  274
;
_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      -0.0194338000
_diffrn_orient_matrix_UB_12      0.0004810000
_diffrn_orient_matrix_UB_13      0.0830946000
_diffrn_orient_matrix_UB_21      -0.0068302000
_diffrn_orient_matrix_UB_22      -0.1875813000
_diffrn_orient_matrix_UB_23      -0.0006399000
_diffrn_orient_matrix_UB_31      0.1561890000
_diffrn_orient_matrix_UB_32      -0.0081635000
_diffrn_orient_matrix_UB_33      0.0200023000
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18727
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.230
_diffrn_reflns_theta_min         4.896
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0232
_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)+(0.0229P)²+2.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3042
_reflns_number_total             3119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01740d2.cif
_cod_data_source_block           genmw04
_cod_depositor_comments
'Adding full bibliography for 7716796--7716798.cif.'
_cod_original_cell_volume        1455.411(15)
_cod_database_code               7716796
_shelx_shelxl_version_number     2019/3
_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   0.596
_shelx_estimated_absorpt_t_min   0.214
_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
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_olex2_submission_original_sample_id genmw04
_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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.50119(2) 0.66172(2) 0.36533(2) 0.01002(6) Uani 1 1 d . . . . .
Cl1 Cl 0.73104(5) 0.55777(7) 0.38659(3) 0.01626(12) Uani 1 1 d . . . . .
Cl2 Cl 0.43064(5) 0.38311(7) 0.33812(3) 0.01606(11) Uani 1 1 d . . . . .
O1 O 0.59000(18) 0.7292(2) 0.14028(9) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.5235(2) 0.6725(3) 0.25027(10) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.7525(2) 0.7603(4) 0.24018(13) 0.0275(5) Uani 1 1 d . . . . .
H2A H 0.779(3) 0.735(4) 0.284(2) 0.023(8) Uiso 1 1 d . . . . .
H2B H 0.807(4) 0.803(5) 0.211(2) 0.039(10) Uiso 1 1 d . . . . .
C1 C 0.3052(2) 0.7137(3) 0.40756(12) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.3321(2) 0.8337(3) 0.35519(13) 0.0136(4) Uani 1 1 d . . . . .
H2 H 0.265582 0.857096 0.314450 0.016 Uiso 1 1 calc R U . . .
C3 C 0.4591(2) 0.9200(3) 0.36336(13) 0.0148(4) Uani 1 1 d . . . . .
H3 H 0.475861 0.999866 0.327565 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5602(2) 0.8894(3) 0.42321(13) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.5315(2) 0.7681(3) 0.47616(12) 0.0137(4) Uani 1 1 d . . . . .
H5 H 0.598067 0.744392 0.516826 0.016 Uiso 1 1 calc R U . . .
C6 C 0.4067(2) 0.6839(3) 0.46888(12) 0.0128(4) Uani 1 1 d . . . . .
H6 H 0.389307 0.605685 0.505293 0.015 Uiso 1 1 calc R U . . .
C7 C 0.1726(2) 0.6189(3) 0.40340(12) 0.0140(4) Uani 1 1 d . . . . .
H7 H 0.194271 0.506872 0.423081 0.017 Uiso 1 1 calc R U . . .
C8 C 0.0992(2) 0.6017(3) 0.32543(13) 0.0189(5) Uani 1 1 d . . . . .
H8A H 0.074882 0.709941 0.305272 0.028 Uiso 1 1 calc R U . . .
H8B H 0.015920 0.536872 0.327074 0.028 Uiso 1 1 calc R U . . .
H8C H 0.159428 0.547089 0.293688 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0810(2) 0.7025(4) 0.45550(14) 0.0209(5) Uani 1 1 d . . . . .
H9A H 0.129048 0.707018 0.505794 0.031 Uiso 1 1 calc R U . . .
H9B H -0.003960 0.640348 0.456045 0.031 Uiso 1 1 calc R U . . .
H9C H 0.059420 0.813431 0.437842 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6970(3) 0.9728(4) 0.42856(16) 0.0241(5) Uani 1 1 d . . . . .
H10A H 0.769832 0.890908 0.435350 0.036 Uiso 1 1 calc R U . . .
H10B H 0.705598 1.047608 0.470934 0.036 Uiso 1 1 calc R U . . .
H10C H 0.704704 1.034161 0.382871 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6248(2) 0.7205(3) 0.21417(13) 0.0159(5) Uani 1 1 d . . . . .
C12 C 0.4533(3) 0.6833(3) 0.12912(14) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.398159 0.677673 0.082722 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4135(3) 0.6484(3) 0.19522(13) 0.0193(5) Uani 1 1 d . . . . .
H13 H 0.324702 0.612949 0.203658 0.023 Uiso 1 1 calc R U . . .
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'
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'
Cl Cl 0.3639 0.7018 '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_
_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 86.62(2) . . ?
N1 Ru1 Cl1 88.44(6) . . ?
N1 Ru1 Cl2 84.15(6) . . ?
N1 Ru1 C1 121.78(8) . . ?
N1 Ru1 C2 93.03(8) . . ?
N1 Ru1 C3 89.07(8) . . ?
N1 Ru1 C4 112.61(8) . . ?
N1 Ru1 C5 150.47(9) . . ?
N1 Ru1 C6 159.65(8) . . ?
C1 Ru1 Cl1 149.24(6) . . ?
C1 Ru1 Cl2 90.67(6) . . ?
C2 Ru1 Cl1 160.05(7) . . ?
C2 Ru1 Cl2 113.33(6) . . ?
C2 Ru1 C1 37.75(9) . . ?
C2 Ru1 C4 69.26(9) . . ?
C2 Ru1 C5 80.92(9) . . ?
C2 Ru1 C6 67.96(8) . . ?
C3 Ru1 Cl1 121.69(6) . . ?
C3 Ru1 Cl2 150.75(6) . . ?
C3 Ru1 C1 68.94(9) . . ?
C3 Ru1 C2 38.54(9) . . ?
C3 Ru1 C4 37.84(9) . . ?
C3 Ru1 C5 68.19(9) . . ?
C3 Ru1 C6 80.45(9) . . ?
C4 Ru1 Cl1 91.82(6) . . ?
C4 Ru1 Cl2 163.14(7) . . ?
C4 Ru1 C1 82.12(9) . . ?
C4 Ru1 C6 68.54(9) . . ?
C5 Ru1 Cl1 88.03(6) . . ?
C5 Ru1 Cl2 124.86(7) . . ?
C5 Ru1 C1 68.59(8) . . ?
C5 Ru1 C4 38.29(9) . . ?
C5 Ru1 C6 37.38(8) . . ?
C6 Ru1 Cl1 111.91(6) . . ?
C6 Ru1 Cl2 96.50(6) . . ?
C6 Ru1 C1 38.01(8) . . ?
C11 O1 C12 105.32(18) . . ?
C11 N1 Ru1 132.11(16) . . ?
C11 N1 C13 104.8(2) . . ?
C13 N1 Ru1 122.47(16) . . ?
H2A N2 H2B 122(3) . . ?
C11 N2 H2A 117(2) . . ?
C11 N2 H2B 120(2) . . ?
C2 C1 Ru1 70.29(12) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 C7 123.4(2) . . ?
C6 C1 Ru1 70.98(12) . . ?
C6 C1 C7 118.2(2) . . ?
C7 C1 Ru1 131.96(16) . . ?
Ru1 C2 H2 130.6 . . ?
C1 C2 Ru1 71.97(13) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(2) . . ?
C3 C2 Ru1 70.15(13) . . ?
C3 C2 H2 119.9 . . ?
Ru1 C3 H3 129.9 . . ?
C2 C3 Ru1 71.32(13) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 Ru1 72.26(14) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 Ru1 69.90(13) . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C10 121.2(2) . . ?
C5 C4 Ru1 70.56(13) . . ?
C5 C4 C10 121.0(2) . . ?
C10 C4 Ru1 127.34(17) . . ?
Ru1 C5 H5 130.1 . . ?
C4 C5 Ru1 71.16(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 Ru1 71.86(12) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
Ru1 C6 H6 131.7 . . ?
C1 C6 Ru1 71.01(12) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 Ru1 70.76(12) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7 107.9 . . ?
C1 C7 C8 114.24(19) . . ?
C1 C7 C9 107.55(19) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 111.26(19) . . ?
C9 C7 H7 107.9 . . ?
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 O1 112.9(2) . . ?
N1 C11 N2 129.4(2) . . ?
N2 C11 O1 117.6(2) . . ?
O1 C12 H12 126.1 . . ?
C13 C12 O1 107.7(2) . . ?
C13 C12 H12 126.1 . . ?
N1 C13 H13 125.4 . . ?
C12 C13 N1 109.2(2) . . ?
C12 C13 H13 125.4 . . ?
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
Ru1 Cl1 2.4076(5) . ?
Ru1 Cl2 2.4236(6) . ?
Ru1 N1 2.1252(19) . ?
Ru1 C1 2.196(2) . ?
Ru1 C2 2.174(2) . ?
Ru1 C3 2.158(2) . ?
Ru1 C4 2.189(2) . ?
Ru1 C5 2.181(2) . ?
Ru1 C6 2.195(2) . ?
O1 C11 1.347(3) . ?
O1 C12 1.389(3) . ?
N1 C11 1.313(3) . ?
N1 C13 1.402(3) . ?
N2 H2A 0.83(4) . ?
N2 H2B 0.87(4) . ?
N2 C11 1.332(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.430(3) . ?
C1 C7 1.514(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(3) . ?
C4 C5 1.433(3) . ?
C4 C10 1.503(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.521(3) . ?
C7 C9 1.539(3) . ?
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 . ?
C12 H12 0.9500 . ?
C12 C13 1.334(4) . ?
C13 H13 0.9500 . ?
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
N2 H2A Cl1 0.83(4) 2.45(4) 3.160(2) 144(3) . yes
N2 H2B Cl1 0.87(4) 2.73(4) 3.370(3) 131(3) 2_655 yes
N2 H2B Cl2 0.87(4) 2.90(4) 3.709(2) 155(3) 2_655 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 O1 -171.15(16) . . . . ?
Ru1 N1 C11 N2 8.8(4) . . . . ?
Ru1 N1 C13 C12 171.88(18) . . . . ?
Ru1 C1 C2 C3 -52.96(19) . . . . ?
Ru1 C1 C6 C5 52.1(2) . . . . ?
Ru1 C1 C7 C8 -66.2(3) . . . . ?
Ru1 C1 C7 C9 169.74(17) . . . . ?
Ru1 C2 C3 C4 -54.1(2) . . . . ?
Ru1 C3 C4 C5 -53.69(19) . . . . ?
Ru1 C3 C4 C10 122.2(2) . . . . ?
Ru1 C4 C5 C6 -53.9(2) . . . . ?
Ru1 C5 C6 C1 -52.21(19) . . . . ?
O1 C12 C13 N1 0.4(3) . . . . ?
C1 C2 C3 Ru1 53.80(19) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 Ru1 -53.73(18) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C7 C8 26.6(3) . . . . ?
C2 C1 C7 C9 -97.5(3) . . . . ?
C2 C3 C4 Ru1 53.7(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C10 175.9(2) . . . . ?
C3 C4 C5 Ru1 53.37(19) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 Ru1 53.56(19) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C6 C1 C2 Ru1 54.07(18) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C6 C1 C7 C8 -155.4(2) . . . . ?
C6 C1 C7 C9 80.6(3) . . . . ?
C7 C1 C2 Ru1 -127.9(2) . . . . ?
C7 C1 C2 C3 179.1(2) . . . . ?
C7 C1 C6 Ru1 128.1(2) . . . . ?
C7 C1 C6 C5 -179.8(2) . . . . ?
C10 C4 C5 Ru1 -122.6(2) . . . . ?
C10 C4 C5 C6 -176.4(2) . . . . ?
C11 O1 C12 C13 -0.6(3) . . . . ?
C11 N1 C13 C12 -0.2(3) . . . . ?
C12 O1 C11 N1 0.5(3) . . . . ?
C12 O1 C11 N2 -179.5(2) . . . . ?
C13 N1 C11 O1 -0.2(3) . . . . ?
C13 N1 C11 N2 179.8(3) . . . . ?
