#------------------------------------------------------------------------------
#$Date: 2023-03-01 10:55:19 +0200 (Wed, 01 Mar 2023) $
#$Revision: 281196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712444.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_7712444
loop_
_publ_author_name
'Misawa-Suzuki, Tomoyo'
'Nagao, Hirotaka'
_publ_section_title
;
 Ru(IV)-Ru(IV) complexes having the doubly oxido-bridged core with a
 bridging carbonato or hydrogencarbonato ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2863
_journal_page_last               2871
_journal_paper_doi               10.1039/d2dt04080h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C29 H34 N6 O5 Ru2, 2(Cl O4), 2(O)'
_chemical_formula_sum            'C29 H34 Cl2 N6 O15 Ru2'
_chemical_formula_weight         979.66
_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
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-13 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                116.757(2)
_cell_angle_beta                 91.7440(10)
_cell_angle_gamma                98.8400(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1701(2)
_cell_length_b                   13.1905(2)
_cell_length_c                   13.4573(3)
_cell_measurement_reflns_used    11907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1200
_cell_measurement_theta_min      3.6660
_cell_volume                     1893.88(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  35.00   0.50    0.38    --  -42.55  37.00 -30.00  146
  2  ω    -31.00  25.00   0.50    0.38    --  -42.55  93.00-136.00  112
  3  ω    -30.00  35.00   0.50    0.38    --  -42.55  37.00-150.00  130
  4  ω    -24.00  35.00   0.50    0.38    --  -42.55  19.00 -60.00  118
  5  ω    -44.00 -18.00   0.50    3.00    --  -90.25  45.00  30.00   52
  6  ω    -47.00 -22.00   0.50    3.00    --  -90.25  45.00  90.00   50
  7  ω    -48.00 -23.00   0.50    3.00    --  -90.25  45.00 150.00   50
  8  ω    -48.00 -16.00   0.50    3.00    --  -90.25  45.00  60.00   64
  9  ω    -48.00 -14.00   0.50    3.00    --  -90.25  45.00 -60.00   68
 10  ω    -52.00 -26.00   0.50    3.00    --  -90.25  93.00-136.00   52
 11  ω    -76.00 -34.00   0.50    0.38    --  -42.55  93.00-136.00   84
 12  ω     68.00 104.00   0.50    0.38    --   42.55 178.00 -60.00   72
 13  ω    118.00 146.00   0.50    3.00    --  109.88  93.00-136.00   56
 14  ω    150.00 176.00   0.50    3.00    --  109.88  93.00-136.00   52
 15  ω    141.00 178.00   0.50    3.00    --  109.88  45.00 -90.00   74
 16  ω    128.00 174.00   0.50    3.00    --  109.88  45.00   0.00   92
 17  ω    120.00 178.00   0.50    3.00    --  109.88 125.00 -30.00  116
 18  ω     97.00 176.00   0.50    3.00    --  109.88 125.00  60.00  158
 19  ω    100.00 170.00   0.50    3.00    --  109.88  30.00  30.00  140
 20  ω     88.00 178.00   0.50    3.00    --  109.88  45.00 -60.00  180
 21  ω     99.00 133.00   0.50    3.00    --  109.88  45.00 -90.00   68
 22  ω     89.00 119.00   0.50    3.00    --  109.88  45.00   0.00   60
 23  ω     38.00  65.00   0.50    3.00    --  109.88 -61.00-150.00   54
 24  ω     76.00 102.00   0.50    3.00    --  109.88 -94.00-150.00   52
 25  ω     72.00  98.00   0.50    3.00    --  109.88 -77.00 -60.00   52
 26  ω     46.00 100.00   0.50    3.00    --  109.88 -94.00 -90.00  108
 27  ω     44.00  69.00   0.50    3.00    --  109.88 -94.00-150.00   50
 28  ω     36.00 104.00   0.50    3.00    --  109.88 -94.00 -30.00  136
 29  ω     77.00 104.00   0.50    3.00    --  109.88 -94.00  60.00   54
 30  ω     60.00 103.00   0.50    3.00    --  109.88 -93.00 111.00   86
 31  ω     76.00 104.00   0.50    3.00    --  109.88 -94.00 150.00   56
 32  ω     41.00  67.00   0.50    3.00    --  109.88 -94.00  60.00   52
 33  ω     44.00  89.00   0.50    3.00    --  109.88 -94.00  90.00   90
 34  ω     47.00  99.00   0.50    3.00    --  109.88 -94.00  30.00  104
 35  ω     42.00  68.00   0.50    3.00    --  109.88 -77.00  60.00   52
 36  ω     40.00  66.00   0.50    3.00    --  109.88 -61.00   0.00   52
 37  ω      9.00  68.00   0.50    0.38    --   42.55 -93.00 111.00  118
 38  ω     38.00  74.00   0.50    3.00    --  109.88 -77.00 150.00   72
 39  ω     37.00  62.00   0.50    3.00    --  109.88 -61.00 150.00   50
 40  ω     65.00 116.00   0.50    0.38    --   42.55 178.00-180.00  102
 41  ω   -136.00 -85.00   0.50    3.00    --  -90.25 -93.00 111.00  102
 42  ω   -164.00-122.00   0.50    3.00    --  -90.25 -94.00   0.00   84
 43  ω   -148.00 -90.00   0.50    3.00    --  -90.25 -94.00-150.00  116
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1164612000
_diffrn_orient_matrix_UB_12      0.0701247000
_diffrn_orient_matrix_UB_13      0.0602147000
_diffrn_orient_matrix_UB_21      -0.0265260000
_diffrn_orient_matrix_UB_22      -0.0180269000
_diffrn_orient_matrix_UB_23      0.1027739000
_diffrn_orient_matrix_UB_31      0.0485453000
_diffrn_orient_matrix_UB_32      -0.1117562000
_diffrn_orient_matrix_UB_33      -0.0496042000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21288
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.669
_diffrn_reflns_theta_min         3.699
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+1.2584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6545
_reflns_number_total             7562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04080h2.cif
_cod_data_source_block           exp_389
_cod_database_code               7712444
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C29H34N6O17Cl3Ru2
_chemical_oxdiff_usercomment     '298 K'
_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.
;
_diffrn_oxdiff_digest_frames
;
017a7dbaab7d9d4e3a2385158df93d825a03636c68c
;
_diffrn_oxdiff_digest_hkl
;
01c7df0ba54970fbb09a0fcf714c189d6906c8
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C4(H4A,H4B), C18(H18A,H18B), C15(H15A,H15B), C3(H3A,H3B), C1(H1A,H1B),
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C23(H23), C9(H9), C20(H20), C28(H28), C8(H8), C11(H11), C22(H22),
 C13(H13), C7(H7), C12(H12), C27(H27), C21(H21), C6(H6), C26(H26), C25(H25)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C)
;
_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 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.642
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 0.30933(2) 0.23078(2) 0.73142(2) 0.03589(10) Uani 1 1 d . . . . .
Ru2 Ru 0.29620(2) 0.42455(2) 0.76326(2) 0.03586(10) Uani 1 1 d . . . . .
Cl2 Cl 0.03034(13) -0.23253(11) 0.64771(14) 0.0826(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57883(13) 0.81651(13) 0.70947(13) 0.0776(4) Uani 1 1 d . . . . .
O2 O 0.2889(2) 0.2874(2) 0.6259(2) 0.0403(5) Uani 1 1 d . . . . .
O4 O 0.4649(2) 0.4598(2) 0.7715(3) 0.0457(6) Uani 1 1 d . . . . .
O1 O 0.3053(2) 0.3653(2) 0.8694(2) 0.0429(6) Uani 1 1 d . . . . .
O3 O 0.4782(2) 0.2798(2) 0.7476(2) 0.0442(6) Uani 1 1 d . . . . .
O5 O 0.6281(2) 0.4088(3) 0.7747(3) 0.0549(7) Uani 1 1 d . . . . .
N3 N 0.1403(3) 0.1628(3) 0.7141(3) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.3290(3) 0.0728(3) 0.6007(3) 0.0427(7) Uani 1 1 d . . . . .
N1 N 0.3110(3) 0.1314(3) 0.8212(3) 0.0453(7) Uani 1 1 d . . . . .
N5 N 0.3011(3) 0.5919(3) 0.8912(3) 0.0427(7) Uani 1 1 d . . . . .
N4 N 0.2675(3) 0.5086(3) 0.6631(3) 0.0420(7) Uani 1 1 d . . . . .
N6 N 0.1245(3) 0.4132(3) 0.7641(3) 0.0440(7) Uani 1 1 d . . . . .
C29 C 0.5256(3) 0.3836(3) 0.7654(3) 0.0411(8) Uani 1 1 d . . . . .
C5 C 0.3268(3) -0.0152(3) 0.6251(4) 0.0470(9) Uani 1 1 d . . . . .
C14 C 0.0636(3) 0.1493(3) 0.6328(3) 0.0458(8) Uani 1 1 d . . . . .
H14 H 0.085626 0.171598 0.578882 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3102(4) 0.6208(4) 1.0020(4) 0.0494(9) Uani 1 1 d . . . . .
H23 H 0.324636 0.566628 1.024660 0.059 Uiso 1 1 calc R . . . .
C9 C 0.3479(3) 0.0581(4) 0.4973(4) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.350603 0.120069 0.481449 0.058 Uiso 1 1 calc R . . . .
C10 C 0.1103(3) 0.1284(3) 0.7911(4) 0.0472(9) Uani 1 1 d . . . . .
C20 C 0.2651(4) 0.7780(4) 0.9349(5) 0.0618(12) Uani 1 1 d . . . . .
H20 H 0.248720 0.830541 0.910809 0.074 Uiso 1 1 calc R . . . .
C4 C 0.2042(3) 0.1442(4) 0.8756(4) 0.0491(9) Uani 1 1 d . . . . .
H4A H 0.212723 0.220225 0.939421 0.059 Uiso 1 1 calc R . . . .
H4B H 0.187157 0.086784 0.901995 0.059 Uiso 1 1 calc R . . . .
C18 C 0.1504(4) 0.4535(4) 0.6069(4) 0.0538(10) Uani 1 1 d . . . . .
H18A H 0.150830 0.379202 0.543126 0.065 Uiso 1 1 calc R . . . .
H18B H 0.121496 0.502089 0.579716 0.065 Uiso 1 1 calc R . . . .
C24 C 0.0760(3) 0.4370(4) 0.6878(4) 0.0538(10) Uani 1 1 d . . . . .
C28 C 0.0658(4) 0.3962(3) 0.8396(4) 0.0541(10) Uani 1 1 d . . . . .
H28 H 0.101899 0.383684 0.893837 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2797(3) 0.6697(3) 0.8583(4) 0.0480(9) Uani 1 1 d . . . . .
C8 C 0.3632(4) -0.0470(4) 0.4147(4) 0.0595(11) Uani 1 1 d . . . . .
H8 H 0.376234 -0.056063 0.343704 0.071 Uiso 1 1 calc R . . . .
C11 C 0.0008(4) 0.0810(4) 0.7907(5) 0.0590(11) Uani 1 1 d . . . . .
H11 H -0.019441 0.057824 0.844403 0.071 Uiso 1 1 calc R . . . .
C22 C 0.2985(4) 0.7290(4) 1.0812(4) 0.0612(11) Uani 1 1 d . . . . .
H22 H 0.306501 0.748389 1.156888 0.073 Uiso 1 1 calc R . . . .
C15 C 0.3472(4) 0.4880(4) 0.5744(4) 0.0573(10) Uani 1 1 d . . . . .
H15A H 0.422539 0.523933 0.611639 0.069 Uiso 1 1 calc R . . . .
H15B H 0.345238 0.405467 0.532781 0.069 Uiso 1 1 calc R . . . .
C3 C 0.3065(5) 0.0064(4) 0.7412(4) 0.0631(12) Uani 1 1 d . . . . .
H3A H 0.362100 -0.022366 0.769588 0.076 Uiso 1 1 calc R . . . .
H3B H 0.233582 -0.037036 0.738532 0.076 Uiso 1 1 calc R . . . .
C13 C -0.0474(4) 0.1028(4) 0.6284(4) 0.0566(10) Uani 1 1 d . . . . .
H13 H -0.100183 0.094612 0.572584 0.068 Uiso 1 1 calc R . . . .
O13 O 0.0834(5) -0.1664(5) 0.7583(5) 0.1178(19) Uani 1 1 d . . . . .
C7 C 0.3590(4) -0.1385(4) 0.4388(5) 0.0661(13) Uani 1 1 d . . . . .
H7 H 0.368493 -0.210344 0.383979 0.079 Uiso 1 1 calc R . . . .
C12 C -0.0782(4) 0.0691(4) 0.7075(5) 0.0648(12) Uani 1 1 d . . . . .
H12 H -0.152663 0.037935 0.705639 0.078 Uiso 1 1 calc R . . . .
C1 C 0.4102(4) 0.1783(5) 0.9084(5) 0.0644(12) Uani 1 1 d . . . . .
H1A H 0.410544 0.259500 0.956650 0.077 Uiso 1 1 calc R . . . .
H1B H 0.477654 0.173303 0.871204 0.077 Uiso 1 1 calc R . . . .
C27 C -0.0472(4) 0.3971(5) 0.8382(5) 0.0726(15) Uani 1 1 d . . . . .
H27 H -0.087910 0.384310 0.890244 0.087 Uiso 1 1 calc R . . . .
C21 C 0.2749(5) 0.8079(4) 1.0474(5) 0.0684(14) Uani 1 1 d . . . . .
H21 H 0.265714 0.880938 1.099903 0.082 Uiso 1 1 calc R . . . .
C16 C 0.3231(6) 0.5331(5) 0.4922(5) 0.0729(14) Uani 1 1 d . . . . .
H16A H 0.380931 0.521991 0.443383 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.320991 0.613987 0.532484 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.252220 0.491931 0.448711 0.109 Uiso 1 1 calc GR . . . .
C6 C 0.3407(4) -0.1225(4) 0.5450(5) 0.0617(12) Uani 1 1 d . . . . .
H6 H 0.337616 -0.183404 0.562505 0.074 Uiso 1 1 calc R . . . .
C17 C 0.2799(5) 0.6360(4) 0.7367(4) 0.0619(12) Uani 1 1 d . . . . .
H17A H 0.349504 0.674552 0.725652 0.074 Uiso 1 1 calc R . . . .
H17B H 0.219248 0.663259 0.713474 0.074 Uiso 1 1 calc R . . . .
C26 C -0.0990(4) 0.4174(5) 0.7575(7) 0.090(2) Uani 1 1 d . . . . .
H26 H -0.175634 0.416542 0.753803 0.108 Uiso 1 1 calc R . . . .
C25 C -0.0376(4) 0.4387(5) 0.6832(6) 0.0760(16) Uani 1 1 d . . . . .
H25 H -0.071757 0.454255 0.630123 0.091 Uiso 1 1 calc R . . . .
O9 O 0.5495(7) 0.7608(5) 0.5904(5) 0.135(2) Uani 1 1 d . . . . .
O8 O 0.4872(7) 0.8530(9) 0.7579(7) 0.171(4) Uani 1 1 d . . . . .
C2 C 0.4145(5) 0.1181(7) 0.9807(6) 0.0854(17) Uani 1 1 d . . . . .
H2A H 0.420936 0.039080 0.934906 0.128 Uiso 1 1 calc GR . . . .
H2B H 0.347210 0.120408 1.016550 0.128 Uiso 1 1 calc GR . . . .
H2C H 0.477982 0.156473 1.036676 0.128 Uiso 1 1 calc GR . . . .
O7 O 0.6594(9) 0.9096(7) 0.7424(7) 0.210(5) Uani 1 1 d . . . . .
O6 O 0.6024(9) 0.7331(7) 0.7354(8) 0.178(4) Uani 1 1 d . . . . .
O10 O 0.0490(12) -0.1753(7) 0.5866(7) 0.215(5) Uani 1 1 d . . . . .
O11 O -0.0808(8) -0.2282(13) 0.6470(11) 0.264(7) Uani 1 1 d . . . . .
O12 O 0.0348(11) -0.3415(6) 0.6026(9) 0.252(7) Uani 1 1 d . . . . .
O15 O 0.2685(5) 0.3651(4) 1.1529(5) 0.1108(17) Uani 1 1 d . . . . .
O14 O -0.1493(8) -0.0549(10) 0.9185(9) 0.201(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
O2 Ru1 Ru2 50.42(8) . .
O2 Ru1 O1 101.09(11) . .
O2 Ru1 O3 91.75(11) . .
O2 Ru1 N3 93.07(13) . .
O2 Ru1 N2 89.56(13) . .
O2 Ru1 N1 167.12(13) . .
O1 Ru1 Ru2 50.83(8) . .
O1 Ru1 O3 89.06(11) . .
O1 Ru1 N3 94.56(12) . .
O1 Ru1 N2 168.76(13) . .
O1 Ru1 N1 89.58(13) . .
O3 Ru1 Ru2 87.39(7) . .
O3 Ru1 N3 173.30(11) . .
O3 Ru1 N2 87.02(12) . .
O3 Ru1 N1 95.65(12) . .
N3 Ru1 Ru2 99.27(9) . .
N3 Ru1 N2 88.38(12) . .
N3 Ru1 N1 78.77(13) . .
N2 Ru1 Ru2 139.35(10) . .
N2 Ru1 N1 80.33(14) . .
N1 Ru1 Ru2 140.31(10) . .
O2 Ru2 Ru1 50.44(8) . .
O2 Ru2 O4 90.88(11) . .
O2 Ru2 O1 100.93(11) . .
O2 Ru2 N5 167.47(13) . .
O2 Ru2 N4 86.66(12) . .
O2 Ru2 N6 95.53(12) . .
O4 Ru2 Ru1 88.47(7) . .
O4 Ru2 N5 89.17(12) . .
O4 Ru2 N4 94.81(12) . .
O4 Ru2 N6 171.96(11) . .
O1 Ru2 Ru1 50.64(8) . .
O1 Ru2 O4 91.31(12) . .
O1 Ru2 N5 91.59(13) . .
O1 Ru2 N4 170.19(11) . .
O1 Ru2 N6 92.23(13) . .
N5 Ru2 Ru1 142.07(10) . .
N5 Ru2 N4 80.85(13) . .
N4 Ru2 Ru1 137.06(9) . .
N6 Ru2 Ru1 99.35(9) . .
N6 Ru2 N5 83.51(12) . .
N6 Ru2 N4 80.76(13) . .
O10 Cl2 O13 111.6(5) . .
O10 Cl2 O11 93.5(9) . .
O11 Cl2 O13 109.3(6) . .
O12 Cl2 O13 115.1(4) . .
O12 Cl2 O10 119.2(7) . .
O12 Cl2 O11 105.3(8) . .
O8 Cl1 O9 107.5(5) . .
O8 Cl1 O6 108.3(6) . .
O7 Cl1 O9 111.4(5) . .
O7 Cl1 O8 107.3(7) . .
O7 Cl1 O6 115.9(7) . .
O6 Cl1 O9 106.1(5) . .
Ru2 O2 Ru1 79.14(10) . .
C29 O4 Ru2 121.2(2) . .
Ru1 O1 Ru2 78.53(10) . .
C29 O3 Ru1 122.0(2) . .
C14 N3 Ru1 125.3(3) . .
C10 N3 Ru1 114.4(3) . .
C10 N3 C14 120.3(3) . .
C5 N2 Ru1 116.7(3) . .
C5 N2 C9 119.9(3) . .
C9 N2 Ru1 123.4(3) . .
C4 N1 Ru1 103.6(2) . .
C3 N1 Ru1 110.3(3) . .
C3 N1 C4 109.1(3) . .
C1 N1 Ru1 111.6(3) . .
C1 N1 C4 110.4(4) . .
C1 N1 C3 111.5(4) . .
C23 N5 Ru2 124.0(3) . .
C19 N5 Ru2 115.9(3) . .
C19 N5 C23 119.6(4) . .
C18 N4 Ru2 104.1(2) . .
C18 N4 C15 109.1(3) . .
C15 N4 Ru2 112.5(2) . .
C17 N4 Ru2 109.7(3) . .
C17 N4 C18 112.4(3) . .
C17 N4 C15 108.9(4) . .
C24 N6 Ru2 113.8(3) . .
C28 N6 Ru2 124.8(3) . .
C28 N6 C24 121.0(4) . .
O3 C29 O4 120.8(3) . .
O5 C29 O4 119.8(3) . .
O5 C29 O3 119.4(3) . .
N2 C5 C3 117.5(4) . .
N2 C5 C6 121.1(4) . .
C6 C5 C3 121.4(4) . .
N3 C14 C13 120.9(4) . .
N5 C23 C22 121.0(4) . .
N2 C9 C8 121.3(4) . .
N3 C10 C4 115.4(3) . .
N3 C10 C11 121.4(4) . .
C11 C10 C4 123.2(4) . .
C21 C20 C19 119.5(5) . .
N1 C4 C10 109.0(3) . .
N4 C18 C24 110.3(4) . .
N6 C24 C18 116.1(3) . .
N6 C24 C25 119.9(5) . .
C25 C24 C18 123.9(5) . .
N6 C28 C27 121.0(5) . .
N5 C19 C20 121.1(4) . .
N5 C19 C17 116.9(4) . .
C20 C19 C17 121.9(4) . .
C9 C8 C7 119.0(5) . .
C10 C11 C12 118.1(5) . .
C21 C22 C23 119.4(5) . .
C16 C15 N4 115.3(4) . .
C5 C3 N1 113.9(3) . .
C12 C13 C14 118.9(4) . .
C6 C7 C8 119.3(4) . .
C13 C12 C11 120.5(4) . .
N1 C1 C2 115.2(4) . .
C28 C27 C26 118.5(6) . .
C22 C21 C20 119.4(4) . .
C7 C6 C5 119.4(5) . .
C19 C17 N4 114.2(4) . .
C25 C26 C27 120.1(5) . .
C26 C25 C24 119.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Ru2 2.4261(3) .
Ru1 O2 1.905(3) .
Ru1 O1 1.914(3) .
Ru1 O3 2.031(3) .
Ru1 N3 2.076(3) .
Ru1 N2 2.091(3) .
Ru1 N1 2.147(3) .
Ru2 O2 1.904(3) .
Ru2 O4 2.022(3) .
Ru2 O1 1.919(3) .
Ru2 N5 2.091(3) .
Ru2 N4 2.146(3) .
Ru2 N6 2.072(3) .
Cl2 O13 1.411(5) .
Cl2 O10 1.347(9) .
Cl2 O11 1.362(9) .
Cl2 O12 1.295(6) .
Cl1 O9 1.436(6) .
Cl1 O8 1.352(6) .
Cl1 O7 1.334(7) .
Cl1 O6 1.360(7) .
O4 C29 1.312(4) .
O3 C29 1.311(5) .
O5 C29 1.228(5) .
N3 C14 1.346(5) .
N3 C10 1.344(6) .
N2 C5 1.338(5) .
N2 C9 1.348(6) .
N1 C4 1.506(5) .
N1 C3 1.500(6) .
N1 C1 1.499(6) .
N5 C23 1.358(6) .
N5 C19 1.342(5) .
N4 C18 1.501(5) .
N4 C15 1.515(6) .
N4 C17 1.497(5) .
N6 C24 1.346(6) .
N6 C28 1.339(6) .
C5 C3 1.493(7) .
C5 C6 1.379(6) .
C14 C13 1.383(6) .
C23 C22 1.377(6) .
C9 C8 1.377(6) .
C10 C4 1.508(6) .
C10 C11 1.381(6) .
C20 C19 1.378(6) .
C20 C21 1.378(8) .
C18 C24 1.505(7) .
C24 C25 1.387(6) .
C28 C27 1.377(7) .
C19 C17 1.491(7) .
C8 C7 1.378(8) .
C11 C12 1.390(8) .
C22 C21 1.373(8) .
C15 C16 1.514(7) .
C13 C12 1.368(8) .
C7 C6 1.378(8) .
C1 C2 1.513(7) .
C27 C26 1.387(10) .
C26 C25 1.368(10) .
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
1 0.007 0.282 0.068 41.6 12.0
2 -0.007 0.718 0.932 41.6 10.7
