# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ruc(clo4)
_database_code_depnum_ccdc_archive 'CCDC 2152702'
loop_
_audit_author_name
_audit_author_address
'Taito WATANABE'
;Osaka University
Japan
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_systematic        RuC(ClO4)2
_chemical_formula_moiety         'C27 H25 N7 Ru, 2(Cl O4)'
_chemical_formula_sum            'C27 H25 Cl2 N7 O8 Ru'
_chemical_formula_weight         747.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 N7 H25 Ru Cl2 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6790(2)
_cell_length_b                   12.5659(3)
_cell_length_c                   23.1366(5)
_cell_angle_alpha                86.015(2)
_cell_angle_beta                 85.355(2)
_cell_angle_gamma                68.961(2)
_cell_volume                     2885.51(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29277
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      31.3140
_cell_measurement_theta_min      1.9240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -11 13 0.0535
-6 10 -16 0.0152
-15 -3 -6 0.0399
15 4 9 0.0666
1 -8 -29 0.0874
3 15 -16 0.0418
-3 -15 14 0.0285
4 9 29 0.1232
-15 -3 -8 0.0323

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.076
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
5.8579 -11.1193 13.3648 0.2304 0.9682 0.0973
-5.8257 10.2604 -16.4446 -0.2319 -0.9727 0.0092
-14.6582 -2.8497 -5.7289 -0.9219 -0.3833 -0.0566
14.5989 3.7304 8.6880 0.9221 0.3839 -0.0480
0.7850 -7.9788 -28.6017 0.0159 -0.0269 0.9995
3.4556 14.8846 -15.6817 0.3841 -0.9226 0.0362
-3.4268 -15.2778 14.4117 -0.3841 0.9232 0.0093
3.5837 9.1257 29.0580 0.2638 0.1055 -0.9588
-14.6398 -3.4103 -7.6025 -0.9232 -0.3841 0.0094

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.412
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  84.00   0.50    1.80    --   11.21-178.00 -30.00   80
  2  ω     52.00  90.00   0.50    1.80    --   11.21-178.00 -60.00   76
  3  ω     45.00  85.00   0.50    1.80    --   11.21-178.00-150.00   80
  4  ω    -18.00   8.00   0.50    1.80    --  -12.77 -99.00   0.00   52
  5  ω    -18.00  15.00   0.50    1.80    --  -12.77 -99.00 -90.00   66
  6  ω     -9.00  19.00   0.50    1.80    --  -12.77 -99.00-180.00   56
  7  ω    -18.00   7.00   0.50    1.80    --  -12.77 -99.00-120.00   50
  8  ω    -71.00 -43.00   0.50    1.80    --  -12.77-178.00-120.00   56
  9  ω    -69.00 -43.00   0.50    1.80    --  -12.77-178.00  60.00   52
 10  ω    -89.00   6.00   0.50    1.80    --  -12.77 -43.00  20.00  190
 11  ω    -24.00  63.00   0.50    1.80    --  -12.77  43.00 171.00  174
 12  ω    -91.00 -41.00   0.50    1.80    --  -12.77 178.00 -90.00  100
 13  ω    -92.00 -42.00   0.50    1.80    --  -12.77 178.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0616104000
_diffrn_orient_matrix_UB_12      0.0098110000
_diffrn_orient_matrix_UB_13      -0.0016024000
_diffrn_orient_matrix_UB_21      0.0298879000
_diffrn_orient_matrix_UB_22      -0.0518318000
_diffrn_orient_matrix_UB_23      0.0162217000
_diffrn_orient_matrix_UB_31      0.0198409000
_diffrn_orient_matrix_UB_32      -0.0296939000
_diffrn_orient_matrix_UB_33      -0.0261178000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12865
_reflns_number_total             15899
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.164
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         15899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.050
_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)+(0.0592P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          
;
 ?
;
_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:
 C01D(H01A,H01B), C01F(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C014(H014), C016(H016), C017(H017), C01E(H01E), C01G(H01G), C01I(H01I),
 C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02B(H02G), C02C(H02H),
 C02D(H02I), C02E(H02J), C02F(H02K), C02G(H02L)
2.c Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C02H(H02M,H02N,H02O), C02I(H02P,
 H02Q,H02R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ru2 Ru 0.36185(2) 0.27801(2) 0.63924(2) 0.01482(5) Uani 1 1 d . . . . .
Ru1 Ru 0.12827(2) 0.76741(2) 0.85977(2) 0.01619(5) Uani 1 1 d . . . . .
Cl22 Cl 0.88889(6) 0.02971(5) 0.58356(2) 0.02400(12) Uani 1 1 d . . . . .
Cl21 Cl 0.67413(7) 0.59781(6) 0.61395(3) 0.02886(13) Uani 1 1 d . . . . .
Cl11 Cl 0.59440(6) 0.97011(6) 0.89935(3) 0.02712(13) Uani 1 1 d . . . . .
Cl12 Cl 0.81495(7) 0.44913(6) 0.88988(3) 0.02902(14) Uani 1 1 d . . . . .
N24 N 0.52838(19) 0.25201(17) 0.68983(8) 0.0175(4) Uani 1 1 d . . . . .
N21 N 0.41191(19) 0.11773(16) 0.60591(8) 0.0170(4) Uani 1 1 d . . . . .
O3 O 0.6415(2) 0.91567(18) 0.95407(8) 0.0381(5) Uani 1 1 d . . . . .
O14 O 0.8641(2) 0.10102(18) 0.53128(8) 0.0376(5) Uani 1 1 d . . . . .
N13 N 0.0510(2) 0.92915(17) 0.89438(8) 0.0183(4) Uani 1 1 d . . . . .
N12 N 0.26595(19) 0.75623(17) 0.91377(8) 0.0179(4) Uani 1 1 d . . . . .
N23 N 0.2607(2) 0.45433(17) 0.64574(8) 0.0190(4) Uani 1 1 d . . . . .
N27 N 0.4730(2) 0.31562(17) 0.56705(8) 0.0183(4) Uani 1 1 d . . . . .
O15 O 0.8622(2) -0.07279(16) 0.57510(8) 0.0326(4) Uani 1 1 d . . . . .
N22 N 0.20610(19) 0.30218(17) 0.59358(8) 0.0180(4) Uani 1 1 d . . . . .
O7 O 0.7276(2) 0.66307(18) 0.57186(10) 0.0426(5) Uani 1 1 d . . . . .
O16 O 1.02552(19) -0.00043(19) 0.59833(8) 0.0356(5) Uani 1 1 d . . . . .
N15 N 0.1484(2) 0.89918(17) 0.74903(8) 0.0195(4) Uani 1 1 d . . . . .
O13 O 0.8016(2) 0.08926(18) 0.63102(8) 0.0376(5) Uani 1 1 d . . . . .
N14 N -0.0197(2) 0.77479(17) 0.80125(8) 0.0191(4) Uani 1 1 d . . . . .
N11 N 0.2536(2) 0.59748(17) 0.85200(8) 0.0205(4) Uani 1 1 d . . . . .
N25 N 0.3447(2) 0.15293(17) 0.75248(8) 0.0200(4) Uani 1 1 d . . . . .
N17 N 0.0136(2) 0.71396(17) 0.92540(8) 0.0208(4) Uani 1 1 d . . . . .
O6 O 0.6548(2) 0.50821(19) 0.58516(9) 0.0427(5) Uani 1 1 d . . . . .
N16 N 0.3505(2) 0.80635(18) 0.77068(9) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.5774(2) 1.08886(18) 0.89922(9) 0.0430(5) Uani 1 1 d . . . . .
O2 O 0.6908(2) 0.91877(19) 0.85302(9) 0.0429(5) Uani 1 1 d . . . . .
O1 O 0.4694(2) 0.9593(2) 0.88886(9) 0.0501(6) Uani 1 1 d . . . . .
N26 N 0.1454(2) 0.2698(2) 0.73965(9) 0.0268(5) Uani 1 1 d . . . . .
O5 O 0.5484(2) 0.6710(2) 0.63910(11) 0.0549(6) Uani 1 1 d . . . . .
O12 O 0.7745(3) 0.4128(2) 0.94573(9) 0.0583(7) Uani 1 1 d . . . . .
O8 O 0.7680(2) 0.54888(19) 0.65806(9) 0.0441(5) Uani 1 1 d . . . . .
C00Y C 0.5656(2) 0.1708(2) 0.73312(9) 0.0190(5) Uani 1 1 d . . . . .
C00Z C 0.1379(2) 0.9499(2) 0.92818(9) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.2717(2) 0.2337(2) 0.71357(9) 0.0181(4) Uani 1 1 d . . . . .
C11 C 0.2208(2) 0.8258(2) 0.79068(9) 0.0184(4) Uani 1 1 d . . . . .
C012 C 0.3655(2) 0.6548(2) 0.92342(9) 0.0204(5) Uani 1 1 d . . . . .
C013 C 0.3112(3) 0.1058(2) 0.57731(9) 0.0211(5) Uani 1 1 d . . . . .
C014 C -0.0754(3) 0.6935(2) 0.80583(10) 0.0245(5) Uani 1 1 d . . . . .
H014 H -0.0520 0.6391 0.8363 0.029 Uiso 1 1 calc R U . . .
C015 C 0.2591(2) 0.8502(2) 0.94086(9) 0.0187(4) Uani 1 1 d . . . . .
C016 C 0.5997(2) 0.3218(2) 0.67990(10) 0.0224(5) Uani 1 1 d . . . . .
H016 H 0.5776 0.3758 0.6492 0.027 Uiso 1 1 calc R U . . .
C017 C 0.2296(3) 0.9248(2) 0.70451(10) 0.0229(5) Uani 1 1 d . . . . .
H017 H 0.2016 0.9727 0.6719 0.027 Uiso 1 1 calc R U . . .
C018 C -0.0591(2) 0.8555(2) 0.75739(9) 0.0200(5) Uani 1 1 d . . . . .
O9 O 0.8163(3) 0.3710(2) 0.84886(11) 0.0647(8) Uani 1 1 d . . . . .
C22 C 0.5418(2) 0.3299(2) 0.52983(10) 0.0210(5) Uani 1 1 d . . . . .
O10 O 0.7248(3) 0.5610(2) 0.87546(11) 0.0641(8) Uani 1 1 d . . . . .
C01C C 0.1137(2) 0.4086(2) 0.58682(10) 0.0218(5) Uani 1 1 d . . . . .
C01D C 0.4885(2) 0.0917(2) 0.74434(10) 0.0196(5) Uani 1 1 d . . . . .
H01A H 0.5059 0.0425 0.7119 0.023 Uiso 1 1 calc R U . . .
H01B H 0.5198 0.0437 0.7787 0.023 Uiso 1 1 calc R U . . .
C01E C 0.3256(3) 0.0037(2) 0.55284(10) 0.0252(5) Uani 1 1 d . . . . .
H01E H 0.2545 -0.0041 0.5350 0.030 Uiso 1 1 calc R U . . .
C01F C 0.0019(2) 0.9466(2) 0.75081(10) 0.0209(5) Uani 1 1 d . . . . .
H01C H -0.0265 0.9919 0.7153 0.025 Uiso 1 1 calc R U . . .
H01D H -0.0311 0.9968 0.7831 0.025 Uiso 1 1 calc R U . . .
C01G C 0.6715(2) 0.1598(2) 0.76693(10) 0.0239(5) Uani 1 1 d . . . . .
H01G H 0.6955 0.1029 0.7962 0.029 Uiso 1 1 calc R U . . .
C01H C 0.1926(2) 0.2111(2) 0.57072(9) 0.0205(5) Uani 1 1 d . . . . .
C01I C 0.4649(3) 0.6456(2) 0.96056(10) 0.0238(5) Uani 1 1 d . . . . .
H01I H 0.5340 0.5762 0.9670 0.029 Uiso 1 1 calc R U . . .
C01J C 0.1483(2) 0.4958(2) 0.61433(10) 0.0213(5) Uani 1 1 d . . . . .
C01K C 0.2663(3) 0.1391(2) 0.80131(10) 0.0282(6) Uani 1 1 d . . . . .
H01K H 0.2949 0.0891 0.8332 0.034 Uiso 1 1 calc R U . . .
C01L C -0.1524(2) 0.8546(2) 0.71936(10) 0.0252(5) Uani 1 1 d . . . . .
H01L H -0.1798 0.9123 0.6907 0.030 Uiso 1 1 calc R U . . .
C01M C -0.0719(2) 1.0107(2) 0.88968(9) 0.0207(5) Uani 1 1 d . . . . .
H01M H -0.1350 0.9949 0.8698 0.025 Uiso 1 1 calc R U . . .
C01N C 0.3560(3) 0.5642(2) 0.88902(9) 0.0218(5) Uani 1 1 d . . . . .
C12 C -0.0573(3) 0.6895(2) 0.95826(10) 0.0256(5) Uani 1 1 d . . . . .
C01P C 0.2427(3) 0.5181(2) 0.81861(11) 0.0275(6) Uani 1 1 d . . . . .
H01P H 0.1744 0.5395 0.7929 0.033 Uiso 1 1 calc R U . . .
C01Q C 0.2979(3) 0.5306(2) 0.67095(10) 0.0235(5) Uani 1 1 d . . . . .
H01Q H 0.3727 0.5036 0.6932 0.028 Uiso 1 1 calc R U . . .
C01R C 0.3563(3) 0.8664(2) 0.71805(10) 0.0255(5) Uani 1 1 d . . . . .
H01R H 0.4338 0.8660 0.6964 0.031 Uiso 1 1 calc R U . . .
O11 O 0.9493(3) 0.4511(2) 0.88921(13) 0.0682(8) Uani 1 1 d . . . . .
C01T C 0.7040(3) 0.3170(2) 0.71299(11) 0.0284(6) Uani 1 1 d . . . . .
H01T H 0.7481 0.3688 0.7058 0.034 Uiso 1 1 calc R U . . .
C01U C 0.3552(3) 0.8458(2) 0.97850(10) 0.0232(5) Uani 1 1 d . . . . .
H01U H 0.3506 0.9105 0.9971 0.028 Uiso 1 1 calc R U . . .
C01V C 0.1070(3) 1.0553(2) 0.95217(10) 0.0247(5) Uani 1 1 d . . . . .
H01V H 0.1687 1.0686 0.9741 0.030 Uiso 1 1 calc R U . . .
C01W C 0.0741(3) 0.6116(2) 0.60904(10) 0.0269(5) Uani 1 1 d . . . . .
H01W H -0.0035 0.6372 0.5886 0.032 Uiso 1 1 calc R U . . .
C01X C 0.4463(3) -0.0855(2) 0.55531(10) 0.0280(6) Uani 1 1 d . . . . .
H01X H 0.4565 -0.1554 0.5406 0.034 Uiso 1 1 calc R U . . .
C01Y C 0.5326(2) 0.0312(2) 0.60453(10) 0.0207(5) Uani 1 1 d . . . . .
H01Y H 0.6043 0.0409 0.6209 0.025 Uiso 1 1 calc R U . . .
C01Z C 0.4585(3) 0.7426(2) 0.98781(10) 0.0250(5) Uani 1 1 d . . . . .
H01Z H 0.5246 0.7381 1.0127 0.030 Uiso 1 1 calc R U . . .
C020 C -0.1077(3) 1.1157(2) 0.91291(10) 0.0252(5) Uani 1 1 d . . . . .
H020 H -0.1929 1.1700 0.9083 0.030 Uiso 1 1 calc R U . . .
C021 C -0.2047(3) 0.7690(2) 0.72373(11) 0.0293(6) Uani 1 1 d . . . . .
H021 H -0.2653 0.7668 0.6976 0.035 Uiso 1 1 calc R U . . .
C022 C 0.6326(3) 0.3470(2) 0.48258(10) 0.0282(6) Uani 1 1 d . . . . .
H02A H 0.5901 0.3580 0.4465 0.042 Uiso 1 1 calc R U . . .
H02B H 0.7138 0.2812 0.4809 0.042 Uiso 1 1 calc R U . . .
H02C H 0.6536 0.4131 0.4892 0.042 Uiso 1 1 calc R U . . .
C023 C 0.5527(3) -0.0708(2) 0.57978(10) 0.0255(5) Uani 1 1 d . . . . .
H023 H 0.6366 -0.1289 0.5795 0.031 Uiso 1 1 calc R U . . .
C024 C -0.0024(3) 0.4252(2) 0.55907(10) 0.0279(6) Uani 1 1 d . . . . .
H024 H -0.0668 0.4979 0.5545 0.033 Uiso 1 1 calc R U . . .
C025 C -0.1651(3) 0.6864(2) 0.76788(11) 0.0290(6) Uani 1 1 d . . . . .
H025 H -0.1982 0.6270 0.7720 0.035 Uiso 1 1 calc R U . . .
C026 C 0.7412(3) 0.2340(2) 0.75689(12) 0.0305(6) Uani 1 1 d . . . . .
H026 H 0.8119 0.2279 0.7794 0.037 Uiso 1 1 calc R U . . .
C027 C 0.4464(3) 0.4527(2) 0.89218(10) 0.0294(6) Uani 1 1 d . . . . .
H027 H 0.5160 0.4324 0.9171 0.035 Uiso 1 1 calc R U . . .
C028 C 0.1160(3) 0.6890(2) 0.63437(11) 0.0295(6) Uani 1 1 d . . . . .
H028 H 0.0682 0.7670 0.6305 0.035 Uiso 1 1 calc R U . . .
C029 C 0.4327(3) 0.3718(2) 0.85819(12) 0.0371(7) Uani 1 1 d . . . . .
H029 H 0.4915 0.2965 0.8602 0.044 Uiso 1 1 calc R U . . .
C02A C 0.0262(3) 0.3574(3) 0.71767(12) 0.0349(7) Uani 1 1 d . . . . .
H02D H 0.0458 0.4250 0.7063 0.052 Uiso 1 1 calc R U . . .
H02E H -0.0453 0.3748 0.7475 0.052 Uiso 1 1 calc R U . . .
H02F H -0.0008 0.3303 0.6847 0.052 Uiso 1 1 calc R U . . .
C02B C 0.0775(3) 0.2242(3) 0.54280(10) 0.0283(6) Uani 1 1 d . . . . .
H02G H 0.0666 0.1618 0.5274 0.034 Uiso 1 1 calc R U . . .
C02C C 0.1416(3) 0.2118(3) 0.79336(11) 0.0331(6) Uani 1 1 d . . . . .
H02H H 0.0664 0.2220 0.8187 0.040 Uiso 1 1 calc R U . . .
C02D C -0.0207(3) 0.3314(3) 0.53819(11) 0.0307(6) Uani 1 1 d . . . . .
H02I H -0.0999 0.3407 0.5209 0.037 Uiso 1 1 calc R U . . .
C02E C 0.2300(3) 0.6479(2) 0.66543(11) 0.0285(6) Uani 1 1 d . . . . .
H02J H 0.2611 0.6979 0.6824 0.034 Uiso 1 1 calc R U . . .
C02F C -0.0153(3) 1.1399(2) 0.94339(10) 0.0281(6) Uani 1 1 d . . . . .
H02K H -0.0356 1.2120 0.9576 0.034 Uiso 1 1 calc R U . . .
C02G C 0.3292(3) 0.4061(2) 0.82114(12) 0.0369(7) Uani 1 1 d . . . . .
H02L H 0.3177 0.3535 0.7977 0.044 Uiso 1 1 calc R U . . .
C02H C 0.4725(3) 0.7334(3) 0.79814(12) 0.0346(6) Uani 1 1 d . . . . .
H02M H 0.4802 0.7663 0.8333 0.052 Uiso 1 1 calc R U . . .
H02N H 0.5494 0.7270 0.7722 0.052 Uiso 1 1 calc R U . . .
H02O H 0.4681 0.6590 0.8070 0.052 Uiso 1 1 calc R U . . .
C02I C -0.1499(3) 0.6592(3) 1.00062(13) 0.0377(7) Uani 1 1 d . . . . .
H02P H -0.1782 0.6033 0.9850 0.057 Uiso 1 1 calc R U . . .
H02Q H -0.2269 0.7261 1.0090 0.057 Uiso 1 1 calc R U . . .
H02R H -0.1052 0.6283 1.0357 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru2 N24 2.1229(19) . ?
Ru2 N21 2.0767(19) . ?
Ru2 N23 2.098(2) . ?
Ru2 N27 2.096(2) . ?
Ru2 N22 1.9626(18) . ?
Ru2 C21 2.044(2) . ?
Ru1 N13 2.0900(19) . ?
Ru1 N12 1.9666(19) . ?
Ru1 N14 2.1359(19) . ?
Ru1 N11 2.085(2) . ?
Ru1 N17 2.098(2) . ?
Ru1 C11 2.043(2) . ?
Cl22 O14 1.4376(19) . ?
Cl22 O15 1.444(2) . ?
Cl22 O16 1.4335(19) . ?
Cl22 O13 1.443(2) . ?
Cl21 O7 1.443(2) . ?
Cl21 O6 1.431(2) . ?
Cl21 O5 1.432(2) . ?
Cl21 O8 1.435(2) . ?
Cl11 O3 1.4350(19) . ?
Cl11 O4 1.437(2) . ?
Cl11 O2 1.437(2) . ?
Cl11 O1 1.430(2) . ?
Cl12 O12 1.426(2) . ?
Cl12 O9 1.407(2) . ?
Cl12 O10 1.425(2) . ?
Cl12 O11 1.443(3) . ?
N24 C00Y 1.354(3) . ?
N24 C016 1.351(3) . ?
N21 C013 1.365(3) . ?
N21 C01Y 1.355(3) . ?
N13 C00Z 1.364(3) . ?
N13 C01M 1.351(3) . ?
N12 C012 1.353(3) . ?
N12 C015 1.352(3) . ?
N23 C01J 1.371(3) . ?
N23 C01Q 1.343(3) . ?
N27 C22 1.134(3) . ?
N22 C01C 1.355(3) . ?
N22 C01H 1.351(3) . ?
N15 C11 1.364(3) . ?
N15 C017 1.387(3) . ?
N15 C01F 1.460(3) . ?
N14 C014 1.349(3) . ?
N14 C018 1.362(3) . ?
N11 C01N 1.370(3) . ?
N11 C01P 1.346(3) . ?
N25 C21 1.366(3) . ?
N25 C01D 1.452(3) . ?
N25 C01K 1.390(3) . ?
N17 C12 1.135(3) . ?
N16 C11 1.364(3) . ?
N16 C01R 1.397(3) . ?
N16 C02H 1.462(3) . ?
N26 C21 1.363(3) . ?
N26 C02A 1.453(3) . ?
N26 C02C 1.402(3) . ?
C00Y C01D 1.501(3) . ?
C00Y C01G 1.387(3) . ?
C00Z C015 1.476(3) . ?
C00Z C01V 1.389(3) . ?
C012 C01I 1.387(3) . ?
C012 C01N 1.471(3) . ?
C013 C01E 1.391(3) . ?
C013 C01H 1.476(4) . ?
C014 H014 0.9300 . ?
C014 C025 1.380(3) . ?
C015 C01U 1.383(3) . ?
C016 H016 0.9300 . ?
C016 C01T 1.384(3) . ?
C017 H017 0.9300 . ?
C017 C01R 1.339(4) . ?
C018 C01F 1.501(3) . ?
C018 C01L 1.385(3) . ?
C22 C022 1.458(3) . ?
C01C C01J 1.473(3) . ?
C01C C024 1.385(3) . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01E H01E 0.9300 . ?
C01E C01X 1.374(4) . ?
C01F H01C 0.9700 . ?
C01F H01D 0.9700 . ?
C01G H01G 0.9300 . ?
C01G C026 1.385(4) . ?
C01H C02B 1.387(3) . ?
C01I H01I 0.9300 . ?
C01I C01Z 1.388(4) . ?
C01J C01W 1.386(4) . ?
C01K H01K 0.9300 . ?
C01K C02C 1.336(4) . ?
C01L H01L 0.9300 . ?
C01L C021 1.373(4) . ?
C01M H01M 0.9300 . ?
C01M C020 1.371(3) . ?
C01N C027 1.388(4) . ?
C12 C02I 1.464(4) . ?
C01P H01P 0.9300 . ?
C01P C02G 1.378(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C02E 1.391(4) . ?
C01R H01R 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C026 1.378(4) . ?
C01U H01U 0.9300 . ?
C01U C01Z 1.385(4) . ?
C01V H01V 0.9300 . ?
C01V C02F 1.376(4) . ?
C01W H01W 0.9300 . ?
C01W C028 1.387(4) . ?
C01X H01X 0.9300 . ?
C01X C023 1.384(4) . ?
C01Y H01Y 0.9300 . ?
C01Y C023 1.379(3) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C02F 1.386(4) . ?
C021 H021 0.9300 . ?
C021 C025 1.381(4) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C02D 1.386(4) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C029 1.381(4) . ?
C028 H028 0.9300 . ?
C028 C02E 1.380(4) . ?
C029 H029 0.9300 . ?
C029 C02G 1.379(4) . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A H02F 0.9600 . ?
C02B H02G 0.9300 . ?
C02B C02D 1.382(4) . ?
C02C H02H 0.9300 . ?
C02D H02I 0.9300 . ?
C02E H02J 0.9300 . ?
C02F H02K 0.9300 . ?
C02G H02L 0.9300 . ?
C02H H02M 0.9600 . ?
C02H H02N 0.9600 . ?
C02H H02O 0.9600 . ?
C02I H02P 0.9600 . ?
C02I H02Q 0.9600 . ?
C02I H02R 0.9600 . ?

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
N21 Ru2 N24 101.11(7) . . ?
N21 Ru2 N23 157.19(7) . . ?
N21 Ru2 N27 86.51(7) . . ?
N23 Ru2 N24 100.76(7) . . ?
N27 Ru2 N24 88.55(7) . . ?
N27 Ru2 N23 87.61(7) . . ?
N22 Ru2 N24 179.11(7) . . ?
N22 Ru2 N21 79.19(8) . . ?
N22 Ru2 N23 79.04(8) . . ?
N22 Ru2 N27 92.31(7) . . ?
N22 Ru2 C21 93.29(8) . . ?
C21 Ru2 N24 85.86(8) . . ?
C21 Ru2 N21 92.80(8) . . ?
C21 Ru2 N23 95.18(8) . . ?
C21 Ru2 N27 174.13(8) . . ?
N13 Ru1 N14 102.55(7) . . ?
N13 Ru1 N17 87.86(8) . . ?
N12 Ru1 N13 78.83(8) . . ?
N12 Ru1 N14 178.50(8) . . ?
N12 Ru1 N11 79.04(8) . . ?
N12 Ru1 N17 91.62(8) . . ?
N12 Ru1 C11 94.58(8) . . ?
N11 Ru1 N13 157.48(8) . . ?
N11 Ru1 N14 99.55(8) . . ?
N11 Ru1 N17 88.65(8) . . ?
N17 Ru1 N14 87.84(7) . . ?
C11 Ru1 N13 91.54(8) . . ?
C11 Ru1 N14 86.00(8) . . ?
C11 Ru1 N11 94.32(9) . . ?
C11 Ru1 N17 173.53(8) . . ?
O14 Cl22 O15 109.21(12) . . ?
O14 Cl22 O13 109.97(13) . . ?
O16 Cl22 O14 110.77(12) . . ?
O16 Cl22 O15 109.37(13) . . ?
O16 Cl22 O13 108.50(12) . . ?
O13 Cl22 O15 108.99(12) . . ?
O6 Cl21 O7 108.65(14) . . ?
O6 Cl21 O5 109.89(15) . . ?
O6 Cl21 O8 109.22(13) . . ?
O5 Cl21 O7 109.30(14) . . ?
O5 Cl21 O8 110.33(15) . . ?
O8 Cl21 O7 109.43(14) . . ?
O3 Cl11 O4 109.52(13) . . ?
O3 Cl11 O2 110.18(13) . . ?
O4 Cl11 O2 108.29(14) . . ?
O1 Cl11 O3 110.81(13) . . ?
O1 Cl11 O4 109.52(15) . . ?
O1 Cl11 O2 108.47(14) . . ?
O12 Cl12 O11 110.97(17) . . ?
O9 Cl12 O12 109.16(17) . . ?
O9 Cl12 O10 111.27(18) . . ?
O9 Cl12 O11 107.34(18) . . ?
O10 Cl12 O12 109.25(14) . . ?
O10 Cl12 O11 108.85(17) . . ?
C00Y N24 Ru2 123.61(16) . . ?
C016 N24 Ru2 118.89(16) . . ?
C016 N24 C00Y 117.5(2) . . ?
C013 N21 Ru2 113.39(16) . . ?
C01Y N21 Ru2 128.31(15) . . ?
C01Y N21 C013 118.0(2) . . ?
C00Z N13 Ru1 113.20(15) . . ?
C01M N13 Ru1 129.11(16) . . ?
C01M N13 C00Z 117.6(2) . . ?
C012 N12 Ru1 119.65(16) . . ?
C015 N12 Ru1 119.31(16) . . ?
C015 N12 C012 121.0(2) . . ?
C01J N23 Ru2 113.10(15) . . ?
C01Q N23 Ru2 129.16(17) . . ?
C01Q N23 C01J 117.4(2) . . ?
C22 N27 Ru2 174.6(2) . . ?
C01C N22 Ru2 119.52(16) . . ?
C01H N22 Ru2 118.75(16) . . ?
C01H N22 C01C 121.7(2) . . ?
C11 N15 C017 112.6(2) . . ?
C11 N15 C01F 124.18(19) . . ?
C017 N15 C01F 123.3(2) . . ?
C014 N14 Ru1 119.29(16) . . ?
C014 N14 C018 116.9(2) . . ?
C018 N14 Ru1 123.80(16) . . ?
C01N N11 Ru1 113.06(15) . . ?
C01P N11 Ru1 129.06(17) . . ?
C01P N11 C01N 117.8(2) . . ?
C21 N25 C01D 123.61(19) . . ?
C21 N25 C01K 112.2(2) . . ?
C01K N25 C01D 124.2(2) . . ?
C12 N17 Ru1 174.3(2) . . ?
C11 N16 C01R 111.3(2) . . ?
C11 N16 C02H 127.2(2) . . ?
C01R N16 C02H 121.5(2) . . ?
C21 N26 C02A 127.1(2) . . ?
C21 N26 C02C 111.2(2) . . ?
C02C N26 C02A 121.7(2) . . ?
N24 C00Y C01D 118.20(19) . . ?
N24 C00Y C01G 121.9(2) . . ?
C01G C00Y C01D 119.9(2) . . ?
N13 C00Z C015 115.0(2) . . ?
N13 C00Z C01V 121.4(2) . . ?
C01V C00Z C015 123.5(2) . . ?
N25 C21 Ru2 121.05(16) . . ?
N26 C21 Ru2 135.68(18) . . ?
N26 C21 N25 103.19(19) . . ?
N15 C11 Ru1 121.29(16) . . ?
N16 C11 Ru1 135.71(17) . . ?
N16 C11 N15 102.92(19) . . ?
N12 C012 C01I 120.6(2) . . ?
N12 C012 C01N 112.5(2) . . ?
C01I C012 C01N 126.9(2) . . ?
N21 C013 C01E 121.6(2) . . ?
N21 C013 C01H 114.7(2) . . ?
C01E C013 C01H 123.5(2) . . ?
N14 C014 H014 118.1 . . ?
N14 C014 C025 123.7(2) . . ?
C025 C014 H014 118.1 . . ?
N12 C015 C00Z 112.86(19) . . ?
N12 C015 C01U 120.9(2) . . ?
C01U C015 C00Z 126.2(2) . . ?
N24 C016 H016 118.3 . . ?
N24 C016 C01T 123.4(2) . . ?
C01T C016 H016 118.3 . . ?
N15 C017 H017 127.0 . . ?
C01R C017 N15 106.0(2) . . ?
C01R C017 H017 127.0 . . ?
N14 C018 C01F 118.2(2) . . ?
N14 C018 C01L 121.7(2) . . ?
C01L C018 C01F 120.1(2) . . ?
N27 C22 C022 178.9(3) . . ?
N22 C01C C01J 113.1(2) . . ?
N22 C01C C024 120.0(2) . . ?
C024 C01C C01J 126.8(2) . . ?
N25 C01D C00Y 112.2(2) . . ?
N25 C01D H01A 109.2 . . ?
N25 C01D H01B 109.2 . . ?
C00Y C01D H01A 109.2 . . ?
C00Y C01D H01B 109.2 . . ?
H01A C01D H01B 107.9 . . ?
C013 C01E H01E 120.5 . . ?
C01X C01E C013 119.1(2) . . ?
C01X C01E H01E 120.5 . . ?
N15 C01F C018 112.2(2) . . ?
N15 C01F H01C 109.2 . . ?
N15 C01F H01D 109.2 . . ?
C018 C01F H01C 109.2 . . ?
C018 C01F H01D 109.2 . . ?
H01C C01F H01D 107.9 . . ?
C00Y C01G H01G 120.2 . . ?
C026 C01G C00Y 119.7(2) . . ?
C026 C01G H01G 120.2 . . ?
N22 C01H C013 113.0(2) . . ?
N22 C01H C02B 119.9(2) . . ?
C02B C01H C013 127.0(2) . . ?
C012 C01I H01I 120.9 . . ?
C012 C01I C01Z 118.3(2) . . ?
C01Z C01I H01I 120.9 . . ?
N23 C01J C01C 115.0(2) . . ?
N23 C01J C01W 121.9(2) . . ?
C01W C01J C01C 123.1(2) . . ?
N25 C01K H01K 126.8 . . ?
C02C C01K N25 106.3(2) . . ?
C02C C01K H01K 126.8 . . ?
C018 C01L H01L 119.8 . . ?
C021 C01L C018 120.4(2) . . ?
C021 C01L H01L 119.8 . . ?
N13 C01M H01M 118.5 . . ?
N13 C01M C020 122.9(2) . . ?
C020 C01M H01M 118.5 . . ?
N11 C01N C012 115.6(2) . . ?
N11 C01N C027 121.6(2) . . ?
C027 C01N C012 122.8(2) . . ?
N17 C12 C02I 179.4(3) . . ?
N11 C01P H01P 118.8 . . ?
N11 C01P C02G 122.3(2) . . ?
C02G C01P H01P 118.8 . . ?
N23 C01Q H01Q 118.4 . . ?
N23 C01Q C02E 123.2(2) . . ?
C02E C01Q H01Q 118.4 . . ?
N16 C01R H01R 126.4 . . ?
C017 C01R N16 107.2(2) . . ?
C017 C01R H01R 126.4 . . ?
C016 C01T H01T 120.7 . . ?
C026 C01T C016 118.6(2) . . ?
C026 C01T H01T 120.7 . . ?
C015 C01U H01U 120.9 . . ?
C015 C01U C01Z 118.3(2) . . ?
C01Z C01U H01U 120.9 . . ?
C00Z C01V H01V 120.1 . . ?
C02F C01V C00Z 119.8(2) . . ?
C02F C01V H01V 120.1 . . ?
C01J C01W H01W 120.1 . . ?
C01J C01W C028 119.7(2) . . ?
C028 C01W H01W 120.1 . . ?
C01E C01X H01X 120.2 . . ?
C01E C01X C023 119.6(2) . . ?
C023 C01X H01X 120.2 . . ?
N21 C01Y H01Y 118.9 . . ?
N21 C01Y C023 122.3(2) . . ?
C023 C01Y H01Y 118.9 . . ?
C01I C01Z H01Z 119.5 . . ?
C01U C01Z C01I 121.0(2) . . ?
C01U C01Z H01Z 119.5 . . ?
C01M C020 H020 120.4 . . ?
C01M C020 C02F 119.2(2) . . ?
C02F C020 H020 120.4 . . ?
C01L C021 H021 120.8 . . ?
C01L C021 C025 118.4(2) . . ?
C025 C021 H021 120.8 . . ?
C22 C022 H02A 109.5 . . ?
C22 C022 H02B 109.5 . . ?
C22 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01X C023 H023 120.5 . . ?
C01Y C023 C01X 119.0(3) . . ?
C01Y C023 H023 120.5 . . ?
C01C C024 H024 120.7 . . ?
C01C C024 C02D 118.7(3) . . ?
C02D C024 H024 120.7 . . ?
C014 C025 C021 118.8(3) . . ?
C014 C025 H025 120.6 . . ?
C021 C025 H025 120.6 . . ?
C01G C026 H026 120.5 . . ?
C01T C026 C01G 118.9(2) . . ?
C01T C026 H026 120.5 . . ?
C01N C027 H027 120.1 . . ?
C029 C027 C01N 119.9(2) . . ?
C029 C027 H027 120.1 . . ?
C01W C028 H028 120.7 . . ?
C02E C028 C01W 118.6(2) . . ?
C02E C028 H028 120.7 . . ?
C027 C029 H029 121.0 . . ?
C02G C029 C027 118.1(3) . . ?
C02G C029 H029 121.0 . . ?
N26 C02A H02D 109.5 . . ?
N26 C02A H02E 109.5 . . ?
N26 C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C01H C02B H02G 120.6 . . ?
C02D C02B C01H 118.9(2) . . ?
C02D C02B H02G 120.6 . . ?
N26 C02C H02H 126.4 . . ?
C01K C02C N26 107.1(2) . . ?
C01K C02C H02H 126.4 . . ?
C024 C02D H02I 119.7 . . ?
C02B C02D C024 120.6(2) . . ?
C02B C02D H02I 119.7 . . ?
C01Q C02E H02J 120.5 . . ?
C028 C02E C01Q 119.1(2) . . ?
C028 C02E H02J 120.5 . . ?
C01V C02F C020 118.7(2) . . ?
C01V C02F H02K 120.6 . . ?
C020 C02F H02K 120.6 . . ?
C01P C02G C029 120.3(3) . . ?
C01P C02G H02L 119.8 . . ?
C029 C02G H02L 119.8 . . ?
N16 C02H H02M 109.5 . . ?
N16 C02H H02N 109.5 . . ?
N16 C02H H02O 109.5 . . ?
H02M C02H H02N 109.5 . . ?
H02M C02H H02O 109.5 . . ?
H02N C02H H02O 109.5 . . ?
C12 C02I H02P 109.5 . . ?
C12 C02I H02Q 109.5 . . ?
C12 C02I H02R 109.5 . . ?
H02P C02I H02Q 109.5 . . ?
H02P C02I H02R 109.5 . . ?
H02Q C02I H02R 109.5 . . ?

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
Ru2 N24 C00Y C01D 2.6(3) . . . . ?
Ru2 N24 C00Y C01G -177.06(17) . . . . ?
Ru2 N24 C016 C01T 175.45(19) . . . . ?
Ru2 N21 C013 C01E -178.99(17) . . . . ?
Ru2 N21 C013 C01H 5.6(2) . . . . ?
Ru2 N21 C01Y C023 -178.59(17) . . . . ?
Ru2 N23 C01J C01C 5.2(2) . . . . ?
Ru2 N23 C01J C01W -174.47(18) . . . . ?
Ru2 N23 C01Q C02E 170.97(19) . . . . ?
Ru2 N22 C01C C01J 2.3(3) . . . . ?
Ru2 N22 C01C C024 -174.34(17) . . . . ?
Ru2 N22 C01H C013 -8.0(3) . . . . ?
Ru2 N22 C01H C02B 174.15(17) . . . . ?
Ru1 N13 C00Z C015 -8.7(3) . . . . ?
Ru1 N13 C00Z C01V 176.30(18) . . . . ?
Ru1 N13 C01M C020 -177.30(18) . . . . ?
Ru1 N12 C012 C01I 178.85(17) . . . . ?
Ru1 N12 C012 C01N 1.3(3) . . . . ?
Ru1 N12 C015 C00Z 4.2(3) . . . . ?
Ru1 N12 C015 C01U -179.12(17) . . . . ?
Ru1 N14 C014 C025 -175.6(2) . . . . ?
Ru1 N14 C018 C01F -1.9(3) . . . . ?
Ru1 N14 C018 C01L 177.89(17) . . . . ?
Ru1 N11 C01N C012 -4.8(3) . . . . ?
Ru1 N11 C01N C027 177.0(2) . . . . ?
Ru1 N11 C01P C02G -175.4(2) . . . . ?
N24 C00Y C01D N25 -53.0(3) . . . . ?
N24 C00Y C01G C026 0.5(4) . . . . ?
N24 C016 C01T C026 2.8(4) . . . . ?
N21 C013 C01E C01X -3.0(4) . . . . ?
N21 C013 C01H N22 1.1(3) . . . . ?
N21 C013 C01H C02B 178.7(2) . . . . ?
N21 C01Y C023 C01X 0.2(4) . . . . ?
N13 C00Z C015 N12 3.4(3) . . . . ?
N13 C00Z C015 C01U -173.1(2) . . . . ?
N13 C00Z C01V C02F 2.0(4) . . . . ?
N13 C01M C020 C02F -0.9(4) . . . . ?
N12 C012 C01I C01Z 0.6(4) . . . . ?
N12 C012 C01N N11 2.5(3) . . . . ?
N12 C012 C01N C027 -179.3(2) . . . . ?
N12 C015 C01U C01Z -0.1(4) . . . . ?
N23 C01J C01W C028 2.2(4) . . . . ?
N23 C01Q C02E C028 2.4(4) . . . . ?
N22 C01C C01J N23 -5.0(3) . . . . ?
N22 C01C C01J C01W 174.7(2) . . . . ?
N22 C01C C024 C02D -0.6(4) . . . . ?
N22 C01H C02B C02D 1.0(4) . . . . ?
N15 C017 C01R N16 -0.1(3) . . . . ?
N14 C014 C025 C021 -2.5(4) . . . . ?
N14 C018 C01F N15 51.7(3) . . . . ?
N14 C018 C01L C021 -2.3(4) . . . . ?
N11 C01N C027 C029 -1.2(4) . . . . ?
N11 C01P C02G C029 -0.9(5) . . . . ?
N25 C01K C02C N26 -0.3(3) . . . . ?
C00Y N24 C016 C01T -2.7(4) . . . . ?
C00Y C01G C026 C01T -0.4(4) . . . . ?
C00Z N13 C01M C020 5.9(3) . . . . ?
C00Z C015 C01U C01Z 176.1(2) . . . . ?
C00Z C01V C02F C020 3.1(4) . . . . ?
C21 N25 C01D C00Y 54.0(3) . . . . ?
C21 N25 C01K C02C 0.2(3) . . . . ?
C21 N26 C02C C01K 0.3(3) . . . . ?
C11 N15 C017 C01R 0.0(3) . . . . ?
C11 N15 C01F C018 -54.8(3) . . . . ?
C11 N16 C01R C017 0.2(3) . . . . ?
C012 N12 C015 C00Z -175.5(2) . . . . ?
C012 N12 C015 C01U 1.2(3) . . . . ?
C012 C01I C01Z C01U 0.4(4) . . . . ?
C012 C01N C027 C029 -179.3(3) . . . . ?
C013 N21 C01Y C023 -5.7(3) . . . . ?
C013 C01E C01X C023 -2.7(4) . . . . ?
C013 C01H C02B C02D -176.5(2) . . . . ?
C014 N14 C018 C01F -179.5(2) . . . . ?
C014 N14 C018 C01L 0.3(3) . . . . ?
C015 N12 C012 C01I -1.4(3) . . . . ?
C015 N12 C012 C01N -179.0(2) . . . . ?
C015 C00Z C01V C02F -172.6(2) . . . . ?
C015 C01U C01Z C01I -0.7(4) . . . . ?
C016 N24 C00Y C01D -179.3(2) . . . . ?
C016 N24 C00Y C01G 1.0(3) . . . . ?
C016 C01T C026 C01G -1.1(4) . . . . ?
C017 N15 C11 Ru1 -177.29(16) . . . . ?
C017 N15 C11 N16 0.1(3) . . . . ?
C017 N15 C01F C018 125.6(2) . . . . ?
C018 N14 C014 C025 2.1(4) . . . . ?
C018 C01L C021 C025 1.9(4) . . . . ?
C01C N22 C01H C013 173.4(2) . . . . ?
C01C N22 C01H C02B -4.4(3) . . . . ?
C01C C01J C01W C028 -177.5(2) . . . . ?
C01C C024 C02D C02B -2.7(4) . . . . ?
C01D N25 C21 Ru2 -0.9(3) . . . . ?
C01D N25 C21 N26 -178.1(2) . . . . ?
C01D N25 C01K C02C 178.2(2) . . . . ?
C01D C00Y C01G C026 -179.1(2) . . . . ?
C01E C013 C01H N22 -174.2(2) . . . . ?
C01E C013 C01H C02B 3.5(4) . . . . ?
C01E C01X C023 C01Y 4.1(4) . . . . ?
C01F N15 C11 Ru1 3.1(3) . . . . ?
C01F N15 C11 N16 -179.6(2) . . . . ?
C01F N15 C017 C01R 179.7(2) . . . . ?
C01F C018 C01L C021 177.5(2) . . . . ?
C01G C00Y C01D N25 126.7(2) . . . . ?
C01H N22 C01C C01J -179.2(2) . . . . ?
C01H N22 C01C C024 4.2(3) . . . . ?
C01H C013 C01E C01X 172.0(2) . . . . ?
C01H C02B C02D C024 2.5(4) . . . . ?
C01I C012 C01N N11 -174.9(2) . . . . ?
C01I C012 C01N C027 3.3(4) . . . . ?
C01J N23 C01Q C02E -1.6(4) . . . . ?
C01J C01C C024 C02D -176.7(2) . . . . ?
C01J C01W C028 C02E -1.3(4) . . . . ?
C01K N25 C21 Ru2 177.12(17) . . . . ?
C01K N25 C21 N26 0.0(3) . . . . ?
C01K N25 C01D C00Y -123.8(2) . . . . ?
C01L C018 C01F N15 -128.1(2) . . . . ?
C01L C021 C025 C014 0.3(4) . . . . ?
C01M N13 C00Z C015 168.6(2) . . . . ?
C01M N13 C00Z C01V -6.4(3) . . . . ?
C01M C020 C02F C01V -3.7(4) . . . . ?
C01N N11 C01P C02G 0.8(4) . . . . ?
C01N C012 C01I C01Z 177.8(2) . . . . ?
C01N C027 C029 C02G 1.0(4) . . . . ?
C01P N11 C01N C012 178.5(2) . . . . ?
C01P N11 C01N C027 0.3(4) . . . . ?
C01Q N23 C01J C01C 178.9(2) . . . . ?
C01Q N23 C01J C01W -0.8(3) . . . . ?
C01R N16 C11 Ru1 176.63(19) . . . . ?
C01R N16 C11 N15 -0.1(3) . . . . ?
C01V C00Z C015 N12 178.3(2) . . . . ?
C01V C00Z C015 C01U 1.8(4) . . . . ?
C01W C028 C02E C01Q -0.9(4) . . . . ?
C01Y N21 C013 C01E 7.1(3) . . . . ?
C01Y N21 C013 C01H -168.33(19) . . . . ?
C024 C01C C01J N23 171.4(2) . . . . ?
C024 C01C C01J C01W -8.9(4) . . . . ?
C027 C029 C02G C01P -0.1(5) . . . . ?
C02A N26 C21 Ru2 2.6(4) . . . . ?
C02A N26 C21 N25 179.1(3) . . . . ?
C02A N26 C02C C01K -179.0(3) . . . . ?
C02C N26 C21 Ru2 -176.6(2) . . . . ?
C02C N26 C21 N25 -0.1(3) . . . . ?
C02H N16 C11 Ru1 -3.3(4) . . . . ?
C02H N16 C11 N15 179.9(2) . . . . ?
C02H N16 C01R C017 -179.9(2) . . . . ?

_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 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wt-53-bph4
_database_code_depnum_ccdc_archive 'CCDC 2143540'
loop_
_audit_author_name
_audit_author_address
'Taito WATANABE'
;Osaka University
Japan
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        RuC(BPh4)2
_chemical_formula_moiety         'C27 H25 N7 Ru, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H65 B2 N7 Ru'
_chemical_formula_weight         1187.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N B O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   40.5571(6)
_cell_length_b                   24.8192(4)
_cell_length_c                   24.1742(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24333.6(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    36594
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.3850
_cell_measurement_theta_min      1.8860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
56 -6 -5 0.0873
7 34 -8 0.0372
-55 8 5 0.0724
-1 -34 7 0.0244
55 -4 8 0.0824
-18 10 31 0.0624
30 -10 -27 0.0867
-31 -4 -28 0.0741

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.069
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
55.7618 -5.6708 -5.2805 -0.0212 -0.0470 0.9987
6.7136 33.8722 -7.5496 -0.4293 -0.9012 -0.0589
-55.1468 7.9619 4.7513 -0.0081 -0.0146 -0.9999
-0.9568 -34.2493 6.9628 0.4245 0.8910 0.1610
55.3034 -4.2680 7.7211 0.3380 -0.1618 0.9271
-18.2515 9.6524 30.8762 0.7831 -0.3725 -0.4980
29.6796 -10.0730 -27.4103 -0.6631 0.3153 0.6788
-31.1384 -3.5236 -28.3767 -0.8335 0.3973 -0.3840

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            86451
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.283
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  86.00   0.50   90.00    --   11.89  57.00 -90.00  188
  2  ω    -20.00  92.00   0.50   90.00    --   11.89  19.00-164.00  224
  3  ω    -10.00  19.00   0.50   90.00    --  -11.66 -99.00 -60.00   58
  4  ω    -24.00   4.00   0.50   90.00    --  -11.66 -99.00-180.00   56
  5  ω    -77.00  11.00   0.50   90.00    --  -11.66 -38.00 -90.00  176
  6  ω    -65.00  38.00   0.50   90.00    --   11.89 -19.00  27.00  206
  7  ω    -25.00   7.00   0.50   90.00    --  -11.66 -99.00 150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016318000
_diffrn_orient_matrix_UB_12      -0.0066656000
_diffrn_orient_matrix_UB_13      0.0284099000
_diffrn_orient_matrix_UB_21      -0.0041740000
_diffrn_orient_matrix_UB_22      -0.0271285500
_diffrn_orient_matrix_UB_23      -0.0060522500
_diffrn_orient_matrix_UB_31      0.0168926000
_diffrn_orient_matrix_UB_32      -0.0060368000
_diffrn_orient_matrix_UB_33      -0.0042565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                14177
_reflns_number_total             16620
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.303
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         16620
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+25.8171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C105(H105), C117(H117), C106(H106), C118(H118), C220(H220), C109(H109),
 C104(H104), C10(H10), C115(H115), C13(H13), C3(H3), C203(H203), C214(H214),
 C212(H212), C14(H14), C4(H4), C102(H102), C22(H22), C218(H218), C111(H111),
 C108(H108), C202(H202), C116(H116), C221(H221), C24(H24), C7(H7), C120(H120),
 C204(H204), C211(H211), C103(H103), C23(H23), C112(H112), C206(H206),
 C216(H216), C110(H110), C12(H12), C11(H11), C208(H208), C122(H122), C17(H17),
 C114(H114), C25(H25), C215(H215), C222(H222), C217(H217), C210(H210), C18(H18),
  C123(H123), C205(H205), C9(H9), C124(H124), C224(H224), C223(H223), C8(H8),
 C19(H19), C121(H121), C209(H209)
3.c Idealised Me refined with riding coordinates:
 C026(H02A,H02B,H02C)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51337(2) 0.76155(2) 0.49920(2) 0.02898(9) Uani 1 1 d . . . . .
N7 N 0.50837(9) 0.84175(17) 0.52173(19) 0.0389(9) Uani 1 1 d . . . . .
N3 N 0.56467(9) 0.76971(15) 0.50974(16) 0.0315(8) Uani 1 1 d . . . . .
N6 N 0.49612(10) 0.74282(17) 0.57780(18) 0.0365(9) Uani 1 1 d . . . . .
N2 N 0.54655(10) 0.65474(16) 0.50841(18) 0.0396(9) Uani 1 1 d . . . . .
N4 N 0.51212(9) 0.78476(15) 0.41685(18) 0.0342(8) Uani 1 1 d . . . . .
C16 C 0.45473(11) 0.77718(19) 0.4351(2) 0.0373(10) Uani 1 1 d . . . . .
N1 N 0.50574(11) 0.64536(17) 0.4540(2) 0.0433(10) Uani 1 1 d . . . . .
C21 C 0.46272(12) 0.7329(2) 0.5783(2) 0.0419(12) Uani 1 1 d . . . . .
C101 C 0.40082(10) 0.55266(17) 0.41830(18) 0.0290(8) Uani 1 1 d . . . . .
C105 C 0.44417(11) 0.5269(2) 0.3521(2) 0.0357(10) Uani 1 1 d . . . . .
H105 H 0.4597 0.5017 0.3404 0.043 Uiso 1 1 calc R U . . .
N5 N 0.46569(9) 0.75927(16) 0.48414(18) 0.0361(10) Uani 1 1 d . . . . .
C107 C 0.35327(11) 0.48633(17) 0.4579(2) 0.0314(9) Uani 1 1 d . . . . .
C117 C 0.45654(13) 0.5336(3) 0.5711(2) 0.0451(12) Uani 1 1 d . . . . .
H117 H 0.4770 0.5504 0.5724 0.054 Uiso 1 1 calc R U . . .
C106 C 0.42505(12) 0.51669(18) 0.3987(2) 0.0338(10) Uani 1 1 d . . . . .
H106 H 0.4284 0.4846 0.4178 0.041 Uiso 1 1 calc R U . . .
C118 C 0.43534(12) 0.5444(2) 0.5287(2) 0.0391(11) Uani 1 1 d . . . . .
H118 H 0.4418 0.5691 0.5020 0.047 Uiso 1 1 calc R U . . .
C213 C 0.36655(13) 1.0037(2) 0.5693(2) 0.0411(11) Uani 1 1 d . . . . .
C15 C 0.48115(12) 0.79384(19) 0.3976(2) 0.0375(10) Uani 1 1 d . . . . .
C220 C 0.43613(13) 0.9375(2) 0.4737(3) 0.0477(12) Uani 1 1 d . . . . .
H220 H 0.4354 0.9017 0.4848 0.057 Uiso 1 1 calc R U . . .
C109 C 0.33587(16) 0.4081(2) 0.4035(3) 0.0519(13) Uani 1 1 d . . . . .
H109 H 0.3398 0.3853 0.3737 0.062 Uiso 1 1 calc R U . . .
C104 C 0.44018(11) 0.5746(2) 0.3228(2) 0.0364(10) Uani 1 1 d . . . . .
H104 H 0.4526 0.5816 0.2913 0.044 Uiso 1 1 calc R U . . .
C10 C 0.57919(11) 0.8176(2) 0.4952(2) 0.0419(10) Uani 1 1 d . . . . .
H10 H 0.5656 0.8457 0.4836 0.050 Uiso 1 1 calc R U . . .
C115 C 0.41723(12) 0.4728(2) 0.6093(2) 0.0390(10) Uani 1 1 d . . . . .
H115 H 0.4108 0.4488 0.6368 0.047 Uiso 1 1 calc R U . . .
C13 C 0.50154(15) 0.8300(2) 0.3126(2) 0.0512(13) Uani 1 1 d . . . . .
H13 H 0.4980 0.8465 0.2786 0.061 Uiso 1 1 calc R U . . .
C3 C 0.52111(15) 0.5950(2) 0.4608(3) 0.0509(14) Uani 1 1 d . . . . .
H3 H 0.5147 0.5629 0.4441 0.061 Uiso 1 1 calc R U . . .
C203 C 0.33969(14) 0.8568(2) 0.4610(3) 0.0509(13) Uani 1 1 d . . . . .
H203 H 0.3334 0.8543 0.4240 0.061 Uiso 1 1 calc R U . . .
C214 C 0.34664(15) 1.0251(2) 0.5278(3) 0.0520(14) Uani 1 1 d . . . . .
H214 H 0.3489 1.0117 0.4920 0.062 Uiso 1 1 calc R U . . .
C219 C 0.41668(11) 0.97526(19) 0.5021(2) 0.0378(9) Uani 1 1 d . . . . .
C212 C 0.43346(12) 0.9826(2) 0.6361(2) 0.0390(11) Uani 1 1 d . . . . .
H212 H 0.4273 1.0181 0.6296 0.047 Uiso 1 1 calc R U . . .
C14 C 0.47527(14) 0.8168(2) 0.3457(2) 0.0459(12) Uani 1 1 d . . . . .
H14 H 0.4538 0.8231 0.3337 0.055 Uiso 1 1 calc R U . . .
C00V C 0.50683(12) 0.8845(2) 0.5377(3) 0.0481(13) Uani 1 1 d . . . . .
C207 C 0.41891(12) 0.9423(2) 0.6043(2) 0.0393(10) Uani 1 1 d . . . . .
C4 C 0.54604(13) 0.60095(19) 0.4946(3) 0.0455(11) Uani 1 1 d . . . . .
H4 H 0.5604 0.5743 0.5069 0.055 Uiso 1 1 calc R U . . .
C5 C 0.57064(12) 0.6787(2) 0.5465(2) 0.0406(11) Uani 1 1 d . . . . .
H5A H 0.5882 0.6528 0.5528 0.049 Uiso 1 1 calc R U . . .
H5B H 0.5599 0.6852 0.5817 0.049 Uiso 1 1 calc R U . . .
C102 C 0.39802(11) 0.60019(18) 0.3881(2) 0.0334(9) Uani 1 1 d . . . . .
H102 H 0.3826 0.6256 0.3994 0.040 Uiso 1 1 calc R U . . .
C22 C 0.44672(14) 0.7183(3) 0.6265(3) 0.0528(14) Uani 1 1 d . . . . .
H22 H 0.4243 0.7107 0.6258 0.063 Uiso 1 1 calc R U . . .
C218 C 0.36110(12) 1.0259(2) 0.6217(2) 0.0410(11) Uani 1 1 d . . . . .
H218 H 0.3730 1.0122 0.6514 0.049 Uiso 1 1 calc R U . . .
C111 C 0.30308(12) 0.4350(2) 0.4794(3) 0.0468(13) Uani 1 1 d . . . . .
H111 H 0.2844 0.4305 0.5013 0.056 Uiso 1 1 calc R U . . .
C108 C 0.35760(13) 0.4506(2) 0.4148(2) 0.0439(11) Uani 1 1 d . . . . .
H108 H 0.3759 0.4550 0.3920 0.053 Uiso 1 1 calc R U . . .
C202 C 0.36120(12) 0.8978(2) 0.4787(2) 0.0417(11) Uani 1 1 d . . . . .
H202 H 0.3692 0.9220 0.4526 0.050 Uiso 1 1 calc R U . . .
C6 C 0.58556(12) 0.7300(2) 0.5269(2) 0.0386(10) Uani 1 1 d . . . . .
C116 C 0.44759(13) 0.4977(2) 0.6122(2) 0.0405(11) Uani 1 1 d . . . . .
H116 H 0.4619 0.4904 0.6414 0.049 Uiso 1 1 calc R U . . .
C221 C 0.45645(13) 0.9516(3) 0.4293(3) 0.0510(13) Uani 1 1 d . . . . .
H221 H 0.4684 0.9251 0.4109 0.061 Uiso 1 1 calc R U . . .
C201 C 0.37117(12) 0.9037(2) 0.5335(2) 0.0412(11) Uani 1 1 d . . . . .
C24 C 0.49722(14) 0.7281(3) 0.6752(3) 0.0507(13) Uani 1 1 d . . . . .
H24 H 0.5092 0.7275 0.7080 0.061 Uiso 1 1 calc R U . . .
C7 C 0.61946(13) 0.7373(2) 0.5281(2) 0.0475(13) Uani 1 1 d . . . . .
H7 H 0.6330 0.7091 0.5393 0.057 Uiso 1 1 calc R U . . .
C113 C 0.40408(11) 0.51988(17) 0.52344(19) 0.0303(9) Uani 1 1 d . . . . .
C120 C 0.36267(12) 0.61645(19) 0.5441(2) 0.0396(11) Uani 1 1 d . . . . .
H120 H 0.3807 0.6067 0.5656 0.048 Uiso 1 1 calc R U . . .
C204 C 0.32813(13) 0.8207(2) 0.4993(3) 0.0537(13) Uani 1 1 d . . . . .
H204 H 0.3136 0.7937 0.4883 0.064 Uiso 1 1 calc R U . . .
C211 C 0.45681(13) 0.9726(2) 0.6773(2) 0.0457(12) Uani 1 1 d . . . . .
H211 H 0.4652 1.0009 0.6982 0.055 Uiso 1 1 calc R U . . .
C103 C 0.41732(12) 0.61139(19) 0.3417(2) 0.0374(10) Uani 1 1 d . . . . .
H103 H 0.4147 0.6440 0.3233 0.045 Uiso 1 1 calc R U . . .
C119 C 0.35654(10) 0.58794(16) 0.4944(2) 0.0319(9) Uani 1 1 d . . . . .
C23 C 0.46366(15) 0.7149(3) 0.6745(3) 0.0562(15) Uani 1 1 d . . . . .
H23 H 0.4531 0.7039 0.7068 0.067 Uiso 1 1 calc R U . . .
C112 C 0.32500(12) 0.4772(2) 0.4905(2) 0.0416(11) Uani 1 1 d . . . . .
H112 H 0.3208 0.4999 0.5203 0.050 Uiso 1 1 calc R U . . .
C2 C 0.47742(16) 0.6530(2) 0.4193(3) 0.0560(15) Uani 1 1 d . . . . .
H2A H 0.4722 0.6198 0.4011 0.084 Uiso 1 1 calc R U . . .
H2B H 0.4821 0.6802 0.3922 0.084 Uiso 1 1 calc R U . . .
H2C H 0.4590 0.6642 0.4415 0.084 Uiso 1 1 calc R U . . .
C206 C 0.35858(13) 0.8657(2) 0.5706(3) 0.0482(13) Uani 1 1 d . . . . .
H206 H 0.3641 0.8682 0.6078 0.058 Uiso 1 1 calc R U . . .
C216 C 0.31995(15) 1.0868(2) 0.5898(3) 0.0554(15) Uani 1 1 d . . . . .
H216 H 0.3048 1.1141 0.5967 0.067 Uiso 1 1 calc R U . . .
C110 C 0.30895(14) 0.4005(2) 0.4365(3) 0.0493(14) Uani 1 1 d . . . . .
H110 H 0.2947 0.3720 0.4298 0.059 Uiso 1 1 calc R U . . .
C12 C 0.53260(14) 0.8189(2) 0.3295(2) 0.0481(12) Uani 1 1 d . . . . .
H12 H 0.5505 0.8263 0.3066 0.058 Uiso 1 1 calc R U . . .
C11 C 0.53743(12) 0.7962(2) 0.3815(2) 0.0414(11) Uani 1 1 d . . . . .
H11 H 0.5589 0.7885 0.3928 0.050 Uiso 1 1 calc R U . . .
C208 C 0.43118(14) 0.8900(2) 0.6147(3) 0.0486(13) Uani 1 1 d . . . . .
H208 H 0.4231 0.8615 0.5937 0.058 Uiso 1 1 calc R U . . .
C122 C 0.31585(14) 0.6746(2) 0.5302(3) 0.0518(15) Uani 1 1 d . . . . .
H122 H 0.3026 0.7030 0.5419 0.062 Uiso 1 1 calc R U . . .
C17 C 0.42084(12) 0.7752(2) 0.4239(3) 0.0495(13) Uani 1 1 d . . . . .
H17 H 0.4125 0.7869 0.3902 0.059 Uiso 1 1 calc R U . . .
B1 B 0.37889(12) 0.53674(19) 0.4732(2) 0.0297(10) Uani 1 1 d . . . . .
C114 C 0.39645(11) 0.48375(18) 0.5655(2) 0.0342(10) Uani 1 1 d . . . . .
H114 H 0.3763 0.4660 0.5640 0.041 Uiso 1 1 calc R U . . .
C25 C 0.51204(12) 0.7420(2) 0.6264(2) 0.0429(12) Uani 1 1 d . . . . .
H25 H 0.5342 0.7513 0.6269 0.052 Uiso 1 1 calc R U . . .
C215 C 0.32327(16) 1.0660(3) 0.5372(3) 0.0634(17) Uani 1 1 d . . . . .
H215 H 0.3102 1.0788 0.5084 0.076 Uiso 1 1 calc R U . . .
C20 C 0.44569(12) 0.7433(2) 0.5252(3) 0.0435(12) Uani 1 1 d . . . . .
C222 C 0.45876(13) 1.0046(3) 0.4130(2) 0.0488(13) Uani 1 1 d . . . . .
H222 H 0.4726 1.0144 0.3840 0.059 Uiso 1 1 calc R U . . .
C217 C 0.33886(14) 1.0673(2) 0.6315(3) 0.0494(13) Uani 1 1 d . . . . .
H217 H 0.3369 1.0816 0.6669 0.059 Uiso 1 1 calc R U . . .
C210 C 0.46730(14) 0.9208(3) 0.6867(3) 0.0558(15) Uani 1 1 d . . . . .
H210 H 0.4827 0.9136 0.7142 0.067 Uiso 1 1 calc R U . . .
C18 C 0.40024(13) 0.7553(3) 0.4644(3) 0.0572(16) Uani 1 1 d . . . . .
H18 H 0.3778 0.7521 0.4570 0.069 Uiso 1 1 calc R U . . .
C123 C 0.30916(13) 0.6483(2) 0.4817(3) 0.0492(14) Uani 1 1 d . . . . .
H123 H 0.2913 0.6590 0.4601 0.059 Uiso 1 1 calc R U . . .
C205 C 0.33772(15) 0.8239(2) 0.5530(3) 0.0546(14) Uani 1 1 d . . . . .
H205 H 0.3304 0.7983 0.5783 0.066 Uiso 1 1 calc R U . . .
C9 C 0.61285(12) 0.8264(2) 0.4967(3) 0.0465(11) Uani 1 1 d . . . . .
H9 H 0.6214 0.8597 0.4865 0.056 Uiso 1 1 calc R U . . .
C124 C 0.32906(12) 0.6054(2) 0.4646(2) 0.0403(11) Uani 1 1 d . . . . .
H124 H 0.3238 0.5876 0.4319 0.048 Uiso 1 1 calc R U . . .
C224 C 0.41983(16) 1.0278(2) 0.4842(2) 0.0484(13) Uani 1 1 d . . . . .
H224 H 0.4077 1.0544 0.5021 0.058 Uiso 1 1 calc R U . . .
C026 C 0.50607(16) 0.9388(3) 0.5574(4) 0.080(3) Uani 1 1 d . . . . .
H02A H 0.5154 0.9622 0.5299 0.119 Uiso 1 1 calc R U . . .
H02B H 0.5186 0.9415 0.5909 0.119 Uiso 1 1 calc R U . . .
H02C H 0.4837 0.9492 0.5644 0.119 Uiso 1 1 calc R U . . .
C223 C 0.44030(17) 1.0430(3) 0.4402(3) 0.0560(15) Uani 1 1 d . . . . .
H223 H 0.4415 1.0789 0.4294 0.067 Uiso 1 1 calc R U . . .
C8 C 0.63341(13) 0.7858(3) 0.5132(2) 0.0487(13) Uani 1 1 d . . . . .
H8 H 0.6561 0.7908 0.5143 0.058 Uiso 1 1 calc R U . . .
B2 B 0.39324(13) 0.9561(2) 0.5533(3) 0.0356(11) Uani 1 1 d . . . . .
C1 C 0.52125(11) 0.68235(18) 0.48420(19) 0.0315(9) Uani 1 1 d . . . . .
C19 C 0.41168(13) 0.7401(3) 0.5149(3) 0.0533(15) Uani 1 1 d . . . . .
H19 H 0.3973 0.7279 0.5421 0.064 Uiso 1 1 calc R U . . .
C121 C 0.34265(13) 0.6586(2) 0.5617(3) 0.0488(13) Uani 1 1 d . . . . .
H121 H 0.3473 0.6761 0.5948 0.059 Uiso 1 1 calc R U . . .
C209 C 0.45465(16) 0.8793(3) 0.6546(3) 0.0579(15) Uani 1 1 d . . . . .
H209 H 0.4620 0.8442 0.6600 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N7 2.074(4) . ?
Ru1 N3 2.106(4) . ?
Ru1 N6 2.077(4) . ?
Ru1 N4 2.073(4) . ?
Ru1 N5 1.969(4) . ?
Ru1 C1 2.024(4) . ?
N7 C00V 1.131(7) . ?
N3 C10 1.372(6) . ?
N3 C6 1.364(6) . ?
N6 C21 1.377(6) . ?
N6 C25 1.340(7) . ?
N2 C4 1.376(6) . ?
N2 C5 1.468(7) . ?
N2 C1 1.366(6) . ?
N4 C15 1.358(6) . ?
N4 C11 1.365(7) . ?
C16 N5 1.342(7) . ?
C16 C15 1.463(8) . ?
C16 C17 1.402(7) . ?
N1 C3 1.407(7) . ?
N1 C2 1.435(7) . ?
N1 C1 1.331(6) . ?
C21 C22 1.382(8) . ?
C21 C20 1.480(8) . ?
C101 C106 1.410(6) . ?
C101 C102 1.392(6) . ?
C101 B1 1.646(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.391(7) . ?
C105 C104 1.388(7) . ?
N5 C20 1.341(7) . ?
C107 C108 1.381(7) . ?
C107 C112 1.409(7) . ?
C107 B1 1.668(7) . ?
C117 H117 0.9300 . ?
C117 C118 1.364(7) . ?
C117 C116 1.383(8) . ?
C106 H106 0.9300 . ?
C118 H118 0.9300 . ?
C118 C113 1.412(7) . ?
C213 C214 1.394(8) . ?
C213 C218 1.398(8) . ?
C213 B2 1.649(7) . ?
C15 C14 1.399(8) . ?
C220 H220 0.9300 . ?
C220 C219 1.405(8) . ?
C220 C221 1.396(8) . ?
C109 H109 0.9300 . ?
C109 C108 1.401(7) . ?
C109 C110 1.366(9) . ?
C104 H104 0.9300 . ?
C104 C103 1.379(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(7) . ?
C115 H115 0.9300 . ?
C115 C116 1.379(7) . ?
C115 C114 1.381(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(9) . ?
C13 C12 1.352(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.309(9) . ?
C203 H203 0.9300 . ?
C203 C202 1.407(7) . ?
C203 C204 1.371(9) . ?
C214 H214 0.9300 . ?
C214 C215 1.406(8) . ?
C219 C224 1.381(7) . ?
C219 B2 1.630(8) . ?
C212 H212 0.9300 . ?
C212 C207 1.394(7) . ?
C212 C211 1.395(8) . ?
C14 H14 0.9300 . ?
C00V C026 1.430(8) . ?
C207 C208 1.412(8) . ?
C207 B2 1.650(7) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.487(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.396(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(9) . ?
C218 H218 0.9300 . ?
C218 C217 1.387(8) . ?
C111 H111 0.9300 . ?
C111 C112 1.399(7) . ?
C111 C110 1.366(9) . ?
C108 H108 0.9300 . ?
C202 H202 0.9300 . ?
C202 C201 1.394(8) . ?
C6 C7 1.387(7) . ?
C116 H116 0.9300 . ?
C221 H221 0.9300 . ?
C221 C222 1.377(9) . ?
C201 C206 1.397(8) . ?
C201 B2 1.649(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.400(8) . ?
C24 C25 1.368(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(9) . ?
C113 B1 1.641(7) . ?
C113 C114 1.390(7) . ?
C120 H120 0.9300 . ?
C120 C119 1.415(7) . ?
C120 C121 1.390(7) . ?
C204 H204 0.9300 . ?
C204 C205 1.359(10) . ?
C211 H211 0.9300 . ?
C211 C210 1.373(9) . ?
C103 H103 0.9300 . ?
C119 B1 1.643(6) . ?
C119 C124 1.397(7) . ?
C23 H23 0.9300 . ?
C112 H112 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C206 H206 0.9300 . ?
C206 C205 1.404(8) . ?
C216 H216 0.9300 . ?
C216 C215 1.379(10) . ?
C216 C217 1.357(9) . ?
C110 H110 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.393(8) . ?
C11 H11 0.9300 . ?
C208 H208 0.9300 . ?
C208 C209 1.382(8) . ?
C122 H122 0.9300 . ?
C122 C123 1.370(9) . ?
C122 C121 1.385(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(9) . ?
C114 H114 0.9300 . ?
C25 H25 0.9300 . ?
C215 H215 0.9300 . ?
C20 C19 1.404(7) . ?
C222 H222 0.9300 . ?
C222 C223 1.380(9) . ?
C217 H217 0.9300 . ?
C210 H210 0.9300 . ?
C210 C209 1.387(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(10) . ?
C123 H123 0.9300 . ?
C123 C124 1.399(7) . ?
C205 H205 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.367(8) . ?
C124 H124 0.9300 . ?
C224 H224 0.9300 . ?
C224 C223 1.400(8) . ?
C026 H02A 0.9600 . ?
C026 H02B 0.9600 . ?
C026 H02C 0.9600 . ?
C223 H223 0.9300 . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C121 H121 0.9300 . ?
C209 H209 0.9300 . ?

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
N7 Ru1 N3 88.43(14) . . ?
N7 Ru1 N6 86.65(17) . . ?
N6 Ru1 N3 104.10(15) . . ?
N4 Ru1 N7 89.03(17) . . ?
N4 Ru1 N3 96.53(15) . . ?
N4 Ru1 N6 158.78(15) . . ?
N5 Ru1 N7 88.85(16) . . ?
N5 Ru1 N3 174.66(17) . . ?
N5 Ru1 N6 80.32(17) . . ?
N5 Ru1 N4 78.83(16) . . ?
N5 Ru1 C1 95.39(17) . . ?
C1 Ru1 N7 174.07(18) . . ?
C1 Ru1 N3 87.66(16) . . ?
C1 Ru1 N6 89.99(17) . . ?
C1 Ru1 N4 95.84(17) . . ?
C00V N7 Ru1 174.7(5) . . ?
C10 N3 Ru1 118.4(3) . . ?
C6 N3 Ru1 125.5(3) . . ?
C6 N3 C10 115.9(4) . . ?
C21 N6 Ru1 112.3(3) . . ?
C25 N6 Ru1 130.0(3) . . ?
C25 N6 C21 117.6(5) . . ?
C4 N2 C5 123.7(4) . . ?
C1 N2 C4 111.8(4) . . ?
C1 N2 C5 124.4(4) . . ?
C15 N4 Ru1 113.5(3) . . ?
C15 N4 C11 116.5(4) . . ?
C11 N4 Ru1 129.8(3) . . ?
N5 C16 C15 113.5(4) . . ?
N5 C16 C17 118.9(5) . . ?
C17 C16 C15 127.5(5) . . ?
C3 N1 C2 122.7(5) . . ?
C1 N1 C3 109.9(5) . . ?
C1 N1 C2 127.4(4) . . ?
N6 C21 C22 121.1(5) . . ?
N6 C21 C20 114.9(5) . . ?
C22 C21 C20 123.9(5) . . ?
C106 C101 B1 119.7(4) . . ?
C102 C101 C106 114.6(4) . . ?
C102 C101 B1 125.6(4) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C104 C105 C106 120.2(4) . . ?
C16 N5 Ru1 118.6(3) . . ?
C20 N5 Ru1 117.7(3) . . ?
C20 N5 C16 123.5(4) . . ?
C108 C107 C112 115.0(4) . . ?
C108 C107 B1 124.7(4) . . ?
C112 C107 B1 120.3(4) . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C116 120.0(5) . . ?
C116 C117 H117 120.0 . . ?
C101 C106 H106 118.5 . . ?
C105 C106 C101 123.1(4) . . ?
C105 C106 H106 118.5 . . ?
C117 C118 H118 118.3 . . ?
C117 C118 C113 123.4(5) . . ?
C113 C118 H118 118.3 . . ?
C214 C213 C218 114.3(5) . . ?
C214 C213 B2 119.0(5) . . ?
C218 C213 B2 126.8(5) . . ?
N4 C15 C16 114.7(4) . . ?
N4 C15 C14 122.2(5) . . ?
C14 C15 C16 123.1(4) . . ?
C219 C220 H220 118.6 . . ?
C221 C220 H220 118.6 . . ?
C221 C220 C219 122.8(5) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 H109 120.2 . . ?
C110 C109 C108 119.5(6) . . ?
C105 C104 H104 120.8 . . ?
C103 C104 C105 118.3(4) . . ?
C103 C104 H104 120.8 . . ?
N3 C10 H10 118.2 . . ?
N3 C10 C9 123.6(5) . . ?
C9 C10 H10 118.2 . . ?
C116 C115 H115 120.1 . . ?
C116 C115 C114 119.7(5) . . ?
C114 C115 H115 120.1 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
N1 C3 H3 125.8 . . ?
C4 C3 N1 108.3(5) . . ?
C4 C3 H3 125.8 . . ?
C202 C203 H203 120.7 . . ?
C204 C203 H203 120.7 . . ?
C204 C203 C202 118.6(6) . . ?
C213 C214 H214 118.4 . . ?
C213 C214 C215 123.2(6) . . ?
C215 C214 H214 118.4 . . ?
C220 C219 B2 120.3(4) . . ?
C224 C219 C220 115.1(5) . . ?
C224 C219 B2 124.6(5) . . ?
C207 C212 H212 118.2 . . ?
C207 C212 C211 123.5(5) . . ?
C211 C212 H212 118.2 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
N7 C00V C026 178.0(6) . . ?
C212 C207 C208 114.4(5) . . ?
C212 C207 B2 122.0(4) . . ?
C208 C207 B2 123.1(5) . . ?
N2 C4 H4 127.1 . . ?
C3 C4 N2 105.8(4) . . ?
C3 C4 H4 127.1 . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
N2 C5 C6 114.7(4) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C101 C102 H102 118.5 . . ?
C101 C102 C103 123.0(4) . . ?
C103 C102 H102 118.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C213 C218 H218 118.3 . . ?
C217 C218 C213 123.4(5) . . ?
C217 C218 H218 118.3 . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.3(5) . . ?
C107 C108 C109 123.4(5) . . ?
C107 C108 H108 118.3 . . ?
C109 C108 H108 118.3 . . ?
C203 C202 H202 118.5 . . ?
C201 C202 C203 123.1(5) . . ?
C201 C202 H202 118.5 . . ?
N3 C6 C5 117.6(4) . . ?
N3 C6 C7 121.8(5) . . ?
C7 C6 C5 120.6(5) . . ?
C117 C116 H116 120.4 . . ?
C115 C116 C117 119.1(5) . . ?
C115 C116 H116 120.4 . . ?
C220 C221 H221 120.1 . . ?
C222 C221 C220 119.9(6) . . ?
C222 C221 H221 120.1 . . ?
C202 C201 C206 115.6(5) . . ?
C202 C201 B2 121.0(5) . . ?
C206 C201 B2 123.1(5) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.4(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C118 C113 B1 121.1(4) . . ?
C114 C113 C118 114.3(4) . . ?
C114 C113 B1 124.5(4) . . ?
C119 C120 H120 118.9 . . ?
C121 C120 H120 118.9 . . ?
C121 C120 C119 122.2(5) . . ?
C203 C204 H204 119.7 . . ?
C205 C204 C203 120.6(5) . . ?
C205 C204 H204 119.7 . . ?
C212 C211 H211 120.1 . . ?
C210 C211 C212 119.7(5) . . ?
C210 C211 H211 120.1 . . ?
C104 C103 C102 120.7(4) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C120 C119 B1 123.7(4) . . ?
C124 C119 C120 115.1(4) . . ?
C124 C119 B1 121.2(5) . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C107 C112 H112 119.0 . . ?
C111 C112 C107 122.0(5) . . ?
C111 C112 H112 119.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C201 C206 H206 119.1 . . ?
C201 C206 C205 121.7(6) . . ?
C205 C206 H206 119.1 . . ?
C215 C216 H216 120.1 . . ?
C217 C216 H216 120.1 . . ?
C217 C216 C215 119.7(5) . . ?
C109 C110 C111 119.8(5) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 H110 120.1 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 119.0(5) . . ?
C11 C12 H12 120.5 . . ?
N4 C11 C12 122.9(5) . . ?
N4 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C207 C208 H208 118.5 . . ?
C209 C208 C207 122.9(6) . . ?
C209 C208 H208 118.5 . . ?
C123 C122 H122 120.4 . . ?
C123 C122 C121 119.2(5) . . ?
C121 C122 H122 120.4 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 H17 121.0 . . ?
C101 B1 C107 109.8(4) . . ?
C113 B1 C101 108.8(3) . . ?
C113 B1 C107 111.1(4) . . ?
C113 B1 C119 108.0(4) . . ?
C119 B1 C101 111.4(3) . . ?
C119 B1 C107 107.8(3) . . ?
C115 C114 C113 123.5(4) . . ?
C115 C114 H114 118.3 . . ?
C113 C114 H114 118.3 . . ?
N6 C25 C24 123.2(5) . . ?
N6 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C214 C215 H215 120.5 . . ?
C216 C215 C214 119.1(6) . . ?
C216 C215 H215 120.5 . . ?
N5 C20 C21 114.3(4) . . ?
N5 C20 C19 118.7(5) . . ?
C19 C20 C21 127.0(6) . . ?
C221 C222 H222 120.4 . . ?
C221 C222 C223 119.2(5) . . ?
C223 C222 H222 120.4 . . ?
C218 C217 H217 119.9 . . ?
C216 C217 C218 120.3(6) . . ?
C216 C217 H217 119.9 . . ?
C211 C210 H210 120.4 . . ?
C211 C210 C209 119.1(5) . . ?
C209 C210 H210 120.4 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(5) . . ?
C19 C18 H18 119.0 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C204 C205 C206 120.4(6) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C119 C124 C123 122.9(6) . . ?
C119 C124 H124 118.6 . . ?
C123 C124 H124 118.6 . . ?
C219 C224 H224 118.4 . . ?
C219 C224 C223 123.2(6) . . ?
C223 C224 H224 118.4 . . ?
C00V C026 H02A 109.5 . . ?
C00V C026 H02B 109.5 . . ?
C00V C026 H02C 109.5 . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C222 C223 C224 119.8(6) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.0(5) . . ?
C9 C8 H8 121.0 . . ?
C213 B2 C207 112.8(4) . . ?
C213 B2 C201 106.1(4) . . ?
C219 B2 C213 110.6(4) . . ?
C219 B2 C207 105.0(4) . . ?
C219 B2 C201 109.1(4) . . ?
C201 B2 C207 113.2(4) . . ?
N2 C1 Ru1 121.9(3) . . ?
N1 C1 Ru1 133.9(3) . . ?
N1 C1 N2 104.1(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.6(6) . . ?
C18 C19 H19 120.7 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.4(6) . . ?
C122 C121 H121 119.8 . . ?
C208 C209 C210 120.2(6) . . ?
C208 C209 H209 119.9 . . ?
C210 C209 H209 119.9 . . ?

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 N3 C10 C9 -175.5(5) . . . . ?
Ru1 N3 C6 C5 -8.1(6) . . . . ?
Ru1 N3 C6 C7 174.3(4) . . . . ?
Ru1 N6 C21 C22 178.1(4) . . . . ?
Ru1 N6 C21 C20 -6.3(5) . . . . ?
Ru1 N6 C25 C24 -179.3(4) . . . . ?
Ru1 N4 C15 C16 -9.6(5) . . . . ?
Ru1 N4 C15 C14 171.0(4) . . . . ?
Ru1 N4 C11 C12 -170.3(4) . . . . ?
Ru1 N5 C20 C21 3.9(6) . . . . ?
Ru1 N5 C20 C19 -178.5(4) . . . . ?
N3 C10 C9 C8 0.3(9) . . . . ?
N3 C6 C7 C8 1.5(8) . . . . ?
N6 C21 C22 C23 1.9(9) . . . . ?
N6 C21 C20 N5 1.9(6) . . . . ?
N6 C21 C20 C19 -175.5(5) . . . . ?
N2 C5 C6 N3 51.2(6) . . . . ?
N2 C5 C6 C7 -131.1(5) . . . . ?
N4 C15 C14 C13 1.0(8) . . . . ?
C16 N5 C20 C21 -171.3(4) . . . . ?
C16 N5 C20 C19 6.4(8) . . . . ?
C16 C15 C14 C13 -178.3(5) . . . . ?
C16 C17 C18 C19 3.0(9) . . . . ?
N1 C3 C4 N2 -0.7(7) . . . . ?
C21 N6 C25 C24 4.8(8) . . . . ?
C21 C22 C23 C24 2.1(10) . . . . ?
C21 C20 C19 C18 174.9(5) . . . . ?
C101 C102 C103 C104 1.0(7) . . . . ?
C105 C104 C103 C102 -1.8(7) . . . . ?
N5 C16 C15 N4 4.6(6) . . . . ?
N5 C16 C15 C14 -176.0(5) . . . . ?
N5 C16 C17 C18 0.7(8) . . . . ?
N5 C20 C19 C18 -2.4(9) . . . . ?
C117 C118 C113 B1 176.9(5) . . . . ?
C117 C118 C113 C114 0.3(7) . . . . ?
C106 C101 C102 C103 0.7(7) . . . . ?
C106 C101 B1 C107 -69.7(5) . . . . ?
C106 C101 B1 C113 52.0(5) . . . . ?
C106 C101 B1 C119 171.0(4) . . . . ?
C106 C105 C104 C103 1.0(7) . . . . ?
C118 C117 C116 C115 0.5(8) . . . . ?
C118 C113 B1 C101 32.8(6) . . . . ?
C118 C113 B1 C107 153.8(4) . . . . ?
C118 C113 B1 C119 -88.2(5) . . . . ?
C118 C113 C114 C115 0.8(7) . . . . ?
C213 C214 C215 C216 0.9(10) . . . . ?
C213 C218 C217 C216 2.9(8) . . . . ?
C15 N4 C11 C12 3.6(7) . . . . ?
C15 C16 N5 Ru1 3.1(5) . . . . ?
C15 C16 N5 C20 178.2(4) . . . . ?
C15 C16 C17 C18 176.4(5) . . . . ?
C220 C219 C224 C223 1.1(8) . . . . ?
C220 C219 B2 C213 -166.0(5) . . . . ?
C220 C219 B2 C207 72.0(6) . . . . ?
C220 C219 B2 C201 -49.7(6) . . . . ?
C220 C221 C222 C223 -1.3(9) . . . . ?
C104 C105 C106 C101 0.8(7) . . . . ?
C10 N3 C6 C5 176.2(5) . . . . ?
C10 N3 C6 C7 -1.5(7) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C13 C12 C11 N4 -0.4(9) . . . . ?
C3 N1 C1 Ru1 -176.9(4) . . . . ?
C3 N1 C1 N2 1.4(6) . . . . ?
C203 C202 C201 C206 0.5(8) . . . . ?
C203 C202 C201 B2 -173.5(5) . . . . ?
C203 C204 C205 C206 2.6(9) . . . . ?
C214 C213 C218 C217 -2.7(7) . . . . ?
C214 C213 B2 C219 53.3(6) . . . . ?
C214 C213 B2 C207 170.6(5) . . . . ?
C214 C213 B2 C201 -64.9(6) . . . . ?
C219 C220 C221 C222 2.0(9) . . . . ?
C219 C224 C223 C222 -0.6(10) . . . . ?
C212 C207 C208 C209 2.6(8) . . . . ?
C212 C207 B2 C213 -42.9(6) . . . . ?
C212 C207 B2 C219 77.6(5) . . . . ?
C212 C207 B2 C201 -163.4(4) . . . . ?
C212 C211 C210 C209 0.6(9) . . . . ?
C14 C13 C12 C11 -2.7(9) . . . . ?
C207 C212 C211 C210 2.1(8) . . . . ?
C207 C208 C209 C210 -0.1(10) . . . . ?
C4 N2 C5 C6 134.3(5) . . . . ?
C4 N2 C1 Ru1 176.6(4) . . . . ?
C4 N2 C1 N1 -1.9(6) . . . . ?
C5 N2 C4 C3 179.2(5) . . . . ?
C5 N2 C1 Ru1 -0.9(6) . . . . ?
C5 N2 C1 N1 -179.4(5) . . . . ?
C5 C6 C7 C8 -176.1(5) . . . . ?
C102 C101 C106 C105 -1.6(7) . . . . ?
C102 C101 B1 C107 110.8(5) . . . . ?
C102 C101 B1 C113 -127.4(4) . . . . ?
C102 C101 B1 C119 -8.5(6) . . . . ?
C22 C21 C20 N5 177.3(5) . . . . ?
C22 C21 C20 C19 -0.1(9) . . . . ?
C218 C213 C214 C215 0.7(9) . . . . ?
C218 C213 B2 C219 -127.2(5) . . . . ?
C218 C213 B2 C207 -9.9(7) . . . . ?
C218 C213 B2 C201 114.6(5) . . . . ?
C108 C107 C112 C111 -0.2(7) . . . . ?
C108 C107 B1 C101 22.0(6) . . . . ?
C108 C107 B1 C113 -98.3(5) . . . . ?
C108 C107 B1 C119 143.5(4) . . . . ?
C108 C109 C110 C111 1.4(8) . . . . ?
C202 C203 C204 C205 -1.1(9) . . . . ?
C202 C201 C206 C205 1.1(8) . . . . ?
C202 C201 B2 C213 87.6(6) . . . . ?
C202 C201 B2 C219 -31.5(6) . . . . ?
C202 C201 B2 C207 -148.1(5) . . . . ?
C6 N3 C10 C9 0.6(8) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C116 C117 C118 C113 -1.0(9) . . . . ?
C116 C115 C114 C113 -1.2(7) . . . . ?
C221 C220 C219 C224 -1.8(8) . . . . ?
C221 C220 C219 B2 179.5(5) . . . . ?
C221 C222 C223 C224 0.6(9) . . . . ?
C201 C206 C205 C204 -2.6(9) . . . . ?
C120 C119 B1 C101 -110.1(5) . . . . ?
C120 C119 B1 C107 129.4(4) . . . . ?
C120 C119 B1 C113 9.2(5) . . . . ?
C120 C119 C124 C123 0.9(6) . . . . ?
C204 C203 C202 C201 -0.5(9) . . . . ?
C211 C212 C207 C208 -3.6(7) . . . . ?
C211 C212 C207 B2 -175.9(5) . . . . ?
C211 C210 C209 C208 -1.6(10) . . . . ?
C119 C120 C121 C122 -0.8(7) . . . . ?
C23 C24 C25 N6 -1.0(9) . . . . ?
C112 C107 C108 C109 -0.1(7) . . . . ?
C112 C107 B1 C101 -158.9(4) . . . . ?
C112 C107 B1 C113 80.8(5) . . . . ?
C112 C107 B1 C119 -37.5(5) . . . . ?
C112 C111 C110 C109 -1.7(8) . . . . ?
C2 N1 C3 C4 180.0(6) . . . . ?
C2 N1 C1 Ru1 2.7(9) . . . . ?
C2 N1 C1 N2 -179.1(6) . . . . ?
C206 C201 B2 C213 -85.9(6) . . . . ?
C206 C201 B2 C219 154.9(5) . . . . ?
C206 C201 B2 C207 38.4(7) . . . . ?
C110 C109 C108 C107 -0.5(9) . . . . ?
C110 C111 C112 C107 1.1(8) . . . . ?
C12 C13 C14 C15 2.4(9) . . . . ?
C11 N4 C15 C16 175.5(4) . . . . ?
C11 N4 C15 C14 -3.9(7) . . . . ?
C208 C207 B2 C213 145.5(5) . . . . ?
C208 C207 B2 C219 -93.9(5) . . . . ?
C208 C207 B2 C201 25.0(7) . . . . ?
C122 C123 C124 C119 -1.3(7) . . . . ?
C17 C16 N5 Ru1 179.4(4) . . . . ?
C17 C16 N5 C20 -5.5(7) . . . . ?
C17 C16 C15 N4 -171.3(5) . . . . ?
C17 C16 C15 C14 8.1(8) . . . . ?
C17 C18 C19 C20 -2.2(10) . . . . ?
B1 C101 C106 C105 178.9(4) . . . . ?
B1 C101 C102 C103 -179.9(4) . . . . ?
B1 C107 C108 C109 179.0(5) . . . . ?
B1 C107 C112 C111 -179.4(4) . . . . ?
B1 C113 C114 C115 -175.6(4) . . . . ?
B1 C119 C124 C123 179.1(4) . . . . ?
C114 C115 C116 C117 0.5(8) . . . . ?
C114 C113 B1 C101 -151.0(4) . . . . ?
C114 C113 B1 C107 -30.1(6) . . . . ?
C114 C113 B1 C119 88.0(5) . . . . ?
C25 N6 C21 C22 -5.3(7) . . . . ?
C25 N6 C21 C20 170.3(5) . . . . ?
C25 C24 C23 C22 -2.6(10) . . . . ?
C215 C216 C217 C218 -1.0(9) . . . . ?
C20 C21 C22 C23 -173.2(6) . . . . ?
C217 C216 C215 C214 -0.8(10) . . . . ?
C123 C122 C121 C120 0.4(7) . . . . ?
C124 C119 B1 C101 71.8(5) . . . . ?
C124 C119 B1 C107 -48.7(5) . . . . ?
C124 C119 B1 C113 -168.8(4) . . . . ?
C224 C219 B2 C213 15.5(7) . . . . ?
C224 C219 B2 C207 -106.5(6) . . . . ?
C224 C219 B2 C201 131.8(5) . . . . ?
B2 C213 C214 C215 -179.7(6) . . . . ?
B2 C213 C218 C217 177.8(5) . . . . ?
B2 C219 C224 C223 179.7(5) . . . . ?
B2 C207 C208 C209 174.7(5) . . . . ?
B2 C201 C206 C205 174.9(5) . . . . ?
C1 N2 C4 C3 1.7(6) . . . . ?
C1 N2 C5 C6 -48.5(6) . . . . ?
C1 N1 C3 C4 -0.4(7) . . . . ?
C121 C120 C119 B1 -178.0(4) . . . . ?
C121 C120 C119 C124 0.2(6) . . . . ?
C121 C122 C123 C124 0.6(7) . . . . ?


_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 1.479
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(3)
2 0.11(3)


