# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_sp-10
_database_code_depnum_ccdc_archive 'CCDC 2207406'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H71 N O P4 Ru, 2[C4H10O1]'
_chemical_formula_sum            'C89 H91 N O3 P4 Ru'
_chemical_formula_weight         1447.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.41830(10)
_cell_length_b                   31.4732(2)
_cell_length_c                   13.00070(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.6680(10)
_cell_angle_gamma                90
_cell_volume                     3728.12(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46828
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.2030
_cell_measurement_theta_min      2.7940
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 8 0.0602
2 -5 7 0.0698
-1 -12 7 0.0639
0 12 -7 0.0664
6 7 -4 0.1176
1 17 -5 0.0667
2 -15 4 0.0715
-6 -1 1 0.1202
-1 20 0 0.0648
3 -19 0 0.0725
1 -19 -3 0.0620
-2 19 3 0.0656
1 -16 -5 0.0639
6 5 0 0.1212
3 -14 -5 0.0815
-2 -6 -7 0.0697
1 0 -8 0.0657
-1 0 8 0.0620
1 0 8 0.0653
-2 5 -7 0.0697
-1 -6 8 0.0639
1 -6 7 0.0642
-1 11 -6 0.0677
2 12 -7 0.0730
-1 -17 5 0.0670
-2 18 -2 0.0684
1 -19 2 0.0648
3 18 -3 0.0739
-2 -20 0 0.0684
1 20 0 0.0634
-2 -19 -2 0.0649
6 -5 -2 0.1176
-1 16 5 0.0620
-2 -15 -4 0.0680
1 16 4 0.0698
-1 12 7 0.0620
1 12 6 0.0606
3 -6 -8 0.0752

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.519
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 161.00   0.50    0.65    --  102.37  45.00 150.00  130
  2  ω    117.00 151.00   0.50    0.65    --  102.37  45.00  90.00   68
  3  ω     97.00 176.00   0.50    0.65    --  102.37  15.00-120.00  158
  4  ω    -73.00 -30.00   0.50    0.65    -- -102.37  61.00-150.00   86
  5  ω    -73.00 -30.00   0.50    0.65    -- -102.37  61.00 -30.00   86
  6  ω    -73.00 -30.00   0.50    0.65    -- -102.37  61.00   0.00   86
  7  ω    -73.00 -30.00   0.50    0.65    -- -102.37  61.00  30.00   86
  8  ω    -73.00 -30.00   0.50    0.65    -- -102.37  61.00 150.00   86
  9  ω    -73.00 -30.00   0.50    0.65    -- -102.37  61.00 120.00   86
 10  ω    -28.00  29.00   0.50    0.20    --  -46.23  19.00 -90.00  114
 11  ω     60.00 118.00   0.50    0.20    --   46.23 145.00 171.00  116
 12  ω     90.00 115.00   0.50    0.65    --  102.37 145.00 171.00   50
 13  ω     73.00 175.00   0.50    0.65    --  102.37 126.00   3.00  204
 14  ω     30.00 103.00   0.50    0.65    --  102.37 -77.00-180.00  146
 15  ω     30.00  69.00   0.50    0.65    --  102.37 -61.00-180.00   78
 16  ω    -28.00  24.00   0.50    0.20    --   46.23 -19.00 -90.00  104
 17  ω    -28.00  24.00   0.50    0.20    --   46.23 -19.00  90.00  104
 18  ω     30.00 103.00   0.50    0.65    --  102.37 -77.00 -90.00  146
 19  ω     30.00  55.00   0.50    0.65    --  102.37 -61.00 -90.00   50
 20  ω     45.00  70.00   0.50    0.65    --  102.37-125.00-180.00   50
 21  ω     13.00  94.00   0.50    0.20    --   46.23-126.00 -73.00  162
 22  ω     30.00 113.00   0.50    0.65    --  102.37-126.00 -73.00  166
 23  ω     72.00 111.00   0.50    0.65    --  102.37-125.00-180.00   78
 24  ω     30.00 126.00   0.50    0.65    --  102.37-145.00 118.00  192
 25  ω     65.00 102.00   0.50    0.65    --  102.37-125.00 150.00   74
 26  ω     24.00 106.00   0.50    0.20    --   46.23-145.00 118.00  164
 27  ω   -118.00 -73.00   0.50    0.20    --  -46.23-125.00 -30.00   90
 28  ω   -175.00 -73.00   0.50    0.65    -- -102.37-126.00 -73.00  204
 29  ω   -175.00 -73.00   0.50    0.65    -- -102.37-125.00  60.00  204
 30  ω   -169.00 -60.00   0.50    0.65    -- -102.37-145.00 118.00  218
 31  ω   -118.00 -73.00   0.50    0.20    --  -46.23-125.00 150.00   90
 32  ω   -118.00 -60.00   0.50    0.20    --  -46.23-145.00 118.00  116
 33  ω   -175.00 -83.00   0.50    0.65    -- -102.37 -94.00  30.00  184
 34  ω   -174.00 -90.00   0.50    0.65    -- -102.37 -45.00   0.00  168
 35  ω   -175.00 -88.00   0.50    0.65    -- -102.37 -53.00-164.54  174
 36  ω   -118.00 -31.00   0.50    0.20    --  -46.23 -57.00-120.00  174
 37  ω   -107.00 -30.00   0.50    0.65    -- -102.37 103.00   5.00  154
 38  ω   -112.00 -30.00   0.50    0.65    -- -102.37 126.00   3.00  164
 39  ω    -94.00 -13.00   0.50    0.20    --  -46.23 126.00   3.00  162
 40  ω   -106.00 -23.00   0.50    0.20    --  -46.23 145.00 171.00  166
 41  ω   -126.00 -30.00   0.50    0.65    -- -102.37 145.00 171.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                14198
_reflns_number_total             14932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.432(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14932
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.9068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          
'The structure contans solvent, which has been modelled using a solvent mask, which equates to two Et2O molecles per assymetric unit.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.568(6)
 0.432(6)
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:
 C018(H01A,H01B), C019(H01C,H01D), C01G(H01J,H01K), C01I(H01M,H01N)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C015(H015),
 C016(H016), C01A(H01E), C01B(H01F), C01C(H01G), C01D(H01H), C01E(H01I),
 C01H(H01L), C01J(H01O), C01K(H01P), C01O(H01Q), C01P(H01R), C01Q(H01S),
 C01R(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C022(H022), C025(H025), C026(H026), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02E(H02F), C02F(H02G), C02I(H02N)
3.c Idealised Me refined as rotating group:
 C02D(H02B,H02D,H02E), C02G(H02H,H02I,H02J), C02H(H02K,H02L,H02M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru01 Ru 0.80581(3) 0.49295(2) 0.59168(2) 0.01678(7) Uani 1 1 d . . . . .
P002 P 0.94684(11) 0.54057(3) 0.52000(8) 0.0186(2) Uani 1 1 d . . . . .
P003 P 0.59303(9) 0.49616(4) 0.45111(6) 0.01793(18) Uani 1 1 d . . . . .
P004 P 1.01961(9) 0.48939(4) 0.73197(6) 0.01794(18) Uani 1 1 d . . . . .
P005 P 0.66232(11) 0.44590(3) 0.66278(8) 0.0189(2) Uani 1 1 d . . . . .
O006 O 0.3685(3) 0.74792(10) 0.7733(3) 0.0329(7) Uani 1 1 d . . . . .
N007 N 0.2144(4) 0.68725(11) 0.7442(3) 0.0265(7) Uani 1 1 d . . . . .
C008 C 0.4467(4) 0.58979(13) 0.7786(3) 0.0232(8) Uani 1 1 d . . . . .
H008 H 0.466283 0.564124 0.818091 0.028 Uiso 1 1 calc R U . . .
C009 C 0.5399(4) 0.45734(14) 0.3404(3) 0.0220(8) Uani 1 1 d . . . . .
C00A C 1.0809(4) 0.38464(13) 0.4826(3) 0.0235(8) Uani 1 1 d . . . . .
C00B C 0.5810(4) 0.54898(15) 0.2753(3) 0.0262(9) Uani 1 1 d . . . . .
H00B H 0.629794 0.526296 0.250338 0.031 Uiso 1 1 calc R U . . .
C00C C 1.0742(4) 0.43927(14) 0.8049(3) 0.0242(8) Uani 1 1 d . . . . .
C00D C 0.7067(5) 0.36607(15) 0.5815(4) 0.0331(10) Uani 1 1 d . . . . .
H00D H 0.669943 0.378919 0.513807 0.040 Uiso 1 1 calc R U . . .
C00E C 0.6984(4) 0.54148(14) 0.6472(3) 0.0187(8) Uani 1 1 d . . . . .
C00F C 0.4985(5) 0.43918(14) 0.9276(3) 0.0278(9) Uani 1 1 d . . . . .
H00F H 0.427372 0.422716 0.950088 0.033 Uiso 1 1 calc R U . . .
C00G C 0.5445(5) 0.58542(16) 0.2145(4) 0.0309(10) Uani 1 1 d . . . . .
H00G H 0.568778 0.587697 0.148093 0.037 Uiso 1 1 calc R U . . .
C00H C 1.1474(5) 0.40763(13) 0.7630(3) 0.0263(9) Uani 1 1 d . . . . .
H00H H 1.168633 0.411879 0.696161 0.032 Uiso 1 1 calc R U . . .
C00I C 0.5458(4) 0.54547(14) 0.3742(3) 0.0234(8) Uani 1 1 d . . . . .
C00J C 0.6250(5) 0.42221(14) 0.3312(3) 0.0242(8) Uani 1 1 d . . . . .
H00J H 0.717667 0.418087 0.380196 0.029 Uiso 1 1 calc R U . . .
C00K C 0.9115(4) 0.49645(18) 0.3267(3) 0.0233(8) Uani 1 1 d . . . . .
H00K H 0.842553 0.479649 0.350795 0.028 Uiso 1 1 calc R U . . .
C00L C 0.7111(4) 0.38930(14) 0.6738(3) 0.0234(8) Uani 1 1 d . . . . .
C00M C 0.5781(5) 0.47048(15) 0.9949(3) 0.0287(9) Uani 1 1 d . . . . .
H00M H 0.562777 0.475050 1.063479 0.034 Uiso 1 1 calc R U . . .
C00N C 1.0384(5) 0.51278(15) 0.1921(3) 0.0283(9) Uani 1 1 d . . . . .
H00N H 1.055116 0.507679 0.124137 0.034 Uiso 1 1 calc R U . . .
C00O C 0.9368(4) 0.48847(17) 0.2276(3) 0.0258(8) Uani 1 1 d . . . . .
H00O H 0.884623 0.466406 0.184087 0.031 Uiso 1 1 calc R U . . .
C00P C 0.5232(4) 0.43225(14) 0.8292(3) 0.0248(8) Uani 1 1 d . . . . .
H00P H 0.469034 0.410779 0.784640 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.9787(5) 0.56118(14) 0.8546(3) 0.0230(8) Uani 1 1 d . . . . .
H00Q H 0.887360 0.565012 0.803818 0.028 Uiso 1 1 calc R U . . .
C00R C 0.5737(5) 0.39301(15) 0.2494(3) 0.0262(9) Uani 1 1 d . . . . .
H00R H 0.631370 0.368732 0.244076 0.031 Uiso 1 1 calc R U . . .
C00S C 0.8490(4) 0.61667(14) 0.4074(4) 0.0271(9) Uani 1 1 d . . . . .
H00S H 0.847115 0.601175 0.344366 0.033 Uiso 1 1 calc R U . . .
C00T C 1.1100(5) 0.34663(15) 0.5409(4) 0.0338(10) Uani 1 1 d . . . . .
H00T H 1.059815 0.340740 0.594153 0.041 Uiso 1 1 calc R U . . .
C00U C 0.7031(4) 0.48792(17) 0.8594(3) 0.0238(9) Uani 1 1 d . . . . .
H00U H 0.771779 0.505044 0.835897 0.029 Uiso 1 1 calc R U . . .
C00V C 1.0897(4) 0.55281(14) 0.3561(3) 0.0248(8) Uani 1 1 d . . . . .
H00V H 1.142559 0.574696 0.399863 0.030 Uiso 1 1 calc R U . . .
C00W C 0.3423(4) 0.61795(13) 0.7988(3) 0.0256(8) Uani 1 1 d . . . . .
H00W H 0.291711 0.611856 0.851725 0.031 Uiso 1 1 calc R U . . .
C00X C 0.8049(5) 0.65914(15) 0.4008(4) 0.0334(10) Uani 1 1 d . . . . .
H00X H 0.773693 0.672482 0.333260 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.4732(5) 0.61833(15) 0.2501(4) 0.0332(10) Uani 1 1 d . . . . .
H00Y H 0.446087 0.642945 0.207293 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.3149(4) 0.65471(13) 0.7401(3) 0.0238(8) Uani 1 1 d . . . . .
C010 C 1.2026(5) 0.52191(14) 0.9184(3) 0.0268(9) Uani 1 1 d . . . . .
H010 H 1.264298 0.498802 0.911172 0.032 Uiso 1 1 calc R U . . .
C011 C 0.5236(4) 0.59846(13) 0.7012(3) 0.0218(8) Uani 1 1 d . . . . .
C012 C 0.4768(4) 0.57921(14) 0.4099(3) 0.0268(9) Uani 1 1 d . . . . .
H012 H 0.453901 0.577486 0.476886 0.032 Uiso 1 1 calc R U . . .
C013 C 0.6261(4) 0.45607(13) 0.7932(3) 0.0193(7) Uani 1 1 d . . . . .
C014 C 0.8960(4) 0.59691(13) 0.5063(3) 0.0228(8) Uani 1 1 d . . . . .
C015 C 0.8063(5) 0.68207(15) 0.4928(4) 0.0348(10) Uani 1 1 d . . . . .
H015 H 0.773915 0.710756 0.488280 0.042 Uiso 1 1 calc R U . . .
C016 C 1.0230(5) 0.58973(15) 0.9390(3) 0.0262(9) Uani 1 1 d . . . . .
H016 H 0.961329 0.612886 0.945782 0.031 Uiso 1 1 calc R U . . .
C017 C 0.9864(4) 0.52883(13) 0.3907(3) 0.0221(8) Uani 1 1 d . . . . .
C018 C 0.4733(4) 0.44458(15) 0.5730(3) 0.0256(9) Uani 1 1 d . . . . .
H01A H 0.465319 0.420948 0.521588 0.031 Uiso 1 1 calc R U . . .
H01B H 0.401092 0.439650 0.615350 0.031 Uiso 1 1 calc R U . . .
C019 C 1.1720(4) 0.50098(14) 0.6699(3) 0.0220(9) Uani 1 1 d . . . . .
H01C H 1.266063 0.503317 0.724851 0.026 Uiso 1 1 calc R U . . .
H01D H 1.180975 0.478159 0.619520 0.026 Uiso 1 1 calc R U . . .
C01A C 1.2478(5) 0.55051(15) 1.0031(3) 0.0277(9) Uani 1 1 d . . . . .
H01E H 1.339589 0.546790 1.053354 0.033 Uiso 1 1 calc R U . . .
C01B C 0.6796(4) 0.4947(2) 0.9597(3) 0.0263(8) Uani 1 1 d . . . . .
H01F H 0.733756 0.516052 1.004559 0.032 Uiso 1 1 calc R U . . .
C01C C 0.4408(5) 0.61565(14) 0.3481(4) 0.0318(10) Uani 1 1 d . . . . .
H01G H 0.393856 0.638740 0.373151 0.038 Uiso 1 1 calc R U . . .
C01D C 1.1893(5) 0.36995(15) 0.8184(4) 0.0345(10) Uani 1 1 d . . . . .
H01H H 1.238734 0.348613 0.789046 0.041 Uiso 1 1 calc R U . . .
C01E C 1.0434(5) 0.43235(15) 0.9027(4) 0.0297(9) Uani 1 1 d . . . . .
H01I H 0.993235 0.453543 0.931866 0.036 Uiso 1 1 calc R U . . .
C01F C 0.1980(5) 0.80154(14) 0.7979(4) 0.0311(9) Uani 1 1 d . . . . .
C01G C 1.1334(4) 0.54324(13) 0.6113(3) 0.0230(8) Uani 1 1 d . . . . .
H01J H 1.206121 0.549616 0.570225 0.028 Uiso 1 1 calc R U . . .
H01K H 1.137224 0.566376 0.663557 0.028 Uiso 1 1 calc R U . . .
C01H C 0.4934(4) 0.63684(14) 0.6441(3) 0.0236(8) Uani 1 1 d . . . . .
H01L H 0.542914 0.643403 0.590836 0.028 Uiso 1 1 calc R U . . .
C01I C 0.4400(4) 0.48652(15) 0.5134(3) 0.0232(9) Uani 1 1 d . . . . .
H01M H 0.433285 0.509837 0.563018 0.028 Uiso 1 1 calc R U . . .
H01N H 0.345755 0.484714 0.458398 0.028 Uiso 1 1 calc R U . . .
C01J C 0.4407(5) 0.39879(15) 0.1763(3) 0.0299(9) Uani 1 1 d . . . . .
H01O H 0.407506 0.378874 0.120428 0.036 Uiso 1 1 calc R U . . .
C01K C 0.7555(7) 0.32436(15) 0.5880(4) 0.0391(11) Uani 1 1 d . . . . .
H01P H 0.750477 0.308841 0.524546 0.047 Uiso 1 1 calc R U . . .
C01L C 0.6222(4) 0.56809(13) 0.6752(3) 0.0219(8) Uani 1 1 d . . . . .
C01M C 1.0687(4) 0.52717(13) 0.8451(3) 0.0215(8) Uani 1 1 d . . . . .
C01N C 0.9846(4) 0.41600(13) 0.5084(3) 0.0221(8) Uani 1 1 d . . . . .
C01O C 0.7675(5) 0.36932(14) 0.7711(4) 0.0307(9) Uani 1 1 d . . . . .
H01Q H 0.770753 0.384480 0.834800 0.037 Uiso 1 1 calc R U . . .
C01P C 0.4039(4) 0.46301(14) 0.2660(3) 0.0244(8) Uani 1 1 d . . . . .
H01R H 0.344749 0.486933 0.271523 0.029 Uiso 1 1 calc R U . . .
C01Q C 0.1668(6) 0.83531(17) 0.8585(4) 0.0407(11) Uani 1 1 d . . . . .
H01S H 0.076836 0.850378 0.835894 0.049 Uiso 1 1 calc R U . . .
C01R C 1.1573(5) 0.58434(15) 1.0130(3) 0.0294(9) Uani 1 1 d . . . . .
H01T H 1.187019 0.603777 1.070381 0.035 Uiso 1 1 calc R U . . .
C01S C 0.3924(4) 0.66478(14) 0.6654(3) 0.0250(8) Uani 1 1 d . . . . .
C01T C 0.3309(5) 0.77970(15) 0.8329(4) 0.0337(10) Uani 1 1 d . . . . .
C01U C 1.2115(6) 0.31749(18) 0.5215(4) 0.0442(13) Uani 1 1 d . . . . .
H01U H 1.231036 0.292247 0.562760 0.053 Uiso 1 1 calc R U . . .
C01V C 0.1005(5) 0.78841(13) 0.6989(3) 0.0278(9) Uani 1 1 d . . . . .
H01V H 0.016787 0.805165 0.667786 0.033 Uiso 1 1 calc R U . . .
C01W C 0.8550(5) 0.66270(15) 0.5903(4) 0.0333(10) Uani 1 1 d . . . . .
H01W H 0.859056 0.678422 0.653398 0.040 Uiso 1 1 calc R U . . .
C01Y C 1.2537(5) 0.36170(18) 0.3833(5) 0.0416(12) Uani 1 1 d . . . . .
H01Y H 1.301845 0.366821 0.328532 0.050 Uiso 1 1 calc R U . . .
C01Z C 1.1151(5) 0.54456(15) 0.2572(3) 0.0276(9) Uani 1 1 d . . . . .
H01Z H 1.185858 0.560885 0.233878 0.033 Uiso 1 1 calc R U . . .
C020 C 0.9136(4) 0.44322(14) 0.5357(3) 0.0201(8) Uani 1 1 d . . . . .
C021 C 0.8983(5) 0.62041(14) 0.5974(4) 0.0277(9) Uani 1 1 d . . . . .
H021 H 0.929905 0.607350 0.665207 0.033 Uiso 1 1 calc R U . . .
C022 C 1.1533(5) 0.39141(16) 0.4024(4) 0.0309(9) Uani 1 1 d . . . . .
H022 H 1.133900 0.416494 0.360565 0.037 Uiso 1 1 calc R U . . .
C023 C 0.3343(4) 0.70631(14) 0.6115(4) 0.0287(9) Uani 1 1 d . . . . .
C024 C 0.2559(4) 0.72517(13) 0.6942(4) 0.0277(9) Uani 1 1 d . . . . .
C025 C 1.0853(6) 0.39465(17) 0.9583(4) 0.0374(12) Uani 1 1 d . . . . .
H025 H 1.063438 0.390235 1.024887 0.045 Uiso 1 1 calc R U . . .
C026 C 0.1265(5) 0.75298(13) 0.6504(4) 0.0299(9) Uani 1 1 d . . . . .
H026 H 0.059856 0.745146 0.585292 0.036 Uiso 1 1 calc R U . . .
C027 C 0.3561(5) 0.43392(15) 0.1851(3) 0.0307(10) Uani 1 1 d . . . . .
H027 H 0.264378 0.438065 0.134991 0.037 Uiso 1 1 calc R U . . .
C028 C 1.1591(6) 0.36349(16) 0.9165(4) 0.0391(12) Uani 1 1 d . . . . .
H028 H 1.188737 0.337914 0.954698 0.047 Uiso 1 1 calc R U . . .
C029 C 0.8192(6) 0.32767(16) 0.7775(4) 0.0421(12) Uani 1 1 d . . . . .
H029 H 0.859541 0.315054 0.844935 0.051 Uiso 1 1 calc R U . . .
C02A C 1.2840(6) 0.32471(18) 0.4434(5) 0.0466(14) Uani 1 1 d . . . . .
H02A H 1.353439 0.304776 0.430814 0.056 Uiso 1 1 calc R U . . .
C02C C 0.4330(5) 0.79097(16) 0.9255(4) 0.0378(11) Uani 1 1 d . . . . .
H02C H 0.523887 0.776313 0.946877 0.045 Uiso 1 1 calc R U . . .
C02D C 0.4540(6) 0.73494(17) 0.5896(5) 0.0441(12) Uani 1 1 d . . . . .
H02B H 0.529830 0.739631 0.655765 0.066 Uiso 1 1 calc R U . . .
H02D H 0.411186 0.762273 0.561654 0.066 Uiso 1 1 calc R U . . .
H02E H 0.497985 0.721324 0.537272 0.066 Uiso 1 1 calc R U . . .
C02E C 0.4004(7) 0.8245(2) 0.9878(5) 0.0542(15) Uani 1 1 d . . . . .
H02F H 0.467339 0.831919 1.053188 0.065 Uiso 1 1 calc R U . . .
C02F C 0.2681(6) 0.84667(19) 0.9521(4) 0.0485(13) Uani 1 1 d . . . . .
H02G H 0.247371 0.869920 0.992543 0.058 Uiso 1 1 calc R U . . .
C02G C 0.1558(5) 0.69097(15) 0.8366(4) 0.0360(10) Uani 1 1 d . . . . .
H02H H 0.101582 0.665056 0.844130 0.054 Uiso 1 1 calc R U . . .
H02I H 0.089473 0.715451 0.827892 0.054 Uiso 1 1 calc R U . . .
H02J H 0.236521 0.694914 0.900256 0.054 Uiso 1 1 calc R U . . .
C02H C 0.2205(5) 0.69632(17) 0.5061(4) 0.0370(10) Uani 1 1 d . . . . .
H02K H 0.269018 0.681712 0.457722 0.056 Uiso 1 1 calc R U . . .
H02L H 0.176854 0.722872 0.473248 0.056 Uiso 1 1 calc R U . . .
H02M H 0.143385 0.678039 0.520238 0.056 Uiso 1 1 calc R U . . .
C02I C 0.8118(7) 0.30479(16) 0.6859(4) 0.0478(13) Uani 1 1 d . . . . .
H02N H 0.844565 0.276152 0.689505 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
Ru01 P002 2.3463(10) . ?
Ru01 P003 2.3476(8) . ?
Ru01 P004 2.3525(8) . ?
Ru01 P005 2.3466(10) . ?
Ru01 C00E 2.061(4) . ?
Ru01 C020 2.094(4) . ?
P002 C014 1.834(4) . ?
P002 C017 1.848(4) . ?
P002 C01G 1.857(4) . ?
P003 C009 1.857(4) . ?
P003 C00I 1.839(4) . ?
P003 C01I 1.848(4) . ?
P004 C00C 1.845(4) . ?
P004 C019 1.852(4) . ?
P004 C01M 1.857(4) . ?
P005 C00L 1.836(4) . ?
P005 C013 1.840(4) . ?
P005 C018 1.865(4) . ?
O006 C01T 1.366(6) . ?
O006 C024 1.464(5) . ?
N007 C00Z 1.405(5) . ?
N007 C024 1.458(5) . ?
N007 C02G 1.449(6) . ?
C008 H008 0.9500 . ?
C008 C00W 1.397(6) . ?
C008 C011 1.407(6) . ?
C009 C00J 1.389(6) . ?
C009 C01P 1.407(6) . ?
C00A C00T 1.406(7) . ?
C00A C01N 1.437(6) . ?
C00A C022 1.398(6) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.386(7) . ?
C00B C00I 1.411(6) . ?
C00C C00H 1.397(7) . ?
C00C C01E 1.391(6) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.397(6) . ?
C00D C01K 1.387(7) . ?
C00E C01L 1.216(6) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.402(6) . ?
C00F C00P 1.375(6) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.376(7) . ?
C00H H00H 0.9500 . ?
C00H C01D 1.391(6) . ?
C00I C012 1.385(6) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.396(6) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.391(5) . ?
C00K C017 1.390(6) . ?
C00L C01O 1.391(6) . ?
C00M H00M 0.9500 . ?
C00M C01B 1.387(7) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.392(6) . ?
C00N C01Z 1.389(7) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C013 1.397(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C016 1.397(6) . ?
C00Q C01M 1.390(6) . ?
C00R H00R 0.9500 . ?
C00R C01J 1.380(7) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.396(6) . ?
C00S C014 1.395(6) . ?
C00T H00T 0.9500 . ?
C00T C01U 1.393(7) . ?
C00U H00U 0.9500 . ?
C00U C013 1.398(6) . ?
C00U C01B 1.393(5) . ?
C00V H00V 0.9500 . ?
C00V C017 1.393(6) . ?
C00V C01Z 1.390(6) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.374(6) . ?
C00X H00X 0.9500 . ?
C00X C015 1.395(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01C 1.386(7) . ?
C00Z C01S 1.391(6) . ?
C010 H010 0.9500 . ?
C010 C01A 1.403(6) . ?
C010 C01M 1.384(6) . ?
C011 C01H 1.408(6) . ?
C011 C01L 1.432(6) . ?
C012 H012 0.9500 . ?
C012 C01C 1.392(6) . ?
C014 C021 1.392(6) . ?
C015 H015 0.9500 . ?
C015 C01W 1.376(7) . ?
C016 H016 0.9500 . ?
C016 C01R 1.392(6) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C018 C01I 1.523(6) . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C019 C01G 1.530(6) . ?
C01A H01E 0.9500 . ?
C01A C01R 1.390(7) . ?
C01B H01F 0.9500 . ?
C01C H01G 0.9500 . ?
C01D H01H 0.9500 . ?
C01D C028 1.390(8) . ?
C01E H01I 0.9500 . ?
C01E C025 1.393(7) . ?
C01F C01Q 1.398(7) . ?
C01F C01T 1.399(7) . ?
C01F C01V 1.439(6) . ?
C01G H01J 0.9900 . ?
C01G H01K 0.9900 . ?
C01H H01L 0.9500 . ?
C01H C01S 1.374(6) . ?
C01I H01M 0.9900 . ?
C01I H01N 0.9900 . ?
C01J H01O 0.9500 . ?
C01J C027 1.384(7) . ?
C01K H01P 0.9500 . ?
C01K C02I 1.392(7) . ?
C01N C020 1.194(6) . ?
C01O H01Q 0.9500 . ?
C01O C029 1.394(7) . ?
C01P H01R 0.9500 . ?
C01P C027 1.382(6) . ?
C01Q H01S 0.9500 . ?
C01Q C02F 1.390(8) . ?
C01R H01T 0.9500 . ?
C01S C023 1.517(6) . ?
C01T C02C 1.383(7) . ?
C01U H01U 0.9500 . ?
C01U C02A 1.379(9) . ?
C01V H01V 0.9500 . ?
C01V C026 1.334(6) . ?
C01W H01W 0.9500 . ?
C01W C021 1.388(7) . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.396(7) . ?
C01Y C02A 1.391(8) . ?
C01Z H01Z 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 C024 1.567(6) . ?
C023 C02D 1.526(6) . ?
C023 C02H 1.544(7) . ?
C024 C026 1.491(6) . ?
C025 H025 0.9500 . ?
C025 C028 1.390(8) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02I 1.378(8) . ?
C02A H02A 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02E 1.410(8) . ?
C02D H02B 0.9800 . ?
C02D H02D 0.9800 . ?
C02D H02E 0.9800 . ?
C02E H02F 0.9500 . ?
C02E C02F 1.401(9) . ?
C02F H02G 0.9500 . ?
C02G H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02H H02K 0.9800 . ?
C02H H02L 0.9800 . ?
C02H H02M 0.9800 . ?
C02I H02N 0.9500 . ?

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
P002 Ru01 P003 96.94(4) . . ?
P002 Ru01 P004 83.04(4) . . ?
P002 Ru01 P005 179.30(4) . . ?
P003 Ru01 P004 179.63(5) . . ?
P005 Ru01 P003 82.56(4) . . ?
P005 Ru01 P004 97.46(4) . . ?
C00E Ru01 P002 92.49(12) . . ?
C00E Ru01 P003 80.96(11) . . ?
C00E Ru01 P004 99.41(11) . . ?
C00E Ru01 P005 86.95(12) . . ?
C00E Ru01 C020 179.45(19) . . ?
C020 Ru01 P002 88.06(12) . . ?
C020 Ru01 P003 98.91(11) . . ?
C020 Ru01 P004 80.72(11) . . ?
C020 Ru01 P005 92.50(12) . . ?
C014 P002 Ru01 119.74(13) . . ?
C014 P002 C017 102.27(19) . . ?
C014 P002 C01G 101.54(19) . . ?
C017 P002 Ru01 119.87(14) . . ?
C017 P002 C01G 102.39(18) . . ?
C01G P002 Ru01 108.31(14) . . ?
C009 P003 Ru01 125.75(14) . . ?
C00I P003 Ru01 120.06(14) . . ?
C00I P003 C009 98.8(2) . . ?
C00I P003 C01I 105.6(2) . . ?
C01I P003 Ru01 105.00(12) . . ?
C01I P003 C009 98.30(19) . . ?
C00C P004 Ru01 120.76(13) . . ?
C00C P004 C019 104.26(19) . . ?
C00C P004 C01M 99.2(2) . . ?
C019 P004 Ru01 104.98(12) . . ?
C019 P004 C01M 98.86(18) . . ?
C01M P004 Ru01 125.20(14) . . ?
C00L P005 Ru01 119.02(13) . . ?
C00L P005 C013 101.43(19) . . ?
C00L P005 C018 101.98(19) . . ?
C013 P005 Ru01 120.84(13) . . ?
C013 P005 C018 102.15(18) . . ?
C018 P005 Ru01 108.72(14) . . ?
C01T O006 C024 120.7(3) . . ?
C00Z N007 C024 108.7(3) . . ?
C00Z N007 C02G 119.5(4) . . ?
C02G N007 C024 120.3(3) . . ?
C00W C008 H008 119.1 . . ?
C00W C008 C011 121.7(4) . . ?
C011 C008 H008 119.1 . . ?
C00J C009 P003 122.9(3) . . ?
C00J C009 C01P 119.1(4) . . ?
C01P C009 P003 118.0(3) . . ?
C00T C00A C01N 120.5(4) . . ?
C022 C00A C00T 117.8(4) . . ?
C022 C00A C01N 121.7(4) . . ?
C00G C00B H00B 119.9 . . ?
C00G C00B C00I 120.2(4) . . ?
C00I C00B H00B 119.9 . . ?
C00H C00C P004 120.7(3) . . ?
C01E C00C P004 120.5(4) . . ?
C01E C00C C00H 118.8(4) . . ?
C00L C00D H00D 119.8 . . ?
C01K C00D H00D 119.8 . . ?
C01K C00D C00L 120.3(4) . . ?
C01L C00E Ru01 173.6(4) . . ?
C00M C00F H00F 119.9 . . ?
C00P C00F H00F 119.9 . . ?
C00P C00F C00M 120.2(4) . . ?
C00B C00G H00G 119.9 . . ?
C00Y C00G C00B 120.2(4) . . ?
C00Y C00G H00G 119.9 . . ?
C00C C00H H00H 119.7 . . ?
C01D C00H C00C 120.7(4) . . ?
C01D C00H H00H 119.7 . . ?
C00B C00I P003 118.8(3) . . ?
C012 C00I P003 122.3(3) . . ?
C012 C00I C00B 118.9(4) . . ?
C009 C00J H00J 120.2 . . ?
C009 C00J C00R 119.6(4) . . ?
C00R C00J H00J 120.2 . . ?
C00O C00K H00K 119.8 . . ?
C017 C00K H00K 119.8 . . ?
C017 C00K C00O 120.5(4) . . ?
C00D C00L P005 119.2(3) . . ?
C01O C00L P005 122.7(3) . . ?
C01O C00L C00D 117.8(4) . . ?
C00F C00M H00M 120.5 . . ?
C01B C00M C00F 119.0(4) . . ?
C01B C00M H00M 120.5 . . ?
C00O C00N H00N 120.4 . . ?
C01Z C00N H00N 120.4 . . ?
C01Z C00N C00O 119.3(4) . . ?
C00K C00O C00N 120.0(4) . . ?
C00K C00O H00O 120.0 . . ?
C00N C00O H00O 120.0 . . ?
C00F C00P H00P 119.3 . . ?
C00F C00P C013 121.5(4) . . ?
C013 C00P H00P 119.3 . . ?
C016 C00Q H00Q 120.1 . . ?
C01M C00Q H00Q 120.1 . . ?
C01M C00Q C016 119.8(4) . . ?
C00J C00R H00R 119.4 . . ?
C01J C00R C00J 121.1(4) . . ?
C01J C00R H00R 119.4 . . ?
C00X C00S H00S 119.9 . . ?
C014 C00S H00S 119.9 . . ?
C014 C00S C00X 120.2(4) . . ?
C00A C00T H00T 119.6 . . ?
C01U C00T C00A 120.8(5) . . ?
C01U C00T H00T 119.6 . . ?
C013 C00U H00U 119.8 . . ?
C01B C00U H00U 119.8 . . ?
C01B C00U C013 120.3(4) . . ?
C017 C00V H00V 120.1 . . ?
C01Z C00V H00V 120.1 . . ?
C01Z C00V C017 119.7(4) . . ?
C008 C00W H00W 120.9 . . ?
C00Z C00W C008 118.1(4) . . ?
C00Z C00W H00W 120.9 . . ?
C00S C00X H00X 119.9 . . ?
C015 C00X C00S 120.3(4) . . ?
C015 C00X H00X 119.9 . . ?
C00G C00Y H00Y 119.9 . . ?
C00G C00Y C01C 120.2(4) . . ?
C01C C00Y H00Y 119.9 . . ?
C00W C00Z N007 128.8(4) . . ?
C00W C00Z C01S 121.5(4) . . ?
C01S C00Z N007 109.7(4) . . ?
C01A C010 H010 119.8 . . ?
C01M C010 H010 119.8 . . ?
C01M C010 C01A 120.4(4) . . ?
C008 C011 C01H 118.1(4) . . ?
C008 C011 C01L 121.4(4) . . ?
C01H C011 C01L 120.3(4) . . ?
C00I C012 H012 119.9 . . ?
C00I C012 C01C 120.3(4) . . ?
C01C C012 H012 119.9 . . ?
C00P C013 P005 121.4(3) . . ?
C00P C013 C00U 118.3(4) . . ?
C00U C013 P005 120.3(3) . . ?
C00S C014 P002 122.3(3) . . ?
C021 C014 P002 118.9(3) . . ?
C021 C014 C00S 118.7(4) . . ?
C00X C015 H015 120.3 . . ?
C01W C015 C00X 119.3(4) . . ?
C01W C015 H015 120.3 . . ?
C00Q C016 H016 119.9 . . ?
C01R C016 C00Q 120.2(4) . . ?
C01R C016 H016 119.9 . . ?
C00K C017 P002 120.2(3) . . ?
C00K C017 C00V 119.6(4) . . ?
C00V C017 P002 120.2(3) . . ?
P005 C018 H01A 109.7 . . ?
P005 C018 H01B 109.7 . . ?
H01A C018 H01B 108.2 . . ?
C01I C018 P005 109.9(3) . . ?
C01I C018 H01A 109.7 . . ?
C01I C018 H01B 109.7 . . ?
P004 C019 H01C 110.5 . . ?
P004 C019 H01D 110.5 . . ?
H01C C019 H01D 108.7 . . ?
C01G C019 P004 106.0(3) . . ?
C01G C019 H01C 110.5 . . ?
C01G C019 H01D 110.5 . . ?
C010 C01A H01E 120.2 . . ?
C01R C01A C010 119.6(4) . . ?
C01R C01A H01E 120.2 . . ?
C00M C01B C00U 120.7(4) . . ?
C00M C01B H01F 119.6 . . ?
C00U C01B H01F 119.6 . . ?
C00Y C01C C012 120.2(4) . . ?
C00Y C01C H01G 119.9 . . ?
C012 C01C H01G 119.9 . . ?
C00H C01D H01H 119.9 . . ?
C028 C01D C00H 120.1(5) . . ?
C028 C01D H01H 119.9 . . ?
C00C C01E H01I 119.7 . . ?
C00C C01E C025 120.6(5) . . ?
C025 C01E H01I 119.7 . . ?
C01Q C01F C01T 119.3(5) . . ?
C01Q C01F C01V 123.0(4) . . ?
C01T C01F C01V 117.7(4) . . ?
P002 C01G H01J 109.6 . . ?
P002 C01G H01K 109.6 . . ?
C019 C01G P002 110.2(3) . . ?
C019 C01G H01J 109.6 . . ?
C019 C01G H01K 109.6 . . ?
H01J C01G H01K 108.1 . . ?
C011 C01H H01L 120.0 . . ?
C01S C01H C011 120.0(4) . . ?
C01S C01H H01L 120.0 . . ?
P003 C01I H01M 110.5 . . ?
P003 C01I H01N 110.5 . . ?
C018 C01I P003 106.4(3) . . ?
C018 C01I H01M 110.5 . . ?
C018 C01I H01N 110.5 . . ?
H01M C01I H01N 108.6 . . ?
C00R C01J H01O 120.4 . . ?
C00R C01J C027 119.3(4) . . ?
C027 C01J H01O 120.4 . . ?
C00D C01K H01P 119.4 . . ?
C00D C01K C02I 121.3(4) . . ?
C02I C01K H01P 119.4 . . ?
C00E C01L C011 175.6(4) . . ?
C00Q C01M P004 121.9(3) . . ?
C010 C01M P004 118.0(3) . . ?
C010 C01M C00Q 120.1(4) . . ?
C020 C01N C00A 174.9(4) . . ?
C00L C01O H01Q 119.1 . . ?
C00L C01O C029 121.8(4) . . ?
C029 C01O H01Q 119.1 . . ?
C009 C01P H01R 119.9 . . ?
C027 C01P C009 120.2(4) . . ?
C027 C01P H01R 119.9 . . ?
C01F C01Q H01S 120.2 . . ?
C02F C01Q C01F 119.5(5) . . ?
C02F C01Q H01S 120.2 . . ?
C016 C01R H01T 120.0 . . ?
C01A C01R C016 120.0(4) . . ?
C01A C01R H01T 120.0 . . ?
C00Z C01S C023 109.1(4) . . ?
C01H C01S C00Z 120.5(4) . . ?
C01H C01S C023 130.2(4) . . ?
O006 C01T C01F 120.9(4) . . ?
O006 C01T C02C 117.3(4) . . ?
C02C C01T C01F 121.6(5) . . ?
C00T C01U H01U 119.5 . . ?
C02A C01U C00T 121.0(5) . . ?
C02A C01U H01U 119.5 . . ?
C01F C01V H01V 119.6 . . ?
C026 C01V C01F 120.7(4) . . ?
C026 C01V H01V 119.6 . . ?
C015 C01W H01W 119.7 . . ?
C015 C01W C021 120.6(4) . . ?
C021 C01W H01W 119.7 . . ?
C022 C01Y H01Y 119.6 . . ?
C02A C01Y H01Y 119.6 . . ?
C02A C01Y C022 120.8(5) . . ?
C00N C01Z C00V 120.9(4) . . ?
C00N C01Z H01Z 119.6 . . ?
C00V C01Z H01Z 119.6 . . ?
C01N C020 Ru01 175.2(4) . . ?
C014 C021 H021 119.6 . . ?
C01W C021 C014 120.8(4) . . ?
C01W C021 H021 119.6 . . ?
C00A C022 H022 119.7 . . ?
C01Y C022 C00A 120.7(5) . . ?
C01Y C022 H022 119.7 . . ?
C01S C023 C024 100.8(3) . . ?
C01S C023 C02D 113.4(4) . . ?
C01S C023 C02H 108.8(4) . . ?
C02D C023 C024 113.8(4) . . ?
C02D C023 C02H 109.5(4) . . ?
C02H C023 C024 110.2(3) . . ?
O006 C024 C023 106.5(3) . . ?
O006 C024 C026 110.9(3) . . ?
N007 C024 O006 108.4(3) . . ?
N007 C024 C023 102.8(3) . . ?
N007 C024 C026 111.4(3) . . ?
C026 C024 C023 116.2(4) . . ?
C01E C025 H025 119.9 . . ?
C028 C025 C01E 120.2(5) . . ?
C028 C025 H025 119.9 . . ?
C01V C026 C024 122.7(4) . . ?
C01V C026 H026 118.7 . . ?
C024 C026 H026 118.7 . . ?
C01J C027 H027 119.7 . . ?
C01P C027 C01J 120.6(4) . . ?
C01P C027 H027 119.7 . . ?
C01D C028 H028 120.2 . . ?
C025 C028 C01D 119.6(4) . . ?
C025 C028 H028 120.2 . . ?
C01O C029 H029 120.0 . . ?
C02I C029 C01O 120.0(5) . . ?
C02I C029 H029 120.0 . . ?
C01U C02A C01Y 118.8(5) . . ?
C01U C02A H02A 120.6 . . ?
C01Y C02A H02A 120.6 . . ?
C01T C02C H02C 120.4 . . ?
C01T C02C C02E 119.2(5) . . ?
C02E C02C H02C 120.4 . . ?
C023 C02D H02B 109.5 . . ?
C023 C02D H02D 109.5 . . ?
C023 C02D H02E 109.5 . . ?
H02B C02D H02D 109.5 . . ?
H02B C02D H02E 109.5 . . ?
H02D C02D H02E 109.5 . . ?
C02C C02E H02F 120.4 . . ?
C02F C02E C02C 119.1(5) . . ?
C02F C02E H02F 120.4 . . ?
C01Q C02F C02E 121.2(5) . . ?
C01Q C02F H02G 119.4 . . ?
C02E C02F H02G 119.4 . . ?
N007 C02G H02H 109.5 . . ?
N007 C02G H02I 109.5 . . ?
N007 C02G H02J 109.5 . . ?
H02H C02G H02I 109.5 . . ?
H02H C02G H02J 109.5 . . ?
H02I C02G H02J 109.5 . . ?
C023 C02H H02K 109.5 . . ?
C023 C02H H02L 109.5 . . ?
C023 C02H H02M 109.5 . . ?
H02K C02H H02L 109.5 . . ?
H02K C02H H02M 109.5 . . ?
H02L C02H H02M 109.5 . . ?
C01K C02I H02N 120.6 . . ?
C029 C02I C01K 118.9(5) . . ?
C029 C02I H02N 120.6 . . ?

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
Ru01 P002 C014 C00S -114.7(3) . . . . ?
Ru01 P002 C014 C021 62.6(3) . . . . ?
Ru01 P002 C017 C00K 12.0(4) . . . . ?
Ru01 P002 C017 C00V -169.0(3) . . . . ?
Ru01 P002 C01G C019 29.6(3) . . . . ?
Ru01 P003 C009 C00J -0.4(4) . . . . ?
Ru01 P003 C009 C01P 176.5(3) . . . . ?
Ru01 P003 C00I C00B 99.1(3) . . . . ?
Ru01 P003 C00I C012 -80.9(4) . . . . ?
Ru01 P003 C01I C018 -55.0(3) . . . . ?
Ru01 P004 C00C C00H 80.7(3) . . . . ?
Ru01 P004 C00C C01E -99.4(3) . . . . ?
Ru01 P004 C019 C01G 53.9(3) . . . . ?
Ru01 P004 C01M C00Q 0.1(4) . . . . ?
Ru01 P004 C01M C010 -176.6(3) . . . . ?
Ru01 P005 C00L C00D -62.7(4) . . . . ?
Ru01 P005 C00L C01O 110.4(3) . . . . ?
Ru01 P005 C013 C00P 169.9(3) . . . . ?
Ru01 P005 C013 C00U -10.7(4) . . . . ?
Ru01 P005 C018 C01I -27.2(3) . . . . ?
P002 C014 C021 C01W -177.4(3) . . . . ?
P003 C009 C00J C00R 176.1(3) . . . . ?
P003 C009 C01P C027 -177.0(3) . . . . ?
P003 C00I C012 C01C -178.9(3) . . . . ?
P004 C00C C00H C01D 179.6(3) . . . . ?
P004 C00C C01E C025 -179.6(3) . . . . ?
P004 C019 C01G P002 -53.4(3) . . . . ?
P005 C00L C01O C029 -172.7(4) . . . . ?
P005 C018 C01I P003 52.3(3) . . . . ?
O006 C01T C02C C02E 178.1(4) . . . . ?
O006 C024 C026 C01V -18.0(6) . . . . ?
N007 C00Z C01S C01H -177.4(4) . . . . ?
N007 C00Z C01S C023 -2.8(5) . . . . ?
N007 C024 C026 C01V 102.9(5) . . . . ?
C008 C00W C00Z N007 178.7(4) . . . . ?
C008 C00W C00Z C01S -2.5(6) . . . . ?
C008 C011 C01H C01S 0.6(6) . . . . ?
C009 P003 C00I C00B -41.5(3) . . . . ?
C009 P003 C00I C012 138.4(4) . . . . ?
C009 P003 C01I C018 75.6(3) . . . . ?
C009 C00J C00R C01J 1.2(7) . . . . ?
C009 C01P C027 C01J 0.3(7) . . . . ?
C00A C00T C01U C02A -1.3(8) . . . . ?
C00B C00G C00Y C01C 1.6(7) . . . . ?
C00B C00I C012 C01C 1.1(6) . . . . ?
C00C P004 C019 C01G -178.2(3) . . . . ?
C00C P004 C01M C00Q -138.3(3) . . . . ?
C00C P004 C01M C010 44.9(4) . . . . ?
C00C C00H C01D C028 -0.2(7) . . . . ?
C00C C01E C025 C028 0.2(7) . . . . ?
C00D C00L C01O C029 0.5(7) . . . . ?
C00D C01K C02I C029 -0.3(9) . . . . ?
C00F C00M C01B C00U -0.3(6) . . . . ?
C00F C00P C013 P005 178.5(3) . . . . ?
C00F C00P C013 C00U -0.9(6) . . . . ?
C00G C00B C00I P003 178.9(3) . . . . ?
C00G C00B C00I C012 -1.1(6) . . . . ?
C00G C00Y C01C C012 -1.7(7) . . . . ?
C00H C00C C01E C025 0.3(6) . . . . ?
C00H C01D C028 C025 0.7(7) . . . . ?
C00I P003 C009 C00J 137.0(4) . . . . ?
C00I P003 C009 C01P -46.1(4) . . . . ?
C00I P003 C01I C018 177.2(3) . . . . ?
C00I C00B C00G C00Y -0.3(7) . . . . ?
C00I C012 C01C C00Y 0.3(7) . . . . ?
C00J C009 C01P C027 0.0(6) . . . . ?
C00J C00R C01J C027 -0.8(7) . . . . ?
C00L P005 C013 C00P -55.9(4) . . . . ?
C00L P005 C013 C00U 123.5(3) . . . . ?
C00L P005 C018 C01I -153.8(3) . . . . ?
C00L C00D C01K C02I -0.9(8) . . . . ?
C00L C01O C029 C02I -1.7(8) . . . . ?
C00M C00F C00P C013 -0.5(7) . . . . ?
C00O C00K C017 P002 177.6(3) . . . . ?
C00O C00K C017 C00V -1.4(6) . . . . ?
C00O C00N C01Z C00V -1.1(6) . . . . ?
C00P C00F C00M C01B 1.1(7) . . . . ?
C00Q C016 C01R C01A 0.1(6) . . . . ?
C00R C01J C027 C01P 0.1(7) . . . . ?
C00S C00X C015 C01W 1.6(7) . . . . ?
C00S C014 C021 C01W -0.1(6) . . . . ?
C00T C00A C022 C01Y -1.6(6) . . . . ?
C00T C01U C02A C01Y -0.3(8) . . . . ?
C00W C008 C011 C01H 0.4(6) . . . . ?
C00W C008 C011 C01L -175.2(4) . . . . ?
C00W C00Z C01S C01H 3.6(6) . . . . ?
C00W C00Z C01S C023 178.2(4) . . . . ?
C00X C00S C014 P002 177.0(3) . . . . ?
C00X C00S C014 C021 -0.3(6) . . . . ?
C00X C015 C01W C021 -1.9(7) . . . . ?
C00Z N007 C024 O006 -84.0(4) . . . . ?
C00Z N007 C024 C023 28.4(4) . . . . ?
C00Z N007 C024 C026 153.6(4) . . . . ?
C00Z C01S C023 C024 19.4(4) . . . . ?
C00Z C01S C023 C02D 141.4(4) . . . . ?
C00Z C01S C023 C02H -96.4(4) . . . . ?
C010 C01A C01R C016 -0.2(6) . . . . ?
C011 C008 C00W C00Z 0.5(6) . . . . ?
C011 C01H C01S C00Z -2.6(6) . . . . ?
C011 C01H C01S C023 -175.9(4) . . . . ?
C013 P005 C00L C00D 162.0(3) . . . . ?
C013 P005 C00L C01O -24.9(4) . . . . ?
C013 P005 C018 C01I 101.6(3) . . . . ?
C013 C00U C01B C00M -1.1(6) . . . . ?
C014 P002 C017 C00K -123.3(3) . . . . ?
C014 P002 C017 C00V 55.7(4) . . . . ?
C014 P002 C01G C019 156.5(3) . . . . ?
C014 C00S C00X C015 -0.5(6) . . . . ?
C015 C01W C021 C014 1.2(7) . . . . ?
C016 C00Q C01M P004 -177.5(3) . . . . ?
C016 C00Q C01M C010 -0.8(6) . . . . ?
C017 P002 C014 C00S 20.7(4) . . . . ?
C017 P002 C014 C021 -162.1(3) . . . . ?
C017 P002 C01G C019 -98.0(3) . . . . ?
C017 C00K C00O C00N 0.5(6) . . . . ?
C017 C00V C01Z C00N 0.2(6) . . . . ?
C018 P005 C00L C00D 56.8(4) . . . . ?
C018 P005 C00L C01O -130.1(4) . . . . ?
C018 P005 C013 C00P 49.2(4) . . . . ?
C018 P005 C013 C00U -131.5(3) . . . . ?
C019 P004 C00C C00H -36.8(4) . . . . ?
C019 P004 C00C C01E 143.1(3) . . . . ?
C019 P004 C01M C00Q 115.6(3) . . . . ?
C019 P004 C01M C010 -61.2(4) . . . . ?
C01A C010 C01M P004 177.5(3) . . . . ?
C01A C010 C01M C00Q 0.7(6) . . . . ?
C01B C00U C013 P005 -177.7(3) . . . . ?
C01B C00U C013 C00P 1.7(6) . . . . ?
C01E C00C C00H C01D -0.3(6) . . . . ?
C01E C025 C028 C01D -0.7(7) . . . . ?
C01F C01Q C02F C02E -1.0(8) . . . . ?
C01F C01T C02C C02E 2.0(7) . . . . ?
C01F C01V C026 C024 -0.2(7) . . . . ?
C01G P002 C014 C00S 126.3(3) . . . . ?
C01G P002 C014 C021 -56.5(3) . . . . ?
C01G P002 C017 C00K 131.8(3) . . . . ?
C01G P002 C017 C00V -49.2(4) . . . . ?
C01H C01S C023 C024 -166.7(4) . . . . ?
C01H C01S C023 C02D -44.7(7) . . . . ?
C01H C01S C023 C02H 77.5(5) . . . . ?
C01I P003 C009 C00J -115.7(4) . . . . ?
C01I P003 C009 C01P 61.2(4) . . . . ?
C01I P003 C00I C00B -142.7(3) . . . . ?
C01I P003 C00I C012 37.2(4) . . . . ?
C01K C00D C00L P005 174.2(4) . . . . ?
C01K C00D C00L C01O 0.8(7) . . . . ?
C01L C011 C01H C01S 176.3(4) . . . . ?
C01M P004 C00C C00H -138.4(3) . . . . ?
C01M P004 C00C C01E 41.5(4) . . . . ?
C01M P004 C019 C01G -76.3(3) . . . . ?
C01M C00Q C016 C01R 0.4(6) . . . . ?
C01M C010 C01A C01R -0.2(6) . . . . ?
C01N C00A C00T C01U -175.3(4) . . . . ?
C01N C00A C022 C01Y 175.8(4) . . . . ?
C01O C029 C02I C01K 1.6(9) . . . . ?
C01P C009 C00J C00R -0.8(6) . . . . ?
C01Q C01F C01T O006 -176.7(4) . . . . ?
C01Q C01F C01T C02C -0.7(7) . . . . ?
C01Q C01F C01V C026 -171.9(4) . . . . ?
C01S C023 C024 O006 85.9(4) . . . . ?
C01S C023 C024 N007 -28.0(4) . . . . ?
C01S C023 C024 C026 -150.0(4) . . . . ?
C01T O006 C024 N007 -93.3(4) . . . . ?
C01T O006 C024 C023 156.7(4) . . . . ?
C01T O006 C024 C026 29.3(5) . . . . ?
C01T C01F C01Q C02F 0.2(7) . . . . ?
C01T C01F C01V C026 9.3(6) . . . . ?
C01T C02C C02E C02F -2.7(7) . . . . ?
C01V C01F C01Q C02F -178.5(4) . . . . ?
C01V C01F C01T O006 2.1(6) . . . . ?
C01V C01F C01T C02C 178.1(4) . . . . ?
C01Z C00N C00O C00K 0.8(6) . . . . ?
C01Z C00V C017 P002 -178.0(3) . . . . ?
C01Z C00V C017 C00K 1.0(6) . . . . ?
C022 C00A C00T C01U 2.2(7) . . . . ?
C022 C01Y C02A C01U 0.9(8) . . . . ?
C023 C024 C026 C01V -139.9(4) . . . . ?
C024 O006 C01T C01F -22.7(6) . . . . ?
C024 O006 C01T C02C 161.1(4) . . . . ?
C024 N007 C00Z C00W 161.9(4) . . . . ?
C024 N007 C00Z C01S -17.0(5) . . . . ?
C02A C01Y C022 C00A 0.0(7) . . . . ?
C02C C02E C02F C01Q 2.2(8) . . . . ?
C02D C023 C024 O006 -35.9(5) . . . . ?
C02D C023 C024 N007 -149.8(4) . . . . ?
C02D C023 C024 C026 88.2(5) . . . . ?
C02G N007 C00Z C00W 18.4(7) . . . . ?
C02G N007 C00Z C01S -160.5(4) . . . . ?
C02G N007 C024 O006 59.1(5) . . . . ?
C02G N007 C024 C023 171.6(4) . . . . ?
C02G N007 C024 C026 -63.3(5) . . . . ?
C02H C023 C024 O006 -159.3(3) . . . . ?
C02H C023 C024 N007 86.8(4) . . . . ?
C02H C023 C024 C026 -35.2(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 838Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H10O1] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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
_smtbx_masks_void_content
1 -0.740 0.218 0.920 418.8 88.1 '2 C4H10O1'
2 -0.860 0.718 0.080 418.8 88.8 '2 C4H10O1'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.568(6)
2 0.432(6)

####################################################################### 
# 
# 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_sp-13
_database_code_depnum_ccdc_archive 'CCDC 2207407'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C143 H123 N O P8 Ru2, C H2 Cl2'
_chemical_formula_sum            'C147 H131 Cl8 N O P8 Ru2'
_chemical_formula_weight         2661.02
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8197(3)
_cell_length_b                   12.7046(4)
_cell_length_c                   54.4568(17)
_cell_angle_alpha                85.315(3)
_cell_angle_beta                 88.454(3)
_cell_angle_gamma                73.248(3)
_cell_volume                     6483.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.4530
_cell_measurement_theta_min      3.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -16 0.0319
-2 -8 5 0.0424
0 8 5 0.0300
0 7 16 0.0282
-6 -2 -2 0.0901
0 2 35 0.0300
-1 0 -35 0.0324
5 2 -20 0.0815
0 3 -32 0.0282
0 -5 25 0.0319
0 -7 16 0.0319
6 5 -7 0.0870
1 -6 16 0.0365
0 -8 -5 0.0319
-1 7 5 0.0346
1 -8 -5 0.0321
0 -7 -16 0.0301
0 -6 -25 0.0282
-1 6 24 0.0361
0 -2 -35 0.0244
0 2 35 0.0301
5 3 24 0.0733
0 1 -35 0.0263
-1 -1 34 0.0321
6 2 2 0.0920
1 -3 32 0.0321
-2 -6 24 0.0424

_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            41885
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         2.442
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -93.00   0.50   17.00    --  -46.23-130.00  -2.00   50
  2  ω   -118.00 -65.00   0.50   17.00    --  -46.23-139.00-176.00  106
  3  ω    -98.00 -60.00   0.50   17.00    --  -46.23 139.00-116.00   76
  4  ω    -80.00 -55.00   0.50   17.00    --  -46.23 130.00  69.00   50
  5  ω     49.00  96.00   0.50   17.00    --   46.23-130.00  -2.00   94
  6  ω     67.00  92.00   0.50   17.00    --   46.23 139.00-116.00   50
  7  ω     71.00 117.00   0.50   17.00    --   46.23 130.00  69.00   92
  8  ω     43.00  68.00   0.50   17.00    --   46.23-139.00-176.00   50
  9  ω   -121.00 -78.00   0.50   50.00    -- -102.37 139.00-116.00   86
 10  ω   -123.00 -85.00   0.50   50.00    -- -102.37-130.00  -2.00   76
 11  ω    -72.00 -31.00   0.50   50.00    -- -102.37 139.00-116.00   82
 12  ω   -114.00 -31.00   0.50   50.00    -- -102.37 130.00  69.00  166
 13  ω   -143.00-118.00   0.50   50.00    -- -102.37-139.00-176.00   50
 14  ω     73.00 112.00   0.50   50.00    --  102.37-130.00  -2.00   78
 15  ω     82.00 120.00   0.50   50.00    --  102.37-139.00-176.00   76
 16  ω     92.00 138.00   0.50   50.00    --  102.37 130.00  69.00   92
 17  ω   -116.00 -91.00   0.50   17.00    --  -46.23 -37.00-150.00   50
 18  ω    -84.00 -35.00   0.50   17.00    --  -46.23 -37.00-150.00   98
 19  ω     25.00 113.00   0.50   17.00    --   46.23  77.00  60.00  176
 20  ω    -27.00  38.00   0.50   17.00    --   46.23 -37.00 150.00  130
 21  ω    -25.00  24.00   0.50   17.00    --   46.23 -19.00 -90.00   98
 22  ω    -27.00  23.00   0.50   17.00    --   46.23 -19.00-180.00  100
 23  ω    -73.00 -48.00   0.50   50.00    -- -102.37  61.00 -60.00   50
 24  ω    -72.00 -30.00   0.50   50.00    -- -102.37  61.00 120.00   84
 25  ω    -69.00 -43.00   0.50   50.00    -- -102.37  61.00  30.00   52
 26  ω   -177.00-126.00   0.50   50.00    -- -102.37 -30.00-180.00  102
 27  ω    -72.00 -30.00   0.50   50.00    -- -102.37  61.00 -30.00   84
 28  ω    -64.00 -33.00   0.50   50.00    -- -102.37  61.00  60.00   62
 29  ω   -126.00 -87.00   0.50   50.00    -- -102.37 -61.00 -90.00   78
 30  ω   -174.00 -91.00   0.50   50.00    -- -102.37 -45.00  60.00  166
 31  ω   -108.00 -60.00   0.50   50.00    -- -102.37 110.00 164.49   96
 32  ω    -70.00 -40.00   0.50   50.00    -- -102.37  61.00  90.00   60
 33  ω     31.00  75.00   0.50   50.00    --  102.37-125.00  60.00   88
 34  ω     36.00  61.00   0.50   50.00    --  102.37 -61.00  30.00   50
 35  ω     73.00  99.00   0.50   50.00    --  102.37 -94.00  30.00   52
 36  ω     33.00  63.00   0.50   50.00    --  102.37 -61.00-120.00   60
 37  ω     33.00  60.00   0.50   50.00    --  102.37 -77.00 150.00   54
 38  ω     90.00 145.00   0.50   50.00    --  102.37  30.00-180.00  110
 39  ω     49.00 106.00   0.50   50.00    --  102.37 -98.00  -3.42  114
 40  ω     80.00 175.00   0.50   50.00    --  102.37  77.00 -30.00  190
 41  ω     90.00 173.00   0.50   50.00    --  102.37  45.00-120.00  166
 42  ω     78.00 104.00   0.50   50.00    --  102.37 -95.00 164.57   52
 43  ω     73.00 104.00   0.50   50.00    --  102.37 -94.00-150.00   62
 44  ω     32.00  67.00   0.50   50.00    --  102.37 -94.00-150.00   70
 45  ω     35.00  62.00   0.50   50.00    --  102.37 -95.00 164.57   54
 46  ω     38.00  63.00   0.50   50.00    --  102.37 -61.00-150.00   50
 47  ω     79.00 119.00   0.50   50.00    --  102.37 139.00-116.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33140
_reflns_number_total             41885
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         3.125
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         41885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1744
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+171.3165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3748
_refine_ls_wR_factor_ref         0.3894
_refine_special_details          
'The structure contains disordered solvent, equating to three DCM molecules per asymmetric unit, and is also twinned.  Several datasets were collected all with identical issues. As a result, EADP constraints had to be added to all non-h-atoms, grouped by ligand, excluding the Ru-atoms, yielding a high-R-factor of 17%.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4971(16)
 0.5029(16)
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. Uiso/Uaniso restraints and constraints
Uanis(C00Q) = Uanis(C01R) = Uanis(C01N) = Uanis(C04K) = Uanis(C04A) =
Uanis(C03B) = Uanis(C034) = Uanis(C029)
Uanis(C00U) = Uanis(C00Y) = Uanis(P00B) = Uanis(P008) = Uanis(P004) =
Uanis(P003) = Uanis(C038) = Uanis(C02H) = Uanis(C02Z) = Uanis(C01F) =
Uanis(C027) = Uanis(C01O) = Uanis(C030) = Uanis(C03H) = Uanis(C010) =
Uanis(C01J) = Uanis(C02P) = Uanis(C020) = Uanis(C02S) = Uanis(C037) =
Uanis(C013) = Uanis(C03Q) = Uanis(C047) = Uanis(C01V) = Uanis(C03T) =
Uanis(C03Z) = Uanis(C044) = Uanis(C02U) = Uanis(C052) = Uanis(C02F) =
Uanis(C02V) = Uanis(C03K) = Uanis(C04R) = Uanis(C02O) = Uanis(C039) =
Uanis(C00S) = Uanis(C00W) = Uanis(C01L) = Uanis(C04J) = Uanis(C02T) =
Uanis(C03P) = Uanis(C01Z) = Uanis(C045) = Uanis(C036) = Uanis(C046) =
Uanis(C02Y) = Uanis(C04X) = Uanis(C01H) = Uanis(C04C) = Uanis(C040) =
Uanis(C04F) = Uanis(C01T) = Uanis(C02C) = Uanis(C04B) = Uanis(C043) =
Uanis(C03N) = Uanis(C01S) = Uanis(C01C) = Uanis(C03L) = Uanis(C02J) =
Uanis(C04Q) = Uanis(C049) = Uanis(C03R) = Uanis(C02X) = Uanis(C048) =
Uanis(C03O) = Uanis(C03C) = Uanis(C03S) = Uanis(C03I) = Uanis(C025) =
Uanis(C03E) = Uanis(C04M) = Uanis(C04H) = Uanis(O00X) = Uanis(C03U) =
Uanis(C04O) = Uanis(N022) = Uanis(C041) = Uanis(C04L) = Uanis(C01N) =
Uanis(C032) = Uanis(C04D) = Uanis(C04K) = Uanis(C01R) = Uanis(C04A) =
Uanis(C00Q) = Uanis(C03B) = Uanis(C034) = Uanis(C029) = Uanis(P005) =
Uanis(C026) = Uanis(C02W) = Uanis(C03V) = Uanis(C00) = Uanis(C04G) = Uanis(C4)
= Uanis(C01E) = Uanis(C031) = Uanis(P006) = Uanis(C02G) = Uanis(C01X) =
Uanis(C00N) = Uanis(C03D) = Uanis(C02D) = Uanis(C03G) = Uanis(C01U) =
Uanis(C00M) = Uanis(C02A) = Uanis(C00K) = Uanis(C01A) = Uanis(C03Y) =
Uanis(C02K) = Uanis(C014) = Uanis(C02E) = Uanis(C01Q) = Uanis(C01W) =
Uanis(C03W)
Uanis(C023) = Uanis(P007) = Uanis(C00L) = Uanis(C016) = Uanis(C01P) =
Uanis(C02Q) = Uanis(C019) = Uanis(C00Z) = Uanis(C01K) = Uanis(C033) =
Uanis(C017) = Uanis(P009) = Uanis(C00P) = Uanis(C03A) = Uanis(C02B) =
Uanis(C00T) = Uanis(C00O) = Uanis(C03J) = Uanis(C015) = Uanis(C018) =
Uanis(C01G) = Uanis(C02M) = Uanis(C01B) = Uanis(C03F) = Uanis(C03X) =
Uanis(C024) = Uanis(C02R) = Uanis(C02L) = Uanis(C02N) = Uanis(C04I) =
Uanis(C04Y) = Uanis(C01I) = Uanis(C035) = Uanis(C021) = Uanis(C04T) =
Uanis(C01Y)
4.a Secondary CH2 refined with riding coordinates:
 C00(H00C,H00D), C00L(H00A,H00B), C01F(H01A,H01B), C01O(H01D,H01E), C026(H02H,
 H02I), C02P(H02A,H02B), C02Q(H02E,H02G), C037(H03D,H03E), C04S(H04P,H04S)
4.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00W(H00W), C00Z(H00Z), C013(H013), C014(H014), C015(H015), C018(H018),
 C019(H019), C01A(H01F), C01C(H01C), C01E(H01J), C01G(H01G), C01H(H01H),
 C01I(H01I), C01K(H01K), C01L(H01L), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C023(H023), C024(H024), C025(H025), C02A(H02K), C02B(H02D),
 C02C(H02C), C02E(H02P), C02F(H02F), C02G(H02Q), C02J(H02J), C02K(H02S),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02R(H02R), C02T(H02T),
 C02U(H02U), C02V(H02V), C02X(H02X), C02Y(H02Y), C031(H031), C033(H033),
 C035(H035), C036(H036), C039(H039), C03A(H03G), C03C(H03F), C03D(H03J),
 C03F(H03H), C03I(H03I), C03K(H03K), C03L(H03L), C03N(H03N), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040), C043(H043),
 C044(H044), C045(H045), C046(H046), C048(H048), C04A(H04A), C04B(H04B),
 C04C(H04C), C04F(H04G), C04G(H04O), C04H(H04H), C04I(H04N), C04J(H04J),
 C04M(H04M), C04Q(H04Q), C04R(H04R), C04T(H04T), C04X(H04X), C04Y(H04Y),
 C052(H052), C4(H4)
4.c Idealised Me refined as rotating group:
 C032(H03A,H03B,H03C), C04D(H04D,H04E,H04F), C04L(H04I,H04K,H04L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru02 Ru 0.22941(13) 0.56734(11) 0.39343(2) 0.0357(3) Uani 1 1 d . . . . .
P003 P 0.0046(4) 0.5373(4) 0.40109(9) 0.0371(3) Uani 1 1 d . . . . .
P004 P 0.4532(4) 0.5967(4) 0.38488(9) 0.0371(3) Uani 1 1 d . . . . .
P005 P -0.1813(4) 0.2116(4) 0.08672(9) 0.0371(3) Uani 1 1 d . . . . .
P006 P -0.1254(4) -0.0106(4) 0.11756(9) 0.0371(3) Uani 1 1 d . . . . .
P007 P 0.4549(4) 0.2854(3) 0.11070(8) 0.0305(4) Uani 1 1 d . . . . .
P008 P 0.3730(4) 0.3910(4) 0.40710(9) 0.0371(3) Uani 1 1 d . . . . .
P009 P 0.5344(4) 0.0609(3) 0.14253(8) 0.0305(4) Uani 1 1 d . . . . .
Cl00 Cl 0.6026(6) 0.7047(4) 0.03800(12) 0.0649(14) Uani 1 1 d . . . . .
P00B P 0.0893(4) 0.7442(4) 0.37939(9) 0.0371(3) Uani 1 1 d . . . . .
Cl0A Cl 0.8723(6) 0.5608(5) 0.02124(11) 0.0670(15) Uani 1 1 d . . . . .
C00 C 0.0305(17) 0.0475(14) 0.1138(3) 0.0371(3) Uani 1 1 d . . . . .
H00C H 0.034086 0.093502 0.127496 0.044 Uiso 1 1 calc R U . . .
H00D H 0.121069 -0.012240 0.113390 0.044 Uiso 1 1 calc R U . . .
C00K C 0.0531(17) -0.1962(14) 0.0977(3) 0.0371(3) Uani 1 1 d . . . . .
H00K H 0.106542 -0.202218 0.112263 0.044 Uiso 1 1 calc R U . . .
C00L C 0.3122(15) 0.2204(12) 0.1193(3) 0.0305(4) Uani 1 1 d . . . . .
H00A H 0.219190 0.277038 0.120354 0.037 Uiso 1 1 calc R U . . .
H00B H 0.305252 0.168860 0.106989 0.037 Uiso 1 1 calc R U . . .
C00M C -0.1166(16) 0.5490(14) 0.1013(3) 0.0371(3) Uani 1 1 d . . . . .
H00M H -0.103983 0.618603 0.103893 0.044 Uiso 1 1 calc R U . . .
C00N C -0.2213(17) 0.5159(14) 0.1131(3) 0.0371(3) Uani 1 1 d . . . . .
H00N H -0.280183 0.560987 0.124602 0.044 Uiso 1 1 calc R U . . .
C00O C 0.4976(15) 0.0672(12) 0.0705(3) 0.0305(4) Uani 1 1 d . . . . .
C00P C 0.3794(15) 0.5165(12) 0.0518(3) 0.0305(4) Uani 1 1 d . . . . .
H00P H 0.400473 0.583982 0.047371 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.0006(16) 0.3240(14) 0.1676(3) 0.0371(3) Uani 1 1 d . . . . .
H00Q H -0.026466 0.371524 0.153083 0.044 Uiso 1 1 calc R U . . .
C00S C 0.4446(16) 0.8197(14) 0.3852(3) 0.0371(3) Uani 1 1 d . . . . .
H00S H 0.405122 0.829003 0.369133 0.044 Uiso 1 1 calc R U . . .
C00T C 0.4958(15) -0.0666(12) 0.1354(3) 0.0305(4) Uani 1 1 d . . . . .
C00U C 0.1998(17) 0.5275(14) 0.3587(3) 0.0371(3) Uani 1 1 d . . . . .
C00W C 0.5423(16) 0.7034(14) 0.4219(3) 0.0371(3) Uani 1 1 d . . . . .
H00W H 0.572222 0.631880 0.430146 0.044 Uiso 1 1 calc R U . . .
O00X O 0.0927(11) 0.2745(9) 0.2581(2) 0.0371(3) Uani 1 1 d . . . . .
C00Y C 0.2543(16) 0.6098(14) 0.4290(3) 0.0371(3) Uani 1 1 d . . . . .
C00Z C 0.3121(15) 0.3224(12) 0.0651(3) 0.0305(4) Uani 1 1 d . . . . .
H00Z H 0.285431 0.257211 0.069662 0.037 Uiso 1 1 calc R U . . .
C010 C 0.5243(17) 0.5973(14) 0.3537(3) 0.0371(3) Uani 1 1 d . . . . .
C013 C -0.0830(17) 0.4301(14) 0.3642(3) 0.0371(3) Uani 1 1 d . . . . .
H013 H -0.115035 0.500603 0.355471 0.044 Uiso 1 1 calc R U . . .
C014 C 0.1052(17) -0.2730(14) 0.0797(3) 0.0371(3) Uani 1 1 d . . . . .
H014 H 0.191606 -0.330318 0.082107 0.044 Uiso 1 1 calc R U . . .
C015 C 0.3051(15) 0.4747(12) 0.0356(3) 0.0305(4) Uani 1 1 d . . . . .
H015 H 0.276082 0.512366 0.020006 0.037 Uiso 1 1 calc R U . . .
C016 C 0.3900(15) 0.3607(12) 0.0817(3) 0.0305(4) Uani 1 1 d . . . . .
C017 C 0.5685(15) 0.0895(12) 0.0856(3) 0.0305(4) Uani 1 1 d . . . . .
C018 C 0.3082(15) 0.5578(12) 0.1651(3) 0.0305(4) Uani 1 1 d . . . . .
H018 H 0.278805 0.614747 0.176067 0.037 Uiso 1 1 calc R U . . .
C019 C 0.4229(15) 0.4604(12) 0.0744(3) 0.0305(4) Uani 1 1 d . . . . .
H019 H 0.475541 0.489030 0.085200 0.037 Uiso 1 1 calc R U . . .
C01A C -0.0217(16) -0.0731(14) 0.1656(3) 0.0371(3) Uani 1 1 d . . . . .
H01F H 0.002499 -0.005604 0.164555 0.044 Uiso 1 1 calc R U . . .
C01B C 0.4111(15) 0.0391(12) 0.0520(3) 0.0305(4) Uani 1 1 d . . . . .
C01C C 0.0011(17) 0.2210(14) 0.3896(3) 0.0371(3) Uani 1 1 d . . . . .
H01C H 0.027798 0.150302 0.398330 0.044 Uiso 1 1 calc R U . . .
C01E C -0.2436(17) 0.4140(14) 0.1084(3) 0.0371(3) Uani 1 1 d . . . . .
H01J H -0.320095 0.392469 0.116226 0.044 Uiso 1 1 calc R U . . .
C01F C -0.0697(16) 0.7219(14) 0.3667(3) 0.0371(3) Uani 1 1 d . . . . .
H01A H -0.138250 0.793550 0.361414 0.044 Uiso 1 1 calc R U . . .
H01B H -0.044049 0.677758 0.352264 0.044 Uiso 1 1 calc R U . . .
C01G C 0.3901(15) -0.0993(12) 0.1491(3) 0.0305(4) Uani 1 1 d . . . . .
H01G H 0.342967 -0.057299 0.162110 0.037 Uiso 1 1 calc R U . . .
C01H C 0.1560(16) 0.9992(15) 0.3332(3) 0.0371(3) Uani 1 1 d . . . . .
H01H H 0.120410 1.077309 0.331932 0.044 Uiso 1 1 calc R U . . .
C01I C 0.4271(15) -0.2557(12) 0.1240(3) 0.0305(4) Uani 1 1 d . . . . .
H01I H 0.405837 -0.321257 0.120479 0.037 Uiso 1 1 calc R U . . .
C01J C 0.4845(17) 0.7200(14) 0.3972(3) 0.0371(3) Uani 1 1 d . . . . .
C01K C 0.2695(15) 0.4759(12) 0.1295(3) 0.0305(4) Uani 1 1 d . . . . .
H01K H 0.210866 0.475418 0.115956 0.037 Uiso 1 1 calc R U . . .
C01L C 0.0191(16) 0.3169(14) 0.4004(3) 0.0371(3) Uani 1 1 d . . . . .
H01L H 0.059581 0.308565 0.416353 0.044 Uiso 1 1 calc R U . . .
C01N C 0.1380(17) 0.2707(14) 0.2040(3) 0.0371(3) Uani 1 1 d . . . . .
C01O C 0.5336(17) 0.4099(14) 0.4191(3) 0.0371(3) Uani 1 1 d . . . . .
H01D H 0.512605 0.449269 0.434375 0.044 Uiso 1 1 calc R U . . .
H01E H 0.604765 0.337721 0.422972 0.044 Uiso 1 1 calc R U . . .
C01P C 0.4031(15) 0.3971(12) 0.1316(3) 0.0305(4) Uani 1 1 d . . . . .
C01Q C -0.0953(16) -0.2744(14) 0.1691(3) 0.0371(3) Uani 1 1 d . . . . .
H01Q H -0.120630 -0.341437 0.170277 0.044 Uiso 1 1 calc R U . . .
C01R C 0.0997(16) 0.3427(14) 0.1828(3) 0.0371(3) Uani 1 1 d . . . . .
H01R H 0.140171 0.401644 0.179113 0.044 Uiso 1 1 calc R U . . .
C01S C 0.5525(16) 0.7949(14) 0.4330(3) 0.0371(3) Uani 1 1 d . . . . .
H01S H 0.585138 0.787950 0.449455 0.044 Uiso 1 1 calc R U . . .
C01T C 0.6221(17) 0.1470(14) 0.3670(3) 0.0371(3) Uani 1 1 d . . . . .
H01T H 0.719632 0.105968 0.366533 0.044 Uiso 1 1 calc R U . . .
C01U C -0.2291(16) 0.2625(14) 0.0015(3) 0.0371(3) Uani 1 1 d . . . . .
H01U H -0.241801 0.273648 -0.015841 0.044 Uiso 1 1 calc R U . . .
C01V C 0.2864(17) 0.6765(14) 0.4719(3) 0.0371(3) Uani 1 1 d . . . . .
C01W C 0.0264(16) -0.2614(14) 0.0588(3) 0.0371(3) Uani 1 1 d . . . . .
H01W H 0.057951 -0.312323 0.046523 0.044 Uiso 1 1 calc R U . . .
C01X C -0.3405(17) 0.2753(14) 0.0169(3) 0.0371(3) Uani 1 1 d . . . . .
H01X H -0.432724 0.297794 0.009827 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.2346(15) -0.0067(12) 0.0173(3) 0.0305(4) Uani 1 1 d . . . . .
H01Y H 0.173032 -0.021250 0.005691 0.037 Uiso 1 1 calc R U . . .
C01Z C 0.2674(17) 0.3647(14) 0.3074(3) 0.0371(3) Uani 1 1 d . . . . .
H01Z H 0.358741 0.349953 0.314583 0.044 Uiso 1 1 calc R U . . .
C020 C -0.0213(17) 0.4186(14) 0.3881(3) 0.0371(3) Uani 1 1 d . . . . .
C021 C 0.3230(15) 0.0603(12) 0.0098(3) 0.0305(4) Uani 1 1 d . . . . .
H021 H 0.326003 0.088160 -0.006915 0.037 Uiso 1 1 calc R U . . .
N022 N 0.2404(14) 0.2695(11) 0.2222(3) 0.0371(3) Uani 1 1 d . . . . .
C023 C 0.4366(15) 0.4803(12) 0.1680(3) 0.0305(4) Uani 1 1 d . . . . .
H023 H 0.493222 0.479782 0.181930 0.037 Uiso 1 1 calc R U . . .
C024 C 0.3540(15) -0.1925(12) 0.1438(3) 0.0305(4) Uani 1 1 d . . . . .
H024 H 0.282157 -0.214669 0.153019 0.037 Uiso 1 1 calc R U . . .
C025 C 0.5133(16) 0.8995(14) 0.4194(3) 0.0371(3) Uani 1 1 d . . . . .
H025 H 0.523979 0.962162 0.426628 0.044 Uiso 1 1 calc R U . . .
C026 C 0.0045(16) 0.1154(14) 0.0899(3) 0.0371(3) Uani 1 1 d . . . . .
H02H H 0.022493 0.065572 0.076363 0.044 Uiso 1 1 calc R U . . .
H02I H 0.073164 0.159307 0.088082 0.044 Uiso 1 1 calc R U . . .
C027 C 0.1450(17) 0.8265(14) 0.3532(3) 0.0371(3) Uani 1 1 d . . . . .
C029 C -0.2357(17) 0.1912(14) 0.1408(3) 0.0371(3) Uani 1 1 d . . . . .
C02A C -0.1448(17) -0.1039(14) 0.0726(3) 0.0371(3) Uani 1 1 d . . . . .
H02K H -0.229060 -0.044899 0.069612 0.044 Uiso 1 1 calc R U . . .
C02B C 0.2208(15) 0.5521(12) 0.1459(3) 0.0305(4) Uani 1 1 d . . . . .
H02D H 0.127622 0.601500 0.144306 0.037 Uiso 1 1 calc R U . . .
C02C C 0.3799(17) 0.1783(14) 0.3541(3) 0.0371(3) Uani 1 1 d . . . . .
H02C H 0.311244 0.157140 0.345248 0.044 Uiso 1 1 calc R U . . .
C02D C -0.0723(17) -0.1135(14) 0.0946(3) 0.0371(3) Uani 1 1 d . . . . .
C02E C 0.0095(17) -0.1441(14) 0.1866(3) 0.0371(3) Uani 1 1 d . . . . .
H02P H 0.055822 -0.125573 0.200015 0.044 Uiso 1 1 calc R U . . .
C02F C 0.2242(16) 0.3603(14) 0.4511(3) 0.0371(3) Uani 1 1 d . . . . .
H02F H 0.195143 0.438455 0.450796 0.044 Uiso 1 1 calc R U . . .
C02G C -0.0921(17) 0.2318(14) 0.0121(3) 0.0371(3) Uani 1 1 d . . . . .
H02Q H -0.010857 0.225058 0.001806 0.044 Uiso 1 1 calc R U . . .
C02H C 0.2714(17) 0.6331(14) 0.4496(3) 0.0371(3) Uani 1 1 d . . . . .
C02J C -0.0564(16) 0.2355(14) 0.3660(3) 0.0371(3) Uani 1 1 d . . . . .
H02J H -0.067815 0.173539 0.358548 0.044 Uiso 1 1 calc R U . . .
C02K C -0.0971(16) -0.1777(14) 0.0552(3) 0.0371(3) Uani 1 1 d . . . . .
H02S H -0.150050 -0.170904 0.040519 0.044 Uiso 1 1 calc R U . . .
C02L C 0.3240(15) -0.0273(12) 0.0584(3) 0.0305(4) Uani 1 1 d . . . . .
H02L H 0.323777 -0.057379 0.074954 0.037 Uiso 1 1 calc R U . . .
C02M C 0.5621(15) -0.1267(12) 0.1164(3) 0.0305(4) Uani 1 1 d . . . . .
H02M H 0.633758 -0.104261 0.107198 0.037 Uiso 1 1 calc R U . . .
C02N C 0.4058(15) 0.0840(12) 0.0278(3) 0.0305(4) Uani 1 1 d . . . . .
H02N H 0.460880 0.133046 0.023290 0.037 Uiso 1 1 calc R U . . .
C02O C 0.5165(17) 0.5122(14) 0.3394(3) 0.0371(3) Uani 1 1 d . . . . .
H02O H 0.475702 0.457876 0.346750 0.044 Uiso 1 1 calc R U . . .
C02P C 0.5901(17) 0.4784(14) 0.3989(3) 0.0371(3) Uani 1 1 d . . . . .
H02A H 0.635546 0.429958 0.385851 0.044 Uiso 1 1 calc R U . . .
H02B H 0.664228 0.505326 0.406082 0.044 Uiso 1 1 calc R U . . .
C02Q C 0.3570(15) 0.1575(12) 0.1449(3) 0.0305(4) Uani 1 1 d . . . . .
H02E H 0.288012 0.116857 0.150390 0.037 Uiso 1 1 calc R U . . .
H02G H 0.357410 0.210612 0.157196 0.037 Uiso 1 1 calc R U . . .
C02R C 0.5266(15) -0.2209(12) 0.1104(3) 0.0305(4) Uani 1 1 d . . . . .
H02R H 0.571773 -0.260154 0.096851 0.037 Uiso 1 1 calc R U . . .
C02S C -0.0743(17) 0.5365(14) 0.4322(3) 0.0371(3) Uani 1 1 d . . . . .
C02T C -0.0960(16) 0.3348(14) 0.3536(3) 0.0371(3) Uani 1 1 d . . . . .
H02T H -0.133396 0.341686 0.337460 0.044 Uiso 1 1 calc R U . . .
C02U C 0.1209(16) 0.9397(14) 0.3528(3) 0.0371(3) Uani 1 1 d . . . . .
H02U H 0.078278 0.976673 0.366755 0.044 Uiso 1 1 calc R U . . .
C02V C 0.3606(17) 0.1956(14) 0.4342(3) 0.0371(3) Uani 1 1 d . . . . .
H02V H 0.426191 0.159184 0.422362 0.044 Uiso 1 1 calc R U . . .
C02W C -0.1968(17) 0.2270(14) 0.0532(3) 0.0371(3) Uani 1 1 d . . . . .
C02X C 0.4279(17) 0.6973(14) 0.5060(3) 0.0371(3) Uani 1 1 d . . . . .
H02X H 0.515363 0.673462 0.514718 0.044 Uiso 1 1 calc R U . . .
C02Y C -0.1598(17) 0.9888(14) 0.4208(3) 0.0371(3) Uani 1 1 d . . . . .
H02Y H -0.256647 1.030907 0.421802 0.044 Uiso 1 1 calc R U . . .
C02Z C 0.0247(17) 0.8488(14) 0.4020(3) 0.0371(3) Uani 1 1 d . . . . .
C030 C 0.3176(17) 0.3085(14) 0.4327(3) 0.0371(3) Uani 1 1 d . . . . .
C031 C -0.0486(17) 0.3833(14) 0.0810(3) 0.0371(3) Uani 1 1 d . . . . .
H031 H 0.012461 0.339037 0.069597 0.044 Uiso 1 1 calc R U . . .
C032 C 0.0467(17) 0.0772(14) 0.2511(3) 0.0371(3) Uani 1 1 d . . . . .
H03A H 0.040861 0.005398 0.246738 0.056 Uiso 1 1 calc R U . . .
H03B H -0.048009 0.130508 0.250108 0.056 Uiso 1 1 calc R U . . .
H03C H 0.082611 0.070146 0.268001 0.056 Uiso 1 1 calc R U . . .
C033 C 0.4846(15) 0.4045(12) 0.1516(3) 0.0305(4) Uani 1 1 d . . . . .
H033 H 0.577045 0.354439 0.153723 0.037 Uiso 1 1 calc R U . . .
C034 C -0.1622(17) 0.2171(14) 0.1555(3) 0.0371(3) Uani 1 1 d . . . . .
C035 C 0.2365(15) -0.0512(12) 0.0412(3) 0.0305(4) Uani 1 1 d . . . . .
H035 H 0.178671 -0.097874 0.045965 0.037 Uiso 1 1 calc R U . . .
C036 C 0.4157(17) 0.6473(14) 0.4846(3) 0.0371(3) Uani 1 1 d . . . . .
H036 H 0.495351 0.593260 0.478664 0.044 Uiso 1 1 calc R U . . .
C037 C -0.1335(17) 0.6635(14) 0.3859(3) 0.0371(3) Uani 1 1 d . . . . .
H03D H -0.209559 0.639371 0.378561 0.044 Uiso 1 1 calc R U . . .
H03E H -0.177341 0.714353 0.398625 0.044 Uiso 1 1 calc R U . . .
C038 C 0.1784(17) 0.4968(14) 0.3391(3) 0.0371(3) Uani 1 1 d . . . . .
C039 C 0.5921(16) 0.6687(14) 0.3433(3) 0.0371(3) Uani 1 1 d . . . . .
H039 H 0.602942 0.726398 0.352461 0.044 Uiso 1 1 calc R U . . .
C03A C 0.2741(15) 0.3763(12) 0.0428(3) 0.0305(4) Uani 1 1 d . . . . .
H03G H 0.224872 0.346328 0.031708 0.037 Uiso 1 1 calc R U . . .
C03B C -0.0638(17) 0.2363(14) 0.1727(3) 0.0371(3) Uani 1 1 d . . . . .
C03C C 0.2184(16) 0.1891(14) 0.4704(3) 0.0371(3) Uani 1 1 d . . . . .
H03F H 0.184291 0.149766 0.483579 0.044 Uiso 1 1 calc R U . . .
C03D C -0.0286(17) 0.4819(14) 0.0854(3) 0.0371(3) Uani 1 1 d . . . . .
H03J H 0.047053 0.504144 0.077490 0.044 Uiso 1 1 calc R U . . .
C03E C 0.1229(17) 0.3298(14) 0.2773(3) 0.0371(3) Uani 1 1 d . . . . .
C03F C 0.5977(15) 0.1217(12) 0.1886(3) 0.0305(4) Uani 1 1 d . . . . .
H03H H 0.582523 0.193522 0.180609 0.037 Uiso 1 1 calc R U . . .
C03G C -0.0892(17) -0.1014(14) 0.1459(3) 0.0371(3) Uani 1 1 d . . . . .
C03H C 0.4359(17) 0.2880(14) 0.3850(3) 0.0371(3) Uani 1 1 d . . . . .
C03I C 0.6380(16) 0.5750(14) 0.3053(3) 0.0371(3) Uani 1 1 d . . . . .
H03I H 0.680355 0.566433 0.289435 0.044 Uiso 1 1 calc R U . . .
C03J C 0.5849(15) 0.0371(12) 0.1750(3) 0.0305(4) Uani 1 1 d . . . . .
C03K C 0.5804(17) 0.2266(14) 0.3825(3) 0.0371(3) Uani 1 1 d . . . . .
H03K H 0.649929 0.242649 0.392169 0.044 Uiso 1 1 calc R U . . .
C03L C -0.1956(16) 0.4671(14) 0.4664(3) 0.0371(3) Uani 1 1 d . . . . .
H03L H -0.236895 0.412321 0.473257 0.044 Uiso 1 1 calc R U . . .
C03N C 0.4614(16) 0.9109(14) 0.3964(3) 0.0371(3) Uani 1 1 d . . . . .
H03N H 0.435802 0.981544 0.387624 0.044 Uiso 1 1 calc R U . . .
C03O C 0.2468(17) 0.9438(14) 0.3145(3) 0.0371(3) Uani 1 1 d . . . . .
H03O H 0.293642 0.981710 0.302976 0.044 Uiso 1 1 calc R U . . .
C03P C -0.1334(16) 0.6341(14) 0.4689(3) 0.0371(3) Uani 1 1 d . . . . .
H03P H -0.138204 0.696772 0.477719 0.044 Uiso 1 1 calc R U . . .
C03Q C -0.0687(17) 0.6275(14) 0.4457(3) 0.0371(3) Uani 1 1 d . . . . .
H03Q H -0.023594 0.680604 0.439112 0.044 Uiso 1 1 calc R U . . .
C03R C 0.0106(17) 0.4149(14) 0.2843(3) 0.0371(3) Uani 1 1 d . . . . .
H03R H -0.078523 0.432655 0.276173 0.044 Uiso 1 1 calc R U . . .
C03S C 0.5270(17) 0.1229(14) 0.3517(3) 0.0371(3) Uani 1 1 d . . . . .
H03S H 0.559346 0.070278 0.339831 0.044 Uiso 1 1 calc R U . . .
C03T C -0.1202(17) 0.9090(14) 0.4037(3) 0.0371(3) Uani 1 1 d . . . . .
H03T H -0.189060 0.895716 0.393355 0.044 Uiso 1 1 calc R U . . .
C03U C 0.3406(17) 0.1632(14) 0.2596(3) 0.0371(3) Uani 1 1 d . . . . .
H03U H 0.416138 0.103758 0.254305 0.044 Uiso 1 1 calc R U . . .
C03V C -0.1541(17) 0.3458(14) 0.0924(3) 0.0371(3) Uani 1 1 d . . . . .
C03W C -0.0268(16) -0.2433(14) 0.1883(3) 0.0371(3) Uani 1 1 d . . . . .
H03W H -0.004282 -0.290900 0.202958 0.044 Uiso 1 1 calc R U . . .
C03X C 0.6209(15) -0.0689(12) 0.1875(3) 0.0305(4) Uani 1 1 d . . . . .
H03X H 0.616203 -0.130250 0.179046 0.037 Uiso 1 1 calc R U . . .
C03Y C -0.1242(17) -0.2011(14) 0.1480(3) 0.0371(3) Uani 1 1 d . . . . .
H03Y H -0.169557 -0.219689 0.134517 0.044 Uiso 1 1 calc R U . . .
C03Z C 0.1226(17) 0.8711(14) 0.4167(3) 0.0371(3) Uani 1 1 d . . . . .
H03Z H 0.220281 0.831493 0.415302 0.044 Uiso 1 1 calc R U . . .
C040 C 0.1757(17) 0.3015(14) 0.4689(3) 0.0371(3) Uani 1 1 d . . . . .
H040 H 0.110367 0.338660 0.480714 0.044 Uiso 1 1 calc R U . . .
C041 C 0.1477(17) 0.1172(14) 0.2333(3) 0.0371(3) Uani 1 1 d . . . . .
C043 C 0.6479(16) 0.6586(14) 0.3187(3) 0.0371(3) Uani 1 1 d . . . . .
H043 H 0.692578 0.711094 0.311653 0.044 Uiso 1 1 calc R U . . .
C044 C 0.0822(17) 0.9489(14) 0.4332(3) 0.0371(3) Uani 1 1 d . . . . .
H044 H 0.151699 0.964609 0.442909 0.044 Uiso 1 1 calc R U . . .
C045 C 0.0310(17) 0.4755(14) 0.3038(3) 0.0371(3) Uani 1 1 d . . . . .
H045 H -0.043803 0.536920 0.308441 0.044 Uiso 1 1 calc R U . . .
C046 C 0.1763(17) 0.7613(14) 0.4821(3) 0.0371(3) Uani 1 1 d . . . . .
H046 H 0.087723 0.785470 0.473751 0.044 Uiso 1 1 calc R U . . .
C047 C 0.1610(17) 0.4456(14) 0.3166(3) 0.0371(3) Uani 1 1 d . . . . .
C048 C 0.1887(17) 0.8104(14) 0.5030(3) 0.0371(3) Uani 1 1 d . . . . .
H048 H 0.110564 0.864781 0.509241 0.044 Uiso 1 1 calc R U . . .
C049 C 0.2550(17) 0.3011(14) 0.2883(3) 0.0371(3) Uani 1 1 d . . . . .
C04A C -0.0232(16) 0.1680(14) 0.1951(3) 0.0371(3) Uani 1 1 d . . . . .
H04A H -0.066750 0.111189 0.199210 0.044 Uiso 1 1 calc R U . . .
C04B C 0.5644(16) 0.5022(14) 0.3153(3) 0.0371(3) Uani 1 1 d . . . . .
H04B H 0.547805 0.447553 0.305844 0.044 Uiso 1 1 calc R U . . .
C04C C 0.2638(17) 0.8290(14) 0.3140(3) 0.0371(3) Uani 1 1 d . . . . .
H04C H 0.307627 0.791633 0.300146 0.044 Uiso 1 1 calc R U . . .
C04D C 0.2756(16) 0.0231(14) 0.2248(3) 0.0371(3) Uani 1 1 d . . . . .
H04D H 0.332130 -0.015061 0.239134 0.056 Uiso 1 1 calc R U . . .
H04E H 0.335048 0.054499 0.213363 0.056 Uiso 1 1 calc R U . . .
H04F H 0.240242 -0.029268 0.216465 0.056 Uiso 1 1 calc R U . . .
C04F C 0.3108(16) 0.1304(15) 0.4531(3) 0.0371(3) Uani 1 1 d . . . . .
H04G H 0.338875 0.052150 0.453745 0.044 Uiso 1 1 calc R U . . .
C04G C -0.0760(17) 0.2120(14) 0.0368(3) 0.0371(3) Uani 1 1 d . . . . .
H04O H 0.017211 0.187550 0.043472 0.044 Uiso 1 1 calc R U . . .
C04H C 0.3219(16) 0.7773(14) 0.5148(3) 0.0371(3) Uani 1 1 d . . . . .
H04H H 0.336284 0.811627 0.529013 0.044 Uiso 1 1 calc R U . . .
C04I C 0.6315(15) 0.1048(12) 0.2131(3) 0.0305(4) Uani 1 1 d . . . . .
H04N H 0.626339 0.166298 0.222260 0.037 Uiso 1 1 calc R U . . .
C04J C -0.1383(16) 0.4633(14) 0.4426(3) 0.0371(3) Uani 1 1 d . . . . .
H04J H -0.144872 0.405329 0.433170 0.044 Uiso 1 1 calc R U . . .
C04K C 0.0754(17) 0.1816(14) 0.2106(3) 0.0371(3) Uani 1 1 d . . . . .
C04L C 0.2861(17) 0.3650(14) 0.2242(3) 0.0371(3) Uani 1 1 d . . . . .
H04I H 0.348461 0.373170 0.210254 0.056 Uiso 1 1 calc R U . . .
H04K H 0.338274 0.357537 0.239639 0.056 Uiso 1 1 calc R U . . .
H04L H 0.203135 0.430233 0.224048 0.056 Uiso 1 1 calc R U . . .
C04M C 0.3589(17) 0.2053(14) 0.2797(3) 0.0371(3) Uani 1 1 d . . . . .
H04M H 0.442791 0.172372 0.289105 0.044 Uiso 1 1 calc R U . . .
C04O C 0.2120(17) 0.2002(14) 0.2442(3) 0.0371(3) Uani 1 1 d . . . . .
C04Q C -0.1891(16) 0.5560(14) 0.4796(3) 0.0371(3) Uani 1 1 d . . . . .
H04Q H -0.224061 0.561176 0.495989 0.044 Uiso 1 1 calc R U . . .
C04R C 0.3375(17) 0.2644(14) 0.3696(3) 0.0371(3) Uani 1 1 d . . . . .
H04R H 0.240824 0.307571 0.369701 0.044 Uiso 1 1 calc R U . . .
C04S C 0.712(3) 0.567(2) 0.0384(5) 0.073(7) Uani 1 1 d . . . . .
H04P H 0.660125 0.520731 0.031163 0.087 Uiso 1 1 calc R U . . .
H04S H 0.736009 0.537353 0.055666 0.087 Uiso 1 1 calc R U . . .
C04T C 0.6740(15) -0.0025(12) 0.2250(3) 0.0305(4) Uani 1 1 d . . . . .
H04T H 0.708559 -0.016852 0.241407 0.037 Uiso 1 1 calc R U . . .
C04X C -0.0649(16) 1.0075(14) 0.4359(3) 0.0371(3) Uani 1 1 d . . . . .
H04X H -0.094714 1.058692 0.448108 0.044 Uiso 1 1 calc R U . . .
C04Y C 0.6616(15) -0.0841(12) 0.2111(3) 0.0305(4) Uani 1 1 d . . . . .
H04Y H 0.683517 -0.156957 0.218735 0.037 Uiso 1 1 calc R U . . .
C052 C 0.2171(16) 0.7715(15) 0.3334(3) 0.0371(3) Uani 1 1 d . . . . .
H052 H 0.234083 0.694083 0.333303 0.044 Uiso 1 1 calc R U . . .
C4 C -0.3317(17) 0.2585(14) 0.0422(3) 0.0371(3) Uani 1 1 d . . . . .
H4 H -0.415293 0.268026 0.052038 0.044 Uiso 1 1 calc R U . . .
Ru1 Ru 0.66840(11) 0.13891(8) 0.11365(2) 0.0228(3) Uani 1 1 d . . . . .


_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
Ru02 P003 2.367(4) . ?
Ru02 P004 2.362(4) . ?
Ru02 P008 2.350(5) . ?
Ru02 P00B 2.350(5) . ?
Ru02 C00U 2.046(18) . ?
Ru02 C00Y 2.091(18) . ?
P003 C020 1.803(17) . ?
P003 C02S 1.847(18) . ?
P003 C037 1.919(17) . ?
P004 C010 1.818(18) . ?
P004 C01J 1.859(17) . ?
P004 C02P 1.831(17) . ?
P005 C026 1.884(16) . ?
P005 C02W 1.824(18) . ?
P005 C03V 1.851(17) . ?
P005 Ru1 2.373(4) 1_455 ?
P006 C00 1.882(16) . ?
P006 C02D 1.840(17) . ?
P006 C03G 1.829(18) . ?
P006 Ru1 2.344(4) 1_455 ?
P007 C00L 1.852(15) . ?
P007 C016 1.808(17) . ?
P007 C01P 1.839(16) . ?
P007 Ru1 2.368(4) . ?
P008 C01O 1.810(16) . ?
P008 C030 1.839(18) . ?
P008 C03H 1.816(18) . ?
P009 C00T 1.840(15) . ?
P009 C02Q 1.828(14) . ?
P009 C03J 1.826(17) . ?
P009 Ru1 2.361(4) . ?
Cl00 C04S 1.77(3) . ?
P00B C01F 1.826(16) . ?
P00B C027 1.861(18) . ?
P00B C02Z 1.851(17) . ?
Cl0A C04S 1.80(3) . ?
C00 H00C 0.9900 . ?
C00 H00D 0.9900 . ?
C00 C026 1.49(2) . ?
C00K H00K 0.9500 . ?
C00K C014 1.42(2) . ?
C00K C02D 1.37(2) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C02Q 1.56(2) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.35(2) . ?
C00M C03D 1.37(2) . ?
C00N H00N 0.9500 . ?
C00N C01E 1.42(2) . ?
C00O C017 1.19(2) . ?
C00O C01B 1.46(2) . ?
C00P H00P 0.9500 . ?
C00P C015 1.39(2) . ?
C00P C019 1.38(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C01R 1.38(2) . ?
C00Q C03B 1.44(2) . ?
C00S H00S 0.9500 . ?
C00S C01J 1.33(2) . ?
C00S C03N 1.40(2) . ?
C00T C01G 1.40(2) . ?
C00T C02M 1.37(2) . ?
C00U C038 1.21(2) . ?
C00W H00W 0.9500 . ?
C00W C01J 1.45(2) . ?
C00W C01S 1.38(2) . ?
O00X C03E 1.39(2) . ?
O00X C04O 1.507(19) . ?
C00Y C02H 1.21(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.40(2) . ?
C00Z C03A 1.35(2) . ?
C010 C02O 1.40(2) . ?
C010 C039 1.35(2) . ?
C013 H013 0.9500 . ?
C013 C020 1.43(2) . ?
C013 C02T 1.42(2) . ?
C014 H014 0.9500 . ?
C014 C01W 1.37(2) . ?
C015 H015 0.9500 . ?
C015 C03A 1.39(2) . ?
C016 C019 1.42(2) . ?
C017 Ru1 2.069(16) . ?
C018 H018 0.9500 . ?
C018 C023 1.36(2) . ?
C018 C02B 1.39(2) . ?
C019 H019 0.9500 . ?
C01A H01F 0.9500 . ?
C01A C02E 1.38(2) . ?
C01A C03G 1.40(2) . ?
C01B C02L 1.38(2) . ?
C01B C02N 1.39(2) . ?
C01C H01C 0.9500 . ?
C01C C01L 1.45(2) . ?
C01C C02J 1.39(2) . ?
C01E H01J 0.9500 . ?
C01E C03V 1.39(2) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01F C037 1.46(2) . ?
C01G H01G 0.9500 . ?
C01G C024 1.38(2) . ?
C01H H01H 0.9500 . ?
C01H C02U 1.35(2) . ?
C01H C03O 1.43(2) . ?
C01I H01I 0.9500 . ?
C01I C024 1.45(2) . ?
C01I C02R 1.36(2) . ?
C01K H01K 0.9500 . ?
C01K C01P 1.40(2) . ?
C01K C02B 1.35(2) . ?
C01L H01L 0.9500 . ?
C01L C020 1.36(2) . ?
C01N C01R 1.40(2) . ?
C01N N022 1.43(2) . ?
C01N C04K 1.45(2) . ?
C01O H01D 0.9900 . ?
C01O H01E 0.9900 . ?
C01O C02P 1.54(2) . ?
C01P C033 1.40(2) . ?
C01Q H01Q 0.9500 . ?
C01Q C03W 1.40(2) . ?
C01Q C03Y 1.40(2) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C025 1.42(2) . ?
C01T H01T 0.9500 . ?
C01T C03K 1.33(2) . ?
C01T C03S 1.38(2) . ?
C01U H01U 0.9500 . ?
C01U C01X 1.34(2) . ?
C01U C02G 1.41(2) . ?
C01V C02H 1.40(2) . ?
C01V C036 1.40(2) . ?
C01V C046 1.42(2) . ?
C01W H01W 0.9500 . ?
C01W C02K 1.37(2) . ?
C01X H01X 0.9500 . ?
C01X C4 1.38(2) . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.41(2) . ?
C01Y C035 1.37(2) . ?
C01Z H01Z 0.9500 . ?
C01Z C047 1.35(2) . ?
C01Z C049 1.40(2) . ?
C021 H021 0.9500 . ?
C021 C02N 1.39(2) . ?
N022 C04L 1.42(2) . ?
N022 C04O 1.49(2) . ?
C023 H023 0.9500 . ?
C023 C033 1.34(2) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C03N 1.35(2) . ?
C026 H02H 0.9900 . ?
C026 H02I 0.9900 . ?
C027 C02U 1.39(2) . ?
C027 C052 1.40(2) . ?
C029 C034 1.22(2) . ?
C029 Ru1 2.027(17) 1_455 ?
C02A H02K 0.9500 . ?
C02A C02D 1.39(2) . ?
C02A C02K 1.37(2) . ?
C02B H02D 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C03S 1.42(2) . ?
C02C C04R 1.40(2) . ?
C02E H02P 0.9500 . ?
C02E C03W 1.40(2) . ?
C02F H02F 0.9500 . ?
C02F C030 1.41(2) . ?
C02F C040 1.34(2) . ?
C02G H02Q 0.9500 . ?
C02G C04G 1.35(2) . ?
C02J H02J 0.9500 . ?
C02J C02T 1.34(2) . ?
C02K H02S 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C035 1.40(2) . ?
C02M H02M 0.9500 . ?
C02M C02R 1.40(2) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C04B 1.39(2) . ?
C02P H02A 0.9900 . ?
C02P H02B 0.9900 . ?
C02Q H02E 0.9900 . ?
C02Q H02G 0.9900 . ?
C02R H02R 0.9500 . ?
C02S C03Q 1.43(2) . ?
C02S C04J 1.35(2) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C030 1.37(2) . ?
C02V C04F 1.43(2) . ?
C02W C04G 1.44(2) . ?
C02W C4 1.40(2) . ?
C02X H02X 0.9500 . ?
C02X C036 1.40(2) . ?
C02X C04H 1.34(2) . ?
C02Y H02Y 0.9500 . ?
C02Y C03T 1.40(2) . ?
C02Y C04X 1.34(2) . ?
C02Z C03T 1.41(2) . ?
C02Z C03Z 1.37(2) . ?
C031 H031 0.9500 . ?
C031 C03D 1.36(2) . ?
C031 C03V 1.38(2) . ?
C032 H03A 0.9800 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C032 C041 1.53(2) . ?
C033 H033 0.9500 . ?
C034 C03B 1.45(2) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H03D 0.9900 . ?
C037 H03E 0.9900 . ?
C038 C047 1.47(2) . ?
C039 H039 0.9500 . ?
C039 C043 1.44(2) . ?
C03A H03G 0.9500 . ?
C03B C04A 1.43(2) . ?
C03C H03F 0.9500 . ?
C03C C040 1.36(2) . ?
C03C C04F 1.40(2) . ?
C03D H03J 0.9500 . ?
C03E C03R 1.37(2) . ?
C03E C049 1.38(2) . ?
C03F H03H 0.9500 . ?
C03F C03J 1.39(2) . ?
C03F C04I 1.37(2) . ?
C03G C03Y 1.40(2) . ?
C03H C03K 1.42(2) . ?
C03H C04R 1.41(2) . ?
C03I H03I 0.9500 . ?
C03I C043 1.36(2) . ?
C03I C04B 1.40(2) . ?
C03J C03X 1.41(2) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C04J 1.39(2) . ?
C03L C04Q 1.40(2) . ?
C03N H03N 0.9500 . ?
C03O H03O 0.9500 . ?
C03O C04C 1.42(2) . ?
C03P H03P 0.9500 . ?
C03P C03Q 1.40(2) . ?
C03P C04Q 1.35(2) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C045 1.42(2) . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03U C04M 1.30(2) . ?
C03U C04O 1.47(2) . ?
C03W H03W 0.9500 . ?
C03X H03X 0.9500 . ?
C03X C04Y 1.34(2) . ?
C03Y H03Y 0.9500 . ?
C03Z H03Z 0.9500 . ?
C03Z C044 1.36(2) . ?
C040 H040 0.9500 . ?
C041 C04D 1.55(2) . ?
C041 C04K 1.50(2) . ?
C041 C04O 1.54(2) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C044 C04X 1.43(2) . ?
C045 H045 0.9500 . ?
C045 C047 1.41(2) . ?
C046 H046 0.9500 . ?
C046 C048 1.36(2) . ?
C048 H048 0.9500 . ?
C048 C04H 1.41(2) . ?
C049 C04M 1.45(2) . ?
C04A H04A 0.9500 . ?
C04A C04K 1.36(2) . ?
C04B H04B 0.9500 . ?
C04C H04C 0.9500 . ?
C04C C052 1.38(2) . ?
C04D H04D 0.9800 . ?
C04D H04E 0.9800 . ?
C04D H04F 0.9800 . ?
C04F H04G 0.9500 . ?
C04G H04O 0.9500 . ?
C04H H04H 0.9500 . ?
C04I H04N 0.9500 . ?
C04I C04T 1.41(2) . ?
C04J H04J 0.9500 . ?
C04L H04I 0.9800 . ?
C04L H04K 0.9800 . ?
C04L H04L 0.9800 . ?
C04M H04M 0.9500 . ?
C04Q H04Q 0.9500 . ?
C04R H04R 0.9500 . ?
C04S H04P 0.9900 . ?
C04S H04S 0.9900 . ?
C04T H04T 0.9500 . ?
C04T C04Y 1.37(2) . ?
C04X H04X 0.9500 . ?
C04Y H04Y 0.9500 . ?
C052 H052 0.9500 . ?
C4 H4 0.9500 . ?

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
P004 Ru02 P003 178.75(17) . . ?
P008 Ru02 P003 98.32(16) . . ?
P008 Ru02 P004 81.90(16) . . ?
P00B Ru02 P003 82.63(15) . . ?
P00B Ru02 P004 97.14(16) . . ?
P00B Ru02 P008 178.99(18) . . ?
C00U Ru02 P003 83.5(5) . . ?
C00U Ru02 P004 95.3(5) . . ?
C00U Ru02 P008 95.5(5) . . ?
C00U Ru02 P00B 84.2(5) . . ?
C00U Ru02 C00Y 178.6(6) . . ?
C00Y Ru02 P003 95.4(4) . . ?
C00Y Ru02 P004 85.9(4) . . ?
C00Y Ru02 P008 85.4(5) . . ?
C00Y Ru02 P00B 94.8(5) . . ?
C020 P003 Ru02 115.5(5) . . ?
C020 P003 C02S 104.9(8) . . ?
C020 P003 C037 106.3(8) . . ?
C02S P003 Ru02 122.5(5) . . ?
C02S P003 C037 98.8(8) . . ?
C037 P003 Ru02 106.4(5) . . ?
C010 P004 Ru02 121.5(6) . . ?
C010 P004 C01J 103.9(8) . . ?
C010 P004 C02P 98.8(8) . . ?
C01J P004 Ru02 116.7(5) . . ?
C02P P004 Ru02 108.0(5) . . ?
C02P P004 C01J 105.5(8) . . ?
C026 P005 Ru1 107.8(6) . 1_455 ?
C02W P005 C026 99.7(8) . . ?
C02W P005 C03V 100.2(8) . . ?
C02W P005 Ru1 124.4(5) . 1_455 ?
C03V P005 C026 102.1(7) . . ?
C03V P005 Ru1 119.0(6) . 1_455 ?
C00 P006 Ru1 107.0(6) . 1_455 ?
C02D P006 C00 98.1(7) . . ?
C02D P006 Ru1 122.7(6) . 1_455 ?
C03G P006 C00 104.8(8) . . ?
C03G P006 C02D 100.0(8) . . ?
C03G P006 Ru1 120.9(5) . 1_455 ?
C00L P007 Ru1 105.0(5) . . ?
C016 P007 C00L 101.6(7) . . ?
C016 P007 C01P 100.5(7) . . ?
C016 P007 Ru1 122.3(5) . . ?
C01P P007 C00L 97.6(7) . . ?
C01P P007 Ru1 124.8(5) . . ?
C01O P008 Ru02 106.4(6) . . ?
C01O P008 C030 102.0(8) . . ?
C01O P008 C03H 104.4(8) . . ?
C030 P008 Ru02 121.6(5) . . ?
C03H P008 Ru02 119.2(6) . . ?
C03H P008 C030 100.8(8) . . ?
C00T P009 Ru1 118.0(5) . . ?
C02Q P009 C00T 102.7(7) . . ?
C02Q P009 Ru1 108.6(5) . . ?
C03J P009 C00T 104.4(7) . . ?
C03J P009 C02Q 100.1(7) . . ?
C03J P009 Ru1 120.3(5) . . ?
C01F P00B Ru02 104.7(6) . . ?
C01F P00B C027 101.2(8) . . ?
C01F P00B C02Z 105.9(8) . . ?
C027 P00B Ru02 122.4(5) . . ?
C02Z P00B Ru02 118.7(6) . . ?
C02Z P00B C027 101.7(8) . . ?
P006 C00 H00C 110.9 . . ?
P006 C00 H00D 110.9 . . ?
H00C C00 H00D 108.9 . . ?
C026 C00 P006 104.3(11) . . ?
C026 C00 H00C 110.9 . . ?
C026 C00 H00D 110.9 . . ?
C014 C00K H00K 119.0 . . ?
C02D C00K H00K 119.0 . . ?
C02D C00K C014 121.9(16) . . ?
P007 C00L H00A 110.8 . . ?
P007 C00L H00B 110.8 . . ?
H00A C00L H00B 108.8 . . ?
C02Q C00L P007 104.9(10) . . ?
C02Q C00L H00A 110.8 . . ?
C02Q C00L H00B 110.8 . . ?
C00N C00M H00M 120.1 . . ?
C00N C00M C03D 119.7(16) . . ?
C03D C00M H00M 120.1 . . ?
C00M C00N H00N 120.0 . . ?
C00M C00N C01E 120.1(16) . . ?
C01E C00N H00N 120.0 . . ?
C017 C00O C01B 179.6(19) . . ?
C015 C00P H00P 119.8 . . ?
C019 C00P H00P 119.8 . . ?
C019 C00P C015 120.4(15) . . ?
C01R C00Q H00Q 118.4 . . ?
C01R C00Q C03B 123.3(17) . . ?
C03B C00Q H00Q 118.4 . . ?
C01J C00S H00S 120.2 . . ?
C01J C00S C03N 119.6(17) . . ?
C03N C00S H00S 120.2 . . ?
C01G C00T P009 118.3(11) . . ?
C02M C00T P009 122.0(12) . . ?
C02M C00T C01G 119.6(14) . . ?
C038 C00U Ru02 174.5(15) . . ?
C01J C00W H00W 121.0 . . ?
C01S C00W H00W 121.0 . . ?
C01S C00W C01J 118.0(16) . . ?
C03E O00X C04O 120.1(12) . . ?
C02H C00Y Ru02 178.7(15) . . ?
C016 C00Z H00Z 119.4 . . ?
C03A C00Z H00Z 119.4 . . ?
C03A C00Z C016 121.3(15) . . ?
C02O C010 P004 117.6(13) . . ?
C039 C010 P004 126.1(14) . . ?
C039 C010 C02O 116.2(16) . . ?
C020 C013 H013 120.4 . . ?
C02T C013 H013 120.4 . . ?
C02T C013 C020 119.2(16) . . ?
C00K C014 H014 121.2 . . ?
C01W C014 C00K 117.6(16) . . ?
C01W C014 H014 121.2 . . ?
C00P C015 H015 120.7 . . ?
C00P C015 C03A 118.5(16) . . ?
C03A C015 H015 120.7 . . ?
C00Z C016 P007 122.6(12) . . ?
C00Z C016 C019 117.2(15) . . ?
C019 C016 P007 120.1(12) . . ?
C00O C017 Ru1 173.1(13) . . ?
C023 C018 H018 120.6 . . ?
C023 C018 C02B 118.9(15) . . ?
C02B C018 H018 120.6 . . ?
C00P C019 C016 120.8(15) . . ?
C00P C019 H019 119.6 . . ?
C016 C019 H019 119.6 . . ?
C02E C01A H01F 120.3 . . ?
C02E C01A C03G 119.3(16) . . ?
C03G C01A H01F 120.3 . . ?
C02L C01B C00O 120.9(15) . . ?
C02L C01B C02N 117.6(15) . . ?
C02N C01B C00O 121.4(14) . . ?
C01L C01C H01C 120.9 . . ?
C02J C01C H01C 120.9 . . ?
C02J C01C C01L 118.1(16) . . ?
C00N C01E H01J 119.9 . . ?
C03V C01E C00N 120.2(15) . . ?
C03V C01E H01J 119.9 . . ?
P00B C01F H01A 110.0 . . ?
P00B C01F H01B 110.0 . . ?
H01A C01F H01B 108.4 . . ?
C037 C01F P00B 108.3(12) . . ?
C037 C01F H01A 110.0 . . ?
C037 C01F H01B 110.0 . . ?
C00T C01G H01G 119.9 . . ?
C024 C01G C00T 120.3(14) . . ?
C024 C01G H01G 119.9 . . ?
C02U C01H H01H 120.3 . . ?
C02U C01H C03O 119.5(16) . . ?
C03O C01H H01H 120.3 . . ?
C024 C01I H01I 120.1 . . ?
C02R C01I H01I 120.1 . . ?
C02R C01I C024 119.8(14) . . ?
C00S C01J P004 122.6(14) . . ?
C00S C01J C00W 121.6(16) . . ?
C00W C01J P004 115.6(13) . . ?
C01P C01K H01K 118.5 . . ?
C02B C01K H01K 118.5 . . ?
C02B C01K C01P 122.9(16) . . ?
C01C C01L H01L 119.5 . . ?
C020 C01L C01C 121.0(17) . . ?
C020 C01L H01L 119.5 . . ?
C01R C01N N022 128.2(15) . . ?
C01R C01N C04K 122.9(15) . . ?
N022 C01N C04K 108.9(15) . . ?
P008 C01O H01D 110.5 . . ?
P008 C01O H01E 110.5 . . ?
H01D C01O H01E 108.7 . . ?
C02P C01O P008 106.3(11) . . ?
C02P C01O H01D 110.5 . . ?
C02P C01O H01E 110.5 . . ?
C01K C01P P007 120.7(12) . . ?
C033 C01P P007 123.8(11) . . ?
C033 C01P C01K 115.3(14) . . ?
C03W C01Q H01Q 122.0 . . ?
C03Y C01Q H01Q 122.0 . . ?
C03Y C01Q C03W 116.1(16) . . ?
C00Q C01R C01N 116.9(16) . . ?
C00Q C01R H01R 121.5 . . ?
C01N C01R H01R 121.5 . . ?
C00W C01S H01S 120.5 . . ?
C00W C01S C025 119.0(17) . . ?
C025 C01S H01S 120.5 . . ?
C03K C01T H01T 119.2 . . ?
C03K C01T C03S 121.6(16) . . ?
C03S C01T H01T 119.2 . . ?
C01X C01U H01U 121.3 . . ?
C01X C01U C02G 117.4(17) . . ?
C02G C01U H01U 121.3 . . ?
C02H C01V C046 122.7(15) . . ?
C036 C01V C02H 122.2(15) . . ?
C036 C01V C046 114.8(15) . . ?
C014 C01W H01W 119.5 . . ?
C014 C01W C02K 121.0(17) . . ?
C02K C01W H01W 119.5 . . ?
C01U C01X H01X 117.4 . . ?
C01U C01X C4 125.2(16) . . ?
C4 C01X H01X 117.4 . . ?
C021 C01Y H01Y 119.6 . . ?
C035 C01Y H01Y 119.6 . . ?
C035 C01Y C021 120.8(15) . . ?
C047 C01Z H01Z 117.1 . . ?
C047 C01Z C049 125.9(16) . . ?
C049 C01Z H01Z 117.1 . . ?
C013 C020 P003 119.8(13) . . ?
C01L C020 P003 121.2(14) . . ?
C01L C020 C013 118.9(16) . . ?
C01Y C021 H021 121.3 . . ?
C02N C021 C01Y 117.4(15) . . ?
C02N C021 H021 121.3 . . ?
C01N N022 C04O 106.8(13) . . ?
C04L N022 C01N 119.5(14) . . ?
C04L N022 C04O 122.9(14) . . ?
C018 C023 H023 119.4 . . ?
C033 C023 C018 121.3(16) . . ?
C033 C023 H023 119.4 . . ?
C01G C024 C01I 119.1(14) . . ?
C01G C024 H024 120.4 . . ?
C01I C024 H024 120.4 . . ?
C01S C025 H025 119.5 . . ?
C03N C025 C01S 120.9(16) . . ?
C03N C025 H025 119.5 . . ?
P005 C026 H02H 108.8 . . ?
P005 C026 H02I 108.8 . . ?
C00 C026 P005 113.7(11) . . ?
C00 C026 H02H 108.8 . . ?
C00 C026 H02I 108.8 . . ?
H02H C026 H02I 107.7 . . ?
C02U C027 P00B 123.0(13) . . ?
C02U C027 C052 118.5(16) . . ?
C052 C027 P00B 118.6(13) . . ?
C034 C029 Ru1 171.7(14) . 1_455 ?
C02D C02A H02K 119.4 . . ?
C02K C02A H02K 119.4 . . ?
C02K C02A C02D 121.1(16) . . ?
C018 C02B H02D 120.3 . . ?
C01K C02B C018 119.3(14) . . ?
C01K C02B H02D 120.3 . . ?
C03S C02C H02C 120.4 . . ?
C04R C02C H02C 120.4 . . ?
C04R C02C C03S 119.2(15) . . ?
C00K C02D P006 119.2(13) . . ?
C00K C02D C02A 117.7(16) . . ?
C02A C02D P006 122.6(13) . . ?
C01A C02E H02P 119.7 . . ?
C01A C02E C03W 120.5(16) . . ?
C03W C02E H02P 119.7 . . ?
C030 C02F H02F 119.4 . . ?
C040 C02F H02F 119.4 . . ?
C040 C02F C030 121.3(16) . . ?
C01U C02G H02Q 119.8 . . ?
C04G C02G C01U 120.4(16) . . ?
C04G C02G H02Q 119.8 . . ?
C00Y C02H C01V 171.4(19) . . ?
C01C C02J H02J 119.2 . . ?
C02T C02J C01C 121.5(17) . . ?
C02T C02J H02J 119.2 . . ?
C01W C02K H02S 119.8 . . ?
C02A C02K C01W 120.5(17) . . ?
C02A C02K H02S 119.8 . . ?
C01B C02L H02L 119.2 . . ?
C01B C02L C035 121.7(16) . . ?
C035 C02L H02L 119.2 . . ?
C00T C02M H02M 119.3 . . ?
C00T C02M C02R 121.5(14) . . ?
C02R C02M H02M 119.3 . . ?
C01B C02N C021 122.9(14) . . ?
C01B C02N H02N 118.6 . . ?
C021 C02N H02N 118.6 . . ?
C010 C02O H02O 117.8 . . ?
C04B C02O C010 124.3(16) . . ?
C04B C02O H02O 117.8 . . ?
P004 C02P H02A 108.7 . . ?
P004 C02P H02B 108.7 . . ?
C01O C02P P004 114.0(11) . . ?
C01O C02P H02A 108.7 . . ?
C01O C02P H02B 108.7 . . ?
H02A C02P H02B 107.6 . . ?
P009 C02Q H02E 109.8 . . ?
P009 C02Q H02G 109.8 . . ?
C00L C02Q P009 109.3(10) . . ?
C00L C02Q H02E 109.8 . . ?
C00L C02Q H02G 109.8 . . ?
H02E C02Q H02G 108.3 . . ?
C01I C02R C02M 119.7(15) . . ?
C01I C02R H02R 120.2 . . ?
C02M C02R H02R 120.2 . . ?
C03Q C02S P003 114.0(12) . . ?
C04J C02S P003 126.9(14) . . ?
C04J C02S C03Q 119.1(16) . . ?
C013 C02T H02T 119.4 . . ?
C02J C02T C013 121.2(17) . . ?
C02J C02T H02T 119.4 . . ?
C01H C02U C027 122.4(17) . . ?
C01H C02U H02U 118.8 . . ?
C027 C02U H02U 118.8 . . ?
C030 C02V H02V 118.7 . . ?
C030 C02V C04F 122.7(16) . . ?
C04F C02V H02V 118.7 . . ?
C04G C02W P005 123.4(12) . . ?
C4 C02W P005 119.9(13) . . ?
C4 C02W C04G 116.7(16) . . ?
C036 C02X H02X 118.5 . . ?
C04H C02X H02X 118.5 . . ?
C04H C02X C036 123.0(16) . . ?
C03T C02Y H02Y 119.1 . . ?
C04X C02Y H02Y 119.1 . . ?
C04X C02Y C03T 121.9(16) . . ?
C03T C02Z P00B 121.9(13) . . ?
C03Z C02Z P00B 118.3(12) . . ?
C03Z C02Z C03T 119.7(16) . . ?
C02F C030 P008 120.5(13) . . ?
C02V C030 P008 122.0(13) . . ?
C02V C030 C02F 117.4(16) . . ?
C03D C031 H031 118.9 . . ?
C03D C031 C03V 122.2(16) . . ?
C03V C031 H031 118.9 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
C041 C032 H03A 109.5 . . ?
C041 C032 H03B 109.5 . . ?
C041 C032 H03C 109.5 . . ?
C01P C033 H033 119.0 . . ?
C023 C033 C01P 122.1(14) . . ?
C023 C033 H033 119.0 . . ?
C029 C034 C03B 173.8(18) . . ?
C01Y C035 C02L 119.5(14) . . ?
C01Y C035 H035 120.2 . . ?
C02L C035 H035 120.2 . . ?
C01V C036 H036 119.9 . . ?
C02X C036 C01V 120.2(16) . . ?
C02X C036 H036 119.9 . . ?
P003 C037 H03D 109.3 . . ?
P003 C037 H03E 109.3 . . ?
C01F C037 P003 111.8(11) . . ?
C01F C037 H03D 109.3 . . ?
C01F C037 H03E 109.3 . . ?
H03D C037 H03E 107.9 . . ?
C00U C038 C047 173.0(19) . . ?
C010 C039 H039 119.5 . . ?
C010 C039 C043 121.0(16) . . ?
C043 C039 H039 119.5 . . ?
C00Z C03A C015 121.7(15) . . ?
C00Z C03A H03G 119.1 . . ?
C015 C03A H03G 119.1 . . ?
C00Q C03B C034 121.0(16) . . ?
C04A C03B C00Q 116.8(15) . . ?
C04A C03B C034 122.2(15) . . ?
C040 C03C H03F 119.1 . . ?
C040 C03C C04F 121.7(17) . . ?
C04F C03C H03F 119.1 . . ?
C00M C03D H03J 119.7 . . ?
C031 C03D C00M 120.5(16) . . ?
C031 C03D H03J 119.7 . . ?
C03R C03E O00X 114.4(14) . . ?
C03R C03E C049 123.1(16) . . ?
C049 C03E O00X 122.5(15) . . ?
C03J C03F H03H 119.0 . . ?
C04I C03F H03H 119.0 . . ?
C04I C03F C03J 122.0(15) . . ?
C01A C03G P006 119.9(13) . . ?
C01A C03G C03Y 119.2(16) . . ?
C03Y C03G P006 120.9(13) . . ?
C03K C03H P008 123.7(13) . . ?
C04R C03H P008 119.4(12) . . ?
C04R C03H C03K 116.9(15) . . ?
C043 C03I H03I 120.5 . . ?
C043 C03I C04B 119.0(16) . . ?
C04B C03I H03I 120.5 . . ?
C03F C03J P009 121.9(12) . . ?
C03F C03J C03X 115.7(15) . . ?
C03X C03J P009 122.3(12) . . ?
C01T C03K C03H 122.2(16) . . ?
C01T C03K H03K 118.9 . . ?
C03H C03K H03K 118.9 . . ?
C04J C03L H03L 121.7 . . ?
C04J C03L C04Q 116.7(16) . . ?
C04Q C03L H03L 121.7 . . ?
C00S C03N H03N 119.6 . . ?
C025 C03N C00S 120.8(17) . . ?
C025 C03N H03N 119.6 . . ?
C01H C03O H03O 121.6 . . ?
C04C C03O C01H 116.8(16) . . ?
C04C C03O H03O 121.6 . . ?
C03Q C03P H03P 118.3 . . ?
C04Q C03P H03P 118.3 . . ?
C04Q C03P C03Q 123.3(17) . . ?
C02S C03Q H03Q 121.8 . . ?
C03P C03Q C02S 116.4(15) . . ?
C03P C03Q H03Q 121.8 . . ?
C03E C03R H03R 120.8 . . ?
C03E C03R C045 118.4(15) . . ?
C045 C03R H03R 120.8 . . ?
C01T C03S C02C 118.6(16) . . ?
C01T C03S H03S 120.7 . . ?
C02C C03S H03S 120.7 . . ?
C02Y C03T C02Z 118.4(16) . . ?
C02Y C03T H03T 120.8 . . ?
C02Z C03T H03T 120.8 . . ?
C04M C03U H03U 117.4 . . ?
C04M C03U C04O 125.1(16) . . ?
C04O C03U H03U 117.4 . . ?
C01E C03V P005 120.2(12) . . ?
C031 C03V P005 122.5(13) . . ?
C031 C03V C01E 117.2(16) . . ?
C01Q C03W H03W 119.0 . . ?
C02E C03W C01Q 121.9(17) . . ?
C02E C03W H03W 119.0 . . ?
C03J C03X H03X 119.5 . . ?
C04Y C03X C03J 120.9(14) . . ?
C04Y C03X H03X 119.5 . . ?
C01Q C03Y C03G 123.0(16) . . ?
C01Q C03Y H03Y 118.5 . . ?
C03G C03Y H03Y 118.5 . . ?
C02Z C03Z H03Z 119.5 . . ?
C044 C03Z C02Z 121.0(16) . . ?
C044 C03Z H03Z 119.5 . . ?
C02F C040 C03C 121.2(16) . . ?
C02F C040 H040 119.4 . . ?
C03C C040 H040 119.4 . . ?
C032 C041 C04D 113.9(14) . . ?
C032 C041 C04O 113.1(14) . . ?
C04K C041 C032 113.4(13) . . ?
C04K C041 C04D 107.3(14) . . ?
C04K C041 C04O 102.1(14) . . ?
C04O C041 C04D 106.1(13) . . ?
C039 C043 H043 119.4 . . ?
C03I C043 C039 121.2(16) . . ?
C03I C043 H043 119.4 . . ?
C03Z C044 H044 119.9 . . ?
C03Z C044 C04X 120.2(16) . . ?
C04X C044 H044 119.9 . . ?
C03R C045 H045 119.7 . . ?
C047 C045 C03R 120.6(15) . . ?
C047 C045 H045 119.7 . . ?
C01V C046 H046 117.6 . . ?
C048 C046 C01V 124.8(16) . . ?
C048 C046 H046 117.6 . . ?
C01Z C047 C038 122.0(15) . . ?
C01Z C047 C045 116.3(16) . . ?
C045 C047 C038 121.6(15) . . ?
C046 C048 H048 121.2 . . ?
C046 C048 C04H 117.5(16) . . ?
C04H C048 H048 121.2 . . ?
C01Z C049 C04M 128.4(15) . . ?
C03E C049 C01Z 115.3(15) . . ?
C03E C049 C04M 116.2(15) . . ?
C03B C04A H04A 118.8 . . ?
C04K C04A C03B 122.5(16) . . ?
C04K C04A H04A 118.8 . . ?
C02O C04B C03I 118.0(16) . . ?
C02O C04B H04B 121.0 . . ?
C03I C04B H04B 121.0 . . ?
C03O C04C H04C 119.7 . . ?
C052 C04C C03O 120.5(16) . . ?
C052 C04C H04C 119.7 . . ?
C041 C04D H04D 109.5 . . ?
C041 C04D H04E 109.5 . . ?
C041 C04D H04F 109.5 . . ?
H04D C04D H04E 109.5 . . ?
H04D C04D H04F 109.5 . . ?
H04E C04D H04F 109.5 . . ?
C02V C04F H04G 122.2 . . ?
C03C C04F C02V 115.7(16) . . ?
C03C C04F H04G 122.2 . . ?
C02G C04G C02W 121.7(15) . . ?
C02G C04G H04O 119.2 . . ?
C02W C04G H04O 119.2 . . ?
C02X C04H C048 119.6(17) . . ?
C02X C04H H04H 120.2 . . ?
C048 C04H H04H 120.2 . . ?
C03F C04I H04N 119.4 . . ?
C03F C04I C04T 121.2(15) . . ?
C04T C04I H04N 119.4 . . ?
C02S C04J C03L 124.1(17) . . ?
C02S C04J H04J 117.9 . . ?
C03L C04J H04J 117.9 . . ?
C01N C04K C041 108.6(14) . . ?
C04A C04K C01N 117.5(16) . . ?
C04A C04K C041 133.7(16) . . ?
N022 C04L H04I 109.5 . . ?
N022 C04L H04K 109.5 . . ?
N022 C04L H04L 109.5 . . ?
H04I C04L H04K 109.5 . . ?
H04I C04L H04L 109.5 . . ?
H04K C04L H04L 109.5 . . ?
C03U C04M C049 121.7(16) . . ?
C03U C04M H04M 119.2 . . ?
C049 C04M H04M 119.2 . . ?
O00X C04O C041 105.7(12) . . ?
N022 C04O O00X 106.0(13) . . ?
N022 C04O C041 104.3(14) . . ?
C03U C04O O00X 109.7(14) . . ?
C03U C04O N022 108.7(13) . . ?
C03U C04O C041 121.3(15) . . ?
C03L C04Q H04Q 119.9 . . ?
C03P C04Q C03L 120.1(17) . . ?
C03P C04Q H04Q 119.9 . . ?
C02C C04R C03H 120.9(15) . . ?
C02C C04R H04R 119.5 . . ?
C03H C04R H04R 119.5 . . ?
Cl00 C04S Cl0A 110.1(12) . . ?
Cl00 C04S H04P 109.6 . . ?
Cl00 C04S H04S 109.6 . . ?
Cl0A C04S H04P 109.6 . . ?
Cl0A C04S H04S 109.6 . . ?
H04P C04S H04S 108.2 . . ?
C04I C04T H04T 122.5 . . ?
C04Y C04T C04I 115.0(15) . . ?
C04Y C04T H04T 122.5 . . ?
C02Y C04X C044 118.7(16) . . ?
C02Y C04X H04X 120.7 . . ?
C044 C04X H04X 120.7 . . ?
C03X C04Y C04T 124.7(15) . . ?
C03X C04Y H04Y 117.7 . . ?
C04T C04Y H04Y 117.7 . . ?
C027 C052 H052 119.8 . . ?
C04C C052 C027 120.4(16) . . ?
C04C C052 H052 119.8 . . ?
C01X C4 C02W 118.6(15) . . ?
C01X C4 H4 120.7 . . ?
C02W C4 H4 120.7 . . ?
P006 Ru1 P005 81.47(15) 1_655 1_655 ?
P006 Ru1 P007 177.59(16) 1_655 . ?
P006 Ru1 P009 95.04(15) 1_655 . ?
P007 Ru1 P005 100.93(15) . 1_655 ?
P009 Ru1 P005 175.46(16) . 1_655 ?
P009 Ru1 P007 82.57(14) . . ?
C017 Ru1 P005 94.4(4) . 1_655 ?
C017 Ru1 P006 99.6(4) . 1_655 ?
C017 Ru1 P007 80.0(4) . . ?
C017 Ru1 P009 89.0(4) . . ?
C029 Ru1 P005 85.0(5) 1_655 1_655 ?
C029 Ru1 P006 81.5(5) 1_655 1_655 ?
C029 Ru1 P007 98.9(5) 1_655 . ?
C029 Ru1 P009 91.7(5) 1_655 . ?
C029 Ru1 C017 178.6(7) 1_655 . ?

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
Ru02 P003 C020 C013 -92.3(13) . . . . ?
Ru02 P003 C020 C01L 86.7(14) . . . . ?
Ru02 P003 C02S C03Q 47.4(14) . . . . ?
Ru02 P003 C02S C04J -135.0(14) . . . . ?
Ru02 P004 C010 C02O -46.2(15) . . . . ?
Ru02 P004 C010 C039 138.0(13) . . . . ?
Ru02 P004 C01J C00S -85.5(15) . . . . ?
Ru02 P004 C01J C00W 88.5(12) . . . . ?
Ru02 P004 C02P C01O -18.8(13) . . . . ?
Ru02 P008 C01O C02P -51.8(12) . . . . ?
Ru02 P008 C030 C02F -26.8(16) . . . . ?
Ru02 P008 C030 C02V 150.9(12) . . . . ?
Ru02 P008 C03H C03K 128.7(14) . . . . ?
Ru02 P008 C03H C04R -52.8(16) . . . . ?
Ru02 P00B C01F C037 55.7(12) . . . . ?
Ru02 P00B C027 C02U -141.8(12) . . . . ?
Ru02 P00B C027 C052 36.8(15) . . . . ?
Ru02 P00B C02Z C03T -128.5(13) . . . . ?
Ru02 P00B C02Z C03Z 54.7(16) . . . . ?
P003 C02S C03Q C03P 177.0(12) . . . . ?
P003 C02S C04J C03L 179.8(13) . . . . ?
P004 C010 C02O C04B 179.2(13) . . . . ?
P004 C010 C039 C043 177.9(13) . . . . ?
P005 C02W C04G C02G -175.1(13) . . . . ?
P005 C02W C4 C01X 176.5(13) . . . . ?
P006 C00 C026 P005 48.6(14) . . . . ?
P006 C03G C03Y C01Q 178.3(13) . . . . ?
P007 C00L C02Q P009 -56.4(11) . . . . ?
P007 C016 C019 C00P 177.2(11) . . . . ?
P007 C01P C033 C023 -172.6(12) . . . . ?
P008 C01O C02P P004 45.4(14) . . . . ?
P008 C03H C03K C01T 176.1(14) . . . . ?
P008 C03H C04R C02C -173.7(13) . . . . ?
P009 C00T C01G C024 177.7(12) . . . . ?
P009 C00T C02M C02R -176.8(12) . . . . ?
P009 C03J C03X C04Y 178.0(11) . . . . ?
P00B C01F C037 P003 -49.2(14) . . . . ?
P00B C027 C02U C01H -176.9(13) . . . . ?
P00B C027 C052 C04C -178.2(12) . . . . ?
P00B C02Z C03T C02Y -178.2(13) . . . . ?
P00B C02Z C03Z C044 178.2(14) . . . . ?
C00 P006 C02D C00K 61.1(15) . . . . ?
C00 P006 C02D C02A -110.8(15) . . . . ?
C00 P006 C03G C01A 35.4(15) . . . . ?
C00 P006 C03G C03Y -142.6(14) . . . . ?
C00K C014 C01W C02K 1(2) . . . . ?
C00L P007 C016 C00Z -33.7(14) . . . . ?
C00L P007 C016 C019 149.2(12) . . . . ?
C00L P007 C01P C01K -60.9(14) . . . . ?
C00L P007 C01P C033 112.9(14) . . . . ?
C00M C00N C01E C03V 3(3) . . . . ?
C00N C00M C03D C031 2(3) . . . . ?
C00N C01E C03V P005 178.9(13) . . . . ?
C00N C01E C03V C031 -2(3) . . . . ?
C00O C01B C02L C035 177.3(13) . . . . ?
C00O C01B C02N C021 -179.0(13) . . . . ?
C00P C015 C03A C00Z 1(2) . . . . ?
C00Q C03B C04A C04K -2(2) . . . . ?
C00T P009 C02Q C00L -91.7(11) . . . . ?
C00T P009 C03J C03F -168.3(12) . . . . ?
C00T P009 C03J C03X 15.3(14) . . . . ?
C00T C01G C024 C01I 0(2) . . . . ?
C00T C02M C02R C01I -2(2) . . . . ?
C00W C01S C025 C03N 3(2) . . . . ?
O00X C03E C03R C045 179.4(15) . . . . ?
O00X C03E C049 C01Z -179.6(15) . . . . ?
O00X C03E C049 C04M -3(2) . . . . ?
C00Z C016 C019 C00P 0(2) . . . . ?
C010 P004 C01J C00S 51.2(16) . . . . ?
C010 P004 C01J C00W -134.8(12) . . . . ?
C010 P004 C02P C01O -146.2(12) . . . . ?
C010 C02O C04B C03I 7(3) . . . . ?
C010 C039 C043 C03I -2(3) . . . . ?
C014 C00K C02D P006 -175.1(13) . . . . ?
C014 C00K C02D C02A -3(2) . . . . ?
C014 C01W C02K C02A 0(3) . . . . ?
C015 C00P C019 C016 -1(2) . . . . ?
C016 P007 C00L C02Q -177.5(10) . . . . ?
C016 P007 C01P C01K 42.4(14) . . . . ?
C016 P007 C01P C033 -143.7(13) . . . . ?
C016 C00Z C03A C015 -3(2) . . . . ?
C018 C023 C033 C01P -4(2) . . . . ?
C019 C00P C015 C03A 1(2) . . . . ?
C01A C02E C03W C01Q 0(2) . . . . ?
C01A C03G C03Y C01Q 0(2) . . . . ?
C01B C02L C035 C01Y -1(2) . . . . ?
C01C C01L C020 P003 -178.5(12) . . . . ?
C01C C01L C020 C013 0(2) . . . . ?
C01C C02J C02T C013 -1(2) . . . . ?
C01F P00B C027 C02U 102.6(15) . . . . ?
C01F P00B C027 C052 -78.8(14) . . . . ?
C01F P00B C02Z C03T -11.3(17) . . . . ?
C01F P00B C02Z C03Z 171.8(14) . . . . ?
C01G C00T C02M C02R 0(2) . . . . ?
C01H C03O C04C C052 -12(2) . . . . ?
C01J P004 C010 C02O 179.8(13) . . . . ?
C01J P004 C010 C039 4.0(17) . . . . ?
C01J P004 C02P C01O 106.6(13) . . . . ?
C01J C00S C03N C025 -2(2) . . . . ?
C01J C00W C01S C025 -3(2) . . . . ?
C01K C01P C033 C023 2(2) . . . . ?
C01L C01C C02J C02T -1(2) . . . . ?
C01N N022 C04O O00X -82.3(14) . . . . ?
C01N N022 C04O C03U 159.8(14) . . . . ?
C01N N022 C04O C041 29.0(16) . . . . ?
C01O P008 C030 C02F 91.2(14) . . . . ?
C01O P008 C030 C02V -91.0(15) . . . . ?
C01O P008 C03H C03K 10.1(17) . . . . ?
C01O P008 C03H C04R -171.3(14) . . . . ?
C01P P007 C00L C02Q -75.1(10) . . . . ?
C01P P007 C016 C00Z -133.9(12) . . . . ?
C01P P007 C016 C019 49.1(13) . . . . ?
C01P C01K C02B C018 3(2) . . . . ?
C01R C00Q C03B C034 -176.9(16) . . . . ?
C01R C00Q C03B C04A 2(2) . . . . ?
C01R C01N N022 C04L 19(2) . . . . ?
C01R C01N N022 C04O 164.1(16) . . . . ?
C01R C01N C04K C041 176.4(15) . . . . ?
C01R C01N C04K C04A 1(2) . . . . ?
C01S C00W C01J P004 -172.8(12) . . . . ?
C01S C00W C01J C00S 1(2) . . . . ?
C01S C025 C03N C00S 0(2) . . . . ?
C01U C01X C4 C02W 1(3) . . . . ?
C01U C02G C04G C02W -3(3) . . . . ?
C01V C046 C048 C04H 2(3) . . . . ?
C01X C01U C02G C04G 3(2) . . . . ?
C01Y C021 C02N C01B 4(2) . . . . ?
C01Z C049 C04M C03U -170.2(18) . . . . ?
C020 P003 C02S C03Q -178.2(12) . . . . ?
C020 P003 C02S C04J -0.6(18) . . . . ?
C020 C013 C02T C02J 3(2) . . . . ?
C021 C01Y C035 C02L 2(2) . . . . ?
N022 C01N C01R C00Q 177.8(16) . . . . ?
N022 C01N C04K C041 -3.2(18) . . . . ?
N022 C01N C04K C04A -178.7(14) . . . . ?
C023 C018 C02B C01K -5(2) . . . . ?
C024 C01I C02R C02M 3(2) . . . . ?
C026 P005 C02W C04G -25.2(16) . . . . ?
C026 P005 C02W C4 157.0(14) . . . . ?
C026 P005 C03V C01E -133.1(15) . . . . ?
C026 P005 C03V C031 48.3(17) . . . . ?
C027 P00B C01F C037 -176.3(12) . . . . ?
C027 P00B C02Z C03T 94.1(15) . . . . ?
C027 P00B C02Z C03Z -82.8(15) . . . . ?
C02B C018 C023 C033 5(2) . . . . ?
C02B C01K C01P P007 172.9(13) . . . . ?
C02B C01K C01P C033 -2(2) . . . . ?
C02D P006 C00 C026 73.8(12) . . . . ?
C02D P006 C03G C01A 136.7(13) . . . . ?
C02D P006 C03G C03Y -41.4(15) . . . . ?
C02D C00K C014 C01W 1(2) . . . . ?
C02D C02A C02K C01W -2(3) . . . . ?
C02E C01A C03G P006 -177.8(12) . . . . ?
C02E C01A C03G C03Y 0(2) . . . . ?
C02G C01U C01X C4 -2(3) . . . . ?
C02H C01V C036 C02X 176.3(17) . . . . ?
C02H C01V C046 C048 -176.0(17) . . . . ?
C02J C01C C01L C020 1(2) . . . . ?
C02K C02A C02D P006 175.5(13) . . . . ?
C02K C02A C02D C00K 3(2) . . . . ?
C02L C01B C02N C021 -3(2) . . . . ?
C02M C00T C01G C024 1(2) . . . . ?
C02N C01B C02L C035 2(2) . . . . ?
C02O C010 C039 C043 2(2) . . . . ?
C02P P004 C010 C02O 71.3(14) . . . . ?
C02P P004 C010 C039 -104.5(16) . . . . ?
C02P P004 C01J C00S 154.6(14) . . . . ?
C02P P004 C01J C00W -31.4(14) . . . . ?
C02Q P009 C00T C01G -45.8(14) . . . . ?
C02Q P009 C00T C02M 131.1(14) . . . . ?
C02Q P009 C03J C03F -62.3(13) . . . . ?
C02Q P009 C03J C03X 121.3(13) . . . . ?
C02R C01I C024 C01G -2(2) . . . . ?
C02S P003 C020 C013 129.6(13) . . . . ?
C02S P003 C020 C01L -51.5(15) . . . . ?
C02T C013 C020 P003 176.7(12) . . . . ?
C02T C013 C020 C01L -2(2) . . . . ?
C02U C01H C03O C04C 17(2) . . . . ?
C02U C027 C052 C04C 0(2) . . . . ?
C02W P005 C026 C00 -154.8(12) . . . . ?
C02W P005 C03V C01E 124.5(15) . . . . ?
C02W P005 C03V C031 -54.1(16) . . . . ?
C02Z P00B C01F C037 -70.5(13) . . . . ?
C02Z P00B C027 C02U -6.4(16) . . . . ?
C02Z P00B C027 C052 172.2(13) . . . . ?
C02Z C03Z C044 C04X 1(3) . . . . ?
C030 P008 C01O C02P 179.7(11) . . . . ?
C030 P008 C03H C03K -95.4(16) . . . . ?
C030 P008 C03H C04R 83.2(15) . . . . ?
C030 C02F C040 C03C 2(3) . . . . ?
C030 C02V C04F C03C -2(2) . . . . ?
C032 C041 C04K C01N 142.5(14) . . . . ?
C032 C041 C04K C04A -43(3) . . . . ?
C032 C041 C04O O00X -40.3(18) . . . . ?
C032 C041 C04O N022 -151.8(13) . . . . ?
C032 C041 C04O C03U 85.3(19) . . . . ?
C034 C03B C04A C04K 176.0(16) . . . . ?
C035 C01Y C021 C02N -3(2) . . . . ?
C036 C01V C046 C048 -2(3) . . . . ?
C036 C02X C04H C048 3(3) . . . . ?
C037 P003 C020 C013 25.5(15) . . . . ?
C037 P003 C020 C01L -155.6(13) . . . . ?
C037 P003 C02S C03Q -68.5(13) . . . . ?
C037 P003 C02S C04J 109.0(16) . . . . ?
C039 C010 C02O C04B -5(3) . . . . ?
C03A C00Z C016 P007 -175.0(11) . . . . ?
C03A C00Z C016 C019 2(2) . . . . ?
C03B C00Q C01R C01N 0(2) . . . . ?
C03B C04A C04K C01N 1(2) . . . . ?
C03B C04A C04K C041 -172.8(17) . . . . ?
C03D C00M C00N C01E -3(3) . . . . ?
C03D C031 C03V P005 -179.5(14) . . . . ?
C03D C031 C03V C01E 2(3) . . . . ?
C03E O00X C04O N022 -94.0(16) . . . . ?
C03E O00X C04O C03U 23(2) . . . . ?
C03E O00X C04O C041 155.7(14) . . . . ?
C03E C03R C045 C047 -3(3) . . . . ?
C03E C049 C04M C03U 14(3) . . . . ?
C03F C03J C03X C04Y 1(2) . . . . ?
C03F C04I C04T C04Y -8(2) . . . . ?
C03G P006 C00 C026 176.5(11) . . . . ?
C03G P006 C02D C00K -45.6(15) . . . . ?
C03G P006 C02D C02A 142.4(14) . . . . ?
C03G C01A C02E C03W 0(2) . . . . ?
C03H P008 C01O C02P 75.1(13) . . . . ?
C03H P008 C030 C02F -161.4(13) . . . . ?
C03H P008 C030 C02V 16.4(16) . . . . ?
C03J P009 C00T C01G 58.3(14) . . . . ?
C03J P009 C00T C02M -124.8(14) . . . . ?
C03J P009 C02Q C00L 160.9(10) . . . . ?
C03J C03F C04I C04T 9(2) . . . . ?
C03J C03X C04Y C04T -1(2) . . . . ?
C03K C01T C03S C02C -5(3) . . . . ?
C03K C03H C04R C02C 5(3) . . . . ?
C03N C00S C01J P004 175.0(12) . . . . ?
C03N C00S C01J C00W 1(2) . . . . ?
C03O C01H C02U C027 -14(2) . . . . ?
C03O C04C C052 C027 4(2) . . . . ?
C03Q C02S C04J C03L -3(3) . . . . ?
C03Q C03P C04Q C03L -6(3) . . . . ?
C03R C03E C049 C01Z 0(3) . . . . ?
C03R C03E C049 C04M 176.4(16) . . . . ?
C03R C045 C047 C01Z 7(2) . . . . ?
C03R C045 C047 C038 -171.1(16) . . . . ?
C03S C01T C03K C03H 3(3) . . . . ?
C03S C02C C04R C03H -8(3) . . . . ?
C03T C02Y C04X C044 4(3) . . . . ?
C03T C02Z C03Z C044 1(3) . . . . ?
C03V P005 C026 C00 102.5(13) . . . . ?
C03V P005 C02W C04G 79.1(15) . . . . ?
C03V P005 C02W C4 -98.7(15) . . . . ?
C03V C031 C03D C00M -2(3) . . . . ?
C03W C01Q C03Y C03G -1(2) . . . . ?
C03Y C01Q C03W C02E 1(2) . . . . ?
C03Z C02Z C03T C02Y -1(3) . . . . ?
C03Z C044 C04X C02Y -4(3) . . . . ?
C040 C02F C030 P008 175.7(13) . . . . ?
C040 C02F C030 C02V -2(2) . . . . ?
C040 C03C C04F C02V 2(2) . . . . ?
C043 C03I C04B C02O -6(2) . . . . ?
C046 C01V C036 C02X 2(2) . . . . ?
C046 C048 C04H C02X -3(3) . . . . ?
C047 C01Z C049 C03E 4(3) . . . . ?
C047 C01Z C049 C04M -171.6(18) . . . . ?
C049 C01Z C047 C038 170.4(17) . . . . ?
C049 C01Z C047 C045 -7(3) . . . . ?
C049 C03E C03R C045 0(3) . . . . ?
C04B C03I C043 C039 4(2) . . . . ?
C04D C041 C04K C01N -90.9(16) . . . . ?
C04D C041 C04K C04A 84(2) . . . . ?
C04D C041 C04O O00X -165.9(13) . . . . ?
C04D C041 C04O N022 82.6(15) . . . . ?
C04D C041 C04O C03U -40(2) . . . . ?
C04F C02V C030 P008 -175.6(13) . . . . ?
C04F C02V C030 C02F 2(2) . . . . ?
C04F C03C C040 C02F -2(3) . . . . ?
C04G C02W C4 C01X -1(2) . . . . ?
C04H C02X C036 C01V -3(3) . . . . ?
C04I C03F C03J P009 178.1(11) . . . . ?
C04I C03F C03J C03X -5(2) . . . . ?
C04I C04T C04Y C03X 4(2) . . . . ?
C04J C02S C03Q C03P -1(2) . . . . ?
C04J C03L C04Q C03P 2(2) . . . . ?
C04K C01N C01R C00Q -2(2) . . . . ?
C04K C01N N022 C04L -161.7(14) . . . . ?
C04K C01N N022 C04O -16.4(17) . . . . ?
C04K C041 C04O O00X 81.9(15) . . . . ?
C04K C041 C04O N022 -29.6(15) . . . . ?
C04K C041 C04O C03U -152.5(15) . . . . ?
C04L N022 C04O O00X 61.6(17) . . . . ?
C04L N022 C04O C03U -56.3(19) . . . . ?
C04L N022 C04O C041 172.9(14) . . . . ?
C04M C03U C04O O00X -13(2) . . . . ?
C04M C03U C04O N022 102(2) . . . . ?
C04M C03U C04O C041 -137.1(18) . . . . ?
C04O O00X C03E C03R 164.2(14) . . . . ?
C04O O00X C03E C049 -16(2) . . . . ?
C04O C03U C04M C049 -5(3) . . . . ?
C04O C041 C04K C01N 20.5(17) . . . . ?
C04O C041 C04K C04A -165.0(18) . . . . ?
C04Q C03L C04J C02S 2(3) . . . . ?
C04Q C03P C03Q C02S 5(2) . . . . ?
C04R C02C C03S C01T 8(3) . . . . ?
C04R C03H C03K C01T -2(3) . . . . ?
C04X C02Y C03T C02Z -1(3) . . . . ?
C052 C027 C02U C01H 5(2) . . . . ?
C4 C02W C04G C02G 3(2) . . . . ?
Ru1 P005 C026 C00 -23.7(13) 1_455 . . . ?
Ru1 P005 C02W C04G -144.8(12) 1_455 . . . ?
Ru1 P005 C02W C4 37.4(16) 1_455 . . . ?
Ru1 P005 C03V C01E -14.6(17) 1_455 . . . ?
Ru1 P005 C03V C031 166.8(13) 1_455 . . . ?
Ru1 P006 C00 C026 -54.1(12) 1_455 . . . ?
Ru1 P006 C02D C00K 177.3(11) 1_455 . . . ?
Ru1 P006 C02D C02A 5.4(17) 1_455 . . . ?
Ru1 P006 C03G C01A -85.3(13) 1_455 . . . ?
Ru1 P006 C03G C03Y 96.7(14) 1_455 . . . ?
Ru1 P007 C00L C02Q 54.1(10) . . . . ?
Ru1 P007 C016 C00Z 82.5(13) . . . . ?
Ru1 P007 C016 C019 -94.5(12) . . . . ?
Ru1 P007 C01P C01K -175.2(10) . . . . ?
Ru1 P007 C01P C033 -1.3(16) . . . . ?
Ru1 P009 C00T C01G -165.1(11) . . . . ?
Ru1 P009 C00T C02M 11.7(16) . . . . ?
Ru1 P009 C02Q C00L 33.9(11) . . . . ?
Ru1 P009 C03J C03F 56.4(13) . . . . ?
Ru1 P009 C03J C03X -120.0(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 250 electrons were 
found in a volume of 1106Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH2Cl2] per Asymmetric Unit 
which account for 252 electrons 
per unit cell.
;
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
_smtbx_masks_void_content
1 -0.636 -0.972 0.257 505.2 119.2 '3 CH2Cl2'
2 -0.632 -0.360 0.743 505.2 120.0 '3 CH2Cl2'
3 0.500 0.000 0.500 95.8 12.3 ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4971(16)
2 0.5029(16)

_twin_special_details            
;
Component 2 rotated by 179.9873° 
around [0.93 0.35 0.14] (reciprocal) or [1.00 0.00 0.00] (direct)
;
