# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_220721-ru1
_database_code_depnum_ccdc_archive 'CCDC 2291470'
loop_
_audit_author_name
_audit_author_address
'Yingying Liu' 'Chinese Academy of Sciences'
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H44 Cl N4 O5 Ru, F6 P, 0.5(C3 H6 O)'
_chemical_formula_sum            'C56.50 H47 Cl F6 N4 O5.50 P Ru'
_chemical_formula_weight         1151.47
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.75640(10)
_cell_length_b                   17.46850(10)
_cell_length_c                   25.0576(2)
_cell_angle_alpha                86.1900(10)
_cell_angle_beta                 81.9140(10)
_cell_angle_gamma                67.7720(10)
_cell_volume                     5517.96(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    109579
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      79.1820
_cell_measurement_theta_min      4.1140
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    3.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 0 0.2627
2 1 103 0.1083
10 3 -2 0.2648
-1 0 -50 0.1086
-1 6 -8 0.0129
1 -6 9 0.0130

_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            192909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.497
_diffrn_reflns_theta_min         3.748
_diffrn_ambient_temperature      105.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_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    -32.00  20.00   0.50    0.50    --    0.00 -82.00-150.00  104
  2  ω    -86.00  29.00   0.50    0.50    --    0.00 -22.00 143.69  230
  3  ω    -43.00 -13.00   0.50    0.50    --    0.00 -77.00 -30.00   60
  4  ω    -50.00  32.00   0.50    0.50    --    0.00 -19.00 -30.00  164
  5  ω    -24.00  10.00   0.50    0.50    --    0.00  57.00   0.00   68
  6  ω    -87.00 -55.00   0.50    0.50    --    0.00 -37.00-150.00   64
  7  ω    -88.00 -46.00   0.50    0.50    --    0.00 -37.00 -60.00   84
  8  ω    -58.00 -18.00   0.50    0.50    --    0.00 -37.00  60.00   80
  9  ω    -44.00  22.00   0.50    0.50    --    0.00 -37.00-150.00  132
 10  ω    -25.00  10.00   0.50    0.50    --    0.00  57.00-120.00   70
 11  ω     -4.00  30.00   0.50    0.50    --    0.00 -77.00 -30.00   68
 12  ω    -32.00  22.00   0.50    0.50    --    0.00 -82.00-120.00  108
 13  ω    -84.00  -6.00   0.50    0.50    --    0.00 -19.00  60.00  156
 14  ω      5.00  32.00   0.50    0.50    --    0.00 -19.00  60.00   54
 15  ω    -10.00  23.00   0.50    0.50    --    0.00 -37.00  60.00   66
 16  ω    -23.00  23.00   0.50    0.50    --    0.00 -37.00 -60.00   92
 17  ω     31.00  64.00   0.50    0.50    --    0.00  57.00-120.00   66
 18  ω     25.00  82.00   0.50    0.50    --    0.00  57.00   0.00  114
 19  ω     76.00 103.00   0.50    0.50    --  105.20  70.00   0.51   54
 20  ω     82.00 193.00   0.50    0.50    --  105.20  34.00   1.72  222
 21  ω     81.00 194.00   0.50    0.50    --  105.20  30.00-113.42  226
 22  ω    129.00 191.00   0.50    0.50    --  105.20  33.00 130.89  124
 23  ω     76.00 103.00   0.50    0.50    --  105.20  72.00 177.83   54
 24  ω    155.00 182.00   0.50    0.50    --  105.20  76.00 -57.02   54
 25  ω     76.00 102.00   0.50    0.50    --  105.20  70.00 -23.45   52
 26  ω     79.00 106.00   0.50    0.50    --  105.20  62.00 124.74   54
 27  ω    170.00 195.00   0.50    0.50    --  105.20  62.00 124.74   50
 28  ω     79.00 107.00   0.50    0.50    --  105.20  61.00  83.99   56
 29  ω     78.00 104.00   0.50    0.50    --  105.20  64.00  43.25   52
 30  ω    115.00 142.00   0.50    0.50    --  105.20  64.00  43.25   54
 31  ω     83.00 114.00   0.50    0.50    --  105.20  33.00 130.89   62
 32  ω    153.00 178.00   0.50    0.50    --  105.20  28.00 -20.83   50
 33  ω    116.00 153.00   0.50    0.50    --  105.20  42.00  45.11   74
 34  ω     74.00 101.00   0.50    0.50    --  105.20  76.00 -57.02   54
 35  ω    138.00 186.00   0.50    0.50    --  105.20  75.00   1.19   96
 36  ω     81.00 195.00   0.50    0.50    --  105.20  53.00  46.50  228
 37  ω     74.00 100.00   0.50    0.50    --  105.20  75.00   1.19   52
 38  ω     75.00 194.00   0.50    0.50    --  105.20  73.00-120.48  238
 39  ω     78.00 104.00   0.50    0.50    --  105.20  65.00-164.10   52
 40  ω    106.00 193.00   0.50    0.50    --  105.20  68.00 106.35  174
 41  ω     75.00 101.00   0.50    0.50    --  105.20  74.00 -78.16   52
 42  ω     74.00 100.00   0.50    0.50    --  105.20  76.00-152.17   52
 43  ω     83.00 114.00   0.50    0.50    --  105.20  52.00 150.15   62
 44  ω     74.00 100.00   0.50    0.50    --  105.20  75.00  13.81   52
 45  ω     78.00 104.00   0.50    0.50    --  105.20  64.00 -24.19   52
 46  ω     76.00 102.00   0.50    0.50    --  105.20  71.00  87.57   52
 47  ω     75.00 102.00   0.50    0.50    --  105.20  73.00-164.24   54
 48  ω     74.00 101.00   0.50    0.50    --  105.20  76.00 -35.10   54
 49  ω    125.00 193.00   0.50    0.50    --  105.20  76.00 -35.10  136
 50  ω     76.00 103.00   0.50    0.50    --  105.20  72.00  40.77   54
 51  ω     75.00 102.00   0.50    0.50    --  105.20  74.00 115.65   54
 52  ω     74.00 100.00   0.50    0.50    --  105.20  76.00 -97.07   52
 53  ω    112.00 194.00   0.50    0.50    --  105.20  76.00 -97.07  164
 54  ω     77.00 103.00   0.50    0.50    --  105.20  68.00 -60.66   52
 55  ω     75.00 101.00   0.50    0.50    --  105.20  73.00-131.64   52
 56  ω     74.00 100.00   0.50    0.50    --  105.20  76.00-159.59   52
 57  ω     76.00 102.00   0.50    0.50    --  105.20  71.00  65.71   52
 58  ω    135.00 194.00   0.50    0.50    --  105.20  71.00  65.71  118
 59  ω     74.00 100.00   0.50    0.50    --  105.20  76.00 164.15   52
 60  ω    113.00 195.00   0.50    0.50    --  105.20  76.00 164.15  164
 61  ω     75.00 101.00   0.50    0.50    --  105.20  74.00  34.72   52
 62  ω     18.00 138.00   0.50    0.50    --  105.20 -82.00 -90.00  240
 63  ω     79.00 151.00   0.50    0.50    --  105.20  59.00  62.18  144
 64  ω    118.00 147.00   0.50    0.50    --  105.20  28.00 -20.83   58
 65  ω    127.00 190.00   0.50    0.50    --  105.20  67.00 -81.64  126
 66  ω     78.00 106.00   0.50    0.50    --  105.20  67.00 -81.64   56
 67  ω     77.00 103.00   0.50    0.50    --  105.20  68.00 106.35   52
 68  ω     77.00 103.00   0.50    0.50    --  105.20  69.00  28.58   52
 69  ω    138.00 165.00   0.50    0.50    --  105.20  61.00  90.00   54
 70  ω     79.00 106.00   0.50    0.50    --  105.20  61.00  90.00   54
 71  ω     78.00 106.00   0.50    0.50    --  105.20  63.00 106.92   56
 72  ω    166.00 193.00   0.50    0.50    --  105.20  54.00 163.94   54
 73  ω     32.00  57.00   0.50    0.50    --  105.20 -82.00 -30.00   50
 74  ω     72.00 137.00   0.50    0.50    --  105.20 -82.00 -30.00  130
 75  ω    153.00 185.00   0.50    0.50    --  105.20  49.00  12.38   64
 76  ω     78.00 104.00   0.50    0.50    --  105.20  64.00 160.64   52
 77  ω     79.00 105.00   0.50    0.50    --  105.20  61.00 150.00   52
 78  ω     77.00 103.00   0.50    0.50    --  105.20  69.00 158.63   52
 79  ω     79.00 105.00   0.50    0.50    --  105.20  61.00 -90.00   52
 80  ω     82.00 110.00   0.50    0.50    --  105.20  45.00 -60.00   56
 81  ω    170.00 195.00   0.50    0.50    --  105.20  45.00 -60.00   50
 82  ω     83.00 114.00   0.50    0.50    --  105.20  45.00-169.13   62
 83  ω     55.00 139.00   0.50    0.50    --  105.20 -82.00  30.00  168
 84  ω    139.00 164.00   0.50    0.50    --  105.20  53.00 -36.18   50
 85  ω     81.00 140.00   0.50    0.50    --  105.20  54.00 163.94  118
 86  ω     18.00  51.00   0.50    0.50    --  105.20 -82.00  30.00   66
 87  ω     81.00 107.00   0.50    0.50    --  105.20  53.00 -36.18   52
 88  ω     80.00 106.00   0.50    0.50    --  105.20  58.00 -95.10   52
 89  ω     79.00 105.00   0.50    0.50    --  105.20  61.00   0.00   52
 90  ω     79.00 106.00   0.50    0.50    --  105.20  61.00 120.00   54
 91  ω     77.00 129.00   0.50    0.50    --  105.20  67.00-131.96  104
 92  ω    146.00 192.00   0.50    0.50    --  105.20  67.00-131.96   92
 93  ω     82.00 109.00   0.50    0.50    --  105.20  45.00-150.00   54
 94  ω    116.00 154.00   0.50    0.50    --  105.20  45.00-150.00   76
 95  ω    161.00 194.00   0.50    0.50    --  105.20  45.00-150.00   66
 96  ω     81.00 108.00   0.50    0.50    --  105.20  52.00 -15.66   54
 97  ω     83.00 110.00   0.50    0.50    --  105.20  52.00  -0.00   54
 98  ω     80.00 107.00   0.50    0.50    --  105.20  77.00 120.00   54
 99  ω    141.00 195.00   0.50    0.50    --  105.20  77.00 120.00  108
100  ω     53.00 137.00   0.50    0.50    --  105.20 -82.00-180.00  168
101  ω    167.00 192.00   0.50    0.50    --  105.20  64.00  43.25   50
102  ω     82.00 109.00   0.50    0.50    --  105.20  45.00  30.00   54
103  ω     19.00  46.00   0.50    0.50    --  105.20 -82.00-150.00   54
104  ω     62.00  92.00   0.50    0.50    --  105.20 -82.00-150.00   60
105  ω    102.00 137.00   0.50    0.50    --  105.20 -82.00-150.00   70
106  ω     54.00 115.00   0.50    0.50    --  105.20 -82.00 120.00  122
107  ω     76.00 102.00   0.50    0.50    --  105.20  70.00  58.29   52
108  ω     82.00 112.00   0.50    0.50    --  105.20  49.00  12.38   60
109  ω     80.00 107.00   0.50    0.50    --  105.20  28.00 -20.83   54
110  ω     24.00  89.00   0.50    0.50    --  105.20 -82.00  60.00  130
111  ω    103.00 135.00   0.50    0.50    --  105.20 -82.00  60.00   64
112  ω     82.00 108.00   0.50    0.50    --  105.20  42.00  45.11   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_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                21874
_reflns_number_total             23561
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         23561
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1106P)²+13.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1B-C52B
 1.74 with sigma of 0.02
 C52B-C53B = C52B-C51B = C50B-C51B
 1.39 with sigma of 0.02
 C53B-C48B = C49B-C50B
 1.4 with sigma of 0.02
 C48B-C49B
 1.36 with sigma of 0.02
 C47B-C48B
 1.49 with sigma of 0.02
 C52B-C48B = C53B-C49B
 2.4 with sigma of 0.04
 Cl1B-C53B
 2.7 with sigma of 0.04
 C48B-C50B
 2.39 with sigma of 0.04
 Cl1B-C51B
 2.71 with sigma of 0.04
 C52B-C50B
 2.38 with sigma of 0.04
 C49B-C51B
 2.43 with sigma of 0.04
 C52B-C53B \\sim C53B-C48B \\sim C48B-C49B \\sim C49B-C50B \\sim C50B-C51B
\\sim C51B-C52B
 with sigma of 0.02
 C52B-C48B \\sim C48B-C50B \\sim C53B-C51B \\sim C53B-C49B \\sim C49B-C51B
\\sim C52B-C50B
 with sigma of 0.02
 Cl1B-C53B \\sim Cl1B-C51B
 with sigma of 0.02
 F1-F2 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6 \\sim F2-F3 \\sim F2-F5 \\sim F2-F6
\\sim F3-F4 \\sim F3-F5 \\sim F3-F6
 \\sim F4-F5 \\sim F4-F6
 with sigma of 0.04
 P2-F7 \\sim P2-F8 \\sim P2-F9 \\sim P2-F10 \\sim P2-F11 \\sim P2-F12
 with sigma of 0.02
 F7-F8 \\sim F7-F10 \\sim F7-F11 \\sim F7-F12 \\sim F8-F9 \\sim F8-F11 \\sim
F8-F12 \\sim F9-F10 \\sim F9-F11
 \\sim F9-F12 \\sim F10-F11 \\sim F10-F12
 with sigma of 0.04
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Restrained planarity
 Cl1B, C48B, C49B, C50B, C51B, C52B, C53B
 with sigma of 0.1
 O4B, O5B, C47B, C48B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl1B \\sim C48B \\sim C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 Cl1B, C48B, C49B, C50B, C51B, C52B, C53B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C47(H47), C48(H48), C51(H51), C53(H53), C54(H54), C55(H55), C2B(H2B),
 C02O(H02O), C3B(H3B), C03C(H03C), C4B(H4B), C7B(H7B), C8B(H8B), C9B(H9B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C19B(H19B),
 C20B(H20B), C21B(H21B), C22B(H22B), C25B(H25B), C26B(H26B), C27B(H27B),
 C28B(H28B), C29B(H29B), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C37B(H37B), C39B(H39B), C40B(H40B), C42B(H42D),
 C45B(H45B), C46B(H46D), C49B(H49B), C50B(H50B), C51B(H51B), C53B(H53B)
6.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C41B(H41A,H41B,H41C), C44B(H44A,
 H44B,H44C), C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
;
_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
Ru1 Ru 0.66256(2) 0.57753(2) 0.18469(2) 0.03157(8) Uani 1 1 d . . . . .
Cl1 Cl 0.10328(9) 0.68242(8) 0.23493(6) 0.0591(3) Uani 1 1 d . . . . .
O1 O 0.5590(2) 0.56300(16) 0.24532(11) 0.0387(6) Uani 1 1 d . . . . .
O2 O 0.7284(2) 0.65668(15) 0.14755(10) 0.0322(5) Uani 1 1 d . . . . .
O3 O 0.5706(2) 0.69926(15) 0.20431(12) 0.0363(6) Uani 1 1 d . . . . .
O4 O 0.4618(2) 0.71313(17) 0.22326(12) 0.0384(6) Uani 1 1 d . . . . .
O5 O 0.4908(2) 0.74513(18) 0.30444(13) 0.0450(7) Uani 1 1 d . . . . .
N1 N 0.7099(3) 0.44945(18) 0.19985(14) 0.0378(7) Uani 1 1 d . . . . .
N2 N 0.7702(2) 0.51829(18) 0.11840(13) 0.0330(6) Uani 1 1 d . . . . .
N3 N 0.5474(2) 0.58006(19) 0.13453(13) 0.0335(6) Uani 1 1 d . . . . .
N4 N 0.7693(2) 0.57640(19) 0.23668(13) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.6656(4) 0.4226(2) 0.24467(19) 0.0448(9) Uani 1 1 d . . . . .
C2 C 0.6885(5) 0.3393(3) 0.2542(2) 0.0606(13) Uani 1 1 d . . . . .
H2 H 0.655022 0.320688 0.285235 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7606(5) 0.2836(3) 0.2179(3) 0.0680(15) Uani 1 1 d . . . . .
H3 H 0.778291 0.225971 0.224551 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8074(5) 0.3102(3) 0.1722(2) 0.0595(13) Uani 1 1 d . . . . .
H4 H 0.858124 0.271675 0.147459 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7789(4) 0.3947(2) 0.16301(19) 0.0440(9) Uani 1 1 d . . . . .
C6 C 0.8118(3) 0.4342(2) 0.11507(17) 0.0382(8) Uani 1 1 d . . . . .
C7 C 0.8760(3) 0.3949(2) 0.06956(18) 0.0421(9) Uani 1 1 d . . . . .
H7 H 0.904274 0.336231 0.067627 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8982(3) 0.4424(3) 0.02712(17) 0.0408(9) Uani 1 1 d . . . . .
H8 H 0.940697 0.416655 -0.004840 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8586(3) 0.5278(2) 0.03101(17) 0.0370(8) Uani 1 1 d . . . . .
H9 H 0.874749 0.560891 0.002165 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7949(3) 0.5644(2) 0.07776(15) 0.0324(7) Uani 1 1 d . . . . .
C11 C 0.7532(3) 0.6551(2) 0.09085(15) 0.0323(7) Uani 1 1 d . . . . .
C12 C 0.6579(3) 0.7079(2) 0.06230(16) 0.0357(8) Uani 1 1 d . . . . .
C13 C 0.6289(3) 0.6814(3) 0.01831(18) 0.0437(9) Uani 1 1 d . . . . .
H13 H 0.669781 0.628248 0.003753 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5396(4) 0.7330(3) -0.0044(2) 0.0571(12) Uani 1 1 d . . . . .
H14 H 0.518855 0.714929 -0.034319 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4811(4) 0.8105(3) 0.0164(2) 0.0585(12) Uani 1 1 d . . . . .
H15 H 0.419670 0.845034 0.001040 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5102(4) 0.8379(3) 0.0587(2) 0.0506(10) Uani 1 1 d . . . . .
H16 H 0.470167 0.891728 0.072288 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5990(3) 0.7867(2) 0.08186(17) 0.0405(8) Uani 1 1 d . . . . .
H17 H 0.619520 0.805799 0.111408 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8444(3) 0.6870(2) 0.07698(17) 0.0380(8) Uani 1 1 d . . . . .
C19 C 0.8488(4) 0.7380(3) 0.0333(2) 0.0468(10) Uani 1 1 d . . . . .
H19 H 0.793786 0.755756 0.010883 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9350(4) 0.7640(3) 0.0216(3) 0.0622(15) Uani 1 1 d . . . . .
H20 H 0.937974 0.799372 -0.008494 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0152(4) 0.7378(4) 0.0542(3) 0.0665(17) Uani 1 1 d . . . . .
H21 H 1.072749 0.755919 0.046617 0.080 Uiso 1 1 calc R U . . .
C22 C 1.0119(4) 0.6855(4) 0.0977(2) 0.0592(14) Uani 1 1 d . . . . .
H22 H 1.067441 0.666911 0.119738 0.071 Uiso 1 1 calc R U . . .
C23 C 0.9261(3) 0.6602(3) 0.10890(18) 0.0446(10) Uani 1 1 d . . . . .
H23 H 0.923691 0.624255 0.138762 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5872(4) 0.4927(2) 0.27941(18) 0.0437(9) Uani 1 1 d . . . . .
C25 C 0.4857(4) 0.4756(3) 0.2984(2) 0.0509(11) Uani 1 1 d . . . . .
C26 C 0.4037(4) 0.5019(3) 0.2669(2) 0.0568(13) Uani 1 1 d . . . . .
H26 H 0.410512 0.529854 0.233622 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3107(5) 0.4874(3) 0.2841(3) 0.0773(19) Uani 1 1 d . . . . .
H27 H 0.254652 0.504872 0.262333 0.093 Uiso 1 1 calc R U . . .
C28 C 0.3013(6) 0.4473(4) 0.3329(3) 0.083(2) Uani 1 1 d . . . . .
H28 H 0.237178 0.439466 0.345450 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3828(6) 0.4190(4) 0.3631(3) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.375949 0.389971 0.395959 0.098 Uiso 1 1 calc R U . . .
C30 C 0.4753(6) 0.4318(4) 0.3466(2) 0.0688(15) Uani 1 1 d . . . . .
H30 H 0.532117 0.411024 0.367773 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6370(4) 0.5032(3) 0.32886(19) 0.0509(11) Uani 1 1 d . . . . .
C32 C 0.5721(5) 0.5628(3) 0.3663(2) 0.0611(13) Uani 1 1 d . . . . .
H32 H 0.501315 0.595251 0.360479 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6110(7) 0.5747(4) 0.4124(2) 0.0744(18) Uani 1 1 d . . . . .
H33 H 0.566277 0.614494 0.438111 0.089 Uiso 1 1 calc R U . . .
C34 C 0.7160(7) 0.5279(4) 0.4206(3) 0.085(2) Uani 1 1 d . . . . .
H34 H 0.743142 0.536576 0.451502 0.102 Uiso 1 1 calc R U . . .
C35 C 0.7802(6) 0.4687(4) 0.3830(3) 0.0726(17) Uani 1 1 d . . . . .
H35 H 0.851474 0.436815 0.388364 0.087 Uiso 1 1 calc R U . . .
C36 C 0.7410(5) 0.4560(3) 0.3380(2) 0.0586(12) Uani 1 1 d . . . . .
H36 H 0.785102 0.414704 0.312964 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4744(3) 0.6504(2) 0.11894(17) 0.0384(8) Uani 1 1 d . . . . .
H37 H 0.475650 0.701200 0.129590 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3966(3) 0.6533(3) 0.08792(19) 0.0452(9) Uani 1 1 d . . . . .
H38 H 0.346276 0.705143 0.078143 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3929(4) 0.5803(3) 0.07130(19) 0.0457(9) Uani 1 1 d . . . . .
C40 C 0.4692(4) 0.5075(3) 0.08723(19) 0.0482(10) Uani 1 1 d . . . . .
H40 H 0.470743 0.455836 0.076454 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5429(4) 0.5094(3) 0.11859(19) 0.0438(9) Uani 1 1 d . . . . .
H41 H 0.593092 0.458301 0.129526 0.053 Uiso 1 1 calc R U . . .
C42 C 0.3115(4) 0.5804(3) 0.0372(2) 0.0573(12) Uani 1 1 d . . . . .
H42A H 0.250488 0.575629 0.060452 0.086 Uiso 1 1 calc R U . . .
H42B H 0.342298 0.533549 0.012616 0.086 Uiso 1 1 calc R U . . .
H42C H 0.288602 0.632173 0.016236 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7372(3) 0.6279(2) 0.27831(15) 0.0343(7) Uani 1 1 d . . . . .
H43 H 0.664878 0.663670 0.284385 0.041 Uiso 1 1 calc R U . . .
C44 C 0.8057(3) 0.6306(2) 0.31272(17) 0.0383(8) Uani 1 1 d . . . . .
H44 H 0.780134 0.667718 0.342060 0.046 Uiso 1 1 calc R U . . .
C45 C 0.9121(3) 0.5792(3) 0.30461(17) 0.0417(9) Uani 1 1 d . . . . .
C46 C 0.9877(4) 0.5779(3) 0.3426(2) 0.0516(11) Uani 1 1 d . . . . .
H46A H 0.962022 0.631329 0.360594 0.077 Uiso 1 1 calc R U . . .
H46B H 1.057650 0.567812 0.322380 0.077 Uiso 1 1 calc R U . . .
H46C H 0.992754 0.533842 0.369631 0.077 Uiso 1 1 calc R U . . .
C47 C 0.9443(3) 0.5277(3) 0.26042(18) 0.0452(9) Uani 1 1 d . . . . .
H47 H 1.016481 0.492333 0.252868 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8728(3) 0.5276(3) 0.22759(17) 0.0413(9) Uani 1 1 d . . . . .
H48 H 0.896800 0.492029 0.197444 0.050 Uiso 1 1 calc R U . . .
C49 C 0.4358(3) 0.7316(2) 0.27595(17) 0.0378(8) Uani 1 1 d . . . . .
C50 C 0.3261(3) 0.7345(2) 0.29335(17) 0.0397(8) Uani 1 1 d . . . . .
C51 C 0.2711(3) 0.7123(3) 0.25897(19) 0.0428(9) Uani 1 1 d . . . . .
H51 H 0.301286 0.697397 0.222856 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1714(3) 0.7119(3) 0.2779(2) 0.0465(10) Uani 1 1 d . . . . .
C53 C 0.1284(4) 0.7311(3) 0.3309(2) 0.0550(12) Uani 1 1 d . . . . .
H53 H 0.061729 0.728105 0.344169 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1828(4) 0.7545(3) 0.3641(2) 0.0574(12) Uani 1 1 d . . . . .
H54 H 0.152411 0.769526 0.400161 0.069 Uiso 1 1 calc R U . . .
C55 C 0.2823(4) 0.7566(3) 0.3458(2) 0.0508(10) Uani 1 1 d . . . . .
H55 H 0.319514 0.772986 0.369109 0.061 Uiso 1 1 calc R U . . .
Ru2 Ru 0.55281(2) 1.01808(2) 0.33448(2) 0.02965(8) Uani 1 1 d . . . . .
Cl1B Cl 0.8709(3) 1.3053(2) 0.47558(17) 0.1832(18) Uani 1 1 d D U . . .
O1B O 0.69559(19) 1.02592(15) 0.32977(11) 0.0344(5) Uani 1 1 d . . . . .
O2B O 0.4057(2) 1.05191(17) 0.37650(11) 0.0354(5) Uani 1 1 d . . . . .
O3B O 0.5326(3) 1.1046(2) 0.39118(13) 0.0505(8) Uani 1 1 d . . . . .
O4B O 0.5941(4) 1.1564(3) 0.3775(2) 0.0928(15) Uani 1 1 d . . . . .
O5B O 0.6239(6) 1.1354(6) 0.4645(3) 0.153(3) Uani 1 1 d . . . . .
N1B N 0.6577(2) 0.92403(18) 0.28314(12) 0.0281(6) Uani 1 1 d . . . . .
N2B N 0.4614(2) 0.97874(18) 0.29075(12) 0.0295(6) Uani 1 1 d . . . . .
N3B N 0.5798(2) 0.92458(19) 0.39428(13) 0.0327(6) Uani 1 1 d . . . . .
N4B N 0.5241(2) 1.11582(19) 0.27766(13) 0.0328(6) Uani 1 1 d . . . . .
C1B C 0.3550(3) 1.0145(2) 0.30018(15) 0.0331(7) Uani 1 1 d . . . . .
C2B C 0.2928(3) 0.9980(3) 0.26684(16) 0.0384(8) Uani 1 1 d . . . . .
H2B H 0.217922 1.024684 0.272741 0.046 Uiso 1 1 calc R U . . .
C02O C 0.8875(4) 0.8281(4) 0.47161(19) 0.0539(11) Uani 1 1 d . . . . .
H02O H 0.911711 0.801591 0.504226 0.065 Uiso 1 1 calc R U . . .
C3B C 0.3397(3) 0.9429(3) 0.22515(17) 0.0398(8) Uani 1 1 d . . . . .
H3B H 0.297646 0.932558 0.201666 0.048 Uiso 1 1 calc R U . . .
C03C C 0.4583(5) 1.2606(3) 0.2565(2) 0.0641(15) Uani 1 1 d . . . . .
H03C H 0.421023 1.315621 0.268773 0.077 Uiso 1 1 calc R U . . .
C4B C 0.4492(3) 0.9028(2) 0.21798(16) 0.0355(8) Uani 1 1 d . . . . .
H4B H 0.482906 0.862939 0.190530 0.043 Uiso 1 1 calc R U . . .
C5B C 0.5076(3) 0.9220(2) 0.25146(15) 0.0318(7) Uani 1 1 d . . . . .
C6B C 0.6223(3) 0.8854(2) 0.24963(14) 0.0296(7) Uani 1 1 d . . . . .
C7B C 0.6907(3) 0.8185(2) 0.21931(15) 0.0334(7) Uani 1 1 d . . . . .
H7B H 0.664454 0.790529 0.197160 0.040 Uiso 1 1 calc R U . . .
C8B C 0.7978(3) 0.7933(2) 0.22200(15) 0.0351(8) Uani 1 1 d . . . . .
H8B H 0.846361 0.747080 0.201944 0.042 Uiso 1 1 calc R U . . .
C9B C 0.8343(3) 0.8356(2) 0.25396(15) 0.0332(7) Uani 1 1 d . . . . .
H9B H 0.908106 0.820478 0.254593 0.040 Uiso 1 1 calc R U . . .
C10B C 0.7623(3) 0.8999(2) 0.28494(15) 0.0301(7) Uani 1 1 d . . . . .
C11B C 0.7873(3) 0.9523(2) 0.32261(16) 0.0323(7) Uani 1 1 d . . . . .
C12B C 0.8774(3) 0.9767(2) 0.29179(15) 0.0328(7) Uani 1 1 d . . . . .
C13B C 0.9811(3) 0.9384(3) 0.30295(18) 0.0387(8) Uani 1 1 d . . . . .
H13B H 0.996953 0.899821 0.332058 0.046 Uiso 1 1 calc R U . . .
C14B C 1.0614(3) 0.9563(3) 0.27174(19) 0.0443(9) Uani 1 1 d . . . . .
H14B H 1.132398 0.928886 0.279161 0.053 Uiso 1 1 calc R U . . .
C15B C 1.0399(3) 1.0133(3) 0.23019(19) 0.0449(9) Uani 1 1 d . . . . .
H15B H 1.095164 1.026625 0.209758 0.054 Uiso 1 1 calc R U . . .
C16B C 0.9360(3) 1.0513(3) 0.21832(19) 0.0460(9) Uani 1 1 d . . . . .
H16B H 0.920343 1.090044 0.189265 0.055 Uiso 1 1 calc R U . . .
C17B C 0.8560(3) 1.0325(3) 0.24892(18) 0.0406(9) Uani 1 1 d . . . . .
H17B H 0.785446 1.058154 0.240494 0.049 Uiso 1 1 calc R U . . .
C18B C 0.8194(3) 0.9065(2) 0.37519(16) 0.0347(7) Uani 1 1 d . . . . .
C19B C 0.8429(3) 0.8221(3) 0.38361(17) 0.0408(8) Uani 1 1 d . . . . .
H19B H 0.835885 0.790501 0.355990 0.049 Uiso 1 1 calc R U . . .
C20B C 0.8765(4) 0.7831(3) 0.43162(19) 0.0499(10) Uani 1 1 d . . . . .
H20B H 0.891632 0.725567 0.436723 0.060 Uiso 1 1 calc R U . . .
C21B C 0.8635(4) 0.9119(3) 0.46427(18) 0.0510(11) Uani 1 1 d . . . . .
H21B H 0.870015 0.942957 0.492337 0.061 Uiso 1 1 calc R U . . .
C22B C 0.8300(3) 0.9515(3) 0.41673(18) 0.0433(9) Uani 1 1 d . . . . .
H22B H 0.814170 1.009273 0.412271 0.052 Uiso 1 1 calc R U . . .
C23B C 0.3155(3) 1.0651(2) 0.35078(16) 0.0337(7) Uani 1 1 d . . . . .
C24B C 0.2535(3) 1.1569(2) 0.34121(17) 0.0388(8) Uani 1 1 d . . . . .
C25B C 0.2285(5) 1.1927(3) 0.2921(2) 0.0581(12) Uani 1 1 d . . . . .
H25B H 0.254409 1.160314 0.260485 0.070 Uiso 1 1 calc R U . . .
C26B C 0.1651(6) 1.2767(4) 0.2881(3) 0.0753(17) Uani 1 1 d . . . . .
H26B H 0.145731 1.300611 0.254127 0.090 Uiso 1 1 calc R U . . .
C27B C 0.1308(5) 1.3247(3) 0.3338(3) 0.0672(15) Uani 1 1 d . . . . .
H27B H 0.087094 1.381553 0.331277 0.081 Uiso 1 1 calc R U . . .
C28B C 0.1596(4) 1.2905(3) 0.3825(2) 0.0593(12) Uani 1 1 d . . . . .
H28B H 0.138392 1.324048 0.413569 0.071 Uiso 1 1 calc R U . . .
C29B C 0.2190(4) 1.2080(3) 0.38639(19) 0.0475(10) Uani 1 1 d . . . . .
H29B H 0.237468 1.184644 0.420613 0.057 Uiso 1 1 calc R U . . .
C30B C 0.2447(3) 1.0258(2) 0.38615(16) 0.0378(8) Uani 1 1 d . . . . .
C31B C 0.2892(4) 0.9583(3) 0.4181(2) 0.0525(11) Uani 1 1 d . . . . .
H31B H 0.362561 0.939174 0.421515 0.063 Uiso 1 1 calc R U . . .
C32B C 0.2269(5) 0.9172(3) 0.4459(3) 0.0668(15) Uani 1 1 d . . . . .
H32B H 0.257925 0.870416 0.468106 0.080 Uiso 1 1 calc R U . . .
C33B C 0.1208(5) 0.9448(4) 0.4410(3) 0.0701(17) Uani 1 1 d . . . . .
H33B H 0.079234 0.915798 0.458994 0.084 Uiso 1 1 calc R U . . .
C34B C 0.0747(4) 1.0130(4) 0.4108(2) 0.0601(14) Uani 1 1 d . . . . .
H34B H 0.000825 1.032744 0.408649 0.072 Uiso 1 1 calc R U . . .
C35B C 0.1359(4) 1.0541(3) 0.38286(19) 0.0495(11) Uani 1 1 d . . . . .
H35B H 0.103731 1.101640 0.361456 0.059 Uiso 1 1 calc R U . . .
C36B C 0.5758(3) 0.8508(2) 0.38574(16) 0.0369(8) Uani 1 1 d . . . . .
H36B H 0.562114 0.840217 0.351422 0.044 Uiso 1 1 calc R U . . .
C37B C 0.5909(4) 0.7902(3) 0.42501(18) 0.0458(9) Uani 1 1 d . . . . .
H37B H 0.589073 0.738308 0.417238 0.055 Uiso 1 1 calc R U . . .
C38B C 0.6085(4) 0.8041(3) 0.47557(18) 0.0492(10) Uani 1 1 d . . . . .
C39B C 0.6097(3) 0.8817(3) 0.48488(17) 0.0426(9) Uani 1 1 d . . . . .
H39B H 0.620510 0.894388 0.519333 0.051 Uiso 1 1 calc R U . . .
C40B C 0.5950(3) 0.9398(2) 0.44370(15) 0.0353(7) Uani 1 1 d . . . . .
H40B H 0.595655 0.992451 0.450478 0.042 Uiso 1 1 calc R U . . .
C41B C 0.6286(6) 0.7382(3) 0.5187(2) 0.0692(16) Uani 1 1 d . . . . .
H41A H 0.588481 0.703493 0.514656 0.104 Uiso 1 1 calc R U . . .
H41B H 0.606236 0.764031 0.554173 0.104 Uiso 1 1 calc R U . . .
H41C H 0.704367 0.704008 0.515402 0.104 Uiso 1 1 calc R U . . .
C42B C 0.4711(4) 1.1950(3) 0.2927(2) 0.0529(12) Uani 1 1 d . . . . .
H42D H 0.441527 1.206182 0.329324 0.063 Uiso 1 1 calc R U . . .
C43B C 0.4984(4) 1.2474(3) 0.2035(2) 0.0467(10) Uani 1 1 d . . . . .
C44B C 0.4849(5) 1.3175(3) 0.1639(2) 0.0642(14) Uani 1 1 d . . . . .
H44A H 0.547773 1.303686 0.136996 0.096 Uiso 1 1 calc R U . . .
H44B H 0.475824 1.367546 0.182883 0.096 Uiso 1 1 calc R U . . .
H44C H 0.422377 1.327309 0.145929 0.096 Uiso 1 1 calc R U . . .
C45B C 0.5487(4) 1.1659(3) 0.1883(2) 0.0532(11) Uani 1 1 d . . . . .
H45B H 0.576293 1.153322 0.151629 0.064 Uiso 1 1 calc R U . . .
C46B C 0.5594(4) 1.1027(3) 0.22557(17) 0.0464(10) Uani 1 1 d . . . . .
H46D H 0.593401 1.047284 0.213585 0.056 Uiso 1 1 calc R U . . .
C47B C 0.6464(7) 1.1622(5) 0.4143(5) 0.112(3) Uani 1 1 d D . . . .
C48B C 0.7203(6) 1.1955(4) 0.4024(3) 0.097(2) Uani 1 1 d D U . . .
C49B C 0.7811(6) 1.1809(4) 0.3529(3) 0.105(2) Uani 1 1 d D U . . .
H49B H 0.763768 1.153539 0.326254 0.126 Uiso 1 1 calc R U . . .
C50B C 0.8664(6) 1.2049(5) 0.3407(4) 0.129(3) Uani 1 1 d D U . . .
H50B H 0.906016 1.194640 0.305933 0.154 Uiso 1 1 calc R U . . .
C51B C 0.8948(7) 1.2436(5) 0.3786(4) 0.132(3) Uani 1 1 d D U . . .
H51B H 0.951464 1.262698 0.370570 0.158 Uiso 1 1 calc R U . . .
C52B C 0.8362(6) 1.2530(5) 0.4291(4) 0.131(3) Uani 1 1 d D U . . .
C53B C 0.7467(6) 1.2386(5) 0.4400(3) 0.102(2) Uani 1 1 d D U . . .
H53B H 0.701515 1.257206 0.472719 0.122 Uiso 1 1 calc R U . . .
P1 P 0.78351(12) 0.18094(10) 0.06167(6) 0.0636(4) Uani 1 1 d D . . . .
F1 F 0.8522(4) 0.0886(2) 0.04679(19) 0.0998(13) Uani 1 1 d D . . . .
F2 F 0.8877(2) 0.2012(2) 0.05911(15) 0.0698(9) Uani 1 1 d D . . . .
F3 F 0.7137(3) 0.2753(3) 0.07584(15) 0.0886(12) Uani 1 1 d D . . . .
F4 F 0.6793(4) 0.1610(4) 0.06590(16) 0.1182(19) Uani 1 1 d D . . . .
F5 F 0.7895(3) 0.1592(2) 0.12446(13) 0.0725(9) Uani 1 1 d D . . . .
F6 F 0.7774(3) 0.2033(3) -0.00104(14) 0.0856(11) Uani 1 1 d D . . . .
P2 P 1.15574(13) 0.40135(11) 0.12855(6) 0.0727(4) Uani 1 1 d D . . . .
F7 F 1.2379(3) 0.3172(4) 0.1492(2) 0.138(2) Uani 1 1 d D . . . .
F8 F 1.1623(5) 0.4506(4) 0.17653(19) 0.136(2) Uani 1 1 d D . . . .
F9 F 1.0722(4) 0.4803(3) 0.1048(2) 0.1241(18) Uani 1 1 d D . . . .
F10 F 1.1509(4) 0.3510(3) 0.07973(18) 0.1033(14) Uani 1 1 d D . . . .
F11 F 1.0618(3) 0.3799(3) 0.16290(17) 0.1005(14) Uani 1 1 d D . . . .
F12 F 1.2494(4) 0.4220(3) 0.09444(17) 0.0974(13) Uani 1 1 d D . . . .
O1S O 0.6018(3) 0.9732(2) 0.13118(16) 0.0669(10) Uani 1 1 d . . . . .
C1S C 0.6721(6) 0.9708(4) 0.0397(2) 0.0701(16) Uani 1 1 d . . . . .
H1SA H 0.700739 0.915090 0.024646 0.105 Uiso 1 1 calc R U . . .
H1SB H 0.713191 1.002751 0.022206 0.105 Uiso 1 1 calc R U . . .
H1SC H 0.597967 0.998349 0.033301 0.105 Uiso 1 1 calc R U . . .
C2S C 0.6786(5) 0.9650(3) 0.0986(2) 0.0578(12) Uani 1 1 d . . . . .
C3S C 0.7863(5) 0.9441(4) 0.1170(3) 0.0748(16) Uani 1 1 d . . . . .
H3SA H 0.777802 0.951129 0.156067 0.112 Uiso 1 1 calc R U . . .
H3SB H 0.819566 0.980963 0.098725 0.112 Uiso 1 1 calc R U . . .
H3SC H 0.830985 0.886578 0.108082 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.004(3) . ?
Ru1 O2 2.034(2) . ?
Ru1 O3 2.072(2) . ?
Ru1 N1 2.104(3) . ?
Ru1 N2 2.098(3) . ?
Ru1 N3 2.143(3) . ?
Ru1 N4 2.090(3) . ?
Cl1 C52 1.739(5) . ?
O1 C24 1.407(5) . ?
O2 C11 1.413(4) . ?
O3 O4 1.437(3) . ?
O4 C49 1.346(5) . ?
O5 C49 1.204(5) . ?
N1 C1 1.344(6) . ?
N1 C5 1.360(5) . ?
N2 C6 1.364(5) . ?
N2 C10 1.342(5) . ?
N3 C37 1.335(5) . ?
N3 C41 1.348(5) . ?
N4 C43 1.336(5) . ?
N4 C48 1.350(5) . ?
C1 C2 1.380(6) . ?
C1 C24 1.516(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.448(6) . ?
C6 C7 1.383(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 C11 1.509(5) . ?
C11 C12 1.530(5) . ?
C11 C18 1.545(5) . ?
C12 C13 1.386(6) . ?
C12 C17 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 C23 1.388(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.540(6) . ?
C24 C31 1.550(7) . ?
C25 C26 1.385(8) . ?
C25 C30 1.404(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.357(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(7) . ?
C31 C36 1.397(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.392(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C39 C40 1.386(7) . ?
C39 C42 1.500(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(6) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(6) . ?
C45 C46 1.498(6) . ?
C45 C47 1.387(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.369(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.493(5) . ?
C50 C51 1.383(6) . ?
C50 C55 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(6) . ?
C52 C53 1.385(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.367(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(7) . ?
C55 H55 0.9500 . ?
Ru2 O1B 2.007(2) . ?
Ru2 O2B 2.033(3) . ?
Ru2 O3B 2.058(3) . ?
Ru2 N1B 2.098(3) . ?
Ru2 N2B 2.097(3) . ?
Ru2 N3B 2.103(3) . ?
Ru2 N4B 2.103(3) . ?
Cl1B C52B 1.746(9) . ?
O1B C11B 1.421(4) . ?
O2B C23B 1.412(4) . ?
O3B O4B 1.452(6) . ?
O4B C47B 1.277(9) . ?
O5B C47B 1.349(12) . ?
N1B C6B 1.355(4) . ?
N1B C10B 1.344(4) . ?
N2B C1B 1.349(4) . ?
N2B C5B 1.354(5) . ?
N3B C36B 1.342(5) . ?
N3B C40B 1.344(5) . ?
N4B C42B 1.348(5) . ?
N4B C46B 1.330(5) . ?
C1B C2B 1.391(5) . ?
C1B C23B 1.509(5) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.381(6) . ?
C02O H02O 0.9500 . ?
C02O C20B 1.372(7) . ?
C02O C21B 1.379(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.391(5) . ?
C03C H03C 0.9500 . ?
C03C C42B 1.388(7) . ?
C03C C43B 1.363(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.377(5) . ?
C5B C6B 1.456(5) . ?
C6B C7B 1.383(5) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.380(5) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.382(5) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(5) . ?
C10B C11B 1.514(5) . ?
C11B C12B 1.549(5) . ?
C11B C18B 1.525(6) . ?
C12B C13B 1.387(5) . ?
C12B C17B 1.387(6) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.385(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.374(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.396(6) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.382(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.393(6) . ?
C18B C22B 1.401(6) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.390(6) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.383(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.525(5) . ?
C23B C30B 1.547(5) . ?
C24B C25B 1.371(7) . ?
C24B C29B 1.402(6) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.399(8) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.383(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.364(8) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.367(7) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.369(7) . ?
C30B C35B 1.399(6) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.402(7) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.374(9) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.356(9) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.392(7) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C36B C37B 1.373(6) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.376(6) . ?
C38B C39B 1.398(6) . ?
C38B C41B 1.499(7) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.378(6) . ?
C40B H40B 0.9500 . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C42B H42D 0.9500 . ?
C43B C44B 1.496(6) . ?
C43B C45B 1.380(6) . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C45B H45B 0.9500 . ?
C45B C46B 1.376(6) . ?
C46B H46D 0.9500 . ?
C47B C48B 1.341(10) . ?
C48B C49B 1.377(8) . ?
C48B C53B 1.409(8) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.378(8) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.379(9) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.384(9) . ?
C52B C53B 1.336(8) . ?
C53B H53B 0.9500 . ?
P1 F1 1.568(4) . ?
P1 F2 1.593(3) . ?
P1 F3 1.596(4) . ?
P1 F4 1.587(4) . ?
P1 F5 1.600(3) . ?
P1 F6 1.600(4) . ?
P2 F7 1.585(5) . ?
P2 F8 1.555(5) . ?
P2 F9 1.569(5) . ?
P2 F10 1.577(4) . ?
P2 F11 1.601(4) . ?
P2 F12 1.589(4) . ?
O1S C2S 1.209(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.486(8) . ?
C2S C3S 1.517(9) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

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
O1 Ru1 O2 145.32(10) . . ?
O1 Ru1 O3 78.58(10) . . ?
O1 Ru1 N1 73.60(12) . . ?
O1 Ru1 N2 143.59(11) . . ?
O1 Ru1 N3 84.60(12) . . ?
O1 Ru1 N4 92.86(12) . . ?
O2 Ru1 O3 68.48(10) . . ?
O2 Ru1 N1 137.30(12) . . ?
O2 Ru1 N2 71.09(11) . . ?
O2 Ru1 N3 104.48(11) . . ?
O2 Ru1 N4 77.13(12) . . ?
O3 Ru1 N1 151.80(12) . . ?
O3 Ru1 N2 135.02(11) . . ?
O3 Ru1 N3 88.42(12) . . ?
O3 Ru1 N4 90.19(12) . . ?
N1 Ru1 N3 93.42(13) . . ?
N2 Ru1 N1 73.04(13) . . ?
N2 Ru1 N3 83.24(12) . . ?
N4 Ru1 N1 86.72(13) . . ?
N4 Ru1 N2 99.36(12) . . ?
N4 Ru1 N3 177.31(12) . . ?
C24 O1 Ru1 121.1(2) . . ?
C11 O2 Ru1 119.3(2) . . ?
O4 O3 Ru1 113.95(18) . . ?
C49 O4 O3 113.0(3) . . ?
C1 N1 Ru1 119.0(3) . . ?
C1 N1 C5 120.5(3) . . ?
C5 N1 Ru1 120.4(3) . . ?
C6 N2 Ru1 121.0(3) . . ?
C10 N2 Ru1 119.1(2) . . ?
C10 N2 C6 119.8(3) . . ?
C37 N3 Ru1 122.6(3) . . ?
C37 N3 C41 116.4(3) . . ?
C41 N3 Ru1 120.9(3) . . ?
C43 N4 Ru1 120.2(3) . . ?
C43 N4 C48 118.4(3) . . ?
C48 N4 Ru1 121.3(3) . . ?
N1 C1 C2 120.8(4) . . ?
N1 C1 C24 112.8(3) . . ?
C2 C1 C24 126.3(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 113.3(3) . . ?
C4 C5 C6 126.3(4) . . ?
N2 C6 C5 112.2(3) . . ?
N2 C6 C7 121.4(4) . . ?
C7 C6 C5 126.5(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.0(3) . . ?
N2 C10 C11 112.8(3) . . ?
C9 C10 C11 126.1(3) . . ?
O2 C11 C10 104.0(3) . . ?
O2 C11 C12 112.3(3) . . ?
O2 C11 C18 107.2(3) . . ?
C10 C11 C12 113.9(3) . . ?
C10 C11 C18 108.5(3) . . ?
C12 C11 C18 110.6(3) . . ?
C13 C12 C11 123.5(4) . . ?
C13 C12 C17 119.2(4) . . ?
C17 C12 C11 117.3(4) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.7(4) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C11 122.2(4) . . ?
C19 C18 C23 119.5(4) . . ?
C23 C18 C11 118.2(4) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 120.9(5) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O1 C24 C1 105.8(3) . . ?
O1 C24 C25 107.2(4) . . ?
O1 C24 C31 113.4(3) . . ?
C1 C24 C25 110.3(3) . . ?
C1 C24 C31 110.2(4) . . ?
C25 C24 C31 109.8(4) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 C30 118.8(5) . . ?
C30 C25 C24 121.5(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(6) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(7) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C24 117.0(5) . . ?
C36 C31 C24 123.8(4) . . ?
C36 C31 C32 119.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(6) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
N3 C37 H37 118.2 . . ?
N3 C37 C38 123.5(4) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C42 121.7(4) . . ?
C40 C39 C38 116.5(4) . . ?
C40 C39 C42 121.8(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
N3 C41 C40 123.3(4) . . ?
N3 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43 119.0 . . ?
N4 C43 C44 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 121.6(4) . . ?
C47 C45 C44 116.8(4) . . ?
C47 C45 C46 121.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47 119.8 . . ?
C48 C47 C45 120.5(4) . . ?
C48 C47 H47 119.8 . . ?
N4 C48 C47 122.1(4) . . ?
N4 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
O4 C49 C50 109.0(3) . . ?
O5 C49 O4 125.8(4) . . ?
O5 C49 C50 125.2(4) . . ?
C51 C50 C49 121.3(4) . . ?
C55 C50 C49 118.0(4) . . ?
C55 C50 C51 120.6(4) . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 Cl1 119.2(4) . . ?
C53 C52 Cl1 120.1(4) . . ?
C53 C52 C51 120.6(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 119.2(5) . . ?
C50 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
O1B Ru2 O2B 145.34(10) . . ?
O1B Ru2 O3B 75.99(11) . . ?
O1B Ru2 N1B 72.90(10) . . ?
O1B Ru2 N2B 141.58(11) . . ?
O1B Ru2 N3B 95.87(11) . . ?
O1B Ru2 N4B 83.72(11) . . ?
O2B Ru2 O3B 69.75(11) . . ?
O2B Ru2 N1B 139.68(11) . . ?
O2B Ru2 N2B 72.74(11) . . ?
O2B Ru2 N3B 79.66(11) . . ?
O2B Ru2 N4B 99.10(11) . . ?
O3B Ru2 N1B 147.93(12) . . ?
O3B Ru2 N2B 139.39(13) . . ?
O3B Ru2 N3B 90.62(13) . . ?
O3B Ru2 N4B 86.60(13) . . ?
N1B Ru2 N3B 85.03(12) . . ?
N1B Ru2 N4B 97.46(12) . . ?
N2B Ru2 N1B 72.63(11) . . ?
N2B Ru2 N3B 97.53(12) . . ?
N2B Ru2 N4B 84.43(12) . . ?
N4B Ru2 N3B 177.21(12) . . ?
C11B O1B Ru2 118.7(2) . . ?
C23B O2B Ru2 121.6(2) . . ?
O4B O3B Ru2 115.1(3) . . ?
C47B O4B O3B 115.3(7) . . ?
C6B N1B Ru2 121.5(2) . . ?
C10B N1B Ru2 119.0(2) . . ?
C10B N1B C6B 119.4(3) . . ?
C1B N2B Ru2 118.8(2) . . ?
C1B N2B C5B 120.2(3) . . ?
C5B N2B Ru2 120.9(2) . . ?
C36B N3B Ru2 121.8(3) . . ?
C36B N3B C40B 118.2(3) . . ?
C40B N3B Ru2 119.9(3) . . ?
C42B N4B Ru2 121.2(3) . . ?
C46B N4B Ru2 121.8(3) . . ?
C46B N4B C42B 117.0(4) . . ?
N2B C1B C2B 120.0(3) . . ?
N2B C1B C23B 113.7(3) . . ?
C2B C1B C23B 126.2(3) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.1(4) . . ?
C3B C2B H2B 120.0 . . ?
C20B C02O H02O 120.1 . . ?
C20B C02O C21B 119.7(4) . . ?
C21B C02O H02O 120.1 . . ?
C2B C3B H3B 120.4 . . ?
C2B C3B C4B 119.2(4) . . ?
C4B C3B H3B 120.4 . . ?
C42B C03C H03C 119.5 . . ?
C43B C03C H03C 119.5 . . ?
C43B C03C C42B 121.0(4) . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B C3B 118.6(4) . . ?
C5B C4B H4B 120.7 . . ?
N2B C5B C4B 121.8(3) . . ?
N2B C5B C6B 112.6(3) . . ?
C4B C5B C6B 125.6(3) . . ?
N1B C6B C5B 111.7(3) . . ?
N1B C6B C7B 121.7(3) . . ?
C7B C6B C5B 126.6(3) . . ?
C6B C7B H7B 120.8 . . ?
C8B C7B C6B 118.4(3) . . ?
C8B C7B H7B 120.8 . . ?
C7B C8B H8B 120.1 . . ?
C7B C8B C9B 119.8(3) . . ?
C9B C8B H8B 120.1 . . ?
C8B C9B H9B 120.4 . . ?
C10B C9B C8B 119.3(3) . . ?
C10B C9B H9B 120.4 . . ?
N1B C10B C9B 121.2(3) . . ?
N1B C10B C11B 112.1(3) . . ?
C9B C10B C11B 126.7(3) . . ?
O1B C11B C10B 105.5(3) . . ?
O1B C11B C12B 107.1(3) . . ?
O1B C11B C18B 113.7(3) . . ?
C10B C11B C12B 106.8(3) . . ?
C10B C11B C18B 112.0(3) . . ?
C18B C11B C12B 111.2(3) . . ?
C13B C12B C11B 121.4(3) . . ?
C17B C12B C11B 119.4(3) . . ?
C17B C12B C13B 119.0(4) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B C12B 120.2(4) . . ?
C14B C13B H13B 119.9 . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B C13B 120.9(4) . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B H15B 120.4 . . ?
C14B C15B C16B 119.3(4) . . ?
C16B C15B H15B 120.4 . . ?
C15B C16B H16B 120.1 . . ?
C17B C16B C15B 119.9(4) . . ?
C17B C16B H16B 120.1 . . ?
C12B C17B H17B 119.6 . . ?
C16B C17B C12B 120.8(4) . . ?
C16B C17B H17B 119.6 . . ?
C19B C18B C11B 124.0(3) . . ?
C19B C18B C22B 118.1(4) . . ?
C22B C18B C11B 117.9(4) . . ?
C18B C19B H19B 119.3 . . ?
C20B C19B C18B 121.3(4) . . ?
C20B C19B H19B 119.3 . . ?
C02O C20B C19B 119.8(5) . . ?
C02O C20B H20B 120.1 . . ?
C19B C20B H20B 120.1 . . ?
C02O C21B H21B 119.4 . . ?
C02O C21B C22B 121.1(4) . . ?
C22B C21B H21B 119.4 . . ?
C18B C22B H22B 120.0 . . ?
C21B C22B C18B 119.9(4) . . ?
C21B C22B H22B 120.0 . . ?
O2B C23B C1B 106.1(3) . . ?
O2B C23B C24B 111.9(3) . . ?
O2B C23B C30B 108.5(3) . . ?
C1B C23B C24B 114.3(3) . . ?
C1B C23B C30B 105.2(3) . . ?
C24B C23B C30B 110.3(3) . . ?
C25B C24B C23B 125.0(4) . . ?
C25B C24B C29B 117.8(4) . . ?
C29B C24B C23B 117.1(4) . . ?
C24B C25B H25B 119.7 . . ?
C24B C25B C26B 120.6(5) . . ?
C26B C25B H25B 119.7 . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B C25B 119.7(5) . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B C26B 120.1(5) . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B H28B 120.1 . . ?
C27B C28B C29B 119.8(5) . . ?
C29B C28B H28B 120.1 . . ?
C24B C29B H29B 119.1 . . ?
C28B C29B C24B 121.7(5) . . ?
C28B C29B H29B 119.1 . . ?
C31B C30B C23B 120.0(4) . . ?
C31B C30B C35B 118.9(4) . . ?
C35B C30B C23B 120.8(4) . . ?
C30B C31B H31B 119.9 . . ?
C30B C31B C32B 120.2(5) . . ?
C32B C31B H31B 119.9 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 119.9(6) . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B C32B 120.7(5) . . ?
C34B C33B H33B 119.7 . . ?
C33B C34B H34B 120.1 . . ?
C33B C34B C35B 119.9(5) . . ?
C35B C34B H34B 120.1 . . ?
C30B C35B H35B 119.8 . . ?
C34B C35B C30B 120.4(5) . . ?
C34B C35B H35B 119.8 . . ?
N3B C36B H36B 118.9 . . ?
N3B C36B C37B 122.1(4) . . ?
C37B C36B H36B 118.9 . . ?
C36B C37B H37B 119.8 . . ?
C36B C37B C38B 120.5(4) . . ?
C38B C37B H37B 119.8 . . ?
C37B C38B C39B 117.4(4) . . ?
C37B C38B C41B 121.6(4) . . ?
C39B C38B C41B 121.0(4) . . ?
C38B C39B H39B 120.3 . . ?
C40B C39B C38B 119.5(4) . . ?
C40B C39B H39B 120.3 . . ?
N3B C40B C39B 122.4(4) . . ?
N3B C40B H40B 118.8 . . ?
C39B C40B H40B 118.8 . . ?
C38B C41B H41A 109.5 . . ?
C38B C41B H41B 109.5 . . ?
C38B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
N4B C42B C03C 122.0(4) . . ?
N4B C42B H42D 119.0 . . ?
C03C C42B H42D 119.0 . . ?
C03C C43B C44B 121.6(4) . . ?
C03C C43B C45B 116.2(4) . . ?
C45B C43B C44B 122.1(5) . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C43B C45B H45B 119.6 . . ?
C46B C45B C43B 120.8(5) . . ?
C46B C45B H45B 119.6 . . ?
N4B C46B C45B 122.8(4) . . ?
N4B C46B H46D 118.6 . . ?
C45B C46B H46D 118.6 . . ?
O4B C47B O5B 118.2(8) . . ?
O4B C47B C48B 119.7(10) . . ?
C48B C47B O5B 122.0(7) . . ?
C47B C48B C49B 119.3(8) . . ?
C47B C48B C53B 123.3(7) . . ?
C49B C48B C53B 117.1(6) . . ?
C48B C49B H49B 119.1 . . ?
C48B C49B C50B 121.8(7) . . ?
C50B C49B H49B 119.1 . . ?
C49B C50B H50B 119.7 . . ?
C49B C50B C51B 120.6(7) . . ?
C51B C50B H50B 119.7 . . ?
C50B C51B H51B 121.9 . . ?
C50B C51B C52B 116.2(7) . . ?
C52B C51B H51B 121.9 . . ?
C51B C52B Cl1B 115.3(6) . . ?
C53B C52B Cl1B 119.6(7) . . ?
C53B C52B C51B 123.9(7) . . ?
C48B C53B H53B 120.5 . . ?
C52B C53B C48B 119.1(7) . . ?
C52B C53B H53B 120.5 . . ?
F1 P1 F2 90.6(2) . . ?
F1 P1 F3 179.1(2) . . ?
F1 P1 F4 89.9(3) . . ?
F1 P1 F5 90.8(2) . . ?
F1 P1 F6 89.5(2) . . ?
F2 P1 F3 89.3(2) . . ?
F2 P1 F5 89.01(19) . . ?
F2 P1 F6 90.8(2) . . ?
F3 P1 F5 90.0(2) . . ?
F3 P1 F6 89.6(2) . . ?
F4 P1 F2 178.5(2) . . ?
F4 P1 F3 90.3(3) . . ?
F4 P1 F5 89.55(19) . . ?
F4 P1 F6 90.6(2) . . ?
F6 P1 F5 179.6(2) . . ?
F7 P2 F11 89.1(3) . . ?
F7 P2 F12 90.6(3) . . ?
F8 P2 F7 92.6(4) . . ?
F8 P2 F9 92.0(3) . . ?
F8 P2 F10 179.2(3) . . ?
F8 P2 F11 90.6(3) . . ?
F8 P2 F12 89.6(3) . . ?
F9 P2 F7 175.3(4) . . ?
F9 P2 F10 88.5(3) . . ?
F9 P2 F11 89.8(3) . . ?
F9 P2 F12 90.5(3) . . ?
F10 P2 F7 86.9(3) . . ?
F10 P2 F11 90.1(3) . . ?
F10 P2 F12 89.7(2) . . ?
F12 P2 F11 179.6(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 121.6(6) . . ?
O1S C2S C3S 120.4(5) . . ?
C1S C2S C3S 117.9(5) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C24 C1 -32.0(4) . . . . ?
Ru1 O1 C24 C25 -149.7(3) . . . . ?
Ru1 O1 C24 C31 88.9(4) . . . . ?
Ru1 O2 C11 C10 -39.0(3) . . . . ?
Ru1 O2 C11 C12 84.7(3) . . . . ?
Ru1 O2 C11 C18 -153.8(2) . . . . ?
Ru1 O3 O4 C49 111.0(3) . . . . ?
Ru1 N1 C1 C2 175.2(4) . . . . ?
Ru1 N1 C1 C24 -1.8(5) . . . . ?
Ru1 N1 C5 C4 -177.9(4) . . . . ?
Ru1 N1 C5 C6 -0.6(5) . . . . ?
Ru1 N2 C6 C5 -4.3(5) . . . . ?
Ru1 N2 C6 C7 174.7(3) . . . . ?
Ru1 N2 C10 C9 -174.3(3) . . . . ?
Ru1 N2 C10 C11 9.7(4) . . . . ?
Ru1 N3 C37 C38 -177.7(3) . . . . ?
Ru1 N3 C41 C40 178.7(4) . . . . ?
Ru1 N4 C43 C44 -178.3(3) . . . . ?
Ru1 N4 C48 C47 178.2(3) . . . . ?
Cl1 C52 C53 C54 -179.8(4) . . . . ?
O1 C24 C25 C26 25.8(5) . . . . ?
O1 C24 C25 C30 -155.9(4) . . . . ?
O1 C24 C31 C32 64.9(5) . . . . ?
O1 C24 C31 C36 -116.1(5) . . . . ?
O2 C11 C12 C13 -134.0(4) . . . . ?
O2 C11 C12 C17 46.5(5) . . . . ?
O2 C11 C18 C19 -140.6(4) . . . . ?
O2 C11 C18 C23 41.8(4) . . . . ?
O3 O4 C49 O5 8.3(5) . . . . ?
O3 O4 C49 C50 -173.1(3) . . . . ?
O4 C49 C50 C51 6.0(5) . . . . ?
O4 C49 C50 C55 -176.9(4) . . . . ?
O5 C49 C50 C51 -175.3(4) . . . . ?
O5 C49 C50 C55 1.8(6) . . . . ?
N1 C1 C2 C3 2.3(9) . . . . ?
N1 C1 C24 O1 19.5(5) . . . . ?
N1 C1 C24 C25 135.0(4) . . . . ?
N1 C1 C24 C31 -103.6(4) . . . . ?
N1 C5 C6 N2 3.0(5) . . . . ?
N1 C5 C6 C7 -175.9(4) . . . . ?
N2 C6 C7 C8 0.3(6) . . . . ?
N2 C10 C11 O2 16.5(4) . . . . ?
N2 C10 C11 C12 -106.0(4) . . . . ?
N2 C10 C11 C18 130.4(3) . . . . ?
N3 C37 C38 C39 -0.4(7) . . . . ?
N4 C43 C44 C45 0.3(6) . . . . ?
C1 N1 C5 C4 -2.4(7) . . . . ?
C1 N1 C5 C6 174.8(4) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C1 C24 C25 C26 -88.9(5) . . . . ?
C1 C24 C25 C30 89.4(5) . . . . ?
C1 C24 C31 C32 -176.7(4) . . . . ?
C1 C24 C31 C36 2.3(6) . . . . ?
C2 C1 C24 O1 -157.2(5) . . . . ?
C2 C1 C24 C25 -41.7(7) . . . . ?
C2 C1 C24 C31 79.7(6) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 N1 3.1(8) . . . . ?
C3 C4 C5 C6 -173.8(5) . . . . ?
C4 C5 C6 N2 -179.9(5) . . . . ?
C4 C5 C6 C7 1.2(8) . . . . ?
C5 N1 C1 C2 -0.3(7) . . . . ?
C5 N1 C1 C24 -177.2(4) . . . . ?
C5 C6 C7 C8 179.1(4) . . . . ?
C6 N2 C10 C9 2.9(5) . . . . ?
C6 N2 C10 C11 -173.0(3) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C9 C10 N2 -1.1(5) . . . . ?
C8 C9 C10 C11 174.3(4) . . . . ?
C9 C10 C11 O2 -159.2(3) . . . . ?
C9 C10 C11 C12 78.3(5) . . . . ?
C9 C10 C11 C18 -45.3(5) . . . . ?
C10 N2 C6 C5 178.5(3) . . . . ?
C10 N2 C6 C7 -2.5(6) . . . . ?
C10 C11 C12 C13 -16.2(5) . . . . ?
C10 C11 C12 C17 164.3(3) . . . . ?
C10 C11 C18 C19 107.7(4) . . . . ?
C10 C11 C18 C23 -69.9(4) . . . . ?
C11 C12 C13 C14 178.6(4) . . . . ?
C11 C12 C17 C16 -178.9(4) . . . . ?
C11 C18 C19 C20 -178.6(4) . . . . ?
C11 C18 C23 C22 178.6(4) . . . . ?
C12 C11 C18 C19 -17.9(5) . . . . ?
C12 C11 C18 C23 164.5(3) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C12 C17 C16 1.6(6) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 C12 -0.1(7) . . . . ?
C17 C12 C13 C14 -1.9(7) . . . . ?
C18 C11 C12 C13 106.3(4) . . . . ?
C18 C11 C12 C17 -73.1(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C18 C23 C22 1.0(6) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C18 0.0(7) . . . . ?
C23 C18 C19 C20 -1.1(6) . . . . ?
C24 C1 C2 C3 178.8(5) . . . . ?
C24 C25 C26 C27 -179.4(5) . . . . ?
C24 C25 C30 C29 178.7(5) . . . . ?
C24 C31 C32 C33 178.9(4) . . . . ?
C24 C31 C36 C35 180.0(4) . . . . ?
C25 C24 C31 C32 -55.0(5) . . . . ?
C25 C24 C31 C36 124.0(5) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C26 C25 C30 C29 -3.1(8) . . . . ?
C26 C27 C28 C29 -2.8(10) . . . . ?
C27 C28 C29 C30 2.1(10) . . . . ?
C28 C29 C30 C25 0.9(10) . . . . ?
C30 C25 C26 C27 2.3(7) . . . . ?
C31 C24 C25 C26 149.5(4) . . . . ?
C31 C24 C25 C30 -32.3(6) . . . . ?
C31 C32 C33 C34 1.2(8) . . . . ?
C32 C31 C36 C35 -1.1(7) . . . . ?
C32 C33 C34 C35 -1.2(9) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C34 C35 C36 C31 1.1(8) . . . . ?
C36 C31 C32 C33 -0.1(7) . . . . ?
C37 N3 C41 C40 1.0(6) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C37 C38 C39 C42 -179.1(4) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C39 C40 C41 N3 -1.5(7) . . . . ?
C41 N3 C37 C38 0.0(6) . . . . ?
C42 C39 C40 C41 -180.0(5) . . . . ?
C43 N4 C48 C47 1.9(6) . . . . ?
C43 C44 C45 C46 -177.3(4) . . . . ?
C43 C44 C45 C47 1.2(6) . . . . ?
C44 C45 C47 C48 -1.2(7) . . . . ?
C45 C47 C48 N4 -0.3(7) . . . . ?
C46 C45 C47 C48 177.3(4) . . . . ?
C48 N4 C43 C44 -1.9(6) . . . . ?
C49 C50 C51 C52 176.7(4) . . . . ?
C49 C50 C55 C54 -175.8(4) . . . . ?
C50 C51 C52 Cl1 -179.0(3) . . . . ?
C50 C51 C52 C53 -2.0(7) . . . . ?
C51 C50 C55 C54 1.3(7) . . . . ?
C51 C52 C53 C54 3.2(7) . . . . ?
C52 C53 C54 C55 -2.1(8) . . . . ?
C53 C54 C55 C50 -0.1(8) . . . . ?
C55 C50 C51 C52 -0.3(6) . . . . ?
Ru2 O1B C11B C10B 37.5(4) . . . . ?
Ru2 O1B C11B C12B 151.1(2) . . . . ?
Ru2 O1B C11B C18B -85.6(3) . . . . ?
Ru2 O2B C23B C1B 25.0(4) . . . . ?
Ru2 O2B C23B C24B -100.4(3) . . . . ?
Ru2 O2B C23B C30B 137.6(2) . . . . ?
Ru2 O3B O4B C47B -130.5(5) . . . . ?
Ru2 N1B C6B C5B 4.6(4) . . . . ?
Ru2 N1B C6B C7B -174.1(3) . . . . ?
Ru2 N1B C10B C9B 176.7(3) . . . . ?
Ru2 N1B C10B C11B -4.7(4) . . . . ?
Ru2 N2B C1B C2B 171.2(3) . . . . ?
Ru2 N2B C1B C23B -13.6(4) . . . . ?
Ru2 N2B C5B C4B -172.0(3) . . . . ?
Ru2 N2B C5B C6B 8.3(4) . . . . ?
Ru2 N3B C36B C37B -178.4(3) . . . . ?
Ru2 N3B C40B C39B 177.9(3) . . . . ?
Ru2 N4B C42B C03C 175.1(4) . . . . ?
Ru2 N4B C46B C45B -174.9(4) . . . . ?
Cl1B C52B C53B C48B -179.2(5) . . . . ?
O1B C11B C12B C13B 143.5(4) . . . . ?
O1B C11B C12B C17B -42.4(4) . . . . ?
O1B C11B C18B C19B 131.2(4) . . . . ?
O1B C11B C18B C22B -51.5(4) . . . . ?
O2B C23B C24B C25B 124.2(5) . . . . ?
O2B C23B C24B C29B -56.3(5) . . . . ?
O2B C23B C30B C31B -29.5(5) . . . . ?
O2B C23B C30B C35B 155.6(4) . . . . ?
O3B O4B C47B O5B -13.2(10) . . . . ?
O3B O4B C47B C48B 167.6(6) . . . . ?
O4B C47B C48B C49B -36.4(10) . . . . ?
O4B C47B C48B C53B 149.9(7) . . . . ?
O5B C47B C48B C49B 144.6(8) . . . . ?
O5B C47B C48B C53B -29.1(12) . . . . ?
N1B C6B C7B C8B -2.7(5) . . . . ?
N1B C10B C11B O1B -18.9(4) . . . . ?
N1B C10B C11B C12B -132.6(3) . . . . ?
N1B C10B C11B C18B 105.4(3) . . . . ?
N2B C1B C2B C3B 2.1(6) . . . . ?
N2B C1B C23B O2B -6.0(4) . . . . ?
N2B C1B C23B C24B 117.8(4) . . . . ?
N2B C1B C23B C30B -120.9(3) . . . . ?
N2B C5B C6B N1B -7.8(4) . . . . ?
N2B C5B C6B C7B 170.8(4) . . . . ?
N3B C36B C37B C38B 1.5(7) . . . . ?
C1B N2B C5B C4B 4.1(6) . . . . ?
C1B N2B C5B C6B -175.7(3) . . . . ?
C1B C2B C3B C4B 1.7(6) . . . . ?
C1B C23B C24B C25B 3.5(6) . . . . ?
C1B C23B C24B C29B -177.0(3) . . . . ?
C1B C23B C30B C31B 83.8(5) . . . . ?
C1B C23B C30B C35B -91.2(4) . . . . ?
C2B C1B C23B O2B 168.9(4) . . . . ?
C2B C1B C23B C24B -67.2(5) . . . . ?
C2B C1B C23B C30B 54.0(5) . . . . ?
C2B C3B C4B C5B -2.6(6) . . . . ?
C02O C21B C22B C18B 0.4(6) . . . . ?
C3B C4B C5B N2B -0.2(6) . . . . ?
C3B C4B C5B C6B 179.5(4) . . . . ?
C03C C43B C45B C46B -1.7(8) . . . . ?
C4B C5B C6B N1B 172.4(4) . . . . ?
C4B C5B C6B C7B -9.0(6) . . . . ?
C5B N2B C1B C2B -5.0(6) . . . . ?
C5B N2B C1B C23B 170.3(3) . . . . ?
C5B C6B C7B C8B 178.8(4) . . . . ?
C6B N1B C10B C9B -1.1(5) . . . . ?
C6B N1B C10B C11B 177.5(3) . . . . ?
C6B C7B C8B C9B -0.8(6) . . . . ?
C7B C8B C9B C10B 3.3(6) . . . . ?
C8B C9B C10B N1B -2.4(6) . . . . ?
C8B C9B C10B C11B 179.3(4) . . . . ?
C9B C10B C11B O1B 159.6(4) . . . . ?
C9B C10B C11B C12B 45.9(5) . . . . ?
C9B C10B C11B C18B -76.1(5) . . . . ?
C10B N1B C6B C5B -177.6(3) . . . . ?
C10B N1B C6B C7B 3.7(5) . . . . ?
C10B C11B C12B C13B -103.8(4) . . . . ?
C10B C11B C12B C17B 70.3(4) . . . . ?
C10B C11B C18B C19B 11.6(5) . . . . ?
C10B C11B C18B C22B -171.0(3) . . . . ?
C11B C12B C13B C14B 174.5(4) . . . . ?
C11B C12B C17B C16B -175.6(4) . . . . ?
C11B C18B C19B C20B 177.0(4) . . . . ?
C11B C18B C22B C21B -177.1(3) . . . . ?
C12B C11B C18B C19B -107.8(4) . . . . ?
C12B C11B C18B C22B 69.5(4) . . . . ?
C12B C13B C14B C15B 1.4(7) . . . . ?
C13B C12B C17B C16B -1.3(6) . . . . ?
C13B C14B C15B C16B -2.2(7) . . . . ?
C14B C15B C16B C17B 1.2(7) . . . . ?
C15B C16B C17B C12B 0.6(7) . . . . ?
C17B C12B C13B C14B 0.3(6) . . . . ?
C18B C11B C12B C13B 18.7(5) . . . . ?
C18B C11B C12B C17B -167.2(3) . . . . ?
C18B C19B C20B C02O -0.4(7) . . . . ?
C19B C18B C22B C21B 0.3(6) . . . . ?
C20B C02O C21B C22B -1.2(7) . . . . ?
C21B C02O C20B C19B 1.2(7) . . . . ?
C22B C18B C19B C20B -0.3(6) . . . . ?
C23B C1B C2B C3B -172.5(4) . . . . ?
C23B C24B C25B C26B 175.7(5) . . . . ?
C23B C24B C29B C28B -177.6(4) . . . . ?
C23B C30B C31B C32B -173.4(4) . . . . ?
C23B C30B C35B C34B 173.6(4) . . . . ?
C24B C23B C30B C31B -152.4(4) . . . . ?
C24B C23B C30B C35B 32.7(5) . . . . ?
C24B C25B C26B C27B 2.5(10) . . . . ?
C25B C24B C29B C28B 2.0(7) . . . . ?
C25B C26B C27B C28B 0.7(10) . . . . ?
C26B C27B C28B C29B -2.6(9) . . . . ?
C27B C28B C29B C24B 1.2(8) . . . . ?
C29B C24B C25B C26B -3.8(8) . . . . ?
C30B C23B C24B C25B -114.9(5) . . . . ?
C30B C23B C24B C29B 64.6(5) . . . . ?
C30B C31B C32B C33B 0.0(8) . . . . ?
C31B C30B C35B C34B -1.4(6) . . . . ?
C31B C32B C33B C34B -2.0(9) . . . . ?
C32B C33B C34B C35B 2.2(8) . . . . ?
C33B C34B C35B C30B -0.5(7) . . . . ?
C35B C30B C31B C32B 1.6(7) . . . . ?
C36B N3B C40B C39B 2.0(5) . . . . ?
C36B C37B C38B C39B 0.4(7) . . . . ?
C36B C37B C38B C41B -178.0(5) . . . . ?
C37B C38B C39B C40B -1.0(7) . . . . ?
C38B C39B C40B N3B -0.2(6) . . . . ?
C40B N3B C36B C37B -2.6(6) . . . . ?
C41B C38B C39B C40B 177.5(5) . . . . ?
C42B N4B C46B C45B 3.6(7) . . . . ?
C42B C03C C43B C44B 179.8(5) . . . . ?
C42B C03C C43B C45B 1.9(8) . . . . ?
C43B C03C C42B N4B 0.7(9) . . . . ?
C43B C45B C46B N4B -1.1(8) . . . . ?
C44B C43B C45B C46B -179.6(5) . . . . ?
C46B N4B C42B C03C -3.4(7) . . . . ?
C47B C48B C49B C50B -172.1(8) . . . . ?
C47B C48B C53B C52B 164.8(8) . . . . ?
C48B C49B C50B C51B 1.0(11) . . . . ?
C49B C48B C53B C52B -9.1(10) . . . . ?
C49B C50B C51B C52B 2.8(12) . . . . ?
C50B C51B C52B Cl1B -177.9(6) . . . . ?
C50B C51B C52B C53B -10.4(13) . . . . ?
C51B C52B C53B C48B 13.8(12) . . . . ?
C53B C48B C49B C50B 2.0(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 219 electrons were 
found in a volume of 862Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3H6O], 0.75[C3H6O] per Unit Cell 
which account for 224 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 0.000 0.000 0.000 564.5 132.2 '4 acetone'
2 -0.725 0.500 0.500 297.6 87.2 '3 acetone'

_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
;
_vrf_PLAT230_220721-ru1          
;
PROBLEM: Hirshfeld Test Diff for    O3B      --O4B      .       12.2 s.u.  
RESPONSE: This is due to the disorder of the peroxy acid group. 
;
