# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2168492'
loop_
_audit_author_name
_audit_author_address
'Maya Kumari'
;IIT Bombay
India
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H37 O14 Ru2'
_chemical_formula_sum            'C40 H37 O14 Ru2'
_chemical_formula_weight         943.83
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1135(5)
_cell_length_b                   13.4028(6)
_cell_length_c                   14.5460(8)
_cell_angle_alpha                86.133(4)
_cell_angle_beta                 83.120(4)
_cell_angle_gamma                78.119(4)
_cell_volume                     2292.16(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17776
_cell_measurement_temperature    100.5(7)
_cell_measurement_theta_max      27.3610
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100536
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.5(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    3.00   6.61  -9.84 -31.50    --   360
  2  ω    -65.46  -0.46   1.00    3.00    --  -19.34  94.56 145.16   65
  3  ω    -60.89   0.11   1.00    3.00    --  -14.77  94.56 -34.84   61
  4  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 -51.92  116
  5  ω    -65.46  -0.46   1.00    3.00    --  -19.34  94.56   1.16   65
  6  φ    -10.27 349.73   1.00    3.00  81.02  -9.84  31.50    --   360
  7  ω    -65.46  -0.46   1.00    3.00    --  -19.34  94.56  73.16   65
  8  φ   -339.92  20.08   1.00    3.00  15.81  -9.84 -59.25    --   360
  9  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 164.08  116
 10  ω    -51.04  -0.04   1.00    3.00    --   -4.92  94.56 -34.84   51
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145590000
_diffrn_orient_matrix_UB_12      0.0403848000
_diffrn_orient_matrix_UB_13      -0.0299631000
_diffrn_orient_matrix_UB_21      -0.0543832000
_diffrn_orient_matrix_UB_22      0.0303765000
_diffrn_orient_matrix_UB_23      0.0123570000
_diffrn_orient_matrix_UB_31      0.0212964000
_diffrn_orient_matrix_UB_32      0.0194089000
_diffrn_orient_matrix_UB_33      0.0369674000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6479
_reflns_number_total             8069
_reflns_odcompleteness_completeness 79.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.80
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.590
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.1037
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.2976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C17(H17), C8(H8), C18(H18), C10(H10), C9(H9), C20(H20), C19(H19),
 C38(H38), C23(H23), C28(H28)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C016(H01A,H01B,H01C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C32(H32A,H32B,H32C), C26(H26A,H26B,H26C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.94717(5) 0.81065(4) 0.71769(4) 0.0328(3) Uani 1 1 d . . . . .
Ru1 Ru 0.49492(5) 0.66882(4) 0.71891(4) 0.0325(3) Uani 1 1 d . . . . .
O5 O 0.8300(4) 0.7947(3) 0.6353(3) 0.0292(10) Uani 1 1 d . . . . .
O2 O 0.6341(4) 0.6927(3) 0.6351(3) 0.0320(11) Uani 1 1 d . . . . .
O1 O 0.4201(4) 0.7734(4) 0.6244(4) 0.0368(12) Uani 1 1 d . . . . .
O4 O 1.0454(4) 0.7142(4) 0.6248(4) 0.0376(12) Uani 1 1 d . . . . .
O3 O 0.7260(4) 0.8689(4) 0.3545(4) 0.0454(13) Uani 1 1 d . . . . .
O6 O 0.8121(4) 0.6431(4) 0.3559(4) 0.0424(13) Uani 1 1 d . . . . .
O9 O 0.5752(4) 0.5647(4) 0.8048(4) 0.0435(13) Uani 1 1 d . . . . .
O14 O 0.9731(4) 0.9314(4) 0.6364(4) 0.0397(12) Uani 1 1 d . . . . .
O8 O 0.3476(5) 0.6532(4) 0.7904(4) 0.0470(14) Uani 1 1 d . . . . .
O12 O 0.8451(4) 0.9081(4) 0.8013(4) 0.0408(12) Uani 1 1 d . . . . .
O7 O 0.4925(4) 0.5547(4) 0.6384(4) 0.0396(12) Uani 1 1 d . . . . .
O10 O 0.4990(5) 0.7840(4) 0.7955(4) 0.0480(14) Uani 1 1 d . . . . .
O11 O 0.9225(5) 0.6897(4) 0.7979(4) 0.0467(14) Uani 1 1 d . . . . .
O13 O 1.0725(5) 0.8197(4) 0.7906(4) 0.0507(15) Uani 1 1 d . . . . .
C2 C 0.6128(5) 0.7538(5) 0.5656(5) 0.0272(14) Uani 1 1 d . . . . .
C4 C 0.6563(6) 0.8468(5) 0.4185(5) 0.0315(15) Uani 1 1 d . . . . .
C25 C 0.3368(6) 0.9157(5) 0.4838(6) 0.0370(17) Uani 1 1 d . . . . .
H25 H 0.281663 0.897989 0.530696 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8711(6) 0.7395(5) 0.5649(5) 0.0287(15) Uani 1 1 d . . . . .
C13 C 0.8111(5) 0.7251(5) 0.4944(5) 0.0281(14) Uani 1 1 d . . . . .
C14 C 0.8657(6) 0.6595(5) 0.4178(5) 0.0327(16) Uani 1 1 d . . . . .
C6 C 0.4519(6) 0.8714(5) 0.4859(5) 0.0331(16) Uani 1 1 d . . . . .
C3 C 0.6909(5) 0.7751(5) 0.4941(5) 0.0307(15) Uani 1 1 d . . . . .
C5 C 0.5345(6) 0.8956(5) 0.4152(5) 0.0329(16) Uani 1 1 d . . . . .
C16 C 1.0501(6) 0.6293(5) 0.4858(5) 0.0350(17) Uani 1 1 d . . . . .
C11 C 0.9939(6) 0.6923(5) 0.5607(5) 0.0331(16) Uani 1 1 d . . . . .
C17 C 1.1675(6) 0.5852(5) 0.4825(6) 0.0373(17) Uani 1 1 d . . . . .
H17 H 1.211002 0.599291 0.528517 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9893(6) 0.6121(5) 0.4183(5) 0.0306(15) Uani 1 1 d . . . . .
C1 C 0.4915(6) 0.8010(5) 0.5606(5) 0.0304(15) Uani 1 1 d . . . . .
C8 C 0.3043(7) 0.9854(6) 0.4126(6) 0.0423(19) Uani 1 1 d . . . . .
H8 H 0.226430 1.015292 0.410141 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2178(7) 0.5220(6) 0.4121(6) 0.048(2) Uani 1 1 d . . . . .
H18 H 1.295896 0.491149 0.410632 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5002(7) 0.9657(5) 0.3458(6) 0.0402(18) Uani 1 1 d . . . . .
H10 H 0.554765 0.982986 0.298222 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3860(7) 1.0118(6) 0.3444(6) 0.0437(19) Uani 1 1 d . . . . .
H9 H 0.363748 1.061371 0.296793 0.052 Uiso 1 1 calc R U . . .
C20 C 1.0411(6) 0.5475(6) 0.3457(6) 0.0397(17) Uani 1 1 d . . . . .
H20 H 0.998012 0.534629 0.298923 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1562(7) 0.5027(6) 0.3434(7) 0.052(2) Uani 1 1 d . . . . .
H19 H 1.191995 0.459245 0.294992 0.062 Uiso 1 1 calc R U . . .
C24 C 0.3060(7) 0.5752(7) 0.7876(6) 0.049(2) Uani 1 1 d . . . . .
C39 C 1.0232(9) 0.9972(7) 0.6557(7) 0.059(2) Uani 1 1 d . . . . .
C40 C 1.0128(9) 1.0942(7) 0.5986(7) 0.065(3) Uani 1 1 d . . . . .
H40A H 1.049838 1.080365 0.535819 0.097 Uiso 1 1 calc R U . . .
H40B H 1.049303 1.141690 0.626589 0.097 Uiso 1 1 calc R U . . .
H40C H 0.932363 1.124508 0.595766 0.097 Uiso 1 1 calc R U . . .
C016 C 0.1939(7) 0.5799(8) 0.8522(7) 0.062(3) Uani 1 1 d . . . . .
H01A H 0.201061 0.608102 0.911174 0.093 Uiso 1 1 calc R U . . .
H01B H 0.178267 0.510988 0.863746 0.093 Uiso 1 1 calc R U . . .
H01C H 0.131475 0.623553 0.822716 0.093 Uiso 1 1 calc R U . . .
C36 C 1.1181(7) 0.8973(8) 0.7875(7) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.5867(8) 0.5826(8) 0.8857(7) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.4350(8) 0.4846(7) 0.6598(6) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.5223(8) 0.7732(8) 0.8794(6) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.8128(8) 0.8866(8) 0.8808(7) 0.061(2) Uani 1 1 d . . . . .
C38 C 1.0967(8) 0.9835(8) 0.7285(7) 0.058(2) Uani 1 1 d . . . . .
H38 H 1.133497 1.037866 0.736784 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4649(10) 0.3946(7) 0.6016(8) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.498752 0.334726 0.638623 0.110 Uiso 1 1 calc R U . . .
H21B H 0.519556 0.407294 0.548975 0.110 Uiso 1 1 calc R U . . .
H21C H 0.396373 0.382077 0.578691 0.110 Uiso 1 1 calc R U . . .
C23 C 0.3457(8) 0.4926(7) 0.7302(7) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.307922 0.436669 0.740423 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8802(10) 0.6928(8) 0.8796(8) 0.069(3) Uani 1 1 d . . . . .
C28 C 0.5608(9) 0.6761(8) 0.9247(7) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.569282 0.676487 0.988753 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5078(10) 0.8705(10) 0.9296(8) 0.082(4) Uani 1 1 d . . . . .
H30A H 0.579028 0.895569 0.920361 0.122 Uiso 1 1 calc R U . . .
H30B H 0.487689 0.857330 0.995924 0.122 Uiso 1 1 calc R U . . .
H30C H 0.447344 0.921941 0.905078 0.122 Uiso 1 1 calc R U . . .
C37 C 1.2068(9) 0.8895(9) 0.8544(9) 0.079(3) Uani 1 1 d . . . . .
H37A H 1.169093 0.900453 0.917422 0.119 Uiso 1 1 calc R U . . .
H37B H 1.252651 0.941475 0.836760 0.119 Uiso 1 1 calc R U . . .
H37C H 1.255929 0.821592 0.852239 0.119 Uiso 1 1 calc R U . . .
C32 C 0.8831(12) 0.5951(9) 0.9360(9) 0.093(4) Uani 1 1 d . . . . .
H32A H 0.909932 0.537376 0.895679 0.139 Uiso 1 1 calc R U . . .
H32B H 0.806669 0.592445 0.965634 0.139 Uiso 1 1 calc R U . . .
H32C H 0.934640 0.591435 0.983725 0.139 Uiso 1 1 calc R U . . .
C33 C 0.8309(11) 0.7848(10) 0.9212(8) 0.087(4) Uani 1 1 d . . . . .
H33A H 0.875271 0.786952 0.973696 0.105 Uiso 1 1 calc R U . . .
H33B H 0.754945 0.775450 0.949463 0.105 Uiso 1 1 calc R U . . .
C26 C 0.6349(11) 0.4847(10) 0.9429(8) 0.086(4) Uani 1 1 d . . . . .
H26A H 0.572055 0.456587 0.976186 0.128 Uiso 1 1 calc R U . . .
H26B H 0.681969 0.501578 0.987607 0.128 Uiso 1 1 calc R U . . .
H26C H 0.681066 0.434071 0.901153 0.128 Uiso 1 1 calc R U . . .
C35 C 0.7554(12) 0.9795(11) 0.9345(9) 0.100(5) Uani 1 1 d . . . . .
H35A H 0.810576 1.000994 0.969006 0.150 Uiso 1 1 calc R U . . .
H35B H 0.692914 0.962624 0.978025 0.150 Uiso 1 1 calc R U . . .
H35C H 0.725511 1.035072 0.891372 0.150 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 O5 2.016(4) . ?
Ru2 O4 2.032(5) . ?
Ru2 O14 1.995(5) . ?
Ru2 O12 1.975(5) . ?
Ru2 O11 1.984(5) . ?
Ru2 O13 1.981(5) . ?
Ru1 O2 2.027(5) . ?
Ru1 O1 2.048(5) . ?
Ru1 O9 1.988(5) . ?
Ru1 O8 1.998(5) . ?
Ru1 O7 1.996(5) . ?
Ru1 O10 1.976(5) . ?
O5 C12 1.293(8) . ?
O2 C2 1.274(8) . ?
O1 C1 1.280(9) . ?
O4 C11 1.264(9) . ?
O3 C4 1.243(9) . ?
O6 C14 1.227(9) . ?
O9 C27 1.246(11) . ?
O14 C39 1.233(10) . ?
O8 C24 1.255(10) . ?
O12 C34 1.212(11) . ?
O7 C22 1.282(10) . ?
O10 C29 1.278(10) . ?
O11 C31 1.236(12) . ?
O13 C36 1.270(10) . ?
C2 C3 1.376(10) . ?
C2 C1 1.483(9) . ?
C4 C3 1.453(10) . ?
C4 C5 1.490(10) . ?
C25 H25 0.9500 . ?
C25 C6 1.401(10) . ?
C25 C8 1.384(11) . ?
C12 C13 1.371(10) . ?
C12 C11 1.487(10) . ?
C13 C14 1.472(10) . ?
C13 C3 1.474(9) . ?
C14 C15 1.502(10) . ?
C6 C5 1.417(10) . ?
C6 C1 1.449(10) . ?
C5 C10 1.373(11) . ?
C16 C11 1.440(11) . ?
C16 C17 1.420(10) . ?
C16 C15 1.353(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(11) . ?
C15 C20 1.414(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.396(11) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.398(11) . ?
C19 H19 0.9500 . ?
C24 C016 1.549(12) . ?
C24 C23 1.401(13) . ?
C39 C40 1.486(12) . ?
C39 C38 1.441(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C36 C38 1.392(14) . ?
C36 C37 1.517(14) . ?
C27 C28 1.372(14) . ?
C27 C26 1.552(14) . ?
C22 C21 1.479(12) . ?
C22 C23 1.390(13) . ?
C29 C28 1.433(14) . ?
C29 C30 1.505(14) . ?
C34 C33 1.432(15) . ?
C34 C35 1.513(15) . ?
C38 H38 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 0.9500 . ?
C31 C32 1.494(14) . ?
C31 C33 1.399(16) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O5 Ru2 O4 79.97(18) . . ?
O14 Ru2 O5 87.4(2) . . ?
O14 Ru2 O4 91.0(2) . . ?
O12 Ru2 O5 96.65(19) . . ?
O12 Ru2 O4 176.14(19) . . ?
O12 Ru2 O14 87.0(2) . . ?
O12 Ru2 O11 93.6(2) . . ?
O12 Ru2 O13 88.3(2) . . ?
O11 Ru2 O5 92.6(2) . . ?
O11 Ru2 O4 88.5(2) . . ?
O11 Ru2 O14 179.5(2) . . ?
O13 Ru2 O5 175.0(2) . . ?
O13 Ru2 O4 95.1(2) . . ?
O13 Ru2 O14 92.0(2) . . ?
O13 Ru2 O11 88.0(2) . . ?
O2 Ru1 O1 79.83(19) . . ?
O9 Ru1 O2 97.1(2) . . ?
O9 Ru1 O1 176.6(2) . . ?
O9 Ru1 O8 89.0(2) . . ?
O9 Ru1 O7 87.3(2) . . ?
O8 Ru1 O2 173.6(2) . . ?
O8 Ru1 O1 94.0(2) . . ?
O7 Ru1 O2 86.8(2) . . ?
O7 Ru1 O1 90.9(2) . . ?
O7 Ru1 O8 91.8(2) . . ?
O10 Ru1 O2 91.8(2) . . ?
O10 Ru1 O1 87.9(2) . . ?
O10 Ru1 O9 93.7(2) . . ?
O10 Ru1 O8 89.5(2) . . ?
O10 Ru1 O7 178.4(2) . . ?
C12 O5 Ru2 113.8(4) . . ?
C2 O2 Ru1 114.5(4) . . ?
C1 O1 Ru1 113.1(4) . . ?
C11 O4 Ru2 114.5(4) . . ?
C27 O9 Ru1 122.9(6) . . ?
C39 O14 Ru2 125.5(6) . . ?
C24 O8 Ru1 122.7(6) . . ?
C34 O12 Ru2 123.8(6) . . ?
C22 O7 Ru1 124.7(6) . . ?
C29 O10 Ru1 123.7(6) . . ?
C31 O11 Ru2 124.8(6) . . ?
C36 O13 Ru2 123.6(6) . . ?
O2 C2 C3 125.8(6) . . ?
O2 C2 C1 115.8(6) . . ?
C3 C2 C1 118.3(6) . . ?
O3 C4 C3 121.7(6) . . ?
O3 C4 C5 117.9(6) . . ?
C3 C4 C5 120.4(6) . . ?
C6 C25 H25 120.3 . . ?
C8 C25 H25 120.3 . . ?
C8 C25 C6 119.4(7) . . ?
O5 C12 C13 124.9(6) . . ?
O5 C12 C11 115.9(6) . . ?
C13 C12 C11 119.1(6) . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 C3 120.5(6) . . ?
C14 C13 C3 118.9(6) . . ?
O6 C14 C13 121.4(6) . . ?
O6 C14 C15 120.8(6) . . ?
C13 C14 C15 117.8(6) . . ?
C25 C6 C5 120.7(7) . . ?
C25 C6 C1 121.9(7) . . ?
C5 C6 C1 117.4(6) . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 C13 119.6(6) . . ?
C4 C3 C13 119.6(6) . . ?
C6 C5 C4 119.8(6) . . ?
C10 C5 C4 121.5(7) . . ?
C10 C5 C6 118.7(7) . . ?
C17 C16 C11 120.7(7) . . ?
C15 C16 C11 119.1(6) . . ?
C15 C16 C17 120.2(7) . . ?
O4 C11 C12 115.7(7) . . ?
O4 C11 C16 122.8(6) . . ?
C16 C11 C12 121.5(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 C20 120.4(7) . . ?
C20 C15 C14 117.8(6) . . ?
O1 C1 C2 116.7(6) . . ?
O1 C1 C6 120.0(6) . . ?
C6 C1 C2 123.2(6) . . ?
C25 C8 H8 120.0 . . ?
C25 C8 C9 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C5 C10 H10 119.6 . . ?
C5 C10 C9 120.8(8) . . ?
C9 C10 H10 119.6 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.3(8) . . ?
C19 C20 H20 120.3 . . ?
C18 C19 C20 119.7(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O8 C24 C016 112.6(8) . . ?
O8 C24 C23 127.5(8) . . ?
C23 C24 C016 119.7(8) . . ?
O14 C39 C40 118.9(9) . . ?
O14 C39 C38 123.5(9) . . ?
C38 C39 C40 117.5(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C016 H01A 109.5 . . ?
C24 C016 H01B 109.5 . . ?
C24 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
O13 C36 C38 126.6(8) . . ?
O13 C36 C37 114.1(9) . . ?
C38 C36 C37 119.3(9) . . ?
O9 C27 C28 126.6(9) . . ?
O9 C27 C26 112.6(9) . . ?
C28 C27 C26 120.8(9) . . ?
O7 C22 C21 116.0(9) . . ?
O7 C22 C23 123.3(8) . . ?
C23 C22 C21 120.6(8) . . ?
O10 C29 C28 123.5(8) . . ?
O10 C29 C30 115.7(9) . . ?
C28 C29 C30 120.8(9) . . ?
O12 C34 C33 124.0(10) . . ?
O12 C34 C35 112.6(10) . . ?
C33 C34 C35 123.3(10) . . ?
C39 C38 H38 117.3 . . ?
C36 C38 C39 125.4(8) . . ?
C36 C38 H38 117.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 H23 116.9 . . ?
C22 C23 C24 126.2(8) . . ?
C22 C23 H23 116.9 . . ?
O11 C31 C32 119.0(11) . . ?
O11 C31 C33 122.1(9) . . ?
C33 C31 C32 118.9(11) . . ?
C27 C28 C29 127.1(9) . . ?
C27 C28 H28 116.4 . . ?
C29 C28 H28 116.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 105.0 . . ?
C34 C33 H33B 105.0 . . ?
C31 C33 C34 129.2(11) . . ?
C31 C33 H33A 105.0 . . ?
C31 C33 H33B 105.0 . . ?
H33A C33 H33B 105.8 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru2 O5 C12 C13 -173.7(5) . . . . ?
Ru2 O5 C12 C11 4.1(7) . . . . ?
Ru2 O4 C11 C12 -0.7(7) . . . . ?
Ru2 O4 C11 C16 176.8(5) . . . . ?
Ru2 O14 C39 C40 -165.9(7) . . . . ?
Ru2 O14 C39 C38 17.3(13) . . . . ?
Ru2 O12 C34 C33 -9.0(14) . . . . ?
Ru2 O12 C34 C35 168.5(7) . . . . ?
Ru2 O11 C31 C32 -170.6(8) . . . . ?
Ru2 O11 C31 C33 8.7(16) . . . . ?
Ru2 O13 C36 C38 -6.1(13) . . . . ?
Ru2 O13 C36 C37 176.0(6) . . . . ?
Ru1 O2 C2 C3 -173.4(5) . . . . ?
Ru1 O2 C2 C1 3.2(7) . . . . ?
Ru1 O1 C1 C2 0.1(7) . . . . ?
Ru1 O1 C1 C6 177.3(5) . . . . ?
Ru1 O9 C27 C28 -8.8(13) . . . . ?
Ru1 O9 C27 C26 170.7(6) . . . . ?
Ru1 O8 C24 C016 177.6(5) . . . . ?
Ru1 O8 C24 C23 -6.6(12) . . . . ?
Ru1 O7 C22 C21 -166.1(7) . . . . ?
Ru1 O7 C22 C23 16.9(12) . . . . ?
Ru1 O10 C29 C28 7.5(13) . . . . ?
Ru1 O10 C29 C30 -173.1(6) . . . . ?
O5 C12 C13 C14 -179.2(6) . . . . ?
O5 C12 C13 C3 0.9(10) . . . . ?
O5 C12 C11 O4 -2.4(8) . . . . ?
O5 C12 C11 C16 -179.9(6) . . . . ?
O2 C2 C3 C4 -179.7(6) . . . . ?
O2 C2 C3 C13 -0.1(10) . . . . ?
O2 C2 C1 O1 -2.3(9) . . . . ?
O2 C2 C1 C6 -179.4(6) . . . . ?
O3 C4 C3 C2 178.2(6) . . . . ?
O3 C4 C3 C13 -1.5(10) . . . . ?
O3 C4 C5 C6 179.0(6) . . . . ?
O3 C4 C5 C10 -2.3(10) . . . . ?
O6 C14 C15 C16 179.8(6) . . . . ?
O6 C14 C15 C20 -0.6(10) . . . . ?
O9 C27 C28 C29 -4.5(17) . . . . ?
O14 C39 C38 C36 -2.0(16) . . . . ?
O8 C24 C23 C22 -5.2(15) . . . . ?
O12 C34 C33 C31 -4(2) . . . . ?
O7 C22 C23 C24 -0.5(15) . . . . ?
O10 C29 C28 C27 5.2(16) . . . . ?
O11 C31 C33 C34 4(2) . . . . ?
O13 C36 C38 C39 -4.1(16) . . . . ?
C4 C5 C10 C9 -179.1(6) . . . . ?
C25 C6 C5 C4 -179.4(6) . . . . ?
C25 C6 C5 C10 1.9(10) . . . . ?
C25 C6 C1 O1 3.8(10) . . . . ?
C25 C6 C1 C2 -179.2(6) . . . . ?
C25 C8 C9 C10 2.1(11) . . . . ?
C12 C13 C14 O6 177.5(6) . . . . ?
C12 C13 C14 C15 -1.8(9) . . . . ?
C12 C13 C3 C2 -61.0(8) . . . . ?
C12 C13 C3 C4 118.6(7) . . . . ?
C13 C12 C11 O4 175.6(6) . . . . ?
C13 C12 C11 C16 -1.9(9) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C13 C14 C15 C20 178.8(6) . . . . ?
C14 C13 C3 C2 119.1(7) . . . . ?
C14 C13 C3 C4 -61.3(8) . . . . ?
C14 C15 C20 C19 179.4(6) . . . . ?
C6 C25 C8 C9 -0.7(11) . . . . ?
C6 C5 C10 C9 -0.5(10) . . . . ?
C3 C2 C1 O1 174.6(6) . . . . ?
C3 C2 C1 C6 -2.5(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C10 178.2(6) . . . . ?
C3 C13 C14 O6 -2.5(10) . . . . ?
C3 C13 C14 C15 178.1(6) . . . . ?
C5 C4 C3 C2 -2.4(10) . . . . ?
C5 C4 C3 C13 178.0(6) . . . . ?
C5 C6 C1 O1 -177.3(6) . . . . ?
C5 C6 C1 C2 -0.3(9) . . . . ?
C5 C10 C9 C8 -1.5(11) . . . . ?
C16 C17 C18 C19 1.5(11) . . . . ?
C16 C15 C20 C19 -1.0(10) . . . . ?
C11 C12 C13 C14 3.1(9) . . . . ?
C11 C12 C13 C3 -176.9(6) . . . . ?
C11 C16 C17 C18 177.3(6) . . . . ?
C11 C16 C15 C14 1.9(10) . . . . ?
C11 C16 C15 C20 -177.6(6) . . . . ?
C17 C16 C11 O4 2.3(10) . . . . ?
C17 C16 C11 C12 179.6(6) . . . . ?
C17 C16 C15 C14 -178.3(6) . . . . ?
C17 C16 C15 C20 2.1(10) . . . . ?
C17 C18 C19 C20 -0.4(12) . . . . ?
C15 C16 C11 O4 -178.0(6) . . . . ?
C15 C16 C11 C12 -0.6(9) . . . . ?
C15 C16 C17 C18 -2.4(10) . . . . ?
C15 C20 C19 C18 0.1(11) . . . . ?
C1 C2 C3 C4 3.7(9) . . . . ?
C1 C2 C3 C13 -176.7(6) . . . . ?
C1 C6 C5 C4 1.6(9) . . . . ?
C1 C6 C5 C10 -177.0(6) . . . . ?
C8 C25 C6 C5 -1.4(10) . . . . ?
C8 C25 C6 C1 177.5(6) . . . . ?
C40 C39 C38 C36 -178.9(10) . . . . ?
C016 C24 C23 C22 170.3(9) . . . . ?
C21 C22 C23 C24 -177.3(9) . . . . ?
C30 C29 C28 C27 -174.1(10) . . . . ?
C37 C36 C38 C39 173.8(9) . . . . ?
C32 C31 C33 C34 -176.4(12) . . . . ?
C26 C27 C28 C29 176.1(10) . . . . ?
C35 C34 C33 C31 178.6(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.465 0.000 0.000 566.3 142.1 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.061
_oxdiff_exptl_absorpt_empirical_full_min 0.355
####################################################################### 
# 
# 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_[1](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2168491'
loop_
_audit_author_name
_audit_author_address
'Maya Kumari'
;IIT Bombay
India
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H40 N8 O6 Ru2, 2(Cl O4)'
_chemical_formula_sum            'C60 H40 Cl2 N8 O14 Ru2'
_chemical_formula_weight         1370.04
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9906(7)
_cell_length_b                   20.0361(9)
_cell_length_c                   14.8190(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5638.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1420
_cell_measurement_theta_min      2.0150
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36529
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     39.35 187.85   0.50   16.00  81.90  -8.96  31.50    --   297
  2  ω    -31.91  81.59   0.50   16.00    --   -9.01  49.32 -46.88  227
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0414678000
_diffrn_orient_matrix_UB_12      -0.0033334000
_diffrn_orient_matrix_UB_13      0.0174411000
_diffrn_orient_matrix_UB_21      -0.0020174000
_diffrn_orient_matrix_UB_22      -0.0361356000
_diffrn_orient_matrix_UB_23      -0.0088945000
_diffrn_orient_matrix_UB_31      0.0238307000
_diffrn_orient_matrix_UB_32      -0.0089576000
_diffrn_orient_matrix_UB_33      0.0294574000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3696
_reflns_number_total             4969
_reflns_odcompleteness_completeness 84.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.27
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+45.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C3(H3), C11(H11), C2(H2), C29(H29), C14(H14), C28(H28),
 C1(H1), C12(H12), C10(H10), C13(H13), C17(H17), C20(H20), C4(H4), C9(H9),
 C7(H7), C19(H19), C18(H18), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.67315(3) 0.27669(3) 0.61142(4) 0.0377(2) Uani 1 1 d . . . . .
O2 O 0.6010(3) 0.3210(3) 0.6969(3) 0.0365(13) Uani 1 1 d . . . . .
O3 O 0.4025(3) 0.4596(3) 0.6881(4) 0.0380(13) Uani 1 1 d . . . . .
O1 O 0.6059(3) 0.3244(3) 0.5217(3) 0.0382(13) Uani 1 1 d . . . . .
C23 C 0.4497(4) 0.4275(3) 0.6514(5) 0.0261(15) Uani 1 1 d . . . . .
N2 N 0.7358(3) 0.3585(4) 0.6061(5) 0.0440(17) Uani 1 1 d . . . . .
N3 N 0.6166(3) 0.1919(4) 0.6171(5) 0.0457(18) Uani 1 1 d . . . . .
C22 C 0.5017(3) 0.3906(3) 0.7005(4) 0.0218(15) Uani 1 1 d . . . . .
N1 N 0.7450(3) 0.2461(4) 0.5212(4) 0.0382(16) Uani 1 1 d . . . . .
N4 N 0.7272(3) 0.2254(4) 0.7058(5) 0.0422(17) Uani 1 1 d . . . . .
C25 C 0.5039(4) 0.3908(4) 0.5054(5) 0.0297(16) Uani 1 1 d . . . . .
C21 C 0.5527(4) 0.3552(4) 0.6576(5) 0.0288(16) Uani 1 1 d . . . . .
C24 C 0.4523(4) 0.4265(4) 0.5497(5) 0.0313(17) Uani 1 1 d . . . . .
C26 C 0.5560(4) 0.3558(4) 0.5574(5) 0.0328(17) Uani 1 1 d . . . . .
C27 C 0.5047(4) 0.3895(5) 0.4116(5) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.539906 0.366002 0.381666 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4019(4) 0.4608(4) 0.4999(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.366758 0.484591 0.529410 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8495(5) 0.2160(5) 0.3981(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.884229 0.205659 0.356125 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7857(5) 0.2461(4) 0.7469(6) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.803260 0.288146 0.732881 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8003(5) 0.1707(5) 0.4200(6) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.801183 0.128550 0.393866 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7874(5) 0.3569(5) 0.5424(6) 0.052(2) Uani 1 1 d . . . . .
C29 C 0.4039(5) 0.4596(5) 0.4072(6) 0.049(2) Uani 1 1 d . . . . .
H29 H 0.371199 0.484026 0.374189 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7396(6) 0.1244(5) 0.7902(7) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.722767 0.082072 0.804128 0.073 Uiso 1 1 calc R U . . .
C5 C 0.7944(5) 0.2911(5) 0.4981(6) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.6381(5) 0.1463(5) 0.6811(7) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.4544(5) 0.4222(5) 0.3627(6) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.454079 0.419422 0.300093 0.064 Uiso 1 1 calc R U . . .
C1 C 0.7485(5) 0.1869(5) 0.4815(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.714667 0.154976 0.495619 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8212(5) 0.2082(6) 0.8088(7) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.861184 0.225145 0.836766 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7026(5) 0.1651(5) 0.7275(6) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.7260(5) 0.4150(5) 0.6523(7) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.692736 0.415842 0.698417 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7986(5) 0.1470(6) 0.8293(7) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.823277 0.120539 0.869907 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6010(6) 0.0877(5) 0.6976(8) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.614638 0.058750 0.743407 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5613(5) 0.1764(5) 0.5690(8) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.546607 0.206185 0.524669 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8479(5) 0.2774(5) 0.4381(6) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.882094 0.309170 0.425114 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7640(6) 0.4726(6) 0.6334(8) 0.075(3) Uani 1 1 d . . . . .
H9 H 0.756230 0.511574 0.666078 0.090 Uiso 1 1 calc R U . . .
C7 C 0.8266(5) 0.4137(5) 0.5201(9) 0.073(3) Uani 1 1 d . . . . .
H7 H 0.860949 0.411997 0.475429 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5226(5) 0.1168(6) 0.5808(9) 0.080(4) Uani 1 1 d . . . . .
H19 H 0.483505 0.107381 0.545280 0.096 Uiso 1 1 calc R U . . .
C18 C 0.5444(6) 0.0742(6) 0.6452(9) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.519946 0.034450 0.653952 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8135(6) 0.4710(6) 0.5652(9) 0.082(4) Uani 1 1 d . . . . .
H8 H 0.837949 0.509619 0.550065 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6295(2) -0.06519(19) 0.8492(3) 0.1105(13) Uani 1 1 d . . . . .
O4 O 0.6992(6) -0.0356(6) 0.8567(9) 0.149(5) Uani 1 1 d . . . . .
O7 O 0.6017(11) -0.0679(9) 0.7571(11) 0.268(11) Uani 1 1 d . . . . .
O6 O 0.6253(7) -0.1307(5) 0.8797(11) 0.182(6) Uani 1 1 d . . . . .
O5 O 0.5873(8) -0.0237(8) 0.8971(13) 0.244(10) 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
Ru1 O2 2.067(5) . ?
Ru1 O1 2.077(5) . ?
Ru1 N2 2.027(7) . ?
Ru1 N3 2.012(8) . ?
Ru1 N1 2.007(6) . ?
Ru1 N4 2.016(7) . ?
O2 C21 1.284(8) . ?
O3 C23 1.231(8) . ?
O1 C26 1.254(8) . ?
C23 C22 1.433(9) . ?
C23 C24 1.507(10) . ?
N2 C6 1.361(11) . ?
N2 C10 1.338(11) . ?
N3 C16 1.377(11) . ?
N3 C20 1.308(11) . ?
C22 C22 1.468(13) 3_656 ?
C22 C21 1.358(9) . ?
N1 C5 1.346(11) . ?
N1 C1 1.325(11) . ?
N4 C11 1.334(11) . ?
N4 C15 1.335(11) . ?
C25 C24 1.381(10) . ?
C25 C26 1.437(10) . ?
C25 C27 1.391(10) . ?
C21 C26 1.487(10) . ?
C24 C30 1.389(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.375(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.341(14) . ?
C3 C4 1.366(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(12) . ?
C2 H2 0.9300 . ?
C2 C1 1.379(12) . ?
C6 C5 1.477(12) . ?
C6 C7 1.399(14) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.422(12) . ?
C14 C13 1.340(14) . ?
C5 C4 1.378(12) . ?
C16 C15 1.454(13) . ?
C16 C17 1.391(13) . ?
C28 H28 0.9300 . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.333(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.390(14) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.354(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.412(15) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.381(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.352(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.347(16) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
Cl1 O4 1.454(11) . ?
Cl1 O7 1.464(14) . ?
Cl1 O6 1.390(10) . ?
Cl1 O5 1.355(13) . ?

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
O2 Ru1 O1 77.69(18) . . ?
N2 Ru1 O2 93.8(2) . . ?
N2 Ru1 O1 87.9(2) . . ?
N3 Ru1 O2 89.1(2) . . ?
N3 Ru1 O1 95.0(3) . . ?
N3 Ru1 N2 176.3(3) . . ?
N3 Ru1 N4 79.2(3) . . ?
N1 Ru1 O2 172.2(3) . . ?
N1 Ru1 O1 97.6(2) . . ?
N1 Ru1 N2 79.7(3) . . ?
N1 Ru1 N3 97.6(3) . . ?
N1 Ru1 N4 87.7(3) . . ?
N4 Ru1 O2 97.5(2) . . ?
N4 Ru1 O1 172.6(2) . . ?
N4 Ru1 N2 98.0(3) . . ?
C21 O2 Ru1 115.1(4) . . ?
C26 O1 Ru1 115.1(5) . . ?
O3 C23 C22 123.1(7) . . ?
O3 C23 C24 118.2(6) . . ?
C22 C23 C24 118.6(6) . . ?
C6 N2 Ru1 115.5(6) . . ?
C10 N2 Ru1 125.6(6) . . ?
C10 N2 C6 118.4(8) . . ?
C16 N3 Ru1 115.5(6) . . ?
C20 N3 Ru1 127.3(7) . . ?
C20 N3 C16 117.1(9) . . ?
C23 C22 C22 118.5(6) . 3_656 ?
C21 C22 C23 121.5(6) . . ?
C21 C22 C22 119.9(6) . 3_656 ?
C5 N1 Ru1 116.0(6) . . ?
C1 N1 Ru1 127.1(6) . . ?
C1 N1 C5 116.9(7) . . ?
C11 N4 Ru1 125.7(6) . . ?
C11 N4 C15 117.5(8) . . ?
C15 N4 Ru1 116.8(6) . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 C27 119.5(7) . . ?
C27 C25 C26 121.3(7) . . ?
O2 C21 C22 125.1(6) . . ?
O2 C21 C26 115.3(6) . . ?
C22 C21 C26 119.6(6) . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 C30 119.5(7) . . ?
C30 C24 C23 120.2(7) . . ?
O1 C26 C25 122.6(7) . . ?
O1 C26 C21 116.7(7) . . ?
C25 C26 C21 120.7(6) . . ?
C25 C27 H27 119.6 . . ?
C28 C27 C25 120.9(8) . . ?
C28 C27 H27 119.6 . . ?
C24 C30 H30 119.9 . . ?
C29 C30 C24 120.2(8) . . ?
C29 C30 H30 119.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
N4 C11 H11 118.5 . . ?
N4 C11 C12 123.0(9) . . ?
C12 C11 H11 118.5 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.9(9) . . ?
C1 C2 H2 120.1 . . ?
N2 C6 C5 113.2(8) . . ?
N2 C6 C7 121.8(9) . . ?
C7 C6 C5 125.0(9) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.3(8) . . ?
C28 C29 H29 119.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(10) . . ?
N1 C5 C6 115.0(8) . . ?
N1 C5 C4 122.9(9) . . ?
C4 C5 C6 122.1(9) . . ?
N3 C16 C15 113.7(8) . . ?
N3 C16 C17 122.1(10) . . ?
C17 C16 C15 124.2(9) . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N1 C1 C2 122.6(10) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(10) . . ?
C13 C12 H12 119.9 . . ?
N4 C15 C14 120.2(9) . . ?
N4 C15 C16 114.6(8) . . ?
C14 C15 C16 125.2(9) . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C9 121.8(9) . . ?
C9 C10 H10 119.1 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.8(10) . . ?
C12 C13 H13 120.6 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.1(11) . . ?
C18 C17 H17 121.0 . . ?
N3 C20 H20 118.3 . . ?
N3 C20 C19 123.4(11) . . ?
C19 C20 H20 118.3 . . ?
C3 C4 C5 118.5(10) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(10) . . ?
C8 C9 H9 120.6 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(11) . . ?
C8 C7 H7 120.8 . . ?
C20 C19 H19 121.1 . . ?
C18 C19 C20 117.7(11) . . ?
C18 C19 H19 121.1 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(11) . . ?
C19 C18 H18 119.2 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.5(11) . . ?
C7 C8 H8 119.8 . . ?
O4 Cl1 O7 114.4(9) . . ?
O6 Cl1 O4 114.4(8) . . ?
O6 Cl1 O7 104.3(10) . . ?
O5 Cl1 O4 104.4(9) . . ?
O5 Cl1 O7 107.3(12) . . ?
O5 Cl1 O6 112.0(12) . . ?

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 O2 C21 C22 -177.3(6) . . . . ?
Ru1 O2 C21 C26 1.3(8) . . . . ?
Ru1 O1 C26 C25 -179.0(6) . . . . ?
Ru1 O1 C26 C21 0.8(9) . . . . ?
Ru1 N2 C6 C5 -8.6(10) . . . . ?
Ru1 N2 C6 C7 168.7(8) . . . . ?
Ru1 N2 C10 C9 -168.6(8) . . . . ?
Ru1 N3 C16 C15 -5.7(9) . . . . ?
Ru1 N3 C16 C17 175.0(7) . . . . ?
Ru1 N3 C20 C19 -176.7(8) . . . . ?
Ru1 N1 C5 C6 -0.7(9) . . . . ?
Ru1 N1 C5 C4 179.0(7) . . . . ?
Ru1 N1 C1 C2 180.0(6) . . . . ?
Ru1 N4 C11 C12 -178.2(7) . . . . ?
Ru1 N4 C15 C14 176.9(6) . . . . ?
Ru1 N4 C15 C16 -2.0(9) . . . . ?
O2 C21 C26 O1 -1.4(10) . . . . ?
O2 C21 C26 C25 178.4(7) . . . . ?
O3 C23 C22 C22 0.5(9) . . . 3_656 ?
O3 C23 C22 C21 179.4(7) . . . . ?
O3 C23 C24 C25 -179.5(7) . . . . ?
O3 C23 C24 C30 -0.6(11) . . . . ?
C23 C22 C21 O2 180.0(7) . . . . ?
C23 C22 C21 C26 1.4(10) . . . . ?
C23 C24 C30 C29 -179.5(8) . . . . ?
N2 C6 C5 N1 6.1(11) . . . . ?
N2 C6 C5 C4 -173.7(8) . . . . ?
N2 C6 C7 C8 1.6(17) . . . . ?
N2 C10 C9 C8 -0.3(17) . . . . ?
N3 C16 C15 N4 5.0(11) . . . . ?
N3 C16 C15 C14 -173.9(8) . . . . ?
N3 C16 C17 C18 3.8(15) . . . . ?
N3 C20 C19 C18 0.1(17) . . . . ?
C22 C23 C24 C25 -0.1(10) . . . . ?
C22 C23 C24 C30 178.8(7) . . . . ?
C22 C22 C21 O2 -1.1(10) 3_656 . . . ?
C22 C22 C21 C26 -179.6(6) 3_656 . . . ?
C22 C21 C26 O1 177.3(7) . . . . ?
C22 C21 C26 C25 -3.0(11) . . . . ?
N1 C5 C4 C3 2.1(13) . . . . ?
N4 C11 C12 C13 1.5(15) . . . . ?
C25 C24 C30 C29 -0.6(12) . . . . ?
C25 C27 C28 C29 2.9(14) . . . . ?
C24 C23 C22 C22 -178.9(5) . . . 3_656 ?
C24 C23 C22 C21 0.0(10) . . . . ?
C24 C25 C26 O1 -177.3(7) . . . . ?
C24 C25 C26 C21 2.9(11) . . . . ?
C24 C25 C27 C28 -1.1(13) . . . . ?
C24 C30 C29 C28 2.5(14) . . . . ?
C26 C25 C24 C23 -1.4(11) . . . . ?
C26 C25 C24 C30 179.6(7) . . . . ?
C26 C25 C27 C28 179.2(8) . . . . ?
C27 C25 C24 C23 178.8(7) . . . . ?
C27 C25 C24 C30 -0.1(11) . . . . ?
C27 C25 C26 O1 2.4(12) . . . . ?
C27 C25 C26 C21 -177.3(8) . . . . ?
C30 C29 C28 C27 -3.6(14) . . . . ?
C3 C2 C1 N1 -0.4(14) . . . . ?
C11 N4 C15 C14 -1.9(12) . . . . ?
C11 N4 C15 C16 179.2(7) . . . . ?
C11 C12 C13 C14 -2.0(16) . . . . ?
C2 C3 C4 C5 -1.6(14) . . . . ?
C6 N2 C10 C9 3.8(14) . . . . ?
C6 C5 C4 C3 -178.1(8) . . . . ?
C6 C7 C8 C9 2.0(19) . . . . ?
C5 N1 C1 C2 0.8(12) . . . . ?
C5 C6 C7 C8 178.6(10) . . . . ?
C16 N3 C20 C19 1.3(14) . . . . ?
C16 C17 C18 C19 -2.3(17) . . . . ?
C1 N1 C5 C6 178.6(7) . . . . ?
C1 N1 C5 C4 -1.6(12) . . . . ?
C15 N4 C11 C12 0.6(12) . . . . ?
C15 C14 C13 C12 0.6(15) . . . . ?
C15 C16 C17 C18 -175.5(9) . . . . ?
C10 N2 C6 C5 178.2(8) . . . . ?
C10 N2 C6 C7 -4.4(14) . . . . ?
C10 C9 C8 C7 -2.6(19) . . . . ?
C13 C14 C15 N4 1.4(13) . . . . ?
C13 C14 C15 C16 -179.8(9) . . . . ?
C17 C16 C15 N4 -175.7(9) . . . . ?
C17 C16 C15 C14 5.5(15) . . . . ?
C20 N3 C16 C15 176.1(8) . . . . ?
C20 N3 C16 C17 -3.2(13) . . . . ?
C20 C19 C18 C17 0.5(18) . . . . ?
C4 C3 C2 C1 0.8(14) . . . . ?
C7 C6 C5 N1 -171.1(9) . . . . ?
C7 C6 C5 C4 9.1(15) . . . . ?

_smtbx_masks_special_details     ?
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 0.284 0.750 120.1 39.5 ?
2 0.000 0.283 0.250 14.9 0.0 ?
3 0.000 0.716 0.250 120.1 39.3 ?
4 0.000 0.717 0.750 14.9 0.0 ?
5 0.500 0.216 0.250 120.1 39.1 ?
6 0.500 0.784 0.750 120.1 39.3 ?
7 0.500 0.217 0.750 14.9 0.0 ?
8 0.500 0.783 0.250 14.9 0.0 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2168493'
loop_
_audit_author_name
_audit_author_address
'Maya Kumari'
;IIT Bombay
India
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 N6 O6 Ru'
_chemical_formula_sum            'C42 H26 N6 O6 Ru'
_chemical_formula_weight         811.76
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5921(2)
_cell_length_b                   10.6083(3)
_cell_length_c                   17.9619(4)
_cell_angle_alpha                101.563(2)
_cell_angle_beta                 93.856(2)
_cell_angle_gamma                117.094(3)
_cell_volume                     1731.00(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31766
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6430
_cell_measurement_theta_min      2.2030
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.56
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.80    1.00  15.81  -9.84 -59.25    --   450
  2  ω    -65.46   0.14   0.80    1.00    --  -19.34  94.56 145.16   82
  3  ω    -60.89  -0.09   0.80    1.00    --  -14.77  94.56 -34.84   76
  4  ω   -100.81  15.19   0.80    1.00    --   -9.84 -59.25 -51.92  145
  5  ω   -100.81  15.19   0.80    1.00    --   -9.84 -59.25 164.08  145
  6  ω    -65.46   0.14   0.80    1.00    --  -19.34  94.56  73.16   82
  7  ω    -65.46   0.14   0.80    1.00    --  -19.34  94.56   1.16   82
  8  φ   -349.63  10.09   0.80    1.00   6.61  -9.84 -31.50    --   450
  9  ω   -100.81  15.19   0.80    1.00    --   -9.84 -59.25  20.08  145
 10  φ    -10.27 349.73   0.80    1.00  81.02  -9.84  31.50    --   450
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072854000
_diffrn_orient_matrix_UB_12      0.0024567000
_diffrn_orient_matrix_UB_13      -0.0387246000
_diffrn_orient_matrix_UB_21      0.0534236000
_diffrn_orient_matrix_UB_22      0.0747601000
_diffrn_orient_matrix_UB_23      0.0131535000
_diffrn_orient_matrix_UB_31      0.0542599000
_diffrn_orient_matrix_UB_32      -0.0213319000
_diffrn_orient_matrix_UB_33      0.0027536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5591
_reflns_number_total             6103
_reflns_odcompleteness_completeness 80.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.79
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.079
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1423P)²+4.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C25(H25), C17(H17), C33(H33), C13(H13), C22(H22), C27(H27),
 C35(H35), C38(H38), C24(H24), C20(H20), C34(H34), C31(H31), C19(H19), C23(H23),
  C42(H42), C18(H18), C29(H29), C41(H41), C39(H39), C16(H16), C40(H40),
 C30(H30), C28(H28), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.53885(4) 0.28677(4) 0.75151(2) 0.01937(19) Uani 1 1 d . . . . .
O2 O 0.6210(4) 0.5122(4) 0.7796(2) 0.0248(8) Uani 1 1 d . . . . .
O1 O 0.7300(4) 0.3277(4) 0.7116(2) 0.0231(7) Uani 1 1 d . . . . .
N3 N 0.4659(4) 0.0776(5) 0.6986(2) 0.0227(9) Uani 1 1 d . . . . .
N1 N 0.4444(4) 0.2682(5) 0.6450(2) 0.0220(9) Uani 1 1 d . . . . .
N4 N 0.6286(4) 0.3032(4) 0.8589(2) 0.0195(8) Uani 1 1 d . . . . .
O6 O 0.6632(4) 0.6407(5) 0.9297(2) 0.0377(9) Uani 1 1 d . . . . .
N6 N 0.4142(5) 0.3011(5) 0.8864(3) 0.0272(9) Uani 1 1 d . . . . .
N5 N 0.3870(4) 0.2724(4) 0.8121(2) 0.0231(9) Uani 1 1 d . . . . .
N2 N 0.4141(5) 0.0301(5) 0.6257(3) 0.0281(10) Uani 1 1 d . . . . .
O5 O 1.1227(4) 0.7448(6) 0.7967(3) 0.0519(13) Uani 1 1 d . . . . .
O4 O 0.9514(6) 0.7987(5) 0.6704(3) 0.0524(13) Uani 1 1 d . . . . .
O3 O 0.6975(5) 0.2187(4) 0.5592(2) 0.0436(11) Uani 1 1 d . . . . .
C21 C 0.4013(6) 0.1362(6) 0.5952(3) 0.0290(12) Uani 1 1 d . . . . .
C36 C 0.5504(6) 0.3198(6) 0.9131(3) 0.0287(12) Uani 1 1 d . . . . .
C7 C 0.8710(5) 0.6337(5) 0.7809(3) 0.0244(10) Uani 1 1 d . . . . .
C3 C 0.8073(6) 0.4490(6) 0.5307(3) 0.0289(11) Uani 1 1 d . . . . .
C11 C 1.0354(6) 0.7995(6) 0.9093(3) 0.0277(11) Uani 1 1 d . . . . .
C9 C 0.7703(5) 0.6647(5) 0.9007(3) 0.0250(11) Uani 1 1 d . . . . .
C6 C 0.8523(5) 0.5679(6) 0.6971(3) 0.0259(11) Uani 1 1 d . . . . .
C5 C 0.9012(6) 0.6665(6) 0.6462(3) 0.0298(12) Uani 1 1 d . . . . .
C32 C 0.7585(5) 0.3158(6) 0.8828(3) 0.0249(10) Uani 1 1 d . . . . .
H32 H 0.813878 0.302504 0.845502 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4910(5) -0.0243(5) 0.7302(3) 0.0232(10) Uani 1 1 d . . . . .
C1 C 0.7801(5) 0.4202(5) 0.6687(3) 0.0221(10) Uani 1 1 d . . . . .
C37 C 0.2505(5) 0.2602(6) 0.7834(3) 0.0237(10) Uani 1 1 d . . . . .
C12 C 1.0167(6) 0.7285(6) 0.8257(3) 0.0308(12) Uani 1 1 d . . . . .
C25 C 0.4328(5) 0.3725(6) 0.6182(3) 0.0250(11) Uani 1 1 d . . . . .
H25 H 0.461902 0.465241 0.652773 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9372(6) 0.8217(6) 1.0256(3) 0.0320(12) Uani 1 1 d . . . . .
H17 H 0.856608 0.793610 1.051108 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9173(6) 0.7623(6) 0.9464(3) 0.0266(11) Uani 1 1 d . . . . .
C2 C 0.7561(6) 0.3515(6) 0.5830(3) 0.0284(11) Uani 1 1 d . . . . .
C33 C 0.8120(6) 0.3472(6) 0.9594(3) 0.0277(11) Uani 1 1 d . . . . .
H33 H 0.904358 0.357101 0.974797 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7523(5) 0.5987(5) 0.8162(3) 0.0226(10) Uani 1 1 d . . . . .
C13 C 0.7840(7) 0.3891(7) 0.4517(3) 0.0376(13) Uani 1 1 d . . . . .
H13 H 0.731849 0.285785 0.430824 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3447(7) 0.1034(7) 0.5185(3) 0.0386(14) Uani 1 1 d . . . . .
H22 H 0.313546 0.008937 0.485198 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4410(7) -0.0559(7) 0.7972(4) 0.0363(13) Uani 1 1 d . . . . .
H27 H 0.393251 -0.007805 0.822916 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5975(6) 0.3488(7) 0.9913(3) 0.0357(13) Uani 1 1 d . . . . .
H35 H 0.539337 0.357732 1.027870 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2305(6) 0.3803(6) 0.8012(3) 0.0351(13) Uani 1 1 d . . . . .
H38 H 0.306569 0.471858 0.831278 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3799(6) 0.3479(6) 0.5419(3) 0.0315(12) Uani 1 1 d . . . . .
H24 H 0.374181 0.423717 0.523893 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8825(6) 0.5999(6) 0.5616(3) 0.0295(12) Uani 1 1 d . . . . .
C20 C 1.1727(6) 0.9015(6) 0.9513(3) 0.0336(13) Uani 1 1 d . . . . .
H20 H 1.253722 0.928895 0.926150 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7324(7) 0.3645(7) 1.0146(3) 0.0356(13) Uani 1 1 d . . . . .
H34 H 0.769764 0.386915 1.067946 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5658(8) -0.0892(8) 0.6937(4) 0.0443(16) Uani 1 1 d . . . . .
H31 H 0.599611 -0.067415 0.647776 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1909(7) 0.9626(6) 1.0292(4) 0.0370(14) Uani 1 1 d . . . . .
H19 H 1.284371 1.033483 1.057212 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3344(7) 0.2116(7) 0.4910(3) 0.0387(14) Uani 1 1 d . . . . .
H23 H 0.296902 0.193206 0.438157 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1436(6) 0.1283(7) 0.7395(4) 0.0416(15) Uani 1 1 d . . . . .
H42 H 0.159391 0.045959 0.726057 0.050 Uiso 1 1 calc R U . . .
C18 C 1.0737(7) 0.9215(7) 1.0671(3) 0.0398(15) Uani 1 1 d . . . . .
H18 H 1.087418 0.961643 1.121117 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5359(7) -0.2229(6) 0.7907(4) 0.0378(14) Uani 1 1 d . . . . .
H29 H 0.549947 -0.292584 0.810902 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0113(7) 0.1173(7) 0.7151(4) 0.0469(16) Uani 1 1 d . . . . .
H41 H -0.064958 0.025563 0.685336 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0970(7) 0.3673(7) 0.7748(4) 0.0389(14) Uani 1 1 d . . . . .
H39 H 0.082844 0.450781 0.786222 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9392(6) 0.6918(7) 0.5125(4) 0.0395(14) Uani 1 1 d . . . . .
H16 H 0.993194 0.795071 0.533260 0.047 Uiso 1 1 calc R U . . .
C40 C -0.0122(6) 0.2366(7) 0.7329(3) 0.0344(13) Uani 1 1 d . . . . .
H40 H -0.103810 0.227208 0.716108 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5904(8) -0.1865(8) 0.7253(4) 0.0501(18) Uani 1 1 d . . . . .
H30 H 0.645069 -0.228741 0.702182 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4613(7) -0.1574(7) 0.8260(4) 0.0407(14) Uani 1 1 d . . . . .
H28 H 0.423612 -0.182469 0.870594 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8376(8) 0.4811(9) 0.4032(4) 0.0480(17) Uani 1 1 d . . . . .
H14 H 0.820276 0.440776 0.348997 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9162(7) 0.6317(9) 0.4341(4) 0.0463(17) Uani 1 1 d . . . . .
H15 H 0.954591 0.694035 0.400890 0.056 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 O2 2.072(3) . ?
Ru1 O1 2.079(3) . ?
Ru1 N3 1.980(4) . ?
Ru1 N1 2.028(4) . ?
Ru1 N4 2.030(4) . ?
Ru1 N5 1.968(4) . ?
O2 C8 1.297(6) . ?
O1 C1 1.312(6) . ?
N3 N2 1.287(6) . ?
N3 C26 1.431(6) . ?
N1 C21 1.352(7) . ?
N1 C25 1.341(7) . ?
N4 C36 1.356(7) . ?
N4 C32 1.351(6) . ?
O6 C9 1.222(6) . ?
N6 N5 1.290(6) . ?
N6 C36 1.398(7) . ?
N5 C37 1.440(6) . ?
N2 C21 1.401(7) . ?
O5 C12 1.224(7) . ?
O4 C5 1.218(7) . ?
O3 C2 1.216(7) . ?
C21 C22 1.374(8) . ?
C36 C35 1.382(8) . ?
C7 C6 1.484(7) . ?
C7 C12 1.461(7) . ?
C7 C8 1.377(7) . ?
C3 C2 1.482(8) . ?
C3 C13 1.388(8) . ?
C3 C4 1.389(8) . ?
C11 C12 1.495(8) . ?
C11 C10 1.390(8) . ?
C11 C20 1.395(8) . ?
C9 C10 1.480(7) . ?
C9 C8 1.498(7) . ?
C6 C5 1.467(7) . ?
C6 C1 1.355(7) . ?
C5 C4 1.501(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(8) . ?
C26 C27 1.387(8) . ?
C26 C31 1.385(8) . ?
C1 C2 1.515(7) . ?
C37 C38 1.366(8) . ?
C37 C42 1.362(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C10 1.394(8) . ?
C17 C18 1.383(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(8) . ?
C4 C16 1.403(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(9) . ?
C34 H34 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.384(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(10) . ?
C23 H23 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.385(8) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.389(10) . ?
C29 C28 1.379(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.379(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.352(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(10) . ?
C40 H40 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(11) . ?
C15 H15 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
O2 Ru1 O1 85.57(14) . . ?
N3 Ru1 O2 165.81(16) . . ?
N3 Ru1 O1 87.09(15) . . ?
N3 Ru1 N1 77.11(17) . . ?
N3 Ru1 N4 102.63(17) . . ?
N1 Ru1 O2 90.76(16) . . ?
N1 Ru1 O1 90.12(15) . . ?
N1 Ru1 N4 178.62(14) . . ?
N4 Ru1 O2 89.66(15) . . ?
N4 Ru1 O1 91.23(15) . . ?
N5 Ru1 O2 88.83(16) . . ?
N5 Ru1 O1 167.06(16) . . ?
N5 Ru1 N3 100.71(18) . . ?
N5 Ru1 N1 101.64(17) . . ?
N5 Ru1 N4 77.06(16) . . ?
C8 O2 Ru1 120.5(3) . . ?
C1 O1 Ru1 120.5(3) . . ?
N2 N3 Ru1 119.9(3) . . ?
N2 N3 C26 113.6(4) . . ?
C26 N3 Ru1 125.3(3) . . ?
C21 N1 Ru1 113.0(3) . . ?
C25 N1 Ru1 128.0(4) . . ?
C25 N1 C21 118.7(4) . . ?
C36 N4 Ru1 112.4(3) . . ?
C32 N4 Ru1 128.9(3) . . ?
C32 N4 C36 118.2(4) . . ?
N5 N6 C36 111.8(4) . . ?
N6 N5 Ru1 120.3(3) . . ?
N6 N5 C37 112.8(4) . . ?
C37 N5 Ru1 125.7(3) . . ?
N3 N2 C21 112.3(4) . . ?
N1 C21 N2 116.8(5) . . ?
N1 C21 C22 123.0(5) . . ?
C22 C21 N2 120.2(5) . . ?
N4 C36 N6 116.9(5) . . ?
N4 C36 C35 123.0(5) . . ?
C35 C36 N6 120.1(5) . . ?
C12 C7 C6 119.1(4) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 C12 120.9(5) . . ?
C13 C3 C2 119.9(5) . . ?
C13 C3 C4 120.6(5) . . ?
C4 C3 C2 119.5(5) . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 C20 119.4(5) . . ?
C20 C11 C12 120.0(5) . . ?
O6 C9 C10 121.5(5) . . ?
O6 C9 C8 119.3(5) . . ?
C10 C9 C8 119.2(4) . . ?
C5 C6 C7 118.3(5) . . ?
C1 C6 C7 119.8(5) . . ?
C1 C6 C5 121.7(5) . . ?
O4 C5 C6 121.9(5) . . ?
O4 C5 C4 119.9(5) . . ?
C6 C5 C4 118.2(5) . . ?
N4 C32 H32 119.3 . . ?
N4 C32 C33 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C27 C26 N3 119.6(5) . . ?
C31 C26 N3 119.4(5) . . ?
C31 C26 C27 121.0(5) . . ?
O1 C1 C6 123.9(5) . . ?
O1 C1 C2 115.6(4) . . ?
C6 C1 C2 120.5(5) . . ?
C38 C37 N5 119.5(5) . . ?
C42 C37 N5 119.2(5) . . ?
C42 C37 C38 121.4(5) . . ?
O5 C12 C7 121.1(5) . . ?
O5 C12 C11 119.8(5) . . ?
C7 C12 C11 119.0(5) . . ?
N1 C25 H25 119.3 . . ?
N1 C25 C24 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
C10 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C10 120.2(6) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 C17 120.1(5) . . ?
C17 C10 C9 120.4(5) . . ?
O3 C2 C3 122.0(5) . . ?
O3 C2 C1 119.4(5) . . ?
C3 C2 C1 118.7(5) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
O2 C8 C7 123.4(5) . . ?
O2 C8 C9 116.3(4) . . ?
C7 C8 C9 120.3(4) . . ?
C3 C13 H13 120.2 . . ?
C3 C13 C14 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.1(5) . . ?
C23 C22 H22 120.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C36 C35 H35 121.1 . . ?
C36 C35 C34 117.8(5) . . ?
C34 C35 H35 121.1 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(5) . . ?
C39 C38 H38 120.3 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 C16 119.4(5) . . ?
C16 C4 C5 119.4(5) . . ?
C11 C20 H20 120.0 . . ?
C19 C20 C11 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C33 C34 C35 119.2(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.7(6) . . ?
C30 C31 H31 120.6 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C37 C42 H42 120.9 . . ?
C37 C42 C41 118.3(6) . . ?
C41 C42 H42 120.9 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.5(6) . . ?
C40 C41 H41 119.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39 119.7 . . ?
C4 C16 H16 120.1 . . ?
C15 C16 C4 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(6) . . ?
C39 C40 H40 120.5 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?

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 O2 C8 C7 79.0(6) . . . . ?
Ru1 O2 C8 C9 -102.8(4) . . . . ?
Ru1 O1 C1 C6 79.0(5) . . . . ?
Ru1 O1 C1 C2 -102.6(4) . . . . ?
Ru1 N3 N2 C21 -7.3(6) . . . . ?
Ru1 N3 C26 C27 61.6(6) . . . . ?
Ru1 N3 C26 C31 -117.9(5) . . . . ?
Ru1 N1 C21 N2 6.3(6) . . . . ?
Ru1 N1 C21 C22 -174.9(5) . . . . ?
Ru1 N1 C25 C24 172.7(4) . . . . ?
Ru1 N4 C36 N6 9.3(6) . . . . ?
Ru1 N4 C36 C35 -172.9(5) . . . . ?
Ru1 N4 C32 C33 170.3(4) . . . . ?
Ru1 N5 C37 C38 -103.0(5) . . . . ?
Ru1 N5 C37 C42 77.6(6) . . . . ?
O1 C1 C2 O3 -2.2(7) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
N3 N2 C21 N1 0.3(7) . . . . ?
N3 N2 C21 C22 -178.5(5) . . . . ?
N3 C26 C27 C28 177.9(5) . . . . ?
N3 C26 C31 C30 179.4(6) . . . . ?
N1 C21 C22 C23 1.4(10) . . . . ?
N1 C25 C24 C23 1.2(8) . . . . ?
N4 C36 C35 C34 1.4(9) . . . . ?
N4 C32 C33 C34 1.1(8) . . . . ?
O6 C9 C10 C11 -173.0(5) . . . . ?
O6 C9 C10 C17 4.4(8) . . . . ?
O6 C9 C8 O2 -3.5(7) . . . . ?
O6 C9 C8 C7 174.8(5) . . . . ?
N6 N5 C37 C38 64.7(6) . . . . ?
N6 N5 C37 C42 -114.7(6) . . . . ?
N6 C36 C35 C34 179.1(6) . . . . ?
N5 N6 C36 N4 -1.1(7) . . . . ?
N5 N6 C36 C35 -178.9(5) . . . . ?
N5 C37 C38 C39 -178.6(5) . . . . ?
N5 C37 C42 C41 177.5(6) . . . . ?
N2 N3 C26 C27 -131.2(5) . . . . ?
N2 N3 C26 C31 49.3(7) . . . . ?
N2 C21 C22 C23 -179.9(6) . . . . ?
O4 C5 C4 C3 -170.8(6) . . . . ?
O4 C5 C4 C16 7.8(8) . . . . ?
C21 N1 C25 C24 -0.6(7) . . . . ?
C21 C22 C23 C24 -0.7(10) . . . . ?
C36 N4 C32 C33 -1.2(7) . . . . ?
C36 N6 N5 Ru1 -8.5(6) . . . . ?
C36 N6 N5 C37 -177.0(4) . . . . ?
C36 C35 C34 C33 -1.6(9) . . . . ?
C7 C6 C5 O4 -2.6(8) . . . . ?
C7 C6 C5 C4 179.8(4) . . . . ?
C7 C6 C1 O1 -3.5(7) . . . . ?
C7 C6 C1 C2 178.1(4) . . . . ?
C3 C13 C14 C15 1.3(9) . . . . ?
C3 C4 C16 C15 1.8(8) . . . . ?
C11 C20 C19 C18 1.3(9) . . . . ?
C6 C7 C12 O5 -6.0(8) . . . . ?
C6 C7 C12 C11 177.6(5) . . . . ?
C6 C7 C8 O2 -1.8(7) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C6 C5 C4 C3 6.8(8) . . . . ?
C6 C5 C4 C16 -174.7(5) . . . . ?
C6 C1 C2 O3 176.3(5) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C5 C6 C1 O1 -177.6(5) . . . . ?
C5 C6 C1 C2 4.0(7) . . . . ?
C5 C4 C16 C15 -176.8(5) . . . . ?
C32 N4 C36 N6 -177.8(5) . . . . ?
C32 N4 C36 C35 0.0(8) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C26 N3 N2 C21 -175.3(4) . . . . ?
C26 C27 C28 C29 2.7(10) . . . . ?
C26 C31 C30 C29 2.6(11) . . . . ?
C1 C6 C5 O4 171.6(6) . . . . ?
C1 C6 C5 C4 -6.0(8) . . . . ?
C37 C38 C39 C40 1.0(10) . . . . ?
C37 C42 C41 C40 1.3(11) . . . . ?
C12 C7 C6 C5 -64.1(7) . . . . ?
C12 C7 C6 C1 121.6(5) . . . . ?
C12 C7 C8 O2 -178.2(5) . . . . ?
C12 C7 C8 C9 3.6(7) . . . . ?
C12 C11 C10 C9 -7.0(7) . . . . ?
C12 C11 C10 C17 175.6(5) . . . . ?
C12 C11 C20 C19 -177.3(5) . . . . ?
C25 N1 C21 N2 -179.5(5) . . . . ?
C25 N1 C21 C22 -0.7(8) . . . . ?
C25 C24 C23 C22 -0.5(9) . . . . ?
C10 C11 C12 O5 -168.8(6) . . . . ?
C10 C11 C12 C7 7.7(8) . . . . ?
C10 C11 C20 C19 1.2(8) . . . . ?
C10 C9 C8 O2 178.9(4) . . . . ?
C10 C9 C8 C7 -2.8(7) . . . . ?
C10 C17 C18 C19 0.3(8) . . . . ?
C2 C3 C13 C14 -177.4(5) . . . . ?
C2 C3 C4 C5 -5.6(8) . . . . ?
C2 C3 C4 C16 175.8(5) . . . . ?
C8 C7 C6 C5 119.4(5) . . . . ?
C8 C7 C6 C1 -55.0(7) . . . . ?
C8 C7 C12 O5 170.5(6) . . . . ?
C8 C7 C12 C11 -6.0(8) . . . . ?
C8 C9 C10 C11 4.6(7) . . . . ?
C8 C9 C10 C17 -178.1(4) . . . . ?
C13 C3 C2 O3 2.4(8) . . . . ?
C13 C3 C2 C1 -178.7(5) . . . . ?
C13 C3 C4 C5 176.5(5) . . . . ?
C13 C3 C4 C16 -2.0(8) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C27 C26 C31 C30 -0.1(10) . . . . ?
C38 C37 C42 C41 -2.0(10) . . . . ?
C38 C39 C40 C41 -1.7(10) . . . . ?
C4 C3 C2 O3 -175.5(5) . . . . ?
C4 C3 C2 C1 3.5(7) . . . . ?
C4 C3 C13 C14 0.5(8) . . . . ?
C4 C16 C15 C14 0.0(9) . . . . ?
C20 C11 C12 O5 9.8(9) . . . . ?
C20 C11 C12 C7 -173.7(5) . . . . ?
C20 C11 C10 C9 174.4(5) . . . . ?
C20 C11 C10 C17 -2.9(8) . . . . ?
C20 C19 C18 C17 -2.0(9) . . . . ?
C31 C26 C27 C28 -2.5(9) . . . . ?
C42 C37 C38 C39 0.9(9) . . . . ?
C42 C41 C40 C39 0.5(11) . . . . ?
C18 C17 C10 C11 2.1(8) . . . . ?
C18 C17 C10 C9 -175.2(5) . . . . ?
C30 C29 C28 C27 -0.3(10) . . . . ?
C28 C29 C30 C31 -2.5(11) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 25.6 2.4 ?
2 0.500 0.000 0.000 17.3 0.3 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.039
_oxdiff_exptl_absorpt_empirical_full_min 0.271
