# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_q_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2054602'
loop_
_audit_author_name
_audit_author_address
'Mingjie Yan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H112 N4 O8 Ru4'
_chemical_formula_weight         1950.25

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0358(5)
_cell_length_b                   16.7175(8)
_cell_length_c                   19.5909(10)
_cell_angle_alpha                76.380(2)
_cell_angle_beta                 79.745(2)
_cell_angle_gamma                78.049(2)
_cell_volume                     3096.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7674
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.62

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33650
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.079
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12639
_reflns_number_gt                8454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+1.1682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12639
_refine_ls_number_parameters     541
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.16824(3) 0.02245(2) 0.87122(2) 0.03995(12) Uani 1 1 d . . . . .
Ru2 Ru -0.34939(4) 0.63133(3) 0.69681(2) 0.05039(13) Uani 1 1 d . . . . .
O4 O -0.1678(3) 0.65653(19) 0.71285(15) 0.0441(7) Uani 1 1 d . . . . .
O1 O 0.9827(3) 0.00889(17) 0.84950(15) 0.0434(7) Uani 1 1 d . . . . .
O2 O 1.0750(3) 0.13755(18) 0.88999(15) 0.0432(7) Uani 1 1 d . . . . .
O3 O -0.2396(3) 0.5218(2) 0.67305(15) 0.0510(8) Uani 1 1 d . . . . .
N1 N 1.1912(3) 0.0911(2) 0.76556(17) 0.0418(8) Uani 1 1 d . . . . .
N2 N 1.2873(4) 0.3162(2) 0.41067(17) 0.0450(9) Uani 1 1 d . . . . .
C45 C 0.1071(4) 0.4693(3) 0.7298(2) 0.0402(9) Uani 1 1 d . . . . .
C46 C -0.0266(4) 0.5231(2) 0.7107(2) 0.0355(9) Uani 1 1 d . . . . .
C39 C 0.4866(4) 0.3115(2) 0.7868(2) 0.0388(9) Uani 1 1 d . . . . .
C23 C 1.2213(5) 0.1846(3) 0.6258(2) 0.0450(10) Uani 1 1 d . . . . .
C33 C 0.8634(4) 0.1509(2) 0.8437(2) 0.0391(9) Uani 1 1 d . . . . .
C34 C 0.7355(4) 0.2068(3) 0.8243(2) 0.0424(10) Uani 1 1 d . . . . .
C40 C 0.3557(4) 0.3660(2) 0.7666(2) 0.0379(9) Uani 1 1 d . . . . .
C25 C 1.2438(5) 0.1613(3) 0.7485(2) 0.0487(11) Uani 1 1 d . . . . .
H25A H 1.270607 0.179382 0.784590 0.058 Uiso 1 1 calc R U . . .
C48 C -0.0548(4) 0.6058(3) 0.7206(2) 0.0391(9) Uani 1 1 d . . . . .
C26 C 1.2411(5) 0.2317(3) 0.5514(2) 0.0459(10) Uani 1 1 d . . . . .
C44 C 0.1214(5) 0.4284(3) 0.7990(2) 0.0518(11) Uani 1 1 d . . . . .
H44A H 0.047271 0.435964 0.834201 0.062 Uiso 1 1 calc R U . . .
C47 C -0.1179(5) 0.4866(3) 0.6861(2) 0.0447(10) Uani 1 1 d . . . . .
C43 C 0.2206(5) 0.4587(3) 0.6789(2) 0.0465(10) Uani 1 1 d . . . . .
H43A H 0.215115 0.485625 0.631931 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2388(4) 0.3780(3) 0.8172(2) 0.0452(10) Uani 1 1 d . . . . .
H41A H 0.242466 0.350634 0.864181 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9598(5) 0.1799(3) 0.8709(2) 0.0446(10) Uani 1 1 d . . . . .
C38 C 0.5101(5) 0.2828(3) 0.8572(2) 0.0556(12) Uani 1 1 d . . . . .
H38A H 0.442524 0.298666 0.892918 0.067 Uiso 1 1 calc R U . . .
C24 C 1.2608(5) 0.2080(3) 0.6818(2) 0.0487(11) Uani 1 1 d . . . . .
H24A H 1.299154 0.256090 0.673443 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6286(5) 0.2324(3) 0.8751(2) 0.0539(12) Uani 1 1 d . . . . .
H35A H 0.639112 0.214305 0.922794 0.065 Uiso 1 1 calc R U . . .
C31 C 0.8785(4) 0.0655(3) 0.8383(2) 0.0436(10) Uani 1 1 d . . . . .
C37 C 0.5918(5) 0.2868(3) 0.7359(2) 0.0524(11) Uani 1 1 d . . . . .
H37A H 0.580542 0.303610 0.688183 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7139(5) 0.2370(3) 0.7552(2) 0.0526(11) Uani 1 1 d . . . . .
H36A H 0.784028 0.223680 0.719596 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3428(5) 0.4079(3) 0.6975(2) 0.0464(10) Uani 1 1 d . . . . .
H42A H 0.417930 0.401949 0.662479 0.056 Uiso 1 1 calc R U . . .
C1 C 1.1766(5) -0.0752(4) 0.9652(2) 0.0664(16) Uani 1 1 d . . . . .
H1A H 1.090091 -0.086951 0.994399 0.080 Uiso 1 1 calc R U . . .
C52 C 0.0523(5) 0.6412(3) 0.7419(3) 0.0544(12) Uani 1 1 d . . . . .
H52A H 0.133871 0.599639 0.746637 0.082 Uiso 1 1 calc R U . . .
H52B H 0.073426 0.688899 0.706392 0.082 Uiso 1 1 calc R U . . .
H52C H 0.018712 0.657755 0.786411 0.082 Uiso 1 1 calc R U . . .
C2 C 1.2255(5) -0.1140(3) 0.9045(3) 0.0570(13) Uani 1 1 d . . . . .
C3 C 1.3343(5) -0.0824(3) 0.8570(3) 0.0585(13) Uani 1 1 d . . . . .
H3A H 1.357969 -0.097753 0.810508 0.070 Uiso 1 1 calc R U . . .
C49 C 0.9347(6) 0.2677(3) 0.8815(3) 0.0635(13) Uani 1 1 d . . . . .
H49A H 0.848128 0.296382 0.866545 0.095 Uiso 1 1 calc R U . . .
H49B H 0.932714 0.267296 0.930695 0.095 Uiso 1 1 calc R U . . .
H49C H 1.007006 0.295774 0.853874 0.095 Uiso 1 1 calc R U . . .
C12 C -0.4626(5) 0.5777(4) 0.7981(3) 0.0676(16) Uani 1 1 d . . . . .
C13 C -0.4427(5) 0.6582(3) 0.7997(3) 0.0611(13) Uani 1 1 d . . . . .
H13A H -0.384183 0.664552 0.832463 0.073 Uiso 1 1 calc R U . . .
C22 C 1.1633(6) 0.1125(3) 0.6441(3) 0.0706(16) Uani 1 1 d . . . . .
H22A H 1.132231 0.094041 0.609506 0.085 Uiso 1 1 calc R U . . .
C4 C 1.3879(5) -0.0184(3) 0.8685(3) 0.0617(13) Uani 1 1 d . . . . .
H4A H 1.448201 0.009910 0.829386 0.074 Uiso 1 1 calc R U . . .
C50 C 0.7608(5) 0.0339(3) 0.8198(3) 0.0695(15) Uani 1 1 d . . . . .
H50A H 0.685202 0.079168 0.811970 0.104 Uiso 1 1 calc R U . . .
H50B H 0.790863 0.011706 0.777609 0.104 Uiso 1 1 calc R U . . .
H50C H 0.731998 -0.009208 0.858203 0.104 Uiso 1 1 calc R U . . .
C21 C 1.1518(6) 0.0688(3) 0.7120(2) 0.0629(14) Uani 1 1 d . . . . .
H21A H 1.114141 0.020263 0.722008 0.075 Uiso 1 1 calc R U . . .
C27 C 1.2156(6) 0.2018(3) 0.4962(2) 0.0651(15) Uani 1 1 d . . . . .
H27A H 1.181101 0.152247 0.505364 0.078 Uiso 1 1 calc R U . . .
C30 C 1.3071(6) 0.3480(3) 0.4632(2) 0.0664(15) Uani 1 1 d . . . . .
H30A H 1.337152 0.399150 0.452319 0.080 Uiso 1 1 calc R U . . .
C51 C -0.0773(7) 0.3999(3) 0.6729(3) 0.0746(16) Uani 1 1 d . . . . .
H51A H 0.014386 0.377555 0.683684 0.112 Uiso 1 1 calc R U . . .
H51B H -0.139630 0.365441 0.702486 0.112 Uiso 1 1 calc R U . . .
H51C H -0.080700 0.400950 0.624010 0.112 Uiso 1 1 calc R U . . .
C6 C 1.2323(7) -0.0107(4) 0.9746(3) 0.0736(17) Uani 1 1 d . . . . .
H6A H 1.184054 0.021345 1.010302 0.088 Uiso 1 1 calc R U . . .
C29 C 1.2845(7) 0.3081(3) 0.5338(2) 0.0714(17) Uani 1 1 d . . . . .
H29A H 1.298706 0.332693 0.569199 0.086 Uiso 1 1 calc R U . . .
C28 C 1.2409(6) 0.2450(3) 0.4274(3) 0.0619(14) Uani 1 1 d . . . . .
H28A H 1.224418 0.222764 0.391071 0.074 Uiso 1 1 calc R U . . .
C5 C 1.3398(6) 0.0191(4) 0.9278(3) 0.0725(16) Uani 1 1 d . . . . .
C8 C 1.1606(7) -0.1824(4) 0.8942(4) 0.0836(18) Uani 1 1 d . . . . .
H8A H 1.068925 -0.178905 0.921946 0.100 Uiso 1 1 calc R U . . .
C15 C -0.5526(6) 0.7060(5) 0.6892(3) 0.100(2) Uani 1 1 d D U . . .
C18 C -0.4188(9) 0.5001(4) 0.8533(3) 0.101(3) Uani 1 1 d . . . . .
H18A H -0.394785 0.452299 0.829857 0.121 Uiso 1 1 calc R U . . .
C20 C -0.2973(8) 0.5031(5) 0.8867(4) 0.114(3) Uani 1 1 d . U . . .
H20A H -0.276465 0.452125 0.920635 0.171 Uiso 1 1 calc R U . . .
H20B H -0.219461 0.509606 0.850670 0.171 Uiso 1 1 calc R U . . .
H20C H -0.317975 0.549505 0.910031 0.171 Uiso 1 1 calc R U . . .
C10 C 1.2477(9) -0.2666(4) 0.9249(5) 0.131(3) Uani 1 1 d . . . . .
H10A H 1.257167 -0.268100 0.973084 0.196 Uiso 1 1 calc R U . . .
H10B H 1.203174 -0.311579 0.923316 0.196 Uiso 1 1 calc R U . . .
H10C H 1.337067 -0.272415 0.897252 0.196 Uiso 1 1 calc R U . . .
C11 C -0.5185(7) 0.5635(6) 0.7426(3) 0.097(2) Uani 1 1 d . U . . .
H11A H -0.510156 0.506059 0.736546 0.116 Uiso 1 1 calc R U . . .
C16 C -0.5620(6) 0.6248(6) 0.6931(4) 0.109(2) Uani 1 1 d . U . . .
H16A H -0.582425 0.610565 0.650731 0.131 Uiso 1 1 calc R U . . .
C19 C -0.5502(9) 0.4876(5) 0.9085(4) 0.120(3) Uani 1 1 d . . . . .
H19A H -0.624576 0.486166 0.884267 0.180 Uiso 1 1 calc R U . . .
H19B H -0.531637 0.436003 0.942003 0.180 Uiso 1 1 calc R U . . .
H19C H -0.574992 0.533153 0.932942 0.180 Uiso 1 1 calc R U . . .
C14 C -0.4871(6) 0.7287(5) 0.7455(4) 0.1011(19) Uani 1 1 d D U . . .
H14A H -0.464730 0.784188 0.741015 0.121 Uiso 1 1 calc R U . . .
C9 C 1.1455(7) -0.1793(4) 0.8213(5) 0.107(3) Uani 1 1 d . . . . .
H9A H 1.103299 -0.225076 0.819306 0.161 Uiso 1 1 calc R U . . .
H9B H 1.088905 -0.127498 0.803148 0.161 Uiso 1 1 calc R U . . .
H9C H 1.234398 -0.183153 0.793120 0.161 Uiso 1 1 calc R U . . .
C7 C 1.3891(8) 0.0953(4) 0.9356(4) 0.111(3) Uani 1 1 d . . . . .
H7A H 1.463925 0.107276 0.898976 0.167 Uiso 1 1 calc R U . . .
H7B H 1.315175 0.142201 0.931830 0.167 Uiso 1 1 calc R U . . .
H7C H 1.419753 0.085091 0.981133 0.167 Uiso 1 1 calc R U . . .
C17 C -0.5901(9) 0.7761(6) 0.6307(5) 0.172(4) Uani 1 1 d . U . . .
H17A H -0.574333 0.826905 0.640249 0.259 Uiso 1 1 calc R U . . .
H17B H -0.534927 0.765978 0.587235 0.259 Uiso 1 1 calc R U . . .
H17C H -0.685473 0.781215 0.626466 0.259 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 2.044(3) . ?
Ru1 O1 2.050(3) . ?
Ru1 N1 2.116(3) . ?
Ru1 C6 2.146(5) . ?
Ru1 C1 2.155(4) . ?
Ru1 C4 2.164(5) . ?
Ru1 C3 2.187(5) . ?
Ru1 C5 2.192(5) . ?
Ru1 C2 2.202(5) . ?
Ru2 O3 2.041(3) . ?
Ru2 O4 2.045(3) . ?
Ru2 N2 2.117(3) 2_666 ?
Ru2 C15 2.169(6) . ?
Ru2 C13 2.173(5) . ?
Ru2 C16 2.174(6) . ?
Ru2 C11 2.178(6) . ?
Ru2 C12 2.194(5) . ?
Ru2 C14 2.190(6) . ?
O4 C48 1.277(5) . ?
O1 C31 1.269(5) . ?
O2 C32 1.291(5) . ?
O3 C47 1.283(5) . ?
N1 C25 1.333(5) . ?
N1 C21 1.337(6) . ?
N2 C28 1.317(6) . ?
N2 C30 1.325(6) . ?
C45 C44 1.383(6) . ?
C45 C43 1.386(6) . ?
C45 C46 1.506(6) . ?
C46 C48 1.403(6) . ?
C46 C47 1.405(6) . ?
C39 C37 1.386(6) . ?
C39 C38 1.395(6) . ?
C39 C40 1.493(6) . ?
C23 C22 1.391(6) . ?
C23 C24 1.391(6) . ?
C23 C26 1.484(6) . ?
C33 C32 1.400(6) . ?
C33 C31 1.431(6) . ?
C33 C34 1.475(6) . ?
C34 C36 1.367(6) . ?
C34 C35 1.399(6) . ?
C40 C42 1.386(5) . ?
C40 C41 1.407(6) . ?
C25 C24 1.358(6) . ?
C25 H25A 0.9300 . ?
C48 C52 1.491(6) . ?
C26 C27 1.375(6) . ?
C26 C29 1.381(6) . ?
C44 C41 1.351(6) . ?
C44 H44A 0.9300 . ?
C47 C51 1.492(7) . ?
C43 C42 1.393(6) . ?
C43 H43A 0.9300 . ?
C41 H41A 0.9300 . ?
C32 C49 1.492(6) . ?
C38 C35 1.357(6) . ?
C38 H38A 0.9300 . ?
C24 H24A 0.9300 . ?
C35 H35A 0.9300 . ?
C31 C50 1.519(6) . ?
C37 C36 1.390(6) . ?
C37 H37A 0.9300 . ?
C36 H36A 0.9300 . ?
C42 H42A 0.9300 . ?
C1 C6 1.373(8) . ?
C1 C2 1.450(7) . ?
C1 H1A 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C2 C3 1.408(6) . ?
C2 C8 1.496(8) . ?
C3 C4 1.371(7) . ?
C3 H3A 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C12 C11 1.395(8) . ?
C12 C13 1.410(7) . ?
C12 C18 1.523(9) . ?
C13 C14 1.441(8) . ?
C13 H13A 0.9800 . ?
C22 C21 1.357(6) . ?
C22 H22A 0.9300 . ?
C4 C5 1.411(8) . ?
C4 H4A 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C21 H21A 0.9300 . ?
C27 C28 1.378(6) . ?
C27 H27A 0.9300 . ?
C30 C29 1.388(6) . ?
C30 H30A 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C6 C5 1.381(8) . ?
C6 H6A 0.9800 . ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
C5 C7 1.508(8) . ?
C8 C9 1.451(9) . ?
C8 C10 1.544(9) . ?
C8 H8A 0.9800 . ?
C15 C16 1.364(11) . ?
C15 C17 1.472(10) . ?
C15 C14 1.533(10) . ?
C18 C20 1.497(10) . ?
C18 C19 1.566(8) . ?
C18 H18A 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.295(10) . ?
C11 H11A 0.9800 . ?
C16 H16A 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 O1 87.42(11) . . ?
O2 Ru1 N1 81.74(12) . . ?
O1 Ru1 N1 84.68(12) . . ?
O2 Ru1 C6 89.82(18) . . ?
O1 Ru1 C6 125.0(2) . . ?
N1 Ru1 C6 148.9(2) . . ?
O2 Ru1 C1 114.12(17) . . ?
O1 Ru1 C1 96.44(18) . . ?
N1 Ru1 C1 164.12(18) . . ?
C6 Ru1 C1 37.2(2) . . ?
O2 Ru1 C4 121.58(18) . . ?
O1 Ru1 C4 150.13(18) . . ?
N1 Ru1 C4 92.13(17) . . ?
C6 Ru1 C4 67.0(2) . . ?
C1 Ru1 C4 79.0(2) . . ?
O2 Ru1 C3 158.31(17) . . ?
O1 Ru1 C3 114.14(17) . . ?
N1 Ru1 C3 97.27(16) . . ?
C6 Ru1 C3 79.9(2) . . ?
C1 Ru1 C3 67.76(19) . . ?
C4 Ru1 C3 36.74(19) . . ?
O2 Ru1 C5 92.43(18) . . ?
O1 Ru1 C5 162.1(2) . . ?
N1 Ru1 C5 113.1(2) . . ?
C6 Ru1 C5 37.1(2) . . ?
C1 Ru1 C5 67.3(2) . . ?
C4 Ru1 C5 37.8(2) . . ?
C3 Ru1 C5 67.9(2) . . ?
O2 Ru1 C2 152.41(16) . . ?
O1 Ru1 C2 90.56(15) . . ?
N1 Ru1 C2 125.47(17) . . ?
C6 Ru1 C2 69.0(2) . . ?
C1 Ru1 C2 38.8(2) . . ?
C4 Ru1 C2 67.25(19) . . ?
C3 Ru1 C2 37.41(17) . . ?
C5 Ru1 C2 81.3(2) . . ?
O3 Ru2 O4 86.92(11) . . ?
O3 Ru2 N2 85.06(13) . 2_666 ?
O4 Ru2 N2 84.22(13) . 2_666 ?
O3 Ru2 C15 138.9(3) . . ?
O4 Ru2 C15 133.1(3) . . ?
N2 Ru2 C15 89.66(19) 2_666 . ?
O3 Ru2 C13 128.82(16) . . ?
O4 Ru2 C13 89.50(17) . . ?
N2 Ru2 C13 145.22(17) 2_666 . ?
C15 Ru2 C13 70.1(2) . . ?
O3 Ru2 C16 104.7(3) . . ?
O4 Ru2 C16 167.7(3) . . ?
N2 Ru2 C16 100.5(2) 2_666 . ?
C15 Ru2 C16 36.6(3) . . ?
C13 Ru2 C16 80.1(3) . . ?
O3 Ru2 C11 87.1(2) . . ?
O4 Ru2 C11 145.3(2) . . ?
N2 Ru2 C11 129.14(19) 2_666 . ?
C15 Ru2 C11 65.3(3) . . ?
C13 Ru2 C11 68.3(2) . . ?
C16 Ru2 C11 34.6(3) . . ?
O3 Ru2 C12 97.45(19) . . ?
O4 Ru2 C12 110.25(16) . . ?
N2 Ru2 C12 165.38(17) 2_666 . ?
C15 Ru2 C12 79.0(2) . . ?
C13 Ru2 C12 37.67(19) . . ?
C16 Ru2 C12 64.9(3) . . ?
C11 Ru2 C12 37.2(2) . . ?
O3 Ru2 C14 166.0(2) . . ?
O4 Ru2 C14 97.6(2) . . ?
N2 Ru2 C14 108.5(2) 2_666 . ?
C15 Ru2 C14 41.2(3) . . ?
C13 Ru2 C14 38.6(2) . . ?
C16 Ru2 C14 70.2(3) . . ?
C11 Ru2 C14 81.7(3) . . ?
C12 Ru2 C14 68.6(3) . . ?
C48 O4 Ru2 127.8(3) . . ?
C31 O1 Ru1 127.4(3) . . ?
C32 O2 Ru1 127.0(3) . . ?
C47 O3 Ru2 128.0(3) . . ?
C25 N1 C21 115.6(4) . . ?
C25 N1 Ru1 121.4(3) . . ?
C21 N1 Ru1 123.0(3) . . ?
C28 N2 C30 117.6(4) . . ?
C28 N2 Ru2 120.0(3) . 2_666 ?
C30 N2 Ru2 121.9(3) . 2_666 ?
C44 C45 C43 117.3(4) . . ?
C44 C45 C46 121.4(4) . . ?
C43 C45 C46 121.3(4) . . ?
C48 C46 C47 123.7(4) . . ?
C48 C46 C45 118.4(3) . . ?
C47 C46 C45 117.8(4) . . ?
C37 C39 C38 116.3(4) . . ?
C37 C39 C40 121.3(4) . . ?
C38 C39 C40 122.4(4) . . ?
C22 C23 C24 115.1(4) . . ?
C22 C23 C26 121.8(4) . . ?
C24 C23 C26 123.0(4) . . ?
C32 C33 C31 122.2(4) . . ?
C32 C33 C34 120.5(4) . . ?
C31 C33 C34 117.1(4) . . ?
C36 C34 C35 115.6(4) . . ?
C36 C34 C33 122.0(4) . . ?
C35 C34 C33 122.3(4) . . ?
C42 C40 C41 116.4(4) . . ?
C42 C40 C39 122.0(4) . . ?
C41 C40 C39 121.6(4) . . ?
N1 C25 C24 124.1(4) . . ?
N1 C25 H25A 118.0 . . ?
C24 C25 H25A 118.0 . . ?
O4 C48 C46 125.8(4) . . ?
O4 C48 C52 114.2(4) . . ?
C46 C48 C52 120.0(4) . . ?
C27 C26 C29 116.3(4) . . ?
C27 C26 C23 121.5(4) . . ?
C29 C26 C23 122.2(4) . . ?
C41 C44 C45 122.5(4) . . ?
C41 C44 H44A 118.7 . . ?
C45 C44 H44A 118.7 . . ?
O3 C47 C46 125.3(4) . . ?
O3 C47 C51 114.0(4) . . ?
C46 C47 C51 120.6(4) . . ?
C45 C43 C42 120.5(4) . . ?
C45 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C44 C41 C40 121.4(4) . . ?
C44 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
O2 C32 C33 126.5(4) . . ?
O2 C32 C49 112.8(4) . . ?
C33 C32 C49 120.7(4) . . ?
C35 C38 C39 122.0(4) . . ?
C35 C38 H38A 119.0 . . ?
C39 C38 H38A 119.0 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C38 C35 C34 122.2(4) . . ?
C38 C35 H35A 118.9 . . ?
C34 C35 H35A 118.9 . . ?
O1 C31 C33 126.7(4) . . ?
O1 C31 C50 113.1(4) . . ?
C33 C31 C50 120.2(4) . . ?
C39 C37 C36 120.8(4) . . ?
C39 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C34 C36 C37 122.9(4) . . ?
C34 C36 H36A 118.5 . . ?
C37 C36 H36A 118.5 . . ?
C40 C42 C43 121.9(4) . . ?
C40 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C6 C1 C2 121.5(5) . . ?
C6 C1 Ru1 71.0(3) . . ?
C2 C1 Ru1 72.3(3) . . ?
C6 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
Ru1 C1 H1A 118.6 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 C2 C1 115.8(5) . . ?
C3 C2 C8 123.5(5) . . ?
C1 C2 C8 120.7(5) . . ?
C3 C2 Ru1 70.7(3) . . ?
C1 C2 Ru1 68.8(3) . . ?
C8 C2 Ru1 129.9(4) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 Ru1 70.7(3) . . ?
C2 C3 Ru1 71.9(3) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
Ru1 C3 H3A 118.9 . . ?
C32 C49 H49A 109.5 . . ?
C32 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C32 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C11 C12 C13 121.2(6) . . ?
C11 C12 C18 115.3(6) . . ?
C13 C12 C18 123.3(5) . . ?
C11 C12 Ru2 70.8(3) . . ?
C13 C12 Ru2 70.4(3) . . ?
C18 C12 Ru2 129.7(4) . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 Ru2 72.0(3) . . ?
C14 C13 Ru2 71.4(3) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
Ru2 C13 H13A 119.5 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C3 C4 C5 123.0(5) . . ?
C3 C4 Ru1 72.6(3) . . ?
C5 C4 Ru1 72.2(3) . . ?
C3 C4 H4A 117.9 . . ?
C5 C4 H4A 117.9 . . ?
Ru1 C4 H4A 117.9 . . ?
C31 C50 H50A 109.5 . . ?
C31 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C31 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C21 C22 124.1(4) . . ?
N1 C21 H21A 117.9 . . ?
C22 C21 H21A 117.9 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
N2 C30 C29 122.5(4) . . ?
N2 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1 C6 C5 121.9(5) . . ?
C1 C6 Ru1 71.7(3) . . ?
C5 C6 Ru1 73.2(3) . . ?
C1 C6 H6A 118.6 . . ?
C5 C6 H6A 118.6 . . ?
Ru1 C6 H6A 118.6 . . ?
C26 C29 C30 120.0(4) . . ?
C26 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
N2 C28 C27 123.2(4) . . ?
N2 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C7 120.5(6) . . ?
C4 C5 C7 122.2(6) . . ?
C6 C5 Ru1 69.6(3) . . ?
C4 C5 Ru1 70.0(3) . . ?
C7 C5 Ru1 124.6(4) . . ?
C9 C8 C2 114.8(6) . . ?
C9 C8 C10 110.1(6) . . ?
C2 C8 C10 107.8(5) . . ?
C9 C8 H8A 108.0 . . ?
C2 C8 H8A 108.0 . . ?
C10 C8 H8A 108.0 . . ?
C16 C15 C17 125.3(9) . . ?
C16 C15 C14 119.8(6) . . ?
C17 C15 C14 114.7(9) . . ?
C16 C15 Ru2 71.9(4) . . ?
C17 C15 Ru2 125.6(5) . . ?
C14 C15 Ru2 70.1(3) . . ?
C20 C18 C12 114.7(5) . . ?
C20 C18 C19 113.0(6) . . ?
C12 C18 C19 105.6(7) . . ?
C20 C18 H18A 107.7 . . ?
C12 C18 H18A 107.7 . . ?
C19 C18 H18A 107.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.1(8) . . ?
C16 C11 Ru2 72.5(4) . . ?
C12 C11 Ru2 72.0(3) . . ?
C16 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
Ru2 C11 H11A 119.0 . . ?
C11 C16 C15 123.8(8) . . ?
C11 C16 Ru2 72.9(4) . . ?
C15 C16 Ru2 71.5(4) . . ?
C11 C16 H16A 117.3 . . ?
C15 C16 H16A 117.3 . . ?
Ru2 C16 H16A 117.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C14 C15 113.8(6) . . ?
C13 C14 Ru2 70.1(3) . . ?
C15 C14 Ru2 68.7(3) . . ?
C13 C14 H14A 122.8 . . ?
C15 C14 H14A 122.8 . . ?
Ru2 C14 H14A 122.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

# SQUEEZE RESULTS (Version = 191017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.031 0.464 1271 359 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



_refine_diff_density_max         1.520
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.086



