# 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_LAM_1_48_0m
_database_code_depnum_ccdc_archive 'CCDC 2123249'
loop_
_audit_author_name
_audit_author_address
'Lyndsy A. Miller-Clark'
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H61 N9 O8 Ru2, 2(C3 H6 O)'
_chemical_formula_sum            'C66 H74 N9 O10 Ru2'
_chemical_formula_weight         1355.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.2181(8)
_cell_length_b                   24.2357(12)
_cell_length_c                   29.5233(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12319.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      4.3463
_cell_measurement_theta_max      79.5170

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             5608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.518
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            102126
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         79.749
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13222
_reflns_number_gt                12222
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
No special additions needed.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+14.8855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13222
_refine_ls_number_parameters     798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_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 0.82815(2) 0.28208(2) 0.65174(2) 0.01884(5) Uani 1 1 d . . . . .
O1 O 0.92117(14) 0.48553(13) 0.49138(10) 0.0831(10) Uani 1 1 d . . . . .
N1 N 0.86646(10) 0.35819(7) 0.67794(6) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.92015(12) 0.23314(8) 0.68263(7) 0.0215(4) Uani 1 1 d . . . . .
O2 O 0.65514(12) 0.52441(8) 0.52048(7) 0.0485(5) Uani 1 1 d . . . . .
Ru2 Ru 0.73668(2) 0.33149(2) 0.60933(2) 0.02008(5) Uani 1 1 d . . . . .
N2 N 0.80143(11) 0.40076(7) 0.61889(6) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.97238(13) 0.20231(9) 0.65583(7) 0.0253(4) Uani 1 1 d . . . . .
H2 H 0.971000 0.207578 0.623950 0.030 Uiso 1 1 calc R U . . .
N4 N 0.79780(10) 0.31385(7) 0.55165(6) 0.0231(4) Uani 1 1 d . . . . .
C4 C 1.03137(13) 0.15569(9) 0.72001(8) 0.0280(4) Uani 1 1 d . . . . .
O4 O 0.65179(11) 0.37268(7) 0.41803(6) 0.0372(4) Uani 1 1 d . . . . .
O5 O 0.41636(12) 0.25865(18) 0.66217(8) 0.1016(13) Uani 1 1 d . . . . .
N5 N 0.77648(11) 0.20895(7) 0.62302(6) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.98281(13) 0.18765(9) 0.74775(8) 0.0268(4) Uani 1 1 d . . . . .
H5 H 0.986498 0.184291 0.779742 0.032 Uiso 1 1 calc R U . . .
O6 O 0.44632(10) 0.32102(8) 0.51205(6) 0.0354(4) Uani 1 1 d . . . . .
N6 N 0.67203(10) 0.26285(8) 0.60019(6) 0.0244(4) Uani 1 1 d . . . . .
C6 C 0.92928(12) 0.22422(9) 0.72905(7) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.896901 0.244397 0.749165 0.028 Uiso 1 1 calc R U . . .
N9 N 1.08169(13) 0.11666(9) 0.73813(8) 0.0403(5) Uani 1 1 d . . . . .
O9 O 0.9287(3) 0.44538(16) 0.34330(11) 0.1102(13) Uani 1 1 d . . . . .
N3 N 0.90464(10) 0.30107(7) 0.59779(6) 0.0221(3) Uani 1 1 d . . . . .
C3 C 1.02571(13) 0.16473(9) 0.67310(8) 0.0281(4) Uani 1 1 d . . . . .
H3 H 1.058631 0.144973 0.653008 0.034 Uiso 1 1 calc R U . . .
O3 O 0.72639(9) 0.18840(7) 0.43116(6) 0.0299(3) Uani 1 1 d . . . . .
C10 C 0.91137(13) 0.36237(9) 0.71560(8) 0.0286(5) Uani 1 1 d . . . . .
H10 H 0.919433 0.330119 0.733274 0.034 Uiso 1 1 calc R U . . .
O10 O 0.76414(16) 0.53587(12) 0.38445(9) 0.0680(7) Uani 1 1 d . . . . .
C11 C 0.94576(15) 0.41049(10) 0.72956(9) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.976049 0.411641 0.756433 0.044 Uiso 1 1 calc R U . . .
C12 C 0.93506(17) 0.45783(11) 0.70318(10) 0.0427(6) Uani 1 1 d . . . . .
H12 H 0.959781 0.491434 0.711332 0.051 Uiso 1 1 calc R U . . .
C14 C 0.85245(13) 0.40504(9) 0.65323(8) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.88897(16) 0.45543(10) 0.66576(10) 0.0383(6) Uani 1 1 d . . . . .
H13 H 0.881169 0.487574 0.647924 0.046 Uiso 1 1 calc R U . . .
C15 C 0.79820(14) 0.44021(9) 0.58338(8) 0.0285(5) Uani 1 1 d . . . . .
C17 C 0.85558(17) 0.48206(13) 0.51741(11) 0.0504(8) Uani 1 1 d . . . . .
C16 C 0.86216(15) 0.44896(11) 0.55607(10) 0.0416(6) Uani 1 1 d . . . . .
H16 H 0.910589 0.432517 0.563529 0.050 Uiso 1 1 calc R U . . .
C19 C 0.78549(17) 0.50714(11) 0.50699(10) 0.0449(7) Uani 1 1 d . . . . .
H19 H 0.781178 0.530242 0.481117 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9211(2) 0.5251(2) 0.45555(17) 0.108(2) Uani 1 1 d . . . . .
H18A H 0.968814 0.521270 0.437702 0.161 Uiso 1 1 calc R U . . .
H18B H 0.918589 0.562400 0.468366 0.161 Uiso 1 1 calc R U . . .
H18C H 0.875973 0.518938 0.435998 0.161 Uiso 1 1 calc R U . . .
C22 C 0.72650(15) 0.46518(10) 0.57297(9) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.682386 0.459558 0.591730 0.040 Uiso 1 1 calc R U . . .
C21 C 0.58658(19) 0.51480(15) 0.54584(12) 0.0587(9) Uani 1 1 d . . . . .
H21A H 0.542702 0.533356 0.531181 0.088 Uiso 1 1 calc R U . . .
H21B H 0.593187 0.529339 0.576574 0.088 Uiso 1 1 calc R U . . .
H21C H 0.576443 0.475048 0.547306 0.088 Uiso 1 1 calc R U . . .
C20 C 0.72183(16) 0.49819(10) 0.53466(9) 0.0370(6) Uani 1 1 d . . . . .
C23 C 0.98164(12) 0.31001(9) 0.60464(8) 0.0262(4) Uani 1 1 d . . . . .
H23 H 1.000738 0.309583 0.634831 0.031 Uiso 1 1 calc R U . . .
C27 C 0.87540(12) 0.30807(9) 0.55519(7) 0.0226(4) Uani 1 1 d . . . . .
C26 C 0.92726(14) 0.31258(10) 0.51802(8) 0.0300(5) Uani 1 1 d . . . . .
H26 H 0.907854 0.311487 0.487915 0.036 Uiso 1 1 calc R U . . .
C25 C 1.00509(14) 0.31850(10) 0.52555(8) 0.0329(5) Uani 1 1 d . . . . .
H25 H 1.039930 0.321819 0.500748 0.039 Uiso 1 1 calc R U . . .
C24 C 1.03322(13) 0.31965(10) 0.57003(8) 0.0306(5) Uani 1 1 d . . . . .
H24 H 1.086437 0.326882 0.576107 0.037 Uiso 1 1 calc R U . . .
C7 C 1.13169(17) 0.08533(12) 0.70891(11) 0.0478(7) Uani 1 1 d . . . . .
H7A H 1.100171 0.064600 0.687123 0.072 Uiso 1 1 calc R U . . .
H7B H 1.162580 0.059570 0.727079 0.072 Uiso 1 1 calc R U . . .
H7C H 1.166437 0.110423 0.692575 0.072 Uiso 1 1 calc R U . . .
O7 O 0.67103(13) 0.52847(8) 0.72950(7) 0.0482(5) Uani 1 1 d . . . . .
N7 N 0.74316(10) 0.27409(7) 0.70224(6) 0.0227(3) Uani 1 1 d . . . . .
C8 C 1.09881(18) 0.11718(12) 0.78636(10) 0.0458(7) Uani 1 1 d . . . . .
H8A H 1.138915 0.089650 0.793009 0.069 Uiso 1 1 calc R U . . .
H8B H 1.051592 0.108373 0.803423 0.069 Uiso 1 1 calc R U . . .
H8C H 1.117471 0.153848 0.795141 0.069 Uiso 1 1 calc R U . . .
O8 O 0.46875(12) 0.47361(9) 0.62907(8) 0.0518(5) Uani 1 1 d . . . . .
N8 N 0.67970(11) 0.34766(8) 0.66861(6) 0.0266(4) Uani 1 1 d . . . . .
C28 C 0.76223(12) 0.30418(9) 0.50914(7) 0.0233(4) Uani 1 1 d . . . . .
C29 C 0.76298(12) 0.25049(9) 0.49215(7) 0.0246(4) Uani 1 1 d . . . . .
H29 H 0.787663 0.221662 0.508525 0.030 Uiso 1 1 calc R U . . .
C30 C 0.72715(12) 0.23977(9) 0.45095(8) 0.0250(4) Uani 1 1 d . . . . .
C31 C 0.74886(16) 0.14264(10) 0.45908(9) 0.0371(5) Uani 1 1 d . . . . .
H31A H 0.741790 0.108174 0.442207 0.056 Uiso 1 1 calc R U . . .
H31B H 0.716566 0.141939 0.486407 0.056 Uiso 1 1 calc R U . . .
H31C H 0.803551 0.146538 0.467685 0.056 Uiso 1 1 calc R U . . .
C32 C 0.69025(13) 0.28145(9) 0.42684(7) 0.0271(4) Uani 1 1 d . . . . .
H32 H 0.665621 0.273645 0.398763 0.033 Uiso 1 1 calc R U . . .
C33 C 0.68985(14) 0.33475(9) 0.44433(8) 0.0279(4) Uani 1 1 d . . . . .
C34 C 0.6519(2) 0.42866(11) 0.43262(10) 0.0490(7) Uani 1 1 d . . . . .
H34A H 0.705327 0.442525 0.433239 0.073 Uiso 1 1 calc R U . . .
H34B H 0.629411 0.431043 0.463058 0.073 Uiso 1 1 calc R U . . .
H34C H 0.620930 0.450950 0.411611 0.073 Uiso 1 1 calc R U . . .
C35 C 0.72576(13) 0.34678(9) 0.48553(7) 0.0265(4) Uani 1 1 d . . . . .
H35 H 0.725389 0.383276 0.497268 0.032 Uiso 1 1 calc R U . . .
C36 C 0.80734(15) 0.15762(9) 0.62770(9) 0.0320(5) Uani 1 1 d . . . . .
H36 H 0.858409 0.154802 0.639652 0.038 Uiso 1 1 calc R U . . .
C37 C 0.76987(17) 0.10962(11) 0.61637(10) 0.0407(6) Uani 1 1 d . . . . .
H37 H 0.794188 0.074870 0.620916 0.049 Uiso 1 1 calc R U . . .
C38 C 0.69551(17) 0.11285(10) 0.59806(9) 0.0390(6) Uani 1 1 d . . . . .
H38 H 0.668378 0.080380 0.589424 0.047 Uiso 1 1 calc R U . . .
C39 C 0.66237(15) 0.16354(10) 0.59278(9) 0.0343(5) Uani 1 1 d . . . . .
H39 H 0.611647 0.166330 0.580333 0.041 Uiso 1 1 calc R U . . .
C40 C 0.70263(13) 0.21223(9) 0.60563(7) 0.0244(4) Uani 1 1 d . . . . .
C41 C 0.59050(13) 0.26889(10) 0.59424(8) 0.0270(4) Uani 1 1 d . . . . .
C42 C 0.54077(15) 0.25771(14) 0.62979(9) 0.0445(7) Uani 1 1 d . . . . .
H42 H 0.560283 0.242970 0.657344 0.053 Uiso 1 1 calc R U . . .
C43 C 0.46110(15) 0.26836(16) 0.62476(10) 0.0531(9) Uani 1 1 d . . . . .
C44 C 0.3373(2) 0.2790(3) 0.66029(14) 0.127(3) Uani 1 1 d . . . . .
H44A H 0.336798 0.315710 0.646362 0.191 Uiso 1 1 calc R U . . .
H44B H 0.316133 0.281339 0.691049 0.191 Uiso 1 1 calc R U . . .
H44C H 0.305474 0.253748 0.642196 0.191 Uiso 1 1 calc R U . . .
C45 C 0.43138(14) 0.28780(13) 0.58477(8) 0.0396(6) Uani 1 1 d . . . . .
H45 H 0.377063 0.293125 0.581214 0.048 Uiso 1 1 calc R U . . .
C46 C 0.48226(13) 0.29958(10) 0.54949(7) 0.0290(5) Uani 1 1 d . . . . .
C47 C 0.49403(16) 0.33430(12) 0.47421(8) 0.0389(6) Uani 1 1 d . . . . .
H47A H 0.521355 0.301097 0.463976 0.058 Uiso 1 1 calc R U . . .
H47B H 0.531993 0.362443 0.483047 0.058 Uiso 1 1 calc R U . . .
H47C H 0.461585 0.348517 0.449559 0.058 Uiso 1 1 calc R U . . .
C48 C 0.56158(13) 0.29068(9) 0.55348(7) 0.0256(4) Uani 1 1 d . . . . .
H48 H 0.595653 0.299142 0.529138 0.031 Uiso 1 1 calc R U . . .
C49 C 0.74233(13) 0.23286(9) 0.73329(8) 0.0262(4) Uani 1 1 d . . . . .
H49 H 0.779017 0.203830 0.730202 0.031 Uiso 1 1 calc R U . . .
C50 C 0.69131(14) 0.23088(10) 0.76893(8) 0.0326(5) Uani 1 1 d . . . . .
H50 H 0.692919 0.201311 0.790035 0.039 Uiso 1 1 calc R U . . .
C51 C 0.63683(14) 0.27336(11) 0.77352(8) 0.0337(5) Uani 1 1 d . . . . .
H51 H 0.601936 0.273674 0.798439 0.040 Uiso 1 1 calc R U . . .
C52 C 0.63431(14) 0.31435(10) 0.74183(8) 0.0323(5) Uani 1 1 d . . . . .
H52 H 0.597804 0.343515 0.744810 0.039 Uiso 1 1 calc R U . . .
C53 C 0.68619(12) 0.31348(9) 0.70438(7) 0.0243(4) Uani 1 1 d . . . . .
C54 C 0.63878(13) 0.39838(10) 0.67335(8) 0.0295(5) Uani 1 1 d . . . . .
C55 C 0.67055(15) 0.43939(10) 0.69993(8) 0.0338(5) Uani 1 1 d . . . . .
H55 H 0.717221 0.432758 0.716208 0.041 Uiso 1 1 calc R U . . .
C56 C 0.63384(16) 0.49078(11) 0.70284(9) 0.0370(5) Uani 1 1 d . . . . .
C57 C 0.6337(2) 0.58034(11) 0.73630(10) 0.0492(7) Uani 1 1 d . . . . .
H57A H 0.629686 0.599805 0.707304 0.074 Uiso 1 1 calc R U . . .
H57B H 0.664268 0.602568 0.757567 0.074 Uiso 1 1 calc R U . . .
H57C H 0.581643 0.574311 0.748720 0.074 Uiso 1 1 calc R U . . .
C58 C 0.56612(16) 0.50093(11) 0.67893(9) 0.0397(6) Uani 1 1 d . . . . .
H58 H 0.541170 0.535809 0.680931 0.048 Uiso 1 1 calc R U . . .
C59 C 0.53510(15) 0.45925(12) 0.65190(9) 0.0399(6) Uani 1 1 d . . . . .
C60 C 0.43309(19) 0.43195(15) 0.60161(14) 0.0622(9) Uani 1 1 d . . . . .
H60A H 0.385700 0.446765 0.587830 0.093 Uiso 1 1 calc R U . . .
H60B H 0.419960 0.400021 0.620489 0.093 Uiso 1 1 calc R U . . .
H60C H 0.469236 0.420559 0.577732 0.093 Uiso 1 1 calc R U . . .
C61 C 0.57022(14) 0.40778(11) 0.64884(9) 0.0355(5) Uani 1 1 d . . . . .
H61 H 0.548290 0.379547 0.630537 0.043 Uiso 1 1 calc R U . . .
C62 C 0.8383(5) 0.3876(5) 0.3694(4) 0.251(7) Uani 1 1 d . . . . .
H62A H 0.842371 0.350680 0.356033 0.377 Uiso 1 1 calc R U . . .
H62B H 0.802344 0.410014 0.351460 0.377 Uiso 1 1 calc R U . . .
H62C H 0.818757 0.384471 0.400521 0.377 Uiso 1 1 calc R U . . .
C63 C 0.9104(3) 0.4122(2) 0.36987(18) 0.0973(17) Uani 1 1 d . . . . .
C64 C 0.9654(5) 0.3939(3) 0.4052(3) 0.158(3) Uani 1 1 d . . . . .
H64A H 0.976186 0.354423 0.401432 0.237 Uiso 1 1 calc R U . . .
H64B H 0.942548 0.400222 0.435194 0.237 Uiso 1 1 calc R U . . .
H64C H 1.013904 0.414757 0.402574 0.237 Uiso 1 1 calc R U . . .
C65 C 0.8564(3) 0.5770(2) 0.33610(16) 0.0872(14) Uani 1 1 d . . . . .
H65A H 0.876150 0.559573 0.308437 0.131 Uiso 1 1 calc R U . . .
H65B H 0.892352 0.569771 0.361153 0.131 Uiso 1 1 calc R U . . .
H65C H 0.851854 0.616855 0.331379 0.131 Uiso 1 1 calc R U . . .
C66 C 0.7797(2) 0.55400(14) 0.34711(11) 0.0553(8) Uani 1 1 d . . . . .
C67 C 0.7211(3) 0.5521(2) 0.31029(14) 0.0884(14) Uani 1 1 d . . . . .
H67A H 0.713174 0.589343 0.298212 0.133 Uiso 1 1 calc R U . . .
H67B H 0.671959 0.537941 0.322295 0.133 Uiso 1 1 calc R U . . .
H67C H 0.739583 0.527789 0.286054 0.133 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N7 2.0981(18) . ?
Ru1 N1 2.1061(17) . ?
Ru1 N3 2.1174(17) . ?
Ru1 N5 2.1567(17) . ?
Ru1 C1 2.179(2) . ?
Ru1 Ru2 2.3414(2) . ?
O1 C17 1.369(4) . ?
O1 C18 1.429(4) . ?
N1 C10 1.358(3) . ?
N1 C14 1.371(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.412(3) . ?
O2 C20 1.378(3) . ?
O2 C21 1.417(4) . ?
Ru2 N6 2.0197(18) . ?
Ru2 N2 2.0350(18) . ?
Ru2 N8 2.0442(18) . ?
Ru2 N4 2.0470(18) . ?
N2 C14 1.345(3) . ?
N2 C15 1.420(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
N4 C27 1.347(3) . ?
N4 C28 1.416(3) . ?
C4 N9 1.390(3) . ?
C4 C5 1.404(3) . ?
C4 C3 1.406(3) . ?
O4 C33 1.370(3) . ?
O4 C34 1.423(3) . ?
O5 C43 1.367(3) . ?
O5 C44 1.449(5) . ?
N5 C36 1.360(3) . ?
N5 C40 1.374(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
O6 C46 1.369(3) . ?
O6 C47 1.424(3) . ?
N6 C40 1.345(3) . ?
N6 C41 1.422(3) . ?
C6 H6 0.9500 . ?
N9 C7 1.436(4) . ?
N9 C8 1.454(4) . ?
O9 C63 1.167(5) . ?
N3 C23 1.359(3) . ?
N3 C27 1.365(3) . ?
C3 H3 0.9500 . ?
O3 C30 1.375(3) . ?
O3 C31 1.435(3) . ?
C10 C11 1.371(3) . ?
C10 H10 0.9500 . ?
O10 C66 1.217(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(4) . ?
C12 H12 0.9500 . ?
C14 C13 1.423(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.381(4) . ?
C15 C22 1.409(3) . ?
C17 C19 1.386(4) . ?
C17 C16 1.400(4) . ?
C16 H16 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C20 1.388(4) . ?
C22 H22 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C27 C26 1.419(3) . ?
C26 C25 1.366(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.400(4) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O7 C56 1.365(3) . ?
O7 C57 1.426(3) . ?
N7 C49 1.356(3) . ?
N7 C53 1.370(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O8 C59 1.371(3) . ?
O8 C60 1.433(4) . ?
N8 C53 1.347(3) . ?
N8 C54 1.424(3) . ?
C28 C29 1.395(3) . ?
C28 C35 1.395(3) . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C32 1.389(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C35 1.395(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.372(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.364(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.420(3) . ?
C39 H39 0.9500 . ?
C41 C42 1.381(3) . ?
C41 C48 1.405(3) . ?
C42 C43 1.404(4) . ?
C42 H42 0.9500 . ?
C43 C45 1.370(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 C48 1.388(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 C50 1.371(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.399(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.365(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.422(3) . ?
C52 H52 0.9500 . ?
C54 C55 1.379(4) . ?
C54 C61 1.403(3) . ?
C55 C56 1.399(3) . ?
C55 H55 0.9500 . ?
C56 C58 1.385(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.394(4) . ?
C58 H58 0.9500 . ?
C59 C61 1.389(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C62 C63 1.379(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.478(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.469(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.484(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
N7 Ru1 N1 92.19(7) . . ?
N7 Ru1 N3 171.28(7) . . ?
N1 Ru1 N3 83.75(7) . . ?
N7 Ru1 N5 85.17(7) . . ?
N1 Ru1 N5 173.34(7) . . ?
N3 Ru1 N5 98.02(7) . . ?
N7 Ru1 C1 99.17(7) . . ?
N1 Ru1 C1 95.47(7) . . ?
N3 Ru1 C1 88.91(7) . . ?
N5 Ru1 C1 90.99(7) . . ?
N7 Ru1 Ru2 87.59(5) . . ?
N1 Ru1 Ru2 87.65(5) . . ?
N3 Ru1 Ru2 84.55(5) . . ?
N5 Ru1 Ru2 86.13(5) . . ?
C1 Ru1 Ru2 172.41(6) . . ?
C17 O1 C18 117.2(3) . . ?
C10 N1 C14 118.30(18) . . ?
C10 N1 Ru1 122.97(15) . . ?
C14 N1 Ru1 118.35(14) . . ?
C6 C1 C2 113.36(18) . . ?
C6 C1 Ru1 125.23(15) . . ?
C2 C1 Ru1 121.10(15) . . ?
C20 O2 C21 117.2(2) . . ?
N6 Ru2 N2 179.65(8) . . ?
N6 Ru2 N8 90.45(8) . . ?
N2 Ru2 N8 89.20(8) . . ?
N6 Ru2 N4 90.00(7) . . ?
N2 Ru2 N4 90.35(7) . . ?
N8 Ru2 N4 177.40(7) . . ?
N6 Ru2 Ru1 91.20(5) . . ?
N2 Ru2 Ru1 88.81(5) . . ?
N8 Ru2 Ru1 87.89(5) . . ?
N4 Ru2 Ru1 89.55(5) . . ?
C14 N2 C15 122.00(19) . . ?
C14 N2 Ru2 121.72(14) . . ?
C15 N2 Ru2 115.57(14) . . ?
C3 C2 C1 124.2(2) . . ?
C3 C2 H2 117.9 . . ?
C1 C2 H2 117.9 . . ?
C27 N4 C28 118.71(18) . . ?
C27 N4 Ru2 117.84(14) . . ?
C28 N4 Ru2 123.33(14) . . ?
N9 C4 C5 121.5(2) . . ?
N9 C4 C3 121.9(2) . . ?
C5 C4 C3 116.6(2) . . ?
C33 O4 C34 117.86(19) . . ?
C43 O5 C44 116.1(3) . . ?
C36 N5 C40 116.91(19) . . ?
C36 N5 Ru1 123.41(15) . . ?
C40 N5 Ru1 118.77(14) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C46 O6 C47 117.29(19) . . ?
C40 N6 C41 119.69(18) . . ?
C40 N6 Ru2 121.29(14) . . ?
C41 N6 Ru2 118.41(15) . . ?
C5 C6 C1 124.2(2) . . ?
C5 C6 H6 117.9 . . ?
C1 C6 H6 117.9 . . ?
C4 N9 C7 120.2(2) . . ?
C4 N9 C8 119.8(2) . . ?
C7 N9 C8 118.1(2) . . ?
C23 N3 C27 118.51(18) . . ?
C23 N3 Ru1 121.98(15) . . ?
C27 N3 Ru1 119.38(14) . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C30 O3 C31 116.94(18) . . ?
N1 C10 C11 123.7(2) . . ?
N1 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 118.3(2) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N2 C14 N1 116.87(19) . . ?
N2 C14 C13 123.4(2) . . ?
N1 C14 C13 119.6(2) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C16 C15 C22 120.4(2) . . ?
C16 C15 N2 120.2(2) . . ?
C22 C15 N2 119.0(2) . . ?
O1 C17 C19 124.5(3) . . ?
O1 C17 C16 115.2(3) . . ?
C19 C17 C16 120.2(3) . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C20 C19 C17 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 C15 118.4(2) . . ?
C20 C22 H22 120.8 . . ?
C15 C22 H22 120.8 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C20 C19 114.1(2) . . ?
O2 C20 C22 124.2(3) . . ?
C19 C20 C22 121.7(2) . . ?
N3 C23 C24 123.2(2) . . ?
N3 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
N4 C27 N3 116.74(18) . . ?
N4 C27 C26 123.8(2) . . ?
N3 C27 C26 119.33(19) . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
N9 C7 H7A 109.5 . . ?
N9 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N9 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C56 O7 C57 117.4(2) . . ?
C49 N7 C53 118.33(19) . . ?
C49 N7 Ru1 123.77(15) . . ?
C53 N7 Ru1 117.89(14) . . ?
N9 C8 H8A 109.5 . . ?
N9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C59 O8 C60 117.1(2) . . ?
C53 N8 C54 119.68(18) . . ?
C53 N8 Ru2 120.90(14) . . ?
C54 N8 Ru2 119.15(15) . . ?
C29 C28 C35 121.0(2) . . ?
C29 C28 N4 117.98(19) . . ?
C35 C28 N4 121.0(2) . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
O3 C30 C29 123.1(2) . . ?
O3 C30 C32 115.9(2) . . ?
C29 C30 C32 121.1(2) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 119.1(2) . . ?
C30 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
O4 C33 C32 114.5(2) . . ?
O4 C33 C35 124.5(2) . . ?
C32 C33 C35 121.0(2) . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C33 118.7(2) . . ?
C28 C35 H35 120.6 . . ?
C33 C35 H35 120.6 . . ?
N5 C36 C37 124.6(2) . . ?
N5 C36 H36 117.7 . . ?
C37 C36 H36 117.7 . . ?
C36 C37 C38 118.7(2) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
N6 C40 N5 117.40(18) . . ?
N6 C40 C39 122.3(2) . . ?
N5 C40 C39 120.2(2) . . ?
C42 C41 C48 120.3(2) . . ?
C42 C41 N6 119.9(2) . . ?
C48 C41 N6 119.6(2) . . ?
C41 C42 C43 119.3(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
O5 C43 C45 123.0(3) . . ?
O5 C43 C42 115.7(2) . . ?
C45 C43 C42 121.3(2) . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 C46 118.7(2) . . ?
C43 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
O6 C46 C48 124.9(2) . . ?
O6 C46 C45 113.4(2) . . ?
C48 C46 C45 121.6(2) . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 C41 118.7(2) . . ?
C46 C48 H48 120.7 . . ?
C41 C48 H48 120.7 . . ?
N7 C49 C50 123.5(2) . . ?
N7 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C49 C50 C51 118.5(2) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C52 C51 C50 119.4(2) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 120.1(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
N8 C53 N7 116.86(19) . . ?
N8 C53 C52 123.3(2) . . ?
N7 C53 C52 119.7(2) . . ?
C55 C54 C61 120.7(2) . . ?
C55 C54 N8 118.8(2) . . ?
C61 C54 N8 120.4(2) . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
O7 C56 C58 124.7(2) . . ?
O7 C56 C55 114.8(2) . . ?
C58 C56 C55 120.5(2) . . ?
O7 C57 H57A 109.5 . . ?
O7 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O7 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 C59 119.1(2) . . ?
C56 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
O8 C59 C61 124.0(3) . . ?
O8 C59 C58 114.6(2) . . ?
C61 C59 C58 121.4(2) . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 C54 118.6(2) . . ?
C59 C61 H61 120.7 . . ?
C54 C61 H61 120.7 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O9 C63 C62 122.4(7) . . ?
O9 C63 C64 120.7(7) . . ?
C62 C63 C64 117.0(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O10 C66 C65 122.4(4) . . ?
O10 C66 C67 120.2(4) . . ?
C65 C66 C67 117.4(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_LAM_1_37_0m
_database_code_depnum_ccdc_archive 'CCDC 2123254'
loop_
_audit_author_name
_audit_author_address
'Lyndsy A. Miller-Clark'
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H61 N8 O10 Ru2, C4 H8 O2'
_chemical_formula_sum            'C64 H69 N8 O12 Ru2'
_chemical_formula_weight         1344.41

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                   12.3210(4)
_cell_length_b                   12.9177(5)
_cell_length_c                   19.6606(7)
_cell_angle_alpha                108.3490(19)
_cell_angle_beta                 91.745(2)
_cell_angle_gamma                92.703(2)
_cell_volume                     2963.37(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.2892
_cell_measurement_theta_max      33.0698

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            126265
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         33.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22582
_reflns_number_gt                17207
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXM (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Four high error low angle reflections (0 -1 1, 1 0 1, -1 0 1, and 1 1 0) 
were removed using OMIT commands.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+2.2329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22582
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.26877(2) 0.26127(2) 0.09145(2) 0.01249(3) Uani 1 1 d . . . . .
Ru2 Ru 0.22065(2) 0.32205(2) 0.21123(2) 0.01217(3) Uani 1 1 d . . . . .
O1 O 0.33456(14) -0.02618(12) -0.18447(8) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.47069(14) 0.33020(12) -0.14212(8) 0.0285(3) Uani 1 1 d . . . . .
O3 O 0.17743(12) 0.66787(13) 0.45682(7) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.51871(12) 0.74380(12) 0.37069(8) 0.0253(3) Uani 1 1 d . . . . .
O5 O -0.09113(16) 0.45657(14) 0.40723(8) 0.0372(4) Uani 1 1 d . . . . .
O6 O -0.14375(14) 0.65367(13) 0.24243(8) 0.0319(3) Uani 1 1 d . . . . .
O7 O 0.12061(14) 0.19369(14) 0.44976(8) 0.0331(4) Uani 1 1 d . . . . .
O8 O -0.11739(13) -0.03317(14) 0.25271(8) 0.0335(4) Uani 1 1 d . . . . .
O9 O 0.36350(13) 0.46273(12) 0.49796(7) 0.0245(3) Uani 1 1 d . . . . .
O10 O 0.51274(13) 0.11721(12) 0.39651(7) 0.0250(3) Uani 1 1 d . . . . .
O11 O 0.20152(13) 0.92513(13) 0.41117(8) 0.0303(3) Uani 1 1 d . . . . .
O12 O 0.24706(16) 0.86567(15) 0.29612(9) 0.0409(4) Uani 1 1 d . . . . .
N1 N 0.22828(12) 0.41926(12) 0.08977(8) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.24983(12) 0.48035(12) 0.21351(8) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.10127(12) 0.21869(12) 0.06344(8) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.06307(12) 0.32582(12) 0.17828(8) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.29988(12) 0.11150(12) 0.10727(8) 0.0149(3) Uani 1 1 d . . . . .
N6 N 0.19471(12) 0.16289(12) 0.20708(8) 0.0161(3) Uani 1 1 d . . . . .
N7 N 0.43461(12) 0.30632(12) 0.12999(8) 0.0150(3) Uani 1 1 d . . . . .
N8 N 0.37769(12) 0.32094(12) 0.24412(7) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.31554(13) 0.21279(14) -0.02121(9) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.36955(15) 0.29121(15) -0.04660(9) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.376661 0.365530 -0.017244 0.023 Uiso 1 1 calc R U . . .
C3 C 0.41258(16) 0.26051(16) -0.11443(10) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.39972(16) 0.15387(16) -0.15962(10) 0.0210(4) Uani 1 1 d . . . . .
H4 H 0.428842 0.133695 -0.205854 0.025 Uiso 1 1 calc R U . . .
C5 C 0.34356(16) 0.07701(15) -0.13618(10) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.30348(15) 0.10575(15) -0.06736(9) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.267329 0.051240 -0.051782 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2654(2) -0.10525(18) -0.16764(13) 0.0355(5) Uani 1 1 d . . . . .
H7A H 0.257577 -0.172127 -0.208926 0.053 Uiso 1 1 calc R U . . .
H7B H 0.193729 -0.076254 -0.156177 0.053 Uiso 1 1 calc R U . . .
H7C H 0.297192 -0.121792 -0.126221 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5005(2) 0.43574(19) -0.09555(13) 0.0393(6) Uani 1 1 d . . . . .
H8A H 0.541911 0.476787 -0.121415 0.059 Uiso 1 1 calc R U . . .
H8B H 0.545437 0.430442 -0.054922 0.059 Uiso 1 1 calc R U . . .
H8C H 0.434868 0.473531 -0.077850 0.059 Uiso 1 1 calc R U . . .
C9 C 0.18934(16) 0.43766(16) 0.02942(10) 0.0206(3) Uani 1 1 d . . . . .
H9 H 0.177588 0.376888 -0.012996 0.025 Uiso 1 1 calc R U . . .
C10 C 0.16604(19) 0.53880(17) 0.02620(11) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.137364 0.547554 -0.016926 0.033 Uiso 1 1 calc R U . . .
C11 C 0.18577(19) 0.62930(17) 0.08855(11) 0.0273(4) Uani 1 1 d . . . . .
H11 H 0.175142 0.701024 0.087238 0.033 Uiso 1 1 calc R U . . .
C12 C 0.22032(17) 0.61328(15) 0.15097(10) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.234431 0.673955 0.193193 0.026 Uiso 1 1 calc R U . . .
C13 C 0.23510(14) 0.50558(14) 0.15256(9) 0.0158(3) Uani 1 1 d . . . . .
C14 C 0.28154(15) 0.56308(14) 0.27925(9) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.38533(15) 0.61588(15) 0.28800(9) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.432165 0.602423 0.249037 0.021 Uiso 1 1 calc R U . . .
C16 C 0.41833(15) 0.68857(15) 0.35512(10) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.35094(16) 0.70887(15) 0.41300(10) 0.0200(3) Uani 1 1 d . . . . .
H17 H 0.374745 0.758682 0.458438 0.024 Uiso 1 1 calc R U . . .
C18 C 0.24916(16) 0.65557(15) 0.40333(10) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.21288(15) 0.58327(15) 0.33604(9) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.141926 0.548452 0.329419 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2191(2) 0.7224(2) 0.52876(11) 0.0364(5) Uani 1 1 d . . . . .
H20A H 0.283552 0.686855 0.538657 0.055 Uiso 1 1 calc R U . . .
H20B H 0.163303 0.718551 0.562494 0.055 Uiso 1 1 calc R U . . .
H20C H 0.238966 0.799089 0.534320 0.055 Uiso 1 1 calc R U . . .
C21 C 0.59734(18) 0.7152(2) 0.31713(11) 0.0297(5) Uani 1 1 d . . . . .
H21A H 0.607969 0.636737 0.304106 0.045 Uiso 1 1 calc R U . . .
H21B H 0.666474 0.756464 0.335905 0.045 Uiso 1 1 calc R U . . .
H21C H 0.571594 0.732630 0.274592 0.045 Uiso 1 1 calc R U . . .
C22 C 0.06350(16) 0.15453(18) -0.00282(11) 0.0261(4) Uani 1 1 d . . . . .
H22 H 0.115306 0.121802 -0.036639 0.031 Uiso 1 1 calc R U . . .
C23 C -0.04467(18) 0.1340(2) -0.02401(11) 0.0331(5) Uani 1 1 d . . . . .
H23 H -0.066416 0.088020 -0.071000 0.040 Uiso 1 1 calc R U . . .
C24 C -0.12209(16) 0.18171(18) 0.02457(11) 0.0267(4) Uani 1 1 d . . . . .
H24 H -0.197537 0.168942 0.011368 0.032 Uiso 1 1 calc R U . . .
C25 C -0.08715(15) 0.24724(16) 0.09158(10) 0.0210(4) Uani 1 1 d . . . . .
H25 H -0.138947 0.280762 0.125168 0.025 Uiso 1 1 calc R U . . .
C26 C 0.02531(14) 0.26590(14) 0.11169(9) 0.0159(3) Uani 1 1 d . . . . .
C27 C -0.00553(14) 0.39945(15) 0.22488(9) 0.0182(3) Uani 1 1 d . . . . .
C28 C -0.04450(15) 0.48699(16) 0.20522(10) 0.0213(4) Uani 1 1 d . . . . .
H28 H -0.032083 0.493205 0.159168 0.026 Uiso 1 1 calc R U . . .
C29 C -0.10177(16) 0.56453(16) 0.25470(11) 0.0229(4) Uani 1 1 d . . . . .
C30 C -0.11764(17) 0.55784(17) 0.32339(11) 0.0262(4) Uani 1 1 d . . . . .
H30 H -0.155029 0.612413 0.357046 0.031 Uiso 1 1 calc R U . . .
C31 C -0.07866(17) 0.47147(18) 0.34197(10) 0.0253(4) Uani 1 1 d . . . . .
C32 C -0.02391(16) 0.39017(16) 0.29223(10) 0.0222(4) Uani 1 1 d . . . . .
H32 H 0.000376 0.329343 0.304516 0.027 Uiso 1 1 calc R U . . .
C33 C -0.1024(2) 0.5525(2) 0.46792(12) 0.0357(5) Uani 1 1 d . . . . .
H33A H -0.039242 0.603776 0.472664 0.054 Uiso 1 1 calc R U . . .
H33B H -0.106686 0.531574 0.511587 0.054 Uiso 1 1 calc R U . . .
H33C H -0.168786 0.587412 0.460814 0.054 Uiso 1 1 calc R U . . .
C34 C -0.1374(3) 0.6616(2) 0.17190(14) 0.0448(7) Uani 1 1 d . . . . .
H34A H -0.174910 0.596917 0.137317 0.067 Uiso 1 1 calc R U . . .
H34B H -0.060911 0.665940 0.160203 0.067 Uiso 1 1 calc R U . . .
H34C H -0.171996 0.727298 0.169709 0.067 Uiso 1 1 calc R U . . .
C35 C 0.37257(14) 0.04278(15) 0.06895(9) 0.0173(3) Uani 1 1 d . . . . .
H35 H 0.410519 0.064076 0.033693 0.021 Uiso 1 1 calc R U . . .
C36 C 0.39447(16) -0.05532(16) 0.07806(10) 0.0207(3) Uani 1 1 d . . . . .
H36 H 0.445779 -0.100632 0.049794 0.025 Uiso 1 1 calc R U . . .
C37 C 0.33902(16) -0.08673(15) 0.13022(10) 0.0207(3) Uani 1 1 d . . . . .
H37 H 0.350472 -0.155205 0.136838 0.025 Uiso 1 1 calc R U . . .
C38 C 0.26791(15) -0.01768(15) 0.17174(10) 0.0192(3) Uani 1 1 d . . . . .
H38 H 0.229753 -0.038482 0.207117 0.023 Uiso 1 1 calc R U . . .
C39 C 0.25142(14) 0.08502(14) 0.16175(9) 0.0150(3) Uani 1 1 d . . . . .
C40 C 0.12780(15) 0.13439(14) 0.25722(9) 0.0170(3) Uani 1 1 d . . . . .
C41 C 0.03506(16) 0.06536(16) 0.23255(10) 0.0210(4) Uani 1 1 d . . . . .
H41 H 0.016728 0.036645 0.182595 0.025 Uiso 1 1 calc R U . . .
C42 C -0.03059(16) 0.03869(16) 0.28155(10) 0.0217(4) Uani 1 1 d . . . . .
C43 C -0.00628(17) 0.08194(17) 0.35540(10) 0.0235(4) Uani 1 1 d . . . . .
H43 H -0.052396 0.064934 0.388744 0.028 Uiso 1 1 calc R U . . .
C44 C 0.08680(17) 0.15023(16) 0.37869(10) 0.0223(4) Uani 1 1 d . . . . .
C45 C 0.15415(16) 0.17728(16) 0.33050(10) 0.0213(4) Uani 1 1 d . . . . .
H45 H 0.217439 0.224517 0.347424 0.026 Uiso 1 1 calc R U . . .
C46 C 0.0593(2) 0.1617(2) 0.50093(12) 0.0378(6) Uani 1 1 d . . . . .
H46A H -0.014897 0.185464 0.499969 0.057 Uiso 1 1 calc R U . . .
H46B H 0.093722 0.195595 0.548947 0.057 Uiso 1 1 calc R U . . .
H46C H 0.057064 0.082004 0.489049 0.057 Uiso 1 1 calc R U . . .
C47 C -0.19151(18) -0.0562(2) 0.30082(13) 0.0340(5) Uani 1 1 d . . . . .
H47A H -0.251371 -0.105948 0.273418 0.051 Uiso 1 1 calc R U . . .
H47B H -0.220595 0.011970 0.330269 0.051 Uiso 1 1 calc R U . . .
H47C H -0.153652 -0.090473 0.331929 0.051 Uiso 1 1 calc R U . . .
C48 C 0.51982(15) 0.30609(16) 0.08719(10) 0.0196(3) Uani 1 1 d . . . . .
H48 H 0.504445 0.284959 0.036881 0.024 Uiso 1 1 calc R U . . .
C49 C 0.62625(16) 0.33421(18) 0.11159(11) 0.0238(4) Uani 1 1 d . . . . .
H49 H 0.682008 0.332462 0.078985 0.029 Uiso 1 1 calc R U . . .
C50 C 0.65065(16) 0.36544(17) 0.18542(11) 0.0233(4) Uani 1 1 d . . . . .
H50 H 0.722617 0.389523 0.204345 0.028 Uiso 1 1 calc R U . . .
C51 C 0.56856(15) 0.36053(16) 0.22983(10) 0.0205(3) Uani 1 1 d . . . . .
H51 H 0.584230 0.379005 0.279989 0.025 Uiso 1 1 calc R U . . .
C52 C 0.45968(14) 0.32801(14) 0.20173(9) 0.0149(3) Uani 1 1 d . . . . .
C53 C 0.40271(14) 0.31131(15) 0.31302(9) 0.0156(3) Uani 1 1 d . . . . .
C54 C 0.45030(15) 0.21698(15) 0.31764(9) 0.0184(3) Uani 1 1 d . . . . .
H54 H 0.470022 0.162151 0.275652 0.022 Uiso 1 1 calc R U . . .
C55 C 0.46788(15) 0.20563(16) 0.38494(10) 0.0191(3) Uani 1 1 d . . . . .
C56 C 0.43902(15) 0.28564(16) 0.44741(10) 0.0199(3) Uani 1 1 d . . . . .
H56 H 0.450831 0.276553 0.493115 0.024 Uiso 1 1 calc R U . . .
C57 C 0.39304(15) 0.37800(15) 0.44120(9) 0.0188(3) Uani 1 1 d . . . . .
C58 C 0.37389(15) 0.39136(15) 0.37405(9) 0.0175(3) Uani 1 1 d . . . . .
H58 H 0.341418 0.454765 0.370380 0.021 Uiso 1 1 calc R U . . .
C59 C 0.3822(2) 0.45331(19) 0.56761(10) 0.0300(5) Uani 1 1 d . . . . .
H59A H 0.343497 0.386748 0.570274 0.045 Uiso 1 1 calc R U . . .
H59B H 0.355555 0.517051 0.603675 0.045 Uiso 1 1 calc R U . . .
H59C H 0.460302 0.449656 0.576762 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5274(2) 0.02595(18) 0.33404(11) 0.0297(4) Uani 1 1 d . . . . .
H60A H 0.457683 0.002700 0.306797 0.044 Uiso 1 1 calc R U . . .
H60B H 0.554064 -0.034527 0.348624 0.044 Uiso 1 1 calc R U . . .
H60C H 0.580326 0.047257 0.303960 0.044 Uiso 1 1 calc R U . . .
C61 C 0.0743(2) 0.8072(2) 0.32662(15) 0.0396(6) Uani 1 1 d . . . . .
H61A H 0.046130 0.801907 0.278402 0.059 Uiso 1 1 calc R U . . .
H61B H 0.023921 0.846229 0.362127 0.059 Uiso 1 1 calc R U . . .
H61C H 0.081385 0.733678 0.329887 0.059 Uiso 1 1 calc R U . . .
C62 C 0.18290(19) 0.86790(18) 0.34100(12) 0.0287(4) Uani 1 1 d . . . . .
C63 C 0.3056(2) 0.98776(19) 0.42828(13) 0.0336(5) Uani 1 1 d . . . . .
H63A H 0.306291 1.047804 0.407011 0.040 Uiso 1 1 calc R U . . .
H63B H 0.365079 0.940055 0.408198 0.040 Uiso 1 1 calc R U . . .
C64 C 0.3221(2) 1.0340(2) 0.50875(15) 0.0469(7) Uani 1 1 d . . . . .
H64A H 0.390682 1.078830 0.520957 0.070 Uiso 1 1 calc R U . . .
H64B H 0.324747 0.974037 0.529199 0.070 Uiso 1 1 calc R U . . .
H64C H 0.261701 1.079180 0.528368 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N5 2.1044(15) . ?
Ru1 N3 2.1209(15) . ?
Ru1 N1 2.1337(15) . ?
Ru1 N7 2.1456(15) . ?
Ru1 C1 2.2066(17) . ?
Ru1 Ru2 2.3406(2) . ?
Ru2 N8 2.0234(15) . ?
Ru2 N4 2.0357(15) . ?
Ru2 N6 2.0412(15) . ?
Ru2 N2 2.0456(15) . ?
O1 C5 1.369(2) . ?
O1 C7 1.424(3) . ?
O2 C3 1.375(2) . ?
O2 C8 1.407(3) . ?
O3 C18 1.370(2) . ?
O3 C20 1.434(3) . ?
O4 C16 1.374(2) . ?
O4 C21 1.426(3) . ?
O5 C31 1.368(3) . ?
O5 C33 1.440(3) . ?
O6 C29 1.369(3) . ?
O6 C34 1.426(3) . ?
O7 C44 1.375(2) . ?
O7 C46 1.425(3) . ?
O8 C42 1.366(2) . ?
O8 C47 1.422(3) . ?
O9 C57 1.367(2) . ?
O9 C59 1.425(2) . ?
O10 C55 1.370(2) . ?
O10 C60 1.433(2) . ?
O11 C62 1.351(3) . ?
O11 C63 1.455(3) . ?
O12 C62 1.197(3) . ?
N1 C9 1.359(2) . ?
N1 C13 1.376(2) . ?
N2 C13 1.346(2) . ?
N2 C14 1.423(2) . ?
N3 C22 1.359(2) . ?
N3 C26 1.375(2) . ?
N4 C26 1.349(2) . ?
N4 C27 1.426(2) . ?
N5 C35 1.361(2) . ?
N5 C39 1.368(2) . ?
N6 C39 1.354(2) . ?
N6 C40 1.427(2) . ?
N7 C48 1.365(2) . ?
N7 C52 1.371(2) . ?
N8 C52 1.347(2) . ?
N8 C53 1.425(2) . ?
C1 C6 1.393(2) . ?
C1 C2 1.412(2) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.371(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(2) . ?
C12 H12 0.9500 . ?
C14 C19 1.387(2) . ?
C14 C15 1.400(3) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(2) . ?
C25 H25 0.9500 . ?
C27 C32 1.391(3) . ?
C27 C28 1.405(3) . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.372(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.424(2) . ?
C38 H38 0.9500 . ?
C40 C41 1.391(3) . ?
C40 C45 1.393(2) . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(3) . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.374(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.427(2) . ?
C51 H51 0.9500 . ?
C53 C58 1.384(2) . ?
C53 C54 1.404(3) . ?
C54 C55 1.388(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(3) . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(2) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.491(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 C64 1.508(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N5 Ru1 N3 94.27(6) . . ?
N5 Ru1 N1 172.08(6) . . ?
N3 Ru1 N1 84.31(6) . . ?
N5 Ru1 N7 84.34(6) . . ?
N3 Ru1 N7 174.63(6) . . ?
N1 Ru1 N7 96.36(6) . . ?
N5 Ru1 C1 95.68(6) . . ?
N3 Ru1 C1 93.59(6) . . ?
N1 Ru1 C1 92.18(6) . . ?
N7 Ru1 C1 91.71(6) . . ?
N5 Ru1 Ru2 87.05(4) . . ?
N3 Ru1 Ru2 87.25(4) . . ?
N1 Ru1 Ru2 85.11(4) . . ?
N7 Ru1 Ru2 87.50(4) . . ?
C1 Ru1 Ru2 177.07(5) . . ?
N8 Ru2 N4 179.05(6) . . ?
N8 Ru2 N6 90.35(6) . . ?
N4 Ru2 N6 90.60(6) . . ?
N8 Ru2 N2 88.85(6) . . ?
N4 Ru2 N2 90.21(6) . . ?
N6 Ru2 N2 178.49(6) . . ?
N8 Ru2 Ru1 90.19(4) . . ?
N4 Ru2 Ru1 89.86(4) . . ?
N6 Ru2 Ru1 88.84(4) . . ?
N2 Ru2 Ru1 89.88(4) . . ?
C5 O1 C7 117.27(16) . . ?
C3 O2 C8 117.41(16) . . ?
C18 O3 C20 116.90(17) . . ?
C16 O4 C21 117.45(15) . . ?
C31 O5 C33 117.32(19) . . ?
C29 O6 C34 117.41(17) . . ?
C44 O7 C46 117.69(18) . . ?
C42 O8 C47 117.61(17) . . ?
C57 O9 C59 116.70(16) . . ?
C55 O10 C60 116.28(15) . . ?
C62 O11 C63 114.57(18) . . ?
C9 N1 C13 117.74(15) . . ?
C9 N1 Ru1 122.58(12) . . ?
C13 N1 Ru1 119.56(11) . . ?
C13 N2 C14 120.63(15) . . ?
C13 N2 Ru2 119.10(11) . . ?
C14 N2 Ru2 120.24(11) . . ?
C22 N3 C26 117.22(16) . . ?
C22 N3 Ru1 123.28(13) . . ?
C26 N3 Ru1 119.20(11) . . ?
C26 N4 C27 119.86(15) . . ?
C26 N4 Ru2 121.12(12) . . ?
C27 N4 Ru2 118.85(11) . . ?
C35 N5 C39 117.98(15) . . ?
C35 N5 Ru1 122.82(12) . . ?
C39 N5 Ru1 119.03(12) . . ?
C39 N6 C40 119.30(15) . . ?
C39 N6 Ru2 119.48(11) . . ?
C40 N6 Ru2 120.78(11) . . ?
C48 N7 C52 116.63(15) . . ?
C48 N7 Ru1 124.54(12) . . ?
C52 N7 Ru1 118.58(11) . . ?
C52 N8 C53 118.98(14) . . ?
C52 N8 Ru2 121.25(11) . . ?
C53 N8 Ru2 119.77(11) . . ?
C6 C1 C2 117.51(16) . . ?
C6 C1 Ru1 123.28(12) . . ?
C2 C1 Ru1 118.96(12) . . ?
C3 C2 C1 120.57(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
O2 C3 C4 114.36(16) . . ?
O2 C3 C2 124.52(17) . . ?
C4 C3 C2 121.12(17) . . ?
C3 C4 C5 118.74(17) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
O1 C5 C4 114.70(17) . . ?
O1 C5 C6 124.53(17) . . ?
C4 C5 C6 120.74(17) . . ?
C1 C6 C5 121.24(17) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 123.83(17) . . ?
N1 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 118.17(18) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.53(18) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.83(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C13 N1 116.24(15) . . ?
N2 C13 C12 123.63(16) . . ?
N1 C13 C12 120.02(16) . . ?
C19 C14 C15 120.76(16) . . ?
C19 C14 N2 119.33(16) . . ?
C15 C14 N2 119.65(16) . . ?
C16 C15 C14 118.48(17) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
O4 C16 C15 123.92(17) . . ?
O4 C16 C17 114.51(16) . . ?
C15 C16 C17 121.56(17) . . ?
C18 C17 C16 119.04(16) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O3 C18 C17 123.82(16) . . ?
O3 C18 C19 115.45(17) . . ?
C17 C18 C19 120.73(17) . . ?
C14 C19 C18 119.41(17) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 124.20(19) . . ?
N3 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C24 118.89(18) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 118.57(18) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.92(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
N4 C26 N3 116.94(15) . . ?
N4 C26 C25 122.81(16) . . ?
N3 C26 C25 120.20(15) . . ?
C32 C27 C28 120.73(17) . . ?
C32 C27 N4 119.42(17) . . ?
C28 C27 N4 119.52(16) . . ?
C29 C28 C27 118.59(18) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
O6 C29 C28 124.45(19) . . ?
O6 C29 C30 114.42(18) . . ?
C28 C29 C30 121.09(19) . . ?
C31 C30 C29 119.61(18) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O5 C31 C30 124.21(19) . . ?
O5 C31 C32 115.4(2) . . ?
C30 C31 C32 120.41(19) . . ?
C27 C32 C31 119.49(19) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 124.11(17) . . ?
N5 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C35 C36 C37 118.09(17) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 119.47(17) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.00(17) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
N6 C39 N5 116.99(15) . . ?
N6 C39 C38 122.85(16) . . ?
N5 C39 C38 120.02(16) . . ?
C41 C40 C45 120.26(16) . . ?
C41 C40 N6 119.61(16) . . ?
C45 C40 N6 120.12(16) . . ?
C42 C41 C40 119.49(17) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
O8 C42 C41 115.71(17) . . ?
O8 C42 C43 123.14(17) . . ?
C41 C42 C43 121.14(18) . . ?
C44 C43 C42 118.32(17) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
O7 C44 C43 123.14(17) . . ?
O7 C44 C45 115.38(18) . . ?
C43 C44 C45 121.47(17) . . ?
C44 C45 C40 119.32(17) . . ?
C44 C45 H45 120.3 . . ?
C40 C45 H45 120.3 . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 H47A 109.5 . . ?
O8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C48 C49 124.75(17) . . ?
N7 C48 H48 117.6 . . ?
C49 C48 H48 117.6 . . ?
C48 C49 C50 118.54(18) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C51 C50 C49 118.51(17) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C52 120.81(17) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
N8 C52 N7 117.58(15) . . ?
N8 C52 C51 122.01(15) . . ?
N7 C52 C51 120.37(16) . . ?
C58 C53 C54 120.92(16) . . ?
C58 C53 N8 119.80(16) . . ?
C54 C53 N8 119.16(15) . . ?
C55 C54 C53 118.50(16) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
O10 C55 C54 124.10(17) . . ?
O10 C55 C56 114.42(16) . . ?
C54 C55 C56 121.47(17) . . ?
C57 C56 C55 118.70(16) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
O9 C57 C56 124.35(16) . . ?
O9 C57 C58 114.59(17) . . ?
C56 C57 C58 121.06(17) . . ?
C53 C58 C57 119.34(17) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O12 C62 O11 123.5(2) . . ?
O12 C62 C61 124.4(2) . . ?
O11 C62 C61 112.1(2) . . ?
O11 C63 C64 108.7(2) . . ?
O11 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
O11 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
C6 C1 C2 C3 -2.5(3) . . . . ?
Ru1 C1 C2 C3 171.83(14) . . . . ?
C8 O2 C3 C4 -171.0(2) . . . . ?
C8 O2 C3 C2 8.5(3) . . . . ?
C1 C2 C3 O2 -176.82(18) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
O2 C3 C4 C5 179.13(18) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C7 O1 C5 C4 -171.6(2) . . . . ?
C7 O1 C5 C6 10.2(3) . . . . ?
C3 C4 C5 O1 179.81(18) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
Ru1 C1 C6 C5 -173.90(14) . . . . ?
O1 C5 C6 C1 -179.84(18) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C13 N1 C9 C10 6.2(3) . . . . ?
Ru1 N1 C9 C10 -177.77(17) . . . . ?
N1 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -4.2(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C14 N2 C13 N1 166.16(16) . . . . ?
Ru2 N2 C13 N1 -16.1(2) . . . . ?
C14 N2 C13 C12 -17.6(3) . . . . ?
Ru2 N2 C13 C12 160.15(15) . . . . ?
C9 N1 C13 N2 165.40(17) . . . . ?
Ru1 N1 C13 N2 -10.8(2) . . . . ?
C9 N1 C13 C12 -11.0(3) . . . . ?
Ru1 N1 C13 C12 172.89(14) . . . . ?
C11 C12 C13 N2 -167.73(19) . . . . ?
C11 C12 C13 N1 8.3(3) . . . . ?
C13 N2 C14 C19 118.02(19) . . . . ?
Ru2 N2 C14 C19 -59.7(2) . . . . ?
C13 N2 C14 C15 -67.8(2) . . . . ?
Ru2 N2 C14 C15 114.44(16) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
N2 C14 C15 C16 -173.68(16) . . . . ?
C21 O4 C16 C15 -7.4(3) . . . . ?
C21 O4 C16 C17 171.16(18) . . . . ?
C14 C15 C16 O4 178.83(17) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
O4 C16 C17 C18 -178.64(17) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C20 O3 C18 C17 -12.3(3) . . . . ?
C20 O3 C18 C19 167.44(19) . . . . ?
C16 C17 C18 O3 178.68(18) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C15 C14 C19 C18 -1.5(3) . . . . ?
N2 C14 C19 C18 172.63(16) . . . . ?
O3 C18 C19 C14 -177.94(17) . . . . ?
C17 C18 C19 C14 1.8(3) . . . . ?
C26 N3 C22 C23 -0.3(3) . . . . ?
Ru1 N3 C22 C23 -173.89(19) . . . . ?
N3 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C27 N4 C26 N3 163.66(16) . . . . ?
Ru2 N4 C26 N3 -11.6(2) . . . . ?
C27 N4 C26 C25 -18.9(3) . . . . ?
Ru2 N4 C26 C25 165.91(14) . . . . ?
C22 N3 C26 N4 177.34(17) . . . . ?
Ru1 N3 C26 N4 -8.8(2) . . . . ?
C22 N3 C26 C25 -0.2(3) . . . . ?
Ru1 N3 C26 C25 173.68(14) . . . . ?
C24 C25 C26 N4 -176.82(19) . . . . ?
C24 C25 C26 N3 0.6(3) . . . . ?
C26 N4 C27 C32 124.57(19) . . . . ?
Ru2 N4 C27 C32 -60.1(2) . . . . ?
C26 N4 C27 C28 -61.9(2) . . . . ?
Ru2 N4 C27 C28 113.42(16) . . . . ?
C32 C27 C28 C29 0.1(3) . . . . ?
N4 C27 C28 C29 -173.29(17) . . . . ?
C34 O6 C29 C28 6.4(3) . . . . ?
C34 O6 C29 C30 -175.6(2) . . . . ?
C27 C28 C29 O6 179.83(18) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
O6 C29 C30 C31 -179.91(19) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C33 O5 C31 C30 -27.1(3) . . . . ?
C33 O5 C31 C32 154.2(2) . . . . ?
C29 C30 C31 O5 -179.1(2) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C28 C27 C32 C31 -2.3(3) . . . . ?
N4 C27 C32 C31 171.14(17) . . . . ?
O5 C31 C32 C27 -178.77(18) . . . . ?
C30 C31 C32 C27 2.4(3) . . . . ?
C39 N5 C35 C36 4.9(3) . . . . ?
Ru1 N5 C35 C36 -179.96(14) . . . . ?
N5 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 -2.1(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C40 N6 C39 N5 169.61(15) . . . . ?
Ru2 N6 C39 N5 -18.0(2) . . . . ?
C40 N6 C39 C38 -14.8(3) . . . . ?
Ru2 N6 C39 C38 157.67(14) . . . . ?
C35 N5 C39 N6 168.62(16) . . . . ?
Ru1 N5 C39 N6 -6.7(2) . . . . ?
C35 N5 C39 C38 -7.1(2) . . . . ?
Ru1 N5 C39 C38 177.57(12) . . . . ?
C37 C38 C39 N6 -170.52(17) . . . . ?
C37 C38 C39 N5 5.0(3) . . . . ?
C39 N6 C40 C41 -67.9(2) . . . . ?
Ru2 N6 C40 C41 119.75(16) . . . . ?
C39 N6 C40 C45 113.4(2) . . . . ?
Ru2 N6 C40 C45 -59.0(2) . . . . ?
C45 C40 C41 C42 -0.6(3) . . . . ?
N6 C40 C41 C42 -179.30(17) . . . . ?
C47 O8 C42 C41 -175.2(2) . . . . ?
C47 O8 C42 C43 6.2(3) . . . . ?
C40 C41 C42 O8 -177.30(18) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
O8 C42 C43 C44 177.0(2) . . . . ?
C41 C42 C43 C44 -1.6(3) . . . . ?
C46 O7 C44 C43 3.4(3) . . . . ?
C46 O7 C44 C45 -175.2(2) . . . . ?
C42 C43 C44 O7 -177.37(19) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
O7 C44 C45 C40 178.23(18) . . . . ?
C43 C44 C45 C40 -0.3(3) . . . . ?
C41 C40 C45 C44 0.1(3) . . . . ?
N6 C40 C45 C44 178.78(17) . . . . ?
C52 N7 C48 C49 -5.4(3) . . . . ?
Ru1 N7 C48 C49 -179.57(16) . . . . ?
N7 C48 C49 C50 0.1(3) . . . . ?
C48 C49 C50 C51 3.8(3) . . . . ?
C49 C50 C51 C52 -2.2(3) . . . . ?
C53 N8 C52 N7 161.99(16) . . . . ?
Ru2 N8 C52 N7 -17.3(2) . . . . ?
C53 N8 C52 C51 -20.2(3) . . . . ?
Ru2 N8 C52 C51 160.49(14) . . . . ?
C48 N7 C52 N8 -175.35(16) . . . . ?
Ru1 N7 C52 N8 -0.8(2) . . . . ?
C48 N7 C52 C51 6.8(3) . . . . ?
Ru1 N7 C52 C51 -178.65(13) . . . . ?
C50 C51 C52 N8 179.00(18) . . . . ?
C50 C51 C52 N7 -3.3(3) . . . . ?
C52 N8 C53 C58 118.38(19) . . . . ?
Ru2 N8 C53 C58 -62.3(2) . . . . ?
C52 N8 C53 C54 -65.6(2) . . . . ?
Ru2 N8 C53 C54 113.73(16) . . . . ?
C58 C53 C54 C55 0.0(3) . . . . ?
N8 C53 C54 C55 -175.98(16) . . . . ?
C60 O10 C55 C54 -9.0(3) . . . . ?
C60 O10 C55 C56 170.35(18) . . . . ?
C53 C54 C55 O10 179.43(17) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
O10 C55 C56 C57 -179.97(17) . . . . ?
C54 C55 C56 C57 -0.6(3) . . . . ?
C59 O9 C57 C56 0.0(3) . . . . ?
C59 O9 C57 C58 -179.54(17) . . . . ?
C55 C56 C57 O9 -178.59(18) . . . . ?
C55 C56 C57 C58 0.9(3) . . . . ?
C54 C53 C58 C57 0.3(3) . . . . ?
N8 C53 C58 C57 176.26(16) . . . . ?
O9 C57 C58 C53 178.79(16) . . . . ?
C56 C57 C58 C53 -0.8(3) . . . . ?
C63 O11 C62 O12 1.9(3) . . . . ?
C63 O11 C62 C61 -178.89(19) . . . . ?
C62 O11 C63 C64 -172.1(2) . . . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_LAM_1_43_0m
_database_code_depnum_ccdc_archive 'CCDC 2123250'
loop_
_audit_author_name
_audit_author_address
'Lyndsy A. Miller-Clark'
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-09 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         'C62 H65 N8 O8 Ru2'
_chemical_formula_sum            'C62 H65 N8 O8 Ru2'
_chemical_formula_weight         1252.36

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      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'

_cell_length_a                   12.4116(2)
_cell_length_b                   12.4116(2)
_cell_length_c                   18.2620(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2813.22(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      3.2194
_cell_measurement_theta_max      33.1777

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5576
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            26336
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         33.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5388
_reflns_number_gt                5138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;

_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The Ru2(DiMeOap)4 paddlewheel backbone is present on a four-fold 
rotational axis, resulting in three-quarters of the molecule being
symmetry created. The -C6H4-tBu aryl ligand was also present on the
four-fold axis, however it also presented with two-fold disorder
of the phenyl ring and four-fold disorder of the tert-butyl ligand. 
The only atoms included in this disorder were C15 - C16 and C19 - C21, 
the phenyl/tBu atoms not along the four-fold axis (generated with 
PART -1 commands).

A SIMU command was used to restrain the Uij components of the ADPs
of the ring/tBu to be similar (C14 - C21). An EADP command was used 
to constrain the ADPs of the Ru2 and C14 atoms to be identical. Two 
SADI commands were used on the tBu moeity to restrain the tBu's 
bonds and angles to be identical.

Four high error angles (0 1 1, 0 1 -1, 0 0 2, 5 5 0) were omitted from
refinement using an OMIT command.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.7158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5388
_refine_ls_number_parameters     217
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.252
_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 0.000000 0.000000 0.55282(2) 0.01365(8) Uani 1 4 d S T P . .
Ru2 Ru 0.000000 0.000000 0.68028(2) 0.01315(7) Uani 1 4 d S T P A .
O1 O 0.46265(18) 0.1427(3) 0.48158(12) 0.0449(6) Uani 1 1 d . . . . .
O2 O 0.1917(2) 0.2012(2) 0.30177(12) 0.0473(6) Uani 1 1 d . . . . .
N1 N 0.09544(15) 0.13314(15) 0.55578(11) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.1731(2) 0.15098(19) 0.50026(13) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.02766(15) 0.16737(14) 0.67138(10) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.2819(2) 0.1439(2) 0.51653(14) 0.0255(5) Uani 1 1 d . . . . .
H2 H 0.304791 0.132665 0.565576 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3577(2) 0.1535(3) 0.46037(16) 0.0304(5) Uani 1 1 d . . . . .
C4 C 0.3250(2) 0.1719(3) 0.38888(16) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.376519 0.178391 0.350688 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2148(2) 0.1807(2) 0.37385(14) 0.0298(5) Uani 1 1 d . . . . .
C6 C 0.1377(2) 0.1691(2) 0.42820(13) 0.0231(4) Uani 1 1 d . . . . .
H6 H 0.063018 0.173390 0.417059 0.028 Uiso 1 1 calc R U . . .
C7 C 0.08517(15) 0.20271(15) 0.6130(2) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.1233(2) 0.31090(18) 0.6108(2) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.172639 0.332678 0.573884 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0887(3) 0.3829(2) 0.66180(15) 0.0324(6) Uani 1 1 d . . . . .
H9 H 0.112330 0.455653 0.660050 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0182(3) 0.3490(2) 0.71675(16) 0.0344(6) Uani 1 1 d . . . . .
H10 H -0.010954 0.398988 0.750773 0.041 Uiso 1 1 calc R U . . .
C11 C -0.0081(2) 0.2413(2) 0.72045(13) 0.0268(5) Uani 1 1 d . . . . .
H11 H -0.053330 0.217717 0.759203 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5425(3) 0.1460(4) 0.4257(2) 0.0537(10) Uani 1 1 d . . . . .
H12A H 0.525189 0.092756 0.387849 0.081 Uiso 1 1 calc R U . . .
H12B H 0.613119 0.129433 0.446896 0.081 Uiso 1 1 calc R U . . .
H12C H 0.544189 0.218096 0.403844 0.081 Uiso 1 1 calc R U . . .
C13 C 0.0826(3) 0.2134(4) 0.28254(17) 0.0470(8) Uani 1 1 d . . . . .
H13A H 0.076873 0.226362 0.229749 0.070 Uiso 1 1 calc R U . . .
H13B H 0.051981 0.274722 0.309203 0.070 Uiso 1 1 calc R U . . .
H13C H 0.043073 0.147731 0.295291 0.070 Uiso 1 1 calc R U . . .
C14 C 0.000000 0.000000 0.8011(2) 0.01315(7) Uani 1 4 d S T P . .
C15 C 0.0529(4) 0.0792(4) 0.8409(3) 0.0214(8) Uani 0.5 1 d . . P A -1
H15 H 0.089464 0.135117 0.815484 0.026 Uiso 0.5 1 calc R U P A -1
C16 C 0.0536(4) 0.0788(4) 0.9176(3) 0.0247(9) Uani 0.5 1 d . . P A -1
H16 H 0.091725 0.134052 0.942637 0.030 Uiso 0.5 1 calc R U P A -1
C17 C 0.000000 0.000000 0.9589(2) 0.0257(10) Uani 1 4 d S T P . .
C18 C 0.000000 0.000000 1.0424(3) 0.0391(13) Uani 1 4 d DS TU P A .
C19 C 0.1100(13) -0.013(3) 1.0734(9) 0.054(4) Uani 0.25 1 d D U P A -1
H19A H 0.159021 0.038341 1.049441 0.081 Uiso 0.25 1 calc R U P A -1
H19B H 0.135306 -0.086306 1.065026 0.081 Uiso 0.25 1 calc R U P A -1
H19C H 0.108136 0.002084 1.126096 0.081 Uiso 0.25 1 calc R U P A -1
C20 C -0.081(3) -0.0821(19) 1.0718(9) 0.049(4) Uani 0.25 1 d D U P A -1
H20A H -0.152175 -0.067802 1.050733 0.074 Uiso 0.25 1 calc R U P A -1
H20B H -0.084930 -0.076276 1.125282 0.074 Uiso 0.25 1 calc R U P A -1
H20C H -0.057815 -0.154956 1.058347 0.074 Uiso 0.25 1 calc R U P A -1
C21 C -0.046(2) 0.1150(11) 1.0676(8) 0.039(3) Uani 0.25 1 d D U P A -1
H21A H 0.002439 0.172030 1.050362 0.059 Uiso 0.25 1 calc R U P A -1
H21B H -0.050205 0.117352 1.121202 0.059 Uiso 0.25 1 calc R U P A -1
H21C H -0.117802 0.125771 1.046798 0.059 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0339(18) 2 ?
Ru1 N1 2.0339(18) 4 ?
Ru1 N1 2.0339(18) 3 ?
Ru1 N1 2.0339(18) . ?
Ru1 Ru2 2.3277(4) . ?
Ru2 N2 2.1117(18) . ?
Ru2 N2 2.1117(18) 2 ?
Ru2 N2 2.1117(18) 3 ?
Ru2 N2 2.1117(18) 4 ?
Ru2 C14 2.207(4) . ?
O1 C3 1.365(3) . ?
O1 C12 1.423(4) . ?
O2 C5 1.371(3) . ?
O2 C13 1.407(4) . ?
N1 C7 1.361(4) . ?
N1 C1 1.416(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.406(3) . ?
N2 C7 1.356(4) . ?
N2 C11 1.357(3) . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(3) . ?
C8 C9 1.360(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.387(5) . ?
C15 C16 1.401(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.525(7) . ?
C18 C19 1.486(13) . ?
C18 C20 1.529(14) . ?
C18 C21 1.604(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
N1 Ru1 N1 89.960(3) 2 4 ?
N1 Ru1 N1 89.960(3) 2 3 ?
N1 Ru1 N1 176.96(11) 4 3 ?
N1 Ru1 N1 176.96(11) 2 . ?
N1 Ru1 N1 89.960(3) 4 . ?
N1 Ru1 N1 89.959(3) 3 . ?
N1 Ru1 Ru2 88.48(6) 2 . ?
N1 Ru1 Ru2 88.48(6) 4 . ?
N1 Ru1 Ru2 88.48(6) 3 . ?
N1 Ru1 Ru2 88.48(6) . . ?
N2 Ru2 N2 171.17(10) . 2 ?
N2 Ru2 N2 89.660(8) . 3 ?
N2 Ru2 N2 89.661(8) 2 3 ?
N2 Ru2 N2 89.661(8) . 4 ?
N2 Ru2 N2 89.661(8) 2 4 ?
N2 Ru2 N2 171.17(10) 3 4 ?
N2 Ru2 C14 94.41(5) . . ?
N2 Ru2 C14 94.41(5) 2 . ?
N2 Ru2 C14 94.41(5) 3 . ?
N2 Ru2 C14 94.41(5) 4 . ?
N2 Ru2 Ru1 85.59(5) . . ?
N2 Ru2 Ru1 85.59(5) 2 . ?
N2 Ru2 Ru1 85.59(5) 3 . ?
N2 Ru2 Ru1 85.59(5) 4 . ?
C14 Ru2 Ru1 180.0 . . ?
C3 O1 C12 117.3(3) . . ?
C5 O2 C13 117.4(2) . . ?
C7 N1 C1 120.93(19) . . ?
C7 N1 Ru1 118.76(14) . . ?
C1 N1 Ru1 120.28(15) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 N1 118.9(2) . . ?
C7 N2 C11 118.2(2) . . ?
C7 N2 Ru2 117.66(14) . . ?
C11 N2 Ru2 124.16(16) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
O1 C3 C4 124.3(2) . . ?
O1 C3 C2 115.2(2) . . ?
C4 C3 C2 120.5(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O2 C5 C6 124.2(3) . . ?
O2 C5 C4 114.0(2) . . ?
C6 C5 C4 121.8(2) . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
N2 C7 N1 116.59(17) . . ?
N2 C7 C8 120.1(3) . . ?
N1 C7 C8 123.0(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 123.1(2) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Ru2 121.5(2) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 122.5(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 122.5(2) . . ?
C19 C18 C17 112.4(7) . . ?
C19 C18 C20 113.6(9) . . ?
C17 C18 C20 110.6(7) . . ?
C19 C18 C21 108.0(8) . . ?
C17 C18 C21 106.7(6) . . ?
C20 C18 C21 105.0(7) . . ?
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 . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_LAM_1_25_0m
_database_code_depnum_ccdc_archive 'CCDC 2123255'
loop_
_audit_author_name
_audit_author_address
'Lyndsy A. Miller-Clark'
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT260_LAM_1_25_0m         
;
PROBLEM: Large Average Ueq of Residue Including       C34      0.310 Check 
RESPONSE: C34 is part of a partially occupied pentane solvate that is also 
disordered around a two-fold axis.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H69 N8 O6 Ru2, 1.316(C5 H12)'
_chemical_formula_sum            'C70.57 H84.77 N8 O6 Ru2'
_chemical_formula_weight         1343.20

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.5619(12)
_cell_length_b                   34.317(6)
_cell_length_c                   18.756(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.369(6)
_cell_angle_gamma                90
_cell_volume                     6585.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5947
_cell_measurement_theta_min      2.3760
_cell_measurement_theta_max      28.2964

_exptl_crystal_description       blade
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             2801
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            43161
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8122
_reflns_number_gt                4883
_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       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The main crystallographic moiety was present on a two-fold rotation axis, 
resulting in half of the molecule being symmetry-created. Present in the
paddlewheel ligand backbone was isopropoxy disorder with the -CH(CH3)2
group present in two different positions. A SAME command was used to restrain
the minor disordered unit to have the same bond lengths and angles as the 
major moiety. Uij components of the ADPs for the disordered atoms were 
restrained to be similar (SIMU command). Subject to these conditions the 
occupancy ratio refined to 0.7678(4) to 0.2322(6). 

A pentane molecule present in the structure was refined as disordered
around a special position, since there is a small solvent channel filled 
with two overlapping pentane molecules. A SADI command was used to restrain 
the disordered unit to have the same bond lengths and angles, while a SIMU
command was used to restrain the uij components of the ADPs to be similar. 

The AFIX commands for C34 and C38 were changed to be a non-rotating sp3 
-CH3 group to prevent interactions with one of the disordered isopropoxy
moieties and the other half of the pentane moiety.

A high-error angle (0 0 2) was omitted from the refinement process through 
an OMIT command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8122
_refine_ls_number_parameters     444
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.996
_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 0.500000 0.79852(2) 0.250000 0.03245(13) Uani 1 2 d S T P . .
Ru2 Ru 0.500000 0.73013(2) 0.250000 0.03014(12) Uani 1 2 d S T P . .
O1 O 0.6868(5) 0.93940(11) 0.3626(3) 0.0892(13) Uani 1 1 d . . . . .
O2 O 0.3298(4) 0.59646(12) 0.3999(2) 0.0871(13) Uani 1 1 d . . . . .
O3 O 0.1668(4) 0.59916(11) 0.1133(2) 0.0756(10) Uani 1 1 d . U . . .
N1 N 0.4497(3) 0.79598(10) 0.35242(15) 0.0357(7) Uani 1 1 d . U . . .
N2 N 0.4009(3) 0.73037(10) 0.33009(16) 0.0358(7) Uani 1 1 d . U . . .
N3 N 0.3291(3) 0.73097(9) 0.17030(15) 0.0328(7) Uani 1 1 d . U . . .
N4 N 0.2958(3) 0.79436(10) 0.20416(15) 0.0335(7) Uani 1 1 d . U . . .
C1 C 0.500000 0.86187(17) 0.250000 0.0398(12) Uani 1 2 d S TU P . .
C2 C 0.5901(4) 0.88262(12) 0.3038(3) 0.0493(10) Uani 1 1 d . U . . .
H2 H 0.651773 0.868842 0.340668 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5906(6) 0.92279(16) 0.3042(3) 0.0686(14) Uani 1 1 d . U . . .
C4 C 0.500000 0.9437(2) 0.250000 0.073(2) Uani 1 2 d S TU P . .
H4 H 0.499999 0.971405 0.250001 0.087 Uiso 1 2 calc R U P . .
C5 C 0.6899(10) 0.9792(2) 0.3645(6) 0.163(4) Uani 1 1 d . . . . .
H5A H 0.717585 0.989079 0.321681 0.245 Uiso 1 1 calc R U . . .
H5B H 0.751906 0.987935 0.409695 0.245 Uiso 1 1 calc R U . . .
H5C H 0.602629 0.989271 0.363475 0.245 Uiso 1 1 calc R U . . .
C6 C 0.4461(4) 0.82773(14) 0.3948(2) 0.0481(10) Uani 1 1 d . U . . .
H6 H 0.473705 0.851889 0.379094 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4053(4) 0.82753(15) 0.4591(2) 0.0542(11) Uani 1 1 d . U . . .
H7 H 0.403299 0.850867 0.486025 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3677(4) 0.79263(15) 0.4831(2) 0.0511(11) Uani 1 1 d . U . . .
H8 H 0.342046 0.791301 0.528165 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3675(4) 0.75968(14) 0.44168(19) 0.0449(10) Uani 1 1 d . U . . .
H9 H 0.342023 0.735454 0.458308 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4052(3) 0.76148(12) 0.37387(18) 0.0355(8) Uani 1 1 d . U . . .
C11 C 0.3182(4) 0.69885(13) 0.3393(2) 0.0412(9) Uani 1 1 d . U . . .
C12 C 0.1842(4) 0.70444(15) 0.3234(2) 0.0475(10) Uani 1 1 d . U . . .
H12 H 0.147303 0.728967 0.306096 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1040(5) 0.67359(17) 0.3330(2) 0.0579(12) Uani 1 1 d . U . . .
H13 H 0.012034 0.677246 0.321446 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1545(5) 0.63864(17) 0.3585(2) 0.0632(13) Uani 1 1 d . U . . .
H14 H 0.098333 0.617944 0.364588 0.076 Uiso 1 1 calc R U . . .
C15 C 0.2885(5) 0.63319(16) 0.3757(3) 0.0619(13) Uani 1 1 d . U . . .
C16 C 0.3711(4) 0.66323(14) 0.3655(2) 0.0503(10) Uani 1 1 d . U . . .
H16 H 0.462900 0.659269 0.376565 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4611(7) 0.59209(18) 0.4452(4) 0.0874(19) Uani 1 1 d . U . . .
H17 H 0.523736 0.604905 0.420388 0.105 Uiso 1 1 calc R U . . .
C18 C 0.4732(7) 0.6109(2) 0.5204(3) 0.104(2) Uani 1 1 d . U . . .
H18A H 0.467344 0.639312 0.514855 0.155 Uiso 1 1 calc R U . . .
H18B H 0.557606 0.603956 0.553369 0.155 Uiso 1 1 calc R U . . .
H18C H 0.402393 0.601591 0.541294 0.155 Uiso 1 1 calc R U . . .
C19 C 0.4874(9) 0.5484(2) 0.4502(5) 0.132(3) Uani 1 1 d . U . . .
H19A H 0.474430 0.537560 0.400597 0.198 Uiso 1 1 calc R U . . .
H19B H 0.427036 0.535793 0.475222 0.198 Uiso 1 1 calc R U . . .
H19C H 0.577593 0.543665 0.478167 0.198 Uiso 1 1 calc R U . . .
C20 C 0.2103(4) 0.82253(13) 0.2127(2) 0.0398(9) Uani 1 1 d . U . . .
H20 H 0.242290 0.843869 0.244328 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0793(4) 0.82153(13) 0.1776(2) 0.0446(9) Uani 1 1 d . U . . .
H21 H 0.022312 0.841771 0.184790 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0321(4) 0.79029(14) 0.1315(2) 0.0444(9) Uani 1 1 d . U . . .
H22 H -0.056850 0.789650 0.104640 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1141(4) 0.76060(13) 0.1250(2) 0.0397(9) Uani 1 1 d . U . . .
H23 H 0.082085 0.739221 0.093463 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2475(3) 0.76145(11) 0.16503(17) 0.0325(8) Uani 1 1 d . U . . .
C25 C 0.2919(4) 0.69932(11) 0.12056(19) 0.0347(8) Uani 1 1 d . U . . .
C26 C 0.3025(4) 0.70298(13) 0.0478(2) 0.0413(9) Uani 1 1 d . U . . .
H26 H 0.332668 0.726622 0.031386 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2688(4) 0.67191(13) 0.0004(2) 0.0499(10) Uani 1 1 d . U . . .
H27 H 0.275493 0.674455 -0.048998 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2259(4) 0.63761(14) 0.0226(2) 0.0494(10) Uani 1 1 d . U . . .
H28 H 0.202853 0.616629 -0.011203 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2160(4) 0.63334(13) 0.0948(2) 0.0493(10) Uani 1 1 d . U . . .
C30 C 0.2494(4) 0.66456(13) 0.1434(2) 0.0428(9) Uani 1 1 d . U . . .
H30 H 0.242767 0.661871 0.192734 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1914(7) 0.58633(18) 0.1851(4) 0.0615(16) Uani 0.783(6) 1 d D U P A 1
H31 H 0.162520 0.607111 0.214935 0.074 Uiso 0.783(6) 1 calc R U P A 1
C32 C 0.1069(11) 0.5508(2) 0.1855(6) 0.097(3) Uani 0.783(6) 1 d D U P A 1
H32A H 0.015992 0.556988 0.160737 0.146 Uiso 0.783(6) 1 calc R U P A 1
H32B H 0.112214 0.543039 0.236423 0.146 Uiso 0.783(6) 1 calc R U P A 1
H32C H 0.137616 0.529398 0.159566 0.146 Uiso 0.783(6) 1 calc R U P A 1
C33 C 0.3315(8) 0.5779(2) 0.2188(5) 0.089(3) Uani 0.783(6) 1 d D U P A 1
H33A H 0.360369 0.556351 0.192361 0.134 Uiso 0.783(6) 1 calc R U P A 1
H33B H 0.342776 0.570693 0.270522 0.134 Uiso 0.783(6) 1 calc R U P A 1
H33C H 0.383851 0.601141 0.215645 0.134 Uiso 0.783(6) 1 calc R U P A 1
C31B C 0.135(3) 0.5629(7) 0.0845(14) 0.079(5) Uani 0.217(6) 1 d D U P A 2
H31B H 0.201323 0.555284 0.057265 0.094 Uiso 0.217(6) 1 calc R U P A 2
C32B C 0.140(4) 0.5332(9) 0.1440(17) 0.095(6) Uani 0.217(6) 1 d D U P A 2
H32D H 0.086593 0.510526 0.123265 0.143 Uiso 0.217(6) 1 calc R U P A 2
H32E H 0.105079 0.544652 0.183117 0.143 Uiso 0.217(6) 1 calc R U P A 2
H32F H 0.230271 0.524971 0.164289 0.143 Uiso 0.217(6) 1 calc R U P A 2
C33B C 0.006(3) 0.5645(8) 0.0303(14) 0.087(7) Uani 0.217(6) 1 d D U P A 2
H33D H 0.007777 0.584318 -0.007005 0.130 Uiso 0.217(6) 1 calc R U P A 2
H33E H -0.062113 0.571251 0.055719 0.130 Uiso 0.217(6) 1 calc R U P A 2
H33F H -0.014200 0.539046 0.006513 0.130 Uiso 0.217(6) 1 calc R U P A 2
C34 C 0.512(4) 0.5486(7) 0.7784(19) 0.353(16) Uani 0.658(8) 1 d D U P B -3
H34A H 0.548589 0.566314 0.819342 0.530 Uiso 0.658(8) 1 calc R U P B -3
H34B H 0.479492 0.525027 0.797331 0.530 Uiso 0.658(8) 1 calc R U P B -3
H34C H 0.580641 0.541473 0.753760 0.530 Uiso 0.658(8) 1 calc R U P B -3
C35 C 0.398(3) 0.5691(8) 0.7227(15) 0.289(14) Uani 0.658(8) 1 d D U P B -3
H35A H 0.335092 0.577113 0.750929 0.347 Uiso 0.658(8) 1 calc R U P B -3
H35B H 0.435277 0.593403 0.707772 0.347 Uiso 0.658(8) 1 calc R U P B -3
C36 C 0.319(2) 0.5508(7) 0.6529(14) 0.288(14) Uani 0.658(8) 1 d D U P B -3
H36A H 0.290356 0.524806 0.665412 0.345 Uiso 0.658(8) 1 calc R U P B -3
H36B H 0.377892 0.546625 0.619793 0.345 Uiso 0.658(8) 1 calc R U P B -3
C37 C 0.199(2) 0.5730(7) 0.6099(14) 0.288(14) Uani 0.658(8) 1 d D U P B -3
H37A H 0.227775 0.598116 0.593368 0.345 Uiso 0.658(8) 1 calc R U P B -3
H37B H 0.142500 0.578868 0.643491 0.345 Uiso 0.658(8) 1 calc R U P B -3
C38 C 0.115(3) 0.5508(9) 0.5411(17) 0.333(16) Uani 0.658(8) 1 d D U P B -3
H38A H 0.040649 0.566980 0.516794 0.500 Uiso 0.658(8) 1 calc R U P B -3
H38B H 0.169516 0.545497 0.506635 0.500 Uiso 0.658(8) 1 calc R U P B -3
H38C H 0.084083 0.526213 0.556850 0.500 Uiso 0.658(8) 1 calc R U P B -3


_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 N1 2.118(3) . ?
Ru1 N1 2.118(3) 2_655 ?
Ru1 N4 2.119(3) 2_655 ?
Ru1 N4 2.119(3) . ?
Ru1 C1 2.174(6) . ?
Ru1 Ru2 2.3467(8) . ?
Ru2 N2 2.033(3) 2_655 ?
Ru2 N2 2.033(3) . ?
Ru2 N3 2.038(3) . ?
Ru2 N3 2.038(3) 2_655 ?
O1 C5 1.368(8) . ?
O1 C3 1.415(7) . ?
O2 C15 1.374(7) . ?
O2 C17 1.443(8) . ?
O3 C29 1.362(5) . ?
O3 C31B 1.37(3) . ?
O3 C31 1.379(7) . ?
N1 C6 1.355(5) . ?
N1 C10 1.370(5) . ?
N2 C10 1.341(5) . ?
N2 C11 1.427(5) . ?
N3 C24 1.344(5) . ?
N3 C25 1.422(5) . ?
N4 C20 1.360(5) . ?
N4 C24 1.375(5) . ?
C1 C2 1.398(5) . ?
C1 C2 1.398(5) 2_655 ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(7) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9500 . ?
C11 C16 1.383(6) . ?
C11 C12 1.386(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.351(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C19 1.524(9) . ?
C17 C18 1.528(9) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(5) . ?
C23 H23 0.9500 . ?
C25 C30 1.380(5) . ?
C25 C26 1.403(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
C31 C33 1.487(10) . ?
C31 C32 1.512(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31B C33B 1.49(2) . ?
C31B C32B 1.503(19) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C35 1.55(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.50(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.57(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N1 Ru1 N1 175.28(19) . 2_655 ?
N1 Ru1 N4 95.07(11) . 2_655 ?
N1 Ru1 N4 84.61(11) 2_655 2_655 ?
N1 Ru1 N4 84.61(11) . . ?
N1 Ru1 N4 95.07(11) 2_655 . ?
N4 Ru1 N4 172.29(18) 2_655 . ?
N1 Ru1 C1 92.36(9) . . ?
N1 Ru1 C1 92.36(9) 2_655 . ?
N4 Ru1 C1 93.86(9) 2_655 . ?
N4 Ru1 C1 93.86(9) . . ?
N1 Ru1 Ru2 87.64(9) . . ?
N1 Ru1 Ru2 87.64(9) 2_655 . ?
N4 Ru1 Ru2 86.14(9) 2_655 . ?
N4 Ru1 Ru2 86.14(9) . . ?
C1 Ru1 Ru2 180.0 . . ?
N2 Ru2 N2 179.56(19) 2_655 . ?
N2 Ru2 N3 89.00(12) 2_655 . ?
N2 Ru2 N3 91.00(12) . . ?
N2 Ru2 N3 91.00(12) 2_655 2_655 ?
N2 Ru2 N3 89.00(12) . 2_655 ?
N3 Ru2 N3 178.39(18) . 2_655 ?
N2 Ru2 Ru1 89.78(9) 2_655 . ?
N2 Ru2 Ru1 89.78(9) . . ?
N3 Ru2 Ru1 89.19(9) . . ?
N3 Ru2 Ru1 89.20(9) 2_655 . ?
C5 O1 C3 115.5(6) . . ?
C15 O2 C17 118.0(4) . . ?
C29 O3 C31B 139.2(11) . . ?
C29 O3 C31 122.2(4) . . ?
C6 N1 C10 117.4(3) . . ?
C6 N1 Ru1 123.3(3) . . ?
C10 N1 Ru1 118.9(2) . . ?
C10 N2 C11 117.3(3) . . ?
C10 N2 Ru2 120.7(2) . . ?
C11 N2 Ru2 122.0(2) . . ?
C24 N3 C25 118.6(3) . . ?
C24 N3 Ru2 120.0(2) . . ?
C25 N3 Ru2 121.4(2) . . ?
C20 N4 C24 118.5(3) . . ?
C20 N4 Ru1 122.9(3) . . ?
C24 N4 Ru1 118.5(2) . . ?
C2 C1 C2 118.7(6) . 2_655 ?
C2 C1 Ru1 120.6(3) . . ?
C2 C1 Ru1 120.6(3) 2_655 . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 O1 114.1(5) . . ?
C4 C3 O1 125.6(5) . . ?
C3 C4 C3 118.7(7) . 2_655 ?
C3 C4 H4 120.7 . . ?
C3 C4 H4 120.7 2_655 . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 124.8(4) . . ?
N1 C6 H6 117.6 . . ?
C7 C6 H6 117.6 . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 N1 118.0(3) . . ?
N2 C10 C9 122.5(4) . . ?
N1 C10 C9 119.4(4) . . ?
C16 C11 C12 120.0(4) . . ?
C16 C11 N2 120.5(4) . . ?
C12 C11 N2 119.5(4) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O2 C15 C14 115.1(5) . . ?
O2 C15 C16 124.4(5) . . ?
C14 C15 C16 120.4(5) . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O2 C17 C19 105.8(5) . . ?
O2 C17 C18 110.3(6) . . ?
C19 C17 C18 112.7(6) . . ?
O2 C17 H17 109.3 . . ?
C19 C17 H17 109.3 . . ?
C18 C17 H17 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 123.0(4) . . ?
N4 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 118.6(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N3 C24 N4 117.0(3) . . ?
N3 C24 C23 123.8(4) . . ?
N4 C24 C23 119.1(3) . . ?
C30 C25 C26 119.4(4) . . ?
C30 C25 N3 121.0(3) . . ?
C26 C25 N3 119.6(3) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
O3 C29 C28 117.6(4) . . ?
O3 C29 C30 123.1(4) . . ?
C28 C29 C30 119.2(4) . . ?
C25 C30 C29 120.7(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O3 C31 C33 113.8(5) . . ?
O3 C31 C32 107.1(6) . . ?
C33 C31 C32 111.6(6) . . ?
O3 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C31B C33B 109(2) . . ?
O3 C31B C32B 111(2) . . ?
C33B C31B C32B 113(2) . . ?
O3 C31B H31B 107.7 . . ?
C33B C31B H31B 107.7 . . ?
C32B C31B H31B 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 125(3) . . ?
C36 C35 H35A 106.2 . . ?
C34 C35 H35A 106.2 . . ?
C36 C35 H35B 106.2 . . ?
C34 C35 H35B 106.2 . . ?
H35A C35 H35B 106.4 . . ?
C35 C36 C37 117(3) . . ?
C35 C36 H36A 107.9 . . ?
C37 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
C37 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C36 C37 C38 115(2) . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C2 C1 C2 C3 0.1(3) 2_655 . . . ?
Ru1 C1 C2 C3 -179.9(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 O1 179.4(4) . . . . ?
C5 O1 C3 C2 179.9(6) . . . . ?
C5 O1 C3 C4 -0.6(9) . . . . ?
C2 C3 C4 C3 0.1(3) . . . 2_655 ?
O1 C3 C4 C3 -179.4(6) . . . 2_655 ?
C10 N1 C6 C7 2.4(6) . . . . ?
Ru1 N1 C6 C7 175.4(4) . . . . ?
N1 C6 C7 C8 1.3(7) . . . . ?
C6 C7 C8 C9 -2.2(7) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C11 N2 C10 N1 -160.5(3) . . . . ?
Ru2 N2 C10 N1 15.8(5) . . . . ?
C11 N2 C10 C9 20.6(5) . . . . ?
Ru2 N2 C10 C9 -163.2(3) . . . . ?
C6 N1 C10 N2 176.1(3) . . . . ?
Ru1 N1 C10 N2 2.8(5) . . . . ?
C6 N1 C10 C9 -4.9(5) . . . . ?
Ru1 N1 C10 C9 -178.2(3) . . . . ?
C8 C9 C10 N2 -177.0(4) . . . . ?
C8 C9 C10 N1 4.1(6) . . . . ?
C10 N2 C11 C16 -113.4(4) . . . . ?
Ru2 N2 C11 C16 70.4(4) . . . . ?
C10 N2 C11 C12 65.1(4) . . . . ?
Ru2 N2 C11 C12 -111.2(3) . . . . ?
C16 C11 C12 C13 -1.1(6) . . . . ?
N2 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C17 O2 C15 C14 -155.9(5) . . . . ?
C17 O2 C15 C16 26.6(8) . . . . ?
C13 C14 C15 O2 -178.9(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
N2 C11 C16 C15 178.5(4) . . . . ?
O2 C15 C16 C11 178.5(4) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C15 O2 C17 C19 -169.0(5) . . . . ?
C15 O2 C17 C18 68.8(6) . . . . ?
C24 N4 C20 C21 -7.1(5) . . . . ?
Ru1 N4 C20 C21 174.0(3) . . . . ?
N4 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 3.4(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C25 N3 C24 N4 -168.3(3) . . . . ?
Ru2 N3 C24 N4 13.2(4) . . . . ?
C25 N3 C24 C23 15.1(5) . . . . ?
Ru2 N3 C24 C23 -163.3(2) . . . . ?
C20 N4 C24 N3 -166.5(3) . . . . ?
Ru1 N4 C24 N3 12.5(4) . . . . ?
C20 N4 C24 C23 10.2(5) . . . . ?
Ru1 N4 C24 C23 -170.8(2) . . . . ?
C22 C23 C24 N3 169.6(3) . . . . ?
C22 C23 C24 N4 -6.9(5) . . . . ?
C24 N3 C25 C30 -105.2(4) . . . . ?
Ru2 N3 C25 C30 73.3(4) . . . . ?
C24 N3 C25 C26 76.9(4) . . . . ?
Ru2 N3 C25 C26 -104.7(4) . . . . ?
C30 C25 C26 C27 0.7(6) . . . . ?
N3 C25 C26 C27 178.7(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C31B O3 C29 C28 10.6(19) . . . . ?
C31 O3 C29 C28 158.1(5) . . . . ?
C31B O3 C29 C30 -173.1(18) . . . . ?
C31 O3 C29 C30 -25.6(7) . . . . ?
C27 C28 C29 O3 176.9(4) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
N3 C25 C30 C29 -178.5(4) . . . . ?
O3 C29 C30 C25 -176.3(4) . . . . ?
C28 C29 C30 C25 -0.1(7) . . . . ?
C29 O3 C31 C33 -63.8(7) . . . . ?
C29 O3 C31 C32 172.4(6) . . . . ?
C29 O3 C31B C33B -79(3) . . . . ?
C29 O3 C31B C32B 155.1(17) . . . . ?
C34 C35 C36 C37 172(2) . . . . ?
C35 C36 C37 C38 -176(2) . . . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_LAM_1_39
_database_code_depnum_ccdc_archive 'CCDC 2123252'
loop_
_audit_author_name
_audit_author_address
'Lyndsy A. Miller-Clark'
;Purdue University 
United States of America
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_LAM_1_39            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE:  Large thermal libration was present in the methoxy ligands.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H59 N8 O9 Ru2'
_chemical_formula_sum            'C59 H59 N8 O9 Ru2'
_chemical_formula_weight         1226.28

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7861(9)
_cell_length_b                   15.6582(6)
_cell_length_c                   17.0761(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.676(2)
_cell_angle_gamma                90
_cell_volume                     5461.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9096
_cell_measurement_theta_min      2.7720
_cell_measurement_theta_max      28.2912

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             2516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            231309
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13586
_reflns_number_gt                11731
_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       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1183 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The following reflections were omitted using the "OMIT h k l" command. 
1 1 1
2 0 0 
0 1 1 
-1 1 1 
1 1 0
These reflections had values of Fcalc that were signficantly higher than the 
Fobs. Each reflection had resolution that was 9.49 and higher in value.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+8.7335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13586
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_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 0.15883(2) 0.58787(2) 0.38915(2) 0.01493(4) Uani 1 1 d . . . . .
O1 O 0.44997(10) 0.57897(16) 0.16851(15) 0.0536(6) Uani 1 1 d . . . . .
N1 N 0.08909(8) 0.51282(11) 0.31088(10) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.02520(11) 0.50699(14) 0.31777(13) 0.0224(4) Uani 1 1 d . . . . .
H1 H 0.013132 0.528948 0.364861 0.027 Uiso 1 1 calc R U . . .
Ru2 Ru 0.23914(2) 0.51698(2) 0.33468(2) 0.01540(4) Uani 1 1 d . . . . .
N2 N 0.17065(9) 0.48320(12) 0.23836(10) 0.0194(3) Uani 1 1 d . . . . .
C2 C -0.02303(12) 0.47171(17) 0.26166(15) 0.0301(5) Uani 1 1 d . . . . .
H2 H -0.066997 0.469404 0.269764 0.036 Uiso 1 1 calc R U . . .
O3 O 0.49720(8) 0.38174(12) 0.41090(11) 0.0350(4) Uani 1 1 d . . . . .
N3 N 0.23564(8) 0.66142(11) 0.45515(10) 0.0178(3) Uani 1 1 d . . . . .
C3 C -0.00596(12) 0.43923(17) 0.19223(15) 0.0316(5) Uani 1 1 d . . . . .
H3 H -0.038314 0.414841 0.151818 0.038 Uiso 1 1 calc R U . . .
O4 O 0.42528(9) 0.39235(13) 0.65352(11) 0.0375(4) Uani 1 1 d . . . . .
N4 N 0.30631(8) 0.55380(12) 0.43034(10) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.05798(12) 0.44294(16) 0.18312(14) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.070155 0.420252 0.136360 0.033 Uiso 1 1 calc R U . . .
O5 O 0.31018(10) 0.34070(13) 0.08043(11) 0.0390(4) Uani 1 1 d . . . . .
N5 N 0.25362(9) 0.62955(12) 0.27924(10) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.10644(10) 0.48048(13) 0.24302(12) 0.0194(4) Uani 1 1 d . . . . .
O6 O 0.16361(9) 0.56018(12) -0.03425(9) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.14978(9) 0.67154(11) 0.29346(10) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.19088(10) 0.47009(14) 0.16435(12) 0.0207(4) Uani 1 1 d . . . . .
O7 O 0.13724(8) 0.15089(11) 0.25634(11) 0.0299(4) Uani 1 1 d . . . . .
N7 N 0.17873(9) 0.49518(11) 0.48023(10) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.16704(11) 0.52045(15) 0.09834(13) 0.0227(4) Uani 1 1 d . . . . .
H7 H 0.134926 0.562945 0.101167 0.027 Uiso 1 1 calc R U . . .
O8 O 0.35682(9) 0.15307(12) 0.37865(12) 0.0371(4) Uani 1 1 d . . . . .
N8 N 0.22278(9) 0.40863(11) 0.39412(10) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.19076(11) 0.50800(15) 0.02769(13) 0.0238(4) Uani 1 1 d . . . . .
O9 O -0.06006(9) 0.76178(13) 0.55826(11) 0.0364(4) Uani 1 1 d . . . . .
C9 C 0.18783(14) 0.55265(19) -0.10700(14) 0.0361(6) Uani 1 1 d . . . . .
H9A H 0.176936 0.496045 -0.130172 0.054 Uiso 1 1 calc R U . . .
H9B H 0.235471 0.560098 -0.096217 0.054 Uiso 1 1 calc R U . . .
H9C H 0.167704 0.596656 -0.144489 0.054 Uiso 1 1 calc R U . . .
C10 C 0.23857(12) 0.44739(16) 0.02301(13) 0.0275(5) Uani 1 1 d . . . . .
H10 H 0.254651 0.439422 -0.025049 0.033 Uiso 1 1 calc R U . . .
C11 C 0.26257(12) 0.39832(16) 0.09036(14) 0.0278(5) Uani 1 1 d . . . . .
C12 C 0.23904(11) 0.40798(15) 0.16072(13) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.255196 0.373217 0.205664 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33703(15) 0.28899(19) 0.14678(18) 0.0425(7) Uani 1 1 d . . . . .
H13A H 0.302559 0.252886 0.161320 0.064 Uiso 1 1 calc R U . . .
H13B H 0.355356 0.325571 0.191996 0.064 Uiso 1 1 calc R U . . .
H13C H 0.371694 0.252824 0.132821 0.064 Uiso 1 1 calc R U . . .
C14 C 0.35858(10) 0.49979(13) 0.46419(13) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.40202(10) 0.47021(14) 0.41735(13) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.397903 0.487572 0.363343 0.027 Uiso 1 1 calc R U . . .
C16 C 0.45173(11) 0.41451(15) 0.45151(15) 0.0262(5) Uani 1 1 d . . . . .
C17 C 0.49217(14) 0.4055(2) 0.32970(17) 0.0410(6) Uani 1 1 d . . . . .
H17A H 0.528482 0.380218 0.308422 0.062 Uiso 1 1 calc R U . . .
H17B H 0.494040 0.467876 0.325651 0.062 Uiso 1 1 calc R U . . .
H17C H 0.450517 0.384896 0.299016 0.062 Uiso 1 1 calc R U . . .
C18 C 0.45863(11) 0.38921(15) 0.53037(15) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.492935 0.351584 0.552970 0.034 Uiso 1 1 calc R U . . .
C19 C 0.41476(11) 0.41957(15) 0.57589(14) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.36392(11) 0.47411(15) 0.54326(13) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.333379 0.493492 0.574380 0.028 Uiso 1 1 calc R U . . .
C21 C 0.38398(16) 0.4270(2) 0.70403(16) 0.0454(7) Uani 1 1 d . . . . .
H21A H 0.387786 0.489431 0.705054 0.068 Uiso 1 1 calc R U . . .
H21B H 0.397442 0.404557 0.758150 0.068 Uiso 1 1 calc R U . . .
H21C H 0.338431 0.410878 0.683469 0.068 Uiso 1 1 calc R U . . .
C22 C 0.29734(10) 0.62731(14) 0.46856(12) 0.0192(4) Uani 1 1 d . . . . .
C23 C 0.34991(11) 0.67088(15) 0.51762(14) 0.0252(5) Uani 1 1 d . . . . .
H23 H 0.392098 0.645433 0.529100 0.030 Uiso 1 1 calc R U . . .
C24 C 0.33980(12) 0.74927(16) 0.54825(14) 0.0289(5) Uani 1 1 d . . . . .
H24 H 0.374904 0.778812 0.580620 0.035 Uiso 1 1 calc R U . . .
C25 C 0.27753(12) 0.78553(16) 0.53160(15) 0.0294(5) Uani 1 1 d . . . . .
H25 H 0.269625 0.840491 0.551399 0.035 Uiso 1 1 calc R U . . .
C26 C 0.22771(11) 0.73982(14) 0.48576(14) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.185297 0.764674 0.474942 0.029 Uiso 1 1 calc R U . . .
C27 C 0.08295(10) 0.65038(13) 0.44251(11) 0.0170(4) Uani 1 1 d . . . . .
C28 C 0.06900(11) 0.73725(15) 0.43685(13) 0.0232(4) Uani 1 1 d . . . . .
H28 H 0.092639 0.771429 0.405947 0.028 Uiso 1 1 calc R U . . .
C29 C 0.02238(11) 0.77769(15) 0.47370(14) 0.0260(5) Uani 1 1 d . . . . .
H29 H 0.016023 0.837668 0.468815 0.031 Uiso 1 1 calc R U . . .
C30 C -0.01424(11) 0.72967(16) 0.51718(13) 0.0268(5) Uani 1 1 d . . . . .
C31 C -0.00432(12) 0.64171(15) 0.52304(13) 0.0260(5) Uani 1 1 d . . . . .
H31 H -0.030382 0.607579 0.550983 0.031 Uiso 1 1 calc R U . . .
C32 C 0.04369(11) 0.60416(15) 0.48797(13) 0.0236(4) Uani 1 1 d . . . . .
H32 H 0.050767 0.544450 0.494611 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0714(2) 0.8512(2) 0.5539(2) 0.0713(13) Uani 1 1 d . . . . .
H33A H -0.090547 0.867033 0.499001 0.107 Uiso 1 1 calc R U . . .
H33B H -0.029914 0.881533 0.570518 0.107 Uiso 1 1 calc R U . . .
H33C H -0.101739 0.866794 0.589233 0.107 Uiso 1 1 calc R U . . .
C34 C 0.31695(11) 0.65372(16) 0.26705(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.34593(13) 0.72685(19) 0.30398(16) 0.0364(6) Uani 1 1 d . . . . .
H35 H 0.322833 0.762293 0.334494 0.044 Uiso 1 1 calc R U . . .
C36 C 0.40947(15) 0.7472(2) 0.29540(17) 0.0449(7) Uani 1 1 d . . . . .
C37 C 0.4082(3) 0.8736(3) 0.3740(3) 0.111(2) Uani 1 1 d . . . . .
H37A H 0.435100 0.923967 0.391063 0.166 Uiso 1 1 calc R U . . .
H37B H 0.398635 0.843594 0.420903 0.166 Uiso 1 1 calc R U . . .
H37C H 0.367085 0.891407 0.340055 0.166 Uiso 1 1 calc R U . . .
C38 C 0.44333(13) 0.6959(2) 0.25088(17) 0.0425(7) Uani 1 1 d . . . . .
H38 H 0.486773 0.710159 0.245722 0.051 Uiso 1 1 calc R U . . .
C39 C 0.41356(12) 0.62392(19) 0.21403(17) 0.0365(6) Uani 1 1 d . . . . .
C40 C 0.41910(19) 0.5095(3) 0.1238(3) 0.0651(11) Uani 1 1 d . . . . .
H40A H 0.379574 0.529584 0.088044 0.098 Uiso 1 1 calc R U . . .
H40B H 0.407119 0.466241 0.160011 0.098 Uiso 1 1 calc R U . . .
H40C H 0.449189 0.484412 0.092213 0.098 Uiso 1 1 calc R U . . .
C41 C 0.34981(11) 0.60147(17) 0.22182(15) 0.0298(5) Uani 1 1 d . . . . .
H41 H 0.329536 0.551665 0.196730 0.036 Uiso 1 1 calc R U . . .
C42 C 0.20258(11) 0.68368(14) 0.25775(13) 0.0223(4) Uani 1 1 d . . . . .
C43 C 0.19846(13) 0.74498(18) 0.19593(15) 0.0349(6) Uani 1 1 d . . . . .
H43 H 0.236306 0.759406 0.174960 0.042 Uiso 1 1 calc R U . . .
C44 C 0.13977(15) 0.78333(19) 0.16653(17) 0.0410(7) Uani 1 1 d . . . . .
H44 H 0.136482 0.822226 0.123270 0.049 Uiso 1 1 calc R U . . .
C45 C 0.08488(13) 0.76567(17) 0.19965(15) 0.0331(5) Uani 1 1 d . . . . .
H45 H 0.043706 0.791170 0.179293 0.040 Uiso 1 1 calc R U . . .
C46 C 0.09239(11) 0.71033(14) 0.26250(13) 0.0231(4) Uani 1 1 d . . . . .
H46 H 0.055301 0.698344 0.285848 0.028 Uiso 1 1 calc R U . . .
C47 C 0.17107(12) 0.51100(15) 0.55614(13) 0.0267(5) Uani 1 1 d . . . . .
H47 H 0.161196 0.567726 0.569710 0.032 Uiso 1 1 calc R U . . .
C48 C 0.17679(14) 0.44980(17) 0.61415(14) 0.0327(6) Uani 1 1 d . . . . .
H48 H 0.171651 0.463703 0.666790 0.039 Uiso 1 1 calc R U . . .
C49 C 0.19047(13) 0.36588(16) 0.59361(14) 0.0317(5) Uani 1 1 d . . . . .
H49 H 0.191049 0.320995 0.631162 0.038 Uiso 1 1 calc R U . . .
C50 C 0.20289(12) 0.34908(14) 0.51982(14) 0.0255(5) Uani 1 1 d . . . . .
H50 H 0.212703 0.292455 0.505872 0.031 Uiso 1 1 calc R U . . .
C51 C 0.20120(10) 0.41618(13) 0.46349(12) 0.0191(4) Uani 1 1 d . . . . .
C52 C 0.23280(10) 0.32403(13) 0.36737(12) 0.0191(4) Uani 1 1 d . . . . .
C53 C 0.29408(11) 0.28459(14) 0.38670(13) 0.0232(4) Uani 1 1 d . . . . .
H53 H 0.330609 0.314292 0.416017 0.028 Uiso 1 1 calc R U . . .
C54 C 0.30027(11) 0.20034(15) 0.36179(14) 0.0250(4) Uani 1 1 d . . . . .
C55 C 0.41273(14) 0.1918(2) 0.4261(2) 0.0520(9) Uani 1 1 d . . . . .
H55A H 0.449585 0.151776 0.432942 0.078 Uiso 1 1 calc R U . . .
H55B H 0.402897 0.206718 0.478322 0.078 Uiso 1 1 calc R U . . .
H55C H 0.424213 0.243641 0.399543 0.078 Uiso 1 1 calc R U . . .
C56 C 0.24735(11) 0.15786(14) 0.31674(13) 0.0243(4) Uani 1 1 d . . . . .
H56 H 0.252426 0.101359 0.298554 0.029 Uiso 1 1 calc R U . . .
C57 C 0.18731(11) 0.19820(14) 0.29850(12) 0.0217(4) Uani 1 1 d . . . . .
C58 C 0.17946(11) 0.28169(14) 0.32348(13) 0.0217(4) Uani 1 1 d . . . . .
H58 H 0.138112 0.309202 0.310611 0.026 Uiso 1 1 calc R U . . .
C59 C 0.07990(13) 0.19656(19) 0.2210(2) 0.0453(7) Uani 1 1 d . . . . .
H59A H 0.092396 0.247201 0.193609 0.068 Uiso 1 1 calc R U . . .
H59B H 0.055884 0.214201 0.262574 0.068 Uiso 1 1 calc R U . . .
H59C H 0.051967 0.159682 0.182559 0.068 Uiso 1 1 calc R U . . .
O2 O 0.44290(13) 0.81760(19) 0.33005(16) 0.0720(8) 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 N6 2.0756(17) . ?
Ru1 N7 2.1114(17) . ?
Ru1 N3 2.1164(17) . ?
Ru1 N1 2.1332(17) . ?
Ru1 C27 2.193(2) . ?
Ru1 Ru2 2.3365(2) . ?
O1 C39 1.375(3) . ?
O1 C40 1.414(5) . ?
N1 C1 1.358(3) . ?
N1 C5 1.373(3) . ?
C1 C2 1.368(3) . ?
C1 H1 0.9500 . ?
Ru2 N4 2.0260(17) . ?
Ru2 N2 2.0357(17) . ?
Ru2 N8 2.0376(17) . ?
Ru2 N5 2.0492(18) . ?
N2 C5 1.352(3) . ?
N2 C6 1.419(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
O3 C16 1.371(3) . ?
O3 C17 1.421(3) . ?
N3 C26 1.356(3) . ?
N3 C22 1.369(3) . ?
C3 C4 1.368(3) . ?
C3 H3 0.9500 . ?
O4 C19 1.371(3) . ?
O4 C21 1.432(4) . ?
N4 C22 1.353(3) . ?
N4 C14 1.413(3) . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
O5 C11 1.373(3) . ?
O5 C13 1.420(3) . ?
N5 C42 1.354(3) . ?
N5 C34 1.422(3) . ?
O6 C8 1.372(3) . ?
O6 C9 1.429(3) . ?
N6 C46 1.356(3) . ?
N6 C42 1.364(3) . ?
C6 C7 1.390(3) . ?
C6 C12 1.405(3) . ?
O7 C57 1.368(3) . ?
O7 C59 1.425(3) . ?
N7 C47 1.358(3) . ?
N7 C51 1.371(3) . ?
C7 C8 1.399(3) . ?
C7 H7 0.9500 . ?
O8 C54 1.374(3) . ?
O8 C55 1.423(3) . ?
N8 C51 1.347(3) . ?
N8 C52 1.429(3) . ?
C8 C10 1.387(3) . ?
O9 C30 1.378(3) . ?
O9 C33 1.420(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(3) . ?
C14 C20 1.393(3) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.385(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.422(3) . ?
C23 C24 1.366(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 C32 1.424(3) . ?
C28 C29 1.401(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C41 1.389(4) . ?
C34 C35 1.390(4) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 O2 1.377(4) . ?
C36 C38 1.384(5) . ?
C37 O2 1.432(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C41 1.401(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C42 C43 1.418(3) . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.367(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.403(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.358(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.420(3) . ?
C50 H50 0.9500 . ?
C52 C58 1.387(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.399(3) . ?
C53 H53 0.9500 . ?
C54 C56 1.389(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
N6 Ru1 N7 172.14(7) . . ?
N6 Ru1 N3 91.44(7) . . ?
N7 Ru1 N3 87.49(7) . . ?
N6 Ru1 N1 84.40(7) . . ?
N7 Ru1 N1 95.77(7) . . ?
N3 Ru1 N1 172.50(7) . . ?
N6 Ru1 C27 94.48(7) . . ?
N7 Ru1 C27 93.36(7) . . ?
N3 Ru1 C27 93.75(7) . . ?
N1 Ru1 C27 92.79(7) . . ?
N6 Ru1 Ru2 87.34(5) . . ?
N7 Ru1 Ru2 84.82(5) . . ?
N3 Ru1 Ru2 86.92(5) . . ?
N1 Ru1 Ru2 86.65(5) . . ?
C27 Ru1 Ru2 178.03(6) . . ?
C39 O1 C40 117.2(2) . . ?
C1 N1 C5 117.55(18) . . ?
C1 N1 Ru1 123.00(14) . . ?
C5 N1 Ru1 118.55(14) . . ?
N1 C1 C2 124.6(2) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
N4 Ru2 N2 178.47(7) . . ?
N4 Ru2 N8 89.37(7) . . ?
N2 Ru2 N8 91.71(7) . . ?
N4 Ru2 N5 89.40(7) . . ?
N2 Ru2 N5 89.47(7) . . ?
N8 Ru2 N5 177.01(7) . . ?
N4 Ru2 Ru1 88.87(5) . . ?
N2 Ru2 Ru1 90.04(5) . . ?
N8 Ru2 Ru1 89.99(5) . . ?
N5 Ru2 Ru1 87.26(5) . . ?
C5 N2 C6 120.43(17) . . ?
C5 N2 Ru2 120.72(14) . . ?
C6 N2 Ru2 118.61(14) . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C16 O3 C17 117.5(2) . . ?
C26 N3 C22 117.75(18) . . ?
C26 N3 Ru1 124.36(15) . . ?
C22 N3 Ru1 117.89(14) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C19 O4 C21 117.3(2) . . ?
C22 N4 C14 118.42(17) . . ?
C22 N4 Ru2 119.67(14) . . ?
C14 N4 Ru2 121.48(14) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C11 O5 C13 117.5(2) . . ?
C42 N5 C34 119.60(19) . . ?
C42 N5 Ru2 119.26(14) . . ?
C34 N5 Ru2 121.05(15) . . ?
N2 C5 N1 117.03(18) . . ?
N2 C5 C4 123.07(19) . . ?
N1 C5 C4 119.85(19) . . ?
C8 O6 C9 117.39(19) . . ?
C46 N6 C42 119.08(18) . . ?
C46 N6 Ru1 122.32(15) . . ?
C42 N6 Ru1 118.48(14) . . ?
C7 C6 C12 120.5(2) . . ?
C7 C6 N2 121.4(2) . . ?
C12 C6 N2 118.07(19) . . ?
C57 O7 C59 116.49(19) . . ?
C47 N7 C51 117.93(18) . . ?
C47 N7 Ru1 122.43(15) . . ?
C51 N7 Ru1 119.63(13) . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C54 O8 C55 117.8(2) . . ?
C51 N8 C52 117.02(17) . . ?
C51 N8 Ru2 118.58(14) . . ?
C52 N8 Ru2 124.40(13) . . ?
O6 C8 C10 124.0(2) . . ?
O6 C8 C7 114.9(2) . . ?
C10 C8 C7 121.0(2) . . ?
C30 O9 C33 117.2(2) . . ?
O6 C9 H9A 109.5 . . ?
O6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 118.7(2) . . ?
C8 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
O5 C11 C12 123.8(2) . . ?
O5 C11 C10 114.6(2) . . ?
C12 C11 C10 121.6(2) . . ?
C11 C12 C6 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C6 C12 H12 120.6 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C20 121.1(2) . . ?
C15 C14 N4 119.70(19) . . ?
C20 C14 N4 119.10(19) . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
O3 C16 C18 115.3(2) . . ?
O3 C16 C15 123.3(2) . . ?
C18 C16 C15 121.4(2) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 119.1(2) . . ?
C16 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
O4 C19 C18 115.6(2) . . ?
O4 C19 C20 123.4(2) . . ?
C18 C19 C20 121.0(2) . . ?
C19 C20 C14 118.9(2) . . ?
C19 C20 H20 120.6 . . ?
C14 C20 H20 120.6 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 N3 117.37(18) . . ?
N4 C22 C23 122.20(19) . . ?
N3 C22 C23 120.35(19) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N3 C26 C25 123.9(2) . . ?
N3 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C28 C27 C32 113.70(19) . . ?
C28 C27 Ru1 124.38(15) . . ?
C32 C27 Ru1 121.92(15) . . ?
C27 C28 C29 124.3(2) . . ?
C27 C28 H28 117.8 . . ?
C29 C28 H28 117.8 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O9 C30 C29 125.2(2) . . ?
O9 C30 C31 115.5(2) . . ?
C29 C30 C31 119.2(2) . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 123.4(2) . . ?
C31 C32 H32 118.3 . . ?
C27 C32 H32 118.3 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C34 C35 121.4(2) . . ?
C41 C34 N5 119.3(2) . . ?
C35 C34 N5 119.2(2) . . ?
C34 C35 C36 118.7(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
O2 C36 C38 115.7(3) . . ?
O2 C36 C35 123.4(3) . . ?
C38 C36 C35 120.9(3) . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C36 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C36 C38 H38 120.2 . . ?
O1 C39 C38 115.4(2) . . ?
O1 C39 C41 123.7(3) . . ?
C38 C39 C41 120.9(3) . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 C39 118.5(3) . . ?
C34 C41 H41 120.8 . . ?
C39 C41 H41 120.8 . . ?
N5 C42 N6 116.51(19) . . ?
N5 C42 C43 124.2(2) . . ?
N6 C42 C43 119.0(2) . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 117.5(2) . . ?
C46 C45 H45 121.2 . . ?
C44 C45 H45 121.2 . . ?
N6 C46 C45 123.7(2) . . ?
N6 C46 H46 118.1 . . ?
C45 C46 H46 118.1 . . ?
N7 C47 C48 123.6(2) . . ?
N7 C47 H47 118.2 . . ?
C48 C47 H47 118.2 . . ?
C47 C48 C49 118.0(2) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
N8 C51 N7 116.37(18) . . ?
N8 C51 C50 124.06(19) . . ?
N7 C51 C50 119.52(19) . . ?
C58 C52 C53 121.2(2) . . ?
C58 C52 N8 117.82(19) . . ?
C53 C52 N8 120.93(19) . . ?
C52 C53 C54 118.4(2) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
O8 C54 C56 114.7(2) . . ?
O8 C54 C53 124.6(2) . . ?
C56 C54 C53 120.8(2) . . ?
O8 C55 H55A 109.5 . . ?
O8 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O8 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C54 119.7(2) . . ?
C57 C56 H56 120.2 . . ?
C54 C56 H56 120.2 . . ?
O7 C57 C56 116.0(2) . . ?
O7 C57 C58 123.2(2) . . ?
C56 C57 C58 120.8(2) . . ?
C52 C58 C57 119.1(2) . . ?
C52 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C36 O2 C37 116.9(3) . . ?

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
C5 N1 C1 C2 -0.5(3) . . . . ?
Ru1 N1 C1 C2 168.51(19) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C6 N2 C5 N1 -165.24(19) . . . . ?
Ru2 N2 C5 N1 9.0(3) . . . . ?
C6 N2 C5 C4 17.5(3) . . . . ?
Ru2 N2 C5 C4 -168.27(18) . . . . ?
C1 N1 C5 N2 -177.15(19) . . . . ?
Ru1 N1 C5 N2 13.4(2) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Ru1 N1 C5 C4 -169.23(17) . . . . ?
C3 C4 C5 N2 177.6(2) . . . . ?
C3 C4 C5 N1 0.4(4) . . . . ?
C5 N2 C6 C7 56.6(3) . . . . ?
Ru2 N2 C6 C7 -117.80(19) . . . . ?
C5 N2 C6 C12 -127.3(2) . . . . ?
Ru2 N2 C6 C12 58.3(2) . . . . ?
C12 C6 C7 C8 0.9(3) . . . . ?
N2 C6 C7 C8 176.9(2) . . . . ?
C9 O6 C8 C10 -1.9(3) . . . . ?
C9 O6 C8 C7 177.6(2) . . . . ?
C6 C7 C8 O6 179.3(2) . . . . ?
C6 C7 C8 C10 -1.3(3) . . . . ?
O6 C8 C10 C11 179.7(2) . . . . ?
C7 C8 C10 C11 0.3(4) . . . . ?
C13 O5 C11 C12 -0.7(4) . . . . ?
C13 O5 C11 C10 179.7(2) . . . . ?
C8 C10 C11 O5 -179.3(2) . . . . ?
C8 C10 C11 C12 1.0(4) . . . . ?
O5 C11 C12 C6 179.0(2) . . . . ?
C10 C11 C12 C6 -1.4(4) . . . . ?
C7 C6 C12 C11 0.4(3) . . . . ?
N2 C6 C12 C11 -175.7(2) . . . . ?
C22 N4 C14 C15 -129.6(2) . . . . ?
Ru2 N4 C14 C15 57.9(2) . . . . ?
C22 N4 C14 C20 53.2(3) . . . . ?
Ru2 N4 C14 C20 -119.28(19) . . . . ?
C20 C14 C15 C16 -0.5(3) . . . . ?
N4 C14 C15 C16 -177.7(2) . . . . ?
C17 O3 C16 C18 179.8(2) . . . . ?
C17 O3 C16 C15 -0.8(3) . . . . ?
C14 C15 C16 O3 -179.8(2) . . . . ?
C14 C15 C16 C18 -0.5(3) . . . . ?
O3 C16 C18 C19 179.9(2) . . . . ?
C15 C16 C18 C19 0.5(4) . . . . ?
C21 O4 C19 C18 175.6(2) . . . . ?
C21 O4 C19 C20 -4.3(4) . . . . ?
C16 C18 C19 O4 -179.3(2) . . . . ?
C16 C18 C19 C20 0.6(4) . . . . ?
O4 C19 C20 C14 178.3(2) . . . . ?
C18 C19 C20 C14 -1.6(3) . . . . ?
C15 C14 C20 C19 1.6(3) . . . . ?
N4 C14 C20 C19 178.8(2) . . . . ?
C14 N4 C22 N3 -155.13(19) . . . . ?
Ru2 N4 C22 N3 17.5(3) . . . . ?
C14 N4 C22 C23 28.2(3) . . . . ?
Ru2 N4 C22 C23 -159.19(17) . . . . ?
C26 N3 C22 N4 -172.57(19) . . . . ?
Ru1 N3 C22 N4 8.1(2) . . . . ?
C26 N3 C22 C23 4.2(3) . . . . ?
Ru1 N3 C22 C23 -175.17(16) . . . . ?
N4 C22 C23 C24 173.1(2) . . . . ?
N3 C22 C23 C24 -3.5(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C22 N3 C26 C25 -2.3(3) . . . . ?
Ru1 N3 C26 C25 177.02(19) . . . . ?
C24 C25 C26 N3 -0.5(4) . . . . ?
C32 C27 C28 C29 1.8(3) . . . . ?
Ru1 C27 C28 C29 -177.24(17) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C33 O9 C30 C29 1.5(4) . . . . ?
C33 O9 C30 C31 179.8(3) . . . . ?
C28 C29 C30 O9 177.9(2) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
O9 C30 C31 C32 -176.0(2) . . . . ?
C29 C30 C31 C32 2.5(3) . . . . ?
C30 C31 C32 C27 -2.5(3) . . . . ?
C28 C27 C32 C31 0.4(3) . . . . ?
Ru1 C27 C32 C31 179.48(17) . . . . ?
C42 N5 C34 C41 -123.4(2) . . . . ?
Ru2 N5 C34 C41 60.1(3) . . . . ?
C42 N5 C34 C35 59.8(3) . . . . ?
Ru2 N5 C34 C35 -116.7(2) . . . . ?
C41 C34 C35 C36 -0.4(4) . . . . ?
N5 C34 C35 C36 176.3(2) . . . . ?
C34 C35 C36 O2 -179.4(3) . . . . ?
C34 C35 C36 C38 0.1(4) . . . . ?
O2 C36 C38 C39 180.0(3) . . . . ?
C35 C36 C38 C39 0.4(4) . . . . ?
C40 O1 C39 C38 -174.2(3) . . . . ?
C40 O1 C39 C41 3.9(4) . . . . ?
C36 C38 C39 O1 177.4(3) . . . . ?
C36 C38 C39 C41 -0.8(4) . . . . ?
C35 C34 C41 C39 0.1(4) . . . . ?
N5 C34 C41 C39 -176.6(2) . . . . ?
O1 C39 C41 C34 -177.6(2) . . . . ?
C38 C39 C41 C34 0.5(4) . . . . ?
C34 N5 C42 N6 -158.9(2) . . . . ?
Ru2 N5 C42 N6 17.7(3) . . . . ?
C34 N5 C42 C43 27.7(3) . . . . ?
Ru2 N5 C42 C43 -155.8(2) . . . . ?
C46 N6 C42 N5 -165.7(2) . . . . ?
Ru1 N6 C42 N5 10.5(3) . . . . ?
C46 N6 C42 C43 8.1(3) . . . . ?
Ru1 N6 C42 C43 -175.73(18) . . . . ?
N5 C42 C43 C44 165.4(3) . . . . ?
N6 C42 C43 C44 -7.8(4) . . . . ?
C42 C43 C44 C45 3.2(5) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C42 N6 C46 C45 -4.1(3) . . . . ?
Ru1 N6 C46 C45 179.97(19) . . . . ?
C44 C45 C46 N6 -0.6(4) . . . . ?
C51 N7 C47 C48 -8.3(4) . . . . ?
Ru1 N7 C47 C48 172.7(2) . . . . ?
N7 C47 C48 C49 -0.9(4) . . . . ?
C47 C48 C49 C50 5.4(4) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C52 N8 C51 N7 -166.70(18) . . . . ?
Ru2 N8 C51 N7 13.4(2) . . . . ?
C52 N8 C51 C50 15.7(3) . . . . ?
Ru2 N8 C51 C50 -164.11(17) . . . . ?
C47 N7 C51 N8 -164.9(2) . . . . ?
Ru1 N7 C51 N8 14.1(3) . . . . ?
C47 N7 C51 C50 12.7(3) . . . . ?
Ru1 N7 C51 C50 -168.23(16) . . . . ?
C49 C50 C51 N8 169.0(2) . . . . ?
C49 C50 C51 N7 -8.5(3) . . . . ?
C51 N8 C52 C58 85.8(2) . . . . ?
Ru2 N8 C52 C58 -94.4(2) . . . . ?
C51 N8 C52 C53 -92.6(2) . . . . ?
Ru2 N8 C52 C53 87.2(2) . . . . ?
C58 C52 C53 C54 -1.1(3) . . . . ?
N8 C52 C53 C54 177.26(19) . . . . ?
C55 O8 C54 C56 -178.7(3) . . . . ?
C55 O8 C54 C53 1.3(4) . . . . ?
C52 C53 C54 O8 -177.9(2) . . . . ?
C52 C53 C54 C56 2.1(3) . . . . ?
O8 C54 C56 C57 177.8(2) . . . . ?
C53 C54 C56 C57 -2.2(3) . . . . ?
C59 O7 C57 C56 -165.6(2) . . . . ?
C59 O7 C57 C58 15.4(3) . . . . ?
C54 C56 C57 O7 -177.8(2) . . . . ?
C54 C56 C57 C58 1.2(3) . . . . ?
C53 C52 C58 C57 0.2(3) . . . . ?
N8 C52 C58 C57 -178.21(19) . . . . ?
O7 C57 C58 C52 178.7(2) . . . . ?
C56 C57 C58 C52 -0.2(3) . . . . ?
C38 C36 O2 C37 177.7(4) . . . . ?
C35 C36 O2 C37 -2.7(5) . . . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.074


