# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_C8_Cubane_5
_database_code_depnum_ccdc_archive 'CCDC 2389287'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Mochida'
;Kobe University
Japan
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H88 Ru4 N12 B4'
_chemical_formula_sum            'C64 H88 B4 N12 Ru4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1472.98

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.185(5)
_cell_length_b                   25.185(9)
_cell_length_c                   21.033(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.321(4)
_cell_angle_gamma                90
_cell_volume                     6911.(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.2448
_cell_measurement_theta_max      28.8324
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.077
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008

_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            33300
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             12201
_reflns_number_gt                10255
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1018
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         12201
_refine_ls_number_parameters     971
_refine_ls_number_restraints     684
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+15.7214P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.286
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ' Generate Report (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.89710(2) 0.58209(2) 0.39439(2) 0.01519(8) Uani d . . . 1.0 . .
Ru Ru2 0.78789(2) 0.79216(2) 0.62908(2) 0.01609(8) Uani d . . . 1.0 . .
Ru Ru3 0.40444(2) 0.59081(2) 0.52605(2) 0.01419(8) Uani d . . . 1.0 . .
Ru Ru4 0.52778(2) 0.79335(2) 0.29074(2) 0.01745(9) Uani d . . . 1.0 . .
N N1 0.8956(2) 0.66428(12) 0.39873(13) 0.0165(6) Uani d . . . 1.0 . .
N N2 0.7421(2) 0.58944(11) 0.36400(14) 0.0165(6) Uani d . . . 1.0 . .
N N3 0.8551(2) 0.58777(11) 0.48533(14) 0.0170(6) Uani d . . . 1.0 . .
N N4 0.5599(2) 0.59426(11) 0.55593(14) 0.0163(6) Uani d . . . 1.0 . .
N N5 0.4458(2) 0.59441(12) 0.43479(14) 0.0171(6) Uani d . . . 1.0 . .
N N6 0.4121(2) 0.67266(12) 0.52163(14) 0.0170(6) Uani d . . . 1.0 . .
N N7 0.4901(2) 0.78996(12) 0.38282(15) 0.0198(7) Uani d . . . 1.0 . .
N N8 0.5277(2) 0.71152(13) 0.29688(14) 0.0197(7) Uani d . . . 1.0 . .
N N9 0.6777(2) 0.78811(12) 0.33739(14) 0.0189(7) Uani d . . . 1.0 . .
N N10 0.6381(2) 0.78987(11) 0.58266(14) 0.0172(6) Uani d . . . 1.0 . .
N N11 0.8255(2) 0.78592(12) 0.53701(14) 0.0187(7) Uani d . . . 1.0 . .
N N12 0.7836(2) 0.70975(12) 0.62362(13) 0.0157(6) Uani d . . . 1.0 . .
C C1 0.8320(4) 0.79828(17) 0.73133(19) 0.0308(10) Uani d . . . 1.0 . .
H H1 0.824791 0.770398 0.760753 0.037 Uiso calc U . R 1.0 . .
C C2 0.9195(3) 0.80713(18) 0.6999(2) 0.0318(10) Uani d . . . 1.0 . .
H H2 0.980392 0.786451 0.704455 0.038 Uiso calc U . R 1.0 . .
C C3 0.8981(4) 0.85282(18) 0.6605(2) 0.0347(11) Uani d . . . 1.0 . .
H H3 0.942891 0.868209 0.634109 0.042 Uiso calc U . R 1.0 . .
C C4 0.7986(4) 0.87162(16) 0.66719(19) 0.0322(10) Uani d . . . 1.0 . .
H H4 0.764716 0.901401 0.64604 0.039 Uiso calc U . R 1.0 . .
C C5 0.7591(3) 0.83718(17) 0.71182(19) 0.0297(10) Uani d . . . 1.0 . .
H H5 0.69398 0.840312 0.725812 0.036 Uiso calc U . R 1.0 . .
C C6 0.5252(3) 0.87181(16) 0.24954(19) 0.0278(9) Uani d . . . 1.0 . .
H H6 0.563676 0.901035 0.26875 0.033 Uiso calc U . R 1.0 . .
C C7 0.5575(3) 0.83447(16) 0.20526(18) 0.0279(9) Uani d . . . 1.0 . .
H H7 0.621564 0.834599 0.189618 0.034 Uiso calc U . R 1.0 . .
C C8 0.4785(4) 0.79779(17) 0.18899(19) 0.0317(10) Uani d . . . 1.0 . .
H H8 0.480384 0.768649 0.160506 0.038 Uiso calc U . R 1.0 . .
C C9 0.3948(3) 0.81094(18) 0.2218(2) 0.0338(10) Uani d . . . 1.0 . .
H H9 0.331235 0.792717 0.219234 0.041 Uiso calc U . R 1.0 . .
C C10 0.4253(3) 0.85694(17) 0.2593(2) 0.0322(10) Uani d . . . 1.0 . .
H H10 0.384784 0.874771 0.286459 0.039 Uiso calc U . R 1.0 . .
C C11 0.3634(3) 0.51041(15) 0.54596(19) 0.0237(8) Uani d . . . 1.0 . .
H H11 0.401837 0.480067 0.537081 0.028 Uiso calc U . R 1.0 . .
C C12 0.3764(3) 0.54062(16) 0.60421(19) 0.0260(9) Uani d . . . 1.0 . .
H H12 0.425152 0.53364 0.641122 0.031 Uiso calc U . R 1.0 . .
C C13 0.3045(3) 0.58255(16) 0.5976(2) 0.0267(9) Uani d . . . 1.0 . .
H H13 0.296333 0.608354 0.629398 0.032 Uiso calc U . R 1.0 . .
C C14 0.2471(3) 0.57962(15) 0.53586(19) 0.0253(9) Uani d . . . 1.0 . .
H H14 0.194293 0.603336 0.518341 0.03 Uiso calc U . R 1.0 . .
C C15 0.2827(3) 0.53426(15) 0.50418(19) 0.0229(8) Uani d . . . 1.0 . .
H H15 0.256443 0.522302 0.462178 0.028 Uiso calc U . R 1.0 . .
C C16 0.9385(3) 0.50041(16) 0.3815(2) 0.0344(11) Uani d . . . 1.0 . .
H H16 0.902625 0.470931 0.395515 0.041 Uiso calc U . R 1.0 . .
C C17 0.9183(3) 0.52586(19) 0.3208(2) 0.0385(12) Uani d . . . 1.0 . .
H H17 0.866036 0.51606 0.286898 0.046 Uiso calc U . R 1.0 . .
C C18 0.9883(3) 0.56820(18) 0.3189(2) 0.0322(10) Uani d . . . 1.0 . .
H H18 0.991311 0.59183 0.283996 0.039 Uiso calc U . R 1.0 . .
C C19 1.0536(3) 0.56869(15) 0.37908(19) 0.0228(8) Uani d . . . 1.0 . .
H H19 1.10844 0.592715 0.391387 0.027 Uiso calc U . R 1.0 . .
C C20 1.0227(3) 0.52746(16) 0.4172(2) 0.0254(9) Uani d . . . 1.0 . .
H H20 1.053151 0.519094 0.459757 0.03 Uiso calc U . R 1.0 . .
C C21 0.4883(3) 0.56508(16) 0.26943(17) 0.0234(8) Uani d . . . 1.0 . .
H H21A 0.491495 0.528507 0.286849 0.028 Uiso calc U . R 1.0 . .
H H21B 0.415179 0.574069 0.256415 0.028 Uiso calc U . R 1.0 . .
C C22 0.5427(4) 0.56612(19) 0.20940(19) 0.0338(10) Uani d . . . 1.0 . .
H H22A 0.617017 0.56039 0.222521 0.041 Uiso calc U . R 1.0 . .
H H22B 0.533405 0.601544 0.188978 0.041 Uiso calc U . R 1.0 . .
C C23 0.5008(5) 0.5233(3) 0.1600(2) 0.0602(16) Uani d . . . 1.0 . .
H H23A 0.493326 0.489427 0.182819 0.072 Uiso calc U . R 1.0 . .
H H23B 0.432069 0.53408 0.138695 0.072 Uiso calc U . R 1.0 . .
C C24 0.5711(6) 0.5145(2) 0.1088(3) 0.0656(17) Uani d . . . 1.0 . .
H H24A 0.642192 0.509109 0.130503 0.079 Uiso calc U . R 1.0 . .
H H24B 0.549621 0.481658 0.084657 0.079 Uiso calc U . R 1.0 . .
C C25 0.5699(5) 0.5602(2) 0.0618(3) 0.0620(16) Uani d . . . 1.0 . .
H H25A 0.588381 0.593382 0.086027 0.074 Uiso calc U . R 1.0 . .
H H25B 0.499554 0.564534 0.038531 0.074 Uiso calc U . R 1.0 . .
C C26 0.6442(5) 0.5521(3) 0.0127(3) 0.0632(16) Uani d . . . 1.0 . .
H H26A 0.714093 0.548214 0.036672 0.076 Uiso calc U . R 1.0 . .
H H26B 0.62643 0.518147 -0.009869 0.076 Uiso calc U . R 1.0 . .
C C27 0.6474(5) 0.5930(2) -0.0355(3) 0.0557(15) Uani d . . . 1.0 . .
H H27A 0.668696 0.62679 -0.013487 0.067 Uiso calc U . R 1.0 . .
H H27B 0.577284 0.59809 -0.058813 0.067 Uiso calc U . R 1.0 . .
C C28 0.7181(7) 0.5815(3) -0.0835(3) 0.089(2) Uani d . . . 1.0 . .
H H28A 0.701286 0.54678 -0.10322 0.133 Uiso calc U . R 1.0 . .
H H28B 0.78906 0.581265 -0.061793 0.133 Uiso calc U . R 1.0 . .
H H28C 0.710147 0.609008 -0.116804 0.133 Uiso calc U . R 1.0 . .
C C53 0.8210(3) 0.59501(14) 0.53179(17) 0.0159(7) Uani d . . . 1.0 . .
C C54 0.7806(3) 0.66501(15) 0.61413(16) 0.0158(7) Uani d . . . 1.0 . .
C C55 0.6464(3) 0.59675(14) 0.57179(16) 0.0157(7) Uani d . . . 1.0 . .
C C56 0.5592(3) 0.78723(14) 0.55240(17) 0.0171(8) Uani d . . . 1.0 . .
C C57 0.4739(3) 0.78525(14) 0.43444(18) 0.0181(8) Uani d . . . 1.0 . .
C C58 0.4249(3) 0.71729(15) 0.51567(16) 0.0171(8) Uani d . . . 1.0 . .
C C59 0.4807(3) 0.59891(14) 0.38855(17) 0.0170(7) Uani d . . . 1.0 . .
C C60 0.5285(3) 0.66688(15) 0.30672(16) 0.0180(8) Uani d . . . 1.0 . .
C C61 0.6562(3) 0.59487(13) 0.34854(16) 0.0155(7) Uani d . . . 1.0 . .
C C62 0.7561(3) 0.78253(14) 0.36791(17) 0.0177(8) Uani d . . . 1.0 . .
C C63 0.8846(3) 0.70905(15) 0.40465(16) 0.0174(8) Uani d . . . 1.0 . .
C C64 0.8414(3) 0.77942(14) 0.48560(17) 0.0179(8) Uani d . . . 1.0 . .
B B1 0.5360(3) 0.60524(16) 0.32585(19) 0.0168(8) Uani d . . . 1.0 . .
B B2 0.8630(3) 0.77141(17) 0.4134(2) 0.0195(9) Uani d . . . 1.0 . .
B B3 0.4511(3) 0.77846(17) 0.50704(19) 0.0182(9) Uani d . . . 1.0 . .
B B4 0.7671(3) 0.60347(16) 0.59459(19) 0.0150(8) Uani d . . . 1.0 . .
C C29 0.946(2) 0.8140(10) 0.3956(13) 0.0182(15) Uani d U P . 0.247(6) A 1
H H29A 0.918261 0.849734 0.402097 0.022 Uiso calc U P R 0.247(6) A 1
H H29B 1.008147 0.809925 0.428109 0.022 Uiso calc U P R 0.247(6) A 1
C C30 0.984(4) 0.8148(14) 0.330(3) 0.025(7) Uani d U P . 0.247(6) A 1
H H30A 1.000365 0.777871 0.318744 0.03 Uiso calc U P R 0.247(6) A 1
H H30B 0.925404 0.82628 0.297295 0.03 Uiso calc U P R 0.247(6) A 1
C C31 1.0716(18) 0.8481(8) 0.3217(11) 0.0275(10) Uani d U P . 0.247(6) A 1
H H31A 1.134946 0.829477 0.340722 0.033 Uiso calc U P R 0.247(6) A 1
H H31B 1.06709 0.881457 0.345947 0.033 Uiso calc U P R 0.247(6) A 1
C C32 1.0799(13) 0.8618(7) 0.2513(8) 0.0280(9) Uani d U P . 0.247(6) A 1
H H32A 1.030012 0.890488 0.23781 0.034 Uiso calc U P R 0.247(6) A 1
H H32B 1.149091 0.876673 0.250118 0.034 Uiso calc U P R 0.247(6) A 1
C C33 1.0627(13) 0.8184(7) 0.2017(8) 0.0287(10) Uani d U P . 0.247(6) A 1
H H33A 1.104585 0.787573 0.21869 0.034 Uiso calc U P R 0.247(6) A 1
H H33B 0.989994 0.807496 0.198271 0.034 Uiso calc U P R 0.247(6) A 1
C C34 1.0844(19) 0.8284(10) 0.1365(12) 0.036(4) Uani d U P . 0.247(6) A 1
H H34A 1.061195 0.865334 0.127391 0.043 Uiso calc U P R 0.247(6) A 1
H H34B 1.160141 0.829609 0.141091 0.043 Uiso calc U P R 0.247(6) A 1
C C35 1.058(2) 0.8043(12) 0.0845(14) 0.053(5) Uani d U P . 0.247(6) A 1
H H35A 0.996807 0.82448 0.06542 0.064 Uiso calc U P R 0.247(6) A 1
H H35B 1.03107 0.770479 0.099074 0.064 Uiso calc U P R 0.247(6) A 1
C C36 1.098(6) 0.789(3) 0.033(3) 0.036(9) Uani d U P . 0.247(6) A 1
H H36A 1.105241 0.750745 0.033314 0.054 Uiso calc U P R 0.247(6) A 1
H H36B 1.165386 0.805986 0.03407 0.054 Uiso calc U P R 0.247(6) A 1
H H36C 1.052687 0.800626 -0.0055 0.054 Uiso calc U P R 0.247(6) A 1
C C37 0.3656(9) 0.8193(5) 0.5236(6) 0.0189(13) Uani d U P . 0.622(13) B 1
H H37A 0.386806 0.855318 0.511807 0.023 Uiso calc U P R 0.622(13) B 1
H H37B 0.301136 0.810961 0.495024 0.023 Uiso calc U P R 0.622(13) B 1
C C38 0.3415(12) 0.8221(5) 0.5905(9) 0.020(3) Uani d U P . 0.622(13) B 1
H H38A 0.400247 0.838354 0.618275 0.025 Uiso calc U P R 0.622(13) B 1
H H38B 0.333129 0.785505 0.606152 0.025 Uiso calc U P R 0.622(13) B 1
C C39 0.2443(14) 0.8539(5) 0.5972(9) 0.029(3) Uani d U P . 0.622(13) B 1
H H39A 0.183671 0.83341 0.577718 0.035 Uiso calc U P R 0.622(13) B 1
H H39B 0.245488 0.887535 0.572861 0.035 Uiso calc U P R 0.622(13) B 1
C C40 0.2329(6) 0.8673(3) 0.6690(4) 0.031(2) Uani d U P . 0.622(13) B 1
H H40A 0.28084 0.896497 0.683636 0.037 Uiso calc U P R 0.622(13) B 1
H H40B 0.162542 0.880742 0.66987 0.037 Uiso calc U P R 0.622(13) B 1
C C41 0.2521(5) 0.8224(3) 0.7168(3) 0.025(2) Uani d U P . 0.622(13) B 1
H H41A 0.325763 0.813038 0.722031 0.03 Uiso calc U P R 0.622(13) B 1
H H41B 0.212933 0.790889 0.698954 0.03 Uiso calc U P R 0.622(13) B 1
C C42 0.2230(8) 0.8343(4) 0.7829(5) 0.029(2) Uani d U P . 0.622(13) B 1
H H42A 0.255845 0.8681 0.798579 0.035 Uiso calc U P R 0.622(13) B 1
H H42B 0.147923 0.839479 0.778354 0.035 Uiso calc U P R 0.622(13) B 1
C C43 0.2527(10) 0.7923(5) 0.8326(6) 0.035(3) Uani d U P . 0.622(13) B 1
H H43A 0.230964 0.757132 0.814569 0.042 Uiso calc U P R 0.622(13) B 1
H H43B 0.328184 0.791861 0.844234 0.042 Uiso calc U P R 0.622(13) B 1
C C44 0.210(2) 0.8009(12) 0.8844(13) 0.047(7) Uani d U P . 0.622(13) B 1
H H44A 0.138906 0.812122 0.871928 0.056 Uiso calc U P R 0.622(13) B 1
H H44B 0.248031 0.828926 0.910157 0.056 Uiso calc U P R 0.622(13) B 1
H H44C 0.211958 0.768241 0.909782 0.056 Uiso calc U P R 0.622(13) B 1
C C45 0.8114(14) 0.5634(6) 0.6529(8) 0.0177(10) Uani d U P . 0.542(6) C 1
H H45A 0.819539 0.527798 0.634387 0.021 Uiso calc U P R 0.542(6) C 1
H H45B 0.880474 0.575895 0.67167 0.021 Uiso calc U P R 0.542(6) C 1
C C46 0.7455(7) 0.5577(4) 0.7081(5) 0.0174(10) Uani d U P . 0.542(6) C 1
H H46A 0.677575 0.542797 0.690761 0.021 Uiso calc U P R 0.542(6) C 1
H H46B 0.734658 0.593083 0.726392 0.021 Uiso calc U P R 0.542(6) C 1
C C47 0.7994(18) 0.5206(11) 0.7618(13) 0.026(4) Uani d U P . 0.542(6) C 1
H H47A 0.752075 0.518018 0.794129 0.031 Uiso calc U P R 0.542(6) C 1
H H47B 0.800541 0.485001 0.741979 0.031 Uiso calc U P R 0.542(6) C 1
C C48 0.888(2) 0.5272(10) 0.7934(15) 0.036(4) Uani d U P . 0.542(6) C 1
H H48A 0.889175 0.561737 0.816033 0.043 Uiso calc U P R 0.542(6) C 1
H H48B 0.938247 0.529118 0.762908 0.043 Uiso calc U P R 0.542(6) C 1
C C49 0.9220(16) 0.4833(9) 0.8435(12) 0.054(4) Uani d U P . 0.542(6) C 1
H H49A 0.923669 0.448675 0.821241 0.065 Uiso calc U P R 0.542(6) C 1
H H49B 0.871723 0.480603 0.873983 0.065 Uiso calc U P R 0.542(6) C 1
C C50 1.0343(14) 0.4958(7) 0.8827(8) 0.0852(12) Uani d U P . 0.542(6) C 1
H H50A 1.06385 0.463351 0.90451 0.102 Uiso calc U P R 0.542(6) C 1
H H50B 1.080845 0.508293 0.852871 0.102 Uiso calc U P R 0.542(6) C 1
C C51 1.0220(12) 0.5372(6) 0.9302(7) 0.0852(12) Uani d U P . 0.542(6) C 1
H H51A 0.970624 0.525101 0.957017 0.102 Uiso calc U P R 0.542(6) C 1
H H51B 0.994653 0.56964 0.907191 0.102 Uiso calc U P R 0.542(6) C 1
C C52 1.1210(11) 0.5516(6) 0.9744(7) 0.0852(12) Uani d U P . 0.542(6) C 1
H H52A 1.16453 0.520019 0.981812 0.128 Uiso calc U P R 0.542(6) C 1
H H52B 1.104174 0.564604 1.015548 0.128 Uiso calc U P R 0.542(6) C 1
H H52C 1.157476 0.579309 0.954157 0.128 Uiso calc U P R 0.542(6) C 1
C C29' 0.9592(6) 0.8069(3) 0.3985(4) 0.0181(12) Uani d U P . 0.753(6) A 2
H H29C 0.944873 0.844675 0.406799 0.022 Uiso calc U P R 0.753(6) A 2
H H29D 1.020723 0.796443 0.428634 0.022 Uiso calc U P R 0.753(6) A 2
C C30' 0.9829(13) 0.8017(4) 0.3303(8) 0.021(2) Uani d U P . 0.753(6) A 2
H H30C 0.923572 0.814544 0.299965 0.026 Uiso calc U P R 0.753(6) A 2
H H30D 0.99376 0.763808 0.320818 0.026 Uiso calc U P R 0.753(6) A 2
C C31' 1.0789(6) 0.8336(2) 0.3203(4) 0.0269(9) Uani d U P . 0.753(6) A 2
H H31C 1.066194 0.871625 0.328302 0.04 Uiso calc U P R 0.753(6) A 2
H H31D 1.136756 0.822026 0.352708 0.04 Uiso calc U P R 0.753(6) A 2
C C32' 1.1104(4) 0.8282(2) 0.2544(3) 0.0283(8) Uani d U P . 0.753(6) A 2
H H32C 1.118002 0.790049 0.244879 0.034 Uiso calc U P R 0.753(6) A 2
H H32D 1.178162 0.845225 0.254703 0.034 Uiso calc U P R 0.753(6) A 2
C C33' 1.0351(4) 0.8528(2) 0.2012(3) 0.0288(9) Uani d U P . 0.753(6) A 2
H H33C 1.026333 0.890682 0.211807 0.035 Uiso calc U P R 0.753(6) A 2
H H33D 0.967852 0.835244 0.200888 0.035 Uiso calc U P R 0.753(6) A 2
C C34' 1.0640(5) 0.8496(3) 0.1333(3) 0.0246(14) Uani d U P . 0.753(6) A 2
H H34C 1.132447 0.865816 0.133635 0.03 Uiso calc U P R 0.753(6) A 2
H H34D 1.014194 0.870802 0.103951 0.03 Uiso calc U P R 0.753(6) A 2
C C35' 1.0661(6) 0.7915(3) 0.1064(4) 0.0360(17) Uani d U P . 0.753(6) A 2
H H35C 1.112912 0.769229 0.136416 0.043 Uiso calc U P R 0.753(6) A 2
H H35D 0.996669 0.775758 0.102242 0.043 Uiso calc U P R 0.753(6) A 2
C C36' 1.103(2) 0.7927(10) 0.0406(11) 0.056(5) Uani d U P . 0.753(6) A 2
H H36D 1.062658 0.818765 0.013067 0.083 Uiso calc U P R 0.753(6) A 2
H H36E 1.094042 0.757472 0.020782 0.083 Uiso calc U P R 0.753(6) A 2
H H36F 1.175501 0.802589 0.045991 0.083 Uiso calc U P R 0.753(6) A 2
C C37' 0.3526(15) 0.8165(9) 0.5179(10) 0.0187(14) Uani d U P . 0.378(13) B 2
H H37C 0.368994 0.854176 0.510835 0.022 Uiso calc U P R 0.378(13) B 2
H H37D 0.291754 0.806614 0.486914 0.022 Uiso calc U P R 0.378(13) B 2
C C38' 0.329(2) 0.8084(9) 0.5894(16) 0.027(5) Uani d U P . 0.378(13) B 2
H H38C 0.316898 0.770307 0.596941 0.033 Uiso calc U P R 0.378(13) B 2
H H38D 0.389384 0.819746 0.620143 0.033 Uiso calc U P R 0.378(13) B 2
C C39' 0.235(2) 0.8408(9) 0.6014(15) 0.029(5) Uani d U P . 0.378(13) B 2
H H39C 0.249896 0.878837 0.595459 0.034 Uiso calc U P R 0.378(13) B 2
H H39D 0.177131 0.831189 0.567687 0.034 Uiso calc U P R 0.378(13) B 2
C C40' 0.1998(11) 0.8351(7) 0.6628(7) 0.047(4) Uani d U P . 0.378(13) B 2
H H40C 0.192159 0.796788 0.671705 0.056 Uiso calc U P R 0.378(13) B 2
H H40D 0.131208 0.851624 0.660513 0.056 Uiso calc U P R 0.378(13) B 2
C C41' 0.2681(11) 0.8589(7) 0.7165(7) 0.040(4) Uani d U P . 0.378(13) B 2
H H41C 0.278299 0.896644 0.705967 0.048 Uiso calc U P R 0.378(13) B 2
H H41D 0.335639 0.841174 0.719288 0.048 Uiso calc U P R 0.378(13) B 2
C C42' 0.2342(15) 0.8566(8) 0.7834(9) 0.037(4) Uani d U P . 0.378(13) B 2
H H42C 0.276916 0.881793 0.811777 0.045 Uiso calc U P R 0.378(13) B 2
H H42D 0.162423 0.869251 0.779403 0.045 Uiso calc U P R 0.378(13) B 2
C C43' 0.240(2) 0.8044(10) 0.8149(11) 0.051(6) Uani d U P . 0.378(13) B 2
H H43C 0.310441 0.790594 0.815629 0.061 Uiso calc U P R 0.378(13) B 2
H H43D 0.193229 0.779983 0.78786 0.061 Uiso calc U P R 0.378(13) B 2
C C44' 0.209(3) 0.8010(14) 0.897(2) 0.022(5) Uani d U P . 0.378(13) B 2
H H44D 0.134523 0.797608 0.895504 0.034 Uiso calc U P R 0.378(13) B 2
H H44E 0.232593 0.833398 0.920283 0.034 Uiso calc U P R 0.378(13) B 2
H H44F 0.242874 0.770105 0.919034 0.034 Uiso calc U P R 0.378(13) B 2
C C45' 0.8081(17) 0.5590(7) 0.6480(9) 0.0173(10) Uani d U P . 0.458(6) C 2
H H45C 0.791401 0.523277 0.629826 0.021 Uiso calc U P R 0.458(6) C 2
H H45D 0.883556 0.561707 0.658277 0.021 Uiso calc U P R 0.458(6) C 2
C C46' 0.7621(9) 0.5651(5) 0.7082(6) 0.0183(10) Uani d U P . 0.458(6) C 2
H H46C 0.687253 0.570359 0.697002 0.022 Uiso calc U P R 0.458(6) C 2
H H46D 0.790894 0.597242 0.731213 0.022 Uiso calc U P R 0.458(6) C 2
C C47' 0.782(2) 0.5158(13) 0.7543(15) 0.022(4) Uani d U P . 0.458(6) C 2
H H47C 0.788532 0.482475 0.730151 0.026 Uiso calc U P R 0.458(6) C 2
H H47D 0.72794 0.511667 0.781895 0.026 Uiso calc U P R 0.458(6) C 2
C C48' 0.899(3) 0.5345(12) 0.7989(18) 0.035(4) Uani d U P . 0.458(6) C 2
H H48C 0.950263 0.54007 0.769285 0.042 Uiso calc U P R 0.458(6) C 2
H H48D 0.890299 0.568651 0.820737 0.042 Uiso calc U P R 0.458(6) C 2
C C49' 0.9399(17) 0.4929(9) 0.8490(13) 0.044(4) Uani d U P . 0.458(6) C 2
H H49C 0.88315 0.481607 0.872083 0.053 Uiso calc U P R 0.458(6) C 2
H H49D 0.962354 0.461363 0.82662 0.053 Uiso calc U P R 0.458(6) C 2
C C50' 1.0257(17) 0.5113(8) 0.8963(10) 0.0852(12) Uani d U P . 0.458(6) C 2
H H50C 1.039832 0.484078 0.930376 0.102 Uiso calc U P R 0.458(6) C 2
H H50D 1.004242 0.544098 0.916711 0.102 Uiso calc U P R 0.458(6) C 2
C C51' 1.1243(13) 0.5227(7) 0.8698(8) 0.0852(12) Uani d U P . 0.458(6) C 2
H H51C 1.10953 0.544456 0.830373 0.102 Uiso calc U P R 0.458(6) C 2
H H51D 1.155864 0.488973 0.85861 0.102 Uiso calc U P R 0.458(6) C 2
C C52' 1.2018(13) 0.5539(7) 0.9226(8) 0.0852(12) Uani d U P . 0.458(6) C 2
H H52D 1.263214 0.532269 0.935078 0.128 Uiso calc U P R 0.458(6) C 2
H H52E 1.168315 0.560857 0.960415 0.128 Uiso calc U P R 0.458(6) C 2
H H52F 1.22122 0.587635 0.904518 0.128 Uiso calc U P R 0.458(6) C 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N2 . 2.059(3) ?
Ru1 N3 . 2.072(3) ?
Ru1 N1 . 2.072(3) ?
Ru1 C17 . 2.145(4) ?
Ru1 C20 . 2.153(4) ?
Ru1 C18 . 2.155(4) ?
Ru1 C16 . 2.156(4) ?
Ru1 C19 . 2.160(4) ?
Ru2 N10 . 2.073(3) ?
Ru2 N11 . 2.074(3) ?
Ru2 N12 . 2.079(3) ?
Ru2 C3 . 2.146(4) ?
Ru2 C2 . 2.151(4) ?
Ru2 C1 . 2.151(4) ?
Ru2 C4 . 2.153(4) ?
Ru2 C5 . 2.156(4) ?
Ru3 N4 . 2.057(3) ?
Ru3 N6 . 2.067(3) ?
Ru3 N5 . 2.072(3) ?
Ru3 C14 . 2.133(4) ?
Ru3 C15 . 2.145(4) ?
Ru3 C12 . 2.148(4) ?
Ru3 C13 . 2.149(4) ?
Ru3 C11 . 2.153(4) ?
Ru4 N8 . 2.065(3) ?
Ru4 N7 . 2.070(3) ?
Ru4 N9 . 2.080(3) ?
Ru4 C10 . 2.138(4) ?
Ru4 C8 . 2.148(4) ?
Ru4 C9 . 2.154(4) ?
Ru4 C6 . 2.156(4) ?
Ru4 C7 . 2.159(4) ?
N1 C63 . 1.146(5) ?
N2 C61 . 1.141(5) ?
N3 C53 . 1.147(5) ?
N4 C55 . 1.143(5) ?
N5 C59 . 1.141(5) ?
N6 C58 . 1.146(5) ?
N7 C57 . 1.143(5) ?
N8 C60 . 1.143(5) ?
N9 C62 . 1.144(5) ?
N10 C56 . 1.140(5) ?
N11 C64 . 1.142(5) ?
N12 C54 . 1.144(5) ?
C1 C5 . 1.393(6) ?
C1 C2 . 1.427(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.422(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.421(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.431(6) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 C10 . 1.413(6) ?
C6 C7 . 1.431(6) ?
C6 H6 . 0.95 ?
C7 C8 . 1.397(6) ?
C7 H7 . 0.95 ?
C8 C9 . 1.423(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.426(6) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C11 C15 . 1.413(6) ?
C11 C12 . 1.431(6) ?
C11 H11 . 0.95 ?
C12 C13 . 1.412(6) ?
C12 H12 . 0.95 ?
C13 C14 . 1.407(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.435(5) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.418(7) ?
C16 C20 . 1.422(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.415(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.424(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.407(5) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.539(5) ?
C21 B1 . 1.616(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.543(6) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.535(8) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.518(8) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.536(8) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.449(8) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.498(8) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C53 B4 . 1.602(5) ?
C54 B4 . 1.607(5) ?
C55 B4 . 1.604(5) ?
C56 B3 . 1.611(5) ?
C57 B3 . 1.607(5) ?
C58 B3 . 1.595(6) ?
C59 B1 . 1.604(5) ?
C60 B1 . 1.603(5) ?
C61 B1 . 1.609(5) ?
C62 B2 . 1.609(6) ?
C63 B2 . 1.611(6) ?
C64 B2 . 1.598(5) ?
B2 C29 . 1.62(3) ?
B2 C29' . 1.620(10) ?
B3 C37 . 1.602(13) ?
B3 C37' . 1.66(2) ?
B4 C45' . 1.62(2) ?
B4 C45 . 1.629(18) ?
C29 C30 . 1.54(7) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.46(6) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.54(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.51(2) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.46(3) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.25(4) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.32(8) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.49(2) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 C39 . 1.53(2) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 C40 . 1.58(2) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 C41 . 1.511(12) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C42 . 1.524(12) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.498(13) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C43 C44 . 1.31(3) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.55(2) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.56(3) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.27(4) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.55(3) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.62(3) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.470(19) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 C52 . 1.532(18) ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C29' C30' . 1.516(19) ?
C29' H29C . 0.99 ?
C29' H29D . 0.99 ?
C30' C31' . 1.540(17) ?
C30' H30C . 0.99 ?
C30' H30D . 0.99 ?
C31' C32' . 1.510(9) ?
C31' H31C . 0.99 ?
C31' H31D . 0.99 ?
C32' C33' . 1.516(8) ?
C32' H32C . 0.99 ?
C32' H32D . 0.99 ?
C33' C34' . 1.532(9) ?
C33' H33C . 0.99 ?
C33' H33D . 0.99 ?
C34' C35' . 1.572(10) ?
C34' H34C . 0.99 ?
C34' H34D . 0.99 ?
C35' C36' . 1.53(3) ?
C35' H35C . 0.99 ?
C35' H35D . 0.99 ?
C36' H36D . 0.98 ?
C36' H36E . 0.98 ?
C36' H36F . 0.98 ?
C37' C38' . 1.59(4) ?
C37' H37C . 0.99 ?
C37' H37D . 0.99 ?
C38' C39' . 1.54(4) ?
C38' H38C . 0.99 ?
C38' H38D . 0.99 ?
C39' C40' . 1.44(3) ?
C39' H39C . 0.99 ?
C39' H39D . 0.99 ?
C40' C41' . 1.47(2) ?
C40' H40C . 0.99 ?
C40' H40D . 0.99 ?
C41' C42' . 1.54(2) ?
C41' H41C . 0.99 ?
C41' H41D . 0.99 ?
C42' C43' . 1.47(3) ?
C42' H42C . 0.99 ?
C42' H42D . 0.99 ?
C43' C44' . 1.83(5) ?
C43' H43C . 0.99 ?
C43' H43D . 0.99 ?
C44' H44D . 0.98 ?
C44' H44E . 0.98 ?
C44' H44F . 0.98 ?
C45' C46' . 1.49(2) ?
C45' H45C . 0.99 ?
C45' H45D . 0.99 ?
C46' C47' . 1.58(4) ?
C46' H46C . 0.99 ?
C46' H46D . 0.99 ?
C47' C48' . 1.75(5) ?
C47' H47C . 0.99 ?
C47' H47D . 0.99 ?
C48' C49' . 1.53(4) ?
C48' H48C . 0.99 ?
C48' H48D . 0.99 ?
C49' C50' . 1.47(3) ?
C49' H49C . 0.99 ?
C49' H49D . 0.99 ?
C50' C51' . 1.51(3) ?
C50' H50C . 0.99 ?
C50' H50D . 0.99 ?
C51' C52' . 1.60(2) ?
C51' H51C . 0.99 ?
C51' H51D . 0.99 ?
C52' H52D . 0.98 ?
C52' H52E . 0.98 ?
C52' H52F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ru1 N3 . . 83.94(12) ?
N2 Ru1 N1 . . 84.75(11) ?
N3 Ru1 N1 . . 83.38(11) ?
N2 Ru1 C17 . . 93.58(14) ?
N3 Ru1 C17 . . 142.33(17) ?
N1 Ru1 C17 . . 133.96(16) ?
N2 Ru1 C20 . . 145.43(14) ?
N3 Ru1 C20 . . 97.95(13) ?
N1 Ru1 C20 . . 129.82(14) ?
C17 Ru1 C20 . . 64.07(17) ?
N2 Ru1 C18 . . 114.87(14) ?
N3 Ru1 C18 . . 160.71(14) ?
N1 Ru1 C18 . . 101.80(15) ?
C17 Ru1 C18 . . 38.42(18) ?
C20 Ru1 C18 . . 64.35(16) ?
N2 Ru1 C16 . . 107.74(14) ?
N3 Ru1 C16 . . 106.78(15) ?
N1 Ru1 C16 . . 164.38(14) ?
C17 Ru1 C16 . . 38.50(18) ?
C20 Ru1 C16 . . 38.53(16) ?
C18 Ru1 C16 . . 64.76(17) ?
N2 Ru1 C19 . . 153.38(13) ?
N3 Ru1 C19 . . 122.49(13) ?
N1 Ru1 C19 . . 100.25(13) ?
C17 Ru1 C19 . . 64.06(16) ?
C20 Ru1 C19 . . 38.09(14) ?
C18 Ru1 C19 . . 38.53(15) ?
C16 Ru1 C19 . . 64.37(15) ?
N10 Ru2 N11 . . 84.18(12) ?
N10 Ru2 N12 . . 85.96(11) ?
N11 Ru2 N12 . . 83.17(11) ?
N10 Ru2 C3 . . 136.16(16) ?
N11 Ru2 C3 . . 95.67(14) ?
N12 Ru2 C3 . . 137.71(16) ?
N10 Ru2 C2 . . 161.67(14) ?
N11 Ru2 C2 . . 112.46(15) ?
N12 Ru2 C2 . . 103.08(14) ?
C3 Ru2 C2 . . 38.67(17) ?
N10 Ru2 C1 . . 125.06(15) ?
N11 Ru2 C1 . . 150.76(15) ?
N12 Ru2 C1 . . 97.36(14) ?
C3 Ru2 C1 . . 64.38(17) ?
C2 Ru2 C1 . . 38.75(17) ?
N10 Ru2 C4 . . 101.99(14) ?
N11 Ru2 C4 . . 113.99(15) ?
N12 Ru2 C4 . . 161.51(14) ?
C3 Ru2 C4 . . 38.61(18) ?
C2 Ru2 C4 . . 64.93(16) ?
C1 Ru2 C4 . . 64.36(16) ?
N10 Ru2 C5 . . 97.33(14) ?
N11 Ru2 C5 . . 152.57(15) ?
N12 Ru2 C5 . . 124.25(14) ?
C3 Ru2 C5 . . 64.38(17) ?
C2 Ru2 C5 . . 64.37(16) ?
C1 Ru2 C5 . . 37.73(16) ?
C4 Ru2 C5 . . 38.78(17) ?
N4 Ru3 N6 . . 85.35(11) ?
N4 Ru3 N5 . . 84.10(11) ?
N6 Ru3 N5 . . 83.89(11) ?
N4 Ru3 C14 . . 156.37(13) ?
N6 Ru3 C14 . . 100.98(13) ?
N5 Ru3 C14 . . 119.04(14) ?
N4 Ru3 C15 . . 140.81(13) ?
N6 Ru3 C15 . . 133.81(14) ?
N5 Ru3 C15 . . 96.86(13) ?
C14 Ru3 C15 . . 39.20(15) ?
N4 Ru3 C12 . . 93.74(13) ?
N6 Ru3 C12 . . 129.52(14) ?
N5 Ru3 C12 . . 146.35(14) ?
C14 Ru3 C12 . . 64.57(15) ?
C15 Ru3 C12 . . 64.35(15) ?
N4 Ru3 C13 . . 118.36(14) ?
N6 Ru3 C13 . . 99.60(13) ?
N5 Ru3 C13 . . 157.40(14) ?
C14 Ru3 C13 . . 38.37(16) ?
C15 Ru3 C13 . . 64.56(15) ?
C12 Ru3 C13 . . 38.38(16) ?
N4 Ru3 C11 . . 104.33(13) ?
N6 Ru3 C11 . . 164.22(13) ?
N5 Ru3 C11 . . 109.19(13) ?
C14 Ru3 C11 . . 65.27(15) ?
C15 Ru3 C11 . . 38.38(15) ?
C12 Ru3 C11 . . 38.88(15) ?
C13 Ru3 C11 . . 64.91(15) ?
N8 Ru4 N7 . . 84.15(12) ?
N8 Ru4 N9 . . 85.18(12) ?
N7 Ru4 N9 . . 84.04(12) ?
N8 Ru4 C10 . . 139.57(16) ?
N7 Ru4 C10 . . 95.40(14) ?
N9 Ru4 C10 . . 135.12(15) ?
N8 Ru4 C8 . . 96.41(14) ?
N7 Ru4 C8 . . 148.84(16) ?
N9 Ru4 C8 . . 127.10(15) ?
C10 Ru4 C8 . . 64.27(17) ?
N8 Ru4 C9 . . 103.89(15) ?
N7 Ru4 C9 . . 110.88(15) ?
N9 Ru4 C9 . . 163.00(14) ?
C10 Ru4 C9 . . 38.80(17) ?
C8 Ru4 C9 . . 38.63(17) ?
N8 Ru4 C6 . . 160.02(14) ?
N7 Ru4 C6 . . 114.96(14) ?
N9 Ru4 C6 . . 101.90(14) ?
C10 Ru4 C6 . . 38.42(16) ?
C8 Ru4 C6 . . 64.34(16) ?
C9 Ru4 C6 . . 64.98(16) ?
N8 Ru4 C7 . . 122.18(14) ?
N7 Ru4 C7 . . 153.63(14) ?
N9 Ru4 C7 . . 98.55(14) ?
C10 Ru4 C7 . . 64.25(16) ?
C8 Ru4 C7 . . 37.86(16) ?
C9 Ru4 C7 . . 64.46(16) ?
C6 Ru4 C7 . . 38.73(15) ?
C63 N1 Ru1 . . 171.8(3) ?
C61 N2 Ru1 . . 177.7(3) ?
C53 N3 Ru1 . . 170.7(3) ?
C55 N4 Ru3 . . 178.9(3) ?
C59 N5 Ru3 . . 170.9(3) ?
C58 N6 Ru3 . . 172.7(3) ?
C57 N7 Ru4 . . 175.3(3) ?
C60 N8 Ru4 . . 173.2(3) ?
C62 N9 Ru4 . . 173.0(3) ?
C56 N10 Ru2 . . 173.9(3) ?
C64 N11 Ru2 . . 175.0(3) ?
C54 N12 Ru2 . . 173.2(3) ?
C5 C1 C2 . . 108.9(4) ?
C5 C1 Ru2 . . 71.4(2) ?
C2 C1 Ru2 . . 70.6(2) ?
C5 C1 H1 . . 125.5 ?
C2 C1 H1 . . 125.5 ?
Ru2 C1 H1 . . 124.1 ?
C3 C2 C1 . . 106.9(4) ?
C3 C2 Ru2 . . 70.5(2) ?
C1 C2 Ru2 . . 70.6(2) ?
C3 C2 H2 . . 126.6 ?
C1 C2 H2 . . 126.6 ?
Ru2 C2 H2 . . 124.0 ?
C4 C3 C2 . . 108.7(4) ?
C4 C3 Ru2 . . 71.0(2) ?
C2 C3 Ru2 . . 70.9(2) ?
C4 C3 H3 . . 125.7 ?
C2 C3 H3 . . 125.7 ?
Ru2 C3 H3 . . 124.1 ?
C3 C4 C5 . . 107.0(4) ?
C3 C4 Ru2 . . 70.4(2) ?
C5 C4 Ru2 . . 70.7(2) ?
C3 C4 H4 . . 126.5 ?
C5 C4 H4 . . 126.5 ?
Ru2 C4 H4 . . 124.0 ?
C1 C5 C4 . . 108.5(4) ?
C1 C5 Ru2 . . 70.9(2) ?
C4 C5 Ru2 . . 70.5(2) ?
C1 C5 H5 . . 125.7 ?
C4 C5 H5 . . 125.7 ?
Ru2 C5 H5 . . 124.5 ?
C10 C6 C7 . . 106.9(4) ?
C10 C6 Ru4 . . 70.1(2) ?
C7 C6 Ru4 . . 70.8(2) ?
C10 C6 H6 . . 126.5 ?
C7 C6 H6 . . 126.5 ?
Ru4 C6 H6 . . 124.2 ?
C8 C7 C6 . . 108.2(4) ?
C8 C7 Ru4 . . 70.6(2) ?
C6 C7 Ru4 . . 70.5(2) ?
C8 C7 H7 . . 125.9 ?
C6 C7 H7 . . 125.9 ?
Ru4 C7 H7 . . 124.6 ?
C7 C8 C9 . . 109.3(4) ?
C7 C8 Ru4 . . 71.5(2) ?
C9 C8 Ru4 . . 70.9(2) ?
C7 C8 H8 . . 125.4 ?
C9 C8 H8 . . 125.4 ?
Ru4 C8 H8 . . 123.8 ?
C8 C9 C10 . . 106.3(4) ?
C8 C9 Ru4 . . 70.4(2) ?
C10 C9 Ru4 . . 70.0(2) ?
C8 C9 H9 . . 126.9 ?
C10 C9 H9 . . 126.9 ?
Ru4 C9 H9 . . 124.3 ?
C6 C10 C9 . . 109.3(4) ?
C6 C10 Ru4 . . 71.5(2) ?
C9 C10 Ru4 . . 71.2(2) ?
C6 C10 H10 . . 125.4 ?
C9 C10 H10 . . 125.4 ?
Ru4 C10 H10 . . 123.6 ?
C15 C11 C12 . . 107.0(3) ?
C15 C11 Ru3 . . 70.5(2) ?
C12 C11 Ru3 . . 70.4(2) ?
C15 C11 H11 . . 126.5 ?
C12 C11 H11 . . 126.5 ?
Ru3 C11 H11 . . 124.2 ?
C13 C12 C11 . . 108.5(3) ?
C13 C12 Ru3 . . 70.8(2) ?
C11 C12 Ru3 . . 70.7(2) ?
C13 C12 H12 . . 125.7 ?
C11 C12 H12 . . 125.7 ?
Ru3 C12 H12 . . 124.3 ?
C14 C13 C12 . . 108.4(3) ?
C14 C13 Ru3 . . 70.2(2) ?
C12 C13 Ru3 . . 70.8(2) ?
C14 C13 H13 . . 125.8 ?
C12 C13 H13 . . 125.8 ?
Ru3 C13 H13 . . 124.8 ?
C13 C14 C15 . . 107.5(3) ?
C13 C14 Ru3 . . 71.4(2) ?
C15 C14 Ru3 . . 70.8(2) ?
C13 C14 H14 . . 126.2 ?
C15 C14 H14 . . 126.2 ?
Ru3 C14 H14 . . 123.2 ?
C11 C15 C14 . . 108.5(3) ?
C11 C15 Ru3 . . 71.1(2) ?
C14 C15 Ru3 . . 70.0(2) ?
C11 C15 H15 . . 125.7 ?
C14 C15 H15 . . 125.7 ?
Ru3 C15 H15 . . 124.8 ?
C17 C16 C20 . . 106.8(4) ?
C17 C16 Ru1 . . 70.4(2) ?
C20 C16 Ru1 . . 70.6(2) ?
C17 C16 H16 . . 126.6 ?
C20 C16 H16 . . 126.6 ?
Ru1 C16 H16 . . 124.1 ?
C18 C17 C16 . . 109.2(4) ?
C18 C17 Ru1 . . 71.2(2) ?
C16 C17 Ru1 . . 71.1(2) ?
C18 C17 H17 . . 125.4 ?
C16 C17 H17 . . 125.4 ?
Ru1 C17 H17 . . 123.9 ?
C17 C18 C19 . . 107.1(4) ?
C17 C18 Ru1 . . 70.4(2) ?
C19 C18 Ru1 . . 70.9(2) ?
C17 C18 H18 . . 126.5 ?
C19 C18 H18 . . 126.5 ?
Ru1 C18 H18 . . 123.9 ?
C20 C19 C18 . . 108.2(4) ?
C20 C19 Ru1 . . 70.7(2) ?
C18 C19 Ru1 . . 70.6(2) ?
C20 C19 H19 . . 125.9 ?
C18 C19 H19 . . 125.9 ?
Ru1 C19 H19 . . 124.5 ?
C19 C20 C16 . . 108.7(4) ?
C19 C20 Ru1 . . 71.2(2) ?
C16 C20 Ru1 . . 70.8(2) ?
C19 C20 H20 . . 125.7 ?
C16 C20 H20 . . 125.7 ?
Ru1 C20 H20 . . 123.9 ?
C22 C21 B1 . . 114.5(3) ?
C22 C21 H21A . . 108.6 ?
B1 C21 H21A . . 108.6 ?
C22 C21 H21B . . 108.6 ?
B1 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
C21 C22 C23 . . 112.1(4) ?
C21 C22 H22A . . 109.2 ?
C23 C22 H22A . . 109.2 ?
C21 C22 H22B . . 109.2 ?
C23 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C24 C23 C22 . . 112.3(5) ?
C24 C23 H23A . . 109.1 ?
C22 C23 H23A . . 109.1 ?
C24 C23 H23B . . 109.1 ?
C22 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.9 ?
C25 C24 C23 . . 113.4(5) ?
C25 C24 H24A . . 108.9 ?
C23 C24 H24A . . 108.9 ?
C25 C24 H24B . . 108.9 ?
C23 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.7 ?
C24 C25 C26 . . 112.9(5) ?
C24 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
C24 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C27 C26 C25 . . 117.5(5) ?
C27 C26 H26A . . 107.9 ?
C25 C26 H26A . . 107.9 ?
C27 C26 H26B . . 107.9 ?
C25 C26 H26B . . 107.9 ?
H26A C26 H26B . . 107.2 ?
C26 C27 C28 . . 114.7(5) ?
C26 C27 H27A . . 108.6 ?
C28 C27 H27A . . 108.6 ?
C26 C27 H27B . . 108.6 ?
C28 C27 H27B . . 108.6 ?
H27A C27 H27B . . 107.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N3 C53 B4 . . 176.5(4) ?
N12 C54 B4 . . 173.9(4) ?
N4 C55 B4 . . 177.0(4) ?
N10 C56 B3 . . 174.7(4) ?
N7 C57 B3 . . 179.8(4) ?
N6 C58 B3 . . 175.9(4) ?
N5 C59 B1 . . 176.9(4) ?
N8 C60 B1 . . 175.3(4) ?
N2 C61 B1 . . 177.4(4) ?
N9 C62 B2 . . 176.0(4) ?
N1 C63 B2 . . 177.0(4) ?
N11 C64 B2 . . 179.0(4) ?
C60 B1 C59 . . 106.5(3) ?
C60 B1 C61 . . 104.7(3) ?
C59 B1 C61 . . 106.5(3) ?
C60 B1 C21 . . 114.8(3) ?
C59 B1 C21 . . 111.5(3) ?
C61 B1 C21 . . 112.2(3) ?
C64 B2 C62 . . 106.4(3) ?
C64 B2 C63 . . 106.9(3) ?
C62 B2 C63 . . 104.8(3) ?
C64 B2 C29 . . 110.9(10) ?
C62 B2 C29 . . 108.2(10) ?
C63 B2 C29 . . 118.8(10) ?
C64 B2 C29' . . 111.5(4) ?
C62 B2 C29' . . 115.6(4) ?
C63 B2 C29' . . 111.1(4) ?
C58 B3 C37 . . 115.1(5) ?
C58 B3 C57 . . 106.5(3) ?
C37 B3 C57 . . 111.8(5) ?
C58 B3 C56 . . 104.7(3) ?
C37 B3 C56 . . 111.9(5) ?
C57 B3 C56 . . 106.1(3) ?
C58 B3 C37' . . 110.8(8) ?
C57 B3 C37' . . 109.1(8) ?
C56 B3 C37' . . 118.9(7) ?
C53 B4 C55 . . 106.2(3) ?
C53 B4 C54 . . 107.1(3) ?
C55 B4 C54 . . 104.3(3) ?
C53 B4 C45' . . 109.7(7) ?
C55 B4 C45' . . 110.5(8) ?
C54 B4 C45' . . 118.4(7) ?
C53 B4 C45 . . 112.6(6) ?
C55 B4 C45 . . 113.1(7) ?
C54 B4 C45 . . 113.0(6) ?
C30 C29 B2 . . 122.(2) ?
C30 C29 H29A . . 106.8 ?
B2 C29 H29A . . 106.8 ?
C30 C29 H29B . . 106.8 ?
B2 C29 H29B . . 106.8 ?
H29A C29 H29B . . 106.6 ?
C31 C30 C29 . . 118.(4) ?
C31 C30 H30A . . 107.8 ?
C29 C30 H30A . . 107.8 ?
C31 C30 H30B . . 107.8 ?
C29 C30 H30B . . 107.8 ?
H30A C30 H30B . . 107.1 ?
C30 C31 C32 . . 114.(3) ?
C30 C31 H31A . . 108.8 ?
C32 C31 H31A . . 108.8 ?
C30 C31 H31B . . 108.8 ?
C32 C31 H31B . . 108.8 ?
H31A C31 H31B . . 107.7 ?
C33 C32 C31 . . 118.6(15) ?
C33 C32 H32A . . 107.7 ?
C31 C32 H32A . . 107.7 ?
C33 C32 H32B . . 107.7 ?
C31 C32 H32B . . 107.7 ?
H32A C32 H32B . . 107.1 ?
C34 C33 C32 . . 119.7(17) ?
C34 C33 H33A . . 107.4 ?
C32 C33 H33A . . 107.4 ?
C34 C33 H33B . . 107.4 ?
C32 C33 H33B . . 107.4 ?
H33A C33 H33B . . 106.9 ?
C35 C34 C33 . . 132.(3) ?
C35 C34 H34A . . 104.3 ?
C33 C34 H34A . . 104.3 ?
C35 C34 H34B . . 104.3 ?
C33 C34 H34B . . 104.3 ?
H34A C34 H34B . . 105.6 ?
C34 C35 C36 . . 139.(4) ?
C34 C35 H35A . . 102.3 ?
C36 C35 H35A . . 102.3 ?
C34 C35 H35B . . 102.3 ?
C36 C35 H35B . . 102.3 ?
H35A C35 H35B . . 104.8 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 B3 . . 119.3(10) ?
C38 C37 H37A . . 107.5 ?
B3 C37 H37A . . 107.5 ?
C38 C37 H37B . . 107.5 ?
B3 C37 H37B . . 107.5 ?
H37A C37 H37B . . 107.0 ?
C37 C38 C39 . . 114.0(13) ?
C37 C38 H38A . . 108.8 ?
C39 C38 H38A . . 108.8 ?
C37 C38 H38B . . 108.8 ?
C39 C38 H38B . . 108.8 ?
H38A C38 H38B . . 107.6 ?
C38 C39 C40 . . 113.4(13) ?
C38 C39 H39A . . 108.9 ?
C40 C39 H39A . . 108.9 ?
C38 C39 H39B . . 108.9 ?
C40 C39 H39B . . 108.9 ?
H39A C39 H39B . . 107.7 ?
C41 C40 C39 . . 116.7(8) ?
C41 C40 H40A . . 108.1 ?
C39 C40 H40A . . 108.1 ?
C41 C40 H40B . . 108.1 ?
C39 C40 H40B . . 108.1 ?
H40A C40 H40B . . 107.3 ?
C40 C41 C42 . . 114.8(7) ?
C40 C41 H41A . . 108.6 ?
C42 C41 H41A . . 108.6 ?
C40 C41 H41B . . 108.6 ?
C42 C41 H41B . . 108.6 ?
H41A C41 H41B . . 107.5 ?
C43 C42 C41 . . 115.0(8) ?
C43 C42 H42A . . 108.5 ?
C41 C42 H42A . . 108.5 ?
C43 C42 H42B . . 108.5 ?
C41 C42 H42B . . 108.5 ?
H42A C42 H42B . . 107.5 ?
C44 C43 C42 . . 111.3(16) ?
C44 C43 H43A . . 109.4 ?
C42 C43 H43A . . 109.4 ?
C44 C43 H43B . . 109.4 ?
C42 C43 H43B . . 109.4 ?
H43A C43 H43B . . 108.0 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 B4 . . 116.2(11) ?
C46 C45 H45A . . 108.2 ?
B4 C45 H45A . . 108.2 ?
C46 C45 H45B . . 108.2 ?
B4 C45 H45B . . 108.2 ?
H45A C45 H45B . . 107.4 ?
C45 C46 C47 . . 110.6(14) ?
C45 C46 H46A . . 109.5 ?
C47 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
C47 C46 H46B . . 109.5 ?
H46A C46 H46B . . 108.1 ?
C48 C47 C46 . . 126.(3) ?
C48 C47 H47A . . 105.7 ?
C46 C47 H47A . . 105.7 ?
C48 C47 H47B . . 105.7 ?
C46 C47 H47B . . 105.7 ?
H47A C47 H47B . . 106.2 ?
C47 C48 C49 . . 115.(2) ?
C47 C48 H48A . . 108.6 ?
C49 C48 H48A . . 108.6 ?
C47 C48 H48B . . 108.6 ?
C49 C48 H48B . . 108.6 ?
H48A C48 H48B . . 107.6 ?
C48 C49 C50 . . 111.2(17) ?
C48 C49 H49A . . 109.4 ?
C50 C49 H49A . . 109.4 ?
C48 C49 H49B . . 109.4 ?
C50 C49 H49B . . 109.4 ?
H49A C49 H49B . . 108.0 ?
C51 C50 C49 . . 107.6(14) ?
C51 C50 H50A . . 110.2 ?
C49 C50 H50A . . 110.2 ?
C51 C50 H50B . . 110.2 ?
C49 C50 H50B . . 110.2 ?
H50A C50 H50B . . 108.5 ?
C50 C51 C52 . . 114.3(13) ?
C50 C51 H51A . . 108.7 ?
C52 C51 H51A . . 108.7 ?
C50 C51 H51B . . 108.7 ?
C52 C51 H51B . . 108.7 ?
H51A C51 H51B . . 107.6 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C30' C29' B2 . . 114.2(8) ?
C30' C29' H29C . . 108.7 ?
B2 C29' H29C . . 108.7 ?
C30' C29' H29D . . 108.7 ?
B2 C29' H29D . . 108.7 ?
H29C C29' H29D . . 107.6 ?
C29' C30' C31' . . 111.7(10) ?
C29' C30' H30C . . 109.3 ?
C31' C30' H30C . . 109.3 ?
C29' C30' H30D . . 109.3 ?
C31' C30' H30D . . 109.3 ?
H30C C30' H30D . . 107.9 ?
C32' C31' C30' . . 114.8(8) ?
C32' C31' H31C . . 108.6 ?
C30' C31' H31C . . 108.6 ?
C32' C31' H31D . . 108.6 ?
C30' C31' H31D . . 108.6 ?
H31C C31' H31D . . 107.6 ?
C31' C32' C33' . . 113.8(5) ?
C31' C32' H32C . . 108.8 ?
C33' C32' H32C . . 108.8 ?
C31' C32' H32D . . 108.8 ?
C33' C32' H32D . . 108.8 ?
H32C C32' H32D . . 107.7 ?
C32' C33' C34' . . 116.2(5) ?
C32' C33' H33C . . 108.2 ?
C34' C33' H33C . . 108.2 ?
C32' C33' H33D . . 108.2 ?
C34' C33' H33D . . 108.2 ?
H33C C33' H33D . . 107.4 ?
C33' C34' C35' . . 113.9(5) ?
C33' C34' H34C . . 108.8 ?
C35' C34' H34C . . 108.8 ?
C33' C34' H34D . . 108.8 ?
C35' C34' H34D . . 108.8 ?
H34C C34' H34D . . 107.7 ?
C36' C35' C34' . . 109.4(10) ?
C36' C35' H35C . . 109.8 ?
C34' C35' H35C . . 109.8 ?
C36' C35' H35D . . 109.8 ?
C34' C35' H35D . . 109.8 ?
H35C C35' H35D . . 108.2 ?
C35' C36' H36D . . 109.5 ?
C35' C36' H36E . . 109.5 ?
H36D C36' H36E . . 109.5 ?
C35' C36' H36F . . 109.5 ?
H36D C36' H36F . . 109.5 ?
H36E C36' H36F . . 109.5 ?
C38' C37' B3 . . 108.7(16) ?
C38' C37' H37C . . 109.9 ?
B3 C37' H37C . . 109.9 ?
C38' C37' H37D . . 109.9 ?
B3 C37' H37D . . 109.9 ?
H37C C37' H37D . . 108.3 ?
C39' C38' C37' . . 111.(2) ?
C39' C38' H38C . . 109.4 ?
C37' C38' H38C . . 109.4 ?
C39' C38' H38D . . 109.4 ?
C37' C38' H38D . . 109.4 ?
H38C C38' H38D . . 108.0 ?
C40' C39' C38' . . 118.(2) ?
C40' C39' H39C . . 107.9 ?
C38' C39' H39C . . 107.9 ?
C40' C39' H39D . . 107.9 ?
C38' C39' H39D . . 107.9 ?
H39C C39' H39D . . 107.2 ?
C39' C40' C41' . . 114.2(17) ?
C39' C40' H40C . . 108.7 ?
C41' C40' H40C . . 108.7 ?
C39' C40' H40D . . 108.7 ?
C41' C40' H40D . . 108.7 ?
H40C C40' H40D . . 107.6 ?
C40' C41' C42' . . 117.4(13) ?
C40' C41' H41C . . 107.9 ?
C42' C41' H41C . . 107.9 ?
C40' C41' H41D . . 107.9 ?
C42' C41' H41D . . 107.9 ?
H41C C41' H41D . . 107.2 ?
C43' C42' C41' . . 116.3(17) ?
C43' C42' H42C . . 108.2 ?
C41' C42' H42C . . 108.2 ?
C43' C42' H42D . . 108.2 ?
C41' C42' H42D . . 108.2 ?
H42C C42' H42D . . 107.4 ?
C42' C43' C44' . . 118.(2) ?
C42' C43' H43C . . 107.9 ?
C44' C43' H43C . . 107.9 ?
C42' C43' H43D . . 107.9 ?
C44' C43' H43D . . 107.9 ?
H43C C43' H43D . . 107.2 ?
C43' C44' H44D . . 109.5 ?
C43' C44' H44E . . 109.5 ?
H44D C44' H44E . . 109.5 ?
C43' C44' H44F . . 109.5 ?
H44D C44' H44F . . 109.5 ?
H44E C44' H44F . . 109.5 ?
C46' C45' B4 . . 112.5(13) ?
C46' C45' H45C . . 109.1 ?
B4 C45' H45C . . 109.1 ?
C46' C45' H45D . . 109.1 ?
B4 C45' H45D . . 109.1 ?
H45C C45' H45D . . 107.8 ?
C45' C46' C47' . . 112.9(16) ?
C45' C46' H46C . . 109.0 ?
C47' C46' H46C . . 109.0 ?
C45' C46' H46D . . 109.0 ?
C47' C46' H46D . . 109.0 ?
H46C C46' H46D . . 107.8 ?
C46' C47' C48' . . 100.(2) ?
C46' C47' H47C . . 111.8 ?
C48' C47' H47C . . 111.8 ?
C46' C47' H47D . . 111.8 ?
C48' C47' H47D . . 111.8 ?
H47C C47' H47D . . 109.5 ?
C49' C48' C47' . . 112.(2) ?
C49' C48' H48C . . 109.2 ?
C47' C48' H48C . . 109.2 ?
C49' C48' H48D . . 109.2 ?
C47' C48' H48D . . 109.2 ?
H48C C48' H48D . . 107.9 ?
C50' C49' C48' . . 114.1(19) ?
C50' C49' H49C . . 108.7 ?
C48' C49' H49C . . 108.7 ?
C50' C49' H49D . . 108.7 ?
C48' C49' H49D . . 108.7 ?
H49C C49' H49D . . 107.6 ?
C49' C50' C51' . . 115.4(18) ?
C49' C50' H50C . . 108.4 ?
C51' C50' H50C . . 108.4 ?
C49' C50' H50D . . 108.4 ?
C51' C50' H50D . . 108.4 ?
H50C C50' H50D . . 107.5 ?
C50' C51' C52' . . 109.5(14) ?
C50' C51' H51C . . 109.8 ?
C52' C51' H51C . . 109.8 ?
C50' C51' H51D . . 109.8 ?
C52' C51' H51D . . 109.8 ?
H51C C51' H51D . . 108.2 ?
C51' C52' H52D . . 109.5 ?
C51' C52' H52E . . 109.5 ?
H52D C52' H52E . . 109.5 ?
C51' C52' H52F . . 109.5 ?
H52D C52' H52F . . 109.5 ?
H52E C52' H52F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.1(4) ?
Ru2 C1 C2 C3 . . . . 61.5(3) ?
C5 C1 C2 Ru2 . . . . -61.4(3) ?
C1 C2 C3 C4 . . . . -0.4(4) ?
Ru2 C2 C3 C4 . . . . 61.2(3) ?
C1 C2 C3 Ru2 . . . . -61.6(3) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
Ru2 C3 C4 C5 . . . . 61.7(3) ?
C2 C3 C4 Ru2 . . . . -61.1(3) ?
C2 C1 C5 C4 . . . . 0.2(4) ?
Ru2 C1 C5 C4 . . . . -60.7(3) ?
C2 C1 C5 Ru2 . . . . 60.9(3) ?
C3 C4 C5 C1 . . . . -0.5(4) ?
Ru2 C4 C5 C1 . . . . 61.0(3) ?
C3 C4 C5 Ru2 . . . . -61.5(3) ?
C10 C6 C7 C8 . . . . -0.3(4) ?
Ru4 C6 C7 C8 . . . . 60.9(3) ?
C10 C6 C7 Ru4 . . . . -61.1(3) ?
C6 C7 C8 C9 . . . . 0.4(4) ?
Ru4 C7 C8 C9 . . . . 61.2(3) ?
C6 C7 C8 Ru4 . . . . -60.8(3) ?
C7 C8 C9 C10 . . . . -0.4(4) ?
Ru4 C8 C9 C10 . . . . 61.2(3) ?
C7 C8 C9 Ru4 . . . . -61.5(3) ?
C7 C6 C10 C9 . . . . 0.0(4) ?
Ru4 C6 C10 C9 . . . . -61.5(3) ?
C7 C6 C10 Ru4 . . . . 61.5(3) ?
C8 C9 C10 C6 . . . . 0.2(4) ?
Ru4 C9 C10 C6 . . . . 61.7(3) ?
C8 C9 C10 Ru4 . . . . -61.5(3) ?
C15 C11 C12 C13 . . . . -0.3(4) ?
Ru3 C11 C12 C13 . . . . 61.1(3) ?
C15 C11 C12 Ru3 . . . . -61.4(3) ?
C11 C12 C13 C14 . . . . -0.6(4) ?
Ru3 C12 C13 C14 . . . . 60.4(3) ?
C11 C12 C13 Ru3 . . . . -61.0(3) ?
C12 C13 C14 C15 . . . . 1.2(4) ?
Ru3 C13 C14 C15 . . . . 62.0(3) ?
C12 C13 C14 Ru3 . . . . -60.8(3) ?
C12 C11 C15 C14 . . . . 1.1(4) ?
Ru3 C11 C15 C14 . . . . -60.2(3) ?
C12 C11 C15 Ru3 . . . . 61.3(3) ?
C13 C14 C15 C11 . . . . -1.4(4) ?
Ru3 C14 C15 C11 . . . . 60.9(3) ?
C13 C14 C15 Ru3 . . . . -62.4(3) ?
C20 C16 C17 C18 . . . . -0.3(5) ?
Ru1 C16 C17 C18 . . . . 61.3(3) ?
C20 C16 C17 Ru1 . . . . -61.6(3) ?
C16 C17 C18 C19 . . . . 0.5(5) ?
Ru1 C17 C18 C19 . . . . 61.8(3) ?
C16 C17 C18 Ru1 . . . . -61.3(3) ?
C17 C18 C19 C20 . . . . -0.5(4) ?
Ru1 C18 C19 C20 . . . . 61.0(3) ?
C17 C18 C19 Ru1 . . . . -61.5(3) ?
C18 C19 C20 C16 . . . . 0.4(4) ?
Ru1 C19 C20 C16 . . . . 61.2(3) ?
C18 C19 C20 Ru1 . . . . -60.9(3) ?
C17 C16 C20 C19 . . . . -0.1(4) ?
Ru1 C16 C20 C19 . . . . -61.5(3) ?
C17 C16 C20 Ru1 . . . . 61.4(3) ?
B1 C21 C22 C23 . . . . 174.4(4) ?
C21 C22 C23 C24 . . . . -165.5(5) ?
C22 C23 C24 C25 . . . . -71.2(7) ?
C23 C24 C25 C26 . . . . 177.4(5) ?
C24 C25 C26 C27 . . . . 178.6(5) ?
C25 C26 C27 C28 . . . . -177.6(6) ?
C22 C21 B1 C60 . . . . 62.9(5) ?
C22 C21 B1 C59 . . . . -175.9(3) ?
C22 C21 B1 C61 . . . . -56.5(4) ?
C64 B2 C29 C30 . . . . 179.(3) ?
C62 B2 C29 C30 . . . . -65.(3) ?
C63 B2 C29 C30 . . . . 54.(3) ?
B2 C29 C30 C31 . . . . -169.(2) ?
C29 C30 C31 C32 . . . . -160.(3) ?
C30 C31 C32 C33 . . . . -44.(3) ?
C31 C32 C33 C34 . . . . -171.2(19) ?
C32 C33 C34 C35 . . . . -163.(3) ?
C33 C34 C35 C36 . . . . -139.(5) ?
C58 B3 C37 C38 . . . . 63.7(11) ?
C57 B3 C37 C38 . . . . -174.6(9) ?
C56 B3 C37 C38 . . . . -55.7(11) ?
B3 C37 C38 C39 . . . . -168.2(9) ?
C37 C38 C39 C40 . . . . -167.2(11) ?
C38 C39 C40 C41 . . . . -46.0(13) ?
C39 C40 C41 C42 . . . . -170.3(10) ?
C40 C41 C42 C43 . . . . -173.5(9) ?
C41 C42 C43 C44 . . . . -169.2(17) ?
C53 B4 C45 C46 . . . . -164.0(9) ?
C55 B4 C45 C46 . . . . -43.6(12) ?
C54 B4 C45 C46 . . . . 74.5(12) ?
B4 C45 C46 C47 . . . . -177.2(12) ?
C45 C46 C47 C48 . . . . 58.(4) ?
C46 C47 C48 C49 . . . . -179.(2) ?
C47 C48 C49 C50 . . . . -179.(3) ?
C48 C49 C50 C51 . . . . 77.(2) ?
C49 C50 C51 C52 . . . . 176.6(15) ?
C64 B2 C29' C30' . . . . -179.2(7) ?
C62 B2 C29' C30' . . . . -57.5(8) ?
C63 B2 C29' C30' . . . . 61.7(8) ?
B2 C29' C30' C31' . . . . -176.5(7) ?
C29' C30' C31' C32' . . . . 177.2(7) ?
C30' C31' C32' C33' . . . . 67.5(8) ?
C31' C32' C33' C34' . . . . 178.8(5) ?
C32' C33' C34' C35' . . . . 65.7(7) ?
C33' C34' C35' C36' . . . . -176.1(12) ?
C58 B3 C37' C38' . . . . 61.7(15) ?
C57 B3 C37' C38' . . . . 178.7(12) ?
C56 B3 C37' C38' . . . . -59.5(16) ?
B3 C37' C38' C39' . . . . -177.2(15) ?
C37' C38' C39' C40' . . . . 176.2(19) ?
C38' C39' C40' C41' . . . . 71.(2) ?
C39' C40' C41' C42' . . . . 177.4(16) ?
C40' C41' C42' C43' . . . . 73.(2) ?
C41' C42' C43' C44' . . . . 176.(2) ?
C53 B4 C45' C46' . . . . 179.1(11) ?
C55 B4 C45' C46' . . . . -64.1(14) ?
C54 B4 C45' C46' . . . . 56.0(16) ?
B4 C45' C46' C47' . . . . 167.7(14) ?
C45' C46' C47' C48' . . . . 89.(2) ?
C46' C47' C48' C49' . . . . -180.(2) ?
C47' C48' C49' C50' . . . . -168.(3) ?
C48' C49' C50' C51' . . . . -67.(3) ?
C49' C50' C51' C52' . . . . 167.9(17) ?



####################################################################### 
# 
# 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_C8Cubane_1
_database_code_depnum_ccdc_archive 'CCDC 2408006'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Mochida'
;Kobe University
Japan
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 B4 N12 Ru4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1472.98
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
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                   14.005(3)
_cell_length_b                   14.005(3)
_cell_length_c                   19.628(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3849.8(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6257
_cell_measurement_theta_min      2.9102
_cell_measurement_theta_max      26.2986
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.136
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504

_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            10098
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             3905
_reflns_number_gt                3691
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0477
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_number_reflns         3905
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.75473(2) 0.41981(2) 0.86995(2) 0.01494(8) Uani d . . . 1 . .
N N1 0.61925(19) 0.36142(19) 0.87671(19) 0.0168(7) Uani d . . . 1 . .
N N2 0.4218(2) 0.2491(2) 1.02441(14) 0.0179(6) Uani d . . . 1 . .
N N3 0.31850(18) 0.45119(19) 0.8753(2) 0.0176(7) Uani d . . . 1 . .
C C1 0.8763(3) 0.4700(3) 0.8137(2) 0.0212(9) Uani d . . . 1 . .
H H1 0.896973 0.534597 0.812989 0.025 Uiso calc U . R 1 . .
C C2 0.8089(3) 0.4284(3) 0.7679(2) 0.0269(10) Uani d . . . 1 . .
H H2 0.776402 0.45979 0.731799 0.032 Uiso calc U . R 1 . .
C C3 0.8001(3) 0.3318(3) 0.7865(2) 0.0310(11) Uani d . . . 1 . .
H H3 0.7605 0.286395 0.764227 0.037 Uiso calc U . R 1 . .
C C4 0.8587(3) 0.3126(3) 0.8430(3) 0.0330(11) Uani d . . . 1 . .
H H4 0.865207 0.253106 0.865776 0.04 Uiso calc U . R 1 . .
C C5 0.9068(3) 0.4002(3) 0.8596(2) 0.0260(10) Uani d . . . 1 . .
H H5 0.951419 0.409051 0.895521 0.031 Uiso calc U . R 1 . .
C C6 0.5429(2) 0.3338(2) 0.8808(2) 0.0174(8) Uani d . . . 1 . .
C C7 0.4260(3) 0.2620(3) 0.96656(19) 0.0174(8) Uani d . . . 1 . .
C C8 0.3660(2) 0.3851(2) 0.8796(2) 0.0165(8) Uani d . . . 1 . .
C C9 0.4134(3) 0.2115(2) 0.8325(2) 0.0195(9) Uani d . . . 1 . .
H H9A 0.453365 0.154971 0.842702 0.023 Uiso calc U . R 1 . .
H H9B 0.345665 0.191925 0.83608 0.023 Uiso calc U . R 1 . .
C C10 0.4337(3) 0.2447(3) 0.75861(18) 0.0208(8) Uani d . . . 1 . .
H H10A 0.392573 0.300309 0.748264 0.025 Uiso calc U . R 1 . .
H H10B 0.500953 0.266087 0.755607 0.025 Uiso calc U . R 1 . .
C C11 0.4167(3) 0.1684(3) 0.7052(2) 0.0263(9) Uani d . . . 1 . .
H H11A 0.350098 0.145325 0.70886 0.032 Uiso calc U . R 1 . .
H H11B 0.459627 0.113622 0.714184 0.032 Uiso calc U . R 1 . .
C C12 0.4345(3) 0.2054(3) 0.6318(2) 0.0327(10) Uani d . . . 1 . .
H H12A 0.394304 0.26257 0.624017 0.039 Uiso calc U . R 1 . .
H H12B 0.502067 0.225235 0.627676 0.039 Uiso calc U . R 1 . .
C C13 0.4132(3) 0.1336(3) 0.5782(3) 0.0387(12) Uani d . . . 1 . .
H H13A 0.347139 0.110123 0.58475 0.046 Uiso calc U . R 1 . .
H H13B 0.456779 0.078622 0.584056 0.046 Uiso calc U . R 1 . .
C C14 0.4231(4) 0.1713(5) 0.5045(3) 0.0458(13) Uani d . . . 1 . .
H H14A 0.489405 0.194009 0.497943 0.055 Uiso calc U . R 1 . .
H H14B 0.412779 0.117401 0.472727 0.055 Uiso calc U . R 1 . .
C C15 0.3560(4) 0.2510(5) 0.4851(3) 0.0662(19) Uani d . . . 1 . .
H H15A 0.289721 0.230938 0.495394 0.079 Uiso calc U . R 1 . .
H H15B 0.370426 0.3076 0.513515 0.079 Uiso calc U . R 1 . .
C C16 0.3622(5) 0.2787(5) 0.4113(3) 0.076(2) Uani d . . . 1 . .
H H16A 0.427225 0.300103 0.400911 0.114 Uiso calc U . R 1 . .
H H16B 0.317111 0.330591 0.402002 0.114 Uiso calc U . R 1 . .
H H16C 0.346365 0.223465 0.382787 0.114 Uiso calc U . R 1 . .
B B1 0.4349(3) 0.2938(3) 0.8884(2) 0.0176(10) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 . 2.070(3) ?
Ru1 N2 4_657 2.074(3) ?
Ru1 N3 2_665 2.080(3) ?
Ru1 C2 . 2.146(4) ?
Ru1 C3 . 2.147(4) ?
Ru1 C1 . 2.148(4) ?
Ru1 C5 . 2.157(4) ?
Ru1 C4 . 2.158(4) ?
N1 C6 . 1.140(4) ?
N2 C7 . 1.151(4) ?
N3 C8 . 1.143(4) ?
C1 C5 . 1.397(6) ?
C1 C2 . 1.427(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.407(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.405(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.438(6) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 B1 . 1.619(5) ?
C7 B1 . 1.603(6) ?
C8 B1 . 1.611(5) ?
C9 C10 . 1.548(5) ?
C9 B1 . 1.620(6) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.516(5) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.551(6) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.486(6) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.546(7) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.507(8) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.503(8) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 N2 . 4_657 85.25(13) ?
N1 Ru1 N3 . 2_665 83.57(11) ?
N2 Ru1 N3 4_657 2_665 85.72(14) ?
N1 Ru1 C2 . . 113.96(15) ?
N2 Ru1 C2 4_657 . 160.35(15) ?
N3 Ru1 C2 2_665 . 99.95(16) ?
N1 Ru1 C3 . . 95.35(14) ?
N2 Ru1 C3 4_657 . 141.10(15) ?
N3 Ru1 C3 2_665 . 133.09(17) ?
C2 Ru1 C3 . . 38.25(17) ?
N1 Ru1 C1 . . 152.70(15) ?
N2 Ru1 C1 4_657 . 122.05(14) ?
N3 Ru1 C1 2_665 . 97.61(13) ?
C2 Ru1 C1 . . 38.83(16) ?
C3 Ru1 C1 . . 63.94(16) ?
N1 Ru1 C5 . . 149.38(13) ?
N2 Ru1 C5 4_657 . 96.97(16) ?
N3 Ru1 C5 2_665 . 127.03(13) ?
C2 Ru1 C5 . . 64.54(18) ?
C3 Ru1 C5 . . 64.08(17) ?
C1 Ru1 C5 . . 37.89(15) ?
N1 Ru1 C4 . . 111.04(14) ?
N2 Ru1 C4 4_657 . 105.80(16) ?
N3 Ru1 C4 2_665 . 161.73(14) ?
C2 Ru1 C4 . . 64.59(18) ?
C3 Ru1 C4 . . 38.11(18) ?
C1 Ru1 C4 . . 64.33(15) ?
C5 Ru1 C4 . . 38.93(15) ?
C6 N1 Ru1 . . 176.5(3) ?
C7 N2 Ru1 . 3_567 172.2(3) ?
C8 N3 Ru1 . 2_665 173.7(3) ?
C5 C1 C2 . . 108.8(4) ?
C5 C1 Ru1 . . 71.4(2) ?
C2 C1 Ru1 . . 70.5(2) ?
C5 C1 H1 . . 125.6 ?
C2 C1 H1 . . 125.6 ?
Ru1 C1 H1 . . 124.1 ?
C3 C2 C1 . . 106.7(4) ?
C3 C2 Ru1 . . 70.9(2) ?
C1 C2 Ru1 . . 70.6(2) ?
C3 C2 H2 . . 126.6 ?
C1 C2 H2 . . 126.6 ?
Ru1 C2 H2 . . 123.5 ?
C4 C3 C2 . . 109.7(4) ?
C4 C3 Ru1 . . 71.4(2) ?
C2 C3 Ru1 . . 70.9(2) ?
C4 C3 H3 . . 125.1 ?
C2 C3 H3 . . 125.1 ?
Ru1 C3 H3 . . 124.2 ?
C3 C4 C5 . . 106.8(4) ?
C3 C4 Ru1 . . 70.5(2) ?
C5 C4 Ru1 . . 70.5(2) ?
C3 C4 H4 . . 126.6 ?
C5 C4 H4 . . 126.6 ?
Ru1 C4 H4 . . 124.0 ?
C1 C5 C4 . . 107.9(4) ?
C1 C5 Ru1 . . 70.7(2) ?
C4 C5 Ru1 . . 70.6(2) ?
C1 C5 H5 . . 126.1 ?
C4 C5 H5 . . 126.1 ?
Ru1 C5 H5 . . 124.3 ?
N1 C6 B1 . . 178.7(5) ?
N2 C7 B1 . . 172.7(4) ?
N3 C8 B1 . . 177.7(4) ?
C10 C9 B1 . . 112.7(3) ?
C10 C9 H9A . . 109.1 ?
B1 C9 H9A . . 109.1 ?
C10 C9 H9B . . 109.1 ?
B1 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.8 ?
C11 C10 C9 . . 114.0(3) ?
C11 C10 H10A . . 108.8 ?
C9 C10 H10A . . 108.8 ?
C11 C10 H10B . . 108.8 ?
C9 C10 H10B . . 108.8 ?
H10A C10 H10B . . 107.6 ?
C10 C11 C12 . . 112.4(3) ?
C10 C11 H11A . . 109.1 ?
C12 C11 H11A . . 109.1 ?
C10 C11 H11B . . 109.1 ?
C12 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.9 ?
C13 C12 C11 . . 113.5(4) ?
C13 C12 H12A . . 108.9 ?
C11 C12 H12A . . 108.9 ?
C13 C12 H12B . . 108.9 ?
C11 C12 H12B . . 108.9 ?
H12A C12 H12B . . 107.7 ?
C12 C13 C14 . . 114.4(4) ?
C12 C13 H13A . . 108.7 ?
C14 C13 H13A . . 108.7 ?
C12 C13 H13B . . 108.7 ?
C14 C13 H13B . . 108.7 ?
H13A C13 H13B . . 107.6 ?
C15 C14 C13 . . 115.6(5) ?
C15 C14 H14A . . 108.4 ?
C13 C14 H14A . . 108.4 ?
C15 C14 H14B . . 108.4 ?
C13 C14 H14B . . 108.4 ?
H14A C14 H14B . . 107.4 ?
C16 C15 C14 . . 113.4(5) ?
C16 C15 H15A . . 108.9 ?
C14 C15 H15A . . 108.9 ?
C16 C15 H15B . . 108.9 ?
C14 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.7 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C7 B1 C8 . . 106.0(3) ?
C7 B1 C6 . . 104.9(3) ?
C8 B1 C6 . . 106.0(3) ?
C7 B1 C9 . . 115.9(3) ?
C8 B1 C9 . . 112.4(3) ?
C6 B1 C9 . . 111.0(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . -0.7(5) ?
Ru1 C1 C2 C3 . . . . -62.1(3) ?
C5 C1 C2 Ru1 . . . . 61.4(3) ?
C1 C2 C3 C4 . . . . 0.9(5) ?
Ru1 C2 C3 C4 . . . . -61.1(3) ?
C1 C2 C3 Ru1 . . . . 62.0(3) ?
C2 C3 C4 C5 . . . . -0.8(5) ?
Ru1 C3 C4 C5 . . . . -61.5(3) ?
C2 C3 C4 Ru1 . . . . 60.8(3) ?
C2 C1 C5 C4 . . . . 0.2(4) ?
Ru1 C1 C5 C4 . . . . 61.1(3) ?
C2 C1 C5 Ru1 . . . . -60.9(3) ?
C3 C4 C5 C1 . . . . 0.3(4) ?
Ru1 C4 C5 C1 . . . . -61.2(3) ?
C3 C4 C5 Ru1 . . . . 61.5(3) ?
B1 C9 C10 C11 . . . . 178.5(3) ?
C9 C10 C11 C12 . . . . 178.0(3) ?
C10 C11 C12 C13 . . . . -176.8(4) ?
C11 C12 C13 C14 . . . . 175.7(4) ?
C12 C13 C14 C15 . . . . -62.7(7) ?
C13 C14 C15 C16 . . . . -174.6(5) ?
C10 C9 B1 C7 . . . . -174.0(3) ?
C10 C9 B1 C8 . . . . 63.9(4) ?
C10 C9 B1 C6 . . . . -54.6(4) ?




####################################################################### 
# 
# 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_C8_Cubane_b
_database_code_depnum_ccdc_archive 'CCDC 2408007'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Mochida'
;Kobe University
Japan
;
_audit_update_record             
;
2025-02-01 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H88 B4 N12 Ru4  '
_chemical_formula_sum            'C64 H88 B4 N12 Ru4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1472.98

_chemical_melting_point          ?

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-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-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   34.657(3)
_cell_length_b                   34.657(3)
_cell_length_c                   34.657(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     41627.(12)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.3506
_cell_measurement_theta_max      28.4747
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.065
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18048

_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            90746
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_full        24.41
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39

_refine_special_details          
;
;

_reflns_number_total             2871
_reflns_number_gt                2366
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1176
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.085
_refine_ls_number_reflns         2871
_refine_ls_number_parameters     193
_refine_ls_number_restraints     167
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+522.0639P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'Generate Report (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C9A 0.4445(7) 0.3585(13) 0.2163(13) 0.0301(12) Uani d U P D 0.564(3) A -1
H H9A 0.448537 0.35072 0.24346 0.036 Uiso calc U P R 0.564(3) A -1
H H9B 0.459427 0.382518 0.212009 0.036 Uiso calc U P R 0.564(3) A -1
C C10A 0.4020(5) 0.3677(5) 0.2108(6) 0.0509(8) Uani d . P D 0.564(3) A -1
H H10A 0.386493 0.34534 0.219549 0.061 Uiso calc U P R 0.564(3) A -1
H H10B 0.396826 0.371517 0.182988 0.061 Uiso calc U P R 0.564(3) A -1
C C11A 0.3889(3) 0.4034(3) 0.2327(4) 0.0509(8) Uani d U P D 0.564(3) A -1
H H11A 0.392631 0.39888 0.260649 0.061 Uiso calc U P R 0.564(3) A -1
H H11B 0.405599 0.425339 0.225203 0.061 Uiso calc U P R 0.564(3) A -1
C C12A 0.3471(3) 0.4147(3) 0.2258(3) 0.0509(8) Uani d U P D 0.564(3) A -1
H H12A 0.330185 0.393265 0.23421 0.061 Uiso calc U P R 0.564(3) A -1
H H12B 0.343001 0.418598 0.197835 0.061 Uiso calc U P R 0.564(3) A -1
C C13A 0.3353(3) 0.4512(3) 0.2471(3) 0.0509(8) Uani d U P D 0.564(3) A -1
H H13A 0.350008 0.450783 0.271571 0.061 Uiso calc U P R 0.564(3) A -1
H H13B 0.346159 0.472726 0.231765 0.061 Uiso calc U P R 0.564(3) A -1
C C14A 0.2949(3) 0.4642(3) 0.2582(4) 0.0509(8) Uani d U P D 0.564(3) A -1
H H14A 0.294183 0.466235 0.286652 0.061 Uiso calc U P R 0.564(3) A -1
H H14B 0.276967 0.443234 0.250875 0.061 Uiso calc U P R 0.564(3) A -1
C C15A 0.2785(3) 0.5016(3) 0.2421(3) 0.0509(8) Uani d U P D 0.564(3) A -1
H H15A 0.286092 0.504187 0.214641 0.061 Uiso calc U P R 0.564(3) A -1
H H15B 0.249973 0.500646 0.243247 0.061 Uiso calc U P R 0.564(3) A -1
C C16A 0.2928(3) 0.5364(3) 0.2645(4) 0.0509(8) Uani d U P D 0.564(3) A -1
H H16A 0.28429 0.560111 0.251558 0.076 Uiso calc U P R 0.564(3) A -1
H H16B 0.321083 0.535983 0.265571 0.076 Uiso calc U P R 0.564(3) A -1
H H16C 0.282361 0.53573 0.290725 0.076 Uiso calc U P R 0.564(3) A -1
C C9C 0.4447(9) 0.3585(17) 0.2164(17) 0.0301(13) Uani d U P D 0.436(3) A -2
H H9C 0.448772 0.350819 0.243637 0.036 Uiso calc U P R 0.436(3) A -2
H H9D 0.459319 0.382673 0.212011 0.036 Uiso calc U P R 0.436(3) A -2
C C10C 0.4021(8) 0.3665(13) 0.2102(12) 0.1062(6) Uani d U P D 0.436(3) A -2
H H10C 0.38908 0.341171 0.20787 0.127 Uiso calc U P R 0.436(3) A -2
H H10D 0.399575 0.379434 0.184894 0.127 Uiso calc U P R 0.436(3) A -2
C C11C 0.3789(8) 0.3901(7) 0.2390(5) 0.1062(6) Uani d U P D 0.436(3) A -2
H H11C 0.38649 0.417515 0.236051 0.127 Uiso calc U P R 0.436(3) A -2
H H11D 0.351319 0.388193 0.231812 0.127 Uiso calc U P R 0.436(3) A -2
C C12C 0.3825(7) 0.3797(6) 0.2814(5) 0.1062(6) Uani d U P D 0.436(3) A -2
H H12C 0.365488 0.39706 0.296351 0.127 Uiso calc U P R 0.436(3) A -2
H H12D 0.409368 0.384985 0.289607 0.127 Uiso calc U P R 0.436(3) A -2
C C13C 0.3729(5) 0.3383(5) 0.2926(7) 0.1062(6) Uani d U P D 0.436(3) A -2
H H13C 0.389389 0.320044 0.278122 0.127 Uiso calc U P R 0.436(3) A -2
H H13D 0.377102 0.33433 0.320514 0.127 Uiso calc U P R 0.436(3) A -2
C C14C 0.3307(5) 0.3320(6) 0.2825(7) 0.1062(6) Uani d U P D 0.436(3) A -2
H H14C 0.327878 0.333565 0.25407 0.127 Uiso calc U P R 0.436(3) A -2
H H14D 0.315415 0.353356 0.293741 0.127 Uiso calc U P R 0.436(3) A -2
C C15C 0.3134(5) 0.2940(6) 0.2960(7) 0.1062(6) Uani d U P D 0.436(3) A -2
H H15C 0.316407 0.291776 0.324276 0.127 Uiso calc U P R 0.436(3) A -2
H H15D 0.327449 0.272351 0.283815 0.127 Uiso calc U P R 0.436(3) A -2
C C16C 0.2708(5) 0.2914(9) 0.2856(11) 0.1062(6) Uani d U P D 0.436(3) A -2
H H16D 0.268148 0.285467 0.2581 0.159 Uiso calc U P R 0.436(3) A -2
H H16E 0.25819 0.316051 0.291232 0.159 Uiso calc U P R 0.436(3) A -2
H H16F 0.258667 0.270896 0.300879 0.159 Uiso calc U P R 0.436(3) A -2
Ru Ru1 0.45088(2) 0.34740(2) 0.05259(2) 0.01862(16) Uani d . . . 1.0 . .
N N1 0.53983(11) 0.31548(11) 0.19817(11) 0.0214(8) Uani d . . . 1.0 . .
N N2 0.42568(11) 0.25590(11) 0.19716(10) 0.0217(8) Uani d . . . 1.0 . .
N N3 0.45316(11) 0.33987(10) 0.11154(12) 0.0213(8) Uani d . . . 1.0 . .
C C1 0.42168(16) 0.36640(14) 0.00131(16) 0.0353(13) Uani d . . . 1.0 . .
H H1 0.412704 0.349658 -0.018458 0.042 Uiso calc U . R 1.0 . .
C C2 0.40019(15) 0.37831(15) 0.03404(17) 0.0373(13) Uani d . . . 1.0 . .
H H2 0.374503 0.370978 0.040205 0.045 Uiso calc U . R 1.0 . .
C C3 0.42431(15) 0.40327(14) 0.05588(15) 0.0313(12) Uani d . . . 1.0 . .
H H3 0.417322 0.415688 0.079294 0.038 Uiso calc U . R 1.0 . .
C C4 0.46021(15) 0.40662(14) 0.03721(15) 0.0301(11) Uani d . . . 1.0 . .
H H4 0.481656 0.421445 0.045693 0.036 Uiso calc U . R 1.0 . .
C C5 0.45834(16) 0.38340(14) 0.00293(15) 0.0319(12) Uani d . . . 1.0 . .
H H5 0.478431 0.380145 -0.01543 0.038 Uiso calc U . R 1.0 . .
C C6 0.45613(12) 0.33518(13) 0.14423(14) 0.0208(10) Uani d . . . 1.0 . .
C C7 0.50717(14) 0.32020(13) 0.19554(13) 0.0214(10) Uani d . . . 1.0 . .
C C8 0.44102(13) 0.28525(14) 0.19538(13) 0.0214(10) Uani d . . . 1.0 . .
B B1 0.46115(15) 0.32718(13) 0.19034(14) 0.0233(11) Uani d . . D 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C9A C10A . 1.520(2) ?
C9A B1 . 1.524(2) ?
C9A H9A . 0.99 ?
C9A H9B . 0.99 ?
C10A C11A . 1.521(2) ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C11A C12A . 1.520(2) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A C13A . 1.520(2) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C14A . 1.518(2) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C14A C15A . 1.520(2) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.5201(15) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A H16A . 0.98 ?
C16A H16B . 0.98 ?
C16A H16C . 0.98 ?
C9C C10C . 1.520(2) ?
C9C B1 . 1.523(2) ?
C9C H9C . 0.99 ?
C9C H9D . 0.99 ?
C10C C11C . 1.520(2) ?
C10C H10C . 0.99 ?
C10C H10D . 0.99 ?
C11C C12C . 1.519(2) ?
C11C H11C . 0.99 ?
C11C H11D . 0.99 ?
C12C C13C . 1.520(2) ?
C12C H12C . 0.99 ?
C12C H12D . 0.99 ?
C13C C14C . 1.520(2) ?
C13C H13C . 0.99 ?
C13C H13D . 0.99 ?
C14C C15C . 1.520(2) ?
C14C H14C . 0.99 ?
C14C H14D . 0.99 ?
C15C C16C . 1.521(2) ?
C15C H15C . 0.99 ?
C15C H15D . 0.99 ?
C16C H16D . 0.98 ?
C16C H16E . 0.98 ?
C16C H16F . 0.98 ?
Ru1 N3 . 2.061(4) ?
Ru1 N2 88_565 2.068(4) ?
Ru1 N1 63_656 2.074(4) ?
Ru1 C5 . 2.142(5) ?
Ru1 C4 . 2.145(5) ?
Ru1 C3 . 2.147(5) ?
Ru1 C1 . 2.149(5) ?
Ru1 C2 . 2.156(5) ?
N1 C7 . 1.147(6) ?
N2 C8 . 1.149(6) ?
N3 C6 . 1.149(6) ?
C1 C5 . 1.402(7) ?
C1 C2 . 1.418(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.421(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.407(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.436(7) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 B1 . 1.631(7) ?
C7 B1 . 1.623(7) ?
C8 B1 . 1.621(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10A C9A B1 . . 116.3(10) ?
C10A C9A H9A . . 108.2 ?
B1 C9A H9A . . 108.2 ?
C10A C9A H9B . . 108.2 ?
B1 C9A H9B . . 108.2 ?
H9A C9A H9B . . 107.4 ?
C9A C10A C11A . . 113.4(10) ?
C9A C10A H10A . . 108.9 ?
C11A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C11A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C12A C11A C10A . . 114.6(10) ?
C12A C11A H11A . . 108.6 ?
C10A C11A H11A . . 108.6 ?
C12A C11A H11B . . 108.6 ?
C10A C11A H11B . . 108.6 ?
H11A C11A H11B . . 107.6 ?
C11A C12A C13A . . 113.3(8) ?
C11A C12A H12A . . 108.9 ?
C13A C12A H12A . . 108.9 ?
C11A C12A H12B . . 108.9 ?
C13A C12A H12B . . 108.9 ?
H12A C12A H12B . . 107.7 ?
C14A C13A C12A . . 128.1(9) ?
C14A C13A H13A . . 105.3 ?
C12A C13A H13A . . 105.3 ?
C14A C13A H13B . . 105.3 ?
C12A C13A H13B . . 105.3 ?
H13A C13A H13B . . 106.0 ?
C13A C14A C15A . . 120.3(9) ?
C13A C14A H14A . . 107.2 ?
C15A C14A H14A . . 107.2 ?
C13A C14A H14B . . 107.2 ?
C15A C14A H14B . . 107.2 ?
H14A C14A H14B . . 106.9 ?
C16A C15A C14A . . 111.5(8) ?
C16A C15A H15A . . 109.3 ?
C14A C15A H15A . . 109.3 ?
C16A C15A H15B . . 109.3 ?
C14A C15A H15B . . 109.3 ?
H15A C15A H15B . . 108.0 ?
C15A C16A H16A . . 109.5 ?
C15A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C15A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C10C C9C B1 . . 114.2(15) ?
C10C C9C H9C . . 108.7 ?
B1 C9C H9C . . 108.7 ?
C10C C9C H9D . . 108.7 ?
B1 C9C H9D . . 108.7 ?
H9C C9C H9D . . 107.6 ?
C9C C10C C11C . . 121.(2) ?
C9C C10C H10C . . 107.0 ?
C11C C10C H10C . . 107.0 ?
C9C C10C H10D . . 107.0 ?
C11C C10C H10D . . 107.0 ?
H10C C10C H10D . . 106.7 ?
C12C C11C C10C . . 118.(3) ?
C12C C11C H11C . . 107.9 ?
C10C C11C H11C . . 107.9 ?
C12C C11C H11D . . 107.9 ?
C10C C11C H11D . . 107.9 ?
H11C C11C H11D . . 107.2 ?
C11C C12C C13C . . 117.(2) ?
C11C C12C H12C . . 108.1 ?
C13C C12C H12C . . 108.1 ?
C11C C12C H12D . . 108.1 ?
C13C C12C H12D . . 108.1 ?
H12C C12C H12D . . 107.3 ?
C14C C13C C12C . . 106.8(17) ?
C14C C13C H13C . . 110.4 ?
C12C C13C H13C . . 110.4 ?
C14C C13C H13D . . 110.4 ?
C12C C13C H13D . . 110.4 ?
H13C C13C H13D . . 108.6 ?
C13C C14C C15C . . 115.7(16) ?
C13C C14C H14C . . 108.4 ?
C15C C14C H14C . . 108.4 ?
C13C C14C H14D . . 108.4 ?
C15C C14C H14D . . 108.4 ?
H14C C14C H14D . . 107.4 ?
C14C C15C C16C . . 111.(2) ?
C14C C15C H15C . . 109.4 ?
C16C C15C H15C . . 109.4 ?
C14C C15C H15D . . 109.4 ?
C16C C15C H15D . . 109.4 ?
H15C C15C H15D . . 108.0 ?
C15C C16C H16D . . 109.5 ?
C15C C16C H16E . . 109.5 ?
H16D C16C H16E . . 109.5 ?
C15C C16C H16F . . 109.5 ?
H16D C16C H16F . . 109.5 ?
H16E C16C H16F . . 109.5 ?
N3 Ru1 N2 . 88_565 84.93(14) ?
N3 Ru1 N1 . 63_656 84.34(14) ?
N2 Ru1 N1 88_565 63_656 83.12(15) ?
N3 Ru1 C5 . . 149.97(17) ?
N2 Ru1 C5 88_565 . 96.74(18) ?
N1 Ru1 C5 63_656 . 125.68(17) ?
N3 Ru1 C4 . . 111.20(17) ?
N2 Ru1 C4 88_565 . 103.42(17) ?
N1 Ru1 C4 63_656 . 163.41(17) ?
C5 Ru1 C4 . . 39.2(2) ?
N3 Ru1 C3 . . 94.47(18) ?
N2 Ru1 C3 88_565 . 138.08(18) ?
N1 Ru1 C3 63_656 . 138.66(18) ?
C5 Ru1 C3 . . 64.5(2) ?
C4 Ru1 C3 . . 38.3(2) ?
N3 Ru1 C1 . . 151.25(19) ?
N2 Ru1 C1 88_565 . 123.80(19) ?
N1 Ru1 C1 63_656 . 98.94(17) ?
C5 Ru1 C1 . . 38.1(2) ?
C4 Ru1 C1 . . 64.68(19) ?
C3 Ru1 C1 . . 64.2(2) ?
N3 Ru1 C2 . . 112.94(19) ?
N2 Ru1 C2 88_565 . 160.90(19) ?
N1 Ru1 C2 63_656 . 104.56(18) ?
C5 Ru1 C2 . . 64.5(2) ?
C4 Ru1 C2 . . 64.7(2) ?
C3 Ru1 C2 . . 38.6(2) ?
C1 Ru1 C2 . . 38.5(2) ?
C7 N1 Ru1 . 88_565 170.7(4) ?
C8 N2 Ru1 . 63_656 174.4(4) ?
C6 N3 Ru1 . . 176.9(4) ?
C5 C1 C2 . . 108.8(5) ?
C5 C1 Ru1 . . 70.6(3) ?
C2 C1 Ru1 . . 71.0(3) ?
C5 C1 H1 . . 125.6 ?
C2 C1 H1 . . 125.6 ?
Ru1 C1 H1 . . 124.3 ?
C1 C2 C3 . . 107.1(5) ?
C1 C2 Ru1 . . 70.5(3) ?
C3 C2 Ru1 . . 70.4(3) ?
C1 C2 H2 . . 126.4 ?
C3 C2 H2 . . 126.4 ?
Ru1 C2 H2 . . 124.3 ?
C4 C3 C2 . . 109.0(5) ?
C4 C3 Ru1 . . 70.8(3) ?
C2 C3 Ru1 . . 71.0(3) ?
C4 C3 H3 . . 125.5 ?
C2 C3 H3 . . 125.5 ?
Ru1 C3 H3 . . 124.3 ?
C3 C4 C5 . . 107.1(5) ?
C3 C4 Ru1 . . 70.9(3) ?
C5 C4 Ru1 . . 70.3(3) ?
C3 C4 H4 . . 126.5 ?
C5 C4 H4 . . 126.5 ?
Ru1 C4 H4 . . 124.0 ?
C1 C5 C4 . . 108.0(5) ?
C1 C5 Ru1 . . 71.2(3) ?
C4 C5 Ru1 . . 70.6(3) ?
C1 C5 H5 . . 126.0 ?
C4 C5 H5 . . 126.0 ?
Ru1 C5 H5 . . 123.9 ?
N3 C6 B1 . . 178.0(5) ?
N1 C7 B1 . . 178.1(5) ?
N2 C8 B1 . . 176.3(5) ?
C9C B1 C8 . . 114.(3) ?
C9A B1 C8 . . 114.(2) ?
C9C B1 C7 . . 114.0(12) ?
C9A B1 C7 . . 114.4(8) ?
C8 B1 C7 . . 106.1(3) ?
C9C B1 C6 . . 115.(3) ?
C9A B1 C6 . . 115.(2) ?
C8 B1 C6 . . 102.2(3) ?
C7 B1 C6 . . 103.8(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
B1 C9A C10A C11A . . . . -171.(3) ?
C9A C10A C11A C12A . . . . 176.(3) ?
C10A C11A C12A C13A . . . . -178.2(13) ?
C11A C12A C13A C14A . . . . -158.2(12) ?
C12A C13A C14A C15A . . . . -118.1(13) ?
C13A C14A C15A C16A . . . . -81.3(12) ?
B1 C9C C10C C11C . . . . 167.(4) ?
C9C C10C C11C C12C . . . . -49.(6) ?
C10C C11C C12C C13C . . . . -57.(4) ?
C11C C12C C13C C14C . . . . -62.(3) ?
C12C C13C C14C C15C . . . . -172.(2) ?
C13C C14C C15C C16C . . . . 178.(2) ?
C5 C1 C2 C3 . . . . 0.3(6) ?
Ru1 C1 C2 C3 . . . . 61.2(3) ?
C5 C1 C2 Ru1 . . . . -60.9(3) ?
C1 C2 C3 C4 . . . . -0.4(6) ?
Ru1 C2 C3 C4 . . . . 60.9(3) ?
C1 C2 C3 Ru1 . . . . -61.3(3) ?
C2 C3 C4 C5 . . . . 0.3(6) ?
Ru1 C3 C4 C5 . . . . 61.3(3) ?
C2 C3 C4 Ru1 . . . . -61.1(4) ?
C2 C1 C5 C4 . . . . -0.2(5) ?
Ru1 C1 C5 C4 . . . . -61.3(3) ?
C2 C1 C5 Ru1 . . . . 61.1(4) ?
C3 C4 C5 C1 . . . . -0.1(5) ?
Ru1 C4 C5 C1 . . . . 61.7(3) ?
C3 C4 C5 Ru1 . . . . -61.8(3) ?
C10C C9C B1 C8 . . . . -60.(6) ?
C10C C9C B1 C7 . . . . 177.(4) ?
C10C C9C B1 C6 . . . . 57.(6) ?
C10A C9A B1 C8 . . . . -61.(5) ?
C10A C9A B1 C7 . . . . 177.(3) ?
C10A C9A B1 C6 . . . . 57.(5) ?



