# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_mo_ah153_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2128791'
loop_
_audit_author_name
_audit_author_address
'Jordi Benet-Buchholz'
;Institute of Chemical Research of Catalonia ICIQ
Spain
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT420_mo_ah153_0m_sq      
;
PROBLEM: D-H Without Acceptor       O9B      --H9BA     .     Please Check 
RESPONSE: This structure contains highly disordered DMSO molecules which
 could not be properly refined and were removed using the program Squeeze.
 Due to the created void some hydrogen atoms remained without acceptor.
;
# 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         ?
_chemical_formula_sum            'C56 H38 N5 O12.50 Ru S0.50'
_chemical_formula_weight         1098.01

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'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   28.9776(11)
_cell_length_b                   17.2259(6)
_cell_length_c                   29.0901(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.0682(14)
_cell_angle_gamma                90
_cell_volume                     14511.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.59

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_F_000             4488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.280
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            95661
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.374
_diffrn_reflns_theta_max         27.499
_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             33235
_reflns_number_gt                18899
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+11.1411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33235
_refine_ls_number_parameters     1614
_refine_ls_number_restraints     819
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_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
Ru1A Ru 0.17985(2) 0.90117(2) 0.64638(2) 0.02784(8) Uani 1 1 d . . . . .
O1A O 0.19564(9) 0.86312(14) 0.71997(8) 0.0305(6) Uani 1 1 d . . . . .
O2A O 0.25515(9) 0.82309(15) 0.76568(9) 0.0371(6) Uani 1 1 d . . . . .
O5A O 0.15412(10) 1.16401(19) 0.93860(9) 0.0504(8) Uani 1 1 d . . . . .
O6A O 0.22850(9) 1.19729(17) 0.94439(9) 0.0385(7) Uani 1 1 d . . . . .
H6AA H 0.222848 1.201352 0.972404 0.058 Uiso 1 1 calc R U . . .
O7A O 0.35932(12) 1.3561(2) 0.52462(13) 0.0667(10) Uani 1 1 d . . . . .
H7V H 0.333081 1.364952 0.512537 0.100 Uiso 1 1 calc R U . . .
O8A O 0.39356(12) 1.2466(2) 0.50479(11) 0.0681(10) Uani 1 1 d . . . . .
O9A O 0.10498(11) 0.50704(17) 0.86073(11) 0.0527(8) Uani 1 1 d . . . . .
H9AA H 0.095258 0.475738 0.881862 0.079 Uiso 1 1 d R U . . .
O10A O 0.05938(11) 0.42546(17) 0.82038(11) 0.0528(8) Uani 1 1 d . . . . .
N1A N 0.24516(10) 0.86793(17) 0.64810(10) 0.0274(7) Uani 1 1 d . . . . .
N2A N 0.19265(11) 0.91426(17) 0.58204(10) 0.0303(7) Uani 1 1 d . . . . .
N3A N 0.11495(11) 0.94760(19) 0.61852(11) 0.0363(8) Uani 1 1 d . . . . .
N4A N 0.20415(10) 1.00957(17) 0.66801(10) 0.0281(7) Uani 1 1 d . . . . .
N5A N 0.15365(10) 0.78883(18) 0.63308(10) 0.0314(7) Uani 1 1 d . . . . .
C1A C 0.23799(14) 0.8448(2) 0.72835(13) 0.0300(8) Uani 1 1 d . . . . .
C2A C 0.26857(13) 0.8491(2) 0.68721(13) 0.0306(9) Uani 1 1 d . . . . .
C3A C 0.31567(13) 0.8346(2) 0.68782(14) 0.0353(9) Uani 1 1 d . . . . .
H3A H 0.332064 0.821664 0.715642 0.042 Uiso 1 1 calc R U . . .
C4A C 0.33835(14) 0.8396(2) 0.64624(14) 0.0388(10) Uani 1 1 d . . . . .
H4A H 0.370684 0.830634 0.645792 0.047 Uiso 1 1 calc R U . . .
C5A C 0.31421(14) 0.8573(2) 0.60605(14) 0.0364(10) Uani 1 1 d . . . . .
H5A H 0.329602 0.859806 0.577802 0.044 Uiso 1 1 calc R U . . .
C6A C 0.26707(13) 0.8715(2) 0.60717(12) 0.0292(8) Uani 1 1 d . . . . .
C7A C 0.23606(13) 0.8929(2) 0.56877(12) 0.0304(8) Uani 1 1 d . . . . .
C8A C 0.24498(15) 0.8883(2) 0.52198(13) 0.0391(10) Uani 1 1 d . . . . .
H8A H 0.274588 0.873129 0.512238 0.047 Uiso 1 1 calc R U . . .
C9A C 0.21056(16) 0.9060(3) 0.49043(13) 0.0462(11) Uani 1 1 d . . . . .
H9A H 0.216285 0.901749 0.458583 0.055 Uiso 1 1 calc R U . . .
C10A C 0.16772(16) 0.9299(3) 0.50380(13) 0.0453(11) Uani 1 1 d . . . . .
H10A H 0.144271 0.943046 0.481498 0.054 Uiso 1 1 calc R U . . .
C11A C 0.15929(14) 0.9344(2) 0.55081(13) 0.0379(9) Uani 1 1 d . . . . .
C12A C 0.11589(15) 0.9558(3) 0.57197(13) 0.0439(11) Uani 1 1 d . . . . .
C13A C 0.07850(16) 0.9831(3) 0.54577(16) 0.0598(14) Uani 1 1 d . . . . .
H13A H 0.080408 0.988745 0.513404 0.072 Uiso 1 1 calc R U . . .
C14A C 0.03814(18) 1.0022(4) 0.56754(17) 0.0740(18) Uani 1 1 d . . . . .
H14A H 0.011355 1.018461 0.550356 0.089 Uiso 1 1 calc R U . . .
C15A C 0.03814(17) 0.9969(3) 0.61478(16) 0.0632(15) Uani 1 1 d . . . . .
H15A H 0.011543 1.012501 0.630572 0.076 Uiso 1 1 calc R U . . .
C16A C 0.07637(14) 0.9692(3) 0.63957(14) 0.0406(10) Uani 1 1 d . . . . .
C17A C 0.07530(15) 0.9649(3) 0.69136(14) 0.0406(10) Uani 1 1 d . . . A 1
O3A O 0.09919(13) 0.9200(2) 0.71252(11) 0.0672(10) Uani 1 1 d . . . A 1
O4A O 0.04579(13) 1.0106(2) 0.70723(11) 0.0765(12) Uani 1 1 d . . . A 1
C18A C 0.19776(12) 1.0336(2) 0.71160(12) 0.0288(8) Uani 1 1 d . . . . .
H18A H 0.178493 1.003468 0.730432 0.035 Uiso 1 1 calc R U . . .
C19A C 0.21796(13) 1.0998(2) 0.72999(12) 0.0308(8) Uani 1 1 d . . . . .
C20A C 0.24633(13) 1.1444(2) 0.70184(13) 0.0323(9) Uani 1 1 d . . . . .
H20A H 0.260291 1.190768 0.713313 0.039 Uiso 1 1 calc R U . . .
C21A C 0.25374(13) 1.1200(2) 0.65709(12) 0.0297(8) Uani 1 1 d . . . . .
C22A C 0.23140(13) 1.0529(2) 0.64187(12) 0.0322(9) Uani 1 1 d . . . . .
H22A H 0.235680 1.036682 0.611097 0.039 Uiso 1 1 calc R U . . .
C23A C 0.21086(13) 1.1213(2) 0.77886(12) 0.0306(9) Uani 1 1 d . . . . .
C24A C 0.16885(13) 1.1078(2) 0.79915(13) 0.0338(9) Uani 1 1 d . . . . .
H24A H 0.143756 1.086830 0.781285 0.041 Uiso 1 1 calc R U . . .
C25A C 0.16329(13) 1.1247(2) 0.84515(13) 0.0323(9) Uani 1 1 d . . . . .
H25A H 0.134369 1.115298 0.858478 0.039 Uiso 1 1 calc R U . . .
C26A C 0.19907(13) 1.1550(2) 0.87177(12) 0.0302(8) Uani 1 1 d . . . . .
C27A C 0.24146(13) 1.1691(2) 0.85232(13) 0.0325(9) Uani 1 1 d . . . . .
H27A H 0.266443 1.189852 0.870468 0.039 Uiso 1 1 calc R U . . .
C28A C 0.24680(13) 1.1526(2) 0.80579(12) 0.0310(9) Uani 1 1 d . . . . .
H28A H 0.275554 1.162841 0.792322 0.037 Uiso 1 1 calc R U . . .
C29A C 0.19117(13) 1.1722(2) 0.92138(13) 0.0332(9) Uani 1 1 d . . . . .
C30A C 0.28317(13) 1.1624(2) 0.62511(12) 0.0318(9) Uani 1 1 d . . . . .
C31A C 0.28312(13) 1.2429(2) 0.62329(13) 0.0352(9) Uani 1 1 d . . . . .
H31A H 0.265290 1.271534 0.644201 0.042 Uiso 1 1 calc R U . . .
C32A C 0.30880(14) 1.2822(2) 0.59130(13) 0.0391(10) Uani 1 1 d . . . . .
H32A H 0.307468 1.337254 0.589494 0.047 Uiso 1 1 calc R U . . .
C33A C 0.33658(14) 1.2406(2) 0.56183(13) 0.0398(10) Uani 1 1 d . . . . .
C34A C 0.33824(14) 1.1605(2) 0.56437(14) 0.0425(10) Uani 1 1 d . . . . .
H34A H 0.357544 1.132196 0.544680 0.051 Uiso 1 1 calc R U . . .
C35A C 0.31177(14) 1.1217(2) 0.59558(14) 0.0401(10) Uani 1 1 d . . . . .
H35A H 0.312963 1.066686 0.597059 0.048 Uiso 1 1 calc R U . . .
C36A C 0.36612(16) 1.2805(3) 0.52699(15) 0.0510(12) Uani 1 1 d . . . . .
C37A C 0.13845(13) 0.7468(2) 0.66833(12) 0.0327(9) Uani 1 1 d . . . . .
H37A H 0.137998 0.770703 0.697751 0.039 Uiso 1 1 calc R U . . .
C38A C 0.12341(13) 0.6708(2) 0.66434(13) 0.0355(9) Uani 1 1 d . . . . .
C39A C 0.12211(14) 0.6373(2) 0.62043(14) 0.0411(10) Uani 1 1 d . . . . .
H39A H 0.111865 0.585296 0.616201 0.049 Uiso 1 1 calc R U . . .
C40A C 0.13602(14) 0.6810(2) 0.58295(13) 0.0383(10) Uani 1 1 d . . . . .
C41A C 0.15209(13) 0.7556(2) 0.59121(13) 0.0343(9) Uani 1 1 d . . . . .
H41A H 0.162570 0.784910 0.565958 0.041 Uiso 1 1 calc R U . . .
C42A C 0.11127(14) 0.6247(2) 0.70543(14) 0.0360(9) Uani 1 1 d . . . . .
C43A C 0.13314(13) 0.6401(2) 0.74801(13) 0.0348(9) Uani 1 1 d . . . . .
H43A H 0.154218 0.682190 0.750850 0.042 Uiso 1 1 calc R U . . .
C44A C 0.12456(14) 0.5948(2) 0.78631(14) 0.0362(9) Uani 1 1 d . . . . .
H44A H 0.139786 0.605926 0.815026 0.043 Uiso 1 1 calc R U . . .
C45A C 0.09350(14) 0.5329(2) 0.78249(14) 0.0392(10) Uani 1 1 d . . . . .
C46A C 0.07051(17) 0.5193(3) 0.74067(16) 0.0513(12) Uani 1 1 d . . . . .
H46A H 0.048712 0.478193 0.737870 0.062 Uiso 1 1 calc R U . . .
C47A C 0.07920(16) 0.5652(3) 0.70303(16) 0.0490(11) Uani 1 1 d . . . . .
H47A H 0.062718 0.555717 0.674767 0.059 Uiso 1 1 calc R U . . .
C48A C 0.08398(15) 0.4821(2) 0.82280(15) 0.0426(10) Uani 1 1 d . . . . .
C49A C 0.1329(5) 0.6583(8) 0.5310(2) 0.042(3) Uani 0.481(9) 1 d DG U P B 1
C50A C 0.0966(4) 0.6119(6) 0.5148(3) 0.040(3) Uani 0.481(9) 1 d DG U P B 1
H50A H 0.074517 0.593119 0.535473 0.048 Uiso 0.481(9) 1 calc R U P B 1
C51A C 0.0926(3) 0.5929(5) 0.4684(3) 0.047(2) Uani 0.481(9) 1 d DG U P B 1
H51A H 0.067768 0.561195 0.457332 0.057 Uiso 0.481(9) 1 calc R U P B 1
C52A C 0.1249(3) 0.6204(5) 0.4382(2) 0.050(2) Uani 0.481(9) 1 d DG U P B 1
C53A C 0.1612(3) 0.6668(6) 0.4544(3) 0.049(3) Uani 0.481(9) 1 d DG U P B 1
H53A H 0.183269 0.685515 0.433702 0.059 Uiso 0.481(9) 1 calc R U P B 1
C54A C 0.1652(5) 0.6857(8) 0.5008(3) 0.044(3) Uani 0.481(9) 1 d DG U P B 1
H54A H 0.190019 0.717439 0.511842 0.053 Uiso 0.481(9) 1 calc R U P B 1
C55A C 0.1193(4) 0.6070(9) 0.3869(3) 0.058(3) Uani 0.481(9) 1 d D U P B 1
O11A O 0.0837(3) 0.5633(6) 0.3751(3) 0.085(3) Uani 0.481(9) 1 d D U P B 1
H11A H 0.078451 0.566421 0.346605 0.128 Uiso 0.481(9) 1 calc R U P B 1
O12A O 0.1450(4) 0.6398(7) 0.3600(3) 0.083(3) Uani 0.481(9) 1 d D U P B 1
C49' C 0.1341(6) 0.6453(9) 0.5386(4) 0.043(3) Uani 0.519(9) 1 d D U P B 2
C50' C 0.0997(5) 0.5917(8) 0.5269(3) 0.051(3) Uani 0.519(9) 1 d D U P B 2
H50' H 0.078738 0.575696 0.549389 0.061 Uiso 0.519(9) 1 calc R U P B 2
C51' C 0.0956(4) 0.5615(7) 0.4828(3) 0.060(3) Uani 0.519(9) 1 d D U P B 2
H51' H 0.072652 0.523563 0.475587 0.072 Uiso 0.519(9) 1 calc R U P B 2
C52' C 0.1247(4) 0.5865(7) 0.4495(3) 0.060(3) Uani 0.519(9) 1 d D U P B 2
C53' C 0.1599(4) 0.6378(7) 0.4603(3) 0.051(3) Uani 0.519(9) 1 d D U P B 2
H53' H 0.180257 0.654156 0.437359 0.061 Uiso 0.519(9) 1 calc R U P B 2
C54' C 0.1652(6) 0.6654(9) 0.5049(4) 0.047(3) Uani 0.519(9) 1 d D U P B 2
H54' H 0.190461 0.698535 0.512702 0.056 Uiso 0.519(9) 1 calc R U P B 2
C55' C 0.1186(4) 0.5560(8) 0.4009(3) 0.071(3) Uani 0.519(9) 1 d D U P B 2
O11' O 0.0957(3) 0.4899(5) 0.3988(2) 0.089(3) Uani 0.519(9) 1 d D U P B 2
H11B H 0.090587 0.477596 0.371122 0.133 Uiso 0.519(9) 1 calc R U P B 2
O12' O 0.1338(4) 0.5935(7) 0.3684(3) 0.093(4) Uani 0.519(9) 1 d D U P B 2
Ru1B Ru 0.37749(2) 0.87007(2) 0.42531(2) 0.03329(9) Uani 1 1 d . . . . .
O1B O 0.32766(8) 0.81097(15) 0.46826(8) 0.0322(6) Uani 1 1 d . . . . .
O2B O 0.28208(9) 0.70552(17) 0.46605(9) 0.0413(7) Uani 1 1 d . . . . .
O3B O 0.41277(11) 0.94023(17) 0.56345(10) 0.0475(8) Uani 1 1 d . . . . .
O4B O 0.34742(11) 0.97305(18) 0.52495(10) 0.0489(8) Uani 1 1 d . . . . .
O7B O 0.64372(10) 0.67846(16) 0.28689(9) 0.0397(7) Uani 1 1 d . . . . .
H7BA H 0.660819 0.659590 0.267036 0.059 Uiso 1 1 calc R U . . .
O8B O 0.64975(11) 0.56064(17) 0.31750(10) 0.0573(9) Uani 1 1 d . . . . .
N1B N 0.35702(11) 0.78409(19) 0.38642(10) 0.0360(8) Uani 1 1 d . . . . .
N2B N 0.41427(11) 0.89213(19) 0.37267(11) 0.0383(8) Uani 1 1 d . . . . .
N3B N 0.41604(11) 0.96806(18) 0.44980(11) 0.0366(8) Uani 1 1 d . . . . .
N4B N 0.42815(10) 0.79719(18) 0.45471(10) 0.0326(7) Uani 1 1 d . . . . .
C1B C 0.31067(14) 0.7497(2) 0.44958(13) 0.0388(10) Uani 1 1 d . . . . .
C2B C 0.32745(15) 0.7313(2) 0.40127(14) 0.0415(10) Uani 1 1 d . . . . .
C3B C 0.31613(17) 0.6660(3) 0.37485(16) 0.0551(12) Uani 1 1 d . . . . .
H3B H 0.294805 0.628370 0.384977 0.066 Uiso 1 1 calc R U . . .
C4B C 0.3375(2) 0.6585(3) 0.33292(17) 0.0696(16) Uani 1 1 d . . . . .
H4B H 0.331387 0.613662 0.314662 0.084 Uiso 1 1 calc R U . . .
C5B C 0.36714(17) 0.7138(3) 0.31724(15) 0.0557(13) Uani 1 1 d . . . . .
H5B H 0.380521 0.708254 0.288085 0.067 Uiso 1 1 calc R U . . .
C6B C 0.37731(15) 0.7782(3) 0.34480(14) 0.0440(11) Uani 1 1 d . . . . .
C7B C 0.40866(15) 0.8422(3) 0.33592(14) 0.0427(10) Uani 1 1 d . . . . .
C8B C 0.43347(16) 0.8568(3) 0.29664(15) 0.0520(13) Uani 1 1 d . . . . .
H8B H 0.430641 0.823086 0.270837 0.062 Uiso 1 1 calc R U . . .
C9B C 0.46214(17) 0.9206(3) 0.29562(15) 0.0570(14) Uani 1 1 d . . . . .
H9B H 0.478653 0.931058 0.268678 0.068 Uiso 1 1 calc R U . . .
C10B C 0.46727(16) 0.9694(3) 0.33281(16) 0.0529(12) Uani 1 1 d . . . . .
H10B H 0.487367 1.012827 0.331638 0.063 Uiso 1 1 calc R U . . .
C11B C 0.44252(14) 0.9545(2) 0.37277(14) 0.0413(10) Uani 1 1 d . . . . .
C12B C 0.44472(14) 0.9964(2) 0.41632(15) 0.0429(11) Uani 1 1 d . . . . .
C13B C 0.47410(16) 1.0576(3) 0.42511(17) 0.0522(12) Uani 1 1 d . . . . .
H13B H 0.493295 1.076151 0.401698 0.063 Uiso 1 1 calc R U . . .
C14B C 0.47576(17) 1.0921(3) 0.46796(19) 0.0564(13) Uani 1 1 d . . . . .
H14B H 0.495309 1.135530 0.473959 0.068 Uiso 1 1 calc R U . . .
C15B C 0.44876(16) 1.0630(3) 0.50188(17) 0.0508(12) Uani 1 1 d . . . . .
H15B H 0.450159 1.085048 0.531825 0.061 Uiso 1 1 calc R U . . .
C16B C 0.41942(14) 1.0009(2) 0.49187(15) 0.0415(10) Uani 1 1 d . . . . .
C17B C 0.38961(17) 0.9673(2) 0.52972(14) 0.0397(10) Uani 1 1 d . . . . .
C18B C 0.46238(14) 0.7707(2) 0.42888(13) 0.0356(9) Uani 1 1 d . . . . .
H18B H 0.462963 0.787619 0.397825 0.043 Uiso 1 1 calc R U . . .
C19B C 0.49656(13) 0.7208(2) 0.44435(13) 0.0335(9) Uani 1 1 d . . . . .
C20B C 0.49584(13) 0.6964(2) 0.49013(13) 0.0340(9) Uani 1 1 d . . . . .
H20B H 0.518791 0.661837 0.502192 0.041 Uiso 1 1 calc R U . . .
C21B C 0.46107(13) 0.7232(2) 0.51783(13) 0.0316(9) Uani 1 1 d . . . . .
C22B C 0.42778(13) 0.7724(2) 0.49893(13) 0.0332(9) Uani 1 1 d . . . . .
H22B H 0.403635 0.789491 0.517714 0.040 Uiso 1 1 calc R U . . .
C23B C 0.53238(13) 0.6965(2) 0.41198(13) 0.0352(9) Uani 1 1 d . . . . .
C24B C 0.55026(14) 0.7495(2) 0.38157(13) 0.0374(10) Uani 1 1 d . . . . .
H24B H 0.540258 0.801995 0.382273 0.045 Uiso 1 1 calc R U . . .
C25B C 0.58245(14) 0.7272(2) 0.35022(13) 0.0371(10) Uani 1 1 d . . . . .
H25B H 0.594046 0.763980 0.329217 0.044 Uiso 1 1 calc R U . . .
C26B C 0.59783(14) 0.6505(2) 0.34953(13) 0.0366(9) Uani 1 1 d . . . . .
C27B C 0.58079(14) 0.5976(2) 0.38027(13) 0.0378(10) Uani 1 1 d . . . . .
H27B H 0.591644 0.545547 0.380169 0.045 Uiso 1 1 calc R U . . .
C28B C 0.54785(15) 0.6197(2) 0.41140(14) 0.0435(11) Uani 1 1 d . . . . .
H28B H 0.535970 0.582745 0.432136 0.052 Uiso 1 1 calc R U . . .
C29B C 0.63289(15) 0.6242(2) 0.31629(14) 0.0401(10) Uani 1 1 d . . . . .
C30B C 0.46045(12) 0.6991(2) 0.56668(13) 0.0314(9) Uani 1 1 d . . . . .
C31B C 0.47163(13) 0.6234(2) 0.57873(13) 0.0361(9) Uani 1 1 d . . . . .
H31B H 0.479841 0.587511 0.555610 0.043 Uiso 1 1 calc R U . . .
C32B C 0.47097(13) 0.5998(2) 0.62366(14) 0.0374(9) Uani 1 1 d . . . . .
H32B H 0.478202 0.547495 0.631391 0.045 Uiso 1 1 calc R U . . .
C33B C 0.45977(13) 0.6518(2) 0.65802(13) 0.0366(9) Uani 1 1 d . . . . .
C34B C 0.44966(13) 0.7284(2) 0.64644(13) 0.0375(9) Uani 1 1 d . . . . .
H34B H 0.442955 0.764744 0.669838 0.045 Uiso 1 1 calc R U . . .
C35B C 0.44933(13) 0.7519(2) 0.60092(13) 0.0362(9) Uani 1 1 d . . . . .
H35B H 0.441551 0.803905 0.593014 0.043 Uiso 1 1 calc R U . . .
C36B C 0.45666(15) 0.6257(3) 0.70704(15) 0.0459(11) Uani 1 1 d . . . . .
O5B O 0.45137(14) 0.6723(2) 0.73828(11) 0.0697(10) Uani 1 1 d . . . . .
O6B O 0.45870(13) 0.55110(19) 0.71172(10) 0.0573(9) Uani 1 1 d . . . . .
H6B H 0.457798 0.539613 0.739735 0.086 Uiso 1 1 calc R U . . .
N5B N 0.32568(16) 0.9427(3) 0.39897(13) 0.0389(11) Uani 0.829(5) 1 d DG U P C 1
C37B C 0.31763(19) 0.9460(4) 0.35161(12) 0.0444(13) Uani 0.829(5) 1 d DG U P C
1
H37B H 0.335745 0.915597 0.331857 0.053 Uiso 0.829(5) 1 calc R U P C 1
C38B C 0.28308(17) 0.9939(3) 0.33317(9) 0.0506(12) Uani 0.829(5) 1 d DG U P C 1
C39B C 0.25657(13) 1.0385(2) 0.36207(12) 0.0481(13) Uani 0.829(5) 1 d DG U P C
1
H39B H 0.232955 1.071176 0.349463 0.058 Uiso 0.829(5) 1 calc R U P C 1
C40B C 0.26463(14) 1.0351(2) 0.40942(11) 0.0461(12) Uani 0.829(5) 1 d DG U P C
1
C41B C 0.29918(14) 0.9872(3) 0.42787(10) 0.0416(13) Uani 0.829(5) 1 d DG U P C
1
H41B H 0.304685 0.984952 0.460236 0.050 Uiso 0.829(5) 1 calc R U P C 1
C42B C 0.27905(16) 0.9970(3) 0.28200(9) 0.0602(13) Uani 0.829(5) 1 d DG U P C 1
C43B C 0.31823(13) 0.9948(3) 0.25583(13) 0.0703(15) Uani 0.829(5) 1 d DG U P C
1
H43B H 0.348026 0.996831 0.270501 0.084 Uiso 0.829(5) 1 calc R U P C 1
C44B C 0.31380(16) 0.9897(3) 0.20819(12) 0.0766(15) Uani 0.829(5) 1 d DG U P C
1
H44B H 0.340571 0.988244 0.190298 0.092 Uiso 0.829(5) 1 calc R U P C 1
C45B C 0.27020(19) 0.9867(3) 0.18672(9) 0.0759(14) Uani 0.829(5) 1 d DG U P C 1
C46B C 0.23102(15) 0.9889(3) 0.21289(14) 0.0760(15) Uani 0.829(5) 1 d DG U P C
1
H46B H 0.201220 0.986870 0.198218 0.091 Uiso 0.829(5) 1 calc R U P C 1
C47B C 0.23545(14) 0.9940(3) 0.26053(14) 0.0721(15) Uani 0.829(5) 1 d DG U P C
1
H47B H 0.208674 0.995456 0.278421 0.086 Uiso 0.829(5) 1 calc R U P C 1
C48B C 0.2663(3) 0.9769(5) 0.1343(2) 0.0827(17) Uani 0.829(5) 1 d D U P C 1
O9B O 0.2258(3) 0.9827(5) 0.1181(2) 0.116(2) Uani 0.829(5) 1 d D U P C 1
H9BA H 0.224882 0.968649 0.090447 0.173 Uiso 0.829(5) 1 calc R U P C 1
O10B O 0.2996(2) 0.9610(4) 0.11278(17) 0.109(2) Uani 0.829(5) 1 d D U P C 1
C49B C 0.23419(12) 1.0774(2) 0.44183(12) 0.0500(12) Uani 0.829(5) 1 d DG U P C
1
C50B C 0.18755(13) 1.0869(3) 0.43040(12) 0.0597(13) Uani 0.829(5) 1 d DG U P C
1
H50B H 0.175128 1.067227 0.402062 0.072 Uiso 0.829(5) 1 calc R U P C 1
C51B C 0.15907(11) 1.1252(3) 0.46045(14) 0.0640(14) Uani 0.829(5) 1 d DG U P C
1
H51B H 0.127187 1.131702 0.452637 0.077 Uiso 0.829(5) 1 calc R U P C 1
C52B C 0.17724(14) 1.1540(3) 0.50191(13) 0.0629(13) Uani 0.829(5) 1 d DG U P C
1
C53B C 0.22388(15) 1.1444(2) 0.51334(11) 0.0574(13) Uani 0.829(5) 1 d DG U P C
1
H53B H 0.236300 1.164096 0.541678 0.069 Uiso 0.829(5) 1 calc R U P C 1
C54B C 0.25236(11) 1.1061(3) 0.48330(13) 0.0531(13) Uani 0.829(5) 1 d DG U P C
1
H54B H 0.284242 1.099620 0.491104 0.064 Uiso 0.829(5) 1 calc R U P C 1
C55B C 0.1461(3) 1.1948(5) 0.5349(3) 0.0748(16) Uani 0.829(5) 1 d D U P C 1
O11B O 0.1039(2) 1.1955(4) 0.5269(2) 0.108(2) Uani 0.829(5) 1 d D U P C 1
H11X H 0.097305 1.229908 0.507292 0.162 Uiso 0.829(5) 1 calc R U P C 1
O12B O 0.16524(19) 1.2246(3) 0.57039(16) 0.0823(16) Uani 0.829(5) 1 d D U P C 1
N5B" N 0.3244(10) 0.947(2) 0.3975(8) 0.056(4) Uani 0.171(5) 1 d D U P C 2
C37" C 0.3174(11) 0.958(3) 0.3507(7) 0.059(4) Uani 0.171(5) 1 d D U P C 2
H37" H 0.339102 0.935515 0.330987 0.070 Uiso 0.171(5) 1 calc R U P C 2
C38" C 0.2810(8) 0.999(2) 0.3305(5) 0.063(3) Uani 0.171(5) 1 d D U P C 2
C39" C 0.2448(9) 1.020(2) 0.3587(6) 0.060(4) Uani 0.171(5) 1 d D U P C 2
H39" H 0.215612 1.034897 0.345916 0.072 Uiso 0.171(5) 1 calc R U P C 2
C40" C 0.2531(8) 1.0167(18) 0.4059(6) 0.056(3) Uani 0.171(5) 1 d D U P C 2
C41" C 0.2900(10) 0.975(2) 0.4243(7) 0.055(4) Uani 0.171(5) 1 d D U P C 2
H41" H 0.291597 0.964707 0.456472 0.067 Uiso 0.171(5) 1 calc R U P C 2
C42" C 0.2702(8) 0.982(2) 0.2807(5) 0.069(4) Uani 0.171(5) 1 d D U P C 2
C43" C 0.3001(8) 1.008(2) 0.2476(6) 0.074(4) Uani 0.171(5) 1 d D U P C 2
H43" H 0.328783 1.031220 0.256883 0.089 Uiso 0.171(5) 1 calc R U P C 2
C44" C 0.2882(9) 1.000(2) 0.2010(6) 0.077(4) Uani 0.171(5) 1 d D U P C 2
H44" H 0.309559 1.014516 0.178356 0.092 Uiso 0.171(5) 1 calc R U P C 2
C45" C 0.2449(8) 0.972(2) 0.1878(6) 0.081(4) Uani 0.171(5) 1 d D U P C 2
C46" C 0.2119(8) 0.960(2) 0.2208(7) 0.079(4) Uani 0.171(5) 1 d D U P C 2
H46" H 0.180463 0.952136 0.211640 0.095 Uiso 0.171(5) 1 calc R U P C 2
C47" C 0.2254(8) 0.960(2) 0.2672(7) 0.076(4) Uani 0.171(5) 1 d D U P C 2
H47" H 0.204221 0.944631 0.289604 0.091 Uiso 0.171(5) 1 calc R U P C 2
C48" C 0.2345(9) 0.949(2) 0.1374(7) 0.088(4) Uani 0.171(5) 1 d D U P C 2
O9B" O 0.1929(8) 0.9573(18) 0.1255(8) 0.101(5) Uani 0.171(5) 1 d D U P C 2
H9BB H 0.189662 0.951735 0.096862 0.152 Uiso 0.171(5) 1 calc R U P C 2
O10" O 0.2633(9) 0.9150(18) 0.1165(8) 0.103(6) Uani 0.171(5) 1 d D U P C 2
C49" C 0.2194(6) 1.0541(18) 0.4370(7) 0.055(3) Uani 0.171(5) 1 d D U P C 2
C50" C 0.1730(6) 1.0546(17) 0.4229(7) 0.056(3) Uani 0.171(5) 1 d D U P C 2
H50" H 0.163205 1.029619 0.395114 0.067 Uiso 0.171(5) 1 calc R U P C 2
C51" C 0.1410(6) 1.0918(17) 0.4497(7) 0.057(3) Uani 0.171(5) 1 d D U P C 2
H51" H 0.109678 1.095478 0.439185 0.068 Uiso 0.171(5) 1 calc R U P C 2
C52" C 0.1549(6) 1.1237(18) 0.4919(7) 0.057(3) Uani 0.171(5) 1 d D U P C 2
C53" C 0.2011(6) 1.1205(17) 0.5067(7) 0.055(3) Uani 0.171(5) 1 d D U P C 2
H53" H 0.210454 1.142220 0.535556 0.066 Uiso 0.171(5) 1 calc R U P C 2
C54" C 0.2337(6) 1.0854(18) 0.4790(7) 0.054(3) Uani 0.171(5) 1 d D U P C 2
H54" H 0.265264 1.083091 0.488969 0.065 Uiso 0.171(5) 1 calc R U P C 2
C55" C 0.1186(7) 1.159(2) 0.5218(7) 0.061(4) Uani 0.171(5) 1 d D U P C 2
O11" O 0.0783(6) 1.1650(14) 0.5050(7) 0.068(5) Uani 0.171(5) 1 d D U P C 2
H11Y H 0.075083 1.142014 0.479644 0.102 Uiso 0.171(5) 1 d R U P C 2
O12" O 0.1314(8) 1.1797(14) 0.5619(6) 0.066(5) Uani 0.171(5) 1 d D U P C 2
S1E S 0.48376(5) 0.66500(9) 0.22854(5) 0.0722(4) Uani 1 1 d D . . . .
C1E C 0.52977(18) 0.7330(4) 0.2342(2) 0.0836(19) Uani 1 1 d D . . . .
H1EA H 0.531735 0.762791 0.205607 0.125 Uiso 1 1 calc R U . . .
H1EB H 0.558878 0.705260 0.240284 0.125 Uiso 1 1 calc R U . . .
H1EC H 0.524064 0.768395 0.259711 0.125 Uiso 1 1 calc R U . . .
C2E C 0.4905(3) 0.6251(4) 0.28480(19) 0.092(2) Uani 1 1 d D . . . .
H2EA H 0.464709 0.590119 0.290499 0.138 Uiso 1 1 calc R U . . .
H2EB H 0.491054 0.667147 0.307513 0.138 Uiso 1 1 calc R U . . .
H2EC H 0.519619 0.596103 0.287372 0.138 Uiso 1 1 calc R U . . .
O1E O 0.43942(12) 0.7112(3) 0.22750(12) 0.0821(12) Uani 1 1 d 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
Ru1A N2A 1.934(3) . ?
Ru1A N1A 1.976(3) . ?
Ru1A N4A 2.085(3) . ?
Ru1A N5A 2.109(3) . ?
Ru1A N3A 2.173(3) . ?
Ru1A O1A 2.269(2) . ?
O1A C1A 1.282(5) . ?
O2A C1A 1.236(4) . ?
O5A C29A 1.209(4) . ?
O6A C29A 1.324(5) . ?
O6A H6AA 0.8400 . ?
O7A C36A 1.318(6) . ?
O7A H7V 0.8400 . ?
O8A C36A 1.194(5) . ?
O9A C48A 1.313(5) . ?
O9A H9AA 0.8720 . ?
O10A C48A 1.209(5) . ?
N1A C2A 1.343(5) . ?
N1A C6A 1.371(4) . ?
N2A C11A 1.348(5) . ?
N2A C7A 1.379(4) . ?
N3A C16A 1.347(5) . ?
N3A C12A 1.363(5) . ?
N4A C22A 1.343(4) . ?
N4A C18A 1.353(4) . ?
N5A C37A 1.342(4) . ?
N5A C41A 1.345(4) . ?
C1A C2A 1.516(5) . ?
C2A C3A 1.387(5) . ?
C3A C4A 1.400(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.375(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.456(5) . ?
C7A C8A 1.397(5) . ?
C8A C9A 1.365(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.377(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.400(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.467(5) . ?
C12A C13A 1.385(6) . ?
C13A C14A 1.389(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.377(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.510(6) . ?
C17A O3A 1.193(5) . ?
C17A O4A 1.262(5) . ?
C18A C19A 1.382(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.409(5) . ?
C19A C23A 1.490(5) . ?
C20A C21A 1.392(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.390(5) . ?
C21A C30A 1.477(5) . ?
C22A H22A 0.9500 . ?
C23A C28A 1.389(5) . ?
C23A C24A 1.391(5) . ?
C24A C25A 1.384(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.374(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(5) . ?
C26A C29A 1.499(5) . ?
C27A C28A 1.398(5) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C30A C31A 1.388(5) . ?
C30A C35A 1.402(5) . ?
C31A C32A 1.388(5) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.395(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.382(6) . ?
C33A C36A 1.515(5) . ?
C34A C35A 1.382(5) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C37A C38A 1.384(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.401(5) . ?
C38A C42A 1.488(5) . ?
C39A C40A 1.397(5) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.385(6) . ?
C40A C49' 1.428(11) . ?
C40A C49A 1.560(7) . ?
C41A H41A 0.9500 . ?
C42A C47A 1.383(6) . ?
C42A C43A 1.396(6) . ?
C43A C44A 1.390(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.397(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.386(6) . ?
C45A C48A 1.497(6) . ?
C46A C47A 1.381(6) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A C55A 1.512(9) . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C55A O12A 1.237(13) . ?
C55A O11A 1.313(12) . ?
O11A H11A 0.8400 . ?
C49' C50' 1.392(8) . ?
C49' C54' 1.400(8) . ?
C50' C51' 1.384(8) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.377(8) . ?
C51' H51' 0.9500 . ?
C52' C53' 1.376(8) . ?
C52' C55' 1.513(9) . ?
C53' C54' 1.384(7) . ?
C53' H53' 0.9500 . ?
C54' H54' 0.9500 . ?
C55' O12' 1.239(13) . ?
C55' O11' 1.319(12) . ?
O11' H11B 0.8400 . ?
Ru1B N2B 1.935(3) . ?
Ru1B N1B 1.943(3) . ?
Ru1B N5B 2.079(3) . ?
Ru1B N4B 2.091(3) . ?
Ru1B N3B 2.132(3) . ?
Ru1B N5B" 2.16(2) . ?
Ru1B O1B 2.194(2) . ?
O1B C1B 1.278(5) . ?
O2B C1B 1.234(5) . ?
O3B C17B 1.258(5) . ?
O4B C17B 1.229(5) . ?
O7B C29B 1.313(5) . ?
O7B H7BA 0.8400 . ?
O8B C29B 1.199(5) . ?
N1B C2B 1.332(5) . ?
N1B C6B 1.369(4) . ?
N2B C11B 1.351(5) . ?
N2B C7B 1.377(5) . ?
N3B C16B 1.349(5) . ?
N3B C12B 1.391(5) . ?
N4B C18B 1.346(4) . ?
N4B C22B 1.356(5) . ?
C1B C2B 1.536(5) . ?
C2B C3B 1.395(6) . ?
C3B C4B 1.394(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.371(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.395(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.457(6) . ?
C7B C8B 1.395(5) . ?
C8B C9B 1.379(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.373(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.411(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.458(6) . ?
C12B C13B 1.373(6) . ?
C13B C14B 1.381(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.376(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.537(5) . ?
C18B C19B 1.375(5) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.397(5) . ?
C19B C23B 1.487(5) . ?
C20B C21B 1.392(5) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.383(5) . ?
C21B C30B 1.481(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.385(5) . ?
C23B C28B 1.397(5) . ?
C24B C25B 1.382(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(5) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.381(5) . ?
C26B C29B 1.498(5) . ?
C27B C28B 1.392(5) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C30B C31B 1.386(5) . ?
C30B C35B 1.395(5) . ?
C31B C32B 1.369(5) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.390(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.390(6) . ?
C33B C36B 1.501(5) . ?
C34B C35B 1.384(5) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B O5B 1.227(5) . ?
C36B O6B 1.293(5) . ?
O6B H6B 0.8400 . ?
N5B C37B 1.3900 . ?
N5B C41B 1.3900 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C42B 1.490(3) . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C49B 1.502(3) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B C47B 1.3900 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B C48B 1.536(7) . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
C48B O10B 1.197(9) . ?
C48B O9B 1.253(10) . ?
O9B H9BA 0.8400 . ?
C49B C50B 1.3900 . ?
C49B C54B 1.3900 . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9500 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B C53B 1.3900 . ?
C52B C55B 1.514(7) . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B H54B 0.9500 . ?
C55B O11B 1.238(9) . ?
C55B O12B 1.262(9) . ?
O11B H11X 0.8400 . ?
N5B" C41" 1.374(9) . ?
N5B" C37" 1.382(9) . ?
C37" C38" 1.385(9) . ?
C37" H37" 0.9500 . ?
C38" C39" 1.398(9) . ?
C38" C42" 1.499(9) . ?
C39" C40" 1.386(9) . ?
C39" H39" 0.9500 . ?
C40" C41" 1.384(9) . ?
C40" C49" 1.500(9) . ?
C41" H41" 0.9500 . ?
C42" C43" 1.390(9) . ?
C42" C47" 1.397(9) . ?
C43" C44" 1.396(9) . ?
C43" H43" 0.9500 . ?
C44" C45" 1.389(9) . ?
C44" H44" 0.9500 . ?
C45" C46" 1.392(9) . ?
C45" C48" 1.537(11) . ?
C46" C47" 1.392(9) . ?
C46" H46" 0.9500 . ?
C47" H47" 0.9500 . ?
C48" O10" 1.206(13) . ?
C48" O9B" 1.250(14) . ?
O9B" H9BB 0.8400 . ?
C49" C54" 1.387(9) . ?
C49" C50" 1.393(9) . ?
C50" C51" 1.388(9) . ?
C50" H50" 0.9500 . ?
C51" C52" 1.392(9) . ?
C51" H51" 0.9500 . ?
C52" C53" 1.390(9) . ?
C52" C55" 1.516(11) . ?
C53" C54" 1.401(9) . ?
C53" H53" 0.9500 . ?
C54" H54" 0.9500 . ?
C55" O11" 1.254(13) . ?
C55" O12" 1.265(13) . ?
O11" H11Y 0.8400 . ?
S1E O1E 1.510(4) . ?
S1E C1E 1.778(5) . ?
S1E C2E 1.779(5) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 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
N2A Ru1A N1A 80.87(12) . . ?
N2A Ru1A N4A 96.50(12) . . ?
N1A Ru1A N4A 86.51(12) . . ?
N2A Ru1A N5A 90.56(12) . . ?
N1A Ru1A N5A 94.41(12) . . ?
N4A Ru1A N5A 172.94(11) . . ?
N2A Ru1A N3A 77.86(12) . . ?
N1A Ru1A N3A 158.60(12) . . ?
N4A Ru1A N3A 93.51(12) . . ?
N5A Ru1A N3A 88.18(12) . . ?
N2A Ru1A O1A 155.12(11) . . ?
N1A Ru1A O1A 74.47(10) . . ?
N4A Ru1A O1A 85.39(10) . . ?
N5A Ru1A O1A 88.11(10) . . ?
N3A Ru1A O1A 126.89(10) . . ?
C1A O1A Ru1A 114.2(2) . . ?
C29A O6A H6AA 109.5 . . ?
C36A O7A H7V 109.5 . . ?
C48A O9A H9AA 103.8 . . ?
C2A N1A C6A 120.7(3) . . ?
C2A N1A Ru1A 123.0(2) . . ?
C6A N1A Ru1A 116.0(2) . . ?
C11A N2A C7A 121.3(3) . . ?
C11A N2A Ru1A 121.6(2) . . ?
C7A N2A Ru1A 116.6(2) . . ?
C16A N3A C12A 118.0(4) . . ?
C16A N3A Ru1A 130.8(3) . . ?
C12A N3A Ru1A 111.1(2) . . ?
C22A N4A C18A 117.7(3) . . ?
C22A N4A Ru1A 121.7(2) . . ?
C18A N4A Ru1A 120.0(2) . . ?
C37A N5A C41A 117.5(3) . . ?
C37A N5A Ru1A 118.7(2) . . ?
C41A N5A Ru1A 123.8(2) . . ?
O2A C1A O1A 126.4(3) . . ?
O2A C1A C2A 118.7(3) . . ?
O1A C1A C2A 114.9(3) . . ?
N1A C2A C3A 121.4(3) . . ?
N1A C2A C1A 112.9(3) . . ?
C3A C2A C1A 125.7(4) . . ?
C2A C3A C4A 118.1(4) . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A H3A 121.0 . . ?
C5A C4A C3A 120.5(4) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.3(3) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
N1A C6A C5A 119.9(4) . . ?
N1A C6A C7A 112.7(3) . . ?
C5A C6A C7A 127.4(3) . . ?
N2A C7A C8A 119.4(4) . . ?
N2A C7A C6A 113.4(3) . . ?
C8A C7A C6A 127.1(3) . . ?
C9A C8A C7A 119.1(4) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C8A C9A C10A 121.4(4) . . ?
C8A C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C9A C10A C11A 118.9(4) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A H10A 120.6 . . ?
N2A C11A C10A 119.9(4) . . ?
N2A C11A C12A 112.7(3) . . ?
C10A C11A C12A 127.3(4) . . ?
N3A C12A C13A 122.6(4) . . ?
N3A C12A C11A 116.0(4) . . ?
C13A C12A C11A 121.3(4) . . ?
C12A C13A C14A 119.0(4) . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A H13A 120.5 . . ?
C15A C14A C13A 118.0(5) . . ?
C15A C14A H14A 121.0 . . ?
C13A C14A H14A 121.0 . . ?
C14A C15A C16A 120.9(4) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
N3A C16A C15A 121.4(4) . . ?
N3A C16A C17A 119.2(4) . . ?
C15A C16A C17A 119.5(4) . . ?
O3A C17A O4A 127.1(4) . . ?
O3A C17A C16A 121.0(4) . . ?
O4A C17A C16A 111.9(4) . . ?
N4A C18A C19A 123.0(3) . . ?
N4A C18A H18A 118.5 . . ?
C19A C18A H18A 118.5 . . ?
C18A C19A C20A 118.2(3) . . ?
C18A C19A C23A 120.2(3) . . ?
C20A C19A C23A 121.5(3) . . ?
C21A C20A C19A 119.5(3) . . ?
C21A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C22A C21A C20A 117.6(3) . . ?
C22A C21A C30A 118.9(3) . . ?
C20A C21A C30A 123.5(3) . . ?
N4A C22A C21A 124.0(3) . . ?
N4A C22A H22A 118.0 . . ?
C21A C22A H22A 118.0 . . ?
C28A C23A C24A 118.4(3) . . ?
C28A C23A C19A 120.5(3) . . ?
C24A C23A C19A 121.1(4) . . ?
C25A C24A C23A 120.6(4) . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C26A C25A C24A 120.8(3) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C25A C26A C27A 119.8(3) . . ?
C25A C26A C29A 118.6(3) . . ?
C27A C26A C29A 121.6(4) . . ?
C26A C27A C28A 119.2(4) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A H27A 120.4 . . ?
C23A C28A C27A 121.2(3) . . ?
C23A C28A H28A 119.4 . . ?
C27A C28A H28A 119.4 . . ?
O5A C29A O6A 123.4(3) . . ?
O5A C29A C26A 123.0(4) . . ?
O6A C29A C26A 113.6(3) . . ?
C31A C30A C35A 118.4(3) . . ?
C31A C30A C21A 121.2(3) . . ?
C35A C30A C21A 120.4(3) . . ?
C32A C31A C30A 120.9(3) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C31A C32A C33A 119.8(4) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A H32A 120.1 . . ?
C34A C33A C32A 120.0(4) . . ?
C34A C33A C36A 118.0(4) . . ?
C32A C33A C36A 122.0(4) . . ?
C35A C34A C33A 119.9(4) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C30A 121.0(4) . . ?
C34A C35A H35A 119.5 . . ?
C30A C35A H35A 119.5 . . ?
O8A C36A O7A 123.8(4) . . ?
O8A C36A C33A 122.9(4) . . ?
O7A C36A C33A 113.3(4) . . ?
N5A C37A C38A 123.9(3) . . ?
N5A C37A H37A 118.1 . . ?
C38A C37A H37A 118.1 . . ?
C37A C38A C39A 117.7(4) . . ?
C37A C38A C42A 121.4(3) . . ?
C39A C38A C42A 120.8(4) . . ?
C40A C39A C38A 119.4(4) . . ?
C40A C39A H39A 120.3 . . ?
C38A C39A H39A 120.3 . . ?
C41A C40A C39A 118.0(4) . . ?
C41A C40A C49' 123.9(7) . . ?
C39A C40A C49' 118.1(7) . . ?
C41A C40A C49A 114.1(6) . . ?
C39A C40A C49A 127.8(6) . . ?
N5A C41A C40A 123.5(4) . . ?
N5A C41A H41A 118.2 . . ?
C40A C41A H41A 118.2 . . ?
C47A C42A C43A 117.9(4) . . ?
C47A C42A C38A 122.2(4) . . ?
C43A C42A C38A 119.9(3) . . ?
C44A C43A C42A 121.1(4) . . ?
C44A C43A H43A 119.5 . . ?
C42A C43A H43A 119.5 . . ?
C43A C44A C45A 119.9(4) . . ?
C43A C44A H44A 120.1 . . ?
C45A C44A H44A 120.1 . . ?
C46A C45A C44A 119.1(4) . . ?
C46A C45A C48A 119.5(4) . . ?
C44A C45A C48A 121.4(4) . . ?
C47A C46A C45A 120.2(4) . . ?
C47A C46A H46A 119.9 . . ?
C45A C46A H46A 119.9 . . ?
C46A C47A C42A 121.7(4) . . ?
C46A C47A H47A 119.1 . . ?
C42A C47A H47A 119.1 . . ?
O10A C48A O9A 124.6(4) . . ?
O10A C48A C45A 123.4(4) . . ?
O9A C48A C45A 112.0(4) . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A C40A 119.3(8) . . ?
C54A C49A C40A 120.7(8) . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A C55A 118.3(6) . . ?
C51A C52A C55A 121.5(6) . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
O12A C55A O11A 125.6(9) . . ?
O12A C55A C52A 120.7(9) . . ?
O11A C55A C52A 113.5(9) . . ?
C55A O11A H11A 109.5 . . ?
C50' C49' C54' 117.7(7) . . ?
C50' C49' C40A 120.7(10) . . ?
C54' C49' C40A 121.5(9) . . ?
C51' C50' C49' 120.9(7) . . ?
C51' C50' H50' 119.6 . . ?
C49' C50' H50' 119.6 . . ?
C52' C51' C50' 120.0(7) . . ?
C52' C51' H51' 120.0 . . ?
C50' C51' H51' 120.0 . . ?
C53' C52' C51' 120.5(7) . . ?
C53' C52' C55' 119.7(8) . . ?
C51' C52' C55' 119.7(7) . . ?
C52' C53' C54' 119.4(7) . . ?
C52' C53' H53' 120.3 . . ?
C54' C53' H53' 120.3 . . ?
C53' C54' C49' 121.3(7) . . ?
C53' C54' H54' 119.4 . . ?
C49' C54' H54' 119.4 . . ?
O12' C55' O11' 127.3(9) . . ?
O12' C55' C52' 120.0(10) . . ?
O11' C55' C52' 112.6(8) . . ?
C55' O11' H11B 109.5 . . ?
N2B Ru1B N1B 81.61(14) . . ?
N2B Ru1B N5B 90.06(15) . . ?
N1B Ru1B N5B 92.45(19) . . ?
N2B Ru1B N4B 92.46(12) . . ?
N1B Ru1B N4B 88.60(13) . . ?
N5B Ru1B N4B 177.38(13) . . ?
N2B Ru1B N3B 79.17(14) . . ?
N1B Ru1B N3B 160.55(12) . . ?
N5B Ru1B N3B 90.5(2) . . ?
N4B Ru1B N3B 89.26(13) . . ?
N2B Ru1B N5B" 89.3(8) . . ?
N1B Ru1B N5B" 93.0(11) . . ?
N4B Ru1B N5B" 177.8(6) . . ?
N3B Ru1B N5B" 89.8(12) . . ?
N2B Ru1B O1B 159.17(13) . . ?
N1B Ru1B O1B 77.56(11) . . ?
N5B Ru1B O1B 90.45(17) . . ?
N4B Ru1B O1B 87.43(10) . . ?
N3B Ru1B O1B 121.65(11) . . ?
N5B" Ru1B O1B 91.4(10) . . ?
C1B O1B Ru1B 113.1(2) . . ?
C29B O7B H7BA 109.5 . . ?
C2B N1B C6B 122.6(4) . . ?
C2B N1B Ru1B 121.2(3) . . ?
C6B N1B Ru1B 116.1(3) . . ?
C11B N2B C7B 123.6(3) . . ?
C11B N2B Ru1B 120.4(3) . . ?
C7B N2B Ru1B 116.0(3) . . ?
C16B N3B C12B 117.5(4) . . ?
C16B N3B Ru1B 130.9(3) . . ?
C12B N3B Ru1B 111.3(3) . . ?
C18B N4B C22B 117.0(3) . . ?
C18B N4B Ru1B 119.7(3) . . ?
C22B N4B Ru1B 123.2(2) . . ?
O2B C1B O1B 126.7(3) . . ?
O2B C1B C2B 117.9(4) . . ?
O1B C1B C2B 115.4(3) . . ?
N1B C2B C3B 120.9(4) . . ?
N1B C2B C1B 112.7(4) . . ?
C3B C2B C1B 126.4(4) . . ?
C4B C3B C2B 117.0(4) . . ?
C4B C3B H3B 121.5 . . ?
C2B C3B H3B 121.5 . . ?
C5B C4B C3B 122.0(5) . . ?
C5B C4B H4B 119.0 . . ?
C3B C4B H4B 119.0 . . ?
C4B C5B C6B 118.9(4) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
N1B C6B C5B 118.6(4) . . ?
N1B C6B C7B 113.0(4) . . ?
C5B C6B C7B 128.3(4) . . ?
N2B C7B C8B 118.3(4) . . ?
N2B C7B C6B 113.1(3) . . ?
C8B C7B C6B 128.7(4) . . ?
C9B C8B C7B 119.3(4) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C10B C9B C8B 121.2(4) . . ?
C10B C9B H9B 119.4 . . ?
C8B C9B H9B 119.4 . . ?
C9B C10B C11B 119.6(4) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
N2B C11B C10B 117.9(4) . . ?
N2B C11B C12B 113.8(3) . . ?
C10B C11B C12B 128.2(4) . . ?
C13B C12B N3B 121.4(4) . . ?
C13B C12B C11B 123.3(4) . . ?
N3B C12B C11B 115.2(4) . . ?
C12B C13B C14B 120.0(4) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 119.2(4) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 119.3(4) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
N3B C16B C15B 122.4(4) . . ?
N3B C16B C17B 117.9(4) . . ?
C15B C16B C17B 119.7(4) . . ?
O4B C17B O3B 128.2(4) . . ?
O4B C17B C16B 118.1(4) . . ?
O3B C17B C16B 113.6(4) . . ?
N4B C18B C19B 124.5(3) . . ?
N4B C18B H18B 117.8 . . ?
C19B C18B H18B 117.8 . . ?
C18B C19B C20B 117.7(3) . . ?
C18B C19B C23B 118.7(3) . . ?
C20B C19B C23B 123.6(4) . . ?
C21B C20B C19B 119.2(4) . . ?
C21B C20B H20B 120.4 . . ?
C19B C20B H20B 120.4 . . ?
C22B C21B C20B 118.9(3) . . ?
C22B C21B C30B 121.4(3) . . ?
C20B C21B C30B 119.8(3) . . ?
N4B C22B C21B 122.8(3) . . ?
N4B C22B H22B 118.6 . . ?
C21B C22B H22B 118.6 . . ?
C24B C23B C28B 119.3(3) . . ?
C24B C23B C19B 120.3(3) . . ?
C28B C23B C19B 120.4(3) . . ?
C25B C24B C23B 121.0(4) . . ?
C25B C24B H24B 119.5 . . ?
C23B C24B H24B 119.5 . . ?
C24B C25B C26B 119.8(3) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
C27B C26B C25B 119.6(3) . . ?
C27B C26B C29B 119.0(3) . . ?
C25B C26B C29B 121.4(3) . . ?
C26B C27B C28B 120.7(4) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C27B C28B C23B 119.7(4) . . ?
C27B C28B H28B 120.2 . . ?
C23B C28B H28B 120.2 . . ?
O8B C29B O7B 124.2(3) . . ?
O8B C29B C26B 122.9(4) . . ?
O7B C29B C26B 112.9(3) . . ?
C31B C30B C35B 119.4(3) . . ?
C31B C30B C21B 119.7(3) . . ?
C35B C30B C21B 120.9(3) . . ?
C32B C31B C30B 120.6(4) . . ?
C32B C31B H31B 119.7 . . ?
C30B C31B H31B 119.7 . . ?
C31B C32B C33B 120.4(4) . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B H32B 119.8 . . ?
C34B C33B C32B 119.4(4) . . ?
C34B C33B C36B 119.7(4) . . ?
C32B C33B C36B 120.9(4) . . ?
C35B C34B C33B 120.2(4) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C34B C35B C30B 119.9(4) . . ?
C34B C35B H35B 120.0 . . ?
C30B C35B H35B 120.0 . . ?
O5B C36B O6B 125.4(4) . . ?
O5B C36B C33B 121.4(4) . . ?
O6B C36B C33B 113.2(4) . . ?
C36B O6B H6B 109.5 . . ?
C37B N5B C41B 120.0 . . ?
C37B N5B Ru1B 118.9(2) . . ?
C41B N5B Ru1B 121.1(2) . . ?
N5B C37B C38B 120.0 . . ?
N5B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B C42B 115.8(3) . . ?
C39B C38B C42B 124.1(3) . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B C49B 118.4(2) . . ?
C39B C40B C49B 121.4(2) . . ?
C40B C41B N5B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
N5B C41B H41B 120.0 . . ?
C43B C42B C47B 120.0 . . ?
C43B C42B C38B 120.7(3) . . ?
C47B C42B C38B 119.0(3) . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B C48B 121.1(5) . . ?
C44B C45B C48B 118.9(5) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B C42B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C42B C47B H47B 120.0 . . ?
O10B C48B O9B 125.7(7) . . ?
O10B C48B C45B 120.8(7) . . ?
O9B C48B C45B 113.4(7) . . ?
C48B O9B H9BA 109.5 . . ?
C50B C49B C54B 120.0 . . ?
C50B C49B C40B 119.7(3) . . ?
C54B C49B C40B 120.3(3) . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B C55B 120.0(4) . . ?
C51B C52B C55B 120.0(4) . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B C49B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C49B C54B H54B 120.0 . . ?
O11B C55B O12B 123.4(7) . . ?
O11B C55B C52B 119.6(7) . . ?
O12B C55B C52B 117.0(6) . . ?
C55B O11B H11X 109.5 . . ?
C41" N5B" C37" 115.3(11) . . ?
C41" N5B" Ru1B 121.4(14) . . ?
C37" N5B" Ru1B 122.0(13) . . ?
N5B" C37" C38" 124.9(11) . . ?
N5B" C37" H37" 117.5 . . ?
C38" C37" H37" 117.5 . . ?
C37" C38" C39" 117.0(12) . . ?
C37" C38" C42" 116.1(14) . . ?
C39" C38" C42" 118.9(12) . . ?
C40" C39" C38" 117.8(11) . . ?
C40" C39" H39" 121.1 . . ?
C38" C39" H39" 121.1 . . ?
C41" C40" C39" 120.4(11) . . ?
C41" C40" C49" 120.1(11) . . ?
C39" C40" C49" 119.3(11) . . ?
N5B" C41" C40" 121.9(12) . . ?
N5B" C41" H41" 119.1 . . ?
C40" C41" H41" 119.1 . . ?
C43" C42" C47" 119.4(11) . . ?
C43" C42" C38" 119.6(13) . . ?
C47" C42" C38" 118.9(11) . . ?
C42" C43" C44" 120.2(12) . . ?
C42" C43" H43" 119.9 . . ?
C44" C43" H43" 119.9 . . ?
C45" C44" C43" 119.4(12) . . ?
C45" C44" H44" 120.3 . . ?
C43" C44" H44" 120.3 . . ?
C44" C45" C46" 119.9(10) . . ?
C44" C45" C48" 119.7(13) . . ?
C46" C45" C48" 120.3(13) . . ?
C47" C46" C45" 119.5(12) . . ?
C47" C46" H46" 120.3 . . ?
C45" C46" H46" 120.3 . . ?
C46" C47" C42" 119.9(12) . . ?
C46" C47" H47" 120.1 . . ?
C42" C47" H47" 120.1 . . ?
O10" C48" O9B" 126.3(17) . . ?
O10" C48" C45" 119.4(16) . . ?
O9B" C48" C45" 113.0(14) . . ?
C48" O9B" H9BB 109.5 . . ?
C54" C49" C50" 120.7(10) . . ?
C54" C49" C40" 121.3(11) . . ?
C50" C49" C40" 117.9(11) . . ?
C51" C50" C49" 119.7(11) . . ?
C51" C50" H50" 120.2 . . ?
C49" C50" H50" 120.2 . . ?
C50" C51" C52" 120.0(11) . . ?
C50" C51" H51" 120.0 . . ?
C52" C51" H51" 120.0 . . ?
C53" C52" C51" 120.1(10) . . ?
C53" C52" C55" 121.3(11) . . ?
C51" C52" C55" 118.6(11) . . ?
C52" C53" C54" 120.1(11) . . ?
C52" C53" H53" 120.0 . . ?
C54" C53" H53" 120.0 . . ?
C49" C54" C53" 119.3(11) . . ?
C49" C54" H54" 120.4 . . ?
C53" C54" H54" 120.4 . . ?
O11" C55" O12" 125.0(14) . . ?
O11" C55" C52" 117.9(13) . . ?
O12" C55" C52" 117.0(13) . . ?
C55" O11" H11Y 111.9 . . ?
O1E S1E C1E 106.8(3) . . ?
O1E S1E C2E 106.7(3) . . ?
C1E S1E C2E 96.4(3) . . ?
S1E C1E H1EA 109.5 . . ?
S1E C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
S1E C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
S1E C2E H2EA 109.5 . . ?
S1E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
S1E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 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
Ru1A O1A C1A O2A 179.3(3) . . . . ?
Ru1A O1A C1A C2A -2.3(4) . . . . ?
C6A N1A C2A C3A 1.6(5) . . . . ?
Ru1A N1A C2A C3A -172.6(3) . . . . ?
C6A N1A C2A C1A -177.5(3) . . . . ?
Ru1A N1A C2A C1A 8.3(4) . . . . ?
O2A C1A C2A N1A 175.4(3) . . . . ?
O1A C1A C2A N1A -3.1(4) . . . . ?
O2A C1A C2A C3A -3.7(6) . . . . ?
O1A C1A C2A C3A 177.8(3) . . . . ?
N1A C2A C3A C4A -0.4(6) . . . . ?
C1A C2A C3A C4A 178.6(3) . . . . ?
C2A C3A C4A C5A -0.9(6) . . . . ?
C3A C4A C5A C6A 1.0(6) . . . . ?
C2A N1A C6A C5A -1.5(5) . . . . ?
Ru1A N1A C6A C5A 173.1(3) . . . . ?
C2A N1A C6A C7A -179.9(3) . . . . ?
Ru1A N1A C6A C7A -5.3(4) . . . . ?
C4A C5A C6A N1A 0.2(6) . . . . ?
C4A C5A C6A C7A 178.3(4) . . . . ?
C11A N2A C7A C8A -3.1(5) . . . . ?
Ru1A N2A C7A C8A 169.2(3) . . . . ?
C11A N2A C7A C6A -178.7(3) . . . . ?
Ru1A N2A C7A C6A -6.4(4) . . . . ?
N1A C6A C7A N2A 7.4(4) . . . . ?
C5A C6A C7A N2A -170.9(4) . . . . ?
N1A C6A C7A C8A -167.7(4) . . . . ?
C5A C6A C7A C8A 14.0(6) . . . . ?
N2A C7A C8A C9A 0.7(6) . . . . ?
C6A C7A C8A C9A 175.6(4) . . . . ?
C7A C8A C9A C10A 1.5(7) . . . . ?
C8A C9A C10A C11A -1.3(7) . . . . ?
C7A N2A C11A C10A 3.3(6) . . . . ?
Ru1A N2A C11A C10A -168.6(3) . . . . ?
C7A N2A C11A C12A -179.5(4) . . . . ?
Ru1A N2A C11A C12A 8.6(5) . . . . ?
C9A C10A C11A N2A -1.1(7) . . . . ?
C9A C10A C11A C12A -177.8(4) . . . . ?
C16A N3A C12A C13A -1.9(7) . . . . ?
Ru1A N3A C12A C13A 179.0(4) . . . . ?
C16A N3A C12A C11A 177.7(4) . . . . ?
Ru1A N3A C12A C11A -1.5(5) . . . . ?
N2A C11A C12A N3A -3.9(6) . . . . ?
C10A C11A C12A N3A 173.0(4) . . . . ?
N2A C11A C12A C13A 175.6(4) . . . . ?
C10A C11A C12A C13A -7.4(8) . . . . ?
N3A C12A C13A C14A -0.8(8) . . . . ?
C11A C12A C13A C14A 179.7(5) . . . . ?
C12A C13A C14A C15A 3.4(9) . . . . ?
C13A C14A C15A C16A -3.6(9) . . . . ?
C12A N3A C16A C15A 1.8(7) . . . . ?
Ru1A N3A C16A C15A -179.2(4) . . . . ?
C12A N3A C16A C17A -176.7(4) . . . . ?
Ru1A N3A C16A C17A 2.2(6) . . . . ?
C14A C15A C16A N3A 0.9(8) . . . . ?
C14A C15A C16A C17A 179.5(5) . . . . ?
N3A C16A C17A O3A -26.4(6) . . . . ?
C15A C16A C17A O3A 155.1(5) . . . . ?
N3A C16A C17A O4A 156.3(4) . . . . ?
C15A C16A C17A O4A -22.3(6) . . . . ?
C22A N4A C18A C19A -0.1(5) . . . . ?
Ru1A N4A C18A C19A 171.4(3) . . . . ?
N4A C18A C19A C20A 0.3(6) . . . . ?
N4A C18A C19A C23A -177.7(3) . . . . ?
C18A C19A C20A C21A -1.1(6) . . . . ?
C23A C19A C20A C21A 176.9(3) . . . . ?
C19A C20A C21A C22A 1.7(6) . . . . ?
C19A C20A C21A C30A -179.5(4) . . . . ?
C18A N4A C22A C21A 0.8(5) . . . . ?
Ru1A N4A C22A C21A -170.6(3) . . . . ?
C20A C21A C22A N4A -1.6(6) . . . . ?
C30A C21A C22A N4A 179.5(3) . . . . ?
C18A C19A C23A C28A 141.4(4) . . . . ?
C20A C19A C23A C28A -36.6(5) . . . . ?
C18A C19A C23A C24A -36.0(5) . . . . ?
C20A C19A C23A C24A 146.0(4) . . . . ?
C28A C23A C24A C25A -0.4(6) . . . . ?
C19A C23A C24A C25A 177.0(3) . . . . ?
C23A C24A C25A C26A -0.1(6) . . . . ?
C24A C25A C26A C27A 0.2(6) . . . . ?
C24A C25A C26A C29A 180.0(3) . . . . ?
C25A C26A C27A C28A 0.3(6) . . . . ?
C29A C26A C27A C28A -179.5(3) . . . . ?
C24A C23A C28A C27A 0.9(6) . . . . ?
C19A C23A C28A C27A -176.5(3) . . . . ?
C26A C27A C28A C23A -0.9(6) . . . . ?
C25A C26A C29A O5A -3.4(6) . . . . ?
C27A C26A C29A O5A 176.3(4) . . . . ?
C25A C26A C29A O6A 176.7(3) . . . . ?
C27A C26A C29A O6A -3.6(5) . . . . ?
C22A C21A C30A C31A 139.5(4) . . . . ?
C20A C21A C30A C31A -39.4(6) . . . . ?
C22A C21A C30A C35A -40.2(6) . . . . ?
C20A C21A C30A C35A 141.0(4) . . . . ?
C35A C30A C31A C32A 3.5(6) . . . . ?
C21A C30A C31A C32A -176.2(4) . . . . ?
C30A C31A C32A C33A -2.7(6) . . . . ?
C31A C32A C33A C34A 0.4(7) . . . . ?
C31A C32A C33A C36A -178.6(4) . . . . ?
C32A C33A C34A C35A 1.1(7) . . . . ?
C36A C33A C34A C35A -179.8(4) . . . . ?
C33A C34A C35A C30A -0.3(7) . . . . ?
C31A C30A C35A C34A -2.0(6) . . . . ?
C21A C30A C35A C34A 177.7(4) . . . . ?
C34A C33A C36A O8A -6.9(7) . . . . ?
C32A C33A C36A O8A 172.2(5) . . . . ?
C34A C33A C36A O7A 174.8(4) . . . . ?
C32A C33A C36A O7A -6.2(7) . . . . ?
C41A N5A C37A C38A 3.0(6) . . . . ?
Ru1A N5A C37A C38A -175.6(3) . . . . ?
N5A C37A C38A C39A -3.0(6) . . . . ?
N5A C37A C38A C42A 174.0(4) . . . . ?
C37A C38A C39A C40A 0.3(6) . . . . ?
C42A C38A C39A C40A -176.7(4) . . . . ?
C38A C39A C40A C41A 2.1(6) . . . . ?
C38A C39A C40A C49' -179.7(9) . . . . ?
C38A C39A C40A C49A -173.6(8) . . . . ?
C37A N5A C41A C40A -0.4(6) . . . . ?
Ru1A N5A C41A C40A 178.1(3) . . . . ?
C39A C40A C41A N5A -2.1(6) . . . . ?
C49' C40A C41A N5A 179.8(10) . . . . ?
C49A C40A C41A N5A 174.1(7) . . . . ?
C37A C38A C42A C47A 151.8(4) . . . . ?
C39A C38A C42A C47A -31.3(6) . . . . ?
C37A C38A C42A C43A -29.3(6) . . . . ?
C39A C38A C42A C43A 147.5(4) . . . . ?
C47A C42A C43A C44A 2.9(6) . . . . ?
C38A C42A C43A C44A -176.0(4) . . . . ?
C42A C43A C44A C45A -0.2(6) . . . . ?
C43A C44A C45A C46A -2.1(6) . . . . ?
C43A C44A C45A C48A 179.0(4) . . . . ?
C44A C45A C46A C47A 1.6(7) . . . . ?
C48A C45A C46A C47A -179.5(4) . . . . ?
C45A C46A C47A C42A 1.2(7) . . . . ?
C43A C42A C47A C46A -3.4(7) . . . . ?
C38A C42A C47A C46A 175.4(4) . . . . ?
C46A C45A C48A O10A 5.4(6) . . . . ?
C44A C45A C48A O10A -175.7(4) . . . . ?
C46A C45A C48A O9A -173.8(4) . . . . ?
C44A C45A C48A O9A 5.0(5) . . . . ?
C41A C40A C49A C50A -143.3(6) . . . . ?
C39A C40A C49A C50A 32.5(12) . . . . ?
C41A C40A C49A C54A 34.9(9) . . . . ?
C39A C40A C49A C54A -149.3(5) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C40A C49A C50A C51A 178.2(11) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C50A C51A C52A C55A -174.4(10) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C55A C52A C53A C54A 174.6(10) . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C40A C49A C54A C53A -178.2(11) . . . . ?
C53A C52A C55A O12A -3.6(16) . . . . ?
C51A C52A C55A O12A 170.9(10) . . . . ?
C53A C52A C55A O11A -179.2(9) . . . . ?
C51A C52A C55A O11A -4.7(15) . . . . ?
C41A C40A C49' C50' -148.2(10) . . . . ?
C39A C40A C49' C50' 33.7(16) . . . . ?
C41A C40A C49' C54' 29.0(16) . . . . ?
C39A C40A C49' C54' -149.2(9) . . . . ?
C54' C49' C50' C51' -2.2(17) . . . . ?
C40A C49' C50' C51' 175.0(13) . . . . ?
C49' C50' C51' C52' -2.3(18) . . . . ?
C50' C51' C52' C53' 4.0(18) . . . . ?
C50' C51' C52' C55' -177.2(11) . . . . ?
C51' C52' C53' C54' -1.2(17) . . . . ?
C55' C52' C53' C54' -180.0(12) . . . . ?
C52' C53' C54' C49' -3.5(17) . . . . ?
C50' C49' C54' C53' 5.1(17) . . . . ?
C40A C49' C54' C53' -172.1(15) . . . . ?
C53' C52' C55' O12' -23.5(19) . . . . ?
C51' C52' C55' O12' 157.7(13) . . . . ?
C53' C52' C55' O11' 157.8(12) . . . . ?
C51' C52' C55' O11' -21.0(17) . . . . ?
Ru1B O1B C1B O2B 179.9(3) . . . . ?
Ru1B O1B C1B C2B -1.4(4) . . . . ?
C6B N1B C2B C3B 0.9(7) . . . . ?
Ru1B N1B C2B C3B -174.1(3) . . . . ?
C6B N1B C2B C1B 178.2(4) . . . . ?
Ru1B N1B C2B C1B 3.1(5) . . . . ?
O2B C1B C2B N1B 178.0(4) . . . . ?
O1B C1B C2B N1B -0.9(5) . . . . ?
O2B C1B C2B C3B -5.0(7) . . . . ?
O1B C1B C2B C3B 176.2(4) . . . . ?
N1B C2B C3B C4B 0.7(7) . . . . ?
C1B C2B C3B C4B -176.1(5) . . . . ?
C2B C3B C4B C5B -2.3(8) . . . . ?
C3B C4B C5B C6B 2.1(9) . . . . ?
C2B N1B C6B C5B -1.1(6) . . . . ?
Ru1B N1B C6B C5B 174.2(3) . . . . ?
C2B N1B C6B C7B -179.6(4) . . . . ?
Ru1B N1B C6B C7B -4.3(5) . . . . ?
C4B C5B C6B N1B -0.5(7) . . . . ?
C4B C5B C6B C7B 177.8(5) . . . . ?
C11B N2B C7B C8B 0.0(6) . . . . ?
Ru1B N2B C7B C8B 178.3(3) . . . . ?
C11B N2B C7B C6B 178.4(4) . . . . ?
Ru1B N2B C7B C6B -3.3(5) . . . . ?
N1B C6B C7B N2B 4.9(5) . . . . ?
C5B C6B C7B N2B -173.5(5) . . . . ?
N1B C6B C7B C8B -177.0(4) . . . . ?
C5B C6B C7B C8B 4.7(8) . . . . ?
N2B C7B C8B C9B -0.7(6) . . . . ?
C6B C7B C8B C9B -178.8(4) . . . . ?
C7B C8B C9B C10B 1.0(7) . . . . ?
C8B C9B C10B C11B -0.5(7) . . . . ?
C7B N2B C11B C10B 0.5(6) . . . . ?
Ru1B N2B C11B C10B -177.8(3) . . . . ?
C7B N2B C11B C12B -176.9(4) . . . . ?
Ru1B N2B C11B C12B 4.9(5) . . . . ?
C9B C10B C11B N2B -0.2(6) . . . . ?
C9B C10B C11B C12B 176.7(4) . . . . ?
C16B N3B C12B C13B -2.5(6) . . . . ?
Ru1B N3B C12B C13B -177.4(3) . . . . ?
C16B N3B C12B C11B 174.9(4) . . . . ?
Ru1B N3B C12B C11B 0.0(4) . . . . ?
N2B C11B C12B C13B 174.5(4) . . . . ?
C10B C11B C12B C13B -2.6(7) . . . . ?
N2B C11B C12B N3B -2.9(5) . . . . ?
C10B C11B C12B N3B -180.0(4) . . . . ?
N3B C12B C13B C14B 0.3(7) . . . . ?
C11B C12B C13B C14B -177.0(4) . . . . ?
C12B C13B C14B C15B 2.0(7) . . . . ?
C13B C14B C15B C16B -1.9(7) . . . . ?
C12B N3B C16B C15B 2.6(6) . . . . ?
Ru1B N3B C16B C15B 176.3(3) . . . . ?
C12B N3B C16B C17B -177.0(4) . . . . ?
Ru1B N3B C16B C17B -3.3(6) . . . . ?
C14B C15B C16B N3B -0.5(7) . . . . ?
C14B C15B C16B C17B 179.2(4) . . . . ?
N3B C16B C17B O4B -65.2(5) . . . . ?
C15B C16B C17B O4B 115.2(5) . . . . ?
N3B C16B C17B O3B 118.3(4) . . . . ?
C15B C16B C17B O3B -61.3(5) . . . . ?
C22B N4B C18B C19B -0.1(6) . . . . ?
Ru1B N4B C18B C19B -178.0(3) . . . . ?
N4B C18B C19B C20B -0.4(6) . . . . ?
N4B C18B C19B C23B -179.8(4) . . . . ?
C18B C19B C20B C21B -0.1(6) . . . . ?
C23B C19B C20B C21B 179.2(4) . . . . ?
C19B C20B C21B C22B 1.1(6) . . . . ?
C19B C20B C21B C30B -178.7(3) . . . . ?
C18B N4B C22B C21B 1.2(6) . . . . ?
Ru1B N4B C22B C21B 179.0(3) . . . . ?
C20B C21B C22B N4B -1.7(6) . . . . ?
C30B C21B C22B N4B 178.1(4) . . . . ?
C18B C19B C23B C24B 39.8(6) . . . . ?
C20B C19B C23B C24B -139.5(4) . . . . ?
C18B C19B C23B C28B -139.2(4) . . . . ?
C20B C19B C23B C28B 41.5(6) . . . . ?
C28B C23B C24B C25B 1.2(7) . . . . ?
C19B C23B C24B C25B -177.8(4) . . . . ?
C23B C24B C25B C26B -1.1(7) . . . . ?
C24B C25B C26B C27B -0.1(7) . . . . ?
C24B C25B C26B C29B -179.6(4) . . . . ?
C25B C26B C27B C28B 1.1(7) . . . . ?
C29B C26B C27B C28B -179.4(4) . . . . ?
C26B C27B C28B C23B -0.9(7) . . . . ?
C24B C23B C28B C27B -0.2(7) . . . . ?
C19B C23B C28B C27B 178.8(4) . . . . ?
C27B C26B C29B O8B -6.2(7) . . . . ?
C25B C26B C29B O8B 173.3(5) . . . . ?
C27B C26B C29B O7B 175.4(4) . . . . ?
C25B C26B C29B O7B -5.1(6) . . . . ?
C22B C21B C30B C31B 140.5(4) . . . . ?
C20B C21B C30B C31B -39.7(5) . . . . ?
C22B C21B C30B C35B -40.4(5) . . . . ?
C20B C21B C30B C35B 139.4(4) . . . . ?
C35B C30B C31B C32B 1.3(6) . . . . ?
C21B C30B C31B C32B -179.6(4) . . . . ?
C30B C31B C32B C33B -1.1(6) . . . . ?
C31B C32B C33B C34B -0.6(6) . . . . ?
C31B C32B C33B C36B 177.0(4) . . . . ?
C32B C33B C34B C35B 2.0(6) . . . . ?
C36B C33B C34B C35B -175.6(4) . . . . ?
C33B C34B C35B C30B -1.8(6) . . . . ?
C31B C30B C35B C34B 0.1(6) . . . . ?
C21B C30B C35B C34B -179.0(3) . . . . ?
C34B C33B C36B O5B -9.8(7) . . . . ?
C32B C33B C36B O5B 172.6(4) . . . . ?
C34B C33B C36B O6B 168.2(4) . . . . ?
C32B C33B C36B O6B -9.3(6) . . . . ?
C41B N5B C37B C38B 0.0 . . . . ?
Ru1B N5B C37B C38B 179.8(4) . . . . ?
N5B C37B C38B C39B 0.0 . . . . ?
N5B C37B C38B C42B 176.5(5) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C42B C38B C39B C40B -176.2(5) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C38B C39B C40B C49B -174.9(4) . . . . ?
C39B C40B C41B N5B 0.0 . . . . ?
C49B C40B C41B N5B 175.1(4) . . . . ?
C37B N5B C41B C40B 0.0 . . . . ?
Ru1B N5B C41B C40B -179.7(4) . . . . ?
C37B C38B C42B C43B -37.0(5) . . . . ?
C39B C38B C42B C43B 139.3(3) . . . . ?
C37B C38B C42B C47B 136.5(3) . . . . ?
C39B C38B C42B C47B -47.2(6) . . . . ?
C47B C42B C43B C44B 0.0 . . . . ?
C38B C42B C43B C44B 173.4(5) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C43B C44B C45B C48B -176.9(6) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C48B C45B C46B C47B 176.8(6) . . . . ?
C45B C46B C47B C42B 0.0 . . . . ?
C43B C42B C47B C46B 0.0 . . . . ?
C38B C42B C47B C46B -173.6(5) . . . . ?
C46B C45B C48B O10B -166.4(7) . . . . ?
C44B C45B C48B O10B 10.4(11) . . . . ?
C46B C45B C48B O9B 9.9(10) . . . . ?
C44B C45B C48B O9B -173.3(6) . . . . ?
C41B C40B C49B C50B -142.7(3) . . . . ?
C39B C40B C49B C50B 32.4(4) . . . . ?
C41B C40B C49B C54B 36.6(4) . . . . ?
C39B C40B C49B C54B -148.3(3) . . . . ?
C54B C49B C50B C51B 0.0 . . . . ?
C40B C49B C50B C51B 179.3(4) . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C50B C51B C52B C55B -179.2(5) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C55B C52B C53B C54B 179.2(5) . . . . ?
C52B C53B C54B C49B 0.0 . . . . ?
C50B C49B C54B C53B 0.0 . . . . ?
C40B C49B C54B C53B -179.3(4) . . . . ?
C53B C52B C55B O11B -172.0(6) . . . . ?
C51B C52B C55B O11B 7.2(9) . . . . ?
C53B C52B C55B O12B 5.8(8) . . . . ?
C51B C52B C55B O12B -175.0(5) . . . . ?
C41" N5B" C37" C38" 5(5) . . . . ?
Ru1B N5B" C37" C38" 172(3) . . . . ?
N5B" C37" C38" C39" -11(4) . . . . ?
N5B" C37" C38" C42" -160(3) . . . . ?
C37" C38" C39" C40" 17(4) . . . . ?
C42" C38" C39" C40" 165(3) . . . . ?
C38" C39" C40" C41" -18(5) . . . . ?
C38" C39" C40" C49" 167(3) . . . . ?
C37" N5B" C41" C40" -6(5) . . . . ?
Ru1B N5B" C41" C40" -173(3) . . . . ?
C39" C40" C41" N5B" 13(5) . . . . ?
C49" C40" C41" N5B" -172(3) . . . . ?
C37" C38" C42" C43" -72(4) . . . . ?
C39" C38" C42" C43" 140(3) . . . . ?
C37" C38" C42" C47" 125(3) . . . . ?
C39" C38" C42" C47" -23(4) . . . . ?
C47" C42" C43" C44" -10(5) . . . . ?
C38" C42" C43" C44" -173(3) . . . . ?
C42" C43" C44" C45" 5(6) . . . . ?
C43" C44" C45" C46" 7(6) . . . . ?
C43" C44" C45" C48" -169(3) . . . . ?
C44" C45" C46" C47" -14(6) . . . . ?
C48" C45" C46" C47" 162(3) . . . . ?
C45" C46" C47" C42" 9(5) . . . . ?
C43" C42" C47" C46" 3(5) . . . . ?
C38" C42" C47" C46" 166(3) . . . . ?
C44" C45" C48" O10" 41(5) . . . . ?
C46" C45" C48" O10" -135(4) . . . . ?
C44" C45" C48" O9B" -151(4) . . . . ?
C46" C45" C48" O9B" 33(5) . . . . ?
C41" C40" C49" C54" 36(4) . . . . ?
C39" C40" C49" C54" -149(3) . . . . ?
C41" C40" C49" C50" -143(3) . . . . ?
C39" C40" C49" C50" 32(4) . . . . ?
C54" C49" C50" C51" 5(5) . . . . ?
C40" C49" C50" C51" -177(3) . . . . ?
C49" C50" C51" C52" -4(5) . . . . ?
C50" C51" C52" C53" 2(5) . . . . ?
C50" C51" C52" C55" -176(3) . . . . ?
C51" C52" C53" C54" 0(5) . . . . ?
C55" C52" C53" C54" 178(3) . . . . ?
C50" C49" C54" C53" -2(5) . . . . ?
C40" C49" C54" C53" 179(3) . . . . ?
C52" C53" C54" C49" 0(5) . . . . ?
C53" C52" C55" O11" 175(3) . . . . ?
C51" C52" C55" O11" -7(5) . . . . ?
C53" C52" C55" O12" -5(5) . . . . ?
C51" C52" C55" O12" 173(3) . . . . ?

_refine_diff_density_max         1.828
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.079



