# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_p-1_rev
_database_code_depnum_ccdc_archive 'CCDC 1443147'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H85 Cl5 N6 O2 Ru3'
_chemical_formula_weight         1679.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1211 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0030 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.4671 0.8177 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.432(2)
_cell_length_b                   14.840(3)
_cell_length_c                   24.623(5)
_cell_angle_alpha                80.08(3)
_cell_angle_beta                 82.83(3)
_cell_angle_gamma                80.63(3)
_cell_volume                     3686.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18653
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron-PAL
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37272
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         32.714
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.678
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.678
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.678
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             19266
_reflns_number_gt                13087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# Validation Reply Form
_vrf_PLAT029                     
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.935
RESPONSE: Although measured diffraction theta is low, observed 
reflection / parameter is 14.8 and the structure has been refined 
wit good precisions on bond distances and angles.
;

_computing_data_collection       'ADSC Quantum software'
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Materials Studio'
_computing_publication_material  'Materials Studio'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1321P)²+3.4611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2015/1 (Sheldrick 2015'
_refine_ls_extinction_coef       0.0241(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19266
_refine_ls_number_parameters     1299
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2207
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
RU1 Ru 0.0751(3) 0.9701(3) 0.31123(18) 0.0408(5) Uani 0.437 1 d . . P . .
RU1A Ru 0.0828(3) 0.9510(2) 0.31896(15) 0.0570(8) Uani 0.563 1 d . . P . .
CL1 Cl 0.33930(10) 0.57568(10) 0.34929(5) 0.0602(3) Uani 1 1 d . . . . .
C1 C 0.0395(6) 0.9353(4) 0.2321(2) 0.0635(12) Uani 1 1 d . . . . .
C2 C 0.1446(6) 0.9838(4) 0.2255(2) 0.0682(13) Uani 1 1 d . . . . .
H2 H 0.1457 1.0385 0.1990 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2503(5) 0.9521(4) 0.2581(3) 0.0747(16) Uani 1 1 d . . . . .
H3 H 0.3196 0.9879 0.2539 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2569(5) 0.8690(4) 0.2967(3) 0.0729(16) Uani 1 1 d . . . . .
C5 C 0.1511(5) 0.8162(4) 0.3004(2) 0.0645(12) Uani 1 1 d . . . . .
H5 H 0.1535 0.7588 0.3245 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0473(5) 0.8470(3) 0.2699(2) 0.0597(11) Uani 1 1 d . . . . .
H6 H -0.0210 0.8106 0.2731 0.072 Uiso 1 1 calc R U . . .
C7 C -0.0841(6) 0.9667(4) 0.2021(2) 0.0684(13) Uani 1 1 d . . . . .
H7 H -0.1599 0.9573 0.2306 0.082 Uiso 1 1 calc R U . A 1
C8A C -0.0903(13) 0.9078(12) 0.1593(6) 0.071(3) Uani 0.654 1 d . . P B 1
H8A1 H -0.1715 0.9283 0.1417 0.106 Uiso 0.654 1 calc R U P B 1
H8A2 H -0.0879 0.8432 0.1769 0.106 Uiso 0.654 1 calc R U P B 1
H8A3 H -0.0155 0.9134 0.1312 0.106 Uiso 0.654 1 calc R U P B 1
C8B C -0.048(6) 0.909(3) 0.1488(15) 0.20(3) Uani 0.346 1 d . . P B 2
H8B1 H -0.0992 0.9396 0.1185 0.307 Uiso 0.346 1 calc R U P B 2
H8B2 H -0.0678 0.8455 0.1604 0.307 Uiso 0.346 1 calc R U P B 2
H8B3 H 0.0456 0.9066 0.1362 0.307 Uiso 0.346 1 calc R U P B 2
C9 C -0.1008(7) 1.0690(4) 0.1782(2) 0.0777(16) Uani 1 1 d . . . . .
H9A H -0.1095 1.1057 0.2082 0.117 Uiso 1 1 calc R U . . .
H9B H -0.1794 1.0848 0.1584 0.117 Uiso 1 1 calc R U . . .
H9C H -0.0244 1.0824 0.1524 0.117 Uiso 1 1 calc R U . . .
C10 C 0.3645(6) 0.8369(5) 0.3341(4) 0.096(2) Uani 1 1 d . . . . .
H10A H 0.4280 0.7892 0.3187 0.144 Uiso 1 1 calc R U . . .
H10B H 0.3274 0.8112 0.3710 0.144 Uiso 1 1 calc R U . . .
H10C H 0.4081 0.8894 0.3370 0.144 Uiso 1 1 calc R U . . .
N1 N 0.1013(4) 0.9461(3) 0.3971(2) 0.0435(9) Uani 0.7446 1 d . . P C -1
N2 N 0.1598(4) 0.9874(3) 0.47165(19) 0.0437(9) Uani 0.7446 1 d . . P C -1
C11 C 0.1421(3) 1.0113(3) 0.41784(17) 0.0436(8) Uani 0.7446 1 d . . P C -1
C12 C 0.0880(6) 0.8754(4) 0.4401(3) 0.0473(12) Uani 0.7446 1 d . . P C -1
C13 C 0.1276(7) 0.8985(5) 0.4874(3) 0.0469(14) Uani 0.7446 1 d . . P C -1
C14 C 0.1238(5) 0.8408(5) 0.5381(3) 0.0555(14) Uani 0.7446 1 d . . P C -1
H14 H 0.1493 0.8575 0.5703 0.067 Uiso 0.7446 1 calc R U P C -1
C15 C 0.0807(7) 0.7575(5) 0.5389(3) 0.0586(16) Uani 0.7446 1 d . . P C -1
H15 H 0.0791 0.7148 0.5724 0.070 Uiso 0.7446 1 calc R U P C -1
C16 C 0.0408(11) 0.7346(6) 0.4940(4) 0.063(2) Uani 0.7446 1 d . . P C -1
H16 H 0.0095 0.6770 0.4976 0.075 Uiso 0.7446 1 calc R U P C -1
C17 C 0.0426(7) 0.7901(5) 0.4427(4) 0.0526(16) Uani 0.7446 1 d . . P C -1
H17 H 0.0151 0.7720 0.4113 0.063 Uiso 0.7446 1 calc R U P C -1
C18 C 0.1616(6) 1.0974(5) 0.3770(3) 0.0468(13) Uani 0.7446 1 d . . P C -1
C19 C 0.2069(10) 1.1750(6) 0.3889(4) 0.0491(19) Uani 0.7446 1 d . . P C -1
H19 H 0.2324 1.1757 0.4245 0.059 Uiso 0.7446 1 calc R U P C -1
C20 C 0.2138(6) 1.2515(5) 0.3470(3) 0.0502(13) Uani 0.7446 1 d . . P C -1
H20 H 0.2444 1.3050 0.3537 0.060 Uiso 0.7446 1 calc R U P C -1
C21 C 0.1755(14) 1.2480(8) 0.2958(4) 0.055(2) Uani 0.7446 1 d . . P C -1
H21 H 0.1800 1.2998 0.2674 0.066 Uiso 0.7446 1 calc R U P C -1
C22 C 0.1311(8) 1.1716(5) 0.2852(3) 0.0551(16) Uani 0.7446 1 d . . P C -1
H22 H 0.1025 1.1728 0.2499 0.066 Uiso 0.7446 1 calc R U P C -1
C23 C 0.1264(5) 1.0908(4) 0.3249(3) 0.0485(12) Uani 0.7446 1 d . . P C -1
C24 C 0.2155(4) 1.0412(4) 0.5056(2) 0.0589(11) Uani 0.7446 1 d . . P C -1
H24A H 0.1795 1.0269 0.5447 0.071 Uiso 0.7446 1 calc R U P C -1
H24B H 0.1895 1.1080 0.4929 0.071 Uiso 0.7446 1 calc R U P C -1
N2A N 0.1779(10) 1.0752(9) 0.4433(5) 0.039(2) Uani 0.2554 1 d . . P C -2
N1A N 0.1221(10) 1.0351(9) 0.3668(5) 0.040(2) Uani 0.2554 1 d . . P C -2
C11A C 0.1421(3) 1.0113(3) 0.41784(17) 0.0436(8) Uani 0.2554 1 d . . P C -2
C12A C 0.1530(17) 1.1266(14) 0.3533(8) 0.040(3) Uani 0.2554 1 d . . P C -2
C13A C 0.187(2) 1.1500(17) 0.4007(9) 0.038(3) Uani 0.2554 1 d . . P C -2
C14A C 0.2285(13) 1.2351(12) 0.4010(7) 0.042(3) Uani 0.2554 1 d . . P C -2
H14A H 0.2546 1.2504 0.4334 0.050 Uiso 0.2554 1 calc R U P C -2
C15A C 0.2295(17) 1.2964(14) 0.3507(8) 0.044(3) Uani 0.2554 1 d . . P C -2
H15A H 0.2568 1.3551 0.3483 0.053 Uiso 0.2554 1 calc R U P C -2
C16A C 0.191(4) 1.271(2) 0.3056(14) 0.050(5) Uani 0.2554 1 d . . P C -2
H16A H 0.1874 1.3152 0.2729 0.060 Uiso 0.2554 1 calc R U P C -2
C17A C 0.158(2) 1.1883(16) 0.3032(9) 0.046(4) Uani 0.2554 1 d . . P C -2
H17A H 0.1392 1.1724 0.2696 0.055 Uiso 0.2554 1 calc R U P C -2
C18A C 0.1092(12) 0.9167(7) 0.4442(6) 0.046(3) Uani 0.2554 1 d G . P C -2
C19A C 0.1133(15) 0.8725(10) 0.4987(5) 0.051(5) Uani 0.2554 1 d G . P C -2
H19A H 0.1417 0.9019 0.5254 0.061 Uiso 0.2554 1 calc R U P C -2
C20A C 0.0757(16) 0.7853(10) 0.5140(5) 0.051(4) Uani 0.2554 1 d G . P C -2
H20A H 0.0784 0.7551 0.5512 0.061 Uiso 0.2554 1 calc R U P C -2
C21A C 0.0340(19) 0.7422(8) 0.4749(6) 0.048(5) Uani 0.2554 1 d G . P C -2
H21A H 0.0083 0.6826 0.4854 0.057 Uiso 0.2554 1 calc R U P C -2
C22A C 0.0299(17) 0.7864(9) 0.4204(6) 0.048(4) Uani 0.2554 1 d G . P C -2
H22A H 0.0014 0.7570 0.3937 0.057 Uiso 0.2554 1 calc R U P C -2
C23A C 0.0675(11) 0.8736(9) 0.4051(5) 0.048(3) Uani 0.2554 1 d G . P C -2
C24A C 0.2155(4) 1.0412(4) 0.5056(2) 0.0589(11) Uani 0.2554 1 d . . P C -2
H24C H 0.1835 1.0903 0.5287 0.071 Uiso 0.2554 1 calc R U P C -2
H24D H 0.1761 0.9852 0.5223 0.071 Uiso 0.2554 1 calc R U P C -2
RU2 Ru 0.54548(5) 0.51285(4) 0.30312(2) 0.04278(15) Uani 0.7486 1 d . . P . .
RU2A Ru 0.53493(14) 0.47228(12) 0.31807(6) 0.0374(3) Uani 0.2514 1 d . . P D .
CL2 Cl -0.14832(10) 1.01752(9) 0.33922(5) 0.0584(3) Uani 1 1 d . . . . .
C25 C 0.3640(3) 1.0200(3) 0.50187(17) 0.0424(8) Uani 1 1 d . . . . .
C26 C 0.4261(3) 1.0246(3) 0.54718(16) 0.0414(8) Uani 1 1 d . . . . .
H26 H 0.3763 1.0417 0.5798 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5620(3) 1.0043(3) 0.54557(17) 0.0430(8) Uani 1 1 d . . . . .
H27 H 0.6040 1.0072 0.5772 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4685(5) 0.5306(4) 0.2234(2) 0.0661(12) Uani 1 1 d . . . . .
C29 C 0.5971(6) 0.5455(4) 0.2173(2) 0.0737(14) Uani 1 1 d . . . . .
H29 H 0.6205 0.6016 0.1966 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6958(5) 0.4771(5) 0.2420(3) 0.0743(14) Uani 1 1 d . . . . .
H30 H 0.7830 0.4897 0.2391 0.089 Uiso 1 1 calc R U . . .
C31 C 0.6641(5) 0.3918(4) 0.2702(2) 0.0684(13) Uani 1 1 d . . . . .
C32 C 0.5327(5) 0.3751(4) 0.2718(2) 0.0612(11) Uani 1 1 d . . . . .
H32 H 0.5101 0.3161 0.2877 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4387(5) 0.4434(4) 0.2506(2) 0.0614(11) Uani 1 1 d . . . . .
H33 H 0.3509 0.4317 0.2543 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3620(7) 0.6064(5) 0.2009(3) 0.0857(17) Uani 1 1 d . . . . .
H34 H 0.2768 0.5913 0.2209 0.103 Uiso 1 1 calc R U . . .
C35 C 0.3764(18) 0.7005(10) 0.2112(7) 0.107(4) Uani 0.5 1 d . . P . .
H35A H 0.3640 0.7023 0.2511 0.160 Uiso 0.5 1 calc R U P . .
H35B H 0.3107 0.7466 0.1928 0.160 Uiso 0.5 1 calc R U P . .
H35C H 0.4639 0.7144 0.1964 0.160 Uiso 0.5 1 calc R U P . .
C36 C 0.354(3) 0.6088(14) 0.1444(7) 0.175(12) Uani 0.5 1 d . . P . .
H36A H 0.4414 0.6043 0.1247 0.263 Uiso 0.5 1 calc R U P . .
H36B H 0.3016 0.6671 0.1296 0.263 Uiso 0.5 1 calc R U P . .
H36C H 0.3116 0.5568 0.1392 0.263 Uiso 0.5 1 calc R U P . .
C37 C 0.7671(7) 0.3176(6) 0.2967(3) 0.099(2) Uani 1 1 d . . . . .
H37A H 0.8375 0.3470 0.3060 0.148 Uiso 1 1 calc R U . . .
H37B H 0.8030 0.2748 0.2705 0.148 Uiso 1 1 calc R U . . .
H37C H 0.7271 0.2835 0.3304 0.148 Uiso 1 1 calc R U . . .
N3 N 0.5941(4) 0.4669(3) 0.38363(18) 0.0419(9) Uani 0.7283 1 d . . P D -1
N4 N 0.6601(4) 0.4891(3) 0.46192(18) 0.0391(9) Uani 0.7283 1 d . . P D -1
C38 C 0.6417(3) 0.5216(3) 0.40980(16) 0.0420(8) Uani 0.7283 1 d . . P D -1
C39 C 0.5769(6) 0.3905(4) 0.4222(3) 0.0410(11) Uani 0.7283 1 d . . P D -1
C40 C 0.6199(7) 0.4027(5) 0.4720(3) 0.0396(12) Uani 0.7283 1 d . . P D -1
C41 C 0.6110(5) 0.3385(4) 0.5197(3) 0.0423(11) Uani 0.7283 1 d . . P D -1
H41 H 0.6389 0.3477 0.5534 0.051 Uiso 0.7283 1 calc R U P D -1
C42 C 0.5591(10) 0.2600(5) 0.5157(3) 0.0458(14) Uani 0.7283 1 d . . P D -1
H42 H 0.5515 0.2141 0.5475 0.055 Uiso 0.7283 1 calc R U P D -1
C43 C 0.5182(10) 0.2462(6) 0.4670(4) 0.049(2) Uani 0.7283 1 d . . P D -1
H43 H 0.4853 0.1905 0.4661 0.058 Uiso 0.7283 1 calc R U P D -1
C44 C 0.5235(8) 0.3109(5) 0.4196(3) 0.0453(15) Uani 0.7283 1 d . . P D -1
H44 H 0.4923 0.3019 0.3866 0.054 Uiso 0.7283 1 calc R U P D -1
C45 C 0.6670(8) 0.6129(5) 0.3747(3) 0.0419(13) Uani 0.7283 1 d . . P D -1
C46 C 0.7227(6) 0.6821(5) 0.3909(3) 0.0438(12) Uani 0.7283 1 d . . P D -1
H46 H 0.7488 0.6738 0.4272 0.053 Uiso 0.7283 1 calc R U P D -1
C47 C 0.7408(7) 0.7627(5) 0.3550(3) 0.0498(15) Uani 0.7283 1 d . . P D -1
H47 H 0.7775 0.8102 0.3663 0.060 Uiso 0.7283 1 calc R U P D -1
C48 C 0.7038(10) 0.7720(6) 0.3025(4) 0.0519(18) Uani 0.7283 1 d . . P D -1
H48 H 0.7166 0.8264 0.2771 0.062 Uiso 0.7283 1 calc R U P D -1
C49 C 0.6482(7) 0.7040(5) 0.2855(3) 0.0492(15) Uani 0.7283 1 d . . P D -1
H49 H 0.6237 0.7135 0.2489 0.059 Uiso 0.7283 1 calc R U P D -1
C50 C 0.6273(5) 0.6224(4) 0.3205(2) 0.0431(11) Uani 0.7283 1 d . . P D -1
C51 C 0.7162(4) 0.5339(4) 0.50249(18) 0.0530(10) Uani 0.7283 1 d . . P D -1
H51A H 0.6793 0.5110 0.5404 0.064 Uiso 0.7283 1 calc R U P D -1
H51B H 0.6879 0.6015 0.4951 0.064 Uiso 0.7283 1 calc R U P D -1
N3A N 0.6244(9) 0.5478(8) 0.3633(5) 0.0359(19) Uani 0.2717 1 d . . P D -2
N4A N 0.6859(9) 0.5709(7) 0.4416(5) 0.0347(18) Uani 0.2717 1 d . . P D -2
C38A C 0.6417(3) 0.5216(3) 0.40980(16) 0.0420(8) Uani 0.2717 1 d . . P D -2
C39A C 0.6629(14) 0.6334(8) 0.3545(5) 0.040(3) Uani 0.2717 1 d G . P D -2
C40A C 0.7020(12) 0.6472(8) 0.4040(4) 0.046(3) Uani 0.2717 1 d G . P D -2
C41A C 0.7495(10) 0.7283(8) 0.4069(5) 0.052(3) Uani 0.2717 1 d G . P D -2
H41A H 0.7762 0.7378 0.4407 0.063 Uiso 0.2717 1 calc R U P D -2
C42A C 0.7578(16) 0.7957(8) 0.3603(6) 0.062(5) Uani 0.2717 1 d G . P D -2
H42A H 0.7902 0.8511 0.3623 0.074 Uiso 0.2717 1 calc R U P D -2
C43A C 0.7186(19) 0.7819(10) 0.3108(6) 0.069(7) Uani 0.2717 1 d G . P D -2
H43A H 0.7243 0.8279 0.2789 0.083 Uiso 0.2717 1 calc R U P D -2
C44A C 0.6712(16) 0.7008(11) 0.3079(5) 0.050(4) Uani 0.2717 1 d G . P D -2
H44A H 0.6444 0.6913 0.2741 0.060 Uiso 0.2717 1 calc R U P D -2
C45A C 0.5963(11) 0.4210(7) 0.4349(6) 0.038(3) Uani 0.2717 1 d G . P D -2
C46A C 0.6089(14) 0.3680(11) 0.4868(5) 0.046(4) Uani 0.2717 1 d G . P D -2
H46A H 0.6466 0.3905 0.5141 0.055 Uiso 0.2717 1 calc R U P D -2
C47A C 0.566(2) 0.2821(11) 0.4989(6) 0.051(5) Uani 0.2717 1 d G . P D -2
H47A H 0.5751 0.2458 0.5343 0.061 Uiso 0.2717 1 calc R U P D -2
C48A C 0.511(2) 0.2491(10) 0.4590(7) 0.057(8) Uani 0.2717 1 d G . P D -2
H48A H 0.4823 0.1904 0.4672 0.068 Uiso 0.2717 1 calc R U P D -2
C49A C 0.4987(19) 0.3022(10) 0.4071(6) 0.047(5) Uani 0.2717 1 d G . P D -2
H49A H 0.4610 0.2797 0.3798 0.056 Uiso 0.2717 1 calc R U P D -2
C50A C 0.5411(11) 0.3881(8) 0.3951(4) 0.042(3) Uani 0.2717 1 d G . P D -2
C51A C 0.7162(4) 0.5339(4) 0.50249(18) 0.0530(10) Uani 0.2717 1 d . . P D -2
H51C H 0.6795 0.5802 0.5269 0.064 Uiso 0.2717 1 calc R U P D -2
H51D H 0.6788 0.4761 0.5166 0.064 Uiso 0.2717 1 calc R U P D -2
C52 C 0.8641(3) 0.5161(3) 0.50033(16) 0.0413(8) Uani 1 1 d . . . . .
C53 C 0.9206(4) 0.5124(3) 0.54815(16) 0.0425(8) Uani 1 1 d . . . . .
H53 H 0.8669 0.5211 0.5815 0.051 Uiso 1 1 calc R U . . .
C54 C 0.9441(4) 0.5041(3) 0.45149(16) 0.0427(8) Uani 1 1 d . . . . .
H54 H 0.9062 0.5072 0.4180 0.051 Uiso 1 1 calc R U . . .
RU3 Ru 0.4530(2) 0.2496(2) 0.08966(9) 0.0472(5) Uani 0.2224 1 d . . P E .
RU3A Ru 0.43073(7) 0.28033(6) 0.07119(3) 0.0538(2) Uani 0.7776 1 d . . P E .
CL3 Cl 0.63064(12) 0.24229(12) 0.01422(6) 0.0800(4) Uani 1 1 d . . . . .
C55 C 0.2724(5) 0.3476(4) 0.1203(2) 0.0614(11) Uani 1 1 d . . . . .
C56 C 0.3341(4) 0.2765(4) 0.1565(2) 0.0615(11) Uani 1 1 d . . . . .
H56 H 0.2853 0.2304 0.1764 0.074 Uiso 1 1 calc R U . . .
C57 C 0.4700(5) 0.2699(4) 0.1649(2) 0.0660(13) Uani 1 1 d . . . . .
H57 H 0.5075 0.2237 0.1924 0.079 Uiso 1 1 calc R U . . .
C58 C 0.5452(5) 0.3318(4) 0.1323(2) 0.0680(13) Uani 1 1 d . . . . .
C59 C 0.4833(5) 0.4037(5) 0.0935(2) 0.0722(14) Uani 1 1 d . . . . .
H59 H 0.5346 0.4455 0.0705 0.087 Uiso 1 1 calc R U . . .
C60 C 0.3492(6) 0.4142(4) 0.0886(2) 0.0705(13) Uani 1 1 d . . . . .
H60 H 0.3093 0.4651 0.0644 0.085 Uiso 1 1 calc R U . . .
C61 C 0.1274(5) 0.3593(4) 0.1119(2) 0.0678(13) Uani 1 1 d . . . . .
H61 H 0.1171 0.3903 0.0729 0.081 Uiso 1 1 calc R U . . .
C62 C 0.0751(5) 0.2673(5) 0.1195(3) 0.0781(16) Uani 1 1 d . . . . .
H62A H 0.1378 0.2231 0.1007 0.117 Uiso 1 1 calc R U . . .
H62B H -0.0085 0.2766 0.1035 0.117 Uiso 1 1 calc R U . . .
H62C H 0.0623 0.2430 0.1591 0.117 Uiso 1 1 calc R U . . .
C63 C 0.0476(6) 0.4202(5) 0.1497(3) 0.0802(16) Uani 1 1 d . . . . .
H63A H 0.0557 0.3914 0.1883 0.120 Uiso 1 1 calc R U . . .
H63B H -0.0442 0.4290 0.1424 0.120 Uiso 1 1 calc R U . . .
H63C H 0.0789 0.4803 0.1433 0.120 Uiso 1 1 calc R U . . .
C64 C 0.6894(5) 0.3233(5) 0.1346(3) 0.088(2) Uani 1 1 d . . . . .
H64A H 0.7206 0.2634 0.1560 0.132 Uiso 1 1 calc R U . . .
H64B H 0.7084 0.3731 0.1525 0.132 Uiso 1 1 calc R U . . .
H64C H 0.7337 0.3279 0.0970 0.132 Uiso 1 1 calc R U . . .
N5 N 0.3987(4) 0.1476(4) 0.06717(18) 0.0462(10) Uani 0.7371 1 d . . P E -1
N6 N 0.3352(4) 0.0465(4) 0.02539(19) 0.0504(11) Uani 0.7371 1 d . . P E -1
C65 C 0.3432(3) 0.1351(3) 0.02412(16) 0.0470(8) Uani 0.7371 1 d . . P E -1
C66 C 0.4336(6) 0.0639(5) 0.0973(3) 0.0506(13) Uani 0.7371 1 d . . P E -1
C67 C 0.3939(9) -0.0042(7) 0.0716(4) 0.0534(18) Uani 0.7371 1 d . . P E -1
C68 C 0.4187(8) -0.0965(6) 0.0920(3) 0.0647(17) Uani 0.7371 1 d . . P E -1
H68 H 0.3909 -0.1413 0.0745 0.078 Uiso 0.7371 1 calc R U P E -1
C69 C 0.4840(9) -0.1225(7) 0.1378(4) 0.073(2) Uani 0.7371 1 d . . P E -1
H69 H 0.5012 -0.1863 0.1525 0.087 Uiso 0.7371 1 calc R U P E -1
C70 C 0.5257(14) -0.0589(8) 0.1632(4) 0.071(2) Uani 0.7371 1 d . . P E -1
H70 H 0.5723 -0.0802 0.1948 0.085 Uiso 0.7371 1 calc R U P E -1
C71 C 0.5018(12) 0.0369(8) 0.1441(4) 0.058(2) Uani 0.7371 1 d . . P E -1
H71 H 0.5305 0.0806 0.1621 0.070 Uiso 0.7371 1 calc R U P E -1
C72 C 0.3010(5) 0.2186(5) -0.0143(2) 0.0507(13) Uani 0.7371 1 d . . P E -1
C73 C 0.2365(9) 0.2227(6) -0.0621(4) 0.060(2) Uani 0.7371 1 d . . P E -1
H73 H 0.2110 0.1685 -0.0705 0.072 Uiso 0.7371 1 calc R U P E -1
C74 C 0.2105(10) 0.3075(7) -0.0970(4) 0.071(2) Uani 0.7371 1 d . . P E -1
H74 H 0.1683 0.3111 -0.1295 0.085 Uiso 0.7371 1 calc R U P E -1
C75 C 0.2473(14) 0.3855(8) -0.0834(4) 0.069(3) Uani 0.7371 1 d . . P E -1
H75 H 0.2318 0.4431 -0.1071 0.083 Uiso 0.7371 1 calc R U P E -1
C76 C 0.3063(11) 0.3802(7) -0.0358(4) 0.059(2) Uani 0.7371 1 d . . P E -1
H76 H 0.3268 0.4356 -0.0268 0.071 Uiso 0.7371 1 calc R U P E -1
C77 C 0.3378(6) 0.2973(5) 0.0001(3) 0.0519(13) Uani 0.7371 1 d . . P E -1
C78 C 0.2836(6) 0.0005(6) -0.0142(3) 0.0475(14) Uani 0.7371 1 d . . P E -1
H78A H 0.3247 -0.0650 -0.0102 0.057 Uiso 0.7371 1 calc R U P E -1
H78B H 0.3100 0.0300 -0.0523 0.057 Uiso 0.7371 1 calc R U P E -1
N5A N 0.3538(13) 0.2261(11) 0.0242(6) 0.054(3) Uani 0.2629 1 d . . P E -2
N6A N 0.2944(12) 0.1253(10) -0.0210(6) 0.050(3) Uani 0.2629 1 d . . P E -2
C65A C 0.3432(3) 0.1351(3) 0.02412(16) 0.0470(8) Uani 0.2629 1 d . . P E -2
C66A C 0.3114(15) 0.2733(13) -0.0210(6) 0.052(3) Uani 0.2629 1 d G . P E -2
C67A C 0.2696(17) 0.2148(10) -0.0515(8) 0.053(4) Uani 0.2629 1 d G . P E -2
C68A C 0.2108(16) 0.2513(12) -0.0997(7) 0.066(5) Uani 0.2629 1 d G . P E -2
H68A H 0.1823 0.2113 -0.1205 0.079 Uiso 0.2629 1 calc R U P E -2
C69A C 0.194(2) 0.3462(13) -0.1175(8) 0.079(6) Uani 0.2629 1 d G . P E -2
H69A H 0.1536 0.3711 -0.1505 0.095 Uiso 0.2629 1 calc R U P E -2
C70A C 0.236(3) 0.4046(10) -0.0871(11) 0.084(12) Uani 0.2629 1 d G . P E -2
H70A H 0.2239 0.4695 -0.0992 0.100 Uiso 0.2629 1 calc R U P E -2
C71A C 0.294(3) 0.3682(13) -0.0388(10) 0.079(11) Uani 0.2629 1 d G . P E -2
H71A H 0.3229 0.4081 -0.0180 0.095 Uiso 0.2629 1 calc R U P E -2
C72A C 0.3970(14) 0.0674(11) 0.0693(6) 0.052(3) Uani 0.2629 1 d G . P E -2
C73A C 0.389(2) -0.0267(12) 0.0786(9) 0.063(7) Uani 0.2629 1 d G . P E -2
H73A H 0.3480 -0.0526 0.0539 0.076 Uiso 0.2629 1 calc R U P E -2
C74A C 0.441(3) -0.0829(9) 0.1242(11) 0.084(7) Uani 0.2629 1 d G . P E -2
H74A H 0.4359 -0.1472 0.1305 0.101 Uiso 0.2629 1 calc R U P E -2
C75A C 0.501(3) -0.0450(15) 0.1604(9) 0.090(9) Uani 0.2629 1 d G . P E -2
H75A H 0.5371 -0.0834 0.1915 0.108 Uiso 0.2629 1 calc R U P E -2
C76A C 0.509(3) 0.0491(17) 0.1510(8) 0.069(7) Uani 0.2629 1 d G . P E -2
H76A H 0.5505 0.0750 0.1758 0.083 Uiso 0.2629 1 calc R U P E -2
C77A C 0.4572(16) 0.1053(10) 0.1055(6) 0.051(3) Uani 0.2629 1 d G . P E -2
C78A C 0.264(2) 0.0432(15) -0.0366(9) 0.053(4) Uani 0.2629 1 d . . P E -2
H78C H 0.3386 -0.0063 -0.0298 0.064 Uiso 0.2629 1 calc R U P E -2
H78D H 0.2570 0.0552 -0.0771 0.064 Uiso 0.2629 1 calc R U P E -2
C79 C 0.1343(4) 0.0038(4) -0.0070(2) 0.0613(12) Uani 1 1 d . . . . .
C80 C 0.0864(4) -0.0640(4) -0.0259(2) 0.0583(11) Uani 1 1 d . . . . .
H80 H 0.1444 -0.1079 -0.0444 0.070 Uiso 1 1 calc R U . . .
C81 C 0.0466(4) 0.0695(4) 0.0181(2) 0.0609(12) Uani 1 1 d . . . . .
H81 H 0.0782 0.1186 0.0301 0.073 Uiso 1 1 calc R U . . .
C1D C 0.0097(6) 1.5973(4) 0.2933(2) 0.0703(13) Uani 1 1 d . . . . .
H1DA H -0.0681 1.6232 0.3161 0.084 Uiso 1 1 calc R U . . .
H1DB H 0.0871 1.6187 0.3037 0.084 Uiso 1 1 calc R U . . .
CL1D Cl 0.02813(18) 1.47583(12) 0.30720(7) 0.0861(4) Uani 1 1 d . . . . .
CL2D Cl -0.0076(2) 1.63798(13) 0.22365(8) 0.0944(5) Uani 1 1 d . . . . .
C1M C -0.4793(5) 1.0944(4) 0.3045(2) 0.0718(14) Uani 1 1 d . . . . .
H1MA H -0.4599 1.1156 0.3377 0.108 Uiso 1 1 calc R U . . .
H1MB H -0.4886 1.0287 0.3131 0.108 Uiso 1 1 calc R U . . .
H1MC H -0.5607 1.1300 0.2919 0.108 Uiso 1 1 calc R U . . .
O1M O -0.3808(4) 1.1066(5) 0.2640(2) 0.119(2) Uani 1 1 d . . . . .
H1M H -0.3117 1.0740 0.2741 0.178 Uiso 1 1 calc R U . . .
C2M C 0.0965(7) 0.5902(6) 0.0047(3) 0.074(2) Uani 0.7657 1 d . . P F 3
H1M4 H 0.0673 0.5408 0.0332 0.111 Uiso 0.7657 1 calc R U P F 3
H1M5 H 0.0787 0.5801 -0.0317 0.111 Uiso 0.7657 1 calc R U P F 3
H1M6 H 0.0494 0.6501 0.0125 0.111 Uiso 0.7657 1 calc R U P F 3
O2M O 0.2284(8) 0.5895(5) 0.0052(3) 0.109(2) Uani 0.7657 1 d . . P F 3
H2M1 H 0.2425 0.6425 0.0080 0.164 Uiso 0.7657 1 calc R U P F 3
C3M C 0.0938(16) 0.6375(19) 0.0240(6) 0.059(6) Uani 0.2343 1 d . . P G 4
H3M1 H 0.0314 0.6809 0.0021 0.088 Uiso 0.2343 1 calc R U P G 4
H3M2 H 0.0614 0.5780 0.0348 0.088 Uiso 0.2343 1 calc R U P G 4
H3M3 H 0.1784 0.6289 0.0018 0.088 Uiso 0.2343 1 calc R U P G 4
O3M O 0.1140(8) 0.6862(7) 0.0891(3) 0.0297(19) Uani 0.2343 1 d . . P G 4
H1M7 H 0.0281 0.7015 0.1091 0.044 Uiso 0.0781 1 calc R U P G 4
H1M8 H 0.1558 0.7421 0.0784 0.044 Uiso 0.0781 1 calc R U P G 4
H1M9 H 0.1685 0.6399 0.1131 0.044 Uiso 0.0781 1 calc R U P G 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RU1 N1A 1.954(13) . ?
RU1 C23 2.042(7) . ?
RU1 N1 2.126(6) . ?
RU1 CL2 2.374(4) . ?
RU1 C23A 2.500(11) . ?
RU1A N1 1.944(6) . ?
RU1A N1A 1.976(13) . ?
RU1A C23 2.227(7) . ?
RU1A C23A 2.231(11) . ?
RU1A CL2 2.476(3) . ?
CL1 RU2 2.4268(14) . ?
CL1 RU2A 2.471(2) . ?
C1 C2 1.385(7) . ?
C1 C6 1.467(7) . ?
C1 C7 1.533(8) . ?
C2 C3 1.415(9) . ?
C3 C4 1.419(9) . ?
C4 C5 1.440(7) . ?
C4 C10 1.507(9) . ?
C5 C6 1.367(8) . ?
C7 C8A 1.494(14) . ?
C7 C9 1.521(8) . ?
C7 C8B 1.66(3) . ?
N1 C11 1.319(6) . ?
N1 C12 1.367(8) . ?
N2 C11 1.339(6) . ?
N2 C13 1.393(8) . ?
N2 C24 1.475(6) . ?
C11 C18 1.508(8) . ?
C12 C13 1.396(10) . ?
C12 C17 1.411(10) . ?
C13 C14 1.387(9) . ?
C14 C15 1.379(10) . ?
C15 C16 1.341(12) . ?
C16 C17 1.384(11) . ?
C18 C19 1.401(11) . ?
C18 C23 1.403(10) . ?
C19 C20 1.401(10) . ?
C20 C21 1.379(11) . ?
C21 C22 1.369(12) . ?
C22 C23 1.413(9) . ?
C24 C25 1.524(5) . ?
N2A C11A 1.345(13) . ?
N2A C13A 1.40(3) . ?
N2A C24A 1.606(13) . ?
N1A C11A 1.279(13) . ?
N1A C12A 1.42(2) . ?
C11A C18A 1.516(10) . ?
C12A C13A 1.37(3) . ?
C12A C17A 1.41(3) . ?
C13A C14A 1.40(2) . ?
C14A C15A 1.40(2) . ?
C15A C16A 1.36(3) . ?
C16A C17A 1.33(3) . ?
C18A C19A 1.3900 . ?
C18A C23A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C24A C25 1.524(5) . ?
RU2 RU2A 0.6672(14) . ?
RU2 N3A 1.962(11) . ?
RU2 N3 2.080(4) . ?
RU2 C50 2.083(5) . ?
RU2A N3 1.784(5) . ?
RU2A C50A 2.085(10) . ?
RU2A N3A 2.097(10) . ?
RU2A C50 2.580(5) . ?
C25 C26 1.375(5) . ?
C25 C27 1.385(5) 2_676 ?
C26 C27 1.398(5) . ?
C27 C25 1.385(5) 2_676 ?
C28 C29 1.380(8) . ?
C28 C33 1.414(8) . ?
C28 C34 1.529(9) . ?
C29 C30 1.436(9) . ?
C30 C31 1.405(9) . ?
C31 C32 1.426(8) . ?
C31 C37 1.527(9) . ?
C32 C33 1.373(8) . ?
C34 C36 1.400(15) . ?
C34 C35 1.496(17) . ?
N3 C38 1.308(6) . ?
N3 C39 1.368(7) . ?
N4 C38 1.317(6) . ?
N4 C40 1.386(7) . ?
N4 C51 1.511(6) . ?
C38 C45 1.520(8) . ?
C39 C44 1.399(8) . ?
C39 C40 1.407(9) . ?
C40 C41 1.383(9) . ?
C41 C42 1.385(9) . ?
C42 C43 1.380(11) . ?
C43 C44 1.378(10) . ?
C45 C46 1.396(9) . ?
C45 C50 1.422(9) . ?
C46 C47 1.383(9) . ?
C47 C48 1.373(11) . ?
C48 C49 1.386(10) . ?
C49 C50 1.392(8) . ?
C51 C52 1.518(5) . ?
N3A C38A 1.171(12) . ?
N3A C39A 1.368(14) . ?
N4A C38A 1.326(11) . ?
N4A C40A 1.352(15) . ?
N4A C51A 1.559(12) . ?
C38A C45A 1.634(10) . ?
C38A C39A 1.980(13) . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C49A C50A 1.3900 . ?
C51A C52 1.518(5) . ?
C52 C53 1.370(5) . ?
C52 C54 1.396(5) . ?
C53 C54 1.394(5) 2_766 ?
C54 C53 1.394(5) 2_766 ?
RU3 RU3A 0.624(2) . ?
RU3 N5 1.888(6) . ?
RU3 C77A 2.104(14) . ?
RU3 N5A 2.125(14) . ?
RU3 CL3 2.458(3) . ?
RU3 C77 2.580(7) . ?
RU3A N5A 1.842(14) . ?
RU3A C77 2.064(7) . ?
RU3A N5 2.071(5) . ?
RU3A CL3 2.4073(16) . ?
RU3A C77A 2.570(14) . ?
C55 C56 1.385(8) . ?
C55 C60 1.438(7) . ?
C55 C61 1.530(7) . ?
C56 C57 1.443(7) . ?
C57 C58 1.389(8) . ?
C58 C59 1.429(9) . ?
C58 C64 1.496(7) . ?
C59 C60 1.400(8) . ?
C61 C63 1.493(8) . ?
C61 C62 1.526(8) . ?
N5 C65 1.323(6) . ?
N5 C66 1.353(9) . ?
N6 C65 1.325(7) . ?
N6 C67 1.401(9) . ?
N6 C78 1.478(8) . ?
C65 C72 1.466(8) . ?
C66 C71 1.394(10) . ?
C66 C67 1.421(12) . ?
C67 C68 1.370(12) . ?
C68 C69 1.355(12) . ?
C69 C70 1.370(14) . ?
C70 C71 1.411(13) . ?
C72 C77 1.400(9) . ?
C72 C73 1.413(9) . ?
C73 C74 1.403(13) . ?
C74 C75 1.383(14) . ?
C75 C76 1.375(12) . ?
C76 C77 1.403(11) . ?
C78 C79 1.539(7) . ?
N5A C66A 1.30(2) . ?
N5A C65A 1.373(16) . ?
N6A C65A 1.317(13) . ?
N6A C67A 1.41(2) . ?
N6A C78A 1.43(2) . ?
C65A C72A 1.465(14) . ?
C66A C67A 1.3900 . ?
C66A C71A 1.3900 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C69A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C72A C73A 1.3900 . ?
C72A C77A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C75A C76A 1.3900 . ?
C76A C77A 1.3900 . ?
C78A C79 1.599(17) . ?
C79 C80 1.364(6) . ?
C79 C81 1.395(7) . ?
C80 C81 1.391(6) 2 ?
C81 C80 1.391(6) 2 ?
C1D CL2D 1.739(6) . ?
C1D CL1D 1.760(6) . ?
C1M O1M 1.350(7) . ?
C2Mc O2M 1.376(10) . ?
C3Md O3M 1.916(18) . ?

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
C23 RU1 N1 76.0(3) . . ?
N1A RU1 CL2 88.8(4) . . ?
C23 RU1 CL2 92.0(2) . . ?
N1 RU1 CL2 85.94(19) . . ?
N1A RU1 C23A 68.5(5) . . ?
CL2 RU1 C23A 82.9(3) . . ?
N1 RU1A C23 75.6(2) . . ?
N1A RU1A C23A 74.2(5) . . ?
N1 RU1A CL2 87.19(19) . . ?
N1A RU1A CL2 85.5(3) . . ?
C23 RU1A CL2 85.10(19) . . ?
C23A RU1A CL2 86.4(3) . . ?
RU2 CL1 RU2A 15.63(3) . . ?
C2 C1 C6 118.0(5) . . ?
C2 C1 C7 124.6(5) . . ?
C6 C1 C7 117.4(4) . . ?
C1 C2 C3 120.1(5) . . ?
C4 C3 C2 122.6(5) . . ?
C3 C4 C5 116.6(5) . . ?
C3 C4 C10 123.4(5) . . ?
C5 C4 C10 120.0(6) . . ?
C6 C5 C4 121.3(5) . . ?
C5 C6 C1 121.2(5) . . ?
C8Aa C7 C9 111.8(8) . . ?
C8Aa C7 C1 111.4(7) . . ?
C9 C7 C1 112.9(5) . . ?
C9 C7 C8B 106.9(15) . . ?
C1 C7 C8B 101(2) . . ?
C11 N1 C12 105.9(5) . . ?
C11 N1 RU1A 124.4(4) . . ?
C12 N1 RU1A 129.4(4) . . ?
C11 N1 RU1 118.1(3) . . ?
C12 N1 RU1 135.9(4) . . ?
RU1A N1 RU1 7.4(2) . . ?
C11 N2 C13 106.5(5) . . ?
C11 N2 C24 126.2(4) . . ?
C13 N2 C24 127.0(5) . . ?
N1 C11 N2 113.0(4) . . ?
N1 C11 C18 114.8(5) . . ?
N2 C11 C18 132.2(5) . . ?
N1 C12 C13 109.1(6) . . ?
N1 C12 C17 131.0(7) . . ?
C13 C12 C17 119.9(6) . . ?
C14 C13 C12 122.7(7) . . ?
C14 C13 N2 131.8(7) . . ?
C12 C13 N2 105.4(6) . . ?
C15 C14 C13 115.8(7) . . ?
C16 C15 C14 122.4(7) . . ?
C15 C16 C17 123.8(8) . . ?
C16 C17 C12 115.5(8) . . ?
C19 C18 C23 123.6(7) . . ?
C19 C18 C11 125.4(7) . . ?
C23 C18 C11 111.0(5) . . ?
C18 C19 C20 118.4(8) . . ?
C21 C20 C19 119.2(8) . . ?
C22 C21 C20 121.5(8) . . ?
C21 C22 C23 122.3(8) . . ?
C18 C23 C22 114.9(6) . . ?
C18 C23 RU1 119.8(5) . . ?
C22 C23 RU1 125.3(6) . . ?
C18 C23 RU1A 113.2(4) . . ?
C22 C23 RU1A 131.8(5) . . ?
RU1 C23 RU1A 6.95(19) . . ?
N2 C24 C25 112.0(4) . . ?
C11A N2A C13A 102.9(13) . . ?
C11A N2A C24A 116.3(9) . . ?
C13A N2A C24A 140.0(13) . . ?
C11A N1A C12A 104.2(12) . . ?
C11A N1A RU1 133.6(9) . . ?
C12A N1A RU1 122.0(11) . . ?
C11A N1A RU1A 124.7(9) . . ?
C12A N1A RU1A 130.6(11) . . ?
RU1 N1A RU1A 9.3(2) . . ?
N1A C11A N2A 117.1(8) . . ?
N1A C11A C18A 115.4(9) . . ?
N2A C11A C18A 127.2(8) . . ?
C13A C12A C17A 121(2) . . ?
C13A C12A N1A 107.3(19) . . ?
C17A C12A N1A 132.1(18) . . ?
C12A C13A N2A 109(2) . . ?
C12A C13A C14A 122(2) . . ?
N2A C13A C14A 129.7(19) . . ?
C15A C14A C13A 116.5(17) . . ?
C16A C15A C14A 119(2) . . ?
C15A C16A C17A 126(3) . . ?
C16A C17A C12A 116(2) . . ?
C19A C18A C23A 120.0 . . ?
C19A C18A C11A 129.9(9) . . ?
C23A C18A C11A 110.1(9) . . ?
C18A C19A C20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A RU1A 125.4(7) . . ?
C18A C23A RU1A 114.4(7) . . ?
C22A C23A RU1 128.0(7) . . ?
C18A C23A RU1 112.0(7) . . ?
RU1A C23A RU1 4.1(2) . . ?
C25 C24A N2A 106.5(5) . . ?
RU2A RU2 N3A 92.2(4) . . ?
RU2A RU2 N3 55.08(18) . . ?
RU2A RU2 C50 132.3(2) . . ?
N3 RU2 C50 77.2(2) . . ?
RU2A RU2 CL1 85.95(15) . . ?
N3A RU2 CL1 85.2(3) . . ?
N3 RU2 CL1 83.56(14) . . ?
C50 RU2 CL1 88.63(15) . . ?
RU2 RU2A N3 107.1(2) . . ?
RU2 RU2A C50A 146.5(4) . . ?
RU2 RU2A N3A 69.2(3) . . ?
C50A RU2A N3A 77.5(5) . . ?
RU2 RU2A CL1 78.43(15) . . ?
N3 RU2A CL1 88.67(17) . . ?
C50A RU2A CL1 93.4(3) . . ?
N3A RU2A CL1 81.3(3) . . ?
RU2 RU2A C50 36.65(18) . . ?
N3 RU2A C50 70.4(2) . . ?
CL1 RU2A C50 77.43(13) . . ?
RU1 CL2 RU1A 7.12(16) . . ?
C26 C25 C27 119.2(3) . 2_676 ?
C26 C25 C24A 118.8(3) . . ?
C27 C25 C24A 122.0(4) 2_676 . ?
C26 C25 C24 118.8(3) . . ?
C27 C25 C24 122.0(4) 2_676 . ?
C25 C26 C27 120.4(4) . . ?
C25 C27 C26 120.4(4) 2_676 . ?
C29 C28 C33 118.1(6) . . ?
C29 C28 C34 120.6(6) . . ?
C33 C28 C34 121.3(5) . . ?
C28 C29 C30 120.8(6) . . ?
C31 C30 C29 120.3(5) . . ?
C30 C31 C32 117.7(5) . . ?
C30 C31 C37 121.5(6) . . ?
C32 C31 C37 120.8(6) . . ?
C33 C32 C31 120.7(5) . . ?
C32 C33 C28 122.0(5) . . ?
C36 C34 C35 109.4(13) . . ?
C36 C34 C28 112.3(8) . . ?
C35 C34 C28 113.4(9) . . ?
C38 N3 C39 104.9(5) . . ?
C38 N3 RU2A 137.6(4) . . ?
C39 N3 RU2A 117.1(4) . . ?
C38 N3 RU2 119.8(3) . . ?
C39 N3 RU2 134.9(4) . . ?
RU2A N3 RU2 17.86(6) . . ?
C38 N4 C40 105.4(4) . . ?
C38 N4 C51 128.2(4) . . ?
C40 N4 C51 126.4(5) . . ?
N3 C38 N4 115.4(4) . . ?
N3 C38 C45 114.2(4) . . ?
N4 C38 C45 130.4(4) . . ?
N3 C39 C44 131.5(6) . . ?
N3 C39 C40 108.4(5) . . ?
C44 C39 C40 120.0(6) . . ?
C41 C40 N4 131.6(6) . . ?
C41 C40 C39 122.3(5) . . ?
N4 C40 C39 105.9(6) . . ?
C40 C41 C42 116.3(6) . . ?
C43 C42 C41 122.1(6) . . ?
C44 C43 C42 122.0(6) . . ?
C43 C44 C39 117.2(6) . . ?
C46 C45 C50 121.2(6) . . ?
C46 C45 C38 126.5(6) . . ?
C50 C45 C38 112.3(5) . . ?
C47 C46 C45 121.2(6) . . ?
C48 C47 C46 117.8(6) . . ?
C47 C48 C49 121.8(6) . . ?
C48 C49 C50 122.1(7) . . ?
C49 C50 C45 115.8(5) . . ?
C49 C50 RU2 127.9(5) . . ?
C45 C50 RU2 116.3(4) . . ?
C49 C50 RU2A 138.9(5) . . ?
C45 C50 RU2A 105.3(4) . . ?
RU2 C50 RU2A 11.02(5) . . ?
N4 C51 C52 114.6(3) . . ?
C38A N3A C39A 102.3(9) . . ?
C38A N3A RU2 140.0(8) . . ?
C39A N3A RU2 117.3(9) . . ?
C38A N3A RU2A 121.6(7) . . ?
C39A N3A RU2A 135.8(9) . . ?
RU2 N3A RU2A 18.54(10) . . ?
C38A N4A C40A 99.2(9) . . ?
C38A N4A C51A 123.7(8) . . ?
C40A N4A C51A 136.8(9) . . ?
N3A C38A N4A 123.7(8) . . ?
N3A C38A C45A 114.7(7) . . ?
N4A C38A C45A 121.4(7) . . ?
N3A C38A C39A 42.4(6) . . ?
N4A C38A C39A 81.3(6) . . ?
C45A C38A C39A 157.0(6) . . ?
N3A C39A C40A 107.4(10) . . ?
N3A C39A C44A 132.6(10) . . ?
C40A C39A C44A 120.0 . . ?
N3A C39A C38A 35.3(6) . . ?
C40A C39A C38A 72.1(6) . . ?
C44A C39A C38A 167.8(6) . . ?
N4A C40A C41A 132.6(9) . . ?
N4A C40A C39A 107.4(9) . . ?
C41A C40A C39A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C46A C45A C50A 120.0 . . ?
C46A C45A C38A 129.8(8) . . ?
C50A C45A C38A 110.2(8) . . ?
C47A C46A C45A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C49A C50A C45A 120.0 . . ?
C49A C50A RU2A 124.0(7) . . ?
C45A C50A RU2A 116.0(7) . . ?
C52 C51A N4A 105.3(5) . . ?
C53 C52 C54 119.1(3) . . ?
C53 C52 C51A 118.5(3) . . ?
C54 C52 C51A 122.4(3) . . ?
C53 C52 C51 118.5(3) . . ?
C54 C52 C51 122.4(3) . . ?
C52 C53 C54 120.8(3) . 2_766 ?
C53 C54 C52 120.1(4) 2_766 . ?
RU3A RU3 N5 98.2(3) . . ?
RU3A RU3 C77A 133.0(5) . . ?
RU3A RU3 N5A 55.2(5) . . ?
C77A RU3 N5A 77.8(6) . . ?
RU3A RU3 CL3 78.1(3) . . ?
N5 RU3 CL3 87.61(17) . . ?
C77A RU3 CL3 93.3(4) . . ?
N5A RU3 CL3 78.6(4) . . ?
RU3A RU3 C77 30.1(3) . . ?
N5 RU3 C77 68.2(2) . . ?
CL3 RU3 C77 75.27(15) . . ?
RU3 RU3A N5A 108.7(6) . . ?
RU3 RU3A C77 141.2(4) . . ?
RU3 RU3A N5 64.5(3) . . ?
C77 RU3A N5 76.8(2) . . ?
RU3 RU3A CL3 87.2(3) . . ?
N5A RU3A CL3 85.5(5) . . ?
C77 RU3A CL3 86.64(17) . . ?
N5 RU3A CL3 85.01(13) . . ?
RU3 RU3A C77A 36.8(4) . . ?
N5A RU3A C77A 71.9(6) . . ?
CL3 RU3A C77A 83.8(4) . . ?
RU3A CL3 RU3 14.69(5) . . ?
C56 C55 C60 118.1(5) . . ?
C56 C55 C61 124.0(4) . . ?
C60 C55 C61 117.9(5) . . ?
C55 C56 C57 122.3(5) . . ?
C58 C57 C56 119.3(6) . . ?
C57 C58 C59 118.6(5) . . ?
C57 C58 C64 122.2(6) . . ?
C59 C58 C64 119.1(5) . . ?
C60 C59 C58 121.8(5) . . ?
C59 C60 C55 119.6(6) . . ?
C63 C61 C62 109.8(5) . . ?
C63 C61 C55 111.0(5) . . ?
C62 C61 C55 112.8(5) . . ?
C65 N5 C66 108.2(5) . . ?
C65 N5 RU3 135.0(4) . . ?
C66 N5 RU3 116.4(4) . . ?
C65 N5 RU3A 117.7(4) . . ?
C66 N5 RU3A 133.7(4) . . ?
RU3 N5 RU3A 17.35(8) . . ?
C65 N6 C67 108.2(5) . . ?
C65 N6 C78 130.1(5) . . ?
C67 N6 C78 121.6(7) . . ?
N5 C65 N6 111.2(4) . . ?
N5 C65 C72 116.1(5) . . ?
N6 C65 C72 132.6(4) . . ?
N5 C66 C71 132.1(8) . . ?
N5 C66 C67 108.1(6) . . ?
C71 C66 C67 119.7(8) . . ?
C68 C67 N6 134.1(9) . . ?
C68 C67 C66 121.7(8) . . ?
N6 C67 C66 104.2(7) . . ?
C69 C68 C67 118.4(9) . . ?
C68 C69 C70 121.6(9) . . ?
C69 C70 C71 122.3(9) . . ?
C66 C71 C70 116.3(9) . . ?
C77 C72 C73 122.0(7) . . ?
C77 C72 C65 111.6(5) . . ?
C73 C72 C65 126.3(7) . . ?
C74 C73 C72 119.6(8) . . ?
C75 C74 C73 119.0(8) . . ?
C76 C75 C74 120.3(9) . . ?
C75 C76 C77 123.4(9) . . ?
C72 C77 C76 115.7(7) . . ?
C72 C77 RU3A 117.4(5) . . ?
C76 C77 RU3A 126.9(6) . . ?
C72 C77 RU3 108.8(5) . . ?
C76 C77 RU3 135.6(6) . . ?
RU3A C77 RU3 8.72(9) . . ?
N6 C78 C79 114.7(5) . . ?
C66A N5A C65A 107.5(13) . . ?
C66A N5A RU3A 121.2(14) . . ?
C65A N5A RU3A 130.9(10) . . ?
C66A N5A RU3 137.2(13) . . ?
C65A N5A RU3 114.7(9) . . ?
RU3A N5A RU3 16.15(15) . . ?
C65A N6A C67A 106.2(12) . . ?
C65A N6A C78A 128.9(15) . . ?
C67A N6A C78A 124.8(15) . . ?
N6A C65A N5A 110.8(9) . . ?
N6A C65A C72A 131.9(10) . . ?
N5A C65A C72A 117.0(9) . . ?
N5A C66A C67A 109.8(15) . . ?
N5A C66A C71A 130.0(15) . . ?
C67A C66A C71A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A N6A 134.2(13) . . ?
C66A C67A N6A 105.7(13) . . ?
C67A C68A C69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C70A C71A C66A 120.0 . . ?
C73A C72A C77A 120.0 . . ?
C73A C72A C65A 125.9(12) . . ?
C77A C72A C65A 114.1(12) . . ?
C72A C73A C74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C76A C77A C72A 120.0 . . ?
C76A C77A RU3 123.5(10) . . ?
C72A C77A RU3 116.4(10) . . ?
C76A C77A RU3A 133.7(9) . . ?
C72A C77A RU3A 106.2(9) . . ?
RU3 C77A RU3A 10.23(12) . . ?
N6A C78A C79 118.2(14) . . ?
C80 C79 C81 118.6(4) . . ?
C80 C79 C78 116.7(5) . . ?
C81 C79 C78 124.7(4) . . ?
C80 C79 C78A 121.7(8) . . ?
C81 C79 C78A 112.8(8) . . ?
C79 C80 C81 120.5(5) . 2 ?
C79 C81 C80 120.9(4) . 2 ?
CL2D C1D CL1D 111.4(3) . . ?

_refine_diff_density_max         1.457
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.120

