# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_1e
_database_code_depnum_ccdc_archive 'CCDC 1860098'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H64 Cl Ir N4 O2 P2 Ru, 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C62 H68 Cl5 Ir N4 O2 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1433.69
_chemical_compound_source        'see text'

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'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 ' 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'
P P 0.1023 0.0942 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.8823(5)
_cell_length_b                   14.2847(7)
_cell_length_c                   20.7956(10)
_cell_angle_alpha                78.593(2)
_cell_angle_beta                 81.810(2)
_cell_angle_gamma                70.502(2)
_cell_volume                     2976.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.4950
_cell_measurement_theta_max      25.8884
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'intense orange'

_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    2.812
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2014/5'
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Jens W. Kueck
scanspeed                           10 s per frame
dx                                  35 mm
XYZ frames measured in XYZ data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            100492
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10875
# number of observed reflections (> n sig(I))
_reflns_number_gt                10110
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0358P)²+6.9183P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10875
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.099

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir Uani 0.12834(2) 0.00211(2) 0.20339(2) 1.000 0.0196(1) d . . .
Ru1 Ru Uani 0.29684(2) 0.30414(2) 0.30779(2) 1.000 0.0137(1) d . . .
Cl1 Cl Uani 0.10463(10) -0.07262(8) 0.31485(4) 1.000 0.0349(3) d . . .
P1 P Uani 0.08572(8) 0.30092(6) 0.31917(4) 1.000 0.0161(2) d . . .
P2 P Uani 0.36358(8) 0.20586(6) 0.40074(4) 1.000 0.0156(2) d . . .
Cl2 Cl Uani 0.28438(12) 0.09404(10) 0.68323(6) 1.000 0.0522(4) d . . .
Cl5 Cl Uani 0.17262(14) 0.30969(10) 0.64167(7) 1.000 0.0624(5) d . . .
Cl3 Cl Uani 0.21055(15) 0.40456(10) 0.03059(7) 1.000 0.0617(5) d . . .
Cl4 Cl Uani 0.17982(14) 0.61668(9) 0.02375(6) 1.000 0.0543(4) d . . .
O1 O Uani 0.2477(2) 0.42494(17) 0.22172(11) 1.000 0.0213(7) d . . .
O2 O Uani 0.2344(2) 0.46737(18) 0.31861(12) 1.000 0.0249(8) d . . .
N1 N Uani 0.2234(3) 0.1409(2) 0.26369(13) 1.000 0.0158(8) d . . .
N2 N Uani 0.3831(3) 0.0567(2) 0.20490(13) 1.000 0.0178(8) d . . .
N3 N Uani 0.5807(3) 0.1942(2) 0.32473(13) 1.000 0.0180(8) d . . .
N4 N Uani 0.5783(3) 0.3244(2) 0.25232(14) 1.000 0.0213(9) d . . .
C1 C Uani 0.2562(3) 0.0669(2) 0.22617(15) 1.000 0.0179(9) d . . .
C2 C Uani 0.3261(3) 0.1805(2) 0.26651(15) 1.000 0.0153(9) d . . .
C3 C Uani 0.4262(3) 0.1240(2) 0.22935(15) 1.000 0.0174(9) d . . .
C4 C Uani 0.4735(3) -0.0146(2) 0.16672(16) 1.000 0.0177(9) d . . .
C5 C Uani 0.5229(4) -0.1153(3) 0.19571(17) 1.000 0.0230(10) d . . .
C6 C Uani 0.6248(4) -0.1787(3) 0.16117(18) 1.000 0.0259(11) d . . .
C7 C Uani 0.6784(4) -0.1454(3) 0.09961(18) 1.000 0.0259(11) d . . .
C8 C Uani 0.6226(4) -0.0470(3) 0.07154(17) 1.000 0.0239(11) d . . .
C9 C Uani 0.5211(3) 0.0207(3) 0.10394(16) 1.000 0.0200(10) d . . .
C10 C Uani 0.4674(4) -0.1540(3) 0.26249(18) 1.000 0.0313(11) d . . .
C11 C Uani 0.7924(4) -0.2153(3) 0.0643(2) 1.000 0.0372(12) d . . .
C12 C Uani 0.4673(4) 0.1280(3) 0.07097(17) 1.000 0.0277(11) d . . .
C13 C Uani 0.0981(3) 0.1757(2) 0.30185(16) 1.000 0.0173(9) d . . .
C14 C Uani -0.0159(3) 0.3138(3) 0.39644(17) 1.000 0.0216(10) d . . .
C15 C Uani -0.1218(4) 0.2775(3) 0.4117(2) 1.000 0.0366(12) d . . .
C16 C Uani -0.1943(5) 0.2870(3) 0.4716(3) 1.000 0.0503(16) d . . .
C17 C Uani -0.1621(5) 0.3316(4) 0.5169(2) 1.000 0.0539(17) d . . .
C18 C Uani -0.0596(5) 0.3700(4) 0.5019(2) 1.000 0.0517(17) d . . .
C19 C Uani 0.0136(4) 0.3613(3) 0.44119(19) 1.000 0.0356(14) d . . .
C20 C Uani -0.0228(3) 0.3849(3) 0.25782(17) 1.000 0.0212(10) d . . .
C21 C Uani -0.1137(4) 0.4735(3) 0.2726(2) 1.000 0.0330(12) d . . .
C22 C Uani -0.1922(4) 0.5382(3) 0.2242(2) 1.000 0.0452(14) d . . .
C23 C Uani -0.1801(4) 0.5149(3) 0.1622(2) 1.000 0.0430(16) d . . .
C24 C Uani -0.0885(4) 0.4276(3) 0.14707(19) 1.000 0.0366(14) d . . .
C25 C Uani -0.0086(4) 0.3630(3) 0.19413(18) 1.000 0.0284(11) d . . .
C26 C Uani 0.4965(3) 0.2801(2) 0.29294(15) 1.000 0.0171(10) d . . .
C27 C Uani 0.7101(3) 0.1845(3) 0.30298(18) 1.000 0.0270(11) d . . .
C28 C Uani 0.7084(3) 0.2656(3) 0.25802(18) 1.000 0.0291(11) d . . .
C29 C Uani 0.5399(3) 0.4211(3) 0.21009(17) 1.000 0.0213(10) d . . .
C30 C Uani 0.5136(4) 0.5077(3) 0.23718(18) 1.000 0.0278(11) d . . .
C31 C Uani 0.4818(4) 0.6003(3) 0.1946(2) 1.000 0.0304(12) d . . .
C32 C Uani 0.4796(3) 0.6056(3) 0.12762(18) 1.000 0.0257(11) d . . .
C33 C Uani 0.5061(3) 0.5172(3) 0.10302(17) 1.000 0.0240(11) d . . .
C34 C Uani 0.5349(3) 0.4239(3) 0.14317(17) 1.000 0.0218(10) d . . .
C35 C Uani 0.5207(5) 0.5044(4) 0.3095(2) 1.000 0.0428(16) d . . .
C36 C Uani 0.4523(4) 0.7050(3) 0.0816(2) 1.000 0.0346(12) d . . .
C37 C Uani 0.5564(4) 0.3296(3) 0.11599(18) 1.000 0.0323(11) d . . .
C38 C Uani 0.5308(3) 0.1270(3) 0.37591(16) 1.000 0.0187(9) d . . .
C39 C Uani 0.2882(3) 0.1143(2) 0.44848(16) 1.000 0.0187(9) d . . .
C40 C Uani 0.2180(3) 0.1314(3) 0.50890(18) 1.000 0.0253(11) d . . .
C41 C Uani 0.1499(4) 0.0669(3) 0.54203(19) 1.000 0.0314(11) d . . .
C42 C Uani 0.1528(4) -0.0151(3) 0.51621(19) 1.000 0.0293(11) d . . .
C43 C Uani 0.2204(4) -0.0327(3) 0.45619(19) 1.000 0.0287(11) d . . .
C44 C Uani 0.2880(4) 0.0320(3) 0.42199(17) 1.000 0.0241(11) d . . .
C45 C Uani 0.3980(3) 0.2648(3) 0.46398(16) 1.000 0.0198(10) d . . .
C46 C Uani 0.3598(4) 0.3686(3) 0.45771(18) 1.000 0.0254(11) d . . .
C47 C Uani 0.3940(4) 0.4130(3) 0.5034(2) 1.000 0.0345(12) d . . .
C48 C Uani 0.4665(4) 0.3540(3) 0.55411(19) 1.000 0.0358(14) d . . .
C49 C Uani 0.5044(4) 0.2513(3) 0.56109(17) 1.000 0.0308(13) d . . .
C50 C Uani 0.4706(3) 0.2056(3) 0.51628(16) 1.000 0.0245(11) d . . .
C51 C Uani 0.1568(4) 0.6015(3) 0.2294(2) 1.000 0.0353(11) d . . .
C52 C Uani 0.2176(3) 0.4919(3) 0.25817(18) 1.000 0.0234(11) d . . .
C53 C Uani -0.0562(4) -0.0105(3) 0.1839(2) 1.000 0.0299(11) d . . .
C54 C Uani 0.0429(4) -0.1009(3) 0.17719(19) 1.000 0.0288(12) d . . .
C55 C Uani 0.1046(4) -0.1323(3) 0.1120(2) 1.000 0.0366(12) d . . .
C56 C Uani 0.1507(4) -0.0514(3) 0.06520(18) 1.000 0.0302(11) d . . .
C57 C Uani 0.1849(4) 0.0181(3) 0.10179(16) 1.000 0.0244(11) d . . .
C58 C Uani 0.0925(4) 0.1095(3) 0.11734(17) 1.000 0.0264(11) d . . .
C59 C Uani -0.0506(4) 0.1456(3) 0.1027(2) 1.000 0.0362(12) d . . .
C60 C Uani -0.1173(4) 0.0644(3) 0.1260(2) 1.000 0.0385(16) d . . .
C62 C Uani 0.1503(5) 0.2033(4) 0.6932(3) 1.000 0.0525(17) d . . .
C61 C Uani 0.1820(5) 0.5028(3) 0.0747(2) 1.000 0.0424(16) d . . .
H3 H Uiso 0.51200 0.12930 0.22130 1.000 0.0210 c RU . .
H6 H Uiso 0.65920 -0.24730 0.18020 1.000 0.0310 c RU . .
H8 H Uiso 0.65460 -0.02420 0.02840 1.000 0.0290 c RU . .
H10A H Uiso 0.52840 -0.21900 0.28020 1.000 0.0470 c RU . .
H10B H Uiso 0.38330 -0.16240 0.25830 1.000 0.0470 c RU . .
H10C H Uiso 0.45460 -0.10580 0.29240 1.000 0.0470 c RU . .
H11A H Uiso 0.81840 -0.17810 0.02270 1.000 0.0560 c RU . .
H11B H Uiso 0.76670 -0.27070 0.05540 1.000 0.0560 c RU . .
H11C H Uiso 0.86610 -0.24240 0.09200 1.000 0.0560 c RU . .
H12A H Uiso 0.45720 0.12940 0.02470 1.000 0.0410 c RU . .
H12B H Uiso 0.52760 0.16460 0.07360 1.000 0.0410 c RU . .
H12C H Uiso 0.38200 0.15980 0.09310 1.000 0.0410 c RU . .
H13A H Uiso 0.09490 0.12840 0.34340 1.000 0.0210 c RU . .
H13B H Uiso 0.02520 0.18080 0.27640 1.000 0.0210 c RU . .
H15 H Uiso -0.14430 0.24610 0.38100 1.000 0.0440 c RU . .
H16 H Uiso -0.26710 0.26250 0.48160 1.000 0.0600 c RU . .
H17 H Uiso -0.21090 0.33580 0.55850 1.000 0.0650 c RU . .
H18 H Uiso -0.03850 0.40220 0.53260 1.000 0.0620 c RU . .
H19 H Uiso 0.08410 0.38830 0.43060 1.000 0.0430 c RU . .
H21 H Uiso -0.12280 0.49030 0.31540 1.000 0.0400 c RU . .
H22 H Uiso -0.25470 0.59920 0.23420 1.000 0.0540 c RU . .
H23 H Uiso -0.23500 0.55910 0.12990 1.000 0.0520 c RU . .
H24 H Uiso -0.08000 0.41140 0.10410 1.000 0.0440 c RU . .
H25 H Uiso 0.05620 0.30360 0.18310 1.000 0.0340 c RU . .
H27 H Uiso 0.78500 0.13080 0.31720 1.000 0.0320 c RU . .
H28 H Uiso 0.78260 0.28050 0.23420 1.000 0.0350 c RU . .
H31 H Uiso 0.46130 0.66070 0.21220 1.000 0.0360 c RU . .
H33 H Uiso 0.50450 0.52040 0.05710 1.000 0.0290 c RU . .
H35A H Uiso 0.51740 0.57070 0.31730 1.000 0.0640 c RU . .
H35B H Uiso 0.60280 0.45430 0.32370 1.000 0.0640 c RU . .
H35C H Uiso 0.44660 0.48590 0.33470 1.000 0.0640 c RU . .
H36A H Uiso 0.37930 0.71370 0.05590 1.000 0.0520 c RU . .
H36B H Uiso 0.53030 0.70580 0.05180 1.000 0.0520 c RU . .
H36C H Uiso 0.42940 0.75990 0.10730 1.000 0.0520 c RU . .
H37A H Uiso 0.54450 0.34650 0.06880 1.000 0.0480 c RU . .
H37B H Uiso 0.49330 0.29610 0.13860 1.000 0.0480 c RU . .
H37C H Uiso 0.64540 0.28450 0.12280 1.000 0.0480 c RU . .
H38A H Uiso 0.58580 0.10300 0.41360 1.000 0.0220 c RU . .
H38B H Uiso 0.52810 0.06810 0.35850 1.000 0.0220 c RU . .
H40 H Uiso 0.21670 0.18740 0.52750 1.000 0.0300 c RU . .
H41 H Uiso 0.10110 0.07970 0.58280 1.000 0.0380 c RU . .
H42 H Uiso 0.10800 -0.05990 0.53970 1.000 0.0350 c RU . .
H43 H Uiso 0.22100 -0.08890 0.43810 1.000 0.0350 c RU . .
H44 H Uiso 0.33410 0.01990 0.38050 1.000 0.0290 c RU . .
H46 H Uiso 0.31040 0.40940 0.42240 1.000 0.0300 c RU . .
H47 H Uiso 0.36730 0.48430 0.49940 1.000 0.0420 c RU . .
H48 H Uiso 0.49050 0.38490 0.58470 1.000 0.0430 c RU . .
H49 H Uiso 0.55390 0.21130 0.59660 1.000 0.0370 c RU . .
H50 H Uiso 0.49670 0.13430 0.52110 1.000 0.0290 c RU . .
H51A H Uiso 0.20200 0.61650 0.18630 1.000 0.0530 c RU . .
H51B H Uiso 0.16500 0.64430 0.25900 1.000 0.0530 c RU . .
H51C H Uiso 0.06410 0.61460 0.22440 1.000 0.0530 c RU . .
H53 H Uiso -0.11840 -0.01460 0.22390 1.000 0.0360 c RU . .
H54 H Uiso 0.03860 -0.15810 0.21310 1.000 0.0340 c RU . .
H55A H Uiso 0.04030 -0.14880 0.09070 1.000 0.0440 c RU . .
H55B H Uiso 0.18030 -0.19410 0.11990 1.000 0.0440 c RU . .
H56A H Uiso 0.22860 -0.08420 0.03720 1.000 0.0360 c RU . .
H56B H Uiso 0.08080 -0.01080 0.03600 1.000 0.0360 c RU . .
H57 H Uiso 0.27610 0.02120 0.09040 1.000 0.0290 c RU . .
H58 H Uiso 0.13060 0.16500 0.11480 1.000 0.0320 c RU . .
H59A H Uiso -0.05630 0.16740 0.05470 1.000 0.0440 c RU . .
H59B H Uiso -0.09800 0.20470 0.12460 1.000 0.0440 c RU . .
H60A H Uiso -0.21100 0.09700 0.13860 1.000 0.0460 c RU . .
H60B H Uiso -0.11180 0.02820 0.08920 1.000 0.0460 c RU . .
H62A H Uiso 0.06960 0.19340 0.68340 1.000 0.0630 c RU . .
H62B H Uiso 0.13920 0.21400 0.73960 1.000 0.0630 c RU . .
H61A H Uiso 0.25110 0.48450 0.10540 1.000 0.0510 c RU . .
H61B H Uiso 0.09700 0.51200 0.10130 1.000 0.0510 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3693(9) . . yes
Ir1 C1 2.059(3) . . yes
Ir1 C53 2.175(5) . . yes
Ir1 C54 2.168(4) . . yes
Ir1 C57 2.104(3) . . yes
Ir1 C58 2.103(4) . . yes
Ru1 P1 2.2908(10) . . yes
Ru1 P2 2.2092(9) . . yes
Ru1 O1 2.214(2) . . yes
Ru1 O2 2.248(2) . . yes
Ru1 C2 2.026(3) . . yes
Ru1 C26 2.071(3) . . yes
P1 C13 1.851(3) . . yes
P1 C14 1.820(4) . . yes
P1 C20 1.828(4) . . yes
P2 C38 1.855(4) . . yes
P2 C39 1.828(3) . . yes
P2 C45 1.835(4) . . yes
Cl2 C62 1.769(6) . . yes
Cl5 C62 1.745(6) . . yes
Cl3 C61 1.745(4) . . yes
Cl4 C61 1.752(4) . . yes
O1 C52 1.266(5) . . yes
O2 C52 1.259(4) . . yes
N1 C2 1.424(5) . . yes
N1 C13 1.460(5) . . yes
N1 C1 1.360(4) . . yes
N2 C4 1.437(4) . . yes
N2 C1 1.357(5) . . yes
N2 C3 1.402(4) . . yes
N3 C27 1.386(5) . . yes
N3 C38 1.459(5) . . yes
N3 C26 1.372(4) . . yes
N4 C26 1.363(5) . . yes
N4 C29 1.447(5) . . yes
N4 C28 1.392(5) . . yes
C2 C3 1.362(4) . . no
C4 C9 1.396(5) . . no
C4 C5 1.398(5) . . no
C5 C10 1.510(5) . . no
C5 C6 1.388(6) . . no
C6 C7 1.392(5) . . no
C7 C11 1.510(6) . . no
C7 C8 1.376(6) . . no
C8 C9 1.394(6) . . no
C9 C12 1.504(6) . . no
C14 C19 1.382(6) . . no
C14 C15 1.388(6) . . no
C15 C16 1.381(7) . . no
C16 C17 1.377(7) . . no
C17 C18 1.373(8) . . no
C18 C19 1.398(6) . . no
C20 C25 1.396(5) . . no
C20 C21 1.381(6) . . no
C21 C22 1.395(6) . . no
C22 C23 1.372(6) . . no
C23 C24 1.373(6) . . no
C24 C25 1.384(6) . . no
C27 C28 1.334(5) . . no
C29 C30 1.387(6) . . no
C29 C34 1.393(5) . . no
C30 C35 1.508(6) . . no
C30 C31 1.404(6) . . no
C31 C32 1.383(5) . . no
C32 C33 1.382(6) . . no
C32 C36 1.511(6) . . no
C33 C34 1.388(5) . . no
C34 C37 1.497(6) . . no
C39 C44 1.394(5) . . no
C39 C40 1.395(5) . . no
C40 C41 1.390(6) . . no
C41 C42 1.371(6) . . no
C42 C43 1.379(6) . . no
C43 C44 1.395(6) . . no
C45 C46 1.384(6) . . no
C45 C50 1.399(5) . . no
C46 C47 1.393(6) . . no
C47 C48 1.374(6) . . no
C48 C49 1.368(6) . . no
C49 C50 1.389(5) . . no
C51 C52 1.516(6) . . no
C53 C60 1.510(6) . . no
C53 C54 1.396(6) . . no
C54 C55 1.507(6) . . no
C55 C56 1.529(6) . . no
C56 C57 1.526(6) . . no
C57 C58 1.421(6) . . no
C58 C59 1.523(6) . . no
C59 C60 1.532(6) . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10C 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10A 0.9800 . . no
C11 H11C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13B 0.9900 . . no
C13 H13A 0.9900 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C31 H31 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35B 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38B 0.9900 . . no
C38 H38A 0.9900 . . no
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C51 H51A 0.9800 . . no
C53 H53 1.0000 . . no
C54 H54 1.0000 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56A 0.9900 . . no
C56 H56B 0.9900 . . no
C57 H57 1.0000 . . no
C58 H58 1.0000 . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60B 0.9900 . . no
C60 H60A 0.9900 . . no
C62 H62B 0.9900 . . no
C62 H62A 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 C1 90.68(9) . . . yes
Cl1 Ir1 C53 91.59(11) . . . yes
Cl1 Ir1 C54 88.22(11) . . . yes
Cl1 Ir1 C57 160.77(12) . . . yes
Cl1 Ir1 C58 159.29(12) . . . yes
C1 Ir1 C53 158.41(14) . . . yes
C1 Ir1 C54 164.09(14) . . . yes
C1 Ir1 C57 95.03(15) . . . yes
C1 Ir1 C58 89.25(15) . . . yes
C53 Ir1 C54 37.49(16) . . . yes
C53 Ir1 C57 89.81(16) . . . yes
C53 Ir1 C58 81.16(17) . . . yes
C54 Ir1 C57 81.28(16) . . . yes
C54 Ir1 C58 97.33(16) . . . yes
C57 Ir1 C58 39.47(16) . . . yes
P1 Ru1 P2 98.78(3) . . . yes
P1 Ru1 O1 89.15(6) . . . yes
P1 Ru1 O2 92.89(6) . . . yes
P1 Ru1 C2 81.16(10) . . . yes
P1 Ru1 C26 169.14(8) . . . yes
P1 Ru1 C52 89.87(8) . . . yes
P2 Ru1 O1 167.61(7) . . . yes
P2 Ru1 O2 111.04(7) . . . yes
P2 Ru1 C2 89.54(9) . . . yes
P2 Ru1 C26 78.87(9) . . . yes
P2 Ru1 C52 140.17(9) . . . yes
O1 Ru1 O2 58.73(9) . . . yes
O1 Ru1 C2 101.14(10) . . . yes
O1 Ru1 C26 95.05(10) . . . yes
O1 Ru1 C52 29.49(10) . . . yes
O2 Ru1 C2 159.28(11) . . . yes
O2 Ru1 C26 97.85(10) . . . yes
O2 Ru1 C52 29.30(10) . . . yes
C2 Ru1 C26 88.19(12) . . . yes
C2 Ru1 C52 130.27(12) . . . yes
C26 Ru1 C52 98.72(11) . . . yes
Ru1 P1 C13 105.02(11) . . . yes
Ru1 P1 C14 122.15(12) . . . yes
Ru1 P1 C20 116.99(12) . . . yes
C13 P1 C14 105.18(17) . . . yes
C13 P1 C20 101.67(16) . . . yes
C14 P1 C20 103.44(17) . . . yes
Ru1 P2 C38 103.26(11) . . . yes
Ru1 P2 C39 125.21(11) . . . yes
Ru1 P2 C45 117.26(13) . . . yes
C38 P2 C39 103.44(16) . . . yes
C38 P2 C45 100.85(17) . . . yes
C39 P2 C45 103.32(15) . . . yes
Ru1 O1 C52 91.1(2) . . . yes
Ru1 O2 C52 89.8(2) . . . yes
C1 N1 C2 114.2(3) . . . yes
C1 N1 C13 125.1(3) . . . yes
C2 N1 C13 120.6(3) . . . yes
C1 N2 C3 110.8(3) . . . yes
C1 N2 C4 129.3(3) . . . yes
C3 N2 C4 119.8(3) . . . yes
C26 N3 C27 111.8(3) . . . yes
C26 N3 C38 120.5(3) . . . yes
C27 N3 C38 127.6(3) . . . yes
C26 N4 C28 110.9(3) . . . yes
C26 N4 C29 126.2(3) . . . yes
C28 N4 C29 122.8(3) . . . yes
Ir1 C1 N1 125.0(3) . . . yes
Ir1 C1 N2 131.4(2) . . . yes
N1 C1 N2 103.4(3) . . . yes
Ru1 C2 N1 122.3(2) . . . yes
Ru1 C2 C3 134.9(3) . . . yes
N1 C2 C3 102.2(3) . . . yes
N2 C3 C2 109.4(3) . . . yes
N2 C4 C5 119.5(3) . . . yes
N2 C4 C9 118.7(3) . . . yes
C5 C4 C9 121.4(3) . . . no
C4 C5 C6 117.9(3) . . . no
C4 C5 C10 121.2(3) . . . no
C6 C5 C10 121.0(4) . . . no
C5 C6 C7 122.4(4) . . . no
C6 C7 C8 117.7(4) . . . no
C6 C7 C11 121.2(4) . . . no
C8 C7 C11 121.1(3) . . . no
C7 C8 C9 122.6(3) . . . no
C4 C9 C8 117.9(3) . . . no
C4 C9 C12 122.4(3) . . . no
C8 C9 C12 119.7(3) . . . no
P1 C13 N1 106.2(2) . . . yes
P1 C14 C15 122.1(3) . . . yes
P1 C14 C19 118.8(3) . . . yes
C15 C14 C19 119.1(4) . . . no
C14 C15 C16 120.0(4) . . . no
C15 C16 C17 120.7(5) . . . no
C16 C17 C18 120.0(4) . . . no
C17 C18 C19 119.6(4) . . . no
C14 C19 C18 120.5(4) . . . no
P1 C20 C21 120.5(3) . . . yes
P1 C20 C25 120.0(3) . . . yes
C21 C20 C25 119.3(4) . . . no
C20 C21 C22 119.5(4) . . . no
C21 C22 C23 120.9(4) . . . no
C22 C23 C24 119.8(4) . . . no
C23 C24 C25 120.3(4) . . . no
C20 C25 C24 120.2(4) . . . no
Ru1 C26 N3 119.7(2) . . . yes
Ru1 C26 N4 136.7(2) . . . yes
N3 C26 N4 103.3(3) . . . yes
N3 C27 C28 106.3(3) . . . yes
N4 C28 C27 107.7(3) . . . yes
N4 C29 C30 118.9(3) . . . yes
N4 C29 C34 118.8(3) . . . yes
C30 C29 C34 122.2(4) . . . no
C29 C30 C31 117.7(3) . . . no
C29 C30 C35 122.1(4) . . . no
C31 C30 C35 120.2(4) . . . no
C30 C31 C32 121.6(4) . . . no
C31 C32 C33 118.5(4) . . . no
C31 C32 C36 121.3(4) . . . no
C33 C32 C36 120.2(3) . . . no
C32 C33 C34 122.3(3) . . . no
C29 C34 C33 117.7(4) . . . no
C29 C34 C37 120.9(3) . . . no
C33 C34 C37 121.3(3) . . . no
P2 C38 N3 104.1(3) . . . yes
P2 C39 C40 120.4(2) . . . yes
P2 C39 C44 120.5(3) . . . yes
C40 C39 C44 118.8(3) . . . no
C39 C40 C41 120.3(3) . . . no
C40 C41 C42 120.4(4) . . . no
C41 C42 C43 120.2(4) . . . no
C42 C43 C44 120.1(4) . . . no
C39 C44 C43 120.2(3) . . . no
P2 C45 C46 120.0(3) . . . yes
P2 C45 C50 120.4(3) . . . yes
C46 C45 C50 119.5(3) . . . no
C45 C46 C47 119.8(4) . . . no
C46 C47 C48 120.1(4) . . . no
C47 C48 C49 120.7(4) . . . no
C48 C49 C50 120.0(4) . . . no
C45 C50 C49 119.8(4) . . . no
Ru1 C52 O1 59.38(19) . . . yes
Ru1 C52 O2 60.9(2) . . . yes
Ru1 C52 C51 174.0(3) . . . yes
O1 C52 O2 120.2(4) . . . yes
O1 C52 C51 119.9(3) . . . yes
O2 C52 C51 119.9(3) . . . yes
Ir1 C53 C54 71.0(3) . . . yes
Ir1 C53 C60 113.2(3) . . . yes
C54 C53 C60 123.2(4) . . . no
Ir1 C54 C53 71.5(3) . . . yes
Ir1 C54 C55 110.7(3) . . . yes
C53 C54 C55 124.1(4) . . . no
C54 C55 C56 113.2(3) . . . no
C55 C56 C57 112.4(3) . . . no
Ir1 C57 C56 114.8(3) . . . yes
Ir1 C57 C58 70.2(2) . . . yes
C56 C57 C58 122.5(4) . . . no
Ir1 C58 C57 70.3(2) . . . yes
Ir1 C58 C59 112.4(3) . . . yes
C57 C58 C59 124.2(4) . . . no
C58 C59 C60 112.8(3) . . . no
C53 C60 C59 112.5(4) . . . no
N2 C3 H3 125.00 . . . no
C2 C3 H3 125.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C5 C10 H10A 109.00 . . . no
C5 C10 H10B 110.00 . . . no
C5 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C7 C11 H11A 109.00 . . . no
C7 C11 H11B 109.00 . . . no
C7 C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C9 C12 H12A 109.00 . . . no
C9 C12 H12B 109.00 . . . no
C9 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 110.00 . . . no
P1 C13 H13A 111.00 . . . no
P1 C13 H13B 111.00 . . . no
N1 C13 H13A 110.00 . . . no
N1 C13 H13B 110.00 . . . no
H13A C13 H13B 109.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 119.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C20 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
N3 C27 H27 127.00 . . . no
C28 C27 H27 127.00 . . . no
N4 C28 H28 126.00 . . . no
C27 C28 H28 126.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C30 C35 H35A 110.00 . . . no
C30 C35 H35B 109.00 . . . no
C30 C35 H35C 110.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C32 C36 H36A 109.00 . . . no
C32 C36 H36B 109.00 . . . no
C32 C36 H36C 109.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 110.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 109.00 . . . no
C34 C37 H37C 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
P2 C38 H38A 111.00 . . . no
P2 C38 H38B 111.00 . . . no
N3 C38 H38A 111.00 . . . no
N3 C38 H38B 111.00 . . . no
H38A C38 H38B 109.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C39 C44 H44 120.00 . . . no
C43 C44 H44 120.00 . . . no
C45 C46 H46 120.00 . . . no
C47 C46 H46 120.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C45 C50 H50 120.00 . . . no
C49 C50 H50 120.00 . . . no
C52 C51 H51A 109.00 . . . no
C52 C51 H51B 109.00 . . . no
C52 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 110.00 . . . no
H51B C51 H51C 109.00 . . . no
Ir1 C53 H53 114.00 . . . no
C54 C53 H53 114.00 . . . no
C60 C53 H53 114.00 . . . no
Ir1 C54 H54 114.00 . . . no
C53 C54 H54 114.00 . . . no
C55 C54 H54 114.00 . . . no
C54 C55 H55A 109.00 . . . no
C54 C55 H55B 109.00 . . . no
C56 C55 H55A 109.00 . . . no
C56 C55 H55B 109.00 . . . no
H55A C55 H55B 108.00 . . . no
C55 C56 H56A 109.00 . . . no
C55 C56 H56B 109.00 . . . no
C57 C56 H56A 109.00 . . . no
C57 C56 H56B 109.00 . . . no
H56A C56 H56B 108.00 . . . no
Ir1 C57 H57 114.00 . . . no
C56 C57 H57 114.00 . . . no
C58 C57 H57 114.00 . . . no
Ir1 C58 H58 114.00 . . . no
C57 C58 H58 114.00 . . . no
C59 C58 H58 114.00 . . . no
C58 C59 H59A 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C60 C59 H59A 109.00 . . . no
C60 C59 H59B 109.00 . . . no
H59A C59 H59B 108.00 . . . no
C53 C60 H60A 109.00 . . . no
C53 C60 H60B 109.00 . . . no
C59 C60 H60A 109.00 . . . no
C59 C60 H60B 109.00 . . . no
H60A C60 H60B 108.00 . . . no
Cl2 C62 Cl5 111.7(3) . . . yes
Cl2 C62 H62A 109.00 . . . no
Cl2 C62 H62B 109.00 . . . no
Cl5 C62 H62A 109.00 . . . no
Cl5 C62 H62B 109.00 . . . no
H62A C62 H62B 108.00 . . . no
Cl3 C61 Cl4 112.8(2) . . . yes
Cl3 C61 H61A 109.00 . . . no
Cl3 C61 H61B 109.00 . . . no
Cl4 C61 H61A 109.00 . . . no
Cl4 C61 H61B 109.00 . . . no
H61A C61 H61B 108.00 . . . no

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
C1 Ir1 C58 C57 98.8(3) . . . . no
C53 Ir1 C58 C57 -100.6(3) . . . . no
C54 Ir1 C58 C57 -66.6(3) . . . . no
Cl1 Ir1 C58 C59 -51.4(5) . . . . no
C1 Ir1 C58 C59 -141.3(3) . . . . no
C53 Ir1 C58 C59 19.3(3) . . . . no
C54 Ir1 C58 C59 53.2(3) . . . . no
C57 Ir1 C58 C59 119.9(4) . . . . no
Cl1 Ir1 C1 N1 -67.7(3) . . . . no
C53 Ir1 C1 N1 28.4(5) . . . . no
C57 Ir1 C1 N1 130.7(3) . . . . no
C58 Ir1 C1 N1 91.6(3) . . . . no
Cl1 Ir1 C1 N2 119.3(3) . . . . no
C53 Ir1 C1 N2 -144.6(4) . . . . no
C57 Ir1 C1 N2 -42.3(3) . . . . no
C58 Ir1 C1 N2 -81.4(3) . . . . no
C57 Ir1 C54 C55 19.1(3) . . . . no
C58 Ir1 C54 C55 55.3(3) . . . . no
C1 Ir1 C53 C60 60.3(5) . . . . no
C54 Ir1 C53 C60 -118.8(4) . . . . no
C57 Ir1 C53 C60 -43.0(3) . . . . no
C58 Ir1 C53 C60 -4.3(3) . . . . no
C1 Ir1 C53 C54 179.1(3) . . . . no
C1 Ir1 C57 C56 159.7(3) . . . . no
C53 Ir1 C57 C56 -41.3(3) . . . . no
C54 Ir1 C57 C56 -4.7(3) . . . . no
C58 Ir1 C57 C56 -117.6(4) . . . . no
C1 Ir1 C57 C58 -82.7(3) . . . . no
Cl1 Ir1 C53 C54 -85.0(2) . . . . no
C57 Ir1 C54 C53 -101.2(3) . . . . no
C57 Ir1 C53 C54 75.8(2) . . . . no
C58 Ir1 C53 C54 114.5(2) . . . . no
Cl1 Ir1 C53 C60 156.2(3) . . . . no
C53 Ir1 C54 C55 120.4(4) . . . . no
Cl1 Ir1 C58 C57 -171.2(3) . . . . no
Cl1 Ir1 C54 C53 94.9(2) . . . . no
C53 Ir1 C57 C58 76.3(3) . . . . no
C58 Ir1 C54 C53 -65.0(3) . . . . no
Cl1 Ir1 C54 C55 -144.7(3) . . . . no
C54 Ir1 C57 C58 112.9(3) . . . . no
O2 Ru1 P2 C38 -124.46(14) . . . . no
P2 Ru1 C2 N1 95.9(2) . . . . no
C2 Ru1 P2 C39 -59.30(16) . . . . no
P1 Ru1 C2 C3 166.6(3) . . . . no
C2 Ru1 O2 C52 -12.1(4) . . . . no
O2 Ru1 P2 C45 -14.65(15) . . . . no
C2 Ru1 P2 C38 58.00(16) . . . . no
P1 Ru1 P2 C39 21.69(13) . . . . no
P1 Ru1 P2 C45 -111.21(13) . . . . no
O2 Ru1 P2 C39 118.25(14) . . . . no
C52 Ru1 C2 C3 84.3(4) . . . . no
P2 Ru1 C26 N3 26.3(2) . . . . no
C26 Ru1 O2 C52 93.8(2) . . . . no
P1 Ru1 C2 N1 -3.1(2) . . . . no
C2 Ru1 P2 C45 167.81(16) . . . . no
C26 Ru1 P2 C38 -30.25(15) . . . . no
C26 Ru1 P2 C39 -147.54(15) . . . . no
C26 Ru1 P2 C45 79.56(16) . . . . no
C52 Ru1 P2 C38 -120.56(18) . . . . no
P2 Ru1 C26 N4 -162.0(3) . . . . no
O1 Ru1 C26 N3 -164.6(2) . . . . no
P1 Ru1 C52 O1 -88.50(19) . . . . no
P1 Ru1 C52 O2 96.16(19) . . . . no
P2 Ru1 C52 O1 167.87(14) . . . . no
C52 Ru1 C2 N1 -85.4(3) . . . . no
O1 Ru1 C52 O2 -175.3(3) . . . . no
O2 Ru1 C52 O1 175.3(3) . . . . no
C2 Ru1 C52 O1 -10.2(3) . . . . no
C2 Ru1 C52 O2 174.43(19) . . . . no
C26 Ru1 C52 O1 84.8(2) . . . . no
C26 Ru1 C52 O2 -90.5(2) . . . . no
O2 Ru1 P1 C20 61.12(16) . . . . no
C2 Ru1 P1 C13 12.90(14) . . . . no
C2 Ru1 P1 C14 132.16(18) . . . . no
C2 Ru1 P1 C20 -98.92(17) . . . . no
C52 Ru1 P1 C13 143.79(14) . . . . no
C52 Ru1 P1 C14 -96.95(18) . . . . no
C52 Ru1 P1 C20 31.97(17) . . . . no
P1 Ru1 P2 C38 138.98(13) . . . . no
C26 Ru1 C2 N1 174.8(3) . . . . no
C26 Ru1 C2 C3 -15.6(3) . . . . no
C26 Ru1 O1 C52 -98.8(2) . . . . no
P1 Ru1 O2 C52 -84.6(2) . . . . no
P2 Ru1 O2 C52 174.88(19) . . . . no
O1 Ru1 O2 C52 2.68(19) . . . . no
O1 Ru1 P1 C13 114.31(12) . . . . no
O1 Ru1 C26 N4 7.1(3) . . . . no
O2 Ru1 C26 N3 136.3(2) . . . . no
O2 Ru1 C26 N4 -52.0(3) . . . . no
C2 Ru1 C26 N3 -63.6(2) . . . . no
C2 Ru1 C26 N4 108.2(3) . . . . no
C52 Ru1 P2 C39 122.15(17) . . . . no
C52 Ru1 P2 C45 -10.74(19) . . . . no
P1 Ru1 O1 C52 91.2(2) . . . . no
O2 Ru1 O1 C52 -2.67(19) . . . . no
C2 Ru1 O1 C52 172.1(2) . . . . no
O2 Ru1 P1 C13 172.94(12) . . . . no
P2 Ru1 C52 O2 -7.5(3) . . . . no
P2 Ru1 P1 C13 -75.25(11) . . . . no
P2 Ru1 P1 C14 44.01(16) . . . . no
P2 Ru1 P1 C20 172.93(14) . . . . no
O1 Ru1 P1 C14 -126.43(17) . . . . no
O1 Ru1 P1 C20 2.49(15) . . . . no
O1 Ru1 C2 N1 -90.5(2) . . . . no
O2 Ru1 P1 C14 -67.80(17) . . . . no
P2 Ru1 C2 C3 -94.5(3) . . . . no
O2 Ru1 C2 C3 92.0(4) . . . . no
O1 Ru1 C2 C3 79.2(3) . . . . no
O2 Ru1 C2 N1 -77.6(4) . . . . no
C52 Ru1 C26 N3 165.9(2) . . . . no
C52 Ru1 C26 N4 -22.4(3) . . . . no
C20 P1 C14 C15 68.9(4) . . . . no
Ru1 P1 C14 C19 23.5(4) . . . . no
C20 P1 C14 C19 -111.1(3) . . . . no
Ru1 P1 C13 N1 -21.4(2) . . . . no
C20 P1 C13 N1 101.0(2) . . . . no
C13 P1 C14 C15 -37.4(4) . . . . no
C13 P1 C14 C19 142.7(3) . . . . no
C14 P1 C20 C25 -149.3(3) . . . . no
C14 P1 C13 N1 -151.4(2) . . . . no
Ru1 P1 C20 C25 73.4(3) . . . . no
C14 P1 C20 C21 34.9(4) . . . . no
Ru1 P1 C14 C15 -156.6(3) . . . . no
C13 P1 C20 C21 143.8(3) . . . . no
C13 P1 C20 C25 -40.4(4) . . . . no
Ru1 P1 C20 C21 -102.5(3) . . . . no
C39 P2 C38 N3 166.1(2) . . . . no
Ru1 P2 C39 C40 -109.2(3) . . . . no
C38 P2 C39 C40 133.6(3) . . . . no
C38 P2 C39 C44 -53.3(3) . . . . no
C45 P2 C39 C44 -158.1(3) . . . . no
C38 P2 C45 C46 122.9(3) . . . . no
Ru1 P2 C39 C44 63.9(3) . . . . no
C45 P2 C39 C40 28.8(3) . . . . no
C39 P2 C45 C46 -130.3(3) . . . . no
Ru1 P2 C45 C50 -163.9(2) . . . . no
C45 P2 C38 N3 -87.2(2) . . . . no
Ru1 P2 C38 N3 34.4(2) . . . . no
C39 P2 C45 C50 54.1(3) . . . . no
Ru1 P2 C45 C46 11.7(4) . . . . no
C38 P2 C45 C50 -52.7(3) . . . . no
Ru1 O1 C52 C51 -173.1(3) . . . . no
Ru1 O1 C52 O2 4.7(3) . . . . no
Ru1 O2 C52 C51 173.2(3) . . . . no
Ru1 O2 C52 O1 -4.6(3) . . . . no
C2 N1 C13 P1 22.3(3) . . . . no
C2 N1 C1 Ir1 -173.7(2) . . . . no
C13 N1 C1 Ir1 9.8(4) . . . . no
C13 N1 C1 N2 -175.6(3) . . . . no
C2 N1 C1 N2 1.0(3) . . . . no
C1 N1 C2 C3 -1.5(3) . . . . no
C13 N1 C2 C3 175.3(3) . . . . no
C13 N1 C2 Ru1 -12.2(4) . . . . no
C1 N1 C2 Ru1 171.1(2) . . . . no
C1 N1 C13 P1 -161.4(3) . . . . no
C4 N2 C1 N1 175.6(3) . . . . no
C1 N2 C4 C9 115.5(4) . . . . no
C3 N2 C4 C9 -69.2(4) . . . . no
C4 N2 C1 Ir1 -10.3(5) . . . . no
C4 N2 C3 C2 -177.0(3) . . . . no
C3 N2 C1 N1 -0.1(3) . . . . no
C1 N2 C3 C2 -0.9(4) . . . . no
C1 N2 C4 C5 -71.7(5) . . . . no
C3 N2 C4 C5 103.6(4) . . . . no
C3 N2 C1 Ir1 174.1(2) . . . . no
C38 N3 C27 C28 -177.3(3) . . . . no
C38 N3 C26 Ru1 -8.9(4) . . . . no
C27 N3 C26 N4 -1.7(4) . . . . no
C26 N3 C27 C28 1.2(4) . . . . no
C27 N3 C38 P2 159.6(3) . . . . no
C26 N3 C38 P2 -18.7(4) . . . . no
C27 N3 C26 Ru1 172.5(2) . . . . no
C38 N3 C26 N4 176.9(3) . . . . no
C28 N4 C29 C30 -96.6(4) . . . . no
C28 N4 C29 C34 81.3(4) . . . . no
C26 N4 C29 C34 -101.2(4) . . . . no
C29 N4 C28 C27 176.9(3) . . . . no
C28 N4 C26 Ru1 -171.1(3) . . . . no
C26 N4 C28 C27 -1.0(4) . . . . no
C29 N4 C26 N3 -176.1(3) . . . . no
C26 N4 C29 C30 80.9(5) . . . . no
C28 N4 C26 N3 1.6(4) . . . . no
C29 N4 C26 Ru1 11.2(5) . . . . no
Ru1 C2 C3 N2 -169.7(2) . . . . no
N1 C2 C3 N2 1.3(3) . . . . no
N2 C4 C5 C6 -170.1(4) . . . . no
C5 C4 C9 C12 178.4(4) . . . . no
N2 C4 C9 C12 -8.9(5) . . . . no
C9 C4 C5 C6 2.5(6) . . . . no
C9 C4 C5 C10 -177.6(4) . . . . no
N2 C4 C5 C10 9.9(6) . . . . no
C5 C4 C9 C8 -1.9(5) . . . . no
N2 C4 C9 C8 170.8(3) . . . . no
C10 C5 C6 C7 -179.8(4) . . . . no
C4 C5 C6 C7 0.1(6) . . . . no
C5 C6 C7 C11 177.8(4) . . . . no
C5 C6 C7 C8 -3.2(7) . . . . no
C6 C7 C8 C9 3.9(7) . . . . no
C11 C7 C8 C9 -177.1(4) . . . . no
C7 C8 C9 C12 178.3(4) . . . . no
C7 C8 C9 C4 -1.4(6) . . . . no
C15 C14 C19 C18 2.0(6) . . . . no
P1 C14 C19 C18 -178.1(4) . . . . no
P1 C14 C15 C16 178.5(3) . . . . no
C19 C14 C15 C16 -1.5(6) . . . . no
C14 C15 C16 C17 -0.5(7) . . . . no
C15 C16 C17 C18 2.1(8) . . . . no
C16 C17 C18 C19 -1.6(8) . . . . no
C17 C18 C19 C14 -0.4(7) . . . . no
P1 C20 C21 C22 177.7(3) . . . . no
P1 C20 C25 C24 -178.5(3) . . . . no
C25 C20 C21 C22 1.8(6) . . . . no
C21 C20 C25 C24 -2.6(6) . . . . no
C20 C21 C22 C23 0.0(7) . . . . no
C21 C22 C23 C24 -0.9(7) . . . . no
C22 C23 C24 C25 0.1(7) . . . . no
C23 C24 C25 C20 1.6(7) . . . . no
N3 C27 C28 N4 -0.1(4) . . . . no
C30 C29 C34 C37 -176.5(4) . . . . no
N4 C29 C30 C35 -1.5(6) . . . . no
C34 C29 C30 C35 -179.2(4) . . . . no
C30 C29 C34 C33 1.9(6) . . . . no
N4 C29 C30 C31 177.4(4) . . . . no
C34 C29 C30 C31 -0.4(6) . . . . no
N4 C29 C34 C37 5.7(5) . . . . no
N4 C29 C34 C33 -175.9(3) . . . . no
C29 C30 C31 C32 -1.5(7) . . . . no
C35 C30 C31 C32 177.4(4) . . . . no
C30 C31 C32 C33 1.8(6) . . . . no
C30 C31 C32 C36 -176.7(4) . . . . no
C31 C32 C33 C34 -0.1(6) . . . . no
C36 C32 C33 C34 178.4(4) . . . . no
C32 C33 C34 C37 176.8(4) . . . . no
C32 C33 C34 C29 -1.7(5) . . . . no
C40 C39 C44 C43 -1.1(6) . . . . no
P2 C39 C40 C41 173.6(3) . . . . no
C44 C39 C40 C41 0.4(5) . . . . no
P2 C39 C44 C43 -174.3(3) . . . . no
C39 C40 C41 C42 1.1(6) . . . . no
C40 C41 C42 C43 -1.8(7) . . . . no
C41 C42 C43 C44 1.1(7) . . . . no
C42 C43 C44 C39 0.4(6) . . . . no
P2 C45 C50 C49 175.2(3) . . . . no
P2 C45 C46 C47 -175.6(3) . . . . no
C50 C45 C46 C47 0.0(6) . . . . no
C46 C45 C50 C49 -0.4(5) . . . . no
C45 C46 C47 C48 0.7(7) . . . . no
C46 C47 C48 C49 -1.0(7) . . . . no
C47 C48 C49 C50 0.6(7) . . . . no
C48 C49 C50 C45 0.1(6) . . . . no
Ir1 C53 C54 C55 -102.9(4) . . . . no
Ir1 C53 C60 C59 -11.5(4) . . . . no
C60 C53 C54 Ir1 105.8(4) . . . . no
C60 C53 C54 C55 2.9(7) . . . . no
C54 C53 C60 C59 -93.2(5) . . . . no
C53 C54 C55 C56 50.6(6) . . . . no
Ir1 C54 C55 C56 -30.5(4) . . . . no
C54 C55 C56 C57 27.2(5) . . . . no
C55 C56 C57 C58 -92.1(4) . . . . no
C55 C56 C57 Ir1 -10.6(5) . . . . no
C56 C57 C58 C59 3.2(6) . . . . no
Ir1 C57 C58 C59 -104.2(4) . . . . no
C56 C57 C58 Ir1 107.4(3) . . . . no
Ir1 C58 C59 C60 -31.4(4) . . . . no
C57 C58 C59 C60 49.3(5) . . . . no
C58 C59 C60 C53 27.7(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C11 H11B Cl3 0.9800 2.8000 3.659(4) 147.00 2_655 yes
C12 H12C N2 0.9800 2.4900 2.900(5) 105.00 . yes
C35 H35C O2 0.9800 2.4900 3.304(6) 141.00 . yes
C38 H38B Cl2 0.9900 2.7200 3.481(4) 134.00 2_656 yes
C46 H46 O2 0.9500 2.3200 3.232(5) 161.00 . yes
C53 H53 Cl2 1.0000 2.7900 3.734(5) 157.00 2_556 yes
C61 H61A O1 0.9900 2.4000 3.137(5) 131.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_compound_2d
_database_code_depnum_ccdc_archive 'CCDC 1860100'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#===============================================================================

# start Validation Reply Form 
_vrf_PLAT411_compound_2d         
;
PROBLEM: Short Inter H...H Contact H50 ..H62C 1.96 Ang.           
RESPONSE: This contact involves the fully disordered [Ir(cod)Cl]-moiety. As
the electron densities for the cod-group of the minor layer were too small for
an independent refinement, it was restrained to the same geometry as the major
layer and therefore such contacts may arise. The overall structure is still
unambiguous.
;
# end Validation Reply Form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H65 Cl Ir N2 O2 P3 Ru'
_chemical_formula_structural     ?
_chemical_formula_sum            'C62 H65 Cl Ir N2 O2 P3 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1291.81
_chemical_compound_source        'see text'

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'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 ' 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'
P P 0.1023 0.0942 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.0683(8)
_cell_length_b                   13.5766(10)
_cell_length_c                   18.7301(13)
_cell_angle_alpha                76.489(2)
_cell_angle_beta                 83.192(2)
_cell_angle_gamma                77.258(2)
_cell_volume                     2903.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.5651
_cell_measurement_theta_max      26.5123
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.094
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    2.722
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20 s per frame
dx                                  40 mm
2273 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            100821
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             11416
# number of observed reflections (> n sig(I))
_reflns_number_gt                10495
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0196P)²+11.0962P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         11416
_refine_ls_number_parameters     744
_refine_ls_number_restraints     375
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.089

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir Uani 0.90175(2) 0.42275(2) 0.27394(2) 0.870(1) 0.0254(1) d DUP A 1
Ir1A Ir Uani 0.86308(16) 0.41522(10) 0.24184(12) 0.130(1) 0.0344(5) d DUP A 2
Ru1 Ru Uani 0.49943(2) 0.80237(2) 0.25781(2) 1.000 0.0203(1) d . . .
Cl1 Cl Uani 0.90629(11) 0.47194(10) 0.38608(7) 0.870(1) 0.0353(4) d DUP A 1
Cl1A Cl Uani 0.7135(8) 0.3829(7) 0.1864(6) 0.130(1) 0.055(3) d DUP A 2
P1 P Uani 0.47391(8) 0.69113(7) 0.36743(6) 1.000 0.0229(3) d . . .
P2 P Uani 0.33745(8) 0.93778(7) 0.25775(6) 1.000 0.0240(3) d . . .
P3 P Uani 0.58456(8) 0.89771(7) 0.30823(5) 1.000 0.0215(3) d . . .
O1 O Uani 0.4329(2) 0.7426(2) 0.17279(16) 1.000 0.0326(9) d . . .
O2 O Uani 0.5197(2) 0.8732(2) 0.14121(15) 1.000 0.0269(8) d . . .
N1 N Uani 0.6977(3) 0.6019(2) 0.26344(18) 1.000 0.0247(9) d . . .
N2 N Uani 0.8291(3) 0.6498(2) 0.18541(18) 1.000 0.0248(9) d . . .
C1 C Uani 0.8037(3) 0.5669(3) 0.2348(2) 1.000 0.0274(11) d . . .
C2 C Uani 0.6546(3) 0.7076(3) 0.2351(2) 1.000 0.0233(11) d . . .
C3 C Uani 0.7395(3) 0.7357(3) 0.1856(2) 1.000 0.0240(11) d . . .
C4 C Uani 0.6332(3) 0.5345(3) 0.3166(2) 1.000 0.0309(13) d . . .
C5 C Uani 0.5912(3) 0.5776(3) 0.3848(2) 1.000 0.0267(11) d . . .
C6 C Uani 0.3577(3) 0.6220(3) 0.3700(2) 1.000 0.0275(11) d . . .
C7 C Uani 0.3429(4) 0.5916(3) 0.3063(3) 1.000 0.0350(12) d . . .
C8 C Uani 0.2619(4) 0.5328(4) 0.3061(3) 1.000 0.0436(17) d . . .
C9 C Uani 0.1948(4) 0.5055(4) 0.3688(3) 1.000 0.0440(16) d . . .
C10 C Uani 0.2061(4) 0.5365(4) 0.4316(3) 1.000 0.0404(14) d . . .
C11 C Uani 0.2889(3) 0.5941(3) 0.4332(2) 1.000 0.0319(12) d . . .
C12 C Uani 0.4504(3) 0.7266(3) 0.4581(2) 1.000 0.0257(11) d . . .
C13 C Uani 0.5187(4) 0.6760(3) 0.5161(2) 1.000 0.0308(12) d . . .
C14 C Uani 0.4956(4) 0.7030(4) 0.5842(2) 1.000 0.0379(16) d . . .
C15 C Uani 0.4048(4) 0.7803(4) 0.5959(2) 1.000 0.0381(16) d . . .
C16 C Uani 0.3366(4) 0.8321(4) 0.5390(2) 1.000 0.0373(12) d . . .
C17 C Uani 0.3589(4) 0.8052(3) 0.4709(2) 1.000 0.0319(12) d . . .
C18 C Uani 0.9306(3) 0.6527(3) 0.1378(2) 1.000 0.0261(11) d . . .
C19 C Uani 0.9319(4) 0.6350(3) 0.0675(2) 1.000 0.0307(12) d . . .
C20 C Uani 1.0315(4) 0.6395(3) 0.0223(2) 1.000 0.0356(12) d . . .
C21 C Uani 1.1277(4) 0.6601(3) 0.0448(2) 1.000 0.0330(12) d . . .
C22 C Uani 1.1223(4) 0.6783(3) 0.1151(2) 1.000 0.0323(12) d . . .
C23 C Uani 1.0249(3) 0.6759(3) 0.1624(2) 1.000 0.0297(12) d . . .
C24 C Uani 0.8273(4) 0.6124(4) 0.0422(3) 1.000 0.0423(16) d . . .
C25 C Uani 1.2336(4) 0.6628(4) -0.0057(3) 1.000 0.0450(17) d . . .
C26 C Uani 1.0184(4) 0.6987(4) 0.2381(3) 1.000 0.0402(17) d . . .
C27 C Uani 0.3929(3) 1.0475(3) 0.2730(3) 1.000 0.0320(13) d . . .
C28 C Uani 0.4775(3) 1.0070(3) 0.3329(2) 1.000 0.0303(13) d . . .
C29 C Uani 0.2089(3) 0.9321(3) 0.3208(2) 1.000 0.0240(11) d . . .
C30 C Uani 0.1631(3) 0.8437(3) 0.3321(2) 1.000 0.0280(11) d . . .
C31 C Uani 0.0656(3) 0.8328(4) 0.3785(2) 1.000 0.0326(12) d . . .
C32 C Uani 0.0139(4) 0.9101(4) 0.4149(2) 1.000 0.0358(14) d . . .
C33 C Uani 0.0585(4) 0.9970(4) 0.4051(2) 1.000 0.0390(14) d . . .
C34 C Uani 0.1555(4) 1.0090(3) 0.3582(2) 1.000 0.0306(12) d . . .
C35 C Uani 0.2701(3) 0.9884(3) 0.1697(2) 1.000 0.0268(11) d . . .
C36 C Uani 0.2047(5) 0.9303(5) 0.1493(3) 1.000 0.0553(19) d . . .
C37 C Uani 0.1525(4) 0.9618(5) 0.0833(3) 1.000 0.0553(19) d . . .
C38 C Uani 0.1659(4) 1.0541(4) 0.0365(3) 1.000 0.0477(17) d . . .
C39 C Uani 0.2316(7) 1.1101(5) 0.0568(3) 1.000 0.079(3) d . . .
C40 C Uani 0.2832(5) 1.0787(4) 0.1235(3) 1.000 0.0583(19) d . . .
C41 C Uani 0.6888(3) 0.9614(3) 0.2441(2) 1.000 0.0243(11) d . . .
C42 C Uani 0.8000(4) 0.9554(3) 0.2618(3) 1.000 0.0344(12) d . . .
C43 C Uani 0.8793(4) 0.9948(4) 0.2092(3) 1.000 0.0416(16) d . . .
C44 C Uani 0.8488(4) 1.0454(4) 0.1393(3) 1.000 0.0436(17) d . . .
C45 C Uani 0.7391(4) 1.0548(3) 0.1221(2) 1.000 0.0353(12) d . . .
C46 C Uani 0.6609(3) 1.0114(3) 0.1723(2) 1.000 0.0282(11) d . . .
C47 C Uani 0.6651(3) 0.8452(3) 0.3901(2) 1.000 0.0241(11) d . . .
C48 C Uani 0.7516(3) 0.7577(3) 0.3901(2) 1.000 0.0250(11) d . . .
C49 C Uani 0.8173(4) 0.7168(3) 0.4502(2) 1.000 0.0336(12) d . . .
C50 C Uani 0.7973(4) 0.7632(4) 0.5104(3) 1.000 0.0426(16) d . . .
C51 C Uani 0.7124(5) 0.8494(4) 0.5107(3) 1.000 0.0442(16) d . . .
C52 C Uani 0.6461(4) 0.8910(4) 0.4510(2) 1.000 0.0335(12) d . . .
C53 C Uani 0.4722(3) 0.8091(3) 0.1230(2) 1.000 0.0316(12) d . . .
C54 C Uani 0.4635(5) 0.8134(5) 0.0430(3) 1.000 0.0502(17) d . . .
C55 C Uani 0.9470(5) 0.3843(4) 0.1710(3) 0.870(1) 0.0370(14) d DUP A 1
C55A C Uani 0.9413(14) 0.4341(13) 0.3302(8) 0.130(1) 0.033(3) d DUP A 2
C56 C Uani 0.8376(5) 0.3645(4) 0.1975(3) 0.870(1) 0.0363(12) d DUP A 1
C56A C Uani 1.0175(10) 0.4402(13) 0.2664(10) 0.130(1) 0.034(3) d DUP A 2
C57 C Uani 0.8088(5) 0.2595(4) 0.2313(3) 0.870(1) 0.0434(16) d DUP A 1
C57A C Uani 1.1176(12) 0.3520(19) 0.2581(16) 0.130(1) 0.040(3) d DUP A 2
C58 C Uani 0.8915(5) 0.1944(4) 0.2881(3) 0.870(1) 0.0374(16) d DUP A 1
C58A C Uani 1.0913(14) 0.272(2) 0.221(2) 0.130(1) 0.041(3) d DUP A 2
C59 C Uani 0.9390(4) 0.2602(4) 0.3274(3) 0.870(1) 0.0325(12) d DUP A 1
C59A C Uani 0.9665(13) 0.2671(10) 0.2338(11) 0.130(1) 0.0399(17) d DUP A 2
C60 C Uani 1.0410(4) 0.2946(4) 0.3052(3) 0.870(1) 0.0356(12) d DUP A 1
C60A C Uani 0.8985(16) 0.2541(8) 0.2994(9) 0.130(1) 0.039(2) d DUP A 2
C61 C Uani 1.1172(5) 0.2748(5) 0.2376(3) 0.870(1) 0.0462(17) d DUP A 1
C61A C Uani 0.944(3) 0.2442(14) 0.3732(11) 0.130(1) 0.040(3) d DUP A 2
C62 C Uani 1.0521(5) 0.2977(4) 0.1695(3) 0.870(1) 0.0469(17) d DUP A 1
C62A C Uani 0.938(3) 0.3447(16) 0.3958(8) 0.130(1) 0.037(3) d DUP A 2
H3 H Uiso 0.73860 0.80290 0.15570 1.000 0.0290 c RU . .
H4A H Uiso 0.68220 0.46530 0.33100 1.000 0.0370 c RU . .
H4B H Uiso 0.56710 0.52650 0.29330 1.000 0.0370 c RU . .
H5A H Uiso 0.65530 0.59730 0.40290 1.000 0.0320 c RU . .
H5B H Uiso 0.56490 0.52300 0.42390 1.000 0.0320 c RU . .
H7 H Uiso 0.38850 0.61120 0.26250 1.000 0.0410 c RU . .
H8 H Uiso 0.25310 0.51160 0.26260 1.000 0.0520 c RU . .
H9 H Uiso 0.14010 0.46490 0.36880 1.000 0.0530 c RU . .
H10 H Uiso 0.15760 0.51900 0.47430 1.000 0.0480 c RU . .
H11 H Uiso 0.29790 0.61380 0.47730 1.000 0.0380 c RU . .
H13 H Uiso 0.58170 0.62240 0.50900 1.000 0.0370 c RU . .
H14 H Uiso 0.54300 0.66780 0.62310 1.000 0.0460 c RU . .
H15 H Uiso 0.38910 0.79800 0.64280 1.000 0.0460 c RU . .
H16 H Uiso 0.27430 0.88620 0.54650 1.000 0.0450 c RU . .
H17 H Uiso 0.31110 0.84090 0.43220 1.000 0.0390 c RU . .
H20 H Uiso 1.03360 0.62790 -0.02600 1.000 0.0420 c RU . .
H22 H Uiso 1.18740 0.69280 0.13140 1.000 0.0390 c RU . .
H24A H Uiso 0.84330 0.60140 -0.00820 1.000 0.0640 c RU . .
H24B H Uiso 0.76360 0.67110 0.04340 1.000 0.0640 c RU . .
H24C H Uiso 0.80740 0.55010 0.07490 1.000 0.0640 c RU . .
H25A H Uiso 1.29800 0.65940 0.02280 1.000 0.0680 c RU . .
H25B H Uiso 1.22310 0.72720 -0.04330 1.000 0.0680 c RU . .
H25C H Uiso 1.24900 0.60370 -0.02950 1.000 0.0680 c RU . .
H26A H Uiso 1.09330 0.70680 0.24830 1.000 0.0610 c RU . .
H26B H Uiso 0.99500 0.64150 0.27500 1.000 0.0610 c RU . .
H26C H Uiso 0.96260 0.76270 0.24020 1.000 0.0610 c RU . .
H27A H Uiso 0.43110 1.08060 0.22680 1.000 0.0380 c RU . .
H27B H Uiso 0.32920 1.09980 0.28850 1.000 0.0380 c RU . .
H28A H Uiso 0.43690 0.98380 0.38090 1.000 0.0360 c RU . .
H28B H Uiso 0.51550 1.06280 0.33710 1.000 0.0360 c RU . .
H30 H Uiso 0.19910 0.78990 0.30760 1.000 0.0330 c RU . .
H31 H Uiso 0.03480 0.77230 0.38500 1.000 0.0390 c RU . .
H32 H Uiso -0.05260 0.90300 0.44680 1.000 0.0430 c RU . .
H33 H Uiso 0.02290 1.04980 0.43060 1.000 0.0470 c RU . .
H34 H Uiso 0.18530 1.06990 0.35170 1.000 0.0370 c RU . .
H36 H Uiso 0.19480 0.86680 0.18120 1.000 0.0660 c RU . .
H37 H Uiso 0.10780 0.92000 0.07030 1.000 0.0670 c RU . .
H38 H Uiso 0.12990 1.07750 -0.00860 1.000 0.0570 c RU . .
H39 H Uiso 0.24300 1.17300 0.02470 1.000 0.0950 c RU . .
H40 H Uiso 0.32760 1.12080 0.13650 1.000 0.0700 c RU . .
H42 H Uiso 0.82150 0.92400 0.31040 1.000 0.0410 c RU . .
H43 H Uiso 0.95550 0.98680 0.22140 1.000 0.0500 c RU . .
H44 H Uiso 0.90290 1.07340 0.10370 1.000 0.0520 c RU . .
H45 H Uiso 0.71670 1.09180 0.07470 1.000 0.0420 c RU . .
H46 H Uiso 0.58680 1.01540 0.15790 1.000 0.0340 c RU . .
H48 H Uiso 0.76550 0.72600 0.34890 1.000 0.0300 c RU . .
H49 H Uiso 0.87580 0.65710 0.45010 1.000 0.0400 c RU . .
H50 H Uiso 0.84240 0.73530 0.55140 1.000 0.0510 c RU . .
H51 H Uiso 0.69900 0.88070 0.55210 1.000 0.0530 c RU . .
H52 H Uiso 0.58770 0.95060 0.45170 1.000 0.0400 c RU . .
H54A H Uiso 0.47260 0.88160 0.01410 1.000 0.0750 c RU . .
H54B H Uiso 0.38880 0.80120 0.03610 1.000 0.0750 c RU . .
H54C H Uiso 0.52350 0.76010 0.02670 1.000 0.0750 c RU . .
H55 H Uiso 0.94670 0.44510 0.12890 0.870(1) 0.0440 c RUP A 1
H55A H Uiso 0.91100 0.50290 0.34330 0.130(1) 0.0390 c RUP A 2
H56 H Uiso 0.77450 0.41460 0.17050 0.870(1) 0.0440 c RUP A 1
H56A H Uiso 1.03270 0.51090 0.24430 0.130(1) 0.0400 c RUP A 2
H57A H Uiso 0.81020 0.22180 0.19180 0.870(1) 0.0520 c RUP A 1
H57B H Uiso 0.73070 0.26930 0.25520 0.870(1) 0.0520 c RUP A 1
H57C H Uiso 1.18120 0.38150 0.22910 0.130(1) 0.0480 c RUP A 2
H57D H Uiso 1.14360 0.31680 0.30760 0.130(1) 0.0480 c RUP A 2
H58A H Uiso 0.85160 0.14640 0.32480 0.870(1) 0.0450 c RUP A 1
H58B H Uiso 0.95520 0.15240 0.26310 0.870(1) 0.0450 c RUP A 1
H58C H Uiso 1.11170 0.29030 0.16760 0.130(1) 0.0500 c RUP A 2
H58D H Uiso 1.13770 0.20330 0.24110 0.130(1) 0.0500 c RUP A 2
H59 H Uiso 0.92070 0.24630 0.38190 0.870(1) 0.0390 c RUP A 1
H59A H Uiso 0.94100 0.23730 0.19600 0.130(1) 0.0480 c RUP A 2
H60 H Uiso 1.08260 0.30040 0.34660 0.870(1) 0.0430 c RUP A 1
H60A H Uiso 0.83660 0.21530 0.30060 0.130(1) 0.0470 c RUP A 2
H61A H Uiso 1.17550 0.31830 0.22870 0.870(1) 0.0550 c RUP A 1
H61B H Uiso 1.15730 0.20160 0.24700 0.870(1) 0.0550 c RUP A 1
H61C H Uiso 0.90120 0.20070 0.41140 0.130(1) 0.0480 c RUP A 2
H61D H Uiso 1.02470 0.20750 0.37180 0.130(1) 0.0480 c RUP A 2
H62A H Uiso 1.02800 0.23430 0.16530 0.870(1) 0.0560 c RUP A 1
H62B H Uiso 1.10300 0.31790 0.12550 0.870(1) 0.0560 c RUP A 1
H62C H Uiso 1.00270 0.33770 0.42580 0.130(1) 0.0450 c RUP A 2
H62D H Uiso 0.86670 0.36000 0.42690 0.130(1) 0.0450 c RUP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3579(13) . . yes
Ir1 C1 2.069(4) . . yes
Ir1 C55 2.094(5) . . yes
Ir1 C56 2.082(6) . . yes
Ir1 C59 2.171(5) . . yes
Ir1 C60 2.159(5) . . yes
Ir1A Cl1A 2.353(10) . . yes
Ir1A C1 2.004(4) . . yes
Ir1A C55A 2.091(16) . . yes
Ir1A C56A 2.087(14) . . yes
Ir1A C59A 2.148(14) . . yes
Ir1A C60A 2.174(13) . . yes
Ru1 P1 2.2798(11) . . yes
Ru1 P2 2.3697(10) . . yes
Ru1 P3 2.2384(10) . . yes
Ru1 O1 2.244(3) . . yes
Ru1 O2 2.179(3) . . yes
Ru1 C2 2.085(4) . . yes
P1 C5 1.843(4) . . yes
P1 C6 1.842(4) . . yes
P1 C12 1.845(4) . . yes
P2 C27 1.853(4) . . yes
P2 C29 1.839(4) . . yes
P2 C35 1.842(4) . . yes
P3 C28 1.849(4) . . yes
P3 C41 1.846(4) . . yes
P3 C47 1.828(4) . . yes
O1 C53 1.265(5) . . yes
O2 C53 1.268(5) . . yes
N1 C1 1.356(5) . . yes
N1 C2 1.411(5) . . yes
N1 C4 1.463(5) . . yes
N2 C1 1.347(5) . . yes
N2 C3 1.405(5) . . yes
N2 C18 1.429(5) . . yes
C2 C3 1.355(5) . . no
C4 C5 1.515(5) . . no
C6 C7 1.392(6) . . no
C6 C11 1.389(5) . . no
C7 C8 1.393(7) . . no
C8 C9 1.370(8) . . no
C9 C10 1.369(8) . . no
C10 C11 1.405(6) . . no
C12 C13 1.395(6) . . no
C12 C17 1.397(6) . . no
C13 C14 1.389(6) . . no
C14 C15 1.376(7) . . no
C15 C16 1.382(6) . . no
C16 C17 1.388(6) . . no
C18 C19 1.390(5) . . no
C18 C23 1.399(5) . . no
C19 C20 1.390(6) . . no
C19 C24 1.514(7) . . no
C20 C21 1.385(7) . . no
C21 C22 1.387(5) . . no
C21 C25 1.499(7) . . no
C22 C23 1.387(6) . . no
C23 C26 1.510(7) . . no
C27 C28 1.529(6) . . no
C29 C30 1.392(6) . . no
C29 C34 1.391(6) . . no
C30 C31 1.391(5) . . no
C31 C32 1.379(7) . . no
C32 C33 1.368(7) . . no
C33 C34 1.394(6) . . no
C35 C36 1.370(7) . . no
C35 C40 1.354(7) . . no
C36 C37 1.388(8) . . no
C37 C38 1.381(8) . . no
C38 C39 1.351(9) . . no
C39 C40 1.396(8) . . no
C41 C42 1.401(6) . . no
C41 C46 1.401(5) . . no
C42 C43 1.389(7) . . no
C43 C44 1.380(8) . . no
C44 C45 1.371(7) . . no
C45 C46 1.378(6) . . no
C47 C48 1.398(6) . . no
C47 C52 1.395(6) . . no
C48 C49 1.389(6) . . no
C49 C50 1.388(7) . . no
C50 C51 1.376(8) . . no
C51 C52 1.388(7) . . no
C53 C54 1.501(7) . . no
C55 C56 1.414(9) . . no
C55 C62 1.530(8) . . no
C55A C62A 1.52(2) . . no
C55A C56A 1.42(2) . . no
C56 C57 1.516(8) . . no
C56A C57A 1.52(3) . . no
C57 C58 1.527(8) . . no
C57A C58A 1.52(4) . . no
C58 C59 1.517(8) . . no
C58A C59A 1.51(3) . . no
C59 C60 1.396(7) . . no
C59A C60A 1.39(3) . . no
C60 C61 1.515(8) . . no
C60A C61A 1.51(3) . . no
C61 C62 1.512(8) . . no
C61A C62A 1.51(3) . . no
C3 H3 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C55 H55 1.0000 . . no
C55A H55A 1.0000 . . no
C56 H56 1.0000 . . no
C56A H56A 1.0000 . . no
C57 H57A 0.9900 . . no
C57 H57B 0.9900 . . no
C57A H57C 0.9900 . . no
C57A H57D 0.9900 . . no
C58 H58A 0.9900 . . no
C58 H58B 0.9900 . . no
C58A H58D 0.9900 . . no
C58A H58C 0.9900 . . no
C59 H59 1.0000 . . no
C59A H59A 1.0000 . . no
C60 H60 1.0000 . . no
C60A H60A 1.0000 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C61A H61C 0.9900 . . no
C61A H61D 0.9900 . . no
C62 H62A 0.9900 . . no
C62 H62B 0.9900 . . no
C62A H62C 0.9900 . . no
C62A H62D 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 C1 88.85(11) . . . yes
Cl1 Ir1 C55 163.29(17) . . . yes
Cl1 Ir1 C56 156.85(17) . . . yes
Cl1 Ir1 C59 91.29(15) . . . yes
Cl1 Ir1 C60 89.48(15) . . . yes
C1 Ir1 C55 95.98(18) . . . yes
C1 Ir1 C56 89.48(19) . . . yes
C1 Ir1 C59 157.81(17) . . . yes
C1 Ir1 C60 164.54(17) . . . yes
C55 Ir1 C56 39.6(2) . . . yes
C55 Ir1 C59 90.2(2) . . . yes
C55 Ir1 C60 81.6(2) . . . yes
C56 Ir1 C59 81.8(2) . . . yes
C56 Ir1 C60 98.0(2) . . . yes
C59 Ir1 C60 37.61(19) . . . yes
Cl1A Ir1A C1 97.2(3) . . . yes
Cl1A Ir1A C55A 154.3(5) . . . yes
Cl1A Ir1A C56A 166.0(6) . . . yes
Cl1A Ir1A C59A 91.7(5) . . . yes
Cl1A Ir1A C60A 89.6(5) . . . yes
C1 Ir1A C55A 81.0(5) . . . yes
C1 Ir1A C56A 86.7(5) . . . yes
C1 Ir1A C59A 164.5(5) . . . yes
C1 Ir1A C60A 154.3(4) . . . yes
C55A Ir1A C56A 39.7(7) . . . yes
C55A Ir1A C59A 96.3(7) . . . yes
C55A Ir1A C60A 82.2(6) . . . yes
C56A Ir1A C59A 81.7(6) . . . yes
C56A Ir1A C60A 92.6(7) . . . yes
C59A Ir1A C60A 37.6(7) . . . yes
P1 Ru1 P2 103.31(4) . . . yes
P1 Ru1 P3 92.91(4) . . . yes
P1 Ru1 O1 106.34(8) . . . yes
P1 Ru1 O2 164.47(8) . . . yes
P1 Ru1 C2 90.47(11) . . . yes
P1 Ru1 C53 135.55(9) . . . yes
P2 Ru1 P3 85.51(4) . . . yes
P2 Ru1 O1 92.27(7) . . . yes
P2 Ru1 O2 83.95(7) . . . yes
P2 Ru1 C2 166.08(11) . . . yes
P2 Ru1 C53 88.67(9) . . . yes
P3 Ru1 O1 160.59(8) . . . yes
P3 Ru1 O2 101.42(7) . . . yes
P3 Ru1 C2 91.90(11) . . . yes
P3 Ru1 C53 131.02(9) . . . yes
O1 Ru1 O2 59.18(10) . . . yes
O1 Ru1 C2 85.62(12) . . . yes
O1 Ru1 C53 29.58(11) . . . yes
O2 Ru1 C2 83.16(12) . . . yes
O2 Ru1 C53 29.63(11) . . . yes
C2 Ru1 C53 82.71(13) . . . yes
Ru1 P1 C5 113.44(12) . . . yes
Ru1 P1 C6 113.41(12) . . . yes
Ru1 P1 C12 124.95(13) . . . yes
C5 P1 C6 98.02(18) . . . yes
C5 P1 C12 100.94(17) . . . yes
C6 P1 C12 102.12(17) . . . yes
Ru1 P2 C27 104.72(13) . . . yes
Ru1 P2 C29 125.44(13) . . . yes
Ru1 P2 C35 115.83(13) . . . yes
C27 P2 C29 105.1(2) . . . yes
C27 P2 C35 104.3(2) . . . yes
C29 P2 C35 99.38(17) . . . yes
Ru1 P3 C28 109.42(13) . . . yes
Ru1 P3 C41 113.60(13) . . . yes
Ru1 P3 C47 123.22(13) . . . yes
C28 P3 C41 103.59(18) . . . yes
C28 P3 C47 103.88(17) . . . yes
C41 P3 C47 101.07(17) . . . yes
Ru1 O1 C53 89.3(2) . . . yes
Ru1 O2 C53 92.2(2) . . . yes
C1 N1 C2 113.8(3) . . . yes
C1 N1 C4 122.6(3) . . . yes
C2 N1 C4 123.6(3) . . . yes
C1 N2 C3 110.3(3) . . . yes
C1 N2 C18 126.4(3) . . . yes
C3 N2 C18 123.4(3) . . . yes
Ir1 C1 N1 124.1(3) . . . yes
Ir1 C1 N2 131.4(3) . . . yes
Ir1A C1 N1 120.7(3) . . . yes
Ir1A C1 N2 131.1(3) . . . yes
N1 C1 N2 104.0(3) . . . yes
Ru1 C2 N1 131.0(3) . . . yes
Ru1 C2 C3 126.3(3) . . . yes
N1 C2 C3 102.7(3) . . . yes
N2 C3 C2 109.2(3) . . . yes
N1 C4 C5 111.7(3) . . . yes
P1 C5 C4 112.5(3) . . . yes
P1 C6 C7 117.9(3) . . . yes
P1 C6 C11 123.2(3) . . . yes
C7 C6 C11 118.9(4) . . . no
C6 C7 C8 120.7(5) . . . no
C7 C8 C9 119.9(5) . . . no
C8 C9 C10 120.4(5) . . . no
C9 C10 C11 120.5(5) . . . no
C6 C11 C10 119.7(4) . . . no
P1 C12 C13 122.7(3) . . . yes
P1 C12 C17 119.5(3) . . . yes
C13 C12 C17 117.8(3) . . . no
C12 C13 C14 120.7(4) . . . no
C13 C14 C15 120.7(4) . . . no
C14 C15 C16 119.5(4) . . . no
C15 C16 C17 120.1(5) . . . no
C12 C17 C16 121.2(4) . . . no
N2 C18 C19 119.0(4) . . . yes
N2 C18 C23 119.2(3) . . . yes
C19 C18 C23 121.7(4) . . . no
C18 C19 C20 117.6(4) . . . no
C18 C19 C24 120.3(4) . . . no
C20 C19 C24 122.2(4) . . . no
C19 C20 C21 122.7(4) . . . no
C20 C21 C22 117.8(4) . . . no
C20 C21 C25 120.7(4) . . . no
C22 C21 C25 121.5(4) . . . no
C21 C22 C23 122.1(4) . . . no
C18 C23 C22 118.1(3) . . . no
C18 C23 C26 120.1(4) . . . no
C22 C23 C26 121.9(4) . . . no
P2 C27 C28 108.9(3) . . . yes
P3 C28 C27 108.8(3) . . . yes
P2 C29 C30 117.2(3) . . . yes
P2 C29 C34 124.7(3) . . . yes
C30 C29 C34 118.1(4) . . . no
C29 C30 C31 121.2(4) . . . no
C30 C31 C32 119.7(4) . . . no
C31 C32 C33 119.9(4) . . . no
C32 C33 C34 120.8(4) . . . no
C29 C34 C33 120.3(4) . . . no
P2 C35 C36 118.0(3) . . . yes
P2 C35 C40 123.8(4) . . . yes
C36 C35 C40 118.2(4) . . . no
C35 C36 C37 121.8(5) . . . no
C36 C37 C38 119.7(5) . . . no
C37 C38 C39 118.0(5) . . . no
C38 C39 C40 122.2(6) . . . no
C35 C40 C39 120.1(5) . . . no
P3 C41 C42 122.8(3) . . . yes
P3 C41 C46 119.9(3) . . . yes
C42 C41 C46 117.1(4) . . . no
C41 C42 C43 120.8(5) . . . no
C42 C43 C44 120.7(5) . . . no
C43 C44 C45 118.9(5) . . . no
C44 C45 C46 121.2(4) . . . no
C41 C46 C45 121.1(4) . . . no
P3 C47 C48 118.2(3) . . . yes
P3 C47 C52 122.6(3) . . . yes
C48 C47 C52 119.2(4) . . . no
C47 C48 C49 120.3(4) . . . no
C48 C49 C50 119.9(4) . . . no
C49 C50 C51 120.1(5) . . . no
C50 C51 C52 120.6(5) . . . no
C47 C52 C51 120.0(5) . . . no
Ru1 C53 O1 61.09(19) . . . yes
Ru1 C53 O2 58.19(19) . . . yes
Ru1 C53 C54 176.6(3) . . . yes
O1 C53 O2 119.2(3) . . . yes
O1 C53 C54 121.2(4) . . . yes
O2 C53 C54 119.6(4) . . . yes
Ir1 C55 C56 69.8(3) . . . yes
Ir1 C55 C62 114.2(4) . . . yes
C56 C55 C62 122.4(5) . . . no
C56A C55A C62A 129.0(18) . . . no
Ir1A C55A C62A 111.6(14) . . . yes
Ir1A C55A C56A 70.0(9) . . . yes
C55 C56 C57 126.2(5) . . . no
Ir1 C56 C57 111.5(4) . . . yes
Ir1 C56 C55 70.6(3) . . . yes
C55A C56A C57A 121.3(18) . . . no
Ir1A C56A C57A 113.4(12) . . . yes
Ir1A C56A C55A 70.3(9) . . . yes
C56 C57 C58 112.5(5) . . . no
C56A C57A C58A 114.4(15) . . . no
C57 C58 C59 112.3(4) . . . no
C57A C58A C59A 111(2) . . . no
Ir1 C59 C60 70.8(3) . . . yes
C58 C59 C60 124.2(5) . . . no
Ir1 C59 C58 111.9(4) . . . yes
C58A C59A C60A 130(2) . . . no
Ir1A C59A C60A 72.2(8) . . . yes
Ir1A C59A C58A 111.3(13) . . . yes
Ir1 C60 C61 109.8(4) . . . yes
C59 C60 C61 125.0(5) . . . no
Ir1 C60 C59 71.7(3) . . . yes
C59A C60A C61A 122(2) . . . no
Ir1A C60A C61A 110.3(10) . . . yes
Ir1A C60A C59A 70.2(8) . . . yes
C60 C61 C62 112.8(5) . . . no
C60A C61A C62A 115.3(16) . . . no
C55 C62 C61 112.3(5) . . . no
C55A C62A C61A 112.3(14) . . . no
N2 C3 H3 125.00 . . . no
C2 C3 H3 125.00 . . . no
N1 C4 H4A 109.00 . . . no
N1 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
C5 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
P1 C5 H5A 109.00 . . . no
P1 C5 H5B 109.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C6 C11 H11 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C12 C17 H17 119.00 . . . no
C16 C17 H17 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C19 C24 H24A 109.00 . . . no
C19 C24 H24B 109.00 . . . no
C19 C24 H24C 110.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 110.00 . . . no
C21 C25 H25A 109.00 . . . no
C21 C25 H25B 109.00 . . . no
C21 C25 H25C 110.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 110.00 . . . no
C23 C26 H26A 110.00 . . . no
C23 C26 H26B 110.00 . . . no
C23 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
P2 C27 H27A 110.00 . . . no
P2 C27 H27B 110.00 . . . no
C28 C27 H27A 110.00 . . . no
C28 C27 H27B 110.00 . . . no
H27A C27 H27B 108.00 . . . no
P3 C28 H28A 110.00 . . . no
P3 C28 H28B 110.00 . . . no
C27 C28 H28A 110.00 . . . no
C27 C28 H28B 110.00 . . . no
H28A C28 H28B 108.00 . . . no
C29 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 121.00 . . . no
C39 C38 H38 121.00 . . . no
C38 C39 H39 119.00 . . . no
C40 C39 H39 119.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C43 C44 H44 121.00 . . . no
C45 C44 H44 121.00 . . . no
C44 C45 H45 119.00 . . . no
C46 C45 H45 119.00 . . . no
C41 C46 H46 120.00 . . . no
C45 C46 H46 119.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C47 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
C53 C54 H54C 109.00 . . . no
H54A C54 H54B 110.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 110.00 . . . no
Ir1 C55 H55 114.00 . . . no
C56 C55 H55 114.00 . . . no
C62 C55 H55 114.00 . . . no
C62A C55A H55A 113.00 . . . no
C56A C55A H55A 113.00 . . . no
Ir1A C55A H55A 113.00 . . . no
C57 C56 H56 114.00 . . . no
Ir1 C56 H56 114.00 . . . no
C55 C56 H56 113.00 . . . no
C57A C56A H56A 115.00 . . . no
C55A C56A H56A 115.00 . . . no
Ir1A C56A H56A 115.00 . . . no
C58 C57 H57A 109.00 . . . no
C58 C57 H57B 109.00 . . . no
C56 C57 H57B 109.00 . . . no
C56 C57 H57A 109.00 . . . no
H57A C57 H57B 108.00 . . . no
C56A C57A H57C 109.00 . . . no
H57C C57A H57D 108.00 . . . no
C58A C57A H57D 109.00 . . . no
C56A C57A H57D 109.00 . . . no
C58A C57A H57C 109.00 . . . no
C59 C58 H58A 109.00 . . . no
C57 C58 H58B 109.00 . . . no
C59 C58 H58B 109.00 . . . no
H58A C58 H58B 108.00 . . . no
C57 C58 H58A 109.00 . . . no
H58C C58A H58D 108.00 . . . no
C57A C58A H58C 109.00 . . . no
C57A C58A H58D 109.00 . . . no
C59A C58A H58C 110.00 . . . no
C59A C58A H58D 109.00 . . . no
C58 C59 H59 114.00 . . . no
C60 C59 H59 114.00 . . . no
Ir1 C59 H59 114.00 . . . no
C58A C59A H59A 112.00 . . . no
C60A C59A H59A 112.00 . . . no
Ir1A C59A H59A 112.00 . . . no
C61 C60 H60 114.00 . . . no
C59 C60 H60 114.00 . . . no
Ir1 C60 H60 114.00 . . . no
C59A C60A H60A 115.00 . . . no
C61A C60A H60A 115.00 . . . no
Ir1A C60A H60A 115.00 . . . no
C62 C61 H61A 109.00 . . . no
C60 C61 H61B 109.00 . . . no
C60 C61 H61A 109.00 . . . no
C62 C61 H61B 109.00 . . . no
H61A C61 H61B 108.00 . . . no
H61C C61A H61D 107.00 . . . no
C62A C61A H61D 108.00 . . . no
C60A C61A H61C 109.00 . . . no
C60A C61A H61D 108.00 . . . no
C62A C61A H61C 109.00 . . . no
C61 C62 H62A 109.00 . . . no
C61 C62 H62B 109.00 . . . no
H62A C62 H62B 108.00 . . . no
C55 C62 H62B 109.00 . . . no
C55 C62 H62A 109.00 . . . no
C55A C62A H62C 109.00 . . . no
C55A C62A H62D 109.00 . . . no
C61A C62A H62C 109.00 . . . no
C61A C62A H62D 109.00 . . . no
H62C C62A H62D 108.00 . . . no

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
Cl1 Ir1 C1 N1 -64.1(3) . . . . no
Cl1 Ir1 C1 N2 106.6(4) . . . . no
C55 Ir1 C1 N1 132.0(3) . . . . no
C55 Ir1 C1 N2 -57.4(4) . . . . no
C56 Ir1 C1 N1 92.9(4) . . . . no
C56 Ir1 C1 N2 -96.5(4) . . . . no
C59 Ir1 C1 N1 26.5(7) . . . . no
C59 Ir1 C1 N2 -162.8(4) . . . . no
C1 Ir1 C55 C56 -81.9(3) . . . . no
C1 Ir1 C55 C62 160.7(4) . . . . no
C56 Ir1 C55 C62 -117.5(5) . . . . no
C59 Ir1 C55 C56 76.8(3) . . . . no
C59 Ir1 C55 C62 -40.7(4) . . . . no
C60 Ir1 C55 C56 113.5(3) . . . . no
C60 Ir1 C55 C62 -4.0(4) . . . . no
Cl1 Ir1 C56 C55 -174.1(3) . . . . no
Cl1 Ir1 C56 C57 -51.8(7) . . . . no
C1 Ir1 C56 C55 100.1(3) . . . . no
C1 Ir1 C56 C57 -137.6(4) . . . . no
C55 Ir1 C56 C57 122.3(5) . . . . no
C59 Ir1 C56 C55 -100.4(3) . . . . no
C59 Ir1 C56 C57 21.9(4) . . . . no
C60 Ir1 C56 C55 -66.4(3) . . . . no
C60 Ir1 C56 C57 56.0(4) . . . . no
Cl1 Ir1 C59 C58 152.4(4) . . . . no
Cl1 Ir1 C59 C60 -87.5(3) . . . . no
C1 Ir1 C59 C58 62.3(7) . . . . no
C1 Ir1 C59 C60 -177.6(4) . . . . no
C55 Ir1 C59 C58 -44.2(4) . . . . no
C55 Ir1 C59 C60 75.9(3) . . . . no
C56 Ir1 C59 C58 -5.4(4) . . . . no
C56 Ir1 C59 C60 114.7(3) . . . . no
C60 Ir1 C59 C58 -120.1(5) . . . . no
Cl1 Ir1 C60 C59 92.8(3) . . . . no
Cl1 Ir1 C60 C61 -145.7(4) . . . . no
C55 Ir1 C60 C59 -101.4(3) . . . . no
C55 Ir1 C60 C61 20.1(4) . . . . no
C56 Ir1 C60 C59 -65.2(3) . . . . no
C56 Ir1 C60 C61 56.3(4) . . . . no
C59 Ir1 C60 C61 121.5(5) . . . . no
P2 Ru1 P1 C5 -178.18(14) . . . . no
P2 Ru1 P1 C6 71.12(14) . . . . no
P2 Ru1 P1 C12 -54.45(16) . . . . no
P3 Ru1 P1 C5 -92.11(14) . . . . no
P3 Ru1 P1 C6 157.19(14) . . . . no
P3 Ru1 P1 C12 31.63(16) . . . . no
O1 Ru1 P1 C5 85.40(15) . . . . no
O1 Ru1 P1 C6 -25.30(16) . . . . no
O1 Ru1 P1 C12 -150.87(17) . . . . no
C2 Ru1 P1 C5 -0.18(17) . . . . no
C2 Ru1 P1 C6 -110.88(18) . . . . no
C2 Ru1 P1 C12 123.55(19) . . . . no
C53 Ru1 P1 C5 79.87(19) . . . . no
C53 Ru1 P1 C6 -30.83(19) . . . . no
C53 Ru1 P1 C12 -156.40(19) . . . . no
P1 Ru1 P2 C27 107.27(18) . . . . no
P1 Ru1 P2 C29 -13.95(16) . . . . no
P1 Ru1 P2 C35 -138.47(14) . . . . no
P3 Ru1 P2 C27 15.33(18) . . . . no
P3 Ru1 P2 C29 -105.89(16) . . . . no
P3 Ru1 P2 C35 129.60(14) . . . . no
O1 Ru1 P2 C27 -145.35(19) . . . . no
O1 Ru1 P2 C29 93.43(17) . . . . no
O1 Ru1 P2 C35 -31.09(16) . . . . no
O2 Ru1 P2 C27 -86.67(19) . . . . no
O2 Ru1 P2 C29 152.11(17) . . . . no
O2 Ru1 P2 C35 27.59(16) . . . . no
C53 Ru1 P2 C27 -116.0(2) . . . . no
C53 Ru1 P2 C29 122.79(18) . . . . no
C53 Ru1 P2 C35 -1.73(17) . . . . no
P1 Ru1 P3 C28 -93.99(13) . . . . no
P1 Ru1 P3 C41 150.80(14) . . . . no
P1 Ru1 P3 C47 28.36(15) . . . . no
P2 Ru1 P3 C28 9.15(13) . . . . no
P2 Ru1 P3 C41 -106.06(14) . . . . no
P2 Ru1 P3 C47 131.49(15) . . . . no
O2 Ru1 P3 C28 92.04(15) . . . . no
O2 Ru1 P3 C41 -23.17(16) . . . . no
O2 Ru1 P3 C47 -145.62(16) . . . . no
C2 Ru1 P3 C28 175.44(16) . . . . no
C2 Ru1 P3 C41 60.23(17) . . . . no
C2 Ru1 P3 C47 -62.21(18) . . . . no
C53 Ru1 P3 C28 93.46(17) . . . . no
C53 Ru1 P3 C41 -21.75(19) . . . . no
C53 Ru1 P3 C47 -144.20(19) . . . . no
P1 Ru1 O1 C53 -172.1(2) . . . . no
P2 Ru1 O1 C53 83.3(2) . . . . no
O2 Ru1 O1 C53 1.7(2) . . . . no
C2 Ru1 O1 C53 -82.9(2) . . . . no
P2 Ru1 O2 C53 -98.0(2) . . . . no
P3 Ru1 O2 C53 177.8(2) . . . . no
O1 Ru1 O2 C53 -1.7(2) . . . . no
C2 Ru1 O2 C53 87.3(2) . . . . no
P1 Ru1 C2 N1 20.9(3) . . . . no
P1 Ru1 C2 C3 -160.9(3) . . . . no
P3 Ru1 C2 N1 113.8(3) . . . . no
P3 Ru1 C2 C3 -68.0(3) . . . . no
O1 Ru1 C2 N1 -85.5(3) . . . . no
O1 Ru1 C2 C3 92.7(3) . . . . no
O2 Ru1 C2 N1 -144.9(4) . . . . no
O2 Ru1 C2 C3 33.3(3) . . . . no
C53 Ru1 C2 N1 -115.1(4) . . . . no
C53 Ru1 C2 C3 63.1(3) . . . . no
P1 Ru1 C53 O1 10.8(3) . . . . no
P1 Ru1 C53 O2 -172.16(16) . . . . no
P2 Ru1 C53 O1 -97.0(2) . . . . no
P2 Ru1 C53 O2 80.1(2) . . . . no
P3 Ru1 C53 O1 -179.85(16) . . . . no
P3 Ru1 C53 O2 -2.8(3) . . . . no
O1 Ru1 C53 O2 177.0(4) . . . . no
O2 Ru1 C53 O1 -177.0(4) . . . . no
C2 Ru1 C53 O1 94.0(2) . . . . no
C2 Ru1 C53 O2 -89.0(2) . . . . no
C6 P1 C12 C13 105.0(4) . . . . no
Ru1 P1 C12 C17 57.1(4) . . . . no
C5 P1 C12 C17 -173.9(3) . . . . no
C6 P1 C12 C17 -73.1(4) . . . . no
Ru1 P1 C5 C4 -41.0(3) . . . . no
Ru1 P1 C12 C13 -124.8(3) . . . . no
C5 P1 C12 C13 4.2(4) . . . . no
C12 P1 C5 C4 -177.0(3) . . . . no
Ru1 P1 C6 C7 37.2(4) . . . . no
C5 P1 C6 C7 -82.7(3) . . . . no
C12 P1 C6 C7 174.2(3) . . . . no
C5 P1 C6 C11 93.7(4) . . . . no
C12 P1 C6 C11 -9.4(4) . . . . no
C6 P1 C5 C4 78.9(3) . . . . no
Ru1 P1 C6 C11 -146.4(3) . . . . no
Ru1 P2 C35 C40 -102.8(4) . . . . no
C29 P2 C35 C40 120.1(4) . . . . no
C27 P2 C29 C34 12.4(4) . . . . no
C27 P2 C35 C40 11.7(4) . . . . no
C35 P2 C27 C28 -165.0(3) . . . . no
Ru1 P2 C35 C36 76.0(4) . . . . no
Ru1 P2 C29 C30 -45.9(3) . . . . no
C27 P2 C29 C30 -166.9(3) . . . . no
C35 P2 C29 C30 85.4(3) . . . . no
Ru1 P2 C29 C34 133.4(3) . . . . no
C29 P2 C27 C28 91.0(3) . . . . no
C27 P2 C35 C36 -169.5(4) . . . . no
C29 P2 C35 C36 -61.2(4) . . . . no
Ru1 P2 C27 C28 -42.8(3) . . . . no
C35 P2 C29 C34 -95.3(4) . . . . no
Ru1 P3 C28 C27 -38.3(3) . . . . no
C47 P3 C28 C27 -171.5(3) . . . . no
C47 P3 C41 C46 179.0(3) . . . . no
C41 P3 C28 C27 83.2(3) . . . . no
Ru1 P3 C47 C48 52.9(3) . . . . no
Ru1 P3 C41 C42 -129.7(3) . . . . no
C41 P3 C47 C52 102.7(4) . . . . no
C47 P3 C41 C42 4.3(4) . . . . no
C28 P3 C41 C46 -73.6(4) . . . . no
Ru1 P3 C41 C46 45.0(4) . . . . no
C28 P3 C41 C42 111.7(4) . . . . no
C41 P3 C47 C48 -75.1(3) . . . . no
C28 P3 C47 C52 -4.5(4) . . . . no
C28 P3 C47 C48 177.8(3) . . . . no
Ru1 P3 C47 C52 -129.3(3) . . . . no
Ru1 O1 C53 O2 -2.9(4) . . . . no
Ru1 O1 C53 C54 177.2(4) . . . . no
Ru1 O2 C53 C54 -177.1(4) . . . . no
Ru1 O2 C53 O1 3.0(4) . . . . no
C2 N1 C1 N2 -1.9(4) . . . . no
C4 N1 C1 Ir1 -11.3(5) . . . . no
C2 N1 C4 C5 -55.2(5) . . . . no
C1 N1 C2 C3 1.4(4) . . . . no
C4 N1 C1 N2 175.9(3) . . . . no
C1 N1 C4 C5 127.3(4) . . . . no
C1 N1 C2 Ru1 179.9(3) . . . . no
C4 N1 C2 Ru1 2.2(5) . . . . no
C2 N1 C1 Ir1 171.0(3) . . . . no
C4 N1 C2 C3 -176.3(3) . . . . no
C1 N2 C18 C19 92.5(5) . . . . no
C18 N2 C3 C2 178.3(3) . . . . no
C3 N2 C1 Ir1 -170.5(3) . . . . no
C1 N2 C3 C2 -0.7(4) . . . . no
C1 N2 C18 C23 -89.2(5) . . . . no
C3 N2 C18 C23 92.0(5) . . . . no
C18 N2 C1 Ir1 10.5(6) . . . . no
C18 N2 C1 N1 -177.5(3) . . . . no
C3 N2 C1 N1 1.5(4) . . . . no
C3 N2 C18 C19 -86.4(5) . . . . no
N1 C2 C3 N2 -0.4(4) . . . . no
Ru1 C2 C3 N2 -179.0(3) . . . . no
N1 C4 C5 P1 72.4(4) . . . . no
C7 C6 C11 C10 -0.2(6) . . . . no
P1 C6 C11 C10 -176.5(3) . . . . no
P1 C6 C7 C8 175.5(4) . . . . no
C11 C6 C7 C8 -1.1(6) . . . . no
C6 C7 C8 C9 0.9(7) . . . . no
C7 C8 C9 C10 0.6(8) . . . . no
C8 C9 C10 C11 -1.9(8) . . . . no
C9 C10 C11 C6 1.7(7) . . . . no
P1 C12 C13 C14 -177.9(4) . . . . no
C13 C12 C17 C16 0.0(6) . . . . no
P1 C12 C17 C16 178.2(4) . . . . no
C17 C12 C13 C14 0.3(6) . . . . no
C12 C13 C14 C15 0.0(7) . . . . no
C13 C14 C15 C16 -0.6(8) . . . . no
C14 C15 C16 C17 0.9(8) . . . . no
C15 C16 C17 C12 -0.6(7) . . . . no
N2 C18 C19 C20 179.3(3) . . . . no
C23 C18 C19 C24 -178.7(4) . . . . no
N2 C18 C19 C24 -0.4(6) . . . . no
C23 C18 C19 C20 1.0(6) . . . . no
C19 C18 C23 C22 -1.7(6) . . . . no
N2 C18 C23 C26 -0.7(6) . . . . no
N2 C18 C23 C22 -179.9(3) . . . . no
C19 C18 C23 C26 177.6(4) . . . . no
C24 C19 C20 C21 180.0(4) . . . . no
C18 C19 C20 C21 0.4(6) . . . . no
C19 C20 C21 C25 179.2(4) . . . . no
C19 C20 C21 C22 -1.0(6) . . . . no
C25 C21 C22 C23 -179.9(4) . . . . no
C20 C21 C22 C23 0.3(6) . . . . no
C21 C22 C23 C26 -178.3(4) . . . . no
C21 C22 C23 C18 1.0(6) . . . . no
P2 C27 C28 P3 52.2(3) . . . . no
C34 C29 C30 C31 1.0(6) . . . . no
P2 C29 C30 C31 -179.6(3) . . . . no
C30 C29 C34 C33 -0.4(6) . . . . no
P2 C29 C34 C33 -179.7(3) . . . . no
C29 C30 C31 C32 -0.9(6) . . . . no
C30 C31 C32 C33 0.1(6) . . . . no
C31 C32 C33 C34 0.5(6) . . . . no
C32 C33 C34 C29 -0.3(6) . . . . no
P2 C35 C36 C37 -178.9(5) . . . . no
C36 C35 C40 C39 -0.5(8) . . . . no
C40 C35 C36 C37 0.0(8) . . . . no
P2 C35 C40 C39 178.3(5) . . . . no
C35 C36 C37 C38 -0.2(9) . . . . no
C36 C37 C38 C39 0.9(9) . . . . no
C37 C38 C39 C40 -1.5(10) . . . . no
C38 C39 C40 C35 1.3(10) . . . . no
P3 C41 C42 C43 172.9(4) . . . . no
C46 C41 C42 C43 -2.0(6) . . . . no
P3 C41 C46 C45 -176.5(3) . . . . no
C42 C41 C46 C45 -1.5(6) . . . . no
C41 C42 C43 C44 3.3(7) . . . . no
C42 C43 C44 C45 -1.0(8) . . . . no
C43 C44 C45 C46 -2.5(7) . . . . no
C44 C45 C46 C41 3.8(6) . . . . no
P3 C47 C48 C49 178.1(3) . . . . no
C52 C47 C48 C49 0.3(6) . . . . no
P3 C47 C52 C51 -178.0(4) . . . . no
C48 C47 C52 C51 -0.3(7) . . . . no
C47 C48 C49 C50 -0.2(6) . . . . no
C48 C49 C50 C51 0.2(7) . . . . no
C49 C50 C51 C52 -0.1(8) . . . . no
C50 C51 C52 C47 0.2(8) . . . . no
Ir1 C55 C56 C57 -102.9(5) . . . . no
C62 C55 C56 Ir1 106.5(5) . . . . no
C62 C55 C56 C57 3.6(9) . . . . no
Ir1 C55 C62 C61 -13.2(6) . . . . no
C56 C55 C62 C61 -93.8(7) . . . . no
Ir1 C56 C57 C58 -35.2(6) . . . . no
C55 C56 C57 C58 45.9(7) . . . . no
C56 C57 C58 C59 30.7(6) . . . . no
C57 C58 C59 Ir1 -12.1(6) . . . . no
C57 C58 C59 C60 -93.1(6) . . . . no
Ir1 C59 C60 C61 -101.8(5) . . . . no
C58 C59 C60 Ir1 104.0(5) . . . . no
C58 C59 C60 C61 2.2(9) . . . . no
Ir1 C60 C61 C62 -33.3(6) . . . . no
C59 C60 C61 C62 47.7(8) . . . . no
C60 C61 C62 C55 30.8(7) . . . . no

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 273 80 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of tetrahydrofuran which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;



#===END
####################################################################### 
# 
# 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_compound_2c
_database_code_depnum_ccdc_archive 'CCDC 1860099'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H53 Ag Br N2 O2 P3 Ru'
_chemical_formula_structural     ?
_chemical_formula_sum            'C54 H53 Ag Br N2 O2 P3 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1143.74
_chemical_compound_source        'see text'

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'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 ' 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'
P P 0.1023 0.0942 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   15.193(3)
_cell_length_b                   14.891(3)
_cell_length_c                   26.067(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.246(8)
_cell_angle_gamma                90
_cell_volume                     5892.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.5062
_cell_measurement_theta_max      25.6088
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.263
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    1.384
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Philipp J. Altmann
scanspeed                           5 s per frame
dx                                  50 mm
2801 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            93474
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10401
# number of observed reflections (> n sig(I))
_reflns_number_gt                8880
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,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)+(0.0713P)²+20.4846P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10401
_refine_ls_number_parameters     764
_refine_ls_number_restraints     488
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.821
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.105

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.26611(2) 0.51242(2) 0.32286(2) 1.000 0.0341(1) d U . .
Ru1 Ru Uani 0.65245(2) 0.37030(2) 0.37771(2) 1.000 0.0227(1) d U . .
Br1 Br Uani 0.13923(4) 0.60818(5) 0.30788(3) 1.000 0.0686(3) d U . .
P1 P Uani 0.67172(7) 0.48748(7) 0.32425(4) 1.000 0.0223(3) d . . .
P2 P Uani 0.7963(5) 0.3342(4) 0.40378(18) 0.513(5) 0.0403(8) d DUP A 1
P2A P Uani 0.8013(3) 0.3333(3) 0.39836(14) 0.487(5) 0.0166(8) d DP A 2
P3 P Uani 0.6738(4) 0.2695(3) 0.3173(3) 0.513(5) 0.0364(7) d DUP A 1
P3A P Uani 0.6761(3) 0.2713(2) 0.3126(2) 0.487(5) 0.0170(8) d DP A 2
O1 O Uani 0.6319(10) 0.4415(7) 0.4541(3) 0.60(3) 0.030(2) d DUP A 3
O1A O Uani 0.6380(14) 0.4213(9) 0.4528(5) 0.40(3) 0.027(2) d DUP A 4
O2 O Uani 0.6112(8) 0.2969(7) 0.4484(4) 0.60(3) 0.0280(19) d DUP A 3
O2A O Uani 0.6171(12) 0.2789(8) 0.4375(5) 0.40(3) 0.025(2) d DUP A 4
N1 N Uani 0.4610(2) 0.4484(2) 0.34031(13) 1.000 0.0252(10) d . . .
N2 N Uani 0.3702(2) 0.3563(2) 0.37074(13) 1.000 0.0244(10) d . . .
C1 C Uani 0.3737(3) 0.4323(3) 0.34351(16) 1.000 0.0257(12) d . . .
C2 C Uani 0.5144(3) 0.3841(3) 0.36588(16) 1.000 0.0239(11) d . . .
C3 C Uani 0.4545(3) 0.3268(3) 0.38498(16) 1.000 0.0247(12) d . . .
C4 C Uani 0.2911(3) 0.3111(3) 0.38517(16) 1.000 0.0270(12) d . . .
C5 C Uani 0.2640(3) 0.2354(3) 0.35779(19) 1.000 0.0385(17) d . . .
C6 C Uani 0.1901(4) 0.1903(4) 0.3735(2) 1.000 0.0473(17) d . . .
C7 C Uani 0.1434(3) 0.2192(4) 0.4152(2) 1.000 0.0436(16) d . . .
C8 C Uani 0.1720(3) 0.2941(4) 0.4408(2) 1.000 0.0441(17) d . . .
C9 C Uani 0.2461(3) 0.3421(3) 0.42670(17) 1.000 0.0323(14) d . . .
C10 C Uani 0.3131(4) 0.2029(4) 0.3124(2) 1.000 0.063(2) d . . .
C11 C Uani 0.2753(4) 0.4257(4) 0.4549(2) 1.000 0.0494(19) d . . .
C12 C Uani 0.0644(4) 0.1657(5) 0.4324(3) 1.000 0.069(3) d . . .
C13 C Uani 0.4928(3) 0.5301(3) 0.3157(2) 1.000 0.0331(14) d . . .
C14 C Uani 0.5727(3) 0.5134(3) 0.28420(17) 1.000 0.0291(12) d . . .
C15 C Uani 0.6883(3) 0.5976(3) 0.35567(16) 1.000 0.0247(12) d . . .
C16 C Uani 0.6505(3) 0.6131(3) 0.40295(18) 1.000 0.0338(16) d . . .
C17 C Uani 0.6627(3) 0.6955(3) 0.4274(2) 1.000 0.0413(17) d . . .
C18 C Uani 0.7107(3) 0.7623(3) 0.4060(2) 1.000 0.0443(16) d . . .
C19 C Uani 0.7467(3) 0.7485(3) 0.3589(2) 1.000 0.0404(16) d . . .
C20 C Uani 0.7353(3) 0.6669(3) 0.33382(18) 1.000 0.0297(12) d . . .
C21 C Uani 0.7574(3) 0.4886(3) 0.27650(17) 1.000 0.0288(14) d . . .
C22 C Uani 0.7391(4) 0.4687(3) 0.22557(18) 1.000 0.0369(16) d . . .
C23 C Uani 0.8055(4) 0.4637(4) 0.1912(2) 1.000 0.052(2) d . . .
C24 C Uani 0.8917(4) 0.4793(4) 0.2067(2) 1.000 0.056(2) d . . .
C25 C Uani 0.9116(4) 0.5011(4) 0.2573(2) 1.000 0.0479(17) d . . .
C26 C Uani 0.8456(3) 0.5052(3) 0.29214(19) 1.000 0.0345(14) d . . .
C27 C Uani 0.6195(3) 0.2734(3) 0.25103(17) 1.000 0.0275(12) d . . .
C28 C Uani 0.6645(3) 0.2637(3) 0.20608(19) 1.000 0.0367(16) d . . .
C29 C Uani 0.6187(4) 0.2624(3) 0.1587(2) 1.000 0.0431(17) d . . .
C30 C Uani 0.5286(4) 0.2694(3) 0.1562(2) 1.000 0.0434(17) d . . .
C31 C Uani 0.4834(3) 0.2774(3) 0.20093(19) 1.000 0.0370(16) d . . .
C32 C Uani 0.5287(3) 0.2800(3) 0.24806(18) 1.000 0.0332(14) d . . .
C33 C Uani 0.6454(7) 0.1524(4) 0.3321(3) 0.513(5) 0.0365(8) d DUP A 1
C33A C Uani 0.6596(7) 0.1531(4) 0.3306(4) 0.487(5) 0.0373(8) d DUP A 2
C34 C Uani 0.6640(7) 0.0837(5) 0.2988(3) 0.513(5) 0.0375(9) d DUP A 1
C34A C Uani 0.7103(6) 0.0857(5) 0.3110(4) 0.487(5) 0.0381(9) d DUP A 2
C35 C Uani 0.6435(7) -0.0046(5) 0.3112(3) 0.513(5) 0.0381(9) d DUP A 1
C35A C Uani 0.6939(6) -0.0036(5) 0.3233(4) 0.487(5) 0.0389(10) d DUP A 2
C36 C Uani 0.6034(6) -0.0246(4) 0.3545(3) 0.513(5) 0.0379(9) d DUP A 1
C36A C Uani 0.6318(6) -0.0256(4) 0.3559(4) 0.487(5) 0.0392(10) d DUP A 2
C37 C Uani 0.5954(6) 0.0425(5) 0.3929(3) 0.513(5) 0.0374(9) d DUP A 1
C37A C Uani 0.5704(5) 0.0406(5) 0.3710(4) 0.487(5) 0.0394(10) d DUP A 2
C38 C Uani 0.6136(7) 0.1316(5) 0.3798(3) 0.513(5) 0.0368(9) d DUP A 1
C38A C Uani 0.5872(5) 0.1303(5) 0.3587(4) 0.487(5) 0.0387(9) d DUP A 2
C39 C Uani 0.7926(5) 0.2608(5) 0.3052(3) 0.513(5) 0.0371(8) d DUP A 1
C39A C Uani 0.7936(5) 0.2727(6) 0.2968(3) 0.487(5) 0.0352(8) d DUP A 2
C40 C Uani 0.8438(5) 0.2555(6) 0.3562(3) 0.513(5) 0.0388(8) d DUP A 1
C40A C Uani 0.8502(5) 0.2665(6) 0.3458(3) 0.487(5) 0.0351(10) d DUP A 2
C41 C Uani 0.8086(7) 0.2755(5) 0.4652(3) 0.513(5) 0.0416(9) d DUP A 1
C41A C Uani 0.8115(8) 0.2608(5) 0.4547(3) 0.487(5) 0.0416(9) d DUP A 2
C42 C Uani 0.7953(8) 0.1837(5) 0.4687(3) 0.513(5) 0.0431(10) d DUP A 1
C42A C Uani 0.8034(8) 0.1685(5) 0.4509(4) 0.487(5) 0.0428(10) d DUP A 2
C43 C Uani 0.7939(8) 0.1406(6) 0.5161(4) 0.513(5) 0.0439(10) d DUP A 1
C43A C Uani 0.8052(8) 0.1143(6) 0.4945(4) 0.487(5) 0.0435(10) d DUP A 2
C44 C Uani 0.8049(7) 0.1913(6) 0.5595(3) 0.513(5) 0.0438(10) d DUP A 1
C44A C Uani 0.8185(8) 0.1541(7) 0.5413(4) 0.487(5) 0.0433(11) d DUP A 2
C45 C Uani 0.8122(7) 0.2861(7) 0.5584(3) 0.513(5) 0.0430(10) d DUP A 1
C45A C Uani 0.8281(8) 0.2481(6) 0.5476(3) 0.487(5) 0.0429(10) d DUP A 2
C46 C Uani 0.8149(8) 0.3250(6) 0.5101(3) 0.513(5) 0.0421(10) d DUP A 1
C46A C Uani 0.8271(8) 0.2985(6) 0.5027(3) 0.487(5) 0.0422(10) d DUP A 2
C47 C Uani 0.8802(3) 0.4223(3) 0.41273(16) 1.000 0.0284(12) d . . .
C48 C Uani 0.8492(3) 0.5046(3) 0.42893(17) 1.000 0.0333(14) d . . .
C49 C Uani 0.9052(4) 0.5776(4) 0.43565(19) 1.000 0.0424(17) d . . .
C50 C Uani 0.9924(4) 0.5679(4) 0.4263(2) 1.000 0.057(2) d . . .
C51 C Uani 1.0250(4) 0.4860(4) 0.4111(3) 1.000 0.061(2) d . . .
C52 C Uani 0.9697(3) 0.4129(4) 0.4050(2) 1.000 0.0426(16) d . . .
C53 C Uani 0.6084(9) 0.3685(8) 0.4738(3) 0.60(3) 0.029(2) d DUP A 3
C53A C Uani 0.6166(12) 0.3443(10) 0.4679(4) 0.40(3) 0.027(3) d DUP A 4
C54 C Uani 0.5766(11) 0.3689(11) 0.5284(3) 0.60(3) 0.048(4) d DUP A 3
C54A C Uani 0.5885(15) 0.3327(15) 0.5228(4) 0.40(3) 0.043(5) d DUP A 4
H3 H Uiso 0.46790 0.27480 0.40490 1.000 0.0300 c RU . .
H6 H Uiso 0.17070 0.13830 0.35520 1.000 0.0570 c RU . .
H8 H Uiso 0.14040 0.31430 0.46930 1.000 0.0530 c RU . .
H10A H Uiso 0.27930 0.15510 0.29490 1.000 0.0940 c RU . .
H10B H Uiso 0.37070 0.17940 0.32420 1.000 0.0940 c RU . .
H10C H Uiso 0.32140 0.25280 0.28860 1.000 0.0940 c RU . .
H11A H Uiso 0.33960 0.42600 0.45920 1.000 0.0750 c RU . .
H11B H Uiso 0.24930 0.42680 0.48870 1.000 0.0750 c RU . .
H11C H Uiso 0.25590 0.47860 0.43520 1.000 0.0750 c RU . .
H12A H Uiso 0.03040 0.14390 0.40220 1.000 0.1030 c RU . .
H12B H Uiso 0.02710 0.20420 0.45290 1.000 0.1030 c RU . .
H12C H Uiso 0.08490 0.11440 0.45320 1.000 0.1030 c RU . .
H13A H Uiso 0.50800 0.57520 0.34260 1.000 0.0400 c RU . .
H13B H Uiso 0.44500 0.55530 0.29320 1.000 0.0400 c RU . .
H14A H Uiso 0.58410 0.56740 0.26330 1.000 0.0350 c RU . .
H14B H Uiso 0.56020 0.46280 0.26040 1.000 0.0350 c RU . .
H16 H Uiso 0.61660 0.56750 0.41830 1.000 0.0410 c RU . .
H17 H Uiso 0.63720 0.70540 0.45960 1.000 0.0500 c RU . .
H18 H Uiso 0.71920 0.81790 0.42340 1.000 0.0530 c RU . .
H19 H Uiso 0.77950 0.79510 0.34360 1.000 0.0480 c RU . .
H20 H Uiso 0.76000 0.65830 0.30130 1.000 0.0360 c RU . .
H22 H Uiso 0.67990 0.45840 0.21400 1.000 0.0440 c RU . .
H23 H Uiso 0.79150 0.44920 0.15630 1.000 0.0620 c RU . .
H24 H Uiso 0.93710 0.47520 0.18280 1.000 0.0670 c RU . .
H25 H Uiso 0.97080 0.51340 0.26820 1.000 0.0570 c RU . .
H26 H Uiso 0.85980 0.51930 0.32700 1.000 0.0410 c RU . .
H28 H Uiso 0.72680 0.25780 0.20760 1.000 0.0440 c RU . .
H29 H Uiso 0.65000 0.25660 0.12800 1.000 0.0520 c RU . .
H30 H Uiso 0.49740 0.26880 0.12380 1.000 0.0520 c RU . .
H31 H Uiso 0.42100 0.28130 0.19940 1.000 0.0450 c RU . .
H32 H Uiso 0.49710 0.28620 0.27860 1.000 0.0400 c RU . .
H34 H Uiso 0.69080 0.09660 0.26740 0.513(5) 0.0450 c RUP A 1
H34A H Uiso 0.75670 0.10010 0.28900 0.487(5) 0.0460 c RUP A 2
H35 H Uiso 0.65830 -0.05160 0.28850 0.513(5) 0.0460 c RUP A 1
H35A H Uiso 0.72750 -0.04970 0.30830 0.487(5) 0.0470 c RUP A 2
H36 H Uiso 0.58040 -0.08310 0.35960 0.513(5) 0.0450 c RUP A 1
H36A H Uiso 0.62860 -0.08500 0.36900 0.487(5) 0.0470 c RUP A 2
H37 H Uiso 0.57820 0.02730 0.42640 0.513(5) 0.0450 c RUP A 1
H37A H Uiso 0.51950 0.02440 0.38880 0.487(5) 0.0470 c RUP A 2
H38 H Uiso 0.60400 0.17820 0.40380 0.513(5) 0.0440 c RUP A 1
H38A H Uiso 0.54860 0.17600 0.36970 0.487(5) 0.0460 c RUP A 2
H39A H Uiso 0.80380 0.20660 0.28460 0.513(5) 0.0450 c RUP A 1
H39B H Uiso 0.81170 0.31400 0.28580 0.513(5) 0.0450 c RUP A 1
H39C H Uiso 0.80640 0.22140 0.27410 0.487(5) 0.0420 c RUP A 2
H39D H Uiso 0.80710 0.32890 0.27840 0.487(5) 0.0420 c RUP A 2
H40A H Uiso 0.90620 0.27120 0.35120 0.513(5) 0.0470 c RUP A 1
H40B H Uiso 0.84170 0.19330 0.36950 0.513(5) 0.0470 c RUP A 1
H40C H Uiso 0.91000 0.28930 0.33940 0.487(5) 0.0420 c RUP A 2
H40D H Uiso 0.85550 0.20290 0.35640 0.487(5) 0.0420 c RUP A 2
H42 H Uiso 0.78690 0.14940 0.43810 0.513(5) 0.0520 c RUP A 1
H42A H Uiso 0.79650 0.14150 0.41790 0.487(5) 0.0510 c RUP A 2
H43 H Uiso 0.78560 0.07750 0.51810 0.513(5) 0.0530 c RUP A 1
H43A H Uiso 0.79730 0.05120 0.49170 0.487(5) 0.0520 c RUP A 2
H44 H Uiso 0.80770 0.16170 0.59180 0.513(5) 0.0520 c RUP A 1
H44A H Uiso 0.82140 0.11710 0.57100 0.487(5) 0.0520 c RUP A 2
H45 H Uiso 0.81500 0.32100 0.58890 0.513(5) 0.0520 c RUP A 1
H45A H Uiso 0.83480 0.27510 0.58050 0.487(5) 0.0520 c RUP A 2
H46 H Uiso 0.82150 0.38830 0.50780 0.513(5) 0.0510 c RUP A 1
H46A H Uiso 0.83760 0.36130 0.50510 0.487(5) 0.0510 c RUP A 2
H48 H Uiso 0.78850 0.51110 0.43560 1.000 0.0400 c RU . .
H49 H Uiso 0.88310 0.63380 0.44660 1.000 0.0510 c RU . .
H50 H Uiso 1.03100 0.61780 0.43030 1.000 0.0680 c RU . .
H51 H Uiso 1.08590 0.47990 0.40490 1.000 0.0730 c RU . .
H52 H Uiso 0.99280 0.35620 0.39550 1.000 0.0510 c RU . .
H54A H Uiso 0.55010 0.31060 0.53590 0.60(3) 0.0720 c RUP A 3
H54B H Uiso 0.53270 0.41640 0.53190 0.60(3) 0.0720 c RUP A 3
H54C H Uiso 0.62670 0.37990 0.55240 0.60(3) 0.0720 c RUP A 3
H54D H Uiso 0.52520 0.32010 0.52280 0.40(3) 0.0640 c RUP A 4
H54E H Uiso 0.60110 0.38800 0.54220 0.40(3) 0.0640 c RUP A 4
H54F H Uiso 0.62100 0.28270 0.53890 0.40(3) 0.0640 c RUP A 4


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Br1 2.4172(9) . . yes
Ag1 C1 2.078(5) . . yes
Ru1 P1 2.2593(12) . . yes
Ru1 P2 2.326(7) . . yes
Ru1 P3 2.209(6) . . yes
Ru1 P2A 2.369(5) . . yes
Ru1 P3A 2.287(4) . . yes
Ru1 O1 2.288(9) . . yes
Ru1 O2 2.252(11) . . yes
Ru1 O1A 2.119(13) . . yes
Ru1 O2A 2.153(13) . . yes
Ru1 C2 2.118(5) . . yes
P1 C14 1.838(5) . . yes
P1 C15 1.846(5) . . yes
P1 C21 1.836(5) . . yes
P2 C40 1.872(10) . . yes
P2 C41 1.827(9) . . yes
P2 C47 1.838(8) . . yes
P2A C47 1.816(6) . . yes
P2A C40A 1.870(9) . . yes
P2A C41A 1.824(9) . . yes
P3 C27 1.886(9) . . yes
P3 C33 1.841(8) . . yes
P3 C39 1.849(10) . . yes
P3A C27 1.791(7) . . yes
P3A C33A 1.841(7) . . yes
P3A C39A 1.848(9) . . yes
O1 C53 1.260(16) . . yes
O1A C53A 1.26(2) . . yes
O2 C53 1.257(15) . . yes
O2A C53A 1.256(18) . . yes
N1 C2 1.406(5) . . yes
N1 C13 1.466(6) . . yes
N1 C1 1.354(5) . . yes
N2 C4 1.440(5) . . yes
N2 C1 1.338(5) . . yes
N2 C3 1.391(5) . . yes
C2 C3 1.356(6) . . no
C4 C5 1.388(6) . . no
C4 C9 1.382(6) . . no
C5 C6 1.384(8) . . no
C5 C10 1.503(7) . . no
C6 C7 1.390(8) . . no
C7 C8 1.362(8) . . no
C7 C12 1.523(8) . . no
C8 C9 1.395(7) . . no
C9 C11 1.504(7) . . no
C13 C14 1.513(7) . . no
C15 C16 1.399(6) . . no
C15 C20 1.390(6) . . no
C16 C17 1.392(6) . . no
C17 C18 1.365(7) . . no
C18 C19 1.379(7) . . no
C19 C20 1.387(6) . . no
C21 C22 1.378(6) . . no
C21 C26 1.407(6) . . no
C22 C23 1.377(8) . . no
C23 C24 1.375(8) . . no
C24 C25 1.380(7) . . no
C25 C26 1.380(7) . . no
C27 C28 1.387(7) . . no
C27 C32 1.382(6) . . no
C28 C29 1.394(7) . . no
C29 C30 1.372(9) . . no
C30 C31 1.381(7) . . no
C31 C32 1.385(7) . . no
C33 C34 1.378(11) . . no
C33 C38 1.387(12) . . no
C33A C34A 1.376(12) . . no
C33A C38A 1.387(13) . . no
C34 C35 1.392(11) . . no
C34A C35A 1.393(11) . . no
C35 C36 1.337(12) . . no
C35A C36A 1.335(14) . . no
C36 C37 1.423(10) . . no
C36A C37A 1.423(11) . . no
C37 C38 1.400(11) . . no
C37A C38A 1.400(11) . . no
C39 C40 1.516(11) . . no
C39A C40A 1.514(11) . . no
C41 C42 1.385(11) . . no
C41 C46 1.383(11) . . no
C41A C42A 1.383(11) . . no
C41A C46A 1.383(11) . . no
C42 C43 1.393(13) . . no
C42A C43A 1.393(14) . . no
C43 C44 1.365(13) . . no
C43A C44A 1.364(15) . . no
C44 C45 1.416(14) . . no
C44A C45A 1.416(14) . . no
C45 C46 1.388(12) . . no
C45A C46A 1.390(12) . . no
C47 C48 1.385(6) . . no
C47 C52 1.390(6) . . no
C48 C49 1.387(8) . . no
C49 C50 1.364(9) . . no
C50 C51 1.380(9) . . no
C51 C52 1.380(8) . . no
C53 C54 1.521(13) . . no
C53A C54A 1.519(17) . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C34 H34 0.9500 . . no
C34A H34A 0.9500 . . no
C35 H35 0.9500 . . no
C35A H35A 0.9500 . . no
C36 H36 0.9500 . . no
C36A H36A 0.9500 . . no
C37 H37 0.9500 . . no
C37A H37A 0.9500 . . no
C38 H38 0.9500 . . no
C38A H38A 0.9500 . . no
C39 H39B 0.9900 . . no
C39 H39A 0.9900 . . no
C39A H39C 0.9900 . . no
C39A H39D 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C40A H40C 0.9900 . . no
C40A H40D 0.9900 . . no
C42 H42 0.9500 . . no
C42A H42A 0.9500 . . no
C43 H43 0.9500 . . no
C43A H43A 0.9500 . . no
C44 H44 0.9500 . . no
C44A H44A 0.9500 . . no
C45 H45 0.9500 . . no
C45A H45A 0.9500 . . no
C46 H46 0.9500 . . no
C46A H46A 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
C54A H54D 0.9800 . . no
C54A H54E 0.9800 . . no
C54A H54F 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ag1 C1 174.28(12) . . . yes
P1 Ru1 P2 102.46(15) . . . yes
P1 Ru1 P3 93.38(16) . . . yes
P1 Ru1 P2A 100.03(11) . . . yes
P1 Ru1 P3A 90.70(11) . . . yes
P1 Ru1 O1 101.8(3) . . . yes
P1 Ru1 O2 157.9(3) . . . yes
P1 Ru1 O1A 108.3(4) . . . yes
P1 Ru1 O2A 167.6(4) . . . yes
P1 Ru1 C2 89.24(12) . . . yes
P1 Ru1 C53 130.0(3) . . . yes
P1 Ru1 C53A 138.5(3) . . . yes
P2 Ru1 P3 83.6(2) . . . yes
P2 Ru1 C2 168.15(18) . . . yes
P3 Ru1 C2 97.7(2) . . . yes
P2A Ru1 P3A 80.93(15) . . . yes
P2A Ru1 C2 170.66(16) . . . yes
P3A Ru1 C2 97.93(16) . . . yes
O1 Ru1 O2 57.4(4) . . . yes
O1 Ru1 C2 85.1(4) . . . yes
O1 Ru1 C53 28.8(4) . . . yes
O2 Ru1 C2 82.0(3) . . . yes
O2 Ru1 C53 28.7(4) . . . yes
O1A Ru1 O2A 61.3(5) . . . yes
O1A Ru1 C2 87.8(6) . . . yes
O1A Ru1 C53A 30.7(5) . . . yes
O2A Ru1 C2 83.9(5) . . . yes
O2A Ru1 C53A 30.6(5) . . . yes
C2 Ru1 C53 81.5(3) . . . yes
C2 Ru1 C53A 84.2(4) . . . yes
Ru1 P1 C14 112.93(15) . . . yes
Ru1 P1 C15 115.54(14) . . . yes
Ru1 P1 C21 122.52(15) . . . yes
C14 P1 C15 99.2(2) . . . yes
C14 P1 C21 101.5(2) . . . yes
C15 P1 C21 101.8(2) . . . yes
Ru1 P2 C40 109.5(3) . . . yes
Ru1 P2 C41 115.4(5) . . . yes
Ru1 P2 C47 120.7(3) . . . yes
C40 P2 C41 104.6(5) . . . yes
C40 P2 C47 104.3(4) . . . yes
C41 P2 C47 100.6(4) . . . yes
Ru1 P2A C40A 111.1(3) . . . yes
Ru1 P2A C41A 111.8(4) . . . yes
C40A P2A C47 105.1(4) . . . yes
C41A P2A C47 103.4(4) . . . yes
C40A P2A C41A 104.6(4) . . . yes
Ru1 P2A C47 119.6(3) . . . yes
C33 P3 C39 102.0(5) . . . yes
Ru1 P3 C27 124.1(3) . . . yes
Ru1 P3 C33 116.9(4) . . . yes
Ru1 P3 C39 109.9(4) . . . yes
C27 P3 C33 97.1(4) . . . yes
C27 P3 C39 103.9(5) . . . yes
Ru1 P3A C27 124.7(2) . . . yes
Ru1 P3A C33A 113.6(4) . . . yes
Ru1 P3A C39A 109.8(3) . . . yes
C27 P3A C33A 100.4(4) . . . yes
C27 P3A C39A 103.5(4) . . . yes
C33A P3A C39A 102.1(5) . . . yes
Ru1 O1 C53 90.3(7) . . . yes
Ru1 O1A C53A 90.0(9) . . . yes
Ru1 O2 C53 92.0(7) . . . yes
Ru1 O2A C53A 88.5(9) . . . yes
C1 N1 C13 121.0(3) . . . yes
C2 N1 C13 125.4(3) . . . yes
C1 N1 C2 113.5(3) . . . yes
C3 N2 C4 123.5(3) . . . yes
C1 N2 C3 110.7(3) . . . yes
C1 N2 C4 125.8(3) . . . yes
Ag1 C1 N1 130.2(3) . . . yes
Ag1 C1 N2 125.2(3) . . . yes
N1 C1 N2 104.0(4) . . . yes
Ru1 C2 N1 133.2(3) . . . yes
Ru1 C2 C3 124.1(3) . . . yes
N1 C2 C3 102.7(4) . . . yes
N2 C3 C2 109.1(4) . . . yes
N2 C4 C5 118.6(4) . . . yes
N2 C4 C9 119.5(4) . . . yes
C5 C4 C9 121.9(4) . . . no
C4 C5 C6 118.0(4) . . . no
C4 C5 C10 121.3(4) . . . no
C6 C5 C10 120.7(5) . . . no
C5 C6 C7 121.8(5) . . . no
C6 C7 C8 118.3(5) . . . no
C6 C7 C12 120.1(5) . . . no
C8 C7 C12 121.6(5) . . . no
C7 C8 C9 122.4(5) . . . no
C4 C9 C8 117.7(4) . . . no
C4 C9 C11 120.9(4) . . . no
C8 C9 C11 121.4(4) . . . no
N1 C13 C14 112.7(4) . . . yes
P1 C14 C13 112.5(3) . . . yes
P1 C15 C16 118.9(3) . . . yes
P1 C15 C20 122.8(3) . . . yes
C16 C15 C20 118.3(4) . . . no
C15 C16 C17 119.8(4) . . . no
C16 C17 C18 121.3(5) . . . no
C17 C18 C19 119.5(4) . . . no
C18 C19 C20 120.2(4) . . . no
C15 C20 C19 120.9(4) . . . no
P1 C21 C22 122.0(4) . . . yes
P1 C21 C26 119.8(3) . . . yes
C22 C21 C26 118.1(5) . . . no
C21 C22 C23 120.9(5) . . . no
C22 C23 C24 120.9(5) . . . no
C23 C24 C25 119.4(5) . . . no
C24 C25 C26 120.1(5) . . . no
C21 C26 C25 120.6(5) . . . no
P3 C27 C28 123.9(4) . . . yes
P3 C27 C32 117.0(4) . . . yes
P3A C27 C28 121.3(4) . . . yes
P3A C27 C32 119.6(4) . . . yes
C28 C27 C32 119.0(4) . . . no
C27 C28 C29 120.3(4) . . . no
C28 C29 C30 120.2(5) . . . no
C29 C30 C31 119.6(5) . . . no
C30 C31 C32 120.3(4) . . . no
C27 C32 C31 120.5(4) . . . no
P3 C33 C34 121.0(7) . . . yes
P3 C33 C38 119.5(6) . . . yes
C34 C33 C38 119.1(6) . . . no
P3A C33A C34A 121.3(8) . . . yes
P3A C33A C38A 119.2(6) . . . yes
C34A C33A C38A 119.0(7) . . . no
C33 C34 C35 120.1(8) . . . no
C33A C34A C35A 120.2(9) . . . no
C34 C35 C36 121.3(7) . . . no
C34A C35A C36A 121.2(8) . . . no
C35 C36 C37 119.5(7) . . . no
C35A C36A C37A 119.6(7) . . . no
C36 C37 C38 118.1(7) . . . no
C36A C37A C38A 118.1(7) . . . no
C33 C38 C37 120.6(7) . . . no
C33A C38A C37A 120.7(7) . . . no
P3 C39 C40 109.0(6) . . . yes
P3A C39A C40A 109.5(5) . . . yes
P2 C40 C39 110.5(6) . . . yes
P2A C40A C39A 110.9(6) . . . yes
C42 C41 C46 118.4(7) . . . no
P2 C41 C46 119.2(6) . . . yes
P2 C41 C42 121.3(6) . . . yes
C42A C41A C46A 118.7(8) . . . no
P2A C41A C46A 119.6(6) . . . yes
P2A C41A C42A 121.7(7) . . . yes
C41 C42 C43 121.4(8) . . . no
C41A C42A C43A 121.2(9) . . . no
C42 C43 C44 118.3(8) . . . no
C42A C43A C44A 118.4(9) . . . no
C43 C44 C45 122.8(8) . . . no
C43A C44A C45A 123.0(9) . . . no
C44 C45 C46 116.1(8) . . . no
C44A C45A C46A 116.0(8) . . . no
C41 C46 C45 122.8(8) . . . no
C41A C46A C45A 122.6(8) . . . no
P2A C47 C52 122.6(4) . . . yes
C48 C47 C52 118.7(4) . . . no
P2A C47 C48 118.6(4) . . . yes
P2 C47 C48 115.3(4) . . . yes
P2 C47 C52 126.0(4) . . . yes
C47 C48 C49 121.2(5) . . . no
C48 C49 C50 119.3(5) . . . no
C49 C50 C51 120.5(6) . . . no
C50 C51 C52 120.4(6) . . . no
C47 C52 C51 119.9(5) . . . no
Ru1 C53 C54 176.2(10) . . . yes
O1 C53 C54 118.9(11) . . . yes
O2 C53 C54 121.0(11) . . . yes
O1 C53 O2 120.1(9) . . . yes
Ru1 C53 O1 60.9(5) . . . yes
Ru1 C53 O2 59.3(6) . . . yes
Ru1 C53A O1A 59.3(7) . . . yes
Ru1 C53A O2A 60.9(7) . . . yes
Ru1 C53A C54A 175.7(13) . . . yes
O1A C53A O2A 120.1(12) . . . yes
O1A C53A C54A 118.9(14) . . . yes
O2A C53A C54A 121.0(15) . . . yes
N2 C3 H3 125.00 . . . no
C2 C3 H3 126.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C5 C10 H10A 109.00 . . . no
C5 C10 H10B 109.00 . . . no
C5 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 110.00 . . . no
C9 C11 H11A 109.00 . . . no
C9 C11 H11B 109.00 . . . no
C9 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 110.00 . . . no
C7 C12 H12A 109.00 . . . no
C7 C12 H12B 110.00 . . . no
C7 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
N1 C13 H13A 109.00 . . . no
N1 C13 H13B 109.00 . . . no
C14 C13 H13A 109.00 . . . no
C14 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
P1 C14 H14A 109.00 . . . no
P1 C14 H14B 109.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 119.00 . . . no
C18 C17 H17 119.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C27 C32 H32 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 120.00 . . . no
C35A C34A H34A 120.00 . . . no
C33A C34A H34A 120.00 . . . no
C36 C35 H35 119.00 . . . no
C34 C35 H35 119.00 . . . no
C36A C35A H35A 119.00 . . . no
C34A C35A H35A 119.00 . . . no
C37 C36 H36 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37A C36A H36A 120.00 . . . no
C35A C36A H36A 120.00 . . . no
C38 C37 H37 121.00 . . . no
C36 C37 H37 121.00 . . . no
C36A C37A H37A 121.00 . . . no
C38A C37A H37A 121.00 . . . no
C37 C38 H38 120.00 . . . no
C33 C38 H38 120.00 . . . no
C37A C38A H38A 120.00 . . . no
C33A C38A H38A 120.00 . . . no
P3 C39 H39B 110.00 . . . no
H39A C39 H39B 108.00 . . . no
C40 C39 H39A 110.00 . . . no
C40 C39 H39B 110.00 . . . no
P3 C39 H39A 110.00 . . . no
P3A C39A H39C 110.00 . . . no
P3A C39A H39D 110.00 . . . no
C40A C39A H39C 110.00 . . . no
C40A C39A H39D 110.00 . . . no
H39C C39A H39D 108.00 . . . no
C39 C40 H40A 109.00 . . . no
P2 C40 H40A 110.00 . . . no
P2 C40 H40B 110.00 . . . no
C39 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
P2A C40A H40C 110.00 . . . no
P2A C40A H40D 110.00 . . . no
C39A C40A H40C 109.00 . . . no
C39A C40A H40D 109.00 . . . no
H40C C40A H40D 108.00 . . . no
C43 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43A C42A H42A 119.00 . . . no
C41A C42A H42A 119.00 . . . no
C42 C43 H43 121.00 . . . no
C44 C43 H43 121.00 . . . no
C42A C43A H43A 121.00 . . . no
C44A C43A H43A 121.00 . . . no
C45 C44 H44 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45A C44A H44A 119.00 . . . no
C43A C44A H44A 119.00 . . . no
C44 C45 H45 122.00 . . . no
C46 C45 H45 122.00 . . . no
C46A C45A H45A 122.00 . . . no
C44A C45A H45A 122.00 . . . no
C45 C46 H46 119.00 . . . no
C41 C46 H46 119.00 . . . no
C41A C46A H46A 119.00 . . . no
C45A C46A H46A 119.00 . . . no
C47 C48 H48 119.00 . . . no
C49 C48 H48 119.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C51 C50 H50 120.00 . . . no
C49 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C47 C52 H52 120.00 . . . no
H54B C54 H54C 110.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
C53 C54 H54C 109.00 . . . no
H54A C54 H54B 110.00 . . . no
H54A C54 H54C 110.00 . . . no
C53A C54A H54D 110.00 . . . no
C53A C54A H54E 109.00 . . . no
C53A C54A H54F 110.00 . . . no
H54D C54A H54E 109.00 . . . no
H54D C54A H54F 109.00 . . . no
H54E C54A H54F 109.00 . . . no

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
P2 Ru1 P1 C14 165.1(2) . . . . no
P2 Ru1 P1 C15 -81.7(2) . . . . no
P2 Ru1 P1 C21 43.3(2) . . . . no
P3 Ru1 P1 C14 80.9(2) . . . . no
P3 Ru1 P1 C15 -165.9(2) . . . . no
P3 Ru1 P1 C21 -40.9(2) . . . . no
O1 Ru1 P1 C14 -101.6(4) . . . . no
O1 Ru1 P1 C15 11.7(4) . . . . no
O1 Ru1 P1 C21 136.7(4) . . . . no
O2 Ru1 P1 C14 -83.0(8) . . . . no
O2 Ru1 P1 C15 30.2(8) . . . . no
O2 Ru1 P1 C21 155.2(8) . . . . no
C2 Ru1 P1 C14 -16.8(2) . . . . no
C2 Ru1 P1 C15 96.4(2) . . . . no
C2 Ru1 P1 C21 -138.5(2) . . . . no
C53 Ru1 P1 C14 -95.0(4) . . . . no
C53 Ru1 P1 C15 18.3(4) . . . . no
C53 Ru1 P1 C21 143.3(4) . . . . no
P1 Ru1 P2 C40 -86.3(4) . . . . no
P1 Ru1 P2 C41 156.1(4) . . . . no
P1 Ru1 P2 C47 34.8(3) . . . . no
P3 Ru1 P2 C40 5.8(4) . . . . no
P3 Ru1 P2 C41 -111.9(4) . . . . no
P3 Ru1 P2 C47 126.8(3) . . . . no
O1 Ru1 P2 C40 171.5(5) . . . . no
O1 Ru1 P2 C41 53.8(5) . . . . no
O1 Ru1 P2 C47 -67.5(4) . . . . no
O2 Ru1 P2 C40 114.2(5) . . . . no
O2 Ru1 P2 C41 -3.4(5) . . . . no
O2 Ru1 P2 C47 -124.7(4) . . . . no
C53 Ru1 P2 C40 142.8(5) . . . . no
C53 Ru1 P2 C41 25.1(5) . . . . no
C53 Ru1 P2 C47 -96.2(4) . . . . no
P1 Ru1 P3 C27 -47.4(4) . . . . no
P1 Ru1 P3 C33 -168.1(5) . . . . no
P1 Ru1 P3 C39 76.3(4) . . . . no
P2 Ru1 P3 C27 -149.6(4) . . . . no
P2 Ru1 P3 C33 89.7(5) . . . . no
P2 Ru1 P3 C39 -25.9(4) . . . . no
O2 Ru1 P3 C27 126.3(5) . . . . no
O2 Ru1 P3 C33 5.6(6) . . . . no
O2 Ru1 P3 C39 -110.0(5) . . . . no
C2 Ru1 P3 C27 42.3(4) . . . . no
C2 Ru1 P3 C33 -78.4(5) . . . . no
C2 Ru1 P3 C39 166.0(4) . . . . no
C53 Ru1 P3 C27 128.0(5) . . . . no
C53 Ru1 P3 C33 7.3(7) . . . . no
C53 Ru1 P3 C39 -108.3(6) . . . . no
P1 Ru1 O1 C53 169.5(8) . . . . no
P2 Ru1 O1 C53 -87.7(9) . . . . no
O2 Ru1 O1 C53 -2.4(8) . . . . no
C2 Ru1 O1 C53 81.3(9) . . . . no
P1 Ru1 O2 C53 -19.3(14) . . . . no
P2 Ru1 O2 C53 95.5(8) . . . . no
P3 Ru1 O2 C53 177.6(8) . . . . no
O1 Ru1 O2 C53 2.4(8) . . . . no
C2 Ru1 O2 C53 -86.9(8) . . . . no
P1 Ru1 C2 N1 -7.1(4) . . . . no
P1 Ru1 C2 C3 174.8(4) . . . . no
P3 Ru1 C2 N1 -100.5(4) . . . . no
P3 Ru1 C2 C3 81.5(4) . . . . no
O1 Ru1 C2 N1 94.8(5) . . . . no
O1 Ru1 C2 C3 -83.3(4) . . . . no
O2 Ru1 C2 N1 152.5(5) . . . . no
O2 Ru1 C2 C3 -25.6(4) . . . . no
C53 Ru1 C2 N1 123.5(5) . . . . no
C53 Ru1 C2 C3 -54.6(4) . . . . no
P1 Ru1 C53 O1 -13.5(11) . . . . no
P1 Ru1 C53 O2 170.7(7) . . . . no
P2 Ru1 C53 O1 92.4(9) . . . . no
P2 Ru1 C53 O2 -83.5(8) . . . . no
P3 Ru1 C53 O1 172.5(8) . . . . no
P3 Ru1 C53 O2 -3.4(11) . . . . no
O1 Ru1 C53 O2 -175.8(14) . . . . no
O2 Ru1 C53 O1 175.8(14) . . . . no
C2 Ru1 C53 O1 -95.3(9) . . . . no
C2 Ru1 C53 O2 88.9(8) . . . . no
Ru1 P1 C14 C13 55.4(3) . . . . no
C15 P1 C14 C13 -67.5(3) . . . . no
C21 P1 C14 C13 -171.6(3) . . . . no
Ru1 P1 C15 C16 -28.8(4) . . . . no
Ru1 P1 C15 C20 152.7(3) . . . . no
C14 P1 C15 C16 92.2(4) . . . . no
C14 P1 C15 C20 -86.3(4) . . . . no
C21 P1 C15 C16 -163.9(4) . . . . no
C21 P1 C15 C20 17.6(4) . . . . no
Ru1 P1 C21 C22 99.4(4) . . . . no
Ru1 P1 C21 C26 -76.9(4) . . . . no
C14 P1 C21 C22 -27.5(4) . . . . no
C14 P1 C21 C26 156.1(4) . . . . no
C15 P1 C21 C22 -129.6(4) . . . . no
C15 P1 C21 C26 54.1(4) . . . . no
Ru1 P2 C40 C39 20.1(7) . . . . no
C41 P2 C40 C39 144.3(6) . . . . no
C47 P2 C40 C39 -110.4(6) . . . . no
Ru1 P2 C41 C42 81.5(10) . . . . no
Ru1 P2 C41 C46 -86.2(10) . . . . no
C40 P2 C41 C42 -38.8(11) . . . . no
C40 P2 C41 C46 153.5(9) . . . . no
C47 P2 C41 C42 -146.8(9) . . . . no
C47 P2 C41 C46 45.5(10) . . . . no
Ru1 P2 C47 C48 31.7(5) . . . . no
Ru1 P2 C47 C52 -148.7(4) . . . . no
C40 P2 C47 C48 155.2(4) . . . . no
C40 P2 C47 C52 -25.2(6) . . . . no
C41 P2 C47 C48 -96.6(5) . . . . no
C41 P2 C47 C52 83.1(6) . . . . no
Ru1 P3 C27 C28 131.0(4) . . . . no
Ru1 P3 C27 C32 -53.7(5) . . . . no
C33 P3 C27 C28 -99.6(5) . . . . no
C33 P3 C27 C32 75.7(5) . . . . no
C39 P3 C27 C28 4.7(5) . . . . no
C39 P3 C27 C32 180.0(4) . . . . no
Ru1 P3 C33 C34 -173.9(7) . . . . no
Ru1 P3 C33 C38 -1.0(10) . . . . no
C27 P3 C33 C34 51.9(9) . . . . no
C27 P3 C33 C38 -135.1(8) . . . . no
C39 P3 C33 C34 -54.0(10) . . . . no
C39 P3 C33 C38 118.9(9) . . . . no
Ru1 P3 C39 C40 46.1(6) . . . . no
C27 P3 C39 C40 -179.0(5) . . . . no
C33 P3 C39 C40 -78.5(7) . . . . no
Ru1 O1 C53 O2 4.2(14) . . . . no
Ru1 O1 C53 C54 -175.7(11) . . . . no
Ru1 O2 C53 O1 -4.2(14) . . . . no
Ru1 O2 C53 C54 175.6(11) . . . . no
C2 N1 C1 N2 -0.8(5) . . . . no
C13 N1 C1 Ag1 -5.2(6) . . . . no
C2 N1 C1 Ag1 170.1(3) . . . . no
C13 N1 C2 C3 175.3(4) . . . . no
C1 N1 C13 C14 -141.0(4) . . . . no
C2 N1 C13 C14 44.3(6) . . . . no
C13 N1 C1 N2 -176.2(4) . . . . no
C1 N1 C2 Ru1 -178.1(3) . . . . no
C1 N1 C2 C3 0.3(5) . . . . no
C13 N1 C2 Ru1 -3.1(6) . . . . no
C1 N2 C3 C2 -1.0(5) . . . . no
C4 N2 C3 C2 -179.4(4) . . . . no
C1 N2 C4 C5 102.3(5) . . . . no
C1 N2 C4 C9 -79.9(5) . . . . no
C3 N2 C4 C5 -79.6(5) . . . . no
C3 N2 C4 C9 98.2(5) . . . . no
C4 N2 C1 Ag1 7.9(6) . . . . no
C4 N2 C1 N1 179.4(4) . . . . no
C3 N2 C1 Ag1 -170.4(3) . . . . no
C3 N2 C1 N1 1.1(4) . . . . no
Ru1 C2 C3 N2 179.0(3) . . . . no
N1 C2 C3 N2 0.4(4) . . . . no
N2 C4 C5 C10 -2.8(7) . . . . no
C9 C4 C5 C6 -0.6(7) . . . . no
N2 C4 C5 C6 177.2(4) . . . . no
C5 C4 C9 C11 -178.3(4) . . . . no
C5 C4 C9 C8 0.5(7) . . . . no
N2 C4 C9 C11 3.9(7) . . . . no
C9 C4 C5 C10 179.4(5) . . . . no
N2 C4 C9 C8 -177.2(4) . . . . no
C10 C5 C6 C7 -179.8(5) . . . . no
C4 C5 C6 C7 0.3(8) . . . . no
C5 C6 C7 C12 -177.8(5) . . . . no
C5 C6 C7 C8 0.1(8) . . . . no
C6 C7 C8 C9 -0.2(8) . . . . no
C12 C7 C8 C9 177.7(5) . . . . no
C7 C8 C9 C4 -0.1(7) . . . . no
C7 C8 C9 C11 178.7(5) . . . . no
N1 C13 C14 P1 -69.8(4) . . . . no
C20 C15 C16 C17 -1.8(7) . . . . no
P1 C15 C20 C19 -179.6(4) . . . . no
P1 C15 C16 C17 179.6(4) . . . . no
C16 C15 C20 C19 1.9(7) . . . . no
C15 C16 C17 C18 0.4(7) . . . . no
C16 C17 C18 C19 1.0(7) . . . . no
C17 C18 C19 C20 -0.9(7) . . . . no
C18 C19 C20 C15 -0.5(7) . . . . no
C26 C21 C22 C23 1.1(7) . . . . no
P1 C21 C26 C25 176.2(4) . . . . no
P1 C21 C22 C23 -175.3(4) . . . . no
C22 C21 C26 C25 -0.3(7) . . . . no
C21 C22 C23 C24 -0.6(8) . . . . no
C22 C23 C24 C25 -0.6(9) . . . . no
C23 C24 C25 C26 1.4(9) . . . . no
C24 C25 C26 C21 -0.9(8) . . . . no
P3 C27 C28 C29 176.4(4) . . . . no
C32 C27 C28 C29 1.2(7) . . . . no
C28 C27 C32 C31 -0.3(7) . . . . no
P3 C27 C32 C31 -175.8(4) . . . . no
C27 C28 C29 C30 -1.0(7) . . . . no
C28 C29 C30 C31 -0.3(7) . . . . no
C29 C30 C31 C32 1.2(7) . . . . no
C30 C31 C32 C27 -0.9(7) . . . . no
C38 C33 C34 C35 5.8(15) . . . . no
P3 C33 C38 C37 -177.0(8) . . . . no
P3 C33 C34 C35 178.8(8) . . . . no
C34 C33 C38 C37 -3.9(15) . . . . no
C33 C34 C35 C36 2.0(15) . . . . no
C34 C35 C36 C37 -11.3(14) . . . . no
C35 C36 C37 C38 12.8(13) . . . . no
C36 C37 C38 C33 -5.2(14) . . . . no
P3 C39 C40 P2 -40.3(7) . . . . no
P2 C41 C42 C43 -172.0(10) . . . . no
C42 C41 C46 C45 2.8(17) . . . . no
C46 C41 C42 C43 -4.1(17) . . . . no
P2 C41 C46 C45 170.9(9) . . . . no
C41 C42 C43 C44 0.8(18) . . . . no
C42 C43 C44 C45 4.0(17) . . . . no
C43 C44 C45 C46 -5.2(16) . . . . no
C44 C45 C46 C41 1.7(17) . . . . no
P2 C47 C48 C49 -178.0(4) . . . . no
C52 C47 C48 C49 2.3(7) . . . . no
P2 C47 C52 C51 177.3(5) . . . . no
C48 C47 C52 C51 -3.1(8) . . . . no
C47 C48 C49 C50 -0.3(7) . . . . no
C48 C49 C50 C51 -1.0(8) . . . . no
C49 C50 C51 C52 0.2(10) . . . . no
C50 C51 C52 C47 1.9(10) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C3 H3 O2 0.9500 2.4400 2.879(12) 108.00 . yes
C3 H3 O2A 0.9500 2.3900 2.867(17) 111.00 . yes
C16 H16 O1 0.9500 2.1000 2.901(11) 141.00 . yes
C16 H16 O1A 0.9500 2.3700 3.147(14) 138.00 . yes
C38 H38 O2 0.9500 2.1200 3.044(13) 165.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# 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_compound_2b
_database_code_depnum_ccdc_archive 'CCDC 1860101'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H54 N2 O2 P3 Ru, 2.516(C4 H8 O), Br'
_chemical_formula_structural     ?
_chemical_formula_sum            'C64.05 H74.12 Br N2 O4.51 P3 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1218.29
_chemical_compound_source        'see text'

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'
Br Br -0.2901 2.4595 ' 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'
P P 0.1023 0.0942 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   11.7840(15)
_cell_length_b                   20.151(3)
_cell_length_c                   26.982(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.446(4)
_cell_angle_gamma                90
_cell_volume                     6256.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.5298
_cell_measurement_theta_max      26.0074
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.149
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2531
_exptl_absorpt_coefficient_mu    1.013
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           30 s per frame
dx                                  55 mm
1952 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            121874
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             11452
# number of observed reflections (> n sig(I))
_reflns_number_gt                10203
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,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)+(0.0588P)²+12.5626P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         11452
_refine_ls_number_parameters     710
_refine_ls_number_restraints     180
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.084

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.53741(2) 0.29581(2) 0.57621(2) 1.000 0.0136(1) d . . .
Br1 Br Uani 0.48281(3) 0.16134(2) 0.33282(2) 1.000 0.0343(1) d . . .
P1 P Uani 0.60331(6) 0.20733(3) 0.62688(3) 1.000 0.0159(2) d . . .
P2 P Uani 0.62310(6) 0.27943(3) 0.50488(3) 1.000 0.0149(2) d . . .
P3 P Uani 0.38665(6) 0.23798(3) 0.53044(3) 1.000 0.0150(2) d . . .
O1 O Uani 0.65814(17) 0.37942(10) 0.60515(8) 1.000 0.0206(6) d . . .
O2 O Uani 0.50486(16) 0.39511(9) 0.54455(7) 1.000 0.0178(6) d . . .
N1 N Uani 0.4595(2) 0.31696(12) 0.67988(9) 1.000 0.0184(7) d . . .
N2 N Uani 0.3125(2) 0.38306(12) 0.66341(9) 1.000 0.0183(7) d . . .
C1 C Uani 0.3813(3) 0.34865(14) 0.70035(11) 1.000 0.0203(8) d . . .
C2 C Uani 0.4420(2) 0.32893(13) 0.62753(10) 1.000 0.0166(8) d . . .
O3 O Uani 0.3340(4) 0.3570(2) 0.36338(17) 0.834(6) 0.0715(14) d UP . .
C3 C Uani 0.3495(2) 0.37170(14) 0.61853(11) 1.000 0.0175(8) d . . .
C4 C Uani 0.2148(2) 0.42414(14) 0.66812(11) 1.000 0.0196(8) d . . .
C5 C Uani 0.1059(3) 0.40863(15) 0.63876(11) 1.000 0.0223(9) d . . .
C6 C Uani 0.0126(3) 0.44984(17) 0.64277(12) 1.000 0.0271(9) d . . .
C7 C Uani 0.0275(3) 0.50442(17) 0.67478(12) 1.000 0.0302(10) d . . .
C8 C Uani 0.1378(3) 0.51747(17) 0.70379(12) 1.000 0.0300(10) d . . .
C9 C Uani 0.2337(3) 0.47801(16) 0.70146(11) 1.000 0.0253(9) d . . .
C10 C Uani 0.0859(3) 0.34992(16) 0.60315(13) 1.000 0.0277(9) d . . .
C11 C Uani -0.0733(3) 0.5496(2) 0.67752(15) 1.000 0.0423(12) d . . .
C12 C Uani 0.3520(3) 0.49510(18) 0.73313(13) 1.000 0.0344(11) d . . .
C13 C Uani 0.5536(3) 0.27653(15) 0.70964(11) 1.000 0.0214(8) d . . .
C14 C Uani 0.5527(3) 0.20740(14) 0.68704(11) 1.000 0.0209(8) d . . .
C15 C Uani 0.7616(3) 0.20808(15) 0.65232(11) 1.000 0.0208(8) d . . .
C16 C Uani 0.8181(3) 0.26899(16) 0.66293(11) 1.000 0.0247(9) d . . .
C17 C Uani 0.9369(3) 0.27186(18) 0.68216(12) 1.000 0.0306(10) d . . .
C18 C Uani 1.0018(3) 0.21401(19) 0.69008(14) 1.000 0.0361(10) d . . .
C19 C Uani 0.9466(3) 0.15333(19) 0.68073(14) 1.000 0.0349(11) d . . .
C20 C Uani 0.8272(3) 0.15005(17) 0.66230(12) 1.000 0.0276(10) d . . .
C21 C Uani 0.5794(2) 0.12042(14) 0.60764(11) 1.000 0.0192(8) d . . .
C22 C Uani 0.5285(3) 0.07432(15) 0.63482(12) 1.000 0.0236(9) d . . .
C23 C Uani 0.5154(3) 0.00839(15) 0.61942(13) 1.000 0.0283(10) d . . .
C24 C Uani 0.5528(3) -0.01249(16) 0.57699(13) 1.000 0.0317(10) d . . .
C25 C Uani 0.6035(3) 0.03279(16) 0.54957(13) 1.000 0.0288(10) d . . .
C26 C Uani 0.6169(3) 0.09834(15) 0.56479(11) 1.000 0.0220(9) d . . .
C27 C Uani 0.4986(2) 0.25894(14) 0.45349(10) 1.000 0.0176(8) d . . .
C28 C Uani 0.4277(2) 0.20463(14) 0.47306(11) 1.000 0.0183(8) d . . .
C29 C Uani 0.7345(2) 0.21775(14) 0.49893(11) 1.000 0.0175(8) d . . .
C30 C Uani 0.7226(3) 0.17453(14) 0.45757(11) 1.000 0.0216(8) d . . .
C31 C Uani 0.8092(3) 0.12844(16) 0.45540(13) 1.000 0.0291(10) d . . .
C32 C Uani 0.9075(3) 0.12417(16) 0.49407(14) 1.000 0.0312(10) d . . .
C33 C Uani 0.9197(3) 0.16659(16) 0.53532(13) 1.000 0.0268(10) d . . .
C34 C Uani 0.8342(3) 0.21301(14) 0.53759(11) 1.000 0.0203(8) d . . .
C35 C Uani 0.6854(2) 0.35455(14) 0.48310(11) 1.000 0.0177(8) d . . .
C36 C Uani 0.6308(3) 0.39035(16) 0.44080(13) 1.000 0.0307(10) d . . .
C37 C Uani 0.6818(3) 0.44741(17) 0.42631(14) 1.000 0.0375(11) d . . .
C38 C Uani 0.7879(3) 0.46911(16) 0.45367(13) 1.000 0.0312(10) d . . .
C39 C Uani 0.8420(3) 0.43461(16) 0.49631(14) 1.000 0.0299(10) d . . .
C40 C Uani 0.7910(3) 0.37811(16) 0.51095(13) 1.000 0.0265(9) d . . .
C41 C Uani 0.2552(2) 0.28535(14) 0.50083(11) 1.000 0.0180(8) d . . .
C42 C Uani 0.2631(3) 0.35164(14) 0.48647(11) 1.000 0.0206(8) d . . .
C43 C Uani 0.1648(3) 0.38514(15) 0.46077(12) 1.000 0.0247(9) d . . .
C44 C Uani 0.0577(3) 0.35379(16) 0.44907(13) 1.000 0.0283(10) d . . .
C45 C Uani 0.0484(3) 0.28860(17) 0.46368(14) 1.000 0.0310(10) d . . .
C46 C Uani 0.1465(3) 0.25448(16) 0.48907(12) 1.000 0.0255(9) d . . .
C47 C Uani 0.3186(2) 0.16843(14) 0.55658(11) 1.000 0.0183(8) d . . .
C48 C Uani 0.2803(2) 0.17799(15) 0.60134(11) 1.000 0.0208(9) d . . .
C49 C Uani 0.2230(3) 0.12752(16) 0.62099(12) 1.000 0.0251(9) d . . .
C50 C Uani 0.2020(3) 0.06731(16) 0.59558(13) 1.000 0.0297(10) d . . .
C51 C Uani 0.2392(3) 0.05742(16) 0.55105(13) 1.000 0.0297(10) d . . .
C52 C Uani 0.2978(3) 0.10773(15) 0.53135(12) 1.000 0.0230(9) d . . .
C53 C Uani 0.5943(2) 0.41825(14) 0.57425(11) 1.000 0.0201(9) d . . .
C54 C Uani 0.6236(3) 0.49051(16) 0.57217(14) 1.000 0.0320(10) d . . .
O4 O Uani 0.2020(3) 0.47982(19) 0.21550(15) 0.755(6) 0.0494(11) d UP . .
C55 C Uani 0.2670(6) 0.2986(3) 0.3554(2) 0.834(6) 0.0654(17) d UP . .
C56 C Uani 0.2246(6) 0.2914(3) 0.2998(2) 0.834(6) 0.0671(17) d UP . .
C57 C Uani 0.3050(6) 0.3255(4) 0.2763(3) 0.834(6) 0.0765(17) d UP . .
C58 C Uani 0.3796(7) 0.3581(4) 0.3224(3) 0.834(6) 0.0840(17) d UP . .
O5 O Uani 0.7619(4) 0.3266(2) 0.28521(13) 0.927(6) 0.0678(11) d UP . .
C59 C Uani 0.1394(5) 0.5391(3) 0.2179(2) 0.755(6) 0.0515(16) d UP . .
C60 C Uani 0.2149(5) 0.5820(3) 0.2586(2) 0.755(6) 0.0476(14) d UP . .
C61 C Uani 0.3363(5) 0.5569(3) 0.2592(3) 0.755(6) 0.0533(16) d UP . .
C62 C Uani 0.3178(5) 0.5016(3) 0.2194(2) 0.755(6) 0.0503(16) d UP . .
C63 C Uani 0.7222(6) 0.3389(3) 0.3276(2) 0.927(6) 0.0761(16) d UP . .
C64 C Uani 0.7492(5) 0.2856(3) 0.36402(19) 0.927(6) 0.0604(16) d UP . .
C65 C Uani 0.8151(6) 0.2361(3) 0.3403(2) 0.927(6) 0.0730(16) d UP . .
C66 C Uani 0.8527(5) 0.2815(3) 0.29972(19) 0.927(6) 0.0652(16) d UP . .
H1 H Uiso 0.37570 0.34700 0.73490 1.000 0.0240 c RU . .
H3 H Uiso 0.31580 0.39070 0.58650 1.000 0.0210 c RU . .
H6 H Uiso -0.06260 0.44020 0.62310 1.000 0.0320 c RU . .
H8 H Uiso 0.14820 0.55460 0.72600 1.000 0.0360 c RU . .
H10A H Uiso 0.10690 0.36190 0.57110 1.000 0.0420 c RU . .
H10B H Uiso 0.00370 0.33720 0.59660 1.000 0.0420 c RU . .
H10C H Uiso 0.13390 0.31260 0.61870 1.000 0.0420 c RU . .
H11A H Uiso -0.07940 0.58430 0.65170 1.000 0.0630 c RU . .
H11B H Uiso -0.06050 0.57000 0.71120 1.000 0.0630 c RU . .
H11C H Uiso -0.14540 0.52370 0.67140 1.000 0.0630 c RU . .
H12A H Uiso 0.41010 0.49180 0.71220 1.000 0.0520 c RU . .
H12B H Uiso 0.37170 0.46410 0.76170 1.000 0.0520 c RU . .
H12C H Uiso 0.35090 0.54050 0.74610 1.000 0.0520 c RU . .
H13A H Uiso 0.54400 0.27330 0.74510 1.000 0.0260 c RU . .
H13B H Uiso 0.62930 0.29810 0.71000 1.000 0.0260 c RU . .
H14A H Uiso 0.47280 0.18930 0.68090 1.000 0.0250 c RU . .
H14B H Uiso 0.60340 0.17800 0.71170 1.000 0.0250 c RU . .
H16 H Uiso 0.77450 0.30900 0.65690 1.000 0.0300 c RU . .
H17 H Uiso 0.97390 0.31360 0.68990 1.000 0.0370 c RU . .
H18 H Uiso 1.08370 0.21600 0.70190 1.000 0.0430 c RU . .
H19 H Uiso 0.99060 0.11360 0.68700 1.000 0.0420 c RU . .
H20 H Uiso 0.79000 0.10810 0.65650 1.000 0.0330 c RU . .
H22 H Uiso 0.50260 0.08810 0.66420 1.000 0.0280 c RU . .
H23 H Uiso 0.48040 -0.02240 0.63820 1.000 0.0340 c RU . .
H24 H Uiso 0.54410 -0.05760 0.56660 1.000 0.0380 c RU . .
H25 H Uiso 0.62910 0.01870 0.52020 1.000 0.0350 c RU . .
H26 H Uiso 0.65210 0.12880 0.54580 1.000 0.0260 c RU . .
H27A H Uiso 0.44990 0.29880 0.44350 1.000 0.0210 c RU . .
H27B H Uiso 0.52600 0.24280 0.42340 1.000 0.0210 c RU . .
H28A H Uiso 0.47490 0.16390 0.48140 1.000 0.0220 c RU . .
H28B H Uiso 0.35740 0.19360 0.44700 1.000 0.0220 c RU . .
H30 H Uiso 0.65530 0.17670 0.43090 1.000 0.0260 c RU . .
H31 H Uiso 0.80090 0.09950 0.42700 1.000 0.0350 c RU . .
H32 H Uiso 0.96610 0.09240 0.49240 1.000 0.0370 c RU . .
H33 H Uiso 0.98680 0.16390 0.56210 1.000 0.0320 c RU . .
H34 H Uiso 0.84360 0.24210 0.56590 1.000 0.0240 c RU . .
H36 H Uiso 0.55790 0.37580 0.42150 1.000 0.0370 c RU . .
H37 H Uiso 0.64310 0.47160 0.39730 1.000 0.0450 c RU . .
H38 H Uiso 0.82340 0.50750 0.44320 1.000 0.0380 c RU . .
H39 H Uiso 0.91450 0.44960 0.51570 1.000 0.0360 c RU . .
H40 H Uiso 0.82890 0.35500 0.54060 1.000 0.0320 c RU . .
H42 H Uiso 0.33590 0.37380 0.49430 1.000 0.0250 c RU . .
H43 H Uiso 0.17110 0.43010 0.45110 1.000 0.0300 c RU . .
H44 H Uiso -0.00890 0.37690 0.43120 1.000 0.0340 c RU . .
H45 H Uiso -0.02500 0.26710 0.45640 1.000 0.0370 c RU . .
H46 H Uiso 0.13940 0.20950 0.49860 1.000 0.0310 c RU . .
H48 H Uiso 0.29340 0.21930 0.61860 1.000 0.0250 c RU . .
H49 H Uiso 0.19810 0.13410 0.65180 1.000 0.0300 c RU . .
H50 H Uiso 0.16210 0.03300 0.60890 1.000 0.0360 c RU . .
H51 H Uiso 0.22480 0.01620 0.53370 1.000 0.0360 c RU . .
H52 H Uiso 0.32360 0.10070 0.50080 1.000 0.0280 c RU . .
H54A H Uiso 0.60840 0.50520 0.53670 1.000 0.0480 c RU . .
H54B H Uiso 0.70590 0.49720 0.58780 1.000 0.0480 c RU . .
H54C H Uiso 0.57570 0.51630 0.59070 1.000 0.0480 c RU . .
H55A H Uiso 0.20070 0.30180 0.37240 0.834(6) 0.0790 c RUP . .
H55B H Uiso 0.31500 0.25980 0.36940 0.834(6) 0.0790 c RUP . .
H56A H Uiso 0.22060 0.24390 0.29020 0.834(6) 0.0800 c RUP . .
H56B H Uiso 0.14610 0.31100 0.28910 0.834(6) 0.0800 c RUP . .
H57A H Uiso 0.26590 0.35850 0.25120 0.834(6) 0.0920 c RUP . .
H57B H Uiso 0.35040 0.29440 0.25970 0.834(6) 0.0920 c RUP . .
H58A H Uiso 0.45590 0.33550 0.33050 0.834(6) 0.1010 c RUP . .
H58B H Uiso 0.39330 0.40490 0.31410 0.834(6) 0.1010 c RUP . .
H59A H Uiso 0.06410 0.52930 0.22710 0.755(6) 0.0620 c RUP . .
H59B H Uiso 0.12410 0.56210 0.18480 0.755(6) 0.0620 c RUP . .
H60A H Uiso 0.20720 0.62960 0.24940 0.755(6) 0.0570 c RUP . .
H60B H Uiso 0.19440 0.57560 0.29200 0.755(6) 0.0570 c RUP . .
H61A H Uiso 0.37350 0.53950 0.29320 0.755(6) 0.0640 c RUP . .
H61B H Uiso 0.38550 0.59270 0.25000 0.755(6) 0.0640 c RUP . .
H62A H Uiso 0.32890 0.51860 0.18640 0.755(6) 0.0600 c RUP . .
H62B H Uiso 0.37320 0.46470 0.23030 0.755(6) 0.0600 c RUP . .
H63A H Uiso 0.63690 0.34510 0.31830 0.927(6) 0.0920 c RUP . .
H63B H Uiso 0.75720 0.38060 0.34320 0.927(6) 0.0920 c RUP . .
H64A H Uiso 0.67720 0.26570 0.37070 0.927(6) 0.0730 c RUP . .
H64B H Uiso 0.79710 0.30210 0.39640 0.927(6) 0.0730 c RUP . .
H65A H Uiso 0.76500 0.19910 0.32450 0.927(6) 0.0880 c RUP . .
H65B H Uiso 0.88290 0.21830 0.36490 0.927(6) 0.0880 c RUP . .
H66A H Uiso 0.92610 0.30490 0.31440 0.927(6) 0.0790 c RUP . .
H66B H Uiso 0.86390 0.25500 0.27030 0.927(6) 0.0790 c RUP . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2789(9) . . yes
Ru1 P2 2.3813(10) . . yes
Ru1 P3 2.2569(9) . . yes
Ru1 O1 2.235(2) . . yes
Ru1 O2 2.1771(19) . . yes
Ru1 C2 2.073(3) . . yes
P1 C14 1.846(3) . . yes
P1 C15 1.844(4) . . yes
P1 C21 1.831(3) . . yes
P2 C27 1.835(3) . . yes
P2 C29 1.840(3) . . yes
P2 C35 1.834(3) . . yes
P3 C28 1.845(3) . . yes
P3 C41 1.848(3) . . yes
P3 C47 1.830(3) . . yes
O1 C53 1.266(3) . . yes
O2 C53 1.267(3) . . yes
N1 C1 1.335(4) . . yes
N1 C2 1.404(4) . . yes
N1 C13 1.468(4) . . yes
N2 C1 1.335(4) . . yes
N2 C3 1.392(4) . . yes
N2 C4 1.446(4) . . yes
C2 C3 1.370(4) . . no
O3 C55 1.408(8) . . yes
O3 C58 1.330(9) . . yes
C4 C5 1.391(4) . . no
C4 C9 1.397(4) . . no
C5 C10 1.510(4) . . no
C5 C6 1.401(5) . . no
C6 C7 1.386(5) . . no
C7 C8 1.390(5) . . no
C7 C11 1.511(5) . . no
C8 C9 1.394(5) . . no
C9 C12 1.510(5) . . no
C13 C14 1.520(4) . . no
C15 C16 1.396(5) . . no
C15 C20 1.396(5) . . no
C16 C17 1.385(5) . . no
C17 C18 1.385(5) . . no
C18 C19 1.383(5) . . no
C19 C20 1.389(5) . . no
C21 C22 1.397(4) . . no
C21 C26 1.397(4) . . no
C22 C23 1.391(4) . . no
C23 C24 1.378(5) . . no
C24 C25 1.388(5) . . no
C25 C26 1.382(4) . . no
C27 C28 1.538(4) . . no
C29 C30 1.399(4) . . no
C29 C34 1.396(4) . . no
C30 C31 1.390(5) . . no
C31 C32 1.385(5) . . no
C32 C33 1.386(5) . . no
C33 C34 1.386(5) . . no
C35 C36 1.386(4) . . no
C35 C40 1.391(4) . . no
C36 C37 1.392(5) . . no
C37 C38 1.379(5) . . no
C38 C39 1.377(5) . . no
C39 C40 1.384(5) . . no
C41 C42 1.400(4) . . no
C41 C46 1.398(4) . . no
C42 C43 1.390(5) . . no
C43 C44 1.386(5) . . no
C44 C45 1.383(5) . . no
C45 C46 1.392(5) . . no
C47 C48 1.391(4) . . no
C47 C52 1.396(4) . . no
C48 C49 1.388(4) . . no
C49 C50 1.389(5) . . no
C50 C51 1.379(5) . . no
C51 C52 1.395(5) . . no
C53 C54 1.500(4) . . no
C1 H1 0.9500 . . no
C3 H3 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11C 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C12 H12A 0.9800 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27B 0.9900 . . no
C27 H27A 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
O4 C59 1.413(7) . . yes
O4 C62 1.416(7) . . yes
C55 C56 1.483(8) . . no
C56 C57 1.425(10) . . no
C57 C58 1.510(11) . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56B 0.9900 . . no
C56 H56A 0.9900 . . no
C57 H57A 0.9900 . . no
C57 H57B 0.9900 . . no
C58 H58B 0.9900 . . no
C58 H58A 0.9900 . . no
O5 C63 1.349(7) . . yes
O5 C66 1.394(7) . . yes
C59 C60 1.524(8) . . no
C60 C61 1.514(9) . . no
C61 C62 1.530(9) . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60B 0.9900 . . no
C60 H60A 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62B 0.9900 . . no
C62 H62A 0.9900 . . no
C63 C64 1.444(8) . . no
C64 C65 1.491(9) . . no
C65 C66 1.563(8) . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64A 0.9900 . . no
C64 H64B 0.9900 . . no
C65 H65A 0.9900 . . no
C65 H65B 0.9900 . . no
C66 H66A 0.9900 . . no
C66 H66B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 103.14(3) . . . yes
P1 Ru1 P3 92.90(3) . . . yes
P1 Ru1 O1 105.74(6) . . . yes
P1 Ru1 O2 164.35(6) . . . yes
P1 Ru1 C2 90.85(8) . . . yes
P1 Ru1 C53 135.19(7) . . . yes
P2 Ru1 P3 84.67(3) . . . yes
P2 Ru1 O1 92.18(6) . . . yes
P2 Ru1 O2 83.10(5) . . . yes
P2 Ru1 C2 165.92(8) . . . yes
P2 Ru1 C53 87.61(6) . . . yes
P3 Ru1 O1 161.32(6) . . . yes
P3 Ru1 O2 102.04(6) . . . yes
P3 Ru1 C2 93.18(7) . . . yes
P3 Ru1 C53 131.68(7) . . . yes
O1 Ru1 O2 59.28(7) . . . yes
O1 Ru1 C2 85.41(9) . . . yes
O1 Ru1 C53 29.64(8) . . . yes
O2 Ru1 C2 83.75(9) . . . yes
O2 Ru1 C53 29.65(8) . . . yes
C2 Ru1 C53 83.44(9) . . . yes
Ru1 P1 C14 113.21(10) . . . yes
Ru1 P1 C15 113.80(10) . . . yes
Ru1 P1 C21 124.51(10) . . . yes
C14 P1 C15 99.51(15) . . . yes
C14 P1 C21 101.01(13) . . . yes
C15 P1 C21 101.24(13) . . . yes
Ru1 P2 C27 103.45(9) . . . yes
Ru1 P2 C29 126.80(10) . . . yes
Ru1 P2 C35 114.42(9) . . . yes
C27 P2 C29 104.56(13) . . . yes
C27 P2 C35 104.70(13) . . . yes
C29 P2 C35 100.79(12) . . . yes
Ru1 P3 C28 109.23(9) . . . yes
Ru1 P3 C41 117.22(9) . . . yes
Ru1 P3 C47 122.90(10) . . . yes
C28 P3 C41 99.92(13) . . . yes
C28 P3 C47 105.09(13) . . . yes
C41 P3 C47 99.56(12) . . . yes
Ru1 O1 C53 89.58(16) . . . yes
Ru1 O2 C53 92.17(16) . . . yes
C1 N1 C2 111.7(2) . . . yes
C1 N1 C13 123.2(2) . . . yes
C2 N1 C13 125.2(2) . . . yes
C1 N2 C3 108.1(2) . . . yes
C1 N2 C4 126.8(3) . . . yes
C3 N2 C4 125.1(2) . . . yes
N1 C1 N2 107.6(3) . . . yes
Ru1 C2 N1 129.32(19) . . . yes
Ru1 C2 C3 127.6(2) . . . yes
N1 C2 C3 103.0(2) . . . yes
N2 C3 C2 109.6(2) . . . yes
C55 O3 C58 101.6(5) . . . yes
N2 C4 C5 118.4(3) . . . yes
C5 C4 C9 122.8(3) . . . no
N2 C4 C9 118.8(2) . . . yes
C4 C5 C6 117.8(3) . . . no
C6 C5 C10 119.8(3) . . . no
C4 C5 C10 122.5(3) . . . no
C5 C6 C7 121.5(3) . . . no
C6 C7 C8 118.6(3) . . . no
C8 C7 C11 120.5(3) . . . no
C6 C7 C11 120.9(3) . . . no
C7 C8 C9 122.4(3) . . . no
C4 C9 C12 122.8(3) . . . no
C8 C9 C12 120.2(3) . . . no
C4 C9 C8 117.0(3) . . . no
N1 C13 C14 110.5(2) . . . yes
P1 C14 C13 112.2(2) . . . yes
P1 C15 C20 122.6(2) . . . yes
C16 C15 C20 118.5(3) . . . no
P1 C15 C16 118.9(2) . . . yes
C15 C16 C17 120.8(3) . . . no
C16 C17 C18 120.2(3) . . . no
C17 C18 C19 119.6(3) . . . no
C18 C19 C20 120.5(3) . . . no
C15 C20 C19 120.4(3) . . . no
P1 C21 C22 123.0(2) . . . yes
P1 C21 C26 118.9(2) . . . yes
C22 C21 C26 118.1(3) . . . no
C21 C22 C23 120.7(3) . . . no
C22 C23 C24 120.3(3) . . . no
C23 C24 C25 119.6(3) . . . no
C24 C25 C26 120.3(3) . . . no
C21 C26 C25 120.9(3) . . . no
P2 C27 C28 107.80(18) . . . yes
P3 C28 C27 106.80(19) . . . yes
P2 C29 C30 122.7(2) . . . yes
C30 C29 C34 118.5(3) . . . no
P2 C29 C34 118.8(2) . . . yes
C29 C30 C31 120.1(3) . . . no
C30 C31 C32 120.8(3) . . . no
C31 C32 C33 119.5(3) . . . no
C32 C33 C34 120.1(3) . . . no
C29 C34 C33 121.1(3) . . . no
P2 C35 C40 118.8(2) . . . yes
C36 C35 C40 118.0(3) . . . no
P2 C35 C36 123.2(2) . . . yes
C35 C36 C37 120.6(3) . . . no
C36 C37 C38 120.5(3) . . . no
C37 C38 C39 119.4(3) . . . no
C38 C39 C40 120.2(3) . . . no
C35 C40 C39 121.3(3) . . . no
P3 C41 C46 120.7(2) . . . yes
C42 C41 C46 118.3(3) . . . no
P3 C41 C42 120.9(2) . . . yes
C41 C42 C43 120.2(3) . . . no
C42 C43 C44 120.8(3) . . . no
C43 C44 C45 119.5(3) . . . no
C44 C45 C46 120.1(3) . . . no
C41 C46 C45 121.0(3) . . . no
P3 C47 C52 121.9(2) . . . yes
C48 C47 C52 119.3(3) . . . no
P3 C47 C48 118.7(2) . . . yes
C47 C48 C49 120.4(3) . . . no
C48 C49 C50 120.1(3) . . . no
C49 C50 C51 120.0(3) . . . no
C50 C51 C52 120.2(3) . . . no
C47 C52 C51 120.0(3) . . . no
Ru1 C53 O1 60.78(14) . . . yes
Ru1 C53 O2 58.18(14) . . . yes
O1 C53 O2 119.0(3) . . . yes
O1 C53 C54 121.0(3) . . . yes
O2 C53 C54 120.0(3) . . . yes
Ru1 C53 C54 178.1(2) . . . yes
N2 C1 H1 126.00 . . . no
N1 C1 H1 126.00 . . . no
N2 C3 H3 125.00 . . . no
C2 C3 H3 125.00 . . . no
C7 C6 H6 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C5 C10 H10B 109.00 . . . no
C5 C10 H10C 109.00 . . . no
C5 C10 H10A 110.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
C7 C11 H11A 109.00 . . . no
C7 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
C7 C11 H11B 109.00 . . . no
H11B C11 H11C 110.00 . . . no
H11A C11 H11C 109.00 . . . no
C9 C12 H12B 109.00 . . . no
C9 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 110.00 . . . no
H12B C12 H12C 109.00 . . . no
C9 C12 H12A 109.00 . . . no
N1 C13 H13A 110.00 . . . no
C14 C13 H13A 110.00 . . . no
C14 C13 H13B 110.00 . . . no
H13A C13 H13B 108.00 . . . no
N1 C13 H13B 110.00 . . . no
P1 C14 H14B 109.00 . . . no
C13 C14 H14A 109.00 . . . no
P1 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C13 C14 H14B 109.00 . . . no
C17 C16 H16 120.00 . . . no
C15 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C20 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C15 C20 H20 120.00 . . . no
C19 C20 H20 120.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C25 C24 H24 120.00 . . . no
C23 C24 H24 120.00 . . . no
C26 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C21 C26 H26 120.00 . . . no
C25 C26 H26 119.00 . . . no
P2 C27 H27B 110.00 . . . no
C28 C27 H27A 110.00 . . . no
P2 C27 H27A 110.00 . . . no
H27A C27 H27B 108.00 . . . no
C28 C27 H27B 110.00 . . . no
P3 C28 H28A 110.00 . . . no
P3 C28 H28B 110.00 . . . no
C27 C28 H28B 110.00 . . . no
H28A C28 H28B 109.00 . . . no
C27 C28 H28A 110.00 . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C32 C31 H31 120.00 . . . no
C30 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 119.00 . . . no
C29 C34 H34 119.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C38 C37 H37 120.00 . . . no
C36 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C40 C39 H39 120.00 . . . no
C38 C39 H39 120.00 . . . no
C39 C40 H40 119.00 . . . no
C35 C40 H40 119.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C45 C44 H44 120.00 . . . no
C43 C44 H44 120.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 119.00 . . . no
C41 C46 H46 120.00 . . . no
C47 C48 H48 120.00 . . . no
C49 C48 H48 120.00 . . . no
C50 C49 H49 120.00 . . . no
C48 C49 H49 120.00 . . . no
C49 C50 H50 120.00 . . . no
C51 C50 H50 120.00 . . . no
C52 C51 H51 120.00 . . . no
C50 C51 H51 120.00 . . . no
C47 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C54 H54B 109.00 . . . no
C53 C54 H54C 109.00 . . . no
C53 C54 H54A 110.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
H54A C54 H54B 110.00 . . . no
C59 O4 C62 103.8(4) . . . yes
O3 C55 C56 107.0(5) . . . yes
C55 C56 C57 107.0(6) . . . no
C56 C57 C58 99.7(6) . . . no
O3 C58 C57 114.2(7) . . . yes
O3 C55 H55A 110.00 . . . no
O3 C55 H55B 110.00 . . . no
C56 C55 H55B 110.00 . . . no
H55A C55 H55B 109.00 . . . no
C56 C55 H55A 110.00 . . . no
C55 C56 H56B 110.00 . . . no
C57 C56 H56A 110.00 . . . no
C57 C56 H56B 110.00 . . . no
H56A C56 H56B 109.00 . . . no
C55 C56 H56A 110.00 . . . no
C56 C57 H57B 112.00 . . . no
C58 C57 H57A 112.00 . . . no
C56 C57 H57A 112.00 . . . no
H57A C57 H57B 109.00 . . . no
C58 C57 H57B 112.00 . . . no
O3 C58 H58A 109.00 . . . no
O3 C58 H58B 109.00 . . . no
C57 C58 H58B 109.00 . . . no
H58A C58 H58B 108.00 . . . no
C57 C58 H58A 109.00 . . . no
C63 O5 C66 105.5(4) . . . yes
O4 C59 C60 106.4(5) . . . yes
C59 C60 C61 102.8(5) . . . no
C60 C61 C62 104.2(5) . . . no
O4 C62 C61 105.5(5) . . . yes
O4 C59 H59A 110.00 . . . no
O4 C59 H59B 111.00 . . . no
C60 C59 H59B 110.00 . . . no
H59A C59 H59B 109.00 . . . no
C60 C59 H59A 110.00 . . . no
C59 C60 H60B 111.00 . . . no
C61 C60 H60A 111.00 . . . no
C61 C60 H60B 111.00 . . . no
H60A C60 H60B 109.00 . . . no
C59 C60 H60A 111.00 . . . no
C60 C61 H61B 111.00 . . . no
C62 C61 H61A 111.00 . . . no
C60 C61 H61A 111.00 . . . no
H61A C61 H61B 109.00 . . . no
C62 C61 H61B 111.00 . . . no
O4 C62 H62A 111.00 . . . no
O4 C62 H62B 111.00 . . . no
C61 C62 H62B 111.00 . . . no
H62A C62 H62B 109.00 . . . no
C61 C62 H62A 111.00 . . . no
O5 C63 C64 112.0(5) . . . yes
C63 C64 C65 105.3(5) . . . no
C64 C65 C66 99.3(5) . . . no
O5 C66 C65 105.2(5) . . . yes
O5 C63 H63A 109.00 . . . no
O5 C63 H63B 109.00 . . . no
C64 C63 H63A 109.00 . . . no
C64 C63 H63B 109.00 . . . no
H63A C63 H63B 108.00 . . . no
C63 C64 H64A 111.00 . . . no
C63 C64 H64B 111.00 . . . no
C65 C64 H64A 111.00 . . . no
C65 C64 H64B 111.00 . . . no
H64A C64 H64B 109.00 . . . no
C64 C65 H65A 112.00 . . . no
C64 C65 H65B 112.00 . . . no
C66 C65 H65A 112.00 . . . no
C66 C65 H65B 112.00 . . . no
H65A C65 H65B 110.00 . . . no
O5 C66 H66A 111.00 . . . no
O5 C66 H66B 111.00 . . . no
C65 C66 H66A 111.00 . . . no
C65 C66 H66B 111.00 . . . no
H66A C66 H66B 109.00 . . . no

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
P2 Ru1 P1 C14 178.79(12) . . . . no
P2 Ru1 P1 C15 66.10(11) . . . . no
P2 Ru1 P1 C21 -58.07(11) . . . . no
P3 Ru1 P1 C14 -96.02(12) . . . . no
P3 Ru1 P1 C15 151.30(11) . . . . no
P3 Ru1 P1 C21 27.12(11) . . . . no
O1 Ru1 P1 C14 82.68(13) . . . . no
O1 Ru1 P1 C15 -30.00(12) . . . . no
O1 Ru1 P1 C21 -154.18(12) . . . . no
C2 Ru1 P1 C14 -2.79(14) . . . . no
C2 Ru1 P1 C15 -115.48(13) . . . . no
C2 Ru1 P1 C21 120.35(13) . . . . no
C53 Ru1 P1 C14 78.74(15) . . . . no
C53 Ru1 P1 C15 -33.94(14) . . . . no
C53 Ru1 P1 C21 -158.12(13) . . . . no
P1 Ru1 P2 C27 110.90(10) . . . . no
P1 Ru1 P2 C29 -9.21(12) . . . . no
P1 Ru1 P2 C35 -135.83(10) . . . . no
P3 Ru1 P2 C27 19.16(10) . . . . no
P3 Ru1 P2 C29 -100.95(11) . . . . no
P3 Ru1 P2 C35 132.43(10) . . . . no
O1 Ru1 P2 C27 -142.38(11) . . . . no
O1 Ru1 P2 C29 97.51(12) . . . . no
O1 Ru1 P2 C35 -29.11(11) . . . . no
O2 Ru1 P2 C27 -83.68(11) . . . . no
O2 Ru1 P2 C29 156.21(12) . . . . no
O2 Ru1 P2 C35 29.59(11) . . . . no
C53 Ru1 P2 C27 -113.09(11) . . . . no
C53 Ru1 P2 C29 126.80(13) . . . . no
C53 Ru1 P2 C35 0.18(11) . . . . no
P1 Ru1 P3 C28 -95.15(10) . . . . no
P1 Ru1 P3 C41 152.23(10) . . . . no
P1 Ru1 P3 C47 28.50(11) . . . . no
P2 Ru1 P3 C28 7.79(10) . . . . no
P2 Ru1 P3 C41 -104.83(10) . . . . no
P2 Ru1 P3 C47 131.44(11) . . . . no
O2 Ru1 P3 C28 89.55(11) . . . . no
O2 Ru1 P3 C41 -23.07(12) . . . . no
O2 Ru1 P3 C47 -146.80(12) . . . . no
C2 Ru1 P3 C28 173.83(12) . . . . no
C2 Ru1 P3 C41 61.21(13) . . . . no
C2 Ru1 P3 C47 -62.52(13) . . . . no
C53 Ru1 P3 C28 89.79(13) . . . . no
C53 Ru1 P3 C41 -22.83(14) . . . . no
C53 Ru1 P3 C47 -146.56(13) . . . . no
P1 Ru1 O1 C53 -174.38(15) . . . . no
P2 Ru1 O1 C53 81.31(15) . . . . no
O2 Ru1 O1 C53 0.66(15) . . . . no
C2 Ru1 O1 C53 -84.79(17) . . . . no
P2 Ru1 O2 C53 -97.35(15) . . . . no
P3 Ru1 O2 C53 179.63(15) . . . . no
O1 Ru1 O2 C53 -0.66(15) . . . . no
C2 Ru1 O2 C53 87.70(16) . . . . no
P1 Ru1 C2 N1 24.4(2) . . . . no
P1 Ru1 C2 C3 -160.0(2) . . . . no
P3 Ru1 C2 N1 117.3(2) . . . . no
P3 Ru1 C2 C3 -67.1(2) . . . . no
O1 Ru1 C2 N1 -81.4(2) . . . . no
O1 Ru1 C2 C3 94.3(2) . . . . no
O2 Ru1 C2 N1 -140.9(2) . . . . no
O2 Ru1 C2 C3 34.7(2) . . . . no
C53 Ru1 C2 N1 -111.1(2) . . . . no
C53 Ru1 C2 C3 64.6(2) . . . . no
P1 Ru1 C53 O1 7.7(2) . . . . no
P1 Ru1 C53 O2 -173.47(12) . . . . no
P2 Ru1 C53 O1 -98.64(15) . . . . no
P2 Ru1 C53 O2 80.22(15) . . . . no
P3 Ru1 C53 O1 -179.33(13) . . . . no
P3 Ru1 C53 O2 -0.48(19) . . . . no
O1 Ru1 C53 O2 178.9(3) . . . . no
O2 Ru1 C53 O1 -178.9(3) . . . . no
C2 Ru1 C53 O1 92.26(17) . . . . no
C2 Ru1 C53 O2 -88.89(16) . . . . no
Ru1 P1 C14 C13 -39.9(3) . . . . no
C15 P1 C14 C13 81.3(3) . . . . no
C21 P1 C14 C13 -175.2(2) . . . . no
Ru1 P1 C15 C16 32.7(3) . . . . no
Ru1 P1 C15 C20 -148.4(2) . . . . no
C14 P1 C15 C16 -88.0(3) . . . . no
C14 P1 C15 C20 90.9(3) . . . . no
C21 P1 C15 C16 168.7(2) . . . . no
C21 P1 C15 C20 -12.5(3) . . . . no
Ru1 P1 C21 C22 -125.1(2) . . . . no
Ru1 P1 C21 C26 57.0(3) . . . . no
C14 P1 C21 C22 3.3(3) . . . . no
C14 P1 C21 C26 -174.6(2) . . . . no
C15 P1 C21 C22 105.4(3) . . . . no
C15 P1 C21 C26 -72.5(3) . . . . no
Ru1 P2 C27 C28 -49.09(18) . . . . no
C29 P2 C27 C28 85.21(19) . . . . no
C35 P2 C27 C28 -169.24(18) . . . . no
Ru1 P2 C29 C30 128.6(2) . . . . no
Ru1 P2 C29 C34 -50.3(3) . . . . no
C27 P2 C29 C30 9.0(3) . . . . no
C27 P2 C29 C34 -169.9(2) . . . . no
C35 P2 C29 C30 -99.4(3) . . . . no
C35 P2 C29 C34 81.7(3) . . . . no
Ru1 P2 C35 C36 -102.5(3) . . . . no
Ru1 P2 C35 C40 75.7(2) . . . . no
C27 P2 C35 C36 10.0(3) . . . . no
C27 P2 C35 C40 -171.8(2) . . . . no
C29 P2 C35 C36 118.4(3) . . . . no
C29 P2 C35 C40 -63.5(3) . . . . no
Ru1 P3 C28 C27 -39.59(19) . . . . no
C41 P3 C28 C27 83.97(19) . . . . no
C47 P3 C28 C27 -173.21(17) . . . . no
Ru1 P3 C41 C42 29.0(3) . . . . no
Ru1 P3 C41 C46 -155.4(2) . . . . no
C28 P3 C41 C42 -88.8(3) . . . . no
C28 P3 C41 C46 86.8(3) . . . . no
C47 P3 C41 C42 163.9(2) . . . . no
C47 P3 C41 C46 -20.5(3) . . . . no
Ru1 P3 C47 C48 53.1(2) . . . . no
Ru1 P3 C47 C52 -131.0(2) . . . . no
C28 P3 C47 C48 178.6(2) . . . . no
C28 P3 C47 C52 -5.4(3) . . . . no
C41 P3 C47 C48 -78.4(2) . . . . no
C41 P3 C47 C52 97.6(3) . . . . no
Ru1 O1 C53 O2 -1.1(2) . . . . no
Ru1 O1 C53 C54 179.4(3) . . . . no
Ru1 O2 C53 O1 1.1(3) . . . . no
Ru1 O2 C53 C54 -179.3(2) . . . . no
C2 N1 C1 N2 -1.3(3) . . . . no
C13 N1 C1 N2 176.9(3) . . . . no
C1 N1 C2 Ru1 178.1(2) . . . . no
C1 N1 C2 C3 1.7(3) . . . . no
C13 N1 C2 Ru1 -0.1(4) . . . . no
C13 N1 C2 C3 -176.5(3) . . . . no
C1 N1 C13 C14 126.6(3) . . . . no
C2 N1 C13 C14 -55.4(4) . . . . no
C3 N2 C1 N1 0.4(3) . . . . no
C4 N2 C1 N1 179.2(3) . . . . no
C1 N2 C3 C2 0.7(3) . . . . no
C4 N2 C3 C2 -178.2(2) . . . . no
C1 N2 C4 C5 -120.8(3) . . . . no
C1 N2 C4 C9 59.8(4) . . . . no
C3 N2 C4 C5 57.9(4) . . . . no
C3 N2 C4 C9 -121.5(3) . . . . no
Ru1 C2 C3 N2 -177.92(19) . . . . no
N1 C2 C3 N2 -1.4(3) . . . . no
C58 O3 C55 C56 -32.5(7) . . . . no
C55 O3 C58 C57 29.2(8) . . . . no
C9 C4 C5 C6 0.9(5) . . . . no
N2 C4 C5 C6 -178.4(3) . . . . no
N2 C4 C5 C10 1.3(4) . . . . no
N2 C4 C9 C12 -0.3(4) . . . . no
C5 C4 C9 C8 -1.1(5) . . . . no
C5 C4 C9 C12 -179.7(3) . . . . no
N2 C4 C9 C8 178.2(3) . . . . no
C9 C4 C5 C10 -179.4(3) . . . . no
C10 C5 C6 C7 -179.6(3) . . . . no
C4 C5 C6 C7 0.1(5) . . . . no
C5 C6 C7 C8 -0.8(5) . . . . no
C5 C6 C7 C11 178.2(3) . . . . no
C6 C7 C8 C9 0.6(5) . . . . no
C11 C7 C8 C9 -178.4(3) . . . . no
C7 C8 C9 C12 179.0(3) . . . . no
C7 C8 C9 C4 0.4(5) . . . . no
N1 C13 C14 P1 72.3(3) . . . . no
P1 C15 C20 C19 179.0(3) . . . . no
P1 C15 C16 C17 179.9(2) . . . . no
C20 C15 C16 C17 1.0(5) . . . . no
C16 C15 C20 C19 -2.2(5) . . . . no
C15 C16 C17 C18 1.4(5) . . . . no
C16 C17 C18 C19 -2.8(5) . . . . no
C17 C18 C19 C20 1.6(5) . . . . no
C18 C19 C20 C15 0.9(5) . . . . no
P1 C21 C26 C25 178.3(3) . . . . no
P1 C21 C22 C23 -178.1(3) . . . . no
C26 C21 C22 C23 -0.2(5) . . . . no
C22 C21 C26 C25 0.3(5) . . . . no
C21 C22 C23 C24 0.1(5) . . . . no
C22 C23 C24 C25 -0.2(5) . . . . no
C23 C24 C25 C26 0.3(5) . . . . no
C24 C25 C26 C21 -0.4(5) . . . . no
P2 C27 C28 P3 57.28(19) . . . . no
P2 C29 C30 C31 -179.3(2) . . . . no
C30 C29 C34 C33 -0.1(4) . . . . no
P2 C29 C34 C33 178.9(2) . . . . no
C34 C29 C30 C31 -0.4(4) . . . . no
C29 C30 C31 C32 0.6(5) . . . . no
C30 C31 C32 C33 -0.2(5) . . . . no
C31 C32 C33 C34 -0.3(5) . . . . no
C32 C33 C34 C29 0.4(5) . . . . no
C40 C35 C36 C37 1.2(5) . . . . no
P2 C35 C36 C37 179.4(3) . . . . no
C36 C35 C40 C39 -1.7(5) . . . . no
P2 C35 C40 C39 -179.9(3) . . . . no
C35 C36 C37 C38 0.3(5) . . . . no
C36 C37 C38 C39 -1.5(5) . . . . no
C37 C38 C39 C40 1.1(5) . . . . no
C38 C39 C40 C35 0.5(5) . . . . no
P3 C41 C42 C43 175.1(2) . . . . no
C42 C41 C46 C45 0.1(5) . . . . no
P3 C41 C46 C45 -175.6(3) . . . . no
C46 C41 C42 C43 -0.6(4) . . . . no
C41 C42 C43 C44 0.2(5) . . . . no
C42 C43 C44 C45 0.7(5) . . . . no
C43 C44 C45 C46 -1.3(5) . . . . no
C44 C45 C46 C41 0.9(5) . . . . no
P3 C47 C48 C49 176.7(2) . . . . no
C48 C47 C52 C51 0.0(5) . . . . no
C52 C47 C48 C49 0.6(4) . . . . no
P3 C47 C52 C51 -176.0(3) . . . . no
C47 C48 C49 C50 -1.0(5) . . . . no
C48 C49 C50 C51 0.7(5) . . . . no
C49 C50 C51 C52 -0.1(5) . . . . no
C50 C51 C52 C47 -0.3(5) . . . . no
C62 O4 C59 C60 -41.2(5) . . . . no
C59 O4 C62 C61 40.2(5) . . . . no
O3 C55 C56 C57 25.6(7) . . . . no
C55 C56 C57 C58 -7.7(7) . . . . no
C56 C57 C58 O3 -13.7(8) . . . . no
C66 O5 C63 C64 -23.5(7) . . . . no
C63 O5 C66 C65 35.3(6) . . . . no
O4 C59 C60 C61 25.2(6) . . . . no
C59 C60 C61 C62 -0.8(6) . . . . no
C60 C61 C62 O4 -23.7(6) . . . . no
O5 C63 C64 C65 1.1(7) . . . . no
C63 C64 C65 C66 18.8(6) . . . . no
C64 C65 C66 O5 -33.1(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 Br1 0.9500 2.6800 3.522(3) 149.00 4_555 yes
C14 H14B O5 0.9900 2.4200 3.279(5) 145.00 4_555 yes
C16 H16 O1 0.9500 2.2400 3.110(4) 152.00 . yes
C23 H23 Br1 0.9500 2.9100 3.653(3) 136.00 3_656 yes
C27 H27A O3 0.9900 2.5800 3.398(5) 140.00 . yes
C27 H27B Br1 0.9900 2.9000 3.774(3) 148.00 . yes
C42 H42 O2 0.9500 2.2000 3.068(4) 152.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
