# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_wai173molt
_database_code_depnum_ccdc_archive 'CCDC 1857766'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2015-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H52 P2 Ru Se2'
_chemical_formula_sum            'C54 H52 P2 Ru Se2'
_chemical_formula_weight         1021.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   13.3542(4)
_cell_length_b                   13.3542(4)
_cell_length_c                   22.3819(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3456.7(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.3030
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21193
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574 -178.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -57.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   77.0000   90.0000 120
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0568491000
_diffrn_orient_matrix_UB_12      0.0470819000
_diffrn_orient_matrix_UB_13      0.0041724000
_diffrn_orient_matrix_UB_21      -0.0057975000
_diffrn_orient_matrix_UB_22      -0.0093691000
_diffrn_orient_matrix_UB_23      0.0313159000
_diffrn_orient_matrix_UB_31      0.0223361000
_diffrn_orient_matrix_UB_32      -0.0381114000
_diffrn_orient_matrix_UB_33      -0.0025350000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5413
_reflns_number_total             8726
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.360(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.640(19) 0.360(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.35665(9) 0.22325(8) 0.49394(5) 0.0346(3) Uani 1 1 d . . . . .
Se1 Se 0.33938(13) 0.15382(13) 0.39269(6) 0.0547(5) Uani 1 1 d . . . . .
Se2 Se 0.40293(14) 0.20233(12) 0.59550(5) 0.0472(4) Uani 1 1 d . . . . .
P1 P 0.4466(3) 0.4034(3) 0.45858(15) 0.0355(8) Uani 1 1 d . . . . .
P2 P 0.1902(3) 0.2001(3) 0.52751(14) 0.0362(8) Uani 1 1 d . . . . .
C1 C 0.2906(13) -0.0025(17) 0.4086(7) 0.066(5) Uani 1 1 d . . . . .
C2 C 0.3647(13) -0.0429(14) 0.4242(7) 0.063(5) Uani 1 1 d . . . . .
C3 C 0.3258(12) -0.1622(15) 0.4344(8) 0.070(5) Uani 1 1 d . . . . .
H3 H 0.3785 -0.1859 0.4471 0.084 Uiso 1 1 calc R . . . .
C4 C 0.2089(16) -0.2442(17) 0.4254(10) 0.090(7) Uani 1 1 d . . . . .
C5 C 0.1335(14) -0.2077(14) 0.4101(9) 0.080(6) Uani 1 1 d . . . . .
H5 H 0.0534 -0.2631 0.4079 0.096 Uiso 1 1 calc R . . . .
C6 C 0.1700(15) -0.0903(15) 0.3974(8) 0.074(5) Uani 1 1 d . . . . .
C7 C 0.4916(12) 0.0386(14) 0.4325(7) 0.062(4) Uani 1 1 d . . . . .
H7A H 0.5233 0.0859 0.3965 0.092 Uiso 1 1 calc GR . . . .
H7B H 0.5309 -0.0058 0.4396 0.092 Uiso 1 1 calc GR . . . .
H7C H 0.5036 0.0888 0.4669 0.092 Uiso 1 1 calc GR . . . .
C8 C 0.1634(17) -0.3743(16) 0.4403(10) 0.103(7) Uani 1 1 d . . . . .
H8A H 0.0905 -0.4056 0.4624 0.154 Uiso 1 1 calc GR . . . .
H8B H 0.2207 -0.3810 0.4648 0.154 Uiso 1 1 calc GR . . . .
H8C H 0.1506 -0.4178 0.4031 0.154 Uiso 1 1 calc GR . . . .
C9 C 0.0840(13) -0.0566(13) 0.3769(8) 0.074(5) Uani 1 1 d . . . . .
H9A H 0.0859 0.0020 0.4039 0.112 Uiso 1 1 calc GR . . . .
H9B H 0.0064 -0.1248 0.3771 0.112 Uiso 1 1 calc GR . . . .
H9C H 0.1035 -0.0251 0.3363 0.112 Uiso 1 1 calc GR . . . .
C11 C 0.5387(14) 0.1839(15) 0.5933(6) 0.049(4) Uani 1 1 d . . . . .
C12 C 0.6507(17) 0.2804(15) 0.5981(6) 0.061(4) Uani 1 1 d . . . . .
C13 C 0.7473(15) 0.2650(17) 0.6035(7) 0.072(5) Uani 1 1 d . . . . .
H13 H 0.8227 0.3307 0.6052 0.086 Uiso 1 1 calc R . . . .
C14 C 0.734(3) 0.160(2) 0.6061(9) 0.101(8) Uani 1 1 d . . . . .
C15 C 0.626(2) 0.0635(19) 0.5992(9) 0.095(7) Uani 1 1 d . . . . .
H15 H 0.6181 -0.0111 0.5985 0.113 Uiso 1 1 calc R . . . .
C16 C 0.5229(17) 0.0748(16) 0.5932(7) 0.064(5) Uani 1 1 d . . . . .
C17 C 0.6760(15) 0.4029(15) 0.6000(8) 0.079(6) Uani 1 1 d . . . . .
H17A H 0.6695 0.4277 0.5597 0.118 Uiso 1 1 calc GR . . . .
H17B H 0.7546 0.4528 0.6151 0.118 Uiso 1 1 calc GR . . . .
H17C H 0.6205 0.4084 0.6265 0.118 Uiso 1 1 calc GR . . . .
C18 C 0.836(2) 0.143(2) 0.6198(11) 0.130(9) Uani 1 1 d . . . . .
H18A H 0.8157 0.0884 0.6530 0.194 Uiso 1 1 calc GR . . . .
H18B H 0.9031 0.2172 0.6308 0.194 Uiso 1 1 calc GR . . . .
H18C H 0.8542 0.1120 0.5844 0.194 Uiso 1 1 calc GR . . . .
C19 C 0.406(2) -0.0302(19) 0.5861(9) 0.102(8) Uani 1 1 d . . . . .
H19A H 0.3581 -0.0373 0.6206 0.153 Uiso 1 1 calc GR . . . .
H19B H 0.4146 -0.0990 0.5835 0.153 Uiso 1 1 calc GR . . . .
H19C H 0.3699 -0.0233 0.5496 0.153 Uiso 1 1 calc GR . . . .
C21 C 0.1783(11) 0.2469(10) 0.6042(5) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.2243(15) 0.3644(13) 0.6168(6) 0.063(5) Uani 1 1 d . . . . .
H22 H 0.2561 0.4199 0.5855 0.076 Uiso 1 1 calc R . . . .
C23 C 0.2234(17) 0.3992(14) 0.6741(6) 0.079(6) Uani 1 1 d . . . . .
H23 H 0.2530 0.4787 0.6828 0.095 Uiso 1 1 calc R . . . .
C24 C 0.1789(15) 0.3174(13) 0.7194(7) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.1813 0.3417 0.7596 0.070 Uiso 1 1 calc R . . . .
C25 C 0.1313(12) 0.2018(13) 0.7069(6) 0.050(4) Uani 1 1 d . . . . .
H25 H 0.0988 0.1456 0.7377 0.060 Uiso 1 1 calc R . . . .
C26 C 0.1319(12) 0.1700(13) 0.6499(6) 0.050(4) Uani 1 1 d . . . . .
H26 H 0.0983 0.0899 0.6412 0.060 Uiso 1 1 calc R . . . .
C31 C 0.0825(13) 0.0427(11) 0.5321(6) 0.048(4) Uani 1 1 d . . . . .
C32 C -0.0375(14) 0.0039(14) 0.5265(6) 0.058(4) Uani 1 1 d . . . . .
H32 H -0.0624 0.0572 0.5168 0.070 Uiso 1 1 calc R . . . .
C33 C -0.1151(15) -0.1075(15) 0.5351(6) 0.067(5) Uani 1 1 d . . . . .
H33 H -0.1950 -0.1329 0.5302 0.080 Uiso 1 1 calc R . . . .
C34 C -0.082(2) -0.1862(16) 0.5507(11) 0.129(10) Uani 1 1 d . . . . .
H34 H -0.1389 -0.2652 0.5558 0.155 Uiso 1 1 calc R . . . .
C35 C 0.038(2) -0.1506(15) 0.5595(9) 0.106(8) Uani 1 1 d . . . . .
H35 H 0.0598 -0.2032 0.5745 0.127 Uiso 1 1 calc R . . . .
C36 C 0.1212(14) -0.0364(13) 0.5453(9) 0.073(5) Uani 1 1 d . . . . .
H36 H 0.2011 -0.0128 0.5447 0.088 Uiso 1 1 calc R . . . .
C41 C 0.1135(11) 0.2538(10) 0.4830(5) 0.031(3) Uani 1 1 d . . . . .
C42 C 0.1037(12) 0.2295(11) 0.4210(6) 0.044(4) Uani 1 1 d . . . . .
H42 H 0.1466 0.1977 0.4037 0.053 Uiso 1 1 calc R . . . .
C43 C 0.0319(11) 0.2516(12) 0.3853(6) 0.050(4) Uani 1 1 d . . . . .
H43 H 0.0209 0.2296 0.3444 0.060 Uiso 1 1 calc R . . . .
C44 C -0.0226(12) 0.3054(13) 0.4096(6) 0.047(4) Uani 1 1 d . . . . .
H44 H -0.0683 0.3241 0.3845 0.057 Uiso 1 1 calc R . . . .
C45 C -0.0135(16) 0.3329(18) 0.4683(7) 0.079(6) Uani 1 1 d . . . . .
H45 H -0.0537 0.3690 0.4840 0.094 Uiso 1 1 calc R . . . .
C46 C 0.0555(14) 0.3081(14) 0.5063(7) 0.061(4) Uani 1 1 d . . . . .
H46 H 0.0627 0.3281 0.5474 0.073 Uiso 1 1 calc R . . . .
C51 C 0.4085(12) 0.4421(12) 0.3884(7) 0.042(4) Uani 1 1 d . . . . .
C52 C 0.4611(15) 0.4468(14) 0.3385(8) 0.067(5) Uani 1 1 d . . . . .
H52 H 0.5189 0.4251 0.3385 0.080 Uiso 1 1 calc R . . . .
C53 C 0.4344(17) 0.484(2) 0.2835(8) 0.091(7) Uani 1 1 d . . . . .
H53 H 0.4802 0.4926 0.2492 0.109 Uiso 1 1 calc R . . . .
C54 C 0.3539(15) 0.5044(15) 0.2788(7) 0.068(5) Uani 1 1 d . . . . .
H54 H 0.3301 0.5159 0.2407 0.081 Uiso 1 1 calc R . . . .
C55 C 0.2963(14) 0.5110(13) 0.3333(7) 0.062(4) Uani 1 1 d . . . . .
H55 H 0.2411 0.5360 0.3314 0.075 Uiso 1 1 calc R . . . .
C56 C 0.3227(13) 0.4808(15) 0.3867(6) 0.062(4) Uani 1 1 d . . . . .
H56 H 0.2863 0.4846 0.4224 0.074 Uiso 1 1 calc R . . . .
C61 C 0.5997(11) 0.4464(11) 0.4463(6) 0.039(3) Uani 1 1 d . . . . .
C62 C 0.6291(14) 0.3653(14) 0.4383(8) 0.067(5) Uani 1 1 d . . . . .
H62 H 0.5705 0.2861 0.4393 0.080 Uiso 1 1 calc R . . . .
C63 C 0.7444(15) 0.3938(15) 0.4285(8) 0.068(5) Uani 1 1 d . . . . .
H63 H 0.7628 0.3343 0.4230 0.082 Uiso 1 1 calc R . . . .
C64 C 0.8311(15) 0.5088(16) 0.4269(7) 0.064(5) Uani 1 1 d . . . . .
H64 H 0.9099 0.5305 0.4208 0.077 Uiso 1 1 calc R . . . .
C65 C 0.7968(13) 0.5913(14) 0.4346(11) 0.102(8) Uani 1 1 d . . . . .
H65 H 0.8529 0.6711 0.4322 0.123 Uiso 1 1 calc R . . . .
C66 C 0.6827(14) 0.5586(14) 0.4455(9) 0.083(6) Uani 1 1 d . . . . .
H66 H 0.6624 0.6164 0.4527 0.099 Uiso 1 1 calc R . . . .
C71 C 0.4629(13) 0.5182(12) 0.5086(7) 0.047(4) Uani 1 1 d . . . . .
C72 C 0.4771(16) 0.6260(16) 0.4927(6) 0.075(6) Uani 1 1 d . . . . .
H72 H 0.4727 0.6421 0.4517 0.090 Uiso 1 1 calc R . . . .
C73 C 0.4976(17) 0.7108(16) 0.5354(8) 0.081(6) Uani 1 1 d . . . . .
H73 H 0.5011 0.7803 0.5226 0.097 Uiso 1 1 calc R . . . .
C74 C 0.5121(15) 0.6986(16) 0.5927(8) 0.069(5) Uani 1 1 d . . . . .
H74 H 0.5262 0.7571 0.6211 0.083 Uiso 1 1 calc R . . . .
C75 C 0.5061(15) 0.6027(16) 0.6080(9) 0.080(6) Uani 1 1 d . . . . .
H75 H 0.5176 0.5919 0.6488 0.096 Uiso 1 1 calc R . . . .
C76 C 0.4836(16) 0.5137(16) 0.5676(9) 0.082(6) Uani 1 1 d . . . . .
H76 H 0.4827 0.4465 0.5824 0.098 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Se1 2.4155(17) . ?
Ru1 Se2 2.4083(17) . ?
Ru1 P1 2.229(3) . ?
Ru1 P2 2.217(4) . ?
Se1 C1 1.88(2) . ?
Se2 C11 1.949(14) . ?
P1 C51 1.804(14) . ?
P1 C61 1.847(14) . ?
P1 C71 1.820(14) . ?
P2 C21 1.861(12) . ?
P2 C31 1.864(14) . ?
P2 C41 1.815(12) . ?
C1 C2 1.39(2) . ?
C1 C6 1.46(2) . ?
C2 C3 1.42(2) . ?
C2 C7 1.50(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C4 C5 1.36(2) . ?
C4 C8 1.56(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(2) . ?
C6 C9 1.50(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.41(2) . ?
C11 C16 1.36(2) . ?
C12 C13 1.41(2) . ?
C12 C17 1.50(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.32(3) . ?
C14 C15 1.39(3) . ?
C14 C18 1.52(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.46(2) . ?
C16 C19 1.49(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.397(19) . ?
C21 C26 1.360(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.39(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.347(17) . ?
C26 H26 0.9500 . ?
C31 C32 1.42(2) . ?
C31 C36 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.33(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.43(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.40(2) . ?
C36 H36 0.9500 . ?
C41 C42 1.415(17) . ?
C41 C46 1.399(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.35(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.41(2) . ?
C46 H46 0.9500 . ?
C51 C52 1.30(2) . ?
C51 C56 1.474(19) . ?
C52 H52 0.9500 . ?
C52 C53 1.44(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.24(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.47(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.362(18) . ?
C56 H56 0.9500 . ?
C61 C62 1.336(19) . ?
C61 C66 1.347(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.41(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.39(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.40(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.38(2) . ?
C66 H66 0.9500 . ?
C71 C72 1.40(2) . ?
C71 C76 1.36(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.40(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.32(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.29(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.40(2) . ?
C76 H76 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Ru1 Se1 145.26(6) . . ?
P1 Ru1 Se1 88.73(10) . . ?
P1 Ru1 Se2 115.43(10) . . ?
P2 Ru1 Se1 111.58(10) . . ?
P2 Ru1 Se2 87.80(10) . . ?
P2 Ru1 P1 103.43(13) . . ?
C1 Se1 Ru1 99.3(5) . . ?
C11 Se2 Ru1 107.5(4) . . ?
C51 P1 Ru1 122.8(5) . . ?
C51 P1 C61 102.0(6) . . ?
C51 P1 C71 103.1(7) . . ?
C61 P1 Ru1 107.6(4) . . ?
C71 P1 Ru1 117.6(5) . . ?
C71 P1 C61 100.5(7) . . ?
C21 P2 Ru1 120.9(4) . . ?
C21 P2 C31 100.4(6) . . ?
C31 P2 Ru1 109.3(5) . . ?
C41 P2 Ru1 118.9(4) . . ?
C41 P2 C21 102.4(6) . . ?
C41 P2 C31 101.9(6) . . ?
C2 C1 Se1 124.0(12) . . ?
C2 C1 C6 116.3(17) . . ?
C6 C1 Se1 119.2(13) . . ?
C1 C2 C3 122.8(15) . . ?
C1 C2 C7 121.0(16) . . ?
C3 C2 C7 116.1(16) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C8 120.0(17) . . ?
C5 C4 C3 119.3(18) . . ?
C5 C4 C8 120.3(17) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(17) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C9 120.8(16) . . ?
C5 C6 C1 118.9(17) . . ?
C5 C6 C9 120.1(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 Se2 120.8(11) . . ?
C16 C11 Se2 118.5(14) . . ?
C16 C11 C12 120.4(14) . . ?
C11 C12 C13 120.2(15) . . ?
C11 C12 C17 124.0(15) . . ?
C13 C12 C17 115.7(17) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 121(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 121(2) . . ?
C13 C14 C18 121(2) . . ?
C15 C14 C18 118(2) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(17) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.3(18) . . ?
C11 C16 C19 122.4(16) . . ?
C15 C16 C19 120.3(17) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 P2 120.0(9) . . ?
C26 C21 P2 121.5(10) . . ?
C26 C21 C22 118.4(12) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(14) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(14) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(14) . . ?
C26 C25 H25 120.8 . . ?
C21 C26 H26 118.4 . . ?
C25 C26 C21 123.1(14) . . ?
C25 C26 H26 118.4 . . ?
C32 C31 P2 120.0(11) . . ?
C36 C31 P2 119.2(11) . . ?
C36 C31 C32 120.7(13) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(16) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(18) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(16) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(19) . . ?
C36 C35 H35 120.7 . . ?
C31 C36 H36 121.1 . . ?
C35 C36 C31 117.9(17) . . ?
C35 C36 H36 121.1 . . ?
C42 C41 P2 116.9(10) . . ?
C46 C41 P2 124.6(10) . . ?
C46 C41 C42 118.2(13) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(14) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(14) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(15) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(16) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 119.5(15) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C52 C51 P1 122.5(12) . . ?
C52 C51 C56 117.1(13) . . ?
C56 C51 P1 120.1(11) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 122.0(16) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.7(19) . . ?
C54 C53 H53 118.7 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.8(16) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.3(14) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 H56 120.4 . . ?
C55 C56 C51 119.2(14) . . ?
C55 C56 H56 120.4 . . ?
C62 C61 P1 119.8(11) . . ?
C62 C61 C66 119.2(14) . . ?
C66 C61 P1 121.0(11) . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.8(14) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(15) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 121.7 . . ?
C63 C64 C65 116.5(15) . . ?
C65 C64 H64 121.7 . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(15) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 121.2(14) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C72 C71 P1 127.3(12) . . ?
C76 C71 P1 120.2(11) . . ?
C76 C71 C72 111.5(15) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.9(15) . . ?
C73 C72 H72 119.1 . . ?
C72 C73 H73 118.5 . . ?
C74 C73 C72 123.0(18) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 H74 121.9 . . ?
C75 C74 C73 116.2(19) . . ?
C75 C74 H74 121.9 . . ?
C74 C75 H75 118.2 . . ?
C74 C75 C76 123.6(19) . . ?
C76 C75 H75 118.2 . . ?
C71 C76 C75 123.5(17) . . ?
C71 C76 H76 118.3 . . ?
C75 C76 H76 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 Se1 C1 C2 -81.0(13) . . . . ?
Ru1 Se1 C1 C6 106.5(12) . . . . ?
Ru1 P1 C51 C52 -94.2(14) . . . . ?
Ru1 P1 C51 C56 91.8(13) . . . . ?
Ru1 P1 C61 C62 23.2(14) . . . . ?
Ru1 P1 C61 C66 -156.5(13) . . . . ?
Ru1 P1 C71 C72 -155.6(13) . . . . ?
Ru1 P1 C71 C76 36.6(17) . . . . ?
Ru1 P2 C21 C22 75.0(13) . . . . ?
Ru1 P2 C21 C26 -100.9(11) . . . . ?
Ru1 P2 C31 C32 -152.5(10) . . . . ?
Ru1 P2 C31 C36 32.0(13) . . . . ?
Ru1 P2 C41 C42 45.4(11) . . . . ?
Ru1 P2 C41 C46 -140.4(11) . . . . ?
Se1 C1 C2 C3 -178.2(12) . . . . ?
Se1 C1 C2 C7 3(2) . . . . ?
Se1 C1 C6 C5 -179.3(13) . . . . ?
Se1 C1 C6 C9 -4(2) . . . . ?
Se2 C11 C12 C13 172.6(11) . . . . ?
Se2 C11 C12 C17 -5(2) . . . . ?
Se2 C11 C16 C15 -172.4(12) . . . . ?
Se2 C11 C16 C19 9(2) . . . . ?
P1 C51 C52 C53 -176.5(14) . . . . ?
P1 C51 C56 C55 179.2(12) . . . . ?
P1 C61 C62 C63 179.6(12) . . . . ?
P1 C61 C66 C65 -178.0(17) . . . . ?
P1 C71 C72 C73 -175.1(14) . . . . ?
P1 C71 C76 C75 174.8(14) . . . . ?
P2 C21 C22 C23 -175.0(14) . . . . ?
P2 C21 C26 C25 173.8(12) . . . . ?
P2 C31 C32 C33 -174.0(11) . . . . ?
P2 C31 C36 C35 168.3(14) . . . . ?
P2 C41 C42 C43 170.1(10) . . . . ?
P2 C41 C46 C45 -171.9(13) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C1 C6 C5 8(2) . . . . ?
C2 C1 C6 C9 -176.6(15) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2 C3 C4 C8 -176.1(16) . . . . ?
C3 C4 C5 C6 6(3) . . . . ?
C4 C5 C6 C1 -8(3) . . . . ?
C4 C5 C6 C9 176.0(18) . . . . ?
C6 C1 C2 C3 -6(2) . . . . ?
C6 C1 C2 C7 175.7(13) . . . . ?
C7 C2 C3 C4 -177.7(16) . . . . ?
C8 C4 C5 C6 178.6(18) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
C12 C11 C16 C19 -177.9(14) . . . . ?
C12 C13 C14 C15 5(3) . . . . ?
C12 C13 C14 C18 -172.2(16) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C14 C15 C16 C11 1(3) . . . . ?
C14 C15 C16 C19 -179.7(18) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C16 C11 C12 C17 -178.5(14) . . . . ?
C17 C12 C13 C14 175.7(16) . . . . ?
C18 C14 C15 C16 172.7(17) . . . . ?
C21 P2 C31 C32 79.3(11) . . . . ?
C21 P2 C31 C36 -96.2(13) . . . . ?
C21 P2 C41 C42 -178.4(10) . . . . ?
C21 P2 C41 C46 -4.2(13) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
C31 P2 C21 C22 -164.9(12) . . . . ?
C31 P2 C21 C26 19.3(13) . . . . ?
C31 P2 C41 C42 -74.7(11) . . . . ?
C31 P2 C41 C46 99.4(13) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C31 C36 C35 -7(2) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 -7(4) . . . . ?
C34 C35 C36 C31 10(3) . . . . ?
C36 C31 C32 C33 1(2) . . . . ?
C41 P2 C21 C22 -60.1(13) . . . . ?
C41 P2 C21 C26 124.0(11) . . . . ?
C41 P2 C31 C32 -25.8(12) . . . . ?
C41 P2 C31 C36 158.7(12) . . . . ?
C41 C42 C43 C44 5(2) . . . . ?
C42 C41 C46 C45 2(2) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C45 C46 C41 -1(3) . . . . ?
C46 C41 C42 C43 -4.4(19) . . . . ?
C51 P1 C61 C62 -107.2(13) . . . . ?
C51 P1 C61 C66 73.1(15) . . . . ?
C51 P1 C71 C72 -17.1(17) . . . . ?
C51 P1 C71 C76 175.1(15) . . . . ?
C51 C52 C53 C54 -6(3) . . . . ?
C52 C51 C56 C55 5(2) . . . . ?
C52 C53 C54 C55 11(3) . . . . ?
C53 C54 C55 C56 -8(3) . . . . ?
C54 C55 C56 C51 0(2) . . . . ?
C56 C51 C52 C53 -2(3) . . . . ?
C61 P1 C51 C52 26.2(15) . . . . ?
C61 P1 C51 C56 -147.9(12) . . . . ?
C61 P1 C71 C72 88.0(16) . . . . ?
C61 P1 C71 C76 -79.8(15) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C62 C61 C66 C65 2(3) . . . . ?
C62 C63 C64 C65 -1(3) . . . . ?
C63 C64 C65 C66 2(3) . . . . ?
C64 C65 C66 C61 -3(4) . . . . ?
C66 C61 C62 C63 -1(3) . . . . ?
C71 P1 C51 C52 130.1(14) . . . . ?
C71 P1 C51 C56 -44.0(14) . . . . ?
C71 P1 C61 C62 146.8(13) . . . . ?
C71 P1 C61 C66 -32.9(15) . . . . ?
C71 C72 C73 C74 4(3) . . . . ?
C72 C71 C76 C75 5(3) . . . . ?
C72 C73 C74 C75 0(3) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C74 C75 C76 C71 -2(3) . . . . ?
C76 C71 C72 C73 -6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-16
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.640(19)
2 0.360(19)

####################################################################### 
# 
# 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_ng17molt
_database_code_depnum_ccdc_archive 'CCDC 1857769'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H75 N4 O4 P Ru S4, 0.25(C6 H14), 0.5(C4 H10 O)'
_chemical_formula_sum            'C65.50 H83.50 N4 O4.50 P Ru S4'
_chemical_formula_weight         1259.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.57442(18)
_cell_length_b                   42.0951(6)
_cell_length_c                   13.6150(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1209(18)
_cell_angle_gamma                90
_cell_volume                     6567.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15539
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      29.4340
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2654
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0744

_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39783

_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.283
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   46.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7012  -37.0000 -120.0000 188

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   85.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7012   77.0000  150.0000 204

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   89.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7012   37.0000   60.0000 180
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0032719000
_diffrn_orient_matrix_UB_12      0.0123415000
_diffrn_orient_matrix_UB_13      -0.0357235000
_diffrn_orient_matrix_UB_21      0.0089044000
_diffrn_orient_matrix_UB_22      -0.0112408000
_diffrn_orient_matrix_UB_23      -0.0370275000
_diffrn_orient_matrix_UB_31      -0.0611896000
_diffrn_orient_matrix_UB_32      -0.0022796000
_diffrn_orient_matrix_UB_33      -0.0110003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                20706
_reflns_number_total             23188
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 7662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1500
_refine_ls_number_reflns         23188
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.0790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C3S)
\\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C1S) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5)
 H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C33(H33), C47(H47), C50(H50), C53(H53), C27A(H27A),
 C30A(H30A), C33A(H33A), C47A(H47A), C50A(H50A), C53A(H53A)
4.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C12S(H12B,
 H12C), C14S(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C23(H23), C25(H25), C43(H43), C45(H45), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A),
  C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C23A(H23A), C25A(H25A),
 C43A(H43A), C45A(H45A), C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A),
 C66A(H66A), C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76A),
 C82A(H82A), C83A(H83A), C84A(H84A), C85A(H85A), C86A(H86A)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C7A(H7AA,H7AB,
 H7AC), C17A(H17D,H17E,H17F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C51A(H51D,H51E,H51F),
 C52A(H52D,H52E,H52F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C1S(H1SA,
 H1SB,H1SC), C6S(H6SA,H6SB,H6SC), C11S(H11A,H11B,H11C), C15S(H15B,H15C,H15D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58463(4) 0.24571(2) 0.32415(4) 0.01225(11) Uani 1 1 d . . . . .
S1 S 0.82228(13) 0.20368(4) 0.29539(13) 0.0167(3) Uani 1 1 d . . . . .
S2 S 0.38062(13) 0.20793(4) 0.44660(12) 0.0154(3) Uani 1 1 d . . . . .
S3 S 0.60580(13) 0.27962(4) 0.44831(12) 0.0152(3) Uani 1 1 d . . . . .
S4 S 0.45342(12) 0.25170(3) 0.19063(12) 0.0143(3) Uani 1 1 d . . . . .
P1 P 0.68217(13) 0.28637(4) 0.24356(13) 0.0137(3) Uani 1 1 d . . . . .
O1 O 0.8639(4) 0.23425(10) 0.2715(4) 0.0196(10) Uani 1 1 d . . . . .
O2 O 0.8073(4) 0.17951(11) 0.2219(4) 0.0227(11) Uani 1 1 d . . . . .
O3 O 0.3203(4) 0.23690(10) 0.4165(3) 0.0181(10) Uani 1 1 d . . . . .
O4 O 0.4124(4) 0.20100(11) 0.5497(3) 0.0212(10) Uani 1 1 d . . . . .
N1 N 0.6916(4) 0.21030(12) 0.3346(4) 0.0166(12) Uani 1 1 d . . . . .
N2 N 0.6598(5) 0.18133(12) 0.3761(4) 0.0205(13) Uani 1 1 d . . . . .
N3 N 0.5617(4) 0.18211(12) 0.4063(4) 0.0185(12) Uani 1 1 d . . . . .
N4 N 0.5020(4) 0.20960(12) 0.3915(4) 0.0143(11) Uani 1 1 d . . . . .
C1 C 0.9122(5) 0.18919(15) 0.4001(5) 0.0166(14) Uani 1 1 d . . . . .
C2 C 0.9923(5) 0.20945(15) 0.4526(5) 0.0171(14) Uani 1 1 d . . . . .
H2 H 0.9951 0.2311 0.4338 0.021 Uiso 1 1 calc R . . . .
C3 C 1.0692(6) 0.19809(16) 0.5331(5) 0.0218(15) Uani 1 1 d . . . . .
H3 H 1.1222 0.2123 0.5702 0.026 Uiso 1 1 calc R . . . .
C4 C 1.0691(6) 0.16619(17) 0.5598(6) 0.0259(17) Uani 1 1 d . . . . .
C5 C 0.9881(6) 0.14620(17) 0.5051(6) 0.0258(17) Uani 1 1 d . . . . .
H5 H 0.9863 0.1244 0.5230 0.031 Uiso 1 1 calc R . . . .
C6 C 0.9101(6) 0.15706(15) 0.4255(6) 0.0230(16) Uani 1 1 d . . . . .
H6 H 0.8562 0.1429 0.3889 0.028 Uiso 1 1 calc R . . . .
C7 C 1.1522(7) 0.1539(2) 0.6455(6) 0.035(2) Uani 1 1 d . . . . .
H7A H 1.1288 0.1617 0.7076 0.052 Uiso 1 1 calc GR . . . .
H7B H 1.2312 0.1614 0.6400 0.052 Uiso 1 1 calc GR . . . .
H7C H 1.1509 0.1306 0.6451 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.2983(5) 0.17536(15) 0.3953(5) 0.0170(14) Uani 1 1 d . . . . .
C12 C 0.3269(5) 0.14488(15) 0.4299(5) 0.0198(15) Uani 1 1 d . . . . .
H12 H 0.3918 0.1416 0.4799 0.024 Uiso 1 1 calc R . . . .
C13 C 0.2604(6) 0.11926(16) 0.3913(5) 0.0209(15) Uani 1 1 d . . . . .
H13 H 0.2810 0.0984 0.4138 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1634(6) 0.12400(15) 0.3196(5) 0.0207(15) Uani 1 1 d . . . . .
C15 C 0.1352(5) 0.15466(15) 0.2877(5) 0.0172(14) Uani 1 1 d . . . . .
H15 H 0.0689 0.1580 0.2392 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2016(5) 0.18048(15) 0.3250(5) 0.0176(14) Uani 1 1 d . . . . .
H16 H 0.1810 0.2014 0.3027 0.021 Uiso 1 1 calc R . . . .
C17 C 0.0907(7) 0.09607(17) 0.2764(7) 0.0306(19) Uani 1 1 d . . . . .
H17A H 0.1223 0.0764 0.3080 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.0929 0.0949 0.2048 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.0098 0.0989 0.2886 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.5526(5) 0.26716(15) 0.5583(5) 0.0168(14) Uani 1 1 d . . . . .
C22 C 0.6192(5) 0.24695(15) 0.6240(4) 0.0149(12) Uani 1 1 d . . . . .
C23 C 0.5801(5) 0.24059(15) 0.7142(5) 0.0182(14) Uani 1 1 d . . . . .
H23 H 0.6261 0.2273 0.7607 0.022 Uiso 1 1 calc R . . . .
C24 C 0.4774(5) 0.25272(15) 0.7386(5) 0.0207(15) Uani 1 1 d . . . . .
C25 C 0.4129(6) 0.27322(16) 0.6699(5) 0.0232(15) Uani 1 1 d . . . . .
H25 H 0.3420 0.2819 0.6855 0.028 Uiso 1 1 calc R . . . .
C26 C 0.4485(5) 0.28105(15) 0.5815(5) 0.0187(14) Uani 1 1 d . . . . .
C27 C 0.7336(5) 0.23299(15) 0.6005(5) 0.0185(14) Uani 1 1 d . . . . .
H27 H 0.7291 0.2321 0.5266 0.022 Uiso 1 1 calc R . . . .
C28 C 0.8351(5) 0.25495(17) 0.6399(6) 0.0283(17) Uani 1 1 d . . . . .
H28A H 0.8213 0.2761 0.6107 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.9080 0.2463 0.6221 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.8410 0.2565 0.7123 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.7571(6) 0.19915(16) 0.6401(6) 0.0297(17) Uani 1 1 d . . . . .
H29A H 0.8210 0.1898 0.6098 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.6866 0.1862 0.6236 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.7788 0.1998 0.7123 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.4340(6) 0.24293(18) 0.8344(5) 0.0265(15) Uani 1 1 d . . . . .
H30 H 0.4996 0.2316 0.8757 0.032 Uiso 1 1 calc R . . . .
C31 C 0.3340(8) 0.2198(2) 0.8142(7) 0.052(3) Uani 1 1 d . . . . .
H31A H 0.3089 0.2134 0.8771 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.3593 0.2010 0.7805 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.2688 0.2299 0.7720 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.4033(10) 0.2718(2) 0.8937(7) 0.064(3) Uani 1 1 d . . . . .
H32A H 0.3254 0.2795 0.8665 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.4607 0.2886 0.8894 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.4039 0.2657 0.9633 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.3811(6) 0.30514(16) 0.5114(5) 0.0241(16) Uani 1 1 d . . . . .
H33 H 0.3905 0.2988 0.4422 0.029 Uiso 1 1 calc R . . . .
C34 C 0.2493(6) 0.3054(2) 0.5181(6) 0.037(2) Uani 1 1 d . . . . .
H34A H 0.2195 0.2835 0.5137 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.2085 0.3180 0.4633 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.2360 0.3148 0.5814 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.4337(7) 0.33820(16) 0.5292(6) 0.0330(18) Uani 1 1 d . . . . .
H35A H 0.4277 0.3449 0.5972 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.3913 0.3532 0.4822 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.5160 0.3377 0.5195 0.049 Uiso 1 1 calc GR . . . .
C41 C 0.3266(5) 0.22762(14) 0.1646(5) 0.0151(13) Uani 1 1 d . . . . .
C42 C 0.3354(5) 0.19624(15) 0.1321(5) 0.0159(14) Uani 1 1 d . . . . .
C43 C 0.2350(5) 0.18208(15) 0.0810(5) 0.0186(14) Uani 1 1 d . . . . .
H43 H 0.2408 0.1613 0.0550 0.022 Uiso 1 1 calc R . . . .
C44 C 0.1279(5) 0.19712(15) 0.0668(5) 0.0193(15) Uani 1 1 d . . . . .
C45 C 0.1210(5) 0.22694(16) 0.1064(5) 0.0200(15) Uani 1 1 d . . . . .
H45 H 0.0467 0.2369 0.1005 0.024 Uiso 1 1 calc R . . . .
C46 C 0.2177(5) 0.24348(16) 0.1553(5) 0.0187(14) Uani 1 1 d . . . . .
C47 C 0.4524(5) 0.17895(14) 0.1423(5) 0.0157(14) Uani 1 1 d . . . . .
H47 H 0.5075 0.1909 0.1922 0.019 Uiso 1 1 calc R . . . .
C48 C 0.4423(6) 0.14500(15) 0.1829(5) 0.0226(15) Uani 1 1 d . . . . .
H48A H 0.3920 0.1322 0.1341 0.034 Uiso 1 1 calc GR . . . .
H48B H 0.4084 0.1459 0.2449 0.034 Uiso 1 1 calc GR . . . .
H48C H 0.5200 0.1353 0.1955 0.034 Uiso 1 1 calc GR . . . .
C49 C 0.5047(6) 0.17883(16) 0.0457(5) 0.0249(16) Uani 1 1 d . . . . .
H49A H 0.5830 0.1695 0.0573 0.037 Uiso 1 1 calc GR . . . .
H49B H 0.5098 0.2007 0.0218 0.037 Uiso 1 1 calc GR . . . .
H49C H 0.4550 0.1663 -0.0042 0.037 Uiso 1 1 calc GR . . . .
C50 C 0.0202(6) 0.18296(17) 0.0052(6) 0.0282(17) Uani 1 1 d . . . . .
H50 H -0.0497 0.1921 0.0306 0.034 Uiso 1 1 calc R . . . .
C51 C 0.0113(7) 0.1474(2) 0.0105(7) 0.045(2) Uani 1 1 d . . . . .
H51A H -0.0622 0.1404 -0.0281 0.068 Uiso 1 1 calc GR . . . .
H51B H 0.0134 0.1409 0.0798 0.068 Uiso 1 1 calc GR . . . .
H51C H 0.0769 0.1377 -0.0167 0.068 Uiso 1 1 calc GR . . . .
C52 C 0.0157(9) 0.1936(3) -0.1021(7) 0.070(3) Uani 1 1 d . . . . .
H52A H 0.0297 0.2165 -0.1042 0.105 Uiso 1 1 calc GR . . . .
H52B H -0.0613 0.1887 -0.1388 0.105 Uiso 1 1 calc GR . . . .
H52C H 0.0758 0.1823 -0.1325 0.105 Uiso 1 1 calc GR . . . .
C53 C 0.2033(5) 0.27689(15) 0.1916(5) 0.0198(14) Uani 1 1 d . . . . .
H53 H 0.2792 0.2837 0.2302 0.024 Uiso 1 1 calc R . . . .
C54 C 0.1086(6) 0.27970(18) 0.2597(6) 0.0283(18) Uani 1 1 d . . . . .
H54A H 0.0338 0.2724 0.2242 0.042 Uiso 1 1 calc GR . . . .
H54B H 0.1015 0.3019 0.2794 0.042 Uiso 1 1 calc GR . . . .
H54C H 0.1302 0.2666 0.3190 0.042 Uiso 1 1 calc GR . . . .
C55 C 0.1758(6) 0.29918(16) 0.1028(6) 0.0294(18) Uani 1 1 d . . . . .
H55A H 0.1022 0.2927 0.0632 0.044 Uiso 1 1 calc GR . . . .
H55B H 0.2389 0.2981 0.0619 0.044 Uiso 1 1 calc GR . . . .
H55C H 0.1688 0.3210 0.1265 0.044 Uiso 1 1 calc GR . . . .
C61 C 0.7987(5) 0.30875(15) 0.3188(5) 0.0172(14) Uani 1 1 d . . . . .
C62 C 0.8655(5) 0.29408(15) 0.3995(5) 0.0187(14) Uani 1 1 d . . . . .
H62 H 0.8520 0.2724 0.4140 0.022 Uiso 1 1 calc R . . . .
C63 C 0.9515(5) 0.31102(17) 0.4588(5) 0.0239(16) Uani 1 1 d . . . . .
H63 H 0.9969 0.3009 0.5136 0.029 Uiso 1 1 calc R . . . .
C64 C 0.9714(5) 0.34259(17) 0.4385(5) 0.0237(16) Uani 1 1 d . . . . .
H64 H 1.0295 0.3541 0.4802 0.028 Uiso 1 1 calc R . . . .
C65 C 0.9072(5) 0.35751(17) 0.3578(6) 0.0244(16) Uani 1 1 d . . . . .
H65 H 0.9222 0.3790 0.3427 0.029 Uiso 1 1 calc R . . . .
C66 C 0.8201(5) 0.34033(16) 0.2991(5) 0.0214(15) Uani 1 1 d . . . . .
H66 H 0.7745 0.3505 0.2445 0.026 Uiso 1 1 calc R . . . .
C71 C 0.5756(5) 0.31789(14) 0.2029(5) 0.0156(13) Uani 1 1 d . . . . .
C72 C 0.5363(5) 0.33789(14) 0.2731(5) 0.0206(15) Uani 1 1 d . . . . .
H72 H 0.5698 0.3364 0.3407 0.025 Uiso 1 1 calc R . . . .
C73 C 0.4481(6) 0.36003(15) 0.2444(6) 0.0246(16) Uani 1 1 d . . . . .
H73 H 0.4214 0.3735 0.2924 0.029 Uiso 1 1 calc R . . . .
C74 C 0.4003(6) 0.36219(16) 0.1465(6) 0.0248(17) Uani 1 1 d . . . . .
H74 H 0.3401 0.3772 0.1274 0.030 Uiso 1 1 calc R . . . .
C75 C 0.4381(5) 0.34288(15) 0.0752(5) 0.0254(15) Uani 1 1 d . . . . .
H75 H 0.4044 0.3446 0.0076 0.030 Uiso 1 1 calc R . . . .
C76 C 0.5266(5) 0.32075(14) 0.1040(5) 0.0196(14) Uani 1 1 d . . . . .
H76 H 0.5535 0.3075 0.0555 0.023 Uiso 1 1 calc R . . . .
C81 C 0.7366(5) 0.27675(16) 0.1277(5) 0.0199(15) Uani 1 1 d . . . . .
C82 C 0.7999(6) 0.29909(19) 0.0813(5) 0.0317(18) Uani 1 1 d . . . . .
H82 H 0.8192 0.3190 0.1122 0.038 Uiso 1 1 calc R . . . .
C83 C 0.8349(6) 0.2922(2) -0.0102(6) 0.041(2) Uani 1 1 d . . . . .
H83 H 0.8773 0.3075 -0.0421 0.049 Uiso 1 1 calc R . . . .
C84 C 0.8082(6) 0.2636(2) -0.0538(6) 0.041(2) Uani 1 1 d . . . . .
H84 H 0.8316 0.2591 -0.1164 0.049 Uiso 1 1 calc R . . . .
C85 C 0.7476(6) 0.2411(2) -0.0085(6) 0.036(2) Uani 1 1 d . . . . .
H85 H 0.7313 0.2210 -0.0392 0.043 Uiso 1 1 calc R . . . .
C86 C 0.7104(5) 0.24756(18) 0.0818(5) 0.0220(14) Uani 1 1 d . . . . .
H86 H 0.6671 0.2321 0.1122 0.026 Uiso 1 1 calc R . . . .
Ru1A Ru 0.15878(4) 0.00206(2) 0.77464(4) 0.01219(11) Uani 1 1 d . . . . .
S1A S 0.36230(13) 0.03979(4) 0.65086(12) 0.0153(3) Uani 1 1 d . . . . .
S2A S -0.08193(13) 0.04390(4) 0.79858(13) 0.0163(4) Uani 1 1 d . . . . .
S3A S 0.14443(13) -0.03285(4) 0.65213(13) 0.0151(4) Uani 1 1 d . . . . .
S4A S 0.28869(12) -0.00316(3) 0.90789(12) 0.0135(3) Uani 1 1 d . . . . .
P1A P 0.06118(13) -0.03730(4) 0.86160(12) 0.0132(3) Uani 1 1 d . . . . .
O1A O 0.3303(4) 0.04689(10) 0.5472(3) 0.0207(10) Uani 1 1 d . . . . .
O2A O 0.4240(3) 0.01147(10) 0.6820(3) 0.0177(10) Uani 1 1 d . . . . .
O3A O -0.0680(4) 0.06826(11) 0.8724(4) 0.0262(11) Uani 1 1 d . . . . .
O4A O -0.1247(3) 0.01333(10) 0.8217(3) 0.0210(10) Uani 1 1 d . . . . .
N1A N 0.2406(4) 0.03814(11) 0.7057(4) 0.0127(11) Uani 1 1 d . . . . .
N2A N 0.1804(4) 0.06569(12) 0.6886(4) 0.0184(12) Uani 1 1 d . . . . .
N3A N 0.0827(4) 0.06657(12) 0.7192(4) 0.0188(12) Uani 1 1 d . . . . .
N4A N 0.0510(4) 0.03703(12) 0.7610(4) 0.0162(12) Uani 1 1 d . . . . .
C1A C 0.4449(5) 0.07257(15) 0.7031(5) 0.0126(14) Uani 1 1 d . . . . .
C2A C 0.5423(5) 0.06723(16) 0.7721(5) 0.0175(14) Uani 1 1 d . . . . .
H2A H 0.5631 0.0462 0.7934 0.021 Uiso 1 1 calc R . . . .
C3A C 0.6091(5) 0.09272(15) 0.8099(5) 0.0176(14) Uani 1 1 d . . . . .
H3A H 0.6767 0.0892 0.8568 0.021 Uiso 1 1 calc R . . . .
C4A C 0.5787(6) 0.12370(15) 0.7801(5) 0.0200(15) Uani 1 1 d . . . . .
C5A C 0.4822(6) 0.12850(15) 0.7088(5) 0.0200(15) Uani 1 1 d . . . . .
H5A H 0.4622 0.1495 0.6872 0.024 Uiso 1 1 calc R . . . .
C6A C 0.4145(6) 0.10328(15) 0.6685(5) 0.0191(14) Uani 1 1 d . . . . .
H6A H 0.3494 0.1067 0.6188 0.023 Uiso 1 1 calc R . . . .
C7A C 0.6514(6) 0.15126(16) 0.8244(6) 0.0288(17) Uani 1 1 d . . . . .
H7AA H 0.6635 0.1494 0.8968 0.043 Uiso 1 1 calc GR . . . .
H7AB H 0.6109 0.1712 0.8050 0.043 Uiso 1 1 calc GR . . . .
H7AC H 0.7271 0.1511 0.8000 0.043 Uiso 1 1 calc GR . . . .
C11A C -0.1727(5) 0.05847(15) 0.6921(5) 0.0165(14) Uani 1 1 d . . . . .
C12A C -0.2501(5) 0.03761(16) 0.6392(5) 0.0218(15) Uani 1 1 d . . . . .
H12A H -0.2499 0.0157 0.6562 0.026 Uiso 1 1 calc R . . . .
C13A C -0.3283(6) 0.04940(16) 0.5604(5) 0.0232(15) Uani 1 1 d . . . . .
H13A H -0.3833 0.0354 0.5243 0.028 Uiso 1 1 calc R . . . .
C14A C -0.3273(6) 0.08119(17) 0.5339(5) 0.0216(15) Uani 1 1 d . . . . .
C15A C -0.2477(6) 0.10180(16) 0.5896(6) 0.0238(16) Uani 1 1 d . . . . .
H15A H -0.2476 0.1237 0.5732 0.029 Uiso 1 1 calc R . . . .
C16A C -0.1692(5) 0.09038(15) 0.6682(5) 0.0192(15) Uani 1 1 d . . . . .
H16A H -0.1143 0.1042 0.7049 0.023 Uiso 1 1 calc R . . . .
C17A C -0.4129(7) 0.0937(2) 0.4497(6) 0.036(2) Uani 1 1 d . . . . .
H17D H -0.4022 0.1167 0.4437 0.055 Uiso 1 1 calc GR . . . .
H17E H -0.4925 0.0894 0.4625 0.055 Uiso 1 1 calc GR . . . .
H17F H -0.3997 0.0833 0.3878 0.055 Uiso 1 1 calc GR . . . .
C21A C 0.1970(5) -0.02048(15) 0.5414(5) 0.0149(13) Uani 1 1 d . . . . .
C22A C 0.1259(5) -0.00064(15) 0.4747(5) 0.0165(13) Uani 1 1 d . . . . .
C23A C 0.1634(5) 0.00640(15) 0.3860(5) 0.0199(14) Uani 1 1 d . . . . .
H23A H 0.1156 0.0195 0.3401 0.024 Uiso 1 1 calc R . . . .
C24A C 0.2681(5) -0.00476(15) 0.3603(5) 0.0194(14) Uani 1 1 d . . . . .
C25A C 0.3354(5) -0.02442(15) 0.4265(5) 0.0193(14) Uani 1 1 d . . . . .
H25A H 0.4066 -0.0324 0.4092 0.023 Uiso 1 1 calc R . . . .
C26A C 0.3032(5) -0.03302(15) 0.5178(5) 0.0158(13) Uani 1 1 d . . . . .
C27A C 0.0069(5) 0.01179(16) 0.4970(5) 0.0203(15) Uani 1 1 d . . . . .
H27A H 0.0101 0.0125 0.5708 0.024 Uiso 1 1 calc R . . . .
C28A C -0.0886(6) -0.01110(18) 0.4574(6) 0.0285(17) Uani 1 1 d . . . . .
H28D H -0.1635 -0.0033 0.4735 0.043 Uiso 1 1 calc GR . . . .
H28E H -0.0721 -0.0320 0.4878 0.043 Uiso 1 1 calc GR . . . .
H28F H -0.0923 -0.0129 0.3853 0.043 Uiso 1 1 calc GR . . . .
C29A C -0.0196(6) 0.04533(17) 0.4580(6) 0.0306(18) Uani 1 1 d . . . . .
H29D H 0.0485 0.0589 0.4774 0.046 Uiso 1 1 calc GR . . . .
H29E H -0.0867 0.0538 0.4859 0.046 Uiso 1 1 calc GR . . . .
H29F H -0.0374 0.0448 0.3855 0.046 Uiso 1 1 calc GR . . . .
C30A C 0.3092(5) 0.00498(19) 0.2638(5) 0.0271(16) Uani 1 1 d . . . . .
H30A H 0.2432 0.0169 0.2250 0.033 Uiso 1 1 calc R . . . .
C31A C 0.3348(10) -0.0225(2) 0.2010(7) 0.066(3) Uani 1 1 d . . . . .
H31D H 0.3992 -0.0350 0.2362 0.098 Uiso 1 1 calc GR . . . .
H31E H 0.3568 -0.0147 0.1384 0.098 Uiso 1 1 calc GR . . . .
H31F H 0.2652 -0.0359 0.1871 0.098 Uiso 1 1 calc GR . . . .
C32A C 0.4099(7) 0.0279(2) 0.2833(7) 0.052(3) Uani 1 1 d . . . . .
H32D H 0.3878 0.0458 0.3230 0.079 Uiso 1 1 calc GR . . . .
H32E H 0.4295 0.0359 0.2201 0.079 Uiso 1 1 calc GR . . . .
H32F H 0.4777 0.0170 0.3196 0.079 Uiso 1 1 calc GR . . . .
C33A C 0.3748(5) -0.05573(15) 0.5872(5) 0.0215(15) Uani 1 1 d . . . . .
H33A H 0.3657 -0.0494 0.6565 0.026 Uiso 1 1 calc R . . . .
C34A C 0.3268(6) -0.08965(16) 0.5705(6) 0.0321(18) Uani 1 1 d . . . . .
H34D H 0.3354 -0.0966 0.5033 0.048 Uiso 1 1 calc GR . . . .
H34E H 0.2441 -0.0899 0.5788 0.048 Uiso 1 1 calc GR . . . .
H34F H 0.3704 -0.1040 0.6189 0.048 Uiso 1 1 calc GR . . . .
C35A C 0.5043(5) -0.05545(17) 0.5794(5) 0.0230(16) Uani 1 1 d . . . . .
H35D H 0.5170 -0.0646 0.5156 0.035 Uiso 1 1 calc GR . . . .
H35E H 0.5463 -0.0680 0.6335 0.035 Uiso 1 1 calc GR . . . .
H35F H 0.5331 -0.0335 0.5839 0.035 Uiso 1 1 calc GR . . . .
C41A C 0.4159(5) 0.02085(14) 0.9320(5) 0.0138(13) Uani 1 1 d . . . . .
C42A C 0.5243(5) 0.00520(16) 0.9388(4) 0.0128(13) Uani 1 1 d . . . . .
C43A C 0.6222(5) 0.02055(15) 0.9883(5) 0.0189(14) Uani 1 1 d . . . . .
H43A H 0.6959 0.0103 0.9932 0.023 Uiso 1 1 calc R . . . .
C44A C 0.6151(5) 0.05070(15) 1.0311(5) 0.0175(14) Uani 1 1 d . . . . .
C45A C 0.5066(5) 0.06623(15) 1.0179(5) 0.0168(14) Uani 1 1 d . . . . .
H45A H 0.5013 0.0871 1.0433 0.020 Uiso 1 1 calc R . . . .
C46A C 0.4060(5) 0.05177(15) 0.9685(5) 0.0156(14) Uani 1 1 d . . . . .
C47A C 0.5355(5) -0.02857(15) 0.8997(5) 0.0183(14) Uani 1 1 d . . . . .
H47A H 0.4614 -0.0338 0.8555 0.022 Uiso 1 1 calc R . . . .
C48A C 0.6350(5) -0.03153(15) 0.8390(5) 0.0192(14) Uani 1 1 d . . . . .
H48D H 0.6251 -0.0158 0.7853 0.029 Uiso 1 1 calc GR . . . .
H48E H 0.6351 -0.0529 0.8107 0.029 Uiso 1 1 calc GR . . . .
H48F H 0.7092 -0.0277 0.8817 0.029 Uiso 1 1 calc GR . . . .
C49A C 0.5487(6) -0.05207(15) 0.9867(6) 0.0252(16) Uani 1 1 d . . . . .
H49D H 0.6183 -0.0466 1.0334 0.038 Uiso 1 1 calc GR . . . .
H49E H 0.5568 -0.0737 0.9617 0.038 Uiso 1 1 calc GR . . . .
H49F H 0.4796 -0.0509 1.0206 0.038 Uiso 1 1 calc GR . . . .
C50A C 0.7222(5) 0.06447(17) 1.0952(5) 0.0234(15) Uani 1 1 d . . . . .
H50A H 0.7922 0.0531 1.0775 0.028 Uiso 1 1 calc R . . . .
C51A C 0.7409(7) 0.09997(18) 1.0803(7) 0.041(2) Uani 1 1 d . . . . .
H51D H 0.7594 0.1037 1.0132 0.062 Uiso 1 1 calc GR . . . .
H51E H 0.8057 0.1074 1.1290 0.062 Uiso 1 1 calc GR . . . .
H51F H 0.6697 0.1116 1.0891 0.062 Uiso 1 1 calc GR . . . .
C52A C 0.7137(7) 0.0572(2) 1.2030(6) 0.050(2) Uani 1 1 d . . . . .
H52D H 0.6481 0.0689 1.2236 0.074 Uiso 1 1 calc GR . . . .
H52E H 0.7863 0.0636 1.2443 0.074 Uiso 1 1 calc GR . . . .
H52F H 0.7015 0.0344 1.2108 0.074 Uiso 1 1 calc GR . . . .
C53A C 0.2906(5) 0.06984(15) 0.9565(5) 0.0180(14) Uani 1 1 d . . . . .
H53A H 0.2339 0.0576 0.9085 0.022 Uiso 1 1 calc R . . . .
C54A C 0.3003(6) 0.10306(15) 0.9136(5) 0.0202(15) Uani 1 1 d . . . . .
H54D H 0.3490 0.1164 0.9620 0.030 Uiso 1 1 calc GR . . . .
H54E H 0.2223 0.1125 0.8988 0.030 Uiso 1 1 calc GR . . . .
H54F H 0.3359 0.1017 0.8526 0.030 Uiso 1 1 calc GR . . . .
C55A C 0.2415(6) 0.07113(16) 1.0545(5) 0.0227(15) Uani 1 1 d . . . . .
H55D H 0.2375 0.0496 1.0811 0.034 Uiso 1 1 calc GR . . . .
H55E H 0.1630 0.0804 1.0436 0.034 Uiso 1 1 calc GR . . . .
H55F H 0.2923 0.0842 1.1019 0.034 Uiso 1 1 calc GR . . . .
C61A C -0.0481(5) -0.06160(15) 0.7848(5) 0.0162(14) Uani 1 1 d . . . . .
C62A C -0.1150(5) -0.04814(16) 0.7013(5) 0.0207(15) Uani 1 1 d . . . . .
H62A H -0.1073 -0.0262 0.6868 0.025 Uiso 1 1 calc R . . . .
C63A C -0.1925(5) -0.06707(17) 0.6401(5) 0.0251(16) Uani 1 1 d . . . . .
H63A H -0.2373 -0.0580 0.5831 0.030 Uiso 1 1 calc R . . . .
C64A C -0.2057(6) -0.09881(18) 0.6607(6) 0.0274(18) Uani 1 1 d . . . . .
H64A H -0.2585 -0.1116 0.6180 0.033 Uiso 1 1 calc R . . . .
C65A C -0.1417(6) -0.1118(2) 0.7436(6) 0.0299(19) Uani 1 1 d . . . . .
H65A H -0.1510 -0.1336 0.7581 0.036 Uiso 1 1 calc R . . . .
C66A C -0.0634(6) -0.09347(15) 0.8066(5) 0.0217(15) Uani 1 1 d . . . . .
H66A H -0.0206 -0.1027 0.8643 0.026 Uiso 1 1 calc R . . . .
C71A C -0.0046(5) -0.02464(14) 0.9702(5) 0.0152(13) Uani 1 1 d . . . . .
C72A C -0.0843(5) -0.04382(16) 1.0100(5) 0.0216(15) Uani 1 1 d . . . . .
H72A H -0.1124 -0.0627 0.9766 0.026 Uiso 1 1 calc R . . . .
C73A C -0.1229(5) -0.03537(18) 1.0989(5) 0.0283(17) Uani 1 1 d . . . . .
H73A H -0.1775 -0.0484 1.1259 0.034 Uiso 1 1 calc R . . . .
C74A C -0.0815(6) -0.00799(18) 1.1476(5) 0.0303(18) Uani 1 1 d . . . . .
H74A H -0.1071 -0.0024 1.2086 0.036 Uiso 1 1 calc R . . . .
C75A C -0.0038(6) 0.01106(17) 1.1082(5) 0.0240(16) Uani 1 1 d . . . . .
H75A H 0.0241 0.0299 1.1420 0.029 Uiso 1 1 calc R . . . .
C76A C 0.0344(5) 0.00322(16) 1.0200(5) 0.0198(14) Uani 1 1 d . . . . .
H76A H 0.0875 0.0168 0.9930 0.024 Uiso 1 1 calc R . . . .
C81A C 0.1634(5) -0.06790(14) 0.9172(5) 0.0136(13) Uani 1 1 d . . . . .
C82A C 0.2357(5) -0.08299(14) 0.8578(5) 0.0185(14) Uani 1 1 d . . . . .
H82A H 0.2315 -0.0775 0.7897 0.022 Uiso 1 1 calc R . . . .
C83A C 0.3134(6) -0.10601(14) 0.8987(5) 0.0191(14) Uani 1 1 d . . . . .
H83A H 0.3625 -0.1162 0.8580 0.023 Uiso 1 1 calc R . . . .
C84A C 0.3208(6) -0.11440(16) 0.9972(5) 0.0259(16) Uani 1 1 d . . . . .
H84A H 0.3744 -0.1303 1.0242 0.031 Uiso 1 1 calc R . . . .
C85A C 0.2498(6) -0.09956(16) 1.0564(5) 0.0303(17) Uani 1 1 d . . . . .
H85A H 0.2537 -0.1054 1.1241 0.036 Uiso 1 1 calc R . . . .
C86A C 0.1728(6) -0.07611(15) 1.0169(5) 0.0237(15) Uani 1 1 d . . . . .
H86A H 0.1258 -0.0655 1.0585 0.028 Uiso 1 1 calc R . . . .
C1S C 0.3359(18) 0.4298(5) -0.3165(17) 0.072(6) Uani 0.5 1 d . U P . .
H1SA H 0.3794 0.4349 -0.3712 0.108 Uiso 0.5 1 calc GR . P . .
H1SB H 0.3338 0.4485 -0.2738 0.108 Uiso 0.5 1 calc GR . P . .
H1SC H 0.2561 0.4236 -0.3433 0.108 Uiso 0.5 1 calc GR . P . .
C2S C 0.3879(17) 0.4061(4) -0.2641(16) 0.060(5) Uani 0.5 1 d . U P . .
H2SA H 0.4328 0.4158 -0.2043 0.072 Uiso 0.5 1 calc R . P . .
H2SB H 0.4461 0.3974 -0.3037 0.072 Uiso 0.5 1 calc R . P . .
C3S C 0.3297(16) 0.3794(5) -0.2299(15) 0.061(5) Uani 0.5 1 d . U P . .
H3SA H 0.2978 0.3670 -0.2895 0.073 Uiso 0.5 1 calc R . P . .
H3SB H 0.3905 0.3660 -0.1917 0.073 Uiso 0.5 1 calc R . P . .
C4S C 0.2394(14) 0.3824(4) -0.1720(13) 0.043(4) Uani 0.5 1 d . U P . .
H4SA H 0.1827 0.3978 -0.2061 0.052 Uiso 0.5 1 calc R . P . .
H4SB H 0.2734 0.3923 -0.1085 0.052 Uiso 0.5 1 calc R . P . .
C5S C 0.1725(13) 0.3544(4) -0.1474(14) 0.050(4) Uani 0.5 1 d . U P . .
H5SA H 0.2274 0.3388 -0.1117 0.060 Uiso 0.5 1 calc R . P . .
H5SB H 0.1365 0.3443 -0.2100 0.060 Uiso 0.5 1 calc R . P . .
C6S C 0.0758(16) 0.3614(4) -0.0835(15) 0.056(5) Uani 0.5 1 d . U P . .
H6SA H 0.0128 0.3733 -0.1229 0.084 Uiso 0.5 1 calc GR . P . .
H6SB H 0.1082 0.3741 -0.0256 0.084 Uiso 0.5 1 calc GR . P . .
H6SC H 0.0450 0.3414 -0.0613 0.084 Uiso 0.5 1 calc GR . P . .
C11S C 0.9148(9) 0.4177(2) 0.6814(9) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.9754 0.4250 0.6432 0.108 Uiso 1 1 calc GR . . . .
H11B H 0.9431 0.4196 0.7524 0.108 Uiso 1 1 calc GR . . . .
H11C H 0.8446 0.4308 0.6648 0.108 Uiso 1 1 calc GR . . . .
C12S C 0.8858(8) 0.3835(3) 0.6564(8) 0.067(3) Uani 1 1 d . . . . .
H12B H 0.8574 0.3813 0.5846 0.080 Uiso 1 1 calc R . . . .
H12C H 0.9563 0.3701 0.6726 0.080 Uiso 1 1 calc R . . . .
O13S O 0.7988(5) 0.37364(14) 0.7121(5) 0.0521(15) Uani 1 1 d . . . . .
C14S C 0.7661(10) 0.3415(2) 0.6944(9) 0.070(3) Uani 1 1 d . . . . .
H14A H 0.8356 0.3277 0.7098 0.084 Uiso 1 1 calc R . . . .
H14B H 0.7346 0.3386 0.6235 0.084 Uiso 1 1 calc R . . . .
C15S C 0.6781(10) 0.3323(2) 0.7559(9) 0.071(3) Uani 1 1 d . . . . .
H15B H 0.6552 0.3102 0.7421 0.106 Uiso 1 1 calc GR . . . .
H15C H 0.6096 0.3461 0.7407 0.106 Uiso 1 1 calc GR . . . .
H15D H 0.7103 0.3346 0.8261 0.106 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S3 2.1996(17) . ?
Ru1 S4 2.2125(16) . ?
Ru1 P1 2.3998(16) . ?
Ru1 N1 1.930(5) . ?
Ru1 N4 2.077(5) . ?
S1 O1 1.428(4) . ?
S1 O2 1.420(5) . ?
S1 N1 1.697(5) . ?
S1 C1 1.751(7) . ?
S2 O3 1.435(4) . ?
S2 O4 1.430(5) . ?
S2 N4 1.685(5) . ?
S2 C11 1.757(6) . ?
S3 C21 1.777(6) . ?
S4 C41 1.778(6) . ?
P1 C61 1.834(7) . ?
P1 C71 1.843(6) . ?
P1 C81 1.825(7) . ?
N1 N2 1.414(7) . ?
N2 N3 1.262(7) . ?
N3 N4 1.348(7) . ?
C1 C2 1.383(9) . ?
C1 C6 1.397(9) . ?
C2 C3 1.395(9) . ?
C3 C4 1.391(10) . ?
C4 C5 1.394(10) . ?
C4 C7 1.495(10) . ?
C5 C6 1.387(10) . ?
C11 C12 1.390(9) . ?
C11 C16 1.383(9) . ?
C12 C13 1.385(9) . ?
C13 C14 1.394(10) . ?
C14 C15 1.386(9) . ?
C14 C17 1.516(10) . ?
C15 C16 1.385(9) . ?
C21 C22 1.387(8) . ?
C21 C26 1.414(8) . ?
C22 C23 1.393(8) . ?
C22 C27 1.523(8) . ?
C23 C24 1.377(9) . ?
C24 C25 1.407(9) . ?
C24 C30 1.519(9) . ?
C25 C26 1.366(9) . ?
C26 C33 1.529(9) . ?
C27 C28 1.532(9) . ?
C27 C29 1.534(9) . ?
C30 C31 1.508(10) . ?
C30 C32 1.527(11) . ?
C33 C34 1.541(9) . ?
C33 C35 1.525(10) . ?
C41 C42 1.401(9) . ?
C41 C46 1.416(8) . ?
C42 C43 1.401(9) . ?
C42 C47 1.526(9) . ?
C43 C44 1.380(9) . ?
C44 C45 1.373(9) . ?
C44 C50 1.522(9) . ?
C45 C46 1.403(9) . ?
C46 C53 1.508(9) . ?
C47 C48 1.543(9) . ?
C47 C49 1.524(9) . ?
C50 C51 1.503(11) . ?
C50 C52 1.522(11) . ?
C53 C54 1.536(9) . ?
C53 C55 1.528(10) . ?
C61 C62 1.395(9) . ?
C61 C66 1.385(9) . ?
C62 C63 1.387(9) . ?
C63 C64 1.383(10) . ?
C64 C65 1.387(10) . ?
C65 C66 1.397(9) . ?
C71 C72 1.397(9) . ?
C71 C76 1.390(9) . ?
C72 C73 1.397(9) . ?
C73 C74 1.372(10) . ?
C74 C75 1.384(10) . ?
C75 C76 1.399(9) . ?
C81 C82 1.397(9) . ?
C81 C86 1.392(10) . ?
C82 C83 1.394(10) . ?
C83 C84 1.357(12) . ?
C84 C85 1.376(12) . ?
C85 C86 1.385(10) . ?
Ru1A S3A 2.2117(18) . ?
Ru1A S4A 2.1976(16) . ?
Ru1A P1A 2.4085(16) . ?
Ru1A N1A 2.082(5) . ?
Ru1A N4A 1.921(5) . ?
S1A O1A 1.439(5) . ?
S1A O2A 1.423(4) . ?
S1A N1A 1.686(5) . ?
S1A C1A 1.770(6) . ?
S2A O3A 1.429(5) . ?
S2A O4A 1.430(4) . ?
S2A N4A 1.713(5) . ?
S2A C11A 1.775(7) . ?
S3A C21A 1.782(6) . ?
S4A C41A 1.778(6) . ?
P1A C61A 1.835(6) . ?
P1A C71A 1.835(6) . ?
P1A C81A 1.838(6) . ?
N1A N2A 1.356(7) . ?
N2A N3A 1.259(7) . ?
N3A N4A 1.437(7) . ?
C1A C2A 1.380(9) . ?
C1A C6A 1.404(9) . ?
C2A C3A 1.379(9) . ?
C3A C4A 1.396(9) . ?
C4A C5A 1.386(10) . ?
C4A C7A 1.508(9) . ?
C5A C6A 1.386(9) . ?
C11A C12A 1.382(9) . ?
C11A C16A 1.384(9) . ?
C12A C13A 1.394(9) . ?
C13A C14A 1.387(9) . ?
C14A C15A 1.407(10) . ?
C14A C17A 1.501(10) . ?
C15A C16A 1.388(10) . ?
C21A C22A 1.410(8) . ?
C21A C26A 1.415(8) . ?
C22A C23A 1.372(9) . ?
C22A C27A 1.543(8) . ?
C23A C24A 1.390(8) . ?
C24A C25A 1.381(9) . ?
C24A C30A 1.515(9) . ?
C25A C26A 1.395(9) . ?
C26A C33A 1.508(9) . ?
C27A C28A 1.507(9) . ?
C27A C29A 1.525(9) . ?
C30A C31A 1.494(11) . ?
C30A C32A 1.508(11) . ?
C33A C34A 1.537(9) . ?
C33A C35A 1.517(8) . ?
C41A C42A 1.408(8) . ?
C41A C46A 1.403(8) . ?
C42A C43A 1.393(9) . ?
C42A C47A 1.530(9) . ?
C43A C44A 1.404(9) . ?
C44A C45A 1.405(9) . ?
C44A C50A 1.526(9) . ?
C45A C46A 1.399(9) . ?
C46A C53A 1.526(8) . ?
C47A C48A 1.515(8) . ?
C47A C49A 1.534(9) . ?
C50A C51A 1.527(10) . ?
C50A C52A 1.517(11) . ?
C53A C54A 1.525(9) . ?
C53A C55A 1.524(9) . ?
C61A C62A 1.401(9) . ?
C61A C66A 1.390(9) . ?
C62A C63A 1.387(9) . ?
C63A C64A 1.378(10) . ?
C64A C65A 1.372(11) . ?
C65A C66A 1.389(10) . ?
C71A C72A 1.392(8) . ?
C71A C76A 1.397(9) . ?
C72A C73A 1.394(10) . ?
C73A C74A 1.381(10) . ?
C74A C75A 1.371(10) . ?
C75A C76A 1.377(9) . ?
C81A C82A 1.396(8) . ?
C81A C86A 1.390(9) . ?
C82A C83A 1.384(9) . ?
C83A C84A 1.378(9) . ?
C84A C85A 1.379(9) . ?
C85A C86A 1.387(9) . ?
C1S C2S 1.32(3) . ?
C2S C3S 1.42(2) . ?
C3S C4S 1.40(2) . ?
C4S C5S 1.48(2) . ?
C5S C6S 1.54(2) . ?
C11S C12S 1.508(15) . ?
C12S O13S 1.406(10) . ?
O13S C14S 1.416(10) . ?
C14S C15S 1.459(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Ru1 S4 123.12(6) . . ?
S3 Ru1 P1 83.10(6) . . ?
S4 Ru1 P1 81.70(6) . . ?
N1 Ru1 S3 116.36(17) . . ?
N1 Ru1 S4 120.49(17) . . ?
N1 Ru1 P1 104.27(15) . . ?
N1 Ru1 N4 74.49(19) . . ?
N4 Ru1 S3 98.26(15) . . ?
N4 Ru1 S4 98.11(15) . . ?
N4 Ru1 P1 178.46(15) . . ?
O1 S1 N1 105.6(2) . . ?
O1 S1 C1 108.6(3) . . ?
O2 S1 O1 119.8(3) . . ?
O2 S1 N1 108.3(3) . . ?
O2 S1 C1 108.9(3) . . ?
N1 S1 C1 104.8(3) . . ?
O3 S2 N4 103.9(2) . . ?
O3 S2 C11 109.6(3) . . ?
O4 S2 O3 120.0(3) . . ?
O4 S2 N4 109.3(3) . . ?
O4 S2 C11 106.3(3) . . ?
N4 S2 C11 107.1(3) . . ?
C21 S3 Ru1 116.2(2) . . ?
C41 S4 Ru1 123.4(2) . . ?
C61 P1 Ru1 117.9(2) . . ?
C61 P1 C71 101.9(3) . . ?
C71 P1 Ru1 108.22(18) . . ?
C81 P1 Ru1 118.6(2) . . ?
C81 P1 C61 106.3(3) . . ?
C81 P1 C71 101.4(3) . . ?
S1 N1 Ru1 134.0(3) . . ?
N2 N1 Ru1 119.7(3) . . ?
N2 N1 S1 106.1(4) . . ?
N3 N2 N1 113.9(5) . . ?
N2 N3 N4 116.1(5) . . ?
S2 N4 Ru1 133.8(3) . . ?
N3 N4 Ru1 115.8(3) . . ?
N3 N4 S2 109.9(4) . . ?
C2 C1 S1 119.0(5) . . ?
C2 C1 C6 120.2(6) . . ?
C6 C1 S1 120.6(5) . . ?
C1 C2 C3 120.1(6) . . ?
C4 C3 C2 120.8(7) . . ?
C3 C4 C5 117.9(7) . . ?
C3 C4 C7 120.9(7) . . ?
C5 C4 C7 121.2(7) . . ?
C6 C5 C4 122.2(7) . . ?
C5 C6 C1 118.7(7) . . ?
C12 C11 S2 119.7(5) . . ?
C16 C11 S2 119.6(5) . . ?
C16 C11 C12 120.6(6) . . ?
C13 C12 C11 119.8(7) . . ?
C12 C13 C14 120.2(6) . . ?
C13 C14 C17 120.6(6) . . ?
C15 C14 C13 118.9(6) . . ?
C15 C14 C17 120.5(7) . . ?
C16 C15 C14 121.4(6) . . ?
C11 C16 C15 119.0(6) . . ?
C22 C21 S3 119.9(4) . . ?
C22 C21 C26 121.5(6) . . ?
C26 C21 S3 118.3(5) . . ?
C21 C22 C23 117.8(5) . . ?
C21 C22 C27 121.4(5) . . ?
C23 C22 C27 120.8(6) . . ?
C24 C23 C22 122.8(6) . . ?
C23 C24 C25 117.5(6) . . ?
C23 C24 C30 120.6(6) . . ?
C25 C24 C30 121.9(6) . . ?
C26 C25 C24 122.4(6) . . ?
C21 C26 C33 120.7(6) . . ?
C25 C26 C21 118.0(6) . . ?
C25 C26 C33 121.2(6) . . ?
C22 C27 C28 109.9(5) . . ?
C22 C27 C29 113.6(5) . . ?
C28 C27 C29 110.3(6) . . ?
C24 C30 C32 111.6(6) . . ?
C31 C30 C24 111.0(6) . . ?
C31 C30 C32 112.3(7) . . ?
C26 C33 C34 113.0(6) . . ?
C35 C33 C26 110.4(6) . . ?
C35 C33 C34 111.2(6) . . ?
C42 C41 S4 120.3(5) . . ?
C42 C41 C46 121.3(6) . . ?
C46 C41 S4 116.6(5) . . ?
C41 C42 C47 121.6(6) . . ?
C43 C42 C41 117.7(6) . . ?
C43 C42 C47 120.3(6) . . ?
C44 C43 C42 122.7(6) . . ?
C43 C44 C50 123.1(6) . . ?
C45 C44 C43 117.7(6) . . ?
C45 C44 C50 119.0(6) . . ?
C44 C45 C46 123.6(6) . . ?
C41 C46 C53 123.3(6) . . ?
C45 C46 C41 116.7(6) . . ?
C45 C46 C53 120.0(5) . . ?
C42 C47 C48 111.3(5) . . ?
C49 C47 C42 112.3(6) . . ?
C49 C47 C48 111.5(5) . . ?
C51 C50 C44 114.8(6) . . ?
C51 C50 C52 110.2(7) . . ?
C52 C50 C44 109.2(6) . . ?
C46 C53 C54 113.1(5) . . ?
C46 C53 C55 109.5(6) . . ?
C55 C53 C54 110.1(6) . . ?
C62 C61 P1 119.6(5) . . ?
C66 C61 P1 121.5(5) . . ?
C66 C61 C62 118.9(6) . . ?
C63 C62 C61 120.2(6) . . ?
C64 C63 C62 120.2(7) . . ?
C63 C64 C65 120.5(6) . . ?
C64 C65 C66 118.8(7) . . ?
C61 C66 C65 121.4(7) . . ?
C72 C71 P1 119.8(5) . . ?
C76 C71 P1 121.2(5) . . ?
C76 C71 C72 118.8(6) . . ?
C71 C72 C73 120.5(7) . . ?
C74 C73 C72 119.6(7) . . ?
C73 C74 C75 121.2(7) . . ?
C74 C75 C76 119.1(7) . . ?
C71 C76 C75 120.8(6) . . ?
C82 C81 P1 120.5(5) . . ?
C86 C81 P1 120.3(5) . . ?
C86 C81 C82 119.1(6) . . ?
C83 C82 C81 120.1(7) . . ?
C84 C83 C82 119.8(7) . . ?
C83 C84 C85 120.9(7) . . ?
C84 C85 C86 120.3(8) . . ?
C85 C86 C81 119.7(7) . . ?
S3A Ru1A P1A 85.59(6) . . ?
S4A Ru1A S3A 121.73(6) . . ?
S4A Ru1A P1A 80.74(6) . . ?
N1A Ru1A S3A 97.77(15) . . ?
N1A Ru1A S4A 98.24(14) . . ?
N1A Ru1A P1A 176.49(14) . . ?
N4A Ru1A S3A 117.25(17) . . ?
N4A Ru1A S4A 121.01(17) . . ?
N4A Ru1A P1A 103.37(15) . . ?
N4A Ru1A N1A 74.23(19) . . ?
O1A S1A N1A 109.1(3) . . ?
O1A S1A C1A 106.4(3) . . ?
O2A S1A O1A 121.0(3) . . ?
O2A S1A N1A 104.4(2) . . ?
O2A S1A C1A 108.2(3) . . ?
N1A S1A C1A 107.0(3) . . ?
O3A S2A O4A 120.0(3) . . ?
O3A S2A N4A 108.3(3) . . ?
O3A S2A C11A 108.7(3) . . ?
O4A S2A N4A 105.5(2) . . ?
O4A S2A C11A 107.9(3) . . ?
N4A S2A C11A 105.5(3) . . ?
C21A S3A Ru1A 116.5(2) . . ?
C41A S4A Ru1A 123.2(2) . . ?
C61A P1A Ru1A 115.9(2) . . ?
C61A P1A C71A 106.9(3) . . ?
C61A P1A C81A 101.3(3) . . ?
C71A P1A Ru1A 118.2(2) . . ?
C71A P1A C81A 100.8(3) . . ?
C81A P1A Ru1A 111.42(18) . . ?
S1A N1A Ru1A 133.7(3) . . ?
N2A N1A Ru1A 116.5(3) . . ?
N2A N1A S1A 109.3(4) . . ?
N3A N2A N1A 115.6(5) . . ?
N2A N3A N4A 113.4(5) . . ?
S2A N4A Ru1A 134.3(3) . . ?
N3A N4A Ru1A 120.2(3) . . ?
N3A N4A S2A 105.2(3) . . ?
C2A C1A S1A 119.3(5) . . ?
C2A C1A C6A 121.4(6) . . ?
C6A C1A S1A 119.2(5) . . ?
C3A C2A C1A 119.2(6) . . ?
C2A C3A C4A 120.9(6) . . ?
C3A C4A C7A 119.9(6) . . ?
C5A C4A C3A 119.0(6) . . ?
C5A C4A C7A 121.1(6) . . ?
C6A C5A C4A 121.3(6) . . ?
C5A C6A C1A 118.1(6) . . ?
C12A C11A S2A 118.1(5) . . ?
C12A C11A C16A 122.2(6) . . ?
C16A C11A S2A 119.6(5) . . ?
C11A C12A C13A 118.5(6) . . ?
C14A C13A C12A 121.0(7) . . ?
C13A C14A C15A 118.9(6) . . ?
C13A C14A C17A 120.6(7) . . ?
C15A C14A C17A 120.4(7) . . ?
C16A C15A C14A 120.6(6) . . ?
C11A C16A C15A 118.7(6) . . ?
C22A C21A S3A 118.7(4) . . ?
C22A C21A C26A 121.4(6) . . ?
C26A C21A S3A 119.6(5) . . ?
C21A C22A C27A 122.0(5) . . ?
C23A C22A C21A 117.8(5) . . ?
C23A C22A C27A 120.1(6) . . ?
C22A C23A C24A 123.0(6) . . ?
C23A C24A C30A 121.3(6) . . ?
C25A C24A C23A 118.0(6) . . ?
C25A C24A C30A 120.7(6) . . ?
C24A C25A C26A 122.7(6) . . ?
C21A C26A C33A 120.8(6) . . ?
C25A C26A C21A 117.1(6) . . ?
C25A C26A C33A 122.0(5) . . ?
C28A C27A C22A 110.1(5) . . ?
C28A C27A C29A 111.5(6) . . ?
C29A C27A C22A 112.7(5) . . ?
C31A C30A C24A 113.5(7) . . ?
C31A C30A C32A 112.7(7) . . ?
C32A C30A C24A 110.5(6) . . ?
C26A C33A C34A 109.9(6) . . ?
C26A C33A C35A 114.3(6) . . ?
C35A C33A C34A 109.7(5) . . ?
C42A C41A S4A 116.9(4) . . ?
C46A C41A S4A 119.1(4) . . ?
C46A C41A C42A 121.8(6) . . ?
C41A C42A C47A 122.0(5) . . ?
C43A C42A C41A 118.1(6) . . ?
C43A C42A C47A 119.7(5) . . ?
C42A C43A C44A 121.9(6) . . ?
C43A C44A C45A 118.1(6) . . ?
C43A C44A C50A 119.4(6) . . ?
C45A C44A C50A 122.4(6) . . ?
C46A C45A C44A 121.8(6) . . ?
C41A C46A C53A 122.5(6) . . ?
C45A C46A C41A 118.1(6) . . ?
C45A C46A C53A 119.4(6) . . ?
C42A C47A C49A 109.5(5) . . ?
C48A C47A C42A 112.0(5) . . ?
C48A C47A C49A 111.6(5) . . ?
C44A C50A C51A 114.5(6) . . ?
C52A C50A C44A 108.6(6) . . ?
C52A C50A C51A 110.8(7) . . ?
C54A C53A C46A 112.8(5) . . ?
C55A C53A C46A 110.7(6) . . ?
C55A C53A C54A 111.1(5) . . ?
C62A C61A P1A 119.6(5) . . ?
C66A C61A P1A 121.0(5) . . ?
C66A C61A C62A 119.4(6) . . ?
C63A C62A C61A 119.4(6) . . ?
C64A C63A C62A 121.0(7) . . ?
C65A C64A C63A 119.4(7) . . ?
C64A C65A C66A 121.1(7) . . ?
C65A C66A C61A 119.6(7) . . ?
C72A C71A P1A 121.2(5) . . ?
C72A C71A C76A 119.0(6) . . ?
C76A C71A P1A 119.5(4) . . ?
C71A C72A C73A 120.1(6) . . ?
C74A C73A C72A 119.9(6) . . ?
C75A C74A C73A 120.1(6) . . ?
C74A C75A C76A 120.7(7) . . ?
C75A C76A C71A 120.2(6) . . ?
C82A C81A P1A 118.9(5) . . ?
C86A C81A P1A 122.2(5) . . ?
C86A C81A C82A 118.8(6) . . ?
C83A C82A C81A 119.6(6) . . ?
C84A C83A C82A 121.2(6) . . ?
C83A C84A C85A 119.5(6) . . ?
C84A C85A C86A 120.0(6) . . ?
C85A C86A C81A 120.8(6) . . ?
C1S C2S C3S 125.0(19) . . ?
C4S C3S C2S 122.4(17) . . ?
C3S C4S C5S 120.8(15) . . ?
C4S C5S C6S 114.9(15) . . ?
O13S C12S C11S 108.3(8) . . ?
C12S O13S C14S 112.6(8) . . ?
O13S C14S C15S 110.2(8) . . ?

_olex2_date_sample_data_collection 2016-04-29
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ng8cult
_database_code_depnum_ccdc_archive 'CCDC 1857767'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H75 N4 P Ru S2'
_chemical_formula_sum            'C62 H75 N4 P Ru S2'
_chemical_formula_weight         1072.42
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_symmetry_space_group_name_H-M_alt 'P 1'
_cell_length_a                   11.1803(5)
_cell_length_b                   14.8921(6)
_cell_length_c                   17.3023(7)
_cell_angle_alpha                96.126(3)
_cell_angle_beta                 93.546(3)
_cell_angle_gamma                100.986(4)
_cell_volume                     2801.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.0680
_cell_measurement_theta_min      5.1430
_cell_oxdiff_angle_alpha         96.126(3)
_cell_oxdiff_angle_beta          93.546(3)
_cell_oxdiff_angle_gamma         100.986(4)
_cell_oxdiff_length_a            11.1803(5)
_cell_oxdiff_length_b            14.8921(6)
_cell_oxdiff_length_c            17.3023(7)
_cell_oxdiff_measurement_reflns_used 7185
_cell_oxdiff_volume              2801.9(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green

_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0944

_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15645

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_min         4.223
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   55.00  141.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5703   37.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   81.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   54.00  172.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   90.0000 118

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00  107.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00  115.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00  115.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 10 omega  -60.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5703   57.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 11 omega  -95.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5703  125.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega -107.00  -17.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5703  -57.0000   30.0000 90
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0937787000
_diffrn_orient_matrix_UB_12      -0.0349994000
_diffrn_orient_matrix_UB_13      -0.0709350000
_diffrn_orient_matrix_UB_21      0.0732101000
_diffrn_orient_matrix_UB_22      0.0698240000
_diffrn_orient_matrix_UB_23      -0.0476602000
_diffrn_orient_matrix_UB_31      0.0754246000
_diffrn_orient_matrix_UB_32      -0.0718984000
_diffrn_orient_matrix_UB_33      -0.0278038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8463
_reflns_number_total             9872
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C33(H33), C47(H47), C50(H50), C53(H53)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C23(H23), C25(H25), C43(H43), C45(H45), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.16401(2) 0.25647(2) 0.23525(2) 0.00806(8) Uani 1 1 d . . . . .
S1 S 0.32598(6) 0.35787(5) 0.29478(4) 0.00958(15) Uani 1 1 d . . . . .
S2 S 0.16812(7) 0.12446(5) 0.15947(4) 0.01372(16) Uani 1 1 d . . . . .
P1 P 0.22111(7) 0.32500(5) 0.12075(4) 0.00935(16) Uani 1 1 d . . . . .
N1 N 0.1052(2) 0.19790(17) 0.33304(15) 0.0093(5) Uani 1 1 d . . . . .
N2 N -0.0038(2) 0.21205(18) 0.35246(17) 0.0140(6) Uani 1 1 d . . . . .
N3 N -0.0552(3) 0.26123(19) 0.30974(17) 0.0156(6) Uani 1 1 d . . . . .
N4 N 0.0108(3) 0.28972(18) 0.24868(16) 0.0146(6) Uani 1 1 d . . . . .
C1 C 0.1585(3) 0.1460(2) 0.38381(19) 0.0108(6) Uani 1 1 d . . . . .
C2 C 0.2697(3) 0.1215(2) 0.3697(2) 0.0133(6) Uani 1 1 d . . . . .
H2 H 0.3109 0.1412 0.3262 0.016 Uiso 1 1 calc R . . . .
C3 C 0.3213(3) 0.0684(2) 0.4189(2) 0.0157(7) Uani 1 1 d . . . . .
H3 H 0.3972 0.0521 0.4081 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2648(3) 0.0387(2) 0.4834(2) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.1544(3) 0.0649(2) 0.4982(2) 0.0199(7) Uani 1 1 d . . . . .
H5 H 0.1147 0.0466 0.5426 0.024 Uiso 1 1 calc R . . . .
C6 C 0.1014(3) 0.1170(2) 0.4496(2) 0.0167(7) Uani 1 1 d . . . . .
H6 H 0.0257 0.1335 0.4607 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3211(4) -0.0198(3) 0.5357(2) 0.0258(8) Uani 1 1 d . . . . .
H7A H 0.3850 -0.0446 0.5094 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.2578 -0.0708 0.5472 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.3569 0.0179 0.5845 0.039 Uiso 1 1 calc GR . . . .
C11 C -0.0520(3) 0.3541(2) 0.21269(19) 0.0117(6) Uani 1 1 d . . . . .
C12 C -0.0571(3) 0.4366(2) 0.2580(2) 0.0159(7) Uani 1 1 d . . . . .
H12 H -0.0129 0.4526 0.3078 0.019 Uiso 1 1 calc R . . . .
C13 C -0.1274(3) 0.4946(2) 0.2291(2) 0.0204(7) Uani 1 1 d . . . . .
H13 H -0.1302 0.5512 0.2593 0.025 Uiso 1 1 calc R . . . .
C14 C -0.1938(3) 0.4718(3) 0.1571(2) 0.0205(7) Uani 1 1 d . . . . .
C15 C -0.1840(3) 0.3911(3) 0.1124(2) 0.0222(8) Uani 1 1 d . . . . .
H15 H -0.2255 0.3761 0.0617 0.027 Uiso 1 1 calc R . . . .
C16 C -0.1144(3) 0.3315(2) 0.1405(2) 0.0175(7) Uani 1 1 d . . . . .
H16 H -0.1102 0.2756 0.1098 0.021 Uiso 1 1 calc R . . . .
C17 C -0.2797(4) 0.5318(3) 0.1305(2) 0.0334(10) Uani 1 1 d . . . . .
H17A H -0.3557 0.5187 0.1563 0.050 Uiso 1 1 calc GR . . . .
H17B H -0.2981 0.5188 0.0738 0.050 Uiso 1 1 calc GR . . . .
H17C H -0.2409 0.5969 0.1442 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.3642(3) 0.3431(2) 0.39317(19) 0.0104(6) Uani 1 1 d . . . . .
C22 C 0.4715(3) 0.3091(2) 0.41042(19) 0.0113(6) Uani 1 1 d . . . . .
C23 C 0.5048(3) 0.3035(2) 0.48851(19) 0.0139(6) Uani 1 1 d . . . . .
H23 H 0.5766 0.2808 0.5011 0.017 Uiso 1 1 calc R . . . .
C24 C 0.4372(3) 0.3298(2) 0.5487(2) 0.0148(7) Uani 1 1 d . . . . .
C25 C 0.3328(3) 0.3647(2) 0.52915(19) 0.0136(6) Uani 1 1 d . . . . .
H25 H 0.2865 0.3841 0.5697 0.016 Uiso 1 1 calc R . . . .
C26 C 0.2948(3) 0.3720(2) 0.45292(19) 0.0112(6) Uani 1 1 d . . . . .
C27 C 0.5502(3) 0.2807(2) 0.3472(2) 0.0131(6) Uani 1 1 d . . . . .
H27 H 0.4938 0.2509 0.3006 0.016 Uiso 1 1 calc R . . . .
C28 C 0.6273(3) 0.2110(3) 0.3692(2) 0.0233(8) Uani 1 1 d . . . . .
H28A H 0.6898 0.2404 0.4112 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.6669 0.1901 0.3236 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.5744 0.1581 0.3870 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.6341(3) 0.3649(2) 0.3226(2) 0.0202(7) Uani 1 1 d . . . . .
H29A H 0.5844 0.4062 0.3026 0.030 Uiso 1 1 calc GR . . . .
H29B H 0.6834 0.3447 0.2817 0.030 Uiso 1 1 calc GR . . . .
H29C H 0.6882 0.3975 0.3677 0.030 Uiso 1 1 calc GR . . . .
C30 C 0.4757(3) 0.3186(2) 0.6322(2) 0.0188(7) Uani 1 1 d . . . . .
H30 H 0.5671 0.3300 0.6373 0.023 Uiso 1 1 calc R . . . .
C31 C 0.4313(6) 0.2198(3) 0.6469(3) 0.0523(15) Uani 1 1 d . . . . .
H31A H 0.3418 0.2065 0.6447 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.4649 0.2109 0.6985 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.4584 0.1782 0.6069 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.4383(5) 0.3867(3) 0.6927(2) 0.0393(11) Uani 1 1 d . . . . .
H32A H 0.4703 0.4496 0.6817 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.4714 0.3784 0.7447 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.3488 0.3763 0.6910 0.059 Uiso 1 1 calc GR . . . .
C33 C 0.1839(3) 0.4142(2) 0.43438(19) 0.0119(6) Uani 1 1 d . . . . .
H33 H 0.1465 0.3849 0.3815 0.014 Uiso 1 1 calc R . . . .
C34 C 0.2247(3) 0.5177(2) 0.4297(2) 0.0192(7) Uani 1 1 d . . . . .
H34A H 0.2617 0.5486 0.4808 0.029 Uiso 1 1 calc GR . . . .
H34B H 0.1537 0.5434 0.4143 0.029 Uiso 1 1 calc GR . . . .
H34C H 0.2848 0.5271 0.3909 0.029 Uiso 1 1 calc GR . . . .
C35 C 0.0858(3) 0.3964(2) 0.4912(2) 0.0187(7) Uani 1 1 d . . . . .
H35A H 0.1137 0.4344 0.5412 0.028 Uiso 1 1 calc GR . . . .
H35B H 0.0704 0.3312 0.4992 0.028 Uiso 1 1 calc GR . . . .
H35C H 0.0103 0.4122 0.4698 0.028 Uiso 1 1 calc GR . . . .
C41 C 0.1356(3) 0.0232(2) 0.20618(19) 0.0117(6) Uani 1 1 d . . . . .
C42 C 0.0172(3) -0.0111(2) 0.2270(2) 0.0174(7) Uani 1 1 d . . . . .
C43 C -0.0019(3) -0.0907(3) 0.2633(2) 0.0251(8) Uani 1 1 d . . . . .
H43 H -0.0809 -0.1132 0.2789 0.030 Uiso 1 1 calc R . . . .
C44 C 0.0904(4) -0.1388(2) 0.2775(2) 0.0244(8) Uani 1 1 d . . . . .
C45 C 0.2053(3) -0.1058(2) 0.2535(2) 0.0211(7) Uani 1 1 d . . . . .
H45 H 0.2684 -0.1393 0.2616 0.025 Uiso 1 1 calc R . . . .
C46 C 0.2312(3) -0.0253(2) 0.2180(2) 0.0137(6) Uani 1 1 d . . . . .
C47 C -0.0901(3) 0.0335(2) 0.2063(2) 0.0240(8) Uani 1 1 d . . . . .
H47 H -0.0577 0.1012 0.2079 0.029 Uiso 1 1 calc R . . . .
C48 C -0.1422(4) -0.0031(3) 0.1221(3) 0.0459(13) Uani 1 1 d . . . . .
H48A H -0.0784 0.0114 0.0864 0.069 Uiso 1 1 calc GR . . . .
H48B H -0.2109 0.0260 0.1083 0.069 Uiso 1 1 calc GR . . . .
H48C H -0.1706 -0.0700 0.1178 0.069 Uiso 1 1 calc GR . . . .
C49 C -0.1896(4) 0.0212(3) 0.2631(3) 0.0430(13) Uani 1 1 d . . . . .
H49A H -0.2305 -0.0437 0.2579 0.065 Uiso 1 1 calc GR . . . .
H49B H -0.2495 0.0590 0.2512 0.065 Uiso 1 1 calc GR . . . .
H49C H -0.1526 0.0404 0.3166 0.065 Uiso 1 1 calc GR . . . .
C50 C 0.0691(5) -0.2263(3) 0.3181(3) 0.0355(10) Uani 1 1 d . . . . .
H50 H 0.0951 -0.2758 0.2832 0.043 Uiso 1 1 calc R . . . .
C51 C -0.0639(5) -0.2607(3) 0.3315(3) 0.0437(12) Uani 1 1 d . . . . .
H51A H -0.0916 -0.2147 0.3671 0.066 Uiso 1 1 calc GR . . . .
H51B H -0.0720 -0.3187 0.3544 0.066 Uiso 1 1 calc GR . . . .
H51C H -0.1138 -0.2708 0.2816 0.066 Uiso 1 1 calc GR . . . .
C52 C 0.1506(5) -0.2112(3) 0.3942(3) 0.0497(13) Uani 1 1 d . . . . .
H52A H 0.2363 -0.1928 0.3835 0.074 Uiso 1 1 calc GR . . . .
H52B H 0.1399 -0.2685 0.4184 0.074 Uiso 1 1 calc GR . . . .
H52C H 0.1280 -0.1626 0.4298 0.074 Uiso 1 1 calc GR . . . .
C53 C 0.3568(3) 0.0060(2) 0.1896(2) 0.0196(7) Uani 1 1 d . . . . .
H53 H 0.3774 0.0748 0.2000 0.023 Uiso 1 1 calc R . . . .
C54 C 0.3512(4) -0.0199(3) 0.1014(2) 0.0297(9) Uani 1 1 d . . . . .
H54A H 0.3295 -0.0870 0.0891 0.045 Uiso 1 1 calc GR . . . .
H54B H 0.4312 0.0028 0.0828 0.045 Uiso 1 1 calc GR . . . .
H54C H 0.2894 0.0081 0.0756 0.045 Uiso 1 1 calc GR . . . .
C55 C 0.4589(4) -0.0305(3) 0.2305(3) 0.0380(11) Uani 1 1 d . . . . .
H55A H 0.4535 -0.0216 0.2870 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.5382 0.0030 0.2180 0.057 Uiso 1 1 calc GR . . . .
H55C H 0.4508 -0.0963 0.2129 0.057 Uiso 1 1 calc GR . . . .
C61 C 0.2802(3) 0.4495(2) 0.13169(19) 0.0113(6) Uani 1 1 d . . . . .
C62 C 0.3664(3) 0.4892(2) 0.0837(2) 0.0162(7) Uani 1 1 d . . . . .
H62 H 0.4009 0.4509 0.0476 0.019 Uiso 1 1 calc R . . . .
C63 C 0.4018(3) 0.5844(2) 0.0886(2) 0.0183(7) Uani 1 1 d . . . . .
H63 H 0.4591 0.6109 0.0550 0.022 Uiso 1 1 calc R . . . .
C64 C 0.3538(3) 0.6407(2) 0.1420(2) 0.0195(7) Uani 1 1 d . . . . .
H64 H 0.3783 0.7058 0.1452 0.023 Uiso 1 1 calc R . . . .
C65 C 0.2702(3) 0.6022(2) 0.1908(2) 0.0176(7) Uani 1 1 d . . . . .
H65 H 0.2372 0.6410 0.2274 0.021 Uiso 1 1 calc R . . . .
C66 C 0.2341(3) 0.5071(2) 0.1867(2) 0.0150(6) Uani 1 1 d . . . . .
H66 H 0.1782 0.4811 0.2213 0.018 Uiso 1 1 calc R . . . .
C71 C 0.1074(3) 0.3085(2) 0.03749(19) 0.0132(6) Uani 1 1 d . . . . .
C72 C 0.0755(3) 0.3830(2) 0.0024(2) 0.0172(7) Uani 1 1 d . . . . .
H72 H 0.1145 0.4443 0.0219 0.021 Uiso 1 1 calc R . . . .
C73 C -0.0118(3) 0.3674(2) -0.0600(2) 0.0197(7) Uani 1 1 d . . . . .
H73 H -0.0328 0.4182 -0.0828 0.024 Uiso 1 1 calc R . . . .
C74 C -0.0694(3) 0.2784(3) -0.0898(2) 0.0215(7) Uani 1 1 d . . . . .
H74 H -0.1294 0.2682 -0.1328 0.026 Uiso 1 1 calc R . . . .
C75 C -0.0388(3) 0.2041(3) -0.0563(2) 0.0218(8) Uani 1 1 d . . . . .
H75 H -0.0771 0.1429 -0.0768 0.026 Uiso 1 1 calc R . . . .
C76 C 0.0475(3) 0.2196(2) 0.0069(2) 0.0169(7) Uani 1 1 d . . . . .
H76 H 0.0666 0.1685 0.0301 0.020 Uiso 1 1 calc R . . . .
C81 C 0.3475(3) 0.2783(2) 0.0791(2) 0.0153(7) Uani 1 1 d . . . . .
C82 C 0.3410(4) 0.2365(3) 0.0022(2) 0.0250(8) Uani 1 1 d . . . . .
H82 H 0.2716 0.2355 -0.0327 0.030 Uiso 1 1 calc R . . . .
C83 C 0.4371(4) 0.1961(3) -0.0229(3) 0.0329(10) Uani 1 1 d . . . . .
H83 H 0.4321 0.1669 -0.0749 0.039 Uiso 1 1 calc R . . . .
C84 C 0.5384(4) 0.1981(3) 0.0266(3) 0.0318(10) Uani 1 1 d . . . . .
H84 H 0.6026 0.1697 0.0091 0.038 Uiso 1 1 calc R . . . .
C85 C 0.5470(4) 0.2415(3) 0.1021(2) 0.0270(9) Uani 1 1 d . . . . .
H85 H 0.6176 0.2439 0.1364 0.032 Uiso 1 1 calc R . . . .
C86 C 0.4517(3) 0.2813(3) 0.1273(2) 0.0225(8) Uani 1 1 d . . . . .
H86 H 0.4582 0.3114 0.1791 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2395(7) . ?
Ru1 S2 2.2534(8) . ?
Ru1 P1 2.3903(8) . ?
Ru1 N1 2.071(3) . ?
Ru1 N4 1.892(3) . ?
S1 C21 1.776(3) . ?
S2 C41 1.774(3) . ?
P1 C61 1.831(3) . ?
P1 C71 1.825(3) . ?
P1 C81 1.842(3) . ?
N1 N2 1.333(4) . ?
N1 C1 1.407(4) . ?
N2 N3 1.279(4) . ?
N3 N4 1.383(4) . ?
N4 C11 1.460(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.394(5) . ?
C4 C7 1.511(5) . ?
C5 C6 1.384(5) . ?
C11 C12 1.397(5) . ?
C11 C16 1.368(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.385(5) . ?
C14 C17 1.514(5) . ?
C15 C16 1.392(5) . ?
C21 C22 1.416(4) . ?
C21 C26 1.409(4) . ?
C22 C23 1.395(5) . ?
C22 C27 1.520(4) . ?
C23 C24 1.390(5) . ?
C24 C25 1.403(5) . ?
C24 C30 1.516(4) . ?
C25 C26 1.382(5) . ?
C26 C33 1.525(4) . ?
C27 C28 1.532(4) . ?
C27 C29 1.533(5) . ?
C30 C31 1.513(5) . ?
C30 C32 1.514(5) . ?
C33 C34 1.534(4) . ?
C33 C35 1.522(4) . ?
C41 C42 1.408(5) . ?
C41 C46 1.415(4) . ?
C42 C43 1.387(5) . ?
C42 C47 1.521(5) . ?
C43 C44 1.387(6) . ?
C44 C45 1.390(5) . ?
C44 C50 1.532(5) . ?
C45 C46 1.395(5) . ?
C46 C53 1.522(5) . ?
C47 C48 1.537(6) . ?
C47 C49 1.528(6) . ?
C50 C51 1.517(7) . ?
C50 C52 1.526(7) . ?
C53 C54 1.529(5) . ?
C53 C55 1.523(5) . ?
C61 C62 1.397(5) . ?
C61 C66 1.401(4) . ?
C62 C63 1.389(5) . ?
C63 C64 1.383(5) . ?
C64 C65 1.383(5) . ?
C65 C66 1.389(5) . ?
C71 C72 1.412(5) . ?
C71 C76 1.396(5) . ?
C72 C73 1.379(5) . ?
C73 C74 1.388(5) . ?
C74 C75 1.390(5) . ?
C75 C76 1.383(5) . ?
C81 C82 1.398(5) . ?
C81 C86 1.382(5) . ?
C82 C83 1.398(5) . ?
C83 C84 1.372(7) . ?
C84 C85 1.384(6) . ?
C85 C86 1.385(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 S2 126.46(3) . . ?
S1 Ru1 P1 84.55(3) . . ?
S2 Ru1 P1 83.23(3) . . ?
N1 Ru1 S1 97.41(7) . . ?
N1 Ru1 S2 97.36(7) . . ?
N1 Ru1 P1 177.00(7) . . ?
N4 Ru1 S1 115.15(8) . . ?
N4 Ru1 S2 118.35(8) . . ?
N4 Ru1 P1 101.68(9) . . ?
N4 Ru1 N1 75.45(11) . . ?
C21 S1 Ru1 114.98(10) . . ?
C41 S2 Ru1 115.06(11) . . ?
C61 P1 Ru1 117.62(11) . . ?
C61 P1 C81 102.60(15) . . ?
C71 P1 Ru1 118.40(11) . . ?
C71 P1 C61 102.52(15) . . ?
C71 P1 C81 102.80(15) . . ?
C81 P1 Ru1 110.80(11) . . ?
N2 N1 Ru1 114.5(2) . . ?
N2 N1 C1 113.1(3) . . ?
C1 N1 Ru1 132.4(2) . . ?
N3 N2 N1 116.0(3) . . ?
N2 N3 N4 114.1(3) . . ?
N3 N4 Ru1 120.0(2) . . ?
N3 N4 C11 106.9(3) . . ?
C11 N4 Ru1 132.5(2) . . ?
C2 C1 N1 120.3(3) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 N1 121.5(3) . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C7 121.1(3) . . ?
C5 C4 C7 121.2(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C1 120.6(3) . . ?
C12 C11 N4 117.4(3) . . ?
C16 C11 N4 121.8(3) . . ?
C16 C11 C12 120.6(3) . . ?
C13 C12 C11 118.9(3) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C17 120.2(3) . . ?
C15 C14 C17 121.3(4) . . ?
C14 C15 C16 121.1(3) . . ?
C11 C16 C15 119.6(3) . . ?
C22 C21 S1 118.2(2) . . ?
C26 C21 S1 120.4(2) . . ?
C26 C21 C22 121.2(3) . . ?
C21 C22 C27 122.1(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C27 120.2(3) . . ?
C24 C23 C22 122.6(3) . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 C30 120.0(3) . . ?
C25 C24 C30 122.1(3) . . ?
C26 C25 C24 122.3(3) . . ?
C21 C26 C33 120.9(3) . . ?
C25 C26 C21 118.4(3) . . ?
C25 C26 C33 120.7(3) . . ?
C22 C27 C28 114.3(3) . . ?
C22 C27 C29 111.2(3) . . ?
C28 C27 C29 109.2(3) . . ?
C31 C30 C24 109.7(3) . . ?
C31 C30 C32 112.2(4) . . ?
C32 C30 C24 114.1(3) . . ?
C26 C33 C34 110.0(3) . . ?
C35 C33 C26 113.5(3) . . ?
C35 C33 C34 111.1(3) . . ?
C42 C41 S2 121.5(2) . . ?
C42 C41 C46 120.7(3) . . ?
C46 C41 S2 117.7(2) . . ?
C41 C42 C47 121.6(3) . . ?
C43 C42 C41 118.5(3) . . ?
C43 C42 C47 119.8(3) . . ?
C44 C43 C42 122.3(3) . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 C50 122.1(4) . . ?
C45 C44 C50 119.6(4) . . ?
C44 C45 C46 122.3(3) . . ?
C41 C46 C53 121.6(3) . . ?
C45 C46 C41 117.9(3) . . ?
C45 C46 C53 120.5(3) . . ?
C42 C47 C48 109.2(3) . . ?
C42 C47 C49 113.6(4) . . ?
C49 C47 C48 111.3(4) . . ?
C51 C50 C44 113.6(4) . . ?
C51 C50 C52 111.2(4) . . ?
C52 C50 C44 110.0(4) . . ?
C46 C53 C54 109.6(3) . . ?
C46 C53 C55 114.4(3) . . ?
C55 C53 C54 110.5(3) . . ?
C62 C61 P1 121.4(2) . . ?
C62 C61 C66 118.9(3) . . ?
C66 C61 P1 119.6(3) . . ?
C63 C62 C61 120.3(3) . . ?
C64 C63 C62 120.3(3) . . ?
C65 C64 C63 119.9(3) . . ?
C64 C65 C66 120.5(3) . . ?
C65 C66 C61 120.0(3) . . ?
C72 C71 P1 122.4(3) . . ?
C76 C71 P1 119.8(3) . . ?
C76 C71 C72 117.7(3) . . ?
C73 C72 C71 120.6(3) . . ?
C72 C73 C74 120.7(3) . . ?
C73 C74 C75 119.6(3) . . ?
C76 C75 C74 119.8(3) . . ?
C75 C76 C71 121.6(3) . . ?
C82 C81 P1 123.3(3) . . ?
C86 C81 P1 118.2(3) . . ?
C86 C81 C82 118.5(3) . . ?
C83 C82 C81 119.6(4) . . ?
C84 C83 C82 120.7(4) . . ?
C83 C84 C85 120.0(3) . . ?
C84 C85 C86 119.4(4) . . ?
C81 C86 C85 121.7(4) . . ?

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
Ru1 S1 C21 C22 108.6(2) . . . . ?
Ru1 S1 C21 C26 -76.6(3) . . . . ?
Ru1 S2 C41 C42 70.3(3) . . . . ?
Ru1 S2 C41 C46 -113.1(2) . . . . ?
Ru1 P1 C61 C62 148.9(2) . . . . ?
Ru1 P1 C61 C66 -34.2(3) . . . . ?
Ru1 P1 C71 C72 125.7(2) . . . . ?
Ru1 P1 C71 C76 -53.6(3) . . . . ?
Ru1 P1 C81 C82 123.7(3) . . . . ?
Ru1 P1 C81 C86 -53.4(3) . . . . ?
Ru1 N1 N2 N3 -1.7(3) . . . . ?
Ru1 N1 C1 C2 -3.3(4) . . . . ?
Ru1 N1 C1 C6 177.0(2) . . . . ?
Ru1 N4 C11 C12 -106.2(3) . . . . ?
Ru1 N4 C11 C16 80.2(4) . . . . ?
S1 Ru1 N4 N3 -91.6(2) . . . . ?
S1 Ru1 N4 C11 78.0(3) . . . . ?
S1 C21 C22 C23 175.9(2) . . . . ?
S1 C21 C22 C27 -3.1(4) . . . . ?
S1 C21 C26 C25 -175.8(2) . . . . ?
S1 C21 C26 C33 1.5(4) . . . . ?
S2 Ru1 N4 N3 90.4(2) . . . . ?
S2 Ru1 N4 C11 -100.0(3) . . . . ?
S2 C41 C42 C43 179.9(3) . . . . ?
S2 C41 C42 C47 3.7(5) . . . . ?
S2 C41 C46 C45 -178.9(3) . . . . ?
S2 C41 C46 C53 -2.0(4) . . . . ?
P1 Ru1 N4 N3 179.0(2) . . . . ?
P1 Ru1 N4 C11 -11.4(3) . . . . ?
P1 C61 C62 C63 174.3(3) . . . . ?
P1 C61 C66 C65 -174.3(3) . . . . ?
P1 C71 C72 C73 -179.4(3) . . . . ?
P1 C71 C76 C75 -179.7(3) . . . . ?
P1 C81 C82 C83 -174.8(3) . . . . ?
P1 C81 C86 C85 175.1(3) . . . . ?
N1 Ru1 N4 N3 -0.1(2) . . . . ?
N1 Ru1 N4 C11 169.4(3) . . . . ?
N1 N2 N3 N4 1.6(4) . . . . ?
N1 C1 C2 C3 -178.6(3) . . . . ?
N1 C1 C6 C5 179.1(3) . . . . ?
N2 N1 C1 C2 177.1(3) . . . . ?
N2 N1 C1 C6 -2.7(4) . . . . ?
N2 N3 N4 Ru1 -0.7(4) . . . . ?
N2 N3 N4 C11 -172.7(3) . . . . ?
N3 N4 C11 C12 64.4(4) . . . . ?
N3 N4 C11 C16 -109.2(3) . . . . ?
N4 C11 C12 C13 -172.8(3) . . . . ?
N4 C11 C16 C15 172.9(3) . . . . ?
C1 N1 N2 N3 178.0(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C7 179.2(3) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
C7 C4 C5 C6 -178.7(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
C12 C13 C14 C15 -3.0(5) . . . . ?
C12 C13 C14 C17 173.9(4) . . . . ?
C13 C14 C15 C16 3.4(6) . . . . ?
C14 C15 C16 C11 -1.7(6) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C17 C14 C15 C16 -173.5(4) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C21 C22 C27 C28 -155.9(3) . . . . ?
C21 C22 C27 C29 80.0(4) . . . . ?
C21 C26 C33 C34 -84.6(4) . . . . ?
C21 C26 C33 C35 150.2(3) . . . . ?
C22 C21 C26 C25 -1.2(5) . . . . ?
C22 C21 C26 C33 176.1(3) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C22 C23 C24 C30 177.7(3) . . . . ?
C23 C22 C27 C28 25.1(4) . . . . ?
C23 C22 C27 C29 -99.0(4) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C23 C24 C30 C31 -81.0(5) . . . . ?
C23 C24 C30 C32 152.2(4) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C24 C25 C26 C33 -177.4(3) . . . . ?
C25 C24 C30 C31 97.8(4) . . . . ?
C25 C24 C30 C32 -29.0(5) . . . . ?
C25 C26 C33 C34 92.6(4) . . . . ?
C25 C26 C33 C35 -32.5(4) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
C26 C21 C22 C27 -177.8(3) . . . . ?
C27 C22 C23 C24 179.1(3) . . . . ?
C30 C24 C25 C26 -177.6(3) . . . . ?
C41 C42 C43 C44 -1.9(6) . . . . ?
C41 C42 C47 C48 83.2(4) . . . . ?
C41 C42 C47 C49 -151.9(3) . . . . ?
C41 C46 C53 C54 -76.0(4) . . . . ?
C41 C46 C53 C55 159.3(3) . . . . ?
C42 C41 C46 C45 -2.3(5) . . . . ?
C42 C41 C46 C53 174.6(3) . . . . ?
C42 C43 C44 C45 -0.7(6) . . . . ?
C42 C43 C44 C50 179.6(4) . . . . ?
C43 C42 C47 C48 -93.0(5) . . . . ?
C43 C42 C47 C49 32.0(5) . . . . ?
C43 C44 C45 C46 1.9(6) . . . . ?
C43 C44 C50 C51 7.1(6) . . . . ?
C43 C44 C50 C52 -118.2(5) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C44 C45 C46 C53 -177.4(3) . . . . ?
C45 C44 C50 C51 -172.6(4) . . . . ?
C45 C44 C50 C52 62.0(5) . . . . ?
C45 C46 C53 C54 100.8(4) . . . . ?
C45 C46 C53 C55 -23.8(5) . . . . ?
C46 C41 C42 C43 3.4(5) . . . . ?
C46 C41 C42 C47 -172.8(3) . . . . ?
C47 C42 C43 C44 174.3(4) . . . . ?
C50 C44 C45 C46 -178.4(4) . . . . ?
C61 P1 C71 C72 -5.6(3) . . . . ?
C61 P1 C71 C76 175.1(3) . . . . ?
C61 P1 C81 C82 -109.9(3) . . . . ?
C61 P1 C81 C86 72.9(3) . . . . ?
C61 C62 C63 C64 1.3(5) . . . . ?
C62 C61 C66 C65 2.7(5) . . . . ?
C62 C63 C64 C65 -0.1(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C64 C65 C66 C61 -1.6(5) . . . . ?
C66 C61 C62 C63 -2.6(5) . . . . ?
C71 P1 C61 C62 -79.4(3) . . . . ?
C71 P1 C61 C66 97.6(3) . . . . ?
C71 P1 C81 C82 -3.8(3) . . . . ?
C71 P1 C81 C86 179.1(3) . . . . ?
C71 C72 C73 C74 -0.4(5) . . . . ?
C72 C71 C76 C75 1.0(5) . . . . ?
C72 C73 C74 C75 0.1(6) . . . . ?
C73 C74 C75 C76 0.8(5) . . . . ?
C74 C75 C76 C71 -1.4(6) . . . . ?
C76 C71 C72 C73 -0.1(5) . . . . ?
C81 P1 C61 C62 27.0(3) . . . . ?
C81 P1 C61 C66 -156.0(3) . . . . ?
C81 P1 C71 C72 -111.9(3) . . . . ?
C81 P1 C71 C76 68.9(3) . . . . ?
C81 C82 C83 C84 -0.9(6) . . . . ?
C82 C81 C86 C85 -2.2(6) . . . . ?
C82 C83 C84 C85 -0.8(7) . . . . ?
C83 C84 C85 C86 1.1(6) . . . . ?
C84 C85 C86 C81 0.4(6) . . . . ?
C86 C81 C82 C83 2.4(6) . . . . ?

_olex2_date_sample_data_collection 2016-01-22
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ng73cult
_database_code_depnum_ccdc_archive 'CCDC 1861687'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C44 H47 N O2 P Ru S Se2, 1.5(C H2 Cl2), C F3 O3 S, 0.25(H2 O)'
_chemical_formula_sum            'C46.50 H50.50 Cl3 F3 N O5.25 P Ru S2 Se2'
_chemical_formula_weight         1224.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4019(5)
_cell_length_b                   20.0163(8)
_cell_length_c                   20.6971(8)
_cell_angle_alpha                76.926(3)
_cell_angle_beta                 88.118(3)
_cell_angle_gamma                89.849(3)
_cell_volume                     5001.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3810
_cell_measurement_theta_min      4.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2462
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28086
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 129.00   1.00    7.00    --  110.57 -45.00   0.00   93
  2  ω    -67.00  33.00   1.00    4.00    --  -40.57  57.00 150.00  100
  3  ω    -70.00  33.00   1.00    4.00    --  -40.57  57.00  30.00  103
  4  ω    -73.00  38.00   1.00    4.00    --  -40.57  77.00-120.00  111
  5  ω     69.00 115.00   1.00    7.00    --  110.57-111.00 -60.00   46
  6  ω     52.00 108.00   1.00    7.00    --  110.57 -94.00  30.00   56
  7  ω     56.00 108.00   1.00    7.00    --  110.57 -94.00 120.00   52
  8  ω     34.00 167.00   1.00    7.00    --  110.57 -15.00 150.00  133
  9  ω     82.00 178.00   1.00    7.00    --  110.57  61.00 150.00   96
 10  ω    100.00 178.00   1.00    7.00    --  110.57 111.00 -30.00   78
 11  ω     36.00 122.00   1.00    7.00    --  110.57 -61.00-120.00   86
 12  ω     34.00  59.00   1.00    7.00    --  110.57-111.00 -60.00   25
 13  ω     26.00  51.00   1.00    7.00    --  110.57 -94.00 120.00   25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0827452000
_diffrn_orient_matrix_UB_12      -0.0086819000
_diffrn_orient_matrix_UB_13      0.0584987000
_diffrn_orient_matrix_UB_21      0.0235778000
_diffrn_orient_matrix_UB_22      0.0737966000
_diffrn_orient_matrix_UB_23      0.0061457000
_diffrn_orient_matrix_UB_31      -0.0896939000
_diffrn_orient_matrix_UB_32      0.0268691000
_diffrn_orient_matrix_UB_33      -0.0488436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12272
_reflns_number_total             17772
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         17772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B,H10C} of C10, All C(H,H) groups
 At 1.5 times of:
  {H19D,H19E,H19F} of C19A, {H18D,H18E,H18F} of C18A, {H7AA,H7AB,H7AC} of C7A,
   {H10D,H10E,H10F} of C10A, {H17D,H17E,H17F} of C17A, {H18A,H18B,H18C} of C18,
  {H28A,H28B,H28C} of C28, {H29A,H29B,H29C} of C29, {H17A,H17B,H17C} of C17,
  {H27A,H27B,H27C} of C27, {H19A,H19B,H19C} of C19, {H7A,H7B,H7C} of C7, {H29D,
  H29E,H29F} of C29A, {H28D,H28E,H28F} of C28A, {H27D,H27E,H27F} of C27A
2. Others
 Fixed Sof: O1W(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C15(H15), C23(H23), C25(H25),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C13A(H13A), C15A(H15A), C23A(H23A),
 C25A(H25A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C52A(H52A),
 C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C7A(H7AA,H7AB,H7AC), C10A(H10D,H10E,H10F), C17A(H17D,H17E,H17F),
 C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F), C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.72126(3) 0.28082(2) 0.98972(2) 0.01477(8) Uani 1 1 d . . . . .
Se1 Se 0.57275(4) 0.34640(2) 1.00660(3) 0.01740(11) Uani 1 1 d . . . . .
Se2 Se 0.71531(4) 0.23500(3) 0.89652(3) 0.02022(12) Uani 1 1 d . . . . .
S1 S 0.92549(9) 0.33420(6) 0.99811(6) 0.0176(2) Uani 1 1 d . . . . .
P1 P 0.62880(10) 0.18656(6) 1.04758(6) 0.0178(2) Uani 1 1 d . . . . .
O1 O 0.8470(3) 0.36612(17) 0.94844(16) 0.0182(7) Uani 1 1 d . . . . .
O2 O 1.0258(3) 0.3107(2) 0.97585(19) 0.0261(8) Uani 1 1 d . . . . .
N1 N 0.8515(3) 0.2712(2) 1.0413(2) 0.0191(9) Uani 1 1 d . . . . .
C1 C 0.9549(4) 0.3905(3) 1.0483(2) 0.0181(10) Uani 1 1 d . . . . .
C2 C 1.0409(4) 0.3748(3) 1.0920(2) 0.0205(10) Uani 1 1 d . . . . .
H2 H 1.0836 0.3352 1.0928 0.025 Uiso 1 1 calc R . . . .
C3 C 1.0618(4) 0.4175(3) 1.1335(3) 0.0252(11) Uani 1 1 d . . . . .
H3 H 1.1188 0.4066 1.1636 0.030 Uiso 1 1 calc R . . . .
C4 C 1.0013(4) 0.4765(3) 1.1324(3) 0.0214(11) Uani 1 1 d . . . . .
C5 C 0.9176(4) 0.4918(3) 1.0884(3) 0.0235(11) Uani 1 1 d . . . . .
H5 H 0.8764 0.5322 1.0869 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8933(4) 0.4488(3) 1.0468(3) 0.0210(10) Uani 1 1 d . . . . .
H6 H 0.8350 0.4591 1.0175 0.025 Uiso 1 1 calc R . . . .
C7 C 1.0247(5) 0.5223(3) 1.1792(3) 0.0308(13) Uani 1 1 d . . . . .
H7A H 1.0826 0.5546 1.1599 0.046 Uiso 1 1 calc GR . . . .
H7B H 1.0471 0.4941 1.2218 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.9595 0.5478 1.1864 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.9017(4) 0.2235(3) 1.0955(3) 0.0245(11) Uani 1 1 d . . . . .
H10A H 0.9644 0.2023 1.0783 0.029 Uiso 1 1 calc GR . . . .
H10B H 0.8496 0.1878 1.1164 0.029 Uiso 1 1 calc GR . . . .
H10C H 0.9250 0.2482 1.1285 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.6216(4) 0.4391(2) 0.9985(2) 0.0162(10) Uani 1 1 d . . . . .
C12 C 0.6205(4) 0.4625(3) 1.0576(3) 0.0196(10) Uani 1 1 d . . . . .
C13 C 0.6476(4) 0.5306(3) 1.0537(3) 0.0215(11) Uani 1 1 d . . . . .
H13 H 0.6468 0.5472 1.0933 0.026 Uiso 1 1 calc R . . . .
C14 C 0.6758(4) 0.5754(3) 0.9937(3) 0.0224(11) Uani 1 1 d . . . . .
C15 C 0.6744(4) 0.5507(2) 0.9366(3) 0.0185(10) Uani 1 1 d . . . . .
H15 H 0.6935 0.5810 0.8955 0.022 Uiso 1 1 calc R . . . .
C16 C 0.6465(4) 0.4836(3) 0.9367(3) 0.0205(10) Uani 1 1 d . . . . .
C17 C 0.5952(4) 0.4168(3) 1.1244(3) 0.0247(11) Uani 1 1 d . . . . .
H17A H 0.5250 0.3946 1.1239 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5931 0.4442 1.1581 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.6511 0.3816 1.1349 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.7088(4) 0.6484(3) 0.9912(3) 0.0251(11) Uani 1 1 d . . . . .
H18A H 0.6630 0.6670 1.0223 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.7007 0.6761 0.9461 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.7844 0.6495 1.0035 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.6439(4) 0.4609(3) 0.8726(3) 0.0255(11) Uani 1 1 d . . . . .
H19A H 0.6907 0.4209 0.8750 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.6695 0.4983 0.8362 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.5698 0.4485 0.8648 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.7526(4) 0.3043(3) 0.8183(3) 0.0244(11) Uani 1 1 d . . . . .
C22 C 0.6680(4) 0.3402(3) 0.7818(3) 0.0245(11) Uani 1 1 d . . . . .
C23 C 0.6961(5) 0.3875(3) 0.7237(3) 0.0316(13) Uani 1 1 d . . . . .
H23 H 0.6406 0.4129 0.6986 0.038 Uiso 1 1 calc R . . . .
C24 C 0.8014(6) 0.3991(3) 0.7011(3) 0.0375(15) Uani 1 1 d . . . . .
C25 C 0.8818(5) 0.3610(3) 0.7369(3) 0.0366(15) Uani 1 1 d . . . . .
H25 H 0.9545 0.3682 0.7210 0.044 Uiso 1 1 calc R . . . .
C26 C 0.8593(5) 0.3128(3) 0.7953(3) 0.0293(12) Uani 1 1 d . . . . .
C27 C 0.5513(4) 0.3282(3) 0.8035(3) 0.0283(12) Uani 1 1 d . . . . .
H27A H 0.5299 0.2818 0.8007 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.5065 0.3619 0.7746 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.5414 0.3329 0.8494 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.8298(7) 0.4528(4) 0.6384(3) 0.054(2) Uani 1 1 d . . . . .
H28A H 0.8318 0.4982 0.6488 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.7753 0.4523 0.6053 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.9007 0.4426 0.6207 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.9499(5) 0.2716(4) 0.8317(3) 0.0399(15) Uani 1 1 d . . . . .
H29A H 0.9581 0.2840 0.8745 0.060 Uiso 1 1 calc GR . . . .
H29B H 1.0171 0.2816 0.8051 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.9331 0.2226 0.8392 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.6414(4) 0.1747(3) 1.1362(3) 0.0204(10) Uani 1 1 d . . . . .
C32 C 0.6051(4) 0.2266(3) 1.1677(3) 0.0246(11) Uani 1 1 d . . . . .
H32 H 0.5738 0.2672 1.1425 0.030 Uiso 1 1 calc R . . . .
C33 C 0.6151(4) 0.2181(3) 1.2352(3) 0.0275(12) Uani 1 1 d . . . . .
H33 H 0.5899 0.2529 1.2564 0.033 Uiso 1 1 calc R . . . .
C34 C 0.6619(4) 0.1589(3) 1.2728(3) 0.0255(12) Uani 1 1 d . . . . .
H34 H 0.6701 0.1542 1.3191 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6961(4) 0.1074(3) 1.2430(3) 0.0255(11) Uani 1 1 d . . . . .
H35 H 0.7271 0.0670 1.2687 0.031 Uiso 1 1 calc R . . . .
C36 C 0.6852(4) 0.1145(3) 1.1749(3) 0.0250(11) Uani 1 1 d . . . . .
H36 H 0.7075 0.0784 1.1545 0.030 Uiso 1 1 calc R . . . .
C41 C 0.6798(4) 0.1069(2) 1.0314(2) 0.0195(10) Uani 1 1 d . . . . .
C42 C 0.7883(4) 0.1012(3) 1.0162(3) 0.0265(12) Uani 1 1 d . . . . .
H42 H 0.8335 0.1406 1.0083 0.032 Uiso 1 1 calc R . . . .
C43 C 0.8318(5) 0.0376(3) 1.0124(3) 0.0312(13) Uani 1 1 d . . . . .
H43 H 0.9065 0.0336 1.0024 0.037 Uiso 1 1 calc R . . . .
C44 C 0.7644(5) -0.0199(3) 1.0236(3) 0.0313(13) Uani 1 1 d . . . . .
H44 H 0.7937 -0.0634 1.0220 0.038 Uiso 1 1 calc R . . . .
C45 C 0.6556(4) -0.0140(3) 1.0370(3) 0.0283(12) Uani 1 1 d . . . . .
H45 H 0.6100 -0.0532 1.0431 0.034 Uiso 1 1 calc R . . . .
C46 C 0.6124(4) 0.0487(3) 1.0417(3) 0.0239(11) Uani 1 1 d . . . . .
H46 H 0.5377 0.0524 1.0519 0.029 Uiso 1 1 calc R . . . .
C51 C 0.4838(4) 0.1855(2) 1.0352(3) 0.0229(11) Uani 1 1 d . . . . .
C52 C 0.4095(4) 0.1723(3) 1.0891(3) 0.0299(12) Uani 1 1 d . . . . .
H52 H 0.4339 0.1645 1.1332 0.036 Uiso 1 1 calc R . . . .
C53 C 0.2993(5) 0.1705(3) 1.0776(3) 0.0389(15) Uani 1 1 d . . . . .
H53 H 0.2488 0.1614 1.1141 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2635(4) 0.1818(3) 1.0141(3) 0.0354(15) Uani 1 1 d . . . . .
H54 H 0.1882 0.1819 1.0069 0.042 Uiso 1 1 calc R . . . .
C55 C 0.3352(4) 0.1929(3) 0.9611(3) 0.0326(13) Uani 1 1 d . . . . .
H55 H 0.3099 0.1989 0.9174 0.039 Uiso 1 1 calc R . . . .
C56 C 0.4453(4) 0.1955(3) 0.9715(3) 0.0274(12) Uani 1 1 d . . . . .
H56 H 0.4948 0.2042 0.9345 0.033 Uiso 1 1 calc R . . . .
Ru1A Ru 0.76697(3) 0.22572(2) 0.51080(2) 0.01481(8) Uani 1 1 d . . . . .
Se1A Se 0.76279(4) 0.27747(3) 0.60058(3) 0.01999(11) Uani 1 1 d . . . . .
Se2A Se 0.91665(4) 0.15708(3) 0.50262(3) 0.01851(11) Uani 1 1 d . . . . .
S1A S 0.56593(9) 0.17151(6) 0.49734(6) 0.0183(2) Uani 1 1 d . . . . .
P37 P 0.86449(10) 0.31720(6) 0.45135(6) 0.0168(2) Uani 1 1 d . . . . .
O1A O 0.6405(3) 0.14211(18) 0.55040(17) 0.0207(7) Uani 1 1 d . . . . .
O2A O 0.4631(3) 0.1957(2) 0.51553(18) 0.0256(8) Uani 1 1 d . . . . .
N1A N 0.6428(3) 0.2332(2) 0.4554(2) 0.0215(9) Uani 1 1 d . . . . .
C1A C 0.5436(4) 0.1126(2) 0.4481(2) 0.0176(10) Uani 1 1 d . . . . .
C2A C 0.4652(4) 0.1284(3) 0.4003(3) 0.0226(11) Uani 1 1 d . . . . .
H2A H 0.4247 0.1695 0.3952 0.027 Uiso 1 1 calc R . . . .
C3A C 0.4478(4) 0.0827(3) 0.3603(3) 0.0231(11) Uani 1 1 d . . . . .
H3A H 0.3942 0.0929 0.3277 0.028 Uiso 1 1 calc R . . . .
C4A C 0.5064(4) 0.0224(3) 0.3666(3) 0.0228(11) Uani 1 1 d . . . . .
C5A C 0.5844(4) 0.0085(3) 0.4149(3) 0.0233(11) Uani 1 1 d . . . . .
H5A H 0.6245 -0.0328 0.4202 0.028 Uiso 1 1 calc R . . . .
C6A C 0.6053(4) 0.0529(3) 0.4554(2) 0.0206(10) Uani 1 1 d . . . . .
H6A H 0.6600 0.0432 0.4873 0.025 Uiso 1 1 calc R . . . .
C7A C 0.4872(5) -0.0254(3) 0.3219(3) 0.0299(12) Uani 1 1 d . . . . .
H7AA H 0.4146 -0.0180 0.3044 0.045 Uiso 1 1 calc GR . . . .
H7AB H 0.4938 -0.0729 0.3471 0.045 Uiso 1 1 calc GR . . . .
H7AC H 0.5407 -0.0165 0.2850 0.045 Uiso 1 1 calc GR . . . .
C10A C 0.5991(4) 0.2788(3) 0.3968(3) 0.0258(12) Uani 1 1 d . . . . .
H10D H 0.6258 0.3256 0.3934 0.039 Uiso 1 1 calc GR . . . .
H10E H 0.5201 0.2784 0.4009 0.039 Uiso 1 1 calc GR . . . .
H10F H 0.6220 0.2632 0.3570 0.039 Uiso 1 1 calc GR . . . .
C11A C 0.7167(4) 0.2118(3) 0.6787(2) 0.0228(11) Uani 1 1 d . . . . .
C12A C 0.7977(5) 0.1748(3) 0.7189(3) 0.0257(11) Uani 1 1 d . . . . .
C13A C 0.7653(5) 0.1281(3) 0.7761(3) 0.0333(13) Uani 1 1 d . . . . .
H13A H 0.8184 0.1027 0.8032 0.040 Uiso 1 1 calc R . . . .
C14A C 0.6571(5) 0.1175(3) 0.7948(3) 0.0355(14) Uani 1 1 d . . . . .
C15A C 0.5798(5) 0.1568(3) 0.7559(3) 0.0326(13) Uani 1 1 d . . . . .
H15A H 0.5059 0.1505 0.7694 0.039 Uiso 1 1 calc R . . . .
C16A C 0.6075(5) 0.2050(3) 0.6980(3) 0.0269(12) Uani 1 1 d . . . . .
C17A C 0.9162(4) 0.1864(3) 0.7011(3) 0.0297(12) Uani 1 1 d . . . . .
H17D H 0.9317 0.1766 0.6574 0.045 Uiso 1 1 calc GR . . . .
H17E H 0.9589 0.1560 0.7344 0.045 Uiso 1 1 calc GR . . . .
H17F H 0.9350 0.2342 0.6998 0.045 Uiso 1 1 calc GR . . . .
C18A C 0.6222(6) 0.0652(4) 0.8557(3) 0.0518(19) Uani 1 1 d . . . . .
H18D H 0.6754 0.0282 0.8645 0.078 Uiso 1 1 calc GR . . . .
H18E H 0.5518 0.0463 0.8488 0.078 Uiso 1 1 calc GR . . . .
H18F H 0.6166 0.0869 0.8936 0.078 Uiso 1 1 calc GR . . . .
C19A C 0.5216(4) 0.2479(3) 0.6589(3) 0.0336(13) Uani 1 1 d . . . . .
H19D H 0.5368 0.2966 0.6558 0.050 Uiso 1 1 calc GR . . . .
H19E H 0.4510 0.2360 0.6812 0.050 Uiso 1 1 calc GR . . . .
H19F H 0.5210 0.2392 0.6142 0.050 Uiso 1 1 calc GR . . . .
C21A C 0.8700(4) 0.0631(3) 0.5138(3) 0.0205(10) Uani 1 1 d . . . . .
C22A C 0.8732(4) 0.0369(3) 0.4566(3) 0.0243(11) Uani 1 1 d . . . . .
C23A C 0.8504(4) -0.0325(3) 0.4638(3) 0.0279(12) Uani 1 1 d . . . . .
H23A H 0.8549 -0.0514 0.4257 0.034 Uiso 1 1 calc R . . . .
C24A C 0.8214(4) -0.0749(3) 0.5244(3) 0.0303(13) Uani 1 1 d . . . . .
C25A C 0.8198(4) -0.0472(3) 0.5803(3) 0.0264(12) Uani 1 1 d . . . . .
H25A H 0.8015 -0.0760 0.6223 0.032 Uiso 1 1 calc R . . . .
C26A C 0.8441(4) 0.0211(3) 0.5762(3) 0.0216(11) Uani 1 1 d . . . . .
C27A C 0.8998(5) 0.0797(3) 0.3880(3) 0.0312(13) Uani 1 1 d . . . . .
H27D H 0.8417 0.1126 0.3742 0.047 Uiso 1 1 calc GR . . . .
H27E H 0.9073 0.0497 0.3567 0.047 Uiso 1 1 calc GR . . . .
H27F H 0.9676 0.1045 0.3885 0.047 Uiso 1 1 calc GR . . . .
C28A C 0.7928(4) -0.1488(3) 0.5283(3) 0.0363(15) Uani 1 1 d . . . . .
H28D H 0.7208 -0.1515 0.5109 0.055 Uiso 1 1 calc GR . . . .
H28E H 0.7933 -0.1743 0.5747 0.055 Uiso 1 1 calc GR . . . .
H28F H 0.8458 -0.1686 0.5020 0.055 Uiso 1 1 calc GR . . . .
C29A C 0.8419(4) 0.0476(3) 0.6391(3) 0.0277(12) Uani 1 1 d . . . . .
H29D H 0.9153 0.0598 0.6484 0.041 Uiso 1 1 calc GR . . . .
H29E H 0.8132 0.0119 0.6761 0.041 Uiso 1 1 calc GR . . . .
H29F H 0.7959 0.0882 0.6334 0.041 Uiso 1 1 calc GR . . . .
C31A C 0.8185(4) 0.4001(2) 0.4635(2) 0.0189(10) Uani 1 1 d . . . . .
C32A C 0.8905(4) 0.4548(3) 0.4555(3) 0.0234(11) Uani 1 1 d . . . . .
H32A H 0.9655 0.4479 0.4487 0.028 Uiso 1 1 calc R . . . .
C33A C 0.8520(5) 0.5199(3) 0.4578(3) 0.0281(12) Uani 1 1 d . . . . .
H33A H 0.9011 0.5572 0.4531 0.034 Uiso 1 1 calc R . . . .
C34A C 0.7432(5) 0.5305(3) 0.4667(3) 0.0307(13) Uani 1 1 d . . . . .
H34A H 0.7173 0.5750 0.4675 0.037 Uiso 1 1 calc R . . . .
C35A C 0.6717(4) 0.4760(3) 0.4743(3) 0.0288(12) Uani 1 1 d . . . . .
H35A H 0.5967 0.4836 0.4800 0.035 Uiso 1 1 calc R . . . .
C36A C 0.7080(4) 0.4107(3) 0.4737(3) 0.0235(11) Uani 1 1 d . . . . .
H36A H 0.6586 0.3734 0.4802 0.028 Uiso 1 1 calc R . . . .
C41A C 0.8548(4) 0.3262(3) 0.3618(2) 0.0204(10) Uani 1 1 d . . . . .
C42A C 0.8851(4) 0.2712(3) 0.3350(3) 0.0242(11) Uani 1 1 d . . . . .
H42A H 0.9108 0.2303 0.3629 0.029 Uiso 1 1 calc R . . . .
C43A C 0.8778(4) 0.2760(3) 0.2669(3) 0.0284(12) Uani 1 1 d . . . . .
H43A H 0.8977 0.2383 0.2483 0.034 Uiso 1 1 calc R . . . .
C44A C 0.8409(4) 0.3366(3) 0.2263(3) 0.0266(12) Uani 1 1 d . . . . .
H44A H 0.8357 0.3401 0.1799 0.032 Uiso 1 1 calc R . . . .
C45A C 0.8119(4) 0.3917(3) 0.2530(3) 0.0261(12) Uani 1 1 d . . . . .
H45A H 0.7869 0.4329 0.2252 0.031 Uiso 1 1 calc R . . . .
C46A C 0.8193(4) 0.3867(3) 0.3199(3) 0.0244(11) Uani 1 1 d . . . . .
H46A H 0.8000 0.4248 0.3381 0.029 Uiso 1 1 calc R . . . .
C51A C 1.0093(4) 0.3161(2) 0.4649(3) 0.0198(10) Uani 1 1 d . . . . .
C52A C 1.0461(4) 0.3003(3) 0.5292(3) 0.0234(11) Uani 1 1 d . . . . .
H52A H 0.9960 0.2906 0.5658 0.028 Uiso 1 1 calc R . . . .
C53A C 1.1568(4) 0.2985(3) 0.5400(3) 0.0258(12) Uani 1 1 d . . . . .
H53A H 1.1821 0.2880 0.5839 0.031 Uiso 1 1 calc R . . . .
C54A C 1.2292(4) 0.3122(3) 0.4864(3) 0.0282(12) Uani 1 1 d . . . . .
H54A H 1.3044 0.3102 0.4938 0.034 Uiso 1 1 calc R . . . .
C55A C 1.1934(4) 0.3286(3) 0.4224(3) 0.0291(12) Uani 1 1 d . . . . .
H55A H 1.2438 0.3385 0.3859 0.035 Uiso 1 1 calc R . . . .
C56A C 1.0834(4) 0.3306(3) 0.4115(3) 0.0261(11) Uani 1 1 d . . . . .
H56A H 1.0586 0.3420 0.3674 0.031 Uiso 1 1 calc R . . . .
Cl1S Cl 0.24472(17) 0.35294(11) 0.83574(10) 0.0605(5) Uani 1 1 d . . . . .
Cl2S Cl 0.2120(2) 0.37358(13) 0.69546(10) 0.0745(6) Uani 1 1 d . . . . .
C2S C 0.2506(5) 0.3164(4) 0.7658(4) 0.0502(18) Uani 1 1 d . . . . .
H2SA H 0.3252 0.3010 0.7589 0.060 Uiso 1 1 calc R . . . .
H2SB H 0.2027 0.2756 0.7740 0.060 Uiso 1 1 calc R . . . .
Cl3S Cl 0.42157(13) 0.50037(9) 0.71521(8) 0.0451(4) Uani 1 1 d . . . . .
Cl4S Cl 0.57346(14) 0.56237(10) 0.60898(9) 0.0523(4) Uani 1 1 d . . . . .
C3S C 0.5314(5) 0.5580(3) 0.6934(3) 0.0438(16) Uani 1 1 d . . . . .
H3SA H 0.5920 0.5422 0.7229 0.053 Uiso 1 1 calc R . . . .
H3SB H 0.5097 0.6041 0.6988 0.053 Uiso 1 1 calc R . . . .
Cl5S Cl -0.07741(15) -0.03421(12) 0.88339(10) 0.0597(5) Uani 1 1 d . . . . .
Cl6S Cl -0.01588(16) -0.09942(10) 0.77656(9) 0.0559(5) Uani 1 1 d . . . . .
C4S C 0.0124(6) -0.0317(4) 0.8149(4) 0.0499(18) Uani 1 1 d . . . . .
H4SA H 0.0053 0.0127 0.7825 0.060 Uiso 1 1 calc R . . . .
H4SB H 0.0876 -0.0355 0.8300 0.060 Uiso 1 1 calc R . . . .
S1S S 0.32375(11) 0.30722(7) 0.24883(7) 0.0286(3) Uani 1 1 d . . . . .
F1S F 0.1620(3) 0.25528(19) 0.19665(19) 0.0457(9) Uani 1 1 d . . . . .
F2S F 0.1558(3) 0.2322(2) 0.3022(2) 0.0555(11) Uani 1 1 d . . . . .
F3S F 0.2683(3) 0.17993(18) 0.2507(2) 0.0464(10) Uani 1 1 d . . . . .
O1S O 0.3835(4) 0.3074(2) 0.1879(2) 0.0458(11) Uani 1 1 d . . . . .
O2S O 0.2602(4) 0.3673(2) 0.2488(2) 0.0425(11) Uani 1 1 d . . . . .
O3S O 0.3808(3) 0.2813(2) 0.3088(2) 0.0366(10) Uani 1 1 d . . . . .
C1S C 0.2226(5) 0.2402(3) 0.2503(3) 0.0337(14) Uani 1 1 d . . . . .
S1SA S 0.22616(13) 0.10990(8) 0.79189(8) 0.0386(3) Uani 1 1 d . . . . .
F1SA F 0.1728(4) 0.2010(2) 0.6869(2) 0.0674(13) Uani 1 1 d . . . . .
F2SA F 0.2974(3) 0.1324(3) 0.6683(2) 0.0656(13) Uani 1 1 d . . . . .
F3SA F 0.1356(3) 0.0961(2) 0.6838(2) 0.0575(11) Uani 1 1 d . . . . .
O1SA O 0.3067(4) 0.1568(3) 0.8034(3) 0.0545(13) Uani 1 1 d . . . . .
O2SA O 0.2602(5) 0.0403(3) 0.8006(3) 0.0644(16) Uani 1 1 d . . . . .
O3SA O 0.1198(4) 0.1191(3) 0.8188(2) 0.0553(14) Uani 1 1 d . . . . .
C1SA C 0.2063(4) 0.1352(3) 0.7029(3) 0.0284(12) Uani 1 1 d . . . . .
O1W O 0.0414(9) 0.1549(7) 0.9452(6) 0.073(3) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Se1 2.3216(6) . ?
Ru1 Se2 2.3188(6) . ?
Ru1 S1 2.7774(12) . ?
Ru1 P1 2.2821(13) . ?
Ru1 O1 2.312(3) . ?
Ru1 N1 1.950(4) . ?
Se1 C11 1.923(5) . ?
Se2 C21 1.922(5) . ?
S1 O1 1.475(3) . ?
S1 O2 1.428(4) . ?
S1 N1 1.635(4) . ?
S1 C1 1.744(5) . ?
P1 C31 1.808(5) . ?
P1 C41 1.811(5) . ?
P1 C51 1.825(5) . ?
N1 C10 1.456(6) . ?
C1 C2 1.409(7) . ?
C1 C6 1.388(7) . ?
C2 C3 1.373(8) . ?
C3 C4 1.394(8) . ?
C4 C5 1.391(7) . ?
C4 C7 1.511(7) . ?
C5 C6 1.390(7) . ?
C11 C12 1.405(7) . ?
C11 C16 1.408(7) . ?
C12 C13 1.390(7) . ?
C12 C17 1.499(7) . ?
C13 C14 1.391(8) . ?
C14 C15 1.382(7) . ?
C14 C18 1.507(7) . ?
C15 C16 1.389(7) . ?
C16 C19 1.497(7) . ?
C21 C22 1.410(8) . ?
C21 C26 1.390(8) . ?
C22 C23 1.387(8) . ?
C22 C27 1.505(7) . ?
C23 C24 1.375(9) . ?
C24 C25 1.381(9) . ?
C24 C28 1.518(8) . ?
C25 C26 1.387(8) . ?
C26 C29 1.510(8) . ?
C31 C32 1.412(7) . ?
C31 C36 1.405(7) . ?
C32 C33 1.377(8) . ?
C33 C34 1.399(7) . ?
C34 C35 1.375(8) . ?
C35 C36 1.395(8) . ?
C41 C42 1.382(7) . ?
C41 C46 1.407(7) . ?
C42 C43 1.397(7) . ?
C43 C44 1.396(8) . ?
C44 C45 1.379(8) . ?
C45 C46 1.386(7) . ?
C51 C52 1.402(7) . ?
C51 C56 1.389(8) . ?
C52 C53 1.397(8) . ?
C53 C54 1.370(9) . ?
C54 C55 1.368(9) . ?
C55 C56 1.392(7) . ?
Ru1A Se1A 2.3223(6) . ?
Ru1A Se2A 2.3310(6) . ?
Ru1A S1A 2.7691(12) . ?
Ru1A P37 2.2858(13) . ?
Ru1A O1A 2.289(3) . ?
Ru1A N1A 1.935(4) . ?
Se1A C11A 1.911(5) . ?
Se2A C21A 1.931(5) . ?
S1A O1A 1.476(3) . ?
S1A O2A 1.432(4) . ?
S1A N1A 1.629(4) . ?
S1A C1A 1.753(5) . ?
P37 C31A 1.821(5) . ?
P37 C41A 1.830(5) . ?
P37 C51A 1.827(5) . ?
N1A C10A 1.462(6) . ?
C1A C2A 1.394(7) . ?
C1A C6A 1.398(7) . ?
C2A C3A 1.387(7) . ?
C3A C4A 1.391(7) . ?
C4A C5A 1.397(7) . ?
C4A C7A 1.496(7) . ?
C5A C6A 1.382(7) . ?
C11A C12A 1.422(7) . ?
C11A C16A 1.398(8) . ?
C12A C13A 1.380(8) . ?
C12A C17A 1.509(8) . ?
C13A C14A 1.388(9) . ?
C14A C15A 1.396(9) . ?
C14A C18A 1.496(8) . ?
C15A C16A 1.391(8) . ?
C16A C19A 1.505(7) . ?
C21A C22A 1.397(7) . ?
C21A C26A 1.401(7) . ?
C22A C23A 1.392(8) . ?
C22A C27A 1.510(8) . ?
C23A C24A 1.382(8) . ?
C24A C25A 1.391(8) . ?
C24A C28A 1.505(7) . ?
C25A C26A 1.384(7) . ?
C26A C29A 1.511(7) . ?
C31A C32A 1.393(7) . ?
C31A C36A 1.402(7) . ?
C32A C33A 1.397(8) . ?
C33A C34A 1.378(8) . ?
C34A C35A 1.384(8) . ?
C35A C36A 1.384(7) . ?
C41A C42A 1.385(7) . ?
C41A C46A 1.399(7) . ?
C42A C43A 1.398(7) . ?
C43A C44A 1.396(8) . ?
C44A C45A 1.383(8) . ?
C45A C46A 1.371(8) . ?
C51A C52A 1.389(7) . ?
C51A C56A 1.393(7) . ?
C52A C53A 1.397(7) . ?
C53A C54A 1.382(8) . ?
C54A C55A 1.379(8) . ?
C55A C56A 1.389(7) . ?
Cl1S C2S 1.763(7) . ?
Cl2S C2S 1.717(7) . ?
Cl3S C3S 1.767(7) . ?
Cl4S C3S 1.789(7) . ?
Cl5S C4S 1.765(7) . ?
Cl6S C4S 1.761(8) . ?
S1S O1S 1.441(5) . ?
S1S O2S 1.436(4) . ?
S1S O3S 1.441(4) . ?
S1S C1S 1.833(6) . ?
F1S C1S 1.339(7) . ?
F2S C1S 1.315(7) . ?
F3S C1S 1.331(7) . ?
S1SA O1SA 1.435(5) . ?
S1SA O2SA 1.429(5) . ?
S1SA O3SA 1.443(5) . ?
S1SA C1SA 1.820(6) . ?
F1SA C1SA 1.351(7) . ?
F2SA C1SA 1.326(7) . ?
F3SA C1SA 1.305(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ru1 S1 118.17(3) . . ?
Se2 Ru1 Se1 114.90(2) . . ?
Se2 Ru1 S1 109.70(3) . . ?
P1 Ru1 Se1 88.05(3) . . ?
P1 Ru1 Se2 88.35(4) . . ?
P1 Ru1 S1 134.21(4) . . ?
P1 Ru1 O1 166.29(9) . . ?
O1 Ru1 Se1 100.54(9) . . ?
O1 Ru1 Se2 97.52(9) . . ?
O1 Ru1 S1 32.08(8) . . ?
N1 Ru1 Se1 124.94(13) . . ?
N1 Ru1 Se2 119.78(13) . . ?
N1 Ru1 S1 35.26(12) . . ?
N1 Ru1 P1 99.09(13) . . ?
N1 Ru1 O1 67.23(15) . . ?
C11 Se1 Ru1 107.85(14) . . ?
C21 Se2 Ru1 109.95(15) . . ?
O1 S1 Ru1 56.31(13) . . ?
O1 S1 N1 99.7(2) . . ?
O1 S1 C1 109.6(2) . . ?
O2 S1 Ru1 127.35(17) . . ?
O2 S1 O1 118.9(2) . . ?
O2 S1 N1 112.0(2) . . ?
O2 S1 C1 107.4(2) . . ?
N1 S1 Ru1 43.53(14) . . ?
N1 S1 C1 108.9(2) . . ?
C1 S1 Ru1 123.91(16) . . ?
C31 P1 Ru1 112.16(17) . . ?
C31 P1 C41 103.2(2) . . ?
C31 P1 C51 104.9(2) . . ?
C41 P1 Ru1 113.27(17) . . ?
C41 P1 C51 105.8(2) . . ?
C51 P1 Ru1 116.31(16) . . ?
S1 O1 Ru1 91.61(16) . . ?
S1 N1 Ru1 101.2(2) . . ?
C10 N1 Ru1 140.4(4) . . ?
C10 N1 S1 117.7(3) . . ?
C2 C1 S1 118.7(4) . . ?
C6 C1 S1 120.8(4) . . ?
C6 C1 C2 120.5(5) . . ?
C3 C2 C1 119.0(5) . . ?
C2 C3 C4 121.5(5) . . ?
C3 C4 C7 120.6(5) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C7 120.6(5) . . ?
C6 C5 C4 120.9(5) . . ?
C1 C6 C5 119.3(5) . . ?
C12 C11 Se1 115.8(4) . . ?
C12 C11 C16 121.3(5) . . ?
C16 C11 Se1 122.6(4) . . ?
C11 C12 C17 123.0(5) . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 C17 118.9(5) . . ?
C12 C13 C14 122.2(5) . . ?
C13 C14 C18 121.1(5) . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 C18 120.8(5) . . ?
C14 C15 C16 122.9(5) . . ?
C11 C16 C19 122.5(5) . . ?
C15 C16 C11 117.5(5) . . ?
C15 C16 C19 120.0(5) . . ?
C22 C21 Se2 118.1(4) . . ?
C26 C21 Se2 120.0(4) . . ?
C26 C21 C22 121.5(5) . . ?
C21 C22 C27 122.4(5) . . ?
C23 C22 C21 117.3(5) . . ?
C23 C22 C27 120.3(5) . . ?
C24 C23 C22 122.3(6) . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 C28 121.0(6) . . ?
C25 C24 C28 120.3(6) . . ?
C24 C25 C26 121.9(6) . . ?
C21 C26 C29 122.2(5) . . ?
C25 C26 C21 118.1(6) . . ?
C25 C26 C29 119.8(5) . . ?
C32 C31 P1 119.3(4) . . ?
C36 C31 P1 121.6(4) . . ?
C36 C31 C32 119.0(5) . . ?
C33 C32 C31 119.7(5) . . ?
C32 C33 C34 120.8(5) . . ?
C35 C34 C33 120.2(5) . . ?
C34 C35 C36 120.0(5) . . ?
C35 C36 C31 120.3(5) . . ?
C42 C41 P1 119.5(4) . . ?
C42 C41 C46 119.8(5) . . ?
C46 C41 P1 120.2(4) . . ?
C41 C42 C43 120.3(5) . . ?
C44 C43 C42 119.3(5) . . ?
C45 C44 C43 120.5(5) . . ?
C44 C45 C46 120.3(5) . . ?
C45 C46 C41 119.7(5) . . ?
C52 C51 P1 121.3(4) . . ?
C56 C51 P1 120.0(4) . . ?
C56 C51 C52 118.6(5) . . ?
C53 C52 C51 119.7(6) . . ?
C54 C53 C52 120.5(6) . . ?
C55 C54 C53 120.5(5) . . ?
C54 C55 C56 119.9(6) . . ?
C51 C56 C55 120.8(5) . . ?
Se1A Ru1A Se2A 115.52(2) . . ?
Se1A Ru1A S1A 109.93(3) . . ?
Se2A Ru1A S1A 117.31(3) . . ?
P37 Ru1A Se1A 88.83(4) . . ?
P37 Ru1A Se2A 88.14(3) . . ?
P37 Ru1A S1A 134.03(4) . . ?
P37 Ru1A O1A 166.19(9) . . ?
O1A Ru1A Se1A 98.02(9) . . ?
O1A Ru1A Se2A 99.55(9) . . ?
O1A Ru1A S1A 32.19(8) . . ?
N1A Ru1A Se1A 119.32(13) . . ?
N1A Ru1A Se2A 124.76(13) . . ?
N1A Ru1A S1A 35.20(13) . . ?
N1A Ru1A P37 98.90(13) . . ?
N1A Ru1A O1A 67.30(15) . . ?
C11A Se1A Ru1A 109.17(15) . . ?
C21A Se2A Ru1A 109.23(14) . . ?
O1A S1A Ru1A 55.71(14) . . ?
O1A S1A N1A 98.8(2) . . ?
O1A S1A C1A 109.9(2) . . ?
O2A S1A Ru1A 127.39(16) . . ?
O2A S1A O1A 118.6(2) . . ?
O2A S1A N1A 112.5(2) . . ?
O2A S1A C1A 107.9(2) . . ?
N1A S1A Ru1A 43.21(14) . . ?
N1A S1A C1A 108.7(2) . . ?
C1A S1A Ru1A 123.41(16) . . ?
C31A P37 Ru1A 114.37(17) . . ?
C31A P37 C41A 103.0(2) . . ?
C31A P37 C51A 105.2(2) . . ?
C41A P37 Ru1A 112.17(17) . . ?
C51A P37 Ru1A 116.41(16) . . ?
C51A P37 C41A 104.3(2) . . ?
S1A O1A Ru1A 92.10(16) . . ?
S1A N1A Ru1A 101.6(2) . . ?
C10A N1A Ru1A 139.8(4) . . ?
C10A N1A S1A 118.1(4) . . ?
C2A C1A S1A 117.8(4) . . ?
C2A C1A C6A 121.6(5) . . ?
C6A C1A S1A 120.6(4) . . ?
C3A C2A C1A 118.4(5) . . ?
C2A C3A C4A 121.8(5) . . ?
C3A C4A C5A 118.0(5) . . ?
C3A C4A C7A 120.7(5) . . ?
C5A C4A C7A 121.4(5) . . ?
C6A C5A C4A 122.2(5) . . ?
C5A C6A C1A 118.0(5) . . ?
C12A C11A Se1A 117.7(4) . . ?
C16A C11A Se1A 120.5(4) . . ?
C16A C11A C12A 121.6(5) . . ?
C11A C12A C17A 121.7(5) . . ?
C13A C12A C11A 118.1(5) . . ?
C13A C12A C17A 120.2(5) . . ?
C12A C13A C14A 121.6(5) . . ?
C13A C14A C15A 118.8(5) . . ?
C13A C14A C18A 121.4(6) . . ?
C15A C14A C18A 119.7(6) . . ?
C16A C15A C14A 122.2(6) . . ?
C11A C16A C19A 122.3(5) . . ?
C15A C16A C11A 117.4(5) . . ?
C15A C16A C19A 120.3(5) . . ?
C22A C21A Se2A 116.1(4) . . ?
C22A C21A C26A 121.2(5) . . ?
C26A C21A Se2A 122.4(4) . . ?
C21A C22A C27A 123.7(5) . . ?
C23A C22A C21A 117.7(5) . . ?
C23A C22A C27A 118.6(5) . . ?
C24A C23A C22A 122.6(6) . . ?
C23A C24A C25A 118.1(5) . . ?
C23A C24A C28A 120.0(6) . . ?
C25A C24A C28A 121.9(6) . . ?
C26A C25A C24A 121.8(5) . . ?
C21A C26A C29A 122.4(5) . . ?
C25A C26A C21A 118.6(5) . . ?
C25A C26A C29A 119.0(5) . . ?
C32A C31A P37 120.3(4) . . ?
C32A C31A C36A 119.9(5) . . ?
C36A C31A P37 119.5(4) . . ?
C31A C32A C33A 119.6(5) . . ?
C34A C33A C32A 120.5(5) . . ?
C33A C34A C35A 119.8(5) . . ?
C36A C35A C34A 120.9(5) . . ?
C35A C36A C31A 119.3(5) . . ?
C42A C41A P37 118.3(4) . . ?
C42A C41A C46A 119.5(5) . . ?
C46A C41A P37 122.2(4) . . ?
C41A C42A C43A 119.9(5) . . ?
C44A C43A C42A 119.5(5) . . ?
C45A C44A C43A 120.4(5) . . ?
C46A C45A C44A 119.8(5) . . ?
C45A C46A C41A 120.8(5) . . ?
C52A C51A P37 119.6(4) . . ?
C52A C51A C56A 119.6(5) . . ?
C56A C51A P37 120.8(4) . . ?
C51A C52A C53A 120.0(5) . . ?
C54A C53A C52A 119.6(5) . . ?
C55A C54A C53A 120.8(5) . . ?
C54A C55A C56A 119.7(5) . . ?
C55A C56A C51A 120.3(5) . . ?
Cl2S C2S Cl1S 111.7(4) . . ?
Cl3S C3S Cl4S 109.4(4) . . ?
Cl6S C4S Cl5S 110.2(4) . . ?
O1S S1S O3S 115.5(3) . . ?
O1S S1S C1S 101.8(3) . . ?
O2S S1S O1S 115.4(3) . . ?
O2S S1S O3S 114.9(3) . . ?
O2S S1S C1S 103.6(3) . . ?
O3S S1S C1S 102.8(3) . . ?
F1S C1S S1S 111.3(4) . . ?
F2S C1S S1S 112.4(5) . . ?
F2S C1S F1S 106.5(5) . . ?
F2S C1S F3S 107.9(5) . . ?
F3S C1S S1S 111.6(4) . . ?
F3S C1S F1S 106.7(5) . . ?
O1SA S1SA O3SA 115.1(3) . . ?
O1SA S1SA C1SA 104.0(3) . . ?
O2SA S1SA O1SA 115.3(3) . . ?
O2SA S1SA O3SA 115.2(4) . . ?
O2SA S1SA C1SA 102.6(3) . . ?
O3SA S1SA C1SA 102.0(3) . . ?
F1SA C1SA S1SA 109.5(4) . . ?
F2SA C1SA S1SA 111.8(4) . . ?
F2SA C1SA F1SA 106.6(5) . . ?
F3SA C1SA S1SA 111.9(4) . . ?
F3SA C1SA F1SA 109.2(5) . . ?
F3SA C1SA F2SA 107.7(5) . . ?

_olex2_date_sample_data_collection 2017-10-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_benson65cult
_database_code_depnum_ccdc_archive 'CCDC 1857768'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C55 H68 N O2 P Ru S3'
_chemical_formula_sum            'C55 H68 N O2 P Ru S3'
_chemical_formula_weight         1003.32
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8430(4)
_cell_length_b                   13.9235(2)
_cell_length_c                   18.7630(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.128(2)
_cell_angle_gamma                90
_cell_volume                     5203.64(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7380
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6350
_cell_measurement_theta_min      4.7530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0765

_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28996

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   84.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00  115.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00  129.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  115.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00  165.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -15.0000  -90.0000 129

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
 10 omega  -49.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega  -70.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   57.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
 12 omega  -96.00   -2.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  125.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000    0.0000 104
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0643262000
_diffrn_orient_matrix_UB_12      -0.0384611000
_diffrn_orient_matrix_UB_13      -0.0145422000
_diffrn_orient_matrix_UB_21      0.0207194000
_diffrn_orient_matrix_UB_22      0.1033839000
_diffrn_orient_matrix_UB_23      -0.0125178000
_diffrn_orient_matrix_UB_31      0.0376280000
_diffrn_orient_matrix_UB_32      0.0086759000
_diffrn_orient_matrix_UB_33      0.0837331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7118
_reflns_number_total             9259
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9259
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+5.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62A-C61A \\sim C66A-C61A \\sim C66A-C65A \\sim C65A-C64A \\sim C64A-C63A
\\sim C63A-C62A
 with sigma of 0.02
 C52A-C51A \\sim C53A-C52A \\sim C54A-C53A \\sim C55A-C54A \\sim C56A-C55A
\\sim C56A-C51A
 with sigma of 0.02
3. Restrained planarity
 C51A, C52A, C53A, C54A, C55A, C56A
 with sigma of 0.1
4. Others
 Fixed Sof: P1(0.75) C51(0.7) C52(0.7) H52(0.7) C53(0.7) H53(0.7) C54(0.7)
 H54(0.7) C55(0.7) H55(0.7) C56(0.7) H56(0.7) C61(0.7) C62(0.7) H62(0.7)
 C62A(0.3) H62A(0.3) C63(0.7) H63(0.7) C63A(0.3) H63A(0.3) C64(0.7) H64(0.7)
 C64A(0.3) H64A(0.3) C65(0.7) H65(0.7) C65A(0.3) H65A(0.3) C66(0.7) H66(0.7)
 C66A(0.3) H66A(0.3) C61A(0.3) P1A(0.25) C51A(0.3) C52A(0.3) H52A(0.3)
 C53A(0.3) H53A(0.3) C54A(0.3) H54A(0.3) C55A(0.3) H55A(0.3) C56A(0.3) H56A(0.3)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C37(H37), C40(H40), C43(H43)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C15(H15), C33(H33), C35(H35),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C62A(H62A),
 C63(H63), C63A(H63A), C64(H64), C64A(H64A), C65(H65), C65A(H65A), C66(H66),
 C66A(H66A), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C52A(H52A),
 C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.29692(2) 0.40499(2) 0.27883(2) 0.01680(8) Uani 1 1 d . . . . .
S1 S 0.25401(5) 0.45593(7) 0.39265(5) 0.0210(2) Uani 1 1 d . . . . .
S2 S 0.36132(5) 0.52032(7) 0.25346(6) 0.0230(2) Uani 1 1 d . . . . .
S3 S 0.22328(5) 0.32370(8) 0.18875(6) 0.0261(2) Uani 1 1 d . . . . .
P1 P 0.37936(18) 0.3011(3) 0.2710(3) 0.0141(6) Uani 0.75 1 d . . P A 1
O1 O 0.22734(13) 0.50301(19) 0.31853(14) 0.0201(6) Uani 1 1 d . . . . .
O2 O 0.28268(15) 0.5185(2) 0.45474(17) 0.0318(7) Uani 1 1 d . . . . .
N1 N 0.30608(17) 0.3770(2) 0.37955(19) 0.0241(7) Uani 1 1 d . . . . .
C1 C 0.1871(2) 0.3955(3) 0.4132(2) 0.0254(9) Uani 1 1 d . . . . .
C2 C 0.2020(2) 0.3373(4) 0.4758(3) 0.0374(12) Uani 1 1 d . . . . .
H2 H 0.2473 0.3276 0.5048 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1501(3) 0.2935(5) 0.4958(3) 0.0523(16) Uani 1 1 d . . . . .
H3 H 0.1602 0.2526 0.5381 0.063 Uiso 1 1 calc R . . . .
C4 C 0.0838(3) 0.3086(5) 0.4549(3) 0.0527(16) Uani 1 1 d . . . . .
C5 C 0.0703(2) 0.3681(4) 0.3934(3) 0.0474(14) Uani 1 1 d . . . . .
H5 H 0.0249 0.3806 0.3660 0.057 Uiso 1 1 calc R . . . .
C6 C 0.1214(2) 0.4101(4) 0.3707(2) 0.0340(10) Uani 1 1 d . . . . .
H6 H 0.1114 0.4482 0.3268 0.041 Uiso 1 1 calc R . . . .
C7 C 0.0264(3) 0.2628(6) 0.4779(4) 0.085(3) Uani 1 1 d . . . . .
H7A H 0.0428 0.2055 0.5081 0.127 Uiso 1 1 calc GR . . . .
H7B H -0.0097 0.2445 0.4332 0.127 Uiso 1 1 calc GR . . . .
H7C H 0.0090 0.3089 0.5071 0.127 Uiso 1 1 calc GR . . . .
C11 C 0.3147(2) 0.6267(3) 0.2195(2) 0.0243(9) Uani 1 1 d . . . . .
C12 C 0.3072(2) 0.6985(3) 0.2688(3) 0.0262(9) Uani 1 1 d . . . . .
C13 C 0.2732(2) 0.7823(3) 0.2389(3) 0.0309(10) Uani 1 1 d . . . . .
H13 H 0.2674 0.8309 0.2720 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2476(2) 0.7972(3) 0.1629(3) 0.0310(10) Uani 1 1 d . . . . .
C15 C 0.2571(2) 0.7265(3) 0.1147(3) 0.0343(11) Uani 1 1 d . . . . .
H15 H 0.2401 0.7364 0.0624 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2911(2) 0.6408(3) 0.1414(3) 0.0287(9) Uani 1 1 d . . . . .
C17 C 0.3395(2) 0.6885(3) 0.3517(3) 0.0297(10) Uani 1 1 d . . . . .
H17 H 0.3420 0.6184 0.3638 0.036 Uiso 1 1 calc R . . . .
C18 C 0.4120(3) 0.7272(4) 0.3726(3) 0.0446(13) Uani 1 1 d . . . . .
H18A H 0.4377 0.6912 0.3453 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.4331 0.7196 0.4263 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.4113 0.7954 0.3594 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.3004(3) 0.7371(4) 0.3987(3) 0.0419(12) Uani 1 1 d . . . . .
H19A H 0.3004 0.8068 0.3913 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.3216 0.7224 0.4515 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.2541 0.7135 0.3837 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.2100(2) 0.8915(3) 0.1370(3) 0.0376(11) Uani 1 1 d . . . . .
H20 H 0.1804 0.9030 0.1695 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2584(3) 0.9755(3) 0.1487(3) 0.0453(14) Uani 1 1 d . . . . .
H21A H 0.2880 0.9747 0.2001 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.2330 1.0358 0.1395 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.2854 0.9702 0.1141 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.1657(3) 0.8890(4) 0.0587(3) 0.0568(17) Uani 1 1 d . . . . .
H22A H 0.1930 0.8784 0.0249 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.1418 0.9503 0.0467 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.1331 0.8367 0.0531 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.3077(3) 0.5690(4) 0.0887(3) 0.0366(11) Uani 1 1 d . . . . .
H23 H 0.3088 0.5038 0.1113 0.044 Uiso 1 1 calc R . . . .
C24 C 0.3789(3) 0.5906(5) 0.0836(3) 0.0489(14) Uani 1 1 d . . . . .
H24A H 0.3790 0.6531 0.0596 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.3921 0.5405 0.0540 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.4106 0.5918 0.1338 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.2580(3) 0.5656(4) 0.0108(3) 0.0454(13) Uani 1 1 d . . . . .
H27A H 0.2128 0.5538 0.0146 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.2705 0.5136 -0.0178 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.2588 0.6269 -0.0145 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.1380(2) 0.3435(3) 0.1888(2) 0.0247(9) Uani 1 1 d . . . . .
C32 C 0.1021(2) 0.4275(3) 0.1616(2) 0.0273(10) Uani 1 1 d . . . . .
C33 C 0.0332(2) 0.4299(3) 0.1535(2) 0.0289(10) Uani 1 1 d . . . . .
H33 H 0.0089 0.4868 0.1349 0.035 Uiso 1 1 calc R . . . .
C34 C -0.0004(2) 0.3536(3) 0.1713(3) 0.0292(10) Uani 1 1 d . . . . .
C35 C 0.0361(2) 0.2729(3) 0.2011(3) 0.0367(11) Uani 1 1 d . . . . .
H35 H 0.0139 0.2208 0.2166 0.044 Uiso 1 1 calc R . . . .
C36 C 0.1051(2) 0.2656(3) 0.2094(3) 0.0372(12) Uani 1 1 d . . . . .
C37 C 0.1321(2) 0.5177(4) 0.1364(3) 0.0388(12) Uani 1 1 d . . . . .
H37 H 0.1814 0.5071 0.1464 0.047 Uiso 1 1 calc R . . . .
C38 C 0.1223(2) 0.6074(3) 0.1788(3) 0.0399(12) Uani 1 1 d . . . . .
H38A H 0.0743 0.6213 0.1674 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.1450 0.6619 0.1636 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.1414 0.5965 0.2325 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.1018(3) 0.5343(5) 0.0533(3) 0.0510(15) Uani 1 1 d . . . . .
H39A H 0.1096 0.4777 0.0259 0.077 Uiso 1 1 calc GR . . . .
H39B H 0.1227 0.5906 0.0381 0.077 Uiso 1 1 calc GR . . . .
H39C H 0.0534 0.5452 0.0422 0.077 Uiso 1 1 calc GR . . . .
C40 C -0.0766(2) 0.3553(4) 0.1546(3) 0.0348(11) Uani 1 1 d . . . . .
H40 H -0.0933 0.4177 0.1298 0.042 Uiso 1 1 calc R . . . .
C41 C -0.1088(2) 0.2743(4) 0.1008(3) 0.0444(13) Uani 1 1 d . . . . .
H41A H -0.0915 0.2759 0.0575 0.067 Uiso 1 1 calc GR . . . .
H41B H -0.1576 0.2828 0.0841 0.067 Uiso 1 1 calc GR . . . .
H41C H -0.0978 0.2123 0.1262 0.067 Uiso 1 1 calc GR . . . .
C42 C -0.0986(3) 0.3483(5) 0.2245(3) 0.0486(14) Uani 1 1 d . . . . .
H42A H -0.0820 0.2882 0.2505 0.073 Uiso 1 1 calc GR . . . .
H42B H -0.1477 0.3496 0.2109 0.073 Uiso 1 1 calc GR . . . .
H42C H -0.0803 0.4028 0.2573 0.073 Uiso 1 1 calc GR . . . .
C43 C 0.1368(3) 0.1693(4) 0.2318(4) 0.0613(19) Uani 1 1 d . . . . .
H43 H 0.1856 0.1739 0.2356 0.074 Uiso 1 1 calc R . . . .
C44 C 0.1042(4) 0.0923(4) 0.1727(5) 0.077(2) Uani 1 1 d . . . . .
H44A H 0.0570 0.0841 0.1705 0.116 Uiso 1 1 calc GR . . . .
H44B H 0.1279 0.0312 0.1863 0.116 Uiso 1 1 calc GR . . . .
H44C H 0.1071 0.1130 0.1238 0.116 Uiso 1 1 calc GR . . . .
C45 C 0.1305(3) 0.1429(4) 0.3086(4) 0.075(2) Uani 1 1 d . . . . .
H45A H 0.1532 0.1916 0.3450 0.113 Uiso 1 1 calc GR . . . .
H45B H 0.1512 0.0801 0.3237 0.113 Uiso 1 1 calc GR . . . .
H45C H 0.0829 0.1402 0.3062 0.113 Uiso 1 1 calc GR . . . .
C51 C 0.3854(3) 0.2750(6) 0.1782(4) 0.0161(13) Uani 0.7 1 d . . P A 1
C52 C 0.4044(3) 0.3485(4) 0.1383(3) 0.0231(12) Uani 0.7 1 d . . P A 1
H52 H 0.4135 0.4107 0.1597 0.028 Uiso 0.7 1 calc R . P A 1
C53 C 0.4101(4) 0.3314(5) 0.0676(4) 0.0319(15) Uani 0.7 1 d . . P A 1
H53 H 0.4234 0.3818 0.0409 0.038 Uiso 0.7 1 calc R . P A 1
C54 C 0.3964(3) 0.2412(5) 0.0359(3) 0.0282(14) Uani 0.7 1 d . . P A 1
H54 H 0.3998 0.2292 -0.0127 0.034 Uiso 0.7 1 calc R . P A 1
C55 C 0.3774(4) 0.1677(6) 0.0765(4) 0.0315(16) Uani 0.7 1 d . . P A 1
H55 H 0.3683 0.1053 0.0554 0.038 Uiso 0.7 1 calc R . P A 1
C56 C 0.3718(3) 0.1848(4) 0.1461(3) 0.0241(13) Uani 0.7 1 d . . P A 1
H56 H 0.3584 0.1345 0.1728 0.029 Uiso 0.7 1 calc R . P A 1
C61 C 0.3737(3) 0.1842(5) 0.3103(4) 0.0219(16) Uani 0.7 1 d . . P A 1
C62 C 0.3191(3) 0.1564(5) 0.3339(4) 0.0240(14) Uani 0.7 1 d . . P A 1
H62 H 0.2826 0.1995 0.3278 0.029 Uiso 0.7 1 calc R . P A 1
C62A C 0.3271(10) 0.1278(12) 0.3153(12) 0.039(6) Uiso 0.3 1 d D . P A 2
H62A H 0.2880 0.1474 0.2773 0.047 Uiso 0.3 1 calc R . P A 2
C63 C 0.3169(4) 0.0674(5) 0.3660(4) 0.0300(16) Uani 0.7 1 d . . P A 1
H63 H 0.2788 0.0497 0.3810 0.036 Uiso 0.7 1 calc R . P A 1
C63A C 0.3288(11) 0.0402(13) 0.3506(10) 0.032(5) Uiso 0.3 1 d D . P A 2
H63A H 0.2898 0.0010 0.3397 0.038 Uiso 0.3 1 calc R . P A 2
C64 C 0.3698(4) 0.0045(5) 0.3761(5) 0.0315(18) Uani 0.7 1 d . . P A 1
H64 H 0.3678 -0.0571 0.3971 0.038 Uiso 0.7 1 calc R . P A 1
C64A C 0.3875(8) 0.0103(14) 0.4016(10) 0.028(5) Uiso 0.3 1 d D . P A 2
H64A H 0.3908 -0.0538 0.4198 0.034 Uiso 0.3 1 calc R . P A 2
C65 C 0.4259(4) 0.0308(5) 0.3558(4) 0.0392(17) Uani 0.7 1 d . . P A 1
H65 H 0.4628 -0.0122 0.3638 0.047 Uiso 0.7 1 calc R . P A 1
C65A C 0.4412(9) 0.0711(11) 0.4266(10) 0.051(5) Uiso 0.3 1 d D . P A 2
H65A H 0.4791 0.0528 0.4666 0.062 Uiso 0.3 1 calc R . P A 2
C66 C 0.4285(3) 0.1208(5) 0.3236(4) 0.0359(16) Uani 0.7 1 d . . P A 1
H66 H 0.4675 0.1391 0.3106 0.043 Uiso 0.7 1 calc R . P A 1
C66A C 0.4392(8) 0.1595(11) 0.3923(8) 0.036(4) Uiso 0.3 1 d D . P A 2
H66A H 0.4766 0.2016 0.4076 0.044 Uiso 0.3 1 calc R . P A 2
C71 C 0.46290(19) 0.3424(3) 0.3239(2) 0.0227(9) Uani 1 1 d . . . . .
C72 C 0.5179(2) 0.3241(3) 0.2980(3) 0.0295(10) Uani 1 1 d . . . . .
H72 H 0.5115 0.2949 0.2506 0.035 Uiso 1 1 calc R . . . .
C73 C 0.5818(2) 0.3485(4) 0.3416(3) 0.0435(13) Uani 1 1 d . . . . .
H73 H 0.6193 0.3362 0.3239 0.052 Uiso 1 1 calc R . . . .
C74 C 0.5914(2) 0.3907(4) 0.4105(3) 0.0503(16) Uani 1 1 d . . . . .
H74 H 0.6355 0.4064 0.4405 0.060 Uiso 1 1 calc R . . . .
C75 C 0.5373(2) 0.4098(4) 0.4357(3) 0.0431(13) Uani 1 1 d . . . . .
H75 H 0.5442 0.4388 0.4832 0.052 Uiso 1 1 calc R . . . .
C76 C 0.4727(2) 0.3876(3) 0.3928(2) 0.0281(9) Uani 1 1 d . . . . .
H76 H 0.4355 0.4030 0.4101 0.034 Uiso 1 1 calc R . . . .
C61A C 0.3831(6) 0.1865(11) 0.3362(8) 0.008(4) Uiso 0.3 1 d D . P A 2
P1A P 0.3789(8) 0.2966(11) 0.2850(7) 0.021(3) Uiso 0.25 1 d . . P A 2
C51A C 0.3853(10) 0.2479(12) 0.1952(13) 0.033(7) Uiso 0.3 1 d D . P A 2
C52A C 0.3726(9) 0.3063(15) 0.1329(10) 0.048(5) Uiso 0.3 1 d D . P A 2
H52A H 0.3584 0.3701 0.1380 0.057 Uiso 0.3 1 calc R . P A 2
C53A C 0.3786(11) 0.2805(15) 0.0631(12) 0.066(6) Uiso 0.3 1 d D . P A 2
H53A H 0.3721 0.3241 0.0226 0.079 Uiso 0.3 1 calc R . P A 2
C54A C 0.3950(10) 0.1850(14) 0.0593(12) 0.036(6) Uiso 0.3 1 d D . P A 2
H54A H 0.3932 0.1589 0.0120 0.044 Uiso 0.3 1 calc R . P A 2
C55A C 0.4142(13) 0.1249(18) 0.1215(10) 0.076(7) Uiso 0.3 1 d D . P A 2
H55A H 0.4320 0.0631 0.1171 0.091 Uiso 0.3 1 calc R . P A 2
C56A C 0.4076(10) 0.1544(12) 0.1900(10) 0.049(5) Uiso 0.3 1 d D . P A 2
H56A H 0.4179 0.1123 0.2316 0.059 Uiso 0.3 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.6436(11) . ?
Ru1 S2 2.2323(10) . ?
Ru1 S3 2.2284(9) . ?
Ru1 P1 2.283(4) . ?
Ru1 O1 2.271(3) . ?
Ru1 N1 1.883(3) . ?
Ru1 P1A 2.258(16) . ?
S1 O1 1.489(3) . ?
S1 O2 1.436(3) . ?
S1 N1 1.614(4) . ?
S1 C1 1.766(4) . ?
S2 C11 1.782(4) . ?
S3 C31 1.798(4) . ?
P1 C51 1.820(8) . ?
P1 C61 1.805(8) . ?
P1 C71 1.825(5) . ?
C1 C2 1.384(6) . ?
C1 C6 1.383(6) . ?
C2 C3 1.385(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.380(7) . ?
C4 C7 1.527(8) . ?
C5 C6 1.387(7) . ?
C11 C12 1.402(6) . ?
C11 C16 1.414(6) . ?
C12 C13 1.394(6) . ?
C12 C17 1.509(6) . ?
C13 C14 1.382(7) . ?
C14 C15 1.389(7) . ?
C14 C20 1.534(6) . ?
C15 C16 1.404(6) . ?
C16 C23 1.517(7) . ?
C17 C18 1.542(6) . ?
C17 C19 1.526(7) . ?
C20 C21 1.516(7) . ?
C20 C22 1.487(7) . ?
C23 C24 1.542(7) . ?
C23 C27 1.523(7) . ?
C31 C32 1.401(6) . ?
C31 C36 1.398(7) . ?
C32 C33 1.399(6) . ?
C32 C37 1.538(6) . ?
C33 C34 1.367(7) . ?
C34 C35 1.380(7) . ?
C34 C40 1.526(6) . ?
C35 C36 1.403(7) . ?
C36 C43 1.500(7) . ?
C37 C38 1.527(7) . ?
C37 C39 1.518(7) . ?
C40 C41 1.531(7) . ?
C40 C42 1.513(7) . ?
C43 C44 1.549(9) . ?
C43 C45 1.529(10) . ?
C51 C52 1.391(10) . ?
C51 C56 1.385(9) . ?
C52 C53 1.387(9) . ?
C53 C54 1.383(9) . ?
C54 C55 1.400(11) . ?
C55 C56 1.366(10) . ?
C61 C62 1.393(9) . ?
C61 C66 1.407(9) . ?
C62 C63 1.385(9) . ?
C62A C63A 1.383(15) . ?
C62A C61A 1.385(14) . ?
C63 C64 1.378(12) . ?
C63A C64A 1.376(14) . ?
C64 C65 1.381(11) . ?
C64A C65A 1.372(15) . ?
C65 C66 1.398(9) . ?
C65A C66A 1.383(14) . ?
C66A C61A 1.374(13) . ?
C71 C72 1.394(6) . ?
C71 C76 1.398(6) . ?
C71 P1A 1.803(16) . ?
C72 C73 1.385(6) . ?
C73 C74 1.380(7) . ?
C74 C75 1.370(8) . ?
C75 C76 1.384(6) . ?
C61A P1A 1.80(2) . ?
P1A C51A 1.86(3) . ?
C51A C52A 1.384(15) . ?
C51A C56A 1.396(15) . ?
C52A C53A 1.399(15) . ?
C53A C54A 1.381(16) . ?
C54A C55A 1.395(15) . ?
C55A C56A 1.394(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ru1 S1 110.30(4) . . ?
S2 Ru1 P1 86.03(10) . . ?
S2 Ru1 O1 96.88(7) . . ?
S2 Ru1 P1A 89.9(4) . . ?
S3 Ru1 S1 115.32(4) . . ?
S3 Ru1 S2 121.78(4) . . ?
S3 Ru1 P1 89.59(10) . . ?
S3 Ru1 O1 100.97(7) . . ?
S3 Ru1 P1A 92.4(4) . . ?
P1 Ru1 S1 131.44(12) . . ?
O1 Ru1 S1 34.22(7) . . ?
O1 Ru1 P1 165.26(13) . . ?
N1 Ru1 S1 37.20(11) . . ?
N1 Ru1 S2 118.25(11) . . ?
N1 Ru1 S3 119.97(11) . . ?
N1 Ru1 P1 94.45(16) . . ?
N1 Ru1 O1 71.41(12) . . ?
N1 Ru1 P1A 87.6(3) . . ?
P1A Ru1 S1 124.7(3) . . ?
P1A Ru1 O1 158.7(3) . . ?
O1 S1 Ru1 59.05(11) . . ?
O1 S1 N1 103.91(17) . . ?
O1 S1 C1 108.20(18) . . ?
O2 S1 Ru1 131.23(15) . . ?
O2 S1 O1 116.25(18) . . ?
O2 S1 N1 113.51(18) . . ?
O2 S1 C1 106.2(2) . . ?
N1 S1 Ru1 44.88(13) . . ?
N1 S1 C1 108.6(2) . . ?
C1 S1 Ru1 121.71(14) . . ?
C11 S2 Ru1 112.05(14) . . ?
C31 S3 Ru1 112.42(13) . . ?
C51 P1 Ru1 117.0(3) . . ?
C51 P1 C71 105.0(3) . . ?
C61 P1 Ru1 113.8(3) . . ?
C61 P1 C51 104.0(4) . . ?
C61 P1 C71 103.2(3) . . ?
C71 P1 Ru1 112.4(2) . . ?
S1 O1 Ru1 86.73(12) . . ?
S1 N1 Ru1 97.92(17) . . ?
C2 C1 S1 118.0(3) . . ?
C6 C1 S1 121.0(3) . . ?
C6 C1 C2 120.8(4) . . ?
C1 C2 C3 119.3(4) . . ?
C4 C3 C2 121.0(5) . . ?
C3 C4 C7 121.2(5) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 C7 120.2(5) . . ?
C4 C5 C6 121.6(5) . . ?
C1 C6 C5 118.7(4) . . ?
C12 C11 S2 120.8(3) . . ?
C12 C11 C16 120.7(4) . . ?
C16 C11 S2 118.2(3) . . ?
C11 C12 C17 120.7(4) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 C17 120.8(4) . . ?
C14 C13 C12 122.4(4) . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 C20 117.5(4) . . ?
C15 C14 C20 123.8(4) . . ?
C14 C15 C16 121.6(4) . . ?
C11 C16 C23 120.5(4) . . ?
C15 C16 C11 118.2(4) . . ?
C15 C16 C23 121.1(4) . . ?
C12 C17 C18 109.7(4) . . ?
C12 C17 C19 113.8(4) . . ?
C19 C17 C18 110.4(4) . . ?
C21 C20 C14 111.0(4) . . ?
C22 C20 C14 113.8(4) . . ?
C22 C20 C21 110.8(5) . . ?
C16 C23 C24 108.7(4) . . ?
C16 C23 C27 115.2(4) . . ?
C27 C23 C24 110.0(4) . . ?
C32 C31 S3 123.4(3) . . ?
C36 C31 S3 116.6(3) . . ?
C36 C31 C32 119.6(4) . . ?
C31 C32 C37 124.8(4) . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 C37 116.4(4) . . ?
C34 C33 C32 122.6(4) . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 C40 121.1(4) . . ?
C35 C34 C40 120.8(4) . . ?
C34 C35 C36 121.9(5) . . ?
C31 C36 C35 119.0(4) . . ?
C31 C36 C43 124.0(4) . . ?
C35 C36 C43 116.6(5) . . ?
C38 C37 C32 112.3(4) . . ?
C39 C37 C32 110.9(4) . . ?
C39 C37 C38 109.3(4) . . ?
C34 C40 C41 110.6(4) . . ?
C42 C40 C34 112.6(4) . . ?
C42 C40 C41 109.8(4) . . ?
C36 C43 C44 110.7(5) . . ?
C36 C43 C45 109.0(5) . . ?
C45 C43 C44 111.6(5) . . ?
C52 C51 P1 118.6(5) . . ?
C56 C51 P1 122.2(6) . . ?
C56 C51 C52 119.2(6) . . ?
C53 C52 C51 120.4(6) . . ?
C54 C53 C52 120.1(6) . . ?
C53 C54 C55 119.0(6) . . ?
C56 C55 C54 120.7(6) . . ?
C55 C56 C51 120.5(7) . . ?
C62 C61 P1 122.6(5) . . ?
C62 C61 C66 117.7(6) . . ?
C66 C61 P1 119.5(5) . . ?
C63 C62 C61 121.6(7) . . ?
C63A C62A C61A 118.9(17) . . ?
C64 C63 C62 120.0(7) . . ?
C64A C63A C62A 119.6(18) . . ?
C63 C64 C65 120.1(6) . . ?
C65A C64A C63A 121.3(18) . . ?
C64 C65 C66 120.0(7) . . ?
C64A C65A C66A 118.7(17) . . ?
C65 C66 C61 120.4(7) . . ?
C61A C66A C65A 120.2(15) . . ?
C72 C71 P1 120.2(3) . . ?
C72 C71 C76 119.6(4) . . ?
C72 C71 P1A 126.4(6) . . ?
C76 C71 P1 120.1(4) . . ?
C76 C71 P1A 113.2(5) . . ?
C73 C72 C71 119.7(4) . . ?
C74 C73 C72 120.5(5) . . ?
C75 C74 C73 119.9(4) . . ?
C74 C75 C76 121.0(4) . . ?
C75 C76 C71 119.3(4) . . ?
C62A C61A P1A 116.6(12) . . ?
C66A C61A C62A 120.8(15) . . ?
C66A C61A P1A 122.6(12) . . ?
C71 P1A Ru1 114.5(8) . . ?
C71 P1A C51A 100.2(9) . . ?
C61A P1A Ru1 121.0(8) . . ?
C61A P1A C71 101.3(8) . . ?
C61A P1A C51A 99.7(10) . . ?
C51A P1A Ru1 116.9(9) . . ?
C52A C51A P1A 120.4(14) . . ?
C52A C51A C56A 118(2) . . ?
C56A C51A P1A 121.2(15) . . ?
C51A C52A C53A 126(2) . . ?
C54A C53A C52A 112.8(19) . . ?
C53A C54A C55A 123(2) . . ?
C56A C55A C54A 121(2) . . ?
C55A C56A C51A 117.7(19) . . ?

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
Ru1 S1 C1 C2 108.4(4) . . . . ?
Ru1 S1 C1 C6 -75.4(4) . . . . ?
Ru1 S2 C11 C12 89.2(3) . . . . ?
Ru1 S2 C11 C16 -96.7(3) . . . . ?
Ru1 S3 C31 C32 76.3(4) . . . . ?
Ru1 S3 C31 C36 -111.2(3) . . . . ?
Ru1 P1 C51 C52 66.7(5) . . . . ?
Ru1 P1 C51 C56 -113.3(5) . . . . ?
Ru1 P1 C61 C62 8.1(8) . . . . ?
Ru1 P1 C61 C66 -166.5(5) . . . . ?
Ru1 P1 C71 C72 -145.5(3) . . . . ?
Ru1 P1 C71 C76 38.3(4) . . . . ?
Ru1 P1A C51A C52A 36.5(17) . . . . ?
Ru1 P1A C51A C56A -148.3(15) . . . . ?
S1 C1 C2 C3 176.2(5) . . . . ?
S1 C1 C6 C5 -173.9(4) . . . . ?
S2 Ru1 N1 S1 86.77(16) . . . . ?
S2 C11 C12 C13 176.7(3) . . . . ?
S2 C11 C12 C17 1.3(5) . . . . ?
S2 C11 C16 C15 -177.2(3) . . . . ?
S2 C11 C16 C23 -2.5(5) . . . . ?
S3 Ru1 N1 S1 -93.26(15) . . . . ?
S3 C31 C32 C33 170.2(3) . . . . ?
S3 C31 C32 C37 -7.1(6) . . . . ?
S3 C31 C36 C35 -171.8(4) . . . . ?
S3 C31 C36 C43 0.9(7) . . . . ?
P1 Ru1 N1 S1 174.64(16) . . . . ?
P1 C51 C52 C53 179.6(5) . . . . ?
P1 C51 C56 C55 -179.5(5) . . . . ?
P1 C61 C62 C63 -178.0(6) . . . . ?
P1 C61 C66 C65 178.3(6) . . . . ?
P1 C71 C72 C73 -174.6(4) . . . . ?
P1 C71 C76 C75 173.6(4) . . . . ?
O1 Ru1 N1 S1 -1.10(13) . . . . ?
O1 S1 N1 Ru1 1.64(19) . . . . ?
O1 S1 C1 C2 172.7(4) . . . . ?
O1 S1 C1 C6 -11.0(5) . . . . ?
O2 S1 O1 Ru1 124.13(17) . . . . ?
O2 S1 N1 Ru1 -125.57(19) . . . . ?
O2 S1 C1 C2 -61.8(4) . . . . ?
O2 S1 C1 C6 114.4(4) . . . . ?
N1 S1 O1 Ru1 -1.35(16) . . . . ?
N1 S1 C1 C2 60.5(4) . . . . ?
N1 S1 C1 C6 -123.2(4) . . . . ?
C1 S1 O1 Ru1 -116.61(17) . . . . ?
C1 S1 N1 Ru1 116.64(18) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C1 C6 C5 2.3(8) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C2 C3 C4 C7 -178.2(7) . . . . ?
C3 C4 C5 C6 2.2(11) . . . . ?
C4 C5 C6 C1 -3.4(9) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C7 C4 C5 C6 -179.4(7) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C11 C12 C17 C18 86.6(5) . . . . ?
C11 C12 C17 C19 -149.2(4) . . . . ?
C11 C16 C23 C24 -81.6(5) . . . . ?
C11 C16 C23 C27 154.5(4) . . . . ?
C12 C11 C16 C15 -3.1(6) . . . . ?
C12 C11 C16 C23 171.6(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C12 C13 C14 C20 178.8(4) . . . . ?
C13 C12 C17 C18 -88.7(5) . . . . ?
C13 C12 C17 C19 35.5(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C13 C14 C20 C21 73.4(6) . . . . ?
C13 C14 C20 C22 -160.9(5) . . . . ?
C14 C15 C16 C11 1.3(6) . . . . ?
C14 C15 C16 C23 -173.3(4) . . . . ?
C15 C14 C20 C21 -106.9(5) . . . . ?
C15 C14 C20 C22 18.9(7) . . . . ?
C15 C16 C23 C24 92.9(5) . . . . ?
C15 C16 C23 C27 -31.0(6) . . . . ?
C16 C11 C12 C13 2.8(6) . . . . ?
C16 C11 C12 C17 -172.6(4) . . . . ?
C17 C12 C13 C14 174.6(4) . . . . ?
C20 C14 C15 C16 -179.1(4) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C31 C32 C37 C38 -123.2(5) . . . . ?
C31 C32 C37 C39 114.2(5) . . . . ?
C31 C36 C43 C44 -111.9(6) . . . . ?
C31 C36 C43 C45 125.0(5) . . . . ?
C32 C31 C36 C35 0.9(7) . . . . ?
C32 C31 C36 C43 173.7(5) . . . . ?
C32 C33 C34 C35 2.7(7) . . . . ?
C32 C33 C34 C40 -174.0(4) . . . . ?
C33 C32 C37 C38 59.4(5) . . . . ?
C33 C32 C37 C39 -63.2(6) . . . . ?
C33 C34 C35 C36 -3.8(7) . . . . ?
C33 C34 C40 C41 118.8(5) . . . . ?
C33 C34 C40 C42 -117.9(5) . . . . ?
C34 C35 C36 C31 2.0(8) . . . . ?
C34 C35 C36 C43 -171.3(5) . . . . ?
C35 C34 C40 C41 -57.8(6) . . . . ?
C35 C34 C40 C42 65.5(6) . . . . ?
C35 C36 C43 C44 61.0(7) . . . . ?
C35 C36 C43 C45 -62.1(7) . . . . ?
C36 C31 C32 C33 -2.0(6) . . . . ?
C36 C31 C32 C37 -179.4(4) . . . . ?
C37 C32 C33 C34 177.8(4) . . . . ?
C40 C34 C35 C36 172.9(5) . . . . ?
C51 P1 C61 C62 -120.3(7) . . . . ?
C51 P1 C61 C66 65.1(7) . . . . ?
C51 P1 C71 C72 -17.2(5) . . . . ?
C51 P1 C71 C76 166.5(4) . . . . ?
C51 C52 C53 C54 0.5(9) . . . . ?
C52 C51 C56 C55 0.6(9) . . . . ?
C52 C53 C54 C55 -0.6(10) . . . . ?
C53 C54 C55 C56 0.6(10) . . . . ?
C54 C55 C56 C51 -0.7(10) . . . . ?
C56 C51 C52 C53 -0.5(9) . . . . ?
C61 P1 C51 C52 -166.9(5) . . . . ?
C61 P1 C51 C56 13.2(6) . . . . ?
C61 P1 C71 C72 91.5(5) . . . . ?
C61 P1 C71 C76 -84.8(4) . . . . ?
C61 C62 C63 C64 0.9(12) . . . . ?
C62 C61 C66 C65 3.4(11) . . . . ?
C62 C63 C64 C65 1.4(13) . . . . ?
C62A C63A C64A C65A 10(3) . . . . ?
C62A C61A P1A Ru1 57.4(18) . . . . ?
C62A C61A P1A C71 -174.8(14) . . . . ?
C62A C61A P1A C51A -72.2(17) . . . . ?
C63 C64 C65 C66 -1.3(13) . . . . ?
C63A C62A C61A C66A -1(3) . . . . ?
C63A C62A C61A P1A 177.1(17) . . . . ?
C63A C64A C65A C66A -9(3) . . . . ?
C64 C65 C66 C61 -1.2(12) . . . . ?
C64A C65A C66A C61A 2(3) . . . . ?
C65A C66A C61A C62A 3(3) . . . . ?
C65A C66A C61A P1A -175.7(15) . . . . ?
C66 C61 C62 C63 -3.3(12) . . . . ?
C66A C61A P1A Ru1 -124.1(14) . . . . ?
C66A C61A P1A C71 3.7(17) . . . . ?
C66A C61A P1A C51A 106.3(16) . . . . ?
C71 P1 C51 C52 -58.8(6) . . . . ?
C71 P1 C51 C56 121.3(5) . . . . ?
C71 P1 C61 C62 130.2(7) . . . . ?
C71 P1 C61 C66 -44.4(7) . . . . ?
C71 C72 C73 C74 0.1(9) . . . . ?
C71 P1A C51A C52A -87.7(14) . . . . ?
C71 P1A C51A C56A 87.5(17) . . . . ?
C72 C71 C76 C75 -2.7(7) . . . . ?
C72 C71 P1A Ru1 -138.2(5) . . . . ?
C72 C71 P1A C61A 89.9(9) . . . . ?
C72 C71 P1A C51A -12.3(11) . . . . ?
C72 C73 C74 C75 -1.0(10) . . . . ?
C73 C74 C75 C76 -0.1(10) . . . . ?
C74 C75 C76 C71 1.9(9) . . . . ?
C76 C71 C72 C73 1.7(7) . . . . ?
C76 C71 P1A Ru1 52.0(7) . . . . ?
C76 C71 P1A C61A -79.8(9) . . . . ?
C76 C71 P1A C51A 178.0(7) . . . . ?
C61A C62A C63A C64A -5(3) . . . . ?
C61A P1A C51A C52A 168.8(13) . . . . ?
C61A P1A C51A C56A -16.0(19) . . . . ?
P1A Ru1 N1 S1 175.4(4) . . . . ?
P1A C71 C72 C73 -167.4(7) . . . . ?
P1A C71 C76 C75 167.8(6) . . . . ?
P1A C51A C52A C53A 176.7(17) . . . . ?
P1A C51A C56A C55A -176.8(17) . . . . ?
C51A C52A C53A C54A 4.1(18) . . . . ?
C52A C51A C56A C55A -1(3) . . . . ?
C52A C53A C54A C55A -10(3) . . . . ?
C53A C54A C55A C56A 10(4) . . . . ?
C54A C55A C56A C51A -4(3) . . . . ?
C56A C51A C52A C53A 1.4(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ng26cult
_database_code_depnum_ccdc_archive 'CCDC 1857770'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C43 H44 N O2 P Ru S Se2, 0.75(C4 H8 O), 0.25(H2 O)'
_chemical_formula_sum            'C46 H50.50 N O3 P Ru S Se2'
_chemical_formula_weight         987.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9055(3)
_cell_length_b                   14.8954(7)
_cell_length_c                   15.8159(7)
_cell_angle_alpha                70.854(4)
_cell_angle_beta                 82.761(3)
_cell_angle_gamma                72.261(3)
_cell_volume                     2098.80(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1940
_cell_measurement_theta_min      4.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1001
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0332

_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11466

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.994
_diffrn_reflns_theta_min         5.044
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   29.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -100.0000  -11.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -92.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  125.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  120.0000 32
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0505361000
_diffrn_orient_matrix_UB_12      0.1000863000
_diffrn_orient_matrix_UB_13      -0.0732314000
_diffrn_orient_matrix_UB_21      -0.0128156000
_diffrn_orient_matrix_UB_22      -0.0544474000
_diffrn_orient_matrix_UB_23      -0.0650017000
_diffrn_orient_matrix_UB_31      -0.1548157000
_diffrn_orient_matrix_UB_32      0.0056621000
_diffrn_orient_matrix_UB_33      0.0324407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6762
_reflns_number_total             7294
_reflns_odcompleteness_completeness 70.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+0.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1S(0.75) C2S(0.75) H2SA(0.75) H2SB(0.75) C3S(0.75) H3SA(0.75)
 H3SB(0.75) C4S(0.75) H4SA(0.75) H4SB(0.75) C5S(0.75) H5SA(0.75) H5SB(0.75)
 O1W(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C15(H15), C23(H23), C25(H25),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.18857(2) 0.23287(2) 0.23932(2) 0.02859(9) Uani 1 1 d . . . . .
Se1 Se 0.28072(3) 0.36733(2) 0.21225(2) 0.03371(10) Uani 1 1 d . . . . .
Se2 Se 0.31286(3) 0.07712(2) 0.33188(2) 0.03208(10) Uani 1 1 d . . . . .
S1 S 0.09435(8) 0.21958(5) 0.09717(5) 0.03123(16) Uani 1 1 d . . . . .
P1 P 0.05497(8) 0.27196(5) 0.35641(5) 0.02928(16) Uani 1 1 d . . . . .
O1 O 0.2477(2) 0.20542(16) 0.10634(14) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.0350(2) 0.28367(16) 0.01266(15) 0.0374(5) Uani 1 1 d . . . . .
N1 N 0.0195(3) 0.25162(19) 0.18335(17) 0.0330(5) Uani 1 1 d . . . . .
C1 C 0.0722(3) 0.1018(2) 0.1116(2) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.1769(3) 0.0341(2) 0.0789(2) 0.0357(6) Uani 1 1 d . . . . .
H2 H 0.2625 0.0488 0.0531 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1546(4) -0.0554(2) 0.0845(2) 0.0370(7) Uani 1 1 d . . . . .
H3 H 0.2250 -0.1016 0.0612 0.044 Uiso 1 1 calc R . . . .
C4 C 0.0304(4) -0.0784(2) 0.1237(2) 0.0360(7) Uani 1 1 d . . . . .
C5 C -0.0717(3) -0.0091(2) 0.1560(2) 0.0366(7) Uani 1 1 d . . . . .
H5 H -0.1568 -0.0239 0.1830 0.044 Uiso 1 1 calc R . . . .
C6 C -0.0520(3) 0.0814(2) 0.1496(2) 0.0357(7) Uani 1 1 d . . . . .
H6 H -0.1233 0.1285 0.1712 0.043 Uiso 1 1 calc R . . . .
C7 C 0.0071(4) -0.1764(3) 0.1322(3) 0.0432(8) Uani 1 1 d . . . . .
H7A H 0.0473 -0.1963 0.0791 0.065 Uiso 1 1 calc GR . . . .
H7B H -0.0948 -0.1699 0.1373 0.065 Uiso 1 1 calc GR . . . .
H7C H 0.0535 -0.2266 0.1857 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.4003(3) 0.3744(2) 0.1054(2) 0.0316(6) Uani 1 1 d . . . . .
C12 C 0.3374(3) 0.4179(2) 0.0220(2) 0.0345(6) Uani 1 1 d . . . . .
C13 C 0.4269(4) 0.4202(2) -0.0540(2) 0.0381(7) Uani 1 1 d . . . . .
H13 H 0.3863 0.4489 -0.1114 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5729(4) 0.3821(2) -0.0482(2) 0.0396(7) Uani 1 1 d . . . . .
C15 C 0.6322(4) 0.3450(2) 0.0352(2) 0.0394(7) Uani 1 1 d . . . . .
H15 H 0.7324 0.3208 0.0396 0.047 Uiso 1 1 calc R . . . .
C16 C 0.5476(3) 0.3423(2) 0.1132(2) 0.0353(7) Uani 1 1 d . . . . .
C17 C 0.1807(4) 0.4661(2) 0.0109(2) 0.0389(7) Uani 1 1 d . . . . .
H17A H 0.1618 0.5023 -0.0524 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.1481 0.5122 0.0462 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.1303 0.4151 0.0316 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.6651(4) 0.3831(3) -0.1319(3) 0.0489(8) Uani 1 1 d . . . . .
H18A H 0.7562 0.3914 -0.1231 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.6177 0.4380 -0.1824 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.6814 0.3204 -0.1445 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.6166(4) 0.3110(3) 0.2019(2) 0.0411(7) Uani 1 1 d . . . . .
H19A H 0.7199 0.2922 0.1930 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.5876 0.2543 0.2430 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.5873 0.3661 0.2272 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.4015(3) -0.0045(2) 0.2553(2) 0.0313(6) Uani 1 1 d . . . . .
C22 C 0.3569(3) -0.0891(2) 0.2681(2) 0.0339(6) Uani 1 1 d . . . . .
C23 C 0.4244(3) -0.1523(2) 0.2177(2) 0.0352(6) Uani 1 1 d . . . . .
H23 H 0.3983 -0.2114 0.2282 0.042 Uiso 1 1 calc R . . . .
C24 C 0.5285(3) -0.1319(2) 0.1527(2) 0.0342(6) Uani 1 1 d . . . . .
C25 C 0.5687(3) -0.0466(2) 0.1407(2) 0.0342(6) Uani 1 1 d . . . . .
H25 H 0.6392 -0.0313 0.0962 0.041 Uiso 1 1 calc R . . . .
C26 C 0.5085(3) 0.0174(2) 0.1921(2) 0.0331(6) Uani 1 1 d . . . . .
C27 C 0.2348(4) -0.1114(3) 0.3301(2) 0.0399(7) Uani 1 1 d . . . . .
H27A H 0.1472 -0.0594 0.3086 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.2527 -0.1138 0.3905 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.2252 -0.1754 0.3316 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.5924(4) -0.1980(3) 0.0950(2) 0.0419(7) Uani 1 1 d . . . . .
H28A H 0.5686 -0.2609 0.1212 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.6956 -0.2106 0.0915 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.5544 -0.1656 0.0347 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.5616(3) 0.1050(2) 0.1786(2) 0.0374(7) Uani 1 1 d . . . . .
H29A H 0.6114 0.0957 0.2319 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.4814 0.1649 0.1686 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.6269 0.1117 0.1264 0.056 Uiso 1 1 calc GR . . . .
C31 C -0.0969(3) 0.2205(2) 0.3832(2) 0.0324(6) Uani 1 1 d . . . . .
C32 C -0.0759(4) 0.1213(3) 0.3915(2) 0.0397(7) Uani 1 1 d . . . . .
H32 H 0.0160 0.0820 0.3807 0.048 Uiso 1 1 calc R . . . .
C33 C -0.1875(4) 0.0792(3) 0.4153(3) 0.0432(8) Uani 1 1 d . . . . .
H33 H -0.1719 0.0112 0.4216 0.052 Uiso 1 1 calc R . . . .
C34 C -0.3224(4) 0.1372(3) 0.4298(2) 0.0397(7) Uani 1 1 d . . . . .
H34 H -0.3996 0.1090 0.4456 0.048 Uiso 1 1 calc R . . . .
C35 C -0.3435(4) 0.2350(3) 0.4213(2) 0.0412(7) Uani 1 1 d . . . . .
H35 H -0.4357 0.2743 0.4316 0.049 Uiso 1 1 calc R . . . .
C36 C -0.2317(3) 0.2776(2) 0.3977(2) 0.0366(7) Uani 1 1 d . . . . .
H36 H -0.2477 0.3456 0.3916 0.044 Uiso 1 1 calc R . . . .
C41 C 0.1358(3) 0.2330(2) 0.4649(2) 0.0310(6) Uani 1 1 d . . . . .
C42 C 0.0558(3) 0.2098(2) 0.5438(2) 0.0351(6) Uani 1 1 d . . . . .
H42 H -0.0412 0.2137 0.5412 0.042 Uiso 1 1 calc R . . . .
C43 C 0.1170(4) 0.1810(2) 0.6264(2) 0.0382(7) Uani 1 1 d . . . . .
H43 H 0.0614 0.1659 0.6799 0.046 Uiso 1 1 calc R . . . .
C44 C 0.2584(4) 0.1742(2) 0.6310(2) 0.0379(7) Uani 1 1 d . . . . .
H44 H 0.3005 0.1537 0.6875 0.045 Uiso 1 1 calc R . . . .
C45 C 0.3385(4) 0.1974(3) 0.5527(2) 0.0424(7) Uani 1 1 d . . . . .
H45 H 0.4355 0.1933 0.5556 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2774(4) 0.2269(3) 0.4700(2) 0.0392(7) Uani 1 1 d . . . . .
H46 H 0.3329 0.2429 0.4166 0.047 Uiso 1 1 calc R . . . .
C51 C -0.0255(3) 0.4055(2) 0.3316(2) 0.0333(6) Uani 1 1 d . . . . .
C52 C -0.0275(5) 0.4565(3) 0.3908(2) 0.0486(9) Uani 1 1 d . . . . .
H52 H 0.0126 0.4220 0.4480 0.058 Uiso 1 1 calc R . . . .
C53 C -0.0881(6) 0.5582(3) 0.3666(3) 0.0607(11) Uani 1 1 d . . . . .
H53 H -0.0909 0.5927 0.4080 0.073 Uiso 1 1 calc R . . . .
C54 C -0.1442(5) 0.6098(3) 0.2834(3) 0.0513(9) Uani 1 1 d . . . . .
H54 H -0.1840 0.6795 0.2671 0.062 Uiso 1 1 calc R . . . .
C55 C -0.1421(4) 0.5595(3) 0.2240(3) 0.0455(8) Uani 1 1 d . . . . .
H55 H -0.1811 0.5946 0.1665 0.055 Uiso 1 1 calc R . . . .
C56 C -0.0834(4) 0.4577(3) 0.2477(2) 0.0412(7) Uani 1 1 d . . . . .
H56 H -0.0826 0.4234 0.2064 0.049 Uiso 1 1 calc R . . . .
O1S O 0.4716(7) 0.4759(5) 0.3633(5) 0.1060(19) Uiso 0.75 1 d . . P A 1
C2S C 0.3290(9) 0.5010(6) 0.3914(6) 0.083(2) Uiso 0.75 1 d . . P A 1
H2SA H 0.2701 0.4902 0.3515 0.099 Uiso 0.75 1 calc R . P A 1
H2SB H 0.3173 0.4580 0.4530 0.099 Uiso 0.75 1 calc R . P A 1
C3S C 0.2842(9) 0.5991(6) 0.3896(6) 0.083(2) Uiso 0.75 1 d . . P A 1
H3SA H 0.2126 0.6093 0.4377 0.099 Uiso 0.75 1 calc R . P A 1
H3SB H 0.2447 0.6433 0.3310 0.099 Uiso 0.75 1 calc R . P A 1
C4S C 0.4216(9) 0.6153(7) 0.4052(6) 0.088(2) Uiso 0.75 1 d . . P A 1
H4SA H 0.4190 0.6861 0.3808 0.106 Uiso 0.75 1 calc R . P A 1
H4SB H 0.4426 0.5912 0.4697 0.106 Uiso 0.75 1 calc R . P A 1
C5S C 0.5228(10) 0.5570(7) 0.3567(6) 0.092(2) Uiso 0.75 1 d . . P A 1
H5SA H 0.5305 0.5965 0.2932 0.110 Uiso 0.75 1 calc R . P A 1
H5SB H 0.6175 0.5334 0.3832 0.110 Uiso 0.75 1 calc R . P A 1
O1W O 0.467(2) 0.5206(17) 0.5077(17) 0.109(6) Uiso 0.25 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Se1 2.3411(4) . ?
Ru1 Se2 2.3509(4) . ?
Ru1 S1 2.6265(7) . ?
Ru1 P1 2.2671(8) . ?
Ru1 O1 2.245(2) . ?
Ru1 N1 1.895(2) . ?
Se1 C11 1.930(3) . ?
Se2 C21 1.941(3) . ?
S1 O1 1.488(2) . ?
S1 O2 1.436(2) . ?
S1 N1 1.610(3) . ?
S1 C1 1.772(3) . ?
P1 C31 1.833(3) . ?
P1 C41 1.825(3) . ?
P1 C51 1.829(3) . ?
C1 C2 1.389(5) . ?
C1 C6 1.374(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.389(5) . ?
C4 C7 1.506(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C12 1.396(4) . ?
C11 C16 1.398(4) . ?
C12 C13 1.397(5) . ?
C12 C17 1.504(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 C15 1.382(5) . ?
C14 C18 1.508(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(5) . ?
C16 C19 1.506(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.404(5) . ?
C21 C26 1.399(4) . ?
C22 C23 1.393(5) . ?
C22 C27 1.506(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(5) . ?
C24 C25 1.393(5) . ?
C24 C28 1.506(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(5) . ?
C26 C29 1.494(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.391(5) . ?
C31 C36 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(5) . ?
C36 H36 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(5) . ?
C46 H46 0.9500 . ?
C51 C52 1.381(5) . ?
C51 C56 1.391(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(5) . ?
C56 H56 0.9500 . ?
O1S C2S 1.401(10) . ?
O1S C5S 1.415(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.383(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.514(11) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.436(12) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O1W O1W 0.83(4) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ru1 Se2 118.827(14) . . ?
Se1 Ru1 S1 114.68(2) . . ?
Se2 Ru1 S1 111.88(2) . . ?
P1 Ru1 Se1 90.66(2) . . ?
P1 Ru1 Se2 92.17(2) . . ?
P1 Ru1 S1 126.26(3) . . ?
O1 Ru1 Se1 98.06(6) . . ?
O1 Ru1 Se2 98.62(6) . . ?
O1 Ru1 S1 34.45(6) . . ?
O1 Ru1 P1 160.62(6) . . ?
N1 Ru1 Se1 119.23(8) . . ?
N1 Ru1 Se2 121.92(8) . . ?
N1 Ru1 S1 37.50(8) . . ?
N1 Ru1 P1 88.84(8) . . ?
N1 Ru1 O1 71.80(10) . . ?
C11 Se1 Ru1 107.85(9) . . ?
C21 Se2 Ru1 107.39(9) . . ?
O1 S1 Ru1 58.61(9) . . ?
O1 S1 N1 104.13(13) . . ?
O1 S1 C1 107.38(14) . . ?
O2 S1 Ru1 138.73(10) . . ?
O2 S1 O1 116.02(13) . . ?
O2 S1 N1 115.36(14) . . ?
O2 S1 C1 106.92(13) . . ?
N1 S1 Ru1 45.78(9) . . ?
N1 S1 C1 106.42(14) . . ?
C1 S1 Ru1 113.62(10) . . ?
C31 P1 Ru1 112.13(10) . . ?
C41 P1 Ru1 119.42(10) . . ?
C41 P1 C31 102.90(14) . . ?
C41 P1 C51 104.89(14) . . ?
C51 P1 Ru1 112.02(11) . . ?
C51 P1 C31 103.99(14) . . ?
S1 O1 Ru1 86.94(10) . . ?
S1 N1 Ru1 96.72(13) . . ?
C2 C1 S1 119.3(2) . . ?
C6 C1 S1 119.4(2) . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C7 120.4(3) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 Se1 119.0(2) . . ?
C12 C11 C16 121.6(3) . . ?
C16 C11 Se1 119.3(2) . . ?
C11 C12 C13 117.5(3) . . ?
C11 C12 C17 123.0(3) . . ?
C13 C12 C17 119.4(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C18 120.4(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C18 120.9(3) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.3(3) . . ?
C11 C16 C19 122.1(3) . . ?
C15 C16 C19 119.5(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 Se2 116.9(2) . . ?
C26 C21 Se2 121.9(2) . . ?
C26 C21 C22 121.1(3) . . ?
C21 C22 C27 122.9(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C27 118.8(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 C28 121.1(3) . . ?
C25 C24 C28 121.0(3) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 118.2(3) . . ?
C21 C26 C29 122.6(3) . . ?
C25 C26 C29 119.2(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 P1 119.4(2) . . ?
C36 C31 P1 121.3(2) . . ?
C36 C31 C32 119.2(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.8(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C41 P1 120.4(2) . . ?
C46 C41 P1 120.5(2) . . ?
C46 C41 C42 119.1(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.4(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C51 P1 123.2(3) . . ?
C52 C51 C56 119.0(3) . . ?
C56 C51 P1 117.8(2) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C2S O1S C5S 106.5(7) . . ?
O1S C2S H2SA 109.6 . . ?
O1S C2S H2SB 109.6 . . ?
H2SA C2S H2SB 108.1 . . ?
C3S C2S O1S 110.2(7) . . ?
C3S C2S H2SA 109.6 . . ?
C3S C2S H2SB 109.6 . . ?
C2S C3S H3SA 111.5 . . ?
C2S C3S H3SB 111.5 . . ?
C2S C3S C4S 101.4(7) . . ?
H3SA C3S H3SB 109.3 . . ?
C4S C3S H3SA 111.5 . . ?
C4S C3S H3SB 111.5 . . ?
C3S C4S H4SA 111.4 . . ?
C3S C4S H4SB 111.4 . . ?
H4SA C4S H4SB 109.3 . . ?
C5S C4S C3S 101.9(7) . . ?
C5S C4S H4SA 111.4 . . ?
C5S C4S H4SB 111.4 . . ?
O1S C5S C4S 106.0(8) . . ?
O1S C5S H5SA 110.5 . . ?
O1S C5S H5SB 110.5 . . ?
C4S C5S H5SA 110.5 . . ?
C4S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ng46cult
_database_code_depnum_ccdc_archive 'CCDC 1918146'
loop_
_audit_author_name
_audit_author_address
'Herman H.-Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H62 Cl O P Ru S2'
_chemical_formula_sum            'C48 H62 Cl O P Ru S2'
_chemical_formula_weight         886.58
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6919(3)
_cell_length_b                   14.1709(4)
_cell_length_c                   17.7259(6)
_cell_angle_alpha                78.473(3)
_cell_angle_beta                 82.579(3)
_cell_angle_gamma                72.678(3)
_cell_volume                     2270.91(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8624
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      75.5810
_cell_measurement_theta_min      4.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0260

_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12355

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 121.00   1.00    4.00    --  110.57-125.00 150.00   85
  2  ω    -70.00  32.00   1.00    2.00    --  -40.57  57.00 -30.00  102
  3  ω    -70.00  33.00   1.00    2.00    --  -40.57  57.00-150.00  103
  4  ω    -74.00  38.00   1.00    2.00    --  -40.57  77.00  60.00  112
  5  ω     36.00 108.00   1.00    4.00    --  110.57 -94.00 -30.00   72
  6  ω     37.00 137.00   1.00    4.00    --  110.57 -45.00 -60.00  100
  7  ω     80.00 178.00   1.00    4.00    --  110.57  30.00-120.00   98
  8  ω    101.00 173.00   1.00    4.00    --  110.57 125.00 -90.00   72
  9  ω     80.00 178.00   1.00    4.00    --  110.57  30.00 -30.00   98
 10  ω     41.00 106.00   1.00    4.00    --  110.57 -45.00-180.00   65
 11  ω     28.00 108.00   1.00    4.00    --  110.57 -94.00-150.00   80
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1497230000
_diffrn_orient_matrix_UB_12      0.0162928000
_diffrn_orient_matrix_UB_13      -0.0280377000
_diffrn_orient_matrix_UB_21      -0.0005798000
_diffrn_orient_matrix_UB_22      -0.0420296000
_diffrn_orient_matrix_UB_23      -0.0736411000
_diffrn_orient_matrix_UB_31      -0.0739004000
_diffrn_orient_matrix_UB_32      0.1064156000
_diffrn_orient_matrix_UB_33      -0.0412595000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7469
_reflns_number_total             7932
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.7090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C32A-C30A = C31A-C30A
 1.52 with sigma of 0.02
 C32-C30 = C31-C30
 1.52 with sigma of 0.02
3. Others
 Fixed Sof: C30(0.7) H30(0.7) C30A(0.3) H30A(0.3) C31(0.55) H31A(0.55)
 H31B(0.55) H31C(0.55) C31A(0.45) H31D(0.45) H31E(0.45) H31F(0.45) C32(0.55)
 H32A(0.55) H32B(0.55) H32C(0.55) C32A(0.45) H32D(0.45) H32E(0.45) H32F(0.45)
4.a Riding coordinates:
 O1(H1)
4.b Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C27(H27), C30(H30), C30A(H30A), C33(H33)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C23(H23), C25(H25), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C32(H32A,H32B,H32C),
 C32A(H32D,H32E,H32F), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33875(2) 0.29474(2) 0.23265(2) 0.02143(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28916(6) 0.17249(4) 0.17284(3) 0.03644(11) Uani 1 1 d . . . . .
S1 S 0.40390(5) 0.19118(3) 0.33996(3) 0.02503(9) Uani 1 1 d . . . . .
S2 S 0.50540(5) 0.32684(3) 0.14368(3) 0.02766(10) Uani 1 1 d . . . . .
P1 P 0.34784(5) 0.43089(3) 0.28609(3) 0.02076(9) Uani 1 1 d . . . . .
O1 O 0.13884(15) 0.36435(10) 0.22178(8) 0.0334(3) Uani 1 1 d . . . . .
H1 H 0.0784 0.3429 0.2032 0.050 Uiso 1 1 d R . . . .
C1 C 0.3850(2) 0.06750(13) 0.34877(10) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.2468(2) 0.05215(14) 0.35850(11) 0.0267(4) Uani 1 1 d . . . . .
C3 C 0.2365(2) -0.04586(14) 0.37767(11) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.1442 -0.0566 0.3849 0.036 Uiso 1 1 calc R . . . .
C4 C 0.3578(2) -0.12819(14) 0.38645(12) 0.0307(4) Uani 1 1 d . . . . .
C5 C 0.4927(2) -0.11074(14) 0.37564(12) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.5757 -0.1660 0.3810 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5105(2) -0.01461(14) 0.35718(11) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.1072(2) 0.13777(14) 0.35269(12) 0.0301(4) Uani 1 1 d . . . . .
H7 H 0.1321 0.1985 0.3236 0.036 Uiso 1 1 calc R . . . .
C8 C -0.0037(3) 0.11770(18) 0.30861(16) 0.0466(6) Uani 1 1 d . . . . .
H8A H 0.0413 0.1003 0.2592 0.070 Uiso 1 1 calc GR . . . .
H8B H -0.0849 0.1774 0.3002 0.070 Uiso 1 1 calc GR . . . .
H8C H -0.0378 0.0627 0.3384 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.0443(3) 0.15913(18) 0.43286(14) 0.0455(5) Uani 1 1 d . . . . .
H9A H 0.0158 0.1015 0.4622 0.068 Uiso 1 1 calc GR . . . .
H9B H -0.0397 0.2174 0.4282 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.1169 0.1721 0.4592 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.3469(2) -0.23473(15) 0.41121(14) 0.0401(5) Uani 1 1 d . . . . .
H10 H 0.4312 -0.2793 0.3859 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2106(3) -0.25058(18) 0.38823(17) 0.0534(6) Uani 1 1 d . . . . .
H11A H 0.1261 -0.2110 0.4149 0.080 Uiso 1 1 calc GR . . . .
H11B H 0.2143 -0.3210 0.4022 0.080 Uiso 1 1 calc GR . . . .
H11C H 0.2044 -0.2298 0.3329 0.080 Uiso 1 1 calc GR . . . .
C12 C 0.3577(3) -0.26505(17) 0.49799(16) 0.0503(6) Uani 1 1 d . . . . .
H12A H 0.4507 -0.2626 0.5109 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.3489 -0.3327 0.5141 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.2805 -0.2192 0.5243 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.6609(2) -0.00120(14) 0.35370(12) 0.0305(4) Uani 1 1 d . . . . .
H13 H 0.6638 0.0604 0.3164 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6869(3) 0.0138(2) 0.43321(14) 0.0487(6) Uani 1 1 d . . . . .
H14A H 0.6153 0.0733 0.4469 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.7832 0.0218 0.4319 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.6786 -0.0442 0.4713 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.7812(2) -0.08861(18) 0.32784(17) 0.0484(6) Uani 1 1 d . . . . .
H15A H 0.7897 -0.1477 0.3675 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.8723 -0.0713 0.3194 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.7581 -0.1023 0.2802 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.5316(2) 0.25972(15) 0.06585(11) 0.0284(4) Uani 1 1 d . . . . .
C22 C 0.6576(2) 0.17959(16) 0.06012(12) 0.0326(4) Uani 1 1 d . . . . .
C23 C 0.6776(3) 0.1294(2) -0.00172(15) 0.0464(6) Uani 1 1 d . . . . .
H23 H 0.7616 0.0759 -0.0061 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5795(3) 0.1550(2) -0.05701(16) 0.0560(7) Uani 1 1 d . . . . .
C25 C 0.4588(3) 0.2377(2) -0.05178(14) 0.0482(6) Uani 1 1 d . . . . .
H25 H 0.3943 0.2583 -0.0910 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4303(2) 0.29060(17) 0.00899(12) 0.0340(4) Uani 1 1 d . . . . .
C27 C 0.7724(2) 0.14857(17) 0.11852(12) 0.0371(5) Uani 1 1 d . . . . .
H27 H 0.7215 0.1611 0.1692 0.045 Uiso 1 1 calc R . . . .
C28 C 0.8747(4) 0.2136(3) 0.09816(19) 0.0722(10) Uani 1 1 d . . . . .
H28A H 0.9283 0.2021 0.0491 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.9419 0.1969 0.1381 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.8196 0.2836 0.0942 0.108 Uiso 1 1 calc GR . . . .
C29 C 0.8563(4) 0.0386(2) 0.1281(2) 0.0731(9) Uani 1 1 d . . . . .
H29A H 0.7890 -0.0020 0.1375 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.9158 0.0218 0.1715 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.9178 0.0254 0.0815 0.110 Uiso 1 1 calc GR . . . .
C30 C 0.6061(4) 0.0846(3) -0.1168(2) 0.0440(8) Uiso 0.7 1 d D . P A 1
H30 H 0.6527 0.0140 -0.0944 0.053 Uiso 0.7 1 calc R . P A 1
C30A C 0.5983(8) 0.1328(7) -0.1417(5) 0.0420(17) Uiso 0.3 1 d D . P A 2
H30A H 0.5665 0.1962 -0.1785 0.050 Uiso 0.3 1 calc R . P A 2
C31 C 0.7015(7) 0.1247(5) -0.1842(4) 0.0672(14) Uiso 0.55 1 d D . P A 1
H31A H 0.7190 0.0841 -0.2244 0.101 Uiso 0.55 1 calc GR . P A 1
H31B H 0.7932 0.1215 -0.1660 0.101 Uiso 0.55 1 calc GR . P A 1
H31C H 0.6526 0.1937 -0.2048 0.101 Uiso 0.55 1 calc GR . P A 1
C31A C 0.4801(7) 0.0659(5) -0.1339(4) 0.0520(16) Uiso 0.45 1 d D . P A 2
H31D H 0.5056 0.0241 -0.1735 0.078 Uiso 0.45 1 calc GR . P A 2
H31E H 0.3834 0.1109 -0.1402 0.078 Uiso 0.45 1 calc GR . P A 2
H31F H 0.4826 0.0239 -0.0834 0.078 Uiso 0.45 1 calc GR . P A 2
C32 C 0.4738(7) 0.0942(5) -0.1566(4) 0.0623(17) Uiso 0.55 1 d D . P A 1
H32A H 0.4025 0.0721 -0.1193 0.093 Uiso 0.55 1 calc GR . P A 1
H32B H 0.5000 0.0530 -0.1966 0.093 Uiso 0.55 1 calc GR . P A 1
H32C H 0.4333 0.1637 -0.1795 0.093 Uiso 0.55 1 calc GR . P A 1
C32A C 0.7473(6) 0.0794(5) -0.1631(4) 0.0497(13) Uiso 0.45 1 d D . P A 2
H32D H 0.8076 0.1246 -0.1707 0.075 Uiso 0.45 1 calc GR . P A 2
H32E H 0.7506 0.0543 -0.2106 0.075 Uiso 0.45 1 calc GR . P A 2
H32F H 0.7827 0.0235 -0.1223 0.075 Uiso 0.45 1 calc GR . P A 2
C33 C 0.2941(2) 0.37737(17) 0.01218(13) 0.0385(5) Uani 1 1 d . . . . .
H33 H 0.2738 0.3890 0.0663 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3156(3) 0.4732(2) -0.03766(17) 0.0574(7) Uani 1 1 d . . . . .
H34A H 0.3972 0.4883 -0.0213 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.2288 0.5281 -0.0322 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.3345 0.4643 -0.0913 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.1620(3) 0.3547(2) -0.0107(2) 0.0636(8) Uani 1 1 d . . . . .
H35A H 0.1707 0.3554 -0.0659 0.095 Uiso 1 1 calc GR . . . .
H35B H 0.0748 0.4052 0.0029 0.095 Uiso 1 1 calc GR . . . .
H35C H 0.1569 0.2891 0.0165 0.095 Uiso 1 1 calc GR . . . .
C41 C 0.2288(2) 0.54631(14) 0.23638(12) 0.0283(4) Uani 1 1 d . . . . .
C42 C 0.2605(3) 0.57671(17) 0.15839(14) 0.0474(6) Uani 1 1 d . . . . .
H42 H 0.3429 0.5387 0.1327 0.057 Uiso 1 1 calc R . . . .
C43 C 0.1719(4) 0.6625(2) 0.11806(17) 0.0625(8) Uani 1 1 d . . . . .
H43 H 0.1952 0.6834 0.0654 0.075 Uiso 1 1 calc R . . . .
C44 C 0.0493(3) 0.71726(19) 0.15532(19) 0.0611(8) Uani 1 1 d . . . . .
H44 H -0.0118 0.7751 0.1279 0.073 Uiso 1 1 calc R . . . .
C45 C 0.0162(3) 0.68737(18) 0.23256(18) 0.0536(7) Uani 1 1 d . . . . .
H45 H -0.0676 0.7248 0.2577 0.064 Uiso 1 1 calc R . . . .
C46 C 0.1062(2) 0.60200(15) 0.27359(14) 0.0374(5) Uani 1 1 d . . . . .
H46 H 0.0838 0.5822 0.3265 0.045 Uiso 1 1 calc R . . . .
C51 C 0.2833(2) 0.42576(13) 0.38803(11) 0.0259(4) Uani 1 1 d . . . . .
C52 C 0.1695(2) 0.38426(16) 0.41570(13) 0.0369(5) Uani 1 1 d . . . . .
H52 H 0.1254 0.3610 0.3817 0.044 Uiso 1 1 calc R . . . .
C53 C 0.1207(3) 0.37702(18) 0.49313(14) 0.0453(6) Uani 1 1 d . . . . .
H53 H 0.0435 0.3492 0.5115 0.054 Uiso 1 1 calc R . . . .
C54 C 0.1858(3) 0.41080(18) 0.54342(13) 0.0441(5) Uani 1 1 d . . . . .
H54 H 0.1545 0.4041 0.5962 0.053 Uiso 1 1 calc R . . . .
C55 C 0.2955(3) 0.45392(18) 0.51642(13) 0.0410(5) Uani 1 1 d . . . . .
H55 H 0.3374 0.4786 0.5504 0.049 Uiso 1 1 calc R . . . .
C56 C 0.3453(2) 0.46135(15) 0.43875(12) 0.0331(4) Uani 1 1 d . . . . .
H56 H 0.4213 0.4906 0.4206 0.040 Uiso 1 1 calc R . . . .
C61 C 0.5214(2) 0.45892(14) 0.28016(11) 0.0257(4) Uani 1 1 d . . . . .
C62 C 0.6475(2) 0.38071(15) 0.28990(13) 0.0346(4) Uani 1 1 d . . . . .
H62 H 0.6428 0.3140 0.3001 0.041 Uiso 1 1 calc R . . . .
C63 C 0.7804(2) 0.40034(18) 0.28464(15) 0.0434(5) Uani 1 1 d . . . . .
H63 H 0.8653 0.3469 0.2918 0.052 Uiso 1 1 calc R . . . .
C64 C 0.7891(2) 0.49788(19) 0.26891(14) 0.0425(5) Uani 1 1 d . . . . .
H64 H 0.8797 0.5109 0.2641 0.051 Uiso 1 1 calc R . . . .
C65 C 0.6647(3) 0.57579(17) 0.26031(14) 0.0420(5) Uani 1 1 d . . . . .
H65 H 0.6704 0.6423 0.2508 0.050 Uiso 1 1 calc R . . . .
C66 C 0.5306(2) 0.55741(15) 0.26560(13) 0.0346(4) Uani 1 1 d . . . . .
H66 H 0.4461 0.6113 0.2594 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3912(5) . ?
Ru1 S1 2.1940(5) . ?
Ru1 S2 2.1900(5) . ?
Ru1 P1 2.3412(4) . ?
Ru1 O1 1.9096(14) . ?
S1 C1 1.7899(18) . ?
S2 C21 1.7785(19) . ?
P1 C41 1.8292(19) . ?
P1 C51 1.8288(19) . ?
P1 C61 1.8260(19) . ?
O1 H1 0.8600 . ?
C1 C2 1.404(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.524(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.388(3) . ?
C4 C5 1.384(3) . ?
C4 C10 1.517(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.393(3) . ?
C6 C13 1.517(3) . ?
C7 H7 0.9900 . ?
C7 C8 1.528(3) . ?
C7 C9 1.523(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10 0.9900 . ?
C10 C11 1.521(3) . ?
C10 C12 1.521(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13 0.9900 . ?
C13 C14 1.529(3) . ?
C13 C15 1.527(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C21 C22 1.407(3) . ?
C21 C26 1.412(3) . ?
C22 C23 1.385(3) . ?
C22 C27 1.526(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.375(4) . ?
C24 C25 1.395(4) . ?
C24 C30 1.544(4) . ?
C24 C30A 1.571(8) . ?
C25 H25 0.9400 . ?
C25 C26 1.386(3) . ?
C26 C33 1.516(3) . ?
C27 H27 0.9900 . ?
C27 C28 1.510(4) . ?
C27 C29 1.515(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30 0.9900 . ?
C30 C31 1.537(7) . ?
C30 C32 1.501(7) . ?
C30A H30A 0.9900 . ?
C30A C31A 1.668(9) . ?
C30A C32A 1.458(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A H32E 0.9700 . ?
C32A H32F 0.9700 . ?
C33 H33 0.9900 . ?
C33 C34 1.520(3) . ?
C33 C35 1.529(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C41 C42 1.387(3) . ?
C41 C46 1.384(3) . ?
C42 H42 0.9400 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9400 . ?
C43 C44 1.380(4) . ?
C44 H44 0.9400 . ?
C44 C45 1.376(4) . ?
C45 H45 0.9400 . ?
C45 C46 1.392(3) . ?
C46 H46 0.9400 . ?
C51 C52 1.391(3) . ?
C51 C56 1.388(3) . ?
C52 H52 0.9400 . ?
C52 C53 1.387(3) . ?
C53 H53 0.9400 . ?
C53 C54 1.384(4) . ?
C54 H54 0.9400 . ?
C54 C55 1.368(3) . ?
C55 H55 0.9400 . ?
C55 C56 1.393(3) . ?
C56 H56 0.9400 . ?
C61 C62 1.387(3) . ?
C61 C66 1.395(3) . ?
C62 H62 0.9400 . ?
C62 C63 1.385(3) . ?
C63 H63 0.9400 . ?
C63 C64 1.380(3) . ?
C64 H64 0.9400 . ?
C64 C65 1.372(3) . ?
C65 H65 0.9400 . ?
C65 C66 1.388(3) . ?
C66 H66 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Cl1 94.873(17) . . ?
S1 Ru1 P1 91.063(16) . . ?
S2 Ru1 Cl1 95.086(17) . . ?
S2 Ru1 S1 119.479(18) . . ?
S2 Ru1 P1 88.618(16) . . ?
P1 Ru1 Cl1 170.312(18) . . ?
O1 Ru1 Cl1 84.73(4) . . ?
O1 Ru1 S1 119.54(5) . . ?
O1 Ru1 S2 120.76(5) . . ?
O1 Ru1 P1 85.69(4) . . ?
C1 S1 Ru1 116.63(6) . . ?
C21 S2 Ru1 113.69(6) . . ?
C41 P1 Ru1 109.34(6) . . ?
C51 P1 Ru1 114.59(6) . . ?
C51 P1 C41 104.96(9) . . ?
C61 P1 Ru1 118.37(6) . . ?
C61 P1 C41 103.79(9) . . ?
C61 P1 C51 104.49(9) . . ?
Ru1 O1 H1 125.1 . . ?
C2 C1 S1 120.24(14) . . ?
C2 C1 C6 120.68(17) . . ?
C6 C1 S1 118.42(14) . . ?
C1 C2 C7 123.12(16) . . ?
C3 C2 C1 118.44(17) . . ?
C3 C2 C7 118.38(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.28(18) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C10 122.42(19) . . ?
C5 C4 C3 117.96(18) . . ?
C5 C4 C10 119.54(18) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.64(18) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C13 122.33(17) . . ?
C5 C6 C1 118.01(17) . . ?
C5 C6 C13 119.44(17) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 112.29(17) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 C2 110.19(17) . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C8 111.45(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10 107.6 . . ?
C4 C10 C11 113.91(19) . . ?
C4 C10 C12 109.29(19) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 108.1 . . ?
C6 C13 C14 108.63(17) . . ?
C6 C13 C15 113.48(17) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 110.19(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C21 S2 118.93(15) . . ?
C22 C21 C26 121.19(18) . . ?
C26 C21 S2 119.81(15) . . ?
C21 C22 C27 122.07(18) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C27 119.8(2) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 118.0(2) . . ?
C23 C24 C30 116.8(3) . . ?
C23 C24 C30A 130.6(4) . . ?
C25 C24 C30 125.0(2) . . ?
C25 C24 C30A 107.9(4) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.7(2) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C33 123.04(19) . . ?
C25 C26 C21 117.3(2) . . ?
C25 C26 C33 119.7(2) . . ?
C22 C27 H27 107.2 . . ?
C28 C27 C22 110.41(19) . . ?
C28 C27 H27 107.2 . . ?
C28 C27 C29 110.5(2) . . ?
C29 C27 C22 114.0(2) . . ?
C29 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30 111.7 . . ?
C31 C30 C24 106.1(4) . . ?
C31 C30 H30 111.7 . . ?
C32 C30 C24 113.8(4) . . ?
C32 C30 H30 111.7 . . ?
C32 C30 C31 101.1(4) . . ?
C24 C30A H30A 110.1 . . ?
C24 C30A C31A 99.6(5) . . ?
C31A C30A H30A 110.1 . . ?
C32A C30A C24 112.0(6) . . ?
C32A C30A H30A 110.1 . . ?
C32A C30A C31A 114.4(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C26 C33 H33 107.6 . . ?
C26 C33 C34 111.3(2) . . ?
C26 C33 C35 112.5(2) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 110.1(2) . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 C41 P1 118.57(16) . . ?
C46 C41 P1 122.06(16) . . ?
C46 C41 C42 119.33(19) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 119.9(2) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C52 C51 P1 119.08(15) . . ?
C56 C51 P1 121.91(15) . . ?
C56 C51 C52 119.01(18) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.2(2) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C62 C61 P1 119.45(15) . . ?
C62 C61 C66 118.97(18) . . ?
C66 C61 P1 121.58(15) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.7(2) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(2) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0(2) . . ?
C65 C66 H66 120.0 . . ?

_olex2_date_sample_data_collection 2017-04-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.830
