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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_5a
_database_code_depnum_ccdc_archive 'CCDC 1453866'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H63 Cl2 N2 P Ru S, 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C50.50 H64 Cl3 N2 P Ru S'
_chemical_formula_weight         969.48
_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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.4399(9)
_cell_length_b                   14.5840(5)
_cell_length_c                   24.2430(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.519(3)
_cell_angle_gamma                90
_cell_volume                     10268.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6294
_cell_measurement_theta_min      1.8150
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51125
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA4 CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             9735
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.179
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.073
_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)+(0.0701P)²+48.8624P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C100-Cl3
 1.79 with sigma of 0.01
 Cl3A-C101
 1.79 with sigma of 0.01
 C101-Cl4A
 1.79 with sigma of 0.01
 C26A-C31A \\sim C26B-C31B
 with sigma of 0.02
3. Restrained planarity
 S1B, C15B, C16B, C14B, C13B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C17B \\sim C18B \\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim C23B \\sim
C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim C30B \\sim
C31B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cl4) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(Cl4A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Cl4) = Uanis(Cl3)
Uanis(C13A) = Uanis(C13B)
Uanis(S1) = Uanis(C14B)
Uanis(C16A) = Uanis(C15B)
Uanis(C16B) = Uanis(C15A)
Uanis(C14A) = Uanis(S1B)
Uanis(Cl3A) = Uanis(Cl4A)
Uanis(C100) = Uanis(C101)
5. Same fragment restrains
{Ru1, C17B, C18B, C19B, C25B, C24B} sigma for 1-2: 0.02, 1-3: 0.04
as
{Ru1, C17A, C18A, C19A, C25A, C24A}
{S1B, C16B, C15B, C14B, C13B} sigma for 1-2: 0.02, 1-3: 0.04
as
{S1, C16A, C15A, C14A, C13A}
6. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C101)=Sof(H10F)=Sof(H10G)=0.5*(1-FVAR(2))
 Sof(C100)=Sof(H10D)=Sof(H10E)=Sof(Cl4)=Sof(Cl3)=0.5*FVAR(2)
 Sof(H12C)=Sof(H12D)=Sof(S1B)=Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=
 Sof(C14B)=Sof(H14B)=Sof(C13B)=1-FVAR(2)
 Sof(H12A)=Sof(H12B)=Sof(S1)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=FVAR(2)
 Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(C25B)=Sof(C24B)=Sof(C23B)=
 Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=
 Sof(C26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=1-FVAR(3)
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C25A)=Sof(C24A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=
 Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C32(H32), C38(H38), C44(H44)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C12(H12C,H12D), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C100(H10D,H10E), C101(H10F,H10G)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C18A(H18A), C18B(H18B), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C23B(H23B), C22B(H22B), C21B(H21B), C20B(H20B), C27B(H27B), C28B(H28B),
 C29B(H29B), C30B(H30B), C31B(H31B), C16A(H16A), C15A(H15A), C14A(H14A),
 C16B(H16B), C15B(H15B), C14B(H14B)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C50(H50A,H50B,H50C)
;
_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
C1 C 0.09778(14) 0.9565(3) 0.10358(18) 0.0309(10) Uani 1 1 d . . . . .
C2 C 0.06852(18) 0.9351(4) 0.1782(2) 0.0458(13) Uani 1 1 d . . . . .
H2A H 0.0476 0.9744 0.1882 0.055 Uiso 1 1 calc R . . . .
H2B H 0.0866 0.8994 0.2130 0.055 Uiso 1 1 calc R . . . .
C3 C 0.04238(16) 0.8731(4) 0.1257(2) 0.0417(12) Uani 1 1 d . . . . .
H3A H 0.0437 0.8095 0.1379 0.050 Uiso 1 1 calc R . . . .
H3B H 0.0104 0.8917 0.1063 0.050 Uiso 1 1 calc R . . . .
C4 C 0.12288(15) 1.0665(4) 0.19062(18) 0.0344(11) Uani 1 1 d . . . . .
C5 C 0.16642(16) 1.0544(4) 0.23580(19) 0.0375(11) Uani 1 1 d . . . . .
C6 C 0.18807(16) 1.1306(4) 0.26944(19) 0.0401(12) Uani 1 1 d . . . . .
H6 H 0.2173 1.1238 0.2990 0.048 Uiso 1 1 calc R . . . .
C7 C 0.16741(17) 1.2166(4) 0.2603(2) 0.0425(12) Uani 1 1 d . . . . .
C8 C 0.12353(17) 1.2253(4) 0.2160(2) 0.0454(13) Uani 1 1 d . . . . .
H8 H 0.1091 1.2822 0.2100 0.054 Uiso 1 1 calc R . . . .
C9 C 0.18937(18) 0.9624(4) 0.2462(2) 0.0449(13) Uani 1 1 d . . . . .
H9A H 0.1764 0.9242 0.2680 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.2218 0.9697 0.2688 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.1847 0.9343 0.2085 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.05365(17) 1.1648(4) 0.1314(2) 0.0525(14) Uani 1 1 d . . . . .
H10A H 0.0553 1.1501 0.0936 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.0439 1.2273 0.1309 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.0320 1.1248 0.1384 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.10065(16) 1.1524(4) 0.1806(2) 0.0405(12) Uani 1 1 d . . . . .
C12 C 0.05160(17) 0.8481(4) 0.0273(2) 0.0439(12) Uani 1 1 d . . . . .
H12A H 0.0695 0.8720 0.0056 0.053 Uiso 0.685(5) 1 calc R . P A 1
H12B H 0.0197 0.8651 0.0058 0.053 Uiso 0.685(5) 1 calc R . P A 1
H12C H 0.0250 0.8835 0.0027 0.053 Uiso 0.315(5) 1 calc R . P A 2
H12D H 0.0753 0.8583 0.0117 0.053 Uiso 0.315(5) 1 calc R . P A 2
Ru1 Ru 0.13457(2) 0.99182(3) 0.05221(2) 0.02679(12) Uani 1 1 d D . . . .
C17A C 0.1736(3) 1.0801(5) 0.1010(4) 0.027(3) Uani 0.866(4) 1 d D . P B 1
C18A C 0.21985(19) 1.0600(6) 0.1458(3) 0.0261(13) Uani 0.866(4) 1 d D . P B 1
H18A H 0.2321 1.0012 0.1542 0.031 Uiso 0.866(4) 1 calc R . P B 1
C19A C 0.24272(17) 1.1366(4) 0.1735(2) 0.0273(12) Uani 0.866(4) 1 d D . P B 1
C25A C 0.21214(19) 1.2162(4) 0.1488(2) 0.0266(12) Uani 0.866(4) 1 d D . P B 1
C24A C 0.1703(2) 1.1837(4) 0.1068(3) 0.0280(12) Uani 0.866(4) 1 d D . P B 1
C17B C 0.1690(17) 1.081(2) 0.103(3) 0.03(2) Uiso 0.134(4) 1 d D U P B 2
C18B C 0.1512(10) 1.1750(18) 0.0936(13) 0.015(8) Uiso 0.134(4) 1 d D U P B 2
H18B H 0.1225 1.1921 0.0658 0.018 Uiso 0.134(4) 1 calc R . P B 2
C19B C 0.1823(11) 1.2331(16) 0.1309(13) 0.022(6) Uiso 0.134(4) 1 d D U P B 2
C25B C 0.2244(10) 1.1818(19) 0.1651(12) 0.011(7) Uiso 0.134(4) 1 d D U P B 2
C24B C 0.2178(12) 1.089(2) 0.148(2) 0.034(15) Uiso 0.134(4) 1 d D U P B 2
C20A C 0.21951(19) 1.3086(4) 0.1585(2) 0.0364(13) Uani 0.866(4) 1 d . . P B 1
H20A H 0.2479 1.3296 0.1852 0.044 Uiso 0.866(4) 1 calc R . P B 1
C21A C 0.1848(3) 1.3711(5) 0.1287(3) 0.0455(15) Uani 0.866(4) 1 d . . P B 1
H21A H 0.1897 1.4337 0.1357 0.055 Uiso 0.866(4) 1 calc R . P B 1
C22A C 0.1429(2) 1.3387(4) 0.0884(3) 0.0458(15) Uani 0.866(4) 1 d . . P B 1
H22A H 0.1194 1.3801 0.0692 0.055 Uiso 0.866(4) 1 calc R . P B 1
C23A C 0.13530(19) 1.2449(4) 0.0761(2) 0.0376(13) Uani 0.866(4) 1 d . . P B 1
H23A H 0.1075 1.2241 0.0481 0.045 Uiso 0.866(4) 1 calc R . P B 1
C26A C 0.2900(2) 1.1381(5) 0.2204(3) 0.0295(15) Uani 0.866(4) 1 d D . P B 1
C27A C 0.32182(19) 1.0735(4) 0.2186(2) 0.0372(13) Uani 0.866(4) 1 d . . P B 1
H27A H 0.3131 1.0291 0.1888 0.045 Uiso 0.866(4) 1 calc R . P B 1
C28A C 0.3666(2) 1.0743(5) 0.2610(3) 0.0535(18) Uani 0.866(4) 1 d . . P B 1
H28A H 0.3877 1.0307 0.2594 0.064 Uiso 0.866(4) 1 calc R . P B 1
C29A C 0.3798(2) 1.1406(5) 0.3059(3) 0.061(2) Uani 0.866(4) 1 d . . P B 1
H29A H 0.4098 1.1415 0.3343 0.073 Uiso 0.866(4) 1 calc R . P B 1
C30A C 0.3482(2) 1.2052(5) 0.3081(2) 0.0489(16) Uani 0.866(4) 1 d . . P B 1
H30A H 0.3569 1.2496 0.3380 0.059 Uiso 0.866(4) 1 calc R . P B 1
C31A C 0.30355(19) 1.2037(4) 0.2658(2) 0.0355(13) Uani 0.866(4) 1 d D . P B 1
H31A H 0.2824 1.2468 0.2676 0.043 Uiso 0.866(4) 1 calc R . P B 1
C23B C 0.2485(11) 1.021(2) 0.1750(14) 0.027(7) Uiso 0.134(4) 1 d . U P B 2
H23B H 0.2437 0.9600 0.1640 0.032 Uiso 0.134(4) 1 calc R . P B 2
C22B C 0.2907(14) 1.057(3) 0.2238(16) 0.042(9) Uiso 0.134(4) 1 d . U P B 2
H22B H 0.3156 1.0183 0.2426 0.050 Uiso 0.134(4) 1 calc R . P B 2
C21B C 0.2924(19) 1.151(4) 0.241(2) 0.037(13) Uiso 0.134(4) 1 d . U P B 2
H21B H 0.3167 1.1704 0.2753 0.045 Uiso 0.134(4) 1 calc R . P B 2
C20B C 0.2613(11) 1.208(2) 0.2114(15) 0.035(8) Uiso 0.134(4) 1 d . U P B 2
H20B H 0.2648 1.2694 0.2224 0.041 Uiso 0.134(4) 1 calc R . P B 2
C26B C 0.1719(13) 1.331(3) 0.1287(16) 0.026(8) Uiso 0.134(4) 1 d D U P B 2
C27B C 0.1255(13) 1.361(3) 0.1161(16) 0.038(8) Uiso 0.134(4) 1 d . U P B 2
H27B H 0.1021 1.3177 0.1063 0.046 Uiso 0.134(4) 1 calc R . P B 2
C28B C 0.1150(14) 1.452(3) 0.1182(16) 0.044(9) Uiso 0.134(4) 1 d . U P B 2
H28B H 0.0860 1.4715 0.1153 0.052 Uiso 0.134(4) 1 calc R . P B 2
C29B C 0.1527(13) 1.518(3) 0.1254(17) 0.043(9) Uiso 0.134(4) 1 d . U P B 2
H29B H 0.1469 1.5805 0.1224 0.051 Uiso 0.134(4) 1 calc R . P B 2
C30B C 0.1964(12) 1.486(2) 0.1365(15) 0.033(7) Uiso 0.134(4) 1 d . U P B 2
H30B H 0.2200 1.5278 0.1433 0.039 Uiso 0.134(4) 1 calc R . P B 2
C31B C 0.2061(15) 1.398(3) 0.138(2) 0.049(12) Uiso 0.134(4) 1 d D U P B 2
H31B H 0.2361 1.3794 0.1453 0.059 Uiso 0.134(4) 1 calc R . P B 2
C32 C 0.12697(14) 0.9179(3) -0.09324(18) 0.0324(10) Uani 1 1 d . . . . .
H32 H 0.1399 0.9240 -0.1240 0.039 Uiso 1 1 calc R . . . .
C33 C 0.07638(16) 0.9477(4) -0.12228(19) 0.0397(11) Uani 1 1 d . . . . .
H33A H 0.0615 0.9406 -0.0941 0.048 Uiso 1 1 calc R . . . .
H33B H 0.0746 1.0118 -0.1337 0.048 Uiso 1 1 calc R . . . .
C34 C 0.05195(18) 0.8885(4) -0.1774(2) 0.0524(15) Uani 1 1 d . . . . .
H34A H 0.0198 0.9064 -0.1954 0.063 Uiso 1 1 calc R . . . .
H34B H 0.0657 0.8993 -0.2065 0.063 Uiso 1 1 calc R . . . .
C35 C 0.05488(17) 0.7881(4) -0.1627(2) 0.0531(15) Uani 1 1 d . . . . .
H35A H 0.0404 0.7531 -0.1991 0.064 Uiso 1 1 calc R . . . .
H35B H 0.0382 0.7760 -0.1370 0.064 Uiso 1 1 calc R . . . .
C36 C 0.10452(16) 0.7576(4) -0.1315(2) 0.0472(13) Uani 1 1 d . . . . .
H36A H 0.1200 0.7617 -0.1592 0.057 Uiso 1 1 calc R . . . .
H36B H 0.1052 0.6940 -0.1194 0.057 Uiso 1 1 calc R . . . .
C37 C 0.13007(15) 0.8165(3) -0.0767(2) 0.0368(11) Uani 1 1 d . . . . .
H37A H 0.1169 0.8068 -0.0470 0.044 Uiso 1 1 calc R . . . .
H37B H 0.1621 0.7981 -0.0595 0.044 Uiso 1 1 calc R . . . .
C38 C 0.22077(14) 0.9442(3) -0.01253(18) 0.0303(10) Uani 1 1 d . . . . .
H38 H 0.2193 0.8817 0.0014 0.036 Uiso 1 1 calc R . . . .
C39 C 0.23567(17) 0.9331(5) -0.0658(2) 0.0531(16) Uani 1 1 d . . . . .
H39A H 0.2119 0.9009 -0.0979 0.064 Uiso 1 1 calc R . . . .
H39B H 0.2396 0.9931 -0.0805 0.064 Uiso 1 1 calc R . . . .
C40 C 0.28072(18) 0.8798(5) -0.0473(2) 0.0607(17) Uani 1 1 d . . . . .
H40A H 0.2757 0.8176 -0.0369 0.073 Uiso 1 1 calc R . . . .
H40B H 0.2903 0.8768 -0.0808 0.073 Uiso 1 1 calc R . . . .
C41 C 0.31861(16) 0.9237(4) 0.0055(2) 0.0422(12) Uani 1 1 d . . . . .
H41A H 0.3266 0.9827 -0.0065 0.051 Uiso 1 1 calc R . . . .
H41B H 0.3458 0.8852 0.0179 0.051 Uiso 1 1 calc R . . . .
C42 C 0.30372(16) 0.9371(4) 0.0578(2) 0.0405(12) Uani 1 1 d . . . . .
H42A H 0.2997 0.8777 0.0731 0.049 Uiso 1 1 calc R . . . .
H42B H 0.3276 0.9698 0.0895 0.049 Uiso 1 1 calc R . . . .
C43 C 0.25884(15) 0.9908(4) 0.0389(2) 0.0362(11) Uani 1 1 d . . . . .
H43A H 0.2496 0.9961 0.0726 0.043 Uiso 1 1 calc R . . . .
H43B H 0.2636 1.0521 0.0270 0.043 Uiso 1 1 calc R . . . .
C44 C 0.15698(15) 1.1076(3) -0.06372(19) 0.0340(10) Uani 1 1 d . . . . .
H44 H 0.1263 1.1286 -0.0680 0.041 Uiso 1 1 calc R . . . .
C45 C 0.1576(2) 1.1178(4) -0.1266(2) 0.0470(13) Uani 1 1 d . . . . .
H45A H 0.1883 1.1059 -0.1252 0.056 Uiso 1 1 calc R . . . .
H45B H 0.1367 1.0737 -0.1534 0.056 Uiso 1 1 calc R . . . .
C46 C 0.1429(2) 1.2145(4) -0.1494(2) 0.0567(15) Uani 1 1 d . . . . .
H46A H 0.1109 1.2231 -0.1550 0.068 Uiso 1 1 calc R . . . .
H46B H 0.1452 1.2217 -0.1879 0.068 Uiso 1 1 calc R . . . .
C47 C 0.1719(2) 1.2882(4) -0.1071(2) 0.0508(14) Uani 1 1 d . . . . .
H47A H 0.1589 1.3481 -0.1216 0.061 Uiso 1 1 calc R . . . .
H47B H 0.2029 1.2865 -0.1065 0.061 Uiso 1 1 calc R . . . .
C48 C 0.17367(19) 1.2744(4) -0.0438(2) 0.0479(13) Uani 1 1 d . . . . .
H48A H 0.1945 1.3187 -0.0171 0.057 Uiso 1 1 calc R . . . .
H48B H 0.1433 1.2841 -0.0432 0.057 Uiso 1 1 calc R . . . .
C49 C 0.18987(16) 1.1786(3) -0.0225(2) 0.0374(11) Uani 1 1 d . . . . .
H49A H 0.1912 1.1706 0.0179 0.045 Uiso 1 1 calc R . . . .
H49B H 0.2206 1.1694 -0.0220 0.045 Uiso 1 1 calc R . . . .
C50 C 0.1924(2) 1.2985(4) 0.2955(2) 0.0558(15) Uani 1 1 d . . . . .
H50A H 0.2182 1.2783 0.3298 0.084 Uiso 1 1 calc GR . . . .
H50B H 0.1719 1.3334 0.3082 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.2031 1.3361 0.2709 0.084 Uiso 1 1 calc GR . . . .
N1 N 0.09863(13) 0.9897(3) 0.15605(16) 0.0348(9) Uani 1 1 d . . . . .
N2 N 0.06798(12) 0.8880(3) 0.08658(16) 0.0334(9) Uani 1 1 d . . . . .
Cl1 Cl 0.18253(4) 0.86056(8) 0.09358(5) 0.0312(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06893(4) 1.08140(9) -0.00788(5) 0.0374(3) Uani 1 1 d . . . . .
P1 P 0.16239(4) 0.99247(8) -0.02980(4) 0.0273(3) Uani 1 1 d . . . . .
S1 S 0.00854(11) 0.6760(3) 0.02999(16) 0.0964(13) Uani 0.685(5) 1 d D . P A 1
C16A C 0.0425(5) 0.5786(8) 0.0409(6) 0.098(4) Uani 0.685(5) 1 d D . P A 1
H16A H 0.0319 0.5205 0.0451 0.117 Uiso 0.685(5) 1 calc R . P A 1
C15A C 0.0833(5) 0.5930(8) 0.0428(6) 0.084(3) Uani 0.685(5) 1 d D . P A 1
H15A H 0.1042 0.5458 0.0467 0.101 Uiso 0.685(5) 1 calc R . P A 1
C14A C 0.0929(8) 0.6752(15) 0.0391(14) 0.062(2) Uani 0.685(5) 1 d D . P A 1
H14A H 0.1219 0.6937 0.0413 0.075 Uiso 0.685(5) 1 calc R . P A 1
C13A C 0.0559(3) 0.7401(6) 0.0309(5) 0.046(2) Uani 0.685(5) 1 d D . P A 1
S1B S 0.0867(4) 0.6956(8) 0.0306(7) 0.062(2) Uani 0.315(5) 1 d D . P A 2
C16B C 0.0511(8) 0.6068(14) 0.0003(10) 0.084(3) Uani 0.315(5) 1 d D . P A 2
H16B H 0.0612 0.5478 -0.0026 0.101 Uiso 0.315(5) 1 calc R . P A 2
C15B C 0.0088(8) 0.6298(16) -0.0183(10) 0.098(4) Uani 0.315(5) 1 d D . P A 2
H15B H -0.0138 0.5853 -0.0344 0.117 Uiso 0.315(5) 1 calc R . P A 2
C14B C -0.0023(8) 0.7069(18) -0.0155(12) 0.0964(13) Uani 0.315(5) 1 d D . P A 2
H14B H -0.0324 0.7287 -0.0317 0.116 Uiso 0.315(5) 1 calc R . P A 2
C13B C 0.0405(6) 0.7653(13) 0.0190(13) 0.046(2) Uani 0.315(5) 1 d D . P A 2
C100 C 0.0147(11) 0.733(3) 0.2434(12) 0.094(8) Uani 0.212(4) 1 d D U P C -1
H10D H 0.0200 0.6968 0.2791 0.113 Uiso 0.212(4) 1 calc R . P C -1
H10E H 0.0436 0.7367 0.2380 0.113 Uiso 0.212(4) 1 calc R . P C -1
Cl4 Cl 0.0006(16) 0.8278(14) 0.253(2) 0.171(6) Uani 0.212(4) 1 d . U P C -1
Cl3 Cl -0.0254(5) 0.6743(14) 0.1817(7) 0.171(6) Uani 0.212(4) 1 d D U P C -1
Cl3A Cl -0.0634(3) 0.5494(9) 0.1008(5) 0.146(3) Uani 0.288(4) 1 d D U P C 2
Cl4A Cl 0.0199(3) 0.4422(8) 0.1631(5) 0.146(3) Uani 0.288(4) 1 d D U P C 2
C101 C -0.0083(5) 0.5495(11) 0.1603(9) 0.094(8) Uani 0.288(4) 1 d D U P C 2
H10F H -0.0118 0.5600 0.1979 0.113 Uiso 0.288(4) 1 calc R . P C 2
H10G H 0.0103 0.5988 0.1544 0.113 Uiso 0.288(4) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Ru1 2.064(4) . ?
C1 N1 1.352(5) . ?
C1 N2 1.322(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(7) . ?
C2 N1 1.486(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N2 1.476(5) . ?
C4 C5 1.399(6) . ?
C4 C11 1.409(7) . ?
C4 N1 1.431(6) . ?
C5 C6 1.392(7) . ?
C5 C9 1.499(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(7) . ?
C7 C8 1.392(7) . ?
C7 C50 1.502(7) . ?
C8 H8 0.9300 . ?
C8 C11 1.383(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.513(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 N2 1.449(6) . ?
C12 C13A 1.581(11) . ?
C12 C13B 1.25(2) . ?
Ru1 C17A 1.858(5) . ?
Ru1 C17B 1.829(16) . ?
Ru1 Cl1 2.4053(12) . ?
Ru1 Cl2 2.4052(11) . ?
Ru1 P1 2.4596(10) . ?
C17A C18A 1.474(9) . ?
C17A C24A 1.524(8) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.360(9) . ?
C19A C25A 1.480(7) . ?
C19A C26A 1.485(8) . ?
C25A C24A 1.401(8) . ?
C25A C20A 1.372(8) . ?
C24A C23A 1.391(8) . ?
C17B C18B 1.47(2) . ?
C17B C24B 1.51(2) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.348(19) . ?
C19B C25B 1.470(19) . ?
C19B C26B 1.46(5) . ?
C25B C24B 1.40(2) . ?
C25B C20B 1.32(4) . ?
C24B C23B 1.36(4) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.393(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.389(10) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.400(8) . ?
C23A H23A 0.9300 . ?
C26A C27A 1.386(8) . ?
C26A C31A 1.396(9) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.388(8) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.396(9) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.386(9) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.386(8) . ?
C31A H31A 0.9300 . ?
C23B H23B 0.9300 . ?
C23B C22B 1.49(5) . ?
C22B H22B 0.9300 . ?
C22B C21B 1.43(7) . ?
C21B H21B 0.9300 . ?
C21B C20B 1.28(6) . ?
C20B H20B 0.9300 . ?
C26B C27B 1.44(5) . ?
C26B C31B 1.40(2) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.38(5) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.48(5) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.38(5) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.32(6) . ?
C31B H31B 0.9300 . ?
C32 H32 0.9800 . ?
C32 C33 1.535(6) . ?
C32 C37 1.526(7) . ?
C32 P1 1.864(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.529(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.501(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.517(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.527(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9800 . ?
C38 C39 1.541(6) . ?
C38 C43 1.518(6) . ?
C38 P1 1.857(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.525(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.516(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.523(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.523(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9800 . ?
C44 C45 1.538(6) . ?
C44 C49 1.532(7) . ?
C44 P1 1.849(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.521(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.524(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.528(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.509(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
S1 C16A 1.735(13) . ?
S1 C13A 1.750(10) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.285(16) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.25(2) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.45(2) . ?
S1B C16B 1.684(19) . ?
S1B C13B 1.705(18) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.28(2) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.19(2) . ?
C14B H14B 0.9300 . ?
C14B C13B 1.54(2) . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 Cl4 1.50(4) . ?
C100 Cl3 1.763(10) . ?
Cl3A C101 1.780(10) . ?
Cl4A C101 1.787(10) . ?
C101 H10F 0.9700 . ?
C101 H10G 0.9700 . ?

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
N1 C1 Ru1 131.6(3) . . ?
N2 C1 Ru1 119.6(3) . . ?
N2 C1 N1 108.7(4) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
N1 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
N1 C2 C3 103.4(4) . . ?
C2 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
N2 C3 C2 101.3(4) . . ?
N2 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
C5 C4 C11 121.3(5) . . ?
C5 C4 N1 120.1(5) . . ?
C11 C4 N1 118.5(4) . . ?
C4 C5 C9 120.6(5) . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 C9 121.4(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 118.0(5) . . ?
C6 C7 C50 121.0(5) . . ?
C8 C7 C50 120.9(5) . . ?
C7 C8 H8 118.8 . . ?
C11 C8 C7 122.3(5) . . ?
C11 C8 H8 118.8 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C4 C11 C10 120.8(5) . . ?
C8 C11 C4 118.1(4) . . ?
C8 C11 C10 121.1(5) . . ?
H12A C12 H12B 108.1 . . ?
H12C C12 H12D 106.7 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 107.0 . . ?
N2 C12 H12D 107.0 . . ?
N2 C12 C13A 110.9(6) . . ?
C13A C12 H12A 109.5 . . ?
C13A C12 H12B 109.5 . . ?
C13B C12 H12C 107.0 . . ?
C13B C12 H12D 107.0 . . ?
C13B C12 N2 121.3(14) . . ?
C1 Ru1 Cl1 87.49(13) . . ?
C1 Ru1 Cl2 87.25(12) . . ?
C1 Ru1 P1 160.71(13) . . ?
C17A Ru1 C1 100.0(4) . . ?
C17A Ru1 Cl1 97.5(3) . . ?
C17A Ru1 Cl2 102.3(3) . . ?
C17A Ru1 P1 99.2(4) . . ?
C17B Ru1 C1 95(3) . . ?
C17B Ru1 Cl1 99.6(12) . . ?
C17B Ru1 Cl2 100.0(12) . . ?
C17B Ru1 P1 104(3) . . ?
Cl1 Ru1 P1 88.85(4) . . ?
Cl2 Ru1 Cl1 160.10(4) . . ?
Cl2 Ru1 P1 89.81(4) . . ?
C18A C17A Ru1 123.7(6) . . ?
C18A C17A C24A 102.2(5) . . ?
C24A C17A Ru1 134.0(6) . . ?
C17A C18A H18A 123.6 . . ?
C19A C18A C17A 112.7(7) . . ?
C19A C18A H18A 123.6 . . ?
C18A C19A C25A 107.8(5) . . ?
C18A C19A C26A 125.1(6) . . ?
C25A C19A C26A 127.1(5) . . ?
C24A C25A C19A 108.2(5) . . ?
C20A C25A C19A 131.3(5) . . ?
C20A C25A C24A 120.4(6) . . ?
C25A C24A C17A 109.0(5) . . ?
C23A C24A C17A 130.8(6) . . ?
C23A C24A C25A 120.1(6) . . ?
C18B C17B Ru1 118(2) . . ?
C18B C17B C24B 104.7(16) . . ?
C24B C17B Ru1 136(3) . . ?
C17B C18B H18B 124.8 . . ?
C19B C18B C17B 110.4(17) . . ?
C19B C18B H18B 124.8 . . ?
C18B C19B C25B 108.8(17) . . ?
C18B C19B C26B 120(3) . . ?
C26B C19B C25B 131(3) . . ?
C24B C25B C19B 109.0(17) . . ?
C20B C25B C19B 130(3) . . ?
C20B C25B C24B 121(3) . . ?
C25B C24B C17B 106.9(16) . . ?
C23B C24B C17B 128(3) . . ?
C23B C24B C25B 124(3) . . ?
C25A C20A H20A 119.8 . . ?
C25A C20A C21A 120.5(6) . . ?
C21A C20A H20A 119.8 . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 119.0(7) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 119.3 . . ?
C21A C22A C23A 121.4(6) . . ?
C23A C22A H22A 119.3 . . ?
C24A C23A C22A 118.5(5) . . ?
C24A C23A H23A 120.8 . . ?
C22A C23A H23A 120.8 . . ?
C27A C26A C19A 119.3(6) . . ?
C27A C26A C31A 118.9(5) . . ?
C31A C26A C19A 121.7(5) . . ?
C26A C27A H27A 119.6 . . ?
C26A C27A C28A 120.7(6) . . ?
C28A C27A H27A 119.6 . . ?
C27A C28A H28A 120.1 . . ?
C27A C28A C29A 119.8(6) . . ?
C29A C28A H28A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A C28A 119.8(5) . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A C29A 119.9(5) . . ?
C31A C30A H30A 120.1 . . ?
C26A C31A H31A 119.6 . . ?
C30A C31A C26A 120.8(5) . . ?
C30A C31A H31A 119.6 . . ?
C24B C23B H23B 123.9 . . ?
C24B C23B C22B 112(3) . . ?
C22B C23B H23B 123.9 . . ?
C23B C22B H22B 120.3 . . ?
C21B C22B C23B 119(4) . . ?
C21B C22B H22B 120.3 . . ?
C22B C21B H21B 119.2 . . ?
C20B C21B C22B 122(5) . . ?
C20B C21B H21B 119.2 . . ?
C25B C20B H20B 119.3 . . ?
C21B C20B C25B 121(4) . . ?
C21B C20B H20B 119.3 . . ?
C27B C26B C19B 120(3) . . ?
C31B C26B C19B 122(4) . . ?
C31B C26B C27B 118(4) . . ?
C26B C27B H27B 119.2 . . ?
C28B C27B C26B 122(4) . . ?
C28B C27B H27B 119.2 . . ?
C27B C28B H28B 122.1 . . ?
C27B C28B C29B 116(4) . . ?
C29B C28B H28B 122.1 . . ?
C28B C29B H29B 120.1 . . ?
C30B C29B C28B 120(4) . . ?
C30B C29B H29B 120.1 . . ?
C29B C30B H30B 118.7 . . ?
C31B C30B C29B 123(4) . . ?
C31B C30B H30B 118.7 . . ?
C26B C31B H31B 119.5 . . ?
C30B C31B C26B 121(4) . . ?
C30B C31B H31B 119.5 . . ?
C33 C32 H32 106.5 . . ?
C33 C32 P1 113.6(3) . . ?
C37 C32 H32 106.5 . . ?
C37 C32 C33 110.2(4) . . ?
C37 C32 P1 113.0(3) . . ?
P1 C32 H32 106.5 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 C32 109.1(4) . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.2(4) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.2(5) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.5(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C32 C37 C36 111.0(4) . . ?
C32 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 H38 105.0 . . ?
C39 C38 P1 116.2(3) . . ?
C43 C38 H38 105.0 . . ?
C43 C38 C39 109.8(4) . . ?
C43 C38 P1 114.6(3) . . ?
P1 C38 H38 105.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C38 110.7(4) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 112.0(5) . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C40 C41 C42 111.3(4) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.2(4) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C38 C43 C42 111.4(4) . . ?
C38 C43 H43A 109.3 . . ?
C38 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 H44 104.5 . . ?
C45 C44 P1 119.6(4) . . ?
C49 C44 H44 104.5 . . ?
C49 C44 C45 108.7(4) . . ?
C49 C44 P1 113.5(3) . . ?
P1 C44 H44 104.5 . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 C44 109.4(4) . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C45 C46 C47 112.9(5) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.4(4) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 C47 110.1(4) . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C44 C49 H49A 109.6 . . ?
C44 C49 H49B 109.6 . . ?
C48 C49 C44 110.3(4) . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C7 C50 H50A 109.5 . . ?
C7 C50 H50B 109.5 . . ?
C7 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 N1 C2 111.2(4) . . ?
C1 N1 C4 130.2(4) . . ?
C4 N1 C2 118.6(3) . . ?
C1 N2 C3 114.0(4) . . ?
C1 N2 C12 123.5(4) . . ?
C12 N2 C3 120.2(4) . . ?
C32 P1 Ru1 112.31(14) . . ?
C38 P1 Ru1 116.29(13) . . ?
C38 P1 C32 101.0(2) . . ?
C44 P1 Ru1 111.24(14) . . ?
C44 P1 C32 103.8(2) . . ?
C44 P1 C38 111.0(2) . . ?
C16A S1 C13A 88.0(5) . . ?
S1 C16A H16A 122.6 . . ?
C15A C16A S1 114.8(10) . . ?
C15A C16A H16A 122.6 . . ?
C16A C15A H15A 122.6 . . ?
C14A C15A C16A 114.9(16) . . ?
C14A C15A H15A 122.6 . . ?
C15A C14A H14A 122.2 . . ?
C15A C14A C13A 116(2) . . ?
C13A C14A H14A 122.2 . . ?
C12 C13A S1 118.5(5) . . ?
C14A C13A C12 134.7(12) . . ?
C14A C13A S1 106.7(11) . . ?
C16B S1B C13B 90.3(11) . . ?
S1B C16B H16B 123.8 . . ?
C15B C16B S1B 112.4(16) . . ?
C15B C16B H16B 123.8 . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B C16B 121(2) . . ?
C14B C15B H15B 119.4 . . ?
C15B C14B H14B 125.1 . . ?
C15B C14B C13B 110(2) . . ?
C13B C14B H14B 125.1 . . ?
C12 C13B S1B 112.5(14) . . ?
C12 C13B C14B 138.9(17) . . ?
C14B C13B S1B 105.7(13) . . ?
H10D C100 H10E 107.5 . . ?
Cl4 C100 H10D 108.5 . . ?
Cl4 C100 H10E 108.5 . . ?
Cl4 C100 Cl3 115(3) . . ?
Cl3 C100 H10D 108.5 . . ?
Cl3 C100 H10E 108.5 . . ?
Cl3A C101 Cl4A 110.1(10) . . ?
Cl3A C101 H10F 109.6 . . ?
Cl3A C101 H10G 109.6 . . ?
Cl4A C101 H10F 109.6 . . ?
Cl4A C101 H10G 109.6 . . ?
H10F C101 H10G 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 C17A C18A 92.3(10) . . . . ?
C1 Ru1 C17A C24A -89.9(12) . . . . ?
C1 Ru1 C17B C18B -91(7) . . . . ?
C1 Ru1 C17B C24B 104(10) . . . . ?
C2 C3 N2 C1 -10.2(5) . . . . ?
C2 C3 N2 C12 -173.8(4) . . . . ?
C3 C2 N1 C1 -9.6(6) . . . . ?
C3 C2 N1 C4 169.8(4) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C5 C4 C11 C8 1.3(6) . . . . ?
C5 C4 C11 C10 179.6(4) . . . . ?
C5 C4 N1 C1 -92.4(6) . . . . ?
C5 C4 N1 C2 88.3(5) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C5 C6 C7 C50 -177.3(4) . . . . ?
C6 C7 C8 C11 -1.3(7) . . . . ?
C7 C8 C11 C4 0.5(7) . . . . ?
C7 C8 C11 C10 -177.8(5) . . . . ?
C9 C5 C6 C7 179.8(4) . . . . ?
C11 C4 C5 C6 -2.3(6) . . . . ?
C11 C4 C5 C9 179.4(4) . . . . ?
C11 C4 N1 C1 91.6(6) . . . . ?
C11 C4 N1 C2 -87.6(5) . . . . ?
Ru1 C1 N1 C2 -174.5(4) . . . . ?
Ru1 C1 N1 C4 6.2(7) . . . . ?
Ru1 C1 N2 C3 -177.1(3) . . . . ?
Ru1 C1 N2 C12 -14.1(6) . . . . ?
Ru1 C17A C18A C19A 176.5(7) . . . . ?
Ru1 C17A C24A C25A -175.4(10) . . . . ?
Ru1 C17A C24A C23A 0.9(17) . . . . ?
Ru1 C17B C18B C19B -174(5) . . . . ?
Ru1 C17B C24B C25B 170(8) . . . . ?
Ru1 C17B C24B C23B -18(15) . . . . ?
C17A Ru1 C17B C18B 114(30) . . . . ?
C17A Ru1 C17B C24B -51(18) . . . . ?
C17A C18A C19A C25A 0.5(8) . . . . ?
C17A C18A C19A C26A -179.6(7) . . . . ?
C17A C24A C23A C22A -176.1(8) . . . . ?
C18A C17A C24A C25A 2.8(9) . . . . ?
C18A C17A C24A C23A 179.0(6) . . . . ?
C18A C19A C25A C24A 1.4(6) . . . . ?
C18A C19A C25A C20A -175.3(6) . . . . ?
C18A C19A C26A C27A 32.1(8) . . . . ?
C18A C19A C26A C31A -148.7(6) . . . . ?
C19A C25A C24A C17A -2.6(7) . . . . ?
C19A C25A C24A C23A -179.3(4) . . . . ?
C19A C25A C20A C21A 179.1(5) . . . . ?
C19A C26A C27A C28A 178.6(6) . . . . ?
C19A C26A C31A C30A -178.3(6) . . . . ?
C25A C19A C26A C27A -148.0(5) . . . . ?
C25A C19A C26A C31A 31.1(8) . . . . ?
C25A C24A C23A C22A -0.2(8) . . . . ?
C25A C20A C21A C22A -0.9(9) . . . . ?
C24A C17A C18A C19A -2.0(10) . . . . ?
C24A C25A C20A C21A 2.8(8) . . . . ?
C17B Ru1 C17A C18A 118(26) . . . . ?
C17B Ru1 C17A C24A -64(24) . . . . ?
C17B C18B C19B C25B 4(6) . . . . ?
C17B C18B C19B C26B 179(5) . . . . ?
C17B C24B C23B C22B -172(7) . . . . ?
C18B C17B C24B C25B 4(8) . . . . ?
C18B C17B C24B C23B 176(6) . . . . ?
C18B C19B C25B C24B -1(4) . . . . ?
C18B C19B C25B C20B -171(3) . . . . ?
C18B C19B C26B C27B 35(5) . . . . ?
C18B C19B C26B C31B -144(4) . . . . ?
C19B C25B C24B C17B -2(7) . . . . ?
C19B C25B C24B C23B -174(5) . . . . ?
C19B C25B C20B C21B 170(4) . . . . ?
C19B C26B C27B C28B 175(3) . . . . ?
C19B C26B C31B C30B -179(3) . . . . ?
C25B C19B C26B C27B -150(3) . . . . ?
C25B C19B C26B C31B 30(6) . . . . ?
C25B C24B C23B C22B -1(7) . . . . ?
C24B C17B C18B C19B -5(8) . . . . ?
C24B C25B C20B C21B 1(6) . . . . ?
C24B C23B C22B C21B 7(6) . . . . ?
C20A C25A C24A C17A 174.5(7) . . . . ?
C20A C25A C24A C23A -2.3(7) . . . . ?
C20A C21A C22A C23A -1.5(10) . . . . ?
C21A C22A C23A C24A 2.1(9) . . . . ?
C26A C19A C25A C24A -178.5(5) . . . . ?
C26A C19A C25A C20A 4.9(9) . . . . ?
C26A C27A C28A C29A 0.1(10) . . . . ?
C27A C26A C31A C30A 0.8(9) . . . . ?
C27A C28A C29A C30A 0.1(11) . . . . ?
C28A C29A C30A C31A 0.1(11) . . . . ?
C29A C30A C31A C26A -0.5(10) . . . . ?
C31A C26A C27A C28A -0.6(9) . . . . ?
C23B C22B C21B C20B -9(7) . . . . ?
C22B C21B C20B C25B 5(7) . . . . ?
C20B C25B C24B C17B 169(5) . . . . ?
C20B C25B C24B C23B -3(8) . . . . ?
C26B C19B C25B C24B -176(4) . . . . ?
C26B C19B C25B C20B 14(6) . . . . ?
C26B C27B C28B C29B 9(5) . . . . ?
C27B C26B C31B C30B 1(6) . . . . ?
C27B C28B C29B C30B -8(5) . . . . ?
C28B C29B C30B C31B 4(6) . . . . ?
C29B C30B C31B C26B -1(7) . . . . ?
C31B C26B C27B C28B -6(6) . . . . ?
C32 C33 C34 C35 57.8(6) . . . . ?
C33 C32 C37 C36 57.5(5) . . . . ?
C33 C32 P1 Ru1 61.3(4) . . . . ?
C33 C32 P1 C38 -174.1(3) . . . . ?
C33 C32 P1 C44 -58.9(4) . . . . ?
C33 C34 C35 C36 -56.0(6) . . . . ?
C34 C35 C36 C37 54.0(6) . . . . ?
C35 C36 C37 C32 -55.2(6) . . . . ?
C37 C32 C33 C34 -57.9(5) . . . . ?
C37 C32 P1 Ru1 -65.2(3) . . . . ?
C37 C32 P1 C38 59.4(3) . . . . ?
C37 C32 P1 C44 174.5(3) . . . . ?
C38 C39 C40 C41 -55.6(7) . . . . ?
C39 C38 C43 C42 -57.5(6) . . . . ?
C39 C38 P1 Ru1 172.4(3) . . . . ?
C39 C38 P1 C32 50.5(4) . . . . ?
C39 C38 P1 C44 -59.1(4) . . . . ?
C39 C40 C41 C42 54.4(7) . . . . ?
C40 C41 C42 C43 -54.4(6) . . . . ?
C41 C42 C43 C38 56.7(6) . . . . ?
C43 C38 C39 C40 56.6(6) . . . . ?
C43 C38 P1 Ru1 -57.8(4) . . . . ?
C43 C38 P1 C32 -179.7(3) . . . . ?
C43 C38 P1 C44 70.7(4) . . . . ?
C44 C45 C46 C47 55.1(6) . . . . ?
C45 C44 C49 C48 62.6(5) . . . . ?
C45 C44 P1 Ru1 -160.7(3) . . . . ?
C45 C44 P1 C32 -39.8(4) . . . . ?
C45 C44 P1 C38 68.1(4) . . . . ?
C45 C46 C47 C48 -52.7(6) . . . . ?
C46 C47 C48 C49 54.1(6) . . . . ?
C47 C48 C49 C44 -59.9(5) . . . . ?
C49 C44 C45 C46 -59.0(5) . . . . ?
C49 C44 P1 Ru1 68.8(3) . . . . ?
C49 C44 P1 C32 -170.2(3) . . . . ?
C49 C44 P1 C38 -62.4(4) . . . . ?
C50 C7 C8 C11 176.3(4) . . . . ?
N1 C1 N2 C3 4.6(5) . . . . ?
N1 C1 N2 C12 167.5(4) . . . . ?
N1 C2 C3 N2 11.0(5) . . . . ?
N1 C4 C5 C6 -178.1(4) . . . . ?
N1 C4 C5 C9 3.6(6) . . . . ?
N1 C4 C11 C8 177.2(4) . . . . ?
N1 C4 C11 C10 -4.5(6) . . . . ?
N2 C1 N1 C2 3.6(5) . . . . ?
N2 C1 N1 C4 -175.8(4) . . . . ?
N2 C12 C13A S1 92.4(7) . . . . ?
N2 C12 C13A C14A -83(2) . . . . ?
N2 C12 C13B S1B -84(2) . . . . ?
N2 C12 C13B C14B 119(3) . . . . ?
Cl1 Ru1 C17A C18A 3.5(10) . . . . ?
Cl1 Ru1 C17A C24A -178.6(11) . . . . ?
Cl1 Ru1 C17B C18B -179(6) . . . . ?
Cl1 Ru1 C17B C24B 15(10) . . . . ?
Cl2 Ru1 C17A C18A -178.4(9) . . . . ?
Cl2 Ru1 C17A C24A -0.5(13) . . . . ?
Cl2 Ru1 C17B C18B -3(7) . . . . ?
Cl2 Ru1 C17B C24B -168(9) . . . . ?
P1 Ru1 C17A C18A -86.5(10) . . . . ?
P1 Ru1 C17A C24A 91.3(12) . . . . ?
P1 Ru1 C17B C18B 89(7) . . . . ?
P1 Ru1 C17B C24B -76(10) . . . . ?
P1 C32 C33 C34 174.1(4) . . . . ?
P1 C32 C37 C36 -174.2(3) . . . . ?
P1 C38 C39 C40 -171.3(4) . . . . ?
P1 C38 C43 C42 169.5(3) . . . . ?
P1 C44 C45 C46 168.4(4) . . . . ?
P1 C44 C49 C48 -161.7(3) . . . . ?
S1 C16A C15A C14A 3(2) . . . . ?
C16A S1 C13A C12 -175.5(9) . . . . ?
C16A S1 C13A C14A 0.7(15) . . . . ?
C16A C15A C14A C13A -2(3) . . . . ?
C15A C14A C13A C12 176.0(15) . . . . ?
C15A C14A C13A S1 1(3) . . . . ?
C13A C12 N2 C1 130.3(5) . . . . ?
C13A C12 N2 C3 -67.8(6) . . . . ?
C13A C12 C13B S1B -21(3) . . . . ?
C13A C12 C13B C14B -178(8) . . . . ?
C13A S1 C16A C15A -2.0(11) . . . . ?
S1B C16B C15B C14B 3(2) . . . . ?
C16B S1B C13B C12 -169(2) . . . . ?
C16B S1B C13B C14B -4.7(18) . . . . ?
C16B C15B C14B C13B -6(3) . . . . ?
C15B C14B C13B C12 165(3) . . . . ?
C15B C14B C13B S1B 7(3) . . . . ?
C13B C12 N2 C1 149.2(11) . . . . ?
C13B C12 N2 C3 -48.8(12) . . . . ?
C13B C12 C13A S1 -33(5) . . . . ?
C13B C12 C13A C14A 152(6) . . . . ?
C13B S1B C16B C15B 2.0(13) . . . . ?

_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_5b
_database_code_depnum_ccdc_archive 'CCDC 1453867'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H63 Cl2 N2 O P Ru, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C50.50 H64 Cl3 N2 O P Ru'
_chemical_formula_weight         953.42
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.4469(8)
_cell_length_b                   14.5027(4)
_cell_length_c                   24.1761(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.309(3)
_cell_angle_gamma                90
_cell_volume                     10200.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;    
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA4 CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7870
_reflns_number_total             9687
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.459
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.072
_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)+(0.0617P)²+48.7258P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1384
_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. Restrained distances
 C2R-Cl3
 1.6 with sigma of 0.02
 Cl4-C2R
 1.6 with sigma of 0.02
 Cl5-C1R
 1.7 with sigma of 0.02
 C1R-Cl6
 1.6 with sigma of 0.002
 Cl4-Cl3
 2.6 with sigma of 0.04
 Cl6-Cl5
 2.6 with sigma of 0.04
 C21A-C26A \\sim C21B-C26B
 with sigma of 0.02
3. Restrained planarity
 C14, C16A, C15A, C17A, O1A
 with sigma of 0.1
 C14, C16B, C15B, C17B, O1B
 with sigma of 0.1
4. Rigid bond restraints
 C21A, C21B, C22A, C22B, C23A, C23B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27A, C27B, C28A, C28B, C29A, C29B, C30A, C30B, C31A, C31B, C32A, C32B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C21A \\sim C21B \\sim C22A \\sim C22B \\sim C23A \\sim C23B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C27A \\sim C27B \\sim C28A \\sim C28B \\sim C29A \\sim C29B \\sim C30A \\sim
C30B \\sim C31A \\sim C31B \\sim C32A \\sim C32B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C20A \\sim C20B \\sim C25A \\sim C25B \\sim C26A \\sim C26B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1B) = Uanis(C15A)
Uanis(C16B) = Uanis(C17B)
Uanis(C16A) = Uanis(C17A)
6. Same fragment restrains
{Ru1, C18B, C19B, C20B, C26B, C25B} sigma for 1-2: 0.02, 1-3: 0.04
as
{Ru1, C18A, C19A, C20A, C26A, C25A}
7. Others
 Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=Sof(H17A)=Sof(O1A)=1-FVAR(1)
 Sof(C16B)=Sof(H16B)=Sof(C15B)=Sof(H15B)=Sof(C17B)=Sof(H17B)=Sof(O1B)=FVAR(1)
 Sof(Cl6)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(Cl5)=0.5*(1-FVAR(3))
 Sof(Cl3)=Sof(Cl4)=Sof(C2R)=Sof(H2RA)=Sof(H2RB)=0.5*FVAR(3)
 Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C26B)=Sof(C25B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=
 Sof(C27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=1-FVAR(3)
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C26A)=Sof(C25A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C33(H33), C39(H39), C46(H46)
8.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C13(H13A,H13B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C1R(H1RA,H1RB),
 C2R(H2RA,H2RB)
8.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C19A(H19A), C19B(H19B), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A),
 C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C28B(H28B), C29B(H29B),
 C30B(H30B), C31B(H31B), C32B(H32B), C16B(H16B), C15B(H15B), C17B(H17B),
 C16A(H16A), C15A(H15A), C17A(H17A)
8.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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
C1 C 0.09812(12) 0.0437(3) 0.10224(15) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.06836(15) 0.0680(3) 0.17625(18) 0.0402(10) Uani 1 1 d . . . . .
H2A H 0.0862 0.1053 0.2105 0.048 Uiso 1 1 calc R . . . .
H2B H 0.0477 0.0288 0.1870 0.048 Uiso 1 1 calc R . . . .
C3 C 0.04211(14) 0.1279(3) 0.12250(17) 0.0387(10) Uani 1 1 d . . . . .
H3A H 0.0104 0.1080 0.1033 0.046 Uiso 1 1 calc R . . . .
H3B H 0.0428 0.1923 0.1336 0.046 Uiso 1 1 calc R . . . .
C4 C 0.12337(13) -0.0634(3) 0.19033(15) 0.0280(8) Uani 1 1 d . . . . .
C5 C 0.16681(13) -0.0491(3) 0.23488(15) 0.0293(8) Uani 1 1 d . . . . .
C6 C 0.18899(13) -0.1240(3) 0.26992(15) 0.0318(9) Uani 1 1 d . . . . .
H6 H 0.2181 -0.1156 0.2993 0.038 Uiso 1 1 calc R . . . .
C7 C 0.16888(14) -0.2112(3) 0.26232(17) 0.0337(9) Uani 1 1 d . . . . .
C8 C 0.12508(14) -0.2218(3) 0.21816(18) 0.0367(9) Uani 1 1 d . . . . .
H8 H 0.1111 -0.2794 0.2130 0.044 Uiso 1 1 calc R . . . .
C9 C 0.10174(13) -0.1498(3) 0.18184(16) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.18937(14) 0.0441(3) 0.24394(17) 0.0348(9) Uani 1 1 d . . . . .
H10A H 0.1848 0.0708 0.2058 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.2217 0.0375 0.2669 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.1760 0.0833 0.2650 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.19408(17) -0.2916(3) 0.2993(2) 0.0471(11) Uani 1 1 d . . . . .
H11A H 0.2059 -0.3299 0.2760 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.1734 -0.3269 0.3117 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.2191 -0.2696 0.3339 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.05518(14) -0.1635(4) 0.1330(2) 0.0447(11) Uani 1 1 d . . . . .
H12A H 0.0451 -0.2256 0.1343 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.0571 -0.1522 0.0949 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.0336 -0.1213 0.1386 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.04993(15) 0.1467(3) 0.02284(18) 0.0382(10) Uani 1 1 d . . . . .
H13A H 0.0195 0.1211 0.0022 0.046 Uiso 1 1 calc R . . . .
H13B H 0.0694 0.1245 0.0027 0.046 Uiso 1 1 calc R . . . .
C14 C 0.04702(17) 0.2471(4) 0.0178(2) 0.0490(11) Uani 1 1 d . . . . .
Ru1 Ru 0.13539(2) 0.00857(2) 0.05117(2) 0.02312(10) Uani 1 1 d D . . . .
C18A C 0.1755(3) -0.0782(4) 0.1009(3) 0.024(2) Uani 0.855(4) 1 d D . P A 1
C19A C 0.22165(15) -0.0549(4) 0.14602(18) 0.0227(9) Uani 0.855(4) 1 d D . P A 1
H19A H 0.2335 0.0046 0.1533 0.027 Uiso 0.855(4) 1 calc R . P A 1
C20A C 0.24448(14) -0.1310(3) 0.17527(18) 0.0250(9) Uani 0.855(4) 1 d D U P A 1
C26A C 0.21396(17) -0.2127(4) 0.1515(2) 0.0248(11) Uani 0.855(4) 1 d D U P A 1
C25A C 0.17250(15) -0.1816(3) 0.10882(19) 0.0253(9) Uani 0.855(4) 1 d D U P A 1
C18B C 0.1677(13) -0.0822(19) 0.101(2) 0.04(2) Uiso 0.145(4) 1 d D U P A 2
C19B C 0.1481(8) -0.1763(15) 0.0876(11) 0.030(6) Uiso 0.145(4) 1 d D U P A 2
H19B H 0.1199 -0.1912 0.0580 0.035 Uiso 0.145(4) 1 calc R . P A 2
C20B C 0.1773(8) -0.2367(15) 0.1247(11) 0.034(6) Uiso 0.145(4) 1 d D U P A 2
C26B C 0.2199(8) -0.1852(14) 0.1622(10) 0.010(6) Uiso 0.145(4) 1 d D U P A 2
C25B C 0.2156(8) -0.0928(15) 0.1458(12) 0.025(7) Uiso 0.145(4) 1 d D U P A 2
C21A C 0.22274(16) -0.3048(3) 0.1642(2) 0.0347(11) Uani 0.855(4) 1 d D U P A 1
H21A H 0.2511 -0.3244 0.1917 0.042 Uiso 0.855(4) 1 calc R . P A 1
C22A C 0.1882(3) -0.3681(4) 0.1350(4) 0.0416(17) Uani 0.855(4) 1 d . U P A 1
H22A H 0.1933 -0.4307 0.1433 0.050 Uiso 0.855(4) 1 calc R . P A 1
C23A C 0.1465(2) -0.3383(4) 0.0938(3) 0.0398(13) Uani 0.855(4) 1 d . U P A 1
H23A H 0.1234 -0.3811 0.0752 0.048 Uiso 0.855(4) 1 calc R . P A 1
C24A C 0.13860(16) -0.2451(3) 0.0796(2) 0.0334(11) Uani 0.855(4) 1 d . . P A 1
H24A H 0.1108 -0.2258 0.0509 0.040 Uiso 0.855(4) 1 calc R . P A 1
C27A C 0.2908(3) -0.1303(5) 0.2225(3) 0.0275(15) Uani 0.855(4) 1 d . U P A 1
C28A C 0.32329(16) -0.0654(4) 0.2213(2) 0.0369(11) Uani 0.855(4) 1 d . U P A 1
H28A H 0.3154 -0.0235 0.1899 0.044 Uiso 0.855(4) 1 calc R . P A 1
C29A C 0.36673(19) -0.0620(5) 0.2654(3) 0.0548(16) Uani 0.855(4) 1 d . U P A 1
H29A H 0.3878 -0.0180 0.2638 0.066 Uiso 0.855(4) 1 calc R . P A 1
C30A C 0.37877(19) -0.1244(5) 0.3121(3) 0.0635(19) Uani 0.855(4) 1 d . U P A 1
H30A H 0.4080 -0.1224 0.3420 0.076 Uiso 0.855(4) 1 calc R . P A 1
C31A C 0.34766(18) -0.1896(5) 0.3146(2) 0.0557(16) Uani 0.855(4) 1 d . U P A 1
H31A H 0.3560 -0.2316 0.3460 0.067 Uiso 0.855(4) 1 calc R . P A 1
C32A C 0.30396(17) -0.1928(4) 0.2704(2) 0.0378(12) Uani 0.855(4) 1 d . U P A 1
H32A H 0.2831 -0.2368 0.2725 0.045 Uiso 0.855(4) 1 calc R . P A 1
C21B C 0.2572(7) -0.2141(18) 0.2085(9) 0.029(5) Uani 0.145(4) 1 d D U P A 2
H21B H 0.2598 -0.2759 0.2194 0.034 Uiso 0.145(4) 1 calc R . P A 2
C22B C 0.2916(18) -0.154(3) 0.2400(19) 0.032(9) Uani 0.145(4) 1 d . U P A 2
H22B H 0.3175 -0.1730 0.2722 0.038 Uiso 0.145(4) 1 calc R . P A 2
C23B C 0.2852(10) -0.058(2) 0.2199(11) 0.037(6) Uani 0.145(4) 1 d . U P A 2
H23B H 0.3085 -0.0160 0.2394 0.044 Uiso 0.145(4) 1 calc R . P A 2
C24B C 0.2467(10) -0.026(2) 0.1739(13) 0.030(6) Uiso 0.145(4) 1 d . . P A 2
H24B H 0.2423 0.0359 0.1630 0.036 Uiso 0.145(4) 1 calc R . P A 2
C27B C 0.1661(13) -0.334(3) 0.1236(16) 0.030(6) Uani 0.145(4) 1 d . U P A 2
C28B C 0.1213(10) -0.365(2) 0.1089(15) 0.042(6) Uani 0.145(4) 1 d . U P A 2
H28B H 0.0974 -0.3219 0.0981 0.050 Uiso 0.145(4) 1 calc R . P A 2
C29B C 0.1116(11) -0.454(2) 0.1100(15) 0.046(7) Uani 0.145(4) 1 d . U P A 2
H29B H 0.0819 -0.4711 0.1049 0.056 Uiso 0.145(4) 1 calc R . P A 2
C30B C 0.1455(12) -0.523(2) 0.1188(15) 0.049(7) Uani 0.145(4) 1 d . U P A 2
H30B H 0.1378 -0.5857 0.1140 0.059 Uiso 0.145(4) 1 calc R . P A 2
C31B C 0.1895(11) -0.495(2) 0.1343(12) 0.042(6) Uani 0.145(4) 1 d . U P A 2
H31B H 0.2130 -0.5381 0.1446 0.051 Uiso 0.145(4) 1 calc R . P A 2
C32B C 0.2004(13) -0.400(3) 0.1351(19) 0.037(7) Uani 0.145(4) 1 d . U P A 2
H32B H 0.2306 -0.3813 0.1433 0.045 Uiso 0.145(4) 1 calc R . P A 2
C33 C 0.15782(13) -0.1061(3) -0.06558(16) 0.0276(8) Uani 1 1 d . . . . .
H33 H 0.1268 -0.1263 -0.0710 0.033 Uiso 1 1 calc R . . . .
C34 C 0.15979(16) -0.1160(3) -0.12774(18) 0.0409(10) Uani 1 1 d . . . . .
H34A H 0.1398 -0.0708 -0.1547 0.049 Uiso 1 1 calc R . . . .
H34B H 0.1909 -0.1051 -0.1252 0.049 Uiso 1 1 calc R . . . .
C35 C 0.14450(18) -0.2132(3) -0.1516(2) 0.0492(12) Uani 1 1 d . . . . .
H35A H 0.1123 -0.2207 -0.1582 0.059 Uiso 1 1 calc R . . . .
H35B H 0.1475 -0.2202 -0.1898 0.059 Uiso 1 1 calc R . . . .
C36 C 0.17187(17) -0.2877(3) -0.1098(2) 0.0444(11) Uani 1 1 d . . . . .
H36A H 0.2031 -0.2870 -0.1084 0.053 Uiso 1 1 calc R . . . .
H36B H 0.1586 -0.3473 -0.1251 0.053 Uiso 1 1 calc R . . . .
C37 C 0.17258(17) -0.2746(3) -0.0470(2) 0.0446(11) Uani 1 1 d . . . . .
H37A H 0.1419 -0.2835 -0.0475 0.054 Uiso 1 1 calc R . . . .
H37B H 0.1927 -0.3201 -0.0205 0.054 Uiso 1 1 calc R . . . .
C38 C 0.18939(15) -0.1786(3) -0.02428(17) 0.0358(9) Uani 1 1 d . . . . .
H38A H 0.2205 -0.1703 -0.0226 0.043 Uiso 1 1 calc R . . . .
H38B H 0.1899 -0.1711 0.0158 0.043 Uiso 1 1 calc R . . . .
C39 C 0.22140(12) 0.0582(3) -0.01388(15) 0.0258(8) Uani 1 1 d . . . . .
H39 H 0.2205 0.1200 0.0021 0.031 Uiso 1 1 calc R . . . .
C40 C 0.23575(14) 0.0730(4) -0.06732(18) 0.0460(12) Uani 1 1 d . . . . .
H40A H 0.2393 0.0137 -0.0836 0.055 Uiso 1 1 calc R . . . .
H40B H 0.2119 0.1069 -0.0984 0.055 Uiso 1 1 calc R . . . .
C41 C 0.28118(15) 0.1266(4) -0.0485(2) 0.0545(13) Uani 1 1 d . . . . .
H41A H 0.2901 0.1328 -0.0826 0.065 Uiso 1 1 calc R . . . .
H41B H 0.2769 0.1881 -0.0356 0.065 Uiso 1 1 calc R . . . .
C42 C 0.31913(13) 0.0778(3) 0.00196(18) 0.0372(9) Uani 1 1 d . . . . .
H42A H 0.3468 0.1151 0.0148 0.045 Uiso 1 1 calc R . . . .
H42B H 0.3259 0.0193 -0.0123 0.045 Uiso 1 1 calc R . . . .
C44 C 0.30486(13) 0.0612(3) 0.05468(17) 0.0385(10) Uani 1 1 d . . . . .
H44A H 0.3013 0.1200 0.0716 0.046 Uiso 1 1 calc R . . . .
H44B H 0.3288 0.0268 0.0854 0.046 Uiso 1 1 calc R . . . .
C45 C 0.25972(13) 0.0076(3) 0.03536(18) 0.0370(10) Uani 1 1 d . . . . .
H45A H 0.2639 -0.0529 0.0211 0.044 Uiso 1 1 calc R . . . .
H45B H 0.2511 -0.0009 0.0695 0.044 Uiso 1 1 calc R . . . .
C46 C 0.12753(12) 0.0839(3) -0.09367(15) 0.0276(8) Uani 1 1 d . . . . .
H46 H 0.1405 0.0792 -0.1245 0.033 Uiso 1 1 calc R . . . .
C47 C 0.07714(13) 0.0527(3) -0.12312(17) 0.0355(9) Uani 1 1 d . . . . .
H47A H 0.0759 -0.0113 -0.1354 0.043 Uiso 1 1 calc R . . . .
H47B H 0.0624 0.0575 -0.0946 0.043 Uiso 1 1 calc R . . . .
C48 C 0.05184(15) 0.1131(4) -0.17753(19) 0.0473(12) Uani 1 1 d . . . . .
H48A H 0.0655 0.1048 -0.2070 0.057 Uiso 1 1 calc R . . . .
H48B H 0.0199 0.0939 -0.1954 0.057 Uiso 1 1 calc R . . . .
C49 C 0.05405(15) 0.2140(4) -0.1606(2) 0.0509(12) Uani 1 1 d . . . . .
H49A H 0.0381 0.2233 -0.1337 0.061 Uiso 1 1 calc R . . . .
H49B H 0.0387 0.2507 -0.1962 0.061 Uiso 1 1 calc R . . . .
C50 C 0.10365(14) 0.2458(3) -0.13037(19) 0.0430(10) Uani 1 1 d . . . . .
H50A H 0.1042 0.3094 -0.1177 0.052 Uiso 1 1 calc R . . . .
H50B H 0.1186 0.2430 -0.1588 0.052 Uiso 1 1 calc R . . . .
C51 C 0.13008(13) 0.1859(3) -0.07628(17) 0.0327(9) Uani 1 1 d . . . . .
H51A H 0.1173 0.1941 -0.0459 0.039 Uiso 1 1 calc R . . . .
H51B H 0.1620 0.2053 -0.0596 0.039 Uiso 1 1 calc R . . . .
C16B C 0.0668(13) 0.393(3) 0.0227(15) 0.083(6) Uani 0.39(2) 1 d . . P B 1
H16B H 0.0845 0.4449 0.0248 0.100 Uiso 0.39(2) 1 calc R . P B 1
C15B C 0.0041(7) 0.2918(14) 0.0165(10) 0.056(4) Uani 0.39(2) 1 d . . P B 1
H15B H -0.0230 0.2649 0.0154 0.067 Uiso 0.39(2) 1 calc R . P B 1
C17B C 0.0157(7) 0.3871(13) 0.0173(12) 0.083(6) Uani 0.39(2) 1 d . . P B 1
H17B H -0.0036 0.4367 0.0150 0.100 Uiso 0.39(2) 1 calc R . P B 1
O1B O 0.0788(15) 0.305(4) 0.0234(13) 0.048(4) Uani 0.39(2) 1 d . . P B 1
C16A C 0.0599(8) 0.3964(18) 0.0113(11) 0.088(4) Uani 0.61(2) 1 d . . P B 2
H16A H 0.0743 0.4536 0.0164 0.105 Uiso 0.61(2) 1 calc R . P B 2
C15A C 0.0826(15) 0.311(4) 0.0361(12) 0.048(4) Uani 0.61(2) 1 d . . P B 2
H15A H 0.1135 0.3008 0.0589 0.057 Uiso 0.61(2) 1 calc R . P B 2
C17A C 0.0185(4) 0.3826(9) -0.0177(9) 0.088(4) Uani 0.61(2) 1 d . . P B 2
H17A H -0.0027 0.4277 -0.0381 0.105 Uiso 0.61(2) 1 calc R . P B 2
O1A O 0.0083(3) 0.2886(7) -0.0154(6) 0.090(4) Uani 0.61(2) 1 d . . P B 2
N1 N 0.09860(10) 0.0127(2) 0.15473(13) 0.0283(7) Uani 1 1 d . . . . .
N2 N 0.06791(11) 0.1123(2) 0.08385(14) 0.0334(7) Uani 1 1 d . . . . .
Cl1 Cl 0.18177(3) 0.14228(6) 0.09172(4) 0.0278(2) Uani 1 1 d . . . . .
Cl2 Cl 0.07107(3) -0.08498(7) -0.00820(4) 0.0348(2) Uani 1 1 d . . . . .
P1 P 0.16331(3) 0.00896(6) -0.03099(4) 0.0225(2) Uani 1 1 d . . . . .
Cl6 Cl 0.0021(9) 0.1846(6) 0.2575(10) 0.111(4) Uiso 0.178(3) 1 d D . P C -1
C1R C 0.0168(4) 0.2772(8) 0.2334(6) 0.006(3) Uiso 0.178(3) 1 d D . P C -1
H1RA H 0.0302 0.3200 0.2663 0.007 Uiso 0.178(3) 1 calc R . P C -1
H1RB H 0.0397 0.2631 0.2170 0.007 Uiso 0.178(3) 1 calc R . P C -1
Cl5 Cl -0.0270(5) 0.3236(10) 0.1831(6) 0.129(5) Uiso 0.178(3) 1 d D . P C -1
Cl3 Cl -0.0444(8) 0.3386(14) 0.0833(10) 0.328(11) Uiso 0.322(3) 1 d D . P C 2
Cl4 Cl -0.0165(7) 0.4617(16) 0.1532(9) 0.342(11) Uiso 0.322(3) 1 d D . P C 2
C2R C -0.0591(5) 0.4267(11) 0.1020(7) 0.052(4) Uiso 0.322(3) 1 d D . P C 2
H2RA H -0.0841 0.4165 0.1154 0.062 Uiso 0.322(3) 1 calc R . P C 2
H2RB H -0.0689 0.4705 0.0692 0.062 Uiso 0.322(3) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Ru1 2.063(4) . ?
C1 N1 1.341(5) . ?
C1 N2 1.330(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(6) . ?
C2 N1 1.481(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N2 1.469(5) . ?
C4 C5 1.397(5) . ?
C4 C9 1.403(6) . ?
C4 N1 1.434(5) . ?
C5 C6 1.391(6) . ?
C5 C10 1.503(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(6) . ?
C7 C8 1.394(6) . ?
C7 C11 1.500(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(6) . ?
C9 C12 1.505(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.462(7) . ?
C13 N2 1.453(5) . ?
C14 C15B 1.487(19) . ?
C14 O1B 1.27(6) . ?
C14 C15A 1.39(5) . ?
C14 O1A 1.323(10) . ?
Ru1 C18A 1.862(5) . ?
Ru1 C18B 1.813(16) . ?
Ru1 Cl1 2.4006(9) . ?
Ru1 Cl2 2.4058(9) . ?
Ru1 P1 2.4577(9) . ?
C18A C19A 1.487(9) . ?
C18A C25A 1.519(7) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.359(6) . ?
C20A C26A 1.496(7) . ?
C20A C27A 1.471(9) . ?
C26A C25A 1.396(6) . ?
C26A C21A 1.376(7) . ?
C25A C24A 1.383(6) . ?
C18B C19B 1.48(2) . ?
C18B C25B 1.49(2) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.338(18) . ?
C20B C26B 1.501(18) . ?
C20B C27B 1.45(4) . ?
C26B C25B 1.389(18) . ?
C26B C21B 1.345(18) . ?
C25B C24B 1.36(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.392(8) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.381(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.394(7) . ?
C24A H24A 0.9300 . ?
C27A C28A 1.398(9) . ?
C27A C32A 1.403(7) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.379(7) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.383(8) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.379(8) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.385(7) . ?
C32A H32A 0.9300 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.37(5) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.46(5) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.38(4) . ?
C24B H24B 0.9300 . ?
C27B C28B 1.39(4) . ?
C27B C32B 1.39(5) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.33(4) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.43(4) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.36(5) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.42(6) . ?
C32B H32B 0.9300 . ?
C33 H33 0.9800 . ?
C33 C34 1.534(5) . ?
C33 C38 1.528(5) . ?
C33 P1 1.845(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.529(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.506(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.522(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.516(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9800 . ?
C39 C40 1.537(5) . ?
C39 C45 1.523(5) . ?
C39 P1 1.856(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.536(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.520(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C44 1.523(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.528(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46 0.9800 . ?
C46 C47 1.538(5) . ?
C46 C51 1.532(5) . ?
C46 P1 1.857(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.529(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.515(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.521(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.526(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C16B H16B 0.9300 . ?
C16B C17B 1.57(5) . ?
C16B O1B 1.32(6) . ?
C15B H15B 0.9300 . ?
C15B C17B 1.43(3) . ?
C17B H17B 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.44(5) . ?
C16A C17A 1.24(2) . ?
C15A H15A 0.9300 . ?
C17A H17A 0.9300 . ?
C17A O1A 1.407(15) . ?
Cl6 C1R 1.599(2) . ?
C1R H1RA 0.9700 . ?
C1R H1RB 0.9700 . ?
C1R Cl5 1.598(14) . ?
Cl3 Cl4 2.38(2) . ?
Cl3 C2R 1.485(16) . ?
Cl4 C2R 1.525(16) . ?
C2R H2RA 0.9700 . ?
C2R H2RB 0.9700 . ?

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
N1 C1 Ru1 132.7(3) . . ?
N2 C1 Ru1 118.7(3) . . ?
N2 C1 N1 108.5(3) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 102.8(3) . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
N2 C3 C2 101.8(3) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C5 C4 C9 121.5(4) . . ?
C5 C4 N1 119.9(3) . . ?
C9 C4 N1 118.5(3) . . ?
C4 C5 C10 121.0(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C10 120.9(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C11 121.1(4) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C11 121.0(4) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(4) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C12 120.4(4) . . ?
C8 C9 C4 118.1(4) . . ?
C8 C9 C12 121.5(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.5(4) . . ?
C13 C14 C15B 117.6(10) . . ?
O1B C14 C13 129(2) . . ?
O1B C14 C15B 113(2) . . ?
C15A C14 C13 128(2) . . ?
O1A C14 C13 121.2(6) . . ?
O1A C14 C15A 110(2) . . ?
C1 Ru1 Cl1 87.21(11) . . ?
C1 Ru1 Cl2 87.49(10) . . ?
C1 Ru1 P1 160.30(11) . . ?
C18A Ru1 C1 100.3(3) . . ?
C18A Ru1 Cl1 97.2(3) . . ?
C18A Ru1 Cl2 102.3(3) . . ?
C18A Ru1 P1 99.3(3) . . ?
C18B Ru1 C1 95(2) . . ?
C18B Ru1 Cl1 102.4(10) . . ?
C18B Ru1 Cl2 96.8(10) . . ?
C18B Ru1 P1 105(2) . . ?
Cl1 Ru1 Cl2 160.39(4) . . ?
Cl1 Ru1 P1 88.87(3) . . ?
Cl2 Ru1 P1 89.79(3) . . ?
C19A C18A Ru1 123.6(5) . . ?
C19A C18A C25A 102.8(4) . . ?
C25A C18A Ru1 133.6(6) . . ?
C18A C19A H19A 124.0 . . ?
C20A C19A C18A 111.9(5) . . ?
C20A C19A H19A 124.0 . . ?
C19A C20A C26A 108.0(4) . . ?
C19A C20A C27A 124.8(5) . . ?
C27A C20A C26A 127.2(4) . . ?
C25A C26A C20A 108.1(4) . . ?
C21A C26A C20A 129.7(4) . . ?
C21A C26A C25A 122.1(5) . . ?
C26A C25A C18A 109.1(5) . . ?
C24A C25A C18A 131.7(5) . . ?
C24A C25A C26A 119.0(5) . . ?
C19B C18B Ru1 116.2(18) . . ?
C19B C18B C25B 106.5(15) . . ?
C25B C18B Ru1 135(2) . . ?
C18B C19B H19B 125.2 . . ?
C20B C19B C18B 109.5(16) . . ?
C20B C19B H19B 125.2 . . ?
C19B C20B C26B 107.9(16) . . ?
C19B C20B C27B 121(2) . . ?
C27B C20B C26B 131(2) . . ?
C25B C26B C20B 109.9(15) . . ?
C21B C26B C20B 130(2) . . ?
C21B C26B C25B 120(2) . . ?
C26B C25B C18B 105.6(15) . . ?
C24B C25B C18B 129(2) . . ?
C24B C25B C26B 125(2) . . ?
C26A C21A H21A 120.8 . . ?
C26A C21A C22A 118.4(5) . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A C21A 120.3(6) . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A H23A 119.6 . . ?
C22A C23A C24A 120.8(6) . . ?
C24A C23A H23A 119.6 . . ?
C25A C24A C23A 119.3(5) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C28A C27A C20A 120.3(5) . . ?
C28A C27A C32A 117.6(6) . . ?
C32A C27A C20A 122.1(6) . . ?
C27A C28A H28A 119.1 . . ?
C29A C28A C27A 121.7(5) . . ?
C29A C28A H28A 119.1 . . ?
C28A C29A H29A 120.3 . . ?
C28A C29A C30A 119.5(5) . . ?
C30A C29A H29A 120.3 . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A C29A 120.4(5) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 119.9 . . ?
C30A C31A C32A 120.1(5) . . ?
C32A C31A H31A 119.9 . . ?
C27A C32A H32A 119.6 . . ?
C31A C32A C27A 120.7(6) . . ?
C31A C32A H32A 119.6 . . ?
C26B C21B H21B 119.4 . . ?
C26B C21B C22B 121(3) . . ?
C22B C21B H21B 119.4 . . ?
C21B C22B H22B 121.9 . . ?
C21B C22B C23B 116(4) . . ?
C23B C22B H22B 121.9 . . ?
C22B C23B H23B 118.1 . . ?
C24B C23B C22B 124(3) . . ?
C24B C23B H23B 118.1 . . ?
C25B C24B C23B 114(3) . . ?
C25B C24B H24B 123.0 . . ?
C23B C24B H24B 123.0 . . ?
C28B C27B C20B 122(3) . . ?
C32B C27B C20B 120(4) . . ?
C32B C27B C28B 118(4) . . ?
C27B C28B H28B 119.1 . . ?
C29B C28B C27B 122(3) . . ?
C29B C28B H28B 119.1 . . ?
C28B C29B H29B 119.1 . . ?
C28B C29B C30B 122(3) . . ?
C30B C29B H29B 119.1 . . ?
C29B C30B H30B 121.6 . . ?
C31B C30B C29B 117(3) . . ?
C31B C30B H30B 121.6 . . ?
C30B C31B H31B 119.4 . . ?
C30B C31B C32B 121(3) . . ?
C32B C31B H31B 119.4 . . ?
C27B C32B C31B 120(4) . . ?
C27B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C34 C33 H33 104.4 . . ?
C34 C33 P1 119.8(3) . . ?
C38 C33 H33 104.4 . . ?
C38 C33 C34 108.5(3) . . ?
C38 C33 P1 113.6(3) . . ?
P1 C33 H33 104.4 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 C33 109.4(4) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.0(4) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.6(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C36 110.4(4) . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C33 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C37 C38 C33 110.1(3) . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 H39 105.4 . . ?
C40 C39 P1 116.4(3) . . ?
C45 C39 H39 105.4 . . ?
C45 C39 C40 109.1(3) . . ?
C45 C39 P1 114.1(3) . . ?
P1 C39 H39 105.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 C39 111.0(4) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.1(4) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C44 110.8(3) . . ?
H42A C42 H42B 108.1 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C42 C44 H44A 109.4 . . ?
C42 C44 H44B 109.4 . . ?
C42 C44 C45 111.1(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C39 C45 C44 111.2(3) . . ?
C39 C45 H45A 109.4 . . ?
C39 C45 H45B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 H46 106.4 . . ?
C47 C46 P1 113.8(3) . . ?
C51 C46 H46 106.4 . . ?
C51 C46 C47 110.4(3) . . ?
C51 C46 P1 112.9(2) . . ?
P1 C46 H46 106.4 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 C46 109.7(3) . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C47 111.5(4) . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 C50 110.8(4) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.4(4) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C46 C51 H51A 109.4 . . ?
C46 C51 H51B 109.4 . . ?
C50 C51 C46 111.1(3) . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C17B C16B H16B 128.4 . . ?
O1B C16B H16B 128.4 . . ?
O1B C16B C17B 103(4) . . ?
C14 C15B H15B 129.3 . . ?
C17B C15B C14 101.4(16) . . ?
C17B C15B H15B 129.3 . . ?
C16B C17B H17B 126.3 . . ?
C15B C17B C16B 107.4(19) . . ?
C15B C17B H17B 126.3 . . ?
C14 O1B C16B 115(4) . . ?
C15A C16A H16A 125.0 . . ?
C17A C16A H16A 125.0 . . ?
C17A C16A C15A 110(3) . . ?
C14 C15A C16A 103(3) . . ?
C14 C15A H15A 128.4 . . ?
C16A C15A H15A 128.4 . . ?
C16A C17A H17A 125.0 . . ?
C16A C17A O1A 110.0(14) . . ?
O1A C17A H17A 125.0 . . ?
C14 O1A C17A 107.0(9) . . ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C4 129.4(3) . . ?
C4 N1 C2 118.7(3) . . ?
C1 N2 C3 113.5(3) . . ?
C1 N2 C13 123.3(3) . . ?
C13 N2 C3 119.8(3) . . ?
C33 P1 Ru1 111.33(12) . . ?
C33 P1 C39 111.35(17) . . ?
C33 P1 C46 103.65(17) . . ?
C39 P1 Ru1 116.36(11) . . ?
C39 P1 C46 101.34(16) . . ?
C46 P1 Ru1 111.67(12) . . ?
Cl6 C1R H1RA 109.6 . . ?
Cl6 C1R H1RB 109.6 . . ?
H1RA C1R H1RB 108.1 . . ?
Cl5 C1R Cl6 110.3(12) . . ?
Cl5 C1R H1RA 109.6 . . ?
Cl5 C1R H1RB 109.6 . . ?
C2R Cl3 Cl4 38.2(8) . . ?
C2R Cl4 Cl3 37.0(8) . . ?
Cl3 C2R Cl4 104.8(14) . . ?
Cl3 C2R H2RA 110.8 . . ?
Cl3 C2R H2RB 110.8 . . ?
Cl4 C2R H2RA 110.8 . . ?
Cl4 C2R H2RB 110.8 . . ?
H2RA C2R H2RB 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 C18A C19A -91.7(7) . . . . ?
C1 Ru1 C18A C25A 87.5(8) . . . . ?
C1 Ru1 C18B C19B 92(4) . . . . ?
C1 Ru1 C18B C25B -105(6) . . . . ?
C2 C3 N2 C1 10.7(5) . . . . ?
C2 C3 N2 C13 170.7(4) . . . . ?
C3 C2 N1 C1 10.1(5) . . . . ?
C3 C2 N1 C4 -169.7(3) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C4 C9 C8 -1.4(5) . . . . ?
C5 C4 C9 C12 -179.2(3) . . . . ?
C5 C4 N1 C1 91.8(5) . . . . ?
C5 C4 N1 C2 -88.5(4) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C5 C6 C7 C11 178.0(3) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C7 C8 C9 C4 0.0(6) . . . . ?
C7 C8 C9 C12 177.8(4) . . . . ?
C9 C4 C5 C6 1.9(5) . . . . ?
C9 C4 C5 C10 -179.3(3) . . . . ?
C9 C4 N1 C1 -92.3(5) . . . . ?
C9 C4 N1 C2 87.4(4) . . . . ?
C10 C5 C6 C7 -179.8(3) . . . . ?
C11 C7 C8 C9 -177.5(4) . . . . ?
C13 C14 C15B C17B 174.6(10) . . . . ?
C13 C14 O1B C16B -173.2(15) . . . . ?
C13 C14 C15A C16A 171.2(11) . . . . ?
C13 C14 O1A C17A -171.7(9) . . . . ?
C14 C13 N2 C1 -137.4(4) . . . . ?
C14 C13 N2 C3 64.7(5) . . . . ?
C14 C15B C17B C16B -3.1(15) . . . . ?
Ru1 C1 N1 C2 173.6(3) . . . . ?
Ru1 C1 N1 C4 -6.6(6) . . . . ?
Ru1 C1 N2 C3 177.4(3) . . . . ?
Ru1 C1 N2 C13 18.2(5) . . . . ?
Ru1 C18A C19A C20A -178.3(5) . . . . ?
Ru1 C18A C25A C26A 177.6(7) . . . . ?
Ru1 C18A C25A C24A 1.9(12) . . . . ?
Ru1 C18B C19B C20B 175(3) . . . . ?
Ru1 C18B C25B C26B -171(5) . . . . ?
Ru1 C18B C25B C24B 20(9) . . . . ?
C18A Ru1 C18B C19B -131(19) . . . . ?
C18A Ru1 C18B C25B 31(10) . . . . ?
C18A C19A C20A C26A -0.7(6) . . . . ?
C18A C19A C20A C27A -179.7(6) . . . . ?
C18A C25A C24A C23A 175.7(6) . . . . ?
C19A C18A C25A C26A -3.1(7) . . . . ?
C19A C18A C25A C24A -178.8(5) . . . . ?
C19A C20A C26A C25A -1.4(5) . . . . ?
C19A C20A C26A C21A 175.4(5) . . . . ?
C19A C20A C27A C28A -32.4(9) . . . . ?
C19A C20A C27A C32A 146.8(6) . . . . ?
C20A C26A C25A C18A 2.8(6) . . . . ?
C20A C26A C25A C24A 179.1(4) . . . . ?
C20A C26A C21A C22A -179.0(5) . . . . ?
C20A C27A C28A C29A 178.9(6) . . . . ?
C20A C27A C32A C31A -179.2(6) . . . . ?
C26A C20A C27A C28A 148.8(6) . . . . ?
C26A C20A C27A C32A -32.0(9) . . . . ?
C26A C25A C24A C23A 0.4(7) . . . . ?
C26A C21A C22A C23A 0.8(10) . . . . ?
C25A C18A C19A C20A 2.3(7) . . . . ?
C25A C26A C21A C22A -2.7(8) . . . . ?
C18B Ru1 C18A C19A -136(16) . . . . ?
C18B Ru1 C18A C25A 43(15) . . . . ?
C18B C19B C20B C26B -4(4) . . . . ?
C18B C19B C20B C27B 177(4) . . . . ?
C18B C25B C24B C23B 170(4) . . . . ?
C19B C18B C25B C26B -8(5) . . . . ?
C19B C18B C25B C24B -177(3) . . . . ?
C19B C20B C26B C25B -1(4) . . . . ?
C19B C20B C26B C21B 174(3) . . . . ?
C19B C20B C27B C28B -32(5) . . . . ?
C19B C20B C27B C32B 145(4) . . . . ?
C20B C26B C25B C18B 5(4) . . . . ?
C20B C26B C25B C24B 175(3) . . . . ?
C20B C26B C21B C22B -175(3) . . . . ?
C20B C27B C28B C29B -178(3) . . . . ?
C20B C27B C32B C31B 180(3) . . . . ?
C26B C20B C27B C28B 149(3) . . . . ?
C26B C20B C27B C32B -33(6) . . . . ?
C26B C25B C24B C23B 3(5) . . . . ?
C26B C21B C22B C23B 0(5) . . . . ?
C25B C18B C19B C20B 7(5) . . . . ?
C25B C26B C21B C22B 0(5) . . . . ?
C21A C26A C25A C18A -174.2(5) . . . . ?
C21A C26A C25A C24A 2.1(7) . . . . ?
C21A C22A C23A C24A 1.6(10) . . . . ?
C22A C23A C24A C25A -2.1(9) . . . . ?
C27A C20A C26A C25A 177.6(5) . . . . ?
C27A C20A C26A C21A -5.6(8) . . . . ?
C27A C28A C29A C30A 0.3(10) . . . . ?
C28A C27A C32A C31A 0.0(10) . . . . ?
C28A C29A C30A C31A 0.0(11) . . . . ?
C29A C30A C31A C32A -0.3(11) . . . . ?
C30A C31A C32A C27A 0.3(10) . . . . ?
C32A C27A C28A C29A -0.3(10) . . . . ?
C21B C26B C25B C18B -170(4) . . . . ?
C21B C26B C25B C24B -1(5) . . . . ?
C21B C22B C23B C24B 3(5) . . . . ?
C22B C23B C24B C25B -4(5) . . . . ?
C27B C20B C26B C25B 178(3) . . . . ?
C27B C20B C26B C21B -7(6) . . . . ?
C27B C28B C29B C30B -8(6) . . . . ?
C28B C27B C32B C31B -3(6) . . . . ?
C28B C29B C30B C31B 9(5) . . . . ?
C29B C30B C31B C32B -7(5) . . . . ?
C30B C31B C32B C27B 4(6) . . . . ?
C32B C27B C28B C29B 5(6) . . . . ?
C33 C34 C35 C36 -55.4(5) . . . . ?
C34 C33 C38 C37 -62.4(4) . . . . ?
C34 C33 P1 Ru1 162.4(3) . . . . ?
C34 C33 P1 C39 -66.0(3) . . . . ?
C34 C33 P1 C46 42.2(3) . . . . ?
C34 C35 C36 C37 52.7(5) . . . . ?
C35 C36 C37 C38 -54.1(5) . . . . ?
C36 C37 C38 C33 59.6(5) . . . . ?
C38 C33 C34 C35 59.1(5) . . . . ?
C38 C33 P1 Ru1 -67.1(3) . . . . ?
C38 C33 P1 C39 64.6(3) . . . . ?
C38 C33 P1 C46 172.7(3) . . . . ?
C39 C40 C41 C42 56.7(6) . . . . ?
C40 C39 C45 C44 58.0(5) . . . . ?
C40 C39 P1 Ru1 -170.4(3) . . . . ?
C40 C39 P1 C33 60.6(4) . . . . ?
C40 C39 P1 C46 -49.1(4) . . . . ?
C40 C41 C42 C44 -55.3(6) . . . . ?
C41 C42 C44 C45 55.7(5) . . . . ?
C42 C44 C45 C39 -57.8(5) . . . . ?
C45 C39 C40 C41 -57.4(5) . . . . ?
C45 C39 P1 Ru1 61.1(3) . . . . ?
C45 C39 P1 C33 -67.9(3) . . . . ?
C45 C39 P1 C46 -177.5(3) . . . . ?
C46 C47 C48 C49 -57.8(5) . . . . ?
C47 C46 C51 C50 -56.3(4) . . . . ?
C47 C46 P1 Ru1 -62.2(3) . . . . ?
C47 C46 P1 C33 57.8(3) . . . . ?
C47 C46 P1 C39 173.3(3) . . . . ?
C47 C48 C49 C50 57.0(5) . . . . ?
C48 C49 C50 C51 -55.5(5) . . . . ?
C49 C50 C51 C46 55.5(5) . . . . ?
C51 C46 C47 C48 57.1(4) . . . . ?
C51 C46 P1 Ru1 64.7(3) . . . . ?
C51 C46 P1 C33 -175.3(3) . . . . ?
C51 C46 P1 C39 -59.8(3) . . . . ?
C15B C14 O1B C16B -5(2) . . . . ?
C15B C14 C15A C16A -34.1(15) . . . . ?
C15B C14 O1A C17A 94(2) . . . . ?
C17B C16B O1B C14 2(2) . . . . ?
O1B C14 C15B C17B 4.8(15) . . . . ?
O1B C14 C15A C16A 74(20) . . . . ?
O1B C14 O1A C17A -13.0(18) . . . . ?
O1B C16B C17B C15B 0.9(19) . . . . ?
C16A C17A O1A C14 0(2) . . . . ?
C15A C14 C15B C17B 17(2) . . . . ?
C15A C14 O1B C16B -81(20) . . . . ?
C15A C14 O1A C17A -1.3(17) . . . . ?
C15A C16A C17A O1A 1(2) . . . . ?
C17A C16A C15A C14 -1.6(18) . . . . ?
O1A C14 C15B C17B -80(2) . . . . ?
O1A C14 O1B C16B 30.3(19) . . . . ?
O1A C14 C15A C16A 1.8(15) . . . . ?
N1 C1 N2 C3 -4.8(5) . . . . ?
N1 C1 N2 C13 -164.0(4) . . . . ?
N1 C2 C3 N2 -11.5(4) . . . . ?
N1 C4 C5 C6 177.6(3) . . . . ?
N1 C4 C5 C10 -3.5(5) . . . . ?
N1 C4 C9 C8 -177.2(3) . . . . ?
N1 C4 C9 C12 5.0(5) . . . . ?
N2 C1 N1 C2 -3.7(4) . . . . ?
N2 C1 N1 C4 176.0(4) . . . . ?
N2 C13 C14 C15B -88.5(10) . . . . ?
N2 C13 C14 O1B 79.4(17) . . . . ?
N2 C13 C14 C15A 64.4(16) . . . . ?
N2 C13 C14 O1A -127.2(9) . . . . ?
Cl1 Ru1 C18A C19A -3.3(7) . . . . ?
Cl1 Ru1 C18A C25A 175.9(8) . . . . ?
Cl1 Ru1 C18B C19B -179(4) . . . . ?
Cl1 Ru1 C18B C25B -17(7) . . . . ?
Cl2 Ru1 C18A C19A 178.6(6) . . . . ?
Cl2 Ru1 C18A C25A -2.2(9) . . . . ?
Cl2 Ru1 C18B C19B 4(5) . . . . ?
Cl2 Ru1 C18B C25B 167(6) . . . . ?
P1 Ru1 C18A C19A 86.8(6) . . . . ?
P1 Ru1 C18A C25A -94.0(8) . . . . ?
P1 Ru1 C18B C19B -87(4) . . . . ?
P1 Ru1 C18B C25B 75(7) . . . . ?
P1 C33 C34 C35 -168.2(3) . . . . ?
P1 C33 C38 C37 161.7(3) . . . . ?
P1 C39 C40 C41 171.8(3) . . . . ?
P1 C39 C45 C44 -170.0(3) . . . . ?
P1 C46 C47 C48 -174.8(3) . . . . ?
P1 C46 C51 C50 175.0(3) . . . . ?

_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_5c
_database_code_depnum_ccdc_archive 'CCDC 1453868'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H65 Cl2 N2 P Ru S'
_chemical_formula_sum            'C54 H65 Cl2 N2 P Ru S'
_chemical_formula_weight         977.08
_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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2136(7)
_cell_length_b                   14.4024(3)
_cell_length_c                   24.4525(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.527(3)
_cell_angle_gamma                90
_cell_volume                     10199.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4910
_cell_measurement_theta_min      2.2280
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;  
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       cuboid
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         1.745
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6721
_reflns_number_total             9687
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.928
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.031
_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)+(0.0807P)²+45.0311P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, S1A
 with sigma of 0.1
 C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, S1B
 with sigma of 0.1
 C31A, C32A, C33A, C34A, C35A, C36A
 with sigma of 0.1
 C31B, C32B, C33B, C34B, C35B, C36B
 with sigma of 0.1
3. Rigid bond restraints
 C31A, C31B, C32A, C32B, C33A, C33B, C34A, C34B, C35A, C35B, C36A, C36B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1A, S1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14A, C14B, C15A, C15B, C16A, C16B, C17A, C17B, C18A, C18B, C19A, C19B, C20A,
 C20B, C21A, C21B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31A \\sim C31B \\sim C32A \\sim C32B \\sim C33A \\sim C33B \\sim C34A \\sim
C34B \\sim C35A \\sim C35B \\sim C36A \\sim C36B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
S1A \\sim S1B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C14A \\sim C14B \\sim C15A \\sim C15B \\sim C16A \\sim C16B \\sim C17A \\sim
C17B \\sim C18A \\sim C18B \\sim C19A \\sim C19B \\sim C20A \\sim C20B \\sim
C21A \\sim C21B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Same fragment restrains
{S1B, C14B, C15B, C16B, C21B} sigma for 1-2: 0.02, 1-3: 0.04
as
{S1A, C14A, C15A, C16A, C21A}
{C17B, C18B, C19B, C20B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17A, C18A, C19A, C20A}
{C31B, C32B, C33B, C34B, C35B, C36B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C31A, C32A, C33A, C34A, C35A, C36A}
6. Others
 Sof(H13C)=Sof(H13D)=Sof(S1B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(C21B)=Sof(C20A)=Sof(H20A)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=Sof(H19B)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(S1A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(C21A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20B)=Sof(H20B)=FVAR(1)
 Sof(C31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=
 Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=1-FVAR(2)
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C37(H37), C48(H48), C49(H49)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C13(H13A,H13B), C13(H13C,H13D), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15A(H15A), C15B(H15B), C17A(H17A), C18A(H18A), C19A(H19A),
 C20A(H20A), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B), C24(H24), C25(H25),
  C26(H26), C27(H27), C30(H30), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.12977(2) 0.50278(3) 0.08189(2) 0.02816(14) Uani 1 1 d . . . . .
P1 P 0.16028(4) 0.50447(9) -0.00732(5) 0.0273(3) Uani 1 1 d . . . . .
Cl2 Cl 0.06838(4) 0.39890(9) 0.04538(6) 0.0377(3) Uani 1 1 d . . . . .
Cl1 Cl 0.17050(5) 0.64589(8) 0.10517(6) 0.0362(3) Uani 1 1 d . . . . .
N1 N 0.08732(16) 0.5012(3) 0.19296(19) 0.0408(11) Uani 1 1 d . . . . .
N2 N 0.05551(15) 0.5969(3) 0.13045(19) 0.0385(11) Uani 1 1 d . . . . .
C1 C 0.08879(18) 0.5329(3) 0.1417(2) 0.0334(12) Uani 1 1 d . . . . .
C2 C 0.0526(3) 0.5504(5) 0.2210(3) 0.071(2) Uani 1 1 d . . . . .
H2A H 0.0675 0.5928 0.2498 0.086 Uiso 1 1 calc R . . . .
H2B H 0.0327 0.5061 0.2379 0.086 Uiso 1 1 calc R . . . .
C3 C 0.0252(2) 0.6042(4) 0.1739(3) 0.0517(16) Uani 1 1 d . . . . .
H3A H -0.0052 0.5752 0.1623 0.062 Uiso 1 1 calc R . . . .
H3B H 0.0207 0.6697 0.1843 0.062 Uiso 1 1 calc R . . . .
C4 C 0.11726(18) 0.4355(4) 0.2250(2) 0.0343(12) Uani 1 1 d . . . . .
C5 C 0.10245(17) 0.3429(4) 0.2265(2) 0.0348(12) Uani 1 1 d . . . . .
C6 C 0.13063(19) 0.2804(4) 0.2592(2) 0.0385(13) Uani 1 1 d . . . . .
H6 H 0.1215 0.2172 0.2602 0.046 Uiso 1 1 calc R . . . .
C7 C 0.17161(19) 0.3080(4) 0.2901(2) 0.0387(13) Uani 1 1 d . . . . .
C8 C 0.1847(2) 0.4005(4) 0.2881(2) 0.0425(14) Uani 1 1 d . . . . .
H8 H 0.2127 0.4202 0.3092 0.051 Uiso 1 1 calc R . . . .
C9 C 0.1575(2) 0.4658(4) 0.2556(2) 0.0374(13) Uani 1 1 d . . . . .
C10 C 0.1723(2) 0.5665(4) 0.2536(2) 0.0551(17) Uani 1 1 d . . . . .
H10A H 0.1699 0.5868 0.2150 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.2043 0.5728 0.2710 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.1521 0.6050 0.2733 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.0584(2) 0.3114(4) 0.1935(3) 0.0520(16) Uani 1 1 d . . . . .
H11A H 0.0552 0.2441 0.1975 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.0590 0.3267 0.1545 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.0323 0.3429 0.2068 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.2012(2) 0.2376(4) 0.3235(2) 0.0473(15) Uani 1 1 d . . . . .
H12A H 0.2299 0.2671 0.3401 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.2084 0.1866 0.2995 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.1846 0.2131 0.3527 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.04095(19) 0.6316(4) 0.0749(2) 0.0391(13) Uani 1 1 d . . . . .
H13A H 0.0147 0.5932 0.0582 0.047 Uiso 0.497(15) 1 calc R . P A 1
H13B H 0.0666 0.6217 0.0528 0.047 Uiso 0.497(15) 1 calc R . P A 1
H13C H 0.0143 0.5951 0.0572 0.047 Uiso 0.503(15) 1 calc R . P A 2
H13D H 0.0665 0.6255 0.0522 0.047 Uiso 0.503(15) 1 calc R . P A 2
S1A S 0.06821(12) 0.8158(2) 0.0870(3) 0.0419(14) Uiso 0.497(15) 1 d D U P A 1
C14A C 0.0269(4) 0.7301(8) 0.0692(7) 0.035(5) Uiso 0.497(15) 1 d D U P A 1
C15A C -0.0153(4) 0.7713(9) 0.0499(6) 0.042(5) Uiso 0.497(15) 1 d D U P A 1
H15A H -0.0421 0.7370 0.0360 0.050 Uiso 0.497(15) 1 calc R . P A 1
C16A C -0.0142(5) 0.8708(10) 0.0531(5) 0.054(4) Uiso 0.497(15) 1 d D U P A 1
C21A C 0.0284(5) 0.9032(9) 0.0744(7) 0.059(5) Uiso 0.497(15) 1 d D U P A 1
S1B S 0.06566(15) 0.8174(3) 0.1075(4) 0.0568(14) Uiso 0.503(15) 1 d D U P A 2
C14B C 0.0274(4) 0.7325(8) 0.0785(7) 0.039(6) Uiso 0.503(15) 1 d D U P A 2
C15B C -0.0172(4) 0.7659(8) 0.0610(6) 0.034(4) Uiso 0.503(15) 1 d D U P A 2
H15B H -0.0427 0.7280 0.0469 0.041 Uiso 0.503(15) 1 calc R . P A 2
C16B C -0.0193(4) 0.8641(9) 0.0673(5) 0.047(4) Uiso 0.503(15) 1 d D U P A 2
C21B C 0.0229(4) 0.9016(8) 0.0892(7) 0.052(5) Uiso 0.503(15) 1 d D U P A 2
C17A C -0.0498(6) 0.9323(10) 0.0364(7) 0.059(4) Uiso 0.497(15) 1 d D U P A 1
H17A H -0.0794 0.9104 0.0208 0.071 Uiso 0.497(15) 1 calc R . P A 1
C18A C -0.0413(7) 1.0252(11) 0.0431(8) 0.082(5) Uiso 0.497(15) 1 d D U P A 1
H18A H -0.0654 1.0684 0.0324 0.098 Uiso 0.497(15) 1 calc R . P A 1
C19A C 0.0010(7) 1.0563(13) 0.0646(8) 0.096(6) Uiso 0.497(15) 1 d D U P A 1
H19A H 0.0061 1.1212 0.0687 0.115 Uiso 0.497(15) 1 calc R . P A 1
C20A C 0.0373(6) 0.9950(12) 0.0810(8) 0.077(5) Uiso 0.503(15) 1 d D U P A 1
H20A H 0.0670 1.0169 0.0961 0.092 Uiso 0.503(15) 1 calc R . P A 1
C17B C -0.0596(6) 0.9187(10) 0.0555(7) 0.066(4) Uiso 0.503(15) 1 d D U P A 2
H17B H -0.0887 0.8908 0.0439 0.079 Uiso 0.503(15) 1 calc R . P A 2
C18B C -0.0556(6) 1.0123(11) 0.0612(7) 0.076(5) Uiso 0.503(15) 1 d D U P A 2
H18B H -0.0817 1.0511 0.0515 0.091 Uiso 0.503(15) 1 calc R . P A 2
C19B C -0.0142(6) 1.0498(11) 0.0807(7) 0.069(5) Uiso 0.503(15) 1 d D U P A 2
H19B H -0.0128 1.1156 0.0809 0.083 Uiso 0.503(15) 1 calc R . P A 2
C20B C 0.0271(7) 1.0031(13) 0.1009(8) 0.083(6) Uiso 0.497(15) 1 d D U P A 2
H20B H 0.0540 1.0323 0.1193 0.100 Uiso 0.497(15) 1 calc R . P A 2
C22 C 0.17102(18) 0.4218(3) 0.1210(2) 0.0342(12) Uani 1 1 d . . . . .
C23 C 0.1723(2) 0.3174(4) 0.1301(3) 0.0498(16) Uani 1 1 d . . . . .
C24 C 0.1434(3) 0.2496(5) 0.1115(3) 0.0644(19) Uani 1 1 d . . . . .
H24 H 0.1150 0.2636 0.0895 0.077 Uiso 1 1 calc R . . . .
C25 C 0.1559(3) 0.1539(5) 0.1254(4) 0.073(2) Uani 1 1 d . . . . .
H25 H 0.1353 0.1054 0.1123 0.088 Uiso 1 1 calc R . . . .
C26 C 0.1958(3) 0.1328(5) 0.1563(4) 0.080(2) Uani 1 1 d . . . . .
H26 H 0.2031 0.0701 0.1659 0.096 Uiso 1 1 calc R . . . .
C27 C 0.2275(3) 0.2058(5) 0.1749(3) 0.075(2) Uani 1 1 d . . . . .
H27 H 0.2565 0.1914 0.1953 0.090 Uiso 1 1 calc R . . . .
C28 C 0.2155(2) 0.2980(4) 0.1629(2) 0.0444(15) Uani 1 1 d . . . . .
C29 C 0.2411(2) 0.3826(5) 0.1770(3) 0.0555(17) Uani 1 1 d . . . . .
C30 C 0.2161(2) 0.4525(5) 0.1535(2) 0.0470(15) Uani 1 1 d . . . . .
H30 H 0.2257 0.5156 0.1569 0.056 Uiso 1 1 calc R . . . .
C31A C 0.2857(3) 0.3971(7) 0.2140(4) 0.042(2) Uani 0.756(9) 1 d D U P B 1
C32A C 0.2989(3) 0.3384(6) 0.2572(4) 0.051(2) Uani 0.756(9) 1 d D U P B 1
H32A H 0.2793 0.2884 0.2643 0.061 Uiso 0.756(9) 1 calc R . P B 1
C33A C 0.3411(3) 0.3513(7) 0.2915(4) 0.060(3) Uani 0.756(9) 1 d D U P B 1
H33A H 0.3497 0.3108 0.3217 0.072 Uiso 0.756(9) 1 calc R . P B 1
C34A C 0.3699(3) 0.4240(6) 0.2806(4) 0.063(3) Uani 0.756(9) 1 d D U P B 1
H34A H 0.3982 0.4335 0.3038 0.076 Uiso 0.756(9) 1 calc R . P B 1
C35A C 0.3579(3) 0.4828(6) 0.2362(4) 0.059(2) Uani 0.756(9) 1 d D U P B 1
H35A H 0.3784 0.5302 0.2276 0.070 Uiso 0.756(9) 1 calc R . P B 1
C36A C 0.3143(3) 0.4706(6) 0.2037(4) 0.054(2) Uani 0.756(9) 1 d D U P B 1
H36A H 0.3046 0.5131 0.1748 0.065 Uiso 0.756(9) 1 calc R . P B 1
C31B C 0.2897(9) 0.364(2) 0.2032(11) 0.052(6) Uani 0.244(9) 1 d D U P B 2
C32B C 0.3065(9) 0.297(2) 0.2397(12) 0.078(7) Uani 0.244(9) 1 d D U P B 2
H32B H 0.2862 0.2509 0.2498 0.094 Uiso 0.244(9) 1 calc R . P B 2
C33B C 0.3535(9) 0.295(2) 0.2629(12) 0.085(7) Uani 0.244(9) 1 d D U P B 2
H33B H 0.3641 0.2470 0.2879 0.102 Uiso 0.244(9) 1 calc R . P B 2
C34B C 0.3843(9) 0.363(2) 0.2497(12) 0.075(6) Uani 0.244(9) 1 d D U P B 2
H34B H 0.4152 0.3636 0.2675 0.090 Uiso 0.244(9) 1 calc R . P B 2
C35B C 0.3698(9) 0.430(2) 0.2107(12) 0.079(7) Uani 0.244(9) 1 d D U P B 2
H35B H 0.3907 0.4727 0.1977 0.095 Uiso 0.244(9) 1 calc R . P B 2
C36B C 0.3215(9) 0.431(2) 0.1911(12) 0.069(7) Uani 0.244(9) 1 d D U P B 2
H36B H 0.3102 0.4817 0.1682 0.082 Uiso 0.244(9) 1 calc R . P B 2
C37 C 0.15658(18) 0.3879(3) -0.0393(2) 0.0309(11) Uani 1 1 d . . . . .
H37 H 0.1253 0.3648 -0.0336 0.037 Uiso 1 1 calc R . . . .
C38 C 0.1580(2) 0.3772(4) -0.1012(2) 0.0427(14) Uani 1 1 d . . . . .
H38A H 0.1896 0.3891 -0.1097 0.051 Uiso 1 1 calc R . . . .
H38B H 0.1370 0.4231 -0.1216 0.051 Uiso 1 1 calc R . . . .
C39 C 0.1429(2) 0.2775(4) -0.1199(2) 0.0515(16) Uani 1 1 d . . . . .
H39A H 0.1100 0.2684 -0.1153 0.062 Uiso 1 1 calc R . . . .
H39B H 0.1459 0.2700 -0.1596 0.062 Uiso 1 1 calc R . . . .
C40 C 0.1721(2) 0.2042(4) -0.0866(3) 0.0509(16) Uani 1 1 d . . . . .
H40A H 0.1590 0.1419 -0.0961 0.061 Uiso 1 1 calc R . . . .
H40B H 0.2038 0.2057 -0.0966 0.061 Uiso 1 1 calc R . . . .
C41 C 0.1738(2) 0.2201(4) -0.0249(3) 0.0481(15) Uani 1 1 d . . . . .
H41A H 0.1427 0.2104 -0.0142 0.058 Uiso 1 1 calc R . . . .
H41B H 0.1949 0.1740 -0.0048 0.058 Uiso 1 1 calc R . . . .
C42 C 0.1903(2) 0.3169(4) -0.0083(2) 0.0415(13) Uani 1 1 d . . . . .
H42A H 0.2218 0.3268 -0.0179 0.050 Uiso 1 1 calc R . . . .
H42B H 0.1912 0.3250 0.0320 0.050 Uiso 1 1 calc R . . . .
C43 C 0.2350(2) 0.5645(5) -0.0640(2) 0.0502(16) Uani 1 1 d . . . . .
H43A H 0.2108 0.5945 -0.0903 0.060 Uiso 1 1 calc R . . . .
H43B H 0.2408 0.5018 -0.0783 0.060 Uiso 1 1 calc R . . . .
C44 C 0.2799(2) 0.6223(5) -0.0598(3) 0.063(2) Uani 1 1 d . . . . .
H44A H 0.2906 0.6259 -0.0965 0.076 Uiso 1 1 calc R . . . .
H44B H 0.2735 0.6863 -0.0480 0.076 Uiso 1 1 calc R . . . .
C45 C 0.3177(2) 0.5792(4) -0.0185(3) 0.0500(15) Uani 1 1 d . . . . .
H45A H 0.3260 0.5173 -0.0319 0.060 Uiso 1 1 calc R . . . .
H45B H 0.3456 0.6188 -0.0153 0.060 Uiso 1 1 calc R . . . .
C46 C 0.30134(19) 0.5695(5) 0.0370(2) 0.0481(15) Uani 1 1 d . . . . .
H46A H 0.2960 0.6319 0.0519 0.058 Uiso 1 1 calc R . . . .
H46B H 0.3256 0.5385 0.0627 0.058 Uiso 1 1 calc R . . . .
C47 C 0.25647(18) 0.5128(4) 0.0333(2) 0.0387(13) Uani 1 1 d . . . . .
H47A H 0.2624 0.4486 0.0216 0.046 Uiso 1 1 calc R . . . .
H47B H 0.2461 0.5097 0.0702 0.046 Uiso 1 1 calc R . . . .
C48 C 0.21839(17) 0.5562(3) -0.0077(2) 0.0314(11) Uani 1 1 d . . . . .
H48 H 0.2155 0.6216 0.0052 0.038 Uiso 1 1 calc R . . . .
C49 C 0.12406(17) 0.5766(3) -0.0585(2) 0.0304(11) Uani 1 1 d . . . . .
H49 H 0.1373 0.5705 -0.0941 0.036 Uiso 1 1 calc R . . . .
C50 C 0.12540(18) 0.6810(3) -0.0436(2) 0.0337(12) Uani 1 1 d . . . . .
H50A H 0.1128 0.6902 -0.0083 0.040 Uiso 1 1 calc R . . . .
H50B H 0.1578 0.7030 -0.0388 0.040 Uiso 1 1 calc R . . . .
C51 C 0.09705(18) 0.7382(3) -0.0891(2) 0.0364(13) Uani 1 1 d . . . . .
H51A H 0.0972 0.8043 -0.0779 0.044 Uiso 1 1 calc R . . . .
H51B H 0.1114 0.7337 -0.1235 0.044 Uiso 1 1 calc R . . . .
C52 C 0.04772(19) 0.7038(4) -0.0996(3) 0.0447(14) Uani 1 1 d . . . . .
H52A H 0.0305 0.7404 -0.1299 0.054 Uiso 1 1 calc R . . . .
H52B H 0.0326 0.7131 -0.0661 0.054 Uiso 1 1 calc R . . . .
C53 C 0.04609(19) 0.6017(4) -0.1150(2) 0.0431(14) Uani 1 1 d . . . . .
H53A H 0.0589 0.5931 -0.1502 0.052 Uiso 1 1 calc R . . . .
H53B H 0.0136 0.5803 -0.1205 0.052 Uiso 1 1 calc R . . . .
C54 C 0.07400(18) 0.5430(4) -0.0695(2) 0.0357(12) Uani 1 1 d . . . . .
H54A H 0.0596 0.5475 -0.0351 0.043 Uiso 1 1 calc R . . . .
H54B H 0.0734 0.4771 -0.0810 0.043 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 P1 2.4622(13) . ?
Ru1 Cl2 2.4151(13) . ?
Ru1 Cl1 2.4105(13) . ?
Ru1 C1 2.054(5) . ?
Ru1 C22 1.850(5) . ?
P1 C37 1.850(5) . ?
P1 C48 1.855(5) . ?
P1 C49 1.849(5) . ?
N1 C1 1.340(7) . ?
N1 C2 1.477(7) . ?
N1 C4 1.447(7) . ?
N2 C1 1.342(6) . ?
N2 C3 1.474(7) . ?
N2 C13 1.458(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.405(7) . ?
C4 C9 1.379(7) . ?
C5 C6 1.398(7) . ?
C5 C11 1.496(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(7) . ?
C7 C8 1.389(8) . ?
C7 C12 1.503(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(8) . ?
C9 C10 1.515(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14A 1.478(13) . ?
C13 C14B 1.512(14) . ?
S1A C14A 1.740(11) . ?
S1A C21A 1.714(12) . ?
C14A C15A 1.395(12) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.435(13) . ?
C16A C21A 1.366(13) . ?
C16A C17A 1.388(19) . ?
C21A C20A 1.35(2) . ?
S1B C14B 1.742(11) . ?
S1B C21B 1.757(11) . ?
C14B C15B 1.404(12) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.425(12) . ?
C16B C21B 1.389(13) . ?
C16B C17B 1.414(19) . ?
C21B C20B 1.49(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.366(15) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.355(17) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.398(18) . ?
C20A H20A 0.9500 . ?
C17B H17B 0.9500 . ?
C17B C18B 1.358(15) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.352(17) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.413(17) . ?
C20B H20B 0.9500 . ?
C22 C23 1.521(8) . ?
C22 C30 1.514(8) . ?
C23 C24 1.330(9) . ?
C23 C28 1.432(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.455(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.339(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.435(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(9) . ?
C28 C29 1.448(9) . ?
C29 C30 1.328(8) . ?
C29 C31A 1.500(11) . ?
C29 C31B 1.50(3) . ?
C30 H30 0.9500 . ?
C31A C32A 1.369(11) . ?
C31A C36A 1.392(11) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.408(11) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.392(12) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.385(12) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.420(11) . ?
C36A H36A 0.9500 . ?
C31B C32B 1.359(19) . ?
C31B C36B 1.399(19) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.415(19) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.40(2) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.38(2) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.427(19) . ?
C36B H36B 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.528(7) . ?
C37 C42 1.547(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.553(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.521(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.513(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.544(8) . ?
C43 C48 1.524(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.527(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.503(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.537(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.531(7) . ?
C48 H48 1.0000 . ?
C49 H49 1.0000 . ?
C49 C50 1.547(7) . ?
C49 C54 1.530(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.535(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.513(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.517(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.543(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
Cl2 Ru1 P1 90.92(5) . . ?
Cl1 Ru1 P1 88.63(4) . . ?
Cl1 Ru1 Cl2 159.50(5) . . ?
C1 Ru1 P1 160.24(15) . . ?
C1 Ru1 Cl2 85.41(15) . . ?
C1 Ru1 Cl1 88.12(14) . . ?
C22 Ru1 P1 100.19(16) . . ?
C22 Ru1 Cl2 101.68(17) . . ?
C22 Ru1 Cl1 98.57(17) . . ?
C22 Ru1 C1 99.6(2) . . ?
C37 P1 Ru1 110.97(17) . . ?
C37 P1 C48 111.4(2) . . ?
C48 P1 Ru1 116.52(16) . . ?
C49 P1 Ru1 111.33(17) . . ?
C49 P1 C37 103.1(2) . . ?
C49 P1 C48 102.3(2) . . ?
C1 N1 C2 112.3(4) . . ?
C1 N1 C4 129.6(4) . . ?
C4 N1 C2 117.7(4) . . ?
C1 N2 C3 112.9(4) . . ?
C1 N2 C13 122.8(4) . . ?
C13 N2 C3 121.2(4) . . ?
N1 C1 Ru1 133.4(4) . . ?
N1 C1 N2 108.3(4) . . ?
N2 C1 Ru1 118.3(4) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 102.6(5) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N2 C3 C2 101.7(4) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 N1 117.9(5) . . ?
C9 C4 N1 119.9(5) . . ?
C9 C4 C5 122.0(5) . . ?
C4 C5 C11 121.3(5) . . ?
C6 C5 C4 117.8(5) . . ?
C6 C5 C11 120.9(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 C12 119.8(5) . . ?
C8 C7 C12 121.7(5) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(5) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 118.2(5) . . ?
C4 C9 C10 120.7(5) . . ?
C8 C9 C10 121.1(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 107.9 . . ?
N2 C13 H13B 107.9 . . ?
N2 C13 H13C 109.9 . . ?
N2 C13 H13D 109.9 . . ?
N2 C13 C14A 117.4(7) . . ?
N2 C13 C14B 108.8(7) . . ?
H13A C13 H13B 107.2 . . ?
H13C C13 H13D 108.3 . . ?
C14A C13 H13A 107.9 . . ?
C14A C13 H13B 107.9 . . ?
C14B C13 H13C 109.9 . . ?
C14B C13 H13D 109.9 . . ?
C21A S1A C14A 92.5(6) . . ?
C13 C14A S1A 118.9(8) . . ?
C15A C14A C13 131.4(10) . . ?
C15A C14A S1A 109.7(8) . . ?
C14A C15A H15A 123.4 . . ?
C14A C15A C16A 113.1(10) . . ?
C16A C15A H15A 123.4 . . ?
C21A C16A C15A 112.1(11) . . ?
C21A C16A C17A 120.3(12) . . ?
C17A C16A C15A 127.6(13) . . ?
C16A C21A S1A 112.3(9) . . ?
C20A C21A S1A 125.5(12) . . ?
C20A C21A C16A 122.0(13) . . ?
C14B S1B C21B 89.1(6) . . ?
C13 C14B S1B 122.7(8) . . ?
C15B C14B C13 123.4(9) . . ?
C15B C14B S1B 113.9(9) . . ?
C14B C15B H15B 124.5 . . ?
C14B C15B C16B 111.0(10) . . ?
C16B C15B H15B 124.5 . . ?
C21B C16B C15B 112.3(10) . . ?
C21B C16B C17B 122.4(11) . . ?
C17B C16B C15B 125.2(12) . . ?
C16B C21B S1B 113.3(8) . . ?
C16B C21B C20B 120.2(12) . . ?
C20B C21B S1B 126.2(11) . . ?
C16A C17A H17A 120.9 . . ?
C18A C17A C16A 118.2(14) . . ?
C18A C17A H17A 120.9 . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A C17A 120.8(15) . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.5(16) . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 117.1(16) . . ?
C21A C20A H20A 121.5 . . ?
C19A C20A H20A 121.5 . . ?
C16B C17B H17B 120.9 . . ?
C18B C17B C16B 118.2(14) . . ?
C18B C17B H17B 120.9 . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B C17B 119.6(14) . . ?
C19B C18B H18B 120.2 . . ?
C18B C19B H19B 116.0 . . ?
C18B C19B C20B 128.1(15) . . ?
C20B C19B H19B 116.0 . . ?
C21B C20B H20B 124.6 . . ?
C19B C20B C21B 110.7(15) . . ?
C19B C20B H20B 124.6 . . ?
C23 C22 Ru1 134.5(4) . . ?
C30 C22 Ru1 123.4(4) . . ?
C30 C22 C23 102.1(5) . . ?
C24 C23 C22 132.3(7) . . ?
C24 C23 C28 121.5(6) . . ?
C28 C23 C22 106.1(5) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(7) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(8) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(7) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C29 111.0(5) . . ?
C27 C28 C23 118.8(6) . . ?
C27 C28 C29 130.1(6) . . ?
C28 C29 C31A 129.9(6) . . ?
C28 C29 C31B 112.5(12) . . ?
C30 C29 C28 107.4(6) . . ?
C30 C29 C31A 122.7(7) . . ?
C30 C29 C31B 138.7(13) . . ?
C22 C30 H30 123.3 . . ?
C29 C30 C22 113.4(6) . . ?
C29 C30 H30 123.3 . . ?
C32A C31A C29 120.9(8) . . ?
C32A C31A C36A 119.6(8) . . ?
C36A C31A C29 119.4(8) . . ?
C31A C32A H32A 119.5 . . ?
C31A C32A C33A 121.0(8) . . ?
C33A C32A H32A 119.5 . . ?
C32A C33A H33A 120.4 . . ?
C34A C33A C32A 119.3(8) . . ?
C34A C33A H33A 120.4 . . ?
C33A C34A H34A 119.6 . . ?
C35A C34A C33A 120.8(8) . . ?
C35A C34A H34A 119.6 . . ?
C34A C35A H35A 120.7 . . ?
C34A C35A C36A 118.7(8) . . ?
C36A C35A H35A 120.7 . . ?
C31A C36A C35A 120.5(8) . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C32B C31B C29 130(2) . . ?
C32B C31B C36B 116(2) . . ?
C36B C31B C29 114(2) . . ?
C31B C32B H32B 119.1 . . ?
C31B C32B C33B 122(2) . . ?
C33B C32B H32B 119.1 . . ?
C32B C33B H33B 119.6 . . ?
C34B C33B C32B 121(2) . . ?
C34B C33B H33B 119.6 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B C33B 120(2) . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B H35B 121.9 . . ?
C34B C35B C36B 116(2) . . ?
C36B C35B H35B 121.9 . . ?
C31B C36B C35B 125(2) . . ?
C31B C36B H36B 117.5 . . ?
C35B C36B H36B 117.5 . . ?
P1 C37 H37 104.3 . . ?
C38 C37 P1 120.2(3) . . ?
C38 C37 H37 104.3 . . ?
C38 C37 C42 108.7(4) . . ?
C42 C37 P1 113.2(4) . . ?
C42 C37 H37 104.3 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C39 110.0(4) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.4(5) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 111.7(5) . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 111.9(5) . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C37 C42 H42A 110.0 . . ?
C37 C42 H42B 110.0 . . ?
C41 C42 C37 108.6(5) . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C48 C43 H43A 109.6 . . ?
C48 C43 H43B 109.6 . . ?
C48 C43 C44 110.5(5) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.0(5) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 C44 110.3(5) . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45 C46 C47 111.4(5) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 C46 111.2(4) . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
P1 C48 H48 105.2 . . ?
C43 C48 P1 115.9(4) . . ?
C43 C48 C47 109.5(4) . . ?
C43 C48 H48 105.2 . . ?
C47 C48 P1 114.8(4) . . ?
C47 C48 H48 105.2 . . ?
P1 C49 H49 106.7 . . ?
C50 C49 P1 113.1(3) . . ?
C50 C49 H49 106.7 . . ?
C54 C49 P1 113.0(3) . . ?
C54 C49 H49 106.7 . . ?
C54 C49 C50 110.0(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 110.9(4) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C50 111.1(4) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.9(4) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.8(5) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C49 C54 C53 110.9(4) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?

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 P1 C37 C38 159.6(4) . . . . ?
Ru1 P1 C37 C42 -69.5(4) . . . . ?
Ru1 P1 C48 C43 -174.9(4) . . . . ?
Ru1 P1 C48 C47 55.9(4) . . . . ?
Ru1 P1 C49 C50 66.6(4) . . . . ?
Ru1 P1 C49 C54 -59.3(4) . . . . ?
Ru1 C22 C23 C24 1.1(10) . . . . ?
Ru1 C22 C23 C28 177.3(4) . . . . ?
Ru1 C22 C30 C29 -178.0(4) . . . . ?
P1 Ru1 C22 C23 -90.9(5) . . . . ?
P1 Ru1 C22 C30 88.2(4) . . . . ?
P1 C37 C38 C39 -166.7(4) . . . . ?
P1 C37 C42 C41 160.9(4) . . . . ?
P1 C49 C50 C51 176.7(4) . . . . ?
P1 C49 C54 C53 -176.5(4) . . . . ?
Cl2 Ru1 C22 C23 2.2(5) . . . . ?
Cl2 Ru1 C22 C30 -178.7(4) . . . . ?
Cl1 Ru1 C22 C23 178.9(5) . . . . ?
Cl1 Ru1 C22 C30 -1.9(4) . . . . ?
N1 C2 C3 N2 -14.1(7) . . . . ?
N1 C4 C5 C6 -177.6(5) . . . . ?
N1 C4 C5 C11 3.5(8) . . . . ?
N1 C4 C9 C8 177.3(5) . . . . ?
N1 C4 C9 C10 -3.6(8) . . . . ?
N2 C13 C14A S1A 65.6(12) . . . . ?
N2 C13 C14A C15A -116.1(13) . . . . ?
N2 C13 C14B S1B 59.5(12) . . . . ?
N2 C13 C14B C15B -117.9(11) . . . . ?
C1 Ru1 C22 C23 89.4(5) . . . . ?
C1 Ru1 C22 C30 -91.5(4) . . . . ?
C1 N1 C2 C3 11.9(8) . . . . ?
C1 N1 C4 C5 -98.1(7) . . . . ?
C1 N1 C4 C9 85.9(7) . . . . ?
C1 N2 C3 C2 13.5(7) . . . . ?
C1 N2 C13 C14A -145.3(7) . . . . ?
C1 N2 C13 C14B -146.3(7) . . . . ?
C2 N1 C1 Ru1 176.3(5) . . . . ?
C2 N1 C1 N2 -3.8(7) . . . . ?
C2 N1 C4 C5 89.5(7) . . . . ?
C2 N1 C4 C9 -86.5(7) . . . . ?
C3 N2 C1 Ru1 173.3(4) . . . . ?
C3 N2 C1 N1 -6.6(7) . . . . ?
C3 N2 C13 C14A 56.0(9) . . . . ?
C3 N2 C13 C14B 55.0(8) . . . . ?
C4 N1 C1 Ru1 3.5(9) . . . . ?
C4 N1 C1 N2 -176.6(5) . . . . ?
C4 N1 C2 C3 -174.4(5) . . . . ?
C4 C5 C6 C7 1.1(8) . . . . ?
C5 C4 C9 C8 1.5(8) . . . . ?
C5 C4 C9 C10 -179.4(5) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 C12 -178.6(5) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C7 C8 C9 C4 -0.5(8) . . . . ?
C7 C8 C9 C10 -179.7(5) . . . . ?
C9 C4 C5 C6 -1.8(8) . . . . ?
C9 C4 C5 C11 179.3(5) . . . . ?
C11 C5 C6 C7 180.0(5) . . . . ?
C12 C7 C8 C9 178.2(5) . . . . ?
C13 N2 C1 Ru1 13.0(7) . . . . ?
C13 N2 C1 N1 -166.9(5) . . . . ?
C13 N2 C3 C2 174.1(5) . . . . ?
C13 C14A C15A C16A 178.1(13) . . . . ?
C13 C14B C15B C16B -177.5(12) . . . . ?
S1A C14A C15A C16A -3.6(11) . . . . ?
S1A C21A C20A C19A 175.2(15) . . . . ?
C14A C13 C14B S1B -115(6) . . . . ?
C14A C13 C14B C15B 68(5) . . . . ?
C14A S1A C21A C16A -4.9(13) . . . . ?
C14A S1A C21A C20A 179.1(19) . . . . ?
C14A C15A C16A C21A 0.0(12) . . . . ?
C14A C15A C16A C17A 178.7(13) . . . . ?
C15A C16A C21A S1A 3.7(15) . . . . ?
C15A C16A C21A C20A 179.8(16) . . . . ?
C15A C16A C17A C18A -179.8(12) . . . . ?
C16A C21A C20A C19A 0(3) . . . . ?
C16A C17A C18A C19A 1(3) . . . . ?
C21A S1A C14A C13 -176.7(11) . . . . ?
C21A S1A C14A C15A 4.7(11) . . . . ?
C21A C16A C17A C18A -1(2) . . . . ?
S1B C14B C15B C16B 4.9(11) . . . . ?
S1B C21B C20B C19B -179.4(14) . . . . ?
C14B C13 C14A S1A 72(5) . . . . ?
C14B C13 C14A C15A -110(6) . . . . ?
C14B S1B C21B C16B 5.8(13) . . . . ?
C14B S1B C21B C20B 178.7(18) . . . . ?
C14B C15B C16B C21B -0.4(11) . . . . ?
C14B C15B C16B C17B -177.4(13) . . . . ?
C15B C16B C21B S1B -4.2(14) . . . . ?
C15B C16B C21B C20B -177.6(14) . . . . ?
C15B C16B C17B C18B -177.1(12) . . . . ?
C16B C21B C20B C19B -7(3) . . . . ?
C16B C17B C18B C19B -4(3) . . . . ?
C21B S1B C14B C13 176.3(12) . . . . ?
C21B S1B C14B C15B -6.0(11) . . . . ?
C21B C16B C17B C18B 6(2) . . . . ?
C17A C16A C21A S1A -175.1(11) . . . . ?
C17A C16A C21A C20A 1(3) . . . . ?
C17A C18A C19A C20A 0(3) . . . . ?
C18A C19A C20A C21A 0(3) . . . . ?
C17B C16B C21B S1B 172.9(11) . . . . ?
C17B C16B C21B C20B -1(2) . . . . ?
C17B C18B C19B C20B -5(3) . . . . ?
C18B C19B C20B C21B 10(3) . . . . ?
C22 C23 C24 C25 176.3(6) . . . . ?
C22 C23 C28 C27 -175.9(5) . . . . ?
C22 C23 C28 C29 2.0(6) . . . . ?
C23 C22 C30 C29 1.3(6) . . . . ?
C23 C24 C25 C26 -0.1(11) . . . . ?
C23 C28 C29 C30 -1.2(7) . . . . ?
C23 C28 C29 C31A 174.6(7) . . . . ?
C23 C28 C29 C31B -170.4(12) . . . . ?
C24 C23 C28 C27 0.8(9) . . . . ?
C24 C23 C28 C29 178.7(6) . . . . ?
C24 C25 C26 C27 -1.8(12) . . . . ?
C25 C26 C27 C28 3.2(12) . . . . ?
C26 C27 C28 C23 -2.7(10) . . . . ?
C26 C27 C28 C29 179.9(7) . . . . ?
C27 C28 C29 C30 176.4(7) . . . . ?
C27 C28 C29 C31A -7.8(12) . . . . ?
C27 C28 C29 C31B 7.2(14) . . . . ?
C28 C23 C24 C25 0.6(10) . . . . ?
C28 C29 C30 C22 -0.2(7) . . . . ?
C28 C29 C31A C32A -28.1(11) . . . . ?
C28 C29 C31A C36A 151.3(8) . . . . ?
C28 C29 C31B C32B -38(2) . . . . ?
C28 C29 C31B C36B 147.6(18) . . . . ?
C29 C31A C32A C33A 179.2(8) . . . . ?
C29 C31A C36A C35A -176.5(8) . . . . ?
C29 C31B C32B C33B -175(2) . . . . ?
C29 C31B C36B C35B -180(3) . . . . ?
C30 C22 C23 C24 -178.1(7) . . . . ?
C30 C22 C23 C28 -1.9(6) . . . . ?
C30 C29 C31A C32A 147.2(7) . . . . ?
C30 C29 C31A C36A -33.4(11) . . . . ?
C30 C29 C31B C32B 157.6(16) . . . . ?
C30 C29 C31B C36B -17(3) . . . . ?
C31A C29 C30 C22 -176.3(6) . . . . ?
C31A C29 C31B C32B 109(4) . . . . ?
C31A C29 C31B C36B -65(3) . . . . ?
C31A C32A C33A C34A -0.9(11) . . . . ?
C32A C31A C36A C35A 2.9(13) . . . . ?
C32A C33A C34A C35A -0.8(14) . . . . ?
C33A C34A C35A C36A 3.5(15) . . . . ?
C34A C35A C36A C31A -4.5(14) . . . . ?
C36A C31A C32A C33A -0.2(11) . . . . ?
C31B C29 C30 C22 164.6(17) . . . . ?
C31B C29 C31A C32A -69(3) . . . . ?
C31B C29 C31A C36A 111(3) . . . . ?
C31B C32B C33B C34B 1(2) . . . . ?
C32B C31B C36B C35B 5(4) . . . . ?
C32B C33B C34B C35B -4(4) . . . . ?
C33B C34B C35B C36B 8(4) . . . . ?
C34B C35B C36B C31B -8(5) . . . . ?
C36B C31B C32B C33B -1(2) . . . . ?
C37 P1 C48 C43 56.4(5) . . . . ?
C37 P1 C48 C47 -72.8(4) . . . . ?
C37 P1 C49 C50 -174.4(4) . . . . ?
C37 P1 C49 C54 59.8(4) . . . . ?
C37 C38 C39 C40 -55.2(7) . . . . ?
C38 C37 C42 C41 -62.7(6) . . . . ?
C38 C39 C40 C41 51.6(7) . . . . ?
C39 C40 C41 C42 -54.8(7) . . . . ?
C40 C41 C42 C37 59.9(6) . . . . ?
C42 C37 C38 C39 60.5(6) . . . . ?
C43 C44 C45 C46 -56.7(8) . . . . ?
C44 C43 C48 P1 171.0(4) . . . . ?
C44 C43 C48 C47 -57.3(6) . . . . ?
C44 C45 C46 C47 56.1(7) . . . . ?
C45 C46 C47 C48 -57.0(6) . . . . ?
C46 C47 C48 P1 -170.8(4) . . . . ?
C46 C47 C48 C43 56.9(6) . . . . ?
C48 P1 C37 C38 -68.7(5) . . . . ?
C48 P1 C37 C42 62.1(4) . . . . ?
C48 P1 C49 C50 -58.6(4) . . . . ?
C48 P1 C49 C54 175.5(4) . . . . ?
C48 C43 C44 C45 57.9(8) . . . . ?
C49 P1 C37 C38 40.3(5) . . . . ?
C49 P1 C37 C42 171.2(4) . . . . ?
C49 P1 C48 C43 -53.2(4) . . . . ?
C49 P1 C48 C47 177.6(4) . . . . ?
C49 C50 C51 C52 56.5(6) . . . . ?
C50 C49 C54 C53 56.0(6) . . . . ?
C50 C51 C52 C53 -57.2(6) . . . . ?
C51 C52 C53 C54 57.2(7) . . . . ?
C52 C53 C54 C49 -57.1(6) . . . . ?
C54 C49 C50 C51 -55.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT410_5c                  
;
PROBLEM: Short Intra H...H Contact H27 .. H32B .. 1.72 Ang.
RESPONSE: The pointed out short contact between two hydrogen atoms is a result of disorder of phenyl ring.
;
_vrf_PLAT201_5c                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 9
RESPONSE: The isotropic non-H atoms in main residue belongs to the disordered part of the molecule.
;
_vrf_PLAT601_5c                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 145 Ang3
RESPONSE: Investigated compound was crystallized from dichloromethane and molecules of this solvent could get stuck inside the voids but they are labile and/or significantly disordered. As a result their positions are hard to determine.
;




####################################################################### 
# 
# 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_5d
_database_code_depnum_ccdc_archive 'CCDC 1453869'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H65 Cl2 N2 O P Ru'
_chemical_formula_sum            'C54 H65 Cl2 N2 O P Ru'
_chemical_formula_weight         961.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H65 Cl2 N2 O1 P1 Ru1'
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'
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'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.4848(12)
_cell_length_b                   13.6107(3)
_cell_length_c                   24.3944(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.926(4)
_cell_angle_gamma                90
_cell_volume                     10140.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13710
_cell_measurement_temperature    89.9(5)
_cell_measurement_theta_max      75.8250
_cell_measurement_theta_min      2.9580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.056
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.1494
_exptl_crystal_size_mid          0.0784
_exptl_crystal_size_min          0.0338
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45437
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.230
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      89.9(5)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00   39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   19.0000    0.0000 111

#__ type_ start__ end____ width___ exp.time_
  4 omega   27.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9484 -129.0000   -6.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   91.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  116.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   84.00  109.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   72.00  115.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   71.00   98.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   60.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   69.00  106.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  104.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   70.00  101.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   58.00  107.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 15 omega   48.00  109.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -129.0000   -6.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   64.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   93.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -40.0000   78.9906 50

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   98.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00  129.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 20 omega   52.00   97.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 21 omega   49.00  102.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   71.00   98.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   71.00  116.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 24 omega   46.00   78.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 25 omega  119.00  151.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega  131.00  160.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 27 omega  110.00  137.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   83.00  109.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega  137.00  177.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 30 omega   93.00  120.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   50.00   84.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0434951000
_diffrn_orient_matrix_UB_12      -0.0541157000
_diffrn_orient_matrix_UB_13      -0.0302126000
_diffrn_orient_matrix_UB_21      -0.0254970000
_diffrn_orient_matrix_UB_22      0.0948549000
_diffrn_orient_matrix_UB_23      0.0015788000
_diffrn_orient_matrix_UB_31      0.0020326500
_diffrn_orient_matrix_UB_32      0.0298014500
_diffrn_orient_matrix_UB_33      -0.0599111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                15821
_reflns_number_total             19297
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.883
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.491(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         19297
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.084
_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)+(0.1072P)²+8.5421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.509(16) 0.491(16)
2. 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
3. Rigid bond restraints
 C58, C59, C60, C61, C62, C63, C64, C65, C66, C4, C5, C6, C7, C8, C9, C10, C11,
  C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22A, C23A, C28A, C29A, C30A, C76, C77, C82, C83, C84, C22B, C23B, C28B, C29B,
  C30B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C44, C45, C46, C47, C48, C91, C92, C93, C94, C95, C96
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim
C66 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C22A \\sim C23A \\sim C28A \\sim C29A \\sim C30A \\sim C76 \\sim C77 \\sim C82
\\sim C83 \\sim C84 \\sim C22B \\sim C23B \\sim C28B \\sim C29B \\sim C30B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C91 \\sim C92 \\sim
C93 \\sim C94 \\sim C95 \\sim C96: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Same fragment restrains
{C22B, C23B, C28B, C29B, C30B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22A, C23A, C28A, C29A, C30A}
{C31B, C32B, C33B, C34B, C35B, C36B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C31A, C32A, C33A, C34A, C35A, C36A}
6. Others
 Sof(C22B)=Sof(C23B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=Sof(C24B)=
 Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=
 Sof(C31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=
 Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=1-FVAR(1)
 Sof(C22A)=Sof(C23A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C37(H37), C43(H43), C49(H49), C91(H91), C97(H97), C103(H103)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C13(H13A,H13B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B),
 C57(H57A,H57B), C67(H67A,H67B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B),
  C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B), C99(H99A,H99B), C100(H10D,
 H10E), C101(H10F,H10G), C102(H10H,H10I), C104(H10J,H10K), C105(H10L,H10M),
 C106(H10N,H10O), C107(H10P,H10Q), C108(H10R,H10S)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C30A(H30A),
 C30B(H30B), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C24B(H24B),
 C25B(H25B), C26B(H26B), C27B(H27B), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B),
 C36B(H36B), C78(H78), C79(H79), C80(H80), C81(H81), C84(H84), C60(H60),
 C62(H62), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_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
P1 P 0.34555(7) 0.3652(2) 0.28942(10) 0.0346(6) Uani 1 1 d . . . . .
Ru1 Ru 0.37438(2) 0.37192(5) 0.20892(3) 0.0361(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43379(9) 0.2647(3) 0.26230(14) 0.0538(8) Uani 1 1 d . . . . .
Cl2 Cl 0.33285(7) 0.5184(2) 0.17472(10) 0.0360(5) Uani 1 1 d . . . . .
N1 N 0.4116(3) 0.3936(8) 0.1069(4) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.4433(3) 0.4856(8) 0.1826(4) 0.047(2) Uani 1 1 d . . . . .
O1 O 0.4970(2) 0.6617(7) 0.2905(4) 0.0489(19) Uani 1 1 d . . . . .
C1 C 0.4117(3) 0.4166(10) 0.1599(5) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.4661(4) 0.5136(12) 0.1421(5) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.4977 0.4980 0.1586 0.059 Uiso 1 1 calc R . . . .
H3B H 0.4625 0.5845 0.1327 0.059 Uiso 1 1 calc R . . . .
C2 C 0.4436(5) 0.4516(12) 0.0889(6) 0.064(4) Uani 1 1 d . . . . .
H2A H 0.4286 0.4932 0.0546 0.077 Uiso 1 1 calc R . . . .
H2B H 0.4647 0.4081 0.0795 0.077 Uiso 1 1 calc R . . . .
C4 C 0.3856(4) 0.3206(10) 0.0687(5) 0.044(3) Uani 1 1 d . U . . .
C5 C 0.4021(4) 0.2248(10) 0.0702(5) 0.043(2) Uani 1 1 d . U . . .
C6 C 0.3773(4) 0.1547(10) 0.0318(5) 0.046(2) Uani 1 1 d . U . . .
H6 H 0.3879 0.0893 0.0339 0.055 Uiso 1 1 calc R . . . .
C7 C 0.3365(4) 0.1785(12) -0.0102(5) 0.051(3) Uani 1 1 d . U . . .
C8 C 0.3223(5) 0.2760(12) -0.0124(4) 0.060(3) Uani 1 1 d . U . . .
H8 H 0.2952 0.2939 -0.0410 0.072 Uiso 1 1 calc R . . . .
C9 C 0.3464(4) 0.3476(12) 0.0260(4) 0.052(3) Uani 1 1 d . U . . .
C10 C 0.3296(6) 0.4527(13) 0.0216(6) 0.078(5) Uani 1 1 d . U . . .
H10A H 0.3363 0.4801 0.0608 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.2979 0.4533 0.0013 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.3439 0.4925 -0.0002 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.4447(3) 0.1963(11) 0.1157(6) 0.051(3) Uani 1 1 d . U . . .
H11A H 0.4685 0.2345 0.1101 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.4500 0.1261 0.1122 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.4433 0.2097 0.1545 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.3089(5) 0.1003(12) -0.0487(5) 0.060(3) Uani 1 1 d . U . . .
H12A H 0.3202 0.0856 -0.0802 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.2786 0.1235 -0.0653 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.3098 0.0408 -0.0257 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.4598(4) 0.5122(10) 0.2422(5) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.4905 0.4898 0.2589 0.051 Uiso 1 1 calc R . . . .
H13B H 0.4428 0.4768 0.2629 0.051 Uiso 1 1 calc R . . . .
C14 C 0.4582(3) 0.6212(9) 0.2542(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.4248(4) 0.6888(10) 0.2408(6) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.3954 0.6789 0.2162 0.058 Uiso 1 1 calc R . . . .
C16 C 0.4432(4) 0.7771(11) 0.2713(6) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.4276(4) 0.8725(13) 0.2765(6) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.3978 0.8894 0.2569 0.067 Uiso 1 1 calc R . . . .
C18 C 0.4574(4) 0.9419(12) 0.3114(7) 0.059(3) Uani 1 1 d . . . . .
H18 H 0.4473 1.0058 0.3160 0.070 Uiso 1 1 calc R . . . .
C19 C 0.5007(4) 0.9190(12) 0.3388(7) 0.061(4) Uani 1 1 d . . . . .
H19 H 0.5199 0.9678 0.3615 0.073 Uiso 1 1 calc R . . . .
C20 C 0.5177(4) 0.8236(12) 0.3340(6) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.5477 0.8070 0.3530 0.068 Uiso 1 1 calc R . . . .
C21 C 0.4877(3) 0.7577(9) 0.3000(5) 0.042(2) Uani 1 1 d . . . . .
C22A C 0.3472(6) 0.2724(13) 0.1690(8) 0.028(3) Uani 0.542(9) 1 d D U P A 1
C23A C 0.3028(5) 0.2687(13) 0.1194(7) 0.031(3) Uani 0.542(9) 1 d D U P A 1
C28A C 0.2957(11) 0.170(2) 0.0982(15) 0.026(6) Uani 0.542(9) 1 d D U P A 1
C29A C 0.3313(5) 0.1090(12) 0.1342(8) 0.032(3) Uani 0.542(9) 1 d D U P A 1
C30A C 0.3610(5) 0.1663(14) 0.1732(7) 0.030(3) Uani 0.542(9) 1 d D U P A 1
H30A H 0.3877 0.1423 0.2002 0.036 Uiso 0.542(9) 1 calc R . P A 1
C22B C 0.3301(8) 0.2861(18) 0.1512(12) 0.039(6) Uani 0.458(9) 1 d D U P A 2
C23B C 0.3295(6) 0.1773(18) 0.1405(9) 0.035(4) Uani 0.458(9) 1 d D U P A 2
C28B C 0.2873(13) 0.155(3) 0.098(2) 0.031(7) Uani 0.458(9) 1 d D U P A 2
C29B C 0.2614(7) 0.2454(17) 0.0806(10) 0.041(5) Uani 0.458(9) 1 d D U P A 2
C30B C 0.2861(9) 0.321(2) 0.1089(14) 0.042(6) Uani 0.458(9) 1 d D U P A 2
H30B H 0.2773 0.3881 0.1033 0.051 Uiso 0.458(9) 1 calc R . P A 2
C24A C 0.2727(7) 0.343(2) 0.0921(9) 0.036(5) Uani 0.542(9) 1 d . . P A 1
H24A H 0.2776 0.4094 0.1055 0.044 Uiso 0.542(9) 1 calc R . P A 1
C25A C 0.2366(6) 0.3190(15) 0.0459(7) 0.042(4) Uani 0.542(9) 1 d . . P A 1
H25A H 0.2165 0.3692 0.0266 0.051 Uiso 0.542(9) 1 calc R . P A 1
C26A C 0.2282(8) 0.223(2) 0.0262(11) 0.038(5) Uani 0.542(9) 1 d . . P A 1
H26A H 0.2021 0.2085 -0.0054 0.045 Uiso 0.542(9) 1 calc R . P A 1
C27A C 0.2566(5) 0.1472(13) 0.0511(7) 0.034(3) Uani 0.542(9) 1 d . . P A 1
H27A H 0.2503 0.0817 0.0374 0.040 Uiso 0.542(9) 1 calc R . P A 1
C24B C 0.3603(8) 0.109(3) 0.1615(10) 0.041(6) Uani 0.458(9) 1 d . . P A 2
H24B H 0.3889 0.1256 0.1864 0.049 Uiso 0.458(9) 1 calc R . P A 2
C25B C 0.3481(12) 0.008(3) 0.1447(12) 0.034(7) Uani 0.458(9) 1 d . . P A 2
H25B H 0.3680 -0.0435 0.1616 0.041 Uiso 0.458(9) 1 calc R . P A 2
C26B C 0.3076(12) -0.013(3) 0.1041(13) 0.049(7) Uani 0.458(9) 1 d . . P A 2
H26B H 0.3008 -0.0791 0.0928 0.059 Uiso 0.458(9) 1 calc R . P A 2
C27B C 0.2769(8) 0.0569(19) 0.0795(11) 0.044(6) Uani 0.458(9) 1 d . . P A 2
H27B H 0.2495 0.0403 0.0511 0.052 Uiso 0.458(9) 1 calc R . P A 2
C31A C 0.3341(9) 0.003(2) 0.1255(12) 0.033(6) Uani 0.542(9) 1 d D . P A 1
C32A C 0.3760(6) -0.0402(13) 0.1379(10) 0.050(5) Uani 0.542(9) 1 d D . P A 1
H32A H 0.4015 -0.0002 0.1504 0.060 Uiso 0.542(9) 1 calc R . P A 1
C33A C 0.3801(6) -0.1429(14) 0.1317(10) 0.052(5) Uani 0.542(9) 1 d D . P A 1
H33A H 0.4081 -0.1710 0.1376 0.063 Uiso 0.542(9) 1 calc R . P A 1
C34A C 0.3435(6) -0.2021(14) 0.1170(9) 0.046(4) Uani 0.542(9) 1 d D . P A 1
H34A H 0.3463 -0.2712 0.1138 0.055 Uiso 0.542(9) 1 calc R . P A 1
C35A C 0.3030(6) -0.1612(14) 0.1071(7) 0.043(4) Uani 0.542(9) 1 d D . P A 1
H35A H 0.2778 -0.2021 0.0976 0.051 Uiso 0.542(9) 1 calc R . P A 1
C36A C 0.2987(6) -0.0612(15) 0.1109(7) 0.033(4) Uani 0.542(9) 1 d D . P A 1
H36A H 0.2702 -0.0347 0.1032 0.040 Uiso 0.542(9) 1 calc R . P A 1
C31B C 0.2179(10) 0.248(3) 0.0343(15) 0.049(10) Uani 0.458(9) 1 d D . P A 2
C32B C 0.1876(8) 0.320(3) 0.0397(13) 0.070(11) Uani 0.458(9) 1 d D . P A 2
H32B H 0.1965 0.3658 0.0712 0.084 Uiso 0.458(9) 1 calc R . P A 2
C33B C 0.1435(10) 0.326(3) -0.0023(15) 0.090(12) Uiso 0.458(9) 1 d D . P A 2
H33B H 0.1224 0.3680 0.0043 0.107 Uiso 0.458(9) 1 calc R . P A 2
C34B C 0.1325(10) 0.268(3) -0.0518(14) 0.077(10) Uiso 0.458(9) 1 d D . P A 2
H34B H 0.1045 0.2749 -0.0810 0.093 Uiso 0.458(9) 1 calc R . P A 2
C35B C 0.1624(9) 0.202(2) -0.0587(13) 0.067(9) Uani 0.458(9) 1 d D . P A 2
H35B H 0.1552 0.1629 -0.0930 0.080 Uiso 0.458(9) 1 calc R . P A 2
C36B C 0.2026(9) 0.192(2) -0.0155(13) 0.066(9) Uani 0.458(9) 1 d D . P A 2
H36B H 0.2215 0.1416 -0.0204 0.079 Uiso 0.458(9) 1 calc R . P A 2
C37 C 0.3786(3) 0.4396(10) 0.3509(4) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.3652 0.4338 0.3820 0.047 Uiso 1 1 calc R . . . .
C38 C 0.4270(3) 0.4044(11) 0.3780(5) 0.047(3) Uani 1 1 d . . . . .
H38A H 0.4275 0.3349 0.3902 0.057 Uiso 1 1 calc R . . . .
H38B H 0.4414 0.4083 0.3483 0.057 Uiso 1 1 calc R . . . .
C39 C 0.4524(4) 0.4667(14) 0.4306(6) 0.062(4) Uani 1 1 d . . . . .
H39A H 0.4394 0.4588 0.4615 0.074 Uiso 1 1 calc R . . . .
H39B H 0.4831 0.4436 0.4461 0.074 Uiso 1 1 calc R . . . .
C40 C 0.4516(3) 0.5746(13) 0.4142(5) 0.057(4) Uani 1 1 d . . . . .
H40A H 0.4672 0.5831 0.3860 0.068 Uiso 1 1 calc R . . . .
H40B H 0.4673 0.6133 0.4495 0.068 Uiso 1 1 calc R . . . .
C41 C 0.4044(4) 0.6147(12) 0.3870(5) 0.052(3) Uani 1 1 d . . . . .
H41A H 0.3900 0.6157 0.4168 0.063 Uiso 1 1 calc R . . . .
H41B H 0.4053 0.6828 0.3732 0.063 Uiso 1 1 calc R . . . .
C42 C 0.3780(3) 0.5491(10) 0.3354(5) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.3472 0.5721 0.3208 0.051 Uiso 1 1 calc R . . . .
H42B H 0.3900 0.5569 0.3033 0.051 Uiso 1 1 calc R . . . .
C43 C 0.3494(4) 0.2395(9) 0.3202(5) 0.043(2) Uani 1 1 d . U . . .
H43 H 0.3793 0.2160 0.3235 0.052 Uiso 1 1 calc R . . . .
C44 C 0.3465(5) 0.2248(12) 0.3806(6) 0.058(3) Uani 1 1 d . U . . .
H44A H 0.3161 0.2350 0.3794 0.069 Uiso 1 1 calc R . . . .
H44B H 0.3656 0.2729 0.4082 0.069 Uiso 1 1 calc R . . . .
C45 C 0.3614(5) 0.1195(12) 0.4011(6) 0.066(3) Uani 1 1 d . U . . .
H45A H 0.3925 0.1114 0.4047 0.080 Uiso 1 1 calc R . . . .
H45B H 0.3591 0.1087 0.4400 0.080 Uiso 1 1 calc R . . . .
C46 C 0.3341(6) 0.0440(13) 0.3591(7) 0.078(4) Uani 1 1 d . U . . .
H46A H 0.3039 0.0459 0.3599 0.094 Uiso 1 1 calc R . . . .
H46B H 0.3462 -0.0222 0.3719 0.094 Uiso 1 1 calc R . . . .
C47 C 0.3331(6) 0.0618(11) 0.2968(7) 0.068(4) Uani 1 1 d . U . . .
H47A H 0.3626 0.0513 0.2944 0.082 Uiso 1 1 calc R . . . .
H47B H 0.3126 0.0150 0.2699 0.082 Uiso 1 1 calc R . . . .
C48 C 0.3182(4) 0.1671(10) 0.2791(6) 0.051(3) Uani 1 1 d . U . . .
H48A H 0.3172 0.1793 0.2387 0.062 Uiso 1 1 calc R . . . .
H48B H 0.2883 0.1767 0.2804 0.062 Uiso 1 1 calc R . . . .
C49 C 0.2904(3) 0.4184(9) 0.2749(4) 0.032(2) Uani 1 1 d . . . . .
H49 H 0.2928 0.4884 0.2638 0.038 Uiso 1 1 calc R . . . .
C50 C 0.2749(3) 0.4232(10) 0.3282(5) 0.045(3) Uani 1 1 d . . . . .
H50A H 0.2703 0.3557 0.3401 0.054 Uiso 1 1 calc R . . . .
H50B H 0.2979 0.4547 0.3613 0.054 Uiso 1 1 calc R . . . .
C51 C 0.2325(3) 0.4814(11) 0.3137(5) 0.048(3) Uani 1 1 d . . . . .
H51A H 0.2223 0.4794 0.3475 0.057 Uiso 1 1 calc R . . . .
H51B H 0.2383 0.5508 0.3068 0.057 Uiso 1 1 calc R . . . .
C52 C 0.1967(3) 0.4420(9) 0.2605(5) 0.044(3) Uani 1 1 d . . . . .
H52A H 0.1712 0.4870 0.2500 0.053 Uiso 1 1 calc R . . . .
H52B H 0.1870 0.3770 0.2696 0.053 Uiso 1 1 calc R . . . .
C53 C 0.2129(4) 0.4325(12) 0.2093(5) 0.054(3) Uani 1 1 d . . . . .
H53A H 0.1899 0.4004 0.1765 0.065 Uiso 1 1 calc R . . . .
H53B H 0.2178 0.4990 0.1963 0.065 Uiso 1 1 calc R . . . .
C54 C 0.2546(3) 0.3740(12) 0.2235(5) 0.052(3) Uani 1 1 d . . . . .
H54A H 0.2642 0.3727 0.1891 0.062 Uiso 1 1 calc R . . . .
H54B H 0.2491 0.3054 0.2328 0.062 Uiso 1 1 calc R . . . .
P2 P 0.65958(6) 0.3537(2) 0.21672(9) 0.0304(5) Uani 1 1 d . . . . .
Ru2 Ru 0.63152(2) 0.34710(5) 0.29818(3) 0.02911(17) Uani 1 1 d . . . . .
C76 C 0.6720(3) 0.4293(8) 0.3511(4) 0.033(2) Uani 1 1 d . U . . .
C77 C 0.6714(3) 0.5352(8) 0.3645(4) 0.0331(19) Uani 1 1 d . U . . .
C78 C 0.6404(3) 0.6095(9) 0.3436(5) 0.039(2) Uani 1 1 d . . . . .
H78 H 0.6125 0.5947 0.3158 0.046 Uiso 1 1 calc R . . . .
C79 C 0.6505(4) 0.7067(10) 0.3640(5) 0.044(3) Uani 1 1 d . . . . .
H79 H 0.6286 0.7560 0.3513 0.053 Uiso 1 1 calc R . . . .
C80 C 0.6911(4) 0.7317(10) 0.4014(5) 0.045(3) Uani 1 1 d . . . . .
H80 H 0.6979 0.7979 0.4134 0.054 Uiso 1 1 calc R . . . .
C81 C 0.7226(3) 0.6562(10) 0.4219(5) 0.042(3) Uani 1 1 d . . . . .
H81 H 0.7511 0.6720 0.4478 0.050 Uiso 1 1 calc R . . . .
C82 C 0.7126(3) 0.5609(8) 0.4050(5) 0.035(2) Uani 1 1 d . U . . .
C83 C 0.7395(3) 0.4707(8) 0.4225(4) 0.0304(19) Uani 1 1 d . U . . .
C84 C 0.7159(3) 0.3949(8) 0.3899(4) 0.0284(19) Uani 1 1 d . U . . .
H84 H 0.7261 0.3291 0.3917 0.034 Uiso 1 1 calc R . . . .
Cl3 Cl 0.67177(7) 0.19710(18) 0.33046(10) 0.0322(5) Uani 1 1 d . . . . .
Cl4 Cl 0.57460(7) 0.4595(2) 0.24664(10) 0.0374(5) Uani 1 1 d . . . . .
O2 O 0.5123(2) 0.0588(7) 0.2157(3) 0.0452(18) Uani 1 1 d . . . . .
N3 N 0.5951(2) 0.3289(8) 0.4004(3) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.5643(3) 0.2316(7) 0.3270(4) 0.0362(19) Uani 1 1 d . . . . .
C55 C 0.5938(3) 0.3034(8) 0.3481(4) 0.034(2) Uani 1 1 d . . . . .
C56 C 0.5656(4) 0.2663(10) 0.4201(5) 0.045(3) Uani 1 1 d . . . . .
H56A H 0.5452 0.3068 0.4328 0.054 Uiso 1 1 calc R . . . .
H56B H 0.5826 0.2234 0.4528 0.054 Uiso 1 1 calc R . . . .
C57 C 0.5415(3) 0.2069(10) 0.3676(5) 0.044(3) Uani 1 1 d . . . . .
H57A H 0.5435 0.1358 0.3766 0.053 Uiso 1 1 calc R . . . .
H57B H 0.5102 0.2261 0.3517 0.053 Uiso 1 1 calc R . . . .
C58 C 0.6203(3) 0.4024(8) 0.4386(4) 0.033(2) Uani 1 1 d . U . . .
C59 C 0.6026(3) 0.4969(9) 0.4365(4) 0.037(2) Uani 1 1 d . U . . .
C60 C 0.6268(3) 0.5666(10) 0.4751(4) 0.040(2) Uani 1 1 d . U . . .
H60 H 0.6145 0.6302 0.4744 0.048 Uiso 1 1 calc R . . . .
C61 C 0.6685(3) 0.5481(9) 0.5152(4) 0.037(2) Uani 1 1 d . U . . .
C62 C 0.6852(3) 0.4538(8) 0.5167(4) 0.0362(19) Uani 1 1 d . U . . .
H62 H 0.7133 0.4390 0.5440 0.043 Uiso 1 1 calc R . . . .
C63 C 0.6615(3) 0.3799(9) 0.4791(4) 0.0359(19) Uani 1 1 d . U . . .
C64 C 0.6808(4) 0.2800(9) 0.4809(5) 0.041(2) Uani 1 1 d . U . . .
H64A H 0.6721 0.2384 0.5079 0.062 Uiso 1 1 calc GR . . . .
H64B H 0.7128 0.2850 0.4942 0.062 Uiso 1 1 calc GR . . . .
H64C H 0.6701 0.2510 0.4418 0.062 Uiso 1 1 calc GR . . . .
C65 C 0.5590(3) 0.5216(10) 0.3929(5) 0.046(3) Uani 1 1 d . U . . .
H65A H 0.5609 0.5210 0.3536 0.069 Uiso 1 1 calc GR . . . .
H65B H 0.5500 0.5870 0.4012 0.069 Uiso 1 1 calc GR . . . .
H65C H 0.5373 0.4729 0.3950 0.069 Uiso 1 1 calc GR . . . .
C66 C 0.6949(4) 0.6280(10) 0.5544(5) 0.051(3) Uani 1 1 d . U . . .
H66A H 0.7071 0.6717 0.5318 0.076 Uiso 1 1 calc GR . . . .
H66B H 0.7188 0.5985 0.5863 0.076 Uiso 1 1 calc GR . . . .
H66C H 0.6760 0.6659 0.5704 0.076 Uiso 1 1 calc GR . . . .
C67 C 0.5467(3) 0.2023(9) 0.2671(5) 0.040(2) Uani 1 1 d . . . . .
H67A H 0.5622 0.2393 0.2450 0.048 Uiso 1 1 calc R . . . .
H67B H 0.5155 0.2220 0.2516 0.048 Uiso 1 1 calc R . . . .
C68 C 0.5496(3) 0.0963(9) 0.2554(4) 0.038(2) Uani 1 1 d . . . . .
C69 C 0.5818(4) 0.0309(10) 0.2717(5) 0.045(3) Uani 1 1 d . . . . .
H69 H 0.6105 0.0409 0.2988 0.054 Uiso 1 1 calc R . . . .
C70 C 0.5648(4) -0.0591(10) 0.2400(5) 0.046(3) Uani 1 1 d . . . . .
C71 C 0.5800(4) -0.1540(12) 0.2360(6) 0.055(3) Uani 1 1 d . . . . .
H71 H 0.6094 -0.1712 0.2578 0.066 Uiso 1 1 calc R . . . .
C72 C 0.5532(5) -0.2205(12) 0.2013(7) 0.064(4) Uani 1 1 d . . . . .
H72 H 0.5637 -0.2850 0.1990 0.077 Uiso 1 1 calc R . . . .
C73 C 0.5099(7) -0.1961(12) 0.1683(8) 0.083(5) Uani 1 1 d . . . . .
H73 H 0.4915 -0.2449 0.1445 0.099 Uiso 1 1 calc R . . . .
C74 C 0.4932(5) -0.1021(12) 0.1695(7) 0.072(4) Uani 1 1 d . . . . .
H74 H 0.4640 -0.0841 0.1470 0.086 Uiso 1 1 calc R . . . .
C75 C 0.5227(4) -0.0372(11) 0.2065(5) 0.052(3) Uani 1 1 d . . . . .
C85 C 0.7831(3) 0.4621(8) 0.4672(4) 0.032(2) Uani 1 1 d . . . . .
C86 C 0.7951(3) 0.5206(9) 0.5175(4) 0.038(2) Uani 1 1 d . . . . .
H86 H 0.7749 0.5669 0.5228 0.045 Uiso 1 1 calc R . . . .
C87 C 0.8370(3) 0.5113(10) 0.5601(5) 0.046(3) Uani 1 1 d . . . . .
H87 H 0.8450 0.5514 0.5940 0.055 Uiso 1 1 calc R . . . .
C88 C 0.8663(3) 0.4440(9) 0.5526(5) 0.045(2) Uani 1 1 d . . . . .
H88 H 0.8945 0.4372 0.5815 0.054 Uiso 1 1 calc R . . . .
C89 C 0.8542(3) 0.3852(9) 0.5020(5) 0.044(2) Uani 1 1 d . . . . .
H89 H 0.8746 0.3393 0.4969 0.052 Uiso 1 1 calc R . . . .
C90 C 0.8137(3) 0.3932(7) 0.4604(4) 0.034(2) Uani 1 1 d . . . . .
H90 H 0.8061 0.3525 0.4267 0.041 Uiso 1 1 calc R . . . .
C91 C 0.6568(3) 0.4781(9) 0.1852(5) 0.038(2) Uani 1 1 d . U . . .
H91 H 0.6261 0.5002 0.1780 0.046 Uiso 1 1 calc R . . . .
C92 C 0.6854(4) 0.5530(10) 0.2293(5) 0.046(3) Uani 1 1 d . U . . .
H92A H 0.6806 0.5461 0.2671 0.055 Uiso 1 1 calc R . . . .
H92B H 0.7167 0.5404 0.2358 0.055 Uiso 1 1 calc R . . . .
C93 C 0.6733(5) 0.6573(11) 0.2056(6) 0.054(3) Uani 1 1 d . U . . .
H93A H 0.6427 0.6711 0.2024 0.065 Uiso 1 1 calc R . . . .
H93B H 0.6924 0.7049 0.2335 0.065 Uiso 1 1 calc R . . . .
C94 C 0.6779(7) 0.6718(11) 0.1477(7) 0.080(5) Uani 1 1 d . U . . .
H94A H 0.7093 0.6682 0.1518 0.096 Uiso 1 1 calc R . . . .
H94B H 0.6671 0.7379 0.1328 0.096 Uiso 1 1 calc R . . . .
C95 C 0.6517(9) 0.5919(12) 0.1027(6) 0.106(7) Uani 1 1 d . U . . .
H95A H 0.6199 0.6028 0.0935 0.127 Uiso 1 1 calc R . . . .
H95B H 0.6582 0.5990 0.0661 0.127 Uiso 1 1 calc R . . . .
C96 C 0.6632(7) 0.4896(11) 0.1261(6) 0.079(5) Uani 1 1 d . U . . .
H96A H 0.6941 0.4755 0.1305 0.095 Uiso 1 1 calc R . . . .
H96B H 0.6445 0.4416 0.0981 0.095 Uiso 1 1 calc R . . . .
C97 C 0.6241(3) 0.2776(9) 0.1537(4) 0.037(2) Uani 1 1 d . . . . .
H97 H 0.6380 0.2807 0.1229 0.044 Uiso 1 1 calc R . . . .
C98 C 0.5784(3) 0.3177(10) 0.1264(4) 0.045(3) Uani 1 1 d . . . . .
H98A H 0.5799 0.3863 0.1137 0.054 Uiso 1 1 calc R . . . .
H98B H 0.5634 0.3177 0.1556 0.054 Uiso 1 1 calc R . . . .
C99 C 0.5525(4) 0.2548(11) 0.0739(5) 0.051(3) Uani 1 1 d . . . . .
H99A H 0.5659 0.2604 0.0431 0.061 Uiso 1 1 calc R . . . .
H99B H 0.5221 0.2794 0.0577 0.061 Uiso 1 1 calc R . . . .
C100 C 0.5521(4) 0.1464(11) 0.0914(6) 0.054(3) Uani 1 1 d . . . . .
H10D H 0.5361 0.1398 0.1192 0.064 Uiso 1 1 calc R . . . .
H10E H 0.5367 0.1067 0.0565 0.064 Uiso 1 1 calc R . . . .
C101 C 0.5982(4) 0.1082(10) 0.1192(5) 0.045(3) Uani 1 1 d . . . . .
H10F H 0.5971 0.0398 0.1326 0.054 Uiso 1 1 calc R . . . .
H10G H 0.6130 0.1074 0.0899 0.054 Uiso 1 1 calc R . . . .
C102 C 0.6239(3) 0.1704(9) 0.1700(5) 0.039(2) Uani 1 1 d . . . . .
H10H H 0.6545 0.1461 0.1852 0.047 Uiso 1 1 calc R . . . .
H10I H 0.6113 0.1640 0.2014 0.047 Uiso 1 1 calc R . . . .
C103 C 0.7150(3) 0.2977(9) 0.2313(5) 0.039(2) Uani 1 1 d . . . . .
H103 H 0.7134 0.2324 0.2492 0.047 Uiso 1 1 calc R . . . .
C104 C 0.7281(4) 0.2752(13) 0.1797(6) 0.062(4) Uani 1 1 d . . . . .
H10J H 0.7326 0.3373 0.1613 0.074 Uiso 1 1 calc R . . . .
H10K H 0.7045 0.2379 0.1506 0.074 Uiso 1 1 calc R . . . .
C105 C 0.7702(4) 0.2154(14) 0.1978(8) 0.084(6) Uani 1 1 d . . . . .
H10L H 0.7789 0.2037 0.1632 0.100 Uiso 1 1 calc R . . . .
H10M H 0.7647 0.1507 0.2127 0.100 Uiso 1 1 calc R . . . .
C106 C 0.8076(3) 0.2671(10) 0.2449(5) 0.049(3) Uani 1 1 d . . . . .
H10N H 0.8338 0.2243 0.2572 0.058 Uiso 1 1 calc R . . . .
H10O H 0.8153 0.3288 0.2291 0.058 Uiso 1 1 calc R . . . .
C107 C 0.7936(4) 0.2896(14) 0.2961(6) 0.063(4) Uani 1 1 d . . . . .
H10P H 0.8173 0.3254 0.3261 0.076 Uiso 1 1 calc R . . . .
H10Q H 0.7882 0.2275 0.3136 0.076 Uiso 1 1 calc R . . . .
C108 C 0.7517(3) 0.3525(14) 0.2771(4) 0.051(3) Uani 1 1 d . . . . .
H10R H 0.7429 0.3670 0.3113 0.061 Uiso 1 1 calc R . . . .
H10S H 0.7574 0.4156 0.2608 0.061 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
P1 Ru1 2.449(2) . ?
P1 C37 1.826(12) . ?
P1 C43 1.855(12) . ?
P1 C49 1.852(9) . ?
Ru1 Cl1 2.416(3) . ?
Ru1 Cl2 2.392(3) . ?
Ru1 C1 2.063(10) . ?
Ru1 C22A 1.726(19) . ?
Ru1 C22B 2.01(2) . ?
N1 C1 1.329(15) . ?
N1 C2 1.485(15) . ?
N1 C4 1.426(17) . ?
N2 C1 1.362(17) . ?
N2 C3 1.473(13) . ?
N2 C13 1.415(15) . ?
O1 C14 1.385(13) . ?
O1 C21 1.378(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.51(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.406(17) . ?
C4 C9 1.391(15) . ?
C5 C6 1.387(19) . ?
C5 C11 1.500(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(16) . ?
C7 C8 1.40(2) . ?
C7 C12 1.50(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(2) . ?
C9 C10 1.52(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(18) . ?
C14 C15 1.373(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.433(19) . ?
C16 C17 1.41(2) . ?
C16 C21 1.399(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.41(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.43(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(18) . ?
C22A C23A 1.53(2) . ?
C22A C30A 1.51(2) . ?
C23A C28A 1.43(3) . ?
C23A C24A 1.41(3) . ?
C28A C29A 1.45(4) . ?
C28A C27A 1.43(3) . ?
C29A C30A 1.35(2) . ?
C29A C31A 1.46(3) . ?
C30A H30A 0.9500 . ?
C22B C23B 1.50(3) . ?
C22B C30B 1.53(3) . ?
C23B C28B 1.44(3) . ?
C23B C24B 1.33(4) . ?
C28B C29B 1.47(5) . ?
C28B C27B 1.41(4) . ?
C29B C30B 1.35(3) . ?
C29B C31B 1.48(4) . ?
C30B H30B 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.36(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.39(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.38(3) . ?
C27A H27A 0.9500 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.44(5) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.38(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.36(4) . ?
C27B H27B 0.9500 . ?
C31A C32A 1.42(3) . ?
C31A C36A 1.39(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.42(2) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.38(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.37(2) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.37(3) . ?
C36A H36A 0.9500 . ?
C31B C32B 1.43(3) . ?
C31B C36B 1.38(3) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.45(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.38(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.38(3) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.38(3) . ?
C36B H36B 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.559(13) . ?
C37 C42 1.536(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.523(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.52(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.546(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.544(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C44 1.521(16) . ?
C43 C48 1.520(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.540(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.51(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.530(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.53(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.547(13) . ?
C49 C54 1.515(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.523(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.516(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.507(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
P2 Ru2 2.454(2) . ?
P2 C91 1.848(12) . ?
P2 C97 1.887(11) . ?
P2 C103 1.873(10) . ?
Ru2 C76 1.867(11) . ?
Ru2 Cl3 2.408(2) . ?
Ru2 Cl4 2.399(2) . ?
Ru2 C55 2.088(10) . ?
C76 C77 1.480(15) . ?
C76 C84 1.494(12) . ?
C77 C78 1.396(15) . ?
C77 C82 1.409(14) . ?
C78 H78 0.9500 . ?
C78 C79 1.413(17) . ?
C79 H79 0.9500 . ?
C79 C80 1.365(16) . ?
C80 H80 0.9500 . ?
C80 C81 1.417(17) . ?
C81 H81 0.9500 . ?
C81 C82 1.366(17) . ?
C82 C83 1.481(14) . ?
C83 C84 1.367(13) . ?
C83 C85 1.470(12) . ?
C84 H84 0.9500 . ?
O2 C68 1.366(12) . ?
O2 C75 1.388(17) . ?
N3 C55 1.310(13) . ?
N3 C56 1.479(14) . ?
N3 C58 1.421(14) . ?
N4 C55 1.341(14) . ?
N4 C57 1.466(13) . ?
N4 C67 1.432(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.492(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.403(17) . ?
C58 C63 1.402(13) . ?
C59 C60 1.379(17) . ?
C59 C65 1.491(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(15) . ?
C61 C62 1.389(16) . ?
C61 C66 1.508(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.402(15) . ?
C63 C64 1.491(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.481(17) . ?
C68 C69 1.327(17) . ?
C69 H69 0.9500 . ?
C69 C70 1.453(18) . ?
C70 C71 1.40(2) . ?
C70 C75 1.365(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.34(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.40(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.39(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.39(2) . ?
C85 C86 1.402(13) . ?
C85 C90 1.417(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.407(14) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(17) . ?
C88 H88 0.9500 . ?
C88 C89 1.410(16) . ?
C89 H89 0.9500 . ?
C89 C90 1.366(12) . ?
C90 H90 0.9500 . ?
C91 H91 1.0000 . ?
C91 C92 1.542(16) . ?
C91 C96 1.534(16) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.533(19) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.484(18) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.57(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.50(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97 1.0000 . ?
C97 C98 1.505(14) . ?
C97 C102 1.513(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.533(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.54(2) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C100 C101 1.509(17) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.498(15) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 H103 1.0000 . ?
C103 C104 1.492(15) . ?
C103 C108 1.524(16) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C105 1.520(18) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C105 C106 1.531(18) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 C107 1.501(16) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C107 C108 1.540(16) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?

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
C37 P1 Ru1 111.1(3) . . ?
C37 P1 C43 103.9(6) . . ?
C37 P1 C49 101.5(5) . . ?
C43 P1 Ru1 111.6(4) . . ?
C49 P1 Ru1 116.2(3) . . ?
C49 P1 C43 111.4(5) . . ?
Cl1 Ru1 P1 89.92(9) . . ?
Cl2 Ru1 P1 89.23(9) . . ?
Cl2 Ru1 Cl1 160.61(12) . . ?
C1 Ru1 P1 159.5(4) . . ?
C1 Ru1 Cl1 88.4(3) . . ?
C1 Ru1 Cl2 85.7(3) . . ?
C22A Ru1 P1 99.3(6) . . ?
C22A Ru1 Cl1 89.5(6) . . ?
C22A Ru1 Cl2 109.7(5) . . ?
C22A Ru1 C1 101.1(7) . . ?
C22B Ru1 P1 99.3(9) . . ?
C22B Ru1 Cl1 106.1(8) . . ?
C22B Ru1 Cl2 93.2(8) . . ?
C22B Ru1 C1 100.8(9) . . ?
C1 N1 C2 113.2(11) . . ?
C1 N1 C4 127.1(10) . . ?
C4 N1 C2 119.7(10) . . ?
C1 N2 C3 112.8(10) . . ?
C1 N2 C13 124.2(9) . . ?
C13 N2 C3 121.6(10) . . ?
C21 O1 C14 106.3(9) . . ?
N1 C1 Ru1 133.4(10) . . ?
N1 C1 N2 108.0(10) . . ?
N2 C1 Ru1 118.6(8) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
N2 C3 C2 103.0(10) . . ?
H3A C3 H3B 109.1 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
N1 C2 C3 103.0(10) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C5 C4 N1 119.6(10) . . ?
C9 C4 N1 119.5(12) . . ?
C9 C4 C5 120.5(13) . . ?
C4 C5 C11 120.4(12) . . ?
C6 C5 C4 119.4(11) . . ?
C6 C5 C11 120.0(12) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(13) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C12 120.4(14) . . ?
C8 C7 C6 117.5(14) . . ?
C8 C7 C12 122.0(12) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(12) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 118.7(13) . . ?
C4 C9 C10 121.1(14) . . ?
C8 C9 C10 120.2(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
N2 C13 C14 115.0(10) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
O1 C14 C13 115.5(9) . . ?
C15 C14 O1 111.0(11) . . ?
C15 C14 C13 133.2(10) . . ?
C14 C15 H15 126.8 . . ?
C14 C15 C16 106.4(10) . . ?
C16 C15 H15 126.8 . . ?
C17 C16 C15 135.8(11) . . ?
C21 C16 C15 106.2(11) . . ?
C21 C16 C17 118.0(12) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.3(11) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(14) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(13) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 122.4 . . ?
C21 C20 C19 115.2(12) . . ?
C21 C20 H20 122.4 . . ?
O1 C21 C16 110.1(11) . . ?
C20 C21 O1 124.6(11) . . ?
C20 C21 C16 125.3(13) . . ?
C23A C22A Ru1 129.3(12) . . ?
C30A C22A Ru1 129.2(13) . . ?
C30A C22A C23A 101.6(14) . . ?
C28A C23A C22A 107.9(19) . . ?
C24A C23A C22A 131.5(17) . . ?
C24A C23A C28A 120(2) . . ?
C23A C28A C29A 108.8(18) . . ?
C27A C28A C23A 119(3) . . ?
C27A C28A C29A 132(2) . . ?
C28A C29A C31A 123.6(18) . . ?
C30A C29A C28A 109.0(16) . . ?
C30A C29A C31A 127.3(19) . . ?
C22A C30A H30A 123.8 . . ?
C29A C30A C22A 112.4(15) . . ?
C29A C30A H30A 123.8 . . ?
C23B C22B Ru1 131.2(18) . . ?
C23B C22B C30B 103.7(18) . . ?
C30B C22B Ru1 125.0(16) . . ?
C28B C23B C22B 107(2) . . ?
C24B C23B C22B 131(2) . . ?
C24B C23B C28B 122(3) . . ?
C23B C28B C29B 110(2) . . ?
C27B C28B C23B 120(4) . . ?
C27B C28B C29B 131(3) . . ?
C28B C29B C31B 123(2) . . ?
C30B C29B C28B 108.2(18) . . ?
C30B C29B C31B 128(3) . . ?
C22B C30B H30B 124.3 . . ?
C29B C30B C22B 111(2) . . ?
C29B C30B H30B 124.3 . . ?
C23A C24A H24A 120.7 . . ?
C25A C24A C23A 119(2) . . ?
C25A C24A H24A 120.7 . . ?
C24A C25A H25A 119.1 . . ?
C24A C25A C26A 122(2) . . ?
C26A C25A H25A 119.1 . . ?
C25A C26A H26A 119.1 . . ?
C27A C26A C25A 122(2) . . ?
C27A C26A H26A 119.1 . . ?
C28A C27A H27A 120.9 . . ?
C26A C27A C28A 118(2) . . ?
C26A C27A H27A 120.9 . . ?
C23B C24B H24B 121.4 . . ?
C23B C24B C25B 117(2) . . ?
C25B C24B H24B 121.4 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120(3) . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 118.3 . . ?
C27B C26B C25B 123(3) . . ?
C27B C26B H26B 118.3 . . ?
C28B C27B H27B 121.3 . . ?
C26B C27B C28B 117(3) . . ?
C26B C27B H27B 121.3 . . ?
C32A C31A C29A 119(2) . . ?
C36A C31A C29A 125(2) . . ?
C36A C31A C32A 116(2) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.4(19) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 119.9(16) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0(17) . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 119.9 . . ?
C34A C35A C36A 120.2(17) . . ?
C36A C35A H35A 119.9 . . ?
C31A C36A H36A 118.4 . . ?
C35A C36A C31A 123.1(18) . . ?
C35A C36A H36A 118.4 . . ?
C32B C31B C29B 117(3) . . ?
C36B C31B C29B 128(3) . . ?
C36B C31B C32B 114(3) . . ?
C31B C32B H32B 119.6 . . ?
C31B C32B C33B 121(3) . . ?
C33B C32B H32B 119.6 . . ?
C32B C33B H33B 120.3 . . ?
C34B C33B C32B 119(3) . . ?
C34B C33B H33B 120.3 . . ?
C33B C34B H34B 120.2 . . ?
C33B C34B C35B 120(3) . . ?
C35B C34B H34B 120.2 . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B C34B 120(2) . . ?
C36B C35B H35B 120.1 . . ?
C31B C36B H36B 117.3 . . ?
C35B C36B C31B 125(2) . . ?
C35B C36B H36B 117.3 . . ?
P1 C37 H37 107.0 . . ?
C38 C37 P1 113.8(9) . . ?
C38 C37 H37 107.0 . . ?
C42 C37 P1 112.4(7) . . ?
C42 C37 H37 107.0 . . ?
C42 C37 C38 109.3(10) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.3(11) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.2(10) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 112.3(11) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 C40 109.9(11) . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C37 C42 C41 113.7(10) . . ?
C37 C42 H42A 108.8 . . ?
C37 C42 H42B 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
P1 C43 H43 104.9 . . ?
C44 C43 P1 119.8(10) . . ?
C44 C43 H43 104.9 . . ?
C48 C43 P1 113.2(8) . . ?
C48 C43 H43 104.9 . . ?
C48 C43 C44 107.8(11) . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C43 C44 C45 108.7(12) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.5(13) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 112.1(13) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 C46 109.0(12) . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C43 C48 C47 110.3(12) . . ?
C43 C48 H48A 109.6 . . ?
C43 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
P1 C49 H49 105.4 . . ?
C50 C49 P1 115.2(7) . . ?
C50 C49 H49 105.4 . . ?
C54 C49 P1 115.0(8) . . ?
C54 C49 H49 105.4 . . ?
C54 C49 C50 109.6(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 C49 110.7(9) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 112.7(10) . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.8(9) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 113.2(10) . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 C49 110.8(11) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C91 P2 Ru2 113.0(3) . . ?
C91 P2 C97 103.6(5) . . ?
C91 P2 C103 111.0(5) . . ?
C97 P2 Ru2 110.3(3) . . ?
C103 P2 Ru2 115.4(4) . . ?
C103 P2 C97 102.2(5) . . ?
C76 Ru2 P2 99.7(3) . . ?
C76 Ru2 Cl3 96.1(3) . . ?
C76 Ru2 Cl4 102.4(3) . . ?
C76 Ru2 C55 100.5(4) . . ?
Cl3 Ru2 P2 89.19(9) . . ?
Cl4 Ru2 P2 89.13(8) . . ?
Cl4 Ru2 Cl3 161.41(9) . . ?
C55 Ru2 P2 159.5(3) . . ?
C55 Ru2 Cl3 85.9(3) . . ?
C55 Ru2 Cl4 89.2(3) . . ?
C77 C76 Ru2 132.7(7) . . ?
C77 C76 C84 104.2(9) . . ?
C84 C76 Ru2 123.1(8) . . ?
C78 C77 C76 133.3(10) . . ?
C78 C77 C82 118.1(10) . . ?
C82 C77 C76 108.5(9) . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.8(10) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 119.2 . . ?
C80 C79 C78 121.6(11) . . ?
C80 C79 H79 119.2 . . ?
C79 C80 H80 120.9 . . ?
C79 C80 C81 118.2(12) . . ?
C81 C80 H80 120.9 . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 120.9(10) . . ?
C82 C81 H81 119.5 . . ?
C77 C82 C83 108.8(9) . . ?
C81 C82 C77 121.2(10) . . ?
C81 C82 C83 130.1(9) . . ?
C84 C83 C82 107.5(8) . . ?
C84 C83 C85 125.3(9) . . ?
C85 C83 C82 127.2(9) . . ?
C76 C84 H84 124.6 . . ?
C83 C84 C76 110.9(9) . . ?
C83 C84 H84 124.6 . . ?
C68 O2 C75 105.1(9) . . ?
C55 N3 C56 110.8(9) . . ?
C55 N3 C58 130.2(9) . . ?
C58 N3 C56 119.0(8) . . ?
C55 N4 C57 111.5(9) . . ?
C55 N4 C67 125.4(9) . . ?
C67 N4 C57 120.6(8) . . ?
N3 C55 Ru2 131.5(8) . . ?
N3 C55 N4 110.5(9) . . ?
N4 C55 Ru2 117.9(7) . . ?
N3 C56 H56A 111.0 . . ?
N3 C56 H56B 111.0 . . ?
N3 C56 C57 104.0(8) . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
N4 C57 C56 102.5(8) . . ?
N4 C57 H57A 111.3 . . ?
N4 C57 H57B 111.3 . . ?
C56 C57 H57A 111.3 . . ?
C56 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
C59 C58 N3 119.0(9) . . ?
C63 C58 N3 120.5(10) . . ?
C63 C58 C59 120.5(10) . . ?
C58 C59 C65 120.7(10) . . ?
C60 C59 C58 118.3(9) . . ?
C60 C59 C65 121.0(11) . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C61 123.0(11) . . ?
C61 C60 H60 118.5 . . ?
C60 C61 C66 121.3(11) . . ?
C62 C61 C60 117.5(10) . . ?
C62 C61 C66 121.1(10) . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(10) . . ?
C63 C62 H62 119.2 . . ?
C58 C63 C62 118.9(11) . . ?
C58 C63 C64 120.7(10) . . ?
C62 C63 C64 120.3(9) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N4 C67 H67A 108.3 . . ?
N4 C67 H67B 108.3 . . ?
N4 C67 C68 116.0(10) . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
O2 C68 C67 113.7(9) . . ?
C69 C68 O2 112.4(11) . . ?
C69 C68 C67 133.7(10) . . ?
C68 C69 H69 126.6 . . ?
C68 C69 C70 106.7(10) . . ?
C70 C69 H69 126.6 . . ?
C71 C70 C69 137.3(11) . . ?
C75 C70 C69 104.9(11) . . ?
C75 C70 C71 117.8(13) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(13) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(16) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.9(16) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 122.9 . . ?
C75 C74 C73 114.1(15) . . ?
C75 C74 H74 122.9 . . ?
C70 C75 O2 110.9(11) . . ?
C70 C75 C74 125.5(14) . . ?
C74 C75 O2 123.5(13) . . ?
C86 C85 C83 121.0(9) . . ?
C86 C85 C90 118.8(8) . . ?
C90 C85 C83 120.3(9) . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.4(10) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0(11) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.7(9) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 121.1(10) . . ?
C90 C89 H89 119.5 . . ?
C85 C90 H90 119.9 . . ?
C89 C90 C85 120.1(9) . . ?
C89 C90 H90 119.9 . . ?
P2 C91 H91 104.6 . . ?
C92 C91 P2 112.5(8) . . ?
C92 C91 H91 104.6 . . ?
C96 C91 P2 118.8(9) . . ?
C96 C91 H91 104.6 . . ?
C96 C91 C92 110.3(10) . . ?
C91 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
H92A C92 H92B 108.2 . . ?
C93 C92 C91 109.5(10) . . ?
C93 C92 H92A 109.8 . . ?
C93 C92 H92B 109.8 . . ?
C92 C93 H93A 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C94 C93 C92 112.8(12) . . ?
C94 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.3 . . ?
C93 C94 C95 111.4(14) . . ?
H94A C94 H94B 108.0 . . ?
C95 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
C94 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
H95A C95 H95B 107.9 . . ?
C96 C95 C94 111.7(15) . . ?
C96 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C95 C96 C91 110.8(13) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
P2 C97 H97 106.3 . . ?
C98 C97 P2 113.4(8) . . ?
C98 C97 H97 106.3 . . ?
C98 C97 C102 112.1(10) . . ?
C102 C97 P2 111.8(7) . . ?
C102 C97 H97 106.3 . . ?
C97 C98 H98A 109.6 . . ?
C97 C98 H98B 109.6 . . ?
C97 C98 C99 110.1(10) . . ?
H98A C98 H98B 108.1 . . ?
C99 C98 H98A 109.6 . . ?
C99 C98 H98B 109.6 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 C100 110.9(10) . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 108.1 . . ?
C101 C100 C99 110.8(10) . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C100 C101 H10F 109.3 . . ?
C100 C101 H10G 109.3 . . ?
H10F C101 H10G 108.0 . . ?
C102 C101 C100 111.5(11) . . ?
C102 C101 H10F 109.3 . . ?
C102 C101 H10G 109.3 . . ?
C97 C102 H10H 109.2 . . ?
C97 C102 H10I 109.2 . . ?
C101 C102 C97 112.2(9) . . ?
C101 C102 H10H 109.2 . . ?
C101 C102 H10I 109.2 . . ?
H10H C102 H10I 107.9 . . ?
P2 C103 H103 104.9 . . ?
C104 C103 P2 117.2(8) . . ?
C104 C103 H103 104.9 . . ?
C104 C103 C108 109.9(9) . . ?
C108 C103 P2 113.7(8) . . ?
C108 C103 H103 104.9 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 C105 110.7(12) . . ?
H10J C104 H10K 108.1 . . ?
C105 C104 H10J 109.5 . . ?
C105 C104 H10K 109.5 . . ?
C104 C105 H10L 109.2 . . ?
C104 C105 H10M 109.2 . . ?
C104 C105 C106 112.1(11) . . ?
H10L C105 H10M 107.9 . . ?
C106 C105 H10L 109.2 . . ?
C106 C105 H10M 109.2 . . ?
C105 C106 H10N 109.8 . . ?
C105 C106 H10O 109.8 . . ?
H10N C106 H10O 108.3 . . ?
C107 C106 C105 109.3(11) . . ?
C107 C106 H10N 109.8 . . ?
C107 C106 H10O 109.8 . . ?
C106 C107 H10P 109.6 . . ?
C106 C107 H10Q 109.6 . . ?
C106 C107 C108 110.5(10) . . ?
H10P C107 H10Q 108.1 . . ?
C108 C107 H10P 109.6 . . ?
C108 C107 H10Q 109.6 . . ?
C103 C108 C107 109.9(13) . . ?
C103 C108 H10R 109.7 . . ?
C103 C108 H10S 109.7 . . ?
C107 C108 H10R 109.7 . . ?
C107 C108 H10S 109.7 . . ?
H10R C108 H10S 108.2 . . ?

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
P1 Ru1 C22A C23A 91.2(15) . . . . ?
P1 Ru1 C22A C30A -89.6(16) . . . . ?
P1 C37 C38 C39 -177.7(9) . . . . ?
P1 C37 C42 C41 178.1(7) . . . . ?
P1 C43 C44 C45 -166.6(10) . . . . ?
P1 C43 C48 C47 160.7(8) . . . . ?
P1 C49 C50 C51 171.7(9) . . . . ?
P1 C49 C54 C53 -170.9(9) . . . . ?
Ru1 P1 C37 C38 -62.1(9) . . . . ?
Ru1 P1 C37 C42 62.8(8) . . . . ?
Ru1 P1 C43 C44 161.4(9) . . . . ?
Ru1 P1 C43 C48 -69.6(8) . . . . ?
Ru1 P1 C49 C50 -173.9(8) . . . . ?
Ru1 P1 C49 C54 57.3(10) . . . . ?
Ru1 C22A C23A C28A 177(2) . . . . ?
Ru1 C22A C23A C24A 2(3) . . . . ?
Ru1 C22A C30A C29A -179.3(13) . . . . ?
Ru1 C22B C23B C28B 174(3) . . . . ?
Ru1 C22B C23B C24B -9(5) . . . . ?
Ru1 C22B C30B C29B -173(2) . . . . ?
Cl1 Ru1 C22A C23A -179.0(16) . . . . ?
Cl1 Ru1 C22A C30A 0.2(15) . . . . ?
Cl2 Ru1 C22A C23A -1.4(17) . . . . ?
Cl2 Ru1 C22A C30A 177.8(14) . . . . ?
N1 C4 C5 C6 -178.1(10) . . . . ?
N1 C4 C5 C11 6.4(15) . . . . ?
N1 C4 C9 C8 177.5(10) . . . . ?
N1 C4 C9 C10 -3.5(16) . . . . ?
N2 C3 C2 N1 -1.7(14) . . . . ?
N2 C13 C14 O1 -129.5(10) . . . . ?
N2 C13 C14 C15 57.7(16) . . . . ?
O1 C14 C15 C16 -1.2(14) . . . . ?
C1 Ru1 C22A C23A -90.8(16) . . . . ?
C1 Ru1 C22A C30A 88.4(16) . . . . ?
C1 N1 C2 C3 2.6(15) . . . . ?
C1 N1 C4 C5 -91.8(14) . . . . ?
C1 N1 C4 C9 95.6(14) . . . . ?
C1 N2 C3 C2 0.5(14) . . . . ?
C1 N2 C13 C14 -126.4(12) . . . . ?
C3 N2 C1 Ru1 -177.6(8) . . . . ?
C3 N2 C1 N1 1.2(13) . . . . ?
C3 N2 C13 C14 68.1(14) . . . . ?
C2 N1 C1 Ru1 176.1(10) . . . . ?
C2 N1 C1 N2 -2.4(14) . . . . ?
C2 N1 C4 C5 86.6(14) . . . . ?
C2 N1 C4 C9 -86.0(14) . . . . ?
C4 N1 C1 Ru1 -5.4(18) . . . . ?
C4 N1 C1 N2 176.1(10) . . . . ?
C4 N1 C2 C3 -176.0(10) . . . . ?
C4 C5 C6 C7 2.5(16) . . . . ?
C5 C4 C9 C8 5.0(16) . . . . ?
C5 C4 C9 C10 -176.1(11) . . . . ?
C5 C6 C7 C8 1.0(16) . . . . ?
C5 C6 C7 C12 -176.2(10) . . . . ?
C6 C7 C8 C9 -1.6(17) . . . . ?
C7 C8 C9 C4 -1.4(17) . . . . ?
C7 C8 C9 C10 179.7(12) . . . . ?
C9 C4 C5 C6 -5.6(16) . . . . ?
C9 C4 C5 C11 179.0(10) . . . . ?
C11 C5 C6 C7 178.0(10) . . . . ?
C12 C7 C8 C9 175.5(11) . . . . ?
C13 N2 C1 Ru1 15.8(15) . . . . ?
C13 N2 C1 N1 -165.4(10) . . . . ?
C13 N2 C3 C2 167.5(12) . . . . ?
C13 C14 C15 C16 171.8(11) . . . . ?
C14 O1 C21 C16 1.5(13) . . . . ?
C14 O1 C21 C20 -179.9(12) . . . . ?
C14 C15 C16 C17 179.5(14) . . . . ?
C14 C15 C16 C21 2.0(14) . . . . ?
C15 C16 C17 C18 -178.8(15) . . . . ?
C15 C16 C21 O1 -2.2(14) . . . . ?
C15 C16 C21 C20 179.2(13) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C16 C21 O1 179.8(11) . . . . ?
C17 C16 C21 C20 1(2) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 O1 -178.9(12) . . . . ?
C19 C20 C21 C16 -1(2) . . . . ?
C21 O1 C14 C13 -174.5(9) . . . . ?
C21 O1 C14 C15 -0.1(13) . . . . ?
C21 C16 C17 C18 -1.6(19) . . . . ?
C22A C23A C28A C29A 4(3) . . . . ?
C22A C23A C28A C27A -179(2) . . . . ?
C22A C23A C24A C25A 175.9(18) . . . . ?
C23A C22A C30A C29A 0.1(18) . . . . ?
C23A C28A C29A C30A -4(3) . . . . ?
C23A C28A C29A C31A 179(2) . . . . ?
C23A C28A C27A C26A 3(4) . . . . ?
C23A C24A C25A C26A 2(3) . . . . ?
C28A C23A C24A C25A 1(4) . . . . ?
C28A C29A C30A C22A 3(2) . . . . ?
C28A C29A C31A C32A 147(3) . . . . ?
C28A C29A C31A C36A -40(4) . . . . ?
C29A C28A C27A C26A 178(3) . . . . ?
C29A C31A C32A C33A 178(2) . . . . ?
C29A C31A C36A C35A -175.3(19) . . . . ?
C30A C22A C23A C28A -3(2) . . . . ?
C30A C22A C23A C24A -178(2) . . . . ?
C30A C29A C31A C32A -30(3) . . . . ?
C30A C29A C31A C36A 144(2) . . . . ?
C22B Ru1 C22A C23A 0(3) . . . . ?
C22B Ru1 C22A C30A 179(100) . . . . ?
C22B C23B C28B C29B 1(4) . . . . ?
C22B C23B C28B C27B -179(4) . . . . ?
C22B C23B C24B C25B 176(3) . . . . ?
C23B C22B C30B C29B 4(4) . . . . ?
C23B C28B C29B C30B 2(5) . . . . ?
C23B C28B C29B C31B 175(3) . . . . ?
C23B C28B C27B C26B 1(6) . . . . ?
C23B C24B C25B C26B 6(5) . . . . ?
C28B C23B C24B C25B -6(4) . . . . ?
C28B C29B C30B C22B -4(4) . . . . ?
C28B C29B C31B C32B 150(4) . . . . ?
C28B C29B C31B C36B -32(6) . . . . ?
C29B C28B C27B C26B -179(4) . . . . ?
C29B C31B C32B C33B -177(3) . . . . ?
C29B C31B C36B C35B -176(4) . . . . ?
C30B C22B C23B C28B -3(4) . . . . ?
C30B C22B C23B C24B 174(3) . . . . ?
C30B C29B C31B C32B -38(5) . . . . ?
C30B C29B C31B C36B 140(4) . . . . ?
C24A C23A C28A C29A -180(2) . . . . ?
C24A C23A C28A C27A -4(4) . . . . ?
C24A C25A C26A C27A -2(4) . . . . ?
C25A C26A C27A C28A 0(4) . . . . ?
C27A C28A C29A C30A 180(3) . . . . ?
C27A C28A C29A C31A 3(5) . . . . ?
C24B C23B C28B C29B -177(3) . . . . ?
C24B C23B C28B C27B 3(6) . . . . ?
C24B C25B C26B C27B -2(6) . . . . ?
C25B C26B C27B C28B -1(5) . . . . ?
C27B C28B C29B C30B -178(5) . . . . ?
C27B C28B C29B C31B -4(7) . . . . ?
C31A C29A C30A C22A 179.4(19) . . . . ?
C31A C32A C33A C34A -4(4) . . . . ?
C32A C31A C36A C35A -1(3) . . . . ?
C32A C33A C34A C35A 2(3) . . . . ?
C33A C34A C35A C36A 1(3) . . . . ?
C34A C35A C36A C31A -1(3) . . . . ?
C36A C31A C32A C33A 4(4) . . . . ?
C31B C29B C30B C22B -177(3) . . . . ?
C31B C32B C33B C34B -8(6) . . . . ?
C32B C31B C36B C35B 2(6) . . . . ?
C32B C33B C34B C35B 5(7) . . . . ?
C33B C34B C35B C36B 1(6) . . . . ?
C34B C35B C36B C31B -5(6) . . . . ?
C36B C31B C32B C33B 5(6) . . . . ?
C37 P1 C43 C44 41.7(10) . . . . ?
C37 P1 C43 C48 170.7(8) . . . . ?
C37 P1 C49 C50 -53.3(10) . . . . ?
C37 P1 C49 C54 177.9(9) . . . . ?
C37 C38 C39 C40 -57.6(13) . . . . ?
C38 C37 C42 C41 -54.5(12) . . . . ?
C38 C39 C40 C41 56.7(13) . . . . ?
C39 C40 C41 C42 -53.4(14) . . . . ?
C40 C41 C42 C37 53.4(13) . . . . ?
C42 C37 C38 C39 55.8(12) . . . . ?
C43 P1 C37 C38 58.0(9) . . . . ?
C43 P1 C37 C42 -177.1(7) . . . . ?
C43 P1 C49 C50 56.8(10) . . . . ?
C43 P1 C49 C54 -72.0(10) . . . . ?
C43 C44 C45 C46 -57.8(15) . . . . ?
C44 C43 C48 C47 -64.5(12) . . . . ?
C44 C45 C46 C47 54.1(17) . . . . ?
C45 C46 C47 C48 -54.1(18) . . . . ?
C46 C47 C48 C43 59.5(15) . . . . ?
C48 C43 C44 C45 62.0(14) . . . . ?
C49 P1 C37 C38 173.7(8) . . . . ?
C49 P1 C37 C42 -61.4(8) . . . . ?
C49 P1 C43 C44 -66.9(11) . . . . ?
C49 P1 C43 C48 62.1(9) . . . . ?
C49 C50 C51 C52 54.9(15) . . . . ?
C50 C49 C54 C53 57.6(15) . . . . ?
C50 C51 C52 C53 -52.1(15) . . . . ?
C51 C52 C53 C54 52.9(16) . . . . ?
C52 C53 C54 C49 -56.7(16) . . . . ?
C54 C49 C50 C51 -56.9(15) . . . . ?
P2 Ru2 C76 C77 95.1(9) . . . . ?
P2 Ru2 C76 C84 -82.6(7) . . . . ?
P2 C91 C92 C93 -166.6(8) . . . . ?
P2 C91 C96 C95 169.5(14) . . . . ?
P2 C97 C98 C99 177.2(8) . . . . ?
P2 C97 C102 C101 -176.3(7) . . . . ?
P2 C103 C104 C105 -170.7(10) . . . . ?
P2 C103 C108 C107 167.3(9) . . . . ?
Ru2 P2 C91 C92 62.8(8) . . . . ?
Ru2 P2 C91 C96 -166.3(10) . . . . ?
Ru2 P2 C97 C98 66.1(9) . . . . ?
Ru2 P2 C97 C102 -61.7(8) . . . . ?
Ru2 P2 C103 C104 163.8(10) . . . . ?
Ru2 P2 C103 C108 -66.2(10) . . . . ?
Ru2 C76 C77 C78 1.9(18) . . . . ?
Ru2 C76 C77 C82 -174.7(8) . . . . ?
Ru2 C76 C84 C83 177.7(7) . . . . ?
C76 C77 C78 C79 -177.5(11) . . . . ?
C76 C77 C82 C81 175.0(10) . . . . ?
C76 C77 C82 C83 -4.8(11) . . . . ?
C77 C76 C84 C83 -0.6(10) . . . . ?
C77 C78 C79 C80 3.8(19) . . . . ?
C77 C82 C83 C84 4.4(11) . . . . ?
C77 C82 C83 C85 -174.7(9) . . . . ?
C78 C77 C82 C81 -2.2(16) . . . . ?
C78 C77 C82 C83 178.0(9) . . . . ?
C78 C79 C80 C81 -3.0(19) . . . . ?
C79 C80 C81 C82 -0.4(18) . . . . ?
C80 C81 C82 C77 3.1(18) . . . . ?
C80 C81 C82 C83 -177.3(11) . . . . ?
C81 C82 C83 C84 -175.3(11) . . . . ?
C81 C82 C83 C85 5.6(18) . . . . ?
C82 C77 C78 C79 -1.1(16) . . . . ?
C82 C83 C84 C76 -2.2(10) . . . . ?
C82 C83 C85 C86 33.7(15) . . . . ?
C82 C83 C85 C90 -147.0(10) . . . . ?
C83 C85 C86 C87 179.7(10) . . . . ?
C83 C85 C90 C89 -179.9(10) . . . . ?
C84 C76 C77 C78 179.9(11) . . . . ?
C84 C76 C77 C82 3.3(10) . . . . ?
C84 C83 C85 C86 -145.2(10) . . . . ?
C84 C83 C85 C90 34.1(15) . . . . ?
Cl3 Ru2 C76 C77 -174.7(9) . . . . ?
Cl3 Ru2 C76 C84 7.6(7) . . . . ?
Cl4 Ru2 C76 C77 3.8(10) . . . . ?
Cl4 Ru2 C76 C84 -173.9(7) . . . . ?
O2 C68 C69 C70 0.1(13) . . . . ?
N3 C56 C57 N4 8.1(13) . . . . ?
N3 C58 C59 C60 177.9(9) . . . . ?
N3 C58 C59 C65 -3.1(14) . . . . ?
N3 C58 C63 C62 -178.9(9) . . . . ?
N3 C58 C63 C64 3.1(14) . . . . ?
N4 C67 C68 O2 136.8(9) . . . . ?
N4 C67 C68 C69 -49.6(17) . . . . ?
C55 Ru2 C76 C77 -87.7(10) . . . . ?
C55 Ru2 C76 C84 94.6(8) . . . . ?
C55 N3 C56 C57 -7.5(13) . . . . ?
C55 N3 C58 C59 91.6(13) . . . . ?
C55 N3 C58 C63 -90.6(14) . . . . ?
C55 N4 C57 C56 -6.8(13) . . . . ?
C55 N4 C67 C68 127.5(11) . . . . ?
C56 N3 C55 Ru2 -171.6(9) . . . . ?
C56 N3 C55 N4 3.3(13) . . . . ?
C56 N3 C58 C59 -90.2(12) . . . . ?
C56 N3 C58 C63 87.6(12) . . . . ?
C57 N4 C55 Ru2 178.1(8) . . . . ?
C57 N4 C55 N3 2.4(13) . . . . ?
C57 N4 C67 C68 -72.2(13) . . . . ?
C58 N3 C55 Ru2 6.7(18) . . . . ?
C58 N3 C55 N4 -178.4(10) . . . . ?
C58 N3 C56 C57 174.0(10) . . . . ?
C58 C59 C60 C61 1.6(16) . . . . ?
C59 C58 C63 C62 -1.2(14) . . . . ?
C59 C58 C63 C64 -179.1(9) . . . . ?
C59 C60 C61 C62 -2.0(16) . . . . ?
C59 C60 C61 C66 176.5(10) . . . . ?
C60 C61 C62 C63 0.8(15) . . . . ?
C61 C62 C63 C58 0.7(14) . . . . ?
C61 C62 C63 C64 178.6(10) . . . . ?
C63 C58 C59 C60 0.1(14) . . . . ?
C63 C58 C59 C65 179.0(9) . . . . ?
C65 C59 C60 C61 -177.4(10) . . . . ?
C66 C61 C62 C63 -177.7(10) . . . . ?
C67 N4 C55 Ru2 -20.1(14) . . . . ?
C67 N4 C55 N3 164.2(10) . . . . ?
C67 N4 C57 C56 -169.6(10) . . . . ?
C67 C68 C69 C70 -173.6(12) . . . . ?
C68 O2 C75 C70 0.9(13) . . . . ?
C68 O2 C75 C74 178.7(14) . . . . ?
C68 C69 C70 C71 -179.8(14) . . . . ?
C68 C69 C70 C75 0.4(13) . . . . ?
C69 C70 C71 C72 178.5(15) . . . . ?
C69 C70 C75 O2 -0.8(14) . . . . ?
C69 C70 C75 C74 -178.5(15) . . . . ?
C70 C71 C72 C73 1(2) . . . . ?
C71 C70 C75 O2 179.4(10) . . . . ?
C71 C70 C75 C74 2(2) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C73 C74 C75 O2 -177.7(15) . . . . ?
C73 C74 C75 C70 0(3) . . . . ?
C75 O2 C68 C67 174.4(10) . . . . ?
C75 O2 C68 C69 -0.6(13) . . . . ?
C75 C70 C71 C72 -1.8(19) . . . . ?
C85 C83 C84 C76 176.9(9) . . . . ?
C85 C86 C87 C88 -0.3(17) . . . . ?
C86 C85 C90 C89 -0.6(15) . . . . ?
C86 C87 C88 C89 0.4(18) . . . . ?
C87 C88 C89 C90 -0.6(18) . . . . ?
C88 C89 C90 C85 0.7(16) . . . . ?
C90 C85 C86 C87 0.4(16) . . . . ?
C91 P2 C97 C98 -55.2(9) . . . . ?
C91 P2 C97 C102 177.0(7) . . . . ?
C91 P2 C103 C104 -65.9(12) . . . . ?
C91 P2 C103 C108 64.2(10) . . . . ?
C91 C92 C93 C94 -57.1(15) . . . . ?
C92 C91 C96 C95 -59(2) . . . . ?
C92 C93 C94 C95 54(2) . . . . ?
C93 C94 C95 C96 -53(2) . . . . ?
C94 C95 C96 C91 55(2) . . . . ?
C96 C91 C92 C93 58.2(13) . . . . ?
C97 P2 C91 C92 -177.8(8) . . . . ?
C97 P2 C91 C96 -46.9(12) . . . . ?
C97 P2 C103 C104 44.0(12) . . . . ?
C97 P2 C103 C108 174.1(9) . . . . ?
C97 C98 C99 C100 55.8(13) . . . . ?
C98 C97 C102 C101 55.1(12) . . . . ?
C98 C99 C100 C101 -56.0(14) . . . . ?
C99 C100 C101 C102 55.2(13) . . . . ?
C100 C101 C102 C97 -54.7(12) . . . . ?
C102 C97 C98 C99 -55.1(12) . . . . ?
C103 P2 C91 C92 -68.8(9) . . . . ?
C103 P2 C91 C96 62.2(12) . . . . ?
C103 P2 C97 C98 -170.6(8) . . . . ?
C103 P2 C97 C102 61.5(8) . . . . ?
C103 C104 C105 C106 -56.6(19) . . . . ?
C104 C103 C108 C107 -59.1(15) . . . . ?
C104 C105 C106 C107 56.0(19) . . . . ?
C105 C106 C107 C108 -57.0(18) . . . . ?
C106 C107 C108 C103 59.5(16) . . . . ?
C108 C103 C104 C105 57.5(17) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 -9 -1 0.0672 -3.0016 -9.0013 -1.0044 0.6480 -0.7789 -0.2142
-18 2 -3 0.0199 -18.0076 1.9978 -3.0008 0.7658 0.6439 0.2027
3 9 0 0.0779 3.0006 9.0011 0.0043 -0.6177 0.7773 0.2741
-6 -2 15 0.0559 -5.9866 -1.9978 14.9998 -0.0847 -0.0132 -0.9704
7 2 -15 0.0476 6.9868 1.9979 -14.9997 0.0412 -0.0123 0.9724
-7 0 16 0.0462 -6.9859 0.0025 16.0007 -0.1797 0.2036 -0.9727
-21 1 5 0.0244 -21.0004 0.9990 4.9991 0.7083 0.6381 -0.3124
19 -2 0 0.0082 19.0049 -1.9983 0.0007 -0.7185 -0.6741 -0.0210
7 0 -16 0.0322 6.9859 -0.0025 -16.0007 0.1797 -0.2036 0.9727

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.509(16)
2 0.491(16)

# start Validation Reply Form
_vrf_PLAT602_5d                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Investigated compound was crystallized from dichloromethane and molecules of this solvent could get stuck inside the voids but they are labile and/or significantly disordered. 
As a result their positions are hard to determine.
;
_vrf_PLAT987_5d                  
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: Structure was refined as an inversion twin.
;
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1453870'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H32 Cl2 N2 O Ru S'
_chemical_formula_sum            'C27 H32 Cl2 N2 O Ru S'
_chemical_formula_weight         604.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 Cl2 N2 O1 S1 C27 H32'
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.0000 '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                   10.5766(2)
_cell_length_b                   15.0612(3)
_cell_length_c                   34.1951(6)
_cell_angle_alpha                85.6667(14)
_cell_angle_beta                 88.7614(16)
_cell_angle_gamma                89.6770(17)
_cell_volume                     5430.27(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34203
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.0400
_cell_measurement_theta_min      2.0030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.1134
_exptl_crystal_size_mid          0.0855
_exptl_crystal_size_min          0.0733
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            146961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.669
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 16.0026
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391  178.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391  -57.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391   57.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391  -57.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   91.00  122.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1675  125.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   96.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1675  -99.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   93.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1675  -99.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega -116.00  -90.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456 -125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega -116.00  -90.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456 -125.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega -122.00  -91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456 -125.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega  -66.00  -13.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456  125.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega -117.00  -91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456 -125.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega  -43.00  -12.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456  125.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega -129.00   53.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456    0.0000    0.0000 182

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391  178.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 16 omega  -78.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391  -57.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
 17 omega  -46.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.0391   77.0000  -30.0000 134

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00  117.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1675   57.0000 -180.0000 120

#__ type_ start__ end____ width___ exp.time_
 19 omega   -3.00  117.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1675   57.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
 20 omega -130.00  -79.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456  -99.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega -128.00    6.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456  -77.0000    0.0000 134

#__ type_ start__ end____ width___ exp.time_
 22 omega -128.00  -11.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456  -77.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
 23 omega -128.00    6.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.2456  -77.0000  -90.0000 134
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0467611000
_diffrn_orient_matrix_UB_12      -0.0337216000
_diffrn_orient_matrix_UB_13      0.0011040000
_diffrn_orient_matrix_UB_21      0.0401524000
_diffrn_orient_matrix_UB_22      -0.0281726000
_diffrn_orient_matrix_UB_23      0.0118153000
_diffrn_orient_matrix_UB_31      -0.0264727000
_diffrn_orient_matrix_UB_32      0.0173157000
_diffrn_orient_matrix_UB_33      0.0170912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26876
_reflns_number_total             38148
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.93
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         1.342
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         38148
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.081
_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)+(0.0221P)²+21.7261P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1325
_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. Restrained planarity
 S1A, C21, C22A, C24A, C23A
 with sigma of 0.1
 S1B, C21, C22B, C24B, C23B
 with sigma of 0.1
3. Rigid bond restraints
 C21, C22A, C24A, C23A, C22B, C24B, C23B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C21 \\sim C22A \\sim C24A \\sim C23A \\sim C22B \\sim C24B \\sim C23B: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C21) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C22B)
\\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(C23B) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
5. Same fragment restrains
{C20, C21, S1B, C22B, C24B, C23B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C20, C21, S1A, C22A, C24A, C23A}
6. Others
 Sof(S1B)=Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=1-FVAR(1)
 Sof(S1A)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C47(H47), C77(H77), C107(H107)
7.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C2(H2A,H2B), C3(H3A,H3B), C32(H32A,H32B), C33(H33A,H33B),
 C50(H50A,H50B), C63(H63A,H63B), C62(H62A,H62B), C80(H80A,H80B), C92(H92A,H92B),
  C93(H93A,H93B), C110(H11A,H11B)
7.c Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C24A(H24A), C23A(H23A), C22B(H22B), C24B(H24B), C23B(H23B),
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C6(H6), C8(H8), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45), C36(H36), C38(H38), C52(H52), C53(H53),
  C54(H54), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C66(H66),
 C68(H68), C82(H82), C83(H83), C84(H84), C100(H100), C102(H102), C103(H103),
 C104(H104), C105(H105), C96(H96), C98(H98), C112(H112), C113(H113), C114(H114)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C9A(H9AA,H9AB,H9AC), C5A(H5AA,H5AB,
 H5AC), C7A(H7AA,H7AB,H7AC), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C39A(H39A,H39B,H39C), C35A(H35A,H35B,H35C), C37A(H37A,H37B,H37C), C79(H79A,
 H79B,H79C), C78(H78A,H78B,H78C), C69A(H69A,H69B,H69C), C65A(H65A,H65B,H65C),
 C67A(H67A,H67B,H67C), C108(H10A,H10B,H10C), C109(H10D,H10E,H10F), C99A(H99A,
 H99B,H99C), C95A(H95A,H95B,H95C), C97A(H97A,H97B,H97C)
;
_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 0.05638(3) 0.55272(2) 0.10847(2) 0.01280(6) Uani 1 1 d . . . . .
C20 C 0.1106(4) 0.6878(3) 0.03714(12) 0.0213(8) Uani 1 1 d D . . . .
H20A H 0.0576 0.6342 0.0428 0.026 Uiso 1 1 calc R . . . .
H20B H 0.1876 0.6693 0.0228 0.026 Uiso 1 1 calc R . . . .
C21 C 0.0390(4) 0.7532(3) 0.01061(11) 0.0186(8) Uani 1 1 d D U . . .
S1A S 0.1133(13) 0.8305(10) -0.0168(5) 0.062(5) Uani 0.233(6) 1 d D . P A 1
C22A C -0.0914(19) 0.756(2) 0.0063(8) 0.043(9) Uani 0.233(6) 1 d D U P A 1
H22A H -0.1488 0.7161 0.0202 0.051 Uiso 0.233(6) 1 calc R . P A 1
C24A C -0.026(2) 0.8722(18) -0.0355(8) 0.022(6) Uiso 0.233(6) 1 d D U P A 1
H24A H -0.0301 0.9226 -0.0540 0.027 Uiso 0.233(6) 1 calc R . P A 1
C23A C -0.129(2) 0.828(3) -0.0220(12) 0.022(6) Uani 0.233(6) 1 d D U P A 1
H23A H -0.2133 0.8409 -0.0296 0.027 Uiso 0.233(6) 1 calc R . P A 1
S1B S -0.12055(19) 0.75302(16) 0.00987(7) 0.0231(5) Uani 0.767(6) 1 d D . P A 2
C22B C 0.0910(12) 0.8119(8) -0.0187(4) 0.029(2) Uani 0.767(6) 1 d D U P A 2
H22B H 0.1792 0.8205 -0.0231 0.034 Uiso 0.767(6) 1 calc R . P A 2
C24B C -0.1217(10) 0.8331(9) -0.0293(4) 0.025(2) Uani 0.767(6) 1 d D U P A 2
H24B H -0.1971 0.8566 -0.0407 0.030 Uiso 0.767(6) 1 calc R . P A 2
C23B C -0.0063(9) 0.8584(6) -0.0417(2) 0.0292(18) Uani 0.767(6) 1 d D U P A 2
H23B H 0.0103 0.9013 -0.0629 0.035 Uiso 0.767(6) 1 calc R . P A 2
O1 O -0.0523(3) 0.42574(18) 0.10612(8) 0.0175(6) Uani 1 1 d . . . . .
Cl1 Cl 0.21514(9) 0.48883(6) 0.07105(3) 0.01840(18) Uani 1 1 d . . . . .
Cl2 Cl -0.13397(10) 0.62871(7) 0.11706(3) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.2309(3) 0.6992(2) 0.13256(9) 0.0153(6) Uani 1 1 d . . . . .
N2 N 0.1487(3) 0.7199(2) 0.07453(9) 0.0157(6) Uani 1 1 d . . . . .
C10 C 0.0864(4) 0.5006(2) 0.15738(11) 0.0152(7) Uani 1 1 d . . . . .
H10 H 0.1283 0.5322 0.1763 0.018 Uiso 1 1 calc R . . . .
C11 C 0.0442(3) 0.4096(2) 0.16657(11) 0.0134(7) Uani 1 1 d . . . . .
C12 C 0.0725(4) 0.3604(3) 0.20151(11) 0.0160(7) Uani 1 1 d . . . . .
H12 H 0.1221 0.3860 0.2205 0.019 Uiso 1 1 calc R . . . .
C13 C 0.0281(4) 0.2735(3) 0.20855(12) 0.0198(8) Uani 1 1 d . . . . .
H13 H 0.0476 0.2399 0.2323 0.024 Uiso 1 1 calc R . . . .
C14 C -0.0444(4) 0.2362(3) 0.18082(12) 0.0193(8) Uani 1 1 d . . . . .
H14 H -0.0740 0.1769 0.1858 0.023 Uiso 1 1 calc R . . . .
C15 C -0.0750(4) 0.2839(3) 0.14573(12) 0.0178(8) Uani 1 1 d . . . . .
H15 H -0.1251 0.2582 0.1269 0.021 Uiso 1 1 calc R . . . .
C16 C -0.0301(4) 0.3699(3) 0.13924(11) 0.0148(7) Uani 1 1 d . . . . .
C17 C -0.1482(4) 0.4021(3) 0.07831(11) 0.0181(8) Uani 1 1 d . . . . .
H17 H -0.1348 0.3390 0.0718 0.022 Uiso 1 1 calc R . . . .
C18 C -0.2785(4) 0.4115(3) 0.09673(13) 0.0237(9) Uani 1 1 d . . . . .
H18A H -0.2872 0.3695 0.1199 0.036 Uiso 1 1 calc GR . . . .
H18B H -0.3428 0.3987 0.0777 0.036 Uiso 1 1 calc GR . . . .
H18C H -0.2901 0.4724 0.1045 0.036 Uiso 1 1 calc GR . . . .
C19 C -0.1260(4) 0.4638(3) 0.04157(12) 0.0250(9) Uani 1 1 d . . . . .
H19A H -0.1450 0.5253 0.0474 0.037 Uiso 1 1 calc GR . . . .
H19B H -0.1813 0.4466 0.0208 0.037 Uiso 1 1 calc GR . . . .
H19C H -0.0375 0.4594 0.0328 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.1529(4) 0.6635(2) 0.10735(11) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.2431(4) 0.7909(3) 0.07402(12) 0.0197(8) Uani 1 1 d . . . . .
H2A H 0.2053 0.8497 0.0663 0.024 Uiso 1 1 calc R . . . .
H2B H 0.3148 0.7797 0.0559 0.024 Uiso 1 1 calc R . . . .
C3 C 0.2848(4) 0.7854(3) 0.11665(12) 0.0212(8) Uani 1 1 d . . . . .
H3A H 0.3782 0.7852 0.1183 0.025 Uiso 1 1 calc R . . . .
H3B H 0.2499 0.8354 0.1307 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2484(4) 0.6674(3) 0.17287(11) 0.0156(7) Uani 1 1 d . . . . .
C5 C 0.3442(4) 0.6059(3) 0.18196(11) 0.0184(8) Uani 1 1 d . . . . .
C6 C 0.3588(4) 0.5745(3) 0.22113(12) 0.0197(8) Uani 1 1 d . . . . .
H6 H 0.4241 0.5329 0.2278 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2789(4) 0.6034(3) 0.25067(11) 0.0186(8) Uani 1 1 d . . . . .
C8 C 0.1835(4) 0.6652(3) 0.24058(12) 0.0192(8) Uani 1 1 d . . . . .
H8 H 0.1290 0.6852 0.2606 0.023 Uiso 1 1 calc R . . . .
C9 C 0.1666(4) 0.6981(3) 0.20169(12) 0.0193(8) Uani 1 1 d . . . . .
C9A C 0.0604(4) 0.7622(3) 0.19132(13) 0.0262(9) Uani 1 1 d . . . . .
H9AA H 0.0038 0.7357 0.1731 0.039 Uiso 1 1 calc GR . . . .
H9AB H 0.0954 0.8177 0.1789 0.039 Uiso 1 1 calc GR . . . .
H9AC H 0.0130 0.7748 0.2152 0.039 Uiso 1 1 calc GR . . . .
C5A C 0.4282(4) 0.5710(3) 0.15016(13) 0.0248(9) Uani 1 1 d . . . . .
H5AA H 0.3767 0.5384 0.1326 0.037 Uiso 1 1 calc GR . . . .
H5AB H 0.4923 0.5310 0.1621 0.037 Uiso 1 1 calc GR . . . .
H5AC H 0.4699 0.6210 0.1352 0.037 Uiso 1 1 calc GR . . . .
C7A C 0.2960(4) 0.5700(3) 0.29303(12) 0.0224(9) Uani 1 1 d . . . . .
H7AA H 0.2318 0.5971 0.3095 0.034 Uiso 1 1 calc GR . . . .
H7AB H 0.3804 0.5861 0.3014 0.034 Uiso 1 1 calc GR . . . .
H7AC H 0.2869 0.5051 0.2957 0.034 Uiso 1 1 calc GR . . . .
Ru2 Ru 0.08825(3) 0.46143(2) 0.61188(2) 0.00979(6) Uani 1 1 d . . . . .
S2 S 0.42129(10) 0.40529(7) 0.51202(3) 0.0209(2) Uani 1 1 d . . . . .
O2 O -0.0951(2) 0.53823(17) 0.59992(7) 0.0130(5) Uani 1 1 d . . . . .
Cl4 Cl 0.19425(9) 0.56467(6) 0.56861(3) 0.01430(16) Uani 1 1 d . . . . .
Cl3 Cl -0.02505(9) 0.32981(6) 0.62771(3) 0.01590(17) Uani 1 1 d . . . . .
N3 N 0.3252(3) 0.3840(2) 0.65144(9) 0.0126(6) Uani 1 1 d . . . . .
N4 N 0.2937(3) 0.3442(2) 0.59281(9) 0.0135(6) Uani 1 1 d . . . . .
C40 C 0.0691(3) 0.5190(2) 0.65689(10) 0.0106(6) Uani 1 1 d . . . . .
H40 H 0.1299 0.5112 0.6769 0.013 Uiso 1 1 calc R . . . .
C41 C -0.0402(3) 0.5770(2) 0.66174(10) 0.0117(6) Uani 1 1 d . . . . .
C42 C -0.0629(3) 0.6222(2) 0.69533(11) 0.0133(7) Uani 1 1 d . . . . .
H42 H -0.0053 0.6160 0.7163 0.016 Uiso 1 1 calc R . . . .
C43 C -0.1691(4) 0.6762(2) 0.69842(11) 0.0151(7) Uani 1 1 d . . . . .
H43 H -0.1849 0.7060 0.7216 0.018 Uiso 1 1 calc R . . . .
C44 C -0.2521(4) 0.6865(3) 0.66735(11) 0.0167(7) Uani 1 1 d . . . . .
H44 H -0.3237 0.7245 0.6693 0.020 Uiso 1 1 calc R . . . .
C45 C -0.2322(4) 0.6423(2) 0.63343(11) 0.0154(7) Uani 1 1 d . . . . .
H45 H -0.2893 0.6498 0.6124 0.018 Uiso 1 1 calc R . . . .
C46 C -0.1270(4) 0.5870(2) 0.63103(10) 0.0130(7) Uani 1 1 d . . . . .
C47 C -0.1889(4) 0.5259(3) 0.56959(11) 0.0159(7) Uani 1 1 d . . . . .
H47 H -0.2294 0.5846 0.5618 0.019 Uiso 1 1 calc R . . . .
C48 C -0.2890(4) 0.4617(3) 0.58560(12) 0.0209(8) Uani 1 1 d . . . . .
H48A H -0.2499 0.4038 0.5930 0.031 Uiso 1 1 calc GR . . . .
H48B H -0.3521 0.4546 0.5655 0.031 Uiso 1 1 calc GR . . . .
H48C H -0.3302 0.4847 0.6087 0.031 Uiso 1 1 calc GR . . . .
C49 C -0.1146(4) 0.4946(3) 0.53501(12) 0.0217(8) Uani 1 1 d . . . . .
H49A H -0.0474 0.5373 0.5274 0.033 Uiso 1 1 calc GR . . . .
H49B H -0.1711 0.4898 0.5129 0.033 Uiso 1 1 calc GR . . . .
H49C H -0.0770 0.4362 0.5423 0.033 Uiso 1 1 calc GR . . . .
C31 C 0.2466(3) 0.3943(2) 0.62085(10) 0.0118(6) Uani 1 1 d . . . . .
C32 C 0.3927(4) 0.2826(3) 0.60746(11) 0.0153(7) Uani 1 1 d . . . . .
H32A H 0.4624 0.2781 0.5879 0.018 Uiso 1 1 calc R . . . .
H32B H 0.3584 0.2225 0.6148 0.018 Uiso 1 1 calc R . . . .
C33 C 0.4357(4) 0.3276(3) 0.64316(11) 0.0167(7) Uani 1 1 d . . . . .
H33A H 0.4525 0.2836 0.6654 0.020 Uiso 1 1 calc R . . . .
H33B H 0.5124 0.3639 0.6371 0.020 Uiso 1 1 calc R . . . .
C34 C 0.3158(3) 0.4279(2) 0.68726(10) 0.0120(6) Uani 1 1 d . . . . .
C35 C 0.2516(4) 0.3842(2) 0.71939(11) 0.0143(7) Uani 1 1 d . . . . .
C36 C 0.2359(4) 0.4287(3) 0.75344(11) 0.0164(7) Uani 1 1 d . . . . .
H36 H 0.1897 0.4008 0.7751 0.020 Uiso 1 1 calc R . . . .
C37 C 0.2864(4) 0.5131(3) 0.75650(11) 0.0153(7) Uani 1 1 d . . . . .
C38 C 0.3524(3) 0.5541(2) 0.72415(11) 0.0140(7) Uani 1 1 d . . . . .
H38 H 0.3883 0.6111 0.7262 0.017 Uiso 1 1 calc R . . . .
C39 C 0.3670(3) 0.5132(2) 0.68882(11) 0.0128(7) Uani 1 1 d . . . . .
C39A C 0.4286(4) 0.5616(3) 0.65354(11) 0.0175(7) Uani 1 1 d . . . . .
H39A H 0.4474 0.6228 0.6593 0.026 Uiso 1 1 calc GR . . . .
H39B H 0.3714 0.5625 0.6314 0.026 Uiso 1 1 calc GR . . . .
H39C H 0.5074 0.5311 0.6469 0.026 Uiso 1 1 calc GR . . . .
C35A C 0.1974(4) 0.2923(3) 0.71675(12) 0.0207(8) Uani 1 1 d . . . . .
H35A H 0.1250 0.2960 0.6993 0.031 Uiso 1 1 calc GR . . . .
H35B H 0.1698 0.2681 0.7429 0.031 Uiso 1 1 calc GR . . . .
H35C H 0.2623 0.2533 0.7063 0.031 Uiso 1 1 calc GR . . . .
C37A C 0.2699(4) 0.5595(3) 0.79387(12) 0.0220(8) Uani 1 1 d . . . . .
H37A H 0.3525 0.5792 0.8023 0.033 Uiso 1 1 calc GR . . . .
H37B H 0.2323 0.5183 0.8144 0.033 Uiso 1 1 calc GR . . . .
H37C H 0.2142 0.6113 0.7892 0.033 Uiso 1 1 calc GR . . . .
C50 C 0.2243(4) 0.3247(3) 0.55792(11) 0.0151(7) Uani 1 1 d . . . . .
H50A H 0.1583 0.3707 0.5527 0.018 Uiso 1 1 calc R . . . .
H50B H 0.1819 0.2663 0.5627 0.018 Uiso 1 1 calc R . . . .
C51 C 0.3118(3) 0.3228(2) 0.52253(11) 0.0133(7) Uani 1 1 d . . . . .
C52 C 0.3140(4) 0.2597(3) 0.49464(11) 0.0165(7) Uani 1 1 d . . . . .
H52 H 0.2597 0.2097 0.4950 0.020 Uiso 1 1 calc R . . . .
C53 C 0.4107(4) 0.2817(3) 0.46527(12) 0.0207(8) Uani 1 1 d . . . . .
H53 H 0.4278 0.2465 0.4438 0.025 Uiso 1 1 calc R . . . .
C54 C 0.4750(4) 0.3569(3) 0.47098(12) 0.0196(8) Uani 1 1 d . . . . .
H54 H 0.5419 0.3800 0.4543 0.024 Uiso 1 1 calc R . . . .
Ru3 Ru 0.39419(3) 0.96136(2) 0.61161(2) 0.00978(6) Uani 1 1 d . . . . .
S3 S 0.07727(10) 0.90500(7) 0.51070(3) 0.0220(2) Uani 1 1 d . . . . .
O3 O 0.5781(2) 1.03806(18) 0.60052(7) 0.0135(5) Uani 1 1 d . . . . .
Cl5 Cl 0.29516(9) 1.06600(6) 0.56857(3) 0.01460(16) Uani 1 1 d . . . . .
Cl6 Cl 0.50580(9) 0.82893(6) 0.62666(3) 0.01611(17) Uani 1 1 d . . . . .
N6 N 0.1935(3) 0.8444(2) 0.59137(9) 0.0133(6) Uani 1 1 d . . . . .
N5 N 0.1521(3) 0.8836(2) 0.65021(9) 0.0123(6) Uani 1 1 d . . . . .
C70 C 0.4060(3) 1.0161(2) 0.65722(10) 0.0124(7) Uani 1 1 d . . . . .
H70 H 0.3429 1.0069 0.6773 0.015 Uiso 1 1 calc R . . . .
C71 C 0.5136(3) 1.0742(2) 0.66261(10) 0.0119(6) Uani 1 1 d . . . . .
C72 C 0.5307(4) 1.1185(2) 0.69677(11) 0.0136(7) Uani 1 1 d . . . . .
H72 H 0.4708 1.1110 0.7178 0.016 Uiso 1 1 calc R . . . .
C73 C 0.6345(4) 1.1731(2) 0.69995(11) 0.0148(7) Uani 1 1 d . . . . .
H73 H 0.6463 1.2023 0.7233 0.018 Uiso 1 1 calc R . . . .
C74 C 0.7216(4) 1.1850(2) 0.66880(11) 0.0166(7) Uani 1 1 d . . . . .
H74 H 0.7917 1.2234 0.6709 0.020 Uiso 1 1 calc R . . . .
C75 C 0.7075(4) 1.1414(3) 0.63467(11) 0.0158(7) Uani 1 1 d . . . . .
H75 H 0.7671 1.1499 0.6136 0.019 Uiso 1 1 calc R . . . .
C76 C 0.6051(3) 1.0853(2) 0.63204(10) 0.0119(7) Uani 1 1 d . . . . .
C77 C 0.6774(4) 1.0270(3) 0.57014(11) 0.0154(7) Uani 1 1 d . . . . .
H77 H 0.7179 1.0859 0.5627 0.018 Uiso 1 1 calc R . . . .
C79 C 0.6103(4) 0.9960(3) 0.53535(11) 0.0201(8) Uani 1 1 d . . . . .
H79A H 0.5708 0.9382 0.5426 0.030 Uiso 1 1 calc GR . . . .
H79B H 0.6713 0.9901 0.5137 0.030 Uiso 1 1 calc GR . . . .
H79C H 0.5451 1.0396 0.5271 0.030 Uiso 1 1 calc GR . . . .
C78 C 0.7768(4) 0.9617(3) 0.58617(13) 0.0232(9) Uani 1 1 d . . . . .
H78A H 0.8110 0.9827 0.6102 0.035 Uiso 1 1 calc GR . . . .
H78B H 0.8452 0.9573 0.5666 0.035 Uiso 1 1 calc GR . . . .
H78C H 0.7382 0.9031 0.5920 0.035 Uiso 1 1 calc GR . . . .
C61 C 0.2351(4) 0.8941(2) 0.61989(10) 0.0135(7) Uani 1 1 d . . . . .
C63 C 0.0435(4) 0.8274(2) 0.64134(11) 0.0156(7) Uani 1 1 d . . . . .
H63A H -0.0326 0.8640 0.6352 0.019 Uiso 1 1 calc R . . . .
H63B H 0.0234 0.7832 0.6635 0.019 Uiso 1 1 calc R . . . .
C62 C 0.0921(4) 0.7826(3) 0.60557(11) 0.0173(7) Uani 1 1 d . . . . .
H62A H 0.1257 0.7222 0.6128 0.021 Uiso 1 1 calc R . . . .
H62B H 0.0256 0.7788 0.5858 0.021 Uiso 1 1 calc R . . . .
C64 C 0.1543(3) 0.9264(2) 0.68616(10) 0.0114(6) Uani 1 1 d . . . . .
C65 C 0.1045(3) 1.0131(2) 0.68774(11) 0.0124(7) Uani 1 1 d . . . . .
C66 C 0.1100(4) 1.0523(3) 0.72305(11) 0.0151(7) Uani 1 1 d . . . . .
H66 H 0.0743 1.1099 0.7249 0.018 Uiso 1 1 calc R . . . .
C67 C 0.1665(4) 1.0096(3) 0.75599(11) 0.0159(7) Uani 1 1 d . . . . .
C68 C 0.2156(4) 0.9239(3) 0.75318(11) 0.0160(7) Uani 1 1 d . . . . .
H68 H 0.2543 0.8943 0.7754 0.019 Uiso 1 1 calc R . . . .
C69 C 0.2093(4) 0.8809(2) 0.71867(11) 0.0144(7) Uani 1 1 d . . . . .
C69A C 0.2638(4) 0.7887(3) 0.71612(12) 0.0207(8) Uani 1 1 d . . . . .
H69A H 0.3343 0.7910 0.6970 0.031 Uiso 1 1 calc GR . . . .
H69B H 0.1982 0.7489 0.7078 0.031 Uiso 1 1 calc GR . . . .
H69C H 0.2941 0.7663 0.7419 0.031 Uiso 1 1 calc GR . . . .
C65A C 0.0507(4) 1.0634(3) 0.65189(11) 0.0174(7) Uani 1 1 d . . . . .
H65A H -0.0247 1.0326 0.6437 0.026 Uiso 1 1 calc GR . . . .
H65B H 0.1142 1.0662 0.6305 0.026 Uiso 1 1 calc GR . . . .
H65C H 0.0277 1.1239 0.6582 0.026 Uiso 1 1 calc GR . . . .
C67A C 0.1748(4) 1.0542(3) 0.79378(12) 0.0211(8) Uani 1 1 d . . . . .
H67A H 0.0893 1.0672 0.8035 0.032 Uiso 1 1 calc GR . . . .
H67B H 0.2221 1.1099 0.7891 0.032 Uiso 1 1 calc GR . . . .
H67C H 0.2182 1.0146 0.8133 0.032 Uiso 1 1 calc GR . . . .
C80 C 0.2690(4) 0.8249(3) 0.55668(11) 0.0148(7) Uani 1 1 d . . . . .
H80A H 0.3115 0.7664 0.5616 0.018 Uiso 1 1 calc R . . . .
H80B H 0.3353 0.8708 0.5517 0.018 Uiso 1 1 calc R . . . .
C81 C 0.1874(4) 0.8231(2) 0.52111(11) 0.0140(7) Uani 1 1 d . . . . .
C82 C 0.1912(4) 0.7587(2) 0.49295(11) 0.0160(7) Uani 1 1 d . . . . .
H82 H 0.2464 0.7087 0.4932 0.019 Uiso 1 1 calc R . . . .
C83 C 0.0974(4) 0.7816(3) 0.46397(12) 0.0205(8) Uani 1 1 d . . . . .
H83 H 0.0834 0.7466 0.4425 0.025 Uiso 1 1 calc R . . . .
C84 C 0.0305(4) 0.8570(3) 0.46967(12) 0.0216(8) Uani 1 1 d . . . . .
H84 H -0.0343 0.8802 0.4529 0.026 Uiso 1 1 calc R . . . .
Ru4 Ru 0.47167(3) 0.94616(2) 0.89175(2) 0.01232(6) Uani 1 1 d . . . . .
S4 S 0.45093(12) 0.62370(8) 1.00014(3) 0.0278(2) Uani 1 1 d . . . . .
O4 O 0.3500(3) 1.07027(17) 0.89184(8) 0.0162(5) Uani 1 1 d . . . . .
Cl7 Cl 0.60334(9) 1.00727(6) 0.93660(3) 0.01941(19) Uani 1 1 d . . . . .
Cl8 Cl 0.29375(9) 0.86731(6) 0.87450(3) 0.01981(19) Uani 1 1 d . . . . .
N301 N 0.6619(3) 0.8055(2) 0.86782(9) 0.0158(6) Uani 1 1 d . . . . .
N302 N 0.5750(3) 0.7825(2) 0.92595(10) 0.0165(6) Uani 1 1 d . . . . .
C100 C 0.5215(4) 1.0039(2) 0.84499(11) 0.0150(7) Uani 1 1 d . . . . .
H100 H 0.5783 0.9763 0.8277 0.018 Uiso 1 1 calc R . . . .
C101 C 0.4731(4) 1.0921(2) 0.83493(11) 0.0139(7) Uani 1 1 d . . . . .
C102 C 0.5130(4) 1.1443(3) 0.80117(12) 0.0193(8) Uani 1 1 d . . . . .
H102 H 0.5740 1.1214 0.7838 0.023 Uiso 1 1 calc R . . . .
C103 C 0.4641(4) 1.2289(3) 0.79308(12) 0.0217(8) Uani 1 1 d . . . . .
H103 H 0.4909 1.2640 0.7702 0.026 Uiso 1 1 calc R . . . .
C104 C 0.3749(4) 1.2624(3) 0.81897(12) 0.0224(9) Uani 1 1 d . . . . .
H104 H 0.3427 1.3210 0.8136 0.027 Uiso 1 1 calc R . . . .
C105 C 0.3321(4) 1.2120(3) 0.85243(12) 0.0182(8) Uani 1 1 d . . . . .
H105 H 0.2703 1.2350 0.8696 0.022 Uiso 1 1 calc R . . . .
C106 C 0.3822(4) 1.1271(2) 0.86003(11) 0.0155(7) Uani 1 1 d . . . . .
C107 C 0.2451(4) 1.0920(3) 0.91855(11) 0.0179(8) Uani 1 1 d . . . . .
H107 H 0.2553 1.1542 0.9263 0.021 Uiso 1 1 calc R . . . .
C108 C 0.1189(4) 1.0839(3) 0.89861(13) 0.0246(9) Uani 1 1 d . . . . .
H10A H 0.1173 1.1247 0.8749 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.0502 1.0993 0.9166 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.1080 1.0227 0.8915 0.037 Uiso 1 1 calc GR . . . .
C109 C 0.2577(4) 1.0268(3) 0.95456(12) 0.0217(8) Uani 1 1 d . . . . .
H10D H 0.2497 0.9658 0.9469 0.033 Uiso 1 1 calc GR . . . .
H10E H 0.1909 1.0386 0.9738 0.033 Uiso 1 1 calc GR . . . .
H10F H 0.3405 1.0342 0.9662 0.033 Uiso 1 1 calc GR . . . .
C91 C 0.5782(4) 0.8396(2) 0.89296(11) 0.0151(7) Uani 1 1 d . . . . .
C92 C 0.6399(4) 0.6984(3) 0.92014(12) 0.0198(8) Uani 1 1 d . . . . .
H92A H 0.5796 0.6516 0.9141 0.024 Uiso 1 1 calc R . . . .
H92B H 0.6888 0.6774 0.9435 0.024 Uiso 1 1 calc R . . . .
C93 C 0.7266(4) 0.7247(3) 0.88516(12) 0.0207(8) Uani 1 1 d . . . . .
H93A H 0.8130 0.7383 0.8935 0.025 Uiso 1 1 calc R . . . .
H93B H 0.7313 0.6774 0.8666 0.025 Uiso 1 1 calc R . . . .
C94 C 0.6927(4) 0.8398(2) 0.82837(11) 0.0143(7) Uani 1 1 d . . . . .
C95 C 0.7879(4) 0.9031(3) 0.82143(11) 0.0168(7) Uani 1 1 d . . . . .
C96 C 0.8136(4) 0.9346(3) 0.78247(12) 0.0200(8) Uani 1 1 d . . . . .
H96 H 0.8782 0.9777 0.7771 0.024 Uiso 1 1 calc R . . . .
C97 C 0.7472(4) 0.9046(3) 0.75159(12) 0.0183(8) Uani 1 1 d . . . . .
C98 C 0.6532(4) 0.8406(3) 0.75961(11) 0.0182(8) Uani 1 1 d . . . . .
H98 H 0.6073 0.8196 0.7386 0.022 Uiso 1 1 calc R . . . .
C99 C 0.6255(4) 0.8071(3) 0.79801(11) 0.0171(7) Uani 1 1 d . . . . .
C99A C 0.5229(4) 0.7387(3) 0.80620(13) 0.0238(9) Uani 1 1 d . . . . .
H99A H 0.5575 0.6866 0.8213 0.036 Uiso 1 1 calc GR . . . .
H99B H 0.4908 0.7206 0.7813 0.036 Uiso 1 1 calc GR . . . .
H99C H 0.4538 0.7644 0.8213 0.036 Uiso 1 1 calc GR . . . .
C95A C 0.8582(4) 0.9395(3) 0.85492(12) 0.0228(9) Uani 1 1 d . . . . .
H95A H 0.7978 0.9670 0.8725 0.034 Uiso 1 1 calc GR . . . .
H95B H 0.9195 0.9841 0.8444 0.034 Uiso 1 1 calc GR . . . .
H95C H 0.9028 0.8907 0.8695 0.034 Uiso 1 1 calc GR . . . .
C97A C 0.7784(4) 0.9375(3) 0.70965(12) 0.0242(9) Uani 1 1 d . . . . .
H97A H 0.8626 0.9161 0.7023 0.036 Uiso 1 1 calc GR . . . .
H97B H 0.7773 1.0028 0.7072 0.036 Uiso 1 1 calc GR . . . .
H97C H 0.7156 0.9150 0.6923 0.036 Uiso 1 1 calc GR . . . .
C110 C 0.4687(4) 0.7859(3) 0.95432(11) 0.0180(8) Uani 1 1 d . . . . .
H11A H 0.3919 0.7621 0.9429 0.022 Uiso 1 1 calc R . . . .
H11B H 0.4517 0.8486 0.9597 0.022 Uiso 1 1 calc R . . . .
C111 C 0.4964(4) 0.7329(3) 0.99206(11) 0.0154(7) Uani 1 1 d . . . . .
C112 C 0.5615(4) 0.7619(3) 1.02424(11) 0.0182(8) Uani 1 1 d . . . . .
H112 H 0.5954 0.8197 1.0258 0.022 Uiso 1 1 calc R . . . .
C113 C 0.5687(5) 0.6895(3) 1.05474(13) 0.0283(10) Uani 1 1 d . . . . .
H113 H 0.6092 0.6950 1.0790 0.034 Uiso 1 1 calc R . . . .
C114 C 0.5127(4) 0.6138(3) 1.04549(12) 0.0255(9) Uani 1 1 d . . . . .
H114 H 0.5084 0.5610 1.0625 0.031 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 O1 2.244(3) . ?
Ru1 Cl1 2.3363(10) . ?
Ru1 Cl2 2.3341(10) . ?
Ru1 C10 1.826(4) . ?
Ru1 C1 1.958(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.501(5) . ?
C20 N2 1.466(5) . ?
C21 S1A 1.633(12) . ?
C21 C22A 1.39(2) . ?
C21 S1B 1.688(5) . ?
C21 C22B 1.390(13) . ?
S1A C24A 1.72(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.45(2) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.335(17) . ?
C23A H23A 0.9500 . ?
S1B C24B 1.733(9) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.453(14) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.332(10) . ?
C23B H23B 0.9500 . ?
O1 C16 1.382(4) . ?
O1 C17 1.468(5) . ?
N1 C1 1.348(5) . ?
N1 C3 1.482(5) . ?
N1 C4 1.440(5) . ?
N2 C1 1.357(5) . ?
N2 C2 1.466(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.453(5) . ?
C11 C12 1.395(5) . ?
C11 C16 1.403(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.514(6) . ?
C17 C19 1.520(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.393(6) . ?
C4 C9 1.400(6) . ?
C5 C6 1.398(5) . ?
C5 C5A 1.512(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(6) . ?
C7 C8 1.401(6) . ?
C7 C7A 1.511(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(6) . ?
C9 C9A 1.507(6) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
Ru2 O2 2.281(3) . ?
Ru2 Cl4 2.3375(9) . ?
Ru2 Cl3 2.3442(9) . ?
Ru2 C40 1.830(4) . ?
Ru2 C31 1.969(4) . ?
S2 C51 1.716(4) . ?
S2 C54 1.715(4) . ?
O2 C46 1.373(4) . ?
O2 C47 1.473(4) . ?
N3 C31 1.350(5) . ?
N3 C33 1.476(5) . ?
N3 C34 1.436(5) . ?
N4 C31 1.350(5) . ?
N4 C32 1.466(5) . ?
N4 C50 1.463(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.459(5) . ?
C41 C42 1.395(5) . ?
C41 C46 1.409(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.505(6) . ?
C47 C49 1.510(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.401(5) . ?
C34 C39 1.403(5) . ?
C35 C36 1.393(5) . ?
C35 C35A 1.510(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C37 C38 1.400(5) . ?
C37 C37A 1.509(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(5) . ?
C39 C39A 1.500(5) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.510(5) . ?
C51 C52 1.395(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.440(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.354(6) . ?
C54 H54 0.9500 . ?
Ru3 O3 2.278(3) . ?
Ru3 Cl5 2.3334(9) . ?
Ru3 Cl6 2.3412(9) . ?
Ru3 C70 1.825(4) . ?
Ru3 C61 1.973(4) . ?
S3 C81 1.715(4) . ?
S3 C84 1.710(4) . ?
O3 C76 1.372(4) . ?
O3 C77 1.479(4) . ?
N6 C61 1.355(5) . ?
N6 C62 1.474(5) . ?
N6 C80 1.463(5) . ?
N5 C61 1.344(5) . ?
N5 C63 1.481(5) . ?
N5 C64 1.431(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.463(5) . ?
C71 C72 1.403(5) . ?
C71 C76 1.411(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.395(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(5) . ?
C77 H77 1.0000 . ?
C77 C79 1.503(5) . ?
C77 C78 1.518(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.520(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 C65 1.409(5) . ?
C64 C69 1.397(5) . ?
C65 C66 1.387(5) . ?
C65 C65A 1.512(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.399(5) . ?
C67 C68 1.397(5) . ?
C67 C67A 1.505(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(5) . ?
C69 C69A 1.509(5) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.509(5) . ?
C81 C82 1.418(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.439(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.360(6) . ?
C84 H84 0.9500 . ?
Ru4 O4 2.263(3) . ?
Ru4 Cl7 2.3364(10) . ?
Ru4 Cl8 2.3406(10) . ?
Ru4 C100 1.831(4) . ?
Ru4 C91 1.954(4) . ?
S4 C111 1.716(4) . ?
S4 C114 1.691(4) . ?
O4 C106 1.370(5) . ?
O4 C107 1.473(5) . ?
N301 C91 1.347(5) . ?
N301 C93 1.483(5) . ?
N301 C94 1.439(5) . ?
N302 C91 1.366(5) . ?
N302 C92 1.462(5) . ?
N302 C110 1.473(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.440(5) . ?
C101 C102 1.406(5) . ?
C101 C106 1.402(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.383(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.398(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.394(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.390(5) . ?
C107 H107 1.0000 . ?
C107 C108 1.521(6) . ?
C107 C109 1.523(6) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.521(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.394(5) . ?
C94 C99 1.393(5) . ?
C95 C96 1.402(5) . ?
C95 C95A 1.517(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.386(6) . ?
C97 C98 1.397(6) . ?
C97 C97A 1.512(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.396(5) . ?
C99 C99A 1.508(6) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.499(5) . ?
C111 C112 1.408(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.453(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.349(7) . ?
C114 H114 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
O1 Ru1 Cl1 87.59(8) . . ?
O1 Ru1 Cl2 89.31(8) . . ?
Cl2 Ru1 Cl1 154.00(4) . . ?
C10 Ru1 O1 79.82(14) . . ?
C10 Ru1 Cl1 101.58(12) . . ?
C10 Ru1 Cl2 103.26(12) . . ?
C10 Ru1 C1 102.95(16) . . ?
C1 Ru1 O1 176.79(13) . . ?
C1 Ru1 Cl1 90.24(11) . . ?
C1 Ru1 Cl2 91.61(11) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
N2 C20 C21 115.8(3) . . ?
C20 C21 S1A 120.7(6) . . ?
C20 C21 S1B 121.4(3) . . ?
C22A C21 C20 126.0(12) . . ?
C22A C21 S1A 113.3(12) . . ?
C22B C21 C20 126.2(6) . . ?
C22B C21 S1B 112.0(6) . . ?
C21 S1A C24A 91.7(11) . . ?
C21 C22A H22A 124.2 . . ?
C21 C22A C23A 111.6(19) . . ?
C23A C22A H22A 124.2 . . ?
S1A C24A H24A 122.9 . . ?
C23A C24A S1A 114.2(19) . . ?
C23A C24A H24A 122.9 . . ?
C22A C23A H23A 125.4 . . ?
C24A C23A C22A 109(2) . . ?
C24A C23A H23A 125.4 . . ?
C21 S1B C24B 91.7(4) . . ?
C21 C22B H22B 124.2 . . ?
C21 C22B C23B 111.7(9) . . ?
C23B C22B H22B 124.2 . . ?
S1B C24B H24B 123.4 . . ?
C23B C24B S1B 113.2(7) . . ?
C23B C24B H24B 123.4 . . ?
C22B C23B H23B 124.3 . . ?
C24B C23B C22B 111.5(8) . . ?
C24B C23B H23B 124.3 . . ?
C16 O1 Ru1 110.0(2) . . ?
C16 O1 C17 119.9(3) . . ?
C17 O1 Ru1 129.6(2) . . ?
C1 N1 C3 112.7(3) . . ?
C1 N1 C4 125.8(3) . . ?
C4 N1 C3 120.9(3) . . ?
C1 N2 C20 120.5(3) . . ?
C1 N2 C2 112.9(3) . . ?
C2 N2 C20 118.7(3) . . ?
Ru1 C10 H10 120.9 . . ?
C11 C10 Ru1 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 123.1(3) . . ?
C12 C11 C16 118.5(3) . . ?
C16 C11 C10 118.4(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 H15 121.0 . . ?
O1 C16 C11 112.9(3) . . ?
O1 C16 C15 124.9(3) . . ?
C15 C16 C11 122.2(3) . . ?
O1 C17 H17 109.3 . . ?
O1 C17 C18 109.4(3) . . ?
O1 C17 C19 105.9(3) . . ?
C18 C17 H17 109.3 . . ?
C18 C17 C19 113.5(4) . . ?
C19 C17 H17 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C1 Ru1 134.2(3) . . ?
N1 C1 N2 107.6(3) . . ?
N2 C1 Ru1 118.1(3) . . ?
N2 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
N2 C2 C3 102.3(3) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N1 C3 C2 102.4(3) . . ?
N1 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 N1 119.2(3) . . ?
C5 C4 C9 122.0(4) . . ?
C9 C4 N1 118.7(3) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C5A 121.1(4) . . ?
C6 C5 C5A 120.3(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 C7A 120.8(4) . . ?
C8 C7 C7A 120.2(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C9A 121.5(4) . . ?
C8 C9 C4 118.0(4) . . ?
C8 C9 C9A 120.5(4) . . ?
C9 C9A H9AA 109.5 . . ?
C9 C9A H9AB 109.5 . . ?
C9 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5 C5A H5AA 109.5 . . ?
C5 C5A H5AB 109.5 . . ?
C5 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C7 C7A H7AA 109.5 . . ?
C7 C7A H7AB 109.5 . . ?
C7 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O2 Ru2 Cl4 88.99(7) . . ?
O2 Ru2 Cl3 90.85(7) . . ?
Cl4 Ru2 Cl3 153.72(3) . . ?
C40 Ru2 O2 78.95(12) . . ?
C40 Ru2 Cl4 103.85(11) . . ?
C40 Ru2 Cl3 101.89(11) . . ?
C40 Ru2 C31 102.44(15) . . ?
C31 Ru2 O2 178.59(12) . . ?
C31 Ru2 Cl4 90.47(10) . . ?
C31 Ru2 Cl3 89.06(11) . . ?
C54 S2 C51 92.0(2) . . ?
C46 O2 Ru2 110.3(2) . . ?
C46 O2 C47 119.5(3) . . ?
C47 O2 Ru2 128.6(2) . . ?
C31 N3 C33 112.4(3) . . ?
C31 N3 C34 126.6(3) . . ?
C34 N3 C33 120.6(3) . . ?
C31 N4 C32 112.5(3) . . ?
C31 N4 C50 123.6(3) . . ?
C50 N4 C32 119.4(3) . . ?
Ru2 C40 H40 120.3 . . ?
C41 C40 Ru2 119.5(3) . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 123.1(3) . . ?
C42 C41 C46 118.7(3) . . ?
C46 C41 C40 118.1(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.7 . . ?
C46 C45 C44 118.6(3) . . ?
C46 C45 H45 120.7 . . ?
O2 C46 C41 113.2(3) . . ?
O2 C46 C45 125.7(3) . . ?
C45 C46 C41 121.2(3) . . ?
O2 C47 H47 109.2 . . ?
O2 C47 C48 109.7(3) . . ?
O2 C47 C49 105.6(3) . . ?
C48 C47 H47 109.2 . . ?
C48 C47 C49 113.9(3) . . ?
C49 C47 H47 109.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C31 Ru2 133.4(3) . . ?
N3 C31 N4 106.9(3) . . ?
N4 C31 Ru2 119.7(3) . . ?
N4 C32 H32A 111.5 . . ?
N4 C32 H32B 111.5 . . ?
N4 C32 C33 101.2(3) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
N3 C33 C32 101.6(3) . . ?
N3 C33 H33A 111.4 . . ?
N3 C33 H33B 111.4 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C35 C34 N3 118.2(3) . . ?
C35 C34 C39 122.1(3) . . ?
C39 C34 N3 119.7(3) . . ?
C34 C35 C35A 120.8(3) . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C35A 120.8(3) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 C37A 120.7(4) . . ?
C38 C37 C37A 120.6(4) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C39A 121.7(3) . . ?
C38 C39 C34 117.4(3) . . ?
C38 C39 C39A 120.8(3) . . ?
C39 C39A H39A 109.5 . . ?
C39 C39A H39B 109.5 . . ?
C39 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C35 C35A H35A 109.5 . . ?
C35 C35A H35B 109.5 . . ?
C35 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C37 C37A H37A 109.5 . . ?
C37 C37A H37B 109.5 . . ?
C37 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N4 C50 H50A 109.4 . . ?
N4 C50 H50B 109.4 . . ?
N4 C50 C51 111.1(3) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 S2 120.8(3) . . ?
C52 C51 S2 112.2(3) . . ?
C52 C51 C50 127.0(3) . . ?
C51 C52 H52 125.0 . . ?
C51 C52 C53 110.1(4) . . ?
C53 C52 H52 125.0 . . ?
C52 C53 H53 123.0 . . ?
C54 C53 C52 113.9(4) . . ?
C54 C53 H53 123.0 . . ?
S2 C54 H54 124.1 . . ?
C53 C54 S2 111.8(3) . . ?
C53 C54 H54 124.1 . . ?
O3 Ru3 Cl5 88.65(7) . . ?
O3 Ru3 Cl6 91.11(7) . . ?
Cl5 Ru3 Cl6 153.31(3) . . ?
C70 Ru3 O3 79.03(13) . . ?
C70 Ru3 Cl5 104.64(11) . . ?
C70 Ru3 Cl6 101.49(11) . . ?
C70 Ru3 C61 102.36(16) . . ?
C61 Ru3 O3 178.60(12) . . ?
C61 Ru3 Cl5 90.82(10) . . ?
C61 Ru3 Cl6 88.78(11) . . ?
C84 S3 C81 92.2(2) . . ?
C76 O3 Ru3 110.5(2) . . ?
C76 O3 C77 119.0(3) . . ?
C77 O3 Ru3 128.8(2) . . ?
C61 N6 C62 112.4(3) . . ?
C61 N6 C80 123.9(3) . . ?
C80 N6 C62 119.2(3) . . ?
C61 N5 C63 112.1(3) . . ?
C61 N5 C64 127.1(3) . . ?
C64 N5 C63 120.5(3) . . ?
Ru3 C70 H70 120.3 . . ?
C71 C70 Ru3 119.4(3) . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 123.3(3) . . ?
C72 C71 C76 118.6(3) . . ?
C76 C71 C70 118.1(3) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.8(4) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(4) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.9(4) . . ?
C76 C75 H75 120.6 . . ?
O3 C76 C71 112.9(3) . . ?
O3 C76 C75 125.8(3) . . ?
C75 C76 C71 121.2(3) . . ?
O3 C77 H77 109.4 . . ?
O3 C77 C79 105.8(3) . . ?
O3 C77 C78 109.5(3) . . ?
C79 C77 H77 109.4 . . ?
C79 C77 C78 113.3(3) . . ?
C78 C77 H77 109.4 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N6 C61 Ru3 119.6(3) . . ?
N5 C61 Ru3 133.1(3) . . ?
N5 C61 N6 107.3(3) . . ?
N5 C63 H63A 111.3 . . ?
N5 C63 H63B 111.3 . . ?
N5 C63 C62 102.2(3) . . ?
H63A C63 H63B 109.2 . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
N6 C62 C63 100.8(3) . . ?
N6 C62 H62A 111.6 . . ?
N6 C62 H62B 111.6 . . ?
C63 C62 H62A 111.6 . . ?
C63 C62 H62B 111.6 . . ?
H62A C62 H62B 109.4 . . ?
C65 C64 N5 119.8(3) . . ?
C69 C64 N5 118.3(3) . . ?
C69 C64 C65 121.9(3) . . ?
C64 C65 C65A 121.4(3) . . ?
C66 C65 C64 117.8(3) . . ?
C66 C65 C65A 120.7(3) . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.9(3) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C67A 121.2(4) . . ?
C68 C67 C66 118.5(3) . . ?
C68 C67 C67A 120.3(3) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(3) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C69A 120.9(3) . . ?
C68 C69 C64 118.2(3) . . ?
C68 C69 C69A 120.8(3) . . ?
C69 C69A H69A 109.5 . . ?
C69 C69A H69B 109.5 . . ?
C69 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C65 C65A H65A 109.5 . . ?
C65 C65A H65B 109.5 . . ?
C65 C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C67 C67A H67A 109.5 . . ?
C67 C67A H67B 109.5 . . ?
C67 C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
N6 C80 H80A 109.4 . . ?
N6 C80 H80B 109.4 . . ?
N6 C80 C81 111.0(3) . . ?
H80A C80 H80B 108.0 . . ?
C81 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C80 C81 S3 120.8(3) . . ?
C82 C81 S3 112.6(3) . . ?
C82 C81 C80 126.6(3) . . ?
C81 C82 H82 125.7 . . ?
C81 C82 C83 108.6(4) . . ?
C83 C82 H82 125.7 . . ?
C82 C83 H83 122.5 . . ?
C84 C83 C82 114.9(4) . . ?
C84 C83 H83 122.5 . . ?
S3 C84 H84 124.2 . . ?
C83 C84 S3 111.6(3) . . ?
C83 C84 H84 124.2 . . ?
O4 Ru4 Cl7 88.75(8) . . ?
O4 Ru4 Cl8 88.69(8) . . ?
Cl7 Ru4 Cl8 153.55(4) . . ?
C100 Ru4 O4 79.41(14) . . ?
C100 Ru4 Cl7 102.81(12) . . ?
C100 Ru4 Cl8 102.57(12) . . ?
C100 Ru4 C91 101.45(16) . . ?
C91 Ru4 O4 178.58(13) . . ?
C91 Ru4 Cl7 89.95(11) . . ?
C91 Ru4 Cl8 92.22(12) . . ?
C114 S4 C111 92.9(2) . . ?
C106 O4 Ru4 109.4(2) . . ?
C106 O4 C107 120.7(3) . . ?
C107 O4 Ru4 129.7(2) . . ?
C91 N301 C93 112.6(3) . . ?
C91 N301 C94 127.1(3) . . ?
C94 N301 C93 120.2(3) . . ?
C91 N302 C92 112.4(3) . . ?
C91 N302 C110 120.0(3) . . ?
C92 N302 C110 120.6(3) . . ?
Ru4 C100 H100 120.6 . . ?
C101 C100 Ru4 118.7(3) . . ?
C101 C100 H100 120.6 . . ?
C102 C101 C100 122.9(4) . . ?
C106 C101 C100 118.3(3) . . ?
C106 C101 C102 118.7(3) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 C101 120.5(4) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.4(4) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 H104 119.2 . . ?
C105 C104 C103 121.6(4) . . ?
C105 C104 H104 119.2 . . ?
C104 C105 H105 120.9 . . ?
C106 C105 C104 118.2(4) . . ?
C106 C105 H105 120.9 . . ?
O4 C106 C101 113.7(3) . . ?
O4 C106 C105 124.7(4) . . ?
C105 C106 C101 121.6(4) . . ?
O4 C107 H107 109.4 . . ?
O4 C107 C108 110.4(3) . . ?
O4 C107 C109 105.5(3) . . ?
C108 C107 H107 109.4 . . ?
C108 C107 C109 112.6(4) . . ?
C109 C107 H107 109.4 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
N301 C91 Ru4 134.9(3) . . ?
N301 C91 N302 106.7(3) . . ?
N302 C91 Ru4 118.5(3) . . ?
N302 C92 H92A 111.4 . . ?
N302 C92 H92B 111.4 . . ?
N302 C92 C93 101.6(3) . . ?
H92A C92 H92B 109.3 . . ?
C93 C92 H92A 111.4 . . ?
C93 C92 H92B 111.4 . . ?
N301 C93 C92 101.4(3) . . ?
N301 C93 H93A 111.5 . . ?
N301 C93 H93B 111.5 . . ?
C92 C93 H93A 111.5 . . ?
C92 C93 H93B 111.5 . . ?
H93A C93 H93B 109.3 . . ?
C95 C94 N301 120.1(3) . . ?
C99 C94 N301 117.8(3) . . ?
C99 C94 C95 122.1(3) . . ?
C94 C95 C96 117.8(4) . . ?
C94 C95 C95A 121.3(4) . . ?
C96 C95 C95A 120.8(4) . . ?
C95 C96 H96 119.2 . . ?
C97 C96 C95 121.7(4) . . ?
C97 C96 H96 119.2 . . ?
C96 C97 C98 118.9(4) . . ?
C96 C97 C97A 121.0(4) . . ?
C98 C97 C97A 120.0(4) . . ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 121.0(4) . . ?
C99 C98 H98 119.5 . . ?
C94 C99 C98 118.5(4) . . ?
C94 C99 C99A 121.1(4) . . ?
C98 C99 C99A 120.4(4) . . ?
C99 C99A H99A 109.5 . . ?
C99 C99A H99B 109.5 . . ?
C99 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C95 C95A H95A 109.5 . . ?
C95 C95A H95B 109.5 . . ?
C95 C95A H95C 109.5 . . ?
H95A C95A H95B 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C97 C97A H97A 109.5 . . ?
C97 C97A H97B 109.5 . . ?
C97 C97A H97C 109.5 . . ?
H97A C97A H97B 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
N302 C110 H11A 109.3 . . ?
N302 C110 H11B 109.3 . . ?
N302 C110 C111 111.5(3) . . ?
H11A C110 H11B 108.0 . . ?
C111 C110 H11A 109.3 . . ?
C111 C110 H11B 109.3 . . ?
C110 C111 S4 121.4(3) . . ?
C112 C111 S4 111.5(3) . . ?
C112 C111 C110 127.1(4) . . ?
C111 C112 H112 125.3 . . ?
C111 C112 C113 109.5(4) . . ?
C113 C112 H112 125.3 . . ?
C112 C113 H113 123.1 . . ?
C114 C113 C112 113.8(4) . . ?
C114 C113 H113 123.1 . . ?
S4 C114 H114 123.8 . . ?
C113 C114 S4 112.3(3) . . ?
C113 C114 H114 123.8 . . ?

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 O1 C16 C11 5.1(4) . . . . ?
Ru1 O1 C16 C15 -175.1(3) . . . . ?
Ru1 O1 C17 C18 -100.6(3) . . . . ?
Ru1 O1 C17 C19 22.1(5) . . . . ?
Ru1 C10 C11 C12 173.7(3) . . . . ?
Ru1 C10 C11 C16 -7.3(5) . . . . ?
C20 C21 S1A C24A -179.5(10) . . . . ?
C20 C21 C22A C23A -179.8(19) . . . . ?
C20 C21 S1B C24B -173.9(6) . . . . ?
C20 C21 C22B C23B 173.4(6) . . . . ?
C20 N2 C1 Ru1 -20.0(5) . . . . ?
C20 N2 C1 N1 158.3(3) . . . . ?
C20 N2 C2 C3 -163.8(3) . . . . ?
C21 C20 N2 C1 146.2(4) . . . . ?
C21 C20 N2 C2 -67.0(5) . . . . ?
C21 S1A C24A C23A -1(3) . . . . ?
C21 C22A C23A C24A -1(3) . . . . ?
C21 S1B C24B C23B 0.8(10) . . . . ?
C21 C22B C23B C24B -0.3(13) . . . . ?
S1A C21 C22A C23A 0.2(18) . . . . ?
S1A C21 S1B C24B 9.4(10) . . . . ?
S1A C21 C22B C23B -123(6) . . . . ?
S1A C24A C23A C22A 1(4) . . . . ?
C22A C21 S1A C24A 0.5(13) . . . . ?
C22A C21 S1B C24B -24(15) . . . . ?
C22A C21 C22B C23B 3.1(18) . . . . ?
S1B C21 S1A C24A -2.7(14) . . . . ?
S1B C21 C22A C23A 148(15) . . . . ?
S1B C21 C22B C23B 0.9(10) . . . . ?
S1B C24B C23B C22B -0.4(14) . . . . ?
C22B C21 S1A C24A 58(5) . . . . ?
C22B C21 C22A C23A -9(2) . . . . ?
C22B C21 S1B C24B -0.9(7) . . . . ?
O1 Ru1 C10 C11 7.5(3) . . . . ?
Cl1 Ru1 C10 C11 -77.9(3) . . . . ?
Cl2 Ru1 C10 C11 94.3(3) . . . . ?
N1 C4 C5 C6 -179.0(3) . . . . ?
N1 C4 C5 C5A -1.1(6) . . . . ?
N1 C4 C9 C8 178.8(3) . . . . ?
N1 C4 C9 C9A 1.0(6) . . . . ?
N2 C20 C21 S1A 80.4(9) . . . . ?
N2 C20 C21 C22A -99.5(16) . . . . ?
N2 C20 C21 S1B -96.2(4) . . . . ?
N2 C20 C21 C22B 91.9(8) . . . . ?
N2 C2 C3 N1 12.9(4) . . . . ?
C10 C11 C12 C13 179.5(4) . . . . ?
C10 C11 C16 O1 0.4(5) . . . . ?
C10 C11 C16 C15 -179.5(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C11 C16 O1 179.4(3) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 O1 -179.8(4) . . . . ?
C14 C15 C16 C11 0.0(6) . . . . ?
C16 O1 C17 C18 70.7(4) . . . . ?
C16 O1 C17 C19 -166.6(3) . . . . ?
C16 C11 C12 C13 0.5(6) . . . . ?
C17 O1 C16 C11 -167.8(3) . . . . ?
C17 O1 C16 C15 12.0(6) . . . . ?
C1 Ru1 C10 C11 -170.9(3) . . . . ?
C1 N1 C3 C2 -8.6(4) . . . . ?
C1 N1 C4 C5 92.0(5) . . . . ?
C1 N1 C4 C9 -86.9(5) . . . . ?
C1 N2 C2 C3 -14.5(4) . . . . ?
C2 N2 C1 Ru1 -168.7(3) . . . . ?
C2 N2 C1 N1 9.7(4) . . . . ?
C3 N1 C1 Ru1 177.8(3) . . . . ?
C3 N1 C1 N2 -0.1(4) . . . . ?
C3 N1 C4 C5 -97.8(5) . . . . ?
C3 N1 C4 C9 83.4(5) . . . . ?
C4 N1 C1 Ru1 -11.3(6) . . . . ?
C4 N1 C1 N2 170.8(3) . . . . ?
C4 N1 C3 C2 -180.0(3) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C4 C9 C8 0.0(6) . . . . ?
C5 C4 C9 C9A -177.8(4) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C5 C6 C7 C7A -179.4(4) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C8 C9 C4 0.0(6) . . . . ?
C7 C8 C9 C9A 177.9(4) . . . . ?
C9 C4 C5 C6 -0.2(6) . . . . ?
C9 C4 C5 C5A 177.7(4) . . . . ?
C5A C5 C6 C7 -177.5(4) . . . . ?
C7A C7 C8 C9 179.1(4) . . . . ?
Ru2 O2 C46 C41 -0.2(4) . . . . ?
Ru2 O2 C46 C45 179.2(3) . . . . ?
Ru2 O2 C47 C48 91.2(3) . . . . ?
Ru2 O2 C47 C49 -31.9(4) . . . . ?
Ru2 C40 C41 C42 179.0(3) . . . . ?
Ru2 C40 C41 C46 -0.6(4) . . . . ?
S2 C51 C52 C53 1.2(4) . . . . ?
O2 Ru2 C40 C41 0.3(3) . . . . ?
Cl4 Ru2 C40 C41 86.5(3) . . . . ?
Cl3 Ru2 C40 C41 -88.2(3) . . . . ?
N3 C34 C35 C36 -176.3(3) . . . . ?
N3 C34 C35 C35A 1.9(5) . . . . ?
N3 C34 C39 C38 178.4(3) . . . . ?
N3 C34 C39 C39A 1.8(5) . . . . ?
N4 C32 C33 N3 21.2(4) . . . . ?
N4 C50 C51 S2 -46.5(4) . . . . ?
N4 C50 C51 C52 135.3(4) . . . . ?
C40 C41 C42 C43 -179.7(3) . . . . ?
C40 C41 C46 O2 0.5(5) . . . . ?
C40 C41 C46 C45 -179.0(3) . . . . ?
C41 C42 C43 C44 -1.2(6) . . . . ?
C42 C41 C46 O2 -179.1(3) . . . . ?
C42 C41 C46 C45 1.4(5) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C44 C45 C46 O2 179.2(3) . . . . ?
C44 C45 C46 C41 -1.4(6) . . . . ?
C46 O2 C47 C48 -73.0(4) . . . . ?
C46 O2 C47 C49 163.8(3) . . . . ?
C46 C41 C42 C43 -0.1(5) . . . . ?
C47 O2 C46 C41 166.7(3) . . . . ?
C47 O2 C46 C45 -13.8(5) . . . . ?
C31 Ru2 C40 C41 -179.9(3) . . . . ?
C31 N3 C33 C32 -16.3(4) . . . . ?
C31 N3 C34 C35 93.9(4) . . . . ?
C31 N3 C34 C39 -84.2(5) . . . . ?
C31 N4 C32 C33 -22.0(4) . . . . ?
C31 N4 C50 C51 143.4(3) . . . . ?
C32 N4 C31 Ru2 -166.1(3) . . . . ?
C32 N4 C31 N3 12.6(4) . . . . ?
C32 N4 C50 C51 -62.0(4) . . . . ?
C33 N3 C31 Ru2 -178.4(3) . . . . ?
C33 N3 C31 N4 3.2(4) . . . . ?
C33 N3 C34 C35 -92.7(4) . . . . ?
C33 N3 C34 C39 89.2(4) . . . . ?
C34 N3 C31 Ru2 -4.5(6) . . . . ?
C34 N3 C31 N4 177.1(3) . . . . ?
C34 N3 C33 C32 169.4(3) . . . . ?
C34 C35 C36 C37 -2.5(5) . . . . ?
C35 C34 C39 C38 0.4(5) . . . . ?
C35 C34 C39 C39A -176.3(3) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C35 C36 C37 C37A -179.1(4) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C37 C38 C39 C34 -1.8(5) . . . . ?
C37 C38 C39 C39A 174.9(3) . . . . ?
C39 C34 C35 C36 1.7(5) . . . . ?
C39 C34 C35 C35A 179.9(3) . . . . ?
C35A C35 C36 C37 179.4(4) . . . . ?
C37A C37 C38 C39 -178.7(3) . . . . ?
C50 N4 C31 Ru2 -10.0(5) . . . . ?
C50 N4 C31 N3 168.7(3) . . . . ?
C50 N4 C32 C33 -179.2(3) . . . . ?
C50 C51 C52 C53 179.6(4) . . . . ?
C51 S2 C54 C53 0.9(3) . . . . ?
C51 C52 C53 C54 -0.6(5) . . . . ?
C52 C53 C54 S2 -0.3(5) . . . . ?
C54 S2 C51 C50 -179.7(3) . . . . ?
C54 S2 C51 C52 -1.2(3) . . . . ?
Ru3 O3 C76 C71 0.1(3) . . . . ?
Ru3 O3 C76 C75 -177.8(3) . . . . ?
Ru3 O3 C77 C79 31.1(4) . . . . ?
Ru3 O3 C77 C78 -91.4(3) . . . . ?
Ru3 C70 C71 C72 -179.6(3) . . . . ?
Ru3 C70 C71 C76 -0.3(4) . . . . ?
S3 C81 C82 C83 -1.1(4) . . . . ?
O3 Ru3 C70 C71 0.3(3) . . . . ?
Cl5 Ru3 C70 C71 -85.4(3) . . . . ?
Cl6 Ru3 C70 C71 89.2(3) . . . . ?
N6 C80 C81 S3 45.7(4) . . . . ?
N6 C80 C81 C82 -135.2(4) . . . . ?
N5 C63 C62 N6 -21.1(4) . . . . ?
N5 C64 C65 C66 -179.3(3) . . . . ?
N5 C64 C65 C65A -1.4(5) . . . . ?
N5 C64 C69 C68 177.7(3) . . . . ?
N5 C64 C69 C69A -0.6(5) . . . . ?
C70 C71 C72 C73 -179.7(3) . . . . ?
C70 C71 C76 O3 0.1(5) . . . . ?
C70 C71 C76 C75 178.1(3) . . . . ?
C71 C72 C73 C74 0.8(5) . . . . ?
C72 C71 C76 O3 179.4(3) . . . . ?
C72 C71 C76 C75 -2.6(5) . . . . ?
C72 C73 C74 C75 -1.3(6) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C75 C76 O3 179.8(3) . . . . ?
C74 C75 C76 C71 2.1(5) . . . . ?
C76 O3 C77 C79 -164.8(3) . . . . ?
C76 O3 C77 C78 72.7(4) . . . . ?
C76 C71 C72 C73 1.1(5) . . . . ?
C77 O3 C76 C71 -166.8(3) . . . . ?
C77 O3 C76 C75 15.3(5) . . . . ?
C61 Ru3 C70 C71 -179.6(3) . . . . ?
C61 N6 C62 C63 21.7(4) . . . . ?
C61 N6 C80 C81 -143.9(3) . . . . ?
C61 N5 C63 C62 16.3(4) . . . . ?
C61 N5 C64 C65 82.4(5) . . . . ?
C61 N5 C64 C69 -96.1(4) . . . . ?
C63 N5 C61 Ru3 178.3(3) . . . . ?
C63 N5 C61 N6 -3.3(4) . . . . ?
C63 N5 C64 C65 -91.0(4) . . . . ?
C63 N5 C64 C69 90.5(4) . . . . ?
C62 N6 C61 Ru3 166.3(3) . . . . ?
C62 N6 C61 N5 -12.4(4) . . . . ?
C62 N6 C80 C81 61.7(4) . . . . ?
C64 N5 C61 Ru3 4.5(6) . . . . ?
C64 N5 C61 N6 -177.1(3) . . . . ?
C64 N5 C63 C62 -169.3(3) . . . . ?
C64 C65 C66 C67 2.0(6) . . . . ?
C65 C64 C69 C68 -0.9(6) . . . . ?
C65 C64 C69 C69A -179.1(4) . . . . ?
C65 C66 C67 C68 -1.6(6) . . . . ?
C65 C66 C67 C67A 178.3(4) . . . . ?
C66 C67 C68 C69 -0.1(6) . . . . ?
C67 C68 C69 C64 1.3(6) . . . . ?
C67 C68 C69 C69A 179.5(4) . . . . ?
C69 C64 C65 C66 -0.8(5) . . . . ?
C69 C64 C65 C65A 177.1(3) . . . . ?
C65A C65 C66 C67 -175.9(4) . . . . ?
C67A C67 C68 C69 179.9(4) . . . . ?
C80 N6 C61 Ru3 10.4(5) . . . . ?
C80 N6 C61 N5 -168.2(3) . . . . ?
C80 N6 C62 C63 178.8(3) . . . . ?
C80 C81 C82 C83 179.8(4) . . . . ?
C81 S3 C84 C83 -0.5(3) . . . . ?
C81 C82 C83 C84 0.7(5) . . . . ?
C82 C83 C84 S3 0.0(5) . . . . ?
C84 S3 C81 C80 -179.9(3) . . . . ?
C84 S3 C81 C82 1.0(3) . . . . ?
Ru4 O4 C106 C101 4.2(4) . . . . ?
Ru4 O4 C106 C105 -175.6(3) . . . . ?
Ru4 O4 C107 C108 -104.7(3) . . . . ?
Ru4 O4 C107 C109 17.2(4) . . . . ?
Ru4 C100 C101 C102 175.1(3) . . . . ?
Ru4 C100 C101 C106 -4.8(5) . . . . ?
S4 C111 C112 C113 -0.5(4) . . . . ?
O4 Ru4 C100 C101 5.2(3) . . . . ?
Cl7 Ru4 C100 C101 -81.0(3) . . . . ?
Cl8 Ru4 C100 C101 91.5(3) . . . . ?
N301 C94 C95 C96 -179.7(3) . . . . ?
N301 C94 C95 C95A -2.0(6) . . . . ?
N301 C94 C99 C98 179.2(3) . . . . ?
N301 C94 C99 C99A 0.6(5) . . . . ?
N302 C92 C93 N301 -21.5(4) . . . . ?
N302 C110 C111 S4 -93.4(4) . . . . ?
N302 C110 C111 C112 85.5(5) . . . . ?
C100 C101 C102 C103 -179.4(4) . . . . ?
C100 C101 C106 O4 -0.4(5) . . . . ?
C100 C101 C106 C105 179.4(4) . . . . ?
C101 C102 C103 C104 0.4(6) . . . . ?
C102 C101 C106 O4 179.7(3) . . . . ?
C102 C101 C106 C105 -0.5(6) . . . . ?
C102 C103 C104 C105 -1.2(6) . . . . ?
C103 C104 C105 C106 1.1(6) . . . . ?
C104 C105 C106 O4 179.5(4) . . . . ?
C104 C105 C106 C101 -0.3(6) . . . . ?
C106 O4 C107 C108 71.2(4) . . . . ?
C106 O4 C107 C109 -166.9(3) . . . . ?
C106 C101 C102 C103 0.5(6) . . . . ?
C107 O4 C106 C101 -172.5(3) . . . . ?
C107 O4 C106 C105 7.7(6) . . . . ?
C91 Ru4 C100 C101 -173.6(3) . . . . ?
C91 N301 C93 C92 17.1(4) . . . . ?
C91 N301 C94 C95 88.4(5) . . . . ?
C91 N301 C94 C99 -92.3(5) . . . . ?
C91 N302 C92 C93 21.6(4) . . . . ?
C91 N302 C110 C111 -167.5(3) . . . . ?
C92 N302 C91 Ru4 169.2(3) . . . . ?
C92 N302 C91 N301 -11.6(5) . . . . ?
C92 N302 C110 C111 43.9(5) . . . . ?
C93 N301 C91 Ru4 174.7(3) . . . . ?
C93 N301 C91 N302 -4.3(5) . . . . ?
C93 N301 C94 C95 -90.6(5) . . . . ?
C93 N301 C94 C99 88.7(5) . . . . ?
C94 N301 C91 Ru4 -4.3(6) . . . . ?
C94 N301 C91 N302 176.6(4) . . . . ?
C94 N301 C93 C92 -163.8(3) . . . . ?
C94 C95 C96 C97 0.1(6) . . . . ?
C95 C94 C99 C98 -1.5(6) . . . . ?
C95 C94 C99 C99A 180.0(4) . . . . ?
C95 C96 C97 C98 -0.7(6) . . . . ?
C95 C96 C97 C97A -178.4(4) . . . . ?
C96 C97 C98 C99 0.1(6) . . . . ?
C97 C98 C99 C94 0.9(6) . . . . ?
C97 C98 C99 C99A 179.4(4) . . . . ?
C99 C94 C95 C96 1.0(6) . . . . ?
C99 C94 C95 C95A 178.7(4) . . . . ?
C95A C95 C96 C97 -177.6(4) . . . . ?
C97A C97 C98 C99 177.9(4) . . . . ?
C110 N302 C91 Ru4 18.2(5) . . . . ?
C110 N302 C91 N301 -162.5(3) . . . . ?
C110 N302 C92 C93 172.3(4) . . . . ?
C110 C111 C112 C113 -179.5(4) . . . . ?
C111 S4 C114 C113 -1.1(4) . . . . ?
C111 C112 C113 C114 -0.3(6) . . . . ?
C112 C113 C114 S4 1.0(6) . . . . ?
C114 S4 C111 C110 180.0(3) . . . . ?
C114 S4 C111 C112 0.9(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 8 31 0.0265 11.0223 8.0128 31.0773 -0.7513 0.5840 0.3781
15 0 -3 0.0293 15.0496 -0.0033 -2.9720 -0.7069 0.5693 -0.4493
1 -10 -44 0.0487 1.0218 -10.0194 -44.0722 0.2414 -0.1974 -0.9538
-14 -4 -10 0.0431 -14.0407 -4.0043 -10.0493 0.7805 -0.5697 0.1306
-15 1 8 0.0427 -15.0516 1.0053 7.9803 0.6787 -0.5384 0.5523
-5 9 41 0.0279 -5.0334 9.0184 41.0581 -0.0234 0.0289 0.9911
-3 21 -1 0.0235 -3.0116 21.0352 -0.9781 -0.5696 -0.7251 0.4272
4 1 -45 0.0337 4.0306 0.9980 -45.0516 -0.2719 -0.3986 -0.8594
4 -21 -4 0.0551 4.0168 -21.0357 -4.0266 0.5171 0.7063 -0.5394
-5 6 43 0.0299 -5.0338 6.0136 43.0566 0.0801 0.1372 0.9733

_olex2_submission_special_instructions 'No special instructions were received'
