# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_22mayb_0m
_database_code_depnum_ccdc_archive 'CCDC 1899166'
loop_
_audit_author_name
_audit_author_address
'anannya saha'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-02-24 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 N2 O2 Ru S2'
_chemical_formula_sum            'C54 H62 N2 O2 Ru S2'
_chemical_formula_weight         936.24
_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'
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'

_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                   10.568(5)
_cell_length_b                   11.825(5)
_cell_length_c                   21.385(5)
_cell_angle_alpha                81.660(5)
_cell_angle_beta                 85.142(5)
_cell_angle_gamma                67.475(5)
_cell_volume                     2441.2(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.387
_cell_measurement_theta_min      2.327
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36740
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7855
_reflns_number_total             12159
_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         3.310
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         12159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.026
_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)+(0.0952P)²+0.9732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1825
_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.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C7(H7), C17(H17), C13(H13), C45(H45), C19(H19), C44(H44), C18(H18),
 C16(H16), C43(H43), C34(H34), C40(H40), C50(H50), C23(H23), C27(H27), C24(H24),
  C25(H25), C54(H54), C53(H53), C52(H52), C51(H51), C26(H26)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C)
;
_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 0.98368(3) 0.10457(3) 0.31096(2) 0.02631(12) Uani 1 1 d . . . . .
S1 S 0.95803(10) 0.00434(10) 0.41079(5) 0.0292(2) Uani 1 1 d . . . . .
S2 S 1.08519(11) 0.20109(10) 0.36686(5) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.9542(3) 0.2235(3) 0.23104(13) 0.0334(7) Uani 1 1 d . . . . .
O2 O 0.9488(3) -0.0126(3) 0.26156(13) 0.0318(7) Uani 1 1 d . . . . .
N2 N 1.1735(3) 0.0125(3) 0.28301(16) 0.0283(8) Uani 1 1 d . . . . .
N1 N 0.7850(3) 0.1967(3) 0.32124(15) 0.0277(7) Uani 1 1 d . . . . .
C9 C 0.4017(5) 0.3478(5) 0.1702(2) 0.0436(12) Uani 1 1 d . . . . .
C15 C 0.7174(4) 0.1959(4) 0.37927(19) 0.0283(9) Uani 1 1 d . . . . .
C8 C 0.5487(4) 0.3223(4) 0.1870(2) 0.0341(10) Uani 1 1 d . . . . .
C46 C 1.3637(5) 0.1117(4) 0.3840(2) 0.0387(11) Uani 1 1 d . . . . .
H46 H 1.344138 0.170299 0.411811 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6442(4) 0.3455(4) 0.1420(2) 0.0371(11) Uani 1 1 d . . . . .
H7 H 0.613663 0.381686 0.101673 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5275(4) 0.2681(4) 0.4541(2) 0.0377(11) Uani 1 1 d . . . . .
H17 H 0.440837 0.324414 0.463637 0.045 Uiso 1 1 calc R . . . .
C41 C 1.1760(4) -0.0392(4) 0.22879(18) 0.0277(9) Uani 1 1 d . . . . .
C30 C 0.9127(5) -0.1414(5) 0.1623(2) 0.0440(12) Uani 1 1 d . . . . .
C42 C 1.2862(4) 0.0126(4) 0.31206(19) 0.0293(9) Uani 1 1 d . . . . .
C13 C 0.5919(4) 0.2760(4) 0.24784(19) 0.0311(9) Uani 1 1 d . . . . .
H13 H 0.530170 0.263816 0.279171 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7859(4) 0.1038(4) 0.42737(18) 0.0263(9) Uani 1 1 d . . . . .
C21 C 0.9397(5) -0.1423(4) 0.4078(2) 0.0441(12) Uani 1 1 d . . . . .
H21A H 0.884050 -0.158914 0.443621 0.053 Uiso 1 1 calc R . . . .
H21B H 0.895440 -0.139157 0.369286 0.053 Uiso 1 1 calc R . . . .
C45 C 1.4972(5) 0.0334(5) 0.3739(2) 0.0459(12) Uani 1 1 d . . . . .
H45 H 1.568215 0.041279 0.393466 0.055 Uiso 1 1 calc R . . . .
C19 C 0.7272(5) 0.0921(4) 0.4867(2) 0.0357(10) Uani 1 1 d . . . . .
H19 H 0.775053 0.030191 0.517762 0.043 Uiso 1 1 calc R . . . .
C44 C 1.5250(5) -0.0564(5) 0.3346(2) 0.0433(12) Uani 1 1 d . . . . .
H44 H 1.615182 -0.109044 0.327970 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5964(5) 0.1734(4) 0.4994(2) 0.0409(11) Uani 1 1 d . . . . .
H18 H 0.554306 0.164245 0.538771 0.049 Uiso 1 1 calc R . . . .
C16 C 0.5864(4) 0.2797(4) 0.3949(2) 0.0320(10) Uani 1 1 d . . . . .
H16 H 0.538898 0.344001 0.364800 0.038 Uiso 1 1 calc R . . . .
C14 C 0.7273(4) 0.2475(4) 0.26254(19) 0.0278(9) Uani 1 1 d . . . . .
C43 C 1.4219(4) -0.0697(4) 0.3052(2) 0.0378(11) Uani 1 1 d . . . . .
H43 H 1.442167 -0.133490 0.280560 0.045 Uiso 1 1 calc R . . . .
C31 C 0.9269(6) -0.2097(6) 0.1043(3) 0.0701(18) Uani 1 1 d . . . . .
H31A H 1.006167 -0.285081 0.108223 0.105 Uiso 1 1 calc GR . . . .
H31B H 0.936834 -0.158387 0.066556 0.105 Uiso 1 1 calc GR . . . .
H31C H 0.846602 -0.228035 0.101886 0.105 Uiso 1 1 calc GR . . . .
C49 C 0.9517(5) 0.4493(4) 0.3455(3) 0.0482(13) Uani 1 1 d . . . . .
C34 C 1.1544(5) -0.1515(4) 0.1292(2) 0.0415(11) Uani 1 1 d . . . . .
H34 H 1.150277 -0.193184 0.096271 0.050 Uiso 1 1 calc R . . . .
C35 C 1.2748(5) -0.1282(4) 0.1331(2) 0.0395(11) Uani 1 1 d . . . . .
C2 C 0.7802(4) 0.3181(4) 0.1538(2) 0.0351(10) Uani 1 1 d . . . . .
C29 C 1.0432(5) -0.1176(4) 0.1702(2) 0.0360(10) Uani 1 1 d . . . . .
C28 C 1.0517(4) -0.0546(4) 0.22018(19) 0.0306(9) Uani 1 1 d . . . . .
C1 C 0.8245(4) 0.2613(4) 0.2152(2) 0.0309(9) Uani 1 1 d . . . . .
C40 C 1.2827(4) -0.0729(4) 0.1837(2) 0.0357(10) Uani 1 1 d . . . . .
H40 H 1.361163 -0.057445 0.188134 0.043 Uiso 1 1 calc R . . . .
C36 C 1.3878(5) -0.1625(5) 0.0823(2) 0.0519(14) Uani 1 1 d . . . . .
C22 C 1.0799(5) -0.2412(4) 0.4094(2) 0.0417(11) Uani 1 1 d . . . . .
C47 C 1.2584(4) 0.1031(4) 0.35285(19) 0.0294(9) Uani 1 1 d . . . . .
C3 C 0.8809(5) 0.3435(5) 0.1028(2) 0.0414(11) Uani 1 1 d . . . . .
C50 C 0.8311(6) 0.4788(5) 0.3147(3) 0.0667(16) Uani 1 1 d . . . . .
H50 H 0.831444 0.439299 0.280036 0.080 Uiso 1 1 calc R . . . .
C48 C 1.0808(5) 0.3496(4) 0.3253(2) 0.0448(12) Uani 1 1 d . . . . .
H48A H 1.160136 0.364681 0.335559 0.054 Uiso 1 1 calc R . . . .
H48B H 1.082522 0.348515 0.279945 0.054 Uiso 1 1 calc R . . . .
C23 C 1.1379(6) -0.2989(4) 0.4663(3) 0.0510(13) Uani 1 1 d . . . . .
H23 H 1.086713 -0.280421 0.503690 0.061 Uiso 1 1 calc R . . . .
C27 C 1.1568(6) -0.2700(5) 0.3551(3) 0.0620(16) Uani 1 1 d . . . . .
H27 H 1.118799 -0.233198 0.316103 0.074 Uiso 1 1 calc R . . . .
C4 C 0.8118(6) 0.4055(6) 0.0407(2) 0.0693(18) Uani 1 1 d . . . . .
H4A H 0.735959 0.480240 0.047803 0.104 Uiso 1 1 calc GR . . . .
H4B H 0.779131 0.350979 0.023935 0.104 Uiso 1 1 calc GR . . . .
H4C H 0.876474 0.424502 0.011123 0.104 Uiso 1 1 calc GR . . . .
C24 C 1.2710(7) -0.3839(5) 0.4689(3) 0.0647(17) Uani 1 1 d . . . . .
H24 H 1.308079 -0.424703 0.507533 0.078 Uiso 1 1 calc R . . . .
C5 C 0.9406(6) 0.4279(6) 0.1253(3) 0.0680(17) Uani 1 1 d . . . . .
H5A H 1.006707 0.440601 0.094361 0.102 Uiso 1 1 calc GR . . . .
H5B H 0.984298 0.390806 0.164744 0.102 Uiso 1 1 calc GR . . . .
H5C H 0.868495 0.505718 0.130936 0.102 Uiso 1 1 calc GR . . . .
C6 C 0.9959(6) 0.2224(6) 0.0893(3) 0.0658(17) Uani 1 1 d . . . . .
H6A H 1.057105 0.239160 0.056807 0.099 Uiso 1 1 calc GR . . . .
H6B H 0.957324 0.169162 0.075427 0.099 Uiso 1 1 calc GR . . . .
H6C H 1.045573 0.182826 0.127078 0.099 Uiso 1 1 calc GR . . . .
C25 C 1.3466(7) -0.4072(5) 0.4150(4) 0.0731(19) Uani 1 1 d . . . . .
H25 H 1.437999 -0.460596 0.416938 0.088 Uiso 1 1 calc R . . . .
C32 C 0.8873(7) -0.2219(6) 0.2204(3) 0.0701(18) Uani 1 1 d . . . . .
H32A H 0.869892 -0.178330 0.256759 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.966586 -0.296772 0.227158 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.809433 -0.241347 0.214075 0.105 Uiso 1 1 calc GR . . . .
C33 C 0.7903(6) -0.0203(6) 0.1531(3) 0.0681(17) Uani 1 1 d . . . . .
H33A H 0.709776 -0.036429 0.147601 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.806609 0.029882 0.116253 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.777080 0.022269 0.189511 0.102 Uiso 1 1 calc GR . . . .
C12 C 0.3680(6) 0.2331(6) 0.1930(3) 0.0695(18) Uani 1 1 d . . . . .
H12A H 0.274129 0.250421 0.184730 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.382173 0.211301 0.237586 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.426731 0.165825 0.170928 0.104 Uiso 1 1 calc GR . . . .
C54 C 0.9505(8) 0.5095(6) 0.3961(3) 0.0737(19) Uani 1 1 d . . . . .
H54 H 1.030976 0.491309 0.416920 0.088 Uiso 1 1 calc R . . . .
C11 C 0.3025(5) 0.4549(6) 0.2045(3) 0.0715(18) Uani 1 1 d . . . . .
H11A H 0.319755 0.528446 0.189689 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.316017 0.435010 0.249171 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.209840 0.468093 0.195964 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.3782(6) 0.3781(7) 0.1000(3) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.396677 0.450785 0.084394 0.119 Uiso 1 1 calc GR . . . .
H10B H 0.284746 0.392582 0.092344 0.119 Uiso 1 1 calc GR . . . .
H10C H 0.438279 0.310333 0.078634 0.119 Uiso 1 1 calc GR . . . .
C39 C 1.5022(8) -0.1247(10) 0.0907(4) 0.137(4) Uani 1 1 d . . . . .
H39A H 1.550433 -0.171413 0.127875 0.205 Uiso 1 1 calc GR . . . .
H39B H 1.467015 -0.038427 0.095379 0.205 Uiso 1 1 calc GR . . . .
H39C H 1.563678 -0.139647 0.054458 0.205 Uiso 1 1 calc GR . . . .
C53 C 0.8274(10) 0.5986(6) 0.4163(4) 0.099(3) Uani 1 1 d . . . . .
H53 H 0.825672 0.639330 0.450622 0.119 Uiso 1 1 calc R . . . .
C52 C 0.7110(9) 0.6246(6) 0.3849(5) 0.108(4) Uani 1 1 d . . . . .
H52 H 0.629665 0.683809 0.398248 0.130 Uiso 1 1 calc R . . . .
C38 C 1.4353(9) -0.2959(7) 0.0751(4) 0.114(3) Uani 1 1 d . . . . .
H38A H 1.496553 -0.313175 0.038894 0.170 Uiso 1 1 calc GR . . . .
H38B H 1.357766 -0.316434 0.069640 0.170 Uiso 1 1 calc GR . . . .
H38C H 1.482232 -0.344055 0.112321 0.170 Uiso 1 1 calc GR . . . .
C51 C 0.7100(7) 0.5664(7) 0.3347(4) 0.094(3) Uani 1 1 d . . . . .
H51 H 0.629116 0.585271 0.314051 0.113 Uiso 1 1 calc R . . . .
C26 C 1.2914(7) -0.3539(6) 0.3580(4) 0.075(2) Uani 1 1 d . . . . .
H26 H 1.343510 -0.373566 0.320963 0.091 Uiso 1 1 calc R . . . .
C37 C 1.3286(9) -0.0944(9) 0.0174(3) 0.124(3) Uani 1 1 d . . . . .
H37A H 1.296990 -0.006904 0.018280 0.186 Uiso 1 1 calc GR . . . .
H37B H 1.253393 -0.115775 0.008753 0.186 Uiso 1 1 calc GR . . . .
H37C H 1.398683 -0.118192 -0.015166 0.186 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3347(12) . ?
Ru1 S2 2.3311(12) . ?
Ru1 O1 2.013(3) . ?
Ru1 O2 2.014(3) . ?
Ru1 N2 1.969(3) . ?
Ru1 N1 1.971(3) . ?
S1 C20 1.786(4) . ?
S1 C21 1.827(5) . ?
S2 C47 1.780(4) . ?
S2 C48 1.835(5) . ?
O1 C1 1.326(5) . ?
O2 C28 1.327(5) . ?
N2 C41 1.382(5) . ?
N2 C42 1.390(5) . ?
N1 C15 1.379(5) . ?
N1 C14 1.392(5) . ?
C9 C8 1.528(6) . ?
C9 C12 1.534(7) . ?
C9 C11 1.537(7) . ?
C9 C10 1.511(7) . ?
C15 C20 1.402(6) . ?
C15 C16 1.406(6) . ?
C8 C7 1.411(6) . ?
C8 C13 1.380(6) . ?
C46 C45 1.378(6) . ?
C46 C47 1.387(6) . ?
C7 C2 1.385(6) . ?
C17 C18 1.380(6) . ?
C17 C16 1.374(6) . ?
C41 C28 1.424(6) . ?
C41 C40 1.395(6) . ?
C30 C31 1.543(7) . ?
C30 C29 1.537(6) . ?
C30 C32 1.523(7) . ?
C30 C33 1.518(7) . ?
C42 C43 1.400(6) . ?
C42 C47 1.406(6) . ?
C13 C14 1.392(6) . ?
C20 C19 1.377(5) . ?
C21 C22 1.494(6) . ?
C45 C44 1.378(7) . ?
C19 C18 1.380(6) . ?
C44 C43 1.373(6) . ?
C14 C1 1.418(5) . ?
C49 C50 1.385(8) . ?
C49 C48 1.501(6) . ?
C49 C54 1.375(8) . ?
C34 C35 1.413(6) . ?
C34 C29 1.370(6) . ?
C35 C40 1.366(6) . ?
C35 C36 1.519(6) . ?
C2 C1 1.414(6) . ?
C2 C3 1.538(6) . ?
C29 C28 1.414(6) . ?
C36 C39 1.473(8) . ?
C36 C38 1.487(8) . ?
C36 C37 1.550(9) . ?
C22 C23 1.374(7) . ?
C22 C27 1.366(7) . ?
C3 C4 1.520(6) . ?
C3 C5 1.515(7) . ?
C3 C6 1.529(7) . ?
C50 C51 1.383(9) . ?
C23 C24 1.381(8) . ?
C27 C26 1.389(8) . ?
C24 C25 1.344(9) . ?
C25 C26 1.357(9) . ?
C54 C53 1.405(10) . ?
C53 C52 1.359(12) . ?
C52 C51 1.360(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ru1 S1 83.49(4) . . ?
O1 Ru1 S1 164.25(8) . . ?
O1 Ru1 S2 96.81(9) . . ?
O2 Ru1 S1 96.00(9) . . ?
O2 Ru1 S2 164.32(8) . . ?
O2 Ru1 O1 87.92(12) . . ?
N2 Ru1 S1 104.94(10) . . ?
N2 Ru1 S2 83.92(10) . . ?
N2 Ru1 O1 90.73(13) . . ?
N2 Ru1 O2 81.07(13) . . ?
N2 Ru1 N1 168.45(13) . . ?
N1 Ru1 S1 83.73(10) . . ?
N1 Ru1 S2 104.94(11) . . ?
N1 Ru1 O1 80.98(12) . . ?
N1 Ru1 O2 90.55(13) . . ?
C20 S1 Ru1 97.24(13) . . ?
C20 S1 C21 102.1(2) . . ?
C21 S1 Ru1 113.17(17) . . ?
C47 S2 Ru1 97.12(14) . . ?
C47 S2 C48 101.8(2) . . ?
C48 S2 Ru1 112.89(18) . . ?
C1 O1 Ru1 109.0(2) . . ?
C28 O2 Ru1 109.7(2) . . ?
C41 N2 Ru1 110.9(3) . . ?
C41 N2 C42 126.4(3) . . ?
C42 N2 Ru1 122.5(3) . . ?
C15 N1 Ru1 121.9(3) . . ?
C15 N1 C14 127.5(3) . . ?
C14 N1 Ru1 110.3(2) . . ?
C8 C9 C12 109.3(4) . . ?
C8 C9 C11 109.2(4) . . ?
C11 C9 C12 108.2(5) . . ?
C10 C9 C8 113.3(4) . . ?
C10 C9 C12 107.4(5) . . ?
C10 C9 C11 109.4(5) . . ?
N1 C15 C20 117.1(4) . . ?
N1 C15 C16 126.1(4) . . ?
C20 C15 C16 116.9(4) . . ?
C7 C8 C9 122.1(4) . . ?
C13 C8 C9 120.3(4) . . ?
C13 C8 C7 117.6(4) . . ?
C45 C46 C47 120.1(4) . . ?
C2 C7 C8 124.4(4) . . ?
C16 C17 C18 120.4(4) . . ?
N2 C41 C28 113.1(3) . . ?
N2 C41 C40 127.2(4) . . ?
C40 C41 C28 119.7(4) . . ?
C29 C30 C31 111.1(4) . . ?
C32 C30 C31 107.8(4) . . ?
C32 C30 C29 109.7(4) . . ?
C32 C30 C33 109.8(5) . . ?
C33 C30 C31 108.0(4) . . ?
C33 C30 C29 110.3(4) . . ?
N2 C42 C43 126.0(4) . . ?
N2 C42 C47 115.8(4) . . ?
C43 C42 C47 118.2(4) . . ?
C8 C13 C14 120.3(4) . . ?
C15 C20 S1 117.8(3) . . ?
C19 C20 S1 119.9(3) . . ?
C19 C20 C15 122.2(4) . . ?
C22 C21 S1 107.8(3) . . ?
C44 C45 C46 119.7(4) . . ?
C20 C19 C18 119.1(4) . . ?
C43 C44 C45 121.2(4) . . ?
C17 C18 C19 120.4(4) . . ?
C17 C16 C15 121.0(4) . . ?
N1 C14 C1 112.8(3) . . ?
C13 C14 N1 126.1(4) . . ?
C13 C14 C1 121.0(4) . . ?
C44 C43 C42 120.2(4) . . ?
C50 C49 C48 120.2(5) . . ?
C54 C49 C50 119.1(5) . . ?
C54 C49 C48 120.6(6) . . ?
C29 C34 C35 125.2(4) . . ?
C34 C35 C36 120.5(4) . . ?
C40 C35 C34 116.8(4) . . ?
C40 C35 C36 122.7(4) . . ?
C7 C2 C1 116.6(4) . . ?
C7 C2 C3 122.5(4) . . ?
C1 C2 C3 120.9(4) . . ?
C34 C29 C30 122.9(4) . . ?
C34 C29 C28 116.5(4) . . ?
C28 C29 C30 120.6(4) . . ?
O2 C28 C41 117.8(3) . . ?
O2 C28 C29 122.4(4) . . ?
C29 C28 C41 119.7(4) . . ?
O1 C1 C14 118.1(4) . . ?
O1 C1 C2 122.3(4) . . ?
C2 C1 C14 119.6(4) . . ?
C35 C40 C41 121.6(4) . . ?
C35 C36 C37 109.2(5) . . ?
C39 C36 C35 113.9(5) . . ?
C39 C36 C38 112.2(7) . . ?
C39 C36 C37 105.3(6) . . ?
C38 C36 C35 110.8(5) . . ?
C38 C36 C37 104.9(6) . . ?
C23 C22 C21 120.1(5) . . ?
C27 C22 C21 121.2(5) . . ?
C27 C22 C23 118.5(5) . . ?
C46 C47 S2 120.5(3) . . ?
C46 C47 C42 120.5(4) . . ?
C42 C47 S2 118.9(3) . . ?
C4 C3 C2 112.1(4) . . ?
C4 C3 C6 107.1(4) . . ?
C5 C3 C2 109.4(4) . . ?
C5 C3 C4 108.0(4) . . ?
C5 C3 C6 110.0(5) . . ?
C6 C3 C2 110.2(4) . . ?
C51 C50 C49 120.8(7) . . ?
C49 C48 S2 108.4(3) . . ?
C22 C23 C24 120.9(6) . . ?
C22 C27 C26 120.3(6) . . ?
C25 C24 C23 119.6(6) . . ?
C24 C25 C26 120.9(6) . . ?
C49 C54 C53 120.0(7) . . ?
C52 C53 C54 119.1(8) . . ?
C53 C52 C51 121.8(7) . . ?
C52 C51 C50 119.1(8) . . ?
C25 C26 C27 119.7(6) . . ?

_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_ruox1rep_lt
_database_code_depnum_ccdc_archive 'CCDC 1899168'
loop_
_audit_author_name
_audit_author_address
'anannya saha'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 N2 O2 Ru S2, F6 P, C H Cl2, O'
_chemical_formula_sum            'C55 H63 Cl2 F6 N2 O3 P Ru S2'
_chemical_formula_weight         1181.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N O S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.4686(3)
_cell_length_b                   21.8136(3)
_cell_length_c                   17.1423(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.838(2)
_cell_angle_gamma                90
_cell_volume                     5440.99(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.1790
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37248
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.292
_diffrn_reflns_theta_max         66.292
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00 108.00   1.00    1.50    --   26.33  38.00 120.00  137
  2  ω     57.00 121.00   1.00    1.50    --   26.33 178.00  30.00   64
  3  ω     57.00 121.00   1.00    1.50    --   26.33 178.00 -60.00   64
  4  ω    -12.00 102.00   1.00    1.50    --   26.33  57.00 -30.00  114
  5  ω    100.00 153.00   1.00    3.00    --   67.17 111.00-150.00   53
  6  ω     57.00 150.00   1.00    3.00    --   67.17 178.00  90.00   93
  7  ω     24.00 152.00   1.00    3.00    --   67.17  77.00 -60.00  128
  8  ω     -4.00 109.00   1.00    3.00    --   67.17 -94.00  30.00  113
  9  ω    100.00 153.00   1.00    3.00    --   67.17 111.00 -30.00   53
 10  ω    100.00 153.00   1.00    3.00    --   67.17 111.00   0.00   53
 11  ω     86.00 178.00   1.00    6.00    --  108.00 138.00 120.00   92
 12  ω     28.00 158.00   1.00    6.00    --  108.00 -43.00-150.00  130
 13  ω     25.00 178.00   1.00    6.00    --  108.00 -32.00 -30.00  153
 14  ω     22.00 153.00   1.00    6.00    --  108.00 -80.00-170.77  131
 15  ω    101.00 178.00   1.00    6.00    --  108.00 104.00 150.00   77
 16  ω     69.00 178.00   1.00    6.00    --  108.00  54.00-120.00  109
 17  ω     19.00 158.00   1.00    6.00    --  108.00 -89.00   0.00  139
 18  ω     28.00 158.00   1.00    6.00    --  108.00 -43.00  90.00  130
 19  ω     21.00 113.00   1.00    6.00    --  108.00-104.00 -30.00   92
 20  ω     71.00 178.00   1.00    6.00    --  108.00  65.00 -90.00  107
 21  ω    101.00 147.00   1.00    6.00    --  108.00 104.00-150.00   46
 22  ω     86.00 112.00   1.00    6.00    --  108.00 138.00 -30.00   26
 23  ω     76.00 101.00   1.00    6.00    --  108.00  73.00  23.51   25
 24  ω    105.00 144.00   1.00    6.00    --  108.00 104.00 -60.00   39
 25  ω     73.00 107.00   1.00    6.00    --  108.00-104.00 120.00   34
 26  ω    123.00 149.00   1.00    6.00    --  108.00  43.00-180.00   26
 27  ω     60.00 113.00   1.00    6.00    --  108.00  43.00-180.00   53
 28  ω     22.00  53.00   1.00    6.00    --  108.00-104.00 120.00   31
 29  ω     91.00 117.00   1.00    6.00    --  108.00  65.00-180.00   26
 30  ω    123.00 149.00   1.00    6.00    --  108.00 -21.00 -60.00   26
 31  ω     48.00 116.00   1.00    6.00    --  108.00-120.00 -60.12   68
 32  ω     86.00 120.00   1.00    6.00    --  108.00-127.00-126.16   34
 33  ω     97.00 123.00   1.00    6.00    --  108.00  65.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0541132000
_diffrn_orient_matrix_UB_12      0.0421990000
_diffrn_orient_matrix_UB_13      0.0721301000
_diffrn_orient_matrix_UB_21      0.0403129000
_diffrn_orient_matrix_UB_22      0.0344091000
_diffrn_orient_matrix_UB_23      -0.0582934000
_diffrn_orient_matrix_UB_31      -0.0815672000
_diffrn_orient_matrix_UB_32      0.0449663000
_diffrn_orient_matrix_UB_33      -0.0230616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8884
_reflns_number_total             9481
_reflns_odcompleteness_completeness 97.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.072
_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)+(0.1175P)²+20.3714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1934
_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
 C55-Cl01
 1.32 with sigma of 0.02
 C55-Cl1
 1.35 with sigma of 0.02
 Cl1-C55
 1.57 with sigma of 0.02
3. Rigid bond restraints
 Cl2, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl01: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl01 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl01) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: F7(0.6) F6(0.6) H55A(0.5) H55B(0.5) Cl01(0.3) Cl2(0.5) F5(0.4)
 F8(0.4) O4(0.5) Cl3(0.5) Cl1(0.7) O3(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C55(H55A,H55B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C43(H43), C34(H34), C13(H13), C7(H7), C24(H24), C46(H46), C23(H23),
 C19(H19), C44(H44), C27(H27), C17(H17), C18(H18), C16(H16), C25(H25), C45(H45),
  C50(H50), C26(H26), C54(H54), C53(H53), C51(H51), C52(H52)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C32(H32A,H32B,
 H32C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C39(H39A,H39B,H39C), C5(H5A,H5B,H5C),
 C31(H31A,H31B,H31C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.35310(2) 0.43191(2) 0.69736(2) 0.02420(15) Uani 1 1 d . . . . .
S2 S 0.26402(8) 0.37850(5) 0.75972(7) 0.0275(3) Uani 1 1 d . . . . .
S1 S 0.24284(8) 0.40208(5) 0.57302(7) 0.0296(3) Uani 1 1 d . . . . .
P1 P 0.49182(18) 0.21220(9) 0.82429(13) 0.0722(6) Uani 1 1 d . . . . .
O1 O 0.4650(2) 0.43664(14) 0.8013(2) 0.0270(7) Uani 1 1 d . . . . .
O2 O 0.4121(2) 0.49782(14) 0.6488(2) 0.0275(7) Uani 1 1 d . . . . .
N2 N 0.3006(3) 0.50607(18) 0.7312(2) 0.0263(8) Uani 1 1 d . . . . .
N1 N 0.4321(3) 0.36889(17) 0.6710(2) 0.0280(8) Uani 1 1 d . . . . .
C41 C 0.3542(3) 0.5566(2) 0.7361(3) 0.0248(9) Uani 1 1 d . . . . .
C29 C 0.4726(3) 0.5989(2) 0.6824(3) 0.0262(9) Uani 1 1 d . . . . .
C1 C 0.5372(3) 0.4149(2) 0.7878(3) 0.0276(9) Uani 1 1 d . . . . .
C40 C 0.3589(3) 0.6102(2) 0.7833(3) 0.0263(9) Uani 1 1 d . . . . .
H40 H 0.320418 0.614632 0.814473 0.032 Uiso 1 1 calc R . . . .
F7 F 0.5085(5) 0.2403(2) 0.9125(3) 0.0521(15) Uani 0.6 1 d . . P A 1
C35 C 0.4200(3) 0.6560(2) 0.7837(3) 0.0275(9) Uani 1 1 d . . . . .
C42 C 0.2234(3) 0.5020(2) 0.7558(3) 0.0281(9) Uani 1 1 d . . . . .
C14 C 0.5223(3) 0.37837(19) 0.7140(3) 0.0271(9) Uani 1 1 d . . . . .
C28 C 0.4147(3) 0.5494(2) 0.6877(3) 0.0247(9) Uani 1 1 d . . . . .
C43 C 0.1675(3) 0.5516(3) 0.7601(3) 0.0341(10) Uani 1 1 d . . . . .
H43 H 0.182087 0.591173 0.748477 0.041 Uiso 1 1 calc R . . . .
C36 C 0.4366(4) 0.7114(2) 0.8410(3) 0.0327(10) Uani 1 1 d . . . . .
F6 F 0.4283(4) 0.2686(2) 0.7811(3) 0.0487(14) Uani 0.6 1 d . . P A .
C34 C 0.4741(3) 0.6492(2) 0.7311(3) 0.0282(9) Uani 1 1 d . . . . .
H34 H 0.513253 0.681225 0.729698 0.034 Uiso 1 1 calc R . . . .
F1 F 0.4055(4) 0.1767(2) 0.8312(4) 0.1014(17) Uani 1 1 d . . . . .
C8 C 0.6859(3) 0.3719(2) 0.7444(3) 0.0320(10) Uani 1 1 d . . . . .
C2 C 0.6274(3) 0.4249(2) 0.8444(3) 0.0295(10) Uani 1 1 d . . . . .
C47 C 0.1964(3) 0.4423(2) 0.7703(3) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.1715(4) 0.5024(2) 0.4780(3) 0.0335(11) Uani 1 1 d . . . . .
C15 C 0.3948(3) 0.3262(2) 0.6070(3) 0.0313(10) Uani 1 1 d . . . . .
C48 C 0.3293(3) 0.3621(2) 0.8698(3) 0.0317(10) Uani 1 1 d . . . . .
H48A H 0.383388 0.337992 0.873988 0.038 Uiso 1 1 calc R . . . .
H48B H 0.349370 0.400238 0.899649 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5997(3) 0.3586(2) 0.6934(3) 0.0305(10) Uani 1 1 d . . . . .
H13 H 0.591009 0.336670 0.644795 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4518(4) 0.7701(2) 0.7985(3) 0.0380(12) Uani 1 1 d . . . . .
H37A H 0.506395 0.766029 0.784308 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.458421 0.804198 0.835541 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.399948 0.776936 0.749104 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.3035(4) 0.3370(2) 0.5549(3) 0.0322(10) Uani 1 1 d . . . . .
C55 C 0.6492(4) 0.1346(2) 0.7311(4) 0.0414(12) Uani 1 1 d D U . . .
H55A H 0.593521 0.145593 0.741772 0.050 Uiso 0.5 1 calc R . P B 2
H55B H 0.694284 0.122500 0.783653 0.050 Uiso 0.5 1 calc R . P B 2
C7 C 0.6981(3) 0.4036(2) 0.8205(3) 0.0316(10) Uani 1 1 d . . . . .
H7 H 0.757838 0.410227 0.856133 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2417(4) 0.4527(3) 0.4863(3) 0.0354(11) Uani 1 1 d . . . . .
H21A H 0.302008 0.470659 0.497119 0.042 Uiso 1 1 calc R . . . .
H21B H 0.226013 0.429264 0.435287 0.042 Uiso 1 1 calc R . . . .
C24 C 0.0161(4) 0.5395(3) 0.4224(4) 0.0446(13) Uani 1 1 d . . . . .
H24 H -0.044547 0.533643 0.388583 0.054 Uiso 1 1 calc R . . . .
C3 C 0.6422(4) 0.4604(2) 0.9251(3) 0.0345(11) Uani 1 1 d . . . . .
F2 F 0.5543(5) 0.1545(3) 0.8658(4) 0.1080(19) Uani 1 1 d . . . . .
C33 C 0.4718(4) 0.5817(3) 0.5369(3) 0.0388(12) Uani 1 1 d . . . . .
H33A H 0.438651 0.543995 0.533519 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.509898 0.578839 0.502992 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.429100 0.614861 0.517729 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.5323(4) 0.5934(2) 0.6274(3) 0.0314(10) Uani 1 1 d . . . . .
C38 C 0.3555(4) 0.7231(2) 0.8714(4) 0.0425(13) Uani 1 1 d . . . . .
H38A H 0.300168 0.727893 0.824570 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.366671 0.759707 0.904415 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.348814 0.688959 0.904302 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.1173(4) 0.4331(2) 0.7898(4) 0.0380(12) Uani 1 1 d . . . . .
H46 H 0.099308 0.393608 0.798085 0.046 Uiso 1 1 calc R . . . .
C49 C 0.2693(4) 0.3275(3) 0.9073(3) 0.0389(12) Uani 1 1 d . . . . .
C23 C 0.0810(4) 0.4941(3) 0.4282(3) 0.0398(12) Uani 1 1 d . . . . .
H23 H 0.063389 0.457849 0.398329 0.048 Uiso 1 1 calc R . . . .
C19 C 0.2578(4) 0.2955(3) 0.4928(4) 0.0408(12) Uani 1 1 d . . . . .
H19 H 0.197917 0.303225 0.458222 0.049 Uiso 1 1 calc R . . . .
F3 F 0.4712(5) 0.1812(2) 0.7352(3) 0.112(2) Uani 1 1 d . . . . .
C32 C 0.6013(4) 0.5407(2) 0.6582(3) 0.0346(11) Uani 1 1 d . . . . .
H32A H 0.637272 0.547256 0.715377 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.641047 0.539157 0.625722 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.568619 0.502575 0.652702 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.0900(4) 0.5408(3) 0.7818(4) 0.0421(13) Uani 1 1 d . . . . .
H44 H 0.053844 0.573800 0.786367 0.050 Uiso 1 1 calc R . . . .
C27 C 0.1962(4) 0.5570(3) 0.5212(4) 0.0412(12) Uani 1 1 d . . . . .
H27 H 0.257016 0.563479 0.554433 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3915(4) 0.2307(2) 0.5360(4) 0.0453(13) Uani 1 1 d . . . . .
H17 H 0.420345 0.194517 0.529955 0.054 Uiso 1 1 calc R . . . .
C18 C 0.3028(5) 0.2425(3) 0.4834(4) 0.0475(14) Uani 1 1 d . . . . .
H18 H 0.273371 0.214824 0.441635 0.057 Uiso 1 1 calc R . . . .
C6 C 0.5908(4) 0.4282(3) 0.9763(4) 0.0467(14) Uani 1 1 d . . . . .
H6A H 0.526088 0.428169 0.945644 0.070 Uiso 1 1 calc GR . . . .
H6B H 0.602046 0.449701 1.027688 0.070 Uiso 1 1 calc GR . . . .
H6C H 0.612258 0.386777 0.987494 0.070 Uiso 1 1 calc GR . . . .
C4 C 0.6077(4) 0.5263(2) 0.9056(3) 0.0393(12) Uani 1 1 d . . . . .
H4A H 0.644554 0.547301 0.878906 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.612204 0.547053 0.956230 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.544807 0.525839 0.869547 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.4376(4) 0.2718(2) 0.5972(3) 0.0366(11) Uani 1 1 d . . . . .
H16 H 0.497176 0.263279 0.631889 0.044 Uiso 1 1 calc R . . . .
C39 C 0.5234(4) 0.6986(3) 0.9159(4) 0.0485(14) Uani 1 1 d . . . . .
H39A H 0.513670 0.662984 0.944831 0.073 Uiso 1 1 calc GR . . . .
H39B H 0.536409 0.733229 0.952562 0.073 Uiso 1 1 calc GR . . . .
H39C H 0.574358 0.691453 0.897103 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.7721(4) 0.3565(3) 0.7234(3) 0.0428(13) Uani 1 1 d . . . . .
C5 C 0.7446(4) 0.4626(3) 0.9787(4) 0.0473(14) Uani 1 1 d . . . . .
H5A H 0.766962 0.421674 0.993194 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.751906 0.485657 1.028218 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.778726 0.481938 0.947985 0.071 Uiso 1 1 calc GR . . . .
F4 F 0.5784(5) 0.2457(3) 0.8142(5) 0.121(2) Uani 1 1 d . . . . .
C25 C 0.0411(4) 0.5933(3) 0.4665(4) 0.0464(13) Uani 1 1 d . . . . .
H25 H -0.002664 0.623304 0.463239 0.056 Uiso 1 1 calc R . . . .
C45 C 0.0657(4) 0.4827(3) 0.7967(4) 0.0452(13) Uani 1 1 d . . . . .
H45 H 0.013860 0.476796 0.811592 0.054 Uiso 1 1 calc R . . . .
Cl01 Cl 0.6525(4) 0.0620(3) 0.7465(5) 0.0723(16) Uani 0.3 1 d D U P C 1
C31 C 0.5858(4) 0.6525(2) 0.6289(4) 0.0441(13) Uani 1 1 d . . . . .
H31A H 0.543517 0.686002 0.610115 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.621513 0.648283 0.593055 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.625957 0.660471 0.684463 0.066 Uiso 1 1 calc GR . . . .
C50 C 0.2240(5) 0.3575(3) 0.9526(4) 0.0576(16) Uani 1 1 d . . . . .
H50 H 0.234772 0.399037 0.963857 0.069 Uiso 1 1 calc R . . . .
C26 C 0.1309(5) 0.6023(3) 0.5153(4) 0.0490(14) Uani 1 1 d . . . . .
H26 H 0.148284 0.638757 0.544587 0.059 Uiso 1 1 calc R . . . .
C54 C 0.2562(4) 0.2651(3) 0.8941(4) 0.0483(14) Uani 1 1 d . . . . .
H54 H 0.287618 0.244018 0.864868 0.058 Uiso 1 1 calc R . . . .
C11 C 0.8370(6) 0.3179(4) 0.7924(4) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.845898 0.337231 0.844842 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.895098 0.314332 0.783948 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.811112 0.277898 0.791869 0.118 Uiso 1 1 calc GR . . . .
C53 C 0.1965(5) 0.2344(3) 0.9241(4) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.188597 0.192360 0.915520 0.076 Uiso 1 1 calc R . . . .
C12 C 0.7498(4) 0.3228(4) 0.6417(4) 0.0581(17) Uani 1 1 d . . . . .
H12A H 0.717808 0.285515 0.643942 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.805673 0.313415 0.631599 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.711612 0.348231 0.597699 0.087 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.7309(6) 0.1424(5) 0.6746(5) 0.145(3) Uani 0.5 1 d . U P C 1
C10 C 0.8200(5) 0.4165(4) 0.7159(5) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.779688 0.440718 0.671733 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.875172 0.407527 0.704211 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.835298 0.438813 0.767052 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.1623(6) 0.3267(4) 0.9821(6) 0.081(3) Uani 1 1 d . . . . .
H51 H 0.131115 0.347688 1.011580 0.097 Uiso 1 1 calc R . . . .
C52 C 0.1481(6) 0.2646(4) 0.9668(5) 0.073(2) Uani 1 1 d . . . . .
H52 H 0.106356 0.243508 0.985151 0.088 Uiso 1 1 calc R . . . .
F5 F 0.5461(6) 0.2728(5) 0.8866(5) 0.055(3) Uani 0.4 1 d . . P A 2
F8 F 0.3833(5) 0.2204(3) 0.7672(4) 0.0291(14) Uani 0.4 1 d . . P A .
O4 O -0.0336(4) 0.4226(4) 0.9539(4) 0.0270(15) Uani 0.5 1 d . . P D 3
Cl3 Cl 0.6816(6) 0.1864(5) 0.7038(8) 0.219(7) Uani 0.5 1 d . . P C 2
Cl1 Cl 0.6280(14) 0.0783(7) 0.6736(11) 0.396(9) Uani 0.7 1 d D U P C .
O3 O -0.0096(8) 0.4551(4) 0.9902(10) 0.072(3) Uani 0.5 1 d . . P E 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 S2 2.3236(11) . ?
Ru01 S1 2.3256(12) . ?
Ru01 O1 2.022(3) . ?
Ru01 O2 2.026(3) . ?
Ru01 N2 1.983(4) . ?
Ru01 N1 1.991(4) . ?
S2 C47 1.786(5) . ?
S2 C48 1.848(5) . ?
S1 C20 1.786(5) . ?
S1 C21 1.847(5) . ?
P1 F7 1.570(6) . ?
P1 F6 1.593(5) . ?
P1 F1 1.582(6) . ?
P1 F2 1.600(5) . ?
P1 F3 1.600(6) . ?
P1 F4 1.585(6) . ?
P1 F5 1.728(9) . ?
P1 F8 1.641(7) . ?
O1 C1 1.303(6) . ?
O2 C28 1.302(6) . ?
N2 C41 1.364(6) . ?
N2 C42 1.399(6) . ?
N1 C14 1.355(6) . ?
N1 C15 1.404(6) . ?
C41 C40 1.411(6) . ?
C41 C28 1.454(6) . ?
C29 C28 1.424(6) . ?
C29 C34 1.374(7) . ?
C29 C30 1.533(6) . ?
C1 C14 1.446(7) . ?
C1 C2 1.421(7) . ?
C40 H40 0.9300 . ?
C40 C35 1.373(7) . ?
C35 C36 1.524(6) . ?
C35 C34 1.432(6) . ?
C42 C43 1.403(7) . ?
C42 C47 1.415(7) . ?
C14 C13 1.425(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(7) . ?
C36 C37 1.530(7) . ?
C36 C38 1.535(7) . ?
C36 C39 1.535(8) . ?
F6 F8 1.238(9) . ?
C34 H34 0.9300 . ?
F1 F8 1.406(8) . ?
C8 C13 1.355(7) . ?
C8 C7 1.432(7) . ?
C8 C9 1.532(7) . ?
C2 C7 1.371(7) . ?
C2 C3 1.534(7) . ?
C47 C46 1.388(7) . ?
C22 C21 1.508(7) . ?
C22 C23 1.383(8) . ?
C22 C27 1.386(8) . ?
C15 C20 1.412(7) . ?
C15 C16 1.396(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.500(7) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 C19 1.393(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 Cl01 1.603(8) . ?
C55 Cl2 1.842(11) . ?
C55 Cl3 1.380(9) . ?
C55 Cl1 1.537(12) . ?
C7 H7 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.390(8) . ?
C24 C25 1.377(9) . ?
C3 C6 1.539(7) . ?
C3 C4 1.530(7) . ?
C3 C5 1.538(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C30 1.537(7) . ?
C30 C32 1.535(7) . ?
C30 C31 1.529(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.373(8) . ?
C49 C50 1.375(9) . ?
C49 C54 1.384(8) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.386(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.371(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.391(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(9) . ?
C17 C16 1.381(8) . ?
C18 H18 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C16 H16 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C9 C11 1.519(8) . ?
C9 C12 1.514(9) . ?
C9 C10 1.530(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
F4 F5 1.600(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(9) . ?
C45 H45 0.9300 . ?
Cl01 Cl1 1.229(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C50 H50 0.9300 . ?
C50 C51 1.394(10) . ?
C26 H26 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.375(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.380(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Cl2 Cl1 2.113(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.382(13) . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ru01 S1 85.20(4) . . ?
O1 Ru01 S2 94.85(10) . . ?
O1 Ru01 S1 164.61(9) . . ?
O1 Ru01 O2 87.43(13) . . ?
O2 Ru01 S2 164.69(9) . . ?
O2 Ru01 S1 96.58(10) . . ?
N2 Ru01 S2 84.77(11) . . ?
N2 Ru01 S1 104.53(11) . . ?
N2 Ru01 O1 90.79(14) . . ?
N2 Ru01 O2 80.06(14) . . ?
N2 Ru01 N1 166.82(16) . . ?
N1 Ru01 S2 105.29(11) . . ?
N1 Ru01 S1 85.09(12) . . ?
N1 Ru01 O1 80.04(15) . . ?
N1 Ru01 O2 90.01(14) . . ?
C47 S2 Ru01 96.64(17) . . ?
C47 S2 C48 100.5(2) . . ?
C48 S2 Ru01 111.26(16) . . ?
C20 S1 Ru01 96.69(17) . . ?
C20 S1 C21 101.4(2) . . ?
C21 S1 Ru01 111.97(18) . . ?
F7 P1 F6 91.1(3) . . ?
F7 P1 F1 89.2(4) . . ?
F7 P1 F2 90.1(3) . . ?
F7 P1 F3 177.1(4) . . ?
F7 P1 F4 93.2(4) . . ?
F7 P1 F8 109.4(4) . . ?
F6 P1 F2 178.6(4) . . ?
F6 P1 F3 89.5(3) . . ?
F6 P1 F5 77.8(4) . . ?
F6 P1 F8 45.0(3) . . ?
F1 P1 F6 90.5(3) . . ?
F1 P1 F2 88.8(3) . . ?
F1 P1 F3 88.0(4) . . ?
F1 P1 F4 177.5(4) . . ?
F1 P1 F5 125.0(4) . . ?
F1 P1 F8 51.7(3) . . ?
F2 P1 F3 89.3(3) . . ?
F2 P1 F5 103.5(4) . . ?
F2 P1 F8 133.9(4) . . ?
F3 P1 F5 144.2(5) . . ?
F3 P1 F8 69.2(4) . . ?
F4 P1 F6 90.3(3) . . ?
F4 P1 F2 90.3(4) . . ?
F4 P1 F3 89.6(4) . . ?
F4 P1 F5 57.5(4) . . ?
F4 P1 F8 128.0(4) . . ?
F8 P1 F5 118.0(4) . . ?
C1 O1 Ru01 110.8(3) . . ?
C28 O2 Ru01 110.1(3) . . ?
C41 N2 Ru01 112.1(3) . . ?
C41 N2 C42 126.6(4) . . ?
C42 N2 Ru01 120.8(3) . . ?
C14 N1 Ru01 111.7(3) . . ?
C14 N1 C15 126.9(4) . . ?
C15 N1 Ru01 121.0(3) . . ?
N2 C41 C40 128.2(4) . . ?
N2 C41 C28 111.9(4) . . ?
C40 C41 C28 119.8(4) . . ?
C28 C29 C30 120.2(4) . . ?
C34 C29 C28 116.6(4) . . ?
C34 C29 C30 123.1(4) . . ?
O1 C1 C14 117.6(4) . . ?
O1 C1 C2 121.7(4) . . ?
C2 C1 C14 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C35 C40 C41 120.5(4) . . ?
C35 C40 H40 119.7 . . ?
C40 C35 C36 123.0(4) . . ?
C40 C35 C34 118.1(4) . . ?
C34 C35 C36 118.8(4) . . ?
N2 C42 C43 124.8(4) . . ?
N2 C42 C47 116.4(4) . . ?
C43 C42 C47 118.6(4) . . ?
N1 C14 C1 112.9(4) . . ?
N1 C14 C13 128.0(4) . . ?
C13 C14 C1 119.1(4) . . ?
O2 C28 C41 118.1(4) . . ?
O2 C28 C29 122.2(4) . . ?
C29 C28 C41 119.7(4) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C35 C36 C37 112.1(4) . . ?
C35 C36 C38 111.8(4) . . ?
C35 C36 C39 107.7(4) . . ?
C37 C36 C38 107.3(4) . . ?
C37 C36 C39 108.6(5) . . ?
C38 C36 C39 109.3(5) . . ?
F8 F6 P1 69.6(4) . . ?
C29 C34 C35 124.9(4) . . ?
C29 C34 H34 117.6 . . ?
C35 C34 H34 117.6 . . ?
F8 F1 P1 66.3(4) . . ?
C13 C8 C7 119.2(4) . . ?
C13 C8 C9 123.1(5) . . ?
C7 C8 C9 117.7(5) . . ?
C1 C2 C3 120.3(4) . . ?
C7 C2 C1 116.3(5) . . ?
C7 C2 C3 123.4(5) . . ?
C42 C47 S2 118.7(4) . . ?
C46 C47 S2 120.4(4) . . ?
C46 C47 C42 120.8(4) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 C27 118.8(5) . . ?
C27 C22 C21 120.6(5) . . ?
N1 C15 C20 116.2(4) . . ?
C16 C15 N1 124.9(5) . . ?
C16 C15 C20 118.6(5) . . ?
S2 C48 H48A 109.8 . . ?
S2 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 S2 109.4(3) . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C14 C13 H13 120.0 . . ?
C8 C13 C14 120.0(5) . . ?
C8 C13 H13 120.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C20 S1 119.6(4) . . ?
C19 C20 S1 119.2(4) . . ?
C19 C20 C15 121.0(5) . . ?
H55A C55 H55B 107.2 . . ?
Cl01 C55 Cl2 100.9(5) . . ?
Cl3 C55 H55A 108.0 . . ?
Cl3 C55 H55B 108.0 . . ?
Cl3 C55 Cl1 117.3(11) . . ?
Cl1 C55 H55A 108.0 . . ?
Cl1 C55 H55B 108.0 . . ?
Cl1 C55 Cl01 46.0(8) . . ?
Cl1 C55 Cl2 76.8(8) . . ?
C8 C7 H7 117.8 . . ?
C2 C7 C8 124.3(5) . . ?
C2 C7 H7 117.8 . . ?
S1 C21 H21A 110.0 . . ?
S1 C21 H21B 110.0 . . ?
C22 C21 S1 108.4(3) . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.5(5) . . ?
C2 C3 C6 109.7(4) . . ?
C2 C3 C5 111.3(4) . . ?
C4 C3 C2 110.1(4) . . ?
C4 C3 C6 110.1(5) . . ?
C4 C3 C5 108.2(5) . . ?
C5 C3 C6 107.5(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
C29 C30 C33 110.2(4) . . ?
C29 C30 C32 109.9(4) . . ?
C32 C30 C33 109.7(4) . . ?
C31 C30 C29 111.1(4) . . ?
C31 C30 C33 107.3(4) . . ?
C31 C30 C32 108.5(4) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.5(5) . . ?
C45 C46 H46 120.3 . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 C54 119.0(6) . . ?
C54 C49 C48 120.2(5) . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 H19 120.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 H44 119.3 . . ?
C22 C27 H27 119.7 . . ?
C22 C27 C26 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C9 C8 109.6(5) . . ?
C11 C9 C10 109.1(6) . . ?
C12 C9 C8 112.3(5) . . ?
C12 C9 C11 109.6(6) . . ?
C12 C9 C10 107.6(5) . . ?
C10 C9 C8 108.5(5) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 F4 F5 65.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.7 . . ?
Cl1 Cl01 C55 64.2(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(7) . . ?
C51 C50 H50 119.4 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(7) . . ?
C53 C54 H54 120.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C54 C53 H53 119.3 . . ?
C54 C53 C52 121.3(7) . . ?
C52 C53 H53 119.3 . . ?
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 . . ?
C55 Cl2 Cl1 45.1(4) . . ?
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 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
F4 F5 P1 56.7(4) . . ?
F6 F8 P1 65.4(4) . . ?
F6 F8 F1 116.9(6) . . ?
F1 F8 P1 62.0(4) . . ?
C55 Cl1 Cl2 58.1(6) . . ?
Cl01 Cl1 C55 69.8(8) . . ?
Cl01 Cl1 Cl2 102.2(11) . . ?

_olex2_date_sample_data_collection 2019-04-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# 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_ruox2lt
_database_code_depnum_ccdc_archive 'CCDC 1899169'
loop_
_audit_author_name
_audit_author_address
'anannya saha'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 N2 O2 Ru S2, 2(B F4), O1.7'
_chemical_formula_sum            'C54 H62 B2 F8 N2 O3.70 Ru S2'
_chemical_formula_weight         1137.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N O S B F Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.1356(3)
_cell_length_b                   21.8710(3)
_cell_length_c                   16.8585(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.946(2)
_cell_angle_gamma                90
_cell_volume                     5245.92(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.0910
_cell_measurement_theta_min      2.7900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49031
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.236
_diffrn_reflns_theta_max         66.236
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00 108.00   1.00    2.00    --   26.08  38.00 120.00  137
  2  ω      1.00  81.00   1.00    2.00    --   26.08 -99.00-150.00   80
  3  ω    -12.00 102.00   1.00    2.00    --   26.08  57.00 -90.00  114
  4  ω    -12.00 102.00   1.00    2.00    --   26.08  57.00  30.00  114
  5  ω    -13.00 115.00   1.00    2.50    --   67.04 -45.00-180.00  128
  6  ω     12.00 116.00   1.00    2.50    --   67.04-111.00 -30.00  104
  7  ω     30.00 144.00   1.00    2.50    --   67.04  61.00-150.00  114
  8  ω    100.00 152.00   1.00    2.50    --   67.04 111.00-150.00   52
  9  ω    100.00 152.00   1.00    2.50    --   67.04 111.00 120.00   52
 10  ω     30.00 144.00   1.00    2.50    --   67.04  61.00 -30.00  114
 11  ω     19.00 158.00   1.00    2.50    --  108.00 -89.00 -90.00  139
 12  ω    101.00 178.00   1.00    2.50    --  108.00 104.00 150.00   77
 13  ω     69.00 178.00   1.00    2.50    --  108.00  54.00  30.00  109
 14  ω     28.00 158.00   1.00    2.50    --  108.00 -43.00   0.00  130
 15  ω     23.00 151.00   1.00    2.50    --  108.00 -77.00-150.00  128
 16  ω     25.00 178.00   1.00    2.50    --  108.00  21.00   0.00  153
 17  ω     28.00 125.00   1.00    2.50    --  108.00-132.00 124.67   97
 18  ω     21.00 113.00   1.00    2.50    --  108.00-104.00  60.00   92
 19  ω     23.00 151.00   1.00    2.50    --  108.00 -77.00  90.00  128
 20  ω     65.00 178.00   1.00    2.50    --  108.00  77.00 109.94  113
 21  ω     31.00 147.00   1.00    2.50    --  108.00 -54.00-150.00  116
 22  ω     21.00 113.00   1.00    2.50    --  108.00-104.00 150.00   92
 23  ω     21.00 113.00   1.00    2.50    --  108.00-104.00  30.00   92
 24  ω     29.00 145.00   1.00    2.50    --  108.00 -65.00  90.00  116
 25  ω     65.00 178.00   1.00    2.50    --  108.00  77.00  71.31  113
 26  ω     69.00 178.00   1.00    2.50    --  108.00  54.00 -60.00  109
 27  ω    101.00 178.00   1.00    2.50    --  108.00 104.00 120.00   77
 28  ω     86.00 178.00   1.00    2.50    --  108.00 138.00  90.00   92
 29  ω     28.00 123.00   1.00    2.50    --  108.00-129.00 -14.59   95
 30  ω     23.00 151.00   1.00    2.50    --  108.00 -77.00  90.00  128
 31  ω    -50.00  64.00   1.00    2.00    --   26.08 -57.00  90.00  114
 32  ω    -17.00 111.00   1.00    2.00    --   26.08  77.00 150.00  128
 33  ω    -50.00  64.00   1.00    2.00    --   26.08 -57.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0546655000
_diffrn_orient_matrix_UB_12      -0.0082740000
_diffrn_orient_matrix_UB_13      -0.0614409000
_diffrn_orient_matrix_UB_21      -0.0848324000
_diffrn_orient_matrix_UB_22      0.0251081000
_diffrn_orient_matrix_UB_23      -0.0725616000
_diffrn_orient_matrix_UB_31      0.0394796000
_diffrn_orient_matrix_UB_32      0.0652392000
_diffrn_orient_matrix_UB_33      0.0202034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8587
_reflns_number_total             9133
_reflns_odcompleteness_completeness 97.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.052
_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)+(0.1404P)²+33.2039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2324
_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
 C25-C24
 1.38 with sigma of 0.02
 C27-C22
 1.38 with sigma of 0.02
3. Rigid bond restraints
 C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 B2, C22, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F4 \\sim F3 \\sim F1 \\sim F2 \\sim B1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C24 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C22 \\sim C27: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: F9(0.5) F6(0.5) O4(0.7)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C34(H34), C13(H13), C40(H40), C46(H46), C45(H45), C16(H16), C19(H19),
 C50(H50), C43(H43), C18(H18), C51(H51), C17(H17), C44(H44), C54(H54), C52(H52),
  C53(H53), C23(H23), C27(H27), C26(H26), C25(H25), C24(H24)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,
 H39C), C10(H10A,H10B,H10C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C33(H33A,
 H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.35001(3) 0.43659(2) 0.70168(2) 0.02184(18) Uani 1 1 d . . . . .
S2 S 0.23880(9) 0.40403(7) 0.57581(8) 0.0252(3) Uani 1 1 d . . . . .
S1 S 0.25918(10) 0.38548(7) 0.76691(9) 0.0323(4) Uani 1 1 d . . . . .
O1 O 0.4096(2) 0.50067(17) 0.6485(2) 0.0213(8) Uani 1 1 d . . . . .
O2 O 0.4671(3) 0.44579(19) 0.8061(2) 0.0274(9) Uani 1 1 d . . . . .
N1 N 0.2981(3) 0.5122(2) 0.7343(3) 0.0234(10) Uani 1 1 d . . . . .
N2 N 0.4301(3) 0.3704(2) 0.6809(3) 0.0258(10) Uani 1 1 d . . . . .
C1 C 0.4136(4) 0.5529(3) 0.6861(3) 0.0210(11) Uani 1 1 d . . . . .
C2 C 0.4736(4) 0.6009(2) 0.6785(3) 0.0218(11) Uani 1 1 d . . . . .
C14 C 0.3529(4) 0.5618(2) 0.7364(4) 0.0223(11) Uani 1 1 d . . . . .
C7 C 0.4767(4) 0.6519(3) 0.7264(4) 0.0241(11) Uani 1 1 d . . . . .
H7 H 0.516637 0.683296 0.723013 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4233(4) 0.6609(3) 0.7814(3) 0.0247(11) Uani 1 1 d . . . . .
C29 C 0.6328(4) 0.4327(3) 0.8495(4) 0.0332(14) Uani 1 1 d . . . . .
C34 C 0.7027(4) 0.4064(3) 0.8276(4) 0.0325(13) Uani 1 1 d . . . . .
H34 H 0.764207 0.412673 0.863147 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6883(4) 0.3691(3) 0.7529(4) 0.0302(13) Uani 1 1 d . . . . .
C41 C 0.5226(4) 0.3792(3) 0.7229(4) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.4720(4) 0.5812(3) 0.5309(4) 0.0294(12) Uani 1 1 d . . . . .
H6A H 0.440696 0.542656 0.527813 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.510099 0.580064 0.495578 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.426123 0.613169 0.512047 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.3604(4) 0.6159(3) 0.7840(3) 0.0247(11) Uani 1 1 d . . . . .
H13 H 0.322947 0.621197 0.817220 0.030 Uiso 1 1 calc R . . . .
C40 C 0.5997(4) 0.3550(3) 0.7040(4) 0.0292(12) Uani 1 1 d . . . . .
H40 H 0.589284 0.329385 0.657718 0.035 Uiso 1 1 calc R . . . .
C47 C 0.2995(4) 0.3365(3) 0.5639(4) 0.0282(12) Uani 1 1 d . . . . .
C3 C 0.5348(4) 0.5936(3) 0.6227(4) 0.0254(12) Uani 1 1 d . . . . .
C9 C 0.4433(4) 0.7167(3) 0.8386(4) 0.0294(12) Uani 1 1 d . . . . .
C42 C 0.3900(4) 0.3247(3) 0.6203(4) 0.0296(12) Uani 1 1 d . . . . .
C15 C 0.2217(4) 0.5094(3) 0.7639(4) 0.0326(14) Uani 1 1 d . . . . .
C28 C 0.5388(4) 0.4214(3) 0.7936(4) 0.0306(13) Uani 1 1 d . . . . .
C49 C 0.1713(4) 0.5007(3) 0.4715(4) 0.0321(13) Uani 1 1 d . . . . .
C11 C 0.4469(5) 0.7747(3) 0.7887(4) 0.0349(14) Uani 1 1 d . . . . .
H11A H 0.493493 0.769811 0.762174 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.463019 0.809066 0.826272 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.386613 0.781458 0.746246 0.052 Uiso 1 1 calc GR . . . .
C46 C 0.2531(4) 0.2939(3) 0.5025(4) 0.0343(14) Uani 1 1 d . . . . .
H46 H 0.193738 0.302461 0.464087 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1959(4) 0.4510(3) 0.7827(4) 0.0349(14) Uani 1 1 d . . . . .
C5 C 0.6045(4) 0.5403(3) 0.6561(4) 0.0297(12) Uani 1 1 d . . . . .
H5A H 0.638125 0.546046 0.715222 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.648104 0.539166 0.626102 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.570445 0.502378 0.647856 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.2961(5) 0.2388(3) 0.4994(5) 0.0411(16) Uani 1 1 d . . . . .
H45 H 0.265688 0.210223 0.458285 0.049 Uiso 1 1 calc R . . . .
C16 C 0.1669(5) 0.5587(3) 0.7690(5) 0.0390(16) Uani 1 1 d . . . . .
H16 H 0.181871 0.597686 0.755358 0.047 Uiso 1 1 calc R . . . .
C36 C 0.7762(4) 0.3500(3) 0.7339(4) 0.0348(14) Uani 1 1 d . . . . .
C48 C 0.2419(4) 0.4504(3) 0.4854(4) 0.0321(13) Uani 1 1 d . . . . .
H48A H 0.304187 0.467478 0.497002 0.039 Uiso 1 1 calc R . . . .
H48B H 0.227033 0.425120 0.435307 0.039 Uiso 1 1 calc R . . . .
C21 C 0.3282(5) 0.3632(3) 0.8757(4) 0.0373(15) Uani 1 1 d . . . . .
H21A H 0.373933 0.394582 0.902415 0.045 Uiso 1 1 calc R . . . .
H21B H 0.287278 0.357520 0.908604 0.045 Uiso 1 1 calc R . . . .
C19 C 0.1176(5) 0.4432(4) 0.8077(5) 0.0496(19) Uani 1 1 d . . . . .
H19 H 0.100933 0.404389 0.820349 0.059 Uiso 1 1 calc R . . . .
C50 C 0.0776(4) 0.4896(4) 0.4247(4) 0.0412(16) Uani 1 1 d . . . . .
H50 H 0.059729 0.451511 0.400049 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5910(5) 0.6515(3) 0.6231(5) 0.0374(15) Uani 1 1 d . . . . .
H4A H 0.548849 0.685511 0.604536 0.056 Uiso 1 1 calc GR . . . .
H4B H 0.626200 0.646367 0.585722 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.633466 0.659172 0.679236 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.3689(6) 0.7265(3) 0.8795(5) 0.0492(19) Uani 1 1 d . . . . .
H12A H 0.307810 0.727162 0.836680 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.380147 0.764734 0.909276 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.371932 0.693816 0.918343 0.074 Uiso 1 1 calc GR . . . .
C43 C 0.4314(5) 0.2677(3) 0.6179(4) 0.0365(14) Uani 1 1 d . . . . .
H43 H 0.490114 0.258350 0.656883 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0650(5) 0.4937(4) 0.8135(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.012986 0.488830 0.830374 0.066 Uiso 1 1 calc R . . . .
C51 C 0.0105(5) 0.5349(4) 0.4143(5) 0.0499(19) Uani 1 1 d . . . . .
H51 H -0.051984 0.526940 0.382841 0.060 Uiso 1 1 calc R . . . .
C17 C 0.0888(5) 0.5502(4) 0.7946(5) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.052917 0.583739 0.798713 0.061 Uiso 1 1 calc R . . . .
C44 C 0.3843(5) 0.2258(3) 0.5570(5) 0.0427(16) Uani 1 1 d . . . . .
H44 H 0.412085 0.188188 0.554631 0.051 Uiso 1 1 calc R . . . .
C31 C 0.6166(5) 0.5379(3) 0.9019(4) 0.0419(16) Uani 1 1 d . . . . .
H31A H 0.651139 0.554981 0.868919 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.626605 0.562304 0.951562 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.550788 0.537415 0.869092 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.1963(6) 0.5579(3) 0.5055(5) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.258630 0.566710 0.536749 0.064 Uiso 1 1 calc R . . . .
C32 C 0.6001(7) 0.4461(4) 0.9855(5) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.533432 0.450446 0.958453 0.082 Uiso 1 1 calc GR . . . .
H32B H 0.619802 0.468034 1.037947 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.615471 0.403580 0.996101 0.082 Uiso 1 1 calc GR . . . .
C39 C 0.8285(6) 0.4066(4) 0.7219(5) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.786171 0.432688 0.680206 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.879413 0.394714 0.703492 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.852905 0.428298 0.774420 0.080 Uiso 1 1 calc GR . . . .
F7 F 0.5555(5) 0.1539(4) 0.6848(5) 0.121(3) Uani 1 1 d . . . . .
C10 C 0.5392(5) 0.7076(3) 0.9073(4) 0.0445(17) Uani 1 1 d . . . . .
H10A H 0.537353 0.671922 0.939935 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.554209 0.742746 0.943482 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.586356 0.702263 0.881544 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.0360(6) 0.5913(4) 0.4502(5) 0.055(2) Uani 1 1 d . . . . .
H52 H -0.009078 0.621302 0.445347 0.066 Uiso 1 1 calc R . . . .
C37 C 0.7516(5) 0.3122(4) 0.6533(5) 0.0497(18) Uani 1 1 d . . . . .
H37A H 0.717243 0.276405 0.658672 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.808276 0.300074 0.644103 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.713668 0.336191 0.606370 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.6506(5) 0.4719(4) 0.9280(4) 0.0422(17) Uani 1 1 d . . . . .
C38 C 0.8385(6) 0.3109(5) 0.8074(5) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.858645 0.334930 0.858032 0.090 Uiso 1 1 calc GR . . . .
H38B H 0.892460 0.296974 0.794849 0.090 Uiso 1 1 calc GR . . . .
H38C H 0.803361 0.276231 0.815190 0.090 Uiso 1 1 calc GR . . . .
C53 C 0.1275(7) 0.6023(4) 0.4928(6) 0.068(3) Uani 1 1 d . . . . .
H53 H 0.145263 0.641284 0.514406 0.082 Uiso 1 1 calc R . . . .
C33 C 0.7569(5) 0.4763(5) 0.9785(5) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.780097 0.436818 1.001017 0.103 Uiso 1 1 calc GR . . . .
H33B H 0.767114 0.504927 1.023869 0.103 Uiso 1 1 calc GR . . . .
H33C H 0.789632 0.489831 0.941869 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.3760(8) 0.3053(5) 0.8703(6) 0.069(2) Uani 1 1 d D U . . .
F5 F 0.6455(8) 0.1212(7) 0.8110(7) 0.195(6) Uani 1 1 d . . . . .
F9 F 0.7128(6) 0.1369(9) 0.7117(7) 0.096(5) Uani 0.5 1 d . . P . .
C23 C 0.3195(10) 0.2519(5) 0.8642(6) 0.090(4) Uani 1 1 d . . . . .
H23 H 0.259414 0.252523 0.867562 0.108 Uiso 1 1 calc R . . . .
C27 C 0.4706(8) 0.3020(5) 0.8688(6) 0.078(3) Uani 1 1 d D U . . .
H27 H 0.508043 0.336821 0.877674 0.094 Uiso 1 1 calc R . . . .
F6 F 0.6584(11) 0.0816(9) 0.6981(15) 0.158(10) Uani 0.5 1 d . . P . .
B2 B 0.6459(11) 0.1380(9) 0.7339(13) 0.121(8) Uani 1 1 d . U . . .
F8 F 0.6658(13) 0.2035(11) 0.7633(15) 0.294(9) Uani 1 1 d . U . . .
C26 C 0.5049(7) 0.2457(6) 0.8538(6) 0.078(3) Uani 1 1 d . U . . .
H26 H 0.563277 0.243829 0.846884 0.093 Uiso 1 1 calc R . . . .
C25 C 0.4565(10) 0.1954(6) 0.8491(9) 0.098(4) Uani 1 1 d D U . . .
H25 H 0.483434 0.158109 0.843680 0.118 Uiso 1 1 calc R . . . .
C24 C 0.3666(10) 0.1963(6) 0.8521(8) 0.096(3) Uani 1 1 d D U . . .
H24 H 0.334246 0.159498 0.846005 0.115 Uiso 1 1 calc R . . . .
B1 B 0.1404(14) 0.2625(11) 0.9649(12) 0.104(5) Uani 1 1 d . U . . .
F1 F 0.1780(16) 0.2177(10) 0.9272(14) 0.295(9) Uani 1 1 d . U . . .
F4 F 0.1100(5) 0.3061(3) 0.9433(5) 0.0819(18) Uani 1 1 d . U . . .
F2 F 0.0833(15) 0.2538(10) 1.0105(13) 0.279(8) Uani 1 1 d . U . . .
F3 F 0.2162(18) 0.3005(11) 1.0111(15) 0.314(9) Uani 1 1 d . U . . .
O3 O 0.5112(5) 0.0911(3) 0.4854(4) 0.0504(15) Uani 1 1 d . . . . .
O4 O 0.5093(8) 0.0628(8) 0.5142(9) 0.124(7) Uani 0.7 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 S2 2.3252(13) . ?
Ru01 S1 2.3195(14) . ?
Ru01 O1 2.034(4) . ?
Ru01 O2 2.038(4) . ?
Ru01 N1 1.987(5) . ?
Ru01 N2 1.995(5) . ?
S2 C47 1.788(6) . ?
S2 C48 1.844(6) . ?
S1 C20 1.792(7) . ?
S1 C21 1.840(6) . ?
O1 C1 1.297(7) . ?
O2 C28 1.290(7) . ?
N1 C14 1.359(7) . ?
N1 C15 1.409(7) . ?
N2 C41 1.350(8) . ?
N2 C42 1.410(8) . ?
C1 C2 1.422(8) . ?
C1 C14 1.461(8) . ?
C2 C7 1.368(8) . ?
C2 C3 1.537(7) . ?
C14 C13 1.412(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.437(8) . ?
C8 C13 1.381(8) . ?
C8 C9 1.520(8) . ?
C29 C34 1.361(9) . ?
C29 C28 1.435(9) . ?
C29 C30 1.521(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.453(9) . ?
C35 C40 1.349(9) . ?
C35 C36 1.529(8) . ?
C41 C40 1.413(8) . ?
C41 C28 1.460(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C3 1.539(8) . ?
C13 H13 0.9300 . ?
C40 H40 0.9300 . ?
C47 C42 1.399(9) . ?
C47 C46 1.391(8) . ?
C3 C5 1.545(8) . ?
C3 C4 1.525(8) . ?
C9 C11 1.534(9) . ?
C9 C12 1.522(9) . ?
C9 C10 1.530(9) . ?
C42 C43 1.401(9) . ?
C15 C20 1.403(10) . ?
C15 C16 1.381(10) . ?
C49 C48 1.495(9) . ?
C49 C50 1.389(9) . ?
C49 C54 1.375(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.378(10) . ?
C20 C19 1.398(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.387(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(9) . ?
C36 C39 1.521(11) . ?
C36 C37 1.524(10) . ?
C36 C38 1.536(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.476(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.385(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.385(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.381(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.355(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.370(13) . ?
C17 H17 0.9300 . ?
C44 H44 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.545(10) . ?
C54 H54 0.9300 . ?
C54 C53 1.386(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C30 1.533(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
F7 B2 1.380(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.347(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C30 C33 1.546(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C53 H53 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 C23 1.432(14) . ?
C22 C27 1.443(13) . ?
F5 B2 1.35(2) . ?
F9 F6 1.44(2) . ?
F9 B2 1.19(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.458(18) . ?
C27 H27 0.9300 . ?
C27 C26 1.392(16) . ?
F6 B2 1.41(3) . ?
B2 F8 1.51(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.310(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(14) . ?
C24 H24 0.9300 . ?
B1 F1 1.39(3) . ?
B1 F4 1.07(2) . ?
B1 F2 1.35(2) . ?
B1 F3 1.41(3) . ?
F4 F2 1.75(2) . ?
F4 F3 1.63(2) . ?
O3 O4 0.792(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru01 S2 85.61(5) . . ?
O1 Ru01 S2 95.77(11) . . ?
O1 Ru01 S1 164.84(11) . . ?
O1 Ru01 O2 85.80(16) . . ?
O2 Ru01 S2 164.62(12) . . ?
O2 Ru01 S1 96.88(12) . . ?
N1 Ru01 S2 106.02(13) . . ?
N1 Ru01 S1 85.17(14) . . ?
N1 Ru01 O1 79.93(17) . . ?
N1 Ru01 O2 89.33(17) . . ?
N1 Ru01 N2 166.92(19) . . ?
N2 Ru01 S2 84.91(14) . . ?
N2 Ru01 S1 103.14(14) . . ?
N2 Ru01 O1 92.02(17) . . ?
N2 Ru01 O2 79.75(18) . . ?
C47 S2 Ru01 96.7(2) . . ?
C47 S2 C48 101.7(3) . . ?
C48 S2 Ru01 111.8(2) . . ?
C20 S1 Ru01 96.8(2) . . ?
C20 S1 C21 102.4(3) . . ?
C21 S1 Ru01 111.9(2) . . ?
C1 O1 Ru01 110.1(3) . . ?
C28 O2 Ru01 110.5(4) . . ?
C14 N1 Ru01 112.1(3) . . ?
C14 N1 C15 126.3(5) . . ?
C15 N1 Ru01 120.8(4) . . ?
C41 N2 Ru01 112.8(4) . . ?
C41 N2 C42 126.5(5) . . ?
C42 N2 Ru01 120.3(4) . . ?
O1 C1 C2 122.1(5) . . ?
O1 C1 C14 117.9(5) . . ?
C2 C1 C14 120.0(5) . . ?
C1 C2 C3 121.0(5) . . ?
C7 C2 C1 116.3(5) . . ?
C7 C2 C3 122.6(5) . . ?
N1 C14 C1 112.1(5) . . ?
N1 C14 C13 127.9(5) . . ?
C13 C14 C1 119.8(5) . . ?
C2 C7 H7 117.3 . . ?
C2 C7 C8 125.4(5) . . ?
C8 C7 H7 117.3 . . ?
C7 C8 C9 119.1(5) . . ?
C13 C8 C7 117.9(5) . . ?
C13 C8 C9 122.8(5) . . ?
C34 C29 C28 115.9(6) . . ?
C34 C29 C30 123.4(6) . . ?
C28 C29 C30 120.7(6) . . ?
C29 C34 H34 117.5 . . ?
C29 C34 C35 124.9(6) . . ?
C35 C34 H34 117.5 . . ?
C34 C35 C36 116.8(5) . . ?
C40 C35 C34 118.8(5) . . ?
C40 C35 C36 124.4(6) . . ?
N2 C41 C40 128.0(5) . . ?
N2 C41 C28 112.0(5) . . ?
C40 C41 C28 119.9(5) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
C14 C13 H13 119.9 . . ?
C8 C13 C14 120.1(5) . . ?
C8 C13 H13 119.9 . . ?
C35 C40 C41 120.2(6) . . ?
C35 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C47 S2 119.8(5) . . ?
C46 C47 S2 119.2(5) . . ?
C46 C47 C42 120.7(6) . . ?
C2 C3 C6 109.8(4) . . ?
C2 C3 C5 109.5(5) . . ?
C6 C3 C5 110.1(5) . . ?
C4 C3 C2 111.3(5) . . ?
C4 C3 C6 107.6(5) . . ?
C4 C3 C5 108.4(5) . . ?
C8 C9 C11 110.6(5) . . ?
C8 C9 C12 112.5(5) . . ?
C8 C9 C10 107.9(5) . . ?
C12 C9 C11 107.6(5) . . ?
C12 C9 C10 109.5(6) . . ?
C10 C9 C11 108.7(5) . . ?
C47 C42 N2 116.2(5) . . ?
C47 C42 C43 119.2(6) . . ?
C43 C42 N2 124.4(6) . . ?
C20 C15 N1 116.4(6) . . ?
C16 C15 N1 124.8(6) . . ?
C16 C15 C20 118.6(6) . . ?
O2 C28 C29 121.5(6) . . ?
O2 C28 C41 118.6(5) . . ?
C29 C28 C41 119.9(5) . . ?
C50 C49 C48 119.8(6) . . ?
C54 C49 C48 121.6(6) . . ?
C54 C49 C50 118.5(7) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 H46 120.4 . . ?
C15 C20 S1 119.4(5) . . ?
C19 C20 S1 119.9(6) . . ?
C19 C20 C15 120.6(7) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.5(6) . . ?
C44 C45 H45 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C35 C36 C38 108.8(5) . . ?
C39 C36 C35 109.5(6) . . ?
C39 C36 C37 107.7(6) . . ?
C39 C36 C38 110.9(7) . . ?
C37 C36 C35 111.7(5) . . ?
C37 C36 C38 108.2(6) . . ?
S2 C48 H48A 110.0 . . ?
S2 C48 H48B 110.0 . . ?
C49 C48 S2 108.4(4) . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
S1 C21 H21A 110.4 . . ?
S1 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 S1 106.8(5) . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(7) . . ?
C18 C19 H19 120.3 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(7) . . ?
C51 C50 H50 119.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(6) . . ?
C44 C43 H43 120.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(7) . . ?
C52 C51 H51 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 H17 119.5 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44 119.6 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C49 C54 H54 120.4 . . ?
C49 C54 C53 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.7(8) . . ?
C53 C52 H52 120.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C30 C31 109.7(5) . . ?
C29 C30 C32 111.3(6) . . ?
C29 C30 C33 110.9(6) . . ?
C31 C30 C33 106.4(7) . . ?
C32 C30 C31 109.5(6) . . ?
C32 C30 C33 108.9(7) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C54 C53 H53 118.7 . . ?
C52 C53 C54 122.6(8) . . ?
C52 C53 H53 118.7 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C22 C21 114.2(10) . . ?
C23 C22 C27 122.0(11) . . ?
C27 C22 C21 123.7(8) . . ?
B2 F9 F6 64.3(14) . . ?
C22 C23 H23 123.8 . . ?
C22 C23 C24 112.4(13) . . ?
C24 C23 H23 123.8 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 C22 118.8(9) . . ?
C26 C27 H27 120.6 . . ?
B2 F6 F9 49.5(10) . . ?
F7 B2 F6 102.3(14) . . ?
F7 B2 F8 90.3(15) . . ?
F5 B2 F7 108.4(16) . . ?
F5 B2 F6 102.6(16) . . ?
F5 B2 F8 90.5(19) . . ?
F9 B2 F7 126.3(16) . . ?
F9 B2 F5 125.2(13) . . ?
F9 B2 F6 66(2) . . ?
F9 B2 F8 91.6(14) . . ?
F6 B2 F8 158(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.2(11) . . ?
C25 C26 H26 119.4 . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.6(12) . . ?
C24 C25 H25 119.2 . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.6(12) . . ?
C25 C24 H24 118.2 . . ?
F1 B1 F3 106.5(19) . . ?
F4 B1 F1 132.1(19) . . ?
F4 B1 F2 92.0(18) . . ?
F4 B1 F3 80.7(18) . . ?
F2 B1 F1 127(2) . . ?
F2 B1 F3 108.9(19) . . ?
B1 F4 F2 50.5(10) . . ?
B1 F4 F3 59.0(13) . . ?
F3 F4 F2 83.5(11) . . ?
B1 F2 F4 37.5(12) . . ?
B1 F3 F4 40.3(12) . . ?

_olex2_date_sample_data_collection 2019-04-09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_full_min 0.535

# start Validation Reply Form
_vrf_PLAT430_ruox2lt             
;
PROBLEM: Short Inter D...A Contact  O4       ..O4       .       2.79 Ang.
RESPONSE:  This oxygen atom is part of water solvent inside the crystal packing.The solvent molecule is highly disordered.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ruox2rt
_database_code_depnum_ccdc_archive 'CCDC 1936879'
loop_
_audit_author_name
_audit_author_address
'anannya saha'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 N2 O2 Ru S2, 2(B F4), O'
_chemical_formula_sum            'C54 H62 B2 F8 N2 O3 Ru S2'
_chemical_formula_weight         1125.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C N H O S B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.3134(5)
_cell_length_b                   22.0442(6)
_cell_length_c                   17.0690(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.040(3)
_cell_angle_gamma                90
_cell_volume                     5413.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15731
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.2240
_cell_measurement_theta_min      3.3470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37375
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.637
_diffrn_reflns_theta_max         66.637
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00 102.00   1.00    2.00    --   26.08  57.00  30.00  114
  2  ω      1.00  81.00   1.00    2.00    --   26.08 -99.00 -30.00   80
  3  ω      1.00  81.00   1.00    2.00    --   26.08 -99.00-120.00   80
  4  ω    -12.00 102.00   1.00    2.00    --   26.08  57.00 -90.00  114
  5  ω     57.00 150.00   1.00    8.00    --   67.04 178.00-180.00   93
  6  ω     30.00 144.00   1.00    8.00    --   67.04  61.00  60.00  114
  7  ω     57.00 150.00   1.00    8.00    --   67.04 178.00  90.00   93
  8  ω     20.00 147.00   1.00    8.00    --   67.04  45.00   0.00  127
  9  ω     20.00 147.00   1.00    8.00    --   67.04  45.00 -90.00  127
 10  ω     28.00 158.00   1.00    8.00    --  108.00 -43.00 120.00  130
 11  ω     23.00 151.00   1.00    8.00    --  108.00 -77.00   0.00  128
 12  ω     19.00 158.00   1.00    8.00    --  108.00 -89.00-120.00  139
 13  ω     29.00 145.00   1.00    8.00    --  108.00 -65.00 120.00  116
 14  ω     24.00 117.00   1.00    8.00    --  108.00-115.00   9.43   93
 15  ω     25.00 136.00   1.00    8.00    --  108.00  21.00 -30.00  111
 16  ω     86.00 178.00   1.00    8.00    --  108.00 138.00-180.00   92
 17  ω     21.00 113.00   1.00    8.00    --  108.00-104.00 120.00   92
 18  ω     25.00 136.00   1.00    8.00    --  108.00  21.00 -30.00  111
 19  ω     27.00  83.00   1.00    8.00    --  108.00 -21.00  60.00   56
 20  ω     72.00 125.00   1.00    8.00    --  108.00  54.00 120.00   53
 21  ω     60.00 108.00   1.00    8.00    --  108.00-104.00 -30.00   48
 22  ω     22.00  49.00   1.00    8.00    --  108.00-104.00 -30.00   27
 23  ω    126.00 152.00   1.00    8.00    --  108.00 138.00 -60.00   26
 24  ω    130.00 156.00   1.00    8.00    --  108.00 138.00-120.00   26
 25  ω     87.00 175.00   1.00    8.00    --  108.00  54.00 -30.00   88
 26  ω     48.00  94.00   1.00    8.00    --  108.00 -54.00  30.00   46
 27  ω     22.00 177.00   1.00    8.00    --  108.00  11.00 120.00  155
 28  ω    153.00 178.00   1.00    8.00    --  108.00  65.00-180.00   25
 29  ω     95.00 121.00   1.00    8.00    --  108.00  65.00  30.00   26
 30  ω     44.00 104.00   1.00    8.00    --  108.00 -94.00  61.89   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0494815000
_diffrn_orient_matrix_UB_12      -0.0070576000
_diffrn_orient_matrix_UB_13      -0.0643513000
_diffrn_orient_matrix_UB_21      -0.0883084000
_diffrn_orient_matrix_UB_22      0.0221069000
_diffrn_orient_matrix_UB_23      -0.0694307000
_diffrn_orient_matrix_UB_31      0.0350336000
_diffrn_orient_matrix_UB_32      0.0658828000
_diffrn_orient_matrix_UB_33      0.0163590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8606
_reflns_number_total             9396
_reflns_odcompleteness_completeness 97.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1372P)²+11.2071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2160
_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
 C26-C25
 1.4 with sigma of 0.02
 C25-C24
 1.33 with sigma of 0.02
 C24-C23
 1.38 with sigma of 0.02
 F7-B2
 1.44 with sigma of 0.02
 F6-B2
 1.4 with sigma of 0.02
 F5-B2
 1.4 with sigma of 0.02
 F8-B2
 1.5 with sigma of 0.02
 B2-F5
 1.44 with sigma of 0.02
 B2-F6
 1.4 with sigma of 0.02
 F1-B1
 1.4 with sigma of 0.02
 B2-F8
 1.4 with sigma of 0.02
 H21B-C21
 0.99 with sigma of 0.02
 B2-F16
 1.5 with sigma of 0.02
3. Rigid bond restraints
 F8, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F5 \\sim B2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F7 \\sim B2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
B2 \\sim F6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F6 \\sim F5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
B2 \\sim F7: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F7) = Uanis(F8) = Uanis(F5) = Uanis(F6)
Uanis(F6) = Uanis(F7) = Uanis(F8) = Uanis(F5) = Uanis(F16)
Uanis(F7) = Uanis(F8) = Uanis(F6) = Uanis(F5) = Uanis(F16)
Uanis(F7) = Uanis(F8) = Uanis(F5) = Uanis(F6) = Uanis(F16)
5. Others
 Fixed Sof: F5(0.5) F6(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C40(H40), C34(H34), C16(H16), C46(H46), C19(H19), C43(H43),
 C17(H17), C45(H45), C54(H54), C18(H18), C44(H44), C50(H50), C51(H51), C52(H52),
  C53(H53), C27(H27), C26(H26), C23(H23), C24(H24), C25(H25)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C31(H31A,H31B,H31C),
 C12(H12A,H12B,H12C), C5(H5A,H5B,H5C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C),
  C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.64769(2) 0.43823(2) 0.29828(2) 0.03899(17) Uani 1 1 d . . . . .
S2 S 0.75839(8) 0.40601(6) 0.42252(7) 0.0449(3) Uani 1 1 d . . . . .
S1 S 0.73735(9) 0.38754(6) 0.23366(8) 0.0517(3) Uani 1 1 d . . . . .
O1 O 0.5896(2) 0.50194(15) 0.3510(2) 0.0420(7) Uani 1 1 d . . . . .
O2 O 0.5320(2) 0.44613(17) 0.1955(2) 0.0489(8) Uani 1 1 d . . . . .
N1 N 0.6988(3) 0.51270(19) 0.2657(2) 0.0411(8) Uani 1 1 d . . . . .
N2 N 0.5694(3) 0.37234(19) 0.3196(3) 0.0454(9) Uani 1 1 d . . . . .
C2 C 0.5272(3) 0.6017(2) 0.3215(3) 0.0420(10) Uani 1 1 d . . . . .
C14 C 0.6448(3) 0.5617(2) 0.2632(3) 0.0393(10) Uani 1 1 d . . . . .
C7 C 0.5243(3) 0.6520(2) 0.2739(3) 0.0472(11) Uani 1 1 d . . . . .
H7 H 0.485285 0.683541 0.277135 0.057 Uiso 1 1 calc R . . . .
C1 C 0.5856(3) 0.5540(2) 0.3134(3) 0.0383(10) Uani 1 1 d . . . . .
C41 C 0.4774(4) 0.3814(2) 0.2772(3) 0.0462(11) Uani 1 1 d . . . . .
C8 C 0.5768(4) 0.6600(2) 0.2195(3) 0.0468(11) Uani 1 1 d . . . . .
C28 C 0.4610(4) 0.4220(3) 0.2074(3) 0.0490(11) Uani 1 1 d . . . . .
C29 C 0.3681(4) 0.4322(3) 0.1524(4) 0.0552(14) Uani 1 1 d . . . . .
C9 C 0.5558(4) 0.7160(3) 0.1623(4) 0.0566(13) Uani 1 1 d . . . . .
C47 C 0.6988(4) 0.3386(2) 0.4346(3) 0.0498(12) Uani 1 1 d . . . . .
C13 C 0.6370(3) 0.6159(2) 0.2161(3) 0.0454(11) Uani 1 1 d . . . . .
H13 H 0.673352 0.621049 0.182743 0.055 Uiso 1 1 calc R . . . .
C40 C 0.4018(4) 0.3568(3) 0.2974(3) 0.0521(12) Uani 1 1 d . . . . .
H40 H 0.412539 0.331987 0.343797 0.063 Uiso 1 1 calc R . . . .
C35 C 0.3138(4) 0.3704(3) 0.2476(4) 0.0544(13) Uani 1 1 d . . . . .
C34 C 0.2996(4) 0.4066(3) 0.1743(4) 0.0611(15) Uani 1 1 d . . . . .
H34 H 0.238697 0.412916 0.139263 0.073 Uiso 1 1 calc R . . . .
C15 C 0.7747(4) 0.5100(3) 0.2366(3) 0.0508(12) Uani 1 1 d . . . . .
C6 C 0.5294(5) 0.5829(3) 0.4679(4) 0.0630(15) Uani 1 1 d . . . . .
H6A H 0.561900 0.545267 0.470819 0.094 Uiso 1 1 calc GR . . . .
H6B H 0.491311 0.580482 0.502289 0.094 Uiso 1 1 calc GR . . . .
H6C H 0.573443 0.615277 0.487239 0.094 Uiso 1 1 calc GR . . . .
C42 C 0.6089(4) 0.3279(2) 0.3787(3) 0.0495(11) Uani 1 1 d . . . . .
C16 C 0.8290(4) 0.5594(3) 0.2319(4) 0.0615(15) Uani 1 1 d . . . . .
H16 H 0.814456 0.598167 0.245018 0.074 Uiso 1 1 calc R . . . .
C49 C 0.8287(4) 0.5011(3) 0.5273(3) 0.0569(13) Uani 1 1 d . . . . .
C3 C 0.4679(4) 0.5951(2) 0.3776(3) 0.0495(12) Uani 1 1 d . . . . .
C20 C 0.7997(4) 0.4525(3) 0.2179(4) 0.0540(13) Uani 1 1 d . . . . .
C48 C 0.7566(4) 0.4519(3) 0.5123(3) 0.0546(13) Uani 1 1 d . . . . .
H48A H 0.695617 0.469751 0.500837 0.065 Uiso 1 1 calc R . . . .
H48B H 0.770203 0.426492 0.561454 0.065 Uiso 1 1 calc R . . . .
C46 C 0.7448(4) 0.2969(3) 0.4943(4) 0.0635(15) Uani 1 1 d . . . . .
H46 H 0.803680 0.305453 0.532050 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5538(5) 0.7739(3) 0.2116(5) 0.0714(17) Uani 1 1 d . . . . .
H11A H 0.499196 0.773750 0.227186 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.552647 0.808736 0.177557 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.608140 0.775310 0.260829 0.107 Uiso 1 1 calc GR . . . .
C21 C 0.6691(5) 0.3652(3) 0.1256(4) 0.0642(15) Uani 1 1 d D . . . .
H21A H 0.624(5) 0.391(4) 0.108(5) 0.077 Uiso 1 1 d R . . . .
H21B H 0.711(4) 0.339(3) 0.103(4) 0.077 Uiso 1 1 d DR . . . .
C19 C 0.8772(5) 0.4457(4) 0.1937(5) 0.0726(19) Uani 1 1 d . . . . .
H19 H 0.894608 0.407174 0.182440 0.087 Uiso 1 1 calc R . . . .
C43 C 0.5686(5) 0.2712(3) 0.3817(4) 0.0639(15) Uani 1 1 d . . . . .
H43 H 0.510103 0.261884 0.343876 0.077 Uiso 1 1 calc R . . . .
C36 C 0.2273(4) 0.3502(3) 0.2669(4) 0.0660(16) Uani 1 1 d . . . . .
C17 C 0.9057(5) 0.5496(4) 0.2071(5) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.942958 0.582361 0.204809 0.092 Uiso 1 1 calc R . . . .
C45 C 0.7027(5) 0.2422(3) 0.4975(5) 0.0748(18) Uani 1 1 d . . . . .
H45 H 0.732637 0.213731 0.538029 0.090 Uiso 1 1 calc R . . . .
C30 C 0.3493(4) 0.4722(4) 0.0738(4) 0.0721(19) Uani 1 1 d . . . . .
C54 C 0.8068(6) 0.5576(3) 0.4928(6) 0.087(2) Uani 1 1 d . . . . .
H54 H 0.746021 0.566400 0.459294 0.105 Uiso 1 1 calc R . . . .
C4 C 0.4123(5) 0.6530(3) 0.3763(5) 0.0746(19) Uani 1 1 d . . . . .
H4A H 0.454171 0.686715 0.393823 0.112 Uiso 1 1 calc GR . . . .
H4B H 0.377943 0.648467 0.413602 0.112 Uiso 1 1 calc GR . . . .
H4C H 0.370050 0.660062 0.320806 0.112 Uiso 1 1 calc GR . . . .
C18 C 0.9271(5) 0.4942(4) 0.1865(5) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.976632 0.489326 0.167272 0.100 Uiso 1 1 calc R . . . .
C31 C 0.3820(5) 0.5364(4) 0.0994(5) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.347143 0.553333 0.131389 0.122 Uiso 1 1 calc GR . . . .
H31B H 0.372686 0.560670 0.050461 0.122 Uiso 1 1 calc GR . . . .
H31C H 0.446863 0.536015 0.132534 0.122 Uiso 1 1 calc GR . . . .
C44 C 0.6157(5) 0.2297(3) 0.4403(5) 0.0752(19) Uani 1 1 d . . . . .
H44 H 0.588628 0.192125 0.441823 0.090 Uiso 1 1 calc R . . . .
C12 C 0.6292(7) 0.7254(4) 0.1224(6) 0.099(3) Uani 1 1 d . . . . .
H12A H 0.688206 0.732767 0.164964 0.149 Uiso 1 1 calc GR . . . .
H12B H 0.612616 0.759527 0.085317 0.149 Uiso 1 1 calc GR . . . .
H12C H 0.633269 0.689701 0.091524 0.149 Uiso 1 1 calc GR . . . .
C5 C 0.3970(4) 0.5424(3) 0.3448(4) 0.0614(14) Uani 1 1 d . . . . .
H5A H 0.360660 0.549521 0.287385 0.092 Uiso 1 1 calc GR . . . .
H5B H 0.356643 0.540492 0.377187 0.092 Uiso 1 1 calc GR . . . .
H5C H 0.429839 0.504721 0.349738 0.092 Uiso 1 1 calc GR . . . .
C50 C 0.9194(5) 0.4892(4) 0.5745(4) 0.0763(19) Uani 1 1 d . . . . .
H50 H 0.935613 0.451262 0.598900 0.092 Uiso 1 1 calc R . . . .
C32 C 0.3985(8) 0.4464(5) 0.0182(5) 0.104(3) Uani 1 1 d . . . . .
H32A H 0.464232 0.445356 0.047983 0.156 Uiso 1 1 calc GR . . . .
H32B H 0.386089 0.471449 -0.030465 0.156 Uiso 1 1 calc GR . . . .
H32C H 0.376431 0.406008 0.001583 0.156 Uiso 1 1 calc GR . . . .
C51 C 0.9876(6) 0.5338(5) 0.5862(5) 0.094(3) Uani 1 1 d . . . . .
H51 H 1.048988 0.525222 0.618004 0.113 Uiso 1 1 calc R . . . .
C38 C 0.1669(6) 0.3117(5) 0.1943(6) 0.109(3) Uani 1 1 d . . . . .
H38A H 0.148353 0.335494 0.144121 0.164 Uiso 1 1 calc GR . . . .
H38B H 0.112737 0.298349 0.205510 0.164 Uiso 1 1 calc GR . . . .
H38C H 0.201699 0.277100 0.187470 0.164 Uiso 1 1 calc GR . . . .
C52 C 0.9650(7) 0.5888(5) 0.5521(6) 0.103(3) Uani 1 1 d . . . . .
H52 H 1.010609 0.618122 0.558613 0.124 Uiso 1 1 calc R . . . .
C10 C 0.4610(6) 0.7079(4) 0.0959(5) 0.094(3) Uani 1 1 d . . . . .
H10A H 0.465553 0.679472 0.054864 0.142 Uiso 1 1 calc GR . . . .
H10B H 0.439360 0.746177 0.069754 0.142 Uiso 1 1 calc GR . . . .
H10C H 0.418138 0.692771 0.121177 0.142 Uiso 1 1 calc GR . . . .
F2 F 0.4434(6) 0.1510(5) 0.3122(6) 0.214(5) Uani 1 1 d . . . . .
C39 C 0.2527(6) 0.3152(5) 0.3485(6) 0.102(3) Uani 1 1 d . . . . .
H39A H 0.295289 0.283185 0.348501 0.154 Uiso 1 1 calc GR . . . .
H39B H 0.197522 0.298091 0.354145 0.154 Uiso 1 1 calc GR . . . .
H39C H 0.281388 0.342117 0.394281 0.154 Uiso 1 1 calc GR . . . .
C37 C 0.1755(7) 0.4070(5) 0.2799(7) 0.108(3) Uani 1 1 d . . . . .
H37A H 0.214415 0.429066 0.327565 0.163 Uiso 1 1 calc GR . . . .
H37B H 0.119422 0.394984 0.288994 0.163 Uiso 1 1 calc GR . . . .
H37C H 0.160223 0.432314 0.231334 0.163 Uiso 1 1 calc GR . . . .
C53 C 0.8743(9) 0.6012(4) 0.5075(8) 0.119(4) Uani 1 1 d . . . . .
H53 H 0.857956 0.640170 0.486607 0.143 Uiso 1 1 calc R . . . .
C33 C 0.2445(6) 0.4762(6) 0.0254(6) 0.128(5) Uani 1 1 d . . . . .
H33A H 0.220707 0.436400 0.006862 0.193 Uiso 1 1 calc GR . . . .
H33B H 0.233721 0.502239 -0.022072 0.193 Uiso 1 1 calc GR . . . .
H33C H 0.213396 0.492332 0.060999 0.193 Uiso 1 1 calc GR . . . .
C22 C 0.6241(8) 0.3069(4) 0.1305(5) 0.095(3) Uani 1 1 d . . . . .
C27 C 0.5276(9) 0.3028(5) 0.1311(6) 0.119(4) Uani 1 1 d . . . . .
H27 H 0.490803 0.337442 0.122465 0.143 Uiso 1 1 calc R . . . .
C26 C 0.4924(9) 0.2479(6) 0.1443(7) 0.130(4) Uani 1 1 d D U . . .
H26 H 0.432666 0.244704 0.146209 0.156 Uiso 1 1 calc R . . . .
F3 F 0.3550(11) 0.1205(10) 0.1896(9) 0.351(11) Uani 1 1 d . . . . .
C23 C 0.6810(9) 0.2544(5) 0.1361(7) 0.129(4) Uani 1 1 d D U . . .
H23 H 0.740188 0.254221 0.132527 0.154 Uiso 1 1 calc R . . . .
C24 C 0.6311(12) 0.2018(7) 0.1484(10) 0.163(5) Uani 1 1 d D U . . .
H24 H 0.662047 0.164997 0.152684 0.195 Uiso 1 1 calc R . . . .
C25 C 0.5478(12) 0.1988(6) 0.1543(10) 0.157(5) Uani 1 1 d D U . . .
H25 H 0.526273 0.161550 0.165765 0.188 Uiso 1 1 calc R . . . .
B1 B 0.3620(11) 0.1358(9) 0.2604(12) 0.135(5) Uani 1 1 d D U . . .
F4 F 0.3167(11) 0.1078(9) 0.2950(9) 0.309(8) Uani 1 1 d . U . . .
O3 O 0.4886(6) 0.0871(5) 0.5088(6) 0.157(4) Uani 1 1 d . . . . .
B2 B 0.8277(17) 0.3026(11) 0.0141(11) 0.249(9) Uani 1 1 d D U . . .
F8 F 0.835(2) 0.2405(11) 0.0468(18) 0.450(8) Uani 1 1 d D U . . .
F5 F 0.898(3) 0.267(3) -0.002(4) 0.450(8) Uani 0.5 1 d D U P . .
F7 F 0.7720(17) 0.3448(11) 0.0398(17) 0.450(8) Uani 1 1 d D U . . .
F6 F 0.873(4) 0.343(2) -0.025(4) 0.450(8) Uani 0.5 1 d D U P . .
F1 F 0.3295(19) 0.1933(11) 0.2453(17) 0.457(14) Uani 1 1 d D U . . .
F16 F 0.9190(18) 0.3116(15) 0.0599(18) 0.450(8) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 S2 2.3263(12) . ?
Ru01 S1 2.3211(13) . ?
Ru01 O1 2.030(3) . ?
Ru01 O2 2.029(3) . ?
Ru01 N1 1.979(4) . ?
Ru01 N2 1.995(4) . ?
S2 C47 1.793(6) . ?
S2 C48 1.844(6) . ?
S1 C20 1.792(6) . ?
S1 C21 1.848(6) . ?
O1 C1 1.306(6) . ?
O2 C28 1.288(6) . ?
N1 C14 1.352(6) . ?
N1 C15 1.413(6) . ?
N2 C41 1.360(7) . ?
N2 C42 1.388(7) . ?
C2 C7 1.367(7) . ?
C2 C1 1.416(7) . ?
C2 C3 1.536(7) . ?
C14 C1 1.455(7) . ?
C14 C13 1.422(7) . ?
C7 C8 1.432(7) . ?
C41 C28 1.440(7) . ?
C41 C40 1.423(7) . ?
C8 C9 1.538(7) . ?
C8 C13 1.355(7) . ?
C28 C29 1.429(8) . ?
C29 C34 1.352(8) . ?
C29 C30 1.547(8) . ?
C9 C11 1.533(9) . ?
C9 C12 1.515(9) . ?
C9 C10 1.515(10) . ?
C47 C42 1.400(8) . ?
C47 C46 1.374(8) . ?
C40 C35 1.358(8) . ?
C35 C34 1.437(8) . ?
C35 C36 1.536(8) . ?
C15 C16 1.389(8) . ?
C15 C20 1.392(8) . ?
C6 C3 1.530(8) . ?
C42 C43 1.403(8) . ?
C16 C17 1.395(9) . ?
C49 C48 1.505(9) . ?
C49 C54 1.370(10) . ?
C49 C50 1.370(9) . ?
C3 C4 1.530(7) . ?
C3 C5 1.557(8) . ?
C20 C19 1.391(8) . ?
C46 C45 1.377(10) . ?
C21 C22 1.473(12) . ?
C19 C18 1.344(11) . ?
C43 C44 1.365(9) . ?
C36 C38 1.525(10) . ?
C36 C39 1.521(10) . ?
C36 C37 1.539(11) . ?
C17 C18 1.343(11) . ?
C45 C44 1.383(10) . ?
C30 C31 1.515(11) . ?
C30 C32 1.511(13) . ?
C30 C33 1.537(9) . ?
C54 C53 1.371(13) . ?
C50 C51 1.398(12) . ?
C51 C52 1.338(15) . ?
C52 C53 1.363(15) . ?
F2 B1 1.302(17) . ?
C22 C27 1.485(16) . ?
C22 C23 1.432(14) . ?
C27 C26 1.374(16) . ?
C26 C25 1.349(14) . ?
F3 B1 1.22(2) . ?
C23 C24 1.443(14) . ?
C24 C25 1.315(15) . ?
B1 F4 1.22(2) . ?
B1 F1 1.353(17) . ?
B2 F8 1.467(13) . ?
B2 F5 1.430(14) . ?
B2 F7 1.429(17) . ?
B2 F6 1.425(14) . ?
B2 F16 1.363(19) . ?
F8 F5 1.59(6) . ?
F5 F6 1.72(6) . ?
F5 F16 1.40(5) . ?
F6 F16 1.54(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru01 S2 85.49(4) . . ?
O1 Ru01 S2 95.76(10) . . ?
O1 Ru01 S1 164.57(10) . . ?
O2 Ru01 S2 164.17(11) . . ?
O2 Ru01 S1 96.53(11) . . ?
O2 Ru01 O1 86.47(14) . . ?
N1 Ru01 S2 105.96(12) . . ?
N1 Ru01 S1 84.87(12) . . ?
N1 Ru01 O1 79.99(14) . . ?
N1 Ru01 O2 89.87(15) . . ?
N1 Ru01 N2 167.35(16) . . ?
N2 Ru01 S2 84.67(12) . . ?
N2 Ru01 S1 103.10(13) . . ?
N2 Ru01 O1 92.33(16) . . ?
N2 Ru01 O2 79.57(15) . . ?
C47 S2 Ru01 96.74(18) . . ?
C47 S2 C48 101.9(3) . . ?
C48 S2 Ru01 112.12(19) . . ?
C20 S1 Ru01 96.84(18) . . ?
C20 S1 C21 102.2(3) . . ?
C21 S1 Ru01 112.2(2) . . ?
C1 O1 Ru01 110.2(3) . . ?
C28 O2 Ru01 111.2(3) . . ?
C14 N1 Ru01 112.1(3) . . ?
C14 N1 C15 126.2(4) . . ?
C15 N1 Ru01 121.0(3) . . ?
C41 N2 Ru01 111.9(3) . . ?
C41 N2 C42 127.2(4) . . ?
C42 N2 Ru01 120.5(3) . . ?
C7 C2 C1 116.0(4) . . ?
C7 C2 C3 122.8(4) . . ?
C1 C2 C3 121.2(4) . . ?
N1 C14 C1 112.7(4) . . ?
N1 C14 C13 128.4(4) . . ?
C13 C14 C1 118.8(4) . . ?
C2 C7 C8 125.0(5) . . ?
O1 C1 C2 122.0(4) . . ?
O1 C1 C14 117.2(4) . . ?
C2 C1 C14 120.8(4) . . ?
N2 C41 C28 112.8(4) . . ?
N2 C41 C40 126.5(5) . . ?
C40 C41 C28 120.7(5) . . ?
C7 C8 C9 117.9(5) . . ?
C13 C8 C7 118.7(4) . . ?
C13 C8 C9 123.1(5) . . ?
O2 C28 C41 118.0(5) . . ?
O2 C28 C29 122.3(5) . . ?
C29 C28 C41 119.6(5) . . ?
C28 C29 C30 120.5(5) . . ?
C34 C29 C28 116.3(5) . . ?
C34 C29 C30 123.1(5) . . ?
C11 C9 C8 111.0(5) . . ?
C12 C9 C8 111.6(5) . . ?
C12 C9 C11 107.0(6) . . ?
C10 C9 C8 108.5(5) . . ?
C10 C9 C11 108.3(6) . . ?
C10 C9 C12 110.4(7) . . ?
C42 C47 S2 118.8(4) . . ?
C46 C47 S2 119.2(5) . . ?
C46 C47 C42 121.9(6) . . ?
C8 C13 C14 120.4(5) . . ?
C35 C40 C41 118.7(5) . . ?
C40 C35 C34 119.2(5) . . ?
C40 C35 C36 123.1(5) . . ?
C34 C35 C36 117.6(5) . . ?
C29 C34 C35 125.0(5) . . ?
C16 C15 N1 124.6(5) . . ?
C16 C15 C20 118.9(5) . . ?
C20 C15 N1 116.3(5) . . ?
N2 C42 C47 117.3(5) . . ?
N2 C42 C43 124.6(5) . . ?
C47 C42 C43 117.8(5) . . ?
C15 C16 C17 118.6(6) . . ?
C54 C49 C48 121.6(6) . . ?
C54 C49 C50 118.4(7) . . ?
C50 C49 C48 119.9(6) . . ?
C2 C3 C5 109.6(4) . . ?
C6 C3 C2 110.7(4) . . ?
C6 C3 C4 107.9(5) . . ?
C6 C3 C5 110.1(5) . . ?
C4 C3 C2 110.9(4) . . ?
C4 C3 C5 107.5(5) . . ?
C15 C20 S1 119.4(4) . . ?
C19 C20 S1 120.7(5) . . ?
C19 C20 C15 119.7(6) . . ?
C49 C48 S2 108.5(4) . . ?
C47 C46 C45 119.1(6) . . ?
C22 C21 S1 106.9(5) . . ?
C18 C19 C20 120.8(7) . . ?
C44 C43 C42 119.7(6) . . ?
C35 C36 C37 108.7(6) . . ?
C38 C36 C35 108.3(5) . . ?
C38 C36 C37 111.7(8) . . ?
C39 C36 C35 112.0(6) . . ?
C39 C36 C38 110.8(7) . . ?
C39 C36 C37 105.3(7) . . ?
C18 C17 C16 121.8(7) . . ?
C46 C45 C44 119.9(6) . . ?
C31 C30 C29 109.8(5) . . ?
C31 C30 C33 106.4(7) . . ?
C32 C30 C29 110.2(7) . . ?
C32 C30 C31 110.3(7) . . ?
C32 C30 C33 109.7(8) . . ?
C33 C30 C29 110.4(6) . . ?
C49 C54 C53 120.0(8) . . ?
C17 C18 C19 120.1(6) . . ?
C43 C44 C45 121.5(6) . . ?
C49 C50 C51 120.4(8) . . ?
C52 C51 C50 120.4(8) . . ?
C51 C52 C53 119.2(9) . . ?
C52 C53 C54 121.4(10) . . ?
C21 C22 C27 122.7(9) . . ?
C23 C22 C21 115.1(10) . . ?
C23 C22 C27 122.2(10) . . ?
C26 C27 C22 120.1(11) . . ?
C25 C26 C27 117.6(13) . . ?
C22 C23 C24 108.7(12) . . ?
C25 C24 C23 128.8(15) . . ?
C24 C25 C26 122.2(14) . . ?
F2 B1 F1 95.3(17) . . ?
F3 B1 F2 118.8(17) . . ?
F3 B1 F1 100(2) . . ?
F4 B1 F2 111.8(18) . . ?
F4 B1 F3 117.7(19) . . ?
F4 B1 F1 109(2) . . ?
F5 B2 F8 67(3) . . ?
F7 B2 F8 118.1(18) . . ?
F7 B2 F5 169(4) . . ?
F6 B2 F8 140(3) . . ?
F6 B2 F5 74(3) . . ?
F6 B2 F7 100(3) . . ?
F16 B2 F8 89(2) . . ?
F16 B2 F5 60(3) . . ?
F16 B2 F7 109(2) . . ?
F16 B2 F6 67(3) . . ?
B2 F8 F5 55.6(15) . . ?
B2 F5 F8 57.8(16) . . ?
B2 F5 F6 52.8(16) . . ?
F8 F5 F6 110.5(19) . . ?
F16 F5 B2 57.7(15) . . ?
F16 F5 F8 83(3) . . ?
F16 F5 F6 58(3) . . ?
B2 F6 F5 53.1(16) . . ?
B2 F6 F16 54.7(14) . . ?
F16 F6 F5 50(2) . . ?
B2 F16 F5 62.4(15) . . ?
B2 F16 F6 58.5(15) . . ?
F5 F16 F6 72(3) . . ?

_olex2_date_sample_data_collection 2019-04-09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.578
_oxdiff_exptl_absorpt_empirical_full_min 0.524

# start Validation Reply Form
_vrf_PLAT260_ruox2rt             
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.294 Check 
RESPONSE: This fluorine atom is innocent of interactions with the cationic moeity
which makes it dianamically disordered
;
_vrf_PLAT306_ruox2rt             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check  
RESPONSE: The water molecule is disordered
;
_vrf_PLAT214_ruox2rt             
;
PROBLEM: Atom B2        (Anion/Solvent) ADP max/min Ratio        5.5 oblate  
RESPONSE: This fluorine atom in connection with B2 atom, is involved in interactions with the cationic moeity which makes it dianamically disordered
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ruox1rep_rt
_database_code_depnum_ccdc_archive 'CCDC 1936878'
loop_
_audit_author_name
_audit_author_address
'anannya saha'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H62 N2 O2 Ru S2, F6.05 P, C Cl2 O0.3, 0.7(O1)'
_chemical_formula_sum            'C55 H66 Cl2 F5.99 N2 O3 P Ru S2'
_chemical_formula_weight         1183.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N S P F O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6743(2)
_cell_length_b                   21.9974(2)
_cell_length_c                   17.5755(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.007(2)
_cell_angle_gamma                90
_cell_volume                     5694.21(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21815
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.0830
_cell_measurement_theta_min      3.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.177
_diffrn_reflns_theta_max         66.177
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  64.00   1.00    3.00    --   26.33 -57.00-150.00  114
  2  ω    -17.00 111.00   1.00    3.00    --   26.33  77.00 -30.00  128
  3  ω    -50.00  64.00   1.00    3.00    --   26.33 -57.00 -60.00  114
  4  ω     57.00 121.00   1.00    3.00    --   26.33 178.00  30.00   64
  5  ω     57.00 150.00   1.00    6.00    --   67.17 178.00-150.00   93
  6  ω     -9.00 104.00   1.00    6.00    --   67.17 -61.00 -90.00  113
  7  ω     20.00 147.00   1.00    6.00    --   67.17  45.00  30.00  127
  8  ω    -18.00 110.00   1.00    6.00    --   67.17 -77.00 -90.00  128
  9  ω     30.00 144.00   1.00    6.00    --   67.17  61.00  90.00  114
 10  ω     25.00 152.00   1.00    6.00    --   67.17  76.00 138.59  127
 11  ω     86.00 178.00   1.00   12.00    --  108.00 138.00   0.00   92
 12  ω     29.00 145.00   1.00   12.00    --  108.00 -65.00 -90.00  116
 13  ω     21.00 113.00   1.00   12.00    --  108.00-104.00 -30.00   92
 14  ω     31.00 147.00   1.00   12.00    --  108.00 -54.00 -90.00  116
 15  ω     86.00 178.00   1.00   12.00    --  108.00 138.00-120.00   92
 16  ω     71.00 178.00   1.00   12.00    --  108.00  65.00 120.00  107
 17  ω     25.00 178.00   1.00   12.00    --  108.00  21.00 120.00  153
 18  ω     71.00 178.00   1.00   12.00    --  108.00  65.00  30.00  107
 19  ω     25.00 119.00   1.00   12.00    --  108.00-119.00 104.35   94
 20  ω     29.00 145.00   1.00   12.00    --  108.00 -65.00  90.00  116
 21  ω     71.00 178.00   1.00   12.00    --  108.00  65.00 -30.00  107
 22  ω     23.00 151.00   1.00   12.00    --  108.00 -77.00  90.00  128
 23  ω     71.00 178.00   1.00   12.00    --  108.00  61.00  -1.04  107
 24  ω    152.00 178.00   1.00   12.00    --  108.00  11.00 -90.00   26
 25  ω     66.00 113.00   1.00   12.00    --  108.00-104.00 -90.00   47
 26  ω    102.00 147.00   1.00   12.00    --  108.00  11.00 -90.00   45
 27  ω     42.00  68.00   1.00   12.00    --  108.00  11.00 -90.00   26
 28  ω     59.00  99.00   1.00   12.00    --  108.00 -53.00  93.92   40
 29  ω     74.00  99.00   1.00   12.00    --  108.00  61.00  -1.04   25
 30  ω     64.00  90.00   1.00   12.00    --  108.00-104.00-180.00   26
 31  ω     76.00 115.00   1.00   12.00    --  108.00-113.00  76.46   39
 32  ω     31.00  57.00   1.00   12.00    --  108.00 -90.00  92.62   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593298000
_diffrn_orient_matrix_UB_12      0.0078174000
_diffrn_orient_matrix_UB_13      0.0534345000
_diffrn_orient_matrix_UB_21      -0.0861461000
_diffrn_orient_matrix_UB_22      -0.0044645000
_diffrn_orient_matrix_UB_23      -0.0757005000
_diffrn_orient_matrix_UB_31      -0.0011519000
_diffrn_orient_matrix_UB_32      -0.0694384000
_diffrn_orient_matrix_UB_33      0.0108596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8943
_reflns_number_total             9940
_reflns_odcompleteness_completeness 97.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9940
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1499P)²+5.0503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2036
_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
 Cl2-Cl1
 2.5 with sigma of 0.02
 O0AA-O3
 0.99 with sigma of 0.02
 C25-C24
 1.38 with sigma of 0.02
3. Rigid bond restraints
 Cl1, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl1 \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C24 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: F5(0.67) O3(0.7) O0AA(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C40(H40), C34(H34), C16(H16), C19(H19), C46(H46), C43(H43),
 C50(H50), C17(H17), C45(H45), C44(H44), C18(H18), C51(H51), C54(H54), C27(H27),
  C52(H52), C53(H53), C23(H23), C26(H26), C25(H25), C24(H24)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C12(H12A,H12B,
 H12C), C4(H4A,H4B,H4C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.64589(2) 0.43292(2) 0.30563(2) 0.04737(15) Uani 1 1 d . . . . .
S2 S 0.75577(7) 0.40511(5) 0.42782(6) 0.0565(3) Uani 1 1 d . . . . .
S1 S 0.73382(7) 0.37942(5) 0.24517(6) 0.0535(3) Uani 1 1 d . . . . .
P1 P 0.5069(2) 0.21298(10) 0.17616(14) 0.1178(7) Uani 1 1 d . . . . .
O2 O 0.5344(2) 0.43614(13) 0.20455(19) 0.0554(7) Uani 1 1 d . . . . .
O1 O 0.5874(2) 0.49904(13) 0.35121(18) 0.0531(6) Uani 1 1 d . . . . .
N1 N 0.6970(2) 0.50605(15) 0.2710(2) 0.0487(7) Uani 1 1 d . . . . .
N2 N 0.5698(2) 0.37037(15) 0.3328(2) 0.0512(8) Uani 1 1 d . . . . .
C28 C 0.4641(3) 0.41380(19) 0.2177(3) 0.0523(9) Uani 1 1 d . . . . .
C1 C 0.5845(3) 0.54988(19) 0.3124(2) 0.0483(8) Uani 1 1 d . . . . .
C14 C 0.6438(3) 0.55584(18) 0.2647(2) 0.0484(8) Uani 1 1 d . . . . .
C2 C 0.5280(3) 0.59885(19) 0.3170(3) 0.0526(9) Uani 1 1 d . . . . .
C41 C 0.4794(3) 0.37811(18) 0.2906(3) 0.0526(9) Uani 1 1 d . . . . .
C15 C 0.7741(3) 0.5012(2) 0.2475(3) 0.0535(9) Uani 1 1 d . . . . .
C7 C 0.5262(3) 0.64845(19) 0.2680(3) 0.0568(10) Uani 1 1 d . . . . .
H7 H 0.488143 0.680604 0.269201 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6384(3) 0.60847(19) 0.2172(2) 0.0530(9) Uani 1 1 d . . . . .
H13 H 0.675950 0.612233 0.186406 0.064 Uiso 1 1 calc R . . . .
C29 C 0.3748(3) 0.4223(2) 0.1627(3) 0.0584(10) Uani 1 1 d . . . . .
C8 C 0.5784(3) 0.65391(19) 0.2160(3) 0.0550(9) Uani 1 1 d . . . . .
C20 C 0.8008(3) 0.4425(2) 0.2353(3) 0.0562(10) Uani 1 1 d . . . . .
C40 C 0.4050(3) 0.35767(19) 0.3111(3) 0.0571(10) Uani 1 1 d . . . . .
H40 H 0.414836 0.336123 0.358902 0.068 Uiso 1 1 calc R . . . .
C22 C 0.7269(4) 0.3317(3) 0.0999(3) 0.0705(12) Uani 1 1 d . . . . .
C42 C 0.6086(3) 0.32838(19) 0.3958(3) 0.0567(10) Uani 1 1 d . . . . .
C21 C 0.6684(3) 0.3635(2) 0.1380(3) 0.0645(11) Uani 1 1 d . . . . .
H21A H 0.616298 0.338420 0.134250 0.077 Uiso 1 1 calc R . . . .
H21B H 0.646551 0.401361 0.109622 0.077 Uiso 1 1 calc R . . . .
C35 C 0.3188(3) 0.3694(2) 0.2612(3) 0.0635(11) Uani 1 1 d . . . . .
C34 C 0.3064(3) 0.4003(2) 0.1859(3) 0.0640(11) Uani 1 1 d . . . . .
H34 H 0.247245 0.405619 0.150551 0.077 Uiso 1 1 calc R . . . .
C16 C 0.8291(3) 0.5504(2) 0.2437(3) 0.0669(12) Uani 1 1 d . . . . .
H16 H 0.814601 0.589730 0.254434 0.080 Uiso 1 1 calc R . . . .
C49 C 0.8267(3) 0.5052(2) 0.5195(3) 0.0641(11) Uani 1 1 d . . . . .
C47 C 0.6976(3) 0.3405(2) 0.4467(3) 0.0605(10) Uani 1 1 d . . . . .
C19 C 0.8791(4) 0.4331(3) 0.2174(4) 0.0731(14) Uani 1 1 d . . . . .
H19 H 0.897079 0.393935 0.209979 0.088 Uiso 1 1 calc R . . . .
F3 F 0.4871(5) 0.2403(3) 0.0912(3) 0.166(2) Uani 1 1 d . . . . .
C9 C 0.5614(4) 0.7084(2) 0.1586(3) 0.0674(12) Uani 1 1 d . . . . .
C3 C 0.4691(3) 0.5946(2) 0.3709(3) 0.0626(11) Uani 1 1 d . . . . .
C48 C 0.7567(4) 0.4564(3) 0.5120(3) 0.0681(12) Uani 1 1 d . . . . .
H48A H 0.697293 0.474577 0.500795 0.082 Uiso 1 1 calc R . . . .
H48B H 0.771813 0.433630 0.562150 0.082 Uiso 1 1 calc R . . . .
C46 C 0.7432(4) 0.3000(3) 0.5079(3) 0.0759(14) Uani 1 1 d . . . . .
H46 H 0.802101 0.308401 0.541612 0.091 Uiso 1 1 calc R . . . .
C43 C 0.5665(4) 0.2735(2) 0.4063(3) 0.0688(12) Uani 1 1 d . . . . .
H43 H 0.507845 0.264136 0.372778 0.083 Uiso 1 1 calc R . . . .
C30 C 0.3584(4) 0.4560(3) 0.0831(3) 0.0715(13) Uani 1 1 d . . . . .
C50 C 0.9146(4) 0.4973(3) 0.5678(3) 0.0812(15) Uani 1 1 d . . . . .
H50 H 0.932304 0.461824 0.597836 0.097 Uiso 1 1 calc R . . . .
C55 C 0.3551(4) 0.1317(4) 0.2769(4) 0.0905(17) Uani 1 1 d . U . . .
C17 C 0.9063(4) 0.5389(3) 0.2233(4) 0.0851(17) Uani 1 1 d . . . . .
H17 H 0.942010 0.571348 0.218326 0.102 Uiso 1 1 calc R . . . .
C45 C 0.7013(5) 0.2478(3) 0.5184(4) 0.0859(17) Uani 1 1 d . . . . .
H45 H 0.731352 0.221292 0.560134 0.103 Uiso 1 1 calc R . . . .
C44 C 0.6143(5) 0.2342(3) 0.4671(4) 0.0880(17) Uani 1 1 d . . . . .
H44 H 0.587567 0.197846 0.473869 0.106 Uiso 1 1 calc R . . . .
C5 C 0.5298(5) 0.5853(3) 0.4596(3) 0.0862(16) Uani 1 1 d . . . . .
H5A H 0.567253 0.550076 0.463614 0.129 Uiso 1 1 calc GR . . . .
H5B H 0.492498 0.579678 0.492369 0.129 Uiso 1 1 calc GR . . . .
H5C H 0.567683 0.620416 0.478073 0.129 Uiso 1 1 calc GR . . . .
C36 C 0.2348(4) 0.3515(3) 0.2815(3) 0.0787(15) Uani 1 1 d . . . . .
C18 C 0.9301(4) 0.4821(3) 0.2109(4) 0.0881(17) Uani 1 1 d . . . . .
H18 H 0.981990 0.475932 0.197554 0.106 Uiso 1 1 calc R . . . .
C11 C 0.5487(5) 0.7668(2) 0.1988(4) 0.0873(17) Uani 1 1 d . . . . .
H11A H 0.494039 0.764314 0.211763 0.131 Uiso 1 1 calc GR . . . .
H11B H 0.544305 0.800284 0.162642 0.131 Uiso 1 1 calc GR . . . .
H11C H 0.599621 0.772872 0.247566 0.131 Uiso 1 1 calc GR . . . .
C51 C 0.9785(5) 0.5430(4) 0.5719(4) 0.097(2) Uani 1 1 d . . . . .
H51 H 1.038640 0.537101 0.604686 0.116 Uiso 1 1 calc R . . . .
C6 C 0.4018(4) 0.5416(3) 0.3437(4) 0.0763(14) Uani 1 1 d . . . . .
H6A H 0.365828 0.546588 0.287561 0.115 Uiso 1 1 calc GR . . . .
H6B H 0.362886 0.541109 0.375561 0.115 Uiso 1 1 calc GR . . . .
H6C H 0.434690 0.503994 0.350808 0.115 Uiso 1 1 calc GR . . . .
C54 C 0.8018(5) 0.5589(3) 0.4764(4) 0.0818(15) Uani 1 1 d . . . . .
H54 H 0.741735 0.565560 0.444108 0.098 Uiso 1 1 calc R . . . .
F5 F 0.5626(6) 0.2703(3) 0.2172(4) 0.123(2) Uani 0.67 1 d . . P . .
C10 C 0.6410(5) 0.7184(3) 0.1280(4) 0.096(2) Uani 1 1 d . . . . .
H10A H 0.696143 0.722869 0.173425 0.144 Uiso 1 1 calc GR . . . .
H10B H 0.630452 0.754516 0.095445 0.144 Uiso 1 1 calc GR . . . .
H10C H 0.646137 0.684104 0.096151 0.144 Uiso 1 1 calc GR . . . .
C27 C 0.7449(5) 0.2703(3) 0.1106(4) 0.0894(17) Uani 1 1 d . . . . .
H27 H 0.716874 0.248136 0.140534 0.107 Uiso 1 1 calc R . . . .
C32 C 0.3915(5) 0.5229(3) 0.1005(4) 0.0944(19) Uani 1 1 d . . . . .
H32A H 0.359242 0.542628 0.131149 0.142 Uiso 1 1 calc GR . . . .
H32B H 0.380341 0.544013 0.050178 0.142 Uiso 1 1 calc GR . . . .
H32C H 0.455404 0.523373 0.130803 0.142 Uiso 1 1 calc GR . . . .
C31 C 0.4094(5) 0.4242(4) 0.0336(4) 0.103(2) Uani 1 1 d . . . . .
H31A H 0.473112 0.423119 0.064455 0.154 Uiso 1 1 calc GR . . . .
H31B H 0.399811 0.446090 -0.015845 0.154 Uiso 1 1 calc GR . . . .
H31C H 0.387069 0.383396 0.021315 0.154 Uiso 1 1 calc GR . . . .
C52 C 0.9554(5) 0.5948(3) 0.5301(5) 0.0967(19) Uani 1 1 d . . . . .
H52 H 0.998929 0.624622 0.534445 0.116 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3508(7) 0.0612(4) 0.2688(7) 0.393(5) Uani 1 1 d D U . . .
C33 C 0.2565(5) 0.4584(4) 0.0308(4) 0.106(2) Uani 1 1 d . . . . .
H33A H 0.231612 0.418021 0.024524 0.158 Uiso 1 1 calc GR . . . .
H33B H 0.249757 0.474944 -0.021409 0.158 Uiso 1 1 calc GR . . . .
H33C H 0.224794 0.483560 0.057009 0.158 Uiso 1 1 calc GR . . . .
C12 C 0.4746(5) 0.6954(3) 0.0869(4) 0.107(2) Uani 1 1 d . . . . .
H12A H 0.483010 0.659413 0.059343 0.161 Uiso 1 1 calc GR . . . .
H12B H 0.461515 0.729179 0.050170 0.161 Uiso 1 1 calc GR . . . .
H12C H 0.424938 0.689338 0.106314 0.161 Uiso 1 1 calc GR . . . .
C53 C 0.8692(6) 0.6037(3) 0.4820(5) 0.105(2) Uani 1 1 d . . . . .
H53 H 0.853378 0.639316 0.452034 0.126 Uiso 1 1 calc R . . . .
F1 F 0.5939(6) 0.1811(4) 0.1719(6) 0.210(3) Uani 1 1 d . . . . .
F2 F 0.4514(5) 0.1538(3) 0.1376(4) 0.192(3) Uani 1 1 d . . . . .
C4 C 0.4159(5) 0.6529(3) 0.3674(5) 0.097(2) Uani 1 1 d . . . . .
H4A H 0.456942 0.686841 0.380743 0.146 Uiso 1 1 calc GR . . . .
H4B H 0.384356 0.650596 0.405479 0.146 Uiso 1 1 calc GR . . . .
H4C H 0.372831 0.658209 0.313803 0.146 Uiso 1 1 calc GR . . . .
C23 C 0.7688(6) 0.3645(4) 0.0542(4) 0.106(2) Uani 1 1 d . . . . .
H23 H 0.758210 0.405942 0.045906 0.128 Uiso 1 1 calc R . . . .
F7 F 0.5292(9) 0.1819(4) 0.2627(4) 0.257(5) Uani 1 1 d . . . . .
C26 C 0.8022(6) 0.2404(4) 0.0792(5) 0.116(3) Uani 1 1 d . . . . .
H26 H 0.811106 0.198786 0.087115 0.139 Uiso 1 1 calc R . . . .
C39 C 0.2570(5) 0.3206(5) 0.3612(5) 0.128(3) Uani 1 1 d . . . . .
H39A H 0.286413 0.282552 0.359675 0.191 Uiso 1 1 calc GR . . . .
H39B H 0.202140 0.313337 0.372485 0.191 Uiso 1 1 calc GR . . . .
H39C H 0.296793 0.345915 0.402732 0.191 Uiso 1 1 calc GR . . . .
C37 C 0.1719(6) 0.3135(5) 0.2138(5) 0.137(4) Uani 1 1 d . . . . .
H37A H 0.170429 0.329589 0.162607 0.205 Uiso 1 1 calc GR . . . .
H37B H 0.111868 0.314343 0.216735 0.205 Uiso 1 1 calc GR . . . .
H37C H 0.193467 0.272294 0.219042 0.205 Uiso 1 1 calc GR . . . .
F4 F 0.4211(6) 0.2424(4) 0.1837(8) 0.294(7) Uani 1 1 d . . . . .
C25 C 0.8460(8) 0.2713(6) 0.0367(7) 0.156(5) Uani 1 1 d D U . . .
H25 H 0.887625 0.251483 0.018230 0.187 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3015(7) 0.1507(5) 0.3255(6) 0.454(6) Uani 1 1 d D U . . .
C38 C 0.1842(6) 0.4114(5) 0.2888(6) 0.138(3) Uani 1 1 d . . . . .
H38A H 0.216849 0.431312 0.338924 0.207 Uiso 1 1 calc GR . . . .
H38B H 0.123990 0.401803 0.287427 0.207 Uiso 1 1 calc GR . . . .
H38C H 0.180854 0.437892 0.244404 0.207 Uiso 1 1 calc GR . . . .
F6 F 0.6221(8) 0.2214(4) 0.2415(6) 0.092(4) Uani 0.379(14) 1 d . . . . .
C24 C 0.8274(8) 0.3342(7) 0.0206(6) 0.166(5) Uani 1 1 d D U . . .
H24 H 0.853594 0.355307 -0.011692 0.199 Uiso 1 1 calc R . . . .
O3 O 1.0234(7) 0.4348(6) 0.0376(7) 0.171(5) Uani 0.7 1 d D U P A 1
O0AA O 0.9323(18) 0.3685(13) -0.1331(16) 0.157(8) Uani 0.3 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 S2 2.3284(11) . ?
Ru01 S1 2.3272(10) . ?
Ru01 O2 2.022(3) . ?
Ru01 O1 2.025(3) . ?
Ru01 N1 1.983(3) . ?
Ru01 N2 1.984(3) . ?
S2 C47 1.780(5) . ?
S2 C48 1.856(5) . ?
S1 C20 1.783(5) . ?
S1 C21 1.844(5) . ?
P1 F3 1.540(5) . ?
P1 F5 1.562(6) . ?
P1 F1 1.558(8) . ?
P1 F2 1.583(6) . ?
P1 F7 1.593(7) . ?
P1 F4 1.539(8) . ?
P1 F6 1.788(11) . ?
O2 C28 1.297(5) . ?
O1 C1 1.303(5) . ?
N1 C14 1.358(5) . ?
N1 C15 1.409(5) . ?
N2 C41 1.366(6) . ?
N2 C42 1.410(5) . ?
C28 C41 1.451(6) . ?
C28 C29 1.415(6) . ?
C1 C14 1.454(6) . ?
C1 C2 1.414(6) . ?
C14 C13 1.413(6) . ?
C2 C7 1.383(6) . ?
C2 C3 1.535(6) . ?
C41 C40 1.406(6) . ?
C15 C20 1.398(6) . ?
C15 C16 1.398(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.426(6) . ?
C13 H13 0.9300 . ?
C13 C8 1.367(6) . ?
C29 C34 1.360(7) . ?
C29 C30 1.526(7) . ?
C8 C9 1.531(6) . ?
C20 C19 1.383(7) . ?
C40 H40 0.9300 . ?
C40 C35 1.362(7) . ?
C22 C21 1.482(7) . ?
C22 C27 1.380(8) . ?
C22 C23 1.398(9) . ?
C42 C47 1.401(7) . ?
C42 C43 1.418(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C35 C34 1.440(7) . ?
C35 C36 1.529(7) . ?
C34 H34 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.397(7) . ?
C49 C48 1.508(7) . ?
C49 C50 1.359(8) . ?
C49 C54 1.386(8) . ?
C47 C46 1.391(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(8) . ?
C9 C11 1.511(7) . ?
C9 C10 1.534(8) . ?
C9 C12 1.532(8) . ?
C3 C5 1.537(8) . ?
C3 C6 1.535(7) . ?
C3 C4 1.520(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C45 1.365(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(8) . ?
C30 C32 1.556(8) . ?
C30 C31 1.536(9) . ?
C30 C33 1.548(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(9) . ?
C55 Cl1 1.556(10) . ?
C55 Cl2 1.450(11) . ?
C55 O0AA 1.63(3) 4_566 ?
C17 H17 0.9300 . ?
C17 C18 1.344(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.386(9) . ?
C44 H44 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C36 C39 1.487(9) . ?
C36 C37 1.512(8) . ?
C36 C38 1.565(10) . ?
C18 H18 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.337(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C53 1.423(9) . ?
F5 F6 1.391(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.373(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.340(11) . ?
Cl1 Cl2 2.447(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C53 H53 0.9300 . ?
F1 F6 1.451(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.417(13) . ?
C26 H26 0.9300 . ?
C26 C25 1.356(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.423(13) . ?
Cl2 O0AA 1.97(3) 4_566 ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru01 S2 85.50(4) . . ?
O2 Ru01 S2 164.49(9) . . ?
O2 Ru01 S1 94.88(9) . . ?
O2 Ru01 O1 87.16(12) . . ?
O1 Ru01 S2 96.66(9) . . ?
O1 Ru01 S1 164.34(9) . . ?
N1 Ru01 S2 104.33(10) . . ?
N1 Ru01 S1 84.58(10) . . ?
N1 Ru01 O2 91.14(13) . . ?
N1 Ru01 O1 79.85(13) . . ?
N1 Ru01 N2 167.38(14) . . ?
N2 Ru01 S2 84.93(11) . . ?
N2 Ru01 S1 104.96(10) . . ?
N2 Ru01 O2 79.98(13) . . ?
N2 Ru01 O1 90.69(13) . . ?
C47 S2 Ru01 96.74(16) . . ?
C47 S2 C48 101.6(2) . . ?
C48 S2 Ru01 112.16(18) . . ?
C20 S1 Ru01 96.40(15) . . ?
C20 S1 C21 100.8(2) . . ?
C21 S1 Ru01 110.69(16) . . ?
F3 P1 F5 91.6(4) . . ?
F3 P1 F1 91.1(5) . . ?
F3 P1 F2 90.4(4) . . ?
F3 P1 F7 177.3(5) . . ?
F3 P1 F6 114.0(4) . . ?
F5 P1 F2 178.0(4) . . ?
F5 P1 F7 90.0(4) . . ?
F5 P1 F6 48.5(4) . . ?
F1 P1 F5 91.4(5) . . ?
F1 P1 F2 88.3(5) . . ?
F1 P1 F7 86.7(6) . . ?
F1 P1 F6 50.8(4) . . ?
F2 P1 F7 88.0(4) . . ?
F2 P1 F6 130.3(5) . . ?
F7 P1 F6 65.7(5) . . ?
F4 P1 F3 91.6(6) . . ?
F4 P1 F5 89.3(5) . . ?
F4 P1 F1 177.2(7) . . ?
F4 P1 F2 90.8(5) . . ?
F4 P1 F7 90.6(7) . . ?
F4 P1 F6 128.4(5) . . ?
C28 O2 Ru01 111.2(3) . . ?
C1 O1 Ru01 110.4(2) . . ?
C14 N1 Ru01 112.2(3) . . ?
C14 N1 C15 127.0(4) . . ?
C15 N1 Ru01 120.4(3) . . ?
C41 N2 Ru01 112.3(3) . . ?
C41 N2 C42 126.7(4) . . ?
C42 N2 Ru01 120.6(3) . . ?
O2 C28 C41 117.9(4) . . ?
O2 C28 C29 122.1(4) . . ?
C29 C28 C41 120.0(4) . . ?
O1 C1 C14 117.7(4) . . ?
O1 C1 C2 122.4(4) . . ?
C2 C1 C14 120.0(4) . . ?
N1 C14 C1 112.1(3) . . ?
N1 C14 C13 128.3(4) . . ?
C13 C14 C1 119.6(4) . . ?
C1 C2 C3 120.6(4) . . ?
C7 C2 C1 116.5(4) . . ?
C7 C2 C3 122.8(4) . . ?
N2 C41 C28 112.0(4) . . ?
N2 C41 C40 128.1(4) . . ?
C40 C41 C28 119.9(4) . . ?
C20 C15 N1 116.5(4) . . ?
C20 C15 C16 119.1(4) . . ?
C16 C15 N1 124.1(4) . . ?
C2 C7 H7 117.6 . . ?
C2 C7 C8 124.8(4) . . ?
C8 C7 H7 117.6 . . ?
C14 C13 H13 119.7 . . ?
C8 C13 C14 120.7(4) . . ?
C8 C13 H13 119.7 . . ?
C28 C29 C30 120.5(4) . . ?
C34 C29 C28 116.5(4) . . ?
C34 C29 C30 123.0(4) . . ?
C7 C8 C9 118.7(4) . . ?
C13 C8 C7 118.1(4) . . ?
C13 C8 C9 123.2(4) . . ?
C15 C20 S1 119.2(3) . . ?
C19 C20 S1 120.3(4) . . ?
C19 C20 C15 120.5(4) . . ?
C41 C40 H40 120.0 . . ?
C35 C40 C41 120.1(4) . . ?
C35 C40 H40 120.0 . . ?
C27 C22 C21 122.0(6) . . ?
C27 C22 C23 117.9(6) . . ?
C23 C22 C21 120.1(6) . . ?
N2 C42 C43 124.4(4) . . ?
C47 C42 N2 116.4(4) . . ?
C47 C42 C43 119.0(4) . . ?
S1 C21 H21A 109.7 . . ?
S1 C21 H21B 109.7 . . ?
C22 C21 S1 109.7(3) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C40 C35 C34 118.3(4) . . ?
C40 C35 C36 123.0(5) . . ?
C34 C35 C36 118.7(5) . . ?
C29 C34 C35 124.8(5) . . ?
C29 C34 H34 117.6 . . ?
C35 C34 H34 117.6 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16 120.9 . . ?
C50 C49 C48 121.1(5) . . ?
C50 C49 C54 119.0(6) . . ?
C54 C49 C48 119.9(5) . . ?
C42 C47 S2 119.6(3) . . ?
C46 C47 S2 119.7(4) . . ?
C46 C47 C42 120.5(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C8 C9 C10 111.3(4) . . ?
C8 C9 C12 107.5(4) . . ?
C11 C9 C8 112.3(4) . . ?
C11 C9 C10 107.2(5) . . ?
C11 C9 C12 108.8(5) . . ?
C10 C9 C12 109.8(5) . . ?
C2 C3 C5 109.8(4) . . ?
C6 C3 C2 110.4(4) . . ?
C6 C3 C5 109.6(5) . . ?
C4 C3 C2 111.2(4) . . ?
C4 C3 C5 107.1(5) . . ?
C4 C3 C6 108.6(5) . . ?
S2 C48 H48A 110.1 . . ?
S2 C48 H48B 110.1 . . ?
C49 C48 S2 108.0(3) . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(6) . . ?
C45 C46 H46 120.0 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.7(6) . . ?
C44 C43 H43 120.6 . . ?
C29 C30 C32 109.9(4) . . ?
C29 C30 C31 109.9(5) . . ?
C29 C30 C33 112.1(5) . . ?
C31 C30 C32 109.8(6) . . ?
C31 C30 C33 108.1(5) . . ?
C33 C30 C32 107.0(5) . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(6) . . ?
C51 C50 H50 120.2 . . ?
Cl1 C55 O0AA 94.7(11) . 4_566 ?
Cl2 C55 Cl1 109.0(8) . . ?
Cl2 C55 O0AA 79.4(10) . 4_566 ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C43 C44 C45 121.4(6) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 C36 C38 107.6(6) . . ?
C39 C36 C35 113.2(5) . . ?
C39 C36 C37 111.6(7) . . ?
C39 C36 C38 105.7(7) . . ?
C37 C36 C35 109.9(5) . . ?
C37 C36 C38 108.6(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(7) . . ?
C52 C51 H51 119.1 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C49 C54 H54 120.4 . . ?
C49 C54 C53 119.3(6) . . ?
C53 C54 H54 120.4 . . ?
F6 F5 P1 74.3(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 . . ?
C22 C27 H27 118.5 . . ?
C26 C27 C22 123.0(8) . . ?
C26 C27 H27 118.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(7) . . ?
C53 C52 H52 120.2 . . ?
C55 Cl1 Cl2 34.1(4) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.5(7) . . ?
C52 C53 H53 119.7 . . ?
F6 F1 P1 72.8(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(9) . . ?
C25 C26 H26 119.8 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.2(9) . . ?
C24 C25 H25 120.4 . . ?
C55 Cl2 Cl1 37.0(5) . . ?
C55 Cl2 O0AA 54.3(9) . 4_566 ?
O0AA Cl2 Cl1 62.9(8) 4_566 . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F5 F6 P1 57.2(5) . . ?
F5 F6 F1 103.5(8) . . ?
F1 F6 P1 56.4(5) . . ?
C23 C24 C25 119.5(9) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C55 O0AA Cl2 46.3(8) 4_665 4_665 ?

_olex2_date_sample_data_collection 2019-04-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1899167'
loop_
_audit_author_name
_audit_author_address
'anannya saha'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-02-24 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H62 N2 O2 Ru S2'
_chemical_formula_weight         936.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.489(2)
_cell_length_b                   11.622(2)
_cell_length_c                   21.239(4)
_cell_angle_alpha                82.011(3)
_cell_angle_beta                 84.971(4)
_cell_angle_gamma                67.666(4)
_cell_volume                     2369.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13278
_cell_measurement_theta_min      1.938
_cell_measurement_theta_max      25.999

_exptl_crystal_description       bolck
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13278
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             9058
_reflns_number_gt                6899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9058
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48760(3) 0.10064(3) 0.81124(2) 0.01744(12) Uani 1 1 d . . . . .
S2 S 0.59183(10) 0.19816(10) 0.86695(5) 0.0192(2) Uani 1 1 d . . . . .
S1 S 0.46089(9) 0.00091(10) 0.91160(5) 0.0184(2) Uani 1 1 d . . . . .
O1 O 0.4595(3) 0.2190(3) 0.73010(13) 0.0186(6) Uani 1 1 d . . . . .
O2 O 0.4501(3) -0.0183(3) 0.76178(12) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.6775(3) 0.0069(3) 0.78218(15) 0.0173(7) Uani 1 1 d . . . . .
N1 N 0.2883(3) 0.1954(3) 0.82198(15) 0.0160(7) Uani 1 1 d . . . . .
C19 C 0.2265(4) 0.0892(4) 0.98828(19) 0.0208(9) Uani 1 1 d . . . . .
H19 H 0.274260 0.025751 1.019077 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8857(4) -0.1663(4) 0.5762(2) 0.0228(10) Uani 1 1 d . . . . .
C28 C 0.5524(4) -0.0604(4) 0.71909(19) 0.0183(9) Uani 1 1 d . . . . .
C30 C 0.4106(4) -0.1496(4) 0.6619(2) 0.0214(9) Uani 1 1 d . . . . .
C45 C 1.0075(4) 0.0269(4) 0.8716(2) 0.0250(10) Uani 1 1 d . . . . .
H45 H 1.079649 0.034468 0.890991 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0986(4) 0.3441(4) 0.67074(19) 0.0220(10) Uani 1 1 d . . . . .
C13 C 0.0930(4) 0.2747(4) 0.74849(19) 0.0181(9) Uani 1 1 d . . . . .
H13 H 0.030134 0.264147 0.780233 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2838(4) 0.3132(4) 0.65286(19) 0.0182(9) Uani 1 1 d . . . . .
C35 C 0.7751(4) -0.1321(4) 0.6295(2) 0.0195(9) Uani 1 1 d . . . . .
C8 C 0.0504(4) 0.3194(4) 0.68716(19) 0.0183(9) Uani 1 1 d . . . . .
C15 C 0.2189(4) 0.1953(4) 0.88019(19) 0.0182(9) Uani 1 1 d . . . . .
C34 C 0.6524(4) -0.1565(4) 0.62529(19) 0.0184(9) Uani 1 1 d . . . . .
H34 H 0.646334 -0.196923 0.591468 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4402(4) -0.1478(4) 0.9076(2) 0.0243(10) Uani 1 1 d . . . . .
H21A H 0.383878 -0.165040 0.943612 0.029 Uiso 1 1 calc R U . . .
H21B H 0.396242 -0.144646 0.868746 0.029 Uiso 1 1 calc R U . . .
C44 C 1.0342(4) -0.0630(4) 0.8317(2) 0.0235(10) Uani 1 1 d . . . . .
H44 H 1.124825 -0.116397 0.824386 0.028 Uiso 1 1 calc R U . . .
C54 C 0.3344(5) 0.4781(4) 0.8134(2) 0.0332(11) Uani 1 1 d . . . . .
H54 H 0.336072 0.439769 0.777513 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3283(4) 0.2572(4) 0.7144(2) 0.0181(9) Uani 1 1 d . . . . .
C18 C 0.0951(4) 0.1706(4) 1.0022(2) 0.0237(10) Uani 1 1 d . . . . .
H18 H 0.052458 0.161183 1.041852 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6410(4) -0.3044(4) 0.9673(2) 0.0260(10) Uani 1 1 d . . . . .
H23 H 0.588185 -0.286483 1.004775 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2855(4) -0.0256(4) 0.6551(2) 0.0263(10) Uani 1 1 d . . . . .
H32A H 0.276388 0.017589 0.691612 0.039 Uiso 1 1 calc R U . . .
H32B H 0.298414 0.025567 0.617408 0.039 Uiso 1 1 calc R U . . .
H32C H 0.203600 -0.042337 0.651946 0.039 Uiso 1 1 calc R U . . .
C48 C 0.5878(4) 0.3482(4) 0.8250(2) 0.0265(10) Uani 1 1 d . . . . .
H48A H 0.667461 0.364277 0.835104 0.032 Uiso 1 1 calc R U . . .
H48B H 0.589603 0.346525 0.779341 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7928(4) 0.0071(4) 0.81029(18) 0.0169(9) Uani 1 1 d . . . . .
C11 C -0.1972(4) 0.4563(4) 0.7031(2) 0.0291(11) Uani 1 1 d . . . . .
H11A H -0.184658 0.439971 0.748106 0.044 Uiso 1 1 calc R U . . .
H11B H -0.178190 0.529558 0.686551 0.044 Uiso 1 1 calc R U . . .
H11C H -0.290636 0.469761 0.694777 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0270(4) 0.2672(4) 0.95596(19) 0.0219(9) Uani 1 1 d . . . . .
H17 H -0.060548 0.324140 0.965518 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5835(4) -0.2476(4) 0.9090(2) 0.0221(9) Uani 1 1 d . . . . .
C38 C 0.9416(4) -0.3071(4) 0.5734(2) 0.0294(11) Uani 1 1 d . . . . .
H38A H 0.867022 -0.332842 0.567447 0.044 Uiso 1 1 calc R U . . .
H38B H 1.007740 -0.327778 0.538460 0.044 Uiso 1 1 calc R U . . .
H38C H 0.985134 -0.349580 0.612420 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2291(4) 0.2453(4) 0.76317(19) 0.0184(9) Uani 1 1 d . . . . .
C7 C 0.1465(4) 0.3408(4) 0.6408(2) 0.0207(9) Uani 1 1 d . . . . .
H7 H 0.116350 0.375216 0.600047 0.025 Uiso 1 1 calc R U . . .
C49 C 0.4573(4) 0.4487(4) 0.8459(2) 0.0261(10) Uani 1 1 d . . . . .
C43 C 0.9287(4) -0.0759(4) 0.80184(19) 0.0200(9) Uani 1 1 d . . . . .
H43 H 0.948382 -0.139789 0.776251 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5434(4) -0.1234(4) 0.6685(2) 0.0187(9) Uani 1 1 d . . . . .
C10 C -0.1203(4) 0.3719(5) 0.5993(2) 0.0280(11) Uani 1 1 d . . . . .
H10A H -0.099597 0.444446 0.583042 0.042 Uiso 1 1 calc R U . . .
H10B H -0.060389 0.301457 0.578556 0.042 Uiso 1 1 calc R U . . .
H10C H -0.214477 0.387489 0.591486 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4214(4) -0.2150(5) 0.6032(2) 0.0294(11) Uani 1 1 d . . . . .
H33A H 0.434783 -0.163158 0.565920 0.044 Uiso 1 1 calc R U . . .
H33B H 0.498264 -0.293608 0.606589 0.044 Uiso 1 1 calc R U . . .
H33C H 0.338094 -0.229446 0.600069 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7862(4) -0.0777(4) 0.68043(19) 0.0185(9) Uani 1 1 d . . . . .
H40 H 0.865533 -0.061949 0.684396 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5029(4) 0.2140(4) 0.5878(2) 0.0288(11) Uani 1 1 d . . . . .
H6A H 0.548443 0.172436 0.626569 0.043 Uiso 1 1 calc R U . . .
H6B H 0.465060 0.161232 0.571508 0.043 Uiso 1 1 calc R U . . .
H6C H 0.568055 0.231022 0.557087 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3168(4) 0.4004(5) 0.5383(2) 0.0306(11) Uani 1 1 d . . . . .
H4A H 0.243209 0.478121 0.545297 0.046 Uiso 1 1 calc R U . . .
H4B H 0.383202 0.416147 0.507866 0.046 Uiso 1 1 calc R U . . .
H4C H 0.280208 0.346357 0.522287 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6792(4) -0.0450(4) 0.72701(19) 0.0177(9) Uani 1 1 d . . . . .
C16 C 0.0868(4) 0.2800(4) 0.8964(2) 0.0202(9) Uani 1 1 d . . . . .
H16 H 0.039268 0.345554 0.866432 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2879(4) 0.1014(4) 0.92855(19) 0.0179(9) Uani 1 1 d . . . . .
C46 C 0.8732(4) 0.1065(4) 0.8832(2) 0.0234(10) Uani 1 1 d . . . . .
H46 H 0.854390 0.165588 0.911533 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3865(4) 0.3373(4) 0.6011(2) 0.0208(9) Uani 1 1 d . . . . .
C27 C 0.6613(5) -0.2760(4) 0.8537(2) 0.0303(11) Uani 1 1 d . . . . .
H27 H 0.622376 -0.240039 0.814560 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8554(5) -0.4125(4) 0.9140(2) 0.0332(12) Uani 1 1 d . . . . .
H25 H 0.947560 -0.466019 0.915596 0.040 Uiso 1 1 calc R U . . .
C12 C -0.1328(4) 0.2284(4) 0.6942(2) 0.0262(10) Uani 1 1 d . . . . .
H12A H -0.120135 0.208334 0.739232 0.039 Uiso 1 1 calc R U . . .
H12B H -0.226876 0.245145 0.685610 0.039 Uiso 1 1 calc R U . . .
H12C H -0.072788 0.159113 0.672680 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3894(4) -0.2343(4) 0.7205(2) 0.0303(11) Uani 1 1 d . . . . .
H31A H 0.382327 -0.194494 0.758026 0.046 Uiso 1 1 calc R U . . .
H31B H 0.306206 -0.248647 0.716806 0.046 Uiso 1 1 calc R U . . .
H31C H 0.466377 -0.312810 0.723327 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7975(5) -0.3583(4) 0.8561(2) 0.0344(12) Uani 1 1 d . . . . .
H26 H 0.849997 -0.376933 0.818640 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7760(5) -0.3870(4) 0.9697(2) 0.0308(11) Uani 1 1 d . . . . .
H24 H 0.813831 -0.425813 1.008666 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7662(4) 0.0977(4) 0.85197(19) 0.0187(9) Uani 1 1 d . . . . .
C39 C 1.0055(4) -0.1279(5) 0.5855(2) 0.0344(12) Uani 1 1 d . . . . .
H39A H 0.971892 -0.039207 0.587416 0.052 Uiso 1 1 calc R U . . .
H39B H 1.048803 -0.171074 0.624554 0.052 Uiso 1 1 calc R U . . .
H39C H 1.071409 -0.149271 0.550594 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4466(4) 0.4252(4) 0.6241(2) 0.0288(11) Uani 1 1 d . . . . .
H5A H 0.373148 0.502267 0.632313 0.043 Uiso 1 1 calc R U . . .
H5B H 0.495032 0.386094 0.662417 0.043 Uiso 1 1 calc R U . . .
H5C H 0.509253 0.442275 0.591851 0.043 Uiso 1 1 calc R U . . .
C50 C 0.4526(5) 0.5096(4) 0.8979(2) 0.0345(12) Uani 1 1 d . . . . .
H50 H 0.532656 0.492181 0.919312 0.041 Uiso 1 1 calc R U . . .
C37 C 0.8226(4) -0.0982(5) 0.5121(2) 0.0309(11) Uani 1 1 d . . . . .
H37A H 0.746435 -0.120713 0.504868 0.046 Uiso 1 1 calc R U . . .
H37B H 0.790802 -0.009346 0.513118 0.046 Uiso 1 1 calc R U . . .
H37C H 0.891277 -0.122210 0.478380 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3293(6) 0.5963(5) 0.9182(3) 0.0442(14) Uani 1 1 d . . . . .
H51 H 0.326962 0.637778 0.952952 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2134(5) 0.5632(5) 0.8352(3) 0.0399(13) Uani 1 1 d . . . . .
H53 H 0.132254 0.581736 0.814403 0.048 Uiso 1 1 calc R U . . .
C52 C 0.2111(6) 0.6216(5) 0.8877(3) 0.0467(15) Uani 1 1 d . . . . .
H52 H 0.128289 0.678664 0.902380 0.056 Uiso 1 1 calc R U . . .


_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 N2 1.964(3) . ?
Ru1 N1 1.968(3) . ?
Ru1 O2 2.015(3) . ?
Ru1 O1 2.018(3) . ?
Ru1 S1 2.3281(11) . ?
Ru1 S2 2.3282(11) . ?
S2 C47 1.785(4) . ?
S2 C48 1.832(4) . ?
S1 C20 1.783(4) . ?
S1 C21 1.836(4) . ?
O1 C1 1.333(4) . ?
O2 C28 1.329(5) . ?
N2 C41 1.387(5) . ?
N2 C42 1.395(5) . ?
N1 C15 1.379(5) . ?
N1 C14 1.394(5) . ?
C19 C18 1.378(6) . ?
C19 C20 1.386(6) . ?
C36 C39 1.520(6) . ?
C36 C38 1.523(6) . ?
C36 C35 1.527(6) . ?
C36 C37 1.542(6) . ?
C28 C29 1.410(6) . ?
C28 C41 1.434(5) . ?
C30 C33 1.522(6) . ?
C30 C31 1.530(6) . ?
C30 C32 1.536(6) . ?
C30 C29 1.556(5) . ?
C45 C44 1.368(6) . ?
C45 C46 1.383(6) . ?
C9 C10 1.524(6) . ?
C9 C12 1.527(6) . ?
C9 C11 1.530(6) . ?
C9 C8 1.541(5) . ?
C13 C8 1.380(5) . ?
C13 C14 1.389(5) . ?
C2 C7 1.390(5) . ?
C2 C1 1.411(5) . ?
C2 C3 1.544(5) . ?
C35 C40 1.360(6) . ?
C35 C34 1.433(5) . ?
C8 C7 1.413(5) . ?
C15 C16 1.407(5) . ?
C15 C20 1.410(5) . ?
C34 C29 1.370(6) . ?
C21 C22 1.510(6) . ?
C44 C43 1.388(5) . ?
C54 C53 1.369(7) . ?
C54 C49 1.418(6) . ?
C1 C14 1.433(5) . ?
C18 C17 1.394(6) . ?
C23 C24 1.377(6) . ?
C23 C22 1.391(6) . ?
C48 C49 1.503(6) . ?
C42 C43 1.398(5) . ?
C42 C47 1.401(6) . ?
C17 C16 1.377(6) . ?
C22 C27 1.375(6) . ?
C49 C50 1.380(7) . ?
C40 C41 1.403(5) . ?
C6 C3 1.531(6) . ?
C4 C3 1.532(5) . ?
C46 C47 1.395(5) . ?
C3 C5 1.537(6) . ?
C27 C26 1.385(6) . ?
C25 C26 1.379(6) . ?
C25 C24 1.385(7) . ?
C50 C51 1.381(7) . ?
C51 C52 1.362(8) . ?
C53 C52 1.378(8) . ?

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
N2 Ru1 N1 168.10(13) . . ?
N2 Ru1 O2 81.24(12) . . ?
N1 Ru1 O2 90.37(12) . . ?
N2 Ru1 O1 90.00(12) . . ?
N1 Ru1 O1 81.15(12) . . ?
O2 Ru1 O1 87.32(11) . . ?
N2 Ru1 S1 105.33(10) . . ?
N1 Ru1 S1 83.83(9) . . ?
O2 Ru1 S1 96.05(8) . . ?
O1 Ru1 S1 164.63(8) . . ?
N2 Ru1 S2 83.85(10) . . ?
N1 Ru1 S2 105.05(10) . . ?
O2 Ru1 S2 164.39(8) . . ?
O1 Ru1 S2 97.30(8) . . ?
S1 Ru1 S2 83.43(4) . . ?
C47 S2 C48 101.88(19) . . ?
C47 S2 Ru1 97.17(14) . . ?
C48 S2 Ru1 112.58(15) . . ?
C20 S1 C21 101.51(19) . . ?
C20 S1 Ru1 97.43(14) . . ?
C21 S1 Ru1 112.38(15) . . ?
C1 O1 Ru1 108.8(2) . . ?
C28 O2 Ru1 109.5(2) . . ?
C41 N2 C42 125.8(3) . . ?
C41 N2 Ru1 111.0(2) . . ?
C42 N2 Ru1 122.9(3) . . ?
C15 N1 C14 126.4(3) . . ?
C15 N1 Ru1 122.2(2) . . ?
C14 N1 Ru1 110.8(2) . . ?
C18 C19 C20 120.3(4) . . ?
C39 C36 C38 108.5(4) . . ?
C39 C36 C35 112.2(4) . . ?
C38 C36 C35 109.7(3) . . ?
C39 C36 C37 107.6(4) . . ?
C38 C36 C37 109.3(4) . . ?
C35 C36 C37 109.5(3) . . ?
O2 C28 C29 123.0(3) . . ?
O2 C28 C41 117.8(4) . . ?
C29 C28 C41 119.1(4) . . ?
C33 C30 C31 108.3(4) . . ?
C33 C30 C32 107.8(3) . . ?
C31 C30 C32 110.1(4) . . ?
C33 C30 C29 111.2(3) . . ?
C31 C30 C29 109.6(3) . . ?
C32 C30 C29 109.8(3) . . ?
C44 C45 C46 120.0(4) . . ?
C10 C9 C12 107.4(4) . . ?
C10 C9 C11 108.6(3) . . ?
C12 C9 C11 109.9(3) . . ?
C10 C9 C8 112.5(3) . . ?
C12 C9 C8 109.6(3) . . ?
C11 C9 C8 108.9(4) . . ?
C8 C13 C14 120.5(4) . . ?
C7 C2 C1 117.2(4) . . ?
C7 C2 C3 122.3(3) . . ?
C1 C2 C3 120.5(3) . . ?
C40 C35 C34 118.3(4) . . ?
C40 C35 C36 123.3(4) . . ?
C34 C35 C36 118.4(4) . . ?
C13 C8 C7 118.4(3) . . ?
C13 C8 C9 119.9(3) . . ?
C7 C8 C9 121.8(3) . . ?
N1 C15 C16 126.6(4) . . ?
N1 C15 C20 116.6(3) . . ?
C16 C15 C20 116.8(4) . . ?
C29 C34 C35 123.3(4) . . ?
C22 C21 S1 106.3(3) . . ?
C45 C44 C43 121.2(4) . . ?
C53 C54 C49 119.5(5) . . ?
O1 C1 C2 122.4(3) . . ?
O1 C1 C14 118.1(3) . . ?
C2 C1 C14 119.5(3) . . ?
C19 C18 C17 118.9(4) . . ?
C24 C23 C22 120.1(4) . . ?
C49 C48 S2 107.8(3) . . ?
N2 C42 C43 126.1(4) . . ?
N2 C42 C47 115.6(3) . . ?
C43 C42 C47 118.3(3) . . ?
C16 C17 C18 121.3(4) . . ?
C27 C22 C23 119.7(4) . . ?
C27 C22 C21 120.8(4) . . ?
C23 C22 C21 119.3(4) . . ?
C13 C14 N1 127.1(4) . . ?
C13 C14 C1 120.5(4) . . ?
N1 C14 C1 112.3(3) . . ?
C2 C7 C8 123.5(4) . . ?
C50 C49 C54 119.0(4) . . ?
C50 C49 C48 121.5(4) . . ?
C54 C49 C48 119.4(4) . . ?
C44 C43 C42 119.9(4) . . ?
C34 C29 C28 118.0(3) . . ?
C34 C29 C30 122.0(4) . . ?
C28 C29 C30 120.0(4) . . ?
C35 C40 C41 120.7(4) . . ?
N2 C41 C40 127.2(3) . . ?
N2 C41 C28 112.6(3) . . ?
C40 C41 C28 120.1(4) . . ?
C17 C16 C15 120.9(4) . . ?
C19 C20 C15 121.8(4) . . ?
C19 C20 S1 120.3(3) . . ?
C15 C20 S1 117.8(3) . . ?
C45 C46 C47 119.6(4) . . ?
C6 C3 C4 107.8(4) . . ?
C6 C3 C5 109.9(3) . . ?
C4 C3 C5 107.7(4) . . ?
C6 C3 C2 110.6(3) . . ?
C4 C3 C2 112.0(3) . . ?
C5 C3 C2 108.8(3) . . ?
C22 C27 C26 120.1(4) . . ?
C26 C25 C24 119.8(4) . . ?
C25 C26 C27 120.2(5) . . ?
C23 C24 C25 120.0(4) . . ?
C46 C47 C42 120.8(4) . . ?
C46 C47 S2 120.4(3) . . ?
C42 C47 S2 118.8(3) . . ?
C49 C50 C51 120.1(5) . . ?
C52 C51 C50 120.5(5) . . ?
C54 C53 C52 120.3(5) . . ?
C51 C52 C53 120.5(5) . . ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.118

