# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2076382'
loop_
_audit_author_name
_audit_author_address
'Shek Man Yiu'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H25 Cl F3 N7 O3 Ru S'
_chemical_formula_weight         793.18

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.2684(4)
_cell_length_b                   9.7474(2)
_cell_length_c                   32.7825(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.0160(10)
_cell_angle_gamma                90
_cell_volume                     6475.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      74.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76374
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         74.594
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13206
_reflns_number_gt                10488
_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0388P)²+2.7061P] 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         13206
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_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 0.73518(2) 0.48732(2) 0.60409(2) 0.02057(6) Uani 1 1 d . . . . .
Cl1 Cl 1.07798(4) 0.48939(15) 0.58329(4) 0.0796(4) Uani 1 1 d . . . . .
N1 N 0.64024(11) 0.4598(2) 0.58112(7) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.69539(11) 0.3348(2) 0.53333(6) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.696646 0.279248 0.512205 0.031 Uiso 1 1 calc R U . . .
N3 N 0.80568(11) 0.3273(3) 0.53471(7) 0.0290(5) Uani 1 1 d . . . . .
N4 N 0.69975(11) 0.5725(2) 0.65972(6) 0.0273(4) Uani 1 1 d . . . . .
N5 N 0.72381(11) 0.3149(2) 0.64026(6) 0.0253(4) Uani 1 1 d . . . . .
N6 N 0.82922(11) 0.5271(2) 0.62656(6) 0.0230(4) Uani 1 1 d . . . . .
N7 N 0.75484(11) 0.6738(2) 0.57767(6) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.58342(15) 0.5074(3) 0.59645(9) 0.0349(6) Uani 1 1 d . . . . .
H1 H 0.585655 0.562942 0.620252 0.042 Uiso 1 1 calc R U . . .
C2 C 0.52238(15) 0.4798(3) 0.57946(11) 0.0396(7) Uani 1 1 d . . . . .
H2A H 0.483443 0.514616 0.591402 0.048 Uiso 1 1 calc R U . . .
C3 C 0.51884(14) 0.3991(3) 0.54417(10) 0.0375(6) Uani 1 1 d . . . . .
H3 H 0.477417 0.379656 0.531453 0.045 Uiso 1 1 calc R U . . .
C4 C 0.57604(14) 0.3486(3) 0.52820(9) 0.0324(6) Uani 1 1 d . . . . .
H4 H 0.574535 0.292859 0.504425 0.039 Uiso 1 1 calc R U . . .
C5 C 0.63653(13) 0.3796(3) 0.54713(8) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.75451(13) 0.3771(3) 0.55271(7) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.86967(13) 0.3672(3) 0.54725(8) 0.0282(5) Uani 1 1 d . . . . .
C8 C 0.89618(16) 0.4917(3) 0.53553(10) 0.0387(7) Uani 1 1 d . . . . .
H8 H 0.869543 0.553355 0.519985 0.046 Uiso 1 1 calc R U . . .
C9 C 0.96052(17) 0.5296(4) 0.54579(11) 0.0475(8) Uani 1 1 d . . . . .
H9 H 0.977863 0.615234 0.537268 0.057 Uiso 1 1 calc R U . . .
C10 C 0.99839(14) 0.4400(4) 0.56854(11) 0.0446(8) Uani 1 1 d . . . . .
C11 C 0.97402(19) 0.3162(4) 0.58033(13) 0.0536(9) Uani 1 1 d . . . . .
H11 H 1.000982 0.255380 0.595949 0.064 Uiso 1 1 calc R U . . .
C12 C 0.90993(18) 0.2785(4) 0.56962(11) 0.0442(8) Uani 1 1 d . . . . .
H12 H 0.893518 0.191430 0.577641 0.053 Uiso 1 1 calc R U . . .
C13 C 0.68405(15) 0.7047(3) 0.66634(9) 0.0355(6) Uani 1 1 d . . . . .
H13 H 0.691642 0.769905 0.645395 0.043 Uiso 1 1 calc R U . . .
C14 C 0.65719(18) 0.7491(4) 0.70264(11) 0.0462(8) Uani 1 1 d . . . . .
H14 H 0.646048 0.842939 0.706327 0.055 Uiso 1 1 calc R U . . .
C15 C 0.64690(18) 0.6551(4) 0.73328(10) 0.0468(8) Uani 1 1 d . . . . .
H15 H 0.629205 0.683614 0.758549 0.056 Uiso 1 1 calc R U . . .
C16 C 0.66256(16) 0.5192(4) 0.72689(9) 0.0393(7) Uani 1 1 d . . . . .
H16 H 0.655523 0.453037 0.747630 0.047 Uiso 1 1 calc R U . . .
C17 C 0.68890(13) 0.4801(3) 0.68956(8) 0.0291(5) Uani 1 1 d . . . . .
C18 C 0.70579(14) 0.3373(3) 0.67960(8) 0.0293(5) Uani 1 1 d . . . . .
C19 C 0.70477(17) 0.2322(4) 0.70797(10) 0.0394(7) Uani 1 1 d . . . . .
H19 H 0.692282 0.250574 0.735230 0.047 Uiso 1 1 calc R U . . .
C20 C 0.72181(18) 0.1015(4) 0.69673(11) 0.0445(7) Uani 1 1 d . . . . .
H20 H 0.722279 0.029201 0.716152 0.053 Uiso 1 1 calc R U . . .
C21 C 0.73833(17) 0.0769(3) 0.65655(11) 0.0402(7) Uani 1 1 d . . . . .
H21 H 0.749398 -0.012914 0.647762 0.048 Uiso 1 1 calc R U . . .
C22 C 0.73836(14) 0.1858(3) 0.62953(9) 0.0319(6) Uani 1 1 d . . . . .
H22 H 0.749253 0.168197 0.601951 0.038 Uiso 1 1 calc R U . . .
C23 C 0.86624(14) 0.4438(3) 0.65012(8) 0.0287(5) Uani 1 1 d . . . . .
H23 H 0.851370 0.352669 0.654626 0.034 Uiso 1 1 calc R U . . .
C24 C 0.92518(15) 0.4851(3) 0.66812(9) 0.0333(6) Uani 1 1 d . . . . .
H24 H 0.950257 0.422966 0.684471 0.040 Uiso 1 1 calc R U . . .
C25 C 0.94726(15) 0.6177(3) 0.66208(8) 0.0332(6) Uani 1 1 d . . . . .
H25 H 0.987506 0.648313 0.674260 0.040 Uiso 1 1 calc R U . . .
C26 C 0.90943(15) 0.7047(3) 0.63789(8) 0.0332(6) Uani 1 1 d . . . . .
H26 H 0.923190 0.796635 0.633539 0.040 Uiso 1 1 calc R U . . .
C27 C 0.85139(13) 0.6570(3) 0.62008(7) 0.0251(5) Uani 1 1 d . . . . .
C28 C 0.81067(13) 0.7378(3) 0.59147(7) 0.0255(5) Uani 1 1 d . . . . .
C29 C 0.82734(16) 0.8689(3) 0.57847(8) 0.0329(6) Uani 1 1 d . . . . .
H29 H 0.865846 0.912682 0.589082 0.039 Uiso 1 1 calc R U . . .
C30 C 0.78761(17) 0.9352(3) 0.55005(9) 0.0378(6) Uani 1 1 d . . . . .
H30 H 0.798603 1.024361 0.540638 0.045 Uiso 1 1 calc R U . . .
C31 C 0.73185(17) 0.8696(3) 0.53565(9) 0.0392(7) Uani 1 1 d . . . . .
H31 H 0.703823 0.913144 0.516050 0.047 Uiso 1 1 calc R U . . .
C32 C 0.71677(15) 0.7400(3) 0.54985(9) 0.0326(6) Uani 1 1 d . . . . .
H32 H 0.678113 0.695856 0.539611 0.039 Uiso 1 1 calc R U . . .
Ru2 Ru 0.75586(2) 0.01152(2) 0.38742(2) 0.01969(6) Uani 1 1 d . . . . .
Cl2 Cl 0.41359(4) 0.03467(15) 0.40248(4) 0.0749(3) Uani 1 1 d . . . . .
N8 N 0.85145(11) 0.0345(2) 0.41023(6) 0.0235(4) Uani 1 1 d . . . . .
N9 N 0.79740(11) 0.1452(2) 0.46141(6) 0.0256(4) Uani 1 1 d . . . . .
H9A H 0.796791 0.193941 0.483990 0.031 Uiso 1 1 calc R U . . .
N10 N 0.68680(11) 0.1459(2) 0.46217(6) 0.0271(4) Uani 1 1 d . . . . .
N11 N 0.73631(11) -0.1768(2) 0.41264(6) 0.0227(4) Uani 1 1 d . . . . .
N12 N 0.66197(11) -0.0263(2) 0.36520(6) 0.0231(4) Uani 1 1 d . . . . .
N13 N 0.78551(11) -0.0593(2) 0.32841(6) 0.0244(4) Uani 1 1 d . . . . .
N14 N 0.77575(11) 0.1931(2) 0.35694(6) 0.0233(4) Uani 1 1 d . . . . .
C33 C 0.90760(14) -0.0052(3) 0.39254(8) 0.0303(5) Uani 1 1 d . . . . .
H33 H 0.904554 -0.054410 0.367566 0.036 Uiso 1 1 calc R U . . .
C34 C 0.96917(14) 0.0218(3) 0.40875(10) 0.0360(6) Uani 1 1 d . . . . .
H34 H 1.007820 -0.007267 0.395236 0.043 Uiso 1 1 calc R U . . .
C35 C 0.97340(15) 0.0931(4) 0.44564(10) 0.0397(7) Uani 1 1 d . . . . .
H35 H 1.015298 0.112507 0.457740 0.048 Uiso 1 1 calc R U . . .
C36 C 0.91667(14) 0.1353(3) 0.46441(9) 0.0348(6) Uani 1 1 d . . . . .
H36 H 0.918729 0.183283 0.489620 0.042 Uiso 1 1 calc R U . . .
C37 C 0.85593(13) 0.1058(3) 0.44548(8) 0.0247(5) Uani 1 1 d . . . . .
C38 C 0.73764(12) 0.1077(3) 0.44166(7) 0.0220(5) Uani 1 1 d . . . . .
C39 C 0.62254(13) 0.1188(3) 0.44716(7) 0.0260(5) Uani 1 1 d . . . . .
C40 C 0.58582(16) 0.0112(4) 0.46290(10) 0.0411(7) Uani 1 1 d . . . . .
H40 H 0.605141 -0.046598 0.483169 0.049 Uiso 1 1 calc R U . . .
C41 C 0.52159(17) -0.0136(4) 0.44960(12) 0.0498(8) Uani 1 1 d . . . . .
H41 H 0.497343 -0.088283 0.460355 0.060 Uiso 1 1 calc R U . . .
C42 C 0.49346(14) 0.0710(4) 0.42077(10) 0.0437(8) Uani 1 1 d . . . . .
C43 C 0.52765(17) 0.1803(4) 0.40531(10) 0.0434(7) Uani 1 1 d . . . . .
H43 H 0.507490 0.238727 0.385535 0.052 Uiso 1 1 calc R U . . .
C44 C 0.59184(16) 0.2047(3) 0.41875(9) 0.0367(6) Uani 1 1 d . . . . .
H44 H 0.615204 0.281268 0.408390 0.044 Uiso 1 1 calc R U . . .
C45 C 0.77709(15) -0.2487(3) 0.43742(8) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.819195 -0.211282 0.444076 0.036 Uiso 1 1 calc R U . . .
C46 C 0.76038(16) -0.3743(3) 0.45356(9) 0.0356(6) Uani 1 1 d . . . . .
H46 H 0.790756 -0.422601 0.470663 0.043 Uiso 1 1 calc R U . . .
C47 C 0.69896(16) -0.4292(3) 0.44459(9) 0.0350(6) Uani 1 1 d . . . . .
H47 H 0.685887 -0.514346 0.456029 0.042 Uiso 1 1 calc R U . . .
C48 C 0.65718(15) -0.3581(3) 0.41876(8) 0.0323(6) Uani 1 1 d . . . . .
H48 H 0.615177 -0.395035 0.411578 0.039 Uiso 1 1 calc R U . . .
C49 C 0.67646(13) -0.2325(3) 0.40323(7) 0.0256(5) Uani 1 1 d . . . . .
C50 C 0.63586(13) -0.1497(3) 0.37467(7) 0.0254(5) Uani 1 1 d . . . . .
C51 C 0.57604(15) -0.1947(3) 0.35804(9) 0.0342(6) Uani 1 1 d . . . . .
H51 H 0.558594 -0.281558 0.365377 0.041 Uiso 1 1 calc R U . . .
C52 C 0.54243(15) -0.1113(3) 0.33074(9) 0.0357(6) Uani 1 1 d . . . . .
H52 H 0.501274 -0.139407 0.319215 0.043 Uiso 1 1 calc R U . . .
C53 C 0.56957(15) 0.0139(3) 0.32040(9) 0.0348(6) Uani 1 1 d . . . . .
H53 H 0.547737 0.072272 0.301273 0.042 Uiso 1 1 calc R U . . .
C54 C 0.62911(14) 0.0531(3) 0.33835(8) 0.0291(5) Uani 1 1 d . . . . .
H54 H 0.647317 0.139577 0.331343 0.035 Uiso 1 1 calc R U . . .
C55 C 0.78147(15) -0.1877(3) 0.31421(8) 0.0308(6) Uani 1 1 d . . . . .
H55 H 0.764207 -0.256953 0.331407 0.037 Uiso 1 1 calc R U . . .
C56 C 0.80139(16) -0.2239(3) 0.27554(8) 0.0343(6) Uani 1 1 d . . . . .
H56 H 0.797771 -0.316082 0.266339 0.041 Uiso 1 1 calc R U . . .
C57 C 0.82667(15) -0.1232(3) 0.25055(8) 0.0354(6) Uani 1 1 d . . . . .
H57 H 0.842070 -0.146085 0.224205 0.042 Uiso 1 1 calc R U . . .
C58 C 0.82939(15) 0.0111(3) 0.26417(8) 0.0319(6) Uani 1 1 d . . . . .
H58 H 0.845685 0.081733 0.247122 0.038 Uiso 1 1 calc R U . . .
C59 C 0.80776(13) 0.0409(3) 0.30341(7) 0.0255(5) Uani 1 1 d . . . . .
C60 C 0.80587(13) 0.1806(3) 0.32020(8) 0.0262(5) Uani 1 1 d . . . . .
C61 C 0.83185(16) 0.2940(3) 0.30050(9) 0.0353(6) Uani 1 1 d . . . . .
H61 H 0.853180 0.283044 0.275136 0.042 Uiso 1 1 calc R U . . .
C62 C 0.82670(17) 0.4224(3) 0.31776(9) 0.0385(6) Uani 1 1 d . . . . .
H62 H 0.845228 0.500362 0.304867 0.046 Uiso 1 1 calc R U . . .
C63 C 0.79401(16) 0.4355(3) 0.35421(9) 0.0342(6) Uani 1 1 d . . . . .
H63 H 0.788517 0.523223 0.366319 0.041 Uiso 1 1 calc R U . . .
C64 C 0.76945(14) 0.3197(3) 0.37281(8) 0.0271(5) Uani 1 1 d . . . . .
H64 H 0.747157 0.329704 0.397883 0.032 Uiso 1 1 calc R U . . .
S1 S 0.90061(3) 0.05970(7) 0.69409(2) 0.03087(14) Uani 1 1 d . . . . .
F1 F 0.99280(18) 0.0468(4) 0.75070(8) 0.0921(10) Uani 1 1 d . . . . .
F2 F 1.01156(13) -0.0798(3) 0.69864(9) 0.0698(7) Uani 1 1 d . . . . .
F3 F 1.02457(12) 0.1380(3) 0.69438(9) 0.0724(7) Uani 1 1 d . . . . .
O1 O 0.86777(14) -0.0508(3) 0.71339(9) 0.0564(7) Uani 1 1 d . . . . .
O2 O 0.88474(13) 0.1942(2) 0.70873(7) 0.0430(5) Uani 1 1 d . . . . .
O3 O 0.90468(11) 0.0499(2) 0.65043(6) 0.0368(4) Uani 1 1 d . . . . .
C65 C 0.9867(2) 0.0396(4) 0.71055(11) 0.0501(9) Uani 1 1 d . . . . .
S2 S 0.62287(3) 0.03969(7) 0.80954(2) 0.02957(13) Uani 1 1 d . . . . .
F4 F 0.51001(15) -0.0747(4) 0.78964(15) 0.1066(13) Uani 1 1 d . . . . .
F5 F 0.51220(15) 0.1426(3) 0.78149(13) 0.0937(11) Uani 1 1 d . . . . .
F6 F 0.5633(2) 0.0170(4) 0.73894(9) 0.1003(12) Uani 1 1 d . . . . .
O4 O 0.59918(15) 0.0492(3) 0.85017(7) 0.0549(6) Uani 1 1 d . . . . .
O5 O 0.65581(13) -0.0860(3) 0.79999(9) 0.0521(6) Uani 1 1 d . . . . .
O6 O 0.65372(13) 0.1616(3) 0.79488(7) 0.0449(5) Uani 1 1 d . . . . .
C66 C 0.5479(2) 0.0304(4) 0.77894(15) 0.0597(11) Uani 1 1 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
Ru1 C6 2.042(2) . ?
Ru1 N7 2.056(2) . ?
Ru1 N6 2.068(2) . ?
Ru1 N1 2.071(2) . ?
Ru1 N5 2.072(2) . ?
Ru1 N4 2.140(2) . ?
Cl1 C10 1.744(3) . ?
N1 C1 1.347(4) . ?
N1 C5 1.362(3) . ?
N2 C5 1.355(3) . ?
N2 C6 1.408(3) . ?
N2 H2 0.8800 . ?
N3 C6 1.297(4) . ?
N3 C7 1.408(3) . ?
N4 C13 1.346(4) . ?
N4 C17 1.351(4) . ?
N5 C22 1.341(4) . ?
N5 C18 1.364(4) . ?
N6 C23 1.341(3) . ?
N6 C27 1.361(3) . ?
N7 C32 1.348(4) . ?
N7 C28 1.362(4) . ?
C1 C2 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C7 C8 1.385(5) . ?
C7 C12 1.389(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(6) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.471(4) . ?
C18 C19 1.384(4) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.467(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Ru2 C38 2.049(2) . ?
Ru2 N11 2.055(2) . ?
Ru2 N12 2.059(2) . ?
Ru2 N14 2.076(2) . ?
Ru2 N8 2.076(2) . ?
Ru2 N13 2.150(2) . ?
Cl2 C42 1.753(3) . ?
N8 C33 1.343(4) . ?
N8 C37 1.350(3) . ?
N9 C37 1.360(3) . ?
N9 C38 1.411(3) . ?
N9 H9A 0.8800 . ?
N10 C38 1.295(3) . ?
N10 C39 1.409(3) . ?
N11 C45 1.345(3) . ?
N11 C49 1.359(3) . ?
N12 C54 1.340(3) . ?
N12 C50 1.353(4) . ?
N13 C55 1.337(4) . ?
N13 C59 1.358(4) . ?
N14 C64 1.346(3) . ?
N14 C60 1.365(3) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(4) . ?
C36 H36 0.9500 . ?
C39 C44 1.391(4) . ?
C39 C40 1.391(4) . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(6) . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.476(4) . ?
C50 C51 1.392(4) . ?
C51 C52 1.380(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.383(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.470(4) . ?
C60 C61 1.388(4) . ?
C61 C62 1.379(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
S1 O1 1.421(3) . ?
S1 O2 1.435(2) . ?
S1 O3 1.438(2) . ?
S1 C65 1.828(4) . ?
F1 C65 1.322(4) . ?
F2 C65 1.329(5) . ?
F3 C65 1.344(5) . ?
S2 O4 1.427(2) . ?
S2 O6 1.430(2) . ?
S2 O5 1.433(3) . ?
S2 C66 1.808(4) . ?
F4 C66 1.331(6) . ?
F5 C66 1.315(5) . ?
F6 C66 1.360(6) . ?

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
C6 Ru1 N7 94.38(9) . . ?
C6 Ru1 N6 101.74(9) . . ?
N7 Ru1 N6 78.45(9) . . ?
C6 Ru1 N1 79.79(9) . . ?
N7 Ru1 N1 98.46(9) . . ?
N6 Ru1 N1 176.61(9) . . ?
C6 Ru1 N5 94.03(9) . . ?
N7 Ru1 N5 169.33(8) . . ?
N6 Ru1 N5 93.41(8) . . ?
N1 Ru1 N5 89.49(9) . . ?
C6 Ru1 N4 168.44(10) . . ?
N7 Ru1 N4 94.95(9) . . ?
N6 Ru1 N4 86.83(8) . . ?
N1 Ru1 N4 92.09(9) . . ?
N5 Ru1 N4 77.56(9) . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Ru1 127.93(18) . . ?
C5 N1 Ru1 114.14(17) . . ?
C5 N2 C6 120.2(2) . . ?
C5 N2 H2 119.9 . . ?
C6 N2 H2 119.9 . . ?
C6 N3 C7 120.3(2) . . ?
C13 N4 C17 118.7(2) . . ?
C13 N4 Ru1 126.4(2) . . ?
C17 N4 Ru1 114.82(18) . . ?
C22 N5 C18 117.5(2) . . ?
C22 N5 Ru1 125.72(19) . . ?
C18 N5 Ru1 116.46(18) . . ?
C23 N6 C27 118.1(2) . . ?
C23 N6 Ru1 126.45(19) . . ?
C27 N6 Ru1 115.07(17) . . ?
C32 N7 C28 117.9(2) . . ?
C32 N7 Ru1 126.51(19) . . ?
C28 N7 Ru1 115.52(17) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N2 C5 N1 114.9(2) . . ?
N2 C5 C4 123.5(2) . . ?
N1 C5 C4 121.5(2) . . ?
N3 C6 N2 111.5(2) . . ?
N3 C6 Ru1 137.67(19) . . ?
N2 C6 Ru1 110.60(17) . . ?
C8 C7 C12 117.7(3) . . ?
C8 C7 N3 121.4(3) . . ?
C12 C7 N3 120.8(3) . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 Cl1 120.3(3) . . ?
C9 C10 Cl1 118.7(3) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
N4 C13 C14 122.3(3) . . ?
N4 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N4 C17 C16 121.4(3) . . ?
N4 C17 C18 115.4(2) . . ?
C16 C17 C18 123.2(3) . . ?
N5 C18 C19 121.6(3) . . ?
N5 C18 C17 115.4(2) . . ?
C19 C18 C17 123.0(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
N5 C22 C21 123.3(3) . . ?
N5 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N6 C23 C24 122.6(3) . . ?
N6 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N6 C27 C26 121.8(2) . . ?
N6 C27 C28 114.5(2) . . ?
C26 C27 C28 123.6(2) . . ?
N7 C28 C29 121.6(2) . . ?
N7 C28 C27 114.9(2) . . ?
C29 C28 C27 123.5(2) . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N7 C32 C31 122.5(3) . . ?
N7 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C38 Ru2 N11 91.20(9) . . ?
C38 Ru2 N12 102.08(9) . . ?
N11 Ru2 N12 78.41(9) . . ?
C38 Ru2 N14 93.84(9) . . ?
N11 Ru2 N14 174.90(8) . . ?
N12 Ru2 N14 99.69(8) . . ?
C38 Ru2 N8 79.61(9) . . ?
N11 Ru2 N8 97.86(8) . . ?
N12 Ru2 N8 175.89(8) . . ?
N14 Ru2 N8 83.88(8) . . ?
C38 Ru2 N13 170.13(9) . . ?
N11 Ru2 N13 97.70(8) . . ?
N12 Ru2 N13 83.99(8) . . ?
N14 Ru2 N13 77.35(8) . . ?
N8 Ru2 N13 94.86(8) . . ?
C33 N8 C37 118.2(2) . . ?
C33 N8 Ru2 127.28(18) . . ?
C37 N8 Ru2 114.33(17) . . ?
C37 N9 C38 119.9(2) . . ?
C37 N9 H9A 120.1 . . ?
C38 N9 H9A 120.1 . . ?
C38 N10 C39 120.3(2) . . ?
C45 N11 C49 117.7(2) . . ?
C45 N11 Ru2 125.97(19) . . ?
C49 N11 Ru2 116.30(17) . . ?
C54 N12 C50 118.2(2) . . ?
C54 N12 Ru2 125.08(19) . . ?
C50 N12 Ru2 116.15(17) . . ?
C55 N13 C59 118.8(2) . . ?
C55 N13 Ru2 126.69(18) . . ?
C59 N13 Ru2 114.40(17) . . ?
C64 N14 C60 118.0(2) . . ?
C64 N14 Ru2 125.10(17) . . ?
C60 N14 Ru2 116.27(17) . . ?
N8 C33 C34 123.3(3) . . ?
N8 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C35 118.2(3) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 118.4(3) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
N8 C37 N9 115.3(2) . . ?
N8 C37 C36 122.1(2) . . ?
N9 C37 C36 122.6(2) . . ?
N10 C38 N9 111.8(2) . . ?
N10 C38 Ru2 137.66(19) . . ?
N9 C38 Ru2 110.49(17) . . ?
C44 C39 C40 117.8(3) . . ?
C44 C39 N10 121.4(3) . . ?
C40 C39 N10 120.6(3) . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 121.0(3) . . ?
C41 C42 Cl2 119.0(3) . . ?
C43 C42 Cl2 120.0(3) . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
N11 C45 C46 122.8(3) . . ?
N11 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
N11 C49 C48 121.7(2) . . ?
N11 C49 C50 114.3(2) . . ?
C48 C49 C50 124.0(2) . . ?
N12 C50 C51 122.2(2) . . ?
N12 C50 C49 114.6(2) . . ?
C51 C50 C49 123.2(3) . . ?
C52 C51 C50 119.0(3) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C53 119.0(3) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C52 C53 C54 119.1(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
N12 C54 C53 122.6(3) . . ?
N12 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
N13 C55 C56 122.7(3) . . ?
N13 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C58 119.6(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 118.9(3) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
N13 C59 C58 121.3(3) . . ?
N13 C59 C60 115.4(2) . . ?
C58 C59 C60 123.3(2) . . ?
N14 C60 C61 121.3(3) . . ?
N14 C60 C59 115.3(2) . . ?
C61 C60 C59 123.4(2) . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 118.7(3) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C64 C63 C62 119.2(3) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
N14 C64 C63 122.8(3) . . ?
N14 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
O1 S1 O2 115.73(16) . . ?
O1 S1 O3 115.37(17) . . ?
O2 S1 O3 114.26(13) . . ?
O1 S1 C65 103.86(19) . . ?
O2 S1 C65 102.59(17) . . ?
O3 S1 C65 102.43(15) . . ?
F1 C65 F2 108.0(3) . . ?
F1 C65 F3 108.1(4) . . ?
F2 C65 F3 106.7(3) . . ?
F1 C65 S1 111.1(3) . . ?
F2 C65 S1 111.9(3) . . ?
F3 C65 S1 110.9(3) . . ?
O4 S2 O6 114.57(16) . . ?
O4 S2 O5 115.18(18) . . ?
O6 S2 O5 115.44(16) . . ?
O4 S2 C66 103.2(2) . . ?
O6 S2 C66 102.91(18) . . ?
O5 S2 C66 103.06(18) . . ?
F5 C66 F4 107.6(4) . . ?
F5 C66 F6 106.1(4) . . ?
F4 C66 F6 108.9(4) . . ?
F5 C66 S2 112.4(3) . . ?
F4 C66 S2 112.1(3) . . ?
F6 C66 S2 109.5(3) . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2076383'
loop_
_audit_author_name
_audit_author_address
'Shek Man Yiu'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H33 Cl F3 N7 O3 Ru S'
_chemical_formula_weight         849.28

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   10.8630(5)
_cell_length_b                   11.2065(5)
_cell_length_c                   16.9747(8)
_cell_angle_alpha                84.7950(10)
_cell_angle_beta                 85.957(2)
_cell_angle_gamma                63.4900(10)
_cell_volume                     1840.49(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8199
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.33

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20290
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7501
_reflns_number_gt                6084
_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0453P)²+2.0526P] 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         7501
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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 0.44813(3) 0.26614(3) 0.79638(2) 0.02450(10) Uani 1 1 d . . . . .
Cl1 Cl 1.18073(14) -0.1174(2) 0.81651(13) 0.1192(8) Uani 1 1 d . . . . .
N1 N 0.2533(3) 0.3164(3) 0.84523(16) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.3731(3) 0.1376(3) 0.93078(16) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.378003 0.079145 0.970186 0.034 Uiso 1 1 calc R U . . .
N3 N 0.6027(3) 0.0300(3) 0.92001(17) 0.0296(7) Uani 1 1 d . . . . .
N4 N 0.4188(3) 0.1508(3) 0.71848(16) 0.0270(6) Uani 1 1 d . . . . .
N5 N 0.3822(3) 0.3994(3) 0.69273(16) 0.0279(6) Uani 1 1 d . . . . .
N6 N 0.6435(3) 0.2292(3) 0.75558(16) 0.0280(6) Uani 1 1 d . . . . .
N7 N 0.4802(3) 0.4028(3) 0.85327(16) 0.0273(6) Uani 1 1 d . . . . .
C1 C 0.1343(4) 0.4209(4) 0.8221(2) 0.0356(9) Uani 1 1 d . . . . .
H1 H 0.136941 0.475742 0.776558 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0102(4) 0.4515(4) 0.8612(3) 0.0425(10) Uani 1 1 d . . . . .
H2A H -0.070850 0.526595 0.843592 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0054(4) 0.3696(4) 0.9276(3) 0.0447(10) Uani 1 1 d . . . . .
H3 H -0.079196 0.387877 0.955762 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1241(4) 0.2632(4) 0.9513(2) 0.0405(9) Uani 1 1 d . . . . .
H4 H 0.122599 0.206366 0.995985 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2482(4) 0.2379(3) 0.9096(2) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.4938(4) 0.1279(3) 0.88959(19) 0.0252(7) Uani 1 1 d . . . . .
C7 C 0.7359(4) 0.0017(3) 0.8925(2) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.8052(4) 0.0715(4) 0.9148(2) 0.0417(10) Uani 1 1 d . . . . .
H8 H 0.757656 0.146227 0.945951 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9416(5) 0.0343(6) 0.8927(3) 0.0606(14) Uani 1 1 d . . . . .
H9 H 0.987284 0.083514 0.907595 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0107(5) -0.0760(5) 0.8483(3) 0.0578(14) Uani 1 1 d . . . . .
C11 C 0.9468(5) -0.1474(4) 0.8263(3) 0.0566(13) Uani 1 1 d . . . . .
H11 H 0.995630 -0.222933 0.796046 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8109(4) -0.1093(4) 0.8483(2) 0.0417(10) Uani 1 1 d . . . . .
H12 H 0.766793 -0.159793 0.832968 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4323(4) 0.0253(3) 0.7343(2) 0.0310(8) Uani 1 1 d . . . . .
H13 H 0.457431 -0.015467 0.786003 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4116(4) -0.0465(3) 0.6797(2) 0.0345(9) Uani 1 1 d . . . . .
H14 H 0.423041 -0.134665 0.694144 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3741(4) 0.0088(3) 0.6036(2) 0.0315(8) Uani 1 1 d . . . . .
C16 C 0.3604(4) 0.1379(3) 0.5868(2) 0.0297(8) Uani 1 1 d . . . . .
H16 H 0.335675 0.179697 0.535320 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3821(4) 0.2064(3) 0.64382(19) 0.0256(7) Uani 1 1 d . . . . .
C18 C 0.3663(4) 0.3446(3) 0.6290(2) 0.0266(7) Uani 1 1 d . . . . .
C19 C 0.3368(4) 0.4140(3) 0.5554(2) 0.0328(8) Uani 1 1 d . . . . .
H19 H 0.326386 0.372583 0.511552 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3224(4) 0.5437(4) 0.5459(2) 0.0377(9) Uani 1 1 d . . . . .
C21 C 0.3379(5) 0.5989(4) 0.6115(2) 0.0428(10) Uani 1 1 d . . . . .
H21 H 0.328610 0.687658 0.607313 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3670(4) 0.5255(3) 0.6834(2) 0.0361(9) Uani 1 1 d . . . . .
H22 H 0.376664 0.565752 0.727945 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3477(5) -0.0650(4) 0.5431(2) 0.0444(10) Uani 1 1 d . . . . .
H23A H 0.339602 -0.016835 0.491103 0.067 Uiso 1 1 calc R U . . .
H23B H 0.261959 -0.071878 0.557344 0.067 Uiso 1 1 calc R U . . .
H23C H 0.424183 -0.154863 0.541136 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2875(5) 0.6217(4) 0.4670(2) 0.0513(12) Uani 1 1 d . . . . .
H24A H 0.342326 0.671548 0.457113 0.077 Uiso 1 1 calc R U . . .
H24B H 0.189424 0.684309 0.467280 0.077 Uiso 1 1 calc R U . . .
H24C H 0.308100 0.560008 0.425164 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7269(4) 0.1311(3) 0.7096(2) 0.0342(9) Uani 1 1 d . . . . .
H25 H 0.697126 0.068267 0.695584 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8549(4) 0.1185(4) 0.6818(2) 0.0438(10) Uani 1 1 d . . . . .
H26 H 0.911773 0.046647 0.650337 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9004(4) 0.2097(4) 0.6995(2) 0.0415(10) Uani 1 1 d . . . . .
C28 C 0.8127(4) 0.3126(4) 0.7450(2) 0.0401(9) Uani 1 1 d . . . . .
H28 H 0.839073 0.378938 0.757071 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6869(4) 0.3201(3) 0.7732(2) 0.0315(8) Uani 1 1 d . . . . .
C30 C 0.5916(4) 0.4213(3) 0.8257(2) 0.0304(8) Uani 1 1 d . . . . .
C31 C 0.6100(4) 0.5302(4) 0.8457(2) 0.0372(9) Uani 1 1 d . . . . .
H31 H 0.687760 0.541686 0.824745 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5168(5) 0.6209(4) 0.8954(2) 0.0397(9) Uani 1 1 d . . . . .
C33 C 0.4053(4) 0.5984(4) 0.9252(2) 0.0387(9) Uani 1 1 d . . . . .
H33 H 0.339466 0.657512 0.960727 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3910(4) 0.4902(3) 0.9030(2) 0.0333(8) Uani 1 1 d . . . . .
H34 H 0.314277 0.476880 0.923868 0.040 Uiso 1 1 calc R U . . .
C35 C 1.0395(5) 0.1976(5) 0.6705(3) 0.0645(14) Uani 1 1 d . . . . .
H35A H 1.067214 0.249019 0.702836 0.097 Uiso 1 1 calc R U . . .
H35B H 1.034590 0.232418 0.615113 0.097 Uiso 1 1 calc R U . . .
H35C H 1.107225 0.103408 0.674585 0.097 Uiso 1 1 calc R U . . .
C36 C 0.5330(6) 0.7405(4) 0.9160(3) 0.0570(13) Uani 1 1 d . . . . .
H36A H 0.442884 0.818759 0.915918 0.085 Uiso 1 1 calc R U . . .
H36B H 0.595122 0.757271 0.876823 0.085 Uiso 1 1 calc R U . . .
H36C H 0.571403 0.723586 0.968632 0.085 Uiso 1 1 calc R U . . .
S1 S -0.23487(12) 0.72638(10) 0.65480(6) 0.0436(3) Uani 1 1 d . . . . .
F1 F -0.0566(4) 0.6699(4) 0.5365(2) 0.1139(15) Uani 1 1 d . . . . .
F2 F 0.0268(4) 0.6576(5) 0.6481(2) 0.1215(16) Uani 1 1 d . . . . .
F3 F -0.0266(5) 0.5057(4) 0.6202(3) 0.145(2) Uani 1 1 d . . . . .
O1 O -0.2224(4) 0.6780(3) 0.73552(17) 0.0573(8) Uani 1 1 d . . . . .
O2 O -0.2564(4) 0.8625(3) 0.6407(2) 0.0750(11) Uani 1 1 d . . . . .
O3 O -0.3189(4) 0.6917(4) 0.6100(2) 0.0739(11) Uani 1 1 d . . . . .
C37 C -0.0659(6) 0.6363(6) 0.6124(3) 0.0726(16) Uani 1 1 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
Ru1 C6 2.032(3) . ?
Ru1 N7 2.047(3) . ?
Ru1 N6 2.053(3) . ?
Ru1 N1 2.063(3) . ?
Ru1 N4 2.064(3) . ?
Ru1 N5 2.141(3) . ?
Cl1 C10 1.748(5) . ?
N1 C5 1.353(4) . ?
N1 C1 1.355(4) . ?
N2 C5 1.366(4) . ?
N2 C6 1.406(4) . ?
N2 H2 0.8800 . ?
N3 C6 1.301(4) . ?
N3 C7 1.392(5) . ?
N4 C13 1.351(4) . ?
N4 C17 1.364(4) . ?
N5 C22 1.343(4) . ?
N5 C18 1.349(4) . ?
N6 C25 1.344(5) . ?
N6 C29 1.361(5) . ?
N7 C34 1.341(4) . ?
N7 C30 1.361(5) . ?
C1 C2 1.370(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(5) . ?
C4 H4 0.9500 . ?
C7 C8 1.394(6) . ?
C7 C12 1.397(5) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(7) . ?
C11 C12 1.374(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(5) . ?
C15 C23 1.493(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.480(4) . ?
C18 C19 1.388(5) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(6) . ?
C20 C24 1.505(5) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(6) . ?
C27 C35 1.506(6) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.470(5) . ?
C30 C31 1.395(5) . ?
C31 C32 1.374(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(6) . ?
C32 C36 1.501(5) . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S1 O1 1.420(3) . ?
S1 O3 1.425(4) . ?
S1 O2 1.436(3) . ?
S1 C37 1.788(6) . ?
F1 C37 1.318(6) . ?
F2 C37 1.328(7) . ?
F3 C37 1.326(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru1 N7 95.74(12) . . ?
C6 Ru1 N6 99.80(12) . . ?
N7 Ru1 N6 78.77(12) . . ?
C6 Ru1 N1 79.91(12) . . ?
N7 Ru1 N1 95.34(11) . . ?
N6 Ru1 N1 174.06(11) . . ?
C6 Ru1 N4 95.42(12) . . ?
N7 Ru1 N4 168.35(10) . . ?
N6 Ru1 N4 96.00(11) . . ?
N1 Ru1 N4 89.92(11) . . ?
C6 Ru1 N5 171.82(12) . . ?
N7 Ru1 N5 91.61(11) . . ?
N6 Ru1 N5 85.13(11) . . ?
N1 Ru1 N5 95.86(11) . . ?
N4 Ru1 N5 77.48(11) . . ?
C5 N1 C1 118.0(3) . . ?
C5 N1 Ru1 114.8(2) . . ?
C1 N1 Ru1 127.2(2) . . ?
C5 N2 C6 120.0(3) . . ?
C5 N2 H2 120.0 . . ?
C6 N2 H2 120.0 . . ?
C6 N3 C7 123.0(3) . . ?
C13 N4 C17 116.7(3) . . ?
C13 N4 Ru1 126.3(2) . . ?
C17 N4 Ru1 117.0(2) . . ?
C22 N5 C18 117.9(3) . . ?
C22 N5 Ru1 126.9(2) . . ?
C18 N5 Ru1 114.9(2) . . ?
C25 N6 C29 117.8(3) . . ?
C25 N6 Ru1 126.7(3) . . ?
C29 N6 Ru1 115.4(2) . . ?
C34 N7 C30 117.6(3) . . ?
C34 N7 Ru1 126.3(3) . . ?
C30 N7 Ru1 114.9(2) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 N2 114.4(3) . . ?
N1 C5 C4 121.4(3) . . ?
N2 C5 C4 124.2(3) . . ?
N3 C6 N2 111.2(3) . . ?
N3 C6 Ru1 138.0(3) . . ?
N2 C6 Ru1 110.8(2) . . ?
N3 C7 C8 122.2(3) . . ?
N3 C7 C12 120.1(4) . . ?
C8 C7 C12 117.3(4) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 Cl1 120.1(4) . . ?
C9 C10 Cl1 118.6(4) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.7(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
N4 C13 C14 123.5(3) . . ?
N4 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 116.3(3) . . ?
C14 C15 C23 122.0(3) . . ?
C16 C15 C23 121.7(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N4 C17 C16 121.8(3) . . ?
N4 C17 C18 115.2(3) . . ?
C16 C17 C18 123.0(3) . . ?
N5 C18 C19 122.0(3) . . ?
N5 C18 C17 115.0(3) . . ?
C19 C18 C17 123.0(3) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 C24 121.6(3) . . ?
C19 C20 C24 120.8(4) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N5 C22 C21 122.6(3) . . ?
N5 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C26 122.3(4) . . ?
N6 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 117.1(4) . . ?
C26 C27 C35 121.4(4) . . ?
C28 C27 C35 121.4(4) . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
N6 C29 C28 121.6(4) . . ?
N6 C29 C30 114.3(3) . . ?
C28 C29 C30 124.1(4) . . ?
N7 C30 C31 121.5(3) . . ?
N7 C30 C29 114.8(3) . . ?
C31 C30 C29 123.7(3) . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 117.3(4) . . ?
C31 C32 C36 121.4(4) . . ?
C33 C32 C36 121.3(4) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N7 C34 C33 123.1(4) . . ?
N7 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 S1 O3 115.3(2) . . ?
O1 S1 O2 115.0(2) . . ?
O3 S1 O2 114.4(2) . . ?
O1 S1 C37 104.0(2) . . ?
O3 S1 C37 103.6(3) . . ?
O2 S1 C37 102.1(3) . . ?
F1 C37 F3 107.8(5) . . ?
F1 C37 F2 106.7(6) . . ?
F3 C37 F2 106.5(5) . . ?
F1 C37 S1 112.9(4) . . ?
F3 C37 S1 111.1(5) . . ?
F2 C37 S1 111.5(4) . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_1_b
_database_code_depnum_ccdc_archive 'CCDC 2076384'
loop_
_audit_author_name
_audit_author_address
'Shek Man Yiu'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Cl F6 N7 O3 Ru S'
_chemical_formula_weight         947.35

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.1118(2)
_cell_length_b                   45.0472(12)
_cell_length_c                   10.0818(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.4150(10)
_cell_angle_gamma                90
_cell_volume                     4130.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      72.35

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41339
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.925
_diffrn_reflns_theta_max         72.429
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7431
_reflns_number_gt                7211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7431
_refine_ls_number_parameters     535
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.005
_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 0.49410(3) 0.63634(2) 0.32243(2) 0.02844(7) Uani 1 1 d . . . . .
Cl1 Cl 0.96763(15) 0.58587(3) 1.08721(11) 0.0722(3) Uani 1 1 d . . . . .
F1 F 0.8479(3) 0.53538(6) 0.4404(3) 0.0699(7) Uani 1 1 d . . . . .
F2 F 0.7347(4) 0.50032(6) 0.3316(3) 0.0828(9) Uani 1 1 d . . . . .
F3 F 0.6303(4) 0.52322(6) 0.4844(3) 0.0755(8) Uani 1 1 d . . . . .
N1 N 0.5574(3) 0.59738(6) 0.2341(3) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.6524(3) 0.58751(6) 0.4508(3) 0.0325(5) Uani 1 1 d . . . . .
N3 N 0.6414(3) 0.62681(6) 0.5944(3) 0.0346(5) Uani 1 1 d . . . . .
H3A H 0.609922 0.644870 0.604254 0.041 Uiso 1 1 calc R U . . .
N4 N 0.4183(3) 0.67163(6) 0.4301(3) 0.0334(5) Uani 1 1 d . . . . .
N5 N 0.3035(3) 0.61882(6) 0.3883(2) 0.0333(5) Uani 1 1 d . . . . .
N6 N 0.6634(3) 0.66015(6) 0.2453(3) 0.0312(5) Uani 1 1 d . . . . .
N7 N 0.3908(3) 0.65554(6) 0.1452(2) 0.0335(5) Uani 1 1 d . . . . .
C1 C 0.5339(4) 0.58898(9) 0.1068(3) 0.0449(7) Uani 1 1 d . . . . .
H1 H 0.492512 0.602750 0.045330 0.054 Uiso 1 1 calc R U . . .
C2 C 0.5679(6) 0.56102(10) 0.0626(4) 0.0578(10) Uani 1 1 d . . . . .
H2 H 0.550062 0.555796 -0.027227 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6287(5) 0.54085(9) 0.1531(4) 0.0525(9) Uani 1 1 d . . . . .
H3 H 0.651560 0.521527 0.125718 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6557(4) 0.54915(8) 0.2833(4) 0.0410(7) Uani 1 1 d . . . . .
C5 C 0.6231(3) 0.57805(7) 0.3243(3) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.6086(3) 0.61519(6) 0.4710(3) 0.0293(5) Uani 1 1 d . . . . .
C7 C 0.7168(3) 0.61502(7) 0.7091(3) 0.0326(6) Uani 1 1 d . . . . .
C8 C 0.7667(4) 0.58572(7) 0.7219(3) 0.0395(7) Uani 1 1 d . . . . .
H8 H 0.747866 0.572143 0.652130 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8444(5) 0.57673(8) 0.8382(4) 0.0479(8) Uani 1 1 d . . . . .
H9 H 0.879438 0.557157 0.846701 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8696(4) 0.59666(9) 0.9409(4) 0.0458(8) Uani 1 1 d . . . . .
C11 C 0.8178(4) 0.62519(9) 0.9318(3) 0.0442(7) Uani 1 1 d . . . . .
H11 H 0.834207 0.638387 1.003324 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7410(4) 0.63445(7) 0.8162(4) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.705003 0.653982 0.809904 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7170(5) 0.52716(8) 0.3835(4) 0.0504(9) Uani 1 1 d . . . . .
C14 C 0.4836(4) 0.69803(8) 0.4466(4) 0.0444(7) Uani 1 1 d . . . . .
H14 H 0.576212 0.700924 0.412363 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4200(5) 0.72128(9) 0.5122(5) 0.0583(10) Uani 1 1 d . . . . .
H15 H 0.468636 0.739629 0.521870 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2843(5) 0.71715(11) 0.5632(5) 0.0604(11) Uani 1 1 d . . . . .
H16 H 0.239222 0.732656 0.608118 0.072 Uiso 1 1 calc R U . . .
C17 C 0.2154(5) 0.68997(11) 0.5473(4) 0.0505(10) Uani 1 1 d . . . . .
H17 H 0.122822 0.686814 0.581302 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2842(4) 0.66719(8) 0.4804(3) 0.0367(6) Uani 1 1 d . . . . .
C19 C 0.2207(4) 0.63766(7) 0.4584(3) 0.0363(7) Uani 1 1 d . . . . .
C20 C 0.0857(4) 0.62888(10) 0.5029(4) 0.0474(8) Uani 1 1 d . . . . .
H20 H 0.030590 0.642089 0.552254 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0330(4) 0.60087(10) 0.4745(4) 0.0522(9) Uani 1 1 d . . . . .
H21 H -0.059228 0.594901 0.502077 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1183(4) 0.58157(9) 0.4045(4) 0.0478(8) Uani 1 1 d . . . . .
H22 H 0.085623 0.562167 0.385278 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2525(4) 0.59135(8) 0.3635(4) 0.0420(7) Uani 1 1 d . . . . .
H23 H 0.310109 0.578179 0.316266 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7995(4) 0.66259(8) 0.3039(3) 0.0402(7) Uani 1 1 d . . . . .
H24 H 0.822722 0.651602 0.381566 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9065(4) 0.68049(9) 0.2548(4) 0.0476(8) Uani 1 1 d . . . . .
H25 H 1.000314 0.681746 0.298491 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8729(4) 0.69657(8) 0.1400(4) 0.0449(8) Uani 1 1 d . . . . .
H26 H 0.944108 0.708859 0.104468 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7340(4) 0.69439(8) 0.0782(4) 0.0396(8) Uani 1 1 d . . . . .
H27 H 0.709244 0.705188 0.000287 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6312(4) 0.67598(7) 0.1332(3) 0.0320(6) Uani 1 1 d . . . . .
C29 C 0.4798(3) 0.67269(7) 0.0744(3) 0.0330(6) Uani 1 1 d . . . . .
C30 C 0.4286(4) 0.68605(8) -0.0443(3) 0.0431(7) Uani 1 1 d . . . . .
H30 H 0.492549 0.697199 -0.094482 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2833(5) 0.68271(10) -0.0870(4) 0.0517(9) Uani 1 1 d . . . . .
H31 H 0.246518 0.691949 -0.165719 0.062 Uiso 1 1 calc R U . . .
C32 C 0.1919(4) 0.66569(10) -0.0133(4) 0.0505(8) Uani 1 1 d . . . . .
H32 H 0.092098 0.663374 -0.040437 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2503(4) 0.65207(9) 0.1015(4) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.188906 0.639977 0.150208 0.052 Uiso 1 1 calc R U . . .
S1 S 0.33070(10) 0.79073(2) 0.20346(9) 0.04399(18) Uani 1 1 d . . . . .
F4 F 0.2503(4) 0.75341(9) 0.0134(4) 0.0876(10) Uani 1 1 d . . . . .
F5 F 0.4731(4) 0.74980(10) 0.0820(7) 0.129(2) Uani 1 1 d . . . . .
F6 F 0.3053(7) 0.73285(8) 0.1946(5) 0.1181(16) Uani 1 1 d . . . . .
O1 O 0.3525(5) 0.81138(8) 0.1002(4) 0.0730(9) Uani 1 1 d . . . . .
O2 O 0.4465(5) 0.78939(10) 0.3036(5) 0.0868(12) Uani 1 1 d . . . . .
O3 O 0.1866(4) 0.79094(10) 0.2497(4) 0.0749(10) Uani 1 1 d . . . . .
C34 C 0.3421(5) 0.75492(10) 0.1181(5) 0.0553(9) Uani 1 1 d . . . . .
C35 C 0.2950(14) 0.6033(2) 0.7999(9) 0.141(4) Uani 1 1 d D . . . .
H35A H 0.363770 0.619597 0.794328 0.211 Uiso 1 1 calc R U . . .
H35B H 0.284115 0.598320 0.892426 0.211 Uiso 1 1 calc R U . . .
H35C H 0.200279 0.609060 0.758832 0.211 Uiso 1 1 calc R U . . .
C36 C 0.3486(8) 0.5782(3) 0.7328(7) 0.125(4) Uani 1 1 d D . . . .
H36A H 0.449748 0.574427 0.767108 0.149 Uiso 1 1 calc R U . . .
H36B H 0.351929 0.583161 0.638373 0.149 Uiso 1 1 calc R U . . .
C37 C 0.2598(9) 0.5495(2) 0.7448(9) 0.114(3) Uani 1 1 d D . . . .
H37A H 0.252217 0.545412 0.839571 0.136 Uiso 1 1 calc R U . . .
H37B H 0.159944 0.553327 0.707037 0.136 Uiso 1 1 calc R U . . .
C38 C 0.3156(15) 0.5214(3) 0.680(2) 0.196(7) Uani 1 1 d D . . . .
H38A H 0.418853 0.518619 0.710554 0.236 Uiso 1 1 calc R U . . .
H38B H 0.312912 0.524640 0.583821 0.236 Uiso 1 1 calc R U . . .
C39 C 0.2334(16) 0.4926(3) 0.7056(19) 0.176(6) Uani 1 1 d D . . . .
H39A H 0.284159 0.475792 0.666546 0.211 Uiso 1 1 calc R U . . .
H39B H 0.230941 0.489138 0.801392 0.211 Uiso 1 1 calc R U . . .
C40 C 0.085(2) 0.4948(3) 0.647(2) 0.208(8) Uani 1 1 d D . . . .
H40A H 0.086274 0.505355 0.562977 0.312 Uiso 1 1 calc R U . . .
H40B H 0.024350 0.505412 0.706491 0.312 Uiso 1 1 calc R U . . .
H40C H 0.045536 0.475004 0.631087 0.312 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 C6 2.014(3) . ?
Ru1 N5 2.054(3) . ?
Ru1 N1 2.066(3) . ?
Ru1 N4 2.067(3) . ?
Ru1 N6 2.068(3) . ?
Ru1 N7 2.151(2) . ?
Cl1 C10 1.747(4) . ?
F1 C13 1.345(5) . ?
F2 C13 1.331(4) . ?
F3 C13 1.336(5) . ?
N1 C1 1.343(4) . ?
N1 C5 1.371(4) . ?
N2 C6 1.328(4) . ?
N2 C5 1.356(4) . ?
N3 C6 1.366(4) . ?
N3 C7 1.413(4) . ?
N3 H3A 0.8700 . ?
N4 C14 1.335(5) . ?
N4 C18 1.365(4) . ?
N5 C23 1.340(5) . ?
N5 C19 1.361(5) . ?
N6 C24 1.346(4) . ?
N6 C28 1.354(4) . ?
N7 C33 1.338(4) . ?
N7 C29 1.354(4) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.403(5) . ?
C4 C13 1.499(5) . ?
C7 C12 1.398(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(6) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.380(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.462(5) . ?
C19 C20 1.392(5) . ?
C20 C21 1.374(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9400 . ?
C28 C29 1.477(5) . ?
C29 C30 1.394(4) . ?
C30 C31 1.376(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.381(6) . ?
C31 H31 0.9400 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
S1 O2 1.418(4) . ?
S1 O3 1.419(3) . ?
S1 O1 1.419(4) . ?
S1 C34 1.834(4) . ?
F4 C34 1.309(6) . ?
F5 C34 1.290(6) . ?
F6 C34 1.313(7) . ?
C35 C36 1.417(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.534(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.527(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.529(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.446(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru1 N5 89.33(11) . . ?
C6 Ru1 N1 76.88(11) . . ?
N5 Ru1 N1 94.36(11) . . ?
C6 Ru1 N4 98.49(11) . . ?
N5 Ru1 N4 79.07(11) . . ?
N1 Ru1 N4 172.10(10) . . ?
C6 Ru1 N6 99.20(11) . . ?
N5 Ru1 N6 170.05(10) . . ?
N1 Ru1 N6 92.57(10) . . ?
N4 Ru1 N6 94.51(10) . . ?
C6 Ru1 N7 171.92(12) . . ?
N5 Ru1 N7 94.94(10) . . ?
N1 Ru1 N7 95.93(10) . . ?
N4 Ru1 N7 89.07(10) . . ?
N6 Ru1 N7 77.22(10) . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Ru1 128.2(2) . . ?
C5 N1 Ru1 112.1(2) . . ?
C6 N2 C5 113.3(3) . . ?
C6 N3 C7 132.1(3) . . ?
C6 N3 H3A 114.0 . . ?
C7 N3 H3A 114.0 . . ?
C14 N4 C18 119.1(3) . . ?
C14 N4 Ru1 126.2(2) . . ?
C18 N4 Ru1 114.6(2) . . ?
C23 N5 C19 118.5(3) . . ?
C23 N5 Ru1 125.8(2) . . ?
C19 N5 Ru1 115.7(2) . . ?
C24 N6 C28 118.1(3) . . ?
C24 N6 Ru1 124.5(2) . . ?
C28 N6 Ru1 117.2(2) . . ?
C33 N7 C29 118.9(3) . . ?
C33 N7 Ru1 126.2(2) . . ?
C29 N7 Ru1 114.9(2) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 C13 120.1(3) . . ?
C5 C4 C13 119.5(3) . . ?
N2 C5 N1 118.5(3) . . ?
N2 C5 C4 122.4(3) . . ?
N1 C5 C4 119.1(3) . . ?
N2 C6 N3 116.6(3) . . ?
N2 C6 Ru1 118.5(2) . . ?
N3 C6 Ru1 124.9(2) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 N3 116.3(3) . . ?
C8 C7 N3 124.7(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 Cl1 118.3(3) . . ?
C9 C10 Cl1 120.4(3) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
F2 C13 F3 105.6(3) . . ?
F2 C13 F1 107.0(3) . . ?
F3 C13 F1 105.2(4) . . ?
F2 C13 C4 112.6(3) . . ?
F3 C13 C4 112.8(3) . . ?
F1 C13 C4 113.0(3) . . ?
N4 C14 C15 122.5(4) . . ?
N4 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N4 C18 C17 120.6(4) . . ?
N4 C18 C19 115.6(3) . . ?
C17 C18 C19 123.8(3) . . ?
N5 C19 C20 121.2(3) . . ?
N5 C19 C18 114.8(3) . . ?
C20 C19 C18 124.0(3) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N5 C23 C22 122.7(4) . . ?
N5 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N6 C24 C25 122.9(3) . . ?
N6 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N6 C28 C27 122.0(3) . . ?
N6 C28 C29 115.7(3) . . ?
C27 C28 C29 122.4(3) . . ?
N7 C29 C30 121.2(3) . . ?
N7 C29 C28 114.8(3) . . ?
C30 C29 C28 123.9(3) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
N7 C33 C32 122.3(3) . . ?
N7 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
O2 S1 O3 115.5(3) . . ?
O2 S1 O1 114.8(3) . . ?
O3 S1 O1 114.2(3) . . ?
O2 S1 C34 103.7(2) . . ?
O3 S1 C34 103.8(2) . . ?
O1 S1 C34 102.6(2) . . ?
F5 C34 F4 108.7(5) . . ?
F5 C34 F6 107.7(5) . . ?
F4 C34 F6 105.1(5) . . ?
F5 C34 S1 111.7(3) . . ?
F4 C34 S1 111.9(3) . . ?
F6 C34 S1 111.5(4) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 115.8(8) . . ?
C35 C36 H36A 108.3 . . ?
C37 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C37 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C36 118.4(9) . . ?
C38 C37 H37A 107.7 . . ?
C36 C37 H37A 107.7 . . ?
C38 C37 H37B 107.7 . . ?
C36 C37 H37B 107.7 . . ?
H37A C37 H37B 107.1 . . ?
C37 C38 C39 117.0(12) . . ?
C37 C38 H38A 108.0 . . ?
C39 C38 H38A 108.0 . . ?
C37 C38 H38B 108.0 . . ?
C39 C38 H38B 108.0 . . ?
H38A C38 H38B 107.3 . . ?
C40 C39 C38 109.1(12) . . ?
C40 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048



