# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_mw347_rintegrated_a
_database_code_depnum_ccdc_archive 'CCDC 1935270'
loop_
_audit_author_name
_audit_author_address
'Duane Hean'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT090_mw347_rintegrated_a 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.32 Note  
RESPONSE: Multiple attempts when made to grow X-ray quality crystals for
this structure, however of all the crystals analyzed this crystal was the
best quality. As a result of the low quality and disorder within the lattice,
the crystal diffracts poorly and data was truncated to only include observable
reflections. However, we feel that the data collected is sufficient for the
purpose of structure determination.
;
_vrf_PLAT342_mw347_rintegrated_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02321 Ang.  
RESPONSE: Multiple attempts when made to grow X-ray quality crystals for
this structure, however of all the crystals analyzed this crystal was the
best quality. As a result of the low quality and disorder within the lattice,
the crystal diffracts poorly and data was truncated to only include observable
reflections. However, we feel that the data collected is sufficient for the
purpose of structure determination. 
;
# end Validation Reply Form
_audit_creation_date             2019-06-19
_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         'C34 H18 F12 N6 Ru S4, 1.47(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C38.42 H26.84 F24 N6 O1.48 P2 Ru S4'
_chemical_formula_weight         1343.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8439(13)
_cell_length_b                   13.1556(14)
_cell_length_c                   16.6663(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.866(3)
_cell_angle_gamma                90
_cell_volume                     2471.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      24.803
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0839 before and 0.0702 after correction. The Ratio of minimum to maximum transmission is 0.8556. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31339
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.934
_diffrn_reflns_theta_max         24.934
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6584
_reflns_number_total             8399
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     1897
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      0.987
_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)+(0.0919P)²+12.5793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(9)
 0.50(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P1-F17 \\sim P1-F16 \\sim P1-F15 \\sim P1-F18 \\sim P1-F14 \\sim P1-F13
 with sigma of 0.01
 F14-F17 \\sim F14-F18 \\sim F14-F13 \\sim F14-F15
 with sigma of 0.01
 P1A-F13A \\sim P1A-F14A \\sim P1A-F17A \\sim P1A-F18A \\sim P1A-F16A \\sim
P1A-F15A
 with sigma of 0.01
 P2-F21 \\sim P2-F22 \\sim P2-F24 \\sim P2-F19 \\sim P2-F20 \\sim P2-F23
 with sigma of 0.01
 F21-F22 \\sim F21-F24 \\sim F21-F20 \\sim F21-F23
 with sigma of 0.01
 P2A-F19A \\sim P2-F21
 with sigma of 0.01
 P2A-F19A \\sim P2A-F22A \\sim P2A-F23A \\sim P2A-F20A \\sim P2A-F24A \\sim
P2A-F21A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(P1) = Uanis(P1A)
Uanis(P2A) = Uanis(P2)
Uanis(C23) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C22)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(O2)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(O1)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=FVAR(3)
 Sof(P1A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(4)
 Sof(P1)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
 Sof(P2A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(5)
 Sof(P2)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=FVAR(5)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C25(H25), C26(H26), C27(H27), C30(H30),
  C33(H33), C34(H34)
7.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_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
Ru1 Ru 0.71071(10) 0.50077(10) 0.74200(7) 0.0225(3) Uani 1 1 d . U . . .
S1 S 0.9295(4) 0.6730(3) 0.7471(3) 0.0317(10) Uani 1 1 d . U . . .
S2 S 0.5273(4) 0.6161(3) 0.8367(3) 0.0294(9) Uani 1 1 d . U . . .
S3 S 0.5265(3) 0.3180(3) 0.7756(3) 0.0270(9) Uani 1 1 d . U . . .
S4 S 0.8571(4) 0.3941(3) 0.6140(3) 0.0280(9) Uani 1 1 d . U . . .
F1 F 1.2958(13) 0.3570(16) 0.8235(12) 0.117(6) Uani 1 1 d . U . . .
F2 F 1.3310(9) 0.4960(14) 0.8817(9) 0.086(4) Uani 1 1 d . U . . .
F3 F 1.3004(10) 0.3699(13) 0.9497(10) 0.097(5) Uani 1 1 d . U . . .
F4 F 0.1163(9) 0.5998(12) 0.5074(8) 0.075(4) Uani 1 1 d . U . . .
F5 F 0.1074(10) 0.6279(13) 0.6310(9) 0.083(4) Uani 1 1 d . U . . .
F6 F 0.0947(9) 0.4796(10) 0.5846(9) 0.078(4) Uani 1 1 d . U . . .
F7 F 0.8156(12) 0.3401(13) 1.1580(7) 0.087(5) Uani 1 1 d . U . . .
F8 F 0.7107(15) 0.2161(11) 1.0959(9) 0.083(4) Uani 1 1 d . U . . .
F9 F 0.6233(13) 0.3461(12) 1.1215(8) 0.081(4) Uani 1 1 d . U . . .
N1 N 0.8968(11) 0.4766(9) 0.7928(7) 0.026(3) Uani 1 1 d . U . . .
N2 N 0.7330(11) 0.6489(9) 0.7936(8) 0.022(2) Uani 1 1 d . U . . .
N3 N 0.5290(10) 0.5257(8) 0.6911(7) 0.019(3) Uani 1 1 d . U . . .
N4 N 0.7061(10) 0.4449(9) 0.8577(8) 0.021(2) Uani 1 1 d . U . . .
N5 N 0.6934(12) 0.3527(9) 0.6929(8) 0.024(3) Uani 1 1 d . U . . .
N6 N 0.7239(10) 0.5580(9) 0.6270(7) 0.019(2) Uani 1 1 d . U . . .
C1 C 0.9349(13) 0.3885(12) 0.8253(9) 0.027(3) Uani 1 1 d . U . . .
H1 H 0.878356 0.339234 0.829577 0.032 Uiso 1 1 calc R . . . .
C2 C 1.0541(15) 0.3630(14) 0.8540(11) 0.038(4) Uani 1 1 d . U . . .
H2 H 1.080267 0.297466 0.875807 0.046 Uiso 1 1 calc R . . . .
C3 C 1.1356(14) 0.4412(14) 0.8487(11) 0.035(4) Uani 1 1 d . U . . .
C4 C 1.2671(17) 0.4121(19) 0.8762(15) 0.057(4) Uani 1 1 d . U . . .
C5 C 1.0972(14) 0.5318(14) 0.8164(11) 0.040(4) Uani 1 1 d . U . . .
H5 H 1.150976 0.583154 0.811401 0.047 Uiso 1 1 calc R . . . .
C6 C 0.9739(12) 0.5488(12) 0.7898(9) 0.023(3) Uani 1 1 d . U . . .
C7 C 0.8234(14) 0.7078(12) 0.7976(10) 0.028(3) Uani 1 1 d . U . . .
C8 C 0.8435(16) 0.8025(14) 0.8347(13) 0.043(4) Uani 1 1 d . U . . .
H8 H 0.912154 0.841115 0.836852 0.052 Uiso 1 1 calc R . . . .
C9 C 0.757(2) 0.8385(16) 0.8692(16) 0.062(6) Uani 1 1 d . U . . .
H9 H 0.766372 0.904408 0.893710 0.074 Uiso 1 1 calc R . . . .
C10 C 0.6624(18) 0.7846(14) 0.8691(12) 0.046(5) Uani 1 1 d . U . . .
H10 H 0.605447 0.810149 0.893537 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6496(15) 0.6866(12) 0.8309(10) 0.031(3) Uani 1 1 d . U . . .
C12 C 0.4621(14) 0.5779(12) 0.7322(10) 0.027(3) Uani 1 1 d . U . . .
C13 C 0.3396(14) 0.5925(12) 0.6986(10) 0.029(3) Uani 1 1 d . U . . .
H13 H 0.296116 0.627961 0.729104 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2845(14) 0.5536(13) 0.6198(10) 0.029(3) Uani 1 1 d . U . . .
C15 C 0.1508(14) 0.5649(15) 0.5834(11) 0.036(3) Uani 1 1 d . U . . .
C16 C 0.3486(12) 0.5031(15) 0.5760(9) 0.030(3) Uani 1 1 d . U . . .
H16 H 0.310334 0.475067 0.521960 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4689(12) 0.4942(14) 0.6121(8) 0.025(3) Uani 1 1 d . U . . .
H17 H 0.513169 0.463959 0.579530 0.030 Uiso 1 1 calc R . . . .
C18 C 0.7807(13) 0.4774(12) 0.9300(10) 0.0299(16) Uani 1 1 d . U . . .
H18 H 0.834895 0.529081 0.926359 0.036 Uiso 1 1 calc R . . . .
C19 C 0.7876(14) 0.4447(13) 1.0083(10) 0.0299(16) Uani 1 1 d . U . . .
H19 H 0.842319 0.473848 1.056931 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7138(14) 0.3692(13) 1.0147(10) 0.0299(16) Uani 1 1 d . U . . .
C21 C 0.713(2) 0.3223(19) 1.1002(13) 0.057(4) Uani 1 1 d . U . . .
C22 C 0.6303(13) 0.3252(13) 0.9426(10) 0.0299(16) Uani 1 1 d . U . . .
H22 H 0.577573 0.271858 0.945586 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6341(13) 0.3687(13) 0.8671(10) 0.0299(16) Uani 1 1 d . U . . .
C24 C 0.6131(13) 0.2844(11) 0.7112(9) 0.024(3) Uani 1 1 d . U . . .
C25 C 0.6026(16) 0.1830(13) 0.6801(11) 0.039(4) Uani 1 1 d . U . . .
H25 H 0.554629 0.135549 0.697796 0.046 Uiso 1 1 calc R . . . .
C26 C 0.661(2) 0.1532(15) 0.6250(13) 0.055(5) Uani 1 1 d . U . . .
H26 H 0.652391 0.086531 0.602125 0.066 Uiso 1 1 calc R . . . .
C27 C 0.7334(18) 0.2253(13) 0.6038(12) 0.040(4) Uani 1 1 d . U . . .
H27 H 0.770998 0.208154 0.562795 0.047 Uiso 1 1 calc R . . . .
C28 C 0.7526(14) 0.3203(12) 0.6403(10) 0.028(3) Uani 1 1 d . U . . .
C29 C 0.7858(12) 0.5120(13) 0.5840(8) 0.024(3) Uani 1 1 d . U . . .
C30 C 0.8103(14) 0.5586(12) 0.5142(10) 0.029(3) Uani 1 1 d . U . . .
H30 H 0.858540 0.525904 0.485769 0.035 Uiso 1 1 calc R . . . .
C31 C 0.7613(13) 0.6532(12) 0.4891(10) 0.027(3) Uani 1 1 d . U . . .
C32 C 0.7903(17) 0.7076(14) 0.4180(12) 0.040(3) Uani 1 1 d . U . . .
C33 C 0.6912(15) 0.6979(12) 0.5311(10) 0.030(3) Uani 1 1 d . U . . .
H33 H 0.657651 0.763085 0.514683 0.036 Uiso 1 1 calc R . . . .
C34 C 0.6699(14) 0.6469(11) 0.5976(10) 0.028(3) Uani 1 1 d . U . . .
H34 H 0.615833 0.675261 0.623375 0.033 Uiso 1 1 calc R . . . .
F10A F 0.895(4) 0.721(5) 0.421(5) 0.080(15) Uani 0.42(6) 1 d . U P A 2
F11A F 0.747(6) 0.642(3) 0.346(2) 0.064(12) Uani 0.42(6) 1 d . U P A 2
F12A F 0.718(5) 0.786(4) 0.387(4) 0.035(8) Uani 0.42(6) 1 d . U P A 2
O1 O 0.8428(15) 0.9132(19) 0.5947(12) 0.085(8) Uani 0.82(3) 1 d . U P . .
C35 C 1.0539(18) 0.8892(19) 0.6333(13) 0.043(6) Uani 0.82(3) 1 d . U P . .
H35A H 1.079624 0.833577 0.673933 0.065 Uiso 0.82(3) 1 calc GR . P . .
H35B H 1.117066 0.940129 0.643303 0.065 Uiso 0.82(3) 1 calc GR . P . .
H35C H 1.036460 0.862380 0.575916 0.065 Uiso 0.82(3) 1 calc GR . P . .
C36 C 0.946(2) 0.937(2) 0.6434(14) 0.054(6) Uani 0.82(3) 1 d . U P . .
C37 C 0.956(3) 1.015(3) 0.7097(16) 0.088(10) Uani 0.82(3) 1 d . U P . .
H37A H 0.970325 1.081738 0.688432 0.132 Uiso 0.82(3) 1 calc GR . P . .
H37B H 1.021949 0.998002 0.759954 0.132 Uiso 0.82(3) 1 calc GR . P . .
H37C H 0.881959 1.017195 0.724413 0.132 Uiso 0.82(3) 1 calc GR . P . .
O2 O 0.579(2) 0.652(2) 1.0338(13) 0.072(8) Uani 0.65(3) 1 d . U P . .
C38 C 0.705(3) 0.601(3) 1.164(2) 0.072(11) Uani 0.65(3) 1 d . U P . .
H38A H 0.763651 0.633781 1.142641 0.109 Uiso 0.65(3) 1 calc GR . P . .
H38B H 0.728292 0.530166 1.179191 0.109 Uiso 0.65(3) 1 calc GR . P . .
H38C H 0.700380 0.637127 1.214764 0.109 Uiso 0.65(3) 1 calc GR . P . .
C39 C 0.585(2) 0.603(2) 1.0978(17) 0.039(6) Uani 0.65(3) 1 d . U P . .
C40 C 0.484(2) 0.552(2) 1.115(2) 0.053(8) Uani 0.65(3) 1 d . U P . .
H40A H 0.432783 0.602453 1.129798 0.080 Uiso 0.65(3) 1 calc GR . P . .
H40B H 0.513932 0.504511 1.162677 0.080 Uiso 0.65(3) 1 calc GR . P . .
H40C H 0.438126 0.513818 1.065296 0.080 Uiso 0.65(3) 1 calc GR . P . .
P1 P 0.4647(12) 0.8871(7) 0.6173(6) 0.039(3) Uani 0.634(15) 1 d D U P B 1
P2 P 1.0747(12) 0.6270(12) 1.0614(8) 0.037(2) Uani 0.53(2) 1 d D U P C 1
F10 F 0.886(4) 0.766(3) 0.4465(19) 0.077(10) Uani 0.58(6) 1 d . U P A 1
F11 F 0.831(4) 0.645(2) 0.369(2) 0.064(9) Uani 0.58(6) 1 d . U P A 1
F12 F 0.707(5) 0.760(5) 0.373(4) 0.089(15) Uani 0.58(6) 1 d . U P A 1
F13 F 0.488(2) 0.9425(14) 0.7048(10) 0.079(7) Uani 0.634(15) 1 d D U P B 1
F14 F 0.3251(16) 0.8805(14) 0.6004(12) 0.066(7) Uani 0.634(15) 1 d D U P B 1
F15 F 0.4585(16) 0.8331(13) 0.5307(9) 0.051(4) Uani 0.634(15) 1 d D U P B 1
F16 F 0.6041(14) 0.8920(17) 0.6316(15) 0.062(6) Uani 0.634(15) 1 d D U P B 1
F17 F 0.4875(14) 0.7792(10) 0.6624(11) 0.047(4) Uani 0.634(15) 1 d D U P B 1
F18 F 0.4553(12) 0.9932(12) 0.5697(10) 0.043(4) Uani 0.634(15) 1 d D U P B 1
F19 F 1.092(2) 0.7414(14) 1.0350(18) 0.038(5) Uani 0.53(2) 1 d D U P C 1
F20 F 1.2074(15) 0.6021(14) 1.063(2) 0.065(7) Uani 0.53(2) 1 d D U P C 1
F21 F 1.0576(15) 0.5128(14) 1.0881(13) 0.054(6) Uani 0.53(2) 1 d D U P C 1
F22 F 0.9400(16) 0.6521(15) 1.0556(17) 0.042(5) Uani 0.53(2) 1 d D U P C 1
F23 F 1.028(3) 0.5967(19) 0.9641(10) 0.057(7) Uani 0.53(2) 1 d D U P C 1
F24 F 1.118(2) 0.6614(14) 1.1582(10) 0.053(6) Uani 0.53(2) 1 d D U P C 1
P1A P 0.438(2) 0.8760(13) 0.6285(11) 0.039(3) Uani 0.366(15) 1 d D U P B 2
F13A F 0.299(3) 0.873(3) 0.583(2) 0.040(7) Uani 0.366(15) 1 d D U P B 2
F14A F 0.430(3) 0.840(2) 0.7172(14) 0.048(7) Uani 0.366(15) 1 d D U P B 2
F15A F 0.577(3) 0.888(4) 0.666(2) 0.068(9) Uani 0.366(15) 1 d D U P B 2
F16A F 0.439(3) 0.914(3) 0.5384(15) 0.055(8) Uani 0.366(15) 1 d D U P B 2
F17A F 0.423(3) 0.9893(19) 0.655(2) 0.062(8) Uani 0.366(15) 1 d D U P B 2
F18A F 0.449(3) 0.7642(18) 0.596(2) 0.049(7) Uani 0.366(15) 1 d D U P B 2
P2A P 1.0943(16) 0.6192(15) 1.0526(10) 0.037(2) Uani 0.47(2) 1 d D U P C 2
F19A F 1.057(2) 0.5027(17) 1.035(2) 0.072(8) Uani 0.47(2) 1 d D U P C 2
F20A F 0.991(3) 0.638(2) 1.0945(19) 0.053(7) Uani 0.47(2) 1 d D U P C 2
F21A F 1.188(2) 0.587(3) 1.1404(14) 0.080(9) Uani 0.47(2) 1 d D U P C 2
F22A F 1.193(2) 0.599(3) 1.007(2) 0.069(8) Uani 0.47(2) 1 d D U P C 2
F23A F 1.005(2) 0.648(3) 0.9624(13) 0.058(8) Uani 0.47(2) 1 d D U P C 2
F24A F 1.139(4) 0.734(2) 1.067(3) 0.077(10) Uani 0.47(2) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.128(13) . ?
Ru1 N2 2.113(12) . ?
Ru1 N3 2.083(11) . ?
Ru1 N4 2.079(12) . ?
Ru1 N5 2.099(12) . ?
Ru1 N6 2.109(12) . ?
S1 C6 1.796(16) . ?
S1 C7 1.774(17) . ?
S2 C11 1.748(17) . ?
S2 C12 1.749(16) . ?
S3 C23 1.789(17) . ?
S3 C24 1.754(16) . ?
S4 C28 1.732(16) . ?
S4 C29 1.764(16) . ?
F1 C4 1.26(3) . ?
F2 C4 1.33(3) . ?
F3 C4 1.29(2) . ?
F4 C15 1.29(2) . ?
F5 C15 1.35(2) . ?
F6 C15 1.31(2) . ?
F7 C21 1.32(2) . ?
F8 C21 1.40(3) . ?
F9 C21 1.25(3) . ?
N1 C1 1.30(2) . ?
N1 C6 1.329(19) . ?
N2 C7 1.31(2) . ?
N2 C11 1.41(2) . ?
N3 C12 1.379(19) . ?
N3 C17 1.355(18) . ?
N4 C18 1.33(2) . ?
N4 C23 1.356(19) . ?
N5 C24 1.408(19) . ?
N5 C28 1.35(2) . ?
N6 C29 1.319(19) . ?
N6 C34 1.350(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.43(3) . ?
C3 C4 1.53(2) . ?
C3 C5 1.33(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.41(2) . ?
C7 C8 1.38(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.32(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(2) . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 C15 1.52(2) . ?
C14 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.35(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.35(2) . ?
C20 C21 1.56(3) . ?
C20 C22 1.42(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.40(2) . ?
C24 C25 1.42(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.36(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.40(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(2) . ?
C29 C30 1.42(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.38(2) . ?
C31 C32 1.51(2) . ?
C31 C33 1.37(2) . ?
C32 F10A 1.23(4) . ?
C32 F11A 1.44(4) . ?
C32 F12A 1.34(6) . ?
C32 F10 1.33(3) . ?
C32 F11 1.35(3) . ?
C32 F12 1.25(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9500 . ?
O1 C36 1.28(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.47(3) . ?
C36 C37 1.49(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O2 C39 1.23(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.51(4) . ?
C39 C40 1.48(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P1 F13 1.578(11) . ?
P1 F14 1.591(12) . ?
P1 F15 1.589(11) . ?
P1 F16 1.596(12) . ?
P1 F17 1.590(11) . ?
P1 F18 1.592(11) . ?
P2 F19 1.598(11) . ?
P2 F20 1.597(11) . ?
P2 F21 1.597(11) . ?
P2 F22 1.603(11) . ?
P2 F23 1.596(11) . ?
P2 F24 1.600(11) . ?
P1A F13A 1.581(16) . ?
P1A F14A 1.580(15) . ?
P1A F15A 1.585(16) . ?
P1A F16A 1.587(16) . ?
P1A F17A 1.581(16) . ?
P1A F18A 1.585(16) . ?
P2A F19A 1.598(12) . ?
P2A F20A 1.600(12) . ?
P2A F21A 1.599(12) . ?
P2A F22A 1.597(12) . ?
P2A F23A 1.598(11) . ?
P2A F24A 1.599(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
N2 Ru1 N1 89.5(5) . . ?
N3 Ru1 N1 179.2(5) . . ?
N3 Ru1 N2 90.3(5) . . ?
N3 Ru1 N5 91.3(5) . . ?
N3 Ru1 N6 85.9(4) . . ?
N4 Ru1 N1 84.1(4) . . ?
N4 Ru1 N2 89.1(5) . . ?
N4 Ru1 N3 96.6(4) . . ?
N4 Ru1 N5 90.4(5) . . ?
N4 Ru1 N6 177.4(5) . . ?
N5 Ru1 N1 89.0(5) . . ?
N5 Ru1 N2 178.4(6) . . ?
N5 Ru1 N6 90.2(5) . . ?
N6 Ru1 N1 93.4(4) . . ?
N6 Ru1 N2 90.3(5) . . ?
C7 S1 C6 102.2(7) . . ?
C11 S2 C12 102.5(7) . . ?
C24 S3 C23 102.7(7) . . ?
C28 S4 C29 104.3(7) . . ?
C1 N1 Ru1 118.9(10) . . ?
C1 N1 C6 119.8(13) . . ?
C6 N1 Ru1 121.2(10) . . ?
C7 N2 Ru1 124.5(11) . . ?
C7 N2 C11 116.3(13) . . ?
C11 N2 Ru1 119.2(10) . . ?
C12 N3 Ru1 123.8(10) . . ?
C17 N3 Ru1 121.1(9) . . ?
C17 N3 C12 115.1(12) . . ?
C18 N4 Ru1 121.9(10) . . ?
C18 N4 C23 113.6(13) . . ?
C23 N4 Ru1 124.4(10) . . ?
C24 N5 Ru1 120.0(10) . . ?
C28 N5 Ru1 122.6(10) . . ?
C28 N5 C24 117.3(13) . . ?
C29 N6 Ru1 122.6(10) . . ?
C29 N6 C34 118.7(13) . . ?
C34 N6 Ru1 118.7(10) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(15) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 122.0 . . ?
C1 C2 C3 116.1(15) . . ?
C3 C2 H2 122.0 . . ?
C2 C3 C4 116.4(17) . . ?
C5 C3 C2 121.1(15) . . ?
C5 C3 C4 122.4(17) . . ?
F1 C4 F2 104.8(19) . . ?
F1 C4 F3 110(2) . . ?
F1 C4 C3 113.7(19) . . ?
F2 C4 C3 108.6(18) . . ?
F3 C4 F2 107(2) . . ?
F3 C4 C3 112.2(16) . . ?
C3 C5 H5 121.2 . . ?
C3 C5 C6 117.6(15) . . ?
C6 C5 H5 121.2 . . ?
N1 C6 S1 122.9(11) . . ?
N1 C6 C5 122.2(15) . . ?
C5 C6 S1 114.8(12) . . ?
N2 C7 S1 120.7(12) . . ?
N2 C7 C8 125.8(16) . . ?
C8 C7 S1 113.3(13) . . ?
C7 C8 H8 121.9 . . ?
C7 C8 C9 116.2(17) . . ?
C9 C8 H8 121.9 . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(19) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.3(18) . . ?
C11 C10 H10 121.3 . . ?
N2 C11 S2 122.8(11) . . ?
N2 C11 C10 121.5(15) . . ?
C10 C11 S2 115.6(13) . . ?
N3 C12 S2 119.5(11) . . ?
N3 C12 C13 123.6(15) . . ?
C13 C12 S2 116.5(12) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.5(15) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 C15 118.5(15) . . ?
C13 C14 C16 120.7(14) . . ?
C16 C14 C15 120.8(15) . . ?
F4 C15 F5 107.1(16) . . ?
F4 C15 F6 108.2(16) . . ?
F4 C15 C14 113.9(13) . . ?
F5 C15 C14 111.3(15) . . ?
F6 C15 F5 103.3(14) . . ?
F6 C15 C14 112.4(15) . . ?
C14 C16 H16 120.8 . . ?
C17 C16 C14 118.5(14) . . ?
C17 C16 H16 120.8 . . ?
N3 C17 C16 124.4(14) . . ?
N3 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
N4 C18 H18 116.6 . . ?
N4 C18 C19 126.9(15) . . ?
C19 C18 H18 116.6 . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.5(16) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 C21 123.6(16) . . ?
C19 C20 C22 122.1(15) . . ?
C22 C20 C21 114.3(15) . . ?
F7 C21 F8 102(2) . . ?
F7 C21 C20 109.3(15) . . ?
F8 C21 C20 110.7(17) . . ?
F9 C21 F7 114.8(19) . . ?
F9 C21 F8 105.3(17) . . ?
F9 C21 C20 113.9(19) . . ?
C20 C22 H22 123.6 . . ?
C23 C22 C20 112.8(15) . . ?
C23 C22 H22 123.6 . . ?
N4 C23 S3 119.0(12) . . ?
N4 C23 C22 127.1(15) . . ?
C22 C23 S3 113.8(12) . . ?
N5 C24 S3 122.1(11) . . ?
N5 C24 C25 120.6(14) . . ?
C25 C24 S3 117.3(12) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(16) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 121.5 . . ?
C25 C26 C27 117.0(16) . . ?
C27 C26 H26 121.5 . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(16) . . ?
C28 C27 H27 118.8 . . ?
N5 C28 S4 122.8(12) . . ?
N5 C28 C27 121.7(15) . . ?
C27 C28 S4 115.5(12) . . ?
N6 C29 S4 123.2(11) . . ?
N6 C29 C30 122.2(15) . . ?
C30 C29 S4 114.3(11) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.6(15) . . ?
C31 C30 H30 121.2 . . ?
C30 C31 C32 119.2(15) . . ?
C33 C31 C30 119.7(14) . . ?
C33 C31 C32 121.1(14) . . ?
F10A C32 C31 120(3) . . ?
F10A C32 F11A 102(3) . . ?
F10A C32 F12A 115(3) . . ?
F11A C32 C31 105(2) . . ?
F12A C32 C31 113(3) . . ?
F12A C32 F11A 96(3) . . ?
F10 C32 C31 112(2) . . ?
F10 C32 F11 99(2) . . ?
F11 C32 C31 113.2(17) . . ?
F12 C32 C31 114(3) . . ?
F12 C32 F10 109(3) . . ?
F12 C32 F11 110(3) . . ?
C31 C33 H33 120.4 . . ?
C31 C33 C34 119.3(15) . . ?
C34 C33 H33 120.4 . . ?
N6 C34 C33 121.9(15) . . ?
N6 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
O1 C36 C35 121(3) . . ?
O1 C36 C37 118(3) . . ?
C35 C36 C37 120(2) . . ?
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 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
O2 C39 C38 116(3) . . ?
O2 C39 C40 125(3) . . ?
C40 C39 C38 119(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F13 P1 F14 93.8(8) . . ?
F13 P1 F15 172.8(13) . . ?
F13 P1 F16 87.9(13) . . ?
F13 P1 F17 91.1(12) . . ?
F13 P1 F18 91.2(11) . . ?
F14 P1 F16 178.3(12) . . ?
F14 P1 F18 92.9(8) . . ?
F15 P1 F14 93.4(8) . . ?
F15 P1 F16 84.9(12) . . ?
F15 P1 F17 89.1(11) . . ?
F15 P1 F18 87.9(11) . . ?
F17 P1 F14 93.0(7) . . ?
F17 P1 F16 86.9(11) . . ?
F17 P1 F18 173.6(12) . . ?
F18 P1 F16 87.1(11) . . ?
F19 P2 F22 89.9(14) . . ?
F19 P2 F24 89.0(15) . . ?
F20 P2 F19 89.5(14) . . ?
F20 P2 F21 90.6(9) . . ?
F20 P2 F22 177.7(17) . . ?
F20 P2 F24 91.6(16) . . ?
F21 P2 F19 179.8(15) . . ?
F21 P2 F22 90.0(9) . . ?
F21 P2 F24 90.8(9) . . ?
F23 P2 F19 89.4(14) . . ?
F23 P2 F20 90.2(17) . . ?
F23 P2 F21 90.7(9) . . ?
F23 P2 F22 87.6(15) . . ?
F23 P2 F24 177.6(18) . . ?
F24 P2 F22 90.6(14) . . ?
F13A P1A F15A 173(2) . . ?
F13A P1A F16A 82(2) . . ?
F13A P1A F17A 88.5(19) . . ?
F13A P1A F18A 89.8(19) . . ?
F14A P1A F13A 95(2) . . ?
F14A P1A F15A 90.9(19) . . ?
F14A P1A F16A 177(2) . . ?
F14A P1A F17A 88.4(19) . . ?
F14A P1A F18A 94.5(18) . . ?
F15A P1A F16A 91(2) . . ?
F15A P1A F18A 92(3) . . ?
F17A P1A F15A 89(3) . . ?
F17A P1A F16A 90(2) . . ?
F17A P1A F18A 177(2) . . ?
F18A P1A F16A 87(2) . . ?
F19A P2A F20A 90.9(17) . . ?
F19A P2A F21A 89.5(18) . . ?
F19A P2A F24A 176(2) . . ?
F21A P2A F20A 92.9(19) . . ?
F21A P2A F24A 90(2) . . ?
F22A P2A F19A 87(2) . . ?
F22A P2A F20A 177(2) . . ?
F22A P2A F21A 89.1(19) . . ?
F22A P2A F23A 87.9(16) . . ?
F22A P2A F24A 88(2) . . ?
F23A P2A F19A 89.6(18) . . ?
F23A P2A F20A 90.1(18) . . ?
F23A P2A F21A 177(2) . . ?
F23A P2A F24A 90(2) . . ?
F24A P2A F20A 93(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(9)
2 0.50(9)

####################################################################### 
# 
# 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_mw321_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1935274'
loop_
_audit_author_name
_audit_author_address
'Duane Hean'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_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         
'C30 H22 N6 Ru S2, 2(F6 P), 0.27(C4 H10 O), 1.46(C2 H3 N)'
_chemical_formula_sum            'C34 H29.08 F12 N7.46 O0.27 P2 Ru S2'
_chemical_formula_weight         1001.62
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.560(9)
_cell_length_b                   11.093(10)
_cell_length_c                   17.565(15)
_cell_angle_alpha                86.58(2)
_cell_angle_beta                 73.703(16)
_cell_angle_gamma                77.28(3)
_cell_volume                     1927(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1300 before and 0.0391 after correction. The Ratio of minimum to maximum transmission is 0.8806. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1003
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40622
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.616
_diffrn_reflns_theta_min         1.208
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9606
_reflns_number_total             11508
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1049
_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
 O1-C37 \\sim O1-C36
 with sigma of 0.01
 C36-C35 \\sim C37-C38
 with sigma of 0.01
 P2-F10 \\sim P2-F10A \\sim P2-F7 \\sim P2-F11 \\sim P2-F11A \\sim P2-F12 \\sim
P2-F9 \\sim P2-F8 \\sim P2-F9A
 \\sim P2-F12A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C33)
Uanis(N7) = Uanis(C37)
4. Others
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(N7)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(N8)=Sof(C33)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(2)
 Sof(O1)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.35838(2) 0.55540(2) 0.75319(2) 0.01689(5) Uani 1 1 d . . . . .
S1 S 0.25104(6) 0.45162(6) 0.94101(3) 0.03006(13) Uani 1 1 d . . . . .
N1 N 0.46117(18) 0.40726(17) 0.80950(10) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.5855(2) 0.3427(2) 0.77136(13) 0.0246(4) Uani 1 1 d . . . . .
H1 H 0.624814 0.365588 0.718434 0.030 Uiso 1 1 calc R . . . .
S2 S 0.09928(6) 0.56261(5) 0.66877(4) 0.02721(12) Uani 1 1 d . . . . .
N2 N 0.17111(18) 0.50349(16) 0.80613(10) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.6585(3) 0.2460(2) 0.80454(14) 0.0320(5) Uani 1 1 d . . . . .
H2 H 0.746382 0.205398 0.775448 0.038 Uiso 1 1 calc R . . . .
N3 N 0.25981(17) 0.70533(16) 0.69673(10) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.6021(3) 0.2089(3) 0.88073(15) 0.0383(6) Uani 1 1 d . . . . .
H3 H 0.649886 0.142127 0.904940 0.046 Uiso 1 1 calc R . . . .
N4 N 0.36217(18) 0.68518(17) 0.83349(10) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.4744(3) 0.2716(3) 0.92076(15) 0.0372(6) Uani 1 1 d . . . . .
H4 H 0.432428 0.247829 0.973001 0.045 Uiso 1 1 calc R . . . .
N5 N 0.53201(17) 0.59956(16) 0.70171(10) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.4081(2) 0.3694(2) 0.88401(13) 0.0283(5) Uani 1 1 d . . . . .
N6 N 0.42242(18) 0.44302(16) 0.65262(10) 0.0195(3) Uani 1 1 d . . . . .
C6 C 0.1432(2) 0.4525(2) 0.88028(13) 0.0259(5) Uani 1 1 d . . . . .
C7 C 0.0291(3) 0.4051(2) 0.91361(16) 0.0346(6) Uani 1 1 d . . . . .
H7 H 0.016146 0.367409 0.964411 0.042 Uiso 1 1 calc R . . . .
C8 C -0.0654(3) 0.4135(2) 0.87203(17) 0.0389(6) Uani 1 1 d . . . . .
H8 H -0.144927 0.382499 0.893964 0.047 Uiso 1 1 calc R . . . .
C9 C -0.0429(2) 0.4671(2) 0.79879(16) 0.0349(6) Uani 1 1 d . . . . .
H9 H -0.107653 0.475329 0.769614 0.042 Uiso 1 1 calc R . . . .
C10 C 0.0759(2) 0.5096(2) 0.76718(14) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.1575(2) 0.69962(19) 0.66623(13) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.0994(3) 0.7964(2) 0.62463(14) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.028649 0.787193 0.603354 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1436(3) 0.9051(2) 0.61419(15) 0.0329(5) Uani 1 1 d . . . . .
H13 H 0.106100 0.971261 0.584887 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2449(3) 0.9152(2) 0.64776(13) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.276769 0.989691 0.643179 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2991(2) 0.81481(19) 0.68816(12) 0.0217(4) Uani 1 1 d . . . . .
H15 H 0.367938 0.823380 0.711242 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3695(2) 0.35180(19) 0.63617(13) 0.0240(4) Uani 1 1 d . . . . .
H16 H 0.288771 0.336728 0.672195 0.029 Uiso 1 1 calc R . . . .
C17 C 0.4273(3) 0.2783(2) 0.56883(14) 0.0277(5) Uani 1 1 d . . . . .
H17 H 0.386533 0.215021 0.558612 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5453(3) 0.2993(2) 0.51715(14) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.586228 0.251415 0.470098 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6036(2) 0.3904(2) 0.53428(13) 0.0274(5) Uani 1 1 d . . . . .
H19 H 0.686282 0.404100 0.499798 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5411(2) 0.46178(19) 0.60191(12) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.6020(2) 0.5530(2) 0.62853(12) 0.0210(4) Uani 1 1 d . . . . .
C22 C 0.7233(2) 0.5859(2) 0.58996(13) 0.0265(5) Uani 1 1 d . . . . .
H22 H 0.770902 0.557090 0.537697 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7737(2) 0.6606(2) 0.62833(15) 0.0309(5) Uani 1 1 d . . . . .
H23 H 0.857400 0.682593 0.602549 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7037(2) 0.7046(2) 0.70454(14) 0.0284(5) Uani 1 1 d . . . . .
H24 H 0.739883 0.754112 0.731749 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5788(2) 0.6740(2) 0.73994(12) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.4812(2) 0.7245(2) 0.81450(12) 0.0226(4) Uani 1 1 d . . . . .
C27 C 0.5004(3) 0.8161(2) 0.85787(14) 0.0310(5) Uani 1 1 d . . . . .
H27 H 0.584974 0.839983 0.844904 0.037 Uiso 1 1 calc R . . . .
C28 C 0.3954(3) 0.8723(2) 0.92011(14) 0.0348(6) Uani 1 1 d . . . . .
H28 H 0.407008 0.934764 0.950716 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2730(3) 0.8361(2) 0.93715(13) 0.0299(5) Uani 1 1 d . . . . .
H29 H 0.198574 0.875274 0.978594 0.036 Uiso 1 1 calc R . . . .
C30 C 0.2604(2) 0.7423(2) 0.89310(12) 0.0237(4) Uani 1 1 d . . . . .
H30 H 0.176467 0.717285 0.905545 0.028 Uiso 1 1 calc R . . . .
P2 P -0.02015(6) 0.26454(5) 0.59604(4) 0.02637(13) Uani 1 1 d D . . . .
F7 F -0.12415(18) 0.35886(15) 0.66109(10) 0.0510(4) Uani 1 1 d D . . . .
F8 F 0.0786(2) 0.17101(15) 0.53003(11) 0.0748(7) Uani 1 1 d D . . . .
F9 F 0.0201(3) 0.3813(2) 0.5489(2) 0.0450(13) Uani 0.589(7) 1 d D . P A 1
F9A F -0.0511(5) 0.3515(4) 0.5202(2) 0.0471(17) Uani 0.411(7) 1 d D . P A 2
F10 F -0.1381(5) 0.2673(4) 0.5597(3) 0.0679(14) Uani 0.589(7) 1 d D . P A 1
F10A F -0.1469(8) 0.2105(11) 0.5937(5) 0.108(3) Uani 0.411(7) 1 d D . P A 2
F11 F -0.0581(4) 0.1500(3) 0.6509(2) 0.0383(9) Uani 0.589(7) 1 d D . P A 1
F11A F -0.0003(9) 0.1746(6) 0.6630(3) 0.067(3) Uani 0.411(7) 1 d D . P A 2
F12 F 0.0948(3) 0.2618(4) 0.6424(3) 0.0673(14) Uani 0.589(7) 1 d D . P A 1
F12A F 0.0995(5) 0.3258(7) 0.5895(5) 0.081(3) Uani 0.411(7) 1 d D . P A 2
P1 P -0.14026(6) 0.86630(5) 0.88551(3) 0.02542(13) Uani 1 1 d . . . . .
F1 F -0.19976(16) 0.91050(17) 0.81174(9) 0.0426(4) Uani 1 1 d . . . . .
F2 F -0.08255(19) 0.8233(2) 0.95940(10) 0.0622(6) Uani 1 1 d . . . . .
F3 F -0.12198(16) 1.00294(15) 0.89415(10) 0.0430(4) Uani 1 1 d . . . . .
F4 F -0.28977(15) 0.90277(14) 0.94432(9) 0.0384(4) Uani 1 1 d . . . . .
F5 F -0.1659(2) 0.73235(15) 0.87705(12) 0.0605(5) Uani 1 1 d . . . . .
F6 F 0.00803(16) 0.83234(17) 0.82701(9) 0.0464(4) Uani 1 1 d . . . . .
O1 O 0.4417(7) 0.0442(6) 0.7073(4) 0.0364(18) Uani 0.271(4) 1 d D . P B 1
C35 C 0.624(8) -0.017(6) 0.595(3) 0.0414(19) Uani 0.271(4) 1 d D . P B 1
H35A H 0.601195 -0.098787 0.599502 0.062 Uiso 0.271(4) 1 calc GR . P B 1
H35B H 0.721513 -0.025906 0.572710 0.062 Uiso 0.271(4) 1 calc GR . P B 1
H35C H 0.577176 0.034523 0.559286 0.062 Uiso 0.271(4) 1 calc GR . P B 1
C36 C 0.5798(10) 0.0428(10) 0.6752(6) 0.039(2) Uani 0.271(4) 1 d D . P B 1
H36A H 0.632312 -0.004548 0.709973 0.047 Uiso 0.271(4) 1 calc R . P B 1
H36B H 0.595077 0.128170 0.670415 0.047 Uiso 0.271(4) 1 calc R . P B 1
C37 C 0.386(5) 0.110(5) 0.7791(19) 0.065(2) Uani 0.271(4) 1 d D . P B 1
H37A H 0.396075 0.197117 0.770155 0.078 Uiso 0.271(4) 1 calc R . P B 1
H37B H 0.435541 0.073528 0.818136 0.078 Uiso 0.271(4) 1 calc R . P B 1
C38 C 0.239(3) 0.107(2) 0.8113(17) 0.041(6) Uani 0.271(4) 1 d D . P B 1
H38A H 0.191164 0.140496 0.771783 0.061 Uiso 0.271(4) 1 calc GR . P B 1
H38B H 0.200280 0.155976 0.859971 0.061 Uiso 0.271(4) 1 calc GR . P B 1
H38C H 0.230059 0.020901 0.822933 0.061 Uiso 0.271(4) 1 calc GR . P B 1
N7 N 0.3761(14) 0.1281(11) 0.7704(5) 0.065(2) Uani 0.729(4) 1 d . . P B 2
C31 C 0.2687(13) 0.1173(11) 0.7949(6) 0.042(2) Uani 0.729(4) 1 d . . P B 2
C32 C 0.1319(4) 0.0982(4) 0.8275(3) 0.0428(10) Uani 0.729(4) 1 d . . P B 2
H32A H 0.071413 0.153271 0.800903 0.064 Uiso 0.729(4) 1 calc GR . P B 2
H32B H 0.101944 0.116321 0.884445 0.064 Uiso 0.729(4) 1 calc GR . P B 2
H32C H 0.130139 0.012114 0.818999 0.064 Uiso 0.729(4) 1 calc GR . P B 2
N8 N 0.5620(4) -0.0786(4) 0.5704(3) 0.0619(12) Uani 0.729(4) 1 d . . P B 2
C33 C 0.623(3) -0.030(2) 0.5963(12) 0.0414(19) Uani 0.729(4) 1 d . . P B 2
C34 C 0.7003(5) 0.0329(4) 0.6305(3) 0.0584(13) Uani 0.729(4) 1 d . . P B 2
H34A H 0.651865 0.053102 0.686046 0.088 Uiso 0.729(4) 1 calc GR . P B 2
H34B H 0.712724 0.109225 0.600952 0.088 Uiso 0.729(4) 1 calc GR . P B 2
H34C H 0.788692 -0.020763 0.627526 0.088 Uiso 0.729(4) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.117(2) . ?
Ru1 N2 2.124(2) . ?
Ru1 N3 2.110(2) . ?
Ru1 N4 2.089(2) . ?
Ru1 N5 1.958(2) . ?
Ru1 N6 2.086(2) . ?
S1 C5 1.760(3) . ?
S1 C6 1.763(3) . ?
N1 C1 1.354(3) . ?
N1 C5 1.353(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(3) . ?
S2 C10 1.760(3) . ?
S2 C11 1.755(3) . ?
N2 C6 1.369(3) . ?
N2 C10 1.354(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
N3 C11 1.348(3) . ?
N3 C15 1.355(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
N4 C26 1.367(3) . ?
N4 C30 1.342(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
N5 C21 1.358(3) . ?
N5 C25 1.345(3) . ?
N6 C16 1.340(3) . ?
N6 C20 1.369(3) . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 C21 1.472(3) . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C25 C26 1.472(3) . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
P2 F7 1.5932(19) . ?
P2 F8 1.5799(19) . ?
P2 F9 1.568(3) . ?
P2 F9A 1.663(4) . ?
P2 F10 1.545(3) . ?
P2 F10A 1.594(5) . ?
P2 F11 1.602(3) . ?
P2 F11A 1.527(4) . ?
P2 F12 1.634(3) . ?
P2 F12A 1.536(4) . ?
P1 F1 1.6000(19) . ?
P1 F2 1.589(2) . ?
P1 F3 1.591(2) . ?
P1 F4 1.6051(19) . ?
P1 F5 1.590(2) . ?
P1 F6 1.592(2) . ?
O1 C36 1.406(12) . ?
O1 C37 1.406(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.51(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.51(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N7 C31 1.125(17) . ?
C31 C32 1.455(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N8 C33 1.12(3) . ?
C33 C34 1.45(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 91.18(9) . . ?
N3 Ru1 N1 178.60(7) . . ?
N3 Ru1 N2 90.12(9) . . ?
N4 Ru1 N1 92.72(9) . . ?
N4 Ru1 N2 102.62(8) . . ?
N4 Ru1 N3 86.49(9) . . ?
N5 Ru1 N1 88.68(9) . . ?
N5 Ru1 N2 178.20(7) . . ?
N5 Ru1 N3 90.03(9) . . ?
N5 Ru1 N4 79.17(8) . . ?
N5 Ru1 N6 79.68(8) . . ?
N6 Ru1 N1 86.86(9) . . ?
N6 Ru1 N2 98.52(8) . . ?
N6 Ru1 N3 93.45(9) . . ?
N6 Ru1 N4 158.85(8) . . ?
C5 S1 C6 103.36(13) . . ?
C1 N1 Ru1 120.99(15) . . ?
C5 N1 Ru1 123.24(15) . . ?
C5 N1 C1 115.77(19) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.1(2) . . ?
C2 C1 H1 118.0 . . ?
C11 S2 C10 105.50(11) . . ?
C6 N2 Ru1 121.68(15) . . ?
C10 N2 Ru1 122.73(16) . . ?
C10 N2 C6 115.4(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C11 N3 Ru1 123.67(15) . . ?
C11 N3 C15 115.78(18) . . ?
C15 N3 Ru1 120.54(15) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C26 N4 Ru1 112.90(14) . . ?
C30 N4 Ru1 128.38(16) . . ?
C30 N4 C26 118.22(19) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C21 N5 Ru1 118.72(15) . . ?
C25 N5 Ru1 119.22(15) . . ?
C25 N5 C21 122.06(19) . . ?
N1 C5 S1 119.64(17) . . ?
N1 C5 C4 123.4(2) . . ?
C4 C5 S1 116.84(18) . . ?
C16 N6 Ru1 128.68(15) . . ?
C16 N6 C20 118.34(19) . . ?
C20 N6 Ru1 112.71(15) . . ?
N2 C6 S1 120.09(17) . . ?
N2 C6 C7 123.6(2) . . ?
C7 C6 S1 116.2(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 S2 121.84(17) . . ?
N2 C10 C9 123.5(2) . . ?
C9 C10 S2 114.55(19) . . ?
N3 C11 S2 121.46(16) . . ?
N3 C11 C12 123.1(2) . . ?
C12 C11 S2 115.20(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.8(2) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 124.0(2) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N6 C16 H16 118.5 . . ?
N6 C16 C17 122.9(2) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
N6 C20 C19 121.0(2) . . ?
N6 C20 C21 115.40(18) . . ?
C19 C20 C21 123.3(2) . . ?
N5 C21 C20 113.09(19) . . ?
N5 C21 C22 119.7(2) . . ?
C22 C21 C20 127.0(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(2) . . ?
C25 C24 H24 120.9 . . ?
N5 C25 C24 119.9(2) . . ?
N5 C25 C26 113.22(19) . . ?
C24 C25 C26 126.6(2) . . ?
N4 C26 C25 115.01(19) . . ?
N4 C26 C27 121.6(2) . . ?
C27 C26 C25 123.0(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(2) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(2) . . ?
C30 C29 H29 120.4 . . ?
N4 C30 C29 122.5(2) . . ?
N4 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
F7 P2 F9A 93.76(16) . . ?
F7 P2 F10A 86.1(4) . . ?
F7 P2 F11 90.56(16) . . ?
F7 P2 F12 89.16(19) . . ?
F8 P2 F7 177.83(13) . . ?
F8 P2 F9A 84.95(16) . . ?
F8 P2 F10A 92.0(4) . . ?
F8 P2 F11 89.47(16) . . ?
F8 P2 F12 93.0(2) . . ?
F9 P2 F7 86.47(14) . . ?
F9 P2 F8 93.66(14) . . ?
F9 P2 F11 174.8(2) . . ?
F9 P2 F12 89.4(2) . . ?
F10 P2 F7 86.8(2) . . ?
F10 P2 F8 91.0(2) . . ?
F10 P2 F9 93.6(2) . . ?
F10 P2 F11 90.5(2) . . ?
F10 P2 F12 174.8(3) . . ?
F10A P2 F9A 85.2(4) . . ?
F11 P2 F12 86.2(2) . . ?
F11A P2 F7 88.3(2) . . ?
F11A P2 F8 92.7(2) . . ?
F11A P2 F9A 173.4(4) . . ?
F11A P2 F10A 88.8(4) . . ?
F11A P2 F12A 98.1(5) . . ?
F12A P2 F7 94.7(3) . . ?
F12A P2 F8 87.0(3) . . ?
F12A P2 F9A 87.9(4) . . ?
F12A P2 F10A 173.1(4) . . ?
F1 P1 F4 89.63(11) . . ?
F2 P1 F1 179.38(11) . . ?
F2 P1 F3 90.36(12) . . ?
F2 P1 F4 89.80(11) . . ?
F2 P1 F5 91.25(13) . . ?
F2 P1 F6 90.46(11) . . ?
F3 P1 F1 89.39(10) . . ?
F3 P1 F4 89.08(9) . . ?
F3 P1 F6 90.07(10) . . ?
F5 P1 F1 88.97(11) . . ?
F5 P1 F3 177.25(11) . . ?
F5 P1 F4 88.70(11) . . ?
F5 P1 F6 92.14(11) . . ?
F6 P1 F1 90.11(11) . . ?
F6 P1 F4 179.12(10) . . ?
C36 O1 C37 112(2) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
O1 C36 C35 108(3) . . ?
O1 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O1 C37 H37A 109.7 . . ?
O1 C37 H37B 109.7 . . ?
O1 C37 C38 110(3) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C31 C32 177.7(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 179(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_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_mw344
_database_code_depnum_ccdc_archive 'CCDC 1935273'
loop_
_audit_author_name
_audit_author_address
'Duane Hean'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mw344               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.949 Why?  
RESPONSE: Weak diffraction by the crystal forced us to truncate data only to
include reflections which were observed.
;
# end Validation Reply Form

_audit_creation_date             2019-06-19
_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         'C32 H26 N6 Ru S2, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C38 H38 F12 N6 O2 P2 Ru S2'
_chemical_formula_weight         1065.87
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.6394(10)
_cell_length_b                   11.7675(11)
_cell_length_c                   18.0797(16)
_cell_angle_alpha                81.743(4)
_cell_angle_beta                 77.414(4)
_cell_angle_gamma                85.367(4)
_cell_volume                     2183.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1498 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.8622. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33911
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         1.164
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5973
_reflns_number_total             8485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.023
_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)+(0.0402P)²+4.4279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.42545(3) 0.43381(3) 0.24870(2) 0.01464(11) Uani 1 1 d . . . . .
S1 S 0.74733(11) 0.42690(10) 0.15767(7) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.5402(3) 0.2942(3) 0.2037(2) 0.0161(8) Uani 1 1 d . . . . .
C1 C 0.4882(4) 0.1924(4) 0.2058(3) 0.0193(10) Uani 1 1 d . . . . .
H1 H 0.403048 0.183809 0.231562 0.023 Uiso 1 1 calc R . . . .
S2 S 0.41499(11) 0.53468(11) 0.41810(7) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.5840(3) 0.4842(3) 0.2884(2) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.5530(4) 0.1012(4) 0.1725(3) 0.0202(10) Uani 1 1 d . . . . .
H2 H 0.510960 0.033820 0.175524 0.024 Uiso 1 1 calc R . . . .
N3 N 0.3054(3) 0.5700(3) 0.2938(2) 0.0180(9) Uani 1 1 d . . . . .
C3 C 0.6818(4) 0.1083(4) 0.1339(3) 0.0216(11) Uani 1 1 d . . . . .
N4 N 0.3403(3) 0.3130(3) 0.3381(2) 0.0174(8) Uani 1 1 d . . . . .
C4 C 0.7544(5) 0.0124(4) 0.0935(3) 0.0324(13) Uani 1 1 d . . . . .
H4A H 0.720235 -0.059663 0.118217 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.843959 0.012033 0.095206 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.745317 0.023608 0.041225 0.049 Uiso 1 1 calc GR . . . .
N5 N 0.2840(3) 0.3912(3) 0.2063(2) 0.0174(8) Uani 1 1 d . . . . .
C5 C 0.7372(4) 0.2097(4) 0.1351(3) 0.0210(11) Uani 1 1 d . . . . .
H5 H 0.823825 0.218350 0.112631 0.025 Uiso 1 1 calc R . . . .
N6 N 0.4551(3) 0.5394(3) 0.1443(2) 0.0151(8) Uani 1 1 d . . . . .
C6 C 0.6659(4) 0.2986(4) 0.1693(3) 0.0175(10) Uani 1 1 d . . . . .
C7 C 0.7071(4) 0.4798(4) 0.2467(3) 0.0208(11) Uani 1 1 d . . . . .
C8 C 0.8099(5) 0.5238(4) 0.2672(3) 0.0266(12) Uani 1 1 d . . . . .
H8 H 0.892376 0.518259 0.237010 0.032 Uiso 1 1 calc R . . . .
C9 C 0.7885(5) 0.5753(5) 0.3323(3) 0.0313(13) Uani 1 1 d . . . . .
H9 H 0.855720 0.607094 0.346274 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6660(5) 0.5793(4) 0.3767(3) 0.0277(12) Uani 1 1 d . . . . .
H10 H 0.649741 0.612594 0.421724 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5673(4) 0.5336(4) 0.3539(3) 0.0201(10) Uani 1 1 d . . . . .
C12 C 0.3096(4) 0.6073(4) 0.3610(3) 0.0200(10) Uani 1 1 d . . . . .
C13 C 0.2283(4) 0.6950(4) 0.3909(3) 0.0234(11) Uani 1 1 d . . . . .
H13 H 0.235453 0.716934 0.437152 0.028 Uiso 1 1 calc R . . . .
C14 C 0.1361(4) 0.7508(4) 0.3526(3) 0.0232(11) Uani 1 1 d . . . . .
C15 C 0.0465(5) 0.8470(4) 0.3833(3) 0.0342(13) Uani 1 1 d . . . . .
H15A H 0.071928 0.918793 0.353259 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.050805 0.849714 0.435474 0.051 Uiso 1 1 calc GR . . . .
H15C H -0.040138 0.833897 0.380556 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.1322(4) 0.7135(4) 0.2837(3) 0.0198(10) Uani 1 1 d . . . . .
H16 H 0.071792 0.747101 0.255866 0.024 Uiso 1 1 calc R . . . .
C17 C 0.2171(4) 0.6273(4) 0.2562(3) 0.0185(10) Uani 1 1 d . . . . .
H17 H 0.213741 0.606867 0.208855 0.022 Uiso 1 1 calc R . . . .
C18 C 0.3854(4) 0.2617(4) 0.3989(3) 0.0213(11) Uani 1 1 d . . . . .
H18 H 0.460383 0.287529 0.407847 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3259(4) 0.1727(4) 0.4488(3) 0.0233(11) Uani 1 1 d . . . . .
H19 H 0.361601 0.138302 0.489633 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2126(5) 0.1350(4) 0.4375(3) 0.0267(12) Uani 1 1 d . . . . .
H20 H 0.169049 0.077156 0.471673 0.032 Uiso 1 1 calc R . . . .
C21 C 0.1651(4) 0.1852(4) 0.3741(3) 0.0228(11) Uani 1 1 d . . . . .
H21 H 0.090001 0.159970 0.364925 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2296(4) 0.2729(4) 0.3246(3) 0.0178(10) Uani 1 1 d . . . . .
C23 C 0.1975(4) 0.3183(4) 0.2503(3) 0.0201(10) Uani 1 1 d . . . . .
C24 C 0.0982(4) 0.2862(4) 0.2204(3) 0.0233(11) Uani 1 1 d . . . . .
H24 H 0.036232 0.238254 0.250479 0.028 Uiso 1 1 calc R . . . .
C25 C 0.0922(4) 0.3262(4) 0.1452(3) 0.0242(11) Uani 1 1 d . . . . .
H25 H 0.026520 0.303943 0.124597 0.029 Uiso 1 1 calc R . . . .
C26 C 0.1833(4) 0.3991(4) 0.1004(3) 0.0213(11) Uani 1 1 d . . . . .
H26 H 0.180974 0.424357 0.049486 0.026 Uiso 1 1 calc R . . . .
C27 C 0.2782(4) 0.4336(4) 0.1332(3) 0.0163(10) Uani 1 1 d . . . . .
C28 C 0.3727(4) 0.5217(4) 0.0991(3) 0.0155(10) Uani 1 1 d . . . . .
C29 C 0.3711(4) 0.5894(4) 0.0303(3) 0.0195(10) Uani 1 1 d . . . . .
H29 H 0.312719 0.576753 0.001165 0.023 Uiso 1 1 calc R . . . .
C30 C 0.4563(4) 0.6759(4) 0.0048(3) 0.0230(11) Uani 1 1 d . . . . .
H30 H 0.458650 0.720125 -0.042424 0.028 Uiso 1 1 calc R . . . .
C31 C 0.5385(4) 0.6955(4) 0.0512(3) 0.0228(11) Uani 1 1 d . . . . .
H31 H 0.595704 0.754223 0.035904 0.027 Uiso 1 1 calc R . . . .
C32 C 0.5343(4) 0.6267(4) 0.1202(3) 0.0188(10) Uani 1 1 d . . . . .
H32 H 0.588472 0.641342 0.151343 0.023 Uiso 1 1 calc R . . . .
F1 F 0.8684(3) 0.0954(3) 0.3368(2) 0.0458(9) Uani 1 1 d . . . . .
P2 P 0.76445(12) 0.16449(11) 0.39433(8) 0.0238(3) Uani 1 1 d . . . . .
F2 F 0.6630(3) 0.2365(3) 0.45108(19) 0.0533(10) Uani 1 1 d . . . . .
F3 F 0.8414(3) 0.2775(3) 0.3607(2) 0.0547(10) Uani 1 1 d . . . . .
F4 F 0.8525(3) 0.1368(3) 0.45693(19) 0.0482(9) Uani 1 1 d . . . . .
F5 F 0.6903(4) 0.0517(3) 0.4277(2) 0.0609(11) Uani 1 1 d . . . . .
F6 F 0.6779(3) 0.1919(3) 0.33187(17) 0.0477(9) Uani 1 1 d . . . . .
P1 P -0.00805(11) 0.71450(11) 0.06908(8) 0.0210(3) Uani 1 1 d . . . . .
F7 F 0.0402(3) 0.6166(3) 0.12899(18) 0.0442(8) Uani 1 1 d . . . . .
F8 F -0.0540(4) 0.8114(3) 0.00931(19) 0.0573(10) Uani 1 1 d . . . . .
F9 F -0.1408(3) 0.6556(3) 0.0818(2) 0.0517(9) Uani 1 1 d . . . . .
F10 F 0.0533(3) 0.6401(2) 0.00100(16) 0.0356(7) Uani 1 1 d . . . . .
F11 F 0.1271(3) 0.7716(3) 0.0560(2) 0.0577(10) Uani 1 1 d . . . . .
F12 F -0.0676(3) 0.7871(2) 0.13766(17) 0.0374(8) Uani 1 1 d . . . . .
O1 O 0.5387(4) 0.7962(3) 0.2522(2) 0.0433(10) Uani 1 1 d . . . . .
C33 C 0.7067(5) 0.8699(5) 0.2960(3) 0.0420(15) Uani 1 1 d . . . . .
H33A H 0.761774 0.825346 0.260096 0.063 Uiso 1 1 calc GR . . . .
H33B H 0.723090 0.845493 0.346155 0.063 Uiso 1 1 calc GR . . . .
H33C H 0.723696 0.949792 0.281532 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.5679(5) 0.8527(4) 0.2963(3) 0.0335(13) Uani 1 1 d . . . . .
C35 C 0.4684(5) 0.9095(5) 0.3527(3) 0.0417(15) Uani 1 1 d . . . . .
H35A H 0.389273 0.921826 0.334747 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.497597 0.982011 0.358795 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.454225 0.861194 0.401012 0.062 Uiso 1 1 calc GR . . . .
O2 O 0.2413(4) 0.0259(3) 0.2321(2) 0.0398(10) Uani 1 1 d . . . . .
C36 C 0.3144(6) -0.0837(6) 0.1293(4) 0.0544(18) Uani 1 1 d . . . . .
H36A H 0.355142 -0.036659 0.083858 0.082 Uiso 1 1 calc GR . . . .
H36B H 0.272482 -0.144320 0.115402 0.082 Uiso 1 1 calc GR . . . .
H36C H 0.378239 -0.116339 0.157468 0.082 Uiso 1 1 calc GR . . . .
C37 C 0.2157(5) -0.0110(5) 0.1782(3) 0.0350(13) Uani 1 1 d . . . . .
C38 C 0.0863(6) 0.0140(5) 0.1579(4) 0.0475(17) Uani 1 1 d . . . . .
H38A H 0.029992 0.052475 0.196803 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.050458 -0.056746 0.154233 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.095387 0.062395 0.109758 0.071 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 N1 2.117(4) . ?
Ru1 N2 2.127(3) . ?
Ru1 N3 2.111(4) . ?
Ru1 N4 2.089(4) . ?
Ru1 N5 1.960(4) . ?
Ru1 N6 2.083(4) . ?
S1 C6 1.765(4) . ?
S1 C7 1.763(5) . ?
N1 C1 1.351(6) . ?
N1 C6 1.348(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
S2 C11 1.776(5) . ?
S2 C12 1.775(5) . ?
N2 C7 1.362(6) . ?
N2 C11 1.365(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(6) . ?
N3 C12 1.359(6) . ?
N3 C17 1.359(5) . ?
C3 C4 1.501(6) . ?
C3 C5 1.378(6) . ?
N4 C18 1.340(6) . ?
N4 C22 1.383(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 C23 1.352(6) . ?
N5 C27 1.357(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
N6 C28 1.368(5) . ?
N6 C32 1.343(6) . ?
C7 C8 1.387(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(6) . ?
C12 C13 1.385(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(6) . ?
C14 C15 1.508(6) . ?
C14 C16 1.390(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(6) . ?
C22 C23 1.475(7) . ?
C23 C24 1.386(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(6) . ?
C27 C28 1.476(6) . ?
C28 C29 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9300 . ?
F1 P2 1.601(3) . ?
P2 F2 1.598(3) . ?
P2 F3 1.592(3) . ?
P2 F4 1.604(3) . ?
P2 F5 1.575(3) . ?
P2 F6 1.590(3) . ?
P1 F7 1.597(3) . ?
P1 F8 1.579(3) . ?
P1 F9 1.581(3) . ?
P1 F10 1.604(3) . ?
P1 F11 1.593(3) . ?
P1 F12 1.594(3) . ?
O1 C34 1.211(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.505(7) . ?
C34 C35 1.490(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O2 C37 1.213(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C37 1.511(8) . ?
C37 C38 1.496(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 90.15(13) . . ?
N3 Ru1 N1 178.08(14) . . ?
N3 Ru1 N2 91.60(14) . . ?
N4 Ru1 N1 86.49(14) . . ?
N4 Ru1 N2 103.10(14) . . ?
N4 Ru1 N3 92.33(14) . . ?
N5 Ru1 N1 89.10(14) . . ?
N5 Ru1 N2 176.73(16) . . ?
N5 Ru1 N3 89.20(14) . . ?
N5 Ru1 N4 80.03(15) . . ?
N5 Ru1 N6 79.38(15) . . ?
N6 Ru1 N1 93.86(14) . . ?
N6 Ru1 N2 97.50(14) . . ?
N6 Ru1 N3 86.71(14) . . ?
N6 Ru1 N4 159.40(13) . . ?
C7 S1 C6 106.4(2) . . ?
C1 N1 Ru1 120.6(3) . . ?
C6 N1 Ru1 124.6(3) . . ?
C6 N1 C1 114.8(4) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.1(4) . . ?
C2 C1 H1 117.9 . . ?
C12 S2 C11 103.5(2) . . ?
C7 N2 Ru1 122.4(3) . . ?
C7 N2 C11 115.4(4) . . ?
C11 N2 Ru1 121.9(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C12 N3 Ru1 123.9(3) . . ?
C17 N3 Ru1 121.0(3) . . ?
C17 N3 C12 115.1(4) . . ?
C2 C3 C4 122.3(4) . . ?
C5 C3 C2 115.4(4) . . ?
C5 C3 C4 122.3(4) . . ?
C18 N4 Ru1 129.4(3) . . ?
C18 N4 C22 118.0(4) . . ?
C22 N4 Ru1 112.1(3) . . ?
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 . . ?
C23 N5 Ru1 118.8(3) . . ?
C23 N5 C27 122.3(4) . . ?
C27 N5 Ru1 118.8(3) . . ?
C3 C5 H5 119.6 . . ?
C3 C5 C6 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C28 N6 Ru1 113.4(3) . . ?
C32 N6 Ru1 128.5(3) . . ?
C32 N6 C28 117.8(4) . . ?
N1 C6 S1 120.9(3) . . ?
N1 C6 C5 124.0(4) . . ?
C5 C6 S1 114.9(3) . . ?
N2 C7 S1 122.4(3) . . ?
N2 C7 C8 123.5(4) . . ?
C8 C7 S1 113.9(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 S2 120.5(3) . . ?
N2 C11 C10 123.4(4) . . ?
C10 C11 S2 116.0(4) . . ?
N3 C12 S2 119.5(3) . . ?
N3 C12 C13 123.3(4) . . ?
C13 C12 S2 117.0(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 C16 116.0(4) . . ?
C16 C14 C15 121.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 119.7 . . ?
C17 C16 C14 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
N3 C17 C16 124.1(4) . . ?
N3 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
N4 C18 H18 118.4 . . ?
N4 C18 C19 123.1(4) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(5) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 120.9(4) . . ?
N4 C22 C23 115.4(4) . . ?
C21 C22 C23 123.2(4) . . ?
N5 C23 C22 113.4(4) . . ?
N5 C23 C24 119.3(4) . . ?
C24 C23 C22 127.1(4) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.5(4) . . ?
C27 C26 H26 120.7 . . ?
N5 C27 C26 119.8(4) . . ?
N5 C27 C28 113.0(4) . . ?
C26 C27 C28 127.0(4) . . ?
N6 C28 C27 114.8(4) . . ?
N6 C28 C29 121.8(4) . . ?
C29 C28 C27 123.1(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.5(4) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
N6 C32 C31 122.7(4) . . ?
N6 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
F1 P2 F4 89.77(18) . . ?
F2 P2 F1 178.4(2) . . ?
F2 P2 F4 90.00(18) . . ?
F3 P2 F1 88.58(19) . . ?
F3 P2 F2 89.9(2) . . ?
F3 P2 F4 88.96(19) . . ?
F5 P2 F1 90.8(2) . . ?
F5 P2 F2 90.7(2) . . ?
F5 P2 F3 179.2(2) . . ?
F5 P2 F4 90.46(19) . . ?
F5 P2 F6 89.69(19) . . ?
F6 P2 F1 89.92(17) . . ?
F6 P2 F2 90.30(17) . . ?
F6 P2 F3 90.9(2) . . ?
F6 P2 F4 179.7(2) . . ?
F7 P1 F10 90.08(16) . . ?
F8 P1 F7 179.3(2) . . ?
F8 P1 F9 90.0(2) . . ?
F8 P1 F10 89.54(18) . . ?
F8 P1 F11 90.7(2) . . ?
F8 P1 F12 91.41(17) . . ?
F9 P1 F7 90.7(2) . . ?
F9 P1 F10 90.70(17) . . ?
F9 P1 F11 179.0(2) . . ?
F9 P1 F12 89.59(18) . . ?
F11 P1 F7 88.7(2) . . ?
F11 P1 F10 88.49(17) . . ?
F11 P1 F12 91.21(17) . . ?
F12 P1 F7 88.97(17) . . ?
F12 P1 F10 179.01(18) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O1 C34 C33 121.5(5) . . ?
O1 C34 C35 121.7(5) . . ?
C35 C34 C33 116.8(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
O2 C37 C36 120.6(5) . . ?
O2 C37 C38 121.3(5) . . ?
C38 C37 C36 118.1(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 105.8 29.4 ?

_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_mw343
_database_code_depnum_ccdc_archive 'CCDC 1935272'
loop_
_audit_author_name
_audit_author_address
'Duane Hean'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_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         'C34 H30 N6 Ru S4, 2(F6 P)'
_chemical_formula_sum            'C34 H30 F12 N6 P2 Ru S4'
_chemical_formula_weight         1041.89
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.70(4)
_cell_length_b                   13.41(3)
_cell_length_c                   22.34(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.04(5)
_cell_angle_gamma                90
_cell_volume                     4601(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.294
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1027 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.9032. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7353
_reflns_number_total             11405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         11405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      0.996
_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)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C25(H25), C26(H26), C27(H27), C30(H30),
  C33(H33), C34(H34)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.25821(2) 0.36616(2) 0.76191(2) 0.01439(8) Uani 1 1 d . . . . .
S1 S 0.43041(5) 0.47152(6) 0.71698(4) 0.01985(19) Uani 1 1 d . . . . .
N1 N 0.38691(16) 0.37537(18) 0.81194(12) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.4082(2) 0.3368(2) 0.86921(15) 0.0196(7) Uani 1 1 d . . . . .
H1 H 0.363571 0.305001 0.885109 0.024 Uiso 1 1 calc R . . . .
S2 S 0.09832(5) 0.54705(6) 0.74799(4) 0.01981(19) Uani 1 1 d . . . . .
N2 N 0.26611(16) 0.51364(18) 0.73342(12) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.4900(2) 0.3409(2) 0.90565(16) 0.0223(8) Uani 1 1 d . . . . .
H2 H 0.501025 0.311848 0.945302 0.027 Uiso 1 1 calc R . . . .
S3 S 0.10920(5) 0.26317(6) 0.83664(4) 0.0209(2) Uani 1 1 d . . . . .
N3 N 0.12971(16) 0.35661(18) 0.71497(12) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.5570(2) 0.3878(3) 0.88420(16) 0.0238(8) Uani 1 1 d . . . . .
S4 S 0.39361(5) 0.17694(6) 0.73905(4) 0.02077(19) Uani 1 1 d . . . . .
N4 N 0.22258(16) 0.41681(18) 0.84259(12) 0.0157(6) Uani 1 1 d . . . . .
C4 C 0.6471(2) 0.3965(3) 0.92316(18) 0.0395(10) Uani 1 1 d . . . . .
H4A H 0.645287 0.438030 0.958953 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.685838 0.427073 0.899246 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.668800 0.329947 0.936686 0.059 Uiso 1 1 calc GR . . . .
N5 N 0.25602(15) 0.21956(18) 0.79324(12) 0.0154(6) Uani 1 1 d . . . . .
C5 C 0.5362(2) 0.4280(2) 0.82576(16) 0.0206(8) Uani 1 1 d . . . . .
H5 H 0.579877 0.460042 0.809027 0.025 Uiso 1 1 calc R . . . .
N6 N 0.28415(16) 0.31602(19) 0.67911(12) 0.0162(6) Uani 1 1 d . . . . .
C6 C 0.4521(2) 0.4217(2) 0.79186(15) 0.0162(7) Uani 1 1 d . . . . .
C7 C 0.3408(2) 0.5515(2) 0.72030(15) 0.0197(7) Uani 1 1 d . . . . .
C8 C 0.3517(2) 0.6503(2) 0.70600(16) 0.0240(8) Uani 1 1 d . . . . .
H8 H 0.405778 0.672907 0.698342 0.029 Uiso 1 1 calc R . . . .
C9 C 0.2831(2) 0.7157(3) 0.70299(17) 0.0292(9) Uani 1 1 d . . . . .
H9 H 0.289331 0.784213 0.694073 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2054(2) 0.6792(2) 0.71321(16) 0.0253(8) Uani 1 1 d . . . . .
H10 H 0.156306 0.721944 0.709453 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1988(2) 0.5797(2) 0.72902(15) 0.0184(7) Uani 1 1 d . . . . .
C12 C 0.0703(2) 0.4302(2) 0.71320(15) 0.0163(7) Uani 1 1 d . . . . .
C13 C -0.0176(2) 0.4171(2) 0.68774(15) 0.0188(7) Uani 1 1 d . . . . .
H13 H -0.056992 0.471053 0.687126 0.023 Uiso 1 1 calc R . . . .
C14 C -0.0481(2) 0.3251(2) 0.66307(16) 0.0218(8) Uani 1 1 d . . . . .
C15 C -0.1428(2) 0.3074(3) 0.63825(19) 0.0344(10) Uani 1 1 d . . . . .
H15A H -0.161411 0.345273 0.600272 0.052 Uiso 1 1 calc GR . . . .
H15B H -0.176277 0.329054 0.668314 0.052 Uiso 1 1 calc GR . . . .
H15C H -0.152708 0.236107 0.629865 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.0143(2) 0.2516(2) 0.66255(15) 0.0217(8) Uani 1 1 d . . . . .
H16 H -0.002634 0.188575 0.644581 0.026 Uiso 1 1 calc R . . . .
C17 C 0.1002(2) 0.2698(2) 0.68782(14) 0.0167(7) Uani 1 1 d . . . . .
H17 H 0.141210 0.218368 0.686144 0.020 Uiso 1 1 calc R . . . .
C18 C 0.2596(2) 0.5005(2) 0.86975(15) 0.0184(7) Uani 1 1 d . . . . .
H18 H 0.309538 0.526318 0.857387 0.022 Uiso 1 1 calc R . . . .
C19 C 0.2280(2) 0.5505(2) 0.91489(15) 0.0213(8) Uani 1 1 d . . . . .
H19 H 0.255795 0.609759 0.932276 0.026 Uiso 1 1 calc R . . . .
C20 C 0.1558(2) 0.5142(3) 0.93478(15) 0.0239(8) Uani 1 1 d . . . . .
C21 C 0.1175(2) 0.5688(3) 0.98226(17) 0.0326(9) Uani 1 1 d . . . . .
H21A H 0.054538 0.576483 0.967396 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.144534 0.634738 0.989663 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.128539 0.530557 1.020483 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.1219(2) 0.4245(2) 0.91027(15) 0.0216(8) Uani 1 1 d . . . . .
H22 H 0.074524 0.394818 0.924119 0.026 Uiso 1 1 calc R . . . .
C23 C 0.15684(19) 0.3775(2) 0.86537(15) 0.0174(7) Uani 1 1 d . . . . .
C24 C 0.2014(2) 0.1903(2) 0.83043(15) 0.0185(7) Uani 1 1 d . . . . .
C25 C 0.2111(2) 0.1016(2) 0.86241(16) 0.0233(8) Uani 1 1 d . . . . .
H25 H 0.173313 0.085964 0.889179 0.028 Uiso 1 1 calc R . . . .
C26 C 0.2758(2) 0.0356(2) 0.85551(17) 0.0262(8) Uani 1 1 d . . . . .
H26 H 0.284197 -0.025197 0.877798 0.031 Uiso 1 1 calc R . . . .
C27 C 0.3282(2) 0.0609(2) 0.81501(16) 0.0227(8) Uani 1 1 d . . . . .
H27 H 0.371440 0.015708 0.807655 0.027 Uiso 1 1 calc R . . . .
C28 C 0.31745(19) 0.1517(2) 0.78535(15) 0.0172(7) Uani 1 1 d . . . . .
C29 C 0.33193(19) 0.2340(2) 0.67337(15) 0.0179(7) Uani 1 1 d . . . . .
C30 C 0.3408(2) 0.1958(2) 0.61724(16) 0.0219(8) Uani 1 1 d . . . . .
H30 H 0.373895 0.136912 0.615638 0.026 Uiso 1 1 calc R . . . .
C31 C 0.3015(2) 0.2435(3) 0.56360(16) 0.0253(8) Uani 1 1 d . . . . .
C32 C 0.3126(3) 0.2058(3) 0.50187(17) 0.0386(10) Uani 1 1 d . . . . .
H32A H 0.255245 0.193079 0.475832 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.346495 0.143906 0.507273 0.058 Uiso 1 1 calc GR . . . .
H32C H 0.343275 0.256109 0.482500 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.2528(2) 0.3276(3) 0.56915(17) 0.0268(8) Uani 1 1 d . . . . .
H33 H 0.224731 0.362650 0.533529 0.032 Uiso 1 1 calc R . . . .
C34 C 0.2446(2) 0.3607(2) 0.62597(15) 0.0213(7) Uani 1 1 d . . . . .
H34 H 0.209573 0.417800 0.628168 0.026 Uiso 1 1 calc R . . . .
P2 P 0.41642(6) 0.74940(7) 0.88956(5) 0.0310(2) Uani 1 1 d . . . . .
F7 F 0.50477(15) 0.78447(19) 0.93303(13) 0.0637(8) Uani 1 1 d . . . . .
F8 F 0.32731(13) 0.71243(16) 0.84797(10) 0.0405(6) Uani 1 1 d . . . . .
F9 F 0.4629(4) 0.6823(9) 0.8478(4) 0.056(4) Uani 0.50(2) 1 d . . P A 1
F9A F 0.4668(4) 0.7547(14) 0.8373(3) 0.075(5) Uani 0.50(2) 1 d . . P A 2
F10 F 0.4138(6) 0.8357(8) 0.8384(6) 0.088(5) Uani 0.50(2) 1 d . . P A 1
F10A F 0.3912(5) 0.8587(4) 0.8816(7) 0.078(5) Uani 0.50(2) 1 d . . P A 2
F11 F 0.3627(5) 0.8207(10) 0.9237(5) 0.084(6) Uani 0.50(2) 1 d . . P A 1
F11A F 0.3706(6) 0.7455(11) 0.9485(3) 0.079(5) Uani 0.50(2) 1 d . . P A 2
F12 F 0.4135(5) 0.6633(9) 0.9341(4) 0.069(5) Uani 0.50(2) 1 d . . P A 1
F12A F 0.4475(8) 0.6346(5) 0.9041(6) 0.085(5) Uani 0.50(2) 1 d . . P A 2
P1 P 0.13454(6) -0.03291(6) 0.67310(4) 0.0212(2) Uani 1 1 d . . . . .
F1 F 0.10480(14) 0.04528(14) 0.71911(10) 0.0379(6) Uani 1 1 d . . . . .
F2 F 0.16414(13) -0.11225(14) 0.62733(9) 0.0343(5) Uani 1 1 d . . . . .
F3 F 0.19614(13) -0.08533(15) 0.72995(9) 0.0346(5) Uani 1 1 d . . . . .
F4 F 0.05745(13) -0.10645(16) 0.68119(10) 0.0391(6) Uani 1 1 d . . . . .
F5 F 0.07166(14) 0.01967(15) 0.61632(10) 0.0386(6) Uani 1 1 d . . . . .
F6 F 0.21122(14) 0.04004(16) 0.66451(11) 0.0450(6) 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 N1 2.099(5) . ?
Ru1 N2 2.089(5) . ?
Ru1 N3 2.075(5) . ?
Ru1 N4 2.108(5) . ?
Ru1 N5 2.089(5) . ?
Ru1 N6 2.087(5) . ?
S1 C6 1.767(5) . ?
S1 C7 1.783(4) . ?
N1 C1 1.356(5) . ?
N1 C6 1.352(4) . ?
C1 C2 1.372(5) . ?
S2 C11 1.772(5) . ?
S2 C12 1.763(4) . ?
N2 C7 1.365(5) . ?
N2 C11 1.367(4) . ?
C2 C3 1.393(5) . ?
S3 C23 1.767(4) . ?
S3 C24 1.775(4) . ?
N3 C12 1.353(4) . ?
N3 C17 1.349(4) . ?
C3 C4 1.502(5) . ?
C3 C5 1.387(5) . ?
S4 C28 1.770(4) . ?
S4 C29 1.756(4) . ?
N4 C18 1.348(4) . ?
N4 C23 1.349(4) . ?
N5 C24 1.371(4) . ?
N5 C28 1.364(4) . ?
C5 C6 1.380(5) . ?
N6 C29 1.352(4) . ?
N6 C34 1.359(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.379(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.388(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.493(5) . ?
C14 C16 1.392(5) . ?
C16 C17 1.370(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.513(5) . ?
C20 C22 1.381(5) . ?
C22 C23 1.391(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.380(5) . ?
C26 C27 1.386(5) . ?
C27 C28 1.379(5) . ?
C29 C30 1.388(5) . ?
C30 C31 1.385(5) . ?
C31 C32 1.513(6) . ?
C31 C33 1.383(5) . ?
C33 C34 1.376(5) . ?
P2 F7 1.590(4) . ?
P2 F8 1.589(4) . ?
P2 F9 1.580(6) . ?
P2 F9A 1.542(7) . ?
P2 F10 1.622(8) . ?
P2 F10A 1.519(7) . ?
P2 F11 1.573(6) . ?
P2 F11A 1.628(7) . ?
P2 F12 1.531(7) . ?
P2 F12A 1.627(7) . ?
P1 F1 1.605(3) . ?
P1 F2 1.610(3) . ?
P1 F3 1.591(3) . ?
P1 F4 1.601(3) . ?
P1 F5 1.600(3) . ?
P1 F6 1.594(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N4 85.61(17) . . ?
N2 Ru1 N1 89.70(11) . . ?
N2 Ru1 N4 89.93(14) . . ?
N2 Ru1 N5 177.28(10) . . ?
N3 Ru1 N1 178.25(10) . . ?
N3 Ru1 N2 91.01(11) . . ?
N3 Ru1 N4 92.79(16) . . ?
N3 Ru1 N5 91.67(11) . . ?
N3 Ru1 N6 83.16(16) . . ?
N5 Ru1 N1 87.61(11) . . ?
N5 Ru1 N4 89.48(15) . . ?
N6 Ru1 N1 98.44(16) . . ?
N6 Ru1 N2 89.99(15) . . ?
N6 Ru1 N4 175.95(10) . . ?
N6 Ru1 N5 90.78(15) . . ?
C6 S1 C7 100.70(17) . . ?
C1 N1 Ru1 120.0(2) . . ?
C6 N1 Ru1 124.2(2) . . ?
C6 N1 C1 115.7(3) . . ?
N1 C1 C2 124.1(3) . . ?
C12 S2 C11 105.48(16) . . ?
C7 N2 Ru1 121.7(2) . . ?
C7 N2 C11 115.4(3) . . ?
C11 N2 Ru1 122.8(2) . . ?
C1 C2 C3 119.7(3) . . ?
C23 S3 C24 102.5(2) . . ?
C12 N3 Ru1 124.2(2) . . ?
C17 N3 Ru1 119.2(2) . . ?
C17 N3 C12 116.5(3) . . ?
C2 C3 C4 121.5(4) . . ?
C5 C3 C2 116.9(3) . . ?
C5 C3 C4 121.6(3) . . ?
C29 S4 C28 104.5(2) . . ?
C18 N4 Ru1 119.1(2) . . ?
C18 N4 C23 116.5(3) . . ?
C23 N4 Ru1 123.9(2) . . ?
C24 N5 Ru1 121.9(2) . . ?
C28 N5 Ru1 121.5(2) . . ?
C28 N5 C24 115.9(3) . . ?
C6 C5 C3 120.2(3) . . ?
C29 N6 Ru1 124.1(2) . . ?
C29 N6 C34 115.9(3) . . ?
C34 N6 Ru1 119.6(3) . . ?
N1 C6 S1 118.6(2) . . ?
N1 C6 C5 123.3(3) . . ?
C5 C6 S1 118.0(2) . . ?
N2 C7 S1 120.4(3) . . ?
N2 C7 C8 124.0(3) . . ?
C8 C7 S1 115.5(3) . . ?
C9 C8 C7 119.2(3) . . ?
C10 C9 C8 118.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
N2 C11 S2 122.4(3) . . ?
N2 C11 C10 123.0(3) . . ?
C10 C11 S2 114.5(2) . . ?
N3 C12 S2 121.9(3) . . ?
N3 C12 C13 122.6(3) . . ?
C13 C12 S2 115.3(2) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C14 C15 121.4(3) . . ?
C16 C14 C13 116.4(3) . . ?
C16 C14 C15 122.1(3) . . ?
C17 C16 C14 120.3(3) . . ?
N3 C17 C16 123.7(3) . . ?
N4 C18 C19 123.0(3) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C21 121.6(3) . . ?
C22 C20 C19 116.8(3) . . ?
C22 C20 C21 121.5(3) . . ?
C20 C22 C23 120.2(3) . . ?
N4 C23 S3 120.0(3) . . ?
N4 C23 C22 122.9(3) . . ?
C22 C23 S3 117.0(3) . . ?
N5 C24 S3 120.9(3) . . ?
N5 C24 C25 123.0(3) . . ?
C25 C24 S3 116.0(3) . . ?
C24 C25 C26 120.0(3) . . ?
C25 C26 C27 117.8(3) . . ?
C28 C27 C26 120.0(3) . . ?
N5 C28 S4 122.0(3) . . ?
N5 C28 C27 123.1(3) . . ?
C27 C28 S4 114.8(2) . . ?
N6 C29 S4 119.7(3) . . ?
N6 C29 C30 123.2(3) . . ?
C30 C29 S4 116.9(3) . . ?
C31 C30 C29 120.0(3) . . ?
C30 C31 C32 121.3(4) . . ?
C33 C31 C30 117.0(3) . . ?
C33 C31 C32 121.7(3) . . ?
C34 C33 C31 120.4(3) . . ?
N6 C34 C33 123.4(3) . . ?
F7 P2 F10 96.3(3) . . ?
F7 P2 F11A 89.5(3) . . ?
F7 P2 F12A 88.3(3) . . ?
F8 P2 F7 178.10(16) . . ?
F8 P2 F10 85.4(3) . . ?
F8 P2 F11A 88.8(3) . . ?
F8 P2 F12A 90.7(3) . . ?
F9 P2 F7 94.5(3) . . ?
F9 P2 F8 86.3(3) . . ?
F9 P2 F10 86.4(5) . . ?
F9A P2 F7 85.9(3) . . ?
F9A P2 F8 95.7(3) . . ?
F9A P2 F11A 175.4(4) . . ?
F9A P2 F12A 90.9(5) . . ?
F10A P2 F7 87.7(3) . . ?
F10A P2 F8 93.2(3) . . ?
F10A P2 F9A 91.7(6) . . ?
F10A P2 F11A 88.7(5) . . ?
F10A P2 F12A 175.1(5) . . ?
F11 P2 F7 90.7(3) . . ?
F11 P2 F8 88.7(3) . . ?
F11 P2 F9 173.0(4) . . ?
F11 P2 F10 88.3(5) . . ?
F12 P2 F7 88.1(3) . . ?
F12 P2 F8 90.2(3) . . ?
F12 P2 F9 92.0(5) . . ?
F12 P2 F10 175.4(4) . . ?
F12 P2 F11 93.0(5) . . ?
F12A P2 F11A 88.4(5) . . ?
F1 P1 F2 179.43(12) . . ?
F3 P1 F1 89.2(2) . . ?
F3 P1 F2 90.41(19) . . ?
F3 P1 F4 89.18(18) . . ?
F3 P1 F5 179.33(13) . . ?
F3 P1 F6 91.06(18) . . ?
F4 P1 F1 90.12(18) . . ?
F4 P1 F2 89.42(18) . . ?
F5 P1 F1 90.4(2) . . ?
F5 P1 F2 90.0(2) . . ?
F5 P1 F4 90.29(18) . . ?
F6 P1 F1 90.24(18) . . ?
F6 P1 F2 90.21(18) . . ?
F6 P1 F4 179.56(14) . . ?
F6 P1 F5 89.47(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.294 0.000 0.000 499.3 93.9 ?
2 -0.119 0.500 0.500 499.3 93.9 ?
3 0.500 0.000 0.500 23.4 0.0 ?
4 0.500 0.500 1.000 23.4 0.0 ?

_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_mw339
_database_code_depnum_ccdc_archive 'CCDC 1935275'
loop_
_audit_author_name
_audit_author_address
'Duane Hean'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_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         'C32 H20 F6 N6 Ru S2, 2(F6 P)'
_chemical_formula_sum            'C32 H20 F18 N6 P2 Ru S2'
_chemical_formula_weight         1057.67
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6153(12)
_cell_length_b                   16.4630(13)
_cell_length_c                   13.6597(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.481(3)
_cell_angle_gamma                90
_cell_volume                     3505.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8961
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.242
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0565 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.9447. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27250
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3401
_reflns_number_total             4365
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.049
_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)+(0.0336P)²+9.5454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.500000 0.30295(2) 0.750000 0.01167(9) Uani 1 2 d S T P . .
S1 S 0.43079(5) 0.42957(5) 0.92815(5) 0.01851(16) Uani 1 1 d . . . . .
F1 F 0.09774(13) 0.38718(14) 0.93030(19) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.500000 0.4332(2) 0.750000 0.0134(7) Uani 1 2 d S T P . .
C1 C 0.46982(18) 0.47733(17) 0.8242(2) 0.0157(6) Uani 1 1 d . . . . .
F2 F 0.06514(13) 0.30072(16) 0.82261(18) 0.0492(6) Uani 1 1 d . . . . .
N2 N 0.37939(14) 0.30352(14) 0.81212(17) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.46959(19) 0.56185(18) 0.8264(2) 0.0223(7) Uani 1 1 d . . . . .
H2 H 0.448382 0.589742 0.880848 0.027 Uiso 1 1 calc R . . . .
F3 F 0.10249(15) 0.26079(18) 0.9657(2) 0.0738(10) Uani 1 1 d . . . . .
N3 N 0.43361(15) 0.27874(14) 0.61440(18) 0.0146(5) Uani 1 1 d . . . . .
C3 C 0.500000 0.6046(3) 0.750000 0.0236(10) Uani 1 2 d S T P . .
H3 H 0.499999 0.662345 0.749999 0.028 Uiso 1 2 calc RS T P . .
N4 N 0.500000 0.1830(2) 0.750000 0.0172(7) Uani 1 2 d S T P . .
C4 C 0.35466(18) 0.36094(17) 0.8756(2) 0.0146(6) Uani 1 1 d . . . . .
C5 C 0.27127(18) 0.36680(18) 0.9056(2) 0.0174(6) Uani 1 1 d . . . . .
H5 H 0.255809 0.409183 0.948333 0.021 Uiso 1 1 calc R . . . .
C6 C 0.21169(18) 0.31012(18) 0.8724(2) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.23608(18) 0.24848(18) 0.8113(2) 0.0181(6) Uani 1 1 d . . . . .
H7 H 0.196528 0.207421 0.789787 0.022 Uiso 1 1 calc R . . . .
C8 C 0.31944(18) 0.24793(17) 0.7821(2) 0.0169(6) Uani 1 1 d . . . . .
H8 H 0.335482 0.206306 0.738631 0.020 Uiso 1 1 calc R . . . .
C9 C 0.11998(19) 0.31450(19) 0.9005(2) 0.0227(7) Uani 1 1 d . . . . .
C10 C 0.38909(18) 0.32938(19) 0.5535(2) 0.0193(6) Uani 1 1 d . . . . .
H10 H 0.386555 0.385261 0.570418 0.023 Uiso 1 1 calc R . . . .
C11 C 0.34636(19) 0.3035(2) 0.4664(2) 0.0252(7) Uani 1 1 d . . . . .
H11 H 0.314390 0.340752 0.425608 0.030 Uiso 1 1 calc R . . . .
C12 C 0.3514(2) 0.2224(2) 0.4405(2) 0.0292(8) Uani 1 1 d . . . . .
H12 H 0.325683 0.203813 0.379827 0.035 Uiso 1 1 calc R . . . .
C13 C 0.3941(2) 0.1689(2) 0.5037(3) 0.0266(7) Uani 1 1 d . . . . .
H13 H 0.396995 0.112902 0.487540 0.032 Uiso 1 1 calc R . . . .
C14 C 0.43318(18) 0.19758(19) 0.5914(2) 0.0196(6) Uani 1 1 d . . . . .
C15 C 0.46978(18) 0.14331(18) 0.6687(2) 0.0207(7) Uani 1 1 d . . . . .
C16 C 0.4694(2) 0.05853(19) 0.6672(3) 0.0285(8) Uani 1 1 d . . . . .
H16 H 0.448386 0.029842 0.610385 0.034 Uiso 1 1 calc R . . . .
C17 C 0.500000 0.0172(3) 0.750000 0.0338(13) Uani 1 2 d S T P . .
H17 H 0.500003 -0.040472 0.749999 0.041 Uiso 1 2 calc RS T P . .
P1 P 0.23865(5) 0.51200(5) 0.66330(6) 0.01901(17) Uani 1 1 d . . . . .
F4 F 0.31278(11) 0.57306(11) 0.63250(14) 0.0279(4) Uani 1 1 d . . . . .
F5 F 0.24242(13) 0.55176(12) 0.77088(15) 0.0339(5) Uani 1 1 d . . . . .
F6 F 0.16610(12) 0.44980(11) 0.69364(16) 0.0326(5) Uani 1 1 d . . . . .
F7 F 0.23551(12) 0.47283(11) 0.55495(14) 0.0275(4) Uani 1 1 d . . . . .
F8 F 0.31078(12) 0.44776(12) 0.69908(15) 0.0317(5) Uani 1 1 d . . . . .
F9 F 0.16743(12) 0.57650(12) 0.62705(16) 0.0333(5) 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 N1 2.143(3) . ?
Ru1 N2 2.112(2) 2_656 ?
Ru1 N2 2.112(2) . ?
Ru1 N3 2.105(2) . ?
Ru1 N3 2.105(2) 2_656 ?
Ru1 N4 1.975(3) . ?
S1 C1 1.763(3) . ?
S1 C4 1.761(3) . ?
F1 C9 1.317(4) . ?
N1 C1 1.356(3) 2_656 ?
N1 C1 1.355(3) . ?
C1 C2 1.392(4) . ?
F2 C9 1.344(4) . ?
N2 C4 1.354(4) . ?
N2 C8 1.355(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(4) . ?
F3 C9 1.295(4) . ?
N3 C10 1.342(4) . ?
N3 C14 1.373(4) . ?
C3 H3 0.9500 . ?
N4 C15 1.348(3) 2_656 ?
N4 C15 1.348(3) . ?
C4 C5 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(4) . ?
C6 C7 1.382(4) . ?
C6 C9 1.507(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C14 C15 1.473(5) . ?
C15 C16 1.396(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
P1 F4 1.608(2) . ?
P1 F5 1.606(2) . ?
P1 F6 1.600(2) . ?
P1 F7 1.613(2) . ?
P1 F8 1.5997(19) . ?
P1 F9 1.5945(19) . ?

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 89.74(7) . . ?
N2 Ru1 N1 89.74(7) 2_656 . ?
N2 Ru1 N2 179.49(13) . 2_656 ?
N3 Ru1 N1 100.91(7) . . ?
N3 Ru1 N1 100.91(7) 2_656 . ?
N3 Ru1 N2 87.18(9) 2_656 2_656 ?
N3 Ru1 N2 87.18(9) . . ?
N3 Ru1 N2 92.92(9) 2_656 . ?
N3 Ru1 N2 92.92(9) . 2_656 ?
N3 Ru1 N3 158.17(13) 2_656 . ?
N4 Ru1 N1 180.0 . . ?
N4 Ru1 N2 90.26(7) . 2_656 ?
N4 Ru1 N2 90.26(7) . . ?
N4 Ru1 N3 79.09(7) . . ?
N4 Ru1 N3 79.09(7) . 2_656 ?
C4 S1 C1 102.44(13) . . ?
C1 N1 Ru1 122.45(17) 2_656 . ?
C1 N1 Ru1 122.45(17) . . ?
C1 N1 C1 115.1(3) . 2_656 ?
N1 C1 S1 121.0(2) . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 S1 115.3(2) . . ?
C4 N2 Ru1 123.78(19) . . ?
C4 N2 C8 116.5(2) . . ?
C8 N2 Ru1 119.46(19) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C10 N3 Ru1 129.6(2) . . ?
C10 N3 C14 117.9(3) . . ?
C14 N3 Ru1 112.4(2) . . ?
C2 C3 C2 118.0(4) 2_656 . ?
C2 C3 H3 121.0 . . ?
C2 C3 H3 121.0 2_656 . ?
C15 N4 Ru1 118.98(18) 2_656 . ?
C15 N4 Ru1 118.98(18) . . ?
C15 N4 C15 122.0(4) . 2_656 ?
N2 C4 S1 119.8(2) . . ?
N2 C4 C5 123.0(3) . . ?
C5 C4 S1 117.1(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C9 121.2(3) . . ?
C7 C6 C9 119.4(3) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.5(3) . . ?
C8 C7 H7 120.7 . . ?
N2 C8 C7 123.6(3) . . ?
N2 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
F1 C9 F2 103.3(3) . . ?
F1 C9 C6 113.3(3) . . ?
F2 C9 C6 111.1(3) . . ?
F3 C9 F1 109.7(3) . . ?
F3 C9 F2 106.1(3) . . ?
F3 C9 C6 112.7(3) . . ?
N3 C10 H10 118.6 . . ?
N3 C10 C11 122.8(3) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
N3 C14 C13 121.5(3) . . ?
N3 C14 C15 115.5(3) . . ?
C13 C14 C15 122.8(3) . . ?
N4 C15 C14 113.5(3) . . ?
N4 C15 C16 119.9(3) . . ?
C16 C15 C14 126.5(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C16 121.0(4) . 2_656 ?
C16 C17 H17 119.5 . . ?
C16 C17 H17 119.5 2_656 . ?
F4 P1 F7 89.55(10) . . ?
F5 P1 F4 89.87(11) . . ?
F5 P1 F7 179.41(12) . . ?
F6 P1 F4 178.89(11) . . ?
F6 P1 F5 90.63(11) . . ?
F6 P1 F7 89.95(11) . . ?
F8 P1 F4 89.35(11) . . ?
F8 P1 F5 90.23(11) . . ?
F8 P1 F6 89.67(11) . . ?
F8 P1 F7 89.86(11) . . ?
F9 P1 F4 90.12(11) . . ?
F9 P1 F5 89.94(11) . . ?
F9 P1 F6 90.87(11) . . ?
F9 P1 F7 89.97(11) . . ?
F9 P1 F8 179.44(13) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mw316
_database_code_depnum_ccdc_archive 'CCDC 1935271'
loop_
_audit_author_name
_audit_author_address
'Duane Hean'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_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         
'C30 H22 N6 Ru S4, 2(F6 P), 0.35(C4 H10 O), 2.32(C2 H3 N)'
_chemical_formula_sum            'C36.04 H32.44 F12 N8.32 O0.35 P2 Ru S4'
_chemical_formula_weight         1106.95
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.5073(16)
_cell_length_b                   13.617(2)
_cell_length_c                   28.041(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.835(3)
_cell_angle_gamma                90
_cell_volume                     4384.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0632 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.9406. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2223
_exptl_crystal_recrystallization_method 
'The material was recrystallised from acetonitrile and diethyl ether by slow evaporation'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         1.456
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                9762
_reflns_number_total             12809
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+2.6174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N9 \\sim C39 \\sim C40 \\sim H40A \\sim H40B \\sim H40C \\sim N9A \\sim C39A
\\sim C40A \\sim H40D \\sim H40E \\sim H40F: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C38) = Uanis(C33)
3. Rigid body (RIGU) restrains
 N9, C39, C40, H40A, H40B, H40C, N9A, C39A, C40A, H40D, H40E, H40F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(N7)=Sof(C35)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(N8)=Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(2)
 Sof(N9A)=Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(N9)=Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(3)
5.a Free rotating group:
 N8(C37,C38,H38A,H38B,H38C)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.37981(2) 0.25400(2) 0.38472(2) 0.00981(4) Uani 1 1 d . . . . .
S1 S 0.29055(5) 0.40804(4) 0.29304(2) 0.01818(11) Uani 1 1 d . . . . .
S2 S 0.53498(5) 0.39458(4) 0.46758(2) 0.01714(11) Uani 1 1 d . . . . .
S3 S 0.40924(5) 0.10468(4) 0.48326(2) 0.01800(11) Uani 1 1 d . . . . .
S4 S 0.27895(5) 0.10979(4) 0.29166(2) 0.01849(11) Uani 1 1 d . . . . .
N1 N 0.20948(15) 0.27812(13) 0.35596(6) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.41554(15) 0.40461(12) 0.37993(6) 0.0128(3) Uani 1 1 d . . . . .
N3 N 0.54907(15) 0.22848(12) 0.41452(6) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.30693(14) 0.27391(13) 0.45078(6) 0.0135(3) Uani 1 1 d . . . . .
N5 N 0.34383(14) 0.10325(12) 0.38742(6) 0.0127(3) Uani 1 1 d . . . . .
N6 N 0.45417(14) 0.23381(12) 0.31912(6) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.12092(18) 0.22561(16) 0.37296(8) 0.0175(4) Uani 1 1 d . . . . .
H1 H 0.137210 0.185216 0.400214 0.021 Uiso 1 1 calc R . . . .
C2 C 0.00832(19) 0.22800(18) 0.35261(8) 0.0230(5) Uani 1 1 d . . . . .
H2 H -0.050538 0.188334 0.364997 0.028 Uiso 1 1 calc R . . . .
C3 C -0.0175(2) 0.28907(19) 0.31388(8) 0.0250(5) Uani 1 1 d . . . . .
H3 H -0.093848 0.290935 0.298796 0.030 Uiso 1 1 calc R . . . .
C4 C 0.0696(2) 0.34710(17) 0.29760(8) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.053466 0.391514 0.271877 0.026 Uiso 1 1 calc R . . . .
C5 C 0.18140(18) 0.33978(15) 0.31931(7) 0.0154(4) Uani 1 1 d . . . . .
C6 C 0.37513(18) 0.45984(15) 0.34165(7) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.4029(2) 0.55842(16) 0.33623(8) 0.0202(5) Uani 1 1 d . . . . .
H7 H 0.371285 0.594049 0.309260 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4764(2) 0.60431(17) 0.37016(8) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.497613 0.671213 0.366657 0.029 Uiso 1 1 calc R . . . .
C9 C 0.51826(19) 0.55044(16) 0.40933(8) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.569343 0.579874 0.433227 0.023 Uiso 1 1 calc R . . . .
C10 C 0.48512(18) 0.45279(15) 0.41355(7) 0.0144(4) Uani 1 1 d . . . . .
C11 C 0.60214(19) 0.28576(16) 0.44868(7) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.7073(2) 0.2613(2) 0.47258(9) 0.0328(6) Uani 1 1 d . . . . .
H12 H 0.740673 0.302837 0.497024 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7632(2) 0.1759(2) 0.46059(10) 0.0364(7) Uani 1 1 d . . . . .
H13 H 0.834171 0.156774 0.477241 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7136(2) 0.11895(18) 0.42383(8) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.751509 0.061196 0.413917 0.029 Uiso 1 1 calc R . . . .
C15 C 0.60808(18) 0.14730(15) 0.40177(7) 0.0154(4) Uani 1 1 d . . . . .
H15 H 0.575063 0.107998 0.376348 0.019 Uiso 1 1 calc R . . . .
C16 C 0.24079(18) 0.35466(16) 0.45776(7) 0.0169(4) Uani 1 1 d . . . . .
H16 H 0.225696 0.398645 0.431782 0.020 Uiso 1 1 calc R . . . .
C17 C 0.19437(19) 0.37599(17) 0.50077(8) 0.0216(5) Uani 1 1 d . . . . .
H17 H 0.148892 0.433524 0.504052 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2150(2) 0.31220(18) 0.53927(8) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.185597 0.325980 0.569414 0.028 Uiso 1 1 calc R . . . .
C19 C 0.27919(19) 0.22869(17) 0.53243(7) 0.0198(5) Uani 1 1 d . . . . .
H19 H 0.293547 0.183176 0.557816 0.024 Uiso 1 1 calc R . . . .
C20 C 0.32297(18) 0.21125(15) 0.48808(7) 0.0147(4) Uani 1 1 d . . . . .
C21 C 0.35530(18) 0.05042(15) 0.42882(7) 0.0155(4) Uani 1 1 d . . . . .
C22 C 0.33124(19) -0.04920(16) 0.43147(8) 0.0202(5) Uani 1 1 d . . . . .
H22 H 0.340209 -0.082340 0.461297 0.024 Uiso 1 1 calc R . . . .
C23 C 0.2943(2) -0.10004(16) 0.39066(9) 0.0234(5) Uani 1 1 d . . . . .
H23 H 0.278573 -0.168471 0.391702 0.028 Uiso 1 1 calc R . . . .
C24 C 0.28070(18) -0.04835(16) 0.34819(8) 0.0197(4) Uani 1 1 d . . . . .
H24 H 0.254481 -0.080952 0.319513 0.024 Uiso 1 1 calc R . . . .
C25 C 0.30562(17) 0.05148(15) 0.34766(7) 0.0152(4) Uani 1 1 d . . . . .
C26 C 0.40930(18) 0.17432(15) 0.28388(7) 0.0152(4) Uani 1 1 d . . . . .
C27 C 0.4561(2) 0.16616(17) 0.23962(8) 0.0222(5) Uani 1 1 d . . . . .
H27 H 0.421682 0.123369 0.215925 0.027 Uiso 1 1 calc R . . . .
C28 C 0.5532(2) 0.22100(18) 0.23047(8) 0.0248(5) Uani 1 1 d . . . . .
H28 H 0.585002 0.218463 0.200101 0.030 Uiso 1 1 calc R . . . .
C29 C 0.60305(19) 0.27982(17) 0.26667(8) 0.0207(5) Uani 1 1 d . . . . .
H29 H 0.671181 0.316851 0.261753 0.025 Uiso 1 1 calc R . . . .
C30 C 0.55262(18) 0.28397(16) 0.30994(7) 0.0162(4) Uani 1 1 d . . . . .
H30 H 0.588393 0.323832 0.334553 0.019 Uiso 1 1 calc R . . . .
P1 P -0.12347(5) 0.38855(4) 0.17178(2) 0.01838(12) Uani 1 1 d . . . . .
F1 F -0.23123(12) 0.46206(12) 0.16048(5) 0.0378(4) Uani 1 1 d . . . . .
F2 F -0.04506(12) 0.47930(10) 0.19065(5) 0.0269(3) Uani 1 1 d . . . . .
F3 F -0.16459(12) 0.37220(12) 0.22454(5) 0.0321(3) Uani 1 1 d . . . . .
F4 F -0.01586(13) 0.31628(11) 0.18322(5) 0.0335(3) Uani 1 1 d . . . . .
F5 F -0.20187(15) 0.29775(12) 0.15258(6) 0.0466(5) Uani 1 1 d . . . . .
F6 F -0.08264(13) 0.40642(11) 0.11878(5) 0.0320(3) Uani 1 1 d . . . . .
P2 P 0.88302(5) 0.37567(5) 0.59301(2) 0.02139(13) Uani 1 1 d . . . . .
F7 F 0.94612(16) 0.43036(15) 0.55158(6) 0.0561(5) Uani 1 1 d . . . . .
F8 F 0.88486(13) 0.47433(10) 0.62402(5) 0.0316(3) Uani 1 1 d . . . . .
F9 F 1.00714(12) 0.34517(11) 0.61764(5) 0.0304(3) Uani 1 1 d . . . . .
F10 F 0.81938(12) 0.31983(11) 0.63399(5) 0.0323(3) Uani 1 1 d . . . . .
F11 F 0.87946(16) 0.27617(12) 0.56204(6) 0.0483(5) Uani 1 1 d . . . . .
F12 F 0.75923(13) 0.40747(12) 0.56790(5) 0.0386(4) Uani 1 1 d . . . . .
O1 O 1.3214(5) 0.5062(4) 0.69796(19) 0.0295(13) Uani 0.347(4) 1 d . . P A 2
C31 C 1.2080(8) 0.5474(6) 0.6256(3) 0.0243(18) Uani 0.347(4) 1 d . . P A 2
H31A H 1.133987 0.534238 0.607371 0.036 Uiso 0.347(4) 1 calc GR . P A 2
H31B H 1.272565 0.536309 0.605131 0.036 Uiso 0.347(4) 1 calc GR . P A 2
H31C H 1.209442 0.615674 0.636622 0.036 Uiso 0.347(4) 1 calc GR . P A 2
C32 C 1.2205(6) 0.4788(5) 0.6685(3) 0.0293(17) Uani 0.347(4) 1 d . . P A 2
H32A H 1.150471 0.483332 0.687069 0.035 Uiso 0.347(4) 1 calc R . P A 2
H32B H 1.228182 0.410128 0.657597 0.035 Uiso 0.347(4) 1 calc R . P A 2
C33 C 1.344(3) 0.436(3) 0.7375(14) 0.0389(13) Uani 0.347(4) 1 d . . P A 2
H33A H 1.367612 0.371801 0.724849 0.047 Uiso 0.347(4) 1 calc R . P A 2
H33B H 1.273297 0.426968 0.754977 0.047 Uiso 0.347(4) 1 calc R . P A 2
C34 C 1.4421(12) 0.4775(15) 0.7710(7) 0.028(3) Uani 0.347(4) 1 d . . P A 2
H34A H 1.511016 0.489355 0.753066 0.042 Uiso 0.347(4) 1 calc GR . P A 2
H34B H 1.461465 0.430303 0.796685 0.042 Uiso 0.347(4) 1 calc GR . P A 2
H34C H 1.416754 0.539425 0.784776 0.042 Uiso 0.347(4) 1 calc GR . P A 2
N7 N 1.2461(4) 0.5792(4) 0.63101(19) 0.0421(12) Uani 0.653(4) 1 d . . P A 1
C35 C 1.1731(3) 0.5942(3) 0.60204(15) 0.0304(10) Uani 0.653(4) 1 d . . P A 1
C36 C 1.0791(4) 0.6142(3) 0.56556(15) 0.0367(11) Uani 0.653(4) 1 d . . P A 1
H36A H 1.101088 0.589628 0.534578 0.055 Uiso 0.653(4) 1 calc GR . P A 1
H36B H 1.065444 0.685179 0.563452 0.055 Uiso 0.653(4) 1 calc GR . P A 1
H36C H 1.007781 0.581246 0.574217 0.055 Uiso 0.653(4) 1 calc GR . P A 1
N8 N 1.5135(3) 0.4914(3) 0.78372(13) 0.0380(10) Uani 0.671(5) 1 d . . P B -1
C37 C 1.4297(5) 0.4639(7) 0.7624(3) 0.033(2) Uani 0.671(5) 1 d G . P B -1
C38 C 1.3248(11) 0.4296(16) 0.7358(7) 0.0389(13) Uani 0.671(5) 1 d G . P B -1
H38A H 1.306997 0.474439 0.703559 0.058 Uiso 0.671(5) 1 d G . P B -1
H38B H 1.249795 0.434603 0.757879 0.058 Uiso 0.671(5) 1 d G . P B -1
H38C H 1.335156 0.352820 0.724911 0.058 Uiso 0.671(5) 1 d G . P B -1
N9 N 0.9706(18) -0.0681(17) 0.5506(9) 0.054(3) Uani 0.49(5) 1 d . U P C 1
C39 C 0.985(4) 0.005(3) 0.5720(15) 0.051(4) Uani 0.49(5) 1 d . U P C 1
C40 C 1.0236(14) 0.0911(13) 0.6023(8) 0.058(3) Uani 0.49(5) 1 d . U P C 1
H40A H 1.015348 0.151437 0.583381 0.087 Uiso 0.49(5) 1 calc GR U P C 1
H40B H 1.105264 0.082493 0.613792 0.087 Uiso 0.49(5) 1 calc GR U P C 1
H40C H 0.975206 0.095607 0.629733 0.087 Uiso 0.49(5) 1 calc GR U P C 1
N9A N 0.9362(18) -0.0636(16) 0.5479(8) 0.048(3) Uani 0.51(5) 1 d . U P C 2
C39A C 0.988(4) 0.001(3) 0.5637(15) 0.051(5) Uani 0.51(5) 1 d . U P C 2
C40A C 1.0361(18) 0.0892(11) 0.5824(14) 0.074(6) Uani 0.51(5) 1 d . U P C 2
H40D H 1.060873 0.130129 0.556159 0.112 Uiso 0.51(5) 1 calc GR U P C 2
H40E H 1.103426 0.074354 0.604443 0.112 Uiso 0.51(5) 1 calc GR U P C 2
H40F H 0.977393 0.124452 0.599486 0.112 Uiso 0.51(5) 1 calc GR U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0949(17) . ?
Ru1 N2 2.0978(17) . ?
Ru1 N3 2.0964(17) . ?
Ru1 N4 2.1016(17) . ?
Ru1 N5 2.0964(17) . ?
Ru1 N6 2.0981(16) . ?
S1 C5 1.763(2) . ?
S1 C6 1.768(2) . ?
S2 C10 1.771(2) . ?
S2 C11 1.769(2) . ?
S3 C20 1.768(2) . ?
S3 C21 1.771(2) . ?
S4 C25 1.768(2) . ?
S4 C26 1.764(2) . ?
N1 C1 1.357(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.367(3) . ?
N2 C10 1.363(3) . ?
N3 C11 1.349(3) . ?
N3 C15 1.358(3) . ?
N4 C16 1.359(3) . ?
N4 C20 1.353(3) . ?
N5 C21 1.364(3) . ?
N5 C25 1.367(3) . ?
N6 C26 1.353(2) . ?
N6 C30 1.362(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
P1 F1 1.6086(16) . ?
P1 F2 1.5991(14) . ?
P1 F3 1.5988(14) . ?
P1 F4 1.5973(15) . ?
P1 F5 1.6024(15) . ?
P1 F6 1.6070(15) . ?
P2 F7 1.5952(17) . ?
P2 F8 1.5995(15) . ?
P2 F9 1.5992(15) . ?
P2 F10 1.5961(16) . ?
P2 F11 1.6085(16) . ?
P2 F12 1.6057(15) . ?
O1 C32 1.428(8) . ?
O1 C33 1.47(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.523(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N7 C35 1.148(6) . ?
C35 C36 1.464(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N8 C37 1.1624 . ?
C37 C38 1.4535 . ?
C38 H38A 1.0976 . ?
C38 H38B 1.0982 . ?
C38 H38C 1.0975 . ?
N9 C39 1.17(4) . ?
C39 C40 1.50(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N9A C39A 1.13(3) . ?
C39A C40A 1.41(3) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 90.25(7) . . ?
N1 Ru1 N3 178.97(7) . . ?
N1 Ru1 N4 84.31(6) . . ?
N1 Ru1 N5 89.17(6) . . ?
N1 Ru1 N6 96.26(7) . . ?
N2 Ru1 N4 91.25(6) . . ?
N2 Ru1 N6 88.79(6) . . ?
N3 Ru1 N2 90.38(7) . . ?
N3 Ru1 N4 94.87(6) . . ?
N3 Ru1 N6 84.56(6) . . ?
N5 Ru1 N2 178.41(6) . . ?
N5 Ru1 N3 90.21(6) . . ?
N5 Ru1 N4 90.17(7) . . ?
N5 Ru1 N6 89.80(6) . . ?
N6 Ru1 N4 179.43(6) . . ?
C5 S1 C6 105.02(10) . . ?
C11 S2 C10 103.99(10) . . ?
C20 S3 C21 104.01(10) . . ?
C26 S4 C25 103.59(10) . . ?
C1 N1 Ru1 119.17(14) . . ?
C5 N1 Ru1 124.12(14) . . ?
C5 N1 C1 116.62(18) . . ?
C6 N2 Ru1 122.03(14) . . ?
C10 N2 Ru1 122.32(13) . . ?
C10 N2 C6 115.57(18) . . ?
C11 N3 Ru1 123.47(14) . . ?
C11 N3 C15 116.56(18) . . ?
C15 N3 Ru1 119.84(13) . . ?
C16 N4 Ru1 119.45(13) . . ?
C20 N4 Ru1 123.94(14) . . ?
C20 N4 C16 116.61(17) . . ?
C21 N5 Ru1 122.61(14) . . ?
C21 N5 C25 115.45(18) . . ?
C25 N5 Ru1 121.94(13) . . ?
C26 N6 Ru1 124.10(14) . . ?
C26 N6 C30 116.34(17) . . ?
C30 N6 Ru1 119.55(13) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 S1 120.35(16) . . ?
N1 C5 C4 123.1(2) . . ?
C4 C5 S1 116.34(16) . . ?
N2 C6 S1 121.81(16) . . ?
N2 C6 C7 123.27(19) . . ?
C7 C6 S1 114.80(16) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.3(2) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 S2 121.18(15) . . ?
N2 C10 C9 123.57(19) . . ?
C9 C10 S2 115.20(16) . . ?
N3 C11 S2 120.72(16) . . ?
N3 C11 C12 123.0(2) . . ?
C12 C11 S2 116.24(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 123.36(19) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C16 H16 118.4 . . ?
N4 C16 C17 123.26(19) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
N4 C20 S3 120.44(15) . . ?
N4 C20 C19 122.95(19) . . ?
C19 C20 S3 116.52(16) . . ?
N5 C21 S3 121.46(16) . . ?
N5 C21 C22 123.5(2) . . ?
C22 C21 S3 114.94(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(2) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
N5 C25 S4 121.35(15) . . ?
N5 C25 C24 123.5(2) . . ?
C24 C25 S4 115.15(16) . . ?
N6 C26 S4 119.59(15) . . ?
N6 C26 C27 123.3(2) . . ?
C27 C26 S4 116.99(16) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(2) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 123.3(2) . . ?
N6 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
F2 P1 F1 89.71(9) . . ?
F2 P1 F5 179.68(9) . . ?
F2 P1 F6 89.74(8) . . ?
F3 P1 F1 89.83(8) . . ?
F3 P1 F2 89.82(8) . . ?
F3 P1 F5 90.50(9) . . ?
F3 P1 F6 179.27(9) . . ?
F4 P1 F1 179.53(10) . . ?
F4 P1 F2 89.82(8) . . ?
F4 P1 F3 90.11(8) . . ?
F4 P1 F5 90.20(9) . . ?
F4 P1 F6 90.47(8) . . ?
F5 P1 F1 90.27(10) . . ?
F5 P1 F6 89.94(9) . . ?
F6 P1 F1 89.58(8) . . ?
F7 P2 F8 90.78(10) . . ?
F7 P2 F9 89.93(9) . . ?
F7 P2 F10 179.25(11) . . ?
F7 P2 F11 89.79(11) . . ?
F7 P2 F12 89.33(10) . . ?
F8 P2 F11 179.25(10) . . ?
F8 P2 F12 89.49(8) . . ?
F9 P2 F8 90.26(8) . . ?
F9 P2 F11 90.23(8) . . ?
F9 P2 F12 179.22(10) . . ?
F10 P2 F8 89.93(8) . . ?
F10 P2 F9 90.28(8) . . ?
F10 P2 F11 89.49(10) . . ?
F10 P2 F12 90.46(9) . . ?
F12 P2 F11 90.03(8) . . ?
C32 O1 C33 111.4(9) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O1 C32 C31 109.1(6) . . ?
O1 C32 H32A 109.9 . . ?
O1 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O1 C33 H33A 110.0 . . ?
O1 C33 H33B 110.0 . . ?
O1 C33 C34 108.3(17) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 179.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 179.96(6) . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C37 C38 H38C 110.3 . . ?
H38A C38 H38B 108.7 . . ?
H38A C38 H38C 108.7 . . ?
H38B C38 H38C 108.6 . . ?
N9 C39 C40 170(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9A C39A C40A 171(4) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 -172.21(17) . . . . ?
Ru1 N1 C5 S1 -1.1(2) . . . . ?
Ru1 N1 C5 C4 173.15(16) . . . . ?
Ru1 N2 C6 S1 -0.5(2) . . . . ?
Ru1 N2 C6 C7 -176.24(16) . . . . ?
Ru1 N2 C10 S2 -8.2(2) . . . . ?
Ru1 N2 C10 C9 174.38(16) . . . . ?
Ru1 N3 C11 S2 -5.3(3) . . . . ?
Ru1 N3 C11 C12 171.18(19) . . . . ?
Ru1 N3 C15 C14 -171.90(18) . . . . ?
Ru1 N4 C16 C17 -176.70(17) . . . . ?
Ru1 N4 C20 S3 -0.1(2) . . . . ?
Ru1 N4 C20 C19 176.31(16) . . . . ?
Ru1 N5 C21 S3 -3.4(2) . . . . ?
Ru1 N5 C21 C22 179.56(16) . . . . ?
Ru1 N5 C25 S4 -2.4(2) . . . . ?
Ru1 N5 C25 C24 -179.84(16) . . . . ?
Ru1 N6 C26 S4 1.1(2) . . . . ?
Ru1 N6 C26 C27 176.21(16) . . . . ?
Ru1 N6 C30 C29 -175.78(16) . . . . ?
S1 C6 C7 C8 -174.74(18) . . . . ?
S2 C11 C12 C13 178.3(2) . . . . ?
S3 C21 C22 C23 -176.80(17) . . . . ?
S4 C26 C27 C28 175.20(18) . . . . ?
N1 C1 C2 C3 -2.2(3) . . . . ?
N2 C6 C7 C8 1.3(3) . . . . ?
N3 C11 C12 C13 1.7(4) . . . . ?
N4 C16 C17 C18 -0.3(3) . . . . ?
N5 C21 C22 C23 0.4(3) . . . . ?
N6 C26 C27 C28 -0.1(3) . . . . ?
C1 N1 C5 S1 -177.61(15) . . . . ?
C1 N1 C5 C4 -3.3(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C3 C4 C5 S1 174.45(18) . . . . ?
C3 C4 C5 N1 0.0(3) . . . . ?
C5 S1 C6 N2 48.82(19) . . . . ?
C5 S1 C6 C7 -135.10(17) . . . . ?
C5 N1 C1 C2 4.5(3) . . . . ?
C6 S1 C5 N1 -47.66(19) . . . . ?
C6 S1 C5 C4 137.69(17) . . . . ?
C6 N2 C10 S2 174.83(15) . . . . ?
C6 N2 C10 C9 -2.5(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 S2 -175.10(17) . . . . ?
C8 C9 C10 N2 2.4(3) . . . . ?
C10 S2 C11 N3 -46.2(2) . . . . ?
C10 S2 C11 C12 137.1(2) . . . . ?
C10 N2 C6 S1 176.42(15) . . . . ?
C10 N2 C6 C7 0.7(3) . . . . ?
C11 S2 C10 N2 54.06(19) . . . . ?
C11 S2 C10 C9 -128.36(17) . . . . ?
C11 N3 C15 C14 4.1(3) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C12 C13 C14 C15 -2.5(4) . . . . ?
C13 C14 C15 N3 -0.6(4) . . . . ?
C15 N3 C11 S2 178.93(15) . . . . ?
C15 N3 C11 C12 -4.6(3) . . . . ?
C16 N4 C20 S3 -179.10(15) . . . . ?
C16 N4 C20 C19 -2.7(3) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 S3 177.56(18) . . . . ?
C18 C19 C20 N4 1.0(3) . . . . ?
C20 S3 C21 N5 51.36(19) . . . . ?
C20 S3 C21 C22 -131.33(17) . . . . ?
C20 N4 C16 C17 2.3(3) . . . . ?
C21 S3 C20 N4 -49.07(19) . . . . ?
C21 S3 C20 C19 134.26(17) . . . . ?
C21 N5 C25 S4 176.79(15) . . . . ?
C21 N5 C25 C24 -0.7(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 S4 -177.51(17) . . . . ?
C23 C24 C25 N5 0.1(3) . . . . ?
C25 S4 C26 N6 -51.08(18) . . . . ?
C25 S4 C26 C27 133.48(17) . . . . ?
C25 N5 C21 S3 177.48(15) . . . . ?
C25 N5 C21 C22 0.4(3) . . . . ?
C26 S4 C25 N5 52.26(18) . . . . ?
C26 S4 C25 C24 -130.06(17) . . . . ?
C26 N6 C30 C29 3.1(3) . . . . ?
C26 C27 C28 C29 2.3(3) . . . . ?
C27 C28 C29 C30 -1.9(3) . . . . ?
C28 C29 C30 N6 -0.9(3) . . . . ?
C30 N6 C26 S4 -177.71(15) . . . . ?
C30 N6 C26 C27 -2.6(3) . . . . ?
C32 O1 C33 C34 -172.2(13) . . . . ?
C33 O1 C32 C31 -174.3(19) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
