# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2352958'
loop_
_audit_author_name
_audit_author_address
'Samantha MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C25.466 H54 F10.398 N9 Na O14.398 Ru2 S3.466, 0.534(C F3 O3 S), 2(C4 H8 O), 3(O)'
_chemical_formula_sum            'C34 H70 F12 N9 Na O21 Ru2 S4'
_chemical_formula_weight         1522.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ru2N9C34H66O18F8S4
_chemical_oxdiff_usercomment     'Crystallized from THF/hexanes.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.88170(10)
_cell_length_b                   31.0392(2)
_cell_length_c                   10.81930(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.3730(10)
_cell_angle_gamma                90
_cell_volume                     2950.88(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24959
_cell_measurement_temperature    100.3(9)
_cell_measurement_theta_max      77.3960
_cell_measurement_theta_min      2.8340
_shelx_estimated_absorpt_T_max   0.559
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    6.577
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 1 0.1176
-6 0 2 0.1193
-1 -20 1 0.0337
-1 20 -1 0.0456
0 -2 -7 0.0334
0 2 7 0.0583
6 1 -1 0.1141
-1 16 4 0.0568
0 12 -6 0.0422
-6 2 0 0.1089

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7541 -0.6590 1.4245 -0.0083 -0.0347 0.9994
-5.7398 -0.3235 1.6825 -0.0195 0.0049 0.9998
-0.5789 -19.8876 0.9558 0.9888 -0.0255 0.1468
-0.5396 19.9402 -0.6383 -0.9985 0.0258 0.0477
-0.1578 -2.2385 -6.8745 -0.0258 -0.9978 -0.0616
-0.2341 2.1740 6.9433 0.0257 0.9913 0.1293
5.7574 0.8585 -1.2908 0.0011 0.0552 -0.9985
-0.6918 16.1118 4.2057 -0.7179 0.6808 0.1455
-0.0289 11.6984 -5.6526 -0.6852 -0.7225 -0.0920
-5.6796 2.4055 0.1354 -0.1830 -0.1934 0.9639

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.944
_diffrn_reflns_theta_min         2.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 177.00   0.50    1.14    --  107.75  77.00  90.00  158
  2  ω    152.00 178.00   0.50    1.14    --  107.75  45.00 120.00   52
  3  ω    131.00 157.00   0.50    1.14    --  107.75  45.00  90.00   52
  4  ω    111.00 138.00   0.50    1.14    --  107.75  45.00 120.00   54
  5  ω     98.00 149.00   0.50    1.14    --  107.75  30.00  30.00  102
  6  ω     87.00 167.00   0.50    1.14    --  107.75  77.00 -30.00  160
  7  ω    135.00 160.00   0.50    1.14    --  107.75  15.00 -30.00   50
  8  ω     99.00 150.00   0.50    1.14    --  107.75  15.00 -90.00  102
  9  ω     97.00 130.00   0.50    1.14    --  107.75  45.00-120.00   66
 10  ω    150.00 178.00   0.50    1.14    --  107.75  45.00-150.00   56
 11  ω    142.00 167.00   0.50    1.14    --  107.75  15.00-180.00   50
 12  ω    109.00 137.00   0.50    1.14    --  107.75  15.00-180.00   56
 13  ω    -25.00  25.00   0.50    0.29    --  -48.30  19.00 -30.00  100
 14  ω    -88.00 -19.00   0.50    0.29    --  -48.30 130.00-151.00  138
 15  ω    -77.00 -52.00   0.50    1.14    --  -86.25 130.00-151.00   50
 16  ω     85.00 113.00   0.50    1.14    --  107.75-130.00 135.00   56
 17  ω     52.00  78.00   0.50    0.29    --   48.30-130.00 135.00   52
 18  ω     49.00  74.00   0.50    0.29    --   48.30-140.00 -37.00   50
 19  ω     83.00 110.00   0.50    1.14    --  107.75-140.00 -37.00   54
 20  ω     54.00  80.00   0.50    1.14    --  107.75-125.00 -30.00   52
 21  ω     64.00 109.00   0.50    1.14    --  107.75-115.00 -83.53   90
 22  ω     40.00  90.00   0.50    1.14    --  107.75-125.00-120.00  100
 23  ω     48.00  74.00   0.50    1.14    --  107.75-125.00-180.00   52
 24  ω     81.00 106.00   0.50    1.14    --  107.75-125.00-180.00   50
 25  ω     36.00  69.00   0.50    1.14    --  107.75 -94.00 -60.00   66
 26  ω     75.00 102.00   0.50    1.14    --  107.75 -94.00 -60.00   54
 27  ω     68.00 103.00   0.50    1.14    --  107.75 -96.00 -42.26   70
 28  ω     44.00  70.00   0.50    1.14    --  107.75 -94.00 -30.00   52
 29  ω     45.00 101.00   0.50    1.14    --  107.75 -94.00  30.00  112
 30  ω     68.00 103.00   0.50    1.14    --  107.75 -94.00 120.00   70
 31  ω     80.00 106.00   0.50    1.14    --  107.75 -77.00  60.00   52
 32  ω     56.00 106.00   0.50    1.14    --  107.75 -77.00 120.00  100
 33  ω     55.00  81.00   0.50    1.14    --  107.75 -77.00  90.00   52
 34  ω     43.00  72.00   0.50    1.14    --  107.75 -77.00  60.00   58
 35  ω     39.00  64.00   0.50    1.14    --  107.75 -61.00   0.00   50
 36  ω     36.00  71.00   0.50    1.14    --  107.75 -61.00 -30.00   70
 37  ω     38.00  71.00   0.50    1.14    --  107.75 -61.00 -90.00   66
 38  ω     43.00  68.00   0.50    1.14    --  107.75 -60.00-136.65   50
 39  ω     58.00 106.00   0.50    1.14    --  107.75 -77.00-120.00   96
 40  ω     37.00  69.00   0.50    1.14    --  107.75 -61.00  60.00   64
 41  ω     36.00  67.00   0.50    1.14    --  107.75 -61.00 120.00   62
 42  ω     37.00  70.00   0.50    1.14    --  107.75 -61.00 150.00   66
 43  ω    123.00 157.00   0.50    1.14    --  107.75 125.00 -90.00   68
 44  ω    100.00 131.00   0.50    1.14    --  107.75 140.00  21.00   62
 45  ω    144.00 170.00   0.50    1.14    --  107.75 125.00 120.00   52
 46  ω    107.00 136.00   0.50    1.14    --  107.75 130.00-151.00   58
 47  ω   -119.00 -27.00   0.50    0.29    --  -48.30 -77.00-150.00  184
 48  ω   -119.00 -73.00   0.50    0.29    --  -48.30-125.00-180.00   92
 49  ω   -119.00 -94.00   0.50    0.29    --  -48.30-140.00 -37.00   50
 50  ω   -134.00-109.00   0.50    1.14    --  -86.25-140.00 -37.00   50
 51  ω   -109.00 -83.00   0.50    0.29    --  -48.30-130.00 135.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0118837000
_diffrn_orient_matrix_UB_12      -0.0491309000
_diffrn_orient_matrix_UB_13      0.0194800000
_diffrn_orient_matrix_UB_21      0.0403718000
_diffrn_orient_matrix_UB_22      0.0069311000
_diffrn_orient_matrix_UB_23      0.1419573000
_diffrn_orient_matrix_UB_31      -0.1701451000
_diffrn_orient_matrix_UB_32      -0.0017823000
_diffrn_orient_matrix_UB_33      0.0134482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5984
_reflns_number_total             6264
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     971
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0595
_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)+(0.0757P)²+11.5018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 S2-O6 = S2-O7 = S2-O8
 1.44 with sigma of 0.02
 C13-F6 = C13-F5 = C13-F4
 1.33 with sigma of 0.02
 C13-S2
 1.82 with sigma of 0.02
 C13-O7
 2.56 with sigma of 0.04
 C13-O6
 2.58 with sigma of 0.04
 C13-O8
 2.57 with sigma of 0.04
 S1-O5 \\sim S1-O4 \\sim S1-O3 \\sim S1B-O5B \\sim S1B-O4B \\sim S1B-O3
 with sigma of 0.02
 S1B-C12 \\sim S1-C12
 with sigma of 0.02
 C8-C9 \\sim C9B-C8B \\sim C4-C3 \\sim C4B-C3B \\sim C7-C6 \\sim C7B-C6B
 with sigma of 0.02
 C5B-C6B \\sim C4-C10 \\sim C11B-C9B \\sim C10-C9 \\sim C10B-C9B \\sim C11-C9
\\sim C10B-C6B \\sim C11-C6
 \\sim C5B-C4B \\sim C5-C6 \\sim C4-C5 \\sim C11B-C4B
 with sigma of 0.02
 C3-C2 \\sim C3B-C2 \\sim C7-C2 \\sim C7B-C2 \\sim C8-C2 \\sim C8B-C2
 with sigma of 0.02
 F6-F5 \\sim F5-F4 \\sim F4-F6
 with sigma of 0.04
 C13-F6 \\sim C13-F5 \\sim C13-F4
 with sigma of 0.02
 S2-F6 \\sim S2-F5 \\sim S2-F4
 with sigma of 0.04
 S2-O6 \\sim S2-O7 \\sim S2-O8
 with sigma of 0.02
 O6-O7 \\sim O7-O8 \\sim O6-O8
 with sigma of 0.04
 C13-O6 \\sim C13-O7 \\sim C13-O8
 with sigma of 0.04
 F5-C13 \\sim F4-C13 \\sim F4B-C13B \\sim F6B-C13B \\sim F6-C13 \\sim F5B-C13B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim S1B \\sim C12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C2 \\sim C3 \\sim C3B \\sim C4 \\sim C4B \\sim C5 \\sim C5B \\sim C6 \\sim C6B
\\sim C7 \\sim C7B \\sim C8 \\sim C8B \\sim C9 \\sim C9B \\sim C10 \\sim C10B
\\sim C11 \\sim C11B: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
S2 \\sim C13 \\sim F5 \\sim F6 \\sim O6 \\sim O7 \\sim O8 \\sim C13: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S2 \\sim C13 \\sim F5 \\sim F6 \\sim O6 \\sim O7 \\sim O8 \\sim C13 \\sim S2B
\\sim C13B \\sim F6B \\sim O6B \\sim O7B \\sim O8B \\sim C13B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F3) = Uanis(F5B)
Uanis(F2) = Uanis(F6B)
Uanis(F1) = Uanis(F4B)
Uanis(O10) = Uanis(Na11) = Uanis(O12)
4. Rigid body (RIGU) restrains
 S1, S1B, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C3B, C4, C4B, C5, C5B, C6, C6B, C7, C7B, C8, C8B, C9, C9B, C10, C10B,
 C11, C11B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, C13, F5, F6, O6, O7, O8, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, C13, F5, F6, O6, O7, O8, C13, S2B, C13B, F6B, O6B, O7B, O8B, C13B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C13, F5, F6, F4} sigma for 1-2: 0.02, 1-3: 0.02
{C13B, F6B, F5B, F4B} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C12, F1, F2, F3}
6. Others
 Sof(S1B)=Sof(O4B)=Sof(O5B)=1-FVAR(1)
 Sof(S1)=Sof(O4)=Sof(O5)=FVAR(1)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=
 1-FVAR(2)
 Sof(C3)=Sof(H3D)=Sof(H3E)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(2)
 Sof(S2B)=Sof(C13B)=Sof(F6B)=Sof(F5B)=Sof(F4B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-
 FVAR(3)
 Sof(S2)=Sof(C13)=Sof(F5)=Sof(F6)=Sof(F4)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 Fixed Sof: Na11(0.5) O12(0.5)
7.a Ternary CH refined with riding coordinates:
 C4(H4), C4B(H4BA), C6(H6), C6B(H6B), C9(H9), C9B(H9B)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3D,H3E), C3B(H3BA,H3BB), C5(H5A,H5B), C5B(H5BA,H5BB), C7(H7A,H7B),
 C7B(H7BA,H7BB), C8(H8A,H8B), C8B(H8BA,H8BB), C10(H10A,H10B), C10B(H10C,H10D),
 C11(H11A,H11B), C11B(H11C,H11D), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B)
7.c Me refined with riding coordinates:
 N3(H3A,H3B,H3C)
7.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N4(H4A,H4B,H4C)
;
_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
Ru Ru 0.88515(3) 0.45996(2) 0.92268(3) 0.02825(12) Uani 1 1 d . . . . .
O1 O 0.7567(4) 0.40903(10) 0.8352(3) 0.0388(7) Uani 1 1 d . . . . .
O2 O 0.5565(4) 0.43976(12) 0.7243(4) 0.0499(9) Uani 1 1 d . . . . .
N1 N 0.8448(5) 0.49476(14) 0.7538(4) 0.0462(10) Uani 1 1 d . . . . .
H1A H 0.797656 0.477396 0.692224 0.055 Uiso 1 1 calc R U . . .
H1B H 0.934898 0.504061 0.732893 0.055 Uiso 1 1 calc R U . . .
H1C H 0.784327 0.517830 0.763371 0.055 Uiso 1 1 calc R U . . .
N2 N 0.6811(5) 0.48441(14) 0.9704(5) 0.0523(11) Uani 1 1 d . . . . .
H2A H 0.652880 0.508181 0.923467 0.063 Uiso 1 1 calc R U . . .
H2B H 0.694798 0.491652 1.052804 0.063 Uiso 1 1 calc R U . . .
H2C H 0.607064 0.464012 0.955714 0.063 Uiso 1 1 calc R U . . .
N3 N 0.9024(8) 0.41752(14) 1.0754(4) 0.0661(16) Uani 1 1 d . . . . .
H3A H 0.847373 0.393302 1.053028 0.079 Uiso 1 1 calc R U . . .
H3B H 1.001717 0.410309 1.099244 0.079 Uiso 1 1 calc R U . . .
H3C H 0.865624 0.430555 1.140197 0.079 Uiso 1 1 calc R U . . .
N4 N 1.0633(5) 0.42670(15) 0.8559(5) 0.0533(12) Uani 1 1 d . . . . .
H4A H 1.023806 0.406659 0.798838 0.064 Uiso 1 1 calc R U . . .
H4B H 1.122015 0.413380 0.920720 0.064 Uiso 1 1 calc R U . . .
H4C H 1.121238 0.445672 0.819227 0.064 Uiso 1 1 calc R U . . .
N5 N 1.000000 0.500000 1.000000 0.0306(10) Uani 1 2 d S . P . .
C1 C 0.6274(5) 0.40753(15) 0.7675(5) 0.0383(10) Uani 1 1 d . . . . .
C2 C 0.5662(5) 0.36242(15) 0.7365(4) 0.0385(9) Uani 1 1 d D U . . .
C3 C 0.6183(10) 0.3492(3) 0.6153(7) 0.0559(19) Uani 0.754(7) 1 d D U P A 1
H3D H 0.730907 0.349355 0.625219 0.067 Uiso 0.754(7) 1 calc R U P A 1
H3E H 0.579889 0.370020 0.548786 0.067 Uiso 0.754(7) 1 calc R U P A 1
C3B C 0.447(3) 0.3633(7) 0.6152(18) 0.056(5) Uani 0.246(7) 1 d D U P A 2
H3BA H 0.366146 0.384608 0.624944 0.067 Uiso 0.246(7) 1 calc R U P A 2
H3BB H 0.496760 0.372242 0.543343 0.067 Uiso 0.246(7) 1 calc R U P A 2
C4 C 0.5590(11) 0.3040(3) 0.5777(9) 0.072(2) Uani 0.754(7) 1 d D U P A 1
H4 H 0.593044 0.295618 0.496964 0.087 Uiso 0.754(7) 1 calc R U P A 1
C4B C 0.375(3) 0.3187(7) 0.590(3) 0.057(5) Uani 0.246(7) 1 d D U P A 2
H4BA H 0.290668 0.319483 0.518631 0.068 Uiso 0.246(7) 1 calc R U P A 2
C5 C 0.3881(12) 0.3029(4) 0.5637(9) 0.069(2) Uani 0.754(7) 1 d D U P A 1
H5A H 0.351324 0.273619 0.538715 0.083 Uiso 0.754(7) 1 calc R U P A 1
H5B H 0.344989 0.323290 0.497467 0.083 Uiso 0.754(7) 1 calc R U P A 1
C5B C 0.321(4) 0.3024(12) 0.707(2) 0.063(5) Uani 0.246(7) 1 d D U P A 2
H5BA H 0.280165 0.272819 0.692183 0.076 Uiso 0.246(7) 1 calc R U P A 2
H5BB H 0.236026 0.320887 0.726277 0.076 Uiso 0.246(7) 1 calc R U P A 2
C6 C 0.3360(11) 0.3151(3) 0.6856(8) 0.053(2) Uani 0.754(7) 1 d D U P A 1
H6 H 0.222326 0.314271 0.675488 0.063 Uiso 0.754(7) 1 calc R U P A 1
C6B C 0.444(3) 0.3017(7) 0.820(2) 0.062(4) Uani 0.246(7) 1 d D U P A 2
H6B H 0.402872 0.289403 0.893396 0.074 Uiso 0.246(7) 1 calc R U P A 2
C7 C 0.3912(7) 0.3606(2) 0.7227(7) 0.0466(15) Uani 0.754(7) 1 d D U P A 1
H7A H 0.357337 0.368662 0.802784 0.056 Uiso 0.754(7) 1 calc R U P A 1
H7B H 0.346764 0.381363 0.658098 0.056 Uiso 0.754(7) 1 calc R U P A 1
C7B C 0.491(3) 0.3488(7) 0.8455(17) 0.055(4) Uani 0.246(7) 1 d D U P A 2
H7BA H 0.401240 0.366968 0.852218 0.066 Uiso 0.246(7) 1 calc R U P A 2
H7BB H 0.563122 0.351119 0.924297 0.066 Uiso 0.246(7) 1 calc R U P A 2
C8 C 0.6274(8) 0.3297(2) 0.8418(7) 0.0462(15) Uani 0.754(7) 1 d D U P A 1
H8A H 0.740089 0.330254 0.855937 0.055 Uiso 0.754(7) 1 calc R U P A 1
H8B H 0.591053 0.338008 0.920759 0.055 Uiso 0.754(7) 1 calc R U P A 1
C8B C 0.693(2) 0.3323(6) 0.706(3) 0.061(4) Uani 0.246(7) 1 d D U P A 2
H8BA H 0.740678 0.344752 0.636481 0.074 Uiso 0.246(7) 1 calc R U P A 2
H8BB H 0.773097 0.329962 0.779692 0.074 Uiso 0.246(7) 1 calc R U P A 2
C9 C 0.5716(12) 0.2842(3) 0.8039(12) 0.062(2) Uani 0.754(7) 1 d D U P A 1
H9 H 0.613687 0.263101 0.869812 0.075 Uiso 0.754(7) 1 calc R U P A 1
C9B C 0.632(4) 0.2871(8) 0.668(3) 0.069(5) Uani 0.246(7) 1 d D U P A 2
H9B H 0.714290 0.267346 0.648533 0.083 Uiso 0.246(7) 1 calc R U P A 2
C10 C 0.6255(15) 0.2727(3) 0.6802(11) 0.077(3) Uani 0.754(7) 1 d D U P A 1
H10A H 0.738020 0.273888 0.690285 0.093 Uiso 0.754(7) 1 calc R U P A 1
H10B H 0.593364 0.242997 0.655914 0.093 Uiso 0.754(7) 1 calc R U P A 1
C10B C 0.571(5) 0.2738(12) 0.787(4) 0.072(6) Uani 0.246(7) 1 d D U P A 2
H10C H 0.534628 0.243710 0.776982 0.087 Uiso 0.246(7) 1 calc R U P A 2
H10D H 0.656122 0.274428 0.857104 0.087 Uiso 0.246(7) 1 calc R U P A 2
C11 C 0.4007(9) 0.2831(3) 0.7866(8) 0.0539(18) Uani 0.754(7) 1 d D U P A 1
H11A H 0.364571 0.290582 0.866320 0.065 Uiso 0.754(7) 1 calc R U P A 1
H11B H 0.364546 0.253722 0.762479 0.065 Uiso 0.754(7) 1 calc R U P A 1
C11B C 0.494(3) 0.2862(9) 0.569(3) 0.072(5) Uani 0.246(7) 1 d D U P A 2
H11C H 0.526815 0.291786 0.486353 0.086 Uiso 0.246(7) 1 calc R U P A 2
H11D H 0.448557 0.257005 0.565694 0.086 Uiso 0.246(7) 1 calc R U P A 2
S1 S 0.9156(4) 0.43582(13) 0.4599(3) 0.0416(10) Uani 0.564(16) 1 d D U P B 1
S1B S 0.989(2) 0.43194(18) 0.4592(5) 0.096(4) Uani 0.436(16) 1 d D U P B 2
C12 C 0.9684(7) 0.3775(2) 0.4365(6) 0.0668(16) Uani 1 1 d D U . . .
F1 F 0.8477(5) 0.35919(15) 0.3799(5) 0.0892(13) Uani 1 1 d D . . . .
F2 F 1.0785(6) 0.3714(2) 0.3706(6) 0.122(2) Uani 1 1 d D . . . .
F3 F 1.0055(6) 0.35766(18) 0.5433(5) 0.1086(17) Uani 1 1 d D . . . .
O3 O 0.9078(6) 0.45104(14) 0.3370(4) 0.0643(11) Uani 1 1 d D . . . .
O4 O 1.0443(12) 0.4517(4) 0.5434(10) 0.073(3) Uani 0.564(16) 1 d D . P B 1
O4B O 1.148(3) 0.4414(6) 0.4963(18) 0.142(12) Uani 0.436(16) 1 d D . P B 2
O5 O 0.7776(9) 0.4354(3) 0.5124(8) 0.054(2) Uani 0.564(16) 1 d D . P B 1
O5B O 0.902(4) 0.4369(5) 0.5596(14) 0.147(15) Uani 0.436(16) 1 d D . P B 2
S2 S 0.4169(4) 0.41135(8) 0.1568(4) 0.0795(10) Uani 0.733(5) 1 d D U P B 1
C13 C 0.4260(8) 0.3550(2) 0.2012(6) 0.0526(18) Uani 0.733(5) 1 d D U P B 1
F5 F 0.3971(8) 0.33063(17) 0.1031(6) 0.0878(19) Uani 0.733(5) 1 d D U P B 1
F6 F 0.5455(10) 0.3418(4) 0.2656(12) 0.177(5) Uani 0.733(5) 1 d D U P B 1
F4 F 0.3155(9) 0.3424(2) 0.2631(7) 0.104(2) Uani 0.733(5) 1 d D . P B 1
O6 O 0.4577(14) 0.4336(4) 0.2723(12) 0.160(5) Uani 0.733(5) 1 d D U P B 1
O7 O 0.5361(13) 0.4145(3) 0.0843(13) 0.124(4) Uani 0.733(5) 1 d D U P B 1
O8 O 0.2680(15) 0.4193(6) 0.1094(14) 0.136(6) Uani 0.733(5) 1 d D U P B 1
S2B S 0.3804(6) 0.3972(2) 0.1003(5) 0.0400(13) Uani 0.267(5) 1 d . U P B 2
C13B C 0.491(2) 0.3735(6) 0.227(2) 0.084(6) Uani 0.267(5) 1 d D U P B 2
F6B F 0.592(2) 0.3502(8) 0.186(2) 0.122(2) Uani 0.267(5) 1 d D U P B 2
F5B F 0.560(2) 0.4032(5) 0.3008(18) 0.1086(17) Uani 0.267(5) 1 d D . P B 2
F4B F 0.428(2) 0.3525(5) 0.3057(18) 0.0892(13) Uani 0.267(5) 1 d D . P B 2
O6B O 0.265(3) 0.4209(10) 0.149(2) 0.058(5) Uani 0.267(5) 1 d . U P B 2
O7B O 0.447(3) 0.4165(7) 0.0186(18) 0.066(5) Uani 0.267(5) 1 d . U P B 2
O8B O 0.292(3) 0.3692(8) 0.012(2) 0.100(7) Uani 0.267(5) 1 d . U P B 2
O9 O -0.0148(7) 0.33057(18) 0.0114(6) 0.0886(16) Uani 1 1 d . . . . .
C14 C 0.0490(9) 0.3101(3) -0.0832(9) 0.089(2) Uani 1 1 d . . . . .
H14A H 0.158886 0.316823 -0.076226 0.107 Uiso 1 1 calc R U . . .
H14B H -0.001688 0.319671 -0.166211 0.107 Uiso 1 1 calc R U . . .
C15 C 0.0254(13) 0.2610(3) -0.0669(10) 0.099(3) Uani 1 1 d . . . . .
H15A H -0.061870 0.250271 -0.126347 0.119 Uiso 1 1 calc R U . . .
H15B H 0.117798 0.244573 -0.078619 0.119 Uiso 1 1 calc R U . . .
C16 C -0.0035(17) 0.2583(4) 0.0553(14) 0.137(5) Uani 1 1 d . . . . .
H16A H 0.090462 0.249297 0.109844 0.164 Uiso 1 1 calc R U . . .
H16B H -0.082104 0.236083 0.060728 0.164 Uiso 1 1 calc R U . . .
C17 C -0.0555(11) 0.2994(2) 0.1002(8) 0.084(2) Uani 1 1 d . . . . .
H17A H -0.166867 0.299089 0.100794 0.100 Uiso 1 1 calc R U . . .
H17B H -0.003671 0.305797 0.185516 0.100 Uiso 1 1 calc R U . . .
O10 O 0.7019(7) 0.51841(19) 1.2193(5) 0.0843(11) Uani 1 1 d . . . . .
Na11 Na 0.5106(9) 0.4586(2) 0.4914(5) 0.0843(11) Uani 0.5 1 d . . P B 1
O12 O 0.3583(14) 0.4716(4) 0.5043(9) 0.0843(11) Uani 0.5 1 d . . 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
Ru O1 2.093(3) . ?
Ru N1 2.108(4) . ?
Ru N2 2.098(4) . ?
Ru N3 2.102(4) . ?
Ru N4 2.104(4) . ?
Ru N5 1.7424(3) . ?
O1 C1 1.270(6) . ?
O2 C1 1.237(6) . ?
O2 Na11 2.561(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C1 C2 1.521(6) . ?
C2 C3 1.510(7) . ?
C2 C3B 1.563(14) . ?
C2 C7 1.541(7) . ?
C2 C7B 1.498(14) . ?
C2 C8 1.564(7) . ?
C2 C8B 1.540(14) . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C3 C4 1.532(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.530(16) . ?
C4 H4 1.0000 . ?
C4 C5 1.504(11) . ?
C4 C10 1.526(11) . ?
C4B H4BA 1.0000 . ?
C4B C5B 1.510(15) . ?
C4B C11B 1.504(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(10) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.511(15) . ?
C6 H6 1.0000 . ?
C6 C7 1.530(9) . ?
C6 C11 1.525(9) . ?
C6B H6B 1.0000 . ?
C6B C7B 1.534(16) . ?
C6B C10B 1.510(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(10) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.536(16) . ?
C9 H9 1.0000 . ?
C9 C10 1.528(11) . ?
C9 C11 1.503(11) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.517(15) . ?
C9B C11B 1.512(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
S1 C12 1.898(8) . ?
S1 O3 1.403(5) . ?
S1 O4 1.437(8) . ?
S1 O5 1.423(8) . ?
S1B C12 1.715(9) . ?
S1B O3 1.530(10) . ?
S1B O4B 1.439(14) . ?
S1B O5B 1.429(13) . ?
C12 F1 1.286(7) . ?
C12 F2 1.305(7) . ?
C12 F3 1.308(7) . ?
O5 Na11 2.457(11) . ?
S2 C13 1.812(7) . ?
S2 O6 1.427(9) . ?
S2 O7 1.410(7) . ?
S2 O8 1.370(11) . ?
C13 F5 1.298(8) . ?
C13 F6 1.252(8) . ?
C13 F4 1.324(8) . ?
O6 Na11 2.474(12) . ?
S2B C13B 1.73(2) . ?
S2B O6B 1.42(2) . ?
S2B O7B 1.283(19) . ?
S2B O8B 1.44(2) . ?
C13B F6B 1.285(14) . ?
C13B F5B 1.308(15) . ?
C13B F4B 1.262(14) . ?
O9 C14 1.395(10) . ?
O9 C17 1.446(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.550(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.386(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.463(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
Na11 Na11 2.585(13) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru N1 88.99(14) . . ?
O1 Ru N2 87.19(16) . . ?
O1 Ru N3 81.64(16) . . ?
O1 Ru N4 82.05(15) . . ?
N2 Ru N1 89.1(2) . . ?
N2 Ru N3 90.0(2) . . ?
N2 Ru N4 169.20(18) . . ?
N3 Ru N1 170.62(17) . . ?
N3 Ru N4 89.4(2) . . ?
N4 Ru N1 89.7(2) . . ?
N5 Ru O1 176.44(9) . . ?
N5 Ru N1 93.70(11) . . ?
N5 Ru N2 95.17(13) . . ?
N5 Ru N3 95.68(14) . . ?
N5 Ru N4 95.62(12) . . ?
C1 O1 Ru 132.5(3) . . ?
C1 O2 Na11 123.8(4) . . ?
Ru N1 H1A 109.5 . . ?
Ru N1 H1B 109.5 . . ?
Ru N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Ru N2 H2A 109.5 . . ?
Ru N2 H2B 109.5 . . ?
Ru N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Ru N3 H3A 109.5 . . ?
Ru N3 H3B 109.5 . . ?
Ru N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Ru N4 H4A 109.5 . . ?
Ru N4 H4B 109.5 . . ?
Ru N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Ru N5 Ru 180.0 3_767 . ?
O1 C1 C2 115.1(4) . . ?
O2 C1 O1 123.8(4) . . ?
O2 C1 C2 121.0(4) . . ?
C1 C2 C3B 110.2(8) . . ?
C1 C2 C7 112.2(4) . . ?
C1 C2 C8 111.2(4) . . ?
C1 C2 C8B 110.9(9) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 C7 109.8(5) . . ?
C3 C2 C8 109.8(5) . . ?
C7 C2 C8 106.6(5) . . ?
C7B C2 C1 105.8(8) . . ?
C7B C2 C3B 109.9(14) . . ?
C7B C2 C8B 115.0(15) . . ?
C8B C2 C3B 105.1(15) . . ?
C2 C3 H3D 109.7 . . ?
C2 C3 H3E 109.7 . . ?
C2 C3 C4 110.0(6) . . ?
H3D C3 H3E 108.2 . . ?
C4 C3 H3D 109.7 . . ?
C4 C3 H3E 109.7 . . ?
C2 C3B H3BA 109.6 . . ?
C2 C3B H3BB 109.6 . . ?
H3BA C3B H3BB 108.2 . . ?
C4B C3B C2 110.1(16) . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
C3 C4 H4 109.5 . . ?
C5 C4 C3 110.6(8) . . ?
C5 C4 H4 109.5 . . ?
C5 C4 C10 109.7(9) . . ?
C10 C4 C3 108.0(8) . . ?
C10 C4 H4 109.5 . . ?
C3B C4B H4BA 111.1 . . ?
C5B C4B C3B 109(2) . . ?
C5B C4B H4BA 111.1 . . ?
C11B C4B C3B 111(2) . . ?
C11B C4B H4BA 111.1 . . ?
C11B C4B C5B 103(3) . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C4 C5 C6 109.8(7) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4B C5B H5BA 108.9 . . ?
C4B C5B H5BB 108.9 . . ?
C4B C5B C6B 113(2) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
C5 C6 H6 109.4 . . ?
C5 C6 C7 109.5(7) . . ?
C5 C6 C11 109.4(9) . . ?
C7 C6 H6 109.4 . . ?
C11 C6 H6 109.4 . . ?
C11 C6 C7 109.8(7) . . ?
C5B C6B H6B 109.9 . . ?
C5B C6B C7B 106(2) . . ?
C7B C6B H6B 109.9 . . ?
C10B C6B C5B 107(3) . . ?
C10B C6B H6B 109.9 . . ?
C10B C6B C7B 113(3) . . ?
C2 C7 H7A 109.7 . . ?
C2 C7 H7B 109.7 . . ?
C6 C7 C2 109.9(6) . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C2 C7B C6B 105.5(15) . . ?
C2 C7B H7BA 110.6 . . ?
C2 C7B H7BB 110.6 . . ?
C6B C7B H7BA 110.6 . . ?
C6B C7B H7BB 110.6 . . ?
H7BA C7B H7BB 108.8 . . ?
C2 C8 H8A 109.7 . . ?
C2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C2 109.8(6) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C2 C8B H8BA 109.3 . . ?
C2 C8B H8BB 109.3 . . ?
H8BA C8B H8BB 108.0 . . ?
C9B C8B C2 112(2) . . ?
C9B C8B H8BA 109.3 . . ?
C9B C8B H8BB 109.3 . . ?
C8 C9 H9 109.9 . . ?
C10 C9 C8 108.6(8) . . ?
C10 C9 H9 109.9 . . ?
C11 C9 C8 109.6(7) . . ?
C11 C9 H9 109.9 . . ?
C11 C9 C10 109.0(10) . . ?
C8B C9B H9B 112.0 . . ?
C10B C9B C8B 101(3) . . ?
C10B C9B H9B 112.0 . . ?
C11B C9B C8B 115(3) . . ?
C11B C9B H9B 112.0 . . ?
C11B C9B C10B 104(3) . . ?
C4 C10 C9 110.5(9) . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C6B C10B C9B 114(3) . . ?
C6B C10B H10C 108.6 . . ?
C6B C10B H10D 108.6 . . ?
C9B C10B H10C 108.6 . . ?
C9B C10B H10D 108.6 . . ?
H10C C10B H10D 107.6 . . ?
C6 C11 H11A 109.7 . . ?
C6 C11 H11B 109.7 . . ?
C9 C11 C6 110.1(7) . . ?
C9 C11 H11A 109.7 . . ?
C9 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C4B C11B C9B 113(3) . . ?
C4B C11B H11C 109.0 . . ?
C4B C11B H11D 109.0 . . ?
C9B C11B H11C 109.0 . . ?
C9B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
O3 S1 C12 100.0(3) . . ?
O3 S1 O4 113.9(6) . . ?
O3 S1 O5 117.1(5) . . ?
O4 S1 C12 102.8(5) . . ?
O5 S1 C12 106.8(5) . . ?
O5 S1 O4 113.8(6) . . ?
O3 S1B C12 103.4(6) . . ?
O4B S1B C12 108.7(10) . . ?
O4B S1B O3 118.8(8) . . ?
O5B S1B C12 99.1(8) . . ?
O5B S1B O3 112.1(11) . . ?
O5B S1B O4B 112.5(15) . . ?
F1 C12 S1 106.2(5) . . ?
F1 C12 S1B 124.6(8) . . ?
F1 C12 F2 108.4(6) . . ?
F1 C12 F3 107.4(6) . . ?
F2 C12 S1 115.4(5) . . ?
F2 C12 S1B 98.4(7) . . ?
F2 C12 F3 107.6(6) . . ?
F3 C12 S1 111.5(5) . . ?
F3 C12 S1B 109.2(6) . . ?
S1 O5 Na11 146.6(6) . . ?
O6 S2 C13 103.8(6) . . ?
O7 S2 C13 101.9(5) . . ?
O7 S2 O6 109.8(8) . . ?
O8 S2 C13 106.1(8) . . ?
O8 S2 O6 110.4(9) . . ?
O8 S2 O7 122.8(10) . . ?
F5 C13 S2 110.5(5) . . ?
F5 C13 F4 99.7(6) . . ?
F6 C13 S2 117.8(7) . . ?
F6 C13 F5 108.3(8) . . ?
F6 C13 F4 104.6(8) . . ?
F4 C13 S2 114.2(5) . . ?
S2 O6 Na11 168.4(9) . . ?
O6B S2B C13B 106.3(12) . . ?
O6B S2B O8B 101.9(16) . . ?
O7B S2B C13B 118.5(13) . . ?
O7B S2B O6B 116.4(16) . . ?
O7B S2B O8B 95.1(14) . . ?
O8B S2B C13B 117.6(15) . . ?
F6B C13B S2B 107.9(17) . . ?
F6B C13B F5B 108.8(16) . . ?
F5B C13B S2B 110.0(15) . . ?
F4B C13B S2B 119.7(17) . . ?
F4B C13B F6B 110.2(16) . . ?
F4B C13B F5B 99.7(15) . . ?
C14 O9 C17 110.5(6) . . ?
O9 C14 H14A 110.4 . . ?
O9 C14 H14B 110.4 . . ?
O9 C14 C15 106.8(8) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 C14 102.4(9) . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.1(9) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
O9 C17 C16 103.9(8) . . ?
O9 C17 H17A 111.0 . . ?
O9 C17 H17B 111.0 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
O2 Na11 Na11 99.2(3) . 3_666 ?
O5 Na11 O2 80.1(3) . . ?
O5 Na11 O6 92.5(4) . . ?
O5 Na11 Na11 111.4(5) . 3_666 ?
O6 Na11 O2 148.4(4) . . ?
O6 Na11 Na11 112.1(5) . 3_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O5B 0.91 2.21 2.865(13) 128.3 .
N2 H2B O10 0.91 1.98 2.873(7) 168.1 .
N2 H2C O7 0.91 2.22 2.889(9) 129.4 1_556
N3 H3A O9 0.91 2.38 2.907(7) 117.1 1_656
C7B H7BA O8B 0.99 2.10 2.78(3) 123.7 1_556
C14 H14A O8B 0.99 2.15 2.90(2) 131.7 .

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
Ru O1 C1 O2 10.5(8) . . . . ?
Ru O1 C1 C2 -172.3(3) . . . . ?
O1 C1 C2 C3 -91.3(6) . . . . ?
O1 C1 C2 C3B -157.3(12) . . . . ?
O1 C1 C2 C7 148.0(5) . . . . ?
O1 C1 C2 C7B 84.0(12) . . . . ?
O1 C1 C2 C8 28.8(6) . . . . ?
O1 C1 C2 C8B -41.3(14) . . . . ?
O2 C1 C2 C3 86.0(6) . . . . ?
O2 C1 C2 C3B 20.0(13) . . . . ?
O2 C1 C2 C7 -34.7(7) . . . . ?
O2 C1 C2 C7B -98.8(12) . . . . ?
O2 C1 C2 C8 -154.0(5) . . . . ?
O2 C1 C2 C8B 135.9(13) . . . . ?
C1 C2 C3 C4 -179.4(6) . . . . ?
C1 C2 C3B C4B -175.2(16) . . . . ?
C1 C2 C7 C6 177.4(5) . . . . ?
C1 C2 C7B C6B -174.6(14) . . . . ?
C1 C2 C8 C9 -176.5(6) . . . . ?
C1 C2 C8B C9B -177.4(19) . . . . ?
C2 C3 C4 C5 58.6(10) . . . . ?
C2 C3 C4 C10 -61.4(10) . . . . ?
C2 C3B C4B C5B 51(3) . . . . ?
C2 C3B C4B C11B -62(3) . . . . ?
C2 C8 C9 C10 57.8(10) . . . . ?
C2 C8 C9 C11 -61.2(10) . . . . ?
C2 C8B C9B C10B -61(3) . . . . ?
C2 C8B C9B C11B 51(4) . . . . ?
C3 C2 C7 C6 58.1(7) . . . . ?
C3 C2 C8 C9 -58.0(7) . . . . ?
C3 C4 C5 C6 -59.8(11) . . . . ?
C3 C4 C10 C9 62.3(11) . . . . ?
C3B C2 C7B C6B 66(2) . . . . ?
C3B C2 C8B C9B -58(2) . . . . ?
C3B C4B C5B C6B -55(4) . . . . ?
C3B C4B C11B C9B 50(3) . . . . ?
C4 C5 C6 C7 60.2(11) . . . . ?
C4 C5 C6 C11 -60.3(11) . . . . ?
C4B C5B C6B C7B 64(3) . . . . ?
C4B C5B C6B C10B -58(4) . . . . ?
C5 C4 C10 C9 -58.2(12) . . . . ?
C5 C6 C7 C2 -59.3(9) . . . . ?
C5 C6 C11 C9 60.7(10) . . . . ?
C5B C4B C11B C9B -67(3) . . . . ?
C5B C6B C7B C2 -67(3) . . . . ?
C5B C6B C10B C9B 55(4) . . . . ?
C7 C2 C3 C4 -57.2(8) . . . . ?
C7 C2 C8 C9 60.9(7) . . . . ?
C7 C6 C11 C9 -59.5(10) . . . . ?
C7B C2 C3B C4B -59(2) . . . . ?
C7B C2 C8B C9B 63(3) . . . . ?
C7B C6B C10B C9B -62(4) . . . . ?
C8 C2 C3 C4 59.6(8) . . . . ?
C8 C2 C7 C6 -60.7(7) . . . . ?
C8 C9 C10 C4 -61.2(12) . . . . ?
C8 C9 C11 C6 59.5(11) . . . . ?
C8B C2 C3B C4B 65(2) . . . . ?
C8B C2 C7B C6B -52(2) . . . . ?
C8B C9B C10B C6B 63(4) . . . . ?
C8B C9B C11B C4B -45(4) . . . . ?
C10 C4 C5 C6 59.1(12) . . . . ?
C10 C9 C11 C6 -59.2(10) . . . . ?
C10B C6B C7B C2 50(3) . . . . ?
C10B C9B C11B C4B 64(3) . . . . ?
C11 C6 C7 C2 60.9(9) . . . . ?
C11 C9 C10 C4 58.2(11) . . . . ?
C11B C4B C5B C6B 63(3) . . . . ?
C11B C9B C10B C6B -57(4) . . . . ?
C12 S1 O5 Na11 -122.2(9) . . . . ?
O3 S1 C12 F1 -73.2(5) . . . . ?
O3 S1 C12 F2 47.0(6) . . . . ?
O3 S1 C12 F3 170.1(5) . . . . ?
O3 S1 O5 Na11 -11.3(12) . . . . ?
O3 S1B C12 F1 -38.5(12) . . . . ?
O3 S1B C12 F2 80.8(10) . . . . ?
O3 S1B C12 F3 -167.2(8) . . . . ?
O4 S1 C12 F1 169.3(6) . . . . ?
O4 S1 C12 F2 -70.5(8) . . . . ?
O4 S1 C12 F3 52.6(7) . . . . ?
O4 S1 O5 Na11 125.1(10) . . . . ?
O4B S1B C12 F1 -165.6(11) . . . . ?
O4B S1B C12 F2 -46.3(10) . . . . ?
O4B S1B C12 F3 65.8(10) . . . . ?
O5 S1 C12 F1 49.2(6) . . . . ?
O5 S1 C12 F2 169.4(7) . . . . ?
O5 S1 C12 F3 -67.5(7) . . . . ?
O5B S1B C12 F1 76.9(12) . . . . ?
O5B S1B C12 F2 -163.8(11) . . . . ?
O5B S1B C12 F3 -51.7(12) . . . . ?
C13 S2 O6 Na11 -24(4) . . . . ?
O6 S2 C13 F5 -177.4(7) . . . . ?
O6 S2 C13 F6 -52.2(10) . . . . ?
O6 S2 C13 F4 71.2(8) . . . . ?
O7 S2 C13 F5 -63.3(8) . . . . ?
O7 S2 C13 F6 61.8(11) . . . . ?
O7 S2 C13 F4 -174.8(8) . . . . ?
O7 S2 O6 Na11 -132(4) . . . . ?
O8 S2 C13 F5 66.2(9) . . . . ?
O8 S2 C13 F6 -168.6(11) . . . . ?
O8 S2 C13 F4 -45.2(10) . . . . ?
O8 S2 O6 Na11 90(4) . . . . ?
O6B S2B C13B F6B 177.2(19) . . . . ?
O6B S2B C13B F5B -64(2) . . . . ?
O6B S2B C13B F4B 50(2) . . . . ?
O7B S2B C13B F6B -49(2) . . . . ?
O7B S2B C13B F5B 69.0(18) . . . . ?
O7B S2B C13B F4B -176.5(17) . . . . ?
O8B S2B C13B F6B 64.0(19) . . . . ?
O8B S2B C13B F5B -177.5(15) . . . . ?
O8B S2B C13B F4B -63(2) . . . . ?
O9 C14 C15 C16 -18.5(11) . . . . ?
C14 O9 C17 C16 3.0(11) . . . . ?
C14 C15 C16 C17 21.2(14) . . . . ?
C15 C16 C17 O9 -16.2(15) . . . . ?
C17 O9 C14 C15 9.4(10) . . . . ?
Na11 O2 C1 O1 111.3(5) . . . . ?
Na11 O2 C1 C2 -65.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2352959'
loop_
_audit_author_name
_audit_author_address
'Samantha MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H54 N9 O4 Os2, 2(C4 H8 O), 4(O), 4[CF3SO3]'
_chemical_formula_sum            'C34 H70 F12 N9 Na O21 Os2 S4'
_chemical_formula_weight         1700.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H37F6N5O10OsS2
_chemical_oxdiff_usercomment     'Evaporated THF'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.91090(10)
_cell_length_b                   31.1434(2)
_cell_length_c                   10.81940(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.3470(10)
_cell_angle_gamma                90
_cell_volume                     2970.75(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29182
_cell_measurement_temperature    103.4(6)
_cell_measurement_theta_max      77.7110
_cell_measurement_theta_min      2.8350
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    10.370
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -13 -2 0.0210
4 13 2 0.0210
0 5 7 0.0407
0 -5 -7 0.0407
-4 15 0 0.0350
4 -15 0 0.0230
-1 -19 -2 0.0141

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8780 -13.0983 -1.8234 -0.9683 0.2321 -0.0919
3.8780 13.0983 1.8234 0.9683 -0.2321 0.0919
-0.0467 4.9569 6.7439 0.4103 -0.0984 0.9066
0.0467 -4.9569 -6.7439 -0.4103 0.0984 -0.9066
-3.6925 15.2393 -0.4443 0.2329 0.9716 0.0408
3.8573 -15.0253 -0.2660 -0.2307 -0.9624 -0.1430
-1.4465 -18.8262 -1.5812 -0.9502 -0.2818 -0.1328

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.977
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103.4(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -70.00   0.50    1.21    --  -48.30-130.00  -0.00   90
  2  ω    -92.00 -65.00   0.50    1.21    --  -48.30-139.00-174.00   54
  3  ω    -71.00 -26.00   0.50    1.21    --  -48.30 139.00-114.00   90
  4  ω     51.00 101.00   0.50    1.21    --   48.30-139.00-174.00  100
  5  ω     43.00  68.00   0.50    1.21    --   48.30-130.00  -0.00   50
  6  ω   -138.00-113.00   0.50    4.83    --  -86.25-130.00  -0.00   50
  7  ω    136.00 169.00   0.50    4.83    --  107.75 139.00-114.00   66
  8  ω    151.00 176.00   0.50    4.83    --  107.75 130.00  71.00   50
  9  ω     95.00 121.00   0.50    4.83    --  107.75-139.00-174.00   52
 10  ω     89.00 115.00   0.50    4.83    --  107.75-130.00  -0.00   52
 11  ω    -26.00  26.00   0.50    1.21    --  -48.30  19.00 -90.00  104
 12  ω    -26.00  24.00   0.50    1.21    --  -48.30  19.00-180.00  100
 13  ω    -23.00  26.00   0.50    1.21    --  -48.30  19.00-150.00   98
 14  ω    -48.00 -16.00   0.50    4.83    --  -86.25  45.00-120.00   64
 15  ω     77.00 102.00   0.50    4.83    --  107.75 -94.00  60.00   50
 16  ω     44.00  69.00   0.50    4.83    --  107.75 -61.00-180.00   50
 17  ω     37.00  71.00   0.50    4.83    --  107.75 -61.00 150.00   68
 18  ω     99.00 124.00   0.50    4.83    --  107.75 125.00 -60.00   50
 19  ω     52.00 105.00   0.50    4.83    --  107.75 -94.00   0.00  106
 20  ω     38.00  64.00   0.50    4.83    --  107.75 -94.00  60.00   52
 21  ω     38.00  92.00   0.50    4.83    --  107.75 -77.00  30.00  108
 22  ω     42.00  75.00   0.50    4.83    --  107.75-125.00  30.00   66
 23  ω     80.00 109.00   0.50    4.83    --  107.75-125.00  30.00   58
 24  ω     97.00 178.00   0.50    4.83    --  107.75  46.00  12.46  162
 25  ω     40.00  65.00   0.50    4.83    --  107.75 -61.00   0.00   50
 26  ω    126.00 152.00   0.50    4.83    --  107.75 125.00 -90.00   52
 27  ω    123.00 178.00   0.50    4.83    --  107.75  77.00 -90.00  110
 28  ω    127.00 168.00   0.50    4.83    --  107.75 125.00-120.00   82
 29  ω     59.00  85.00   0.50    4.83    --  107.75 -88.00 135.16   52
 30  ω    146.00 171.00   0.50    4.83    --  107.75 125.00 -60.00   50
 31  ω     36.00  78.00   0.50    4.83    --  107.75-125.00 -30.00   84
 32  ω     86.00 111.00   0.50    4.83    --  107.75-125.00 -30.00   50
 33  ω    121.00 149.00   0.50    4.83    --  107.75  15.00  60.00   56
 34  ω     36.00  89.00   0.50    4.83    --  107.75-125.00-120.00  106
 35  ω     43.00  69.00   0.50    4.83    --  107.75 -77.00 -60.00   52
 36  ω     73.00 104.00   0.50    4.83    --  107.75 -77.00 -60.00   62
 37  ω     86.00 174.00   0.50    4.83    --  107.75  77.00 150.00  176
 38  ω    143.00 176.00   0.50    4.83    --  107.75  30.00  90.00   66
 39  ω     97.00 127.00   0.50    4.83    --  107.75  61.00  60.00   60
 40  ω    141.00 171.00   0.50    4.83    --  107.75  61.00  60.00   60
 41  ω     55.00  81.00   0.50    4.83    --  107.75 -70.00  87.75   52
 42  ω     36.00  68.00   0.50    4.83    --  107.75 -61.00 -60.00   64
 43  ω     95.00 120.00   0.50    4.83    --  107.75 125.00 -90.00   50
 44  ω     67.00  93.00   0.50    4.83    --  107.75 -82.00-114.93   52
 45  ω    116.00 164.00   0.50    4.83    --  107.75  30.00-180.00   96
 46  ω     95.00 136.00   0.50    4.83    --  107.75 125.00-150.00   82
 47  ω    140.00 174.00   0.50    4.83    --  107.75 125.00-150.00   68
 48  ω     75.00 121.00   0.50    4.83    --  107.75 -87.00-136.07   92
 49  ω     49.00  74.00   0.50    4.83    --  107.75 -77.00   0.00   50
 50  ω    108.00 133.00   0.50    4.83    --  107.75 -88.00 135.16   50
 51  ω     59.00 103.00   0.50    4.83    --  107.75 -94.00-150.00   88
 52  ω     39.00  65.00   0.50    4.83    --  107.75-125.00   0.00   52
 53  ω    106.00 133.00   0.50    4.83    --  107.75  45.00 120.00   54
 54  ω    107.00 133.00   0.50    4.83    --  107.75  30.00 -90.00   52
 55  ω    123.00 149.00   0.50    4.83    --  107.75  15.00-150.00   52
 56  ω    113.00 148.00   0.50    4.83    --  107.75  30.00  60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0989282000
_diffrn_orient_matrix_UB_12      0.0401868000
_diffrn_orient_matrix_UB_13      0.0319794000
_diffrn_orient_matrix_UB_21      -0.1398617000
_diffrn_orient_matrix_UB_22      0.0287995000
_diffrn_orient_matrix_UB_23      -0.0367309000
_diffrn_orient_matrix_UB_31      -0.0343006000
_diffrn_orient_matrix_UB_32      -0.0016833000
_diffrn_orient_matrix_UB_33      0.1354387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5853
_reflns_number_total             6317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.743
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+31.0744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O10 \\sim O8 \\sim O9 \\sim S1 \\sim C13 \\sim F1 \\sim F3 \\sim F2 \\sim S2
\\sim O5 \\sim O7 \\sim O6 \\sim C14 \\sim F6 \\sim F5 \\sim F4: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 O10, O8, O9, S1, C13, F1, F3, F2, S2, O5, O7, O6, C14, F6, F5, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O6, O5, O7, S2, C14, F5, F4, F6} sigma for 1-2: 0.02, 1-3: 0.02
as in
{O8, O10, O9, S1, C13, F3, F1, F2}
5. Others
 Fixed Sof: O12(0.5) Na4(0.5)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C8(H8), C6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C5(H5A,H5B), C4(H4D,H4E), C15(H15A,H15B),
 C18(H18A,H18B), C7(H7A,H7B), C17(H17A,H17B), C16(H16A,H16B), C3(H3D,H3E)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C)
;
_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
Os Os 0.88516(3) 0.45938(2) 0.92076(2) 0.02699(11) Uani 1 1 d . . . . .
O8 O 0.7948(13) 0.4357(3) 0.5170(9) 0.103(3) Uani 1 1 d D U . . .
O10 O 0.9051(9) 0.4504(2) 0.3347(6) 0.0615(17) Uani 1 1 d D U . . .
O9 O 1.0613(15) 0.4475(4) 0.5294(11) 0.143(5) Uani 1 1 d D U . . .
S1 S 0.9300(4) 0.43419(8) 0.4555(2) 0.0628(7) Uani 1 1 d D U . . .
C13 C 0.9638(12) 0.3771(3) 0.4323(10) 0.072(2) Uani 1 1 d D U . . .
F3 F 0.9992(10) 0.3569(3) 0.5403(9) 0.113(3) Uani 1 1 d D U . . .
F1 F 1.0737(10) 0.3710(3) 0.3717(10) 0.125(3) Uani 1 1 d D U . . .
F2 F 0.8448(9) 0.3591(2) 0.3775(8) 0.090(2) Uani 1 1 d D U . . .
O6 O 0.473(2) 0.4343(5) 1.2674(17) 0.248(9) Uani 1 1 d D U . . .
O5 O 0.2637(13) 0.4202(4) 1.1292(15) 0.158(5) Uani 1 1 d D U . . .
O7 O 0.510(2) 0.4148(3) 1.0632(17) 0.224(10) Uani 1 1 d D U . . .
S2 S 0.4058(6) 0.40877(12) 1.1386(5) 0.128(2) Uani 1 1 d D U . . .
C14 C 0.4268(14) 0.3554(3) 1.1998(9) 0.081(3) Uani 1 1 d D U . . .
F5 F 0.3165(17) 0.3437(4) 1.2625(11) 0.174(5) Uani 1 1 d D U . . .
F4 F 0.5424(18) 0.3479(6) 1.2674(19) 0.298(11) Uani 1 1 d D U . . .
F6 F 0.4082(17) 0.3301(3) 1.1079(9) 0.153(5) Uani 1 1 d D U . . .
O1 O 0.7575(6) 0.40827(16) 0.8323(5) 0.0373(11) Uani 1 1 d . . . . .
N5 N 1.000000 0.500000 1.000000 0.0306(16) Uani 1 2 d S . P . .
O2 O 0.5562(7) 0.43986(19) 0.7232(6) 0.0512(14) Uani 1 1 d . . . . .
N1 N 0.8458(9) 0.4945(2) 0.7523(6) 0.0456(16) Uani 1 1 d . . . . .
H1A H 0.806564 0.476713 0.688935 0.055 Uiso 1 1 calc R U . . .
H1B H 0.934823 0.505732 0.735314 0.055 Uiso 1 1 calc R U . . .
H1C H 0.779078 0.516088 0.759924 0.055 Uiso 1 1 calc R U . . .
N2 N 0.6794(8) 0.4833(2) 0.9684(8) 0.0513(18) Uani 1 1 d . . . . .
H2A H 0.653257 0.507746 0.924464 0.062 Uiso 1 1 calc R U . . .
H2B H 0.691209 0.489171 1.051677 0.062 Uiso 1 1 calc R U . . .
H2C H 0.605175 0.463300 0.949718 0.062 Uiso 1 1 calc R U . . .
O11 O 0.9760(13) 0.3288(3) 1.0104(10) 0.097(3) Uani 1 1 d . . . . .
N3 N 0.9049(13) 0.4166(2) 1.0739(6) 0.069(3) Uani 1 1 d . . . . .
H3A H 0.991730 0.401048 1.076468 0.083 Uiso 1 1 calc R U . . .
H3B H 0.823755 0.398588 1.065232 0.083 Uiso 1 1 calc R U . . .
H3C H 0.907855 0.431835 1.146062 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5637(9) 0.3625(2) 0.7348(7) 0.0389(16) Uani 1 1 d . . . . .
C1 C 0.6289(9) 0.4073(2) 0.7660(7) 0.0391(16) Uani 1 1 d . . . . .
N4 N 1.0644(8) 0.4265(3) 0.8517(9) 0.062(2) Uani 1 1 d . . . . .
H4A H 1.025336 0.408674 0.788604 0.075 Uiso 1 1 calc R U . . .
H4B H 1.117699 0.410930 0.914354 0.075 Uiso 1 1 calc R U . . .
H4C H 1.127087 0.445956 0.822520 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3314(14) 0.3140(4) 0.6843(11) 0.073(3) Uani 1 1 d . . . . .
H10 H 0.218169 0.312625 0.674516 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4017(17) 0.2851(5) 0.7841(14) 0.089(4) Uani 1 1 d . . . . .
H11A H 0.371458 0.294778 0.864090 0.107 Uiso 1 1 calc R U . . .
H11B H 0.359991 0.255939 0.766924 0.107 Uiso 1 1 calc R U . . .
C8 C 0.553(3) 0.3020(6) 0.5760(14) 0.112(6) Uani 1 1 d . . . . .
H8 H 0.583920 0.293144 0.494468 0.134 Uiso 1 1 calc R U . . .
C6 C 0.5645(16) 0.2825(4) 0.7993(13) 0.080(4) Uani 1 1 d . . . . .
H6 H 0.603931 0.260779 0.863954 0.096 Uiso 1 1 calc R U . . .
C9 C 0.3874(18) 0.3058(6) 0.5661(13) 0.103(6) Uani 1 1 d . . . . .
H9A H 0.353331 0.329400 0.507474 0.123 Uiso 1 1 calc R U . . .
H9B H 0.340905 0.278902 0.529797 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3916(14) 0.3611(4) 0.7171(13) 0.073(3) Uani 1 1 d . . . . .
H5A H 0.350639 0.380846 0.648851 0.088 Uiso 1 1 calc R U . . .
H5B H 0.355284 0.370847 0.794623 0.088 Uiso 1 1 calc R U . . .
C4 C 0.622(2) 0.3479(5) 0.6192(14) 0.104(6) Uani 1 1 d . . . . .
H4D H 0.734239 0.346008 0.635468 0.125 Uiso 1 1 calc R U . . .
H4E H 0.594106 0.369064 0.551600 0.125 Uiso 1 1 calc R U . . .
C15 C 0.939(2) 0.2987(4) 1.1040(15) 0.103(5) Uani 1 1 d . . . . .
H15A H 0.828381 0.298565 1.108088 0.123 Uiso 1 1 calc R U . . .
H15B H 0.994380 0.305543 1.187625 0.123 Uiso 1 1 calc R U . . .
C18 C 1.0454(17) 0.3088(5) 0.9151(16) 0.093(4) Uani 1 1 d . . . . .
H18A H 1.154426 0.316331 0.923646 0.111 Uiso 1 1 calc R U . . .
H18B H 0.995502 0.317856 0.831432 0.111 Uiso 1 1 calc R U . . .
C7 C 0.6259(17) 0.2748(5) 0.6783(18) 0.104(5) Uani 1 1 d . . . . .
H7A H 0.736414 0.280543 0.691265 0.124 Uiso 1 1 calc R U . . .
H7B H 0.610615 0.244312 0.654276 0.124 Uiso 1 1 calc R U . . .
C17 C 1.025(2) 0.2609(5) 0.9339(16) 0.114(6) Uani 1 1 d . . . . .
H17A H 0.941588 0.249469 0.872235 0.137 Uiso 1 1 calc R U . . .
H17B H 1.119338 0.245093 0.925457 0.137 Uiso 1 1 calc R U . . .
C16 C 0.989(3) 0.2572(5) 1.056(2) 0.139(8) Uani 1 1 d . . . . .
H16A H 1.080086 0.246947 1.112667 0.167 Uiso 1 1 calc R U . . .
H16B H 0.908249 0.235516 1.057391 0.167 Uiso 1 1 calc R U . . .
C3 C 0.6201(16) 0.3303(4) 0.8417(12) 0.078(3) Uani 1 1 d . . . . .
H3D H 0.578694 0.338473 0.918546 0.094 Uiso 1 1 calc R U . . .
H3E H 0.732156 0.331123 0.860025 0.094 Uiso 1 1 calc R U . . .
O3 O 0.6989(9) 0.5182(3) 1.2184(7) 0.073(2) Uani 1 1 d . . . . .
O12 O 0.353(3) 0.4738(9) 0.5042(15) 0.135(12) Uani 0.5 1 d . . P A 1
Na4 Na 0.522(2) 0.4588(3) 0.4914(10) 0.106(5) Uani 0.5 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os O1 2.105(5) . ?
Os N5 1.7685(3) . ?
Os N1 2.111(6) . ?
Os N2 2.111(6) . ?
Os N3 2.113(6) . ?
Os N4 2.122(7) . ?
O8 S1 1.458(9) . ?
O8 Na4 2.51(2) . ?
O10 S1 1.389(7) . ?
O9 S1 1.382(10) . ?
S1 C13 1.826(10) . ?
C13 F3 1.324(12) . ?
C13 F1 1.270(12) . ?
C13 F2 1.268(12) . ?
O6 S2 1.641(13) . ?
O6 Na4 2.517(18) 1_556 ?
O5 S2 1.305(10) . ?
O7 S2 1.333(9) . ?
S2 C14 1.788(10) . ?
C14 F5 1.324(13) . ?
C14 F4 1.197(13) . ?
C14 F6 1.261(12) . ?
O1 C1 1.261(9) . ?
O2 C1 1.255(10) . ?
O2 Na4 2.551(12) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
O11 C15 1.452(16) . ?
O11 C18 1.420(17) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C2 C1 1.531(10) . ?
C2 C5 1.518(14) . ?
C2 C4 1.494(13) . ?
C2 C3 1.557(14) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C10 H10 1.0000 . ?
C10 C11 1.473(18) . ?
C10 C9 1.461(19) . ?
C10 C5 1.583(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C6 1.438(19) . ?
C8 H8 1.0000 . ?
C8 C9 1.47(2) . ?
C8 C4 1.60(2) . ?
C8 C7 1.47(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.51(2) . ?
C6 C3 1.613(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4D 0.9900 . ?
C4 H4E 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.49(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.52(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.41(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
Na4 Na4 2.61(2) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Os N1 89.3(2) . . ?
O1 Os N2 86.9(3) . . ?
O1 Os N3 81.8(3) . . ?
O1 Os N4 82.0(3) . . ?
N5 Os O1 176.52(14) . . ?
N5 Os N1 93.46(18) . . ?
N5 Os N2 95.2(2) . . ?
N5 Os N3 95.4(2) . . ?
N5 Os N4 95.9(2) . . ?
N1 Os N2 89.3(3) . . ?
N1 Os N3 171.1(3) . . ?
N1 Os N4 89.1(4) . . ?
N2 Os N3 90.4(4) . . ?
N2 Os N4 168.8(3) . . ?
N3 Os N4 89.5(4) . . ?
S1 O8 Na4 144.0(7) . . ?
O8 S1 C13 105.0(5) . . ?
O10 S1 O8 112.8(6) . . ?
O10 S1 C13 103.4(5) . . ?
O9 S1 O8 114.4(8) . . ?
O9 S1 O10 116.1(6) . . ?
O9 S1 C13 103.3(6) . . ?
F3 C13 S1 111.3(8) . . ?
F1 C13 S1 111.9(8) . . ?
F1 C13 F3 106.3(10) . . ?
F2 C13 S1 110.6(8) . . ?
F2 C13 F3 106.2(9) . . ?
F2 C13 F1 110.3(10) . . ?
S2 O6 Na4 162.7(13) . 1_556 ?
O6 S2 C14 97.4(8) . . ?
O5 S2 O6 99.5(9) . . ?
O5 S2 O7 131.8(11) . . ?
O5 S2 C14 109.3(7) . . ?
O7 S2 O6 104.4(10) . . ?
O7 S2 C14 108.3(7) . . ?
F5 C14 S2 113.6(8) . . ?
F4 C14 S2 116.3(12) . . ?
F4 C14 F5 105.7(12) . . ?
F4 C14 F6 111.2(13) . . ?
F6 C14 S2 107.1(8) . . ?
F6 C14 F5 102.0(11) . . ?
C1 O1 Os 131.6(5) . . ?
Os N5 Os 180.000(12) 3_767 . ?
C1 O2 Na4 122.1(6) . . ?
Os N1 H1A 109.5 . . ?
Os N1 H1B 109.5 . . ?
Os N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Os N2 H2A 109.5 . . ?
Os N2 H2B 109.5 . . ?
Os N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C18 O11 C15 113.1(11) . . ?
Os N3 H3A 109.5 . . ?
Os N3 H3B 109.5 . . ?
Os N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C1 C2 C3 110.6(7) . . ?
C5 C2 C1 113.4(7) . . ?
C5 C2 C3 106.6(9) . . ?
C4 C2 C1 107.1(8) . . ?
C4 C2 C5 110.8(10) . . ?
C4 C2 C3 108.2(11) . . ?
O1 C1 C2 115.6(7) . . ?
O2 C1 O1 124.6(7) . . ?
O2 C1 C2 119.8(7) . . ?
Os N4 H4A 109.5 . . ?
Os N4 H4B 109.5 . . ?
Os N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C11 C10 H10 111.5 . . ?
C11 C10 C5 107.8(10) . . ?
C9 C10 H10 111.5 . . ?
C9 C10 C11 111.8(13) . . ?
C9 C10 C5 102.1(11) . . ?
C5 C10 H10 111.5 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C6 C11 C10 115.7(11) . . ?
C6 C11 H11A 108.4 . . ?
C6 C11 H11B 108.4 . . ?
C9 C8 H8 111.1 . . ?
C9 C8 C4 106.8(14) . . ?
C4 C8 H8 111.1 . . ?
C7 C8 H8 111.1 . . ?
C7 C8 C9 115.6(15) . . ?
C7 C8 C4 100.7(15) . . ?
C11 C6 H6 111.4 . . ?
C11 C6 C7 113.3(12) . . ?
C11 C6 C3 104.1(12) . . ?
C7 C6 H6 111.4 . . ?
C7 C6 C3 105.0(11) . . ?
C3 C6 H6 111.4 . . ?
C10 C9 C8 114.7(11) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C2 C5 C10 111.0(10) . . ?
C2 C5 H5A 109.4 . . ?
C2 C5 H5B 109.4 . . ?
C10 C5 H5A 109.4 . . ?
C10 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C2 C4 C8 110.5(10) . . ?
C2 C4 H4D 109.6 . . ?
C2 C4 H4E 109.6 . . ?
C8 C4 H4D 109.6 . . ?
C8 C4 H4E 109.6 . . ?
H4D C4 H4E 108.1 . . ?
O11 C15 H15A 111.4 . . ?
O11 C15 H15B 111.4 . . ?
O11 C15 C16 102.0(13) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
O11 C18 H18A 110.7 . . ?
O11 C18 H18B 110.7 . . ?
O11 C18 C17 105.0(13) . . ?
H18A C18 H18B 108.8 . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C8 C7 C6 112.7(12) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 C18 104.7(14) . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 C15 111.9(14) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C2 C3 C6 109.2(9) . . ?
C2 C3 H3D 109.8 . . ?
C2 C3 H3E 109.8 . . ?
C6 C3 H3D 109.8 . . ?
C6 C3 H3E 109.8 . . ?
H3D C3 H3E 108.3 . . ?
O8 Na4 O6 92.7(6) . 1_554 ?
O8 Na4 O2 81.4(5) . . ?
O8 Na4 Na4 115.2(10) . 3_666 ?
O6 Na4 O2 148.8(7) 1_554 . ?
O6 Na4 Na4 111.2(8) 1_554 3_666 ?
O2 Na4 Na4 98.9(5) . 3_666 ?

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
Os O1 C1 O2 10.9(12) . . . . ?
Os O1 C1 C2 -171.0(5) . . . . ?
O8 S1 C13 F3 -65.5(9) . . . . ?
O8 S1 C13 F1 175.7(9) . . . . ?
O8 S1 C13 F2 52.3(9) . . . . ?
O10 S1 C13 F3 176.1(8) . . . . ?
O10 S1 C13 F1 57.3(10) . . . . ?
O10 S1 C13 F2 -66.1(8) . . . . ?
O9 S1 C13 F3 54.7(10) . . . . ?
O9 S1 C13 F1 -64.2(11) . . . . ?
O9 S1 C13 F2 172.4(9) . . . . ?
O6 S2 C14 F5 80.8(13) . . . . ?
O6 S2 C14 F4 -42.2(17) . . . . ?
O6 S2 C14 F6 -167.3(12) . . . . ?
O5 S2 C14 F5 -22.1(14) . . . . ?
O5 S2 C14 F4 -145.1(17) . . . . ?
O5 S2 C14 F6 89.8(13) . . . . ?
O7 S2 C14 F5 -171.3(13) . . . . ?
O7 S2 C14 F4 65.7(18) . . . . ?
O7 S2 C14 F6 -59.4(14) . . . . ?
O11 C15 C16 C17 -11(3) . . . . ?
O11 C18 C17 C16 -17(2) . . . . ?
C1 C2 C5 C10 179.7(8) . . . . ?
C1 C2 C4 C8 -177.3(12) . . . . ?
C1 C2 C3 C6 -173.8(9) . . . . ?
C10 C11 C6 C7 -49.2(18) . . . . ?
C10 C11 C6 C3 64.3(16) . . . . ?
C11 C10 C9 C8 -47.1(18) . . . . ?
C11 C10 C5 C2 55.8(14) . . . . ?
C11 C6 C7 C8 44.8(18) . . . . ?
C11 C6 C3 C2 -63.2(13) . . . . ?
C9 C10 C11 C6 50.0(17) . . . . ?
C9 C10 C5 C2 -62.1(13) . . . . ?
C9 C8 C4 C2 53.5(18) . . . . ?
C9 C8 C7 C6 -44(2) . . . . ?
C5 C2 C1 O1 150.3(8) . . . . ?
C5 C2 C1 O2 -31.5(11) . . . . ?
C5 C2 C4 C8 -53.2(17) . . . . ?
C5 C2 C3 C6 62.4(12) . . . . ?
C5 C10 C11 C6 -61.5(17) . . . . ?
C5 C10 C9 C8 68.0(17) . . . . ?
C4 C2 C1 O1 -87.2(11) . . . . ?
C4 C2 C1 O2 91.0(12) . . . . ?
C4 C2 C5 C10 59.2(13) . . . . ?
C4 C2 C3 C6 -56.8(13) . . . . ?
C4 C8 C9 C10 -65.1(17) . . . . ?
C4 C8 C7 C6 71.1(16) . . . . ?
C15 O11 C18 C17 11.4(18) . . . . ?
C18 O11 C15 C16 -1(2) . . . . ?
C18 C17 C16 C15 18(3) . . . . ?
C7 C8 C9 C10 46(2) . . . . ?
C7 C8 C4 C2 -67.6(17) . . . . ?
C7 C6 C3 C2 56.1(14) . . . . ?
C3 C2 C1 O1 30.5(11) . . . . ?
C3 C2 C1 O2 -151.3(9) . . . . ?
C3 C2 C5 C10 -58.4(12) . . . . ?
C3 C2 C4 C8 63.4(16) . . . . ?
C3 C6 C7 C8 -68.1(16) . . . . ?
Na4 O8 S1 O10 -2.1(12) . . . . ?
Na4 O8 S1 O9 133.6(10) . . . . ?
Na4 O8 S1 C13 -113.9(10) . . . . ?
Na4 O6 S2 O5 62(4) 1_556 . . . ?
Na4 O6 S2 O7 -160(4) 1_556 . . . ?
Na4 O6 S2 C14 -49(4) 1_556 . . . ?
Na4 O2 C1 O1 108.5(9) . . . . ?
Na4 O2 C1 C2 -69.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.792
