# 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).
# 
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# 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 
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data_ahg36_1_0msp1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2332906'
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H54.50 Cl2 F3 N7 O7.25 Ru S'
_chemical_formula_weight         1142.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.5090(6)
_cell_length_b                   14.0322(7)
_cell_length_c                   15.9709(6)
_cell_angle_alpha                84.3410(10)
_cell_angle_beta                 73.105(2)
_cell_angle_gamma                62.2960(10)
_cell_volume                     2562.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9701
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.56

_exptl_crystal_description       lath
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1177
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            184861
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11300
_reflns_number_gt                10866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'APEX4 2021.10_0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.3.0'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;



The structure contains poorly-resolved regions of residual elelctron density; 
this could not be adequately modelled and so was "removed" using 
the program SQUEEZE, which is part of the PLATON system. 
The void volume per cell was 125 Å³, with a void electron count per cell of 35. 
This is consistent with the presence of 1.75 H2O per asymmetric unit which account for 35 electrons per unit cell 
However, this assignment of solvent content should be interpreted with caution.




The -COOMe ligand is disordered over two positions, ca. 80:20%.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+9.9441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11300
_refine_ls_number_parameters     691
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.66652(2) 0.63653(2) 0.35593(2) 0.01606(10) Uani 1 1 d . . . . .
N1 N 0.8437(3) 0.5627(2) 0.3113(2) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.6984(2) 0.4913(2) 0.31116(18) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.6370(3) 0.7052(2) 0.23447(19) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.4877(2) 0.7119(2) 0.38482(19) 0.0179(5) Uani 1 1 d . . . . .
N5 N 0.6538(3) 0.7673(2) 0.41702(19) 0.0196(6) Uani 1 1 d . . . . .
N6 N 0.6588(3) 0.8434(2) 0.53062(19) 0.0204(6) Uani 1 1 d . . . . .
N7 N 0.6624(5) 0.4202(4) 1.0132(3) 0.0478(10) Uani 1 1 d . . . . .
C1 C 0.6461(3) 0.8674(3) 0.3935(2) 0.0185(6) Uani 1 1 d . . . . .
C2 C 0.6375(3) 0.9194(3) 0.3156(2) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.635847 0.886551 0.267058 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6314(3) 1.0213(3) 0.3112(2) 0.0218(7) Uani 1 1 d . . . . .
C4 C 0.6334(3) 1.0702(3) 0.3834(2) 0.0252(7) Uani 1 1 d . . . . .
H4 H 0.627860 1.140396 0.378662 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6433(3) 1.0181(3) 0.4605(2) 0.0243(7) Uani 1 1 d . . . . .
H5 H 0.645962 1.050532 0.508745 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6492(3) 0.9159(3) 0.4649(2) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.6606(3) 0.7552(3) 0.4995(2) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.6221(4) 1.0823(3) 0.2301(3) 0.0303(8) Uani 1 1 d . . . . .
O1 O 0.6155(12) 1.1706(11) 0.2212(9) 0.049(3) Uani 0.80(2) 1 d . . P A 1
O2 O 0.6380(9) 1.0216(5) 0.1623(4) 0.0367(16) Uani 0.80(2) 1 d . . P A 1
C9 C 0.6402(10) 1.0706(7) 0.0789(4) 0.052(3) Uani 0.80(2) 1 d . . P A 1
H9A H 0.707485 1.085052 0.059582 0.078 Uiso 0.80(2) 1 calc R U P A 1
H9B H 0.568521 1.138351 0.084419 0.078 Uiso 0.80(2) 1 calc R U P A 1
H9C H 0.645939 1.021690 0.035911 0.078 Uiso 0.80(2) 1 calc R U P A 1
O1B O 0.598(3) 1.176(4) 0.224(4) 0.030(9) Uani 0.20(2) 1 d . . P A 2
O2B O 0.581(3) 1.0407(19) 0.1825(17) 0.030(5) Uani 0.20(2) 1 d . . P A 2
C9B C 0.550(3) 1.1020(18) 0.1058(15) 0.036(8) Uani 0.20(2) 1 d . . P A 2
H9BA H 0.556116 1.053593 0.062131 0.053 Uiso 0.20(2) 1 calc R U P A 2
H9BB H 0.602653 1.133524 0.080182 0.053 Uiso 0.20(2) 1 calc R U P A 2
H9BC H 0.469655 1.159608 0.124156 0.053 Uiso 0.20(2) 1 calc R U P A 2
C10 C 0.6826(3) 0.8554(3) 0.6121(2) 0.0245(7) Uani 1 1 d . . . . .
H10A H 0.631587 0.837457 0.662250 0.029 Uiso 1 1 calc R U . . .
H10B H 0.664265 0.931313 0.620954 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8095(4) 0.7824(3) 0.6099(3) 0.0324(8) Uani 1 1 d . . . . .
H11A H 0.820469 0.789202 0.667294 0.039 Uiso 1 1 calc R U . . .
H11B H 0.827501 0.706643 0.600860 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8941(4) 0.8087(4) 0.5385(4) 0.0442(11) Uani 1 1 d . . . . .
H12A H 0.877653 0.883933 0.547958 0.053 Uiso 1 1 calc R U . . .
H12B H 0.882958 0.802830 0.480970 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0208(4) 0.7326(5) 0.5373(4) 0.0582(15) Uani 1 1 d . . . . .
H13A H 1.073223 0.749636 0.488806 0.087 Uiso 1 1 calc R U . . .
H13B H 1.036745 0.657895 0.529494 0.087 Uiso 1 1 calc R U . . .
H13C H 1.033391 0.741573 0.592802 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6674(3) 0.6551(3) 0.5398(2) 0.0200(6) Uani 1 1 d . . . . .
C15 C 0.6742(3) 0.5834(3) 0.4785(2) 0.0189(6) Uani 1 1 d . . . . .
C16 C 0.6818(3) 0.4841(3) 0.5115(2) 0.0208(6) Uani 1 1 d . . . . .
H16 H 0.687987 0.432641 0.473219 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6806(3) 0.4586(3) 0.5979(2) 0.0221(7) Uani 1 1 d . . . . .
H17 H 0.685992 0.390473 0.616863 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6715(3) 0.5308(3) 0.6579(2) 0.0211(6) Uani 1 1 d . . . . .
C19 C 0.6664(3) 0.6291(3) 0.6266(2) 0.0222(7) Uani 1 1 d . . . . .
H19 H 0.662168 0.679130 0.665162 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6676(3) 0.5030(3) 0.7501(2) 0.0243(7) Uani 1 1 d . . . . .
C21 C 0.7154(4) 0.3951(3) 0.7738(3) 0.0295(8) Uani 1 1 d . . . . .
H21 H 0.749370 0.339480 0.729685 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7143(4) 0.3674(4) 0.8596(3) 0.0359(9) Uani 1 1 d . . . . .
H22 H 0.747487 0.293516 0.873037 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6648(4) 0.4470(4) 0.9275(3) 0.0345(9) Uani 1 1 d . . . . .
C24 C 0.6171(4) 0.5551(4) 0.9038(3) 0.0323(8) Uani 1 1 d . . . . .
H24 H 0.584020 0.611026 0.947532 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6175(4) 0.5814(3) 0.8178(3) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.582653 0.655292 0.804434 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6242(6) 0.5008(5) 1.0796(3) 0.0492(13) Uani 1 1 d . . . . .
H26A H 0.663021 0.546325 1.059034 0.074 Uiso 1 1 calc R U . . .
H26B H 0.643673 0.466030 1.132871 0.074 Uiso 1 1 calc R U . . .
H26C H 0.539774 0.545307 1.092332 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6973(7) 0.3097(5) 1.0374(4) 0.0631(17) Uani 1 1 d . . . . .
H27A H 0.666887 0.276836 1.006597 0.095 Uiso 1 1 calc R U . . .
H27B H 0.666135 0.307531 1.100740 0.095 Uiso 1 1 calc R U . . .
H27C H 0.782405 0.269705 1.021183 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9138(4) 0.6064(4) 0.3118(3) 0.0355(9) Uani 1 1 d . . . . .
H28 H 0.879905 0.676400 0.338136 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0334(4) 0.5532(4) 0.2754(4) 0.0492(13) Uani 1 1 d . . . . .
H29 H 1.080043 0.586715 0.276489 0.059 Uiso 1 1 calc R U . . .
C30 C 1.0835(4) 0.4521(4) 0.2381(4) 0.0493(13) Uani 1 1 d . . . . .
H30 H 1.165278 0.414718 0.212908 0.059 Uiso 1 1 calc R U . . .
C31 C 1.0140(4) 0.4048(4) 0.2372(3) 0.0396(10) Uani 1 1 d . . . . .
H31 H 1.047482 0.334456 0.211628 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8940(3) 0.4618(3) 0.2746(3) 0.0263(7) Uani 1 1 d . . . . .
C33 C 0.8121(3) 0.4196(3) 0.2775(2) 0.0228(7) Uani 1 1 d . . . . .
C34 C 0.8448(3) 0.3151(3) 0.2513(3) 0.0307(8) Uani 1 1 d . . . . .
H34 H 0.924712 0.266061 0.228246 0.037 Uiso 1 1 calc R U . . .
C35 C 0.7597(4) 0.2830(3) 0.2591(3) 0.0310(8) Uani 1 1 d . . . . .
H35 H 0.780482 0.211794 0.241600 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6442(3) 0.3563(3) 0.2926(2) 0.0253(7) Uani 1 1 d . . . . .
H36 H 0.584386 0.336345 0.298490 0.030 Uiso 1 1 calc R U . . .
C37 C 0.6170(3) 0.4587(3) 0.3174(2) 0.0205(6) Uani 1 1 d . . . . .
H37 H 0.537384 0.508705 0.339957 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7185(3) 0.6977(3) 0.1596(2) 0.0254(7) Uani 1 1 d . . . . .
H38 H 0.797990 0.661130 0.159490 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6921(4) 0.7406(4) 0.0829(3) 0.0396(10) Uani 1 1 d . . . . .
H39 H 0.751881 0.736711 0.031941 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5786(5) 0.7889(5) 0.0815(3) 0.0531(14) Uani 1 1 d . . . . .
H40 H 0.558529 0.817144 0.028915 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4926(4) 0.7962(4) 0.1577(3) 0.0458(12) Uani 1 1 d . . . . .
H41 H 0.413387 0.828210 0.157508 0.055 Uiso 1 1 calc R U . . .
C42 C 0.5240(3) 0.7564(3) 0.2339(2) 0.0253(7) Uani 1 1 d . . . . .
C43 C 0.4396(3) 0.7664(3) 0.3196(2) 0.0224(7) Uani 1 1 d . . . . .
C44 C 0.3205(3) 0.8293(3) 0.3348(3) 0.0289(8) Uani 1 1 d . . . . .
H44 H 0.289190 0.867203 0.288527 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2474(3) 0.8364(3) 0.4182(3) 0.0297(8) Uani 1 1 d . . . . .
H45 H 0.165620 0.879720 0.429847 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2958(3) 0.7793(3) 0.4842(3) 0.0256(7) Uani 1 1 d . . . . .
H46 H 0.247526 0.782068 0.541600 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4149(3) 0.7184(3) 0.4652(2) 0.0207(6) Uani 1 1 d . . . . .
H47 H 0.447362 0.679199 0.510611 0.025 Uiso 1 1 calc R U . . .
C81 C 0.0220(8) 1.0340(8) 0.7133(6) 0.104(3) Uani 1 1 d D . . . .
H81A H -0.043138 1.025580 0.755617 0.125 Uiso 1 1 calc R U . . .
H81B H 0.092133 0.992450 0.734232 0.125 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0463(2) 0.9795(2) 0.6142(2) 0.1141(9) Uani 1 1 d D . . . .
Cl2 Cl -0.0085(5) 1.1605(3) 0.7135(3) 0.214(3) Uani 1 1 d D . . . .
C91 C 0.3256(5) 1.0859(4) 0.1538(3) 0.0444(11) Uani 1 1 d . . . . .
F92 F 0.3059(4) 1.1876(3) 0.1636(3) 0.0686(10) Uani 1 1 d . . . . .
F93 F 0.3694(3) 1.0322(3) 0.2183(2) 0.0596(8) Uani 1 1 d . . . . .
F94 F 0.4054(4) 1.0451(3) 0.0789(2) 0.0673(10) Uani 1 1 d . . . . .
S95 S 0.19571(11) 1.08001(10) 0.15285(10) 0.0485(3) Uani 1 1 d . . . . .
O96 O 0.2327(3) 0.9658(3) 0.1410(3) 0.0512(9) Uani 1 1 d . . . . .
O97 O 0.1563(5) 1.1488(5) 0.0879(5) 0.0977(19) Uani 1 1 d . . . . .
O98 O 0.1200(4) 1.1207(4) 0.2417(4) 0.0789(15) Uani 1 1 d . . . . .
C70 C 1.0373(14) 0.5597(13) -0.0086(10) 0.083(4) Uani 0.5 1 d D . P B -1
H70A H 1.068565 0.544558 0.042124 0.124 Uiso 0.5 1 calc R U P B -1
H70B H 0.988584 0.637461 -0.010064 0.124 Uiso 0.5 1 calc R U P B -1
H70C H 1.101632 0.534592 -0.062415 0.124 Uiso 0.5 1 calc R U P B -1
C71 C 0.9626(14) 0.5001(14) -0.0011(12) 0.085(4) Uani 0.5 1 d D . P B -1
H71A H 0.929573 0.491896 0.061597 0.102 Uiso 0.5 1 calc R U P B -1
H71B H 0.896926 0.544800 -0.026133 0.102 Uiso 0.5 1 calc R U P B -1
O72 O 1.0252(7) 0.3998(7) -0.0435(6) 0.074(2) Uani 0.5 1 d D . P B -1
C73 C 0.9642(11) 0.3388(13) -0.0379(9) 0.079(3) Uani 0.5 1 d D . P B -1
H73A H 0.893664 0.382459 -0.057848 0.095 Uiso 0.5 1 calc R U P B -1
H73B H 0.938750 0.322569 0.024100 0.095 Uiso 0.5 1 calc R U P B -1
C74 C 1.0402(14) 0.2304(14) -0.0944(10) 0.091(4) Uani 0.5 1 d D . P B -1
H74A H 1.064095 0.246063 -0.156005 0.136 Uiso 0.5 1 calc R U P B -1
H74B H 0.994493 0.191333 -0.088247 0.136 Uiso 0.5 1 calc R U P B -1
H74C H 1.109360 0.186215 -0.074100 0.136 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N2 2.035(3) . ?
Ru01 C15 2.039(3) . ?
Ru01 N1 2.040(3) . ?
Ru01 N4 2.059(3) . ?
Ru01 N5 2.076(3) . ?
Ru01 N3 2.139(3) . ?
N1 C28 1.348(5) . ?
N1 C32 1.360(5) . ?
N2 C37 1.350(4) . ?
N2 C33 1.360(4) . ?
N3 C38 1.344(5) . ?
N3 C42 1.354(5) . ?
N4 C47 1.352(4) . ?
N4 C43 1.366(4) . ?
N5 C7 1.335(4) . ?
N5 C1 1.382(4) . ?
N6 C7 1.366(4) . ?
N6 C6 1.379(4) . ?
N6 C10 1.471(4) . ?
N7 C23 1.379(5) . ?
N7 C26 1.430(7) . ?
N7 C27 1.444(7) . ?
C1 C2 1.386(5) . ?
C1 C6 1.403(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.411(5) . ?
C3 C8 1.484(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.395(5) . ?
C7 C14 1.459(4) . ?
C8 O1B 1.19(6) . ?
C8 O1 1.197(15) . ?
C8 O2 1.349(7) . ?
C8 O2B 1.36(2) . ?
O2 C9 1.435(8) . ?
O2B C9B 1.48(3) . ?
C10 C11 1.526(5) . ?
C11 C12 1.515(6) . ?
C12 C13 1.535(7) . ?
C14 C19 1.397(5) . ?
C14 C15 1.427(5) . ?
C15 C16 1.409(4) . ?
C16 C17 1.388(5) . ?
C17 C18 1.402(5) . ?
C18 C19 1.397(5) . ?
C18 C20 1.478(5) . ?
C20 C25 1.399(6) . ?
C20 C21 1.405(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.412(7) . ?
C23 C24 1.407(6) . ?
C24 C25 1.385(5) . ?
C28 C29 1.387(6) . ?
C29 C30 1.365(8) . ?
C30 C31 1.382(7) . ?
C31 C32 1.397(5) . ?
C32 C33 1.467(5) . ?
C33 C34 1.390(5) . ?
C34 C35 1.389(6) . ?
C35 C36 1.382(6) . ?
C36 C37 1.375(5) . ?
C38 C39 1.378(6) . ?
C39 C40 1.365(7) . ?
C40 C41 1.390(7) . ?
C41 C42 1.385(5) . ?
C42 C43 1.475(5) . ?
C43 C44 1.386(5) . ?
C44 C45 1.389(6) . ?
C45 C46 1.389(6) . ?
C46 C47 1.379(5) . ?
C81 Cl2 1.625(10) . ?
C81 Cl1 1.704(9) . ?
C91 F94 1.316(6) . ?
C91 F93 1.329(6) . ?
C91 F92 1.342(6) . ?
C91 S95 1.799(6) . ?
S95 O97 1.391(5) . ?
S95 O96 1.453(4) . ?
S95 O98 1.469(5) . ?
C70 C71 1.56(2) . ?
C71 O72 1.380(16) . ?
O72 C73 1.421(14) . ?
C73 C74 1.57(2) . ?

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 Ru01 C15 92.78(12) . . ?
N2 Ru01 N1 78.79(12) . . ?
C15 Ru01 N1 90.82(12) . . ?
N2 Ru01 N4 98.67(11) . . ?
C15 Ru01 N4 96.00(12) . . ?
N1 Ru01 N4 172.84(12) . . ?
N2 Ru01 N5 169.02(11) . . ?
C15 Ru01 N5 77.90(12) . . ?
N1 Ru01 N5 95.38(12) . . ?
N4 Ru01 N5 88.18(11) . . ?
N2 Ru01 N3 90.22(11) . . ?
C15 Ru01 N3 173.12(12) . . ?
N1 Ru01 N3 95.83(12) . . ?
N4 Ru01 N3 77.42(11) . . ?
N5 Ru01 N3 99.68(11) . . ?
C28 N1 C32 117.9(3) . . ?
C28 N1 Ru01 126.0(3) . . ?
C32 N1 Ru01 116.1(2) . . ?
C37 N2 C33 118.0(3) . . ?
C37 N2 Ru01 125.4(2) . . ?
C33 N2 Ru01 116.5(2) . . ?
C38 N3 C42 118.2(3) . . ?
C38 N3 Ru01 126.7(2) . . ?
C42 N3 Ru01 115.0(2) . . ?
C47 N4 C43 117.9(3) . . ?
C47 N4 Ru01 124.6(2) . . ?
C43 N4 Ru01 117.3(2) . . ?
C7 N5 C1 106.9(3) . . ?
C7 N5 Ru01 116.4(2) . . ?
C1 N5 Ru01 136.6(2) . . ?
C7 N6 C6 107.4(3) . . ?
C7 N6 C10 127.9(3) . . ?
C6 N6 C10 123.9(3) . . ?
C23 N7 C26 121.0(4) . . ?
C23 N7 C27 120.1(4) . . ?
C26 N7 C27 119.0(4) . . ?
N5 C1 C2 130.5(3) . . ?
N5 C1 C6 108.4(3) . . ?
C2 C1 C6 121.1(3) . . ?
C1 C2 C3 117.4(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 C8 120.7(3) . . ?
C4 C3 C8 118.0(3) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 117.3(3) . . ?
N6 C6 C5 132.1(3) . . ?
N6 C6 C1 106.3(3) . . ?
C5 C6 C1 121.5(3) . . ?
N5 C7 N6 111.0(3) . . ?
N5 C7 C14 117.0(3) . . ?
N6 C7 C14 131.9(3) . . ?
O1 C8 O2 122.3(7) . . ?
O1B C8 O2B 118(3) . . ?
O1B C8 C3 126(3) . . ?
O1 C8 C3 124.8(7) . . ?
O2 C8 C3 112.3(4) . . ?
O2B C8 C3 107.8(10) . . ?
C8 O2 C9 116.6(5) . . ?
C8 O2B C9B 115.3(18) . . ?
N6 C10 C11 111.6(3) . . ?
C12 C11 C10 113.1(3) . . ?
C11 C12 C13 111.6(4) . . ?
C19 C14 C15 122.2(3) . . ?
C19 C14 C7 126.7(3) . . ?
C15 C14 C7 111.1(3) . . ?
C16 C15 C14 115.2(3) . . ?
C16 C15 Ru01 127.4(3) . . ?
C14 C15 Ru01 117.4(2) . . ?
C17 C16 C15 122.4(3) . . ?
C16 C17 C18 121.8(3) . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C20 121.9(3) . . ?
C17 C18 C20 120.9(3) . . ?
C14 C19 C18 121.2(3) . . ?
C25 C20 C21 116.6(3) . . ?
C25 C20 C18 122.4(3) . . ?
C21 C20 C18 121.0(4) . . ?
C22 C21 C20 121.9(4) . . ?
C21 C22 C23 121.2(4) . . ?
N7 C23 C24 121.4(4) . . ?
N7 C23 C22 121.6(4) . . ?
C24 C23 C22 117.0(4) . . ?
C25 C24 C23 121.1(4) . . ?
C24 C25 C20 122.3(4) . . ?
N1 C28 C29 122.6(4) . . ?
C30 C29 C28 119.4(4) . . ?
C29 C30 C31 119.4(4) . . ?
C30 C31 C32 119.1(4) . . ?
N1 C32 C31 121.7(4) . . ?
N1 C32 C33 114.5(3) . . ?
C31 C32 C33 123.8(4) . . ?
N2 C33 C34 121.6(3) . . ?
N2 C33 C32 114.1(3) . . ?
C34 C33 C32 124.4(3) . . ?
C35 C34 C33 119.4(3) . . ?
C36 C35 C34 118.8(3) . . ?
C37 C36 C35 119.2(3) . . ?
N2 C37 C36 123.0(3) . . ?
N3 C38 C39 123.0(4) . . ?
C40 C39 C38 118.8(4) . . ?
C39 C40 C41 119.4(4) . . ?
C42 C41 C40 119.2(4) . . ?
N3 C42 C41 121.4(4) . . ?
N3 C42 C43 114.9(3) . . ?
C41 C42 C43 123.8(4) . . ?
N4 C43 C44 121.8(3) . . ?
N4 C43 C42 115.0(3) . . ?
C44 C43 C42 123.2(3) . . ?
C43 C44 C45 119.4(3) . . ?
C44 C45 C46 118.9(3) . . ?
C47 C46 C45 119.0(3) . . ?
N4 C47 C46 123.0(3) . . ?
Cl2 C81 Cl1 114.9(7) . . ?
F94 C91 F93 108.3(4) . . ?
F94 C91 F92 107.8(4) . . ?
F93 C91 F92 106.5(4) . . ?
F94 C91 S95 109.4(4) . . ?
F93 C91 S95 113.0(4) . . ?
F92 C91 S95 111.7(4) . . ?
O97 S95 O96 118.7(3) . . ?
O97 S95 O98 113.4(4) . . ?
O96 S95 O98 111.2(3) . . ?
O97 S95 C91 104.8(3) . . ?
O96 S95 C91 104.3(2) . . ?
O98 S95 C91 102.4(3) . . ?
O72 C71 C70 113.1(10) . . ?
C71 O72 C73 116.6(12) . . ?
O72 C73 C74 112.5(10) . . ?

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
_geom_hbond_publ_flag
C11 H11A O98 0.99 2.52 3.395(7) 147.3 2_676 yes
C34 H34 O98 0.95 2.53 3.407(6) 153.4 1_645 yes
C36 H36 O1^a 0.95 2.54 3.167(15) 123.4 1_545 yes
C41 H41 O96 0.95 2.38 3.273(6) 157.3 . yes
C81 H81A O96 0.99 2.57 3.549(10) 170.9 2_576 yes

_refine_diff_density_max         1.844
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.139




