# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_21MA010_PK315
_database_code_depnum_ccdc_archive 'CCDC 2251207'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C31 H31 N4 Ru, C F3 O3 S'
_chemical_formula_sum            'C32 H31 F3 N4 O3 Ru S'
_chemical_formula_weight         709.74

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9076(3)
_cell_length_b                   11.49805(18)
_cell_length_c                   14.5081(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5586(15)
_cell_angle_gamma                90
_cell_volume                     3100.67(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    20877
_cell_measurement_theta_min      2.382
_cell_measurement_theta_max      77.289

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.049
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.1055
0 -1 0 0.0817
0 1 0 0.0724
0 -1 1 0.1063
0 0 -1 0.0882
0 0 1 0.118
1 -1 0 0.0801
-1 1 0 0.0497
-1 1 -1 0.0601
-1 1 1 0.1023
1 -1 -1 0.0931
1 -1 1 0.0992
-5 0 -8 0.0672
-12 0 0 0.0111
12 0 0 0.0333

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
-0.0059 -1.0004 -0.9992 0.0616 0.071 -0.1443
-0.0033 -1.0002 0.0001 0.0665 0.1081 -0.043
0.0033 1.0002 -0.0001 -0.0665 -0.1081 0.043
-0.0007 -1.0001 0.9994 0.0714 0.1453 0.0582
-0.0026 -0.0001 -0.9993 -0.0049 -0.0372 -0.1013
0.0026 0.0001 0.9993 0.0049 0.0372 0.1013
0.996 -1.0002 -0.0001 -0.0035 0.1523 -0.0395
-0.996 1.0002 0.0001 0.0035 -0.1523 0.0395
-0.9986 1 -0.9992 -0.0014 -0.1895 -0.0617
-0.9934 1.0003 0.9994 0.0084 -0.1151 0.1408
0.9934 -1.0003 -0.9994 -0.0084 0.1151 -0.1408
0.9986 -1 0.9992 0.0014 0.1895 0.0617
-5.4617 -0.4264 -7.5069 0.3721 -0.4739 -0.7981
-12.1056 0.371 0.2374 0.824 -0.5666 -0.0025
11.9963 -0.2341 0.2557 -0.8229 0.5653 0.0579

#----------------------------------------------------------------------------#
# 			                  TWINNING                                       #
#----------------------------------------------------------------------------#

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.561(2) 17293 18223 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.439(2) 17322 18223 nmt -0.9996 0.0001 -0.4761 -0.0001 -1.0001 0.0001 0.0001
0.0000 0.9999

_twin_special_details            
;
Component 2 rotated by -179.9904° 
around [-0.23 -0.00 0.97] (reciprocal) or [0.00 0.00 1.00] (direct)
;


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.76669
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.784
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.717

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0699941
_diffrn_orient_matrix_ub_12      -0.0662302
_diffrn_orient_matrix_ub_13      0.005113
_diffrn_orient_matrix_ub_21      0.0442184
_diffrn_orient_matrix_ub_22      -0.1082482
_diffrn_orient_matrix_ub_23      0.0371023
_diffrn_orient_matrix_ub_31      0.00351
_diffrn_orient_matrix_ub_32      0.0430123
_diffrn_orient_matrix_ub_33      0.1013178
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_number            12137
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         77.815
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_Friedel_coverage         0
_reflns_number_total             12137
_reflns_number_gt                10974
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -30.00   0.50    3.20    --  -24.75 140.00 176.00  102
  2  ω    -47.00 -16.00   0.50    3.20    --  -24.75 130.00   3.00   62
  3  ω    -78.00 -53.00   0.50    3.20    --  -24.75 130.00   3.00   50
  4  ω     58.00  91.00   0.50    3.20    --   43.26-130.00 -68.00   66
  5  ω     43.00  68.00   0.50    3.20    --   43.26-140.00 118.00   50
  6  ω     93.00 141.00   0.50   10.00    --  113.13 130.00   3.00   96
  7  ω     90.00 116.00   0.50   10.00    --  113.13-130.00 -68.00   52
  8  ω    104.00 141.00   0.50   10.00    --  113.13 140.00 176.00   74
  9  ω    -99.00 -70.00   0.50    3.20    --  -24.75 -61.00-120.00   58
 10  ω    -62.00 -23.00   0.50    3.20    --  -24.75 -61.00-120.00   78
 11  ω     81.00 106.00   0.50    3.20    --   43.26-140.00 118.00   50
 12  ω    -29.00  65.00   0.50    3.20    --   43.26 -77.00-180.00  188
 13  ω      9.00  34.00   0.50    3.20    --   43.26  89.00   1.66   50
 14  ω     46.00  72.00   0.50    3.20    --   43.26 -77.00  60.00   52
 15  ω    -11.00  23.00   0.50    3.20    --   43.26 -19.00 -30.00   68
 16  ω     23.00 120.00   0.50    3.20    --   43.26  38.00-150.00  194
 17  ω    -24.00  16.00   0.50    3.20    --   43.26 -19.00 -60.00   80
 18  ω    -34.00  23.00   0.50    3.20    --   43.26 -19.00 -90.00  114
 19  ω     12.00  38.00   0.50    3.20    --   43.26 -77.00  60.00   52
 20  ω    -14.00  23.00   0.50    3.20    --   43.26 -19.00-150.00   74
 21  ω    104.00 175.00   0.50   10.00    --  113.13  45.00-150.00  142
 22  ω    129.00 170.00   0.50   10.00    --  113.13  77.00-180.00   82
 23  ω     40.00  66.00   0.50   10.00    --  113.13 -61.00 120.00   52
 24  ω     39.00  67.00   0.50   10.00    --  113.13 -61.00  60.00   56
 25  ω     97.00 174.00   0.50   10.00    --  113.13 125.00  60.00  154
 26  ω     39.00  64.00   0.50   10.00    --  113.13 -61.00-120.00   50
 27  ω     93.00 160.00   0.50   10.00    --  113.13  45.00 120.00  134
 28  ω     41.00  67.00   0.50   10.00    --  113.13 -61.00  30.00   52
 29  ω     92.00 172.00   0.50   10.00    --  113.13  34.00 153.71  160
 30  ω     40.00  92.00   0.50   10.00    --  113.13 -94.00 120.00  104
 31  ω     39.00  65.00   0.50   10.00    --  113.13 -61.00 -60.00   52
 32  ω     47.00 109.00   0.50   10.00    --  113.13-125.00  60.00  124
 33  ω     97.00 164.00   0.50   10.00    --  113.13 125.00-150.00  134
 34  ω     41.00  66.00   0.50   10.00    --  113.13 -61.00 -30.00   50
 35  ω     79.00 104.00   0.50   10.00    --  113.13 -94.00-180.00   50
 36  ω     41.00  67.00   0.50   10.00    --  113.13 -94.00-180.00   52
 37  ω     92.00 118.00   0.50   10.00    --  113.13  77.00  60.00   52
 38  ω    131.00 169.00   0.50   10.00    --  113.13  77.00  60.00   76
 39  ω     99.00 177.00   0.50   10.00    --  113.13  30.00-180.00  156
 40  ω    127.00 167.00   0.50   10.00    --  113.13 125.00 150.00   80
 41  ω     40.00  69.00   0.50   10.00    --  113.13-125.00  30.00   58
 42  ω     51.00 106.00   0.50   10.00    --  113.13 -95.00 -53.26  110
 43  ω     92.00 176.00   0.50   10.00    --  113.13  77.00-120.00  168
 44  ω     41.00  69.00   0.50   10.00    --  113.13 -94.00-150.00   56
 45  ω     78.00 104.00   0.50   10.00    --  113.13 -94.00-150.00   52
 46  ω     44.00 106.00   0.50   10.00    --  113.13-102.00 158.69  124
 47  ω     49.00  84.00   0.50   10.00    --  113.13-125.00   0.00   70
 48  ω     95.00 121.00   0.50   10.00    --  113.13-140.00 118.00   52
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1999P)²+2.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_number_reflns         12137
_refine_ls_number_parameters     458
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2785
_refine_ls_wR_factor_gt          0.2636
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.13
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.2
_olex2_refinement_description    
;
        1. Twinned data refinement
 Scales: 0.561(2)
 0.439(2)
        2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        3. Uiso/Uaniso restraints and constraints
Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        4. Others
 Sof(F2A)=Sof(C32A)=Sof(F1A)=Sof(F3A)=Sof(O3A)=Sof(O2A)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(F2)=Sof(F1)=Sof(C32)=Sof(F3)=FVAR(1)
        5.a Ternary CH refined with riding coordinates:
 C29(H29)
        5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C23(H23), C17(H17), C24(H24), C18(H18), C19(H19), C27(H27),
 C14(H14), C1(H1), C20(H20), C6(H6), C5(H5), C7(H7), C11(H11), C2(H2), C12(H12),
  C13(H13), C3(H3)
        5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 '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 3.296 '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'

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 0.22477(3) 0.84793(4) 0.37414(3) 0.0313(3) Uani 1 1 d . . . . .
S1 S 0.43294(11) 0.20832(17) 0.50117(13) 0.0449(5) Uani 1 1 d . . . . .
N3 N 0.2377(3) 0.6878(5) 0.3063(4) 0.0357(11) Uani 1 1 d . . . . .
N1 N 0.2469(3) 0.9474(5) 0.2623(4) 0.0374(12) Uani 1 1 d . . . . .
N2 N 0.1304(3) 0.8291(6) 0.2776(4) 0.0380(12) Uani 1 1 d . . . . .
N4 N 0.4253(4) 0.5616(6) 0.2312(4) 0.0436(13) Uani 1 1 d . . . . .
C9 C 0.1912(4) 0.9544(6) 0.1877(5) 0.0372(13) Uani 1 1 d . . . . .
C22 C 0.2879(4) 0.7847(7) 0.5121(4) 0.0371(13) Uani 1 1 d . . . . .
C26 C 0.2631(4) 0.9896(7) 0.4716(4) 0.0394(14) Uani 1 1 d . . . . .
H26 H 0.280249 1.062533 0.458746 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1111(4) 0.7092(8) 0.2733(5) 0.0422(16) Uani 1 1 d . . . . .
O1 O 0.5094(4) 0.2029(9) 0.5241(7) 0.083(2) Uani 1 1 d . . . . .
C23 C 0.2132(5) 0.7673(7) 0.5082(4) 0.0407(15) Uani 1 1 d . . . . .
H23 H 0.196037 0.693775 0.519299 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1700(4) 0.6309(7) 0.2873(5) 0.0378(14) Uani 1 1 d . . . . .
C25 C 0.1882(4) 0.9756(7) 0.4690(5) 0.0423(15) Uani 1 1 d . . . . .
C17 C 0.2988(4) 0.5456(6) 0.2217(5) 0.0390(14) Uani 1 1 d . . . . .
H17 H 0.256254 0.506282 0.198394 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1649(5) 0.8612(7) 0.4875(6) 0.0437(16) Uani 1 1 d . . . . .
H24 H 0.116134 0.848088 0.48584 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3621(4) 0.5073(7) 0.2008(5) 0.0423(15) Uani 1 1 d . . . . .
H18 H 0.361807 0.44102 0.164007 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1951(4) 1.0255(6) 0.1089(5) 0.0436(15) Uani 1 1 d . . . . .
C16 C 0.2976(4) 0.6448(6) 0.2786(5) 0.0358(14) Uani 1 1 d . . . . .
C8 C 0.1309(4) 0.8827(7) 0.1917(5) 0.0374(13) Uani 1 1 d . . . . .
C19 C 0.4257(5) 0.6591(7) 0.2833(6) 0.0487(19) Uani 1 1 d . . . . .
H19 H 0.468946 0.69759 0.303859 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3135(4) 0.8957(7) 0.4934(4) 0.0394(14) Uani 1 1 d . . . . .
H27 H 0.36231 0.908051 0.495193 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1570(4) 0.5128(7) 0.2905(5) 0.0447(16) Uani 1 1 d . . . . .
H14 H 0.19519 0.460608 0.302377 0.054 Uiso 1 1 calc R U . . .
C1 C 0.3057(4) 1.0121(7) 0.2622(5) 0.0413(15) Uani 1 1 d . . . . .
H1 H 0.34396 1.005746 0.312407 0.05 Uiso 1 1 calc R U . . .
C20 C 0.3647(4) 0.7018(6) 0.3063(5) 0.0390(14) Uani 1 1 d . . . . .
H20 H 0.366671 0.770087 0.341084 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0831(5) 0.9421(8) 0.0320(5) 0.0504(19) Uani 1 1 d . . . . .
H6 H 0.047482 0.935009 -0.021194 0.06 Uiso 1 1 calc R U . . .
C5 C 0.1381(5) 1.0190(7) 0.0304(5) 0.0488(18) Uani 1 1 d . . . . .
H5 H 0.138157 1.066414 -0.021537 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0781(4) 0.8728(8) 0.1113(5) 0.0444(15) Uani 1 1 d . . . . .
H7 H 0.040056 0.821237 0.10972 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0407(5) 0.6671(9) 0.2592(6) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.001857 0.718025 0.249492 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3117(5) 1.0892(8) 0.1893(6) 0.0505(18) Uani 1 1 d . . . . .
H2 H 0.352417 1.135526 0.192388 0.061 Uiso 1 1 calc R U . . .
C12 C 0.0298(5) 0.5474(9) 0.2601(6) 0.056(2) Uani 1 1 d . . . . .
H12 H -0.016904 0.518235 0.249684 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0864(5) 0.4725(8) 0.2760(5) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.077846 0.392934 0.27709 0.066 Uiso 1 1 calc R U . . .
O2 O 0.4091(11) 0.1063(15) 0.4509(14) 0.059(4) Uani 0.57(3) 1 d . . P A 1
O3 O 0.4088(17) 0.231(3) 0.5882(16) 0.069(7) Uani 0.57(3) 1 d . . P A 1
C29 C 0.1339(5) 1.0726(8) 0.4480(6) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.08872 1.039012 0.414708 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2568(6) 1.0956(8) 0.1131(6) 0.0549(19) Uani 1 1 d . . . . .
H3 H 0.260297 1.146203 0.064094 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3382(5) 0.6814(8) 0.5318(6) 0.0510(18) Uani 1 1 d . . . . .
H28A H 0.317296 0.615646 0.496139 0.077 Uiso 1 1 calc R U . . .
H28B H 0.345702 0.663104 0.597457 0.077 Uiso 1 1 calc R U . . .
H28C H 0.383462 0.700135 0.514419 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1564(7) 1.1674(9) 0.3868(8) 0.067(3) Uani 1 1 d . . . . .
H31A H 0.19931 1.204346 0.419361 0.1 Uiso 1 1 calc R U . . .
H31B H 0.118605 1.223921 0.372809 0.1 Uiso 1 1 calc R U . . .
H31C H 0.165544 1.133912 0.329514 0.1 Uiso 1 1 calc R U . . .
C21 C 0.4935(5) 0.5155(10) 0.2102(8) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.523476 0.489844 0.267255 0.093 Uiso 1 1 calc R U . . .
H21B H 0.517795 0.575563 0.182185 0.093 Uiso 1 1 calc R U . . .
H21C H 0.483524 0.451246 0.167603 0.093 Uiso 1 1 calc R U . . .
C30 C 0.1198(9) 1.1248(13) 0.5399(8) 0.086(4) Uani 1 1 d . . . . .
H30A H 0.098022 1.067137 0.573657 0.129 Uiso 1 1 calc R U . . .
H30B H 0.087964 1.190154 0.526481 0.129 Uiso 1 1 calc R U . . .
H30C H 0.164419 1.149776 0.577252 0.129 Uiso 1 1 calc R U . . .
F2 F 0.3351(13) 0.321(3) 0.397(2) 0.133(11) Uani 0.57(3) 1 d . . P A 1
F1 F 0.4332(15) 0.309(2) 0.3438(15) 0.119(8) Uani 0.57(3) 1 d . . P A 1
C32 C 0.4067(15) 0.319(2) 0.422(2) 0.068(6) Uani 0.57(3) 1 d . . P A 1
F3 F 0.4253(19) 0.4227(17) 0.455(2) 0.140(12) Uani 0.57(3) 1 d . . P A 1
F2A F 0.3561(17) 0.394(3) 0.4264(17) 0.092(8) Uani 0.43(3) 1 d . . P A 2
C32A C 0.4227(13) 0.363(3) 0.462(2) 0.048(6) Uani 0.43(3) 1 d . U P A 2
F1A F 0.4611(16) 0.379(3) 0.394(2) 0.108(10) Uani 0.43(3) 1 d . . P A 2
F3A F 0.4448(13) 0.4345(14) 0.530(2) 0.097(8) Uani 0.43(3) 1 d . . P A 2
O3A O 0.3820(19) 0.215(3) 0.564(2) 0.059(6) Uani 0.43(3) 1 d . . P A 2
O2A O 0.3981(16) 0.153(4) 0.418(2) 0.087(10) Uani 0.43(3) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N3 2.123(6) . ?
Ru1 N1 2.090(6) . ?
Ru1 N2 2.067(6) . ?
Ru1 C22 2.255(6) . ?
Ru1 C26 2.192(7) . ?
Ru1 C23 2.201(7) . ?
Ru1 C25 2.208(7) . ?
Ru1 C24 2.166(7) . ?
Ru1 C27 2.246(6) . ?
S1 O1 1.424(8) . ?
S1 O2 1.411(17) . ?
S1 O3 1.44(3) . ?
S1 C32 1.72(2) . ?
S1 C32A 1.87(3) . ?
S1 O3A 1.45(3) . ?
S1 O2A 1.42(3) . ?
N3 C15 1.419(9) . ?
N3 C16 1.362(10) . ?
N1 C9 1.368(9) . ?
N1 C1 1.338(10) . ?
N2 C10 1.424(11) . ?
N2 C8 1.392(9) . ?
N4 C18 1.348(11) . ?
N4 C19 1.351(11) . ?
N4 C21 1.476(10) . ?
C9 C4 1.418(10) . ?
C9 C8 1.417(10) . ?
C22 C23 1.417(11) . ?
C22 C27 1.409(11) . ?
C22 C28 1.515(11) . ?
C26 H26 0.93 . ?
C26 C25 1.419(11) . ?
C26 C27 1.436(11) . ?
C10 C15 1.417(11) . ?
C10 C11 1.396(11) . ?
C23 H23 0.93 . ?
C23 C24 1.411(12) . ?
C15 C14 1.382(11) . ?
C25 C24 1.428(11) . ?
C25 C29 1.509(10) . ?
C17 H17 0.93 . ?
C17 C18 1.361(10) . ?
C17 C16 1.412(10) . ?
C24 H24 0.93 . ?
C18 H18 0.93 . ?
C4 C5 1.420(12) . ?
C4 C3 1.410(13) . ?
C16 C20 1.418(10) . ?
C8 C7 1.394(10) . ?
C19 H19 0.93 . ?
C19 C20 1.351(11) . ?
C27 H27 0.93 . ?
C14 H14 0.93 . ?
C14 C13 1.391(11) . ?
C1 H1 0.93 . ?
C1 C2 1.401(11) . ?
C20 H20 0.93 . ?
C6 H6 0.93 . ?
C6 C5 1.369(14) . ?
C6 C7 1.416(12) . ?
C5 H5 0.93 . ?
C7 H7 0.93 . ?
C11 H11 0.93 . ?
C11 C12 1.392(14) . ?
C2 H2 0.93 . ?
C2 C3 1.373(13) . ?
C12 H12 0.93 . ?
C12 C13 1.361(14) . ?
C13 H13 0.93 . ?
C29 H29 0.98 . ?
C29 C31 1.515(15) . ?
C29 C30 1.530(13) . ?
C3 H3 0.93 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
F2 C32 1.34(3) . ?
F1 C32 1.33(3) . ?
C32 F3 1.31(3) . ?
F2A C32A 1.32(4) . ?
C32A F1A 1.35(3) . ?
C32A F3A 1.29(4) . ?

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
N3 Ru1 C22 92.5(2) . . ?
N3 Ru1 C26 153.0(2) . . ?
N3 Ru1 C23 94.7(3) . . ?
N3 Ru1 C25 160.3(3) . . ?
N3 Ru1 C24 122.2(3) . . ?
N3 Ru1 C27 115.9(3) . . ?
N1 Ru1 N3 93.4(2) . . ?
N1 Ru1 C22 135.8(3) . . ?
N1 Ru1 C26 90.2(2) . . ?
N1 Ru1 C23 169.5(3) . . ?
N1 Ru1 C25 104.5(3) . . ?
N1 Ru1 C24 139.3(3) . . ?
N1 Ru1 C27 103.7(2) . . ?
N2 Ru1 N3 75.7(2) . . ?
N2 Ru1 N1 78.6(2) . . ?
N2 Ru1 C22 144.9(3) . . ?
N2 Ru1 C26 131.1(3) . . ?
N2 Ru1 C23 110.0(3) . . ?
N2 Ru1 C25 99.3(3) . . ?
N2 Ru1 C24 90.9(3) . . ?
N2 Ru1 C27 167.7(3) . . ?
C26 Ru1 C22 66.9(3) . . ?
C26 Ru1 C23 79.5(3) . . ?
C26 Ru1 C25 37.6(3) . . ?
C26 Ru1 C27 37.7(3) . . ?
C23 Ru1 C22 37.1(3) . . ?
C23 Ru1 C25 68.7(3) . . ?
C23 Ru1 C27 66.6(3) . . ?
C25 Ru1 C22 80.6(3) . . ?
C25 Ru1 C27 68.4(3) . . ?
C24 Ru1 C22 67.3(3) . . ?
C24 Ru1 C26 67.4(3) . . ?
C24 Ru1 C23 37.7(3) . . ?
C24 Ru1 C25 38.1(3) . . ?
C24 Ru1 C27 79.5(3) . . ?
C27 Ru1 C22 36.5(3) . . ?
O1 S1 O3 105.9(12) . . ?
O1 S1 C32 110.1(10) . . ?
O1 S1 C32A 99.0(9) . . ?
O1 S1 O3A 128.2(13) . . ?
O2 S1 O1 107.4(10) . . ?
O2 S1 O3 118.6(15) . . ?
O2 S1 C32 104.1(12) . . ?
O3 S1 C32 110.5(14) . . ?
O3A S1 C32A 95.7(15) . . ?
O2A S1 O1 118.2(13) . . ?
O2A S1 C32A 99.6(19) . . ?
O2A S1 O3A 107.7(17) . . ?
C15 N3 Ru1 108.3(5) . . ?
C16 N3 Ru1 128.6(5) . . ?
C16 N3 C15 123.0(6) . . ?
C9 N1 Ru1 114.3(5) . . ?
C1 N1 Ru1 126.1(5) . . ?
C1 N1 C9 119.1(6) . . ?
C10 N2 Ru1 108.3(5) . . ?
C8 N2 Ru1 114.4(5) . . ?
C8 N2 C10 115.6(6) . . ?
C18 N4 C19 118.7(7) . . ?
C18 N4 C21 121.4(7) . . ?
C19 N4 C21 119.8(7) . . ?
N1 C9 C4 121.7(7) . . ?
N1 C9 C8 116.2(6) . . ?
C8 C9 C4 122.0(7) . . ?
C23 C22 Ru1 69.4(4) . . ?
C23 C22 C28 118.9(7) . . ?
C27 C22 Ru1 71.4(4) . . ?
C27 C22 C23 119.6(7) . . ?
C27 C22 C28 121.4(7) . . ?
C28 C22 Ru1 129.2(5) . . ?
Ru1 C26 H26 128.8 . . ?
C25 C26 Ru1 71.8(4) . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(7) . . ?
C27 C26 Ru1 73.2(4) . . ?
C27 C26 H26 118.7 . . ?
C15 C10 N2 114.9(6) . . ?
C11 C10 N2 124.9(8) . . ?
C11 C10 C15 120.2(8) . . ?
Ru1 C23 H23 129.1 . . ?
C22 C23 Ru1 73.5(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 Ru1 69.8(4) . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C10 C15 N3 113.1(7) . . ?
C14 C15 N3 127.3(7) . . ?
C14 C15 C10 119.3(7) . . ?
C26 C25 Ru1 70.6(4) . . ?
C26 C25 C24 116.1(7) . . ?
C26 C25 C29 124.0(8) . . ?
C24 C25 Ru1 69.4(4) . . ?
C24 C25 C29 119.8(8) . . ?
C29 C25 Ru1 130.1(5) . . ?
C18 C17 H17 120 . . ?
C18 C17 C16 120.0(7) . . ?
C16 C17 H17 120 . . ?
Ru1 C24 H24 128.5 . . ?
C23 C24 Ru1 72.5(4) . . ?
C23 C24 C25 122.3(7) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 Ru1 72.5(4) . . ?
C25 C24 H24 118.8 . . ?
N4 C18 C17 122.7(7) . . ?
N4 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C9 C4 C5 118.2(7) . . ?
C3 C4 C9 117.4(7) . . ?
C3 C4 C5 124.4(7) . . ?
N3 C16 C17 124.7(7) . . ?
N3 C16 C20 119.9(6) . . ?
C17 C16 C20 115.5(7) . . ?
N2 C8 C9 115.6(6) . . ?
N2 C8 C7 126.3(7) . . ?
C7 C8 C9 118.1(7) . . ?
N4 C19 H19 119.2 . . ?
C20 C19 N4 121.5(8) . . ?
C20 C19 H19 119.2 . . ?
Ru1 C27 H27 131 . . ?
C22 C27 Ru1 72.1(4) . . ?
C22 C27 C26 119.1(7) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 Ru1 69.1(4) . . ?
C26 C27 H27 120.4 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.5(8) . . ?
C13 C14 H14 120.2 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(7) . . ?
C2 C1 H1 118.8 . . ?
C16 C20 H20 119.3 . . ?
C19 C20 C16 121.4(7) . . ?
C19 C20 H20 119.3 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.7(7) . . ?
C7 C6 H6 118.6 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 H5 120.4 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 H12 119.6 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
C25 C29 H29 107.9 . . ?
C25 C29 C31 113.4(8) . . ?
C25 C29 C30 109.6(7) . . ?
C31 C29 H29 107.9 . . ?
C31 C29 C30 109.9(9) . . ?
C30 C29 H29 107.9 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C32 S1 110.6(16) . . ?
F1 C32 S1 113.5(17) . . ?
F1 C32 F2 107(3) . . ?
F3 C32 S1 114(2) . . ?
F3 C32 F2 106(2) . . ?
F3 C32 F1 106(2) . . ?
F2A C32A S1 114(3) . . ?
F2A C32A F1A 106(2) . . ?
F1A C32A S1 108(2) . . ?
F3A C32A S1 112.1(18) . . ?
F3A C32A F2A 106(3) . . ?
F3A C32A F1A 110(3) . . ?

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 N3 C15 C10 29.3(7) . . . . ?
Ru1 N3 C15 C14 -143.9(6) . . . . ?
Ru1 N3 C16 C17 -170.1(5) . . . . ?
Ru1 N3 C16 C20 9.1(9) . . . . ?
Ru1 N1 C9 C4 175.2(5) . . . . ?
Ru1 N1 C9 C8 -7.6(8) . . . . ?
Ru1 N1 C1 C2 -170.6(6) . . . . ?
Ru1 N2 C10 C15 -33.3(7) . . . . ?
Ru1 N2 C10 C11 144.9(7) . . . . ?
Ru1 N2 C8 C9 -8.2(8) . . . . ?
Ru1 N2 C8 C7 172.2(6) . . . . ?
Ru1 C22 C23 C24 -54.0(6) . . . . ?
Ru1 C22 C27 C26 52.4(5) . . . . ?
Ru1 C26 C25 C24 53.9(6) . . . . ?
Ru1 C26 C25 C29 -125.9(7) . . . . ?
Ru1 C26 C27 C22 -53.8(5) . . . . ?
Ru1 C23 C24 C25 -55.1(6) . . . . ?
Ru1 C25 C24 C23 55.1(6) . . . . ?
Ru1 C25 C29 C31 -65.0(11) . . . . ?
Ru1 C25 C29 C30 171.8(9) . . . . ?
N3 C15 C14 C13 175.6(7) . . . . ?
N3 C16 C20 C19 177.3(7) . . . . ?
N1 C9 C4 C5 173.7(6) . . . . ?
N1 C9 C4 C3 -4.4(10) . . . . ?
N1 C9 C8 N2 10.5(9) . . . . ?
N1 C9 C8 C7 -169.9(6) . . . . ?
N1 C1 C2 C3 -2.8(13) . . . . ?
N2 C10 C15 N3 2.0(9) . . . . ?
N2 C10 C15 C14 175.8(6) . . . . ?
N2 C10 C11 C12 -177.6(7) . . . . ?
N2 C8 C7 C6 173.8(7) . . . . ?
N4 C19 C20 C16 1.5(12) . . . . ?
C9 N1 C1 C2 1.5(11) . . . . ?
C9 C4 C5 C6 -2.3(11) . . . . ?
C9 C4 C3 C2 3.2(11) . . . . ?
C9 C8 C7 C6 -5.7(11) . . . . ?
C22 C23 C24 Ru1 55.7(6) . . . . ?
C22 C23 C24 C25 0.6(11) . . . . ?
C26 C25 C24 Ru1 -54.5(5) . . . . ?
C26 C25 C24 C23 0.6(10) . . . . ?
C26 C25 C29 C31 27.5(11) . . . . ?
C26 C25 C29 C30 -95.7(11) . . . . ?
C10 N2 C8 C9 -135.1(7) . . . . ?
C10 N2 C8 C7 45.3(10) . . . . ?
C10 C15 C14 C13 2.8(10) . . . . ?
C10 C11 C12 C13 1.2(13) . . . . ?
O1 S1 C32 F2 177(2) . . . . ?
O1 S1 C32 F1 57(2) . . . . ?
O1 S1 C32 F3 -64(2) . . . . ?
O1 S1 C32A F2A 173(2) . . . . ?
O1 S1 C32A F1A 56(2) . . . . ?
O1 S1 C32A F3A -65(2) . . . . ?
C23 C22 C27 Ru1 -51.8(5) . . . . ?
C23 C22 C27 C26 0.6(9) . . . . ?
C15 N3 C16 C17 5.7(10) . . . . ?
C15 N3 C16 C20 -175.2(6) . . . . ?
C15 C10 C11 C12 0.5(12) . . . . ?
C15 C14 C13 C12 -1.1(12) . . . . ?
C25 C26 C27 Ru1 54.5(6) . . . . ?
C25 C26 C27 C22 0.7(9) . . . . ?
C17 C16 C20 C19 -3.4(10) . . . . ?
C24 C25 C29 C31 -152.3(8) . . . . ?
C24 C25 C29 C30 84.5(12) . . . . ?
C18 N4 C19 C20 0.8(12) . . . . ?
C18 C17 C16 N3 -177.6(6) . . . . ?
C18 C17 C16 C20 3.2(10) . . . . ?
C4 C9 C8 N2 -172.3(6) . . . . ?
C4 C9 C8 C7 7.3(11) . . . . ?
C16 N3 C15 C10 -147.2(6) . . . . ?
C16 N3 C15 C14 39.6(10) . . . . ?
C16 C17 C18 N4 -1.1(11) . . . . ?
C8 N2 C10 C15 96.6(7) . . . . ?
C8 N2 C10 C11 -85.2(9) . . . . ?
C8 C9 C4 C5 -3.3(10) . . . . ?
C8 C9 C4 C3 178.5(7) . . . . ?
C19 N4 C18 C17 -1.1(11) . . . . ?
C27 C22 C23 Ru1 52.8(5) . . . . ?
C27 C22 C23 C24 -1.2(9) . . . . ?
C27 C26 C25 Ru1 -55.1(6) . . . . ?
C27 C26 C25 C24 -1.2(10) . . . . ?
C27 C26 C25 C29 178.9(7) . . . . ?
C1 N1 C9 C4 2.1(10) . . . . ?
C1 N1 C9 C8 179.3(6) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
C5 C4 C3 C2 -174.9(8) . . . . ?
C5 C6 C7 C8 0.3(12) . . . . ?
C7 C6 C5 C4 3.8(12) . . . . ?
C11 C10 C15 N3 -176.3(7) . . . . ?
C11 C10 C15 C14 -2.5(11) . . . . ?
C11 C12 C13 C14 -0.9(13) . . . . ?
O2 S1 C32 F2 62(2) . . . . ?
O2 S1 C32 F1 -58(2) . . . . ?
O2 S1 C32 F3 -179(2) . . . . ?
O3 S1 C32 F2 -66(3) . . . . ?
O3 S1 C32 F1 174(2) . . . . ?
O3 S1 C32 F3 53(3) . . . . ?
C29 C25 C24 Ru1 125.3(6) . . . . ?
C29 C25 C24 C23 -179.6(7) . . . . ?
C3 C4 C5 C6 175.8(8) . . . . ?
C28 C22 C23 Ru1 -124.4(6) . . . . ?
C28 C22 C23 C24 -178.3(7) . . . . ?
C28 C22 C27 Ru1 125.2(6) . . . . ?
C28 C22 C27 C26 177.7(6) . . . . ?
C21 N4 C18 C17 177.7(8) . . . . ?
C21 N4 C19 C20 -178.0(8) . . . . ?
O3A S1 C32A F2A -57(2) . . . . ?
O3A S1 C32A F1A -174(2) . . . . ?
O3A S1 C32A F3A 65(2) . . . . ?
O2A S1 C32A F2A 53(3) . . . . ?
O2A S1 C32A F1A -65(3) . . . . ?
O2A S1 C32A F3A 174(2) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_21MA042_PK340
_database_code_depnum_ccdc_archive 'CCDC 2251208'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern
Switzerland
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C31 H32 N4 Ru, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C32 H34 Cl2 F12 N4 P2 Ru'
_chemical_formula_weight         936.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.26618(17)
_cell_length_b                   10.02851(8)
_cell_length_c                   20.44489(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.7636(9)
_cell_angle_gamma                90
_cell_volume                     4067.94(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    25476
_cell_measurement_theta_min      2.023
_cell_measurement_theta_max      27.844

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0606
-1 -1 -1 0.1073
1 1 1 0.1201
0 -1 -1 0.1027
1 0 -1 0.1068
-1 0 1 0.1209
-1 1 1 0.0892
1 -1 -1 0.1271
0 -1 0 0.1108
0 1 0 0.1285
-1 -1 1 0.1537
1 -1 0 0.1137
0 1 -1 0.1321
1 -1 1 0.1193
-1 1 -1 0.0861
-1 0 0 0.086
1 0 0 0.1047
-1 0 -1 0.0402
1 0 1 0.0553
-10 -7 -21 0.0586
1 3 28 0.0798
-25 7 8 0.0956
-18 11 3 0.0902
-9 5 -23 0.0561
6 -6 24 0.095
4 -2 27 0.07

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
0.0012 -0.0004 -0.998 0.0019 0.0336 -0.011
-0.996 -1.0001 -0.9974 -0.0281 0.0646 0.0554
0.996 1.0001 0.9974 0.0281 -0.0646 -0.0554
0.0031 -1.0001 -0.9968 -0.0514 0.0507 0.0322
1.0002 -0.0003 -0.9974 -0.0214 0.0197 -0.0342
-1.0002 0.0003 0.9974 0.0214 -0.0197 0.0342
-1.0021 1 0.9963 0.0747 -0.0368 -0.009
1.0021 -1 -0.9963 -0.0747 0.0368 0.009
0.0019 -0.9997 0.0012 -0.0533 0.0171 0.0432
-0.0019 0.9997 -0.0012 0.0533 -0.0171 -0.0432
-0.9983 -0.9994 0.9986 -0.0319 -0.0025 0.0773
1.001 -0.9996 0.0017 -0.0766 0.0032 0.02
-0.0007 0.9993 -0.9992 0.0552 0.0164 -0.0541
0.9998 -0.9993 0.9997 -0.0785 -0.0303 0.0309
-0.9998 0.9993 -0.9997 0.0785 0.0303 -0.0309
-0.9991 -0.0001 -0.0006 0.0233 0.0139 0.0232
0.9991 0.0001 0.0006 -0.0233 -0.0139 -0.0232
-0.9979 -0.0004 -0.9986 0.0252 0.0475 0.0123
0.9979 0.0004 0.9986 -0.0252 -0.0475 -0.0123
-10.221 -6.6634 -20.6531 -0.0761 0.9512 0.2991
0.529 2.7033 27.5916 0.0778 -0.9818 0.1734
-25.1525 6.5717 7.7442 0.9224 -0.024 0.3855
-17.9911 10.9645 2.578 0.9993 -0.0253 -0.0274
-8.8467 4.7328 -23.3033 0.5043 0.8252 -0.2544
6.3052 -5.5082 23.9443 -0.4875 -0.7981 0.354
3.8504 -1.5154 27.0144 -0.2234 -0.936 0.2722


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.86403
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.938
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.138
_oxdiff_exptl_absorpt_empirical_full_min 0.84

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0965
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.023351
_diffrn_orient_matrix_ub_12      0.0532832
_diffrn_orient_matrix_ub_13      -0.0019523
_diffrn_orient_matrix_ub_21      -0.0138926
_diffrn_orient_matrix_ub_22      -0.0171971
_diffrn_orient_matrix_ub_23      -0.0336311
_diffrn_orient_matrix_ub_31      -0.0232449
_diffrn_orient_matrix_ub_32      -0.0432207
_diffrn_orient_matrix_ub_33      0.0109639
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_number            49828
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             8903
_reflns_number_gt                7760
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 122.00   1.00   25.00    --   27.49 178.00 -30.00   83
  2  ω    -16.00  42.00   1.00   25.00    --   27.49  77.00  30.00   58
  3  ω    -15.00  83.00   1.00   25.00    --   27.49 -99.00  90.00   98
  4  ω    -16.00  42.00   1.00   25.00    --   27.49  77.00  90.00   58
  5  ω     39.00 122.00   1.00   25.00    --   27.49 178.00-120.00   83
  6  ω    -49.00  65.00   1.00   25.00    --   27.49 -57.00 -90.00  114
  7  ω    -57.00 115.00   1.00   25.00    --   27.49  19.00 -90.00  172
  8  ω    -16.00  15.00   1.00   25.00    --   27.49  77.00-120.00   31
  9  ω    -28.00 109.00   1.00   25.00    --   27.49  38.00  30.00  137
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+5.1184P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8903
_refine_ls_number_parameters     533
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.066
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl2: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
        0.008 within 1.7A
Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
        3. Others
 Sof(H32C)=Sof(H32D)=Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(F11A)=Sof(F12A)=Sof(F10A)=Sof(F9A)=1-FVAR(2)
 Sof(F12)=Sof(F11)=Sof(F9)=Sof(F10)=FVAR(2)
        4.a Ternary CH refined with riding coordinates:
 C29(H29)
        4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32(H32C,H32D)
        4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C14(H14), C11(H11), C27(H27), C1(H1), C24(H24), C23(H23), C17(H17),
 C12(H12), C20(H20), C7(H7), C5(H5), C19(H19), C18(H18), C3(H3), C2(H2A),
 C13(H13), C6(H6)
        4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C31(H31A,H31B,
 H31C)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'

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 0.80585(2) 0.63399(2) 0.57631(2) 0.02268(6) Uani 1 1 d . . . . .
P2 P 0.90578(4) 0.63116(7) 0.36696(3) 0.03356(15) Uani 1 1 d . . . . .
P1 P 0.59029(4) 0.37119(7) 0.69319(4) 0.03665(15) Uani 1 1 d . . . . .
Cl1 Cl 0.78938(4) 0.30892(9) 0.78617(5) 0.0586(2) Uani 1 1 d . . . . .
Cl2 Cl 0.92350(8) 0.4046(2) 0.84238(13) 0.0649(6) Uani 0.815(8) 1 d . U P A 1
F2 F 0.62843(9) 0.29881(18) 0.75992(9) 0.0504(4) Uani 1 1 d . . . . .
F8 F 0.83309(8) 0.61733(18) 0.38659(9) 0.0476(4) Uani 1 1 d . . . . .
F7 F 0.97809(9) 0.64468(18) 0.34951(11) 0.0568(5) Uani 1 1 d . . . . .
F12 F 0.9241(6) 0.4844(8) 0.3948(6) 0.058(2) Uani 0.69(5) 1 d . . P B 1
F5 F 0.65208(10) 0.4725(2) 0.69908(10) 0.0641(5) Uani 1 1 d . . . . .
N2 N 0.82072(10) 0.7808(2) 0.50531(10) 0.0257(4) Uani 1 1 d . . . . .
F1 F 0.55354(11) 0.4437(2) 0.62680(10) 0.0759(7) Uani 1 1 d . . . . .
F11 F 0.9350(6) 0.6847(12) 0.4430(5) 0.0563(17) Uani 0.69(5) 1 d . . P B 1
N1 N 0.70578(10) 0.67353(19) 0.53033(10) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.80197(9) 0.81543(19) 0.62782(9) 0.0250(4) Uani 1 1 d . . . . .
F4 F 0.55705(11) 0.4703(2) 0.73762(11) 0.0705(6) Uani 1 1 d . . . . .
F9 F 0.8773(7) 0.574(2) 0.2958(8) 0.072(3) Uani 0.69(5) 1 d . . P B 1
F10 F 0.8915(7) 0.7782(8) 0.3449(7) 0.067(2) Uani 0.69(5) 1 d . . P B 1
F6 F 0.62587(15) 0.2747(2) 0.65065(11) 0.0882(8) Uani 1 1 d . . . . .
F3 F 0.52921(11) 0.2716(2) 0.68877(11) 0.0823(7) Uani 1 1 d . . . . .
N4 N 0.66686(12) 0.9074(2) 0.74941(13) 0.0428(6) Uani 1 1 d . . . . .
C10 C 0.85724(11) 0.8917(2) 0.54306(12) 0.0267(5) Uani 1 1 d . . . . .
C15 C 0.84548(11) 0.9096(2) 0.60711(12) 0.0262(5) Uani 1 1 d . . . . .
C26 C 0.85524(12) 0.4669(2) 0.53529(12) 0.0297(5) Uani 1 1 d . . . . .
H26 H 0.861485 0.451715 0.491085 0.036 Uiso 1 1 calc R U . . .
C8 C 0.75615(12) 0.8222(2) 0.46385(11) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.88128(12) 1.0097(3) 0.64678(13) 0.0329(5) Uani 1 1 d . . . . .
H14 H 0.875947 1.021679 0.691499 0.04 Uiso 1 1 calc R U . . .
C11 C 0.90154(12) 0.9714(3) 0.51719(13) 0.0341(5) Uani 1 1 d . . . . .
H11 H 0.909161 0.955977 0.473489 0.041 Uiso 1 1 calc R U . . .
C27 C 0.90447(12) 0.5404(2) 0.58073(12) 0.0297(5) Uani 1 1 d . . . . .
H27 H 0.942884 0.573728 0.566076 0.036 Uiso 1 1 calc R U . . .
C16 C 0.75897(11) 0.8490(2) 0.66733(11) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.65074(12) 0.6170(2) 0.54386(13) 0.0319(5) Uani 1 1 d . . . . .
H1 H 0.655763 0.554634 0.579504 0.038 Uiso 1 1 calc R U . . .
C9 C 0.69821(12) 0.7650(2) 0.47919(11) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.79745(12) 0.4163(2) 0.55481(12) 0.0291(5) Uani 1 1 d . . . . .
C29 C 0.74257(13) 0.3401(3) 0.50757(13) 0.0348(5) Uani 1 1 d . . . . .
H29 H 0.698253 0.379844 0.511368 0.042 Uiso 1 1 calc R U . . .
C24 C 0.79023(12) 0.4420(2) 0.62196(12) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.751663 0.409434 0.636582 0.035 Uiso 1 1 calc R U . . .
C23 C 0.83888(12) 0.5143(2) 0.66634(12) 0.0309(5) Uani 1 1 d . . . . .
H23 H 0.83274 0.53006 0.710528 0.037 Uiso 1 1 calc R U . . .
C17 C 0.74467(13) 0.9810(2) 0.68527(12) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.767106 1.053606 0.669361 0.038 Uiso 1 1 calc R U . . .
C4 C 0.63362(13) 0.7990(3) 0.44116(13) 0.0364(6) Uani 1 1 d . . . . .
C12 C 0.93459(13) 1.0740(3) 0.55608(14) 0.0389(6) Uani 1 1 d . . . . .
H12 H 0.963826 1.131827 0.538531 0.047 Uiso 1 1 calc R U . . .
C20 C 0.72139(12) 0.7489(3) 0.69268(13) 0.0318(5) Uani 1 1 d . . . . .
H20 H 0.726907 0.658279 0.681421 0.038 Uiso 1 1 calc R U . . .
C22 C 0.89778(12) 0.5649(3) 0.64631(12) 0.0307(5) Uani 1 1 d . . . . .
C7 C 0.75160(14) 0.9109(3) 0.41235(13) 0.0364(6) Uani 1 1 d . . . . .
H7 H 0.791257 0.948449 0.401971 0.044 Uiso 1 1 calc R U . . .
C5 C 0.63019(15) 0.8923(3) 0.38870(14) 0.0437(7) Uani 1 1 d . . . . .
H5 H 0.58758 0.917767 0.362965 0.052 Uiso 1 1 calc R U . . .
C19 C 0.67777(14) 0.7800(3) 0.73263(15) 0.0411(6) Uani 1 1 d . . . . .
H19 H 0.654159 0.710212 0.749331 0.049 Uiso 1 1 calc R U . . .
C18 C 0.69964(14) 1.0059(3) 0.72464(14) 0.0383(6) Uani 1 1 d . . . . .
H18 H 0.69099 1.09572 0.735041 0.046 Uiso 1 1 calc R U . . .
C3 C 0.57716(13) 0.7356(3) 0.45739(15) 0.0431(7) Uani 1 1 d . . . . .
H3 H 0.533189 0.75597 0.433062 0.052 Uiso 1 1 calc R U . . .
C2 C 0.58560(13) 0.6452(3) 0.50788(15) 0.0397(6) Uani 1 1 d . . . . .
H2A H 0.547676 0.601481 0.518764 0.048 Uiso 1 1 calc R U . . .
C13 C 0.92482(13) 1.0918(3) 0.62050(14) 0.0381(6) Uani 1 1 d . . . . .
H13 H 0.948194 1.161247 0.647257 0.046 Uiso 1 1 calc R U . . .
C6 C 0.68777(15) 0.9461(3) 0.37476(14) 0.0442(7) Uani 1 1 d . . . . .
H6 H 0.684675 1.008244 0.339183 0.053 Uiso 1 1 calc R U . . .
C28 C 0.94881(14) 0.6455(3) 0.69390(14) 0.0418(6) Uani 1 1 d . . . . .
H28A H 0.97179 0.706731 0.668589 0.063 Uiso 1 1 calc R U . . .
H28B H 0.981933 0.585494 0.720575 0.063 Uiso 1 1 calc R U . . .
H28C H 0.926 0.696706 0.723586 0.063 Uiso 1 1 calc R U . . .
C30 C 0.74260(19) 0.1962(3) 0.5298(2) 0.0646(10) Uani 1 1 d . . . . .
H30A H 0.785471 0.154342 0.526349 0.097 Uiso 1 1 calc R U . . .
H30B H 0.70541 0.148463 0.50109 0.097 Uiso 1 1 calc R U . . .
H30C H 0.736939 0.192505 0.576195 0.097 Uiso 1 1 calc R U . . .
C32 C 0.87577(18) 0.2736(3) 0.8012(2) 0.0661(10) Uani 1 1 d . . . . .
H32A H 0.884834 0.191721 0.828582 0.079 Uiso 0.815(8) 1 calc R U P A 1
H32B H 0.889453 0.256673 0.758102 0.079 Uiso 0.815(8) 1 calc R U P A 1
H32C H 0.882118 0.176027 0.806554 0.079 Uiso 0.185(8) 1 calc R U P A 2
H32D H 0.893735 0.300922 0.76165 0.079 Uiso 0.185(8) 1 calc R U P A 2
C21 C 0.6193(2) 0.9398(4) 0.7932(2) 0.0681(11) Uani 1 1 d . . . . .
H21A H 0.593179 0.86015 0.799296 0.102 Uiso 1 1 calc R U . . .
H21B H 0.588606 1.010538 0.77257 0.102 Uiso 1 1 calc R U . . .
H21C H 0.644528 0.970196 0.836695 0.102 Uiso 1 1 calc R U . . .
C31 C 0.7483(2) 0.3491(5) 0.43554(17) 0.0873(16) Uani 1 1 d . . . . .
H31A H 0.744869 0.442561 0.421282 0.131 Uiso 1 1 calc R U . . .
H31B H 0.711957 0.297518 0.407905 0.131 Uiso 1 1 calc R U . . .
H31C H 0.791965 0.313011 0.430472 0.131 Uiso 1 1 calc R U . . .
H2 H 0.8408(13) 0.750(3) 0.4809(13) 0.022(7) Uiso 1 1 d . . . . .
Cl2A Cl 0.9223(4) 0.3531(14) 0.8719(8) 0.084(3) Uani 0.185(8) 1 d . U P A 2
F11A F 0.9278(15) 0.720(5) 0.429(2) 0.077(8) Uani 0.31(5) 1 d . . P B 2
F12A F 0.9289(10) 0.499(3) 0.4053(13) 0.056(5) Uani 0.31(5) 1 d . . P B 2
F10A F 0.8718(17) 0.761(3) 0.322(2) 0.088(7) Uani 0.31(5) 1 d . . P B 2
F9A F 0.878(2) 0.547(5) 0.302(2) 0.077(9) Uani 0.31(5) 1 d . . P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.132(2) . ?
Ru1 N1 2.0921(19) . ?
Ru1 N3 2.1118(19) . ?
Ru1 C26 2.204(2) . ?
Ru1 C27 2.193(2) . ?
Ru1 C25 2.227(2) . ?
Ru1 C24 2.190(2) . ?
Ru1 C23 2.185(2) . ?
Ru1 C22 2.216(2) . ?
P2 F8 1.6098(17) . ?
P2 F7 1.5832(18) . ?
P2 F12 1.595(9) . ?
P2 F11 1.637(12) . ?
P2 F9 1.562(14) . ?
P2 F10 1.552(9) . ?
P2 F11A 1.54(3) . ?
P2 F12A 1.56(2) . ?
P2 F10A 1.66(2) . ?
P2 F9A 1.57(3) . ?
P1 F2 1.5987(18) . ?
P1 F5 1.5978(18) . ?
P1 F1 1.585(2) . ?
P1 F4 1.586(2) . ?
P1 F6 1.571(2) . ?
P1 F3 1.579(2) . ?
Cl1 C32 1.751(4) . ?
Cl2 C32 1.743(4) . ?
N2 C10 1.466(3) . ?
N2 C8 1.467(3) . ?
N2 H2 0.77(3) . ?
N1 C1 1.329(3) . ?
N1 C9 1.376(3) . ?
N3 C15 1.414(3) . ?
N3 C16 1.346(3) . ?
N4 C19 1.352(4) . ?
N4 C18 1.346(4) . ?
N4 C21 1.479(4) . ?
C10 C15 1.390(3) . ?
C10 C11 1.385(3) . ?
C15 C14 1.397(3) . ?
C26 H26 0.95 . ?
C26 C27 1.423(3) . ?
C26 C25 1.407(3) . ?
C8 C9 1.399(3) . ?
C8 C7 1.367(3) . ?
C14 H14 0.95 . ?
C14 C13 1.393(4) . ?
C11 H11 0.95 . ?
C11 C12 1.387(4) . ?
C27 H27 0.95 . ?
C27 C22 1.397(3) . ?
C16 C17 1.420(3) . ?
C16 C20 1.420(3) . ?
C1 H1 0.95 . ?
C1 C2 1.403(4) . ?
C9 C4 1.421(3) . ?
C25 C29 1.522(3) . ?
C25 C24 1.433(3) . ?
C29 H29 1 . ?
C29 C30 1.513(4) . ?
C29 C31 1.504(4) . ?
C24 H24 0.95 . ?
C24 C23 1.399(4) . ?
C23 H23 0.95 . ?
C23 C22 1.432(3) . ?
C17 H17 0.95 . ?
C17 C18 1.357(3) . ?
C4 C5 1.414(4) . ?
C4 C3 1.407(4) . ?
C12 H12 0.95 . ?
C12 C13 1.383(4) . ?
C20 H20 0.95 . ?
C20 C19 1.357(4) . ?
C22 C28 1.503(4) . ?
C7 H7 0.95 . ?
C7 C6 1.409(4) . ?
C5 H5 0.95 . ?
C5 C6 1.367(4) . ?
C19 H19 0.95 . ?
C18 H18 0.95 . ?
C3 H3 0.95 . ?
C3 C2 1.358(4) . ?
C2 H2A 0.95 . ?
C13 H13 0.95 . ?
C6 H6 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C32 H32C 0.99 . ?
C32 H32D 0.99 . ?
C32 Cl2A 1.750(9) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?

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 C26 97.35(8) . . ?
N2 Ru1 C27 93.98(8) . . ?
N2 Ru1 C25 123.95(8) . . ?
N2 Ru1 C24 161.80(9) . . ?
N2 Ru1 C23 153.06(9) . . ?
N2 Ru1 C22 116.02(8) . . ?
N1 Ru1 N2 79.73(8) . . ?
N1 Ru1 N3 85.96(7) . . ?
N1 Ru1 C26 116.56(8) . . ?
N1 Ru1 C27 153.06(8) . . ?
N1 Ru1 C25 93.96(8) . . ?
N1 Ru1 C24 98.45(8) . . ?
N1 Ru1 C23 125.81(8) . . ?
N1 Ru1 C22 163.68(8) . . ?
N3 Ru1 N2 76.66(8) . . ?
N3 Ru1 C26 155.65(8) . . ?
N3 Ru1 C27 118.32(9) . . ?
N3 Ru1 C25 159.09(8) . . ?
N3 Ru1 C24 121.43(8) . . ?
N3 Ru1 C23 95.13(8) . . ?
N3 Ru1 C22 93.38(8) . . ?
C26 Ru1 C25 37.02(9) . . ?
C26 Ru1 C22 67.73(9) . . ?
C27 Ru1 C26 37.77(9) . . ?
C27 Ru1 C25 67.73(9) . . ?
C27 Ru1 C22 36.93(9) . . ?
C24 Ru1 C26 67.05(9) . . ?
C24 Ru1 C27 79.41(9) . . ?
C24 Ru1 C25 37.86(9) . . ?
C24 Ru1 C22 68.02(9) . . ?
C23 Ru1 C26 79.51(9) . . ?
C23 Ru1 C27 67.06(9) . . ?
C23 Ru1 C25 68.02(9) . . ?
C23 Ru1 C24 37.28(9) . . ?
C23 Ru1 C22 37.96(9) . . ?
C22 Ru1 C25 80.88(9) . . ?
F8 P2 F11 87.9(5) . . ?
F8 P2 F10A 84.6(8) . . ?
F7 P2 F8 178.62(11) . . ?
F7 P2 F12 90.1(4) . . ?
F7 P2 F11 90.8(5) . . ?
F7 P2 F10A 96.3(8) . . ?
F12 P2 F8 89.4(4) . . ?
F12 P2 F11 87.2(5) . . ?
F9 P2 F8 91.0(6) . . ?
F9 P2 F7 90.3(6) . . ?
F9 P2 F12 90.4(9) . . ?
F9 P2 F11 177.4(9) . . ?
F10 P2 F8 91.6(4) . . ?
F10 P2 F7 88.8(4) . . ?
F10 P2 F12 175.6(5) . . ?
F10 P2 F11 88.5(5) . . ?
F10 P2 F9 93.9(8) . . ?
F11A P2 F8 88.3(9) . . ?
F11A P2 F7 90.6(9) . . ?
F11A P2 F12A 94.0(17) . . ?
F11A P2 F10A 91.0(12) . . ?
F11A P2 F9A 175(2) . . ?
F12A P2 F8 89.9(7) . . ?
F12A P2 F7 89.4(7) . . ?
F12A P2 F10A 172.4(13) . . ?
F12A P2 F9A 89.4(19) . . ?
F9A P2 F8 88.4(16) . . ?
F9A P2 F7 92.8(16) . . ?
F9A P2 F10A 85(2) . . ?
F5 P1 F2 89.38(10) . . ?
F1 P1 F2 179.13(12) . . ?
F1 P1 F5 89.84(11) . . ?
F1 P1 F4 91.31(13) . . ?
F4 P1 F2 89.06(11) . . ?
F4 P1 F5 88.64(12) . . ?
F6 P1 F2 89.78(12) . . ?
F6 P1 F5 89.55(14) . . ?
F6 P1 F1 89.83(14) . . ?
F6 P1 F4 177.86(15) . . ?
F6 P1 F3 91.24(15) . . ?
F3 P1 F2 89.91(11) . . ?
F3 P1 F5 178.94(13) . . ?
F3 P1 F1 90.87(12) . . ?
F3 P1 F4 90.56(14) . . ?
Ru1 N2 H2 109(2) . . ?
C10 N2 Ru1 106.98(14) . . ?
C10 N2 C8 112.60(18) . . ?
C10 N2 H2 111.9(19) . . ?
C8 N2 Ru1 110.85(14) . . ?
C8 N2 H2 105.5(19) . . ?
C1 N1 Ru1 127.10(17) . . ?
C1 N1 C9 118.3(2) . . ?
C9 N1 Ru1 114.55(15) . . ?
C15 N3 Ru1 109.70(14) . . ?
C16 N3 Ru1 127.52(15) . . ?
C16 N3 C15 122.1(2) . . ?
C19 N4 C21 121.4(3) . . ?
C18 N4 C19 118.6(2) . . ?
C18 N4 C21 119.9(3) . . ?
C15 C10 N2 115.4(2) . . ?
C11 C10 N2 122.3(2) . . ?
C11 C10 C15 122.3(2) . . ?
C10 C15 N3 115.7(2) . . ?
C10 C15 C14 118.1(2) . . ?
C14 C15 N3 126.0(2) . . ?
Ru1 C26 H26 130 . . ?
C27 C26 Ru1 70.71(13) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 Ru1 72.39(14) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C9 C8 N2 116.4(2) . . ?
C7 C8 N2 122.8(2) . . ?
C7 C8 C9 120.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
Ru1 C27 H27 129.4 . . ?
C26 C27 Ru1 71.52(13) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 Ru1 72.43(13) . . ?
C22 C27 C26 121.7(2) . . ?
C22 C27 H27 119.1 . . ?
N3 C16 C17 125.4(2) . . ?
N3 C16 C20 120.2(2) . . ?
C17 C16 C20 114.3(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
N1 C9 C8 118.4(2) . . ?
N1 C9 C4 121.6(2) . . ?
C8 C9 C4 120.0(2) . . ?
C26 C25 Ru1 70.59(14) . . ?
C26 C25 C29 123.0(2) . . ?
C26 C25 C24 117.4(2) . . ?
C29 C25 Ru1 129.35(17) . . ?
C24 C25 Ru1 69.68(13) . . ?
C24 C25 C29 119.6(2) . . ?
C25 C29 H29 107.6 . . ?
C30 C29 C25 109.5(2) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 C25 113.5(2) . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 110.8(3) . . ?
Ru1 C24 H24 129.5 . . ?
C25 C24 Ru1 72.46(13) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 Ru1 71.16(14) . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
Ru1 C23 H23 129.3 . . ?
C24 C23 Ru1 71.56(13) . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.1(2) . . ?
C22 C23 Ru1 72.20(13) . . ?
C22 C23 H23 119.4 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C5 C4 C9 118.1(3) . . ?
C3 C4 C9 117.7(2) . . ?
C3 C4 C5 124.2(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C16 C20 H20 119.3 . . ?
C19 C20 C16 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C27 C22 Ru1 70.63(13) . . ?
C27 C22 C23 117.5(2) . . ?
C27 C22 C28 121.8(2) . . ?
C23 C22 Ru1 69.84(13) . . ?
C23 C22 C28 120.6(2) . . ?
C28 C22 Ru1 128.85(18) . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
N4 C19 C20 122.0(2) . . ?
N4 C19 H19 119 . . ?
C20 C19 H19 119 . . ?
N4 C18 C17 122.1(2) . . ?
N4 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C4 C3 H3 120 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.3 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl1 C32 H32A 109.3 . . ?
Cl1 C32 H32B 109.3 . . ?
Cl1 C32 H32C 108.8 . . ?
Cl1 C32 H32D 108.8 . . ?
Cl2 C32 Cl1 111.6(2) . . ?
Cl2 C32 H32A 109.3 . . ?
Cl2 C32 H32B 109.3 . . ?
H32A C32 H32B 108 . . ?
H32C C32 H32D 107.7 . . ?
Cl2A C32 Cl1 113.8(3) . . ?
Cl2A C32 H32C 108.8 . . ?
Cl2A C32 H32D 108.8 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 N2 C10 C15 -29.3(2) . . . . ?
Ru1 N2 C10 C11 149.3(2) . . . . ?
Ru1 N2 C8 C9 2.5(2) . . . . ?
Ru1 N2 C8 C7 -176.9(2) . . . . ?
Ru1 N1 C1 C2 -176.64(19) . . . . ?
Ru1 N1 C9 C8 -0.8(3) . . . . ?
Ru1 N1 C9 C4 177.55(18) . . . . ?
Ru1 N3 C15 C10 26.7(2) . . . . ?
Ru1 N3 C15 C14 -147.5(2) . . . . ?
Ru1 N3 C16 C17 -160.66(19) . . . . ?
Ru1 N3 C16 C20 16.8(3) . . . . ?
Ru1 C26 C27 C22 54.5(2) . . . . ?
Ru1 C26 C25 C29 124.9(2) . . . . ?
Ru1 C26 C25 C24 -53.33(19) . . . . ?
Ru1 C27 C22 C23 53.49(19) . . . . ?
Ru1 C27 C22 C28 -124.4(2) . . . . ?
Ru1 C25 C29 C30 -156.7(2) . . . . ?
Ru1 C25 C29 C31 78.9(4) . . . . ?
Ru1 C25 C24 C23 -54.0(2) . . . . ?
Ru1 C24 C23 C22 -54.7(2) . . . . ?
Ru1 C23 C22 C27 -53.88(19) . . . . ?
Ru1 C23 C22 C28 124.0(2) . . . . ?
N2 C10 C15 N3 2.3(3) . . . . ?
N2 C10 C15 C14 177.0(2) . . . . ?
N2 C10 C11 C12 -179.6(2) . . . . ?
N2 C8 C9 N1 -1.2(3) . . . . ?
N2 C8 C9 C4 -179.6(2) . . . . ?
N2 C8 C7 C6 -179.9(2) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
N1 C9 C4 C5 -179.0(2) . . . . ?
N1 C9 C4 C3 -0.2(4) . . . . ?
N3 C15 C14 C13 177.1(2) . . . . ?
N3 C16 C17 C18 178.9(2) . . . . ?
N3 C16 C20 C19 179.9(2) . . . . ?
C10 N2 C8 C9 -117.3(2) . . . . ?
C10 N2 C8 C7 63.3(3) . . . . ?
C10 C15 C14 C13 2.9(4) . . . . ?
C10 C11 C12 C13 2.4(4) . . . . ?
C15 N3 C16 C17 9.2(4) . . . . ?
C15 N3 C16 C20 -173.3(2) . . . . ?
C15 C10 C11 C12 -1.1(4) . . . . ?
C15 C14 C13 C12 -1.6(4) . . . . ?
C26 C27 C22 Ru1 -54.1(2) . . . . ?
C26 C27 C22 C23 -0.6(3) . . . . ?
C26 C27 C22 C28 -178.5(2) . . . . ?
C26 C25 C29 C30 112.2(3) . . . . ?
C26 C25 C29 C31 -12.2(4) . . . . ?
C26 C25 C24 Ru1 53.77(19) . . . . ?
C26 C25 C24 C23 -0.2(3) . . . . ?
C8 N2 C10 C15 92.7(2) . . . . ?
C8 N2 C10 C11 -88.7(3) . . . . ?
C8 C9 C4 C5 -0.7(4) . . . . ?
C8 C9 C4 C3 178.1(2) . . . . ?
C8 C7 C6 C5 -0.5(4) . . . . ?
C11 C10 C15 N3 -176.4(2) . . . . ?
C11 C10 C15 C14 -1.6(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C27 C26 C25 Ru1 53.5(2) . . . . ?
C27 C26 C25 C29 178.4(2) . . . . ?
C27 C26 C25 C24 0.1(3) . . . . ?
C16 N3 C15 C10 -144.8(2) . . . . ?
C16 N3 C15 C14 41.0(3) . . . . ?
C16 C17 C18 N4 0.8(4) . . . . ?
C16 C20 C19 N4 1.2(4) . . . . ?
C1 N1 C9 C8 -178.5(2) . . . . ?
C1 N1 C9 C4 -0.2(3) . . . . ?
C9 N1 C1 C2 0.8(4) . . . . ?
C9 C8 C7 C6 0.7(4) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
C9 C4 C3 C2 -0.1(4) . . . . ?
C25 C26 C27 Ru1 -54.2(2) . . . . ?
C25 C26 C27 C22 0.3(4) . . . . ?
C25 C24 C23 Ru1 54.6(2) . . . . ?
C25 C24 C23 C22 -0.1(4) . . . . ?
C29 C25 C24 Ru1 -124.6(2) . . . . ?
C29 C25 C24 C23 -178.5(2) . . . . ?
C24 C25 C29 C30 -69.6(3) . . . . ?
C24 C25 C29 C31 166.0(3) . . . . ?
C24 C23 C22 Ru1 54.4(2) . . . . ?
C24 C23 C22 C27 0.5(3) . . . . ?
C24 C23 C22 C28 178.4(2) . . . . ?
C17 C16 C20 C19 -2.3(4) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C4 C3 C2 C1 0.6(4) . . . . ?
C20 C16 C17 C18 1.4(4) . . . . ?
C7 C8 C9 N1 178.2(2) . . . . ?
C7 C8 C9 C4 -0.2(4) . . . . ?
C5 C4 C3 C2 178.7(3) . . . . ?
C19 N4 C18 C17 -2.1(4) . . . . ?
C18 N4 C19 C20 1.1(5) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
C21 N4 C19 C20 -179.8(3) . . . . ?
C21 N4 C18 C17 178.8(3) . . . . ?

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
C14 H14 F9 0.95 2.33 3.177(16) 147.7 4_576 yes
C14 H14 F9A 0.95 2.36 3.24(4) 154.6 4_576 yes
C20 H20 F5 0.95 2.47 3.123(3) 125.4 . yes
C18 H18 F2 0.95 2.51 3.414(3) 160.1 1_565 yes
C32 H32A F12 0.99 2.27 3.249(12) 170.3 4_566 yes
C32 H32C F9A 0.99 2.24 3.22(5) 168.3 4_566 yes
N2 H2 F8 0.77(3) 2.32(3) 2.982(3) 145(2) . yes
N2 H2 F11 0.77(3) 2.30(3) 3.019(13) 157(3) . yes
N2 H2 F11A 0.77(3) 2.26(4) 2.98(2) 158(3) . yes


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

_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 0.500 0.000 0.500 274.5 76.3 ?
2 0.500 0.500 0.000 274.5 76.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# END of CIF
