# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_mo_soha068_meod_p21c
_database_code_depnum_ccdc_archive 'CCDC 2018340'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
Bis[((1-benzyl-2-methyl-3-(oxo-\kO)-pyridine-4(1H)-
thionato-\kS)(η6-p-cymene) ruthenium(II)) iodide]
;
_chemical_name_common            ?
_chemical_formula_moiety         '2(I), C46 H52 N2 O2 Ru2 S2, C H4 O'
_chemical_formula_sum            'C47 H56 I2 N2 O3 Ru2 S2'
_chemical_formula_weight         1216.99
_chemical_melting_point          ?
_exptl_crystal_description       block

_exptl_crystal_colour            'clear red'
_diffrn_ambient_temperature      100.0
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'
I I -0.4742 1.8119 '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'

_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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   19.6766(16)
_cell_length_b                   10.0026(10)
_cell_length_c                   24.018(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.308(4)
_cell_angle_gamma                90
_cell_volume                     4723.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.523
_cell_measurement_theta_min      2.424
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0674 before and 0.0585 after correction. 
The Ratio of minimum to maximum transmission is 0.8717. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20806
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.206
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5805
_reflns_number_total             8473
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      0.993
_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)+(0.0056P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B)
2.b Secondary CH2 refined with riding coordinates:
 C16A(H16A,H16B), C16B(H16C,H16D)
2.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C19A(H19A),
 C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C4B(H4B), C5B(H5B), C7B(H7B),
 C8B(H8B), C10B(H10B), C11B(H11B), C19B(H19B), C20B(H20B), C21B(H21B),
 C22B(H22B), C23B(H23B)
2.d Idealised Me refined as rotating group:
 C12A(H12A,H12B,H12C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C17A(H17A,
 H17B,H17C), C12B(H12D,H12E,H12F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F),
 C17B(H17D,H17E,H17F), C1S(H1SA,H1SB,H1SC)
2.e Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_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
I1 I 0.41461(3) 0.66629(5) 0.71583(2) 0.02926(13) Uani 1 1 d . . . . .
I2 I 0.87655(3) 0.34887(5) 0.55981(2) 0.02770(13) Uani 1 1 d . . . . .
Ru1A Ru 0.15745(3) 0.42436(5) 0.65985(2) 0.01686(13) Uani 1 1 d . . . . .
Ru1B Ru 0.15642(3) 0.16199(5) 0.56149(2) 0.01599(13) Uani 1 1 d . . . . .
S1A S 0.13354(9) 0.18992(16) 0.65944(6) 0.0171(4) Uani 1 1 d . . . . .
S1B S 0.22002(9) 0.36249(16) 0.57879(6) 0.0192(4) Uani 1 1 d . . . . .
O1A O 0.2376(2) 0.3664(4) 0.71344(18) 0.0206(11) Uani 1 1 d . . . . .
O1B O 0.2482(2) 0.0704(4) 0.58178(17) 0.0192(11) Uani 1 1 d . . . . .
N1A N 0.3207(3) 0.0653(5) 0.7616(2) 0.0207(14) Uani 1 1 d . . . . .
N1B N 0.4130(3) 0.1552(7) 0.6384(2) 0.0307(16) Uani 1 1 d . . . . .
C1A C 0.3081(3) 0.1993(6) 0.7548(2) 0.0170(15) Uani 1 1 d . . . . .
C2A C 0.2486(4) 0.2397(7) 0.7223(2) 0.0202(16) Uani 1 1 d . . . . .
C3A C 0.2053(3) 0.1386(6) 0.7004(2) 0.0135(14) Uani 1 1 d . . . . .
C4A C 0.2206(4) 0.0050(6) 0.7100(3) 0.0201(16) Uani 1 1 d . . . . .
H4A H 0.191191 -0.062804 0.695364 0.024 Uiso 1 1 calc R . . . .
C5A C 0.2784(4) -0.0287(7) 0.7406(3) 0.0200(16) Uani 1 1 d . . . . .
H5A H 0.288625 -0.120358 0.747129 0.024 Uiso 1 1 calc R . . . .
C6A C 0.1578(4) 0.6410(7) 0.6393(3) 0.0232(16) Uani 1 1 d . . . . .
C7A C 0.1046(4) 0.5744(6) 0.6073(3) 0.0217(16) Uani 1 1 d . . . . .
H7A H 0.102409 0.583213 0.567932 0.026 Uiso 1 1 calc R . . . .
C8A C 0.0561(4) 0.4969(6) 0.6334(3) 0.0222(16) Uani 1 1 d . . . . .
H8A H 0.021494 0.454861 0.610933 0.027 Uiso 1 1 calc R . . . .
C9A C 0.0562(4) 0.4780(7) 0.6925(3) 0.0219(16) Uani 1 1 d . . . . .
C10A C 0.1091(4) 0.5454(6) 0.7242(3) 0.0229(17) Uani 1 1 d . . . . .
H10A H 0.110369 0.539116 0.763651 0.028 Uiso 1 1 calc R . . . .
C11A C 0.1597(4) 0.6216(6) 0.6979(3) 0.0239(17) Uani 1 1 d . . . . .
H11A H 0.195602 0.660351 0.720099 0.029 Uiso 1 1 calc R . . . .
C12A C 0.2140(4) 0.7159(7) 0.6107(3) 0.0264(17) Uani 1 1 d . . . . .
H12A H 0.256779 0.706237 0.632648 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.202003 0.810844 0.607791 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.219288 0.679003 0.573365 0.040 Uiso 1 1 calc GR . . . .
C13A C 0.0061(4) 0.3859(7) 0.7170(3) 0.0251(17) Uani 1 1 d . . . . .
H13A H -0.001038 0.309832 0.690335 0.030 Uiso 1 1 calc R . . . .
C14A C -0.0624(4) 0.4557(7) 0.7220(3) 0.0305(19) Uani 1 1 d . . . . .
H14A H -0.058137 0.526133 0.750266 0.046 Uiso 1 1 calc GR . . . .
H14B H -0.096506 0.390415 0.732922 0.046 Uiso 1 1 calc GR . . . .
H14C H -0.076402 0.495249 0.686017 0.046 Uiso 1 1 calc GR . . . .
C15A C 0.0304(4) 0.3267(8) 0.7727(3) 0.0311(18) Uani 1 1 d . . . . .
H15A H 0.074054 0.281266 0.768377 0.047 Uiso 1 1 calc GR . . . .
H15B H -0.003212 0.262273 0.785239 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.036160 0.398357 0.800286 0.047 Uiso 1 1 calc GR . . . .
C16A C 0.3836(4) 0.0190(7) 0.7924(2) 0.0209(16) Uani 1 1 d . . . . .
H16A H 0.421850 0.077229 0.782293 0.025 Uiso 1 1 calc R . . . .
H16B H 0.394104 -0.072880 0.780103 0.025 Uiso 1 1 calc R . . . .
C17A C 0.3547(4) 0.3013(6) 0.7816(3) 0.0211(16) Uani 1 1 d . . . . .
H17A H 0.349559 0.300462 0.822048 0.032 Uiso 1 1 calc GR . . . .
H17B H 0.343216 0.390138 0.766903 0.032 Uiso 1 1 calc GR . . . .
H17C H 0.401921 0.279873 0.773487 0.032 Uiso 1 1 calc GR . . . .
C18A C 0.3789(4) 0.0192(6) 0.8552(3) 0.0188(15) Uani 1 1 d . . . . .
C19A C 0.3220(4) -0.0309(7) 0.8804(3) 0.0281(18) Uani 1 1 d . . . . .
H19A H 0.283868 -0.060830 0.858274 0.034 Uiso 1 1 calc R . . . .
C20A C 0.3209(4) -0.0372(7) 0.9383(3) 0.0310(19) Uani 1 1 d . . . . .
H20A H 0.281854 -0.070775 0.955646 0.037 Uiso 1 1 calc R . . . .
C21A C 0.3765(4) 0.0051(7) 0.9706(3) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.375598 -0.000359 1.010028 0.039 Uiso 1 1 calc R . . . .
C22A C 0.4325(5) 0.0546(7) 0.9463(3) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.470204 0.085115 0.968700 0.039 Uiso 1 1 calc R . . . .
C23A C 0.4343(4) 0.0604(7) 0.8875(3) 0.0240(17) Uani 1 1 d . . . . .
H23A H 0.473799 0.092790 0.870380 0.029 Uiso 1 1 calc R . . . .
C1B C 0.3611(4) 0.0793(7) 0.6164(3) 0.0239(17) Uani 1 1 d . . . . .
C2B C 0.2998(4) 0.1440(7) 0.5993(2) 0.0193(16) Uani 1 1 d . . . . .
C3B C 0.2958(4) 0.2843(7) 0.6031(3) 0.0225(16) Uani 1 1 d . . . . .
C4B C 0.3521(4) 0.3576(8) 0.6258(3) 0.0287(18) Uani 1 1 d . . . . .
H4B H 0.350252 0.452304 0.628456 0.034 Uiso 1 1 calc R . . . .
C5B C 0.4077(4) 0.2906(8) 0.6435(3) 0.032(2) Uani 1 1 d . . . . .
H5B H 0.444797 0.338975 0.660106 0.038 Uiso 1 1 calc R . . . .
C6B C 0.0596(4) 0.0493(7) 0.5481(3) 0.0250(18) Uani 1 1 d . . . . .
C7B C 0.1112(4) -0.0188(7) 0.5206(3) 0.0202(16) Uani 1 1 d . . . . .
H7B H 0.118748 -0.111214 0.527602 0.024 Uiso 1 1 calc R . . . .
C8B C 0.1522(4) 0.0508(7) 0.4823(3) 0.0243(17) Uani 1 1 d . . . . .
H8B H 0.186934 0.003576 0.464258 0.029 Uiso 1 1 calc R . . . .
C9B C 0.1423(4) 0.1880(7) 0.4704(3) 0.0206(16) Uani 1 1 d . . . . .
C10B C 0.0893(4) 0.2559(7) 0.4992(3) 0.0205(16) Uani 1 1 d . . . . .
H10B H 0.081414 0.348272 0.492369 0.025 Uiso 1 1 calc R . . . .
C11B C 0.0490(4) 0.1880(7) 0.5373(3) 0.0240(17) Uani 1 1 d . . . . .
H11B H 0.014522 0.234956 0.555834 0.029 Uiso 1 1 calc R . . . .
C12B C 0.0182(4) -0.0209(8) 0.5915(3) 0.0312(19) Uani 1 1 d . . . . .
H12D H 0.043773 -0.097885 0.606490 0.047 Uiso 1 1 calc GR . . . .
H12E H -0.024985 -0.051635 0.574208 0.047 Uiso 1 1 calc GR . . . .
H12F H 0.009137 0.041415 0.621786 0.047 Uiso 1 1 calc GR . . . .
C13B C 0.1865(4) 0.2655(7) 0.4315(3) 0.0243(17) Uani 1 1 d . . . . .
H13B H 0.188646 0.360287 0.444692 0.029 Uiso 1 1 calc R . . . .
C14B C 0.1525(4) 0.2643(8) 0.3730(3) 0.039(2) Uani 1 1 d . . . . .
H14D H 0.155964 0.174664 0.356885 0.058 Uiso 1 1 calc GR . . . .
H14E H 0.175282 0.328834 0.349329 0.058 Uiso 1 1 calc GR . . . .
H14F H 0.104430 0.288770 0.375230 0.058 Uiso 1 1 calc GR . . . .
C15B C 0.2584(4) 0.2122(7) 0.4310(3) 0.0279(18) Uani 1 1 d . . . . .
H15D H 0.278562 0.212752 0.468956 0.042 Uiso 1 1 calc GR . . . .
H15E H 0.285529 0.268882 0.407050 0.042 Uiso 1 1 calc GR . . . .
H15F H 0.257754 0.120582 0.416538 0.042 Uiso 1 1 calc GR . . . .
C16B C 0.4778(4) 0.0879(9) 0.6578(3) 0.042(2) Uani 1 1 d . . . . .
H16C H 0.501573 0.144978 0.686052 0.050 Uiso 1 1 calc R . . . .
H16D H 0.466803 0.001998 0.675785 0.050 Uiso 1 1 calc R . . . .
C17B C 0.3666(4) -0.0685(7) 0.6105(3) 0.0333(19) Uani 1 1 d . . . . .
H17D H 0.404886 -0.090099 0.587256 0.050 Uiso 1 1 calc GR . . . .
H17E H 0.324420 -0.103638 0.592926 0.050 Uiso 1 1 calc GR . . . .
H17F H 0.373982 -0.109122 0.647368 0.050 Uiso 1 1 calc GR . . . .
C18B C 0.5242(4) 0.0620(8) 0.6112(3) 0.0239(17) Uani 1 1 d . . . . .
C19B C 0.5504(4) 0.1666(8) 0.5812(3) 0.037(2) Uani 1 1 d . . . . .
H19B H 0.537799 0.256096 0.589176 0.045 Uiso 1 1 calc R . . . .
C20B C 0.5953(5) 0.1404(8) 0.5395(3) 0.043(2) Uani 1 1 d . . . . .
H20B H 0.613274 0.212544 0.518980 0.051 Uiso 1 1 calc R . . . .
C21B C 0.6142(4) 0.0114(7) 0.5274(3) 0.0306(19) Uani 1 1 d . . . . .
H21B H 0.645767 -0.005757 0.499422 0.037 Uiso 1 1 calc R . . . .
C22B C 0.5867(5) -0.0916(8) 0.5564(4) 0.040(2) Uani 1 1 d . . . . .
H22B H 0.598268 -0.181211 0.547788 0.048 Uiso 1 1 calc R . . . .
C23B C 0.5419(4) -0.0661(8) 0.5983(4) 0.040(2) Uani 1 1 d . . . . .
H23B H 0.523365 -0.138507 0.618237 0.048 Uiso 1 1 calc R . . . .
O1S O 0.2046(4) 0.7693(7) 0.3183(2) 0.062(2) Uani 1 1 d . . . . .
H1S H 0.178965 0.742739 0.343143 0.093 Uiso 1 1 calc GR . . . .
C1S C 0.2474(6) 0.8705(9) 0.3399(4) 0.062(3) Uani 1 1 d . . . . .
H1SA H 0.269731 0.839910 0.374799 0.093 Uiso 1 1 calc GR . . . .
H1SB H 0.220513 0.950665 0.346927 0.093 Uiso 1 1 calc GR . . . .
H1SC H 0.282004 0.891450 0.312930 0.093 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A S1A 2.3918(17) . ?
Ru1A S1B 2.4254(19) . ?
Ru1A O1A 2.078(4) . ?
Ru1A C6A 2.222(7) . ?
Ru1A C7A 2.195(6) . ?
Ru1A C8A 2.192(7) . ?
Ru1A C9A 2.236(7) . ?
Ru1A C10A 2.208(7) . ?
Ru1A C11A 2.174(6) . ?
Ru1B S1A 2.4292(17) . ?
Ru1B S1B 2.3913(17) . ?
Ru1B O1B 2.065(4) . ?
Ru1B C6B 2.226(7) . ?
Ru1B C7B 2.226(6) . ?
Ru1B C8B 2.202(7) . ?
Ru1B C9B 2.209(6) . ?
Ru1B C10B 2.169(6) . ?
Ru1B C11B 2.186(7) . ?
S1A C3A 1.764(6) . ?
S1B C3B 1.762(7) . ?
O1A C2A 1.302(7) . ?
O1B C2B 1.310(7) . ?
N1A C1A 1.371(8) . ?
N1A C5A 1.340(8) . ?
N1A C16A 1.490(8) . ?
N1B C1B 1.362(9) . ?
N1B C5B 1.365(10) . ?
N1B C16B 1.499(9) . ?
C1A C2A 1.441(9) . ?
C1A C17A 1.500(8) . ?
C2A C3A 1.409(8) . ?
C3A C4A 1.387(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.372(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.436(9) . ?
C6A C11A 1.421(9) . ?
C6A C12A 1.521(10) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.398(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.432(9) . ?
C9A C10A 1.432(9) . ?
C9A C13A 1.487(10) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.421(11) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.526(10) . ?
C13A C15A 1.523(9) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C18A 1.514(9) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.390(11) . ?
C18A C23A 1.376(9) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.393(10) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.381(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.361(12) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.415(10) . ?
C23A H23A 0.9500 . ?
C1B C2B 1.415(9) . ?
C1B C17B 1.490(10) . ?
C2B C3B 1.408(9) . ?
C3B C4B 1.419(9) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.338(10) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.408(10) . ?
C6B C11B 1.426(10) . ?
C6B C12B 1.520(10) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.430(10) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.413(9) . ?
C9B C10B 1.445(10) . ?
C9B C13B 1.514(10) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.408(10) . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13B 1.0000 . ?
C13B C14B 1.533(8) . ?
C13B C15B 1.513(10) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C18B 1.495(11) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.382(11) . ?
C18B C23B 1.367(11) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.387(12) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.377(10) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.367(11) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.387(12) . ?
C23B H23B 0.9500 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.404(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Ru1A S1B 81.53(6) . . ?
O1A Ru1A S1A 82.72(12) . . ?
O1A Ru1A S1B 91.64(14) . . ?
O1A Ru1A C6A 113.6(2) . . ?
O1A Ru1A C7A 151.2(2) . . ?
O1A Ru1A C8A 158.6(2) . . ?
O1A Ru1A C9A 121.0(2) . . ?
O1A Ru1A C10A 93.3(2) . . ?
O1A Ru1A C11A 89.5(2) . . ?
C6A Ru1A S1A 163.22(17) . . ?
C6A Ru1A S1B 93.7(2) . . ?
C6A Ru1A C9A 81.7(3) . . ?
C7A Ru1A S1A 125.43(18) . . ?
C7A Ru1A S1B 87.5(2) . . ?
C7A Ru1A C6A 37.9(2) . . ?
C7A Ru1A C9A 68.3(3) . . ?
C7A Ru1A C10A 79.6(2) . . ?
C8A Ru1A S1A 98.44(19) . . ?
C8A Ru1A S1B 109.72(19) . . ?
C8A Ru1A C6A 67.9(3) . . ?
C8A Ru1A C7A 37.2(3) . . ?
C8A Ru1A C9A 37.7(2) . . ?
C8A Ru1A C10A 66.9(2) . . ?
C9A Ru1A S1A 93.36(19) . . ?
C9A Ru1A S1B 146.24(17) . . ?
C10A Ru1A S1A 116.77(19) . . ?
C10A Ru1A S1B 161.51(19) . . ?
C10A Ru1A C6A 68.1(3) . . ?
C10A Ru1A C9A 37.6(2) . . ?
C11A Ru1A S1A 153.1(2) . . ?
C11A Ru1A S1B 124.5(2) . . ?
C11A Ru1A C6A 37.7(2) . . ?
C11A Ru1A C7A 67.8(2) . . ?
C11A Ru1A C8A 79.9(3) . . ?
C11A Ru1A C9A 68.8(3) . . ?
C11A Ru1A C10A 37.8(3) . . ?
S1B Ru1B S1A 81.46(6) . . ?
O1B Ru1B S1A 90.96(13) . . ?
O1B Ru1B S1B 83.39(13) . . ?
O1B Ru1B C6B 123.0(2) . . ?
O1B Ru1B C7B 94.2(2) . . ?
O1B Ru1B C8B 89.0(2) . . ?
O1B Ru1B C9B 111.1(2) . . ?
O1B Ru1B C10B 149.0(2) . . ?
O1B Ru1B C11B 160.5(2) . . ?
C6B Ru1B S1A 90.41(19) . . ?
C6B Ru1B S1B 152.7(2) . . ?
C7B Ru1B S1A 115.71(19) . . ?
C7B Ru1B S1B 162.76(19) . . ?
C7B Ru1B C6B 36.9(3) . . ?
C8B Ru1B S1A 153.2(2) . . ?
C8B Ru1B S1B 125.1(2) . . ?
C8B Ru1B C6B 67.5(3) . . ?
C8B Ru1B C7B 37.7(3) . . ?
C8B Ru1B C9B 37.4(2) . . ?
C9B Ru1B S1A 157.61(19) . . ?
C9B Ru1B S1B 96.73(18) . . ?
C9B Ru1B C6B 81.0(3) . . ?
C9B Ru1B C7B 68.1(2) . . ?
C10B Ru1B S1A 119.1(2) . . ?
C10B Ru1B S1B 93.24(19) . . ?
C10B Ru1B C6B 68.0(3) . . ?
C10B Ru1B C7B 80.0(2) . . ?
C10B Ru1B C8B 67.8(3) . . ?
C10B Ru1B C9B 38.5(3) . . ?
C10B Ru1B C11B 37.7(3) . . ?
C11B Ru1B S1A 91.65(19) . . ?
C11B Ru1B S1B 116.10(19) . . ?
C11B Ru1B C6B 37.7(3) . . ?
C11B Ru1B C7B 67.3(3) . . ?
C11B Ru1B C8B 80.1(3) . . ?
C11B Ru1B C9B 69.0(3) . . ?
Ru1A S1A Ru1B 94.16(6) . . ?
C3A S1A Ru1A 97.5(2) . . ?
C3A S1A Ru1B 109.4(2) . . ?
Ru1B S1B Ru1A 94.27(7) . . ?
C3B S1B Ru1A 107.3(2) . . ?
C3B S1B Ru1B 96.6(2) . . ?
C2A O1A Ru1A 119.3(4) . . ?
C2B O1B Ru1B 119.0(4) . . ?
C1A N1A C16A 120.3(5) . . ?
C5A N1A C1A 122.4(5) . . ?
C5A N1A C16A 117.3(5) . . ?
C1B N1B C5B 122.0(6) . . ?
C1B N1B C16B 119.1(7) . . ?
C5B N1B C16B 119.0(6) . . ?
N1A C1A C2A 118.5(6) . . ?
N1A C1A C17A 120.7(5) . . ?
C2A C1A C17A 120.8(6) . . ?
O1A C2A C1A 119.2(6) . . ?
O1A C2A C3A 123.0(5) . . ?
C3A C2A C1A 117.8(6) . . ?
C2A C3A S1A 117.2(4) . . ?
C4A C3A S1A 122.4(5) . . ?
C4A C3A C2A 120.4(6) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.7(6) . . ?
C5A C4A H4A 120.1 . . ?
N1A C5A C4A 121.1(6) . . ?
N1A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C7A C6A Ru1A 70.0(4) . . ?
C7A C6A C12A 121.0(6) . . ?
C11A C6A Ru1A 69.3(4) . . ?
C11A C6A C7A 117.1(7) . . ?
C11A C6A C12A 121.6(6) . . ?
C12A C6A Ru1A 126.1(5) . . ?
Ru1A C7A H7A 129.6 . . ?
C6A C7A Ru1A 72.1(4) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A Ru1A 71.3(4) . . ?
C8A C7A C6A 121.0(6) . . ?
C8A C7A H7A 119.5 . . ?
Ru1A C8A H8A 129.9 . . ?
C7A C8A Ru1A 71.5(4) . . ?
C7A C8A H8A 118.5 . . ?
C7A C8A C9A 122.9(6) . . ?
C9A C8A Ru1A 72.8(4) . . ?
C9A C8A H8A 118.5 . . ?
C8A C9A Ru1A 69.5(4) . . ?
C8A C9A C13A 119.9(6) . . ?
C10A C9A Ru1A 70.1(4) . . ?
C10A C9A C8A 115.8(7) . . ?
C10A C9A C13A 124.2(6) . . ?
C13A C9A Ru1A 127.2(5) . . ?
Ru1A C10A H10A 131.8 . . ?
C9A C10A Ru1A 72.3(4) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A Ru1A 69.8(4) . . ?
C11A C10A C9A 121.7(6) . . ?
C11A C10A H10A 119.2 . . ?
Ru1A C11A H11A 127.5 . . ?
C6A C11A Ru1A 73.0(4) . . ?
C6A C11A C10A 121.5(6) . . ?
C6A C11A H11A 119.3 . . ?
C10A C11A Ru1A 72.4(4) . . ?
C10A C11A H11A 119.3 . . ?
C6A C12A H12A 109.5 . . ?
C6A C12A H12B 109.5 . . ?
C6A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9A C13A H13A 107.3 . . ?
C9A C13A C14A 110.4(6) . . ?
C9A C13A C15A 113.4(6) . . ?
C14A C13A H13A 107.3 . . ?
C15A C13A H13A 107.3 . . ?
C15A C13A C14A 110.8(6) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1A C16A H16A 108.7 . . ?
N1A C16A H16B 108.7 . . ?
N1A C16A C18A 114.4(6) . . ?
H16A C16A H16B 107.6 . . ?
C18A C16A H16A 108.7 . . ?
C18A C16A H16B 108.7 . . ?
C1A C17A H17A 109.5 . . ?
C1A C17A H17B 109.5 . . ?
C1A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19A C18A C16A 121.1(6) . . ?
C23A C18A C16A 119.0(7) . . ?
C23A C18A C19A 119.8(6) . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.8(7) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.2(8) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A C20A 120.5(7) . . ?
C22A C21A H21A 119.8 . . ?
C21A C22A H22A 120.1 . . ?
C21A C22A C23A 119.8(7) . . ?
C23A C22A H22A 120.1 . . ?
C18A C23A C22A 119.9(7) . . ?
C18A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
N1B C1B C2B 118.3(7) . . ?
N1B C1B C17B 122.3(6) . . ?
C2B C1B C17B 119.4(6) . . ?
O1B C2B C1B 118.5(6) . . ?
O1B C2B C3B 122.4(6) . . ?
C3B C2B C1B 119.1(6) . . ?
C2B C3B S1B 118.0(5) . . ?
C2B C3B C4B 119.7(6) . . ?
C4B C3B S1B 122.3(6) . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B C3B 118.6(7) . . ?
C5B C4B H4B 120.7 . . ?
N1B C5B H5B 118.9 . . ?
C4B C5B N1B 122.2(7) . . ?
C4B C5B H5B 118.9 . . ?
C7B C6B Ru1B 71.6(4) . . ?
C7B C6B C11B 119.2(7) . . ?
C7B C6B C12B 120.9(7) . . ?
C11B C6B Ru1B 69.6(4) . . ?
C11B C6B C12B 119.7(7) . . ?
C12B C6B Ru1B 127.9(4) . . ?
Ru1B C7B H7B 131.0 . . ?
C6B C7B Ru1B 71.6(4) . . ?
C6B C7B H7B 119.9 . . ?
C6B C7B C8B 120.2(6) . . ?
C8B C7B Ru1B 70.3(4) . . ?
C8B C7B H7B 119.9 . . ?
Ru1B C8B H8B 129.9 . . ?
C7B C8B Ru1B 72.1(4) . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B Ru1B 71.6(4) . . ?
C9B C8B C7B 121.8(7) . . ?
C9B C8B H8B 119.1 . . ?
C8B C9B Ru1B 71.1(4) . . ?
C8B C9B C10B 117.1(7) . . ?
C8B C9B C13B 122.9(7) . . ?
C10B C9B Ru1B 69.2(3) . . ?
C10B C9B C13B 119.9(6) . . ?
C13B C9B Ru1B 128.2(4) . . ?
Ru1B C10B H10B 129.1 . . ?
C9B C10B Ru1B 72.2(3) . . ?
C9B C10B H10B 119.3 . . ?
C11B C10B Ru1B 71.8(4) . . ?
C11B C10B C9B 121.4(6) . . ?
C11B C10B H10B 119.3 . . ?
Ru1B C11B H11B 129.4 . . ?
C6B C11B Ru1B 72.7(4) . . ?
C6B C11B H11B 119.8 . . ?
C10B C11B Ru1B 70.5(4) . . ?
C10B C11B C6B 120.4(7) . . ?
C10B C11B H11B 119.8 . . ?
C6B C12B H12D 109.5 . . ?
C6B C12B H12E 109.5 . . ?
C6B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9B C13B H13B 108.0 . . ?
C9B C13B C14B 108.8(6) . . ?
C14B C13B H13B 108.0 . . ?
C15B C13B C9B 112.7(6) . . ?
C15B C13B H13B 108.0 . . ?
C15B C13B C14B 111.3(7) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N1B C16B H16C 109.1 . . ?
N1B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
C18B C16B N1B 112.5(6) . . ?
C18B C16B H16C 109.1 . . ?
C18B C16B H16D 109.1 . . ?
C1B C17B H17D 109.5 . . ?
C1B C17B H17E 109.5 . . ?
C1B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19B C18B C16B 120.7(7) . . ?
C23B C18B C16B 120.1(8) . . ?
C23B C18B C19B 119.2(8) . . ?
C18B C19B H19B 120.2 . . ?
C18B C19B C20B 119.7(7) . . ?
C20B C19B H19B 120.2 . . ?
C19B C20B H20B 119.5 . . ?
C21B C20B C19B 120.9(8) . . ?
C21B C20B H20B 119.5 . . ?
C20B C21B H21B 120.5 . . ?
C22B C21B C20B 118.9(8) . . ?
C22B C21B H21B 120.5 . . ?
C21B C22B H22B 119.8 . . ?
C21B C22B C23B 120.4(8) . . ?
C23B C22B H22B 119.8 . . ?
C18B C23B C22B 120.8(8) . . ?
C18B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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
Ru1A S1A C3A C2A 3.8(5) . . . . ?
Ru1A S1A C3A C4A -174.3(5) . . . . ?
Ru1A S1B C3B C2B 103.6(5) . . . . ?
Ru1A S1B C3B C4B -76.6(6) . . . . ?
Ru1A O1A C2A C1A 173.7(5) . . . . ?
Ru1A O1A C2A C3A -5.0(9) . . . . ?
Ru1A C6A C7A C8A 54.1(6) . . . . ?
Ru1A C6A C11A C10A -56.1(6) . . . . ?
Ru1A C7A C8A C9A 54.0(6) . . . . ?
Ru1A C8A C9A C10A 54.3(5) . . . . ?
Ru1A C8A C9A C13A -121.9(6) . . . . ?
Ru1A C9A C10A C11A 51.4(6) . . . . ?
Ru1A C9A C13A C14A -167.3(5) . . . . ?
Ru1A C9A C13A C15A 67.6(8) . . . . ?
Ru1A C10A C11A C6A 56.4(6) . . . . ?
Ru1B S1A C3A C2A 100.9(5) . . . . ?
Ru1B S1A C3A C4A -77.2(6) . . . . ?
Ru1B S1B C3B C2B 7.0(5) . . . . ?
Ru1B S1B C3B C4B -173.2(5) . . . . ?
Ru1B O1B C2B C1B 176.1(5) . . . . ?
Ru1B O1B C2B C3B -2.2(8) . . . . ?
Ru1B C6B C7B C8B -52.7(5) . . . . ?
Ru1B C6B C11B C10B 54.0(5) . . . . ?
Ru1B C7B C8B C9B -53.7(5) . . . . ?
Ru1B C8B C9B C10B -53.4(5) . . . . ?
Ru1B C8B C9B C13B 123.9(6) . . . . ?
Ru1B C9B C10B C11B -54.5(5) . . . . ?
Ru1B C9B C13B C14B -175.1(5) . . . . ?
Ru1B C9B C13B C15B 61.0(8) . . . . ?
Ru1B C10B C11B C6B -55.0(5) . . . . ?
S1A C3A C4A C5A 177.7(5) . . . . ?
S1B C3B C4B C5B 179.8(6) . . . . ?
O1A C2A C3A S1A 0.1(9) . . . . ?
O1A C2A C3A C4A 178.2(7) . . . . ?
O1B C2B C3B S1B -4.3(9) . . . . ?
O1B C2B C3B C4B 175.9(6) . . . . ?
N1A C1A C2A O1A -177.0(6) . . . . ?
N1A C1A C2A C3A 1.9(9) . . . . ?
N1A C16A C18A C19A 45.0(9) . . . . ?
N1A C16A C18A C23A -140.0(6) . . . . ?
N1B C1B C2B O1B -175.3(6) . . . . ?
N1B C1B C2B C3B 3.0(10) . . . . ?
N1B C16B C18B C19B 62.6(10) . . . . ?
N1B C16B C18B C23B -118.4(8) . . . . ?
C1A N1A C5A C4A 1.5(10) . . . . ?
C1A N1A C16A C18A 82.0(8) . . . . ?
C1A C2A C3A S1A -178.7(5) . . . . ?
C1A C2A C3A C4A -0.6(9) . . . . ?
C2A C3A C4A C5A -0.3(10) . . . . ?
C3A C4A C5A N1A -0.1(11) . . . . ?
C5A N1A C1A C2A -2.4(10) . . . . ?
C5A N1A C1A C17A 176.5(6) . . . . ?
C5A N1A C16A C18A -98.8(7) . . . . ?
C6A C7A C8A Ru1A -54.4(6) . . . . ?
C6A C7A C8A C9A -0.4(10) . . . . ?
C7A C6A C11A Ru1A 52.8(6) . . . . ?
C7A C6A C11A C10A -3.2(10) . . . . ?
C7A C8A C9A Ru1A -53.4(6) . . . . ?
C7A C8A C9A C10A 0.8(10) . . . . ?
C7A C8A C9A C13A -175.4(6) . . . . ?
C8A C9A C10A Ru1A -53.9(5) . . . . ?
C8A C9A C10A C11A -2.5(9) . . . . ?
C8A C9A C13A C14A -81.4(8) . . . . ?
C8A C9A C13A C15A 153.5(6) . . . . ?
C9A C10A C11A Ru1A -52.5(6) . . . . ?
C9A C10A C11A C6A 3.9(10) . . . . ?
C10A C9A C13A C14A 102.8(7) . . . . ?
C10A C9A C13A C15A -22.3(10) . . . . ?
C11A C6A C7A Ru1A -52.5(6) . . . . ?
C11A C6A C7A C8A 1.6(10) . . . . ?
C12A C6A C7A Ru1A 120.9(6) . . . . ?
C12A C6A C7A C8A 175.0(7) . . . . ?
C12A C6A C11A Ru1A -120.5(7) . . . . ?
C12A C6A C11A C10A -176.6(6) . . . . ?
C13A C9A C10A Ru1A 122.1(7) . . . . ?
C13A C9A C10A C11A 173.5(7) . . . . ?
C16A N1A C1A C2A 176.8(6) . . . . ?
C16A N1A C1A C17A -4.3(9) . . . . ?
C16A N1A C5A C4A -177.7(6) . . . . ?
C16A C18A C19A C20A 175.9(6) . . . . ?
C16A C18A C23A C22A -176.6(6) . . . . ?
C17A C1A C2A O1A 4.1(10) . . . . ?
C17A C1A C2A C3A -177.1(6) . . . . ?
C18A C19A C20A C21A -0.6(11) . . . . ?
C19A C18A C23A C22A -1.5(10) . . . . ?
C19A C20A C21A C22A 0.7(12) . . . . ?
C20A C21A C22A C23A -1.2(11) . . . . ?
C21A C22A C23A C18A 1.6(11) . . . . ?
C23A C18A C19A C20A 1.0(10) . . . . ?
C1B N1B C5B C4B -1.8(11) . . . . ?
C1B N1B C16B C18B 82.7(9) . . . . ?
C1B C2B C3B S1B 177.5(5) . . . . ?
C1B C2B C3B C4B -2.4(10) . . . . ?
C2B C3B C4B C5B -0.4(10) . . . . ?
C3B C4B C5B N1B 2.5(11) . . . . ?
C5B N1B C1B C2B -1.0(10) . . . . ?
C5B N1B C1B C17B 179.7(7) . . . . ?
C5B N1B C16B C18B -97.4(8) . . . . ?
C6B C7B C8B Ru1B 53.3(5) . . . . ?
C6B C7B C8B C9B -0.4(9) . . . . ?
C7B C6B C11B Ru1B -53.5(5) . . . . ?
C7B C6B C11B C10B 0.5(9) . . . . ?
C7B C8B C9B Ru1B 54.0(5) . . . . ?
C7B C8B C9B C10B 0.6(8) . . . . ?
C7B C8B C9B C13B 177.9(5) . . . . ?
C8B C9B C10B Ru1B 54.3(5) . . . . ?
C8B C9B C10B C11B -0.2(8) . . . . ?
C8B C9B C13B C14B 93.8(8) . . . . ?
C8B C9B C13B C15B -30.1(8) . . . . ?
C9B C10B C11B Ru1B 54.7(5) . . . . ?
C9B C10B C11B C6B -0.3(9) . . . . ?
C10B C9B C13B C14B -89.0(7) . . . . ?
C10B C9B C13B C15B 147.1(6) . . . . ?
C11B C6B C7B Ru1B 52.6(5) . . . . ?
C11B C6B C7B C8B -0.2(9) . . . . ?
C12B C6B C7B Ru1B -123.7(6) . . . . ?
C12B C6B C7B C8B -176.4(5) . . . . ?
C12B C6B C11B Ru1B 122.8(5) . . . . ?
C12B C6B C11B C10B 176.8(5) . . . . ?
C13B C9B C10B Ru1B -123.1(5) . . . . ?
C13B C9B C10B C11B -177.6(5) . . . . ?
C16B N1B C1B C2B 178.8(6) . . . . ?
C16B N1B C1B C17B -0.5(10) . . . . ?
C16B N1B C5B C4B 178.3(7) . . . . ?
C16B C18B C19B C20B 177.7(7) . . . . ?
C16B C18B C23B C22B -177.9(7) . . . . ?
C17B C1B C2B O1B 4.1(10) . . . . ?
C17B C1B C2B C3B -177.6(6) . . . . ?
C18B C19B C20B C21B 0.0(13) . . . . ?
C19B C18B C23B C22B 1.2(11) . . . . ?
C19B C20B C21B C22B 1.5(13) . . . . ?
C20B C21B C22B C23B -1.7(12) . . . . ?
C21B C22B C23B C18B 0.4(12) . . . . ?
C23B C18B C19B C20B -1.4(12) . . . . ?


####################################################################### 
# 
# 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_soha104a_p21
_database_code_depnum_ccdc_archive 'CCDC 2018354'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_soha104a_p21        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02864 Ang.
RESPONSE: Because of low quality of crystal.
;
_vrf_PLAT987_soha104a_p21        
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Has been proofed.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
;
[(Thioatocarbonyldiamine-\kS)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)](η6-p-cymene)ruthenium(II)] chloride
;
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H30 N3 O Ru S2, Cl'
_chemical_formula_sum            'C24 H30 Cl N3 O Ru S2'
_chemical_formula_weight         577.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      100.0
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;

_cell_length_a                   10.107(2)
_cell_length_b                   11.107(2)
_cell_length_c                   12.096(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.775(8)
_cell_angle_gamma                90
_cell_volume                     1285.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 65312 reflections, Rint = 0.0772
 (47572 with I > 3sig(I), Rint = 0.0688)
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4869
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                4598
_reflns_number_total             4758
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 
;
 Flack x determined using 2044 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.171
_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)+(0.0144P)²+21.4877P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1833
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C28(H28), C6(H6), C9(H9), C11(H11), C12(H12), C3(H3),
 C1AA(H1AC), C2AA(H2AA), C4AA(H4AA)
3.d X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N1AA(H1AA,H1AB)
3.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C3AA(H3AA,H3AB,H3AC), C5AA(H5AA,
 H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.93926(12) 0.45529(9) 0.42105(9) 0.0232(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3657(4) 0.3556(4) -0.0291(4) 0.0348(9) Uani 1 1 d . . . . .
S3 S 0.8155(5) 0.5844(3) 0.2591(4) 0.0304(9) Uani 1 1 d . . . . .
S4 S 1.1328(4) 0.4804(3) 0.3535(4) 0.0300(9) Uani 1 1 d . . . . .
C5 C 1.032(2) 0.5521(19) 0.5844(18) 0.041(5) Uani 1 1 d . U . . .
H5 H 1.0958 0.6179 0.5986 0.049 Uiso 1 1 calc R . . . .
C7 C 0.7948(16) 0.4830(15) 0.5254(13) 0.030(4) Uani 1 1 d . . . . .
O11 O 0.8964(12) 0.3094(9) 0.3044(9) 0.023(2) Uani 1 1 d . . . . .
N15 N 1.0371(17) 0.1717(13) 0.0974(12) 0.036(3) Uani 1 1 d . . . . .
C16 C 1.184(2) 0.3351(17) 0.1868(16) 0.040(4) Uani 1 1 d . . . . .
H16 H 1.2648 0.3828 0.1940 0.048 Uiso 1 1 calc R . . . .
C19 C 0.9788(16) 0.2921(13) 0.2409(12) 0.021(3) Uani 1 1 d . . . . .
C22 C 0.9461(18) 0.1980(14) 0.1582(13) 0.029(3) Uani 1 1 d . . . . .
C26 C 1.0981(18) 0.3630(15) 0.2521(13) 0.031(3) Uani 1 1 d . . . . .
C28 C 1.154(2) 0.2388(18) 0.1118(16) 0.044(5) Uani 1 1 d . . . . .
H28 H 1.2156 0.2186 0.0695 0.053 Uiso 1 1 calc R . . . .
N2 N 0.6344(18) 0.4028(15) 0.1924(15) 0.038(4) Uani 1 1 d . . . . .
H2A H 0.5552 0.3698 0.1500 0.046 Uiso 1 1 calc R . . . .
H2B H 0.6970 0.3596 0.2447 0.046 Uiso 1 1 calc R . . . .
C4 C 1.1067(17) -0.039(2) 0.0798(12) 0.039(4) Uani 1 1 d . . . . .
C0AA C 0.659(3) 0.5181(19) 0.1773(17) 0.040(5) Uani 1 1 d . . . . .
C6 C 0.8435(17) 0.3610(15) 0.5366(14) 0.024(3) Uani 1 1 d . . . . .
H6 H 0.7802 0.2952 0.5166 0.029 Uiso 1 1 calc R . . . .
N1AA N 0.5687(15) 0.5854(13) 0.1002(12) 0.036(3) Uani 1 1 d . . . . .
H1AA H 0.4887 0.5544 0.0567 0.043 Uiso 1 1 calc R . . . .
H1AB H 0.5877 0.6615 0.0918 0.043 Uiso 1 1 calc R . . . .
C8 C 1.0899(15) 0.4321(12) 0.6048(12) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.892(2) 0.5773(15) 0.5457(14) 0.028(4) Uani 1 1 d . . . . .
H9 H 0.8612 0.6583 0.5327 0.033 Uiso 1 1 calc R . . . .
C10 C 1.2406(18) 0.4065(17) 0.6474(15) 0.036(4) Uani 1 1 d . . . . .
H10A H 1.2592 0.3315 0.6123 0.055 Uiso 1 1 calc GR . . . .
H10B H 1.2718 0.3981 0.7326 0.055 Uiso 1 1 calc GR . . . .
H10C H 1.2914 0.4728 0.6258 0.055 Uiso 1 1 calc GR . . . .
C11 C 1.238(2) -0.058(2) 0.0783(19) 0.055(5) Uani 1 1 d . . . . .
H11 H 1.2722 -0.0044 0.0329 0.066 Uiso 1 1 calc R . . . .
C12 C 0.990(2) 0.3429(16) 0.5788(15) 0.033(4) Uani 1 1 d . . . . .
H12 H 1.0222 0.2620 0.5902 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6377(18) 0.5122(17) 0.4887(16) 0.038(4) Uani 1 1 d . . . . .
H13 H 0.6155 0.5663 0.4191 0.046 Uiso 1 1 calc R . . . .
C14 C 1.016(2) 0.0659(16) 0.0181(15) 0.041(4) Uani 1 1 d . . . . .
H14A H 1.0409 0.0881 -0.0521 0.049 Uiso 1 1 calc R . . . .
H14B H 0.9168 0.0416 -0.0074 0.049 Uiso 1 1 calc R . . . .
C18 C 0.608(2) 0.584(2) 0.588(2) 0.065(7) Uani 1 1 d . . . . .
H18A H 0.6191 0.5301 0.6549 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.5129 0.6152 0.5605 0.098 Uiso 1 1 calc GR . . . .
H18C H 0.6747 0.6505 0.6119 0.098 Uiso 1 1 calc GR . . . .
C3AA C 0.812(2) 0.1295(17) 0.1314(16) 0.039(4) Uani 1 1 d . . . . .
H3AA H 0.7524 0.1480 0.0517 0.059 Uiso 1 1 calc GR . . . .
H3AB H 0.7638 0.1527 0.1867 0.059 Uiso 1 1 calc GR . . . .
H3AC H 0.8319 0.0430 0.1383 0.059 Uiso 1 1 calc GR . . . .
C3 C 1.051(2) -0.1266(16) 0.1369(15) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.9582 -0.1178 0.1396 0.049 Uiso 1 1 calc R . . . .
C1AA C 1.130(2) -0.2251(16) 0.1888(18) 0.044(5) Uani 1 1 d . . . . .
H1AC H 1.0896 -0.2869 0.2220 0.053 Uiso 1 1 calc R . . . .
C2AA C 1.271(3) -0.2343(19) 0.1926(18) 0.053(6) Uani 1 1 d . . . . .
H2AA H 1.3280 -0.2987 0.2334 0.064 Uiso 1 1 calc R . . . .
C4AA C 1.326(3) -0.148(2) 0.136(2) 0.069(7) Uani 1 1 d . . . . .
H4AA H 1.4207 -0.1513 0.1378 0.082 Uiso 1 1 calc R . . . .
C5AA C 0.543(2) 0.406(2) 0.456(2) 0.060(6) Uani 1 1 d . . . . .
H5AA H 0.5826 0.3470 0.4148 0.091 Uiso 1 1 calc GR . . . .
H5AB H 0.4511 0.4317 0.4045 0.091 Uiso 1 1 calc GR . . . .
H5AC H 0.5334 0.3690 0.5264 0.091 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S3 2.425(4) . ?
Ru1 S4 2.367(4) . ?
Ru1 C5 2.179(19) . ?
Ru1 C7 2.237(15) . ?
Ru1 O11 2.100(10) . ?
Ru1 C6 2.204(16) . ?
Ru1 C8 2.268(14) . ?
Ru1 C9 2.190(16) . ?
Ru1 C12 2.199(17) . ?
S3 C0AA 1.73(2) . ?
S4 C26 1.746(17) . ?
C5 C8 1.44(3) . ?
C5 C9 1.37(3) . ?
C7 C6 1.43(2) . ?
C7 C9 1.40(2) . ?
C7 C13 1.54(2) . ?
O11 C19 1.317(18) . ?
N15 C22 1.38(2) . ?
N15 C28 1.36(2) . ?
N15 C14 1.49(2) . ?
C16 C26 1.39(2) . ?
C16 C28 1.37(3) . ?
C19 C22 1.41(2) . ?
C19 C26 1.41(2) . ?
C22 C3AA 1.50(2) . ?
N2 C0AA 1.33(2) . ?
C4 C11 1.35(3) . ?
C4 C14 1.52(3) . ?
C4 C3 1.41(3) . ?
C0AA N1AA 1.31(3) . ?
C6 C12 1.42(3) . ?
C8 C10 1.47(2) . ?
C8 C12 1.38(3) . ?
C11 C4AA 1.37(3) . ?
C13 C18 1.55(3) . ?
C13 C5AA 1.49(3) . ?
C3 C1AA 1.38(3) . ?
C1AA C2AA 1.42(3) . ?
C2AA C4AA 1.39(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Ru1 S3 85.41(15) . . ?
C5 Ru1 S3 113.6(6) . . ?
C5 Ru1 S4 95.2(6) . . ?
C5 Ru1 C7 65.8(7) . . ?
C5 Ru1 C6 79.0(7) . . ?
C5 Ru1 C8 37.8(7) . . ?
C5 Ru1 C9 36.5(8) . . ?
C5 Ru1 C12 65.3(6) . . ?
C7 Ru1 S3 96.5(4) . . ?
C7 Ru1 S4 160.1(5) . . ?
C7 Ru1 C8 79.4(6) . . ?
O11 Ru1 S3 88.4(3) . . ?
O11 Ru1 S4 82.8(3) . . ?
O11 Ru1 C5 157.7(7) . . ?
O11 Ru1 C7 117.0(5) . . ?
O11 Ru1 C6 91.2(5) . . ?
O11 Ru1 C8 119.9(5) . . ?
O11 Ru1 C9 153.7(6) . . ?
O11 Ru1 C12 94.9(5) . . ?
C6 Ru1 S3 125.1(4) . . ?
C6 Ru1 S4 148.8(4) . . ?
C6 Ru1 C7 37.6(6) . . ?
C6 Ru1 C8 67.5(6) . . ?
C8 Ru1 S3 150.2(4) . . ?
C8 Ru1 S4 89.0(4) . . ?
C9 Ru1 S3 91.2(5) . . ?
C9 Ru1 S4 123.4(5) . . ?
C9 Ru1 C7 37.0(6) . . ?
C9 Ru1 C6 67.7(6) . . ?
C9 Ru1 C8 67.7(6) . . ?
C9 Ru1 C12 78.2(6) . . ?
C12 Ru1 S3 162.3(6) . . ?
C12 Ru1 S4 112.3(6) . . ?
C12 Ru1 C7 66.5(6) . . ?
C12 Ru1 C6 37.6(7) . . ?
C12 Ru1 C8 35.9(6) . . ?
C0AA S3 Ru1 110.4(7) . . ?
C26 S4 Ru1 98.8(6) . . ?
C8 C5 Ru1 74.4(10) . . ?
C9 C5 Ru1 72.2(10) . . ?
C9 C5 C8 124.2(17) . . ?
C6 C7 Ru1 69.9(9) . . ?
C6 C7 C13 121.1(15) . . ?
C9 C7 Ru1 69.7(9) . . ?
C9 C7 C6 119.2(14) . . ?
C9 C7 C13 119.6(15) . . ?
C13 C7 Ru1 131.8(11) . . ?
C19 O11 Ru1 118.2(9) . . ?
C22 N15 C14 122.0(15) . . ?
C28 N15 C22 121.1(14) . . ?
C28 N15 C14 116.8(15) . . ?
C28 C16 C26 120.3(19) . . ?
O11 C19 C22 118.3(14) . . ?
O11 C19 C26 123.0(13) . . ?
C22 C19 C26 118.7(14) . . ?
N15 C22 C19 119.4(15) . . ?
N15 C22 C3AA 119.3(15) . . ?
C19 C22 C3AA 121.3(15) . . ?
C16 C26 S4 123.1(14) . . ?
C16 C26 C19 119.7(16) . . ?
C19 C26 S4 117.2(12) . . ?
N15 C28 C16 120.7(17) . . ?
C11 C4 C14 123.6(19) . . ?
C11 C4 C3 117(2) . . ?
C3 C4 C14 119.7(16) . . ?
N2 C0AA S3 120.7(18) . . ?
N1AA C0AA S3 117.6(16) . . ?
N1AA C0AA N2 122(2) . . ?
C7 C6 Ru1 72.4(10) . . ?
C12 C6 Ru1 71.0(10) . . ?
C12 C6 C7 117.1(16) . . ?
C5 C8 Ru1 67.7(9) . . ?
C5 C8 C10 123.6(15) . . ?
C10 C8 Ru1 131.2(11) . . ?
C12 C8 Ru1 69.3(9) . . ?
C12 C8 C5 113.6(14) . . ?
C12 C8 C10 122.8(15) . . ?
C5 C9 Ru1 71.3(11) . . ?
C5 C9 C7 119.9(16) . . ?
C7 C9 Ru1 73.4(9) . . ?
C4 C11 C4AA 126(2) . . ?
C6 C12 Ru1 71.4(10) . . ?
C8 C12 Ru1 74.8(10) . . ?
C8 C12 C6 125.7(15) . . ?
C7 C13 C18 108.8(15) . . ?
C5AA C13 C7 115.1(16) . . ?
C5AA C13 C18 110.3(18) . . ?
N15 C14 C4 110.6(14) . . ?
C1AA C3 C4 120.1(19) . . ?
C3 C1AA C2AA 120.2(19) . . ?
C4AA C2AA C1AA 119(2) . . ?
C11 C4AA C2AA 117(2) . . ?

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 S3 C0AA N2 -13(2) . . . . ?
Ru1 S3 C0AA N1AA 167.6(14) . . . . ?
Ru1 S4 C26 C16 -178.6(14) . . . . ?
Ru1 S4 C26 C19 -0.9(13) . . . . ?
Ru1 C5 C8 C10 125.6(15) . . . . ?
Ru1 C5 C8 C12 -53.4(12) . . . . ?
Ru1 C5 C9 C7 57.1(15) . . . . ?
Ru1 C7 C6 C12 56.9(13) . . . . ?
Ru1 C7 C9 C5 -56.1(16) . . . . ?
Ru1 C7 C13 C18 -151.1(16) . . . . ?
Ru1 C7 C13 C5AA 85(2) . . . . ?
Ru1 O11 C19 C22 -176.8(10) . . . . ?
Ru1 O11 C19 C26 3.4(19) . . . . ?
Ru1 C6 C12 C8 54.4(17) . . . . ?
Ru1 C8 C12 C6 -53.0(16) . . . . ?
C5 C8 C12 Ru1 52.6(12) . . . . ?
C5 C8 C12 C6 0(2) . . . . ?
C7 C6 C12 Ru1 -57.7(13) . . . . ?
C7 C6 C12 C8 -3(3) . . . . ?
O11 C19 C22 N15 -174.6(13) . . . . ?
O11 C19 C22 C3AA 8(2) . . . . ?
O11 C19 C26 S4 -1(2) . . . . ?
O11 C19 C26 C16 176.3(15) . . . . ?
C22 N15 C28 C16 0(3) . . . . ?
C22 N15 C14 C4 -98(2) . . . . ?
C22 C19 C26 S4 178.8(11) . . . . ?
C22 C19 C26 C16 -3(2) . . . . ?
C26 C16 C28 N15 2(3) . . . . ?
C26 C19 C22 N15 5(2) . . . . ?
C26 C19 C22 C3AA -172.3(15) . . . . ?
C28 N15 C22 C19 -3(2) . . . . ?
C28 N15 C22 C3AA 174.2(16) . . . . ?
C28 N15 C14 C4 79(2) . . . . ?
C28 C16 C26 S4 177.5(15) . . . . ?
C28 C16 C26 C19 0(3) . . . . ?
C4 C11 C4AA C2AA 7(4) . . . . ?
C4 C3 C1AA C2AA 5(3) . . . . ?
C6 C7 C9 Ru1 51.2(13) . . . . ?
C6 C7 C9 C5 -5(2) . . . . ?
C6 C7 C13 C18 118.8(19) . . . . ?
C6 C7 C13 C5AA -5(2) . . . . ?
C8 C5 C9 Ru1 -56.0(17) . . . . ?
C8 C5 C9 C7 1(3) . . . . ?
C9 C5 C8 Ru1 55.0(17) . . . . ?
C9 C5 C8 C10 -179.3(17) . . . . ?
C9 C5 C8 C12 2(2) . . . . ?
C9 C7 C6 Ru1 -51.1(13) . . . . ?
C9 C7 C6 C12 6(2) . . . . ?
C9 C7 C13 C18 -63(2) . . . . ?
C9 C7 C13 C5AA 173.0(17) . . . . ?
C10 C8 C12 Ru1 -126.5(15) . . . . ?
C10 C8 C12 C6 -179.5(16) . . . . ?
C11 C4 C14 N15 -90(2) . . . . ?
C11 C4 C3 C1AA 1(3) . . . . ?
C13 C7 C6 Ru1 127.4(15) . . . . ?
C13 C7 C6 C12 -175.6(15) . . . . ?
C13 C7 C9 Ru1 -127.3(14) . . . . ?
C13 C7 C9 C5 176.5(16) . . . . ?
C14 N15 C22 C19 173.6(14) . . . . ?
C14 N15 C22 C3AA -9(2) . . . . ?
C14 N15 C28 C16 -177.5(17) . . . . ?
C14 C4 C11 C4AA 177(2) . . . . ?
C14 C4 C3 C1AA 177.1(16) . . . . ?
C3 C4 C11 C4AA -7(3) . . . . ?
C3 C4 C14 N15 94(2) . . . . ?
C3 C1AA C2AA C4AA -5(3) . . . . ?
C1AA C2AA C4AA C11 -1(3) . . . . ?

####################################################################### 
# 
# 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_soha090_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018344'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1-Methyl-1H-imidazole-\kN3)(1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(η6-p-cymene)ruthenium(II)] hexafluorophosphate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H28 N3 O Ru S, F6 P'
_chemical_formula_sum            'C21 H28 F6 N3 O P Ru S'
_chemical_formula_weight         616.56
_chemical_melting_point          ?
_exptl_crystal_description       block

_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5074(2)
_cell_length_b                   10.0971(3)
_cell_length_c                   13.5952(4)
_cell_angle_alpha                74.3060(9)
_cell_angle_beta                 77.5332(9)
_cell_angle_gamma                87.8246(11)
_cell_volume                     1226.53(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.026
_cell_measurement_theta_min      2.267
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0586 before and 0.0479 after correction. 
The Ratio of minimum to maximum transmission is 0.9221. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.266
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             4483
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+6.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F4A ∼ P1-F1B ∼ P1-F1A ∼ P1-F5B ∼ P1-F3A ∼ P1-F2B ∼
P1-F2A ∼ P1-F6B ∼ P1-
 F3B ∼ P1-F5A ∼ P1-F6A ∼ P1-F4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) ∼ Ueq, Uanis(C7B) ∼ Ueq, Uanis(C11B) ∼ Ueq, Uanis(C11A)
∼ Ueq, Uanis(C9B) ∼ Ueq, Uanis(C9A) ∼ Ueq, Uanis(C10B) ∼ Ueq,
Uanis(C10A) ∼ Ueq, Uanis(C6A) ∼ Ueq, Uanis(C6B) ∼ Ueq, Uanis(C8B)
∼ Ueq, Uanis(C8A) ∼ Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F2B) = Uanis(F3A) = Uanis(F6B) = Uanis(F4B) = Uanis(F5A) = Uanis(F1B) =
Uanis(F2A) = Uanis(F1A) = Uanis(F6A) = Uanis(F4A) = Uanis(F3B) = Uanis(F5B)
4. Others
 Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15B)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C7A(H7A), C8A(H8A), C10A(H10A),
 C11A(H11A), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C12A(H12A,H12B,
 H12C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C12B(H12D,H12E,H12F),
 C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.95517(3) 0.64083(3) 0.65675(2) 0.01461(11) Uani 1 1 d . . . . .
S1 S 1.14707(10) 0.49248(9) 0.69530(7) 0.0177(2) Uani 1 1 d . . . . .
O1 O 0.8353(3) 0.4593(3) 0.7101(2) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.8757(4) 0.1046(3) 0.8382(3) 0.0230(7) Uani 1 1 d . . . . .
N2 N 0.9125(3) 0.6353(3) 0.8167(2) 0.0178(6) Uani 1 1 d . . . . .
N3 N 0.7968(4) 0.6185(3) 0.9777(3) 0.0217(7) Uani 1 1 d . . . . .
C1 C 0.8133(4) 0.2240(4) 0.7949(3) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.8963(4) 0.3451(4) 0.7528(3) 0.0165(7) Uani 1 1 d . . . . .
C3 C 1.0455(4) 0.3416(4) 0.7533(3) 0.0174(7) Uani 1 1 d . . . . .
C4 C 1.1038(4) 0.2154(4) 0.7972(3) 0.0217(8) Uani 1 1 d . . . . .
H4 H 1.203681 0.210154 0.797458 0.026 Uiso 1 1 calc R . . . .
C5 C 1.0180(5) 0.0999(4) 0.8394(3) 0.0250(9) Uani 1 1 d . . . . .
H5 H 1.058377 0.015279 0.870058 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7870(5) -0.0227(4) 0.8866(4) 0.0348(11) Uani 1 1 d . . . . .
H16A H 0.709339 -0.008047 0.942830 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.847331 -0.097748 0.915493 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.745373 -0.046905 0.833620 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.6564(5) 0.2225(5) 0.7939(4) 0.0316(10) Uani 1 1 d . . . . .
H17A H 0.599942 0.197201 0.865916 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.637318 0.155303 0.757902 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.629086 0.314161 0.757154 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.7874(4) 0.6075(4) 0.8830(3) 0.0214(8) Uani 1 1 d . . . . .
H18 H 0.701815 0.582936 0.866125 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0077(4) 0.6660(4) 0.8715(3) 0.0208(8) Uani 1 1 d . . . . .
H19 H 1.106622 0.690489 0.843830 0.025 Uiso 1 1 calc R . . . .
C20 C 0.9368(5) 0.6554(4) 0.9710(3) 0.0234(8) Uani 1 1 d . . . . .
H20 H 0.976220 0.670603 1.025682 0.028 Uiso 1 1 calc R . . . .
C21 C 0.6782(5) 0.6009(5) 1.0691(3) 0.0316(10) Uani 1 1 d . . . . .
H21A H 0.648540 0.691298 1.078956 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.710005 0.545556 1.131294 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.596609 0.554159 1.058354 0.047 Uiso 1 1 calc GR . . . .
C6A C 1.0856(19) 0.8249(15) 0.5641(12) 0.019(3) Uani 0.602(16) 1 d . U P A 1
C7A C 1.0792(18) 0.7341(17) 0.5013(12) 0.020(4) Uani 0.602(16) 1 d . U P A 1
H7A H 1.166699 0.706585 0.464070 0.024 Uiso 0.602(16) 1 calc R . P A 1
C8A C 0.9482(17) 0.6836(19) 0.4925(14) 0.018(3) Uani 0.602(16) 1 d . U P A 1
H8A H 0.947990 0.623868 0.449249 0.021 Uiso 0.602(16) 1 calc R . P A 1
C9A C 0.8156(19) 0.7222(15) 0.5486(14) 0.016(3) Uani 0.602(16) 1 d . U P A 1
C10A C 0.818(2) 0.816(2) 0.6096(18) 0.019(4) Uani 0.602(16) 1 d . U P A 1
H10A H 0.729975 0.845776 0.644191 0.022 Uiso 0.602(16) 1 calc R . P A 1
C11A C 0.9524(17) 0.8648(19) 0.6194(14) 0.019(3) Uani 0.602(16) 1 d . U P A 1
H11A H 0.953028 0.924211 0.662818 0.023 Uiso 0.602(16) 1 calc R . P A 1
C12A C 1.2287(10) 0.8721(11) 0.5765(9) 0.036(3) Uani 0.602(16) 1 d . . P A 1
H12A H 1.212460 0.914153 0.635020 0.054 Uiso 0.602(16) 1 calc GR . P A 1
H12B H 1.274873 0.939828 0.512101 0.054 Uiso 0.602(16) 1 calc GR . P A 1
H12C H 1.291243 0.792888 0.590552 0.054 Uiso 0.602(16) 1 calc GR . P A 1
C13A C 0.6760(9) 0.6590(10) 0.5424(6) 0.023(2) Uani 0.602(16) 1 d . . P A 1
H13A H 0.699702 0.567294 0.528911 0.027 Uiso 0.602(16) 1 calc R . P A 1
C14A C 0.6252(16) 0.7490(14) 0.4470(12) 0.031(3) Uani 0.602(16) 1 d . . P A 1
H14A H 0.596831 0.838680 0.458763 0.046 Uiso 0.602(16) 1 calc GR . P A 1
H14B H 0.542577 0.703991 0.436005 0.046 Uiso 0.602(16) 1 calc GR . P A 1
H14C H 0.703779 0.761870 0.385022 0.046 Uiso 0.602(16) 1 calc GR . P A 1
C15A C 0.5601(9) 0.6345(11) 0.6418(7) 0.030(2) Uani 0.602(16) 1 d . . P A 1
H15A H 0.597097 0.575122 0.700135 0.045 Uiso 0.602(16) 1 calc GR . P A 1
H15B H 0.475711 0.589921 0.632806 0.045 Uiso 0.602(16) 1 calc GR . P A 1
H15C H 0.532417 0.722783 0.656651 0.045 Uiso 0.602(16) 1 calc GR . P A 1
C6B C 1.099(3) 0.798(2) 0.5406(16) 0.016(5) Uani 0.398(16) 1 d . U P A 2
C7B C 1.053(3) 0.710(2) 0.4881(19) 0.016(5) Uani 0.398(16) 1 d . U P A 2
H7B H 1.121620 0.666720 0.445498 0.019 Uiso 0.398(16) 1 calc R . P A 2
C8B C 0.904(3) 0.687(3) 0.500(2) 0.019(5) Uani 0.398(16) 1 d . U P A 2
H8B H 0.874031 0.623170 0.467617 0.023 Uiso 0.398(16) 1 calc R . P A 2
C9B C 0.796(3) 0.755(2) 0.558(2) 0.015(5) Uani 0.398(16) 1 d . U P A 2
C10B C 0.844(3) 0.839(3) 0.609(3) 0.020(6) Uani 0.398(16) 1 d . U P A 2
H10B H 0.775623 0.884247 0.650544 0.023 Uiso 0.398(16) 1 calc R . P A 2
C11B C 0.992(2) 0.860(3) 0.6019(18) 0.014(5) Uani 0.398(16) 1 d . U P A 2
H11B H 1.021121 0.917456 0.639472 0.017 Uiso 0.398(16) 1 calc R . P A 2
C12B C 1.2560(13) 0.8219(15) 0.5354(11) 0.028(3) Uani 0.398(16) 1 d . . P A 2
H12D H 1.266904 0.844307 0.599199 0.042 Uiso 0.398(16) 1 calc GR . P A 2
H12E H 1.294190 0.898412 0.474465 0.042 Uiso 0.398(16) 1 calc GR . P A 2
H12F H 1.309169 0.738451 0.529233 0.042 Uiso 0.398(16) 1 calc GR . P A 2
C13B C 0.6383(12) 0.7326(16) 0.5592(9) 0.025(3) Uani 0.398(16) 1 d . . P A 2
H13B H 0.580216 0.781434 0.608716 0.030 Uiso 0.398(16) 1 calc R . P A 2
C14B C 0.610(2) 0.802(2) 0.4514(17) 0.028(4) Uani 0.398(16) 1 d . . P A 2
H14D H 0.655095 0.749177 0.402410 0.042 Uiso 0.398(16) 1 calc GR . P A 2
H14E H 0.651588 0.895508 0.427326 0.042 Uiso 0.398(16) 1 calc GR . P A 2
H14F H 0.506243 0.805603 0.455013 0.042 Uiso 0.398(16) 1 calc GR . P A 2
C15B C 0.5863(17) 0.5858(19) 0.595(2) 0.059(7) Uani 0.398(16) 1 d . . P A 2
H15D H 0.483589 0.581908 0.594954 0.089 Uiso 0.398(16) 1 calc GR . P A 2
H15E H 0.600498 0.545012 0.666548 0.089 Uiso 0.398(16) 1 calc GR . P A 2
H15F H 0.640657 0.534509 0.548407 0.089 Uiso 0.398(16) 1 calc GR . P A 2
P1 P 0.39002(13) 0.85849(13) 0.85955(10) 0.0327(3) Uani 1 1 d D . . . .
F1A F 0.2898(6) 0.8876(6) 0.7745(4) 0.0536(5) Uani 0.628(3) 1 d D . P B 1
F2A F 0.4769(6) 0.8488(6) 0.9494(4) 0.0536(5) Uani 0.628(3) 1 d D . P B 1
F3A F 0.4007(6) 0.7058(6) 0.8643(4) 0.0536(5) Uani 0.628(3) 1 d D . P B 1
F4A F 0.3707(6) 1.0205(6) 0.8604(4) 0.0536(5) Uani 0.628(3) 1 d D . P B 1
F5A F 0.5369(7) 0.8939(9) 0.7763(5) 0.0536(5) Uani 0.628(3) 1 d D . P B 1
F6A F 0.2402(9) 0.8316(9) 0.9468(8) 0.0536(5) Uani 0.628(3) 1 d D . P B 1
F1B F 0.3020(9) 0.9623(10) 0.7882(7) 0.0536(5) Uani 0.372(3) 1 d D . P B 2
F2B F 0.4798(9) 0.7360(9) 0.9197(7) 0.0536(5) Uani 0.372(3) 1 d D . P B 2
F3B F 0.5212(12) 0.9179(15) 0.7582(9) 0.0536(5) Uani 0.372(3) 1 d D . P B 2
F4B F 0.2519(15) 0.8073(14) 0.9485(13) 0.0536(5) Uani 0.372(3) 1 d D . P B 2
F5B F 0.3576(10) 0.7449(10) 0.7992(7) 0.0536(5) Uani 0.372(3) 1 d D . P B 2
F6B F 0.4386(10) 0.9538(10) 0.9190(7) 0.0536(5) Uani 0.372(3) 1 d 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
Ru1 S1 2.3723(10) . ?
Ru1 O1 2.065(3) . ?
Ru1 N2 2.110(3) . ?
Ru1 C6A 2.194(14) . ?
Ru1 C7A 2.162(15) . ?
Ru1 C8A 2.172(18) . ?
Ru1 C9A 2.169(19) . ?
Ru1 C10A 2.19(2) . ?
Ru1 C11A 2.180(18) . ?
Ru1 C6B 2.18(2) . ?
Ru1 C7B 2.21(2) . ?
Ru1 C8B 2.21(3) . ?
Ru1 C9B 2.31(3) . ?
Ru1 C10B 2.23(3) . ?
Ru1 C11B 2.15(3) . ?
S1 C3 1.735(4) . ?
O1 C2 1.318(5) . ?
N1 C1 1.365(5) . ?
N1 C5 1.355(6) . ?
N1 C16 1.478(5) . ?
N2 C18 1.316(5) . ?
N2 C19 1.380(5) . ?
N3 C18 1.344(5) . ?
N3 C20 1.373(6) . ?
N3 C21 1.463(5) . ?
C1 C2 1.395(6) . ?
C1 C17 1.496(6) . ?
C2 C3 1.419(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.365(6) . ?
C19 C20 1.353(6) . ?
C6A C7A 1.423(17) . ?
C6A C11A 1.429(19) . ?
C6A C12A 1.516(19) . ?
C7A C8A 1.40(2) . ?
C8A C9A 1.42(2) . ?
C9A C10A 1.42(3) . ?
C9A C13A 1.52(2) . ?
C10A C11A 1.43(2) . ?
C13A C14A 1.530(16) . ?
C13A C15A 1.516(13) . ?
C6B C7B 1.42(2) . ?
C6B C11B 1.41(3) . ?
C6B C12B 1.50(3) . ?
C7B C8B 1.42(3) . ?
C8B C9B 1.43(3) . ?
C9B C10B 1.38(4) . ?
C9B C13B 1.52(3) . ?
C10B C11B 1.41(4) . ?
C13B C14B 1.52(2) . ?
C13B C15B 1.50(2) . ?
P1 F1A 1.613(6) . ?
P1 F2A 1.597(5) . ?
P1 F3A 1.526(5) . ?
P1 F4A 1.642(5) . ?
P1 F5A 1.580(7) . ?
P1 F6A 1.623(7) . ?
P1 F1B 1.572(9) . ?
P1 F2B 1.612(9) . ?
P1 F3B 1.637(10) . ?
P1 F4B 1.576(11) . ?
P1 F5B 1.652(8) . ?
P1 F6B 1.552(8) . ?

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 Ru1 S1 83.12(8) . . ?
O1 Ru1 N2 83.62(11) . . ?
O1 Ru1 C6A 166.5(4) . . ?
O1 Ru1 C7A 128.6(5) . . ?
O1 Ru1 C8A 97.9(5) . . ?
O1 Ru1 C9A 89.5(4) . . ?
O1 Ru1 C10A 110.4(5) . . ?
O1 Ru1 C11A 146.7(4) . . ?
O1 Ru1 C6B 154.9(6) . . ?
O1 Ru1 C7B 117.6(6) . . ?
O1 Ru1 C8B 92.9(8) . . ?
O1 Ru1 C9B 93.8(6) . . ?
O1 Ru1 C10B 119.1(8) . . ?
O1 Ru1 C11B 156.6(6) . . ?
N2 Ru1 S1 85.14(9) . . ?
N2 Ru1 C6A 109.8(4) . . ?
N2 Ru1 C7A 146.8(5) . . ?
N2 Ru1 C8A 164.1(5) . . ?
N2 Ru1 C9A 126.2(5) . . ?
N2 Ru1 C10A 96.2(6) . . ?
N2 Ru1 C11A 88.6(5) . . ?
N2 Ru1 C6B 120.9(6) . . ?
N2 Ru1 C7B 158.5(6) . . ?
N2 Ru1 C8B 154.3(7) . . ?
N2 Ru1 C9B 117.9(7) . . ?
N2 Ru1 C10B 94.5(9) . . ?
N2 Ru1 C11B 94.8(7) . . ?
C6A Ru1 S1 97.8(5) . . ?
C7A Ru1 S1 90.9(4) . . ?
C7A Ru1 C6A 38.1(5) . . ?
C7A Ru1 C8A 37.8(5) . . ?
C7A Ru1 C9A 68.8(6) . . ?
C7A Ru1 C10A 80.6(7) . . ?
C7A Ru1 C11A 68.4(6) . . ?
C8A Ru1 S1 110.7(5) . . ?
C8A Ru1 C6A 69.1(6) . . ?
C8A Ru1 C10A 68.4(8) . . ?
C8A Ru1 C11A 81.5(7) . . ?
C9A Ru1 S1 146.8(4) . . ?
C9A Ru1 C6A 82.4(6) . . ?
C9A Ru1 C8A 38.3(5) . . ?
C9A Ru1 C10A 38.0(7) . . ?
C9A Ru1 C11A 69.4(6) . . ?
C10A Ru1 S1 166.4(5) . . ?
C10A Ru1 C6A 69.0(7) . . ?
C11A Ru1 S1 128.5(4) . . ?
C11A Ru1 C6A 38.1(5) . . ?
C11A Ru1 C10A 38.3(6) . . ?
C6B Ru1 S1 93.1(7) . . ?
C6B Ru1 C7B 37.6(6) . . ?
C6B Ru1 C8B 67.5(9) . . ?
C6B Ru1 C9B 79.8(9) . . ?
C6B Ru1 C10B 67.9(10) . . ?
C7B Ru1 S1 93.5(7) . . ?
C7B Ru1 C8B 37.3(7) . . ?
C7B Ru1 C9B 67.1(9) . . ?
C7B Ru1 C10B 78.7(11) . . ?
C8B Ru1 S1 119.8(7) . . ?
C8B Ru1 C9B 36.7(8) . . ?
C8B Ru1 C10B 65.0(12) . . ?
C9B Ru1 S1 156.4(6) . . ?
C10B Ru1 S1 157.7(8) . . ?
C10B Ru1 C9B 35.4(10) . . ?
C11B Ru1 S1 120.1(6) . . ?
C11B Ru1 C6B 37.9(7) . . ?
C11B Ru1 C7B 67.3(9) . . ?
C11B Ru1 C8B 78.5(11) . . ?
C11B Ru1 C9B 66.2(9) . . ?
C11B Ru1 C10B 37.6(9) . . ?
C3 S1 Ru1 97.66(13) . . ?
C2 O1 Ru1 118.9(2) . . ?
C1 N1 C16 119.8(4) . . ?
C5 N1 C1 121.6(3) . . ?
C5 N1 C16 118.6(4) . . ?
C18 N2 Ru1 126.4(3) . . ?
C18 N2 C19 106.4(3) . . ?
C19 N2 Ru1 127.2(3) . . ?
C18 N3 C20 107.2(3) . . ?
C18 N3 C21 126.2(4) . . ?
C20 N3 C21 126.5(4) . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 C17 119.2(4) . . ?
C2 C1 C17 121.1(4) . . ?
O1 C2 C1 119.1(3) . . ?
O1 C2 C3 121.5(3) . . ?
C1 C2 C3 119.4(3) . . ?
C2 C3 S1 118.2(3) . . ?
C4 C3 S1 123.5(3) . . ?
C4 C3 C2 118.2(4) . . ?
C5 C4 C3 120.4(4) . . ?
N1 C5 C4 120.7(4) . . ?
N2 C18 N3 110.9(4) . . ?
C20 C19 N2 108.8(4) . . ?
C19 C20 N3 106.6(4) . . ?
C7A C6A Ru1 69.7(8) . . ?
C7A C6A C11A 117.7(17) . . ?
C7A C6A C12A 121.2(15) . . ?
C11A C6A Ru1 70.4(10) . . ?
C11A C6A C12A 121.0(14) . . ?
C12A C6A Ru1 128.6(9) . . ?
C6A C7A Ru1 72.2(9) . . ?
C8A C7A Ru1 71.5(10) . . ?
C8A C7A C6A 122.3(17) . . ?
C7A C8A Ru1 70.7(10) . . ?
C7A C8A C9A 119.9(18) . . ?
C9A C8A Ru1 70.7(11) . . ?
C8A C9A Ru1 70.9(10) . . ?
C8A C9A C13A 118.5(14) . . ?
C10A C9A Ru1 71.9(12) . . ?
C10A C9A C8A 119.2(18) . . ?
C10A C9A C13A 122.2(15) . . ?
C13A C9A Ru1 128.0(9) . . ?
C9A C10A Ru1 70.2(11) . . ?
C9A C10A C11A 120.4(19) . . ?
C11A C10A Ru1 70.4(11) . . ?
C6A C11A Ru1 71.5(9) . . ?
C6A C11A C10A 120.4(19) . . ?
C10A C11A Ru1 71.3(11) . . ?
C9A C13A C14A 108.0(10) . . ?
C15A C13A C9A 114.3(9) . . ?
C15A C13A C14A 112.6(9) . . ?
C7B C6B Ru1 72.1(14) . . ?
C7B C6B C12B 122(2) . . ?
C11B C6B Ru1 69.9(14) . . ?
C11B C6B C7B 118(3) . . ?
C11B C6B C12B 120(2) . . ?
C12B C6B Ru1 127.0(14) . . ?
C6B C7B Ru1 70.3(13) . . ?
C8B C7B Ru1 71.6(16) . . ?
C8B C7B C6B 119(3) . . ?
C7B C8B Ru1 71.1(15) . . ?
C7B C8B C9B 123(3) . . ?
C9B C8B Ru1 75.3(18) . . ?
C8B C9B Ru1 68.0(15) . . ?
C8B C9B C13B 119(2) . . ?
C10B C9B Ru1 69.2(18) . . ?
C10B C9B C8B 116(3) . . ?
C10B C9B C13B 124(2) . . ?
C13B C9B Ru1 134.3(14) . . ?
C9B C10B Ru1 75.4(16) . . ?
C9B C10B C11B 122(3) . . ?
C11B C10B Ru1 68.2(16) . . ?
C6B C11B Ru1 72.2(15) . . ?
C6B C11B C10B 122(3) . . ?
C10B C11B Ru1 74.2(17) . . ?
C9B C13B C14B 108.8(14) . . ?
C15B C13B C9B 115.4(13) . . ?
C15B C13B C14B 111.0(15) . . ?
F1A P1 F4A 87.5(3) . . ?
F1A P1 F6A 85.8(5) . . ?
F2A P1 F1A 171.3(3) . . ?
F2A P1 F4A 84.6(3) . . ?
F2A P1 F6A 89.8(5) . . ?
F3A P1 F1A 92.8(3) . . ?
F3A P1 F2A 94.9(3) . . ?
F3A P1 F4A 176.7(3) . . ?
F3A P1 F5A 92.1(4) . . ?
F3A P1 F6A 91.4(4) . . ?
F5A P1 F1A 95.2(3) . . ?
F5A P1 F2A 88.7(3) . . ?
F5A P1 F4A 91.1(4) . . ?
F5A P1 F6A 176.3(5) . . ?
F6A P1 F4A 85.3(3) . . ?
F1B P1 F2B 170.3(5) . . ?
F1B P1 F3B 81.2(5) . . ?
F1B P1 F4B 92.7(8) . . ?
F1B P1 F5B 86.5(5) . . ?
F2B P1 F3B 96.1(5) . . ?
F2B P1 F5B 84.0(5) . . ?
F3B P1 F5B 86.5(6) . . ?
F4B P1 F2B 89.5(7) . . ?
F4B P1 F3B 173.5(8) . . ?
F4B P1 F5B 90.9(7) . . ?
F6B P1 F1B 100.4(6) . . ?
F6B P1 F2B 88.9(5) . . ?
F6B P1 F3B 91.2(6) . . ?
F6B P1 F4B 92.1(7) . . ?
F6B P1 F5B 172.3(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 S1 C3 C2 5.4(3) . . . . ?
Ru1 S1 C3 C4 -177.2(3) . . . . ?
Ru1 O1 C2 C1 175.9(3) . . . . ?
Ru1 O1 C2 C3 -6.4(4) . . . . ?
Ru1 N2 C18 N3 -177.4(2) . . . . ?
Ru1 N2 C19 C20 177.5(3) . . . . ?
Ru1 C6A C7A C8A 53.2(13) . . . . ?
Ru1 C6A C11A C10A -53.9(15) . . . . ?
Ru1 C7A C8A C9A 52.8(14) . . . . ?
Ru1 C8A C9A C10A 55.2(15) . . . . ?
Ru1 C8A C9A C13A -123.6(12) . . . . ?
Ru1 C9A C10A C11A 51.4(16) . . . . ?
Ru1 C9A C13A C14A -175.0(10) . . . . ?
Ru1 C9A C13A C15A 58.8(14) . . . . ?
Ru1 C10A C11A C6A 54.0(14) . . . . ?
Ru1 C6B C7B C8B 54(2) . . . . ?
Ru1 C6B C11B C10B -58(2) . . . . ?
Ru1 C7B C8B C9B 57(2) . . . . ?
Ru1 C8B C9B C10B 51(2) . . . . ?
Ru1 C8B C9B C13B -129.6(18) . . . . ?
Ru1 C9B C10B C11B 52(3) . . . . ?
Ru1 C9B C13B C14B -156.6(17) . . . . ?
Ru1 C9B C13B C15B -31(3) . . . . ?
Ru1 C10B C11B C6B 57(2) . . . . ?
S1 C3 C4 C5 -178.5(3) . . . . ?
O1 C2 C3 S1 -0.4(5) . . . . ?
O1 C2 C3 C4 -178.0(3) . . . . ?
N1 C1 C2 O1 179.2(3) . . . . ?
N1 C1 C2 C3 1.5(6) . . . . ?
N2 C19 C20 N3 -0.2(4) . . . . ?
C1 N1 C5 C4 0.1(6) . . . . ?
C1 C2 C3 S1 177.3(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 N1 1.1(6) . . . . ?
C5 N1 C1 C2 -1.4(6) . . . . ?
C5 N1 C1 C17 178.8(4) . . . . ?
C16 N1 C1 C2 177.6(4) . . . . ?
C16 N1 C1 C17 -2.2(6) . . . . ?
C16 N1 C5 C4 -179.0(4) . . . . ?
C17 C1 C2 O1 -1.0(6) . . . . ?
C17 C1 C2 C3 -178.7(4) . . . . ?
C18 N2 C19 C20 0.2(4) . . . . ?
C18 N3 C20 C19 0.2(4) . . . . ?
C19 N2 C18 N3 -0.1(4) . . . . ?
C20 N3 C18 N2 -0.1(5) . . . . ?
C21 N3 C18 N2 177.2(4) . . . . ?
C21 N3 C20 C19 -177.1(4) . . . . ?
C6A C7A C8A Ru1 -53.5(13) . . . . ?
C6A C7A C8A C9A -1(2) . . . . ?
C7A C6A C11A Ru1 52.9(12) . . . . ?
C7A C6A C11A C10A -1(2) . . . . ?
C7A C8A C9A Ru1 -52.8(13) . . . . ?
C7A C8A C9A C10A 2(2) . . . . ?
C7A C8A C9A C13A -176.4(13) . . . . ?
C8A C9A C10A Ru1 -54.8(14) . . . . ?
C8A C9A C10A C11A -3(3) . . . . ?
C8A C9A C13A C14A -87.6(15) . . . . ?
C8A C9A C13A C15A 146.1(14) . . . . ?
C9A C10A C11A Ru1 -51.3(16) . . . . ?
C9A C10A C11A C6A 3(3) . . . . ?
C10A C9A C13A C14A 93.6(17) . . . . ?
C10A C9A C13A C15A -32.7(19) . . . . ?
C11A C6A C7A Ru1 -53.2(12) . . . . ?
C11A C6A C7A C8A 0(2) . . . . ?
C12A C6A C7A Ru1 123.6(12) . . . . ?
C12A C6A C7A C8A 176.9(13) . . . . ?
C12A C6A C11A Ru1 -124.0(11) . . . . ?
C12A C6A C11A C10A -177.9(14) . . . . ?
C13A C9A C10A Ru1 124.0(14) . . . . ?
C13A C9A C10A C11A 175.4(15) . . . . ?
C6B C7B C8B Ru1 -53.6(19) . . . . ?
C6B C7B C8B C9B 4(4) . . . . ?
C7B C6B C11B Ru1 55.8(18) . . . . ?
C7B C6B C11B C10B -2(4) . . . . ?
C7B C8B C9B Ru1 -55(2) . . . . ?
C7B C8B C9B C10B -4(4) . . . . ?
C7B C8B C9B C13B 175(2) . . . . ?
C8B C9B C10B Ru1 -50(2) . . . . ?
C8B C9B C10B C11B 2(4) . . . . ?
C8B C9B C13B C14B -70(2) . . . . ?
C8B C9B C13B C15B 56(3) . . . . ?
C9B C10B C11B Ru1 -56(3) . . . . ?
C9B C10B C11B C6B 1(4) . . . . ?
C10B C9B C13B C14B 110(3) . . . . ?
C10B C9B C13B C15B -125(3) . . . . ?
C11B C6B C7B Ru1 -54.7(18) . . . . ?
C11B C6B C7B C8B 0(3) . . . . ?
C12B C6B C7B Ru1 122.9(18) . . . . ?
C12B C6B C7B C8B 177.1(19) . . . . ?
C12B C6B C11B Ru1 -121.8(17) . . . . ?
C12B C6B C11B C10B -179(2) . . . . ?
C13B C9B C10B Ru1 130(2) . . . . ?
C13B C9B C10B C11B -178(2) . . . . ?

####################################################################### 
# 
# 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_cu_soha107a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2018356'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1,3,5-Triaza-7-phosphaadamantane-\kP)(1,2-Dimethyl-3-oxo-\kO-pyridine-
4(1H)-thionato-\kS)(η6-p-cymene)ruhtenium(II)] hexafluorophosphate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H34 N4 O P Ru S, F6 P'
_chemical_formula_sum            'C23 H34 F6 N4 O P2 Ru S'
_chemical_formula_weight         691.61
_chemical_melting_point          ?
_exptl_crystal_description       block

_exptl_crystal_colour            'clear red'
_diffrn_ambient_temperature      100.0
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8476(5)
_cell_length_b                   11.4425(6)
_cell_length_c                   13.8462(7)
_cell_angle_alpha                82.475(2)
_cell_angle_beta                 79.907(2)
_cell_angle_gamma                88.353(2)
_cell_volume                     1368.17(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      3.269
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    7.061
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1387 before and 0.0746 after correction. 
The Ratio of minimum to maximum transmission is 0.9195. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33825
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.612
_diffrn_reflns_theta_min         3.269
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             5339
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.2560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F1B_5) ∼ Ueq, Uanis(F1A_5) ∼ Ueq: with sigma of 0.05 and sigma
for terminal atoms of 0.01
Uanis(F4A_5) ∼ Ueq, Uanis(F6B_5) ∼ Ueq: with sigma of 0.05 and sigma
for terminal atoms of 0.01
Uanis(F6A_5) ∼ Ueq, Uanis(F4B_5) ∼ Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F3A_5) ∼ Ueq, Uanis(F5B_5) ∼ Ueq: with sigma of 0.05 and sigma
for terminal atoms of 0.01
Uanis(F3B_5) ∼ Ueq, Uanis(F5A_5) ∼ Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F2B_5) ∼ Ueq, Uanis(F2A_5) ∼ Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F5B_5) = Uanis(F3A_5)
Uanis(F1B_5) = Uanis(F1A_5)
Uanis(P1A_5) = Uanis(P1B_5)
Uanis(F6A_5) = Uanis(F4B_5)
4. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,
 H20b), C21(H21a,H21b)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C7(H7), C5(H5), C4(H4a)
6.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C22(H22a,H22b,
 H22c), C0AA(H0Aa,H0Ab,H0Ac)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.19423(2) 0.28245(2) 0.70633(2) 0.01934(6) Uani 1 1 d . . . . .
S1 S 0.11670(6) 0.33159(5) 0.55029(4) 0.02253(12) Uani 1 1 d . . . . .
P1 P -0.00687(6) 0.39919(5) 0.76553(4) 0.01929(12) Uani 1 1 d . . . . .
O1 O 0.03120(18) 0.14961(14) 0.72235(11) 0.0240(3) Uani 1 1 d . . . . .
N1 N -0.1965(2) 0.02257(17) 0.57311(14) 0.0246(4) Uani 1 1 d . . . . .
N2 N -0.1474(2) 0.61587(17) 0.73711(14) 0.0268(4) Uani 1 1 d . . . . .
N3 N -0.1751(2) 0.51822(17) 0.90990(14) 0.0258(4) Uani 1 1 d . . . . .
N4 N -0.3161(2) 0.4424(2) 0.79289(17) 0.0330(5) Uani 1 1 d . . . . .
C1 C -0.1347(3) 0.0412(2) 0.65371(17) 0.0243(5) Uani 1 1 d . . . . .
C2 C -0.0334(3) 0.13534(19) 0.64609(16) 0.0212(4) Uani 1 1 d . . . . .
C3 C -0.0037(3) 0.21251(19) 0.55626(16) 0.0216(4) Uani 1 1 d . . . . .
C4 C -0.0711(3) 0.1889(2) 0.47649(17) 0.0249(5) Uani 1 1 d . . . . .
H4 H -0.051518 0.239212 0.415463 0.030 Uiso 1 1 calc R . . . .
C5 C -0.1646(3) 0.0939(2) 0.48636(17) 0.0273(5) Uani 1 1 d . . . . .
H5 H -0.207888 0.077526 0.431474 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4445(3) 0.2960(2) 0.62993(18) 0.0317(5) Uani 1 1 d . . . . .
C7 C 0.4036(3) 0.3882(2) 0.68868(19) 0.0286(5) Uani 1 1 d . . . . .
H7 H 0.404590 0.471592 0.656161 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3427(3) 0.3626(2) 0.79049(17) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.300928 0.428772 0.828006 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3147(3) 0.2443(2) 0.83645(17) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.3473(3) 0.1539(2) 0.77483(18) 0.0264(5) Uani 1 1 d . . . . .
H10 H 0.308834 0.072418 0.800623 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4162(3) 0.1792(2) 0.67363(18) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.420757 0.115730 0.629913 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5129(3) 0.3234(3) 0.5223(2) 0.0417(7) Uani 1 1 d . . . . .
H12A H 0.518199 0.251209 0.490757 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.616444 0.354961 0.515970 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.448603 0.381907 0.490018 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.2557(3) 0.2160(2) 0.94615(17) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.220435 0.291197 0.972761 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3918(3) 0.1671(3) 0.99519(19) 0.0383(6) Uani 1 1 d . . . . .
H14A H 0.428241 0.093427 0.969869 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.358567 0.152072 1.067000 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.475121 0.224784 0.979886 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.1213(3) 0.1300(2) 0.97031(19) 0.0346(6) Uani 1 1 d . . . . .
H15A H 0.042194 0.158029 0.931171 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.077855 0.124855 1.040877 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.157562 0.051905 0.954361 0.052 Uiso 1 1 calc GR . . . .
C16 C -0.0105(3) 0.5490(2) 0.69929(16) 0.0234(4) Uani 1 1 d . . . . .
H16A H 0.082379 0.591515 0.705659 0.028 Uiso 1 1 calc R . . . .
H16B H -0.007848 0.544093 0.628150 0.028 Uiso 1 1 calc R . . . .
C17 C -0.0420(3) 0.4388(2) 0.89357(16) 0.0254(5) Uani 1 1 d . . . . .
H17A H -0.060188 0.366140 0.941259 0.031 Uiso 1 1 calc R . . . .
H17B H 0.050197 0.477718 0.905656 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2035(3) 0.3523(2) 0.76204(19) 0.0301(5) Uani 1 1 d . . . . .
H18A H -0.210649 0.337866 0.694035 0.036 Uiso 1 1 calc R . . . .
H18B H -0.226703 0.277580 0.806493 0.036 Uiso 1 1 calc R . . . .
C19 C -0.1535(3) 0.6294(2) 0.84205(17) 0.0264(5) Uani 1 1 d . . . . .
H19A H -0.238829 0.683848 0.862100 0.032 Uiso 1 1 calc R . . . .
H19B H -0.056942 0.666222 0.849286 0.032 Uiso 1 1 calc R . . . .
C20 C -0.3155(3) 0.4628(2) 0.89572(19) 0.0329(6) Uani 1 1 d . . . . .
H20A H -0.404395 0.513484 0.917137 0.040 Uiso 1 1 calc R . . . .
H20B H -0.328941 0.386257 0.938763 0.040 Uiso 1 1 calc R . . . .
C21 C -0.2876(3) 0.5552(2) 0.72819(19) 0.0337(6) Uani 1 1 d . . . . .
H21A H -0.280892 0.540431 0.658689 0.040 Uiso 1 1 calc R . . . .
H21B H -0.376593 0.608163 0.743612 0.040 Uiso 1 1 calc R . . . .
C22 C -0.2973(3) -0.0800(2) 0.5799(2) 0.0341(6) Uani 1 1 d . . . . .
H22A H -0.322800 -0.086089 0.514712 0.051 Uiso 1 1 calc GR . . . .
H22B H -0.391850 -0.069835 0.626992 0.051 Uiso 1 1 calc GR . . . .
H22C H -0.244205 -0.151961 0.602667 0.051 Uiso 1 1 calc GR . . . .
C0AA C -0.1750(3) -0.0394(2) 0.74780(18) 0.0318(5) Uani 1 1 d . . . . .
H0AA H -0.137615 -0.119089 0.737657 0.048 Uiso 1 1 calc GR . . . .
H0AB H -0.286744 -0.040788 0.768531 0.048 Uiso 1 1 calc GR . . . .
H0AC H -0.127152 -0.011393 0.799147 0.048 Uiso 1 1 calc GR . . . .
P1A_5 P 0.69077(15) 0.21908(15) 0.21451(14) 0.0244(3) Uani 0.915(8) 1 d . . P A
1
P1B_5 P 0.685(2) 0.2407(15) 0.1933(13) 0.0244(3) Uani 0.085(8) 1 d . . P A 2
F1A_5 F 0.8587(2) 0.2047(2) 0.2427(2) 0.0408(6) Uani 0.915(8) 1 d . U P A 1
F1B_5 F 0.856(3) 0.213(3) 0.205(2) 0.0408(6) Uani 0.085(8) 1 d . U P A 2
F2A_5 F 0.5207(2) 0.2299(3) 0.1918(2) 0.0500(8) Uani 0.915(8) 1 d . U P A 1
F2B_5 F 0.548(3) 0.291(3) 0.147(2) 0.048(8) Uani 0.085(8) 1 d . U P A 2
F3A_5 F 0.6447(6) 0.2986(3) 0.3011(3) 0.0442(7) Uani 0.915(8) 1 d . U P A 1
F3B_5 F 0.603(4) 0.123(3) 0.255(3) 0.067(9) Uani 0.085(8) 1 d . U P A 2
F4A_5 F 0.7361(3) 0.1372(3) 0.12903(19) 0.0471(7) Uani 0.915(8) 1 d . U P A 1
F4B_5 F 0.729(5) 0.355(3) 0.168(2) 0.0532(7) Uani 0.085(8) 1 d . U P A 2
F5A_5 F 0.6430(3) 0.1032(2) 0.29308(18) 0.0386(6) Uani 0.915(8) 1 d . U P A 1
F5B_5 F 0.643(8) 0.327(4) 0.287(4) 0.0442(7) Uani 0.085(8) 1 d . U P A 2
F6A_5 F 0.7442(4) 0.3335(2) 0.1370(2) 0.0532(7) Uani 0.915(8) 1 d . U P A 1
F6B_5 F 0.759(3) 0.187(3) 0.104(2) 0.040(6) Uani 0.085(8) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3735(5) . ?
Ru1 P1 2.2937(6) . ?
Ru1 O1 2.0895(15) . ?
Ru1 C6 2.280(2) . ?
Ru1 C7 2.202(2) . ?
Ru1 C8 2.193(2) . ?
Ru1 C9 2.239(2) . ?
Ru1 C10 2.206(2) . ?
Ru1 C11 2.270(2) . ?
S1 C3 1.738(2) . ?
P1 C16 1.837(2) . ?
P1 C17 1.859(2) . ?
P1 C18 1.846(2) . ?
O1 C2 1.316(3) . ?
N1 C1 1.369(3) . ?
N1 C5 1.351(3) . ?
N1 C22 1.477(3) . ?
N2 C16 1.468(3) . ?
N2 C19 1.473(3) . ?
N2 C21 1.471(3) . ?
N3 C17 1.471(3) . ?
N3 C19 1.475(3) . ?
N3 C20 1.465(3) . ?
N4 C18 1.465(3) . ?
N4 C20 1.473(3) . ?
N4 C21 1.472(4) . ?
C1 C2 1.402(3) . ?
C1 C0AA 1.489(3) . ?
C2 C3 1.417(3) . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(4) . ?
C6 C11 1.403(4) . ?
C6 C12 1.503(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.414(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.427(3) . ?
C9 C10 1.418(3) . ?
C9 C13 1.512(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.422(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.540(3) . ?
C13 C15 1.529(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
P1A_5 F1A_5 1.600(2) . ?
P1A_5 F2A_5 1.588(2) . ?
P1A_5 F3A_5 1.589(4) . ?
P1A_5 F4A_5 1.594(2) . ?
P1A_5 F5A_5 1.617(2) . ?
P1A_5 F6A_5 1.607(3) . ?
P1B_5 F1B_5 1.56(3) . ?
P1B_5 F2B_5 1.53(3) . ?
P1B_5 F3B_5 1.61(3) . ?
P1B_5 F4B_5 1.36(4) . ?
P1B_5 F5B_5 1.71(6) . ?
P1B_5 F6B_5 1.49(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 S1 85.75(2) . . ?
O1 Ru1 S1 82.72(4) . . ?
O1 Ru1 P1 85.94(5) . . ?
O1 Ru1 C6 132.15(8) . . ?
O1 Ru1 C7 166.80(8) . . ?
O1 Ru1 C8 141.26(8) . . ?
O1 Ru1 C9 105.97(7) . . ?
O1 Ru1 C10 89.04(8) . . ?
O1 Ru1 C11 101.27(8) . . ?
C6 Ru1 S1 89.43(6) . . ?
C6 Ru1 P1 140.63(7) . . ?
C7 Ru1 S1 102.02(7) . . ?
C7 Ru1 P1 106.58(7) . . ?
C7 Ru1 C6 36.79(9) . . ?
C7 Ru1 C9 67.86(9) . . ?
C7 Ru1 C10 79.18(9) . . ?
C7 Ru1 C11 65.68(9) . . ?
C8 Ru1 S1 135.48(6) . . ?
C8 Ru1 P1 90.30(6) . . ?
C8 Ru1 C6 66.60(9) . . ?
C8 Ru1 C7 37.52(9) . . ?
C8 Ru1 C9 37.55(9) . . ?
C8 Ru1 C10 66.89(9) . . ?
C8 Ru1 C11 77.97(9) . . ?
C9 Ru1 S1 168.49(6) . . ?
C9 Ru1 P1 102.13(6) . . ?
C9 Ru1 C6 79.15(9) . . ?
C9 Ru1 C11 66.65(9) . . ?
C10 Ru1 S1 138.05(6) . . ?
C10 Ru1 P1 134.75(6) . . ?
C10 Ru1 C6 66.34(9) . . ?
C10 Ru1 C9 37.19(9) . . ?
C10 Ru1 C11 37.02(9) . . ?
C11 Ru1 S1 104.69(6) . . ?
C11 Ru1 P1 167.88(6) . . ?
C11 Ru1 C6 35.92(10) . . ?
C3 S1 Ru1 98.09(8) . . ?
C16 P1 Ru1 115.45(7) . . ?
C16 P1 C17 97.93(10) . . ?
C16 P1 C18 99.69(11) . . ?
C17 P1 Ru1 123.27(8) . . ?
C18 P1 Ru1 118.17(8) . . ?
C18 P1 C17 97.90(11) . . ?
C2 O1 Ru1 118.72(13) . . ?
C1 N1 C22 119.3(2) . . ?
C5 N1 C1 121.7(2) . . ?
C5 N1 C22 118.9(2) . . ?
C16 N2 C19 111.20(18) . . ?
C16 N2 C21 110.48(18) . . ?
C21 N2 C19 108.09(19) . . ?
C17 N3 C19 111.85(18) . . ?
C20 N3 C17 111.23(19) . . ?
C20 N3 C19 107.9(2) . . ?
C18 N4 C20 111.6(2) . . ?
C18 N4 C21 111.6(2) . . ?
C21 N4 C20 108.7(2) . . ?
N1 C1 C2 119.5(2) . . ?
N1 C1 C0AA 119.5(2) . . ?
C2 C1 C0AA 121.1(2) . . ?
O1 C2 C1 119.2(2) . . ?
O1 C2 C3 121.84(19) . . ?
C1 C2 C3 118.9(2) . . ?
C2 C3 S1 118.00(16) . . ?
C4 C3 S1 123.21(18) . . ?
C4 C3 C2 118.8(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 Ru1 68.58(13) . . ?
C7 C6 C12 120.4(2) . . ?
C11 C6 Ru1 71.63(14) . . ?
C11 C6 C7 118.7(2) . . ?
C11 C6 C12 120.9(2) . . ?
C12 C6 Ru1 130.46(18) . . ?
Ru1 C7 H7 119.5 . . ?
C6 C7 Ru1 74.63(14) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 Ru1 70.91(13) . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.5 . . ?
Ru1 C8 H8 118.8 . . ?
C7 C8 Ru1 71.57(13) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 Ru1 72.97(13) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 Ru1 69.48(13) . . ?
C8 C9 C13 121.8(2) . . ?
C10 C9 Ru1 70.16(12) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 C13 121.3(2) . . ?
C13 C9 Ru1 132.19(16) . . ?
Ru1 C10 H10 119.1 . . ?
C9 C10 Ru1 72.65(13) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 Ru1 73.92(13) . . ?
C11 C10 H10 119.1 . . ?
Ru1 C11 H11 118.8 . . ?
C6 C11 Ru1 72.45(14) . . ?
C6 C11 C10 120.7(2) . . ?
C6 C11 H11 118.8 . . ?
C10 C11 Ru1 69.06(13) . . ?
C10 C11 H11 118.8 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.2 . . ?
C9 C13 C14 107.5(2) . . ?
C9 C13 C15 113.3(2) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 111.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.1 . . ?
P1 C16 H16B 109.1 . . ?
N2 C16 P1 112.40(15) . . ?
N2 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
P1 C17 H17A 109.3 . . ?
P1 C17 H17B 109.3 . . ?
N3 C17 P1 111.50(15) . . ?
N3 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
N4 C18 P1 110.92(16) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 N3 114.47(18) . . ?
N2 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N3 C20 N4 113.96(19) . . ?
N3 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
N4 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N2 C21 N4 114.5(2) . . ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N4 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C0AA H0AA 109.5 . . ?
C1 C0AA H0AB 109.5 . . ?
C1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
F1A_5 P1A_5 F5A_5 87.26(12) . . ?
F1A_5 P1A_5 F6A_5 90.80(15) . . ?
F2A_5 P1A_5 F1A_5 177.12(15) . . ?
F2A_5 P1A_5 F4A_5 89.90(14) . . ?
F2A_5 P1A_5 F5A_5 90.11(14) . . ?
F2A_5 P1A_5 F6A_5 91.83(15) . . ?
F3A_5 P1A_5 F1A_5 88.7(2) . . ?
F3A_5 P1A_5 F2A_5 90.1(2) . . ?
F3A_5 P1A_5 F4A_5 178.94(16) . . ?
F3A_5 P1A_5 F5A_5 89.33(14) . . ?
F3A_5 P1A_5 F6A_5 90.85(18) . . ?
F4A_5 P1A_5 F1A_5 91.28(17) . . ?
F4A_5 P1A_5 F5A_5 89.61(13) . . ?
F4A_5 P1A_5 F6A_5 90.20(15) . . ?
F6A_5 P1A_5 F5A_5 178.05(16) . . ?
F1B_5 P1B_5 F3B_5 100.3(18) . . ?
F1B_5 P1B_5 F5B_5 97(3) . . ?
F2B_5 P1B_5 F1B_5 159(2) . . ?
F2B_5 P1B_5 F3B_5 97.7(19) . . ?
F2B_5 P1B_5 F5B_5 92(2) . . ?
F3B_5 P1B_5 F5B_5 96(2) . . ?
F4B_5 P1B_5 F1B_5 87(2) . . ?
F4B_5 P1B_5 F2B_5 80(2) . . ?
F4B_5 P1B_5 F3B_5 161(2) . . ?
F4B_5 P1B_5 F5B_5 65(2) . . ?
F4B_5 P1B_5 F6B_5 101.9(19) . . ?
F6B_5 P1B_5 F1B_5 72.6(18) . . ?
F6B_5 P1B_5 F2B_5 94.6(15) . . ?
F6B_5 P1B_5 F3B_5 97.3(19) . . ?
F6B_5 P1B_5 F5B_5 164(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 S1 C3 C2 6.45(18) . . . . ?
Ru1 S1 C3 C4 -172.93(18) . . . . ?
Ru1 P1 C16 N2 176.31(13) . . . . ?
Ru1 P1 C17 N3 177.77(12) . . . . ?
Ru1 P1 C18 N4 -174.15(14) . . . . ?
Ru1 O1 C2 C1 175.44(15) . . . . ?
Ru1 O1 C2 C3 -4.6(3) . . . . ?
Ru1 C6 C7 C8 56.24(19) . . . . ?
Ru1 C6 C11 C10 -51.4(2) . . . . ?
Ru1 C7 C8 C9 55.48(19) . . . . ?
Ru1 C8 C9 C10 53.38(18) . . . . ?
Ru1 C8 C9 C13 -127.7(2) . . . . ?
Ru1 C9 C10 C11 57.9(2) . . . . ?
Ru1 C9 C13 C14 165.49(19) . . . . ?
Ru1 C9 C13 C15 42.2(3) . . . . ?
Ru1 C10 C11 C6 52.9(2) . . . . ?
S1 C3 C4 C5 -179.95(18) . . . . ?
O1 C2 C3 S1 -2.3(3) . . . . ?
O1 C2 C3 C4 177.1(2) . . . . ?
N1 C1 C2 O1 -176.87(19) . . . . ?
N1 C1 C2 C3 3.1(3) . . . . ?
C1 N1 C5 C4 -1.2(3) . . . . ?
C1 C2 C3 S1 177.68(16) . . . . ?
C1 C2 C3 C4 -2.9(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C5 N1 C1 C2 -1.1(3) . . . . ?
C5 N1 C1 C0AA 179.4(2) . . . . ?
C6 C7 C8 Ru1 -58.0(2) . . . . ?
C6 C7 C8 C9 -2.6(3) . . . . ?
C7 C6 C11 Ru1 51.7(2) . . . . ?
C7 C6 C11 C10 0.2(4) . . . . ?
C7 C8 C9 Ru1 -54.83(19) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C7 C8 C9 C13 177.5(2) . . . . ?
C8 C9 C10 Ru1 -53.04(18) . . . . ?
C8 C9 C10 C11 4.9(3) . . . . ?
C8 C9 C13 C14 -104.2(3) . . . . ?
C8 C9 C13 C15 132.5(2) . . . . ?
C9 C10 C11 Ru1 -57.33(19) . . . . ?
C9 C10 C11 C6 -4.4(3) . . . . ?
C10 C9 C13 C14 74.6(3) . . . . ?
C10 C9 C13 C15 -48.7(3) . . . . ?
C11 C6 C7 Ru1 -53.1(2) . . . . ?
C11 C6 C7 C8 3.2(4) . . . . ?
C12 C6 C7 Ru1 125.3(2) . . . . ?
C12 C6 C7 C8 -178.4(2) . . . . ?
C12 C6 C11 Ru1 -126.7(2) . . . . ?
C12 C6 C11 C10 -178.2(2) . . . . ?
C13 C9 C10 Ru1 128.0(2) . . . . ?
C13 C9 C10 C11 -174.0(2) . . . . ?
C16 P1 C17 N3 50.16(18) . . . . ?
C16 P1 C18 N4 -48.3(2) . . . . ?
C16 N2 C19 N3 -66.1(2) . . . . ?
C16 N2 C21 N4 67.7(2) . . . . ?
C17 P1 C16 N2 -50.87(17) . . . . ?
C17 P1 C18 N4 51.2(2) . . . . ?
C17 N3 C19 N2 66.3(2) . . . . ?
C17 N3 C20 N4 -67.0(3) . . . . ?
C18 P1 C16 N2 48.60(18) . . . . ?
C18 P1 C17 N3 -50.85(18) . . . . ?
C18 N4 C20 N3 68.1(3) . . . . ?
C18 N4 C21 N2 -69.0(3) . . . . ?
C19 N2 C16 P1 60.9(2) . . . . ?
C19 N2 C21 N4 -54.2(3) . . . . ?
C19 N3 C17 P1 -60.1(2) . . . . ?
C19 N3 C20 N4 56.0(3) . . . . ?
C20 N3 C17 P1 60.7(2) . . . . ?
C20 N3 C19 N2 -56.4(2) . . . . ?
C20 N4 C18 P1 -62.1(2) . . . . ?
C20 N4 C21 N2 54.5(3) . . . . ?
C21 N2 C16 P1 -59.1(2) . . . . ?
C21 N2 C19 N3 55.3(3) . . . . ?
C21 N4 C18 P1 59.8(2) . . . . ?
C21 N4 C20 N3 -55.4(3) . . . . ?
C22 N1 C1 C2 177.1(2) . . . . ?
C22 N1 C1 C0AA -2.4(3) . . . . ?
C22 N1 C5 C4 -179.4(2) . . . . ?
C0AA C1 C2 O1 2.6(3) . . . . ?
C0AA C1 C2 C3 -177.4(2) . . . . ?

####################################################################### 
# 
# 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_mo_soha095b_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018345'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1-Methyl-1H-imidazole-\kN3)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)rhodium(III)] 
hexafluorophosphate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H33 N3 O Rh S, F6 P'
_chemical_formula_sum            'C27 H33 F6 N3 O P Rh S'
_chemical_formula_weight         695.50
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8382(3)
_cell_length_b                   12.2093(4)
_cell_length_c                   14.1367(5)
_cell_angle_alpha                67.1738(11)
_cell_angle_beta                 80.8485(12)
_cell_angle_gamma                68.3017(11)
_cell_volume                     1453.95(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.0990
_exptl_absorpt_correction_T_min  0.0684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1023 before and 0.0407 after correction. 
The Ratio of minimum to maximum transmission is 0.6909. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50283
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.401
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6687
_reflns_number_total             7183
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A  (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+1.3956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.32283(2) 0.60763(2) 0.20541(2) 0.02026(4) Uani 1 1 d . . . . .
S1 S 0.20142(4) 0.78463(4) 0.06433(3) 0.02480(9) Uani 1 1 d . . . . .
O1 O 0.50990(12) 0.64893(11) 0.13488(9) 0.0249(2) Uani 1 1 d . . . . .
N1 N 0.59394(16) 0.90301(13) -0.07108(10) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.31117(15) 0.72985(13) 0.27930(10) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.22315(16) 0.84708(14) 0.37412(11) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.61061(18) 0.79493(15) 0.01385(12) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.49079(18) 0.75510(15) 0.05552(12) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.35113(18) 0.83026(15) 0.00975(12) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.34181(19) 0.93808(16) -0.07794(12) 0.0247(3) Uani 1 1 d . . . . .
H4 H 0.250594 0.987952 -0.110940 0.030 Uiso 1 1 calc R . . . .
C5 C 0.46243(19) 0.97241(16) -0.11662(12) 0.0258(3) Uani 1 1 d . . . . .
H5 H 0.454032 1.045896 -0.176216 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2788(2) 0.46796(15) 0.34697(13) 0.0259(3) Uani 1 1 d . . . . .
C7 C 0.16855(19) 0.51271(16) 0.27219(13) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.23971(19) 0.47777(16) 0.18496(13) 0.0263(3) Uani 1 1 d . . . . .
C9 C 0.39221(19) 0.41820(15) 0.20457(13) 0.0249(3) Uani 1 1 d . . . . .
C10 C 0.41710(19) 0.41229(15) 0.30522(12) 0.0250(3) Uani 1 1 d . . . . .
C11 C 0.5630(2) 0.35420(18) 0.35464(14) 0.0348(4) Uani 1 1 d . . . . .
H11A H 0.633839 0.387486 0.306356 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.595888 0.262324 0.373704 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.554802 0.374689 0.416283 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.2521(2) 0.48125(18) 0.44993(13) 0.0329(4) Uani 1 1 d . . . . .
H12A H 0.337112 0.491925 0.468282 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.236417 0.405324 0.501546 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.165192 0.555186 0.447314 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.0076(2) 0.5725(2) 0.28675(18) 0.0382(4) Uani 1 1 d . . . . .
H13A H -0.037178 0.506571 0.318102 0.057 Uiso 1 1 calc GR . . . .
H13B H -0.036628 0.629355 0.220007 0.057 Uiso 1 1 calc GR . . . .
H13C H -0.008882 0.620547 0.331660 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.1644(2) 0.49885(18) 0.09236(15) 0.0337(4) Uani 1 1 d . . . . .
H14A H 0.092541 0.584400 0.069320 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.114566 0.437119 0.109721 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.236816 0.488835 0.037337 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.5106(2) 0.36751(18) 0.13673(14) 0.0322(4) Uani 1 1 d . . . . .
H15A H 0.470598 0.392211 0.069393 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.549660 0.275183 0.167764 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.589151 0.401866 0.128517 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.72122(19) 0.94343(16) -0.11794(13) 0.0264(3) Uani 1 1 d . . . . .
H16A H 0.778234 0.936636 -0.062948 0.032 Uiso 1 1 calc R . . . .
H16B H 0.685586 1.033268 -0.163480 0.032 Uiso 1 1 calc R . . . .
C17 C 0.75674(19) 0.72245(17) 0.06334(14) 0.0290(4) Uani 1 1 d . . . . .
H17A H 0.831215 0.702835 0.011826 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.753307 0.643741 0.117916 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.781434 0.773312 0.092703 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.42676(19) 0.73922(16) 0.31594(13) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.527439 0.700879 0.302515 0.031 Uiso 1 1 calc R . . . .
C19 C 0.19038(19) 0.79617(16) 0.31550(12) 0.0240(3) Uani 1 1 d . . . . .
H19 H 0.093975 0.806459 0.302016 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3725(2) 0.81263(17) 0.37460(13) 0.0278(4) Uani 1 1 d . . . . .
H20 H 0.427236 0.835395 0.408973 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1168(2) 0.92141(18) 0.43037(14) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.032255 0.979911 0.387088 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.162412 0.969396 0.448693 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.084695 0.864668 0.492965 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.82077(19) 0.86595(16) -0.17937(12) 0.0246(3) Uani 1 1 d . . . . .
C23 C 0.76471(19) 0.83932(16) -0.24937(12) 0.0256(3) Uani 1 1 d . . . . .
H23 H 0.661909 0.866261 -0.256661 0.031 Uiso 1 1 calc R . . . .
C24 C 0.8594(2) 0.77326(17) -0.30856(13) 0.0293(4) Uani 1 1 d . . . . .
H24 H 0.821061 0.755483 -0.356428 0.035 Uiso 1 1 calc R . . . .
C25 C 1.0091(2) 0.73346(19) -0.29778(15) 0.0354(4) Uani 1 1 d . . . . .
H25 H 1.073571 0.688158 -0.338068 0.043 Uiso 1 1 calc R . . . .
C26 C 1.0651(2) 0.7597(2) -0.22820(17) 0.0412(5) Uani 1 1 d . . . . .
H26 H 1.167948 0.732386 -0.220898 0.049 Uiso 1 1 calc R . . . .
C27 C 0.9711(2) 0.8259(2) -0.16906(15) 0.0347(4) Uani 1 1 d . . . . .
H27 H 1.009898 0.843710 -0.121466 0.042 Uiso 1 1 calc R . . . .
P1 P 0.73389(5) 0.89123(4) 0.38676(3) 0.02692(10) Uani 1 1 d . . . . .
F1 F 0.87839(11) 0.77558(10) 0.43982(8) 0.0334(2) Uani 1 1 d . . . . .
F2 F 0.59103(12) 1.00534(11) 0.33330(9) 0.0378(3) Uani 1 1 d . . . . .
F3 F 0.83407(13) 0.94712(12) 0.29278(8) 0.0397(3) Uani 1 1 d . . . . .
F4 F 0.63622(12) 0.83279(11) 0.48066(9) 0.0370(2) Uani 1 1 d . . . . .
F5 F 0.71260(12) 0.81011(11) 0.32707(9) 0.0365(2) Uani 1 1 d . . . . .
F6 F 0.75615(13) 0.97136(11) 0.44557(9) 0.0394(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 S1 2.3621(4) . ?
Rh1 O1 2.0852(12) . ?
Rh1 N2 2.0919(14) . ?
Rh1 C6 2.1734(16) . ?
Rh1 C7 2.1294(17) . ?
Rh1 C8 2.1577(17) . ?
Rh1 C9 2.1602(16) . ?
Rh1 C10 2.1700(16) . ?
S1 C3 1.7283(17) . ?
O1 C2 1.3164(19) . ?
N1 C1 1.372(2) . ?
N1 C5 1.356(2) . ?
N1 C16 1.480(2) . ?
N2 C18 1.380(2) . ?
N2 C19 1.321(2) . ?
N3 C19 1.345(2) . ?
N3 C20 1.371(2) . ?
N3 C21 1.464(2) . ?
C1 C2 1.398(2) . ?
C1 C17 1.496(2) . ?
C2 C3 1.428(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.366(2) . ?
C6 C7 1.439(2) . ?
C6 C10 1.426(2) . ?
C6 C12 1.498(2) . ?
C7 C8 1.451(2) . ?
C7 C13 1.497(3) . ?
C8 C9 1.423(2) . ?
C8 C14 1.495(2) . ?
C9 C10 1.452(2) . ?
C9 C15 1.494(2) . ?
C10 C11 1.494(2) . ?
C16 C22 1.513(2) . ?
C18 C20 1.363(3) . ?
C22 C23 1.395(2) . ?
C22 C27 1.388(2) . ?
C23 C24 1.392(2) . ?
C24 C25 1.384(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.390(3) . ?
P1 F1 1.6157(11) . ?
P1 F2 1.6002(11) . ?
P1 F3 1.6061(12) . ?
P1 F4 1.6003(12) . ?
P1 F5 1.6108(11) . ?
P1 F6 1.5949(11) . ?

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 Rh1 S1 84.09(3) . . ?
O1 Rh1 N2 84.14(5) . . ?
O1 Rh1 C6 134.72(6) . . ?
O1 Rh1 C7 162.76(6) . . ?
O1 Rh1 C8 126.02(6) . . ?
O1 Rh1 C9 97.20(6) . . ?
O1 Rh1 C10 101.32(6) . . ?
N2 Rh1 S1 88.99(4) . . ?
N2 Rh1 C6 92.68(6) . . ?
N2 Rh1 C7 110.36(6) . . ?
N2 Rh1 C8 149.74(6) . . ?
N2 Rh1 C9 149.61(6) . . ?
N2 Rh1 C10 110.64(6) . . ?
C6 Rh1 S1 141.14(5) . . ?
C7 Rh1 S1 104.80(5) . . ?
C7 Rh1 C6 39.05(7) . . ?
C7 Rh1 C8 39.56(6) . . ?
C7 Rh1 C9 65.57(7) . . ?
C7 Rh1 C10 65.45(7) . . ?
C8 Rh1 S1 95.94(5) . . ?
C8 Rh1 C6 65.17(6) . . ?
C8 Rh1 C9 38.49(6) . . ?
C8 Rh1 C10 65.17(6) . . ?
C9 Rh1 S1 121.39(5) . . ?
C9 Rh1 C6 64.86(6) . . ?
C9 Rh1 C10 39.18(6) . . ?
C10 Rh1 S1 159.97(5) . . ?
C10 Rh1 C6 38.34(6) . . ?
C3 S1 Rh1 97.26(6) . . ?
C2 O1 Rh1 117.18(10) . . ?
C1 N1 C16 120.53(14) . . ?
C5 N1 C1 121.08(15) . . ?
C5 N1 C16 118.34(14) . . ?
C18 N2 Rh1 126.81(12) . . ?
C19 N2 Rh1 125.54(11) . . ?
C19 N2 C18 106.69(14) . . ?
C19 N3 C20 107.86(14) . . ?
C19 N3 C21 125.37(15) . . ?
C20 N3 C21 126.73(15) . . ?
N1 C1 C2 120.15(15) . . ?
N1 C1 C17 119.49(15) . . ?
C2 C1 C17 120.32(15) . . ?
O1 C2 C1 119.29(15) . . ?
O1 C2 C3 121.83(15) . . ?
C1 C2 C3 118.88(15) . . ?
C2 C3 S1 118.94(12) . . ?
C4 C3 S1 122.84(13) . . ?
C4 C3 C2 118.22(15) . . ?
C5 C4 C3 120.74(16) . . ?
N1 C5 C4 120.87(15) . . ?
C7 C6 Rh1 68.82(9) . . ?
C7 C6 C12 125.39(16) . . ?
C10 C6 Rh1 70.70(9) . . ?
C10 C6 C7 108.44(15) . . ?
C10 C6 C12 126.15(16) . . ?
C12 C6 Rh1 125.03(12) . . ?
C6 C7 Rh1 72.12(9) . . ?
C6 C7 C8 107.63(15) . . ?
C6 C7 C13 125.84(16) . . ?
C8 C7 Rh1 71.27(9) . . ?
C8 C7 C13 126.25(17) . . ?
C13 C7 Rh1 126.79(13) . . ?
C7 C8 Rh1 69.17(9) . . ?
C7 C8 C14 125.59(16) . . ?
C9 C8 Rh1 70.85(10) . . ?
C9 C8 C7 107.84(15) . . ?
C9 C8 C14 126.56(16) . . ?
C14 C8 Rh1 126.38(12) . . ?
C8 C9 Rh1 70.66(9) . . ?
C8 C9 C10 108.32(15) . . ?
C8 C9 C15 127.75(16) . . ?
C10 C9 Rh1 70.77(9) . . ?
C10 C9 C15 123.93(16) . . ?
C15 C9 Rh1 124.83(12) . . ?
C6 C10 Rh1 70.96(9) . . ?
C6 C10 C9 107.68(15) . . ?
C6 C10 C11 127.59(16) . . ?
C9 C10 Rh1 70.04(9) . . ?
C9 C10 C11 124.71(15) . . ?
C11 C10 Rh1 125.66(13) . . ?
N1 C16 C22 113.04(14) . . ?
C20 C18 N2 108.66(15) . . ?
N2 C19 N3 110.44(15) . . ?
C18 C20 N3 106.35(15) . . ?
C23 C22 C16 121.31(15) . . ?
C27 C22 C16 119.06(16) . . ?
C27 C22 C23 119.56(16) . . ?
C24 C23 C22 120.01(16) . . ?
C25 C24 C23 120.10(17) . . ?
C24 C25 C26 119.99(17) . . ?
C25 C26 C27 120.15(18) . . ?
C22 C27 C26 120.18(18) . . ?
F2 P1 F1 179.45(6) . . ?
F2 P1 F3 90.38(7) . . ?
F2 P1 F4 90.58(6) . . ?
F2 P1 F5 89.84(6) . . ?
F3 P1 F1 89.36(6) . . ?
F3 P1 F5 89.46(7) . . ?
F4 P1 F1 89.68(6) . . ?
F4 P1 F3 178.87(7) . . ?
F4 P1 F5 89.93(6) . . ?
F5 P1 F1 89.67(6) . . ?
F6 P1 F1 90.07(6) . . ?
F6 P1 F2 90.41(6) . . ?
F6 P1 F3 90.22(7) . . ?
F6 P1 F4 90.39(7) . . ?
F6 P1 F5 179.59(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
Rh1 S1 C3 C2 2.78(13) . . . . ?
Rh1 S1 C3 C4 -177.34(13) . . . . ?
Rh1 O1 C2 C1 171.89(11) . . . . ?
Rh1 O1 C2 C3 -8.93(19) . . . . ?
Rh1 N2 C18 C20 -169.27(11) . . . . ?
Rh1 N2 C19 N3 169.01(10) . . . . ?
Rh1 C6 C7 C8 62.84(11) . . . . ?
Rh1 C6 C7 C13 -122.91(18) . . . . ?
Rh1 C6 C10 C9 -60.73(11) . . . . ?
Rh1 C6 C10 C11 120.84(19) . . . . ?
Rh1 C7 C8 C9 60.58(12) . . . . ?
Rh1 C7 C8 C14 -120.54(17) . . . . ?
Rh1 C8 C9 C10 61.07(11) . . . . ?
Rh1 C8 C9 C15 -119.58(18) . . . . ?
Rh1 C9 C10 C6 61.31(11) . . . . ?
Rh1 C9 C10 C11 -120.20(17) . . . . ?
S1 C3 C4 C5 178.10(13) . . . . ?
O1 C2 C3 S1 3.4(2) . . . . ?
O1 C2 C3 C4 -176.45(14) . . . . ?
N1 C1 C2 O1 177.71(14) . . . . ?
N1 C1 C2 C3 -1.5(2) . . . . ?
N1 C16 C22 C23 46.8(2) . . . . ?
N1 C16 C22 C27 -136.27(17) . . . . ?
N2 C18 C20 N3 0.47(19) . . . . ?
C1 N1 C5 C4 1.4(2) . . . . ?
C1 N1 C16 C22 75.50(19) . . . . ?
C1 C2 C3 S1 -177.38(12) . . . . ?
C1 C2 C3 C4 2.7(2) . . . . ?
C2 C3 C4 C5 -2.0(2) . . . . ?
C3 C4 C5 N1 0.0(2) . . . . ?
C5 N1 C1 C2 -0.6(2) . . . . ?
C5 N1 C1 C17 -178.64(15) . . . . ?
C5 N1 C16 C22 -101.81(17) . . . . ?
C6 C7 C8 Rh1 -63.39(11) . . . . ?
C6 C7 C8 C9 -2.81(19) . . . . ?
C6 C7 C8 C14 176.07(16) . . . . ?
C7 C6 C10 Rh1 58.65(11) . . . . ?
C7 C6 C10 C9 -2.08(19) . . . . ?
C7 C6 C10 C11 179.49(17) . . . . ?
C7 C8 C9 Rh1 -59.52(11) . . . . ?
C7 C8 C9 C10 1.54(19) . . . . ?
C7 C8 C9 C15 -179.11(16) . . . . ?
C8 C9 C10 Rh1 -60.99(12) . . . . ?
C8 C9 C10 C6 0.32(19) . . . . ?
C8 C9 C10 C11 178.81(17) . . . . ?
C10 C6 C7 Rh1 -59.81(12) . . . . ?
C10 C6 C7 C8 3.02(19) . . . . ?
C10 C6 C7 C13 177.28(17) . . . . ?
C12 C6 C7 Rh1 118.67(17) . . . . ?
C12 C6 C7 C8 -178.49(16) . . . . ?
C12 C6 C7 C13 -4.2(3) . . . . ?
C12 C6 C10 Rh1 -119.82(17) . . . . ?
C12 C6 C10 C9 179.45(16) . . . . ?
C12 C6 C10 C11 1.0(3) . . . . ?
C13 C7 C8 Rh1 122.38(18) . . . . ?
C13 C7 C8 C9 -177.03(17) . . . . ?
C13 C7 C8 C14 1.8(3) . . . . ?
C14 C8 C9 Rh1 121.61(18) . . . . ?
C14 C8 C9 C10 -177.32(16) . . . . ?
C14 C8 C9 C15 2.0(3) . . . . ?
C15 C9 C10 Rh1 119.63(17) . . . . ?
C15 C9 C10 C6 -179.06(16) . . . . ?
C15 C9 C10 C11 -0.6(3) . . . . ?
C16 N1 C1 C2 -177.80(14) . . . . ?
C16 N1 C1 C17 4.1(2) . . . . ?
C16 N1 C5 C4 178.65(15) . . . . ?
C16 C22 C23 C24 176.75(15) . . . . ?
C16 C22 C27 C26 -176.97(18) . . . . ?
C17 C1 C2 O1 -4.2(2) . . . . ?
C17 C1 C2 C3 176.57(15) . . . . ?
C18 N2 C19 N3 -0.34(18) . . . . ?
C19 N2 C18 C20 -0.09(18) . . . . ?
C19 N3 C20 C18 -0.67(19) . . . . ?
C20 N3 C19 N2 0.64(19) . . . . ?
C21 N3 C19 N2 -177.02(15) . . . . ?
C21 N3 C20 C18 176.95(16) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?

####################################################################### 
# 
# 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_rima13_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018343'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1-Methyl-1H-imidazole-\kN3)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(η6-p-cymene)ruhtenium(II)] hexafluorophosphate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H32 N3 O Ru S, F6 P'
_chemical_formula_sum            'C27 H32 F6 N3 O P Ru S'
_chemical_formula_weight         692.65
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      200.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3415(3)
_cell_length_b                   11.8930(3)
_cell_length_c                   13.3257(4)
_cell_angle_alpha                67.1050(10)
_cell_angle_beta                 88.0280(10)
_cell_angle_gamma                76.6230(10)
_cell_volume                     1466.04(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.009
_cell_measurement_theta_min      2.574
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0673 before and 0.0438 after correction. 
The Ratio of minimum to maximum transmission is 0.9484. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48628
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_min         2.574
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7806
_reflns_number_total             8564
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.099
_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)+(0.0373P)²+1.9524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.65479(2) 0.78334(2) 0.67277(2) 0.02386(6) Uani 1 1 d . . . . .
S1 S 0.76873(6) 0.71070(6) 0.54383(5) 0.03348(13) Uani 1 1 d . . . . .
O1 O 0.48887(16) 0.76920(15) 0.59921(13) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.4152(2) 0.64872(18) 0.40468(16) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.65886(19) 0.59556(17) 0.77430(15) 0.0251(3) Uani 1 1 d . . . . .
N3 N 0.7266(2) 0.40745(18) 0.90241(16) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.3970(2) 0.6962(2) 0.48398(18) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.5064(2) 0.71908(19) 0.52600(17) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.6344(2) 0.6894(2) 0.48707(18) 0.0278(4) Uani 1 1 d . . . . .
C4 C 0.6449(3) 0.6451(2) 0.4031(2) 0.0347(5) Uani 1 1 d . . . . .
H4 H 0.728524 0.629005 0.373170 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5359(3) 0.6249(2) 0.3642(2) 0.0370(5) Uani 1 1 d . . . . .
H5 H 0.544666 0.593787 0.307953 0.044 Uiso 1 1 calc R . . . .
C6 C 0.8055(3) 0.8870(3) 0.6684(2) 0.0383(5) Uani 1 1 d . . . . .
C7 C 0.7908(3) 0.8109(2) 0.7780(2) 0.0351(5) Uani 1 1 d . . . . .
H7 H 0.866387 0.753708 0.823044 0.042 Uiso 1 1 calc R . . . .
C8 C 0.6632(3) 0.8199(2) 0.82088(19) 0.0325(5) Uani 1 1 d . . . . .
H8 H 0.655163 0.768574 0.894921 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5482(3) 0.9024(2) 0.7574(2) 0.0314(5) Uani 1 1 d . . . . .
C10 C 0.5638(3) 0.9776(2) 0.6460(2) 0.0338(5) Uani 1 1 d . . . . .
H10 H 0.487580 1.032288 0.600368 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6898(3) 0.9721(2) 0.6031(2) 0.0374(5) Uani 1 1 d . . . . .
H11 H 0.698304 1.025481 0.529756 0.045 Uiso 1 1 calc R . . . .
C12 C 0.9400(3) 0.8758(4) 0.6221(3) 0.0595(9) Uani 1 1 d . . . . .
H12A H 0.995693 0.791479 0.662346 0.089 Uiso 1 1 calc GR . . . .
H12B H 0.982152 0.938530 0.628858 0.089 Uiso 1 1 calc GR . . . .
H12C H 0.929907 0.890053 0.544971 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.4140(3) 0.9064(3) 0.8079(2) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.418255 0.821140 0.866031 0.050 Uiso 1 1 calc R . . . .
C14 C 0.3937(4) 0.9987(5) 0.8638(4) 0.0749(13) Uani 1 1 d . . . . .
H14A H 0.470574 0.977165 0.914403 0.112 Uiso 1 1 calc GR . . . .
H14B H 0.312845 0.994135 0.904327 0.112 Uiso 1 1 calc GR . . . .
H14C H 0.384614 1.084095 0.808692 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.2980(3) 0.9354(4) 0.7287(3) 0.0537(8) Uani 1 1 d . . . . .
H15A H 0.287294 1.020656 0.672936 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.216444 0.929115 0.768095 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.314929 0.875078 0.693559 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.3011(3) 0.6280(2) 0.3565(2) 0.0377(6) Uani 1 1 d . . . . .
H16A H 0.248019 0.584331 0.415861 0.045 Uiso 1 1 calc R . . . .
H16B H 0.334932 0.572513 0.317246 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2618(2) 0.7211(2) 0.5258(2) 0.0340(5) Uani 1 1 d . . . . .
H17A H 0.200022 0.785859 0.466451 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.266722 0.749990 0.584822 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.229984 0.643592 0.553623 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.2122(3) 0.7480(3) 0.2786(2) 0.0415(6) Uani 1 1 d . . . . .
C19 C 0.2616(4) 0.8491(3) 0.2137(3) 0.0559(9) Uani 1 1 d . . . . .
H19 H 0.354103 0.845377 0.217809 0.067 Uiso 1 1 calc R . . . .
C20 C 0.1739(6) 0.9572(3) 0.1418(3) 0.0804(16) Uani 1 1 d . . . . .
H20 H 0.206358 1.028108 0.097470 0.096 Uiso 1 1 calc R . . . .
C21 C 0.0404(6) 0.9607(5) 0.1356(4) 0.098(2) Uani 1 1 d . . . . .
H21 H -0.019205 1.034306 0.087067 0.118 Uiso 1 1 calc R . . . .
C22 C -0.0065(5) 0.8596(6) 0.1982(5) 0.0979(19) Uani 1 1 d . . . . .
H22 H -0.098604 0.862579 0.192370 0.118 Uiso 1 1 calc R . . . .
C23 C 0.0784(4) 0.7523(4) 0.2706(3) 0.0663(10) Uani 1 1 d . . . . .
H23 H 0.044780 0.681998 0.314556 0.080 Uiso 1 1 calc R . . . .
C24 C 0.7644(2) 0.5076(2) 0.82947(19) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.854077 0.514296 0.818932 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5491(2) 0.5492(2) 0.8139(2) 0.0299(4) Uani 1 1 d . . . . .
H25 H 0.459121 0.591799 0.789546 0.036 Uiso 1 1 calc R . . . .
C26 C 0.5904(3) 0.4328(2) 0.8933(2) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.535602 0.379224 0.934547 0.041 Uiso 1 1 calc R . . . .
C27 C 0.8162(3) 0.2958(2) 0.9818(2) 0.0448(6) Uani 1 1 d . . . . .
H27A H 0.908783 0.299935 0.966673 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.800212 0.220366 0.976142 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.799532 0.292519 1.055596 0.067 Uiso 1 1 calc GR . . . .
P1 P 0.81022(7) 0.56918(9) 1.13548(6) 0.04623(19) Uani 1 1 d . . . . .
F1 F 0.8920(3) 0.5926(4) 1.2204(2) 0.1144(12) Uani 1 1 d . . . . .
F2 F 0.7264(2) 0.5508(2) 1.04903(18) 0.0700(6) Uani 1 1 d . . . . .
F3 F 0.6901(3) 0.6872(3) 1.1268(3) 0.0989(9) Uani 1 1 d . . . . .
F4 F 0.9274(3) 0.4563(3) 1.1421(3) 0.1071(11) Uani 1 1 d . . . . .
F5 F 0.8738(3) 0.6643(4) 1.0396(2) 0.1132(12) Uani 1 1 d . . . . .
F6 F 0.7392(3) 0.4875(3) 1.23155(19) 0.0910(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3732(6) . ?
Ru1 O1 2.0762(16) . ?
Ru1 N2 2.1046(18) . ?
Ru1 C6 2.186(2) . ?
Ru1 C7 2.182(2) . ?
Ru1 C8 2.189(2) . ?
Ru1 C9 2.220(2) . ?
Ru1 C10 2.174(2) . ?
Ru1 C11 2.183(2) . ?
S1 C3 1.717(2) . ?
O1 C2 1.315(3) . ?
N1 C1 1.369(3) . ?
N1 C5 1.356(4) . ?
N1 C16 1.475(3) . ?
N2 C24 1.325(3) . ?
N2 C25 1.376(3) . ?
N3 C24 1.343(3) . ?
N3 C26 1.370(3) . ?
N3 C27 1.465(3) . ?
C1 C2 1.404(3) . ?
C1 C17 1.496(3) . ?
C2 C3 1.423(3) . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(4) . ?
C6 C11 1.428(4) . ?
C6 C12 1.500(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(3) . ?
C9 C10 1.430(3) . ?
C9 C13 1.520(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.524(4) . ?
C13 C15 1.512(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C18 1.505(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.378(5) . ?
C18 C23 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.355(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
P1 F1 1.579(2) . ?
P1 F2 1.574(2) . ?
P1 F3 1.614(3) . ?
P1 F4 1.562(3) . ?
P1 F5 1.583(3) . ?
P1 F6 1.556(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
O1 Ru1 S1 82.91(5) . . ?
O1 Ru1 N2 82.85(7) . . ?
O1 Ru1 C6 148.99(9) . . ?
O1 Ru1 C7 164.98(9) . . ?
O1 Ru1 C8 127.21(8) . . ?
O1 Ru1 C9 97.65(8) . . ?
O1 Ru1 C10 91.41(8) . . ?
O1 Ru1 C11 112.67(9) . . ?
N2 Ru1 S1 88.54(5) . . ?
N2 Ru1 C6 127.29(9) . . ?
N2 Ru1 C7 95.96(8) . . ?
N2 Ru1 C8 87.73(8) . . ?
N2 Ru1 C9 107.23(8) . . ?
N2 Ru1 C10 143.79(9) . . ?
N2 Ru1 C11 164.01(9) . . ?
C6 Ru1 S1 90.03(8) . . ?
C6 Ru1 C8 68.14(10) . . ?
C6 Ru1 C9 81.36(10) . . ?
C7 Ru1 S1 112.07(8) . . ?
C7 Ru1 C6 37.74(10) . . ?
C7 Ru1 C8 37.84(10) . . ?
C7 Ru1 C9 68.30(10) . . ?
C7 Ru1 C11 68.06(10) . . ?
C8 Ru1 S1 148.80(7) . . ?
C8 Ru1 C9 37.19(9) . . ?
C9 Ru1 S1 164.19(7) . . ?
C10 Ru1 S1 126.35(7) . . ?
C10 Ru1 C6 68.69(11) . . ?
C10 Ru1 C7 80.68(10) . . ?
C10 Ru1 C8 67.50(9) . . ?
C10 Ru1 C9 37.98(9) . . ?
C10 Ru1 C11 37.57(11) . . ?
C11 Ru1 S1 96.92(8) . . ?
C11 Ru1 C6 38.16(11) . . ?
C11 Ru1 C8 79.81(9) . . ?
C11 Ru1 C9 68.19(10) . . ?
C3 S1 Ru1 97.97(8) . . ?
C2 O1 Ru1 118.85(14) . . ?
C1 N1 C16 120.4(2) . . ?
C5 N1 C1 121.7(2) . . ?
C5 N1 C16 117.8(2) . . ?
C24 N2 Ru1 126.69(15) . . ?
C24 N2 C25 106.58(19) . . ?
C25 N2 Ru1 125.41(15) . . ?
C24 N3 C26 107.69(19) . . ?
C24 N3 C27 125.3(2) . . ?
C26 N3 C27 126.9(2) . . ?
N1 C1 C2 119.3(2) . . ?
N1 C1 C17 119.7(2) . . ?
C2 C1 C17 121.0(2) . . ?
O1 C2 C1 119.7(2) . . ?
O1 C2 C3 121.0(2) . . ?
C1 C2 C3 119.2(2) . . ?
C2 C3 S1 118.77(17) . . ?
C4 C3 S1 122.9(2) . . ?
C4 C3 C2 118.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 Ru1 70.97(14) . . ?
C7 C6 C11 118.6(3) . . ?
C7 C6 C12 120.1(3) . . ?
C11 C6 Ru1 70.79(14) . . ?
C11 C6 C12 121.3(3) . . ?
C12 C6 Ru1 128.9(2) . . ?
Ru1 C7 H7 129.8 . . ?
C6 C7 Ru1 71.29(14) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C8 C7 Ru1 71.34(13) . . ?
C8 C7 H7 120.0 . . ?
Ru1 C8 H8 130.5 . . ?
C7 C8 Ru1 70.82(14) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 Ru1 72.61(13) . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 Ru1 70.20(14) . . ?
C8 C9 C10 117.4(2) . . ?
C8 C9 C13 119.5(2) . . ?
C10 C9 Ru1 69.29(13) . . ?
C10 C9 C13 123.0(2) . . ?
C13 C9 Ru1 130.73(17) . . ?
Ru1 C10 H10 128.6 . . ?
C9 C10 Ru1 72.73(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 Ru1 71.53(14) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
Ru1 C11 H11 131.2 . . ?
C6 C11 Ru1 71.05(14) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 Ru1 70.90(13) . . ?
C10 C11 C6 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.3 . . ?
C9 C13 C14 108.9(3) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 C9 114.1(2) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 111.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
N1 C16 C18 113.0(2) . . ?
H16A C16 H16B 107.8 . . ?
C18 C16 H16A 109.0 . . ?
C18 C16 H16B 109.0 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 122.0(3) . . ?
C19 C18 C23 120.3(3) . . ?
C23 C18 C16 117.6(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.6(5) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N2 C24 N3 110.3(2) . . ?
N2 C24 H24 124.8 . . ?
N3 C24 H24 124.8 . . ?
N2 C25 H25 125.6 . . ?
C26 C25 N2 108.8(2) . . ?
C26 C25 H25 125.6 . . ?
N3 C26 H26 126.7 . . ?
C25 C26 N3 106.6(2) . . ?
C25 C26 H26 126.7 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 P1 F3 90.95(19) . . ?
F1 P1 F5 89.10(18) . . ?
F2 P1 F1 178.0(2) . . ?
F2 P1 F3 87.34(15) . . ?
F2 P1 F5 89.84(16) . . ?
F4 P1 F1 89.2(2) . . ?
F4 P1 F2 92.51(16) . . ?
F4 P1 F3 179.1(2) . . ?
F4 P1 F5 91.6(2) . . ?
F5 P1 F3 87.5(2) . . ?
F6 P1 F1 89.10(16) . . ?
F6 P1 F2 91.79(15) . . ?
F6 P1 F3 86.99(18) . . ?
F6 P1 F4 93.9(2) . . ?
F6 P1 F5 174.2(2) . . ?

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 S1 C3 C2 0.91(18) . . . . ?
Ru1 S1 C3 C4 -179.70(19) . . . . ?
Ru1 O1 C2 C1 173.16(15) . . . . ?
Ru1 O1 C2 C3 -7.9(3) . . . . ?
Ru1 N2 C24 N3 167.28(15) . . . . ?
Ru1 N2 C25 C26 -167.47(17) . . . . ?
Ru1 C6 C7 C8 -54.2(2) . . . . ?
Ru1 C6 C11 C10 52.7(2) . . . . ?
Ru1 C7 C8 C9 -53.7(2) . . . . ?
Ru1 C8 C9 C10 -52.40(19) . . . . ?
Ru1 C8 C9 C13 126.4(2) . . . . ?
Ru1 C9 C10 C11 -54.9(2) . . . . ?
Ru1 C9 C13 C14 175.4(3) . . . . ?
Ru1 C9 C13 C15 -59.1(3) . . . . ?
Ru1 C10 C11 C6 -52.8(2) . . . . ?
S1 C3 C4 C5 177.2(2) . . . . ?
O1 C2 C3 S1 4.2(3) . . . . ?
O1 C2 C3 C4 -175.2(2) . . . . ?
N1 C1 C2 O1 177.41(19) . . . . ?
N1 C1 C2 C3 -1.5(3) . . . . ?
N1 C16 C18 C19 33.9(4) . . . . ?
N1 C16 C18 C23 -148.7(3) . . . . ?
N2 C25 C26 N3 -0.1(3) . . . . ?
C1 N1 C5 C4 1.5(4) . . . . ?
C1 N1 C16 C18 74.4(3) . . . . ?
C1 C2 C3 S1 -176.90(16) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
C5 N1 C1 C2 -1.1(3) . . . . ?
C5 N1 C1 C17 179.9(2) . . . . ?
C5 N1 C16 C18 -102.5(3) . . . . ?
C6 C7 C8 Ru1 54.1(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C6 C11 Ru1 -54.3(2) . . . . ?
C7 C6 C11 C10 -1.6(4) . . . . ?
C7 C8 C9 Ru1 52.9(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C9 C13 179.2(2) . . . . ?
C8 C9 C10 Ru1 52.84(19) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C8 C9 C13 C14 86.8(3) . . . . ?
C8 C9 C13 C15 -147.6(3) . . . . ?
C9 C10 C11 Ru1 55.4(2) . . . . ?
C9 C10 C11 C6 2.7(4) . . . . ?
C10 C9 C13 C14 -94.5(3) . . . . ?
C10 C9 C13 C15 31.1(4) . . . . ?
C11 C6 C7 Ru1 54.3(2) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
C12 C6 C7 Ru1 -124.6(3) . . . . ?
C12 C6 C7 C8 -178.8(2) . . . . ?
C12 C6 C11 Ru1 124.5(3) . . . . ?
C12 C6 C11 C10 177.2(3) . . . . ?
C13 C9 C10 Ru1 -125.9(2) . . . . ?
C13 C9 C10 C11 179.2(2) . . . . ?
C16 N1 C1 C2 -177.9(2) . . . . ?
C16 N1 C1 C17 3.1(3) . . . . ?
C16 N1 C5 C4 178.3(2) . . . . ?
C16 C18 C19 C20 179.1(3) . . . . ?
C16 C18 C23 C22 -178.5(4) . . . . ?
C17 C1 C2 O1 -3.6(3) . . . . ?
C17 C1 C2 C3 177.5(2) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C18 C23 C22 -1.0(6) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C21 C22 C23 C18 -0.3(7) . . . . ?
C23 C18 C19 C20 1.6(5) . . . . ?
C24 N2 C25 C26 0.1(3) . . . . ?
C24 N3 C26 C25 0.0(3) . . . . ?
C25 N2 C24 N3 -0.1(3) . . . . ?
C26 N3 C24 N2 0.0(3) . . . . ?
C27 N3 C24 N2 -176.2(2) . . . . ?
C27 N3 C26 C25 176.2(2) . . . . ?


####################################################################### 
# 
# 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_soha096a_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018341'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1-Methyl-1H-imidazole-\kN3)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)] 
hexafluorophosphate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H33 Ir N3 O S, F6 P'
_chemical_formula_sum            'C27 H33 F6 Ir N3 O P S'
_chemical_formula_weight         784.79
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      150.0
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8020(5)
_cell_length_b                   12.3228(6)
_cell_length_c                   13.9774(7)
_cell_angle_alpha                68.0585(16)
_cell_angle_beta                 81.3239(17)
_cell_angle_gamma                69.4402(17)
_cell_volume                     1465.89(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.625
_cell_measurement_theta_min      2.691
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    4.744
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.4642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0711 before and 0.0616 after correction. 
The Ratio of minimum to maximum transmission is 0.8228. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             772
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51281
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4746
_reflns_number_total             5360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.085
_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)+7.5117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Ir1 Ir 0.82205(2) 0.60841(2) 0.70543(2) 0.02435(6) Uani 1 1 d . . . . .
S1 S 0.70347(14) 0.78157(12) 0.56500(10) 0.0301(3) Uani 1 1 d . . . . .
O1 O 1.0086(4) 0.6551(3) 0.6360(3) 0.0298(8) Uani 1 1 d . . . . .
N1 N 1.0946(5) 0.9029(4) 0.4297(3) 0.0276(9) Uani 1 1 d . . . . .
N2 N 0.8108(4) 0.7307(4) 0.7791(3) 0.0257(9) Uani 1 1 d . . . . .
N3 N 0.7233(5) 0.8473(4) 0.8743(3) 0.0313(10) Uani 1 1 d . . . . .
C1 C 1.1100(6) 0.7978(5) 0.5150(4) 0.0287(11) Uani 1 1 d . . . . .
C2 C 0.9899(5) 0.7587(5) 0.5558(4) 0.0273(11) Uani 1 1 d . . . . .
C3 C 0.8526(5) 0.8286(5) 0.5100(4) 0.0269(11) Uani 1 1 d . . . . .
C4 C 0.8443(6) 0.9334(5) 0.4228(4) 0.0320(12) Uani 1 1 d . . . . .
H4 H 0.753471 0.980933 0.389944 0.038 Uiso 1 1 calc R . . . .
C5 C 0.9636(6) 0.9687(5) 0.3838(4) 0.0331(12) Uani 1 1 d . . . . .
H5 H 0.955513 1.040076 0.323914 0.040 Uiso 1 1 calc R . . . .
C6 C 0.7398(6) 0.4772(5) 0.6843(4) 0.0319(12) Uani 1 1 d . . . . .
C7 C 0.8926(6) 0.4223(5) 0.7024(4) 0.0299(12) Uani 1 1 d . . . . .
C8 C 0.9169(6) 0.4182(5) 0.8041(4) 0.0317(12) Uani 1 1 d . . . . .
C9 C 0.7800(6) 0.4699(5) 0.8470(4) 0.0327(12) Uani 1 1 d . . . . .
C10 C 0.6689(6) 0.5108(5) 0.7728(4) 0.0316(12) Uani 1 1 d . . . . .
C11 C 0.6648(7) 0.4962(5) 0.5912(4) 0.0420(14) Uani 1 1 d . . . . .
H11A H 0.594616 0.579849 0.567985 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.613478 0.435655 0.608482 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.737094 0.485569 0.535955 0.063 Uiso 1 1 calc GR . . . .
C12 C 1.0098(6) 0.3721(5) 0.6345(4) 0.0411(14) Uani 1 1 d . . . . .
H12A H 0.972223 0.400682 0.565127 0.062 Uiso 1 1 calc GR . . . .
H12B H 1.041889 0.281608 0.662701 0.062 Uiso 1 1 calc GR . . . .
H12C H 1.092321 0.400974 0.630839 0.062 Uiso 1 1 calc GR . . . .
C13 C 1.0633(6) 0.3624(6) 0.8542(4) 0.0453(15) Uani 1 1 d . . . . .
H13A H 1.135462 0.392628 0.804842 0.068 Uiso 1 1 calc GR . . . .
H13B H 1.093370 0.272199 0.875626 0.068 Uiso 1 1 calc GR . . . .
H13C H 1.056327 0.386213 0.914759 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.7530(7) 0.4836(5) 0.9515(4) 0.0430(15) Uani 1 1 d . . . . .
H14A H 0.836266 0.498619 0.969053 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.740744 0.407723 1.003316 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.664578 0.553382 0.950081 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.5086(6) 0.5637(6) 0.7899(5) 0.0493(16) Uani 1 1 d . . . . .
H15A H 0.491398 0.611788 0.835290 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.466808 0.496467 0.822113 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.462422 0.617510 0.723581 0.074 Uiso 1 1 calc GR . . . .
C16 C 1.2216(6) 0.9444(5) 0.3827(4) 0.0329(12) Uani 1 1 d . . . . .
H16A H 1.278365 0.939445 0.437917 0.040 Uiso 1 1 calc R . . . .
H16B H 1.186398 1.031968 0.337064 0.040 Uiso 1 1 calc R . . . .
C17 C 1.2549(5) 0.7282(5) 0.5655(4) 0.0341(12) Uani 1 1 d . . . . .
H17A H 1.330027 0.710432 0.513570 0.051 Uiso 1 1 calc GR . . . .
H17B H 1.250809 0.650431 0.618869 0.051 Uiso 1 1 calc GR . . . .
H17C H 1.278672 0.778139 0.596915 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.9258(6) 0.7423(5) 0.8162(4) 0.0309(12) Uani 1 1 d . . . . .
H18 H 1.026091 0.705149 0.803141 0.037 Uiso 1 1 calc R . . . .
C19 C 0.6913(6) 0.7960(5) 0.8152(4) 0.0283(11) Uani 1 1 d . . . . .
H19 H 0.595222 0.805457 0.801052 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8723(6) 0.8151(5) 0.8741(4) 0.0354(13) Uani 1 1 d . . . . .
H20 H 0.927152 0.839362 0.908156 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6186(7) 0.9218(5) 0.9300(4) 0.0428(15) Uani 1 1 d . . . . .
H21A H 0.533097 0.975413 0.887532 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.664033 0.972712 0.945235 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.588567 0.867332 0.994754 0.064 Uiso 1 1 calc GR . . . .
C22 C 1.2654(6) 0.8383(5) 0.2513(4) 0.0322(12) Uani 1 1 d . . . . .
H22 H 1.162862 0.862931 0.244778 0.039 Uiso 1 1 calc R . . . .
C23 C 1.3208(6) 0.8678(5) 0.3204(4) 0.0287(11) Uani 1 1 d . . . . .
C24 C 1.4691(6) 0.8317(6) 0.3297(5) 0.0430(14) Uani 1 1 d . . . . .
H24 H 1.507731 0.850567 0.377660 0.052 Uiso 1 1 calc R . . . .
C25 C 1.5626(7) 0.7680(6) 0.2695(5) 0.0506(16) Uani 1 1 d . . . . .
H25 H 1.665027 0.745103 0.275119 0.061 Uiso 1 1 calc R . . . .
C26 C 1.5073(7) 0.7379(5) 0.2017(4) 0.0425(15) Uani 1 1 d . . . . .
H26 H 1.571587 0.692745 0.161566 0.051 Uiso 1 1 calc R . . . .
C27 C 1.3575(6) 0.7734(5) 0.1917(4) 0.0345(13) Uani 1 1 d . . . . .
H27 H 1.318949 0.753352 0.144528 0.041 Uiso 1 1 calc R . . . .
P1 P 0.23794(17) 0.88465(15) 0.88687(12) 0.0397(4) Uani 1 1 d . . . . .
F1 F 0.0951(4) 0.9961(4) 0.8360(3) 0.0577(10) Uani 1 1 d . . . . .
F2 F 0.3810(3) 0.7732(3) 0.9381(3) 0.0479(9) Uani 1 1 d . . . . .
F3 F 0.2613(4) 0.9628(4) 0.9480(3) 0.0597(10) Uani 1 1 d . . . . .
F4 F 0.2153(4) 0.8075(4) 0.8246(3) 0.0557(10) Uani 1 1 d . . . . .
F5 F 0.3365(4) 0.9424(4) 0.7930(3) 0.0598(10) Uani 1 1 d . . . . .
F6 F 0.1413(4) 0.8259(4) 0.9810(3) 0.0546(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 S1 2.3607(13) . ?
Ir1 O1 2.098(3) . ?
Ir1 N2 2.087(4) . ?
Ir1 C6 2.167(5) . ?
Ir1 C7 2.166(5) . ?
Ir1 C8 2.169(5) . ?
Ir1 C9 2.173(5) . ?
Ir1 C10 2.141(5) . ?
S1 C3 1.729(5) . ?
O1 C2 1.322(6) . ?
N1 C1 1.373(6) . ?
N1 C5 1.358(7) . ?
N1 C16 1.481(6) . ?
N2 C18 1.380(6) . ?
N2 C19 1.317(6) . ?
N3 C19 1.337(6) . ?
N3 C20 1.372(7) . ?
N3 C21 1.461(6) . ?
C1 C2 1.391(7) . ?
C1 C17 1.498(7) . ?
C2 C3 1.412(7) . ?
C3 C4 1.392(7) . ?
C4 C5 1.357(7) . ?
C6 C7 1.428(7) . ?
C6 C10 1.451(7) . ?
C6 C11 1.493(7) . ?
C7 C8 1.456(7) . ?
C7 C12 1.488(7) . ?
C8 C9 1.418(7) . ?
C8 C13 1.508(7) . ?
C9 C10 1.443(8) . ?
C9 C14 1.506(7) . ?
C10 C15 1.495(7) . ?
C16 C23 1.520(7) . ?
C18 C20 1.348(7) . ?
C22 C23 1.385(7) . ?
C22 C27 1.383(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.385(8) . ?
C25 C26 1.374(9) . ?
C26 C27 1.389(8) . ?
P1 F1 1.604(4) . ?
P1 F2 1.606(4) . ?
P1 F3 1.592(4) . ?
P1 F4 1.593(4) . ?
P1 F5 1.601(4) . ?
P1 F6 1.595(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
O1 Ir1 S1 83.33(10) . . ?
O1 Ir1 C6 127.34(17) . . ?
O1 Ir1 C7 98.04(17) . . ?
O1 Ir1 C8 101.58(17) . . ?
O1 Ir1 C9 134.31(18) . . ?
O1 Ir1 C10 163.56(16) . . ?
N2 Ir1 S1 87.77(11) . . ?
N2 Ir1 O1 82.33(14) . . ?
N2 Ir1 C6 150.24(18) . . ?
N2 Ir1 C7 150.16(17) . . ?
N2 Ir1 C8 111.19(17) . . ?
N2 Ir1 C9 93.52(17) . . ?
N2 Ir1 C10 111.08(17) . . ?
C6 Ir1 S1 97.14(14) . . ?
C6 Ir1 C8 65.0(2) . . ?
C6 Ir1 C9 64.9(2) . . ?
C7 Ir1 S1 122.01(14) . . ?
C7 Ir1 C6 38.5(2) . . ?
C7 Ir1 C8 39.25(18) . . ?
C7 Ir1 C9 64.81(19) . . ?
C8 Ir1 S1 160.81(14) . . ?
C8 Ir1 C9 38.12(19) . . ?
C9 Ir1 S1 142.21(15) . . ?
C10 Ir1 S1 105.97(15) . . ?
C10 Ir1 C6 39.36(19) . . ?
C10 Ir1 C7 65.6(2) . . ?
C10 Ir1 C8 65.3(2) . . ?
C10 Ir1 C9 39.1(2) . . ?
C3 S1 Ir1 98.01(18) . . ?
C2 O1 Ir1 117.6(3) . . ?
C1 N1 C16 120.9(4) . . ?
C5 N1 C1 120.8(4) . . ?
C5 N1 C16 118.3(4) . . ?
C18 N2 Ir1 126.9(3) . . ?
C19 N2 Ir1 126.0(3) . . ?
C19 N2 C18 106.2(4) . . ?
C19 N3 C20 107.2(4) . . ?
C19 N3 C21 126.2(5) . . ?
C20 N3 C21 126.6(4) . . ?
N1 C1 C2 119.7(5) . . ?
N1 C1 C17 119.8(4) . . ?
C2 C1 C17 120.4(5) . . ?
O1 C2 C1 118.5(5) . . ?
O1 C2 C3 121.8(5) . . ?
C1 C2 C3 119.7(5) . . ?
C2 C3 S1 118.9(4) . . ?
C4 C3 S1 123.2(4) . . ?
C4 C3 C2 118.0(5) . . ?
C5 C4 C3 121.2(5) . . ?
C4 C5 N1 120.6(5) . . ?
C7 C6 Ir1 70.7(3) . . ?
C7 C6 C10 108.2(4) . . ?
C7 C6 C11 126.3(5) . . ?
C10 C6 Ir1 69.4(3) . . ?
C10 C6 C11 125.5(5) . . ?
C11 C6 Ir1 126.0(4) . . ?
C6 C7 Ir1 70.8(3) . . ?
C6 C7 C8 107.7(4) . . ?
C6 C7 C12 128.1(5) . . ?
C8 C7 Ir1 70.5(3) . . ?
C8 C7 C12 124.1(5) . . ?
C12 C7 Ir1 126.0(4) . . ?
C7 C8 Ir1 70.3(3) . . ?
C7 C8 C13 124.5(5) . . ?
C9 C8 Ir1 71.1(3) . . ?
C9 C8 C7 108.0(5) . . ?
C9 C8 C13 127.4(5) . . ?
C13 C8 Ir1 126.3(4) . . ?
C8 C9 Ir1 70.8(3) . . ?
C8 C9 C10 108.7(4) . . ?
C8 C9 C14 126.4(5) . . ?
C10 C9 Ir1 69.3(3) . . ?
C10 C9 C14 124.9(5) . . ?
C14 C9 Ir1 124.8(4) . . ?
C6 C10 Ir1 71.3(3) . . ?
C6 C10 C15 126.5(5) . . ?
C9 C10 Ir1 71.7(3) . . ?
C9 C10 C6 107.2(4) . . ?
C9 C10 C15 125.8(5) . . ?
C15 C10 Ir1 127.9(4) . . ?
N1 C16 C23 112.7(4) . . ?
C20 C18 N2 108.8(5) . . ?
N2 C19 N3 111.0(5) . . ?
C18 C20 N3 106.8(5) . . ?
C27 C22 C23 120.7(5) . . ?
C22 C23 C16 121.5(5) . . ?
C24 C23 C16 119.0(5) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 C25 120.4(5) . . ?
C26 C25 C24 120.1(6) . . ?
C25 C26 C27 120.2(5) . . ?
C22 C27 C26 119.2(5) . . ?
F1 P1 F2 179.9(2) . . ?
F3 P1 F1 89.8(2) . . ?
F3 P1 F2 90.1(2) . . ?
F3 P1 F4 179.3(2) . . ?
F3 P1 F5 89.9(2) . . ?
F3 P1 F6 90.1(2) . . ?
F4 P1 F1 90.0(2) . . ?
F4 P1 F2 90.1(2) . . ?
F4 P1 F5 89.5(2) . . ?
F4 P1 F6 90.6(2) . . ?
F5 P1 F1 90.3(2) . . ?
F5 P1 F2 89.7(2) . . ?
F6 P1 F1 90.3(2) . . ?
F6 P1 F2 89.7(2) . . ?
F6 P1 F5 179.4(2) . . ?

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
Ir1 S1 C3 C2 1.4(4) . . . . ?
Ir1 S1 C3 C4 -178.0(4) . . . . ?
Ir1 O1 C2 C1 173.6(3) . . . . ?
Ir1 O1 C2 C3 -7.5(6) . . . . ?
Ir1 N2 C18 C20 -169.3(3) . . . . ?
Ir1 N2 C19 N3 168.5(3) . . . . ?
Ir1 C6 C7 C8 61.1(4) . . . . ?
Ir1 C6 C7 C12 -121.2(6) . . . . ?
Ir1 C6 C10 C9 -63.1(3) . . . . ?
Ir1 C6 C10 C15 123.8(6) . . . . ?
Ir1 C7 C8 C9 61.4(4) . . . . ?
Ir1 C7 C8 C13 -121.1(5) . . . . ?
Ir1 C8 C9 C10 59.1(4) . . . . ?
Ir1 C8 C9 C14 -119.6(5) . . . . ?
Ir1 C9 C10 C6 62.8(3) . . . . ?
Ir1 C9 C10 C15 -123.9(5) . . . . ?
S1 C3 C4 C5 178.3(4) . . . . ?
O1 C2 C3 S1 3.7(6) . . . . ?
O1 C2 C3 C4 -176.9(4) . . . . ?
N1 C1 C2 O1 177.8(4) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
N1 C16 C23 C22 46.1(7) . . . . ?
N1 C16 C23 C24 -136.8(5) . . . . ?
N2 C18 C20 N3 0.9(6) . . . . ?
C1 N1 C5 C4 1.4(7) . . . . ?
C1 N1 C16 C23 75.7(6) . . . . ?
C1 C2 C3 S1 -177.5(4) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C5 N1 C1 C2 -0.7(7) . . . . ?
C5 N1 C1 C17 -178.8(5) . . . . ?
C5 N1 C16 C23 -101.7(5) . . . . ?
C6 C7 C8 Ir1 -61.3(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C8 C13 177.6(5) . . . . ?
C7 C6 C10 Ir1 60.3(4) . . . . ?
C7 C6 C10 C9 -2.7(6) . . . . ?
C7 C6 C10 C15 -175.9(5) . . . . ?
C7 C8 C9 Ir1 -60.9(4) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C7 C8 C9 C14 179.5(5) . . . . ?
C8 C9 C10 Ir1 -60.0(4) . . . . ?
C8 C9 C10 C6 2.8(6) . . . . ?
C8 C9 C10 C15 176.1(5) . . . . ?
C10 C6 C7 Ir1 -59.5(3) . . . . ?
C10 C6 C7 C8 1.6(6) . . . . ?
C10 C6 C7 C12 179.3(5) . . . . ?
C11 C6 C7 Ir1 121.0(5) . . . . ?
C11 C6 C7 C8 -177.9(5) . . . . ?
C11 C6 C7 C12 -0.2(9) . . . . ?
C11 C6 C10 Ir1 -120.2(5) . . . . ?
C11 C6 C10 C9 176.8(5) . . . . ?
C11 C6 C10 C15 3.6(9) . . . . ?
C12 C7 C8 Ir1 120.9(5) . . . . ?
C12 C7 C8 C9 -177.7(5) . . . . ?
C12 C7 C8 C13 -0.2(9) . . . . ?
C13 C8 C9 Ir1 121.7(6) . . . . ?
C13 C8 C9 C10 -179.2(5) . . . . ?
C13 C8 C9 C14 2.1(9) . . . . ?
C14 C9 C10 Ir1 118.7(5) . . . . ?
C14 C9 C10 C6 -178.5(5) . . . . ?
C14 C9 C10 C15 -5.2(8) . . . . ?
C16 N1 C1 C2 -178.0(4) . . . . ?
C16 N1 C1 C17 3.8(7) . . . . ?
C16 N1 C5 C4 178.9(4) . . . . ?
C16 C23 C24 C25 -176.2(5) . . . . ?
C17 C1 C2 O1 -4.0(7) . . . . ?
C17 C1 C2 C3 177.1(5) . . . . ?
C18 N2 C19 N3 -0.9(6) . . . . ?
C19 N2 C18 C20 -0.1(6) . . . . ?
C19 N3 C20 C18 -1.4(6) . . . . ?
C20 N3 C19 N2 1.5(6) . . . . ?
C21 N3 C19 N2 -177.6(5) . . . . ?
C21 N3 C20 C18 177.6(5) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C22 C27 C26 -0.1(8) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C24 C25 C26 C27 1.3(10) . . . . ?
C25 C26 C27 C22 -0.5(8) . . . . ?
C27 C22 C23 C16 176.9(5) . . . . ?
C27 C22 C23 C24 -0.1(8) . . . . ?

####################################################################### 
# 
# 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_soha101b_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018352'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
;
[(1,3,5-Triaza-7-phosphaadamantane-\kP)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-
4(1H)-thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)rhodium(III)] 
hexafluorophosphate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H39 N4 O P Rh S, F6 P'
_chemical_formula_sum            'C29 H39 F6 N4 O P2 Rh S'
_chemical_formula_weight         770.55
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      120.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4865(4)
_cell_length_b                   13.5259(8)
_cell_length_c                   13.5730(8)
_cell_angle_alpha                68.784(2)
_cell_angle_beta                 84.539(3)
_cell_angle_gamma                78.200(3)
_cell_volume                     1588.82(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.005
_cell_measurement_theta_min      2.672
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0750 before and 0.0525 after correction. 
The Ratio of minimum to maximum transmission is 0.9574. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             788
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.194
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7892
_reflns_number_total             9290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0308P)²+2.3738P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.67332(2) 0.71553(2) 0.67075(2) 0.01407(5) Uani 1 1 d . . . . .
S1 S 0.60517(6) 0.89504(5) 0.66960(5) 0.01916(11) Uani 1 1 d . . . . .
P1 P 0.81610(6) 0.77866(5) 0.52543(4) 0.01500(11) Uani 1 1 d . . . . .
O1 O 0.83993(17) 0.70945(13) 0.76404(13) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.8901(2) 0.84491(16) 0.93706(15) 0.0192(4) Uani 1 1 d . . . . .
N2 N 1.0396(2) 0.89102(17) 0.45242(16) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.8471(2) 0.92667(17) 0.32690(16) 0.0212(4) Uani 1 1 d . . . . .
N4 N 1.0213(2) 0.75519(17) 0.37435(17) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.9080(3) 0.76794(18) 0.89179(18) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.8225(2) 0.78406(17) 0.80589(17) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.7181(2) 0.88063(18) 0.76879(18) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.7105(3) 0.95851(19) 0.81555(19) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.6458 1.0253 0.7892 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7956(3) 0.93908(19) 0.89877(19) 0.0218(5) Uani 1 1 d . . . . .
H5 H 0.7884 0.9923 0.9302 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6432(3) 0.55485(18) 0.77546(19) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.5210(3) 0.63175(19) 0.78779(19) 0.0203(4) Uani 1 1 d . . . . .
C8 C 0.4539(2) 0.6846(2) 0.6869(2) 0.0209(5) Uani 1 1 d . . . . .
C9 C 0.5349(3) 0.64063(19) 0.61289(19) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.6524(2) 0.55873(18) 0.66859(18) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.7461(3) 0.4849(2) 0.8601(2) 0.0259(5) Uani 1 1 d . . . . .
H11A H 0.8410 0.4687 0.8282 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.7114 0.4176 0.8994 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.7536 0.5225 0.9085 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.4671(3) 0.6487(2) 0.8885(2) 0.0302(6) Uani 1 1 d . . . . .
H12A H 0.5487 0.6349 0.9338 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.4011 0.5991 0.9249 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.4162 0.7232 0.8728 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.3185(3) 0.7667(2) 0.6669(2) 0.0303(6) Uani 1 1 d . . . . .
H13A H 0.3175 0.8132 0.7082 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.2354 0.7303 0.6878 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.3138 0.8107 0.5915 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.4943(3) 0.6641(2) 0.5016(2) 0.0289(6) Uani 1 1 d . . . . .
H14A H 0.4493 0.7402 0.4703 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.4263 0.6185 0.5016 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.5809 0.6490 0.4601 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.7530(3) 0.4813(2) 0.6273(2) 0.0261(5) Uani 1 1 d . . . . .
H15A H 0.7595 0.5123 0.5500 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.7168 0.4135 0.6484 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.8487 0.4672 0.6565 0.039 Uiso 1 1 calc GR . . . .
C16 C 0.9657(3) 0.8245(2) 1.03499(19) 0.0230(5) Uani 1 1 d . . . . .
H16A H 0.9620 0.7498 1.0831 0.028 Uiso 1 1 calc R . . . .
H16B H 0.9129 0.8739 1.0705 0.028 Uiso 1 1 calc R . . . .
C17 C 1.0135(3) 0.6655(2) 0.9357(2) 0.0245(5) Uani 1 1 d . . . . .
H17A H 1.1052 0.6820 0.9471 0.037 Uiso 1 1 calc GR . . . .
H17B H 1.0287 0.6269 0.8858 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.9759 0.6204 1.0031 0.037 Uiso 1 1 calc GR . . . .
C18 C 1.1214(3) 0.83854(19) 1.01902(18) 0.0197(4) Uani 1 1 d . . . . .
C19 C 1.1777(3) 0.9005(2) 0.92356(19) 0.0227(5) Uani 1 1 d . . . . .
H19 H 1.1179 0.9343 0.8638 0.027 Uiso 1 1 calc R . . . .
C20 C 1.3204(3) 0.9133(2) 0.9146(2) 0.0284(5) Uani 1 1 d . . . . .
H20 H 1.3574 0.9562 0.8491 0.034 Uiso 1 1 calc R . . . .
C21 C 1.4091(3) 0.8635(2) 1.0013(2) 0.0312(6) Uani 1 1 d . . . . .
H21 H 1.5068 0.8722 0.9951 0.037 Uiso 1 1 calc R . . . .
C22 C 1.3542(3) 0.8008(2) 1.0973(2) 0.0295(6) Uani 1 1 d . . . . .
H22 H 1.4145 0.7662 1.1567 0.035 Uiso 1 1 calc R . . . .
C23 C 1.2109(3) 0.78900(19) 1.10587(19) 0.0231(5) Uani 1 1 d . . . . .
H23 H 1.1735 0.7467 1.1716 0.028 Uiso 1 1 calc R . . . .
C24 C 0.7358(3) 0.8862(2) 0.40662(18) 0.0210(5) Uani 1 1 d . . . . .
H24A H 0.6694 0.8581 0.3757 0.025 Uiso 1 1 calc R . . . .
H24B H 0.6789 0.9464 0.4266 0.025 Uiso 1 1 calc R . . . .
C25 C 0.9526(3) 0.8461(2) 0.54845(19) 0.0211(5) Uani 1 1 d . . . . .
H25A H 0.9042 0.9051 0.5736 0.025 Uiso 1 1 calc R . . . .
H25B H 1.0172 0.7937 0.6047 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9332(3) 0.6917(2) 0.4606(2) 0.0238(5) Uani 1 1 d . . . . .
H26A H 0.9973 0.6338 0.5135 0.029 Uiso 1 1 calc R . . . .
H26B H 0.8730 0.6574 0.4316 0.029 Uiso 1 1 calc R . . . .
C27 C 0.9298(3) 0.8404(2) 0.29287(19) 0.0261(5) Uani 1 1 d . . . . .
H27A H 0.9915 0.8725 0.2312 0.031 Uiso 1 1 calc R . . . .
H27B H 0.8619 0.8073 0.2693 0.031 Uiso 1 1 calc R . . . .
C28 C 0.9465(3) 0.9709(2) 0.36854(19) 0.0233(5) Uani 1 1 d . . . . .
H28A H 0.8896 1.0255 0.3964 0.028 Uiso 1 1 calc R . . . .
H28B H 1.0082 1.0083 0.3095 0.028 Uiso 1 1 calc R . . . .
C29 C 1.1154(3) 0.8055(2) 0.4137(2) 0.0272(5) Uani 1 1 d . . . . .
H29A H 1.1835 0.8362 0.3561 0.033 Uiso 1 1 calc R . . . .
H29B H 1.1727 0.7488 0.4719 0.033 Uiso 1 1 calc R . . . .
P2 P 0.73989(8) 0.58585(6) 0.23451(6) 0.02929(15) Uani 1 1 d . . . . .
F1 F 0.7778(4) 0.4878(3) 0.1984(3) 0.1028(11) Uani 1 1 d . . . . .
F2 F 0.6985(3) 0.6884(2) 0.2709(3) 0.0862(9) Uani 1 1 d . . . . .
F3 F 0.7572(3) 0.5091(3) 0.3536(2) 0.0956(11) Uani 1 1 d . . . . .
F4 F 0.7223(3) 0.6695(2) 0.11736(19) 0.0765(8) Uani 1 1 d . . . . .
F5 F 0.9052(2) 0.5957(2) 0.2274(2) 0.0708(8) Uani 1 1 d . . . . .
F6 F 0.5746(2) 0.58013(17) 0.2435(2) 0.0633(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 S1 2.3761(6) . ?
Rh1 P1 2.2803(6) . ?
Rh1 O1 2.0881(16) . ?
Rh1 C6 2.183(2) . ?
Rh1 C7 2.197(2) . ?
Rh1 C8 2.182(2) . ?
Rh1 C9 2.164(2) . ?
Rh1 C10 2.181(2) . ?
S1 C3 1.731(2) . ?
P1 C24 1.838(2) . ?
P1 C25 1.837(2) . ?
P1 C26 1.849(2) . ?
O1 C2 1.303(3) . ?
N1 C1 1.364(3) . ?
N1 C5 1.356(3) . ?
N1 C16 1.481(3) . ?
N2 C25 1.475(3) . ?
N2 C28 1.468(3) . ?
N2 C29 1.470(3) . ?
N3 C24 1.475(3) . ?
N3 C27 1.462(3) . ?
N3 C28 1.464(3) . ?
N4 C26 1.478(3) . ?
N4 C27 1.468(3) . ?
N4 C29 1.465(4) . ?
C1 C2 1.410(3) . ?
C1 C17 1.491(3) . ?
C2 C3 1.425(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.367(3) . ?
C6 C7 1.431(3) . ?
C6 C10 1.427(3) . ?
C6 C11 1.489(3) . ?
C7 C8 1.436(3) . ?
C7 C12 1.492(3) . ?
C8 C9 1.432(3) . ?
C8 C13 1.491(3) . ?
C9 C10 1.445(3) . ?
C9 C14 1.498(3) . ?
C10 C15 1.496(3) . ?
C16 C18 1.513(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.395(3) . ?
C19 C20 1.388(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.390(4) . ?
P2 F1 1.539(3) . ?
P2 F2 1.599(3) . ?
P2 F3 1.576(2) . ?
P2 F4 1.583(2) . ?
P2 F5 1.592(2) . ?
P2 F6 1.577(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
P1 Rh1 S1 88.21(2) . . ?
O1 Rh1 S1 83.20(5) . . ?
O1 Rh1 P1 88.28(5) . . ?
O1 Rh1 C6 90.38(8) . . ?
O1 Rh1 C7 102.88(8) . . ?
O1 Rh1 C8 140.09(8) . . ?
O1 Rh1 C9 152.51(8) . . ?
O1 Rh1 C10 114.08(8) . . ?
C6 Rh1 S1 137.02(7) . . ?
C6 Rh1 P1 134.20(6) . . ?
C6 Rh1 C7 38.15(9) . . ?
C7 Rh1 S1 102.20(6) . . ?
C7 Rh1 P1 165.45(7) . . ?
C8 Rh1 S1 95.19(7) . . ?
C8 Rh1 P1 131.61(7) . . ?
C8 Rh1 C6 63.95(9) . . ?
C8 Rh1 C7 38.30(9) . . ?
C9 Rh1 S1 122.35(7) . . ?
C9 Rh1 P1 101.44(7) . . ?
C9 Rh1 C6 64.36(9) . . ?
C9 Rh1 C7 64.45(9) . . ?
C9 Rh1 C8 38.48(9) . . ?
C9 Rh1 C10 38.86(9) . . ?
C10 Rh1 S1 159.39(6) . . ?
C10 Rh1 P1 102.85(6) . . ?
C10 Rh1 C6 38.18(9) . . ?
C10 Rh1 C7 64.22(9) . . ?
C10 Rh1 C8 64.44(9) . . ?
C3 S1 Rh1 96.57(8) . . ?
C24 P1 Rh1 119.42(8) . . ?
C24 P1 C26 98.59(12) . . ?
C25 P1 Rh1 113.03(8) . . ?
C25 P1 C24 98.69(11) . . ?
C25 P1 C26 98.65(12) . . ?
C26 P1 Rh1 123.88(8) . . ?
C2 O1 Rh1 116.52(14) . . ?
C1 N1 C16 120.6(2) . . ?
C5 N1 C1 121.5(2) . . ?
C5 N1 C16 117.7(2) . . ?
C28 N2 C25 110.12(19) . . ?
C28 N2 C29 108.4(2) . . ?
C29 N2 C25 110.8(2) . . ?
C27 N3 C24 110.74(19) . . ?
C27 N3 C28 108.7(2) . . ?
C28 N3 C24 111.28(19) . . ?
C27 N4 C26 111.1(2) . . ?
C29 N4 C26 111.6(2) . . ?
C29 N4 C27 108.4(2) . . ?
N1 C1 C2 119.6(2) . . ?
N1 C1 C17 120.1(2) . . ?
C2 C1 C17 120.3(2) . . ?
O1 C2 C1 118.9(2) . . ?
O1 C2 C3 122.1(2) . . ?
C1 C2 C3 118.9(2) . . ?
C2 C3 S1 118.43(17) . . ?
C4 C3 S1 123.26(18) . . ?
C4 C3 C2 118.3(2) . . ?
C5 C4 C3 120.5(2) . . ?
N1 C5 C4 121.0(2) . . ?
C7 C6 Rh1 71.43(13) . . ?
C7 C6 C11 125.1(2) . . ?
C10 C6 Rh1 70.83(13) . . ?
C10 C6 C7 109.0(2) . . ?
C10 C6 C11 125.9(2) . . ?
C11 C6 Rh1 122.39(17) . . ?
C6 C7 Rh1 70.42(13) . . ?
C6 C7 C8 107.4(2) . . ?
C6 C7 C12 126.3(2) . . ?
C8 C7 Rh1 70.29(13) . . ?
C8 C7 C12 126.1(2) . . ?
C12 C7 Rh1 127.76(18) . . ?
C7 C8 Rh1 71.41(13) . . ?
C7 C8 C13 124.6(2) . . ?
C9 C8 Rh1 70.08(13) . . ?
C9 C8 C7 108.3(2) . . ?
C9 C8 C13 127.1(2) . . ?
C13 C8 Rh1 126.64(18) . . ?
C8 C9 Rh1 71.43(13) . . ?
C8 C9 C10 107.9(2) . . ?
C8 C9 C14 126.1(2) . . ?
C10 C9 Rh1 71.21(13) . . ?
C10 C9 C14 125.5(2) . . ?
C14 C9 Rh1 129.13(18) . . ?
C6 C10 Rh1 70.99(13) . . ?
C6 C10 C9 107.4(2) . . ?
C6 C10 C15 125.3(2) . . ?
C9 C10 Rh1 69.93(13) . . ?
C9 C10 C15 126.7(2) . . ?
C15 C10 Rh1 130.68(17) . . ?
N1 C16 C18 115.1(2) . . ?
C19 C18 C16 123.3(2) . . ?
C19 C18 C23 118.9(2) . . ?
C23 C18 C16 117.8(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C22 119.7(3) . . ?
C23 C22 C21 119.8(3) . . ?
C22 C23 C18 120.7(2) . . ?
N3 C24 P1 111.48(16) . . ?
N2 C25 P1 112.40(16) . . ?
N4 C26 P1 110.89(16) . . ?
N3 C27 N4 114.6(2) . . ?
N3 C28 N2 114.9(2) . . ?
N4 C29 N2 114.6(2) . . ?
F1 P2 F2 179.2(2) . . ?
F1 P2 F3 90.5(2) . . ?
F1 P2 F4 93.21(19) . . ?
F1 P2 F5 90.81(17) . . ?
F1 P2 F6 91.61(16) . . ?
F3 P2 F2 90.06(19) . . ?
F3 P2 F4 176.20(19) . . ?
F3 P2 F5 90.27(14) . . ?
F3 P2 F6 89.54(15) . . ?
F4 P2 F2 86.23(18) . . ?
F4 P2 F5 88.90(13) . . ?
F5 P2 F2 89.82(16) . . ?
F6 P2 F2 87.77(14) . . ?
F6 P2 F4 91.12(14) . . ?
F6 P2 F5 177.57(16) . . ?

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
Rh1 S1 C3 C2 8.95(18) . . . . ?
Rh1 S1 C3 C4 -170.07(19) . . . . ?
Rh1 P1 C24 N3 172.06(13) . . . . ?
Rh1 P1 C25 N2 -177.26(14) . . . . ?
Rh1 P1 C26 N4 -175.16(13) . . . . ?
Rh1 O1 C2 C1 162.12(16) . . . . ?
Rh1 O1 C2 C3 -16.8(3) . . . . ?
Rh1 C6 C7 C8 60.87(16) . . . . ?
Rh1 C6 C7 C12 -123.0(3) . . . . ?
Rh1 C6 C10 C9 -60.77(15) . . . . ?
Rh1 C6 C10 C15 126.9(2) . . . . ?
Rh1 C7 C8 C9 60.66(16) . . . . ?
Rh1 C7 C8 C13 -122.2(2) . . . . ?
Rh1 C8 C9 C10 62.28(16) . . . . ?
Rh1 C8 C9 C14 -125.4(2) . . . . ?
Rh1 C9 C10 C6 61.45(16) . . . . ?
Rh1 C9 C10 C15 -126.4(2) . . . . ?
S1 C3 C4 C5 175.22(19) . . . . ?
O1 C2 C3 S1 3.5(3) . . . . ?
O1 C2 C3 C4 -177.5(2) . . . . ?
N1 C1 C2 O1 -179.4(2) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
N1 C16 C18 C19 21.9(3) . . . . ?
N1 C16 C18 C23 -159.9(2) . . . . ?
C1 N1 C5 C4 2.6(4) . . . . ?
C1 N1 C16 C18 80.2(3) . . . . ?
C1 C2 C3 S1 -175.46(17) . . . . ?
C1 C2 C3 C4 3.6(3) . . . . ?
C2 C3 C4 C5 -3.8(3) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
C5 N1 C1 C2 -2.7(3) . . . . ?
C5 N1 C1 C17 179.7(2) . . . . ?
C5 N1 C16 C18 -104.3(3) . . . . ?
C6 C7 C8 Rh1 -60.95(16) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C6 C7 C8 C13 176.8(2) . . . . ?
C7 C6 C10 Rh1 61.56(16) . . . . ?
C7 C6 C10 C9 0.8(3) . . . . ?
C7 C6 C10 C15 -171.5(2) . . . . ?
C7 C8 C9 Rh1 -61.50(16) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C8 C9 C14 173.1(2) . . . . ?
C8 C9 C10 Rh1 -62.42(16) . . . . ?
C8 C9 C10 C6 -1.0(3) . . . . ?
C8 C9 C10 C15 171.2(2) . . . . ?
C10 C6 C7 Rh1 -61.19(16) . . . . ?
C10 C6 C7 C8 -0.3(3) . . . . ?
C10 C6 C7 C12 175.8(2) . . . . ?
C11 C6 C7 Rh1 117.0(2) . . . . ?
C11 C6 C7 C8 177.9(2) . . . . ?
C11 C6 C7 C12 -6.0(4) . . . . ?
C11 C6 C10 Rh1 -116.6(2) . . . . ?
C11 C6 C10 C9 -177.4(2) . . . . ?
C11 C6 C10 C15 10.3(4) . . . . ?
C12 C7 C8 Rh1 122.9(3) . . . . ?
C12 C7 C8 C9 -176.4(2) . . . . ?
C12 C7 C8 C13 0.7(4) . . . . ?
C13 C8 C9 Rh1 121.5(3) . . . . ?
C13 C8 C9 C10 -176.3(2) . . . . ?
C13 C8 C9 C14 -3.9(4) . . . . ?
C14 C9 C10 Rh1 125.2(2) . . . . ?
C14 C9 C10 C6 -173.4(2) . . . . ?
C14 C9 C10 C15 -1.2(4) . . . . ?
C16 N1 C1 C2 172.7(2) . . . . ?
C16 N1 C1 C17 -5.0(3) . . . . ?
C16 N1 C5 C4 -172.9(2) . . . . ?
C16 C18 C19 C20 177.8(2) . . . . ?
C16 C18 C23 C22 -178.5(2) . . . . ?
C17 C1 C2 O1 -1.8(3) . . . . ?
C17 C1 C2 C3 177.2(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 0.6(4) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C24 P1 C25 N2 -50.05(19) . . . . ?
C24 P1 C26 N4 50.4(2) . . . . ?
C24 N3 C27 N4 -68.0(3) . . . . ?
C24 N3 C28 N2 68.0(3) . . . . ?
C25 P1 C24 N3 49.35(19) . . . . ?
C25 P1 C26 N4 -49.8(2) . . . . ?
C25 N2 C28 N3 -67.5(3) . . . . ?
C25 N2 C29 N4 66.7(3) . . . . ?
C26 P1 C24 N3 -50.85(19) . . . . ?
C26 P1 C25 N2 50.10(19) . . . . ?
C26 N4 C27 N3 68.1(3) . . . . ?
C26 N4 C29 N2 -67.9(3) . . . . ?
C27 N3 C24 P1 61.0(2) . . . . ?
C27 N3 C28 N2 -54.2(3) . . . . ?
C27 N4 C26 P1 -60.5(2) . . . . ?
C27 N4 C29 N2 54.7(3) . . . . ?
C28 N2 C25 P1 60.1(2) . . . . ?
C28 N2 C29 N4 -54.2(3) . . . . ?
C28 N3 C24 P1 -60.0(2) . . . . ?
C28 N3 C27 N4 54.6(3) . . . . ?
C29 N2 C25 P1 -59.8(2) . . . . ?
C29 N2 C28 N3 53.9(3) . . . . ?
C29 N4 C26 P1 60.6(2) . . . . ?
C29 N4 C27 N3 -54.9(3) . . . . ?

####################################################################### 
# 
# 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_soha097_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018351'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
'[(1-Methyl-1H-imidazole-\kN3)(1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)rhodium(III)] hexafluorophosphate'
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H29 N3 O Rh S, F6 P'
_chemical_formula_sum            'C21 H29 F6 N3 O P Rh S'
_chemical_formula_weight         619.41
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_diffrn_ambient_temperature      100
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7282(5)
_cell_length_b                   16.3364(10)
_cell_length_c                   17.8947(11)
_cell_angle_alpha                93.913(2)
_cell_angle_beta                 97.756(2)
_cell_angle_gamma                90.927(3)
_cell_volume                     2521.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.038
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.6026
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1134 before and 0.0829 after correction. 
The Ratio of minimum to maximum transmission is 0.8399. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.303
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8523
_reflns_number_total             9914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0379P)²+4.2723P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C5B(H5B), C18B(H18B), C19B(H19B), C20B(H20B), C5A(H5A), C4A(H4A),
 C18A(H18A), C19A(H19A), C20A(H20A)
2.b Idealised Me refined as rotating group:
 C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,
 H14E,H14F), C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F),
 C21B(H21D,H21E,H21F), C11A(H11a,H11b,H11c), C12A(H12a,H12b,H12c), C13A(H13a,
 H13b,H13c), C14A(H14a,H14b,H14c), C15A(H15a,H15b,H15c), C16A(H16a,H16b,H16c),
 C17A(H17a,H17b,H17c), C21A(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Rh1A Rh 0.57031(3) 0.51805(2) 0.29495(2) 0.02513(9) Uani 1 1 d . . . . .
S1A S 0.41618(12) 0.42896(6) 0.20553(5) 0.0320(2) Uani 1 1 d . . . . .
O1A O 0.5514(3) 0.59831(15) 0.20997(13) 0.0295(5) Uani 1 1 d . . . . .
N1A N 0.3746(4) 0.5997(2) 0.01727(17) 0.0353(7) Uani 1 1 d . . . . .
N2A N 0.7668(4) 0.47499(19) 0.24809(16) 0.0286(6) Uani 1 1 d . . . . .
N3A N 0.9463(4) 0.3944(2) 0.21317(17) 0.0340(7) Uani 1 1 d . . . . .
C1A C 0.4561(4) 0.6254(2) 0.0857(2) 0.0314(8) Uani 1 1 d . . . . .
C2A C 0.4710(4) 0.5722(2) 0.14421(19) 0.0273(7) Uani 1 1 d . . . . .
C3A C 0.3990(4) 0.4938(2) 0.1320(2) 0.0281(7) Uani 1 1 d . . . . .
C4A C 0.3150(5) 0.4713(3) 0.0606(2) 0.0366(9) Uani 1 1 d . . . . .
H4A H 0.2645 0.4189 0.0512 0.044 Uiso 1 1 calc R . . . .
C5A C 0.3061(5) 0.5244(3) 0.0051(2) 0.0418(10) Uani 1 1 d . . . . .
H5A H 0.2506 0.5083 -0.0432 0.050 Uiso 1 1 calc R . . . .
C6A C 0.5863(6) 0.6155(3) 0.3841(2) 0.0409(10) Uani 1 1 d . . . . .
C7A C 0.4328(5) 0.5802(3) 0.3691(2) 0.0441(11) Uani 1 1 d . . . . .
C8A C 0.4423(6) 0.4964(3) 0.3862(2) 0.0548(14) Uani 1 1 d . . . . .
C9A C 0.6023(7) 0.4800(3) 0.4077(2) 0.0481(12) Uani 1 1 d . . . . .
C10A C 0.6892(5) 0.5547(3) 0.4068(2) 0.0425(10) Uani 1 1 d . . . . .
C11A C 0.6261(10) 0.7024(3) 0.3715(3) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.7324 0.7158 0.3949 0.127 Uiso 1 1 calc GR . . . .
H11B H 0.5549 0.7392 0.3943 0.127 Uiso 1 1 calc GR . . . .
H11C H 0.6170 0.7091 0.3171 0.127 Uiso 1 1 calc GR . . . .
C12A C 0.2888(8) 0.6266(6) 0.3426(3) 0.104(3) Uani 1 1 d . . . . .
H12A H 0.3118 0.6643 0.3051 0.156 Uiso 1 1 calc GR . . . .
H12B H 0.2550 0.6579 0.3859 0.156 Uiso 1 1 calc GR . . . .
H12C H 0.2064 0.5876 0.3199 0.156 Uiso 1 1 calc GR . . . .
C13A C 0.3097(10) 0.4355(5) 0.3820(3) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.2232 0.4523 0.3460 0.185 Uiso 1 1 calc GR . . . .
H13B H 0.2768 0.4334 0.4321 0.185 Uiso 1 1 calc GR . . . .
H13C H 0.3429 0.3810 0.3652 0.185 Uiso 1 1 calc GR . . . .
C14A C 0.6659(12) 0.3997(4) 0.4324(3) 0.113(4) Uani 1 1 d . . . . .
H14A H 0.5978 0.3546 0.4080 0.170 Uiso 1 1 calc GR . . . .
H14B H 0.6719 0.3990 0.4874 0.170 Uiso 1 1 calc GR . . . .
H14C H 0.7696 0.3933 0.4178 0.170 Uiso 1 1 calc GR . . . .
C15A C 0.8618(6) 0.5661(5) 0.4258(3) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.9113 0.5135 0.4175 0.135 Uiso 1 1 calc GR . . . .
H15B H 0.8875 0.5863 0.4790 0.135 Uiso 1 1 calc GR . . . .
H15C H 0.8989 0.6060 0.3935 0.135 Uiso 1 1 calc GR . . . .
C16A C 0.3647(6) 0.6532(3) -0.0462(2) 0.0529(12) Uani 1 1 d . . . . .
H16A H 0.3100 0.6236 -0.0918 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.4692 0.6689 -0.0552 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.3082 0.7026 -0.0339 0.079 Uiso 1 1 calc GR . . . .
C17A C 0.5247(5) 0.7104(2) 0.0988(2) 0.0402(9) Uani 1 1 d . . . . .
H17A H 0.5879 0.7206 0.0589 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.5896 0.7161 0.1481 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.4416 0.7501 0.0979 0.060 Uiso 1 1 calc GR . . . .
C18A C 0.8599(5) 0.5189(2) 0.2080(2) 0.0356(9) Uani 1 1 d . . . . .
H18A H 0.8480 0.5748 0.1973 0.043 Uiso 1 1 calc R . . . .
C19A C 0.8220(5) 0.4003(2) 0.25008(19) 0.0316(8) Uani 1 1 d . . . . .
H19A H 0.7799 0.3568 0.2742 0.038 Uiso 1 1 calc R . . . .
C20A C 0.9713(5) 0.4692(3) 0.1862(2) 0.0384(9) Uani 1 1 d . . . . .
H20A H 1.0511 0.4836 0.1579 0.046 Uiso 1 1 calc R . . . .
C21A C 1.0338(5) 0.3202(3) 0.2018(3) 0.0445(10) Uani 1 1 d . . . . .
H21A H 1.0109 0.2806 0.2379 0.067 Uiso 1 1 calc GR . . . .
H21B H 1.1447 0.3342 0.2099 0.067 Uiso 1 1 calc GR . . . .
H21C H 1.0045 0.2961 0.1501 0.067 Uiso 1 1 calc GR . . . .
Rh1B Rh 0.42698(3) 1.00439(2) 0.20974(2) 0.02392(8) Uani 1 1 d . . . . .
S1B S 0.57123(11) 0.90515(5) 0.27644(5) 0.02910(19) Uani 1 1 d . . . . .
O1B O 0.4531(3) 1.07024(16) 0.31388(13) 0.0321(6) Uani 1 1 d . . . . .
N1B N 0.6767(4) 1.0614(2) 0.49561(16) 0.0333(7) Uani 1 1 d . . . . .
N2B N 0.2241(4) 0.95480(19) 0.24216(16) 0.0297(7) Uani 1 1 d . . . . .
N3B N 0.0367(4) 0.8702(2) 0.26074(18) 0.0372(8) Uani 1 1 d . . . . .
C1B C 0.5822(4) 1.0905(2) 0.43734(19) 0.0294(8) Uani 1 1 d . . . . .
C2B C 0.5459(4) 1.0415(2) 0.36913(19) 0.0282(7) Uani 1 1 d . . . . .
C3B C 0.6132(4) 0.9634(2) 0.36244(19) 0.0276(7) Uani 1 1 d . . . . .
C4B C 0.7098(5) 0.9371(2) 0.4248(2) 0.0343(8) Uani 1 1 d . . . . .
H4B H 0.7545 0.8845 0.4217 0.041 Uiso 1 1 calc R . . . .
C5B C 0.7403(5) 0.9866(3) 0.4901(2) 0.0374(9) Uani 1 1 d . . . . .
H5B H 0.8065 0.9684 0.5320 0.045 Uiso 1 1 calc R . . . .
C6B C 0.4285(5) 1.1140(2) 0.1486(2) 0.0345(8) Uani 1 1 d . . . . .
C7B C 0.5759(5) 1.0746(2) 0.1515(2) 0.0321(8) Uani 1 1 d . . . . .
C8B C 0.5480(4) 0.9950(2) 0.11268(19) 0.0290(8) Uani 1 1 d . . . . .
C9B C 0.3865(5) 0.9838(2) 0.08890(19) 0.0296(8) Uani 1 1 d . . . . .
C10B C 0.3120(4) 1.0590(2) 0.1099(2) 0.0312(8) Uani 1 1 d . . . . .
C11B C 0.4048(7) 1.1986(3) 0.1828(3) 0.0560(13) Uani 1 1 d . . . . .
H11D H 0.2948 1.2055 0.1869 0.084 Uiso 1 1 calc GR . . . .
H11E H 0.4390 1.2395 0.1506 0.084 Uiso 1 1 calc GR . . . .
H11F H 0.4650 1.2060 0.2332 0.084 Uiso 1 1 calc GR . . . .
C12B C 0.7302(5) 1.1129(3) 0.1848(3) 0.0495(11) Uani 1 1 d . . . . .
H12D H 0.7185 1.1472 0.2306 0.074 Uiso 1 1 calc GR . . . .
H12E H 0.7690 1.1468 0.1479 0.074 Uiso 1 1 calc GR . . . .
H12F H 0.8037 1.0696 0.1974 0.074 Uiso 1 1 calc GR . . . .
C13B C 0.6700(5) 0.9335(3) 0.0996(2) 0.0411(10) Uani 1 1 d . . . . .
H13D H 0.7612 0.9447 0.1375 0.062 Uiso 1 1 calc GR . . . .
H13E H 0.6990 0.9378 0.0489 0.062 Uiso 1 1 calc GR . . . .
H13F H 0.6292 0.8780 0.1037 0.062 Uiso 1 1 calc GR . . . .
C14B C 0.3050(6) 0.9115(3) 0.0432(2) 0.0455(11) Uani 1 1 d . . . . .
H14D H 0.3763 0.8659 0.0411 0.068 Uiso 1 1 calc GR . . . .
H14E H 0.2696 0.9268 -0.0082 0.068 Uiso 1 1 calc GR . . . .
H14F H 0.2158 0.8945 0.0668 0.068 Uiso 1 1 calc GR . . . .
C15B C 0.1411(5) 1.0744(3) 0.0945(3) 0.0528(12) Uani 1 1 d . . . . .
H15D H 0.0828 1.0226 0.0944 0.079 Uiso 1 1 calc GR . . . .
H15E H 0.1174 1.0973 0.0452 0.079 Uiso 1 1 calc GR . . . .
H15F H 0.1121 1.1134 0.1340 0.079 Uiso 1 1 calc GR . . . .
C16B C 0.7172(6) 1.1133(3) 0.5669(2) 0.0457(11) Uani 1 1 d . . . . .
H16D H 0.7729 1.1631 0.5568 0.069 Uiso 1 1 calc GR . . . .
H16E H 0.7831 1.0827 0.6034 0.069 Uiso 1 1 calc GR . . . .
H16F H 0.6225 1.1285 0.5876 0.069 Uiso 1 1 calc GR . . . .
C17B C 0.5184(5) 1.1744(2) 0.4447(2) 0.0386(9) Uani 1 1 d . . . . .
H17D H 0.4625 1.1876 0.3959 0.058 Uiso 1 1 calc GR . . . .
H17E H 0.6033 1.2145 0.4602 0.058 Uiso 1 1 calc GR . . . .
H17F H 0.4474 1.1762 0.4827 0.058 Uiso 1 1 calc GR . . . .
C18B C 0.1733(5) 0.8774(2) 0.2350(2) 0.0340(8) Uani 1 1 d . . . . .
H18B H 0.2266 0.8329 0.2143 0.041 Uiso 1 1 calc R . . . .
C19B C 0.1139(5) 0.9990(3) 0.2749(2) 0.0354(8) Uani 1 1 d . . . . .
H19B H 0.1186 1.0565 0.2873 0.042 Uiso 1 1 calc R . . . .
C20B C -0.0016(5) 0.9473(3) 0.2864(2) 0.0417(10) Uani 1 1 d . . . . .
H20B H -0.0919 0.9616 0.3081 0.050 Uiso 1 1 calc R . . . .
C21B C -0.0497(6) 0.7929(3) 0.2642(3) 0.0551(12) Uani 1 1 d . . . . .
H21D H -0.0011 0.7483 0.2372 0.083 Uiso 1 1 calc GR . . . .
H21E H -0.1567 0.7982 0.2405 0.083 Uiso 1 1 calc GR . . . .
H21F H -0.0487 0.7808 0.3171 0.083 Uiso 1 1 calc GR . . . .
P1A P -0.02204(13) 0.72383(7) 0.03771(6) 0.0379(2) Uani 1 1 d . . . . .
F1A F -0.1813(3) 0.72828(17) -0.01800(15) 0.0520(6) Uani 1 1 d . . . . .
F2A F 0.1389(3) 0.72088(17) 0.09270(16) 0.0551(7) Uani 1 1 d . . . . .
F3A F 0.0158(3) 0.63973(16) -0.00680(17) 0.0573(7) Uani 1 1 d . . . . .
F4A F -0.0585(3) 0.80898(17) 0.08064(15) 0.0560(7) Uani 1 1 d . . . . .
F5A F 0.0634(3) 0.77352(16) -0.01970(15) 0.0505(6) Uani 1 1 d . . . . .
F6A F -0.1077(4) 0.6736(2) 0.09357(17) 0.0652(8) Uani 1 1 d . . . . .
P1B P 0.99694(14) 1.22294(7) 0.41421(7) 0.0423(3) Uani 1 1 d . . . . .
F1B F 1.1532(4) 1.2221(3) 0.4709(2) 0.1031(14) Uani 1 1 d . . . . .
F2B F 0.8388(4) 1.2257(2) 0.3585(2) 0.0837(11) Uani 1 1 d . . . . .
F3B F 0.9600(5) 1.1303(2) 0.4283(3) 0.1004(14) Uani 1 1 d . . . . .
F4B F 1.0308(4) 1.31572(17) 0.39962(18) 0.0635(8) Uani 1 1 d . . . . .
F5B F 1.0847(5) 1.1938(2) 0.3454(2) 0.0824(11) Uani 1 1 d . . . . .
F6B F 0.9094(4) 1.2537(2) 0.48320(18) 0.0690(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1A S1A 2.3508(9) . ?
Rh1A O1A 2.066(2) . ?
Rh1A N2A 2.118(3) . ?
Rh1A C6A 2.164(4) . ?
Rh1A C7A 2.125(4) . ?
Rh1A C8A 2.144(4) . ?
Rh1A C9A 2.136(4) . ?
Rh1A C10A 2.168(4) . ?
S1A C3A 1.737(4) . ?
O1A C2A 1.326(4) . ?
N1A C1A 1.367(5) . ?
N1A C5A 1.350(6) . ?
N1A C16A 1.474(5) . ?
N2A C18A 1.379(5) . ?
N2A C19A 1.320(5) . ?
N3A C19A 1.346(5) . ?
N3A C20A 1.369(5) . ?
N3A C21A 1.460(5) . ?
C1A C2A 1.399(5) . ?
C1A C17A 1.493(6) . ?
C2A C3A 1.408(5) . ?
C3A C4A 1.407(5) . ?
C4A C5A 1.358(6) . ?
C6A C7A 1.434(7) . ?
C6A C10A 1.394(6) . ?
C6A C11A 1.495(7) . ?
C7A C8A 1.425(7) . ?
C7A C12A 1.516(7) . ?
C8A C9A 1.433(8) . ?
C8A C13A 1.505(7) . ?
C9A C10A 1.428(7) . ?
C9A C14A 1.504(7) . ?
C10A C15A 1.505(7) . ?
C18A C20A 1.357(6) . ?
Rh1B S1B 2.3586(9) . ?
Rh1B O1B 2.070(2) . ?
Rh1B N2B 2.103(3) . ?
Rh1B C6B 2.162(4) . ?
Rh1B C7B 2.138(4) . ?
Rh1B C8B 2.149(3) . ?
Rh1B C9B 2.146(3) . ?
Rh1B C10B 2.181(3) . ?
S1B C3B 1.745(4) . ?
O1B C2B 1.309(4) . ?
N1B C1B 1.356(5) . ?
N1B C5B 1.353(5) . ?
N1B C16B 1.480(5) . ?
N2B C18B 1.325(5) . ?
N2B C19B 1.381(5) . ?
N3B C18B 1.342(5) . ?
N3B C20B 1.373(6) . ?
N3B C21B 1.469(5) . ?
C1B C2B 1.409(5) . ?
C1B C17B 1.493(5) . ?
C2B C3B 1.417(5) . ?
C3B C4B 1.402(5) . ?
C4B C5B 1.369(5) . ?
C6B C7B 1.444(6) . ?
C6B C10B 1.421(6) . ?
C6B C11B 1.502(5) . ?
C7B C8B 1.433(5) . ?
C7B C12B 1.506(6) . ?
C8B C9B 1.421(5) . ?
C8B C13B 1.506(5) . ?
C9B C10B 1.449(5) . ?
C9B C14B 1.503(5) . ?
C10B C15B 1.508(6) . ?
C19B C20B 1.350(6) . ?
P1A F1A 1.604(3) . ?
P1A F2A 1.606(3) . ?
P1A F3A 1.602(3) . ?
P1A F4A 1.600(3) . ?
P1A F5A 1.604(3) . ?
P1A F6A 1.589(3) . ?
P1B F1B 1.587(4) . ?
P1B F2B 1.592(3) . ?
P1B F3B 1.586(3) . ?
P1B F4B 1.585(3) . ?
P1B F5B 1.586(3) . ?
P1B F6B 1.595(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Rh1A S1A 84.67(7) . . ?
O1A Rh1A N2A 85.19(11) . . ?
O1A Rh1A C6A 93.51(13) . . ?
O1A Rh1A C7A 99.03(15) . . ?
O1A Rh1A C8A 134.67(19) . . ?
O1A Rh1A C9A 157.57(14) . . ?
O1A Rh1A C10A 121.05(15) . . ?
N2A Rh1A S1A 88.36(8) . . ?
N2A Rh1A C6A 122.26(15) . . ?
N2A Rh1A C7A 160.69(15) . . ?
N2A Rh1A C8A 140.14(19) . . ?
N2A Rh1A C9A 104.46(16) . . ?
N2A Rh1A C10A 96.78(14) . . ?
C6A Rh1A S1A 149.14(13) . . ?
C6A Rh1A C10A 37.54(17) . . ?
C7A Rh1A S1A 110.73(13) . . ?
C7A Rh1A C6A 39.04(18) . . ?
C7A Rh1A C8A 39.0(2) . . ?
C7A Rh1A C9A 65.43(17) . . ?
C7A Rh1A C10A 64.83(16) . . ?
C8A Rh1A S1A 95.11(12) . . ?
C8A Rh1A C6A 64.67(17) . . ?
C8A Rh1A C10A 64.94(17) . . ?
C9A Rh1A S1A 115.35(14) . . ?
C9A Rh1A C6A 64.16(16) . . ?
C9A Rh1A C8A 39.1(2) . . ?
C9A Rh1A C10A 38.74(19) . . ?
C10A Rh1A S1A 154.04(13) . . ?
C3A S1A Rh1A 97.02(12) . . ?
C2A O1A Rh1A 117.1(2) . . ?
C1A N1A C16A 120.2(4) . . ?
C5A N1A C1A 121.4(3) . . ?
C5A N1A C16A 118.4(4) . . ?
C18A N2A Rh1A 126.7(3) . . ?
C19A N2A Rh1A 126.8(3) . . ?
C19A N2A C18A 106.5(3) . . ?
C19A N3A C20A 107.6(3) . . ?
C19A N3A C21A 125.6(4) . . ?
C20A N3A C21A 126.7(4) . . ?
N1A C1A C2A 119.4(4) . . ?
N1A C1A C17A 120.3(3) . . ?
C2A C1A C17A 120.2(3) . . ?
O1A C2A C1A 118.3(3) . . ?
O1A C2A C3A 122.2(3) . . ?
C1A C2A C3A 119.4(3) . . ?
C2A C3A S1A 118.9(3) . . ?
C4A C3A S1A 122.6(3) . . ?
C4A C3A C2A 118.5(3) . . ?
C5A C4A C3A 120.0(4) . . ?
N1A C5A C4A 121.3(4) . . ?
C7A C6A Rh1A 69.0(2) . . ?
C7A C6A C11A 124.0(5) . . ?
C10A C6A Rh1A 71.4(2) . . ?
C10A C6A C7A 109.0(4) . . ?
C10A C6A C11A 126.9(5) . . ?
C11A C6A Rh1A 122.4(3) . . ?
C6A C7A Rh1A 72.0(2) . . ?
C6A C7A C12A 124.9(6) . . ?
C8A C7A Rh1A 71.2(2) . . ?
C8A C7A C6A 107.5(4) . . ?
C8A C7A C12A 127.6(6) . . ?
C12A C7A Rh1A 124.0(3) . . ?
C7A C8A Rh1A 69.8(2) . . ?
C7A C8A C9A 107.4(4) . . ?
C7A C8A C13A 126.8(6) . . ?
C9A C8A Rh1A 70.1(2) . . ?
C9A C8A C13A 125.8(6) . . ?
C13A C8A Rh1A 125.0(3) . . ?
C8A C9A Rh1A 70.7(2) . . ?
C8A C9A C14A 125.8(6) . . ?
C10A C9A Rh1A 71.8(2) . . ?
C10A C9A C8A 108.0(4) . . ?
C10A C9A C14A 126.1(6) . . ?
C14A C9A Rh1A 126.4(3) . . ?
C6A C10A Rh1A 71.1(2) . . ?
C6A C10A C9A 108.1(4) . . ?
C6A C10A C15A 125.6(5) . . ?
C9A C10A Rh1A 69.4(2) . . ?
C9A C10A C15A 126.3(5) . . ?
C15A C10A Rh1A 124.4(3) . . ?
C20A C18A N2A 108.8(4) . . ?
N2A C19A N3A 110.5(3) . . ?
C18A C20A N3A 106.5(4) . . ?
O1B Rh1B S1B 83.93(7) . . ?
O1B Rh1B N2B 85.68(11) . . ?
O1B Rh1B C6B 93.00(12) . . ?
O1B Rh1B C7B 100.48(13) . . ?
O1B Rh1B C8B 136.81(13) . . ?
O1B Rh1B C9B 157.61(12) . . ?
O1B Rh1B C10B 120.04(12) . . ?
N2B Rh1B S1B 89.26(9) . . ?
N2B Rh1B C6B 122.64(14) . . ?
N2B Rh1B C7B 160.51(14) . . ?
N2B Rh1B C8B 137.48(13) . . ?
N2B Rh1B C9B 102.37(13) . . ?
N2B Rh1B C10B 95.65(13) . . ?
C6B Rh1B S1B 147.72(12) . . ?
C6B Rh1B C10B 38.19(15) . . ?
C7B Rh1B S1B 109.67(11) . . ?
C7B Rh1B C6B 39.23(15) . . ?
C7B Rh1B C8B 39.03(14) . . ?
C7B Rh1B C9B 65.54(14) . . ?
C7B Rh1B C10B 65.20(15) . . ?
C8B Rh1B S1B 95.87(10) . . ?
C8B Rh1B C6B 64.92(14) . . ?
C8B Rh1B C10B 64.81(14) . . ?
C9B Rh1B S1B 116.66(10) . . ?
C9B Rh1B C6B 64.99(14) . . ?
C9B Rh1B C8B 38.64(15) . . ?
C9B Rh1B C10B 39.12(14) . . ?
C10B Rh1B S1B 155.77(10) . . ?
C3B S1B Rh1B 97.20(12) . . ?
C2B O1B Rh1B 117.8(2) . . ?
C1B N1B C16B 119.9(3) . . ?
C5B N1B C1B 122.0(3) . . ?
C5B N1B C16B 118.1(3) . . ?
C18B N2B Rh1B 128.6(3) . . ?
C18B N2B C19B 105.9(3) . . ?
C19B N2B Rh1B 125.5(3) . . ?
C18B N3B C20B 107.2(3) . . ?
C18B N3B C21B 125.5(4) . . ?
C20B N3B C21B 127.2(4) . . ?
N1B C1B C2B 119.8(3) . . ?
N1B C1B C17B 120.4(3) . . ?
C2B C1B C17B 119.8(3) . . ?
O1B C2B C1B 118.8(3) . . ?
O1B C2B C3B 122.4(3) . . ?
C1B C2B C3B 118.8(3) . . ?
C2B C3B S1B 118.0(3) . . ?
C4B C3B S1B 123.4(3) . . ?
C4B C3B C2B 118.6(3) . . ?
C5B C4B C3B 120.4(4) . . ?
N1B C5B C4B 120.5(4) . . ?
C7B C6B Rh1B 69.5(2) . . ?
C7B C6B C11B 124.8(4) . . ?
C10B C6B Rh1B 71.6(2) . . ?
C10B C6B C7B 108.7(3) . . ?
C10B C6B C11B 126.5(4) . . ?
C11B C6B Rh1B 123.7(3) . . ?
C6B C7B Rh1B 71.3(2) . . ?
C6B C7B C12B 125.8(4) . . ?
C8B C7B Rh1B 70.9(2) . . ?
C8B C7B C6B 107.1(3) . . ?
C8B C7B C12B 126.9(4) . . ?
C12B C7B Rh1B 126.0(3) . . ?
C7B C8B Rh1B 70.1(2) . . ?
C7B C8B C13B 125.5(4) . . ?
C9B C8B Rh1B 70.5(2) . . ?
C9B C8B C7B 108.7(3) . . ?
C9B C8B C13B 125.8(3) . . ?
C13B C8B Rh1B 125.2(3) . . ?
C8B C9B Rh1B 70.82(19) . . ?
C8B C9B C10B 107.9(3) . . ?
C8B C9B C14B 127.4(4) . . ?
C10B C9B Rh1B 71.8(2) . . ?
C10B C9B C14B 124.4(4) . . ?
C14B C9B Rh1B 127.6(3) . . ?
C6B C10B Rh1B 70.2(2) . . ?
C6B C10B C9B 107.5(3) . . ?
C6B C10B C15B 126.7(4) . . ?
C9B C10B Rh1B 69.11(19) . . ?
C9B C10B C15B 125.8(4) . . ?
C15B C10B Rh1B 125.1(3) . . ?
N2B C18B N3B 111.0(4) . . ?
C20B C19B N2B 109.1(4) . . ?
C19B C20B N3B 106.8(4) . . ?
F1A P1A F2A 178.85(18) . . ?
F1A P1A F5A 89.30(15) . . ?
F3A P1A F1A 89.79(15) . . ?
F3A P1A F2A 90.58(15) . . ?
F3A P1A F5A 89.21(15) . . ?
F4A P1A F1A 89.96(15) . . ?
F4A P1A F2A 89.66(15) . . ?
F4A P1A F3A 178.67(18) . . ?
F4A P1A F5A 89.48(15) . . ?
F5A P1A F2A 89.61(16) . . ?
F6A P1A F1A 90.17(16) . . ?
F6A P1A F2A 90.92(17) . . ?
F6A P1A F3A 90.10(17) . . ?
F6A P1A F4A 91.21(17) . . ?
F6A P1A F5A 179.13(17) . . ?
F1B P1B F2B 178.6(2) . . ?
F1B P1B F6B 89.2(2) . . ?
F2B P1B F6B 89.6(2) . . ?
F3B P1B F1B 90.6(3) . . ?
F3B P1B F2B 90.2(2) . . ?
F3B P1B F6B 90.5(2) . . ?
F4B P1B F1B 90.3(2) . . ?
F4B P1B F2B 88.9(2) . . ?
F4B P1B F3B 179.0(2) . . ?
F4B P1B F5B 89.87(18) . . ?
F4B P1B F6B 89.20(17) . . ?
F5B P1B F1B 90.7(2) . . ?
F5B P1B F2B 90.4(2) . . ?
F5B P1B F3B 90.4(2) . . ?
F5B P1B F6B 179.1(2) . . ?

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
Rh1A S1A C3A C2A -0.6(3) . . . . ?
Rh1A S1A C3A C4A 179.8(3) . . . . ?
Rh1A O1A C2A C1A 179.9(2) . . . . ?
Rh1A O1A C2A C3A 0.8(4) . . . . ?
Rh1A N2A C18A C20A -178.7(3) . . . . ?
Rh1A N2A C19A N3A 178.7(2) . . . . ?
Rh1A C6A C7A C8A 62.8(3) . . . . ?
Rh1A C6A C7A C12A -119.3(4) . . . . ?
Rh1A C6A C10A C9A -59.8(3) . . . . ?
Rh1A C6A C10A C15A 119.3(4) . . . . ?
Rh1A C7A C8A C9A 60.3(3) . . . . ?
Rh1A C7A C8A C13A -119.2(4) . . . . ?
Rh1A C8A C9A C10A 62.5(3) . . . . ?
Rh1A C8A C9A C14A -121.5(4) . . . . ?
Rh1A C9A C10A C6A 60.9(3) . . . . ?
Rh1A C9A C10A C15A -118.3(4) . . . . ?
S1A C3A C4A C5A -179.7(3) . . . . ?
O1A C2A C3A S1A -0.1(5) . . . . ?
O1A C2A C3A C4A 179.6(3) . . . . ?
N1A C1A C2A O1A 179.6(3) . . . . ?
N1A C1A C2A C3A -1.4(5) . . . . ?
N2A C18A C20A N3A 0.0(4) . . . . ?
C1A N1A C5A C4A 0.2(6) . . . . ?
C1A C2A C3A S1A -179.1(3) . . . . ?
C1A C2A C3A C4A 0.6(5) . . . . ?
C2A C3A C4A C5A 0.7(6) . . . . ?
C3A C4A C5A N1A -1.1(6) . . . . ?
C5A N1A C1A C2A 1.0(5) . . . . ?
C5A N1A C1A C17A -177.2(4) . . . . ?
C6A C7A C8A Rh1A -63.3(3) . . . . ?
C6A C7A C8A C9A -2.9(4) . . . . ?
C6A C7A C8A C13A 177.5(4) . . . . ?
C7A C6A C10A Rh1A 59.0(3) . . . . ?
C7A C6A C10A C9A -0.9(4) . . . . ?
C7A C6A C10A C15A 178.3(4) . . . . ?
C7A C8A C9A Rh1A -60.1(3) . . . . ?
C7A C8A C9A C10A 2.4(4) . . . . ?
C7A C8A C9A C14A 178.4(4) . . . . ?
C8A C9A C10A Rh1A -61.8(3) . . . . ?
C8A C9A C10A C6A -1.0(4) . . . . ?
C8A C9A C10A C15A 179.9(4) . . . . ?
C10A C6A C7A Rh1A -60.4(3) . . . . ?
C10A C6A C7A C8A 2.4(4) . . . . ?
C10A C6A C7A C12A -179.7(4) . . . . ?
C11A C6A C7A Rh1A 115.7(4) . . . . ?
C11A C6A C7A C8A 178.5(4) . . . . ?
C11A C6A C7A C12A -3.6(7) . . . . ?
C11A C6A C10A Rh1A -117.1(4) . . . . ?
C11A C6A C10A C9A -176.9(4) . . . . ?
C11A C6A C10A C15A 2.3(7) . . . . ?
C12A C7A C8A Rh1A 118.9(5) . . . . ?
C12A C7A C8A C9A 179.2(4) . . . . ?
C12A C7A C8A C13A -0.4(7) . . . . ?
C13A C8A C9A Rh1A 119.5(4) . . . . ?
C13A C8A C9A C10A -178.0(4) . . . . ?
C13A C8A C9A C14A -2.0(7) . . . . ?
C14A C9A C10A Rh1A 122.2(4) . . . . ?
C14A C9A C10A C6A -176.9(4) . . . . ?
C14A C9A C10A C15A 3.9(7) . . . . ?
C16A N1A C1A C2A -176.7(3) . . . . ?
C16A N1A C1A C17A 5.1(5) . . . . ?
C16A N1A C5A C4A 178.0(4) . . . . ?
C17A C1A C2A O1A -2.2(5) . . . . ?
C17A C1A C2A C3A 176.8(3) . . . . ?
C18A N2A C19A N3A 0.1(4) . . . . ?
C19A N2A C18A C20A 0.0(4) . . . . ?
C19A N3A C20A C18A 0.0(4) . . . . ?
C20A N3A C19A N2A -0.1(4) . . . . ?
C21A N3A C19A N2A -177.9(3) . . . . ?
C21A N3A C20A C18A 177.8(4) . . . . ?
Rh1B S1B C3B C2B 4.8(3) . . . . ?
Rh1B S1B C3B C4B -175.1(3) . . . . ?
Rh1B O1B C2B C1B 171.4(3) . . . . ?
Rh1B O1B C2B C3B -7.5(5) . . . . ?
Rh1B N2B C18B N3B -178.4(2) . . . . ?
Rh1B N2B C19B C20B 178.7(3) . . . . ?
Rh1B C6B C7B C8B 62.2(2) . . . . ?
Rh1B C6B C7B C12B -121.3(4) . . . . ?
Rh1B C6B C10B C9B -59.3(2) . . . . ?
Rh1B C6B C10B C15B 119.5(4) . . . . ?
Rh1B C7B C8B C9B 60.2(2) . . . . ?
Rh1B C7B C8B C13B -119.7(4) . . . . ?
Rh1B C8B C9B C10B 62.6(2) . . . . ?
Rh1B C8B C9B C14B -123.2(4) . . . . ?
Rh1B C9B C10B C6B 60.0(2) . . . . ?
Rh1B C9B C10B C15B -118.9(4) . . . . ?
S1B C3B C4B C5B 178.7(3) . . . . ?
O1B C2B C3B S1B 0.9(5) . . . . ?
O1B C2B C3B C4B -179.2(3) . . . . ?
N1B C1B C2B O1B 179.2(3) . . . . ?
N1B C1B C2B C3B -1.8(5) . . . . ?
N2B C19B C20B N3B 0.0(5) . . . . ?
C1B N1B C5B C4B -0.4(6) . . . . ?
C1B C2B C3B S1B -178.1(3) . . . . ?
C1B C2B C3B C4B 1.8(5) . . . . ?
C2B C3B C4B C5B -1.2(6) . . . . ?
C3B C4B C5B N1B 0.5(6) . . . . ?
C5B N1B C1B C2B 1.1(6) . . . . ?
C5B N1B C1B C17B -178.0(4) . . . . ?
C6B C7B C8B Rh1B -62.5(2) . . . . ?
C6B C7B C8B C9B -2.3(4) . . . . ?
C6B C7B C8B C13B 177.8(3) . . . . ?
C7B C6B C10B Rh1B 59.9(3) . . . . ?
C7B C6B C10B C9B 0.6(4) . . . . ?
C7B C6B C10B C15B 179.4(4) . . . . ?
C7B C8B C9B Rh1B -59.9(2) . . . . ?
C7B C8B C9B C10B 2.6(4) . . . . ?
C7B C8B C9B C14B 176.9(3) . . . . ?
C8B C9B C10B Rh1B -62.0(2) . . . . ?
C8B C9B C10B C6B -2.0(4) . . . . ?
C8B C9B C10B C15B 179.2(4) . . . . ?
C10B C6B C7B Rh1B -61.2(3) . . . . ?
C10B C6B C7B C8B 1.0(4) . . . . ?
C10B C6B C7B C12B 177.4(4) . . . . ?
C11B C6B C7B Rh1B 117.5(4) . . . . ?
C11B C6B C7B C8B 179.8(4) . . . . ?
C11B C6B C7B C12B -3.8(6) . . . . ?
C11B C6B C10B Rh1B -118.8(4) . . . . ?
C11B C6B C10B C9B -178.1(4) . . . . ?
C11B C6B C10B C15B 0.7(6) . . . . ?
C12B C7B C8B Rh1B 121.1(4) . . . . ?
C12B C7B C8B C9B -178.6(4) . . . . ?
C12B C7B C8B C13B 1.5(6) . . . . ?
C13B C8B C9B Rh1B 120.0(4) . . . . ?
C13B C8B C9B C10B -177.5(3) . . . . ?
C13B C8B C9B C14B -3.2(6) . . . . ?
C14B C9B C10B Rh1B 123.6(4) . . . . ?
C14B C9B C10B C6B -176.5(3) . . . . ?
C14B C9B C10B C15B 4.7(6) . . . . ?
C16B N1B C1B C2B 178.9(4) . . . . ?
C16B N1B C1B C17B -0.2(5) . . . . ?
C16B N1B C5B C4B -178.3(4) . . . . ?
C17B C1B C2B O1B -1.6(5) . . . . ?
C17B C1B C2B C3B 177.3(3) . . . . ?
C18B N2B C19B C20B -0.3(4) . . . . ?
C18B N3B C20B C19B 0.3(5) . . . . ?
C19B N2B C18B N3B 0.5(4) . . . . ?
C20B N3B C18B N2B -0.5(4) . . . . ?
C21B N3B C18B N2B -177.4(4) . . . . ?
C21B N3B C20B C19B 177.2(4) . . . . ?

####################################################################### 
# 
# 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_soha103a_p21c
_database_code_depnum_ccdc_archive 'CCDC 2018353'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
'[(1,3,5-Triaza-7-phosphaadamantane-\kP)(1,2-Dimethyl-3-oxo-\kO-pyridine-4(1H)-thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)rhodium(III)]hexafluorophosphate'
_chemical_name_common            ?
_chemical_formula_moiety         
'0.5(C23 H35 N4 O P Rh S), 0.5(C23 H34 N4 O P Rh S), F6 P'
_chemical_formula_sum            'C23 H34.50 F6 N4 O P2 Rh S'
_chemical_formula_weight         693.95
_exptl_crystal_recrystallization_method ?
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   21.070(3)
_cell_length_b                   9.9943(14)
_cell_length_c                   31.846(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.318(5)
_cell_angle_gamma                90
_cell_volume                     6617.8(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.275
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1126 before and 0.0750 after correction. 
The Ratio of minimum to maximum transmission is 0.7733. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2828
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.167
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6544
_reflns_number_total             12176
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         12176
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.001
_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)+(0.0891P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P6-F4B2 ∼ P6-F1B1 ∼ P6-F5B2 ∼ P6-F5B1 ∼ P6-F3B2 ∼ P6-F2B1
∼ P6-F4B1 ∼ P6-F2B2
 ∼ P6-F6B1 ∼ P6-F3B1 ∼ P6-F1B2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F4B2) = Uanis(F1B1) = Uanis(F3B2) = Uanis(F6B2) = Uanis(F2B2) =
Uanis(F5B1) = Uanis(F1B2) = Uanis(F4B1) = Uanis(F6B1) = Uanis(F2B1) =
Uanis(F5B2) = Uanis(F3B1)
4. Others
 Fixed Sof: F1B2(0.5) F2B2(0.5) F3B2(0.5) F4B2(0.5) F5B2(0.5) F6B2(0.5)
 F1B1(0.5) F2B1(0.5) F3B1(0.5) F4B1(0.5) F5B1(0.5) F6B1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,
 H22B), C23A(H23A,H23B), C16B(H16D,H16E), C17B(H17D,H17E), C18B(H18C,H18D),
 C19B(H19C,H19D), C21B(H21C,H21D)
5.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C4B(H4B), C5B(H5B), C20B(H20C)
5.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C11B(H11D,H11E,H11F), C12B(H12D,
 H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F)

_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 0.096 0.713 0.384 9.9 9.2 ?
 2 0.096 0.787 0.884 9.9 9.2 ?
 3 0.264 0.200 0.387 8.1 0.0 ?
 4 0.264 0.300 0.888 8.1 0.0 ?
 5 0.500 -0.701 0.500 589.8 173.2 ?
 6 0.500 -0.209 0.000 589.8 173.2 ?
 7 0.736 0.700 0.113 8.1 0.0 ?
 8 0.736 0.800 0.613 8.1 0.0 ?
 9 0.904 0.213 0.116 9.9 9.1 ?
 10 0.904 0.287 0.616 9.9 9.2 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1A Rh 0.16220(3) 0.10068(6) 0.50094(2) 0.03525(18) Uani 1 1 d . . . . .
S1A S 0.05521(10) 0.0816(2) 0.46482(6) 0.0418(5) Uani 1 1 d . . . . .
P1A P 0.12324(10) 0.25157(19) 0.54425(6) 0.0345(5) Uani 1 1 d . . . . .
O1A O 0.1669(3) 0.2548(5) 0.45739(16) 0.0414(13) Uani 1 1 d . . . . .
N1A N 0.0760(4) 0.3652(7) 0.35851(19) 0.0451(18) Uani 1 1 d . . . . .
N2A N 0.1354(3) 0.4234(6) 0.6125(2) 0.0401(16) Uani 1 1 d . . . . .
N3A N 0.0286(3) 0.3184(6) 0.5910(2) 0.0392(16) Uani 1 1 d . . . . .
N4A N 0.0653(3) 0.4965(6) 0.5463(2) 0.0418(17) Uani 1 1 d . . . . .
C1A C 0.1252(4) 0.3540(9) 0.3924(2) 0.043(2) Uani 1 1 d . . . . .
C2A C 0.1186(4) 0.2653(7) 0.4249(2) 0.0349(18) Uani 1 1 d . . . . .
C3A C 0.0612(4) 0.1909(7) 0.4236(2) 0.0336(18) Uani 1 1 d . . . . .
C4A C 0.0135(4) 0.2074(8) 0.3890(2) 0.041(2) Uani 1 1 d . . . . .
H4A H -0.0257 0.1595 0.3876 0.049 Uiso 1 1 calc R . . . .
C5A C 0.0221(4) 0.2927(9) 0.3564(3) 0.050(2) Uani 1 1 d . . . . .
H5A H -0.0106 0.3002 0.3321 0.059 Uiso 1 1 calc R . . . .
C6A C 0.2606(4) 0.0369(8) 0.5001(3) 0.050(2) Uani 1 1 d . . . . .
C7A C 0.2494(4) 0.0282(9) 0.5420(3) 0.051(2) Uani 1 1 d . . . . .
C8A C 0.1974(5) -0.0633(8) 0.5426(3) 0.046(2) Uani 1 1 d . . . . .
C9A C 0.1793(4) -0.1164(7) 0.5003(2) 0.0390(19) Uani 1 1 d . . . . .
C10A C 0.2171(4) -0.0546(8) 0.4739(2) 0.042(2) Uani 1 1 d . . . . .
C11A C 0.3074(5) 0.1210(11) 0.4835(4) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.2851 0.1789 0.4610 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.3383 0.0643 0.4718 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.3302 0.1764 0.5065 0.118 Uiso 1 1 calc GR . . . .
C12A C 0.2878(5) 0.0937(11) 0.5818(3) 0.080(4) Uani 1 1 d . . . . .
H12A H 0.2997 0.1851 0.5750 0.120 Uiso 1 1 calc GR . . . .
H12B H 0.3269 0.0415 0.5914 0.120 Uiso 1 1 calc GR . . . .
H12C H 0.2614 0.0964 0.6045 0.120 Uiso 1 1 calc GR . . . .
C13A C 0.1704(5) -0.1110(10) 0.5813(3) 0.068(3) Uani 1 1 d . . . . .
H13A H 0.1732 -0.0388 0.6023 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.1951 -0.1883 0.5938 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.1253 -0.1369 0.5727 0.103 Uiso 1 1 calc GR . . . .
C14A C 0.1313(5) -0.2213(8) 0.4877(3) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.0953 -0.2099 0.5034 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.1511 -0.3092 0.4942 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.1156 -0.2150 0.4571 0.091 Uiso 1 1 calc GR . . . .
C15A C 0.2158(5) -0.0833(10) 0.4275(3) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.1715 -0.1013 0.4139 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.2427 -0.1617 0.4244 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.2325 -0.0058 0.4139 0.100 Uiso 1 1 calc GR . . . .
C16A C 0.0841(5) 0.4485(10) 0.3213(3) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.1029 0.5350 0.3311 0.100 Uiso 1 1 calc GR . . . .
H16B H 0.0421 0.4630 0.3036 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.1127 0.4028 0.3046 0.100 Uiso 1 1 calc GR . . . .
C17A C 0.1838(5) 0.4391(10) 0.3935(3) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.2038 0.4198 0.3684 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.2144 0.4195 0.4193 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.1715 0.5337 0.3933 0.102 Uiso 1 1 calc GR . . . .
C18A C 0.1727(4) 0.3240(8) 0.5918(2) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.1878 0.2517 0.6123 0.050 Uiso 1 1 calc R . . . .
H18B H 0.2109 0.3680 0.5836 0.050 Uiso 1 1 calc R . . . .
C19A C 0.0535(4) 0.2053(7) 0.5680(2) 0.0382(19) Uani 1 1 d . . . . .
H19A H 0.0189 0.1736 0.5453 0.046 Uiso 1 1 calc R . . . .
H19B H 0.0652 0.1305 0.5881 0.046 Uiso 1 1 calc R . . . .
C20A C 0.1136(4) 0.5331(8) 0.5833(2) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.1514 0.5714 0.5728 0.051 Uiso 1 1 calc R . . . .
H20B H 0.0953 0.6042 0.5994 0.051 Uiso 1 1 calc R . . . .
C21A C 0.0932(4) 0.4070(7) 0.5181(2) 0.0398(19) Uani 1 1 d . . . . .
H21A H 0.1290 0.4535 0.5076 0.048 Uiso 1 1 calc R . . . .
H21B H 0.0602 0.3854 0.4932 0.048 Uiso 1 1 calc R . . . .
C22A C 0.0785(4) 0.3650(9) 0.6263(3) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.0591 0.4326 0.6431 0.059 Uiso 1 1 calc R . . . .
H22B H 0.0921 0.2883 0.6453 0.059 Uiso 1 1 calc R . . . .
C23A C 0.0115(4) 0.4334(8) 0.5625(3) 0.043(2) Uani 1 1 d . . . . .
H23A H -0.0203 0.4033 0.5379 0.052 Uiso 1 1 calc R . . . .
H23B H -0.0098 0.5017 0.5779 0.052 Uiso 1 1 calc R . . . .
Rh1B Rh 0.31218(3) 0.93354(7) 0.26803(2) 0.0448(2) Uani 1 1 d . . . . .
S1B S 0.33644(13) 0.9985(3) 0.34025(8) 0.0694(8) Uani 1 1 d . . . . .
P1B P 0.20618(11) 0.9619(2) 0.27157(7) 0.0388(5) Uani 1 1 d . . . . .
O1B O 0.3060(3) 0.7450(6) 0.29373(18) 0.0562(16) Uani 1 1 d . . . . .
N1B N 0.3594(6) 0.5799(14) 0.3922(4) 0.107(4) Uani 1 1 d . . . . .
N2B N 0.1042(3) 0.8777(7) 0.3083(2) 0.0465(18) Uani 1 1 d . . . . .
N3B N 0.0794(3) 0.9620(6) 0.2348(2) 0.0402(16) Uani 1 1 d . . . . .
N4B N 0.1095(3) 1.1177(7) 0.2940(2) 0.0492(18) Uani 1 1 d . . . . .
C1AA C 0.3172(6) 0.4820(12) 0.3229(4) 0.096(4) Uani 1 1 d . . . . .
H1AA H 0.2725 0.4915 0.3089 0.145 Uiso 1 1 calc GR . . . .
H1AB H 0.3216 0.4003 0.3402 0.145 Uiso 1 1 calc GR . . . .
H1AC H 0.3454 0.4767 0.3014 0.145 Uiso 1 1 calc GR . . . .
C2AA C 0.3700(7) 0.4431(16) 0.4114(5) 0.153(8) Uani 1 1 d . . . . .
H2AA H 0.3284 0.4008 0.4126 0.229 Uiso 1 1 calc GR . . . .
H2AB H 0.3945 0.4506 0.4402 0.229 Uiso 1 1 calc GR . . . .
H2AC H 0.3942 0.3884 0.3939 0.229 Uiso 1 1 calc GR . . . .
C1B C 0.3355(5) 0.5996(13) 0.3508(3) 0.075(3) Uani 1 1 d . . . . .
C2B C 0.3293(5) 0.7293(11) 0.3349(3) 0.063(3) Uani 1 1 d . . . . .
C3B C 0.3475(5) 0.8394(12) 0.3610(3) 0.068(3) Uani 1 1 d . . . . .
C4B C 0.3730(6) 0.8157(17) 0.4042(3) 0.097(4) Uani 1 1 d . . . . .
H4B H 0.3863 0.8878 0.4230 0.116 Uiso 1 1 calc R . . . .
C5B C 0.3780(7) 0.687(2) 0.4182(4) 0.112(6) Uani 1 1 d . . . . .
H5B H 0.3951 0.6700 0.4472 0.135 Uiso 1 1 calc R . . . .
C6B C 0.3742(5) 0.8577(10) 0.2235(3) 0.061(3) Uani 1 1 d . . . . .
C7B C 0.3186(4) 0.9203(10) 0.2000(3) 0.055(2) Uani 1 1 d . . . . .
C8B C 0.3206(4) 1.0561(10) 0.2125(3) 0.054(2) Uani 1 1 d . . . . .
C9B C 0.3757(5) 1.0750(11) 0.2442(3) 0.066(3) Uani 1 1 d . . . . .
C10B C 0.4095(4) 0.9514(11) 0.2516(3) 0.060(3) Uani 1 1 d . . . . .
C11B C 0.3893(6) 0.7108(11) 0.2212(4) 0.096(4) Uani 1 1 d . . . . .
H11D H 0.4232 0.6868 0.2449 0.145 Uiso 1 1 calc GR . . . .
H11E H 0.4041 0.6917 0.1942 0.145 Uiso 1 1 calc GR . . . .
H11F H 0.3506 0.6584 0.2230 0.145 Uiso 1 1 calc GR . . . .
C12B C 0.2718(5) 0.8550(12) 0.1649(3) 0.081(4) Uani 1 1 d . . . . .
H12D H 0.2592 0.7671 0.1745 0.121 Uiso 1 1 calc GR . . . .
H12E H 0.2923 0.8441 0.1396 0.121 Uiso 1 1 calc GR . . . .
H12F H 0.2335 0.9115 0.1580 0.121 Uiso 1 1 calc GR . . . .
C13B C 0.2755(5) 1.1637(11) 0.1926(3) 0.079(3) Uani 1 1 d . . . . .
H13D H 0.2352 1.1228 0.1788 0.119 Uiso 1 1 calc GR . . . .
H13E H 0.2954 1.2125 0.1714 0.119 Uiso 1 1 calc GR . . . .
H13F H 0.2665 1.2259 0.2147 0.119 Uiso 1 1 calc GR . . . .
C14B C 0.3970(6) 1.2061(12) 0.2654(4) 0.105(5) Uani 1 1 d . . . . .
H14D H 0.3597 1.2650 0.2648 0.157 Uiso 1 1 calc GR . . . .
H14E H 0.4285 1.2488 0.2502 0.157 Uiso 1 1 calc GR . . . .
H14F H 0.4167 1.1895 0.2950 0.157 Uiso 1 1 calc GR . . . .
C15B C 0.4701(5) 0.9283(15) 0.2816(4) 0.104(5) Uani 1 1 d . . . . .
H15D H 0.4695 0.9800 0.3077 0.155 Uiso 1 1 calc GR . . . .
H15E H 0.5068 0.9567 0.2683 0.155 Uiso 1 1 calc GR . . . .
H15F H 0.4743 0.8329 0.2886 0.155 Uiso 1 1 calc GR . . . .
C16B C 0.1719(4) 0.8469(8) 0.3070(3) 0.048(2) Uani 1 1 d . . . . .
H16D H 0.1754 0.7539 0.2969 0.057 Uiso 1 1 calc R . . . .
H16E H 0.1969 0.8534 0.3360 0.057 Uiso 1 1 calc R . . . .
C17B C 0.1440(4) 0.9452(9) 0.2240(2) 0.043(2) Uani 1 1 d . . . . .
H17D H 0.1512 1.0134 0.2027 0.052 Uiso 1 1 calc R . . . .
H17E H 0.1473 0.8558 0.2111 0.052 Uiso 1 1 calc R . . . .
C18B C 0.1786(5) 1.1202(9) 0.2913(3) 0.056(2) Uani 1 1 d . . . . .
H18C H 0.2034 1.1388 0.3199 0.067 Uiso 1 1 calc R . . . .
H18D H 0.1872 1.1936 0.2721 0.067 Uiso 1 1 calc R . . . .
C19B C 0.0650(4) 0.8627(8) 0.2651(3) 0.049(2) Uani 1 1 d . . . . .
H19C H 0.0726 0.7725 0.2541 0.059 Uiso 1 1 calc R . . . .
H19D H 0.0189 0.8691 0.2677 0.059 Uiso 1 1 calc R . . . .
C20B C 0.0946(4) 1.0136(9) 0.3229(3) 0.050(2) Uani 1 1 d . . . . .
H20C H 0.0799 1.0324 0.3489 0.061 Uiso 1 1 calc R . . . .
C21B C 0.0714(4) 1.0946(8) 0.2517(3) 0.050(2) Uani 1 1 d . . . . .
H21C H 0.0254 1.1083 0.2535 0.060 Uiso 1 1 calc R . . . .
H21D H 0.0837 1.1618 0.2317 0.060 Uiso 1 1 calc R . . . .
P6 P 0.14246(14) 0.5030(2) 0.20324(7) 0.0543(7) Uani 1 1 d D . . . .
F1B2 F 0.1125(9) 0.5641(14) 0.2417(4) 0.1061(16) Uani 0.5 1 d D . P A 2
F2B2 F 0.1675(8) 0.4213(14) 0.1672(4) 0.1061(16) Uani 0.5 1 d D . P A 2
F3B2 F 0.0864(7) 0.4005(13) 0.2049(5) 0.1061(16) Uani 0.5 1 d D . P A 2
F4B2 F 0.2068(6) 0.5837(13) 0.2130(5) 0.1061(16) Uani 0.5 1 d D . P A 2
F5B2 F 0.1809(8) 0.4015(14) 0.2375(4) 0.1061(16) Uani 0.5 1 d D . P A 2
F6B2 F 0.1159(8) 0.6232(18) 0.1745(6) 0.1061(16) Uani 0.5 1 d . . P A 2
P2A P 0.31772(14) 0.5776(3) 0.53369(9) 0.0677(8) Uani 1 1 d . . . . .
F1A F 0.2862(6) 0.5086(13) 0.4929(3) 0.208(5) Uani 1 1 d . . . . .
F2A F 0.3516(5) 0.6477(10) 0.5753(2) 0.155(4) Uani 1 1 d . . . . .
F3A F 0.2515(4) 0.6188(10) 0.5449(3) 0.143(4) Uani 1 1 d . . . . .
F4A F 0.3866(4) 0.5422(9) 0.5247(3) 0.141(3) Uani 1 1 d . . . . .
F5A F 0.3164(4) 0.4501(8) 0.5613(3) 0.145(4) Uani 1 1 d . . . . .
F6A F 0.3215(4) 0.7091(8) 0.5082(3) 0.142(3) Uani 1 1 d . . . . .
F1B1 F 0.1779(8) 0.5733(13) 0.2444(4) 0.1061(16) Uani 0.5 1 d D . P A 1
F2B1 F 0.0938(7) 0.4574(14) 0.1612(4) 0.1061(16) Uani 0.5 1 d D . P A 1
F3B1 F 0.0771(6) 0.5478(15) 0.2193(5) 0.1061(16) Uani 0.5 1 d D . P A 1
F4B1 F 0.2026(7) 0.4697(15) 0.1812(5) 0.1061(16) Uani 0.5 1 d D . P A 1
F5B1 F 0.1402(9) 0.3597(12) 0.2238(5) 0.1061(16) Uani 0.5 1 d D . P A 1
F6B1 F 0.1432(8) 0.6450(14) 0.1802(6) 0.1061(16) Uani 0.5 1 d D . P A 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
Rh1A S1A 2.367(2) . ?
Rh1A P1A 2.284(2) . ?
Rh1A O1A 2.086(5) . ?
Rh1A C6A 2.174(9) . ?
Rh1A C7A 2.199(8) . ?
Rh1A C8A 2.163(8) . ?
Rh1A C9A 2.200(7) . ?
Rh1A C10A 2.192(8) . ?
S1A C3A 1.729(7) . ?
P1A C18A 1.842(8) . ?
P1A C19A 1.818(8) . ?
P1A C21A 1.826(7) . ?
O1A C2A 1.334(9) . ?
N1A C1A 1.375(10) . ?
N1A C5A 1.341(11) . ?
N1A C16A 1.480(10) . ?
N2A C18A 1.485(9) . ?
N2A C20A 1.464(9) . ?
N2A C22A 1.463(10) . ?
N3A C19A 1.487(9) . ?
N3A C22A 1.484(10) . ?
N3A C23A 1.473(9) . ?
N4A C20A 1.472(10) . ?
N4A C21A 1.457(9) . ?
N4A C23A 1.462(10) . ?
C1A C2A 1.385(10) . ?
C1A C17A 1.494(12) . ?
C2A C3A 1.414(11) . ?
C3A C4A 1.375(10) . ?
C4A C5A 1.377(11) . ?
C6A C7A 1.396(12) . ?
C6A C10A 1.458(12) . ?
C6A C11A 1.457(13) . ?
C7A C8A 1.430(12) . ?
C7A C12A 1.536(12) . ?
C8A C9A 1.441(10) . ?
C8A C13A 1.515(12) . ?
C9A C10A 1.391(11) . ?
C9A C14A 1.466(12) . ?
C10A C15A 1.504(11) . ?
Rh1B S1B 2.365(2) . ?
Rh1B P1B 2.272(2) . ?
Rh1B O1B 2.067(6) . ?
Rh1B C6B 2.212(9) . ?
Rh1B C7B 2.197(9) . ?
Rh1B C8B 2.182(9) . ?
Rh1B C9B 2.166(10) . ?
Rh1B C10B 2.203(9) . ?
S1B C3B 1.724(12) . ?
P1B C16B 1.837(8) . ?
P1B C17B 1.844(8) . ?
P1B C18B 1.831(9) . ?
O1B C2B 1.332(10) . ?
N1B C2AA 1.500(15) . ?
N1B C1B 1.348(14) . ?
N1B C5B 1.368(19) . ?
N2B C16B 1.466(11) . ?
N2B C19B 1.493(10) . ?
N2B C20B 1.460(10) . ?
N3B C17B 1.466(10) . ?
N3B C19B 1.451(10) . ?
N3B C21B 1.451(10) . ?
N4B C18B 1.474(11) . ?
N4B C20B 1.457(11) . ?
N4B C21B 1.469(10) . ?
C1AA C1B 1.485(16) . ?
C1B C2B 1.390(14) . ?
C2B C3B 1.396(14) . ?
C3B C4B 1.413(13) . ?
C4B C5B 1.364(19) . ?
C6B C7B 1.430(13) . ?
C6B C10B 1.419(13) . ?
C6B C11B 1.507(14) . ?
C7B C8B 1.413(13) . ?
C7B C12B 1.513(13) . ?
C8B C9B 1.421(13) . ?
C8B C13B 1.505(13) . ?
C9B C10B 1.426(14) . ?
C9B C14B 1.509(14) . ?
C10B C15B 1.484(13) . ?
P6 F1B2 1.588(11) . ?
P6 F2B2 1.567(11) . ?
P6 F3B2 1.571(11) . ?
P6 F4B2 1.565(11) . ?
P6 F5B2 1.608(11) . ?
P6 F6B2 1.558(17) . ?
P6 F1B1 1.566(11) . ?
P6 F2B1 1.613(11) . ?
P6 F3B1 1.610(11) . ?
P6 F4B1 1.580(11) . ?
P6 F5B1 1.578(11) . ?
P6 F6B1 1.599(12) . ?
P2A F1A 1.525(8) . ?
P2A F2A 1.566(8) . ?
P2A F3A 1.551(7) . ?
P2A F4A 1.565(7) . ?
P2A F5A 1.550(7) . ?
P2A F6A 1.553(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A Rh1A S1A 86.53(8) . . ?
O1A Rh1A S1A 83.13(15) . . ?
O1A Rh1A P1A 88.52(15) . . ?
O1A Rh1A C6A 93.4(3) . . ?
O1A Rh1A C7A 120.9(3) . . ?
O1A Rh1A C8A 156.8(3) . . ?
O1A Rh1A C9A 134.2(2) . . ?
O1A Rh1A C10A 100.2(3) . . ?
C6A Rh1A S1A 143.7(3) . . ?
C6A Rh1A P1A 129.6(3) . . ?
C6A Rh1A C7A 37.2(3) . . ?
C6A Rh1A C9A 63.4(3) . . ?
C6A Rh1A C10A 39.0(3) . . ?
C7A Rh1A S1A 154.3(3) . . ?
C7A Rh1A P1A 101.9(2) . . ?
C7A Rh1A C9A 63.8(3) . . ?
C8A Rh1A S1A 116.3(3) . . ?
C8A Rh1A P1A 104.5(2) . . ?
C8A Rh1A C6A 63.4(3) . . ?
C8A Rh1A C7A 38.3(3) . . ?
C8A Rh1A C9A 38.6(3) . . ?
C8A Rh1A C10A 63.5(3) . . ?
C9A Rh1A S1A 93.5(2) . . ?
C9A Rh1A P1A 137.1(2) . . ?
C10A Rh1A S1A 105.9(2) . . ?
C10A Rh1A P1A 165.5(2) . . ?
C10A Rh1A C7A 63.7(3) . . ?
C10A Rh1A C9A 36.9(3) . . ?
C3A S1A Rh1A 97.9(3) . . ?
C18A P1A Rh1A 123.1(3) . . ?
C19A P1A Rh1A 118.5(3) . . ?
C19A P1A C18A 98.4(4) . . ?
C19A P1A C21A 99.3(4) . . ?
C21A P1A Rh1A 114.7(2) . . ?
C21A P1A C18A 98.5(4) . . ?
C2A O1A Rh1A 117.5(5) . . ?
C1A N1A C16A 120.3(8) . . ?
C5A N1A C1A 121.4(7) . . ?
C5A N1A C16A 118.0(7) . . ?
C20A N2A C18A 110.7(6) . . ?
C22A N2A C18A 112.6(6) . . ?
C22A N2A C20A 107.5(6) . . ?
C22A N3A C19A 110.5(6) . . ?
C23A N3A C19A 111.1(6) . . ?
C23A N3A C22A 107.2(6) . . ?
C21A N4A C20A 110.5(6) . . ?
C21A N4A C23A 111.4(6) . . ?
C23A N4A C20A 107.5(6) . . ?
N1A C1A C2A 118.9(8) . . ?
N1A C1A C17A 119.0(7) . . ?
C2A C1A C17A 122.0(8) . . ?
O1A C2A C1A 118.2(7) . . ?
O1A C2A C3A 121.5(7) . . ?
C1A C2A C3A 120.3(7) . . ?
C2A C3A S1A 118.5(6) . . ?
C4A C3A S1A 123.4(6) . . ?
C4A C3A C2A 118.0(7) . . ?
C3A C4A C5A 120.7(8) . . ?
N1A C5A C4A 120.6(8) . . ?
C7A C6A Rh1A 72.3(5) . . ?
C7A C6A C10A 108.6(8) . . ?
C7A C6A C11A 127.7(9) . . ?
C10A C6A Rh1A 71.2(5) . . ?
C11A C6A Rh1A 122.5(6) . . ?
C11A C6A C10A 123.7(9) . . ?
C6A C7A Rh1A 70.4(5) . . ?
C6A C7A C8A 107.5(8) . . ?
C6A C7A C12A 128.0(10) . . ?
C8A C7A Rh1A 69.5(5) . . ?
C8A C7A C12A 124.3(9) . . ?
C12A C7A Rh1A 129.0(6) . . ?
C7A C8A Rh1A 72.2(5) . . ?
C7A C8A C9A 108.1(7) . . ?
C7A C8A C13A 127.0(8) . . ?
C9A C8A Rh1A 72.1(4) . . ?
C9A C8A C13A 124.5(8) . . ?
C13A C8A Rh1A 126.9(6) . . ?
C8A C9A Rh1A 69.3(4) . . ?
C8A C9A C14A 125.8(8) . . ?
C10A C9A Rh1A 71.3(4) . . ?
C10A C9A C8A 108.0(7) . . ?
C10A C9A C14A 126.1(7) . . ?
C14A C9A Rh1A 127.0(6) . . ?
C6A C10A Rh1A 69.8(5) . . ?
C6A C10A C15A 126.2(8) . . ?
C9A C10A Rh1A 71.8(5) . . ?
C9A C10A C6A 107.7(7) . . ?
C9A C10A C15A 126.0(8) . . ?
C15A C10A Rh1A 126.5(6) . . ?
N2A C18A P1A 111.0(5) . . ?
N3A C19A P1A 112.6(5) . . ?
N2A C20A N4A 115.3(6) . . ?
N4A C21A P1A 112.8(5) . . ?
N2A C22A N3A 114.3(6) . . ?
N4A C23A N3A 115.2(7) . . ?
P1B Rh1B S1B 88.67(9) . . ?
O1B Rh1B S1B 83.27(18) . . ?
O1B Rh1B P1B 88.20(18) . . ?
O1B Rh1B C6B 91.3(3) . . ?
O1B Rh1B C7B 110.7(3) . . ?
O1B Rh1B C8B 148.4(3) . . ?
O1B Rh1B C9B 144.7(3) . . ?
O1B Rh1B C10B 106.8(3) . . ?
C6B Rh1B S1B 131.3(3) . . ?
C6B Rh1B P1B 139.7(3) . . ?
C7B Rh1B S1B 159.7(3) . . ?
C7B Rh1B P1B 105.9(2) . . ?
C7B Rh1B C6B 37.8(3) . . ?
C7B Rh1B C10B 64.1(3) . . ?
C8B Rh1B S1B 126.9(3) . . ?
C8B Rh1B P1B 100.4(2) . . ?
C8B Rh1B C6B 62.6(4) . . ?
C8B Rh1B C7B 37.7(3) . . ?
C8B Rh1B C10B 64.0(3) . . ?
C9B Rh1B S1B 96.5(3) . . ?
C9B Rh1B P1B 127.1(3) . . ?
C9B Rh1B C6B 62.4(4) . . ?
C9B Rh1B C7B 63.5(4) . . ?
C9B Rh1B C8B 38.1(4) . . ?
C9B Rh1B C10B 38.1(4) . . ?
C10B Rh1B S1B 98.4(3) . . ?
C10B Rh1B P1B 164.0(3) . . ?
C10B Rh1B C6B 37.5(4) . . ?
C3B S1B Rh1B 96.6(4) . . ?
C16B P1B Rh1B 116.1(3) . . ?
C16B P1B C17B 98.6(4) . . ?
C17B P1B Rh1B 121.4(3) . . ?
C18B P1B Rh1B 119.6(3) . . ?
C18B P1B C16B 98.7(4) . . ?
C18B P1B C17B 97.9(4) . . ?
C2B O1B Rh1B 117.4(6) . . ?
C1B N1B C2AA 122.7(14) . . ?
C1B N1B C5B 120.2(12) . . ?
C5B N1B C2AA 117.0(13) . . ?
C16B N2B C19B 110.3(6) . . ?
C20B N2B C16B 113.0(7) . . ?
C20B N2B C19B 107.5(6) . . ?
C19B N3B C17B 112.3(6) . . ?
C21B N3B C17B 111.1(7) . . ?
C21B N3B C19B 109.0(6) . . ?
C20B N4B C18B 111.4(7) . . ?
C20B N4B C21B 108.9(7) . . ?
C21B N4B C18B 110.4(7) . . ?
N1B C1B C1AA 119.2(11) . . ?
N1B C1B C2B 119.4(13) . . ?
C2B C1B C1AA 121.3(10) . . ?
O1B C2B C1B 117.8(10) . . ?
O1B C2B C3B 121.1(9) . . ?
C1B C2B C3B 121.1(10) . . ?
C2B C3B S1B 119.4(7) . . ?
C2B C3B C4B 118.2(11) . . ?
C4B C3B S1B 122.3(11) . . ?
C5B C4B C3B 118.3(14) . . ?
C4B C5B N1B 122.7(13) . . ?
C7B C6B Rh1B 70.5(5) . . ?
C7B C6B C11B 124.2(10) . . ?
C10B C6B Rh1B 70.9(5) . . ?
C10B C6B C7B 110.1(9) . . ?
C10B C6B C11B 125.5(10) . . ?
C11B C6B Rh1B 121.1(7) . . ?
C6B C7B Rh1B 71.6(5) . . ?
C6B C7B C12B 125.4(10) . . ?
C8B C7B Rh1B 70.6(5) . . ?
C8B C7B C6B 106.7(9) . . ?
C8B C7B C12B 127.5(10) . . ?
C12B C7B Rh1B 128.1(6) . . ?
C7B C8B Rh1B 71.7(5) . . ?
C7B C8B C9B 108.1(9) . . ?
C7B C8B C13B 125.4(10) . . ?
C9B C8B Rh1B 70.3(5) . . ?
C9B C8B C13B 126.3(10) . . ?
C13B C8B Rh1B 127.8(6) . . ?
C8B C9B Rh1B 71.5(5) . . ?
C8B C9B C10B 109.4(9) . . ?
C8B C9B C14B 125.6(11) . . ?
C10B C9B Rh1B 72.4(6) . . ?
C10B C9B C14B 124.9(10) . . ?
C14B C9B Rh1B 124.4(8) . . ?
C6B C10B Rh1B 71.6(5) . . ?
C6B C10B C9B 105.7(9) . . ?
C6B C10B C15B 127.7(11) . . ?
C9B C10B Rh1B 69.6(5) . . ?
C9B C10B C15B 126.7(11) . . ?
C15B C10B Rh1B 124.9(7) . . ?
N2B C16B P1B 111.6(5) . . ?
N3B C17B P1B 111.1(5) . . ?
N4B C18B P1B 112.1(6) . . ?
N3B C19B N2B 113.7(6) . . ?
N4B C20B N2B 114.1(6) . . ?
N3B C21B N4B 114.0(7) . . ?
F1B2 P6 F5B2 86.5(8) . . ?
F2B2 P6 F1B2 171.0(8) . . ?
F2B2 P6 F3B2 91.7(8) . . ?
F2B2 P6 F5B2 88.6(8) . . ?
F3B2 P6 F1B2 80.2(8) . . ?
F3B2 P6 F5B2 82.2(8) . . ?
F4B2 P6 F1B2 95.1(8) . . ?
F4B2 P6 F2B2 91.7(8) . . ?
F4B2 P6 F3B2 164.0(8) . . ?
F4B2 P6 F5B2 82.3(8) . . ?
F6B2 P6 F1B2 90.4(9) . . ?
F6B2 P6 F2B2 95.9(9) . . ?
F6B2 P6 F3B2 108.9(9) . . ?
F6B2 P6 F4B2 86.3(8) . . ?
F6B2 P6 F5B2 167.9(9) . . ?
F1B1 P6 F2B1 166.8(8) . . ?
F1B1 P6 F3B1 85.7(8) . . ?
F1B1 P6 F4B1 99.1(9) . . ?
F1B1 P6 F5B1 95.8(8) . . ?
F1B1 P6 F6B1 87.0(8) . . ?
F3B1 P6 F2B1 83.2(8) . . ?
F4B1 P6 F2B1 91.1(8) . . ?
F4B1 P6 F3B1 171.7(8) . . ?
F4B1 P6 F6B1 85.2(9) . . ?
F5B1 P6 F2B1 91.7(8) . . ?
F5B1 P6 F3B1 92.0(8) . . ?
F5B1 P6 F4B1 94.2(8) . . ?
F5B1 P6 F6B1 177.2(9) . . ?
F6B1 P6 F2B1 85.6(8) . . ?
F6B1 P6 F3B1 88.4(9) . . ?
F1A P2A F2A 178.8(6) . . ?
F1A P2A F3A 91.9(6) . . ?
F1A P2A F4A 91.7(6) . . ?
F1A P2A F5A 93.8(7) . . ?
F1A P2A F6A 89.4(6) . . ?
F3A P2A F2A 89.4(5) . . ?
F3A P2A F4A 176.3(6) . . ?
F3A P2A F6A 91.1(5) . . ?
F4A P2A F2A 87.0(5) . . ?
F5A P2A F2A 86.3(5) . . ?
F5A P2A F3A 89.3(5) . . ?
F5A P2A F4A 91.2(5) . . ?
F5A P2A F6A 176.8(6) . . ?
F6A P2A F2A 90.5(5) . . ?
F6A P2A F4A 88.2(5) . . ?



####################################################################### 
# 
# 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_soha105a_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018355'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1,3,5-Triaza-7-phosphaadamantane-\kP)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-
4(1H)-thionato-\kS)(η6-p-cymene)ruthenium(II)] hexafluorophosphate 
;
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H38 N4 O P Ru S, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C31 H42 Cl4 F6 N4 O P2 Ru S'
_chemical_formula_weight         940.58
_chemical_melting_point          ?
_exptl_crystal_description       block

_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      120.0
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3099(3)
_cell_length_b                   12.4123(4)
_cell_length_c                   14.4636(4)
_cell_angle_alpha                65.2024(11)
_cell_angle_beta                 70.4638(11)
_cell_angle_gamma                77.0040(11)
_cell_volume                     1881.42(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.037
_cell_measurement_theta_min      2.403
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.5221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0881 before and 0.0487 after correction. 
The Ratio of minimum to maximum transmission is 0.9254. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.153
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6381
_reflns_number_total             6887
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+3.7448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C51 ∼ Cl3-C51
 with sigma of 0.02
 Cl2-C50 ∼ Cl1-C50
 with sigma of 0.02
3. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C50)=Sof(H50A)=Sof(H50B)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C52(H52A,H52B), C51(H51A,H51B),
 C50(H50A,H50B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C0AA(H0AA)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.85670(2) 0.34987(2) 0.50304(2) 0.01261(7) Uani 1 1 d . . . . .
S1 S 0.71469(5) 0.51606(5) 0.49245(5) 0.01648(13) Uani 1 1 d . . . . .
P1 P 0.70344(5) 0.23932(5) 0.57112(5) 0.01358(13) Uani 1 1 d . . . . .
O1 O 0.83127(14) 0.34600(15) 0.65464(13) 0.0155(3) Uani 1 1 d . . . . .
N1 N 0.66721(17) 0.51522(19) 0.81475(17) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.51835(18) 0.1426(2) 0.73760(17) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.62827(19) 0.01998(19) 0.63224(18) 0.0205(5) Uani 1 1 d . . . . .
N4 N 0.50036(18) 0.19790(19) 0.55774(17) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.7438(2) 0.4300(2) 0.7839(2) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.7564(2) 0.4271(2) 0.68502(19) 0.0140(5) Uani 1 1 d . . . . .
C3 C 0.6910(2) 0.5147(2) 0.6180(2) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.6128(2) 0.5983(2) 0.6546(2) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.567002 0.656480 0.611400 0.023 Uiso 1 1 calc R . . . .
C5 C 0.6021(2) 0.5966(2) 0.7519(2) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.548091 0.653320 0.776258 0.024 Uiso 1 1 calc R . . . .
C6 C 0.9325(2) 0.4138(2) 0.3313(2) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.9288(2) 0.2892(2) 0.3712(2) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.891022 0.256581 0.342682 0.025 Uiso 1 1 calc R . . . .
C8 C 0.9807(2) 0.2119(2) 0.4532(2) 0.0204(5) Uani 1 1 d . . . . .
H8 H 0.978936 0.128137 0.477626 0.024 Uiso 1 1 calc R . . . .
C9 C 1.0350(2) 0.2576(2) 0.4991(2) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.9977(2) 0.4586(2) 0.3710(2) 0.0192(5) Uani 1 1 d . . . . .
H11 H 1.007419 0.541301 0.341268 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8753(3) 0.4966(3) 0.2465(2) 0.0327(7) Uani 1 1 d . . . . .
H12A H 0.815711 0.456894 0.245360 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.933398 0.518354 0.177701 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.839476 0.568802 0.261163 0.049 Uiso 1 1 calc GR . . . .
C13 C 1.0839(2) 0.1821(3) 0.5924(2) 0.0278(6) Uani 1 1 d . . . . .
H13 H 1.075175 0.233007 0.633176 0.033 Uiso 1 1 calc R . . . .
C14 C 1.2146(2) 0.1522(3) 0.5497(3) 0.0326(7) Uani 1 1 d . . . . .
H14A H 1.227133 0.112612 0.500379 0.049 Uiso 1 1 calc GR . . . .
H14B H 1.246962 0.098951 0.608784 0.049 Uiso 1 1 calc GR . . . .
H14C H 1.252954 0.225829 0.512881 0.049 Uiso 1 1 calc GR . . . .
C15 C 1.0216(3) 0.0733(3) 0.6676(3) 0.0427(8) Uani 1 1 d . . . . .
H15A H 0.938684 0.097289 0.690393 0.064 Uiso 1 1 calc GR . . . .
H15B H 1.052471 0.033798 0.729431 0.064 Uiso 1 1 calc GR . . . .
H15C H 1.033212 0.018143 0.631837 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.6625(2) 0.5308(2) 0.9119(2) 0.0202(5) Uani 1 1 d . . . . .
H16A H 0.673118 0.451576 0.967500 0.024 Uiso 1 1 calc R . . . .
H16B H 0.585320 0.569395 0.937666 0.024 Uiso 1 1 calc R . . . .
C17 C 0.8135(2) 0.3416(2) 0.8558(2) 0.0210(5) Uani 1 1 d . . . . .
H17A H 0.862911 0.286528 0.822594 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.761249 0.296636 0.923111 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.861962 0.383714 0.868635 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.7554(2) 0.6063(2) 0.8922(2) 0.0180(5) Uani 1 1 d . . . . .
C19 C 0.7644(2) 0.7192(2) 0.8122(2) 0.0216(5) Uani 1 1 d . . . . .
H19 H 0.714611 0.747955 0.767052 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8458(2) 0.7895(2) 0.7982(2) 0.0245(6) Uani 1 1 d . . . . .
H20 H 0.851582 0.866353 0.743276 0.029 Uiso 1 1 calc R . . . .
C21 C 0.9188(2) 0.7492(2) 0.8631(2) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.974297 0.798008 0.853213 0.030 Uiso 1 1 calc R . . . .
C22 C 0.9104(2) 0.6375(3) 0.9424(2) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.960395 0.609144 0.987275 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8290(2) 0.5659(2) 0.9572(2) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.823788 0.488971 1.011972 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7343(2) 0.0813(2) 0.5855(2) 0.0202(5) Uani 1 1 d . . . . .
H24A H 0.773565 0.076742 0.515149 0.024 Uiso 1 1 calc R . . . .
H24B H 0.787647 0.040060 0.630971 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5899(2) 0.2820(2) 0.5018(2) 0.0183(5) Uani 1 1 d . . . . .
H25A H 0.553551 0.363268 0.496724 0.022 Uiso 1 1 calc R . . . .
H25B H 0.625317 0.283337 0.429010 0.022 Uiso 1 1 calc R . . . .
C26 C 0.6110(2) 0.2193(2) 0.7057(2) 0.0188(5) Uani 1 1 d . . . . .
H26A H 0.659216 0.182722 0.756082 0.023 Uiso 1 1 calc R . . . .
H26B H 0.575708 0.298116 0.708586 0.023 Uiso 1 1 calc R . . . .
C27 C 0.4434(2) 0.1954(2) 0.6653(2) 0.0218(5) Uani 1 1 d . . . . .
H27A H 0.375185 0.149553 0.695444 0.026 Uiso 1 1 calc R . . . .
H27B H 0.414842 0.278044 0.661219 0.026 Uiso 1 1 calc R . . . .
C28 C 0.5670(2) 0.0230(2) 0.7377(2) 0.0232(6) Uani 1 1 d . . . . .
H28A H 0.621425 -0.010534 0.782442 0.028 Uiso 1 1 calc R . . . .
H28B H 0.503333 -0.029156 0.770326 0.028 Uiso 1 1 calc R . . . .
C29 C 0.5492(2) 0.0761(2) 0.5641(2) 0.0215(5) Uani 1 1 d . . . . .
H29A H 0.591491 0.078482 0.491913 0.026 Uiso 1 1 calc R . . . .
H29B H 0.484747 0.025892 0.591304 0.026 Uiso 1 1 calc R . . . .
Cl5 Cl 0.60232(7) 0.60330(7) 0.16096(6) 0.04020(19) Uani 1 1 d . . . . .
Cl6 Cl 0.49323(7) 0.78561(9) 0.00588(7) 0.0485(2) Uani 1 1 d . . . . .
C52 C 0.6024(3) 0.7526(3) 0.0703(2) 0.0298(6) Uani 1 1 d . . . . .
H52A H 0.678890 0.764932 0.017365 0.036 Uiso 1 1 calc R . . . .
H52B H 0.588591 0.806869 0.108277 0.036 Uiso 1 1 calc R . . . .
P2 P 0.71215(6) 0.20332(6) 0.21013(5) 0.02097(15) Uani 1 1 d . . . . .
F1 F 0.78231(16) 0.15550(16) 0.29739(14) 0.0368(4) Uani 1 1 d . . . . .
F2 F 0.64072(16) 0.25163(18) 0.12367(14) 0.0402(4) Uani 1 1 d . . . . .
F3 F 0.82932(16) 0.2147(2) 0.11873(16) 0.0587(6) Uani 1 1 d . . . . .
F4 F 0.59289(16) 0.19064(18) 0.30133(14) 0.0418(5) Uani 1 1 d . . . . .
F5 F 0.7100(2) 0.33602(17) 0.2001(2) 0.0637(7) Uani 1 1 d . . . . .
F6 F 0.71062(18) 0.07038(16) 0.22290(17) 0.0448(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8455(4) 0.8485(4) 1.1158(3) 0.0611(11) Uani 0.466(9) 1 d D . P A 1
Cl4 Cl 0.7788(4) 1.0102(4) 0.9215(3) 0.0569(11) Uani 0.466(9) 1 d D . P A 1
C51 C 0.7693(9) 0.9853(8) 1.0534(6) 0.053(3) Uani 0.466(9) 1 d D . P A 1
H51A H 0.686795 0.985384 1.094322 0.063 Uiso 0.466(9) 1 calc R . P A 1
H51B H 0.801009 1.051567 1.053885 0.063 Uiso 0.466(9) 1 calc R . P A 1
Cl1 Cl 0.8835(9) 0.8395(7) 1.1145(6) 0.142(3) Uani 0.534(9) 1 d D . P A 2
Cl2 Cl 0.7810(6) 1.0113(5) 0.9588(7) 0.122(2) Uani 0.534(9) 1 d D . P A 2
C50 C 0.8824(9) 0.9783(8) 1.0235(7) 0.085(4) Uani 0.534(9) 1 d D . P A 2
H50A H 0.959515 0.988450 0.971443 0.102 Uiso 0.534(9) 1 calc R . P A 2
H50B H 0.868789 1.035436 1.058537 0.102 Uiso 0.534(9) 1 calc R . P A 2
C0AA C 1.0466(2) 0.3828(2) 0.4521(2) 0.0176(5) Uani 1 1 d . . . . .
H0AA H 1.088952 0.414749 0.477220 0.021 Uiso 1 1 calc R . . . .


_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 S1 2.3721(6) . ?
Ru1 P1 2.2804(6) . ?
Ru1 O1 2.0898(17) . ?
Ru1 C6 2.191(3) . ?
Ru1 C7 2.183(2) . ?
Ru1 C8 2.215(2) . ?
Ru1 C9 2.230(2) . ?
Ru1 C11 2.271(2) . ?
Ru1 C0AA 2.280(2) . ?
S1 C3 1.734(3) . ?
P1 C24 1.847(3) . ?
P1 C25 1.844(3) . ?
P1 C26 1.839(3) . ?
O1 C2 1.319(3) . ?
N1 C1 1.368(3) . ?
N1 C5 1.358(3) . ?
N1 C16 1.477(3) . ?
N2 C26 1.479(3) . ?
N2 C27 1.475(3) . ?
N2 C28 1.471(3) . ?
N3 C24 1.472(3) . ?
N3 C28 1.470(3) . ?
N3 C29 1.471(3) . ?
N4 C25 1.473(3) . ?
N4 C27 1.467(3) . ?
N4 C29 1.472(3) . ?
C1 C2 1.401(4) . ?
C1 C17 1.496(3) . ?
C2 C3 1.419(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.360(4) . ?
C6 C7 1.412(4) . ?
C6 C11 1.435(4) . ?
C6 C12 1.500(4) . ?
C7 C8 1.419(4) . ?
C8 C9 1.411(4) . ?
C9 C13 1.513(4) . ?
C9 C0AA 1.431(4) . ?
C11 C0AA 1.384(4) . ?
C13 C14 1.538(4) . ?
C13 C15 1.506(4) . ?
C16 C18 1.519(3) . ?
C18 C19 1.392(4) . ?
C18 C23 1.387(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.392(4) . ?
Cl5 C52 1.765(3) . ?
Cl6 C52 1.765(3) . ?
P2 F1 1.6004(17) . ?
P2 F2 1.6018(18) . ?
P2 F3 1.584(2) . ?
P2 F4 1.5983(19) . ?
P2 F5 1.587(2) . ?
P2 F6 1.5854(18) . ?
Cl3 C51 1.773(9) . ?
Cl4 C51 1.766(7) . ?
Cl1 C50 1.673(10) . ?
Cl2 C50 1.682(10) . ?

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
P1 Ru1 S1 85.31(2) . . ?
P1 Ru1 C0AA 156.37(7) . . ?
O1 Ru1 S1 82.81(5) . . ?
O1 Ru1 P1 88.02(5) . . ?
O1 Ru1 C6 154.09(8) . . ?
O1 Ru1 C7 156.51(9) . . ?
O1 Ru1 C8 118.89(8) . . ?
O1 Ru1 C9 91.69(8) . . ?
O1 Ru1 C11 117.04(8) . . ?
O1 Ru1 C0AA 92.89(8) . . ?
C6 Ru1 S1 93.18(7) . . ?
C6 Ru1 P1 117.27(7) . . ?
C6 Ru1 C8 67.98(10) . . ?
C6 Ru1 C9 80.98(10) . . ?
C6 Ru1 C11 37.47(9) . . ?
C6 Ru1 C0AA 66.43(9) . . ?
C7 Ru1 S1 120.63(7) . . ?
C7 Ru1 P1 92.20(7) . . ?
C7 Ru1 C6 37.67(10) . . ?
C7 Ru1 C8 37.63(10) . . ?
C7 Ru1 C9 67.83(10) . . ?
C7 Ru1 C11 66.32(9) . . ?
C7 Ru1 C0AA 77.77(9) . . ?
C8 Ru1 S1 158.25(7) . . ?
C8 Ru1 P1 93.62(7) . . ?
C8 Ru1 C9 37.01(9) . . ?
C8 Ru1 C11 77.61(9) . . ?
C8 Ru1 C0AA 65.35(9) . . ?
C9 Ru1 S1 154.57(7) . . ?
C9 Ru1 P1 119.42(7) . . ?
C9 Ru1 C11 66.22(9) . . ?
C9 Ru1 C0AA 36.96(9) . . ?
C11 Ru1 S1 94.19(7) . . ?
C11 Ru1 P1 154.73(7) . . ?
C11 Ru1 C0AA 35.40(9) . . ?
C0AA Ru1 S1 118.24(7) . . ?
C3 S1 Ru1 98.32(9) . . ?
C24 P1 Ru1 117.71(8) . . ?
C25 P1 Ru1 119.94(8) . . ?
C25 P1 C24 97.95(12) . . ?
C26 P1 Ru1 119.03(8) . . ?
C26 P1 C24 98.67(12) . . ?
C26 P1 C25 99.19(12) . . ?
C2 O1 Ru1 119.03(15) . . ?
C1 N1 C16 120.9(2) . . ?
C5 N1 C1 121.3(2) . . ?
C5 N1 C16 117.4(2) . . ?
C27 N2 C26 110.9(2) . . ?
C28 N2 C26 111.2(2) . . ?
C28 N2 C27 108.5(2) . . ?
C24 N3 C29 110.5(2) . . ?
C28 N3 C24 111.5(2) . . ?
C28 N3 C29 108.5(2) . . ?
C25 N4 C29 111.6(2) . . ?
C27 N4 C25 111.2(2) . . ?
C27 N4 C29 108.7(2) . . ?
N1 C1 C2 119.6(2) . . ?
N1 C1 C17 119.7(2) . . ?
C2 C1 C17 120.8(2) . . ?
O1 C2 C1 119.6(2) . . ?
O1 C2 C3 121.4(2) . . ?
C1 C2 C3 118.9(2) . . ?
C2 C3 S1 118.38(18) . . ?
C4 C3 S1 122.7(2) . . ?
C4 C3 C2 118.9(2) . . ?
C5 C4 C3 120.1(2) . . ?
N1 C5 C4 121.1(2) . . ?
C7 C6 Ru1 70.85(15) . . ?
C7 C6 C11 117.7(2) . . ?
C7 C6 C12 121.4(2) . . ?
C11 C6 Ru1 74.28(15) . . ?
C11 C6 C12 120.8(3) . . ?
C12 C6 Ru1 127.86(19) . . ?
C6 C7 Ru1 71.47(14) . . ?
C6 C7 C8 120.9(2) . . ?
C8 C7 Ru1 72.42(14) . . ?
C7 C8 Ru1 69.95(14) . . ?
C9 C8 Ru1 72.06(14) . . ?
C9 C8 C7 120.9(2) . . ?
C8 C9 Ru1 70.92(14) . . ?
C8 C9 C13 124.1(2) . . ?
C8 C9 C0AA 117.4(2) . . ?
C13 C9 Ru1 127.49(18) . . ?
C0AA C9 Ru1 73.41(14) . . ?
C0AA C9 C13 118.5(2) . . ?
C6 C11 Ru1 68.25(14) . . ?
C0AA C11 Ru1 72.65(14) . . ?
C0AA C11 C6 120.7(2) . . ?
C9 C13 C14 108.3(2) . . ?
C15 C13 C9 114.1(2) . . ?
C15 C13 C14 113.0(2) . . ?
N1 C16 C18 111.6(2) . . ?
C19 C18 C16 120.6(2) . . ?
C23 C18 C16 120.3(2) . . ?
C23 C18 C19 119.0(2) . . ?
C20 C19 C18 120.1(2) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 120.4(3) . . ?
C18 C23 C22 120.3(3) . . ?
N3 C24 P1 112.06(17) . . ?
N4 C25 P1 111.22(17) . . ?
N2 C26 P1 111.52(17) . . ?
N4 C27 N2 114.3(2) . . ?
N3 C28 N2 114.4(2) . . ?
N4 C29 N3 114.0(2) . . ?
Cl5 C52 Cl6 109.86(16) . . ?
F1 P2 F2 179.37(11) . . ?
F3 P2 F1 90.92(11) . . ?
F3 P2 F2 89.66(11) . . ?
F3 P2 F4 178.88(12) . . ?
F3 P2 F5 91.38(15) . . ?
F3 P2 F6 90.39(13) . . ?
F4 P2 F1 89.87(10) . . ?
F4 P2 F2 89.55(10) . . ?
F5 P2 F1 90.10(11) . . ?
F5 P2 F2 89.65(12) . . ?
F5 P2 F4 89.41(13) . . ?
F6 P2 F1 89.90(10) . . ?
F6 P2 F2 90.33(11) . . ?
F6 P2 F4 88.82(12) . . ?
F6 P2 F5 178.23(14) . . ?
Cl4 C51 Cl3 112.6(5) . . ?
Cl1 C50 Cl2 113.5(6) . . ?
C9 C0AA Ru1 69.63(13) . . ?
C11 C0AA Ru1 71.95(14) . . ?
C11 C0AA C9 121.8(2) . . ?

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 S1 C3 C2 1.18(19) . . . . ?
Ru1 S1 C3 C4 179.28(19) . . . . ?
Ru1 P1 C24 N3 178.85(14) . . . . ?
Ru1 P1 C25 N4 178.94(13) . . . . ?
Ru1 P1 C26 N2 -178.40(14) . . . . ?
Ru1 O1 C2 C1 -176.05(16) . . . . ?
Ru1 O1 C2 C3 1.5(3) . . . . ?
Ru1 C6 C7 C8 -55.1(2) . . . . ?
Ru1 C6 C11 C0AA 52.4(2) . . . . ?
Ru1 C7 C8 C9 -53.1(2) . . . . ?
Ru1 C8 C9 C13 122.9(2) . . . . ?
Ru1 C8 C9 C0AA -58.7(2) . . . . ?
Ru1 C9 C13 C14 -172.29(19) . . . . ?
Ru1 C9 C13 C15 61.0(3) . . . . ?
Ru1 C9 C0AA C11 -51.7(2) . . . . ?
Ru1 C11 C0AA C9 50.7(2) . . . . ?
S1 C3 C4 C5 -176.64(19) . . . . ?
O1 C2 C3 S1 -1.9(3) . . . . ?
O1 C2 C3 C4 179.9(2) . . . . ?
N1 C1 C2 O1 179.1(2) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
N1 C16 C18 C19 54.5(3) . . . . ?
N1 C16 C18 C23 -128.5(2) . . . . ?
C1 N1 C5 C4 -1.7(4) . . . . ?
C1 N1 C16 C18 82.3(3) . . . . ?
C1 C2 C3 S1 175.71(18) . . . . ?
C1 C2 C3 C4 -2.5(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
C5 N1 C1 C17 -179.7(2) . . . . ?
C5 N1 C16 C18 -90.7(3) . . . . ?
C6 C7 C8 Ru1 54.7(2) . . . . ?
C6 C7 C8 C9 1.6(4) . . . . ?
C6 C11 C0AA Ru1 -50.4(2) . . . . ?
C6 C11 C0AA C9 0.3(4) . . . . ?
C7 C6 C11 Ru1 -57.8(2) . . . . ?
C7 C6 C11 C0AA -5.4(4) . . . . ?
C7 C8 C9 Ru1 52.1(2) . . . . ?
C7 C8 C9 C13 175.0(2) . . . . ?
C7 C8 C9 C0AA -6.6(4) . . . . ?
C8 C9 C13 C14 96.5(3) . . . . ?
C8 C9 C13 C15 -30.3(4) . . . . ?
C8 C9 C0AA Ru1 57.4(2) . . . . ?
C8 C9 C0AA C11 5.7(4) . . . . ?
C11 C6 C7 Ru1 59.6(2) . . . . ?
C11 C6 C7 C8 4.5(4) . . . . ?
C12 C6 C7 Ru1 -123.3(2) . . . . ?
C12 C6 C7 C8 -178.4(2) . . . . ?
C12 C6 C11 Ru1 125.1(2) . . . . ?
C12 C6 C11 C0AA 177.4(2) . . . . ?
C13 C9 C0AA Ru1 -124.1(2) . . . . ?
C13 C9 C0AA C11 -175.9(2) . . . . ?
C16 N1 C1 C2 -172.1(2) . . . . ?
C16 N1 C1 C17 7.6(3) . . . . ?
C16 N1 C5 C4 171.2(2) . . . . ?
C16 C18 C19 C20 177.0(2) . . . . ?
C16 C18 C23 C22 -176.9(2) . . . . ?
C17 C1 C2 O1 -0.6(3) . . . . ?
C17 C1 C2 C3 -178.2(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C24 P1 C25 N4 50.5(2) . . . . ?
C24 P1 C26 N2 -49.9(2) . . . . ?
C24 N3 C28 N2 66.8(3) . . . . ?
C24 N3 C29 N4 -67.3(3) . . . . ?
C25 P1 C24 N3 -51.2(2) . . . . ?
C25 P1 C26 N2 49.7(2) . . . . ?
C25 N4 C27 N2 -68.4(3) . . . . ?
C25 N4 C29 N3 67.8(3) . . . . ?
C26 P1 C24 N3 49.5(2) . . . . ?
C26 P1 C25 N4 -49.7(2) . . . . ?
C26 N2 C27 N4 67.9(3) . . . . ?
C26 N2 C28 N3 -67.5(3) . . . . ?
C27 N2 C26 P1 -60.0(2) . . . . ?
C27 N2 C28 N3 54.7(3) . . . . ?
C27 N4 C25 P1 60.5(2) . . . . ?
C27 N4 C29 N3 -55.3(3) . . . . ?
C28 N2 C26 P1 60.8(2) . . . . ?
C28 N2 C27 N4 -54.5(3) . . . . ?
C28 N3 C24 P1 -59.5(2) . . . . ?
C28 N3 C29 N4 55.3(3) . . . . ?
C29 N3 C24 P1 61.3(2) . . . . ?
C29 N3 C28 N2 -55.2(3) . . . . ?
C29 N4 C25 P1 -61.1(2) . . . . ?
C29 N4 C27 N2 54.9(3) . . . . ?
C0AA C9 C13 C14 -81.9(3) . . . . ?
C0AA C9 C13 C15 151.4(3) . . . . ?

####################################################################### 
# 
# 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_pewa011a_p-1
_database_code_depnum_ccdc_archive 'CCDC 2018342'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(1-Methyl-1H-imidazole-\kN3)(1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-
thionato-\kS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)] 
hexafluorophosphate 
;
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H29 Ir N3 O S, F6 P'
_chemical_formula_sum            'C21 H29 F6 Ir N3 O P S'
_chemical_formula_weight         708.70
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      300
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.77040(10)
_cell_length_b                   16.4092(2)
_cell_length_c                   18.0771(3)
_cell_angle_alpha                93.7892(5)
_cell_angle_beta                 97.5756(5)
_cell_angle_gamma                90.7492(5)
_cell_volume                     2572.60(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.739
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0626 before and 0.0448 after correction. 
The Ratio of minimum to maximum transmission is 0.8384. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            137892
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.466
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8833
_reflns_number_total             9400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+2.3922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0404
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9B1-C8B1 ∼ C8B1-C7B1 ∼ C6B1-C7B1 ∼ C10B-C6B1 ∼ C10B-C9B1
 with sigma of 0.02
 C7B2-C8B2 ∼ C7B2-C6B2 ∼ C5-C6B2 ∼ C5-C9B2 ∼ C8B2-C9B2
 with sigma of 0.02
 C11B-C3 ∼ C15B-C1 ∼ C14B-C4 ∼ C13B-C2 ∼ C12B-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6B2) ∼ Ueq, Uanis(C7B1) ∼ Ueq, Uanis(C7B2) ∼ Ueq,
Uanis(C8B1) ∼ Ueq, Uanis(C9B1) ∼ Ueq, Uanis(C8B2) ∼ Ueq,
Uanis(C9B2) ∼ Ueq, Uanis(C10B) ∼ Ueq, Uanis(C5) ∼ Ueq, Uanis(C6B1)
∼ Ueq: with sigma of 0.07 and sigma for terminal atoms of 0.14
Uanis(C11B) ∼ Ueq, Uanis(C3) ∼ Ueq, Uanis(C15B) ∼ Ueq, Uanis(C1)
∼ Ueq, Uanis(C14B) ∼ Ueq, Uanis(C4) ∼ Ueq, Uanis(C13B) ∼ Ueq,
Uanis(C2) ∼ Ueq, Uanis(C12B) ∼ Ueq, Uanis(C6) ∼ Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: C10B(0.5) C11B(0.5) HN(0.5) HO(0.5) HP(0.5) C12B(0.5) HQ(0.5)
 HR(0.5) HS(0.5) C13B(0.5) HT(0.5) HU(0.5) HV(0.5) C14B(0.5) HW(0.5) HX(0.5)
 HY(0.5) C15B(0.5) HZ(0.5) H0AA(0.5) H1AA(0.5) C6B1(0.5) C7B1(0.5) C8B1(0.5)
 C9B1(0.5) C1(0.5) H2AA(0.5) H3AA(0.5) H4AA(0.5) C2(0.5) H5AA(0.5) H6AA(0.5)
 H7AA(0.5) C3(0.5) H8AA(0.5) H9AA(0.5) H0BA(0.5) C4(0.5) H1BA(0.5) H2BA(0.5)
 H3BA(0.5) C5(0.5) C6(0.5) H4BA(0.5) H5BA(0.5) H6BA(0.5) C6B2(0.5) C7B2(0.5)
 C8B2(0.5) C9B2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C18A(H18A), C19A(H19A), C20A(H20A), C4B(H), C5B(HA),
 C18B(HH), C19B(HI), C20B(HJ)
5.b Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C),
 C21A(H21A,H21B,H21C), C16B(HB,HC,HD), C17B(HE,HF,HG), C21B(HK,HL,HM), C11B(HN,
 HO,HP), C12B(HQ,HR,HS), C13B(HT,HU,HV), C14B(HW,HX,HY), C15B(HZ,H0AA,H1AA),
 C1(H2AA,H3AA,H4AA), C2(H5AA,H6AA,H7AA), C3(H8AA,H9AA,H0BA), C4(H1BA,H2BA,H3BA),
  C6(H4BA,H5BA,H6BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1A Ir 0.07453(2) 0.49600(2) 0.28978(2) 0.03618(3) Uani 1 1 d . . . . .
S1A S -0.06614(8) 0.59555(4) 0.22298(4) 0.04377(15) Uani 1 1 d . . . . .
O1A O 0.0498(2) 0.43198(12) 0.18563(10) 0.0471(4) Uani 1 1 d . . . . .
N1A N -0.1757(3) 0.44039(16) 0.00739(13) 0.0519(6) Uani 1 1 d . . . . .
N2A N 0.2743(2) 0.54385(14) 0.25414(12) 0.0428(5) Uani 1 1 d . . . . .
N3A N 0.4603(3) 0.62568(18) 0.23459(15) 0.0583(7) Uani 1 1 d . . . . .
C1A C -0.0806(3) 0.41170(18) 0.06480(15) 0.0457(6) Uani 1 1 d . . . . .
C2A C -0.0441(3) 0.46041(16) 0.13107(15) 0.0406(6) Uani 1 1 d . . . . .
C3A C -0.1092(3) 0.53832(16) 0.13816(15) 0.0416(6) Uani 1 1 d . . . . .
C4A C -0.2056(3) 0.56460(19) 0.07693(16) 0.0512(7) Uani 1 1 d . . . . .
H4A H -0.248766 0.615993 0.079854 0.061 Uiso 1 1 calc R . . . .
C5A C -0.2365(4) 0.5153(2) 0.01319(18) 0.0583(8) Uani 1 1 d . . . . .
H5A H -0.300779 0.533564 -0.027207 0.070 Uiso 1 1 calc R . . . .
C6A C 0.0766(4) 0.38714(17) 0.35130(17) 0.0566(8) Uani 1 1 d . . . . .
C7A C 0.1893(3) 0.4433(2) 0.38909(17) 0.0532(7) Uani 1 1 d . . . . .
C8A C 0.1117(4) 0.51678(17) 0.40924(15) 0.0490(7) Uani 1 1 d . . . . .
C9A C -0.0475(4) 0.50413(18) 0.38561(16) 0.0493(7) Uani 1 1 d . . . . .
C10A C -0.0715(4) 0.42566(19) 0.34819(17) 0.0523(7) Uani 1 1 d . . . . .
C11A C 0.3587(4) 0.4294(3) 0.4059(3) 0.0984(15) Uani 1 1 d . . . . .
H11A H 0.390385 0.392435 0.367674 0.148 Uiso 1 1 calc GR . . . .
H11B H 0.380230 0.406381 0.453503 0.148 Uiso 1 1 calc GR . . . .
H11C H 0.413893 0.480494 0.407185 0.148 Uiso 1 1 calc GR . . . .
C12A C 0.1889(6) 0.5893(2) 0.4556(2) 0.0878(14) Uani 1 1 d . . . . .
H12A H 0.283256 0.602786 0.437270 0.132 Uiso 1 1 calc GR . . . .
H12B H 0.210578 0.576092 0.506859 0.132 Uiso 1 1 calc GR . . . .
H12C H 0.121978 0.635096 0.452306 0.132 Uiso 1 1 calc GR . . . .
C13A C -0.1694(5) 0.5648(3) 0.3990(2) 0.0814(12) Uani 1 1 d . . . . .
H13A H -0.129858 0.619081 0.395902 0.122 Uiso 1 1 calc GR . . . .
H13B H -0.198727 0.559486 0.447829 0.122 Uiso 1 1 calc GR . . . .
H13C H -0.257571 0.554482 0.361881 0.122 Uiso 1 1 calc GR . . . .
C14A C -0.2241(5) 0.3856(3) 0.3167(2) 0.0941(14) Uani 1 1 d . . . . .
H14A H -0.295835 0.426656 0.300908 0.141 Uiso 1 1 calc GR . . . .
H14B H -0.262831 0.355744 0.354429 0.141 Uiso 1 1 calc GR . . . .
H14C H -0.210636 0.348728 0.274624 0.141 Uiso 1 1 calc GR . . . .
C15A C 0.1041(7) 0.3034(2) 0.3183(3) 0.1079(17) Uani 1 1 d . . . . .
H15A H 0.051862 0.296683 0.268136 0.162 Uiso 1 1 calc GR . . . .
H15B H 0.065610 0.263278 0.347960 0.162 Uiso 1 1 calc GR . . . .
H15C H 0.212466 0.296421 0.317812 0.162 Uiso 1 1 calc GR . . . .
C16A C -0.2187(5) 0.3896(2) -0.06266(17) 0.0715(10) Uani 1 1 d . . . . .
H16A H -0.127471 0.374369 -0.083809 0.107 Uiso 1 1 calc GR . . . .
H16B H -0.283552 0.420011 -0.097399 0.107 Uiso 1 1 calc GR . . . .
H16C H -0.273015 0.341314 -0.052474 0.107 Uiso 1 1 calc GR . . . .
C17A C -0.0174(4) 0.3282(2) 0.05747(19) 0.0616(8) Uani 1 1 d . . . . .
H17A H -0.100478 0.289081 0.044497 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.040502 0.316020 0.104130 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.048567 0.325769 0.019039 0.092 Uiso 1 1 calc GR . . . .
C18A C 0.3250(3) 0.61945(19) 0.26075(16) 0.0505(7) Uani 1 1 d . . . . .
H18A H 0.273917 0.663167 0.280929 0.061 Uiso 1 1 calc R . . . .
C19A C 0.3816(4) 0.4985(2) 0.22223(18) 0.0567(8) Uani 1 1 d . . . . .
H19A H 0.376001 0.442390 0.210801 0.068 Uiso 1 1 calc R . . . .
C20A C 0.4973(4) 0.5494(2) 0.2101(2) 0.0643(9) Uani 1 1 d . . . . .
H20A H 0.585146 0.534808 0.189145 0.077 Uiso 1 1 calc R . . . .
C21A C 0.5473(5) 0.7016(3) 0.2305(3) 0.0876(13) Uani 1 1 d . . . . .
H21A H 0.547911 0.712696 0.179073 0.131 Uiso 1 1 calc GR . . . .
H21B H 0.651118 0.696123 0.253953 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.500037 0.745788 0.255853 0.131 Uiso 1 1 calc GR . . . .
Ir1B Ir 0.93700(2) 0.98357(2) 0.20531(2) 0.03743(3) Uani 1 1 d . . . . .
S1B S 1.08424(9) 1.07249(4) 0.29517(4) 0.04870(16) Uani 1 1 d . . . . .
O1B O 0.9559(2) 0.90439(11) 0.29098(10) 0.0453(4) Uani 1 1 d . . . . .
N1B N 1.1261(3) 0.9013(2) 0.48060(14) 0.0620(7) Uani 1 1 d . . . . .
N2B N 0.7428(3) 1.02403(14) 0.25376(12) 0.0420(5) Uani 1 1 d . . . . .
N3B N 0.5623(3) 1.10266(16) 0.28899(14) 0.0509(6) Uani 1 1 d . . . . .
C1B C 1.0490(3) 0.87619(19) 0.41322(16) 0.0506(7) Uani 1 1 d . . . . .
C2B C 1.0339(3) 0.92960(17) 0.35576(14) 0.0410(6) Uani 1 1 d . . . . .
C3B C 1.1037(3) 1.00840(17) 0.36808(16) 0.0454(6) Uani 1 1 d . . . . .
C4B C 1.1851(4) 1.0297(2) 0.43835(18) 0.0603(8) Uani 1 1 d . . . . .
H H 1.233864 1.080636 0.448108 0.072 Uiso 1 1 calc R . . . .
C5B C 1.1933(4) 0.9758(3) 0.49256(19) 0.0717(11) Uani 1 1 d . . . . .
HA H 1.247060 0.991021 0.539382 0.086 Uiso 1 1 calc R . . . .
C16B C 1.1369(5) 0.8476(3) 0.5433(2) 0.0902(14) Uani 1 1 d . . . . .
HB H 1.035455 0.830993 0.551376 0.135 Uiso 1 1 calc GR . . . .
HC H 1.187881 0.876674 0.587711 0.135 Uiso 1 1 calc GR . . . .
HD H 1.194571 0.800257 0.531499 0.135 Uiso 1 1 calc GR . . . .
C17B C 0.9825(4) 0.7923(2) 0.3996(2) 0.0697(10) Uani 1 1 d . . . . .
HE H 0.921610 0.786812 0.351267 0.105 Uiso 1 1 calc GR . . . .
HF H 0.918734 0.781927 0.437389 0.105 Uiso 1 1 calc GR . . . .
HG H 1.063944 0.753641 0.401295 0.105 Uiso 1 1 calc GR . . . .
C18B C 0.6867(3) 1.09783(18) 0.25314(16) 0.0470(6) Uani 1 1 d . . . . .
HH H 0.727759 1.141022 0.230793 0.056 Uiso 1 1 calc R . . . .
C19B C 0.6496(4) 0.9790(2) 0.29195(17) 0.0549(7) Uani 1 1 d . . . . .
HI H 0.661061 0.924207 0.301253 0.066 Uiso 1 1 calc R . . . .
C20B C 0.5387(4) 1.0280(2) 0.31366(19) 0.0617(8) Uani 1 1 d . . . . .
HJ H 0.460516 1.013108 0.340572 0.074 Uiso 1 1 calc R . . . .
C21B C 0.4730(4) 1.1761(2) 0.3007(2) 0.0701(10) Uani 1 1 d . . . . .
HK H 0.512263 1.219788 0.275274 0.105 Uiso 1 1 calc GR . . . .
HL H 0.481252 1.191605 0.353229 0.105 Uiso 1 1 calc GR . . . .
HM H 0.367022 1.165123 0.281205 0.105 Uiso 1 1 calc GR . . . .
C10B C 1.093(3) 0.9929(14) 0.1252(10) 0.060(4) Uani 0.5 1 d D U P A 1
C11B C 0.823(3) 0.8086(13) 0.1158(15) 0.161(12) Uani 0.5 1 d D U P A 1
HN H 0.847932 0.792041 0.165774 0.242 Uiso 0.5 1 calc GR . P A 1
HO H 0.863143 0.770359 0.081332 0.242 Uiso 0.5 1 calc GR . P A 1
HP H 0.712757 0.810189 0.103654 0.242 Uiso 0.5 1 calc GR . P A 1
C12B C 0.6599(19) 0.9789(13) 0.0693(12) 0.150(10) Uani 0.5 1 d D U P A 1
HQ H 0.604397 0.940013 0.093553 0.225 Uiso 0.5 1 calc GR . P A 1
HR H 0.636540 0.969065 0.016068 0.225 Uiso 0.5 1 calc GR . P A 1
HS H 0.630385 1.033184 0.083797 0.225 Uiso 0.5 1 calc GR . P A 1
C13B C 0.924(2) 1.1150(9) 0.0777(7) 0.124(6) Uani 0.5 1 d D U P A 1
HT H 0.819728 1.128602 0.082025 0.186 Uiso 0.5 1 calc GR . P A 1
HU H 0.942832 1.118601 0.026771 0.186 Uiso 0.5 1 calc GR . P A 1
HV H 0.992435 1.152554 0.109686 0.186 Uiso 0.5 1 calc GR . P A 1
C14B C 1.2408(17) 1.0353(11) 0.1308(9) 0.127(7) Uani 0.5 1 d D U P A 1
HW H 1.228120 1.092561 0.142107 0.190 Uiso 0.5 1 calc GR . P A 1
HX H 1.281563 1.027256 0.084211 0.190 Uiso 0.5 1 calc GR . P A 1
HY H 1.310618 1.013891 0.169951 0.190 Uiso 0.5 1 calc GR . P A 1
C15B C 1.177(3) 0.8474(11) 0.1549(13) 0.139(9) Uani 0.5 1 d D U P A 1
HZ H 1.260060 0.875289 0.186952 0.208 Uiso 0.5 1 calc GR . P A 1
H0AA H 1.214390 0.823154 0.111233 0.208 Uiso 0.5 1 calc GR . P A 1
H1AA H 1.134334 0.805552 0.181287 0.208 Uiso 0.5 1 calc GR . P A 1
C6B1 C 1.050(3) 0.9096(11) 0.1311(14) 0.055(6) Uani 0.5 1 d D U P A 1
C7B1 C 0.891(3) 0.8918(16) 0.1104(15) 0.062(7) Uani 0.5 1 d D U P A 1
C8B1 C 0.832(3) 0.9702(16) 0.092(2) 0.065(7) Uani 0.5 1 d D U P A 1
C9B1 C 0.953(3) 1.0308(15) 0.1000(13) 0.061(7) Uani 0.5 1 d D U P A 1
C1 C 1.228(2) 0.8907(14) 0.1514(12) 0.165(10) Uani 0.5 1 d D U P A 2
H2AA H 1.303276 0.932657 0.170441 0.247 Uiso 0.5 1 calc GR . P A 2
H3AA H 1.261900 0.860751 0.109260 0.247 Uiso 0.5 1 calc GR . P A 2
H4AA H 1.216749 0.854237 0.189767 0.247 Uiso 0.5 1 calc GR . P A 2
C2 C 0.803(2) 1.0949(9) 0.0645(8) 0.140(8) Uani 0.5 1 d D U P A 2
H5AA H 0.700734 1.093583 0.077872 0.210 Uiso 0.5 1 calc GR . P A 2
H6AA H 0.798024 1.095289 0.011176 0.210 Uiso 0.5 1 calc GR . P A 2
H7AA H 0.856743 1.143330 0.087698 0.210 Uiso 0.5 1 calc GR . P A 2
C3 C 0.904(3) 0.8007(9) 0.1298(13) 0.127(8) Uani 0.5 1 d D U P A 2
H8AA H 0.969347 0.784126 0.172777 0.190 Uiso 0.5 1 calc GR . P A 2
H9AA H 0.923793 0.768133 0.086170 0.190 Uiso 0.5 1 calc GR . P A 2
H0BA H 0.798127 0.793186 0.137016 0.190 Uiso 0.5 1 calc GR . P A 2
C4 C 1.163(2) 1.0808(12) 0.1116(9) 0.165(10) Uani 0.5 1 d D U P A 2
H1BA H 1.111547 1.130545 0.123166 0.248 Uiso 0.5 1 calc GR . P A 2
H2BA H 1.198969 1.083309 0.063929 0.248 Uiso 0.5 1 calc GR . P A 2
H3BA H 1.248195 1.074094 0.149482 0.248 Uiso 0.5 1 calc GR . P A 2
C5 C 1.083(3) 0.9274(17) 0.1285(15) 0.064(6) Uani 0.5 1 d D U P A 2
C6 C 0.647(2) 0.9250(11) 0.0760(12) 0.115(7) Uani 0.5 1 d D U P A 2
H4BA H 0.617799 0.882122 0.105192 0.173 Uiso 0.5 1 calc GR . P A 2
H5BA H 0.624060 0.908206 0.023751 0.173 Uiso 0.5 1 calc GR . P A 2
H6BA H 0.591432 0.973325 0.086847 0.173 Uiso 0.5 1 calc GR . P A 2
C6B2 C 0.935(3) 0.8894(10) 0.1196(15) 0.048(5) Uani 0.5 1 d D U P A 2
C7B2 C 0.814(3) 0.9425(14) 0.095(2) 0.047(3) Uani 0.5 1 d D U P A 2
C8B2 C 0.889(3) 1.0192(12) 0.0915(11) 0.051(5) Uani 0.5 1 d D U P A 2
C9B2 C 1.049(2) 1.0081(14) 0.1086(11) 0.069(7) Uani 0.5 1 d D U P A 2
P1A P 0.50281(11) 0.27800(6) 0.08770(6) 0.0694(2) Uani 1 1 d . . . . .
F1A F 0.4168(5) 0.3042(2) 0.1555(2) 0.1592(15) Uani 1 1 d . . . . .
F2A F 0.5917(4) 0.2499(2) 0.02146(19) 0.1365(12) Uani 1 1 d . . . . .
F3A F 0.3548(4) 0.2853(3) 0.0349(3) 0.203(2) Uani 1 1 d . . . . .
F4A F 0.6539(4) 0.2704(3) 0.1425(2) 0.1630(15) Uani 1 1 d . . . . .
F5A F 0.4667(4) 0.18772(17) 0.0989(2) 0.1337(12) Uani 1 1 d . . . . .
F6A F 0.5465(5) 0.36945(19) 0.0804(3) 0.1751(17) Uani 1 1 d . . . . .
P1B P 0.52414(10) 0.77577(6) 0.45606(6) 0.0661(2) Uani 1 1 d . . . . .
F1B F 0.5579(3) 0.69085(16) 0.41645(15) 0.1043(8) Uani 1 1 d . . . . .
F2B F 0.6800(3) 0.77120(16) 0.51107(15) 0.0978(8) Uani 1 1 d . . . . .
F3B F 0.4870(3) 0.85955(15) 0.49889(19) 0.1157(10) Uani 1 1 d . . . . .
F4B F 0.6100(3) 0.8230(2) 0.40131(18) 0.1280(11) Uani 1 1 d . . . . .
F5B F 0.3662(3) 0.77809(17) 0.40317(16) 0.1066(8) Uani 1 1 d . . . . .
F6B F 0.4380(3) 0.72892(16) 0.51418(15) 0.0987(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1A S1A 2.3599(7) . ?
Ir1A O1A 2.0785(18) . ?
Ir1A N2A 2.105(2) . ?
Ir1A C6A 2.165(3) . ?
Ir1A C7A 2.176(3) . ?
Ir1A C8A 2.145(3) . ?
Ir1A C9A 2.151(3) . ?
Ir1A C10A 2.137(3) . ?
S1A C3A 1.739(3) . ?
O1A C2A 1.313(3) . ?
N1A C1A 1.357(4) . ?
N1A C5A 1.350(4) . ?
N1A C16A 1.472(4) . ?
N2A C18A 1.305(4) . ?
N2A C19A 1.370(4) . ?
N3A C18A 1.340(4) . ?
N3A C20A 1.358(4) . ?
N3A C21A 1.464(4) . ?
C1A C2A 1.394(4) . ?
C1A C17A 1.489(4) . ?
C2A C3A 1.412(4) . ?
C3A C4A 1.397(4) . ?
C4A C5A 1.358(4) . ?
C6A C7A 1.417(5) . ?
C6A C10A 1.448(5) . ?
C6A C15A 1.497(5) . ?
C7A C8A 1.442(4) . ?
C7A C11A 1.500(5) . ?
C8A C9A 1.414(4) . ?
C8A C12A 1.508(4) . ?
C9A C10A 1.414(4) . ?
C9A C13A 1.502(4) . ?
C10A C14A 1.508(4) . ?
C19A C20A 1.354(5) . ?
Ir1B O1B 2.0780(18) . ?
Ir1B N2B 2.111(2) . ?
Ir1B C10B 2.13(3) . ?
Ir1B C6B1 2.10(2) . ?
Ir1B C7B1 2.20(3) . ?
Ir1B C8B1 2.12(3) . ?
Ir1B C9B1 2.12(2) . ?
Ir1B C5 2.18(2) . ?
Ir1B C6B2 2.11(2) . ?
Ir1B C7B2 2.21(4) . ?
Ir1B C8B2 2.17(2) . ?
Ir1B C9B2 2.17(2) . ?
S1B C3B 1.732(3) . ?
O1B C2B 1.314(3) . ?
N1B C1B 1.349(4) . ?
N1B C5B 1.342(5) . ?
N1B C16B 1.474(4) . ?
N2B C18B 1.313(4) . ?
N2B C19B 1.375(4) . ?
N3B C18B 1.341(4) . ?
N3B C20B 1.354(4) . ?
N3B C21B 1.465(4) . ?
C1B C2B 1.397(4) . ?
C1B C17B 1.481(5) . ?
C2B C3B 1.415(4) . ?
C3B C4B 1.393(4) . ?
C4B C5B 1.358(5) . ?
C19B C20B 1.351(5) . ?
C10B C14B 1.45(3) . ?
C10B C6B1 1.428(18) . ?
C10B C9B1 1.416(16) . ?
C11B C7B1 1.50(3) . ?
C12B C8B1 1.52(3) . ?
C13B C9B1 1.48(3) . ?
C15B C6B1 1.56(2) . ?
C6B1 C7B1 1.415(16) . ?
C7B1 C8B1 1.435(17) . ?
C8B1 C9B1 1.433(16) . ?
C1 C5 1.44(3) . ?
C2 C8B2 1.54(3) . ?
C3 C6B2 1.51(2) . ?
C4 C9B2 1.54(2) . ?
C5 C6B2 1.417(16) . ?
C5 C9B2 1.421(17) . ?
C6 C7B2 1.48(3) . ?
C6B2 C7B2 1.432(18) . ?
C7B2 C8B2 1.420(15) . ?
C8B2 C9B2 1.415(15) . ?
P1A F1A 1.561(3) . ?
P1A F2A 1.561(3) . ?
P1A F3A 1.518(3) . ?
P1A F4A 1.558(3) . ?
P1A F5A 1.543(3) . ?
P1A F6A 1.562(3) . ?
P1B F1B 1.574(2) . ?
P1B F2B 1.587(2) . ?
P1B F3B 1.591(3) . ?
P1B F4B 1.559(3) . ?
P1B F5B 1.579(3) . ?
P1B F6B 1.602(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ir1A S1A 83.07(5) . . ?
O1A Ir1A N2A 83.40(8) . . ?
O1A Ir1A C6A 94.26(10) . . ?
O1A Ir1A C7A 121.45(10) . . ?
O1A Ir1A C8A 158.73(9) . . ?
O1A Ir1A C9A 136.87(10) . . ?
O1A Ir1A C10A 101.38(10) . . ?
N2A Ir1A S1A 87.92(6) . . ?
N2A Ir1A C6A 122.33(11) . . ?
N2A Ir1A C7A 96.55(10) . . ?
N2A Ir1A C8A 104.52(10) . . ?
N2A Ir1A C9A 139.72(11) . . ?
N2A Ir1A C10A 160.80(11) . . ?
C6A Ir1A S1A 149.26(10) . . ?
C6A Ir1A C7A 38.10(12) . . ?
C7A Ir1A S1A 155.38(9) . . ?
C8A Ir1A S1A 116.49(8) . . ?
C8A Ir1A C6A 64.72(11) . . ?
C8A Ir1A C7A 38.97(12) . . ?
C8A Ir1A C9A 38.44(12) . . ?
C9A Ir1A S1A 96.71(8) . . ?
C9A Ir1A C6A 64.68(11) . . ?
C9A Ir1A C7A 64.57(11) . . ?
C10A Ir1A S1A 111.03(9) . . ?
C10A Ir1A C6A 39.32(12) . . ?
C10A Ir1A C7A 64.99(12) . . ?
C10A Ir1A C8A 64.96(11) . . ?
C10A Ir1A C9A 38.51(12) . . ?
C3A S1A Ir1A 97.80(9) . . ?
C2A O1A Ir1A 118.26(16) . . ?
C1A N1A C16A 120.7(3) . . ?
C5A N1A C1A 121.3(3) . . ?
C5A N1A C16A 118.0(3) . . ?
C18A N2A Ir1A 128.22(19) . . ?
C18A N2A C19A 106.6(2) . . ?
C19A N2A Ir1A 125.0(2) . . ?
C18A N3A C20A 107.2(3) . . ?
C18A N3A C21A 125.8(3) . . ?
C20A N3A C21A 127.0(3) . . ?
N1A C1A C2A 119.6(3) . . ?
N1A C1A C17A 120.2(3) . . ?
C2A C1A C17A 120.2(3) . . ?
O1A C2A C1A 118.7(2) . . ?
O1A C2A C3A 121.8(2) . . ?
C1A C2A C3A 119.5(2) . . ?
C2A C3A S1A 118.0(2) . . ?
C4A C3A S1A 123.8(2) . . ?
C4A C3A C2A 118.1(3) . . ?
C5A C4A C3A 120.2(3) . . ?
N1A C5A C4A 121.2(3) . . ?
C7A C6A Ir1A 71.38(16) . . ?
C7A C6A C10A 108.0(3) . . ?
C7A C6A C15A 126.6(4) . . ?
C10A C6A Ir1A 69.30(16) . . ?
C10A C6A C15A 125.4(4) . . ?
C15A C6A Ir1A 123.7(2) . . ?
C6A C7A Ir1A 70.52(16) . . ?
C6A C7A C8A 107.6(3) . . ?
C6A C7A C11A 126.7(3) . . ?
C8A C7A Ir1A 69.34(15) . . ?
C8A C7A C11A 125.7(3) . . ?
C11A C7A Ir1A 125.8(2) . . ?
C7A C8A Ir1A 71.69(16) . . ?
C7A C8A C12A 124.4(3) . . ?
C9A C8A Ir1A 71.02(16) . . ?
C9A C8A C7A 108.1(3) . . ?
C9A C8A C12A 127.2(3) . . ?
C12A C8A Ir1A 128.5(2) . . ?
C8A C9A Ir1A 70.54(16) . . ?
C8A C9A C10A 108.8(3) . . ?
C8A C9A C13A 124.9(3) . . ?
C10A C9A Ir1A 70.21(16) . . ?
C10A C9A C13A 126.4(3) . . ?
C13A C9A Ir1A 125.5(2) . . ?
C6A C10A Ir1A 71.37(16) . . ?
C6A C10A C14A 125.5(3) . . ?
C9A C10A Ir1A 71.28(16) . . ?
C9A C10A C6A 107.5(3) . . ?
C9A C10A C14A 126.8(3) . . ?
C14A C10A Ir1A 126.9(2) . . ?
N2A C18A N3A 110.9(3) . . ?
C20A C19A N2A 108.4(3) . . ?
C19A C20A N3A 106.8(3) . . ?
O1B Ir1B N2B 83.24(8) . . ?
O1B Ir1B C10B 125.7(6) . . ?
O1B Ir1B C6B1 96.3(5) . . ?
O1B Ir1B C7B1 98.1(7) . . ?
O1B Ir1B C8B1 132.2(7) . . ?
O1B Ir1B C9B1 160.6(7) . . ?
O1B Ir1B C5 102.4(6) . . ?
O1B Ir1B C6B2 94.3(6) . . ?
O1B Ir1B C7B2 119.6(6) . . ?
O1B Ir1B C8B2 156.6(5) . . ?
O1B Ir1B C9B2 138.9(7) . . ?
N2B Ir1B C10B 151.0(6) . . ?
N2B Ir1B C7B1 115.8(8) . . ?
N2B Ir1B C8B1 97.8(8) . . ?
N2B Ir1B C9B1 113.4(7) . . ?
N2B Ir1B C5 162.5(7) . . ?
N2B Ir1B C6B2 125.3(8) . . ?
N2B Ir1B C7B2 97.0(9) . . ?
N2B Ir1B C8B2 103.1(6) . . ?
N2B Ir1B C9B2 137.7(7) . . ?
C10B Ir1B C7B1 66.9(9) . . ?
C6B1 Ir1B N2B 154.0(7) . . ?
C6B1 Ir1B C10B 39.4(5) . . ?
C6B1 Ir1B C7B1 38.4(5) . . ?
C6B1 Ir1B C8B1 63.4(10) . . ?
C6B1 Ir1B C9B1 64.3(9) . . ?
C8B1 Ir1B C10B 65.7(9) . . ?
C8B1 Ir1B C7B1 38.7(5) . . ?
C9B1 Ir1B C10B 38.9(5) . . ?
C9B1 Ir1B C7B1 66.3(9) . . ?
C9B1 Ir1B C8B1 39.5(5) . . ?
C5 Ir1B C7B2 65.8(11) . . ?
C6B2 Ir1B C5 38.5(5) . . ?
C6B2 Ir1B C7B2 38.6(6) . . ?
C6B2 Ir1B C8B2 63.5(8) . . ?
C6B2 Ir1B C9B2 62.1(9) . . ?
C8B2 Ir1B C5 65.4(8) . . ?
C8B2 Ir1B C7B2 37.9(5) . . ?
C8B2 Ir1B C9B2 38.1(4) . . ?
C9B2 Ir1B C5 38.1(5) . . ?
C9B2 Ir1B C7B2 63.1(10) . . ?
C3B S1B Ir1B 97.99(10) . . ?
C2B O1B Ir1B 118.26(16) . . ?
C1B N1B C16B 120.6(3) . . ?
C5B N1B C1B 121.0(3) . . ?
C5B N1B C16B 118.4(3) . . ?
C18B N2B Ir1B 126.49(19) . . ?
C18B N2B C19B 106.2(2) . . ?
C19B N2B Ir1B 127.3(2) . . ?
C18B N3B C20B 107.0(3) . . ?
C18B N3B C21B 125.8(3) . . ?
C20B N3B C21B 127.1(3) . . ?
N1B C1B C2B 119.5(3) . . ?
N1B C1B C17B 120.5(3) . . ?
C2B C1B C17B 120.0(3) . . ?
O1B C2B C1B 118.5(3) . . ?
O1B C2B C3B 121.8(2) . . ?
C1B C2B C3B 119.7(3) . . ?
C2B C3B S1B 118.4(2) . . ?
C4B C3B S1B 123.8(3) . . ?
C4B C3B C2B 117.8(3) . . ?
C5B C4B C3B 119.9(3) . . ?
N1B C5B C4B 122.0(3) . . ?
N2B C18B N3B 111.0(3) . . ?
C20B C19B N2B 108.4(3) . . ?
C19B C20B N3B 107.3(3) . . ?
C14B C10B Ir1B 130.6(13) . . ?
C6B1 C10B Ir1B 69.2(12) . . ?
C6B1 C10B C14B 133(2) . . ?
C9B1 C10B Ir1B 70.3(14) . . ?
C9B1 C10B C14B 122(2) . . ?
C9B1 C10B C6B1 104.5(17) . . ?
C10B C6B1 Ir1B 71.3(12) . . ?
C10B C6B1 C15B 119(2) . . ?
C15B C6B1 Ir1B 125.0(16) . . ?
C7B1 C6B1 Ir1B 74.5(13) . . ?
C7B1 C6B1 C10B 114.1(16) . . ?
C7B1 C6B1 C15B 127(2) . . ?
C11B C7B1 Ir1B 124(2) . . ?
C6B1 C7B1 Ir1B 67.1(12) . . ?
C6B1 C7B1 C11B 122(2) . . ?
C6B1 C7B1 C8B1 102.3(17) . . ?
C8B1 C7B1 Ir1B 67.8(16) . . ?
C8B1 C7B1 C11B 135(2) . . ?
C12B C8B1 Ir1B 123(2) . . ?
C7B1 C8B1 Ir1B 73.4(15) . . ?
C7B1 C8B1 C12B 120(2) . . ?
C9B1 C8B1 Ir1B 70.2(14) . . ?
C9B1 C8B1 C12B 130(2) . . ?
C9B1 C8B1 C7B1 110.9(19) . . ?
C10B C9B1 Ir1B 70.8(14) . . ?
C10B C9B1 C13B 130(2) . . ?
C10B C9B1 C8B1 108(2) . . ?
C13B C9B1 Ir1B 128.2(16) . . ?
C8B1 C9B1 Ir1B 70.3(15) . . ?
C8B1 C9B1 C13B 122(2) . . ?
C1 C5 Ir1B 124.4(18) . . ?
C6B2 C5 Ir1B 68.2(12) . . ?
C6B2 C5 C1 127(2) . . ?
C6B2 C5 C9B2 102.4(15) . . ?
C9B2 C5 Ir1B 70.7(12) . . ?
C9B2 C5 C1 130(3) . . ?
C3 C6B2 Ir1B 123.9(18) . . ?
C5 C6B2 Ir1B 73.3(12) . . ?
C5 C6B2 C3 125(2) . . ?
C5 C6B2 C7B2 113.4(17) . . ?
C7B2 C6B2 Ir1B 74.1(16) . . ?
C7B2 C6B2 C3 121(2) . . ?
C6 C7B2 Ir1B 127(2) . . ?
C6B2 C7B2 Ir1B 67.2(15) . . ?
C6B2 C7B2 C6 130(2) . . ?
C8B2 C7B2 Ir1B 69.5(15) . . ?
C8B2 C7B2 C6 126(2) . . ?
C8B2 C7B2 C6B2 104(2) . . ?
C2 C8B2 Ir1B 127.3(12) . . ?
C7B2 C8B2 Ir1B 72.5(17) . . ?
C7B2 C8B2 C2 123(2) . . ?
C9B2 C8B2 Ir1B 71.3(12) . . ?
C9B2 C8B2 C2 129(2) . . ?
C9B2 C8B2 C7B2 107.9(19) . . ?
C4 C9B2 Ir1B 120.7(13) . . ?
C5 C9B2 Ir1B 71.2(12) . . ?
C5 C9B2 C4 127(2) . . ?
C8B2 C9B2 Ir1B 70.7(12) . . ?
C8B2 C9B2 C4 121(2) . . ?
C8B2 C9B2 C5 111.8(15) . . ?
F1A P1A F6A 89.6(2) . . ?
F2A P1A F1A 178.3(2) . . ?
F2A P1A F6A 91.4(2) . . ?
F3A P1A F1A 89.9(3) . . ?
F3A P1A F2A 91.4(2) . . ?
F3A P1A F4A 179.5(3) . . ?
F3A P1A F5A 92.1(3) . . ?
F3A P1A F6A 91.1(3) . . ?
F4A P1A F1A 89.6(2) . . ?
F4A P1A F2A 89.0(2) . . ?
F4A P1A F6A 89.1(2) . . ?
F5A P1A F1A 89.49(19) . . ?
F5A P1A F2A 89.42(18) . . ?
F5A P1A F4A 87.7(2) . . ?
F5A P1A F6A 176.7(3) . . ?
F1B P1B F2B 89.99(15) . . ?
F1B P1B F3B 177.47(18) . . ?
F1B P1B F5B 89.62(15) . . ?
F1B P1B F6B 89.26(15) . . ?
F2B P1B F3B 89.69(16) . . ?
F2B P1B F6B 88.91(15) . . ?
F3B P1B F6B 88.23(16) . . ?
F4B P1B F1B 91.94(18) . . ?
F4B P1B F2B 90.05(16) . . ?
F4B P1B F3B 90.56(19) . . ?
F4B P1B F5B 92.06(17) . . ?
F4B P1B F6B 178.41(18) . . ?
F5B P1B F2B 177.86(17) . . ?
F5B P1B F3B 90.61(15) . . ?
F5B P1B F6B 88.98(16) . . ?

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
Ir1A S1A C3A C2A -5.3(2) . . . . ?
Ir1A S1A C3A C4A 174.1(2) . . . . ?
Ir1A O1A C2A C1A -169.87(18) . . . . ?
Ir1A O1A C2A C3A 9.7(3) . . . . ?
Ir1A N2A C18A N3A 176.92(19) . . . . ?
Ir1A N2A C19A C20A -177.0(2) . . . . ?
Ir1A C6A C7A C8A 59.68(19) . . . . ?
Ir1A C6A C7A C11A -120.7(3) . . . . ?
Ir1A C6A C10A C9A -62.50(19) . . . . ?
Ir1A C6A C10A C14A 122.5(3) . . . . ?
Ir1A C7A C8A C9A 62.08(19) . . . . ?
Ir1A C7A C8A C12A -124.6(3) . . . . ?
Ir1A C8A C9A C10A 60.0(2) . . . . ?
Ir1A C8A C9A C13A -120.3(3) . . . . ?
Ir1A C9A C10A C6A 62.6(2) . . . . ?
Ir1A C9A C10A C14A -122.5(3) . . . . ?
S1A C3A C4A C5A -178.4(2) . . . . ?
O1A C2A C3A S1A -1.8(3) . . . . ?
O1A C2A C3A C4A 178.8(2) . . . . ?
N1A C1A C2A O1A -179.1(2) . . . . ?
N1A C1A C2A C3A 1.3(4) . . . . ?
N2A C19A C20A N3A -0.1(4) . . . . ?
C1A N1A C5A C4A -0.5(4) . . . . ?
C1A C2A C3A S1A 177.7(2) . . . . ?
C1A C2A C3A C4A -1.7(4) . . . . ?
C2A C3A C4A C5A 1.0(4) . . . . ?
C3A C4A C5A N1A 0.1(5) . . . . ?
C5A N1A C1A C2A -0.2(4) . . . . ?
C5A N1A C1A C17A 178.9(3) . . . . ?
C6A C7A C8A Ir1A -60.4(2) . . . . ?
C6A C7A C8A C9A 1.6(3) . . . . ?
C6A C7A C8A C12A 175.0(3) . . . . ?
C7A C6A C10A Ir1A 61.2(2) . . . . ?
C7A C6A C10A C9A -1.3(3) . . . . ?
C7A C6A C10A C14A -176.3(3) . . . . ?
C7A C8A C9A Ir1A -62.51(19) . . . . ?
C7A C8A C9A C10A -2.5(3) . . . . ?
C7A C8A C9A C13A 177.2(3) . . . . ?
C8A C9A C10A Ir1A -60.25(19) . . . . ?
C8A C9A C10A C6A 2.3(3) . . . . ?
C8A C9A C10A C14A 177.3(3) . . . . ?
C10A C6A C7A Ir1A -59.9(2) . . . . ?
C10A C6A C7A C8A -0.2(3) . . . . ?
C10A C6A C7A C11A 179.4(3) . . . . ?
C11A C7A C8A Ir1A 119.9(3) . . . . ?
C11A C7A C8A C9A -178.0(3) . . . . ?
C11A C7A C8A C12A -4.7(5) . . . . ?
C12A C8A C9A Ir1A 124.4(3) . . . . ?
C12A C8A C9A C10A -175.6(3) . . . . ?
C12A C8A C9A C13A 4.1(5) . . . . ?
C13A C9A C10A Ir1A 120.1(3) . . . . ?
C13A C9A C10A C6A -177.4(3) . . . . ?
C13A C9A C10A C14A -2.4(5) . . . . ?
C15A C6A C7A Ir1A 118.7(3) . . . . ?
C15A C6A C7A C8A 178.4(3) . . . . ?
C15A C6A C7A C11A -2.0(5) . . . . ?
C15A C6A C10A Ir1A -117.4(3) . . . . ?
C15A C6A C10A C9A -179.9(3) . . . . ?
C15A C6A C10A C14A 5.1(5) . . . . ?
C16A N1A C1A C2A -178.7(3) . . . . ?
C16A N1A C1A C17A 0.4(4) . . . . ?
C16A N1A C5A C4A 178.1(3) . . . . ?
C17A C1A C2A O1A 1.8(4) . . . . ?
C17A C1A C2A C3A -177.8(3) . . . . ?
C18A N2A C19A C20A 0.0(4) . . . . ?
C18A N3A C20A C19A 0.1(4) . . . . ?
C19A N2A C18A N3A 0.1(3) . . . . ?
C20A N3A C18A N2A -0.1(4) . . . . ?
C21A N3A C18A N2A 177.5(3) . . . . ?
C21A N3A C20A C19A -177.4(3) . . . . ?
Ir1B S1B C3B C2B -0.2(2) . . . . ?
Ir1B S1B C3B C4B 179.3(2) . . . . ?
Ir1B O1B C2B C1B -179.03(18) . . . . ?
Ir1B O1B C2B C3B 0.2(3) . . . . ?
Ir1B N2B C18B N3B 179.90(18) . . . . ?
Ir1B N2B C19B C20B 180.0(2) . . . . ?
Ir1B C10B C6B1 C15B -120(2) . . . . ?
Ir1B C10B C6B1 C7B1 62.6(18) . . . . ?
Ir1B C10B C9B1 C13B 124(2) . . . . ?
Ir1B C10B C9B1 C8B1 -60.7(18) . . . . ?
Ir1B C6B1 C7B1 C11B -117(3) . . . . ?
Ir1B C6B1 C7B1 C8B1 59(2) . . . . ?
Ir1B C7B1 C8B1 C12B -119(3) . . . . ?
Ir1B C7B1 C8B1 C9B1 61(2) . . . . ?
Ir1B C8B1 C9B1 C10B 61.0(16) . . . . ?
Ir1B C8B1 C9B1 C13B -124(2) . . . . ?
Ir1B C5 C6B2 C3 -120(3) . . . . ?
Ir1B C5 C6B2 C7B2 64(2) . . . . ?
Ir1B C5 C9B2 C4 115(2) . . . . ?
Ir1B C5 C9B2 C8B2 -59.1(16) . . . . ?
Ir1B C6B2 C7B2 C6 -119(4) . . . . ?
Ir1B C6B2 C7B2 C8B2 60(2) . . . . ?
Ir1B C7B2 C8B2 C2 -123.5(18) . . . . ?
Ir1B C7B2 C8B2 C9B2 62.9(16) . . . . ?
Ir1B C8B2 C9B2 C4 -114.9(19) . . . . ?
Ir1B C8B2 C9B2 C5 59.5(16) . . . . ?
S1B C3B C4B C5B 179.4(2) . . . . ?
O1B C2B C3B S1B 0.1(3) . . . . ?
O1B C2B C3B C4B -179.5(2) . . . . ?
N1B C1B C2B O1B -178.7(2) . . . . ?
N1B C1B C2B C3B 2.0(4) . . . . ?
N2B C19B C20B N3B 0.2(4) . . . . ?
C1B N1B C5B C4B 1.1(5) . . . . ?
C1B C2B C3B S1B 179.3(2) . . . . ?
C1B C2B C3B C4B -0.3(4) . . . . ?
C2B C3B C4B C5B -1.1(4) . . . . ?
C3B C4B C5B N1B 0.7(5) . . . . ?
C5B N1B C1B C2B -2.5(4) . . . . ?
C5B N1B C1B C17B 176.7(3) . . . . ?
C16B N1B C1B C2B 176.9(3) . . . . ?
C16B N1B C1B C17B -3.9(4) . . . . ?
C16B N1B C5B C4B -178.3(3) . . . . ?
C17B C1B C2B O1B 2.1(4) . . . . ?
C17B C1B C2B C3B -177.2(3) . . . . ?
C18B N2B C19B C20B -0.1(3) . . . . ?
C18B N3B C20B C19B -0.2(4) . . . . ?
C19B N2B C18B N3B 0.0(3) . . . . ?
C20B N3B C18B N2B 0.1(3) . . . . ?
C21B N3B C18B N2B 178.4(3) . . . . ?
C21B N3B C20B C19B -178.5(3) . . . . ?
C10B C6B1 C7B1 Ir1B -60.7(17) . . . . ?
C10B C6B1 C7B1 C11B -178(2) . . . . ?
C10B C6B1 C7B1 C8B1 -1(3) . . . . ?
C11B C7B1 C8B1 Ir1B 116(3) . . . . ?
C11B C7B1 C8B1 C12B -3(5) . . . . ?
C11B C7B1 C8B1 C9B1 177(3) . . . . ?
C12B C8B1 C9B1 Ir1B 117(3) . . . . ?
C12B C8B1 C9B1 C10B 178(3) . . . . ?
C12B C8B1 C9B1 C13B -6(4) . . . . ?
C14B C10B C6B1 Ir1B 127(2) . . . . ?
C14B C10B C6B1 C15B 6(4) . . . . ?
C14B C10B C6B1 C7B1 -171(2) . . . . ?
C14B C10B C9B1 Ir1B -126(2) . . . . ?
C14B C10B C9B1 C13B -2(4) . . . . ?
C14B C10B C9B1 C8B1 173(2) . . . . ?
C15B C6B1 C7B1 Ir1B 122(2) . . . . ?
C15B C6B1 C7B1 C11B 6(4) . . . . ?
C15B C6B1 C7B1 C8B1 -178(3) . . . . ?
C6B1 C10B C9B1 Ir1B 61.2(14) . . . . ?
C6B1 C10B C9B1 C13B -174(2) . . . . ?
C6B1 C10B C9B1 C8B1 1(2) . . . . ?
C6B1 C7B1 C8B1 Ir1B -58.8(17) . . . . ?
C6B1 C7B1 C8B1 C12B -178(3) . . . . ?
C6B1 C7B1 C8B1 C9B1 2(3) . . . . ?
C7B1 C8B1 C9B1 Ir1B -63(2) . . . . ?
C7B1 C8B1 C9B1 C10B -2(3) . . . . ?
C7B1 C8B1 C9B1 C13B 174(2) . . . . ?
C9B1 C10B C6B1 Ir1B -61.9(16) . . . . ?
C9B1 C10B C6B1 C15B 178(2) . . . . ?
C9B1 C10B C6B1 C7B1 1(3) . . . . ?
C1 C5 C6B2 Ir1B 117(3) . . . . ?
C1 C5 C6B2 C3 -3(4) . . . . ?
C1 C5 C6B2 C7B2 -179(3) . . . . ?
C1 C5 C9B2 Ir1B -119(3) . . . . ?
C1 C5 C9B2 C4 -4(4) . . . . ?
C1 C5 C9B2 C8B2 -178(2) . . . . ?
C2 C8B2 C9B2 Ir1B 123.3(18) . . . . ?
C2 C8B2 C9B2 C4 8(3) . . . . ?
C2 C8B2 C9B2 C5 -177.3(18) . . . . ?
C3 C6B2 C7B2 Ir1B 120(2) . . . . ?
C3 C6B2 C7B2 C6 1(5) . . . . ?
C3 C6B2 C7B2 C8B2 -179(2) . . . . ?
C5 C6B2 C7B2 Ir1B -63.4(19) . . . . ?
C5 C6B2 C7B2 C6 177(3) . . . . ?
C5 C6B2 C7B2 C8B2 -3(3) . . . . ?
C6 C7B2 C8B2 Ir1B 121(4) . . . . ?
C6 C7B2 C8B2 C2 -2(5) . . . . ?
C6 C7B2 C8B2 C9B2 -176(3) . . . . ?
C6B2 C5 C9B2 Ir1B 61.3(15) . . . . ?
C6B2 C5 C9B2 C4 176(2) . . . . ?
C6B2 C5 C9B2 C8B2 2(3) . . . . ?
C6B2 C7B2 C8B2 Ir1B -59(2) . . . . ?
C6B2 C7B2 C8B2 C2 178(2) . . . . ?
C6B2 C7B2 C8B2 C9B2 4(3) . . . . ?
C7B2 C8B2 C9B2 Ir1B -64(2) . . . . ?
C7B2 C8B2 C9B2 C4 -179(2) . . . . ?
C7B2 C8B2 C9B2 C5 -4(3) . . . . ?
C9B2 C5 C6B2 Ir1B -63.1(15) . . . . ?
C9B2 C5 C6B2 C3 177(2) . . . . ?
C9B2 C5 C6B2 C7B2 1(3) . . . . ?

