# Supplementary Information (SI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2024

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

data_rhpncod_1
_database_code_depnum_ccdc_archive 'CCDC 2206834'
loop_
_audit_author_name
_audit_author_address
'Van Do'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
vando@usc.edu
travisw@usc.edu
_chemical_name_common            ?
_chemical_name_systematic        RhPNCOD
_chemical_formula_moiety         '0.5(C22 H36 N P Rh), 0.5(C F3 O3 S)'
_chemical_formula_sum            'C23 H36 F3 N O3 P Rh S'
_chemical_formula_weight         597.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'RH P N C H F S O'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8927(3)
_cell_length_b                   10.3448(3)
_cell_length_c                   14.8521(3)
_cell_angle_alpha                109.951(2)
_cell_angle_beta                 100.254(2)
_cell_angle_gamma                94.693(2)
_cell_volume                     1248.68(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34796
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.1800
_cell_measurement_theta_min      2.9400
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -4 0.1079
-5 -5 -3 0.1214
-5 0 -1 0.0857
0 0 -1 0.0924
-1 -5 -1 0.1321
1 -1 0 0.1074
-5 4 0 0.1144
0 5 2 0.1222
5 0 2 0.0908
-2 3 5 0.0642
-4 0 5 0.0454
2 -2 5 0.0333
2 2 5 0.0448
2 0 5 0.0293

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Layered with DCM and Toluene'
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.138
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0008 0.9950 -4.0927 0.1847 -0.0738 -0.0288
-4.9680 -5.0337 -2.9791 0.0654 0.3350 -0.5728
-4.9859 -0.0292 -1.0005 0.0739 0.3863 -0.1583
0.0015 -0.0025 -0.9976 0.0421 -0.0014 -0.0305
-0.9811 -5.0073 -0.9817 -0.0442 0.0277 -0.4095
1.0012 -0.9958 -0.4949 -0.0038 -0.0880 -0.0604
-4.9993 3.9729 -0.0161 0.1059 0.4265 0.1550
-0.0179 5.0045 1.9787 0.0084 0.0513 0.4145
4.9844 0.0317 1.9980 -0.1160 -0.3849 0.1888
-2.0115 3.0015 4.9768 -0.1421 0.1914 0.3135
-3.9976 -0.0089 4.9855 -0.1849 0.3174 0.0503
1.9933 -1.9766 4.9956 -0.2602 -0.1673 0.0623
1.9814 2.0230 4.9824 -0.1861 -0.1285 0.3451
1.9873 0.0232 4.9890 -0.2231 -0.1479 0.2037

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.241
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  10.00   0.50    7.50    --  -10.36 -73.00 -65.00  184
  2  ω     -9.00  83.00   0.50    7.50    --   10.99  73.00  62.00  184
  3  ω    -61.00  31.00   0.50    7.50    --   10.99 -73.00 -65.00  184
  4  ω    -32.00  25.00   0.50    7.50    --  -10.36  77.00 -90.00  114
  5  ω    -25.00  11.00   0.50    7.50    --  -10.36 -77.00  90.00   72
  6  ω     -7.00  22.00   0.50    7.50    --  -10.36 -99.00-120.00   58
  7  ω     -7.00  22.00   0.50    7.50    --  -10.36 -99.00 150.00   58
  8  ω     -3.00  60.00   0.50    7.50    --   10.99  57.00-120.00  126
  9  ω    -11.00  25.00   0.50    7.50    --   10.99  77.00-150.00   72
 10  ω    -11.00  25.00   0.50    7.50    --   10.99  77.00  90.00   72
 11  ω     -7.00  43.00   0.50    7.50    --   10.99 -99.00 -30.00  100
 12  ω     -7.00  43.00   0.50    7.50    --   10.99 -99.00  60.00  100
 13  ω     -7.00  43.00   0.50    7.50    --   10.99 -99.00-180.00  100
 14  ω    -32.00  -7.00   0.50    7.50    --  -10.36  77.00 150.00   50
 15  ω    -24.00  60.00   0.50    7.50    --  -10.36  57.00  60.00  168
 16  ω    -54.00 -29.00   0.50   10.00    --   -4.28 -73.00 -65.00   50
 17  ω    -11.00  14.00   0.50   10.00    --   10.99  77.00-180.00   50
 18  ω    -60.00 -35.00   0.50   10.00    --  -10.36 -73.00 -65.00   50
 19  ω      1.00  26.00   0.50   10.00    --   10.99-109.00 -57.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064537000
_diffrn_orient_matrix_UB_12      0.0183638000
_diffrn_orient_matrix_UB_13      -0.0422350000
_diffrn_orient_matrix_UB_21      -0.0777963000
_diffrn_orient_matrix_UB_22      0.0094620000
_diffrn_orient_matrix_UB_23      0.0013048000
_diffrn_orient_matrix_UB_31      0.0252276000
_diffrn_orient_matrix_UB_32      0.0708769000
_diffrn_orient_matrix_UB_33      0.0304478000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7730
_reflns_number_total             8380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.083
_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)+(0.0525P)²+0.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0884
_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:
 C18(H18), C15(H15), C22(H22), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C16(H16A,H16B), C6(H6A,H6B), C17(H17A,H17B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C1(H1), C2(H2)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_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
Rh1 Rh 0.46860(2) 0.84779(2) 0.68710(2) 0.00928(5) Uani 1 1 d . . . . .
P1 P 0.55645(5) 0.71827(4) 0.77989(3) 0.01032(8) Uani 1 1 d . . . . .
N1 N 0.61081(15) 0.73174(13) 0.59649(9) 0.0116(2) Uani 1 1 d . . . . .
C20 C 0.4133(2) 1.14710(17) 0.69584(12) 0.0170(3) Uani 1 1 d . . . . .
H20A H 0.304308 1.155522 0.672733 0.020 Uiso 1 1 calc R U . . .
H20B H 0.479673 1.229831 0.697434 0.020 Uiso 1 1 calc R U . . .
C9 C 0.8603(2) 0.6858(2) 0.86659(14) 0.0247(4) Uani 1 1 d . . . . .
H9A H 0.964048 0.732553 0.904845 0.037 Uiso 1 1 calc R U . . .
H9B H 0.867209 0.624750 0.800971 0.037 Uiso 1 1 calc R U . . .
H9C H 0.814973 0.630377 0.899769 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2908(2) 0.54937(19) 0.76583(13) 0.0232(4) Uani 1 1 d . . . . .
H14A H 0.319811 0.463172 0.724348 0.035 Uiso 1 1 calc R U . . .
H14B H 0.250680 0.601517 0.725162 0.035 Uiso 1 1 calc R U . . .
H14C H 0.210897 0.526739 0.798112 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7488(2) 0.89253(19) 0.96038(12) 0.0219(3) Uani 1 1 d . . . . .
H10A H 0.709325 0.837480 0.995728 0.033 Uiso 1 1 calc R U . . .
H10B H 0.679108 0.959168 0.954282 0.033 Uiso 1 1 calc R U . . .
H10C H 0.852138 0.943014 0.996686 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4337(2) 0.63832(16) 0.84411(11) 0.0156(3) Uani 1 1 d . . . . .
C18 C 0.34802(18) 0.90131(16) 0.56265(11) 0.0129(3) Uani 1 1 d . . . . .
H18 H 0.375217 0.852148 0.498352 0.015 Uiso 1 1 calc R U . . .
C15 C 0.26292(18) 0.90193(16) 0.73864(11) 0.0136(3) Uani 1 1 d . . . . .
H15 H 0.220926 0.838124 0.768944 0.016 Uiso 1 1 calc R U . . .
C13 C 0.3772(2) 0.75006(18) 0.92427(12) 0.0194(3) Uani 1 1 d . . . . .
H13A H 0.466529 0.811154 0.973443 0.029 Uiso 1 1 calc R U . . .
H13B H 0.313574 0.704822 0.955871 0.029 Uiso 1 1 calc R U . . .
H13C H 0.315478 0.805244 0.894449 0.029 Uiso 1 1 calc R U . . .
C22 C 0.39174(18) 0.99970(16) 0.80089(11) 0.0137(3) Uani 1 1 d . . . . .
H22 H 0.422668 0.992238 0.866831 0.016 Uiso 1 1 calc R U . . .
C16 C 0.14128(19) 0.92883(18) 0.66396(12) 0.0174(3) Uani 1 1 d . . . . .
H16A H 0.134643 1.029545 0.686533 0.021 Uiso 1 1 calc R U . . .
H16B H 0.039364 0.878536 0.660199 0.021 Uiso 1 1 calc R U . . .
C6 C 0.58151(19) 0.56497(15) 0.67760(11) 0.0132(3) Uani 1 1 d . . . . .
H6A H 0.649420 0.508445 0.703286 0.016 Uiso 1 1 calc R U . . .
H6B H 0.480025 0.506321 0.642771 0.016 Uiso 1 1 calc R U . . .
C17 C 0.17671(18) 0.88239(18) 0.56085(12) 0.0167(3) Uani 1 1 d . . . . .
H17A H 0.132722 0.782982 0.525079 0.020 Uiso 1 1 calc R U . . .
H17B H 0.125082 0.936520 0.524290 0.020 Uiso 1 1 calc R U . . .
C4 C 0.75744(19) 0.54184(17) 0.55913(12) 0.0164(3) Uani 1 1 d . . . . .
H4 H 0.783915 0.459177 0.567970 0.020 Uiso 1 1 calc R U . . .
C3 C 0.82277(19) 0.59260(19) 0.49708(12) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.894413 0.544937 0.462900 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8359(2) 0.8839(2) 0.80888(13) 0.0237(4) Uani 1 1 d . . . . .
H8A H 0.936303 0.933275 0.851238 0.036 Uiso 1 1 calc R U . . .
H8B H 0.769820 0.951469 0.799260 0.036 Uiso 1 1 calc R U . . .
H8C H 0.851034 0.823302 0.745181 0.036 Uiso 1 1 calc R U . . .
C1 C 0.67630(18) 0.77927(16) 0.53581(11) 0.0134(3) Uani 1 1 d . . . . .
H1 H 0.648173 0.861677 0.527294 0.016 Uiso 1 1 calc R U . . .
C21 C 0.4359(2) 1.14346(16) 0.80050(12) 0.0173(3) Uani 1 1 d . . . . .
H21A H 0.545716 1.177713 0.834616 0.021 Uiso 1 1 calc R U . . .
H21B H 0.372529 1.207246 0.837585 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5174(3) 0.54415(19) 0.88958(14) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.561020 0.477772 0.840250 0.038 Uiso 1 1 calc R U . . .
H12B H 0.443850 0.493279 0.912226 0.038 Uiso 1 1 calc R U . . .
H12C H 0.600785 0.601157 0.945359 0.038 Uiso 1 1 calc R U . . .
C2 C 0.78218(18) 0.71345(18) 0.48568(11) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.826270 0.750456 0.444191 0.019 Uiso 1 1 calc R U . . .
C19 C 0.45354(18) 1.01678(16) 0.62458(11) 0.0133(3) Uani 1 1 d . . . . .
H19 H 0.544648 1.034733 0.597227 0.016 Uiso 1 1 calc R U . . .
C5 C 0.65257(18) 0.61400(16) 0.60814(10) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.75814(19) 0.79515(16) 0.85751(11) 0.0145(3) Uani 1 1 d . . . . .
S1 S 0.89499(5) 0.24156(4) 0.71090(3) 0.01464(8) Uani 1 1 d . . . . .
F1 F 1.06311(17) 0.21343(14) 0.86562(9) 0.0377(3) Uani 1 1 d . . . . .
F2 F 0.84325(17) 0.27344(18) 0.88601(9) 0.0461(4) Uani 1 1 d . . . . .
F3 F 1.02701(15) 0.42420(12) 0.88746(8) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.83152(15) 0.09643(13) 0.67808(9) 0.0210(2) Uani 1 1 d . . . . .
O2 O 1.03714(17) 0.26942(16) 0.68205(10) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.7830(2) 0.33136(16) 0.70136(12) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.9601(2) 0.29115(19) 0.84402(13) 0.0203(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 P1 2.3136(4) . ?
Rh1 N1 2.1456(13) . ?
Rh1 C18 2.2277(15) . ?
Rh1 C15 2.1490(15) . ?
Rh1 C22 2.1371(15) . ?
Rh1 C19 2.2445(15) . ?
P1 C11 1.8830(16) . ?
P1 C6 1.8458(15) . ?
P1 C7 1.8930(16) . ?
N1 C1 1.3548(19) . ?
N1 C5 1.359(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.545(2) . ?
C20 C19 1.519(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.533(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.538(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C7 1.538(2) . ?
C11 C13 1.541(2) . ?
C11 C12 1.532(3) . ?
C18 H18 1.0000 . ?
C18 C17 1.514(2) . ?
C18 C19 1.383(2) . ?
C15 H15 1.0000 . ?
C15 C22 1.409(2) . ?
C15 C16 1.520(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C21 1.509(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.539(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.503(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.390(2) . ?
C4 C5 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.539(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2 0.9500 . ?
C19 H19 1.0000 . ?
S1 O1 1.4402(13) . ?
S1 O2 1.4429(14) . ?
S1 O3 1.4373(15) . ?
S1 C23 1.8327(18) . ?
F1 C23 1.334(2) . ?
F2 C23 1.334(2) . ?
F3 C23 1.337(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
N1 Rh1 P1 80.92(4) . . ?
N1 Rh1 C18 90.48(5) . . ?
N1 Rh1 C15 158.59(6) . . ?
N1 Rh1 C19 97.32(5) . . ?
C18 Rh1 P1 160.72(4) . . ?
C18 Rh1 C19 36.03(6) . . ?
C15 Rh1 P1 100.80(4) . . ?
C15 Rh1 C18 81.09(6) . . ?
C15 Rh1 C19 87.41(6) . . ?
C22 Rh1 P1 96.03(4) . . ?
C22 Rh1 N1 163.01(6) . . ?
C22 Rh1 C18 97.03(6) . . ?
C22 Rh1 C15 38.38(6) . . ?
C22 Rh1 C19 80.38(6) . . ?
C19 Rh1 P1 161.96(4) . . ?
C11 P1 Rh1 124.44(6) . . ?
C11 P1 C7 112.03(7) . . ?
C6 P1 Rh1 97.25(5) . . ?
C6 P1 C11 102.50(7) . . ?
C6 P1 C7 105.26(7) . . ?
C7 P1 Rh1 111.75(5) . . ?
C1 N1 Rh1 122.56(10) . . ?
C1 N1 C5 117.76(13) . . ?
C5 N1 Rh1 119.22(10) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.46(13) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C14 C11 P1 106.70(11) . . ?
C14 C11 C13 107.89(15) . . ?
C13 C11 P1 111.72(11) . . ?
C12 C11 P1 112.72(13) . . ?
C12 C11 C14 108.48(14) . . ?
C12 C11 C13 109.15(13) . . ?
Rh1 C18 H18 114.6 . . ?
C17 C18 Rh1 107.27(10) . . ?
C17 C18 H18 114.6 . . ?
C19 C18 Rh1 72.65(9) . . ?
C19 C18 H18 114.6 . . ?
C19 C18 C17 124.88(14) . . ?
Rh1 C15 H15 113.6 . . ?
C22 C15 Rh1 70.35(9) . . ?
C22 C15 H15 113.6 . . ?
C22 C15 C16 124.74(15) . . ?
C16 C15 Rh1 113.50(10) . . ?
C16 C15 H15 113.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Rh1 C22 H22 113.8 . . ?
C15 C22 Rh1 71.27(9) . . ?
C15 C22 H22 113.8 . . ?
C15 C22 C21 125.89(14) . . ?
C21 C22 Rh1 110.28(10) . . ?
C21 C22 H22 113.8 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 C17 112.75(13) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
P1 C6 H6A 109.9 . . ?
P1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 P1 108.78(10) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C18 C17 C16 113.26(13) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.03(15) . . ?
C5 C4 H4 120.5 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.24(15) . . ?
C2 C3 H3 120.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.08(15) . . ?
C2 C1 H1 118.5 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 C20 112.87(13) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.79(15) . . ?
C1 C2 H2 120.6 . . ?
Rh1 C19 H19 113.8 . . ?
C20 C19 Rh1 111.51(10) . . ?
C20 C19 H19 113.8 . . ?
C18 C19 Rh1 71.32(9) . . ?
C18 C19 C20 125.07(14) . . ?
C18 C19 H19 113.8 . . ?
N1 C5 C6 116.91(13) . . ?
N1 C5 C4 122.10(14) . . ?
C4 C5 C6 120.99(14) . . ?
C9 C7 P1 113.80(12) . . ?
C9 C7 C10 109.65(14) . . ?
C9 C7 C8 108.07(15) . . ?
C10 C7 P1 109.89(12) . . ?
C10 C7 C8 107.61(14) . . ?
C8 C7 P1 107.61(11) . . ?
O1 S1 O2 114.86(9) . . ?
O1 S1 C23 103.57(8) . . ?
O2 S1 C23 102.09(8) . . ?
O3 S1 O1 114.60(9) . . ?
O3 S1 O2 115.63(11) . . ?
O3 S1 C23 103.60(9) . . ?
F1 C23 S1 111.16(13) . . ?
F1 C23 F2 106.66(16) . . ?
F1 C23 F3 107.34(15) . . ?
F2 C23 S1 111.73(13) . . ?
F2 C23 F3 107.66(15) . . ?
F3 C23 S1 112.02(12) . . ?

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 P1 C11 C14 54.16(13) . . . . ?
Rh1 P1 C11 C13 -63.53(13) . . . . ?
Rh1 P1 C11 C12 173.14(10) . . . . ?
Rh1 P1 C6 C5 41.80(11) . . . . ?
Rh1 P1 C7 C9 -142.88(11) . . . . ?
Rh1 P1 C7 C10 93.72(11) . . . . ?
Rh1 P1 C7 C8 -23.17(13) . . . . ?
Rh1 N1 C1 C2 172.31(11) . . . . ?
Rh1 N1 C5 C6 6.20(18) . . . . ?
Rh1 N1 C5 C4 -173.20(12) . . . . ?
Rh1 C18 C17 C16 38.02(16) . . . . ?
Rh1 C18 C19 C20 -103.63(14) . . . . ?
Rh1 C15 C22 C21 101.91(15) . . . . ?
Rh1 C15 C16 C17 11.92(17) . . . . ?
Rh1 C22 C21 C20 40.70(17) . . . . ?
P1 C6 C5 N1 -34.59(17) . . . . ?
P1 C6 C5 C4 144.82(13) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
C11 P1 C6 C5 169.55(11) . . . . ?
C11 P1 C7 C9 72.21(14) . . . . ?
C11 P1 C7 C10 -51.18(13) . . . . ?
C11 P1 C7 C8 -168.07(12) . . . . ?
C15 C22 C21 C20 -40.4(2) . . . . ?
C15 C16 C17 C18 -34.1(2) . . . . ?
C22 C15 C16 C17 93.60(18) . . . . ?
C16 C15 C22 Rh1 -105.52(14) . . . . ?
C16 C15 C22 C21 -3.6(2) . . . . ?
C6 P1 C11 C14 -53.83(13) . . . . ?
C6 P1 C11 C13 -171.52(12) . . . . ?
C6 P1 C11 C12 65.15(13) . . . . ?
C6 P1 C7 C9 -38.42(14) . . . . ?
C6 P1 C7 C10 -161.82(11) . . . . ?
C6 P1 C7 C8 81.29(13) . . . . ?
C17 C18 C19 Rh1 99.29(14) . . . . ?
C17 C18 C19 C20 -4.3(2) . . . . ?
C4 C3 C2 C1 -0.7(2) . . . . ?
C3 C4 C5 N1 0.7(2) . . . . ?
C3 C4 C5 C6 -178.68(15) . . . . ?
C1 N1 C5 C6 178.58(13) . . . . ?
C1 N1 C5 C4 -0.8(2) . . . . ?
C21 C20 C19 Rh1 15.09(16) . . . . ?
C21 C20 C19 C18 96.82(18) . . . . ?
C19 C20 C21 C22 -36.70(19) . . . . ?
C19 C18 C17 C16 -42.5(2) . . . . ?
C5 N1 C1 C2 0.2(2) . . . . ?
C5 C4 C3 C2 0.1(2) . . . . ?
C7 P1 C11 C14 -166.19(12) . . . . ?
C7 P1 C11 C13 76.12(13) . . . . ?
C7 P1 C11 C12 -47.22(14) . . . . ?
C7 P1 C6 C5 -73.15(12) . . . . ?
O1 S1 C23 F1 58.35(14) . . . . ?
O1 S1 C23 F2 -60.68(16) . . . . ?
O1 S1 C23 F3 178.44(12) . . . . ?
O2 S1 C23 F1 -61.26(15) . . . . ?
O2 S1 C23 F2 179.72(15) . . . . ?
O2 S1 C23 F3 58.83(15) . . . . ?
O3 S1 C23 F1 178.28(14) . . . . ?
O3 S1 C23 F2 59.26(17) . . . . ?
O3 S1 C23 F3 -61.63(15) . . . . ?

_olex2_date_sample_completion    2022-02-01
_olex2_date_sample_data_collection 2022-02-01
_olex2_date_sample_submission    2022-02-01
_olex2_exptl_crystal_mounting_method 'mounted on MiTiGen 50um'
_olex2_submission_original_sample_id RhPNCOD
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.567
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# 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_arr-189-rucnmes_auto
_database_code_depnum_ccdc_archive 'CCDC 2354122'
loop_
_audit_author_name
_audit_author_address
'Rander AR. Do VK'
;University of Southern California
United States of America
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
rander@usc.edu
_chemical_name_common            ?
_chemical_name_systematic        
'Chloro[ 2-((3-mesityl-2H-1l4,3l4-imidazol-1-yl)methyl)pyridine- N1 C2)=3 p-cymene] Ruthenium (III)'
_chemical_formula_moiety         '2(C28 H33 Cl N3 Ru), 2(C F3 O3 S)'
_chemical_formula_sum            'C58 H66 Cl2 F6 N6 O6 Ru2 S2'
_chemical_formula_weight         1394.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H33 N3 Cl Ru'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4987(2)
_cell_length_b                   13.8436(2)
_cell_length_c                   29.3646(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.5070(10)
_cell_angle_gamma                90
_cell_volume                     5893.66(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71868
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.6460
_cell_measurement_theta_min      2.7950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2848
_exptl_crystal_preparation       
'Recrystallized from slow diffusion of hexanes and dichloromethane.'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            134659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.472
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  14.00   0.50   10.44    --   -7.50 -77.00  60.00   78
  2  ω    -60.00   7.00   0.50   10.44    --   -7.50 -57.00-180.00  134
  3  ω    -38.00   9.00   0.50   10.44    --   -7.50  95.00  30.84   94
  4  ω     -6.00  60.00   0.50   10.44    --    8.12  57.00-150.00  132
  5  ω    -63.00  66.00   0.50   10.44    --    8.12   0.00 -30.00  258
  6  ω    -38.00 -13.00   0.50   10.44    --   -7.50  95.00 121.01   50
  7  ω    -80.00   4.00   0.50   10.44    --   -7.50 -38.00 -90.00  168
  8  ω     -6.00  60.00   0.50   10.44    --    8.12  57.00  90.00  132
  9  ω     -7.00  39.00   0.50   10.44    --    8.12 -99.00 -60.00   92
 10  ω    -25.00  30.00   0.50   10.44    --    8.12 -77.00-120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0004956000
_diffrn_orient_matrix_UB_12      0.0502265000
_diffrn_orient_matrix_UB_13      -0.0047877000
_diffrn_orient_matrix_UB_21      0.0061677000
_diffrn_orient_matrix_UB_22      -0.0099960000
_diffrn_orient_matrix_UB_23      -0.0234569000
_diffrn_orient_matrix_UB_31      -0.0485479000
_diffrn_orient_matrix_UB_32      -0.0017509000
_diffrn_orient_matrix_UB_33      -0.0031403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15988
_reflns_number_total             18833
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.080
_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     751
_refine_ls_number_reflns         18833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.038
_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)+(0.0213P)²+4.4919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0635
_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:
 C26(H26), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C31(H31), C37(H37), C38(H38), C39(H39),
  C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,H33B,
 H33C), C36(H36A,H36B,H36C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C)
;
_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 0.29789(2) -0.09898(2) 0.32593(2) 0.00923(3) Uani 1 1 d . . . . .
Cl1 Cl 0.44547(2) -0.15259(3) 0.35413(2) 0.01531(7) Uani 1 1 d . . . . .
N1 N 0.37965(8) 0.00029(9) 0.28877(4) 0.0118(2) Uani 1 1 d . . . . .
N2 N 0.30829(8) 0.09846(9) 0.36821(4) 0.0122(2) Uani 1 1 d . . . . .
N3 N 0.29373(8) -0.00048(9) 0.42372(4) 0.0122(2) Uani 1 1 d . . . . .
C1 C 0.43794(10) -0.10340(12) 0.47245(6) 0.0202(3) Uani 1 1 d . . . . .
H1A H 0.473098 -0.126401 0.498958 0.030 Uiso 1 1 calc R U . . .
H1B H 0.446024 -0.033431 0.469337 0.030 Uiso 1 1 calc R U . . .
H1C H 0.460219 -0.135674 0.444952 0.030 Uiso 1 1 calc R U . . .
C2 C 0.33743(10) -0.12592(11) 0.47872(5) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.31009(11) -0.19510(11) 0.51024(5) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.356020 -0.228419 0.527337 0.022 Uiso 1 1 calc R U . . .
C4 C 0.21781(11) -0.21709(12) 0.51754(5) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.19020(13) -0.29200(14) 0.55220(6) 0.0295(4) Uani 1 1 d . . . . .
H5A H 0.238279 -0.341565 0.554429 0.044 Uiso 1 1 calc R U . . .
H5B H 0.131891 -0.322017 0.542734 0.044 Uiso 1 1 calc R U . . .
H5C H 0.182490 -0.261036 0.581936 0.044 Uiso 1 1 calc R U . . .
C6 C 0.15126(10) -0.16675(12) 0.49267(5) 0.0183(3) Uani 1 1 d . . . . .
H6 H 0.087948 -0.180666 0.497550 0.022 Uiso 1 1 calc R U . . .
C7 C 0.17486(10) -0.09636(11) 0.46072(5) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.09914(10) -0.04098(12) 0.43664(5) 0.0172(3) Uani 1 1 d . . . . .
H8A H 0.065515 -0.084421 0.416031 0.026 Uiso 1 1 calc R U . . .
H8B H 0.126196 0.011963 0.419086 0.026 Uiso 1 1 calc R U . . .
H8C H 0.056557 -0.014534 0.459178 0.026 Uiso 1 1 calc R U . . .
C9 C 0.26848(9) -0.07899(10) 0.45331(5) 0.0122(2) Uani 1 1 d . . . . .
C10 C 0.30276(10) 0.09187(11) 0.44218(5) 0.0157(3) Uani 1 1 d . . . . .
H10 H 0.302569 0.107887 0.473641 0.019 Uiso 1 1 calc R U . . .
C11 C 0.31179(10) 0.15408(11) 0.40739(5) 0.0155(3) Uani 1 1 d . . . . .
H11 H 0.319078 0.222162 0.409270 0.019 Uiso 1 1 calc R U . . .
C12 C 0.29766(9) 0.00290(10) 0.37721(5) 0.0109(2) Uani 1 1 d . . . . .
C13 C 0.30470(10) 0.14058(10) 0.32273(5) 0.0137(3) Uani 1 1 d . . . . .
H13A H 0.315553 0.211017 0.325057 0.016 Uiso 1 1 calc R U . . .
H13B H 0.242247 0.130786 0.309628 0.016 Uiso 1 1 calc R U . . .
C14 C 0.37469(9) 0.09738(10) 0.29125(5) 0.0123(2) Uani 1 1 d . . . . .
C15 C 0.42915(10) 0.15739(11) 0.26456(5) 0.0144(3) Uani 1 1 d . . . . .
H15 H 0.425455 0.225568 0.267724 0.017 Uiso 1 1 calc R U . . .
C16 C 0.48894(10) 0.11657(11) 0.23325(5) 0.0166(3) Uani 1 1 d . . . . .
H16 H 0.525397 0.156140 0.214056 0.020 Uiso 1 1 calc R U . . .
C17 C 0.49413(10) 0.01673(11) 0.23069(5) 0.0160(3) Uani 1 1 d . . . . .
H17 H 0.534673 -0.013197 0.209726 0.019 Uiso 1 1 calc R U . . .
C18 C 0.43976(9) -0.03897(11) 0.25892(5) 0.0140(3) Uani 1 1 d . . . . .
H18 H 0.444760 -0.107303 0.257316 0.017 Uiso 1 1 calc R U . . .
C19 C 0.15228(11) -0.00141(11) 0.24951(5) 0.0181(3) Uani 1 1 d . . . . .
H19A H 0.116226 0.042868 0.268353 0.027 Uiso 1 1 calc R U . . .
H19B H 0.114564 -0.023161 0.223619 0.027 Uiso 1 1 calc R U . . .
H19C H 0.207164 0.032006 0.238287 0.027 Uiso 1 1 calc R U . . .
C20 C 0.18129(9) -0.08730(10) 0.27755(5) 0.0135(3) Uani 1 1 d . . . . .
C21 C 0.24566(10) -0.15581(11) 0.25961(5) 0.0142(3) Uani 1 1 d . . . . .
H21 H 0.268169 -0.147416 0.229589 0.017 Uiso 1 1 calc R U . . .
C22 C 0.27580(9) -0.23433(10) 0.28530(5) 0.0130(3) Uani 1 1 d . . . . .
H22 H 0.319254 -0.278039 0.272773 0.016 Uiso 1 1 calc R U . . .
C23 C 0.14738(9) -0.10339(10) 0.32187(5) 0.0126(3) Uani 1 1 d . . . . .
H23 H 0.104242 -0.059370 0.334415 0.015 Uiso 1 1 calc R U . . .
C24 C 0.17688(9) -0.18475(10) 0.34810(5) 0.0121(2) Uani 1 1 d . . . . .
H24 H 0.152361 -0.194816 0.377620 0.015 Uiso 1 1 calc R U . . .
C25 C 0.24192(9) -0.25017(10) 0.33065(5) 0.0126(2) Uani 1 1 d . . . . .
C26 C 0.27252(10) -0.33969(10) 0.35625(5) 0.0146(3) Uani 1 1 d . . . . .
H26 H 0.331173 -0.362936 0.342326 0.017 Uiso 1 1 calc R U . . .
C27 C 0.19861(11) -0.41757(11) 0.34834(6) 0.0194(3) Uani 1 1 d . . . . .
H27A H 0.141560 -0.398614 0.363603 0.029 Uiso 1 1 calc R U . . .
H27B H 0.220375 -0.479268 0.360777 0.029 Uiso 1 1 calc R U . . .
H27C H 0.186735 -0.424514 0.315597 0.029 Uiso 1 1 calc R U . . .
C28 C 0.29025(11) -0.32465(12) 0.40696(5) 0.0203(3) Uani 1 1 d . . . . .
H28A H 0.338319 -0.275623 0.411226 0.030 Uiso 1 1 calc R U . . .
H28B H 0.310527 -0.385617 0.420741 0.030 Uiso 1 1 calc R U . . .
H28C H 0.233327 -0.303028 0.421540 0.030 Uiso 1 1 calc R U . . .
Ru2 Ru 0.78347(2) 0.87246(2) 0.36346(2) 0.00991(3) Uani 1 1 d . . . . .
Cl2 Cl 0.92638(2) 0.78408(3) 0.36050(2) 0.01630(7) Uani 1 1 d . . . . .
N4 N 0.80047(8) 0.88352(9) 0.29207(4) 0.0130(2) Uani 1 1 d . . . . .
N5 N 0.65162(8) 0.74805(9) 0.31094(4) 0.0125(2) Uani 1 1 d . . . . .
N6 N 0.69245(8) 0.66525(9) 0.36912(4) 0.0137(2) Uani 1 1 d . . . . .
C29 C 0.85799(13) 0.53809(15) 0.53634(6) 0.0296(4) Uani 1 1 d . . . . .
H29A H 0.867637 0.468029 0.535902 0.044 Uiso 1 1 calc R U . . .
H29B H 0.817827 0.555079 0.561783 0.044 Uiso 1 1 calc R U . . .
H29C H 0.917518 0.570820 0.540028 0.044 Uiso 1 1 calc R U . . .
C30 C 0.81333(11) 0.56938(12) 0.49217(5) 0.0201(3) Uani 1 1 d . . . . .
C31 C 0.85760(11) 0.55480(11) 0.45093(5) 0.0192(3) Uani 1 1 d . . . . .
H31 H 0.916348 0.524409 0.450978 0.023 Uiso 1 1 calc R U . . .
C32 C 0.81864(10) 0.58330(11) 0.40959(5) 0.0158(3) Uani 1 1 d . . . . .
C33 C 0.86415(11) 0.55555(12) 0.36568(5) 0.0206(3) Uani 1 1 d . . . . .
H33A H 0.930773 0.566479 0.368287 0.031 Uiso 1 1 calc R U . . .
H33B H 0.838927 0.594956 0.340801 0.031 Uiso 1 1 calc R U . . .
H33C H 0.852425 0.487122 0.359335 0.031 Uiso 1 1 calc R U . . .
C34 C 0.73411(10) 0.63136(11) 0.41091(5) 0.0145(3) Uani 1 1 d . . . . .
C35 C 0.68434(10) 0.64201(11) 0.45123(5) 0.0166(3) Uani 1 1 d . . . . .
C36 C 0.58711(11) 0.68109(13) 0.45123(6) 0.0220(3) Uani 1 1 d . . . . .
H36A H 0.578098 0.723645 0.424890 0.033 Uiso 1 1 calc R U . . .
H36B H 0.576871 0.717663 0.479307 0.033 Uiso 1 1 calc R U . . .
H36C H 0.543245 0.627330 0.449481 0.033 Uiso 1 1 calc R U . . .
C37 C 0.72604(11) 0.61128(12) 0.49167(5) 0.0197(3) Uani 1 1 d . . . . .
H37 H 0.694125 0.619108 0.519540 0.024 Uiso 1 1 calc R U . . .
C38 C 0.62476(10) 0.61265(11) 0.34616(5) 0.0184(3) Uani 1 1 d . . . . .
H38 H 0.601130 0.551351 0.354728 0.022 Uiso 1 1 calc R U . . .
C39 C 0.59918(10) 0.66461(11) 0.30973(5) 0.0176(3) Uani 1 1 d . . . . .
H39 H 0.554042 0.647581 0.287492 0.021 Uiso 1 1 calc R U . . .
C40 C 0.70843(9) 0.75084(10) 0.34777(5) 0.0113(2) Uani 1 1 d . . . . .
C41 C 0.64257(10) 0.82763(11) 0.27900(5) 0.0139(3) Uani 1 1 d . . . . .
H41A H 0.612811 0.883076 0.294288 0.017 Uiso 1 1 calc R U . . .
H41B H 0.602616 0.807690 0.253153 0.017 Uiso 1 1 calc R U . . .
C42 C 0.73483(10) 0.85799(10) 0.26145(5) 0.0137(3) Uani 1 1 d . . . . .
C43 C 0.75093(12) 0.86000(11) 0.21486(5) 0.0199(3) Uani 1 1 d . . . . .
H43 H 0.703825 0.841367 0.193959 0.024 Uiso 1 1 calc R U . . .
C44 C 0.83616(13) 0.88937(13) 0.19922(6) 0.0268(4) Uani 1 1 d . . . . .
H44 H 0.848947 0.889662 0.167542 0.032 Uiso 1 1 calc R U . . .
C45 C 0.90236(12) 0.91829(13) 0.23051(6) 0.0254(3) Uani 1 1 d . . . . .
H45 H 0.960838 0.940433 0.220551 0.030 Uiso 1 1 calc R U . . .
C46 C 0.88260(10) 0.91467(12) 0.27643(6) 0.0189(3) Uani 1 1 d . . . . .
H46 H 0.928377 0.934783 0.297739 0.023 Uiso 1 1 calc R U . . .
C47 C 0.86772(11) 0.84537(12) 0.46864(5) 0.0192(3) Uani 1 1 d . . . . .
H47A H 0.832891 0.787614 0.477256 0.029 Uiso 1 1 calc R U . . .
H47B H 0.881748 0.883598 0.495926 0.029 Uiso 1 1 calc R U . . .
H47C H 0.925375 0.826018 0.454053 0.029 Uiso 1 1 calc R U . . .
C48 C 0.81130(10) 0.90486(11) 0.43603(5) 0.0155(3) Uani 1 1 d . . . . .
C49 C 0.71650(10) 0.88690(11) 0.42955(5) 0.0160(3) Uani 1 1 d . . . . .
H49 H 0.686881 0.839470 0.447664 0.019 Uiso 1 1 calc R U . . .
C50 C 0.66410(10) 0.93886(11) 0.39615(5) 0.0158(3) Uani 1 1 d . . . . .
H50 H 0.600434 0.924841 0.392001 0.019 Uiso 1 1 calc R U . . .
C51 C 0.85250(10) 0.98053(11) 0.40970(5) 0.0158(3) Uani 1 1 d . . . . .
H51 H 0.915743 0.995766 0.414445 0.019 Uiso 1 1 calc R U . . .
C52 C 0.80178(10) 1.03215(11) 0.37733(5) 0.0156(3) Uani 1 1 d . . . . .
H52 H 0.830762 1.081948 0.360401 0.019 Uiso 1 1 calc R U . . .
C53 C 0.70593(10) 1.01065(11) 0.36932(5) 0.0153(3) Uani 1 1 d . . . . .
C54 C 0.64775(11) 1.07055(11) 0.33673(6) 0.0206(3) Uani 1 1 d . . . . .
H54 H 0.595242 1.029588 0.325785 0.025 Uiso 1 1 calc R U . . .
C55 C 0.60783(14) 1.15464(15) 0.36437(7) 0.0364(5) Uani 1 1 d . . . . .
H55A H 0.571129 1.129018 0.389498 0.055 Uiso 1 1 calc R U . . .
H55B H 0.568538 1.194482 0.344587 0.055 Uiso 1 1 calc R U . . .
H55C H 0.658348 1.194090 0.376664 0.055 Uiso 1 1 calc R U . . .
C56 C 0.69922(12) 1.10799(12) 0.29506(6) 0.0260(4) Uani 1 1 d . . . . .
H56A H 0.752741 1.145973 0.305034 0.039 Uiso 1 1 calc R U . . .
H56B H 0.657892 1.148782 0.276774 0.039 Uiso 1 1 calc R U . . .
H56C H 0.720003 1.053221 0.276663 0.039 Uiso 1 1 calc R U . . .
S1 S 0.00694(3) 0.19701(3) 0.32583(2) 0.01707(7) Uani 1 1 d . . . . .
F1 F 0.03376(9) 0.36760(9) 0.36205(5) 0.0446(3) Uani 1 1 d . . . . .
F2 F 0.15018(8) 0.27292(12) 0.36673(5) 0.0545(4) Uani 1 1 d . . . . .
F3 F 0.03419(10) 0.25164(11) 0.41027(4) 0.0477(3) Uani 1 1 d . . . . .
O1 O 0.03138(10) 0.10148(9) 0.34108(4) 0.0321(3) Uani 1 1 d . . . . .
O2 O 0.04974(9) 0.22749(10) 0.28407(4) 0.0287(3) Uani 1 1 d . . . . .
O3 O -0.08977(8) 0.22002(10) 0.32862(5) 0.0284(3) Uani 1 1 d . . . . .
C58 C 0.05901(12) 0.27647(14) 0.36853(6) 0.0266(4) Uani 1 1 d . . . . .
S2 S 0.42016(2) 0.40124(3) 0.37312(2) 0.01234(6) Uani 1 1 d . . . . .
F4 F 0.48900(7) 0.29302(7) 0.43864(3) 0.0228(2) Uani 1 1 d . . . . .
F5 F 0.58753(6) 0.39099(8) 0.40906(3) 0.0258(2) Uani 1 1 d . . . . .
F6 F 0.48382(7) 0.44487(8) 0.45464(3) 0.0253(2) Uani 1 1 d . . . . .
O4 O 0.44405(8) 0.49689(8) 0.35797(4) 0.0194(2) Uani 1 1 d . . . . .
O5 O 0.33077(7) 0.39085(8) 0.39378(4) 0.0193(2) Uani 1 1 d . . . . .
O6 O 0.44384(8) 0.32488(8) 0.34177(4) 0.0200(2) Uani 1 1 d . . . . .
C57 C 0.49901(10) 0.38181(11) 0.42131(5) 0.0163(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
Ru1 Cl1 2.4048(3) . ?
Ru1 N1 2.1230(12) . ?
Ru1 C12 2.0632(14) . ?
Ru1 C20 2.2044(14) . ?
Ru1 C21 2.2268(14) . ?
Ru1 C22 2.2429(14) . ?
Ru1 C23 2.1852(13) . ?
Ru1 C24 2.2208(13) . ?
Ru1 C25 2.2495(14) . ?
N1 C14 1.3480(18) . ?
N1 C18 1.3553(18) . ?
N2 C11 1.3848(18) . ?
N2 C12 1.3581(18) . ?
N2 C13 1.4577(18) . ?
N3 C9 1.4408(18) . ?
N3 C10 1.3945(18) . ?
N3 C12 1.3681(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.503(2) . ?
C2 C3 1.392(2) . ?
C2 C9 1.402(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C4 C5 1.510(2) . ?
C4 C6 1.392(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C7 C8 1.510(2) . ?
C7 C9 1.3974(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.344(2) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5030(19) . ?
C14 C15 1.3924(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.504(2) . ?
C20 C21 1.434(2) . ?
C20 C23 1.413(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(2) . ?
C22 H22 0.9500 . ?
C22 C25 1.4403(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.428(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.4074(19) . ?
C25 C26 1.514(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.536(2) . ?
C26 C28 1.523(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ru2 Cl2 2.4085(3) . ?
Ru2 N4 2.1185(12) . ?
Ru2 C40 2.0547(14) . ?
Ru2 C48 2.2114(14) . ?
Ru2 C49 2.1868(14) . ?
Ru2 C50 2.1888(14) . ?
Ru2 C51 2.2493(14) . ?
Ru2 C52 2.2631(15) . ?
Ru2 C53 2.2264(14) . ?
N4 C42 1.3505(19) . ?
N4 C46 1.3508(18) . ?
N5 C39 1.3832(18) . ?
N5 C40 1.3542(18) . ?
N5 C41 1.4520(18) . ?
N6 C34 1.4415(19) . ?
N6 C38 1.3914(19) . ?
N6 C40 1.3613(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.508(2) . ?
C30 C31 1.390(2) . ?
C30 C37 1.392(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(2) . ?
C32 C33 1.503(2) . ?
C32 C34 1.395(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(2) . ?
C35 C36 1.510(2) . ?
C35 C37 1.394(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.339(2) . ?
C39 H39 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.498(2) . ?
C42 C43 1.390(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(2) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.500(2) . ?
C48 C49 1.408(2) . ?
C48 C51 1.435(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.429(2) . ?
C50 H50 0.9500 . ?
C50 C53 1.409(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.438(2) . ?
C53 C54 1.517(2) . ?
C54 H54 1.0000 . ?
C54 C55 1.535(2) . ?
C54 C56 1.530(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
S1 O1 1.4395(13) . ?
S1 O2 1.4425(12) . ?
S1 O3 1.4409(12) . ?
S1 C58 1.8263(18) . ?
F1 C58 1.327(2) . ?
F2 C58 1.324(2) . ?
F3 C58 1.326(2) . ?
S2 O4 1.4403(11) . ?
S2 O5 1.4430(11) . ?
S2 O6 1.4450(11) . ?
S2 C57 1.8313(15) . ?
F4 C57 1.3387(18) . ?
F5 C57 1.3420(17) . ?
F6 C57 1.3312(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Cl1 82.97(3) . . ?
N1 Ru1 C20 92.85(5) . . ?
N1 Ru1 C21 88.07(5) . . ?
N1 Ru1 C22 110.19(5) . . ?
N1 Ru1 C23 123.49(5) . . ?
N1 Ru1 C24 160.54(5) . . ?
N1 Ru1 C25 146.85(5) . . ?
C12 Ru1 Cl1 88.10(4) . . ?
C12 Ru1 N1 86.40(5) . . ?
C12 Ru1 C20 114.46(5) . . ?
C12 Ru1 C21 151.29(5) . . ?
C12 Ru1 C22 163.38(5) . . ?
C12 Ru1 C23 92.92(5) . . ?
C12 Ru1 C24 98.35(5) . . ?
C12 Ru1 C25 126.03(5) . . ?
C20 Ru1 Cl1 156.84(4) . . ?
C20 Ru1 C21 37.76(5) . . ?
C20 Ru1 C22 67.26(5) . . ?
C20 Ru1 C24 67.97(5) . . ?
C20 Ru1 C25 80.39(5) . . ?
C21 Ru1 Cl1 119.12(4) . . ?
C21 Ru1 C22 36.27(5) . . ?
C21 Ru1 C25 66.74(5) . . ?
C22 Ru1 Cl1 92.74(4) . . ?
C22 Ru1 C25 37.40(5) . . ?
C23 Ru1 Cl1 153.54(4) . . ?
C23 Ru1 C20 37.55(5) . . ?
C23 Ru1 C21 67.09(5) . . ?
C23 Ru1 C22 79.03(5) . . ?
C23 Ru1 C24 37.81(5) . . ?
C23 Ru1 C25 67.47(5) . . ?
C24 Ru1 Cl1 115.91(4) . . ?
C24 Ru1 C21 78.70(5) . . ?
C24 Ru1 C22 66.41(5) . . ?
C24 Ru1 C25 36.69(5) . . ?
C25 Ru1 Cl1 90.69(4) . . ?
C14 N1 Ru1 125.97(9) . . ?
C14 N1 C18 118.01(12) . . ?
C18 N1 Ru1 115.98(10) . . ?
C11 N2 C13 122.64(12) . . ?
C12 N2 C11 112.54(12) . . ?
C12 N2 C13 124.38(12) . . ?
C10 N3 C9 118.72(12) . . ?
C12 N3 C9 129.86(12) . . ?
C12 N3 C10 110.62(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.42(13) . . ?
C3 C2 C9 117.83(13) . . ?
C9 C2 C1 121.76(14) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.22(14) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 121.04(15) . . ?
C3 C4 C6 118.23(14) . . ?
C6 C4 C5 120.72(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 119.0 . . ?
C4 C6 C7 121.91(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 119.15(13) . . ?
C6 C7 C9 117.95(13) . . ?
C9 C7 C8 122.89(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 N3 119.13(12) . . ?
C7 C9 N3 118.43(12) . . ?
C7 C9 C2 121.77(13) . . ?
N3 C10 H10 126.2 . . ?
C11 C10 N3 107.54(13) . . ?
C11 C10 H10 126.2 . . ?
N2 C11 H11 127.1 . . ?
C10 C11 N2 105.80(13) . . ?
C10 C11 H11 127.1 . . ?
N2 C12 Ru1 121.53(10) . . ?
N2 C12 N3 103.49(12) . . ?
N3 C12 Ru1 134.87(10) . . ?
N2 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
N2 C13 C14 112.68(12) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N1 C14 C13 117.81(12) . . ?
N1 C14 C15 122.26(13) . . ?
C15 C14 C13 119.88(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.35(14) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.42(14) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.44(14) . . ?
C18 C17 H17 120.3 . . ?
N1 C18 C17 122.49(14) . . ?
N1 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C19 C20 Ru1 128.31(10) . . ?
C21 C20 Ru1 71.97(8) . . ?
C21 C20 C19 120.09(13) . . ?
C23 C20 Ru1 70.49(8) . . ?
C23 C20 C19 122.07(13) . . ?
C23 C20 C21 117.83(13) . . ?
Ru1 C21 H21 130.7 . . ?
C20 C21 Ru1 70.27(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 Ru1 72.49(8) . . ?
C22 C21 C20 121.32(13) . . ?
C22 C21 H21 119.3 . . ?
Ru1 C22 H22 130.2 . . ?
C21 C22 Ru1 71.24(8) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C25 120.81(13) . . ?
C25 C22 Ru1 71.55(8) . . ?
C25 C22 H22 119.6 . . ?
Ru1 C23 H23 128.4 . . ?
C20 C23 Ru1 71.96(8) . . ?
C20 C23 H23 119.5 . . ?
C20 C23 C24 121.08(13) . . ?
C24 C23 Ru1 72.45(8) . . ?
C24 C23 H23 119.5 . . ?
Ru1 C24 H24 130.5 . . ?
C23 C24 Ru1 69.74(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 Ru1 72.76(8) . . ?
C25 C24 C23 120.63(13) . . ?
C25 C24 H24 119.7 . . ?
C22 C25 Ru1 71.05(8) . . ?
C22 C25 C26 118.87(12) . . ?
C24 C25 Ru1 70.55(8) . . ?
C24 C25 C22 118.28(13) . . ?
C24 C25 C26 122.71(13) . . ?
C26 C25 Ru1 133.47(10) . . ?
C25 C26 H26 107.9 . . ?
C25 C26 C27 107.36(12) . . ?
C25 C26 C28 114.81(12) . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C28 C26 C27 110.81(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 Ru2 Cl2 83.87(3) . . ?
N4 Ru2 C48 156.50(5) . . ?
N4 Ru2 C49 158.13(5) . . ?
N4 Ru2 C50 120.20(5) . . ?
N4 Ru2 C51 119.62(5) . . ?
N4 Ru2 C52 95.33(5) . . ?
N4 Ru2 C53 94.45(5) . . ?
C40 Ru2 Cl2 91.70(4) . . ?
C40 Ru2 N4 84.46(5) . . ?
C40 Ru2 C48 118.30(6) . . ?
C40 Ru2 C49 92.03(5) . . ?
C40 Ru2 C50 91.34(5) . . ?
C40 Ru2 C51 155.82(5) . . ?
C40 Ru2 C52 154.40(5) . . ?
C40 Ru2 C53 117.05(5) . . ?
C48 Ru2 Cl2 89.32(4) . . ?
C48 Ru2 C51 37.53(6) . . ?
C48 Ru2 C52 66.94(6) . . ?
C48 Ru2 C53 80.74(5) . . ?
C49 Ru2 Cl2 117.86(4) . . ?
C49 Ru2 C48 37.34(5) . . ?
C49 Ru2 C50 38.14(6) . . ?
C49 Ru2 C51 66.56(5) . . ?
C49 Ru2 C52 78.66(6) . . ?
C49 Ru2 C53 67.94(6) . . ?
C50 Ru2 Cl2 155.92(4) . . ?
C50 Ru2 C48 68.32(5) . . ?
C50 Ru2 C51 78.77(5) . . ?
C50 Ru2 C52 66.60(5) . . ?
C50 Ru2 C53 37.20(6) . . ?
C51 Ru2 Cl2 88.93(4) . . ?
C51 Ru2 C52 35.98(5) . . ?
C52 Ru2 Cl2 113.77(4) . . ?
C53 Ru2 Cl2 150.98(4) . . ?
C53 Ru2 C51 66.68(5) . . ?
C53 Ru2 C52 37.36(5) . . ?
C42 N4 Ru2 123.54(9) . . ?
C42 N4 C46 118.37(13) . . ?
C46 N4 Ru2 118.05(10) . . ?
C39 N5 C41 124.78(12) . . ?
C40 N5 C39 112.01(12) . . ?
C40 N5 C41 123.03(12) . . ?
C38 N6 C34 122.05(12) . . ?
C40 N6 C34 127.12(12) . . ?
C40 N6 C38 110.77(12) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C31 C30 C29 120.62(15) . . ?
C31 C30 C37 118.55(14) . . ?
C37 C30 C29 120.81(15) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.12(14) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 119.86(14) . . ?
C31 C32 C34 117.44(14) . . ?
C34 C32 C33 122.54(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 N6 119.54(13) . . ?
C32 C34 C35 122.22(14) . . ?
C35 C34 N6 118.07(13) . . ?
C34 C35 C36 121.73(14) . . ?
C37 C35 C34 117.73(14) . . ?
C37 C35 C36 120.48(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 C35 121.57(14) . . ?
C30 C37 H37 119.2 . . ?
C35 C37 H37 119.2 . . ?
N6 C38 H38 126.4 . . ?
C39 C38 N6 107.18(13) . . ?
C39 C38 H38 126.4 . . ?
N5 C39 H39 126.9 . . ?
C38 C39 N5 106.24(13) . . ?
C38 C39 H39 126.9 . . ?
N5 C40 Ru2 121.30(10) . . ?
N5 C40 N6 103.77(12) . . ?
N6 C40 Ru2 134.59(10) . . ?
N5 C41 H41A 109.4 . . ?
N5 C41 H41B 109.4 . . ?
N5 C41 C42 111.05(12) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
N4 C42 C41 118.06(12) . . ?
N4 C42 C43 121.77(14) . . ?
C43 C42 C41 120.17(13) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.41(15) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.78(15) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.29(15) . . ?
C46 C45 H45 120.4 . . ?
N4 C46 C45 122.31(15) . . ?
N4 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C47 C48 Ru2 126.70(10) . . ?
C49 C48 Ru2 70.38(8) . . ?
C49 C48 C47 121.03(14) . . ?
C49 C48 C51 117.80(14) . . ?
C51 C48 Ru2 72.67(8) . . ?
C51 C48 C47 121.16(13) . . ?
Ru2 C49 H49 129.8 . . ?
C48 C49 Ru2 72.28(8) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.07(14) . . ?
C50 C49 Ru2 71.01(8) . . ?
C50 C49 H49 119.5 . . ?
Ru2 C50 H50 129.0 . . ?
C49 C50 Ru2 70.85(8) . . ?
C49 C50 H50 119.7 . . ?
C53 C50 Ru2 72.85(8) . . ?
C53 C50 C49 120.65(13) . . ?
C53 C50 H50 119.7 . . ?
Ru2 C51 H51 131.3 . . ?
C48 C51 Ru2 69.80(8) . . ?
C48 C51 H51 119.3 . . ?
C52 C51 Ru2 72.54(8) . . ?
C52 C51 C48 121.47(13) . . ?
C52 C51 H51 119.3 . . ?
Ru2 C52 H52 131.8 . . ?
C51 C52 Ru2 71.47(9) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.56(14) . . ?
C53 C52 Ru2 69.93(8) . . ?
C53 C52 H52 119.7 . . ?
C50 C53 Ru2 69.95(8) . . ?
C50 C53 C52 118.34(13) . . ?
C50 C53 C54 119.91(13) . . ?
C52 C53 Ru2 72.70(8) . . ?
C52 C53 C54 121.40(14) . . ?
C54 C53 Ru2 134.37(10) . . ?
C53 C54 H54 108.1 . . ?
C53 C54 C55 106.92(14) . . ?
C53 C54 C56 114.68(13) . . ?
C55 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
C56 C54 C55 110.78(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 S1 O2 115.25(8) . . ?
O1 S1 O3 114.98(8) . . ?
O1 S1 C58 103.93(8) . . ?
O2 S1 C58 103.25(8) . . ?
O3 S1 O2 114.20(8) . . ?
O3 S1 C58 102.97(8) . . ?
F1 C58 S1 111.24(12) . . ?
F2 C58 S1 110.91(12) . . ?
F2 C58 F1 107.68(17) . . ?
F2 C58 F3 107.86(15) . . ?
F3 C58 S1 111.38(14) . . ?
F3 C58 F1 107.60(15) . . ?
O4 S2 O5 116.16(7) . . ?
O4 S2 O6 114.62(7) . . ?
O4 S2 C57 102.92(7) . . ?
O5 S2 O6 114.48(7) . . ?
O5 S2 C57 102.55(7) . . ?
O6 S2 C57 103.57(7) . . ?
F4 C57 S2 111.07(10) . . ?
F4 C57 F5 107.22(12) . . ?
F5 C57 S2 111.77(10) . . ?
F6 C57 S2 111.44(10) . . ?
F6 C57 F4 107.68(12) . . ?
F6 C57 F5 107.45(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C14 C13 -0.56(18) . . . . ?
Ru1 N1 C14 C15 -177.99(10) . . . . ?
Ru1 N1 C18 C17 176.62(11) . . . . ?
Ru1 C20 C21 C22 53.68(12) . . . . ?
Ru1 C20 C23 C24 -55.48(12) . . . . ?
Ru1 C21 C22 C25 53.72(12) . . . . ?
Ru1 C22 C25 C24 54.22(11) . . . . ?
Ru1 C22 C25 C26 -129.89(12) . . . . ?
Ru1 C23 C24 C25 -54.15(12) . . . . ?
Ru1 C24 C25 C22 -54.47(11) . . . . ?
Ru1 C24 C25 C26 129.81(13) . . . . ?
Ru1 C25 C26 C27 174.79(11) . . . . ?
Ru1 C25 C26 C28 51.11(18) . . . . ?
N1 C14 C15 C16 1.9(2) . . . . ?
N2 C13 C14 N1 49.43(17) . . . . ?
N2 C13 C14 C15 -133.07(14) . . . . ?
N3 C10 C11 N2 -0.12(16) . . . . ?
C1 C2 C3 C4 179.06(15) . . . . ?
C1 C2 C9 N3 -6.3(2) . . . . ?
C1 C2 C9 C7 -176.73(14) . . . . ?
C2 C3 C4 C5 -179.57(16) . . . . ?
C2 C3 C4 C6 -0.8(2) . . . . ?
C3 C2 C9 N3 173.93(13) . . . . ?
C3 C2 C9 C7 3.5(2) . . . . ?
C3 C4 C6 C7 0.6(2) . . . . ?
C4 C6 C7 C8 -176.95(15) . . . . ?
C4 C6 C7 C9 1.6(2) . . . . ?
C5 C4 C6 C7 179.33(16) . . . . ?
C6 C7 C9 N3 -174.22(13) . . . . ?
C6 C7 C9 C2 -3.7(2) . . . . ?
C8 C7 C9 N3 4.3(2) . . . . ?
C8 C7 C9 C2 174.80(14) . . . . ?
C9 N3 C10 C11 -170.33(12) . . . . ?
C9 N3 C12 Ru1 -15.0(2) . . . . ?
C9 N3 C12 N2 168.89(13) . . . . ?
C9 C2 C3 C4 -1.1(2) . . . . ?
C10 N3 C9 C2 -84.00(17) . . . . ?
C10 N3 C9 C7 86.77(16) . . . . ?
C10 N3 C12 Ru1 175.57(11) . . . . ?
C10 N3 C12 N2 -0.54(15) . . . . ?
C11 N2 C12 Ru1 -176.29(9) . . . . ?
C11 N2 C12 N3 0.47(15) . . . . ?
C11 N2 C13 C14 130.47(14) . . . . ?
C12 N2 C11 C10 -0.23(17) . . . . ?
C12 N2 C13 C14 -57.67(18) . . . . ?
C12 N3 C9 C2 107.29(17) . . . . ?
C12 N3 C9 C7 -81.93(18) . . . . ?
C12 N3 C10 C11 0.42(16) . . . . ?
C13 N2 C11 C10 172.50(13) . . . . ?
C13 N2 C12 Ru1 11.12(18) . . . . ?
C13 N2 C12 N3 -172.11(12) . . . . ?
C13 C14 C15 C16 -175.46(13) . . . . ?
C14 N1 C18 C17 -1.3(2) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 N1 1.2(2) . . . . ?
C18 N1 C14 C13 177.09(12) . . . . ?
C18 N1 C14 C15 -0.3(2) . . . . ?
C19 C20 C21 Ru1 124.39(13) . . . . ?
C19 C20 C21 C22 178.07(13) . . . . ?
C19 C20 C23 Ru1 -123.65(13) . . . . ?
C19 C20 C23 C24 -179.13(13) . . . . ?
C20 C21 C22 Ru1 -52.68(12) . . . . ?
C20 C21 C22 C25 1.0(2) . . . . ?
C20 C23 C24 Ru1 55.26(12) . . . . ?
C20 C23 C24 C25 1.1(2) . . . . ?
C21 C20 C23 Ru1 56.05(11) . . . . ?
C21 C20 C23 C24 0.6(2) . . . . ?
C21 C22 C25 Ru1 -53.58(12) . . . . ?
C21 C22 C25 C24 0.6(2) . . . . ?
C21 C22 C25 C26 176.53(12) . . . . ?
C22 C25 C26 C27 -94.53(15) . . . . ?
C22 C25 C26 C28 141.78(13) . . . . ?
C23 C20 C21 Ru1 -55.31(11) . . . . ?
C23 C20 C21 C22 -1.6(2) . . . . ?
C23 C24 C25 Ru1 52.77(11) . . . . ?
C23 C24 C25 C22 -1.70(19) . . . . ?
C23 C24 C25 C26 -177.42(12) . . . . ?
C24 C25 C26 C27 81.16(16) . . . . ?
C24 C25 C26 C28 -42.52(19) . . . . ?
Ru2 N4 C42 C41 4.99(18) . . . . ?
Ru2 N4 C42 C43 -175.45(11) . . . . ?
Ru2 N4 C46 C45 175.69(13) . . . . ?
Ru2 C48 C49 C50 -53.74(12) . . . . ?
Ru2 C48 C51 C52 53.13(13) . . . . ?
Ru2 C49 C50 C53 -55.34(12) . . . . ?
Ru2 C50 C53 C52 -56.19(12) . . . . ?
Ru2 C50 C53 C54 130.46(13) . . . . ?
Ru2 C51 C52 C53 51.82(13) . . . . ?
Ru2 C52 C53 C50 54.84(12) . . . . ?
Ru2 C52 C53 C54 -131.91(14) . . . . ?
Ru2 C53 C54 C55 175.57(13) . . . . ?
Ru2 C53 C54 C56 -61.2(2) . . . . ?
N4 C42 C43 C44 -0.4(2) . . . . ?
N5 C41 C42 N4 -56.07(17) . . . . ?
N5 C41 C42 C43 124.36(14) . . . . ?
N6 C34 C35 C36 4.3(2) . . . . ?
N6 C34 C35 C37 -178.43(14) . . . . ?
N6 C38 C39 N5 0.05(17) . . . . ?
C29 C30 C31 C32 -179.61(16) . . . . ?
C29 C30 C37 C35 178.97(16) . . . . ?
C30 C31 C32 C33 -172.88(15) . . . . ?
C30 C31 C32 C34 2.6(2) . . . . ?
C31 C30 C37 C35 -2.6(2) . . . . ?
C31 C32 C34 N6 177.90(13) . . . . ?
C31 C32 C34 C35 -6.9(2) . . . . ?
C32 C34 C35 C36 -170.99(15) . . . . ?
C32 C34 C35 C37 6.3(2) . . . . ?
C33 C32 C34 N6 -6.7(2) . . . . ?
C33 C32 C34 C35 168.53(15) . . . . ?
C34 N6 C38 C39 178.44(13) . . . . ?
C34 N6 C40 Ru2 -5.9(2) . . . . ?
C34 N6 C40 N5 -178.93(13) . . . . ?
C34 C35 C37 C30 -1.4(2) . . . . ?
C36 C35 C37 C30 175.90(15) . . . . ?
C37 C30 C31 C32 1.9(2) . . . . ?
C38 N6 C34 C32 97.11(17) . . . . ?
C38 N6 C34 C35 -78.33(18) . . . . ?
C38 N6 C40 Ru2 171.32(11) . . . . ?
C38 N6 C40 N5 -1.74(15) . . . . ?
C39 N5 C40 Ru2 -172.42(10) . . . . ?
C39 N5 C40 N6 1.80(15) . . . . ?
C39 N5 C41 C42 -131.99(14) . . . . ?
C40 N5 C39 C38 -1.20(17) . . . . ?
C40 N5 C41 C42 53.29(17) . . . . ?
C40 N6 C34 C32 -85.99(19) . . . . ?
C40 N6 C34 C35 98.57(17) . . . . ?
C40 N6 C38 C39 1.09(17) . . . . ?
C41 N5 C39 C38 -176.43(13) . . . . ?
C41 N5 C40 Ru2 2.91(18) . . . . ?
C41 N5 C40 N6 177.13(12) . . . . ?
C41 C42 C43 C44 179.19(15) . . . . ?
C42 N4 C46 C45 -2.1(2) . . . . ?
C42 C43 C44 C45 -1.6(3) . . . . ?
C43 C44 C45 C46 1.7(3) . . . . ?
C44 C45 C46 N4 0.1(3) . . . . ?
C46 N4 C42 C41 -177.39(13) . . . . ?
C46 N4 C42 C43 2.2(2) . . . . ?
C47 C48 C49 Ru2 -121.73(14) . . . . ?
C47 C48 C49 C50 -175.47(13) . . . . ?
C47 C48 C51 Ru2 122.88(14) . . . . ?
C47 C48 C51 C52 176.01(14) . . . . ?
C48 C49 C50 Ru2 54.32(13) . . . . ?
C48 C49 C50 C53 -1.0(2) . . . . ?
C48 C51 C52 Ru2 -51.91(13) . . . . ?
C48 C51 C52 C53 -0.1(2) . . . . ?
C49 C48 C51 Ru2 -55.80(12) . . . . ?
C49 C48 C51 C52 -2.7(2) . . . . ?
C49 C50 C53 Ru2 54.42(12) . . . . ?
C49 C50 C53 C52 -1.8(2) . . . . ?
C49 C50 C53 C54 -175.13(13) . . . . ?
C50 C53 C54 C55 85.02(18) . . . . ?
C50 C53 C54 C56 -151.75(14) . . . . ?
C51 C48 C49 Ru2 56.95(12) . . . . ?
C51 C48 C49 C50 3.2(2) . . . . ?
C51 C52 C53 Ru2 -52.52(13) . . . . ?
C51 C52 C53 C50 2.3(2) . . . . ?
C51 C52 C53 C54 175.57(14) . . . . ?
C52 C53 C54 C55 -88.12(18) . . . . ?
C52 C53 C54 C56 35.1(2) . . . . ?
O1 S1 C58 F1 -172.92(13) . . . . ?
O1 S1 C58 F2 67.25(16) . . . . ?
O1 S1 C58 F3 -52.88(14) . . . . ?
O2 S1 C58 F1 66.42(15) . . . . ?
O2 S1 C58 F2 -53.40(16) . . . . ?
O2 S1 C58 F3 -173.54(12) . . . . ?
O3 S1 C58 F1 -52.68(15) . . . . ?
O3 S1 C58 F2 -172.50(14) . . . . ?
O3 S1 C58 F3 67.36(14) . . . . ?
O4 S2 C57 F4 -177.22(10) . . . . ?
O4 S2 C57 F5 -57.52(12) . . . . ?
O4 S2 C57 F6 62.72(12) . . . . ?
O5 S2 C57 F4 61.82(11) . . . . ?
O5 S2 C57 F5 -178.48(11) . . . . ?
O5 S2 C57 F6 -58.24(12) . . . . ?
O6 S2 C57 F4 -57.55(11) . . . . ?
O6 S2 C57 F5 62.15(12) . . . . ?
O6 S2 C57 F6 -177.60(10) . . . . ?

_olex2_date_sample_completion    2023-04-07
_olex2_date_sample_data_collection 2023-04-05
_olex2_submission_original_sample_id ARR-189-RuCNMes
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.484
