# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_red1
_database_code_depnum_ccdc_archive 'CCDC 2367429'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cl0.147 I0.853 N8 Ru, F6 P, C H4 O'
_chemical_formula_sum            'C33 H40 Cl0.15 F6 I0.86 N8 O P Ru'
_chemical_formula_weight         924.41
_chemical_melting_point          ?
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'
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'
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'

_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                   11.7722(3)
_cell_length_b                   12.5423(3)
_cell_length_c                   14.3998(4)
_cell_angle_alpha                77.402(2)
_cell_angle_beta                 69.513(2)
_cell_angle_gamma                71.130(2)
_cell_volume                     1871.37(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8580
_cell_measurement_theta_min      3.4640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_preparation       Methanol
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20121
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.005
_diffrn_reflns_theta_min         3.316
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  46.00   0.50   15.00    --   18.01-136.00 125.00   50
  2  ω     26.00  52.00   0.50   15.00    --   18.01-133.00 -56.00   52
  3  ω    -82.00 -57.00   0.50   15.00    --  -19.26 133.00  11.00   50
  4  ω    -82.00 -42.00   0.50   15.00    --  -19.26 136.00-170.00   80
  5  ω    -43.00 -17.00   0.50   15.00    --   18.01 -57.00 120.00   52
  6  ω    -48.00  90.00   0.50   15.00    --   18.01   0.00 120.00  276
  7  ω     -7.00  85.00   0.50   15.00    --   18.01  37.00-180.00  184
  8  ω    -20.00   6.00   0.50   15.00    --   18.01 -99.00 150.00   52
  9  ω     35.00  60.00   0.50   15.00    --   18.01 -99.00 150.00   50
 10  ω     62.00  94.00   0.50   15.00    --   18.01 178.00  60.00   64
 11  ω     37.00  62.00   0.50   15.00    --   18.01 178.00  30.00   50
 12  ω    -41.00  15.00   0.50   15.00    --  -19.26  77.00  60.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6431
_reflns_number_total             8714
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.045
_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)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Ru1-I1 \\sim Ru1-Cl1
 with sigma of 0.02
2. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(I1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C19(H19), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,
 H20B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.06379(6) 0.37549(12) 0.80114(7) 0.0482(2) Uani 0.853(2) 1 d D . P A .
Ru1 Ru 0.19093(3) 0.36990(2) 0.71679(2) 0.03555(11) Uani 1 1 d D . . . .
N1 N 0.1415(3) 0.5090(3) 0.5123(2) 0.0457(7) Uani 1 1 d . . . . .
H1 H 0.157271 0.455734 0.477147 0.055 Uiso 1 1 calc R U . . .
N2 N 0.1163(3) 0.6010(2) 0.6305(2) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.1494(3) 0.5132(2) 0.7768(2) 0.0403(7) Uani 1 1 d . . . . .
N4 N 0.1866(3) 0.3972(3) 0.9128(2) 0.0457(8) Uani 1 1 d . . . . .
N5 N 0.2451(3) 0.2150(3) 0.9242(2) 0.0420(7) Uani 1 1 d . . . . .
N6 N 0.2340(3) 0.2363(2) 0.6312(2) 0.0410(7) Uani 1 1 d . . . . .
N7 N 0.4285(3) 0.2666(3) 0.5845(2) 0.0539(9) Uani 1 1 d . . . . .
N8 N 0.4732(4) 0.3719(3) 0.6576(3) 0.0614(9) Uani 1 1 d . . . . .
C1 C 0.1491(3) 0.4912(3) 0.6056(2) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.1051(4) 0.6239(3) 0.4795(3) 0.0538(10) Uani 1 1 d . . . . .
H2 H 0.094500 0.654652 0.417229 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0879(4) 0.6824(3) 0.5523(3) 0.0502(10) Uani 1 1 d . . . . .
H3 H 0.062393 0.760862 0.551512 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1132(4) 0.6147(3) 0.7250(3) 0.0448(9) Uani 1 1 d . . . . .
C5 C 0.0788(4) 0.7155(3) 0.7638(3) 0.0537(10) Uani 1 1 d . . . . .
H5 H 0.055342 0.784869 0.726685 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0807(5) 0.7093(4) 0.8603(3) 0.0617(12) Uani 1 1 d . . . . .
H6 H 0.057363 0.776042 0.888631 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1163(4) 0.6064(3) 0.9161(3) 0.0543(11) Uani 1 1 d . . . . .
H7 H 0.117940 0.602648 0.980851 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1494(4) 0.5092(3) 0.8708(3) 0.0421(8) Uani 1 1 d . . . . .
C9 C 0.2131(3) 0.3068(3) 0.8602(2) 0.0394(8) Uani 1 1 d . . . . .
C10 C 0.2034(4) 0.3586(4) 1.0074(3) 0.0540(11) Uani 1 1 d . . . . .
H10 H 0.191957 0.402943 1.055670 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2385(4) 0.2470(4) 1.0142(3) 0.0541(11) Uani 1 1 d . . . . .
H11 H 0.255920 0.197814 1.068978 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2795(4) 0.0946(3) 0.9039(3) 0.0429(9) Uani 1 1 d . . . . .
C13 C 0.3981(4) 0.0723(4) 0.8155(3) 0.0608(12) Uani 1 1 d . . . . .
H13A H 0.466815 0.084703 0.830273 0.073 Uiso 1 1 calc R U . . .
H13B H 0.384256 0.124112 0.757273 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4322(6) -0.0514(4) 0.7940(4) 0.0753(15) Uani 1 1 d . . . . .
H14 H 0.508342 -0.065414 0.736515 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3271(7) -0.0693(4) 0.7701(4) 0.0883(19) Uani 1 1 d . . . . .
H15A H 0.349296 -0.146411 0.754981 0.106 Uiso 1 1 calc R U . . .
H15B H 0.312902 -0.018007 0.711790 0.106 Uiso 1 1 calc R U . . .
C16 C 0.4576(5) -0.1314(4) 0.8839(4) 0.0770(14) Uani 1 1 d . . . . .
H16A H 0.525746 -0.118368 0.899053 0.092 Uiso 1 1 calc R U . . .
H16B H 0.482242 -0.209335 0.870071 0.092 Uiso 1 1 calc R U . . .
C17 C 0.3377(6) -0.1104(4) 0.9728(3) 0.0710(14) Uani 1 1 d . . . . .
H17 H 0.352619 -0.162728 1.031354 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2306(6) -0.1282(4) 0.9490(4) 0.0848(16) Uani 1 1 d . . . . .
H18A H 0.154519 -0.113159 1.005102 0.102 Uiso 1 1 calc R U . . .
H18B H 0.250395 -0.206261 0.937010 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2095(6) -0.0484(4) 0.8566(5) 0.0824(17) Uani 1 1 d . . . . .
H19 H 0.141197 -0.061028 0.840104 0.099 Uiso 1 1 calc R U . . .
C20 C 0.1714(4) 0.0748(3) 0.8818(3) 0.0594(11) Uani 1 1 d . . . . .
H20A H 0.152313 0.128046 0.825819 0.071 Uiso 1 1 calc R U . . .
H20B H 0.096804 0.086469 0.939352 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3037(5) 0.0134(3) 0.9948(3) 0.0660(13) Uani 1 1 d . . . . .
H21A H 0.229117 0.027832 1.052153 0.079 Uiso 1 1 calc R U . . .
H21B H 0.372375 0.025318 1.010093 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1561(4) 0.1840(3) 0.6217(3) 0.0494(10) Uani 1 1 d . . . . .
H22 H 0.074142 0.198388 0.664667 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1903(5) 0.1107(4) 0.5525(3) 0.0619(12) Uani 1 1 d . . . . .
H23 H 0.132543 0.077187 0.548460 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3120(5) 0.0877(4) 0.4889(3) 0.0702(14) Uani 1 1 d . . . . .
H24 H 0.337623 0.038137 0.441468 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3948(5) 0.1387(4) 0.4964(3) 0.0643(13) Uani 1 1 d . . . . .
H25 H 0.477019 0.124803 0.453911 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3534(4) 0.2111(3) 0.5683(3) 0.0495(10) Uani 1 1 d . . . . .
C27 C 0.5599(5) 0.2491(5) 0.5502(4) 0.0830(17) Uani 1 1 d . . . . .
H27 H 0.617285 0.200947 0.503794 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5861(5) 0.3129(5) 0.5957(4) 0.0833(16) Uani 1 1 d . . . . .
H28 H 0.666020 0.318156 0.588017 0.100 Uiso 1 1 calc R U . . .
C29 C 0.3743(4) 0.3439(3) 0.6543(3) 0.0469(9) Uani 1 1 d . . . . .
C30 C 0.4671(5) 0.4477(4) 0.7249(4) 0.0714(13) Uani 1 1 d . . . . .
H30 H 0.380020 0.469335 0.768294 0.086 Uiso 1 1 calc R U . . .
C31 C 0.4998(9) 0.5553(6) 0.6653(5) 0.145(3) Uani 1 1 d . . . . .
H31A H 0.588151 0.538148 0.629660 0.218 Uiso 1 1 calc R U . . .
H31B H 0.479597 0.610127 0.709872 0.218 Uiso 1 1 calc R U . . .
H31C H 0.452277 0.585592 0.618699 0.218 Uiso 1 1 calc R U . . .
C32 C 0.5501(9) 0.3870(7) 0.7907(7) 0.162(4) Uani 1 1 d . . . . .
H32A H 0.544833 0.310133 0.810394 0.243 Uiso 1 1 calc R U . . .
H32B H 0.522387 0.425073 0.849005 0.243 Uiso 1 1 calc R U . . .
H32C H 0.635668 0.387375 0.754457 0.243 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0638(16) 0.401(2) 0.799(2) 0.073(10) Uani 0.147(2) 1 d D . P A 1
P1 P 0.15950(13) -0.02799(10) 0.30242(8) 0.0594(3) Uani 1 1 d . . . . .
F1 F 0.0513(4) 0.0505(3) 0.3772(2) 0.1365(17) Uani 1 1 d . . . . .
F2 F 0.2703(4) -0.1042(3) 0.2277(2) 0.1183(13) Uani 1 1 d . . . . .
F3 F 0.1162(4) -0.1357(3) 0.3592(3) 0.1295(15) Uani 1 1 d . . . . .
F4 F 0.2025(5) 0.0803(3) 0.2406(3) 0.1402(16) Uani 1 1 d . . . . .
F5 F 0.0763(4) -0.0034(3) 0.2334(3) 0.1257(13) Uani 1 1 d . . . . .
F6 F 0.2426(5) -0.0510(4) 0.3708(4) 0.170(2) Uani 1 1 d . . . . .
O1 O 0.1932(4) 0.3989(3) 0.3474(3) 0.0870(11) Uani 1 1 d . . . . .
H1A H 0.166452 0.457614 0.314080 0.130 Uiso 1 1 calc R U . . .
C33 C 0.2442(7) 0.3114(5) 0.2901(5) 0.112(2) Uani 1 1 d . . . . .
H33A H 0.240979 0.339824 0.223245 0.168 Uiso 1 1 calc R U . . .
H33B H 0.197197 0.255960 0.317689 0.168 Uiso 1 1 calc R U . . .
H33C H 0.330205 0.276911 0.289029 0.168 Uiso 1 1 calc R U . . .


_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
I1 Ru1 2.7971(7) . ?
Ru1 N3 2.007(3) . ?
Ru1 N6 2.121(3) . ?
Ru1 C1 2.031(3) . ?
Ru1 C9 2.119(3) . ?
Ru1 C29 1.972(4) . ?
Ru1 Cl1 2.740(16) . ?
N1 H1 0.8600 . ?
N1 C1 1.342(4) . ?
N1 C2 1.388(5) . ?
N2 C1 1.396(4) . ?
N2 C3 1.401(4) . ?
N2 C4 1.395(4) . ?
N3 C4 1.348(4) . ?
N3 C8 1.343(4) . ?
N4 C8 1.397(4) . ?
N4 C9 1.392(4) . ?
N4 C10 1.402(4) . ?
N5 C9 1.348(4) . ?
N5 C11 1.407(4) . ?
N5 C12 1.498(5) . ?
N6 C22 1.343(5) . ?
N6 C26 1.358(5) . ?
N7 C26 1.390(5) . ?
N7 C27 1.406(6) . ?
N7 C29 1.392(5) . ?
N8 C28 1.390(6) . ?
N8 C29 1.338(5) . ?
N8 C30 1.469(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.331(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.317(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.519(5) . ?
C12 C20 1.518(5) . ?
C12 C21 1.525(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.544(6) . ?
C14 H14 0.9800 . ?
C14 C15 1.486(8) . ?
C14 C16 1.510(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C19 1.495(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.530(7) . ?
C17 H17 0.9800 . ?
C17 C18 1.508(7) . ?
C17 C21 1.548(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.525(7) . ?
C19 H19 0.9800 . ?
C19 C20 1.550(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.302(7) . ?
C28 H28 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.518(7) . ?
C30 C32 1.511(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
P1 F1 1.563(3) . ?
P1 F2 1.560(3) . ?
P1 F3 1.558(3) . ?
P1 F4 1.579(3) . ?
P1 F5 1.548(3) . ?
P1 F6 1.542(4) . ?
O1 H1A 0.8200 . ?
O1 C33 1.368(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 I1 87.32(9) . . ?
N3 Ru1 N6 170.60(11) . . ?
N3 Ru1 C1 78.01(13) . . ?
N3 Ru1 C9 77.80(12) . . ?
N3 Ru1 Cl1 81.6(6) . . ?
N6 Ru1 I1 94.36(9) . . ?
N6 Ru1 Cl1 99.6(6) . . ?
C1 Ru1 I1 89.97(11) . . ?
C1 Ru1 N6 92.74(12) . . ?
C1 Ru1 C9 155.79(14) . . ?
C1 Ru1 Cl1 86.2(6) . . ?
C9 Ru1 I1 87.97(10) . . ?
C9 Ru1 N6 111.47(12) . . ?
C9 Ru1 Cl1 89.4(6) . . ?
C29 Ru1 I1 171.97(12) . . ?
C29 Ru1 N3 100.47(15) . . ?
C29 Ru1 N6 78.27(15) . . ?
C29 Ru1 C1 93.52(15) . . ?
C29 Ru1 C9 91.77(15) . . ?
C29 Ru1 Cl1 177.8(6) . . ?
Cl1 Ru1 I1 6.3(6) . . ?
C1 N1 H1 124.1 . . ?
C1 N1 C2 111.9(3) . . ?
C2 N1 H1 124.1 . . ?
C1 N2 C3 111.2(3) . . ?
C4 N2 C1 118.7(3) . . ?
C4 N2 C3 130.1(3) . . ?
C4 N3 Ru1 119.9(2) . . ?
C8 N3 Ru1 120.8(2) . . ?
C8 N3 C4 119.2(3) . . ?
C8 N4 C10 127.9(3) . . ?
C9 N4 C8 121.0(3) . . ?
C9 N4 C10 111.1(3) . . ?
C9 N5 C11 111.0(3) . . ?
C9 N5 C12 124.6(3) . . ?
C11 N5 C12 124.3(3) . . ?
C22 N6 Ru1 128.9(3) . . ?
C22 N6 C26 116.0(3) . . ?
C26 N6 Ru1 114.5(3) . . ?
C26 N7 C27 130.6(4) . . ?
C26 N7 C29 119.1(4) . . ?
C29 N7 C27 109.8(4) . . ?
C28 N8 C30 122.8(4) . . ?
C29 N8 C28 112.1(4) . . ?
C29 N8 C30 124.9(4) . . ?
N1 C1 Ru1 144.3(3) . . ?
N1 C1 N2 103.0(3) . . ?
N2 C1 Ru1 112.7(2) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.4(3) . . ?
C3 C2 H2 125.8 . . ?
N2 C3 H3 127.2 . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 H3 127.2 . . ?
N3 C4 N2 110.7(3) . . ?
N3 C4 C5 122.5(3) . . ?
C5 C4 N2 126.9(3) . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.2(4) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.8(4) . . ?
C8 C7 H7 121.6 . . ?
N3 C8 N4 110.9(3) . . ?
N3 C8 C7 122.4(3) . . ?
C7 C8 N4 126.8(3) . . ?
N4 C9 Ru1 109.5(2) . . ?
N5 C9 Ru1 147.1(3) . . ?
N5 C9 N4 103.4(3) . . ?
N4 C10 H10 126.9 . . ?
C11 C10 N4 106.2(3) . . ?
C11 C10 H10 126.9 . . ?
N5 C11 H11 125.9 . . ?
C10 C11 N5 108.3(3) . . ?
C10 C11 H11 125.9 . . ?
N5 C12 C13 109.4(3) . . ?
N5 C12 C20 109.3(3) . . ?
N5 C12 C21 110.1(3) . . ?
C13 C12 C21 109.0(4) . . ?
C20 C12 C13 110.3(4) . . ?
C20 C12 C21 108.8(3) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.2(4) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14 109.1 . . ?
C15 C14 C13 109.5(5) . . ?
C15 C14 H14 109.1 . . ?
C15 C14 C16 110.7(4) . . ?
C16 C14 C13 109.4(4) . . ?
C16 C14 H14 109.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C19 110.3(4) . . ?
H15A C15 H15B 108.1 . . ?
C19 C15 H15A 109.6 . . ?
C19 C15 H15B 109.6 . . ?
C14 C16 H16A 109.9 . . ?
C14 C16 H16B 109.9 . . ?
C14 C16 C17 108.8(4) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17 109.5 . . ?
C16 C17 C21 108.5(4) . . ?
C18 C17 C16 110.3(4) . . ?
C18 C17 H17 109.5 . . ?
C18 C17 C21 109.5(4) . . ?
C21 C17 H17 109.5 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.4(4) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C15 C19 C18 110.2(5) . . ?
C15 C19 H19 109.5 . . ?
C15 C19 C20 110.6(4) . . ?
C18 C19 H19 109.5 . . ?
C18 C19 C20 107.6(4) . . ?
C20 C19 H19 109.5 . . ?
C12 C20 C19 109.1(4) . . ?
C12 C20 H20A 109.9 . . ?
C12 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C12 C21 C17 109.4(3) . . ?
C12 C21 H21A 109.8 . . ?
C12 C21 H21B 109.8 . . ?
C17 C21 H21A 109.8 . . ?
C17 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
N6 C22 H22 118.0 . . ?
N6 C22 C23 124.0(4) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(5) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
N6 C26 N7 112.4(3) . . ?
N6 C26 C25 123.5(4) . . ?
C25 C26 N7 124.1(4) . . ?
N7 C27 H27 126.4 . . ?
C28 C27 N7 107.3(5) . . ?
C28 C27 H27 126.4 . . ?
N8 C28 H28 126.2 . . ?
C27 C28 N8 107.6(5) . . ?
C27 C28 H28 126.2 . . ?
N7 C29 Ru1 114.9(3) . . ?
N8 C29 Ru1 141.9(3) . . ?
N8 C29 N7 103.2(4) . . ?
N8 C30 H30 107.7 . . ?
N8 C30 C31 110.2(4) . . ?
N8 C30 C32 110.7(5) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 112.5(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 P1 F4 88.8(2) . . ?
F2 P1 F1 178.2(3) . . ?
F2 P1 F4 89.9(2) . . ?
F3 P1 F1 92.5(2) . . ?
F3 P1 F2 88.9(2) . . ?
F3 P1 F4 177.5(3) . . ?
F5 P1 F1 90.6(2) . . ?
F5 P1 F2 90.5(2) . . ?
F5 P1 F3 92.6(2) . . ?
F5 P1 F4 85.2(2) . . ?
F6 P1 F1 89.2(3) . . ?
F6 P1 F2 89.7(3) . . ?
F6 P1 F3 88.1(3) . . ?
F6 P1 F4 94.1(3) . . ?
F6 P1 F5 179.3(3) . . ?
C33 O1 H1A 109.5 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N3 C4 N2 -2.6(4) . . . . ?
Ru1 N3 C4 C5 177.4(3) . . . . ?
Ru1 N3 C8 N4 2.8(4) . . . . ?
Ru1 N3 C8 C7 -177.4(3) . . . . ?
Ru1 N6 C22 C23 169.4(3) . . . . ?
Ru1 N6 C26 N7 9.4(4) . . . . ?
Ru1 N6 C26 C25 -170.4(3) . . . . ?
N1 C2 C3 N2 0.8(4) . . . . ?
N2 C4 C5 C6 179.0(4) . . . . ?
N3 C4 C5 C6 -1.0(7) . . . . ?
N4 C10 C11 N5 0.5(5) . . . . ?
N5 C12 C13 C14 -179.3(4) . . . . ?
N5 C12 C20 C19 177.7(4) . . . . ?
N5 C12 C21 C17 179.4(4) . . . . ?
N6 C22 C23 C24 0.6(6) . . . . ?
N7 C27 C28 N8 -0.6(6) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C1 N2 C3 C2 -1.1(5) . . . . ?
C1 N2 C4 N3 2.6(5) . . . . ?
C1 N2 C4 C5 -177.4(4) . . . . ?
C2 N1 C1 Ru1 -179.1(4) . . . . ?
C2 N1 C1 N2 -0.4(4) . . . . ?
C3 N2 C1 Ru1 -179.9(3) . . . . ?
C3 N2 C1 N1 0.9(4) . . . . ?
C3 N2 C4 N3 -179.3(4) . . . . ?
C3 N2 C4 C5 0.7(7) . . . . ?
C4 N2 C1 Ru1 -1.4(4) . . . . ?
C4 N2 C1 N1 179.4(3) . . . . ?
C4 N2 C3 C2 -179.4(4) . . . . ?
C4 N3 C8 N4 178.6(3) . . . . ?
C4 N3 C8 C7 -1.7(6) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 N3 1.1(6) . . . . ?
C6 C7 C8 N4 -179.2(4) . . . . ?
C8 N3 C4 N2 -178.4(3) . . . . ?
C8 N3 C4 C5 1.6(6) . . . . ?
C8 N4 C9 Ru1 1.2(4) . . . . ?
C8 N4 C9 N5 179.8(3) . . . . ?
C8 N4 C10 C11 179.9(4) . . . . ?
C9 N4 C8 N3 -2.6(5) . . . . ?
C9 N4 C8 C7 177.7(4) . . . . ?
C9 N4 C10 C11 -0.5(5) . . . . ?
C9 N5 C11 C10 -0.5(5) . . . . ?
C9 N5 C12 C13 63.1(5) . . . . ?
C9 N5 C12 C20 -57.7(5) . . . . ?
C9 N5 C12 C21 -177.2(4) . . . . ?
C10 N4 C8 N3 177.1(4) . . . . ?
C10 N4 C8 C7 -2.7(7) . . . . ?
C10 N4 C9 Ru1 -178.5(3) . . . . ?
C10 N4 C9 N5 0.2(4) . . . . ?
C11 N5 C9 Ru1 177.9(4) . . . . ?
C11 N5 C9 N4 0.2(4) . . . . ?
C11 N5 C12 C13 -118.9(4) . . . . ?
C11 N5 C12 C20 120.3(4) . . . . ?
C11 N5 C12 C21 0.9(5) . . . . ?
C12 N5 C9 Ru1 -3.8(7) . . . . ?
C12 N5 C9 N4 178.4(3) . . . . ?
C12 N5 C11 C10 -178.7(4) . . . . ?
C12 C13 C14 C15 60.2(5) . . . . ?
C12 C13 C14 C16 -61.3(6) . . . . ?
C13 C12 C20 C19 57.5(5) . . . . ?
C13 C12 C21 C17 -60.6(5) . . . . ?
C13 C14 C15 C19 -60.7(5) . . . . ?
C13 C14 C16 C17 61.7(6) . . . . ?
C14 C15 C19 C18 -59.1(5) . . . . ?
C14 C15 C19 C20 59.7(6) . . . . ?
C14 C16 C17 C18 58.5(5) . . . . ?
C14 C16 C17 C21 -61.4(5) . . . . ?
C15 C14 C16 C17 -59.0(6) . . . . ?
C15 C19 C20 C12 -57.5(5) . . . . ?
C16 C14 C15 C19 60.0(6) . . . . ?
C16 C17 C18 C19 -58.2(6) . . . . ?
C16 C17 C21 C12 61.0(5) . . . . ?
C17 C18 C19 C15 58.3(6) . . . . ?
C17 C18 C19 C20 -62.4(6) . . . . ?
C18 C17 C21 C12 -59.4(5) . . . . ?
C18 C19 C20 C12 62.9(6) . . . . ?
C20 C12 C13 C14 -59.1(5) . . . . ?
C20 C12 C21 C17 59.7(5) . . . . ?
C21 C12 C13 C14 60.2(5) . . . . ?
C21 C12 C20 C19 -62.0(5) . . . . ?
C21 C17 C18 C19 61.1(6) . . . . ?
C22 N6 C26 N7 -178.6(3) . . . . ?
C22 N6 C26 C25 1.5(5) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C24 C25 C26 N6 -1.2(6) . . . . ?
C24 C25 C26 N7 179.0(4) . . . . ?
C26 N6 C22 C23 -1.2(5) . . . . ?
C26 N7 C27 C28 -172.2(4) . . . . ?
C26 N7 C29 Ru1 -3.2(4) . . . . ?
C26 N7 C29 N8 174.3(3) . . . . ?
C27 N7 C26 N6 166.7(4) . . . . ?
C27 N7 C26 C25 -13.5(7) . . . . ?
C27 N7 C29 Ru1 -176.0(3) . . . . ?
C27 N7 C29 N8 1.5(4) . . . . ?
C28 N8 C29 Ru1 174.4(4) . . . . ?
C28 N8 C29 N7 -1.9(5) . . . . ?
C28 N8 C30 C31 71.8(7) . . . . ?
C28 N8 C30 C32 -53.3(7) . . . . ?
C29 N7 C26 N6 -4.4(5) . . . . ?
C29 N7 C26 C25 175.4(4) . . . . ?
C29 N7 C27 C28 -0.5(6) . . . . ?
C29 N8 C28 C27 1.7(6) . . . . ?
C29 N8 C30 C31 -114.0(6) . . . . ?
C29 N8 C30 C32 120.9(6) . . . . ?
C30 N8 C28 C27 176.6(4) . . . . ?
C30 N8 C29 Ru1 -0.4(7) . . . . ?
C30 N8 C29 N7 -176.7(4) . . . . ?

# end Validation Reply Form
_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
;
# start Validation Reply Form
_vrf_PLAT230_red1                
;
PROBLEM: Hirshfeld Test Diff for    C27      --C28      .        8.8 s.u.  
RESPONSE: This alert appeared when the structure is modelled with 85% iodide 
and 15% chloride ligands. This might indicate slightly different orientation 
for the imidazolylidine ligand trans to iodo vs chlorido ligand resulting 
in a disorder in imidazolylidine ring for the overall structure.
;
_vrf_PLAT242_red1                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C30 Check 
RESPONSE:  This alert occurs due to the disorder in the isopropyl side chain.
;
_vrf_PLAT910_red1                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Some reflections are missing likely due to beam-stop.
;
