# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_pp117
_database_code_depnum_ccdc_archive 'CCDC 2130715'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 Cl2 N Ru Se, C4 H8 O1'
_chemical_formula_sum            'C28 H33 Cl2 N O Ru Se'
_chemical_formula_weight         650.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H33 Cl2 N O Ru Se'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   9.7647(2)
_cell_length_b                   10.0920(2)
_cell_length_c                   15.3151(3)
_cell_angle_alpha                107.2390(18)
_cell_angle_beta                 98.9646(18)
_cell_angle_gamma                105.768(2)
_cell_volume                     1340.55(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11995
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.1400
_cell_measurement_theta_min      3.1120
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0516
0 0 -1 0.0918
1 -1 0 0.0274
-1 1 0 0.0096
1 0 0 0.0434
2 0 -1 0.0383
0 2 -1 0.0340
0 1 0 0.0311
0 -1 0 0.0378

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 -0.0215 0.0009 0.1068
0.0000 0.0000 -1.0000 0.0215 -0.0009 -0.1068
1.0000 -1.0000 0.0000 -0.1850 0.0312 -0.0547
-1.0000 1.0000 -0.0000 0.1850 -0.0312 0.0547
1.0000 -0.0000 0.0000 -0.1275 -0.1101 0.0198
2.0000 -0.0000 -1.0000 -0.2336 -0.2212 -0.0672
0.0000 2.0000 -1.0000 0.1364 -0.2835 0.0422
0.0000 1.0000 -0.0000 0.0575 -0.1413 0.0745
-0.0000 -1.0000 0.0000 -0.0575 0.1413 -0.0745

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.321
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  68.00   0.50    0.20    --   59.87  15.00  83.00   50
  2  ω     61.00  86.00   0.50    0.20    --   59.87  30.00 150.00   50
  3  ω     48.00 128.00   0.50    0.40    --   81.22  15.00  83.00  160
  4  ω     82.00 127.00   0.50    0.40    --   81.22  30.00 120.00   90
  5  ω     80.00 107.00   0.50    0.40    --   73.64  15.00  83.00   54
  6  ω     86.00 120.00   0.50    0.40    --   73.64  30.00-150.00   68
  7  ω     11.00  37.00   0.50    0.20    --   59.87 -30.00 120.00   52
  8  ω     12.00  37.00   0.50    0.20    --   59.87 -30.00  90.00   50
  9  ω     76.00 112.00   0.50    0.40    --   81.22-125.00  60.00   72
 10  ω     30.00  73.00   0.50    0.40    --   73.64-125.00  60.00   86
 11  ω     42.00  68.00   0.50    0.40    --   81.22-125.00 -30.00   52
 12  ω     73.00 111.00   0.50    0.40    --   81.22-125.00 -30.00   76
 13  ω     33.00 103.00   0.50    0.40    --   73.64-125.00-180.00  140
 14  ω     40.00 112.00   0.50    0.40    --   81.22-125.00-150.00  144
 15  ω     32.00  82.00   0.50    0.40    --   71.88 -95.00  60.00  100
 16  ω     80.00 106.00   0.50    0.40    --   81.22-125.00 120.00   52
 17  ω     37.00  74.00   0.50    0.40    --   81.22-125.00 120.00   74
 18  ω     51.00  84.00   0.50    0.40    --   73.64 -95.00 -60.00   66
 19  ω     20.00  69.00   0.50    0.20    --   59.87 -95.00-120.00   98
 20  ω     33.00  74.00   0.50    0.40    --   71.88 -95.00-150.00   82
 21  ω     52.00  90.00   0.50    0.40    --   81.22 -95.00-120.00   76
 22  ω     39.00  84.00   0.50    0.40    --   73.64 -95.00 -30.00   90
 23  ω     41.00  76.00   0.50    0.40    --   81.22 -95.00   0.00   70
 24  ω     24.00  62.00   0.50    0.20    --   59.87 -95.00 -30.00   76
 25  ω     95.00 120.00   0.50    0.40    --   81.22 125.00  30.00   50
 26  ω     41.00  66.00   0.50    0.40    --   81.22 -95.00 120.00   50
 27  ω    -91.00 -65.00   0.50    0.20    --  -62.28 -15.00 -86.00   52
 28  ω   -121.00 -79.00   0.50    0.20    --  -71.26 -30.00-180.00   84
 29  ω   -110.00 -77.00   0.50    0.40    --  -76.11 -30.00-150.00   66
 30  ω   -114.00 -43.00   0.50    0.20    --  -71.26 -15.00 -86.00  142
 31  ω   -121.00 -88.00   0.50    0.40    --  -76.11 -30.00  60.00   66
 32  ω   -125.00 -77.00   0.50    0.40    --  -76.11 -30.00 150.00   96
 33  ω    -65.00 -32.00   0.50    0.40    --  -76.11 125.00-120.00   66
 34  ω   -107.00 -82.00   0.50    0.40    --  -76.11 125.00-120.00   50
 35  ω    -59.00 -30.00   0.50    0.20    --  -62.28 -15.00 -86.00   58
 36  ω   -107.00 -81.00   0.50    0.40    --  -76.11 -15.00 -86.00   52
 37  ω   -111.00 -75.00   0.50    0.40    --  -76.11-125.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1275231000
_diffrn_orient_matrix_UB_12      0.0574792000
_diffrn_orient_matrix_UB_13      -0.0214810000
_diffrn_orient_matrix_UB_21      -0.1101046000
_diffrn_orient_matrix_UB_22      -0.1412919000
_diffrn_orient_matrix_UB_23      0.0009488000
_diffrn_orient_matrix_UB_31      0.0198382000
_diffrn_orient_matrix_UB_32      0.0745092000
_diffrn_orient_matrix_UB_33      0.1068452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4860
_reflns_number_total             5254
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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, 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C25A = O1A-C28A
 1.44 with sigma of 0.02
 C27B-C26B
 1.54 with sigma of 0.01
 C26A-C27A
 1.54 with sigma of 0.02
 C28B-C27B = C26B-C25B
 1.53 with sigma of 0.01
 O1B-C28B = O1B-C25B
 1.44 with sigma of 0.01
 C25A-C26A = C27A-C28A
 1.53 with sigma of 0.02
 O1B-C27B = O1B-C26B = C28B-C26B = C27B-C25B
 2.38 with sigma of 0.04
 O1A-C26A = O1A-C27A = C25A-C27A = C26A-C28A
 2.38 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim O1B \\sim C25B \\sim C26B
\\sim C27B \\sim C28B: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Sof(O1B)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(O1A)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,
 H28B), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56106(2) 0.38157(2) 0.14189(2) 0.02829(7) Uani 1 1 d . . . . .
Se1 Se 0.76378(3) 0.50898(3) 0.36717(2) 0.03799(9) Uani 1 1 d . . . . .
Cl1 Cl 0.36277(7) 0.47903(7) 0.15568(4) 0.03194(13) Uani 1 1 d . . . . .
Cl2 Cl 0.72540(8) 0.63437(7) 0.20477(5) 0.04085(15) Uani 1 1 d . . . . .
N1 N 0.4905(2) 0.3262(2) 0.32015(14) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.5829(3) 0.3937(3) 0.27846(17) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.5421(3) 0.3485(3) 0.41689(18) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.6883(3) 0.4385(3) 0.45606(18) 0.0362(6) Uani 1 1 d . . . . .
C4 C 0.7563(4) 0.4707(3) 0.55105(19) 0.0446(7) Uani 1 1 d . . . . .
H4 H 0.856455 0.531634 0.578225 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6730(4) 0.4111(3) 0.6038(2) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.717256 0.430728 0.668126 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5273(4) 0.3239(3) 0.5655(2) 0.0470(7) Uani 1 1 d . . . . .
H6 H 0.472812 0.285971 0.604116 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4584(4) 0.2903(3) 0.47102(19) 0.0401(6) Uani 1 1 d . . . . .
H7 H 0.357945 0.229833 0.444538 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3363(3) 0.2362(3) 0.27069(18) 0.0328(5) Uani 1 1 d . . . . .
H8A H 0.314102 0.245627 0.207933 0.039 Uiso 1 1 calc R U . . .
H8B H 0.271953 0.276155 0.306997 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2988(3) 0.0744(3) 0.25683(17) 0.0312(5) Uani 1 1 d . . . . .
C10 C 0.1524(3) -0.0081(3) 0.2401(2) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.079789 0.038266 0.240095 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1109(4) -0.1577(3) 0.2232(2) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.010246 -0.213517 0.212147 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2161(4) -0.2259(3) 0.2226(2) 0.0435(7) Uani 1 1 d . . . . .
H12 H 0.187549 -0.328680 0.210999 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3620(3) -0.1456(3) 0.2387(2) 0.0407(6) Uani 1 1 d . . . . .
H13 H 0.434011 -0.192738 0.237462 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4037(3) 0.0055(3) 0.25681(19) 0.0360(6) Uani 1 1 d . . . . .
H14 H 0.504606 0.061579 0.269228 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7280(3) 0.3020(3) 0.08134(18) 0.0348(6) Uani 1 1 d . . . . .
C16 C 0.6408(3) 0.1963(3) 0.11096(18) 0.0363(6) Uani 1 1 d . . . . .
H16 H 0.687305 0.161285 0.154209 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4839(3) 0.1406(3) 0.07741(18) 0.0365(6) Uani 1 1 d . . . . .
H17 H 0.427646 0.067955 0.097571 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4120(3) 0.1929(3) 0.01454(19) 0.0382(6) Uani 1 1 d . . . . .
C19 C 0.5001(3) 0.2963(3) -0.01809(18) 0.0390(6) Uani 1 1 d . . . . .
H19 H 0.453960 0.328839 -0.063060 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6512(3) 0.3497(3) 0.01479(18) 0.0379(6) Uani 1 1 d . . . . .
H20 H 0.706791 0.420334 -0.007096 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8934(3) 0.3646(4) 0.1125(2) 0.0435(7) Uani 1 1 d . . . . .
H21 H 0.922175 0.474458 0.136487 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9624(4) 0.3220(5) 0.1901(2) 0.0579(9) Uani 1 1 d . . . . .
H22A H 0.920715 0.349401 0.244259 0.087 Uiso 1 1 calc R U . . .
H22B H 1.069011 0.373531 0.209655 0.087 Uiso 1 1 calc R U . . .
H22C H 0.942382 0.215364 0.166937 0.087 Uiso 1 1 calc R U . . .
C23 C 0.9545(4) 0.3187(5) 0.0257(3) 0.0648(10) Uani 1 1 d . . . . .
H23A H 0.929863 0.211461 0.001530 0.097 Uiso 1 1 calc R U . . .
H23B H 1.061714 0.366077 0.044013 0.097 Uiso 1 1 calc R U . . .
H23C H 0.910767 0.349510 -0.023623 0.097 Uiso 1 1 calc R U . . .
C24 C 0.2464(4) 0.1397(4) -0.0185(2) 0.0561(9) Uani 1 1 d . . . . .
H24A H 0.203842 0.093121 0.023368 0.084 Uiso 1 1 calc R U . . .
H24B H 0.214248 0.067947 -0.083252 0.084 Uiso 1 1 calc R U . . .
H24C H 0.213317 0.223579 -0.017089 0.084 Uiso 1 1 calc R U . . .
O1A O 0.9752(4) 0.2219(4) 0.4798(2) 0.0798(10) Uani 0.828(4) 1 d D U P A 1
C25A C 0.9293(5) 0.1837(5) 0.5563(3) 0.0610(10) Uani 0.828(4) 1 d D U P A 1
H25A H 0.897117 0.261274 0.595069 0.073 Uiso 0.828(4) 1 calc R U P A 1
H25B H 1.011679 0.173455 0.597400 0.073 Uiso 0.828(4) 1 calc R U P A 1
C26A C 0.8038(5) 0.0401(6) 0.5133(3) 0.0697(11) Uani 0.828(4) 1 d D U P A 1
H26A H 0.838698 -0.044251 0.509976 0.084 Uiso 0.828(4) 1 calc R U P A 1
H26B H 0.728468 0.037619 0.549799 0.084 Uiso 0.828(4) 1 calc R U P A 1
C27A C 0.7447(8) 0.0379(10) 0.4171(4) 0.0849(14) Uani 0.828(4) 1 d D U P A 1
H27A H 0.706468 -0.064099 0.370590 0.102 Uiso 0.828(4) 1 calc R U P A 1
H27B H 0.664004 0.079794 0.416682 0.102 Uiso 0.828(4) 1 calc R U P A 1
C28A C 0.8706(6) 0.1294(6) 0.3939(4) 0.0765(11) Uani 0.828(4) 1 d D U P A 1
H28A H 0.914225 0.065680 0.353003 0.092 Uiso 0.828(4) 1 calc R U P A 1
H28B H 0.837218 0.189048 0.359873 0.092 Uiso 0.828(4) 1 calc R U P A 1
O1B O 0.8297(19) 0.1285(18) 0.3257(11) 0.079(2) Uani 0.172(4) 1 d D U P A 2
C25B C 0.785(3) -0.005(2) 0.3458(15) 0.080(2) Uani 0.172(4) 1 d D U P A 2
H25C H 0.868731 -0.040401 0.359077 0.097 Uiso 0.172(4) 1 calc R U P A 2
H25D H 0.704767 -0.084763 0.293478 0.097 Uiso 0.172(4) 1 calc R U P A 2
C26B C 0.731(3) 0.050(4) 0.4354(17) 0.0778(19) Uani 0.172(4) 1 d D U P A 2
H26C H 0.657551 0.098633 0.426038 0.093 Uiso 0.172(4) 1 calc R U P A 2
H26D H 0.695022 -0.027242 0.461721 0.093 Uiso 0.172(4) 1 calc R U P A 2
C27B C 0.885(3) 0.160(3) 0.4920(13) 0.0760(16) Uani 0.172(4) 1 d D U P A 2
H27C H 0.948656 0.110703 0.517151 0.091 Uiso 0.172(4) 1 calc R U P A 2
H27D H 0.880443 0.242049 0.544635 0.091 Uiso 0.172(4) 1 calc R U P A 2
C28B C 0.938(2) 0.211(3) 0.4143(13) 0.078(2) Uani 0.172(4) 1 d D U P A 2
H28C H 0.952997 0.317469 0.430559 0.093 Uiso 0.172(4) 1 calc R U P A 2
H28D H 1.032942 0.196239 0.409442 0.093 Uiso 0.172(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4084(6) . ?
Ru1 Cl2 2.4183(7) . ?
Ru1 C1 2.032(2) . ?
Ru1 C15 2.214(3) . ?
Ru1 C16 2.170(3) . ?
Ru1 C17 2.192(3) . ?
Ru1 C18 2.226(3) . ?
Ru1 C19 2.262(3) . ?
Ru1 C20 2.233(3) . ?
Se1 C1 1.875(3) . ?
Se1 C3 1.872(3) . ?
N1 C1 1.338(3) . ?
N1 C2 1.417(3) . ?
N1 C8 1.469(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.392(4) . ?
C3 C4 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.513(3) . ?
C9 C10 1.384(4) . ?
C9 C14 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C15 C20 1.443(4) . ?
C15 C21 1.504(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.430(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(4) . ?
C18 C19 1.427(4) . ?
C18 C24 1.508(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.503(4) . ?
C21 C23 1.539(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1A C25A 1.435(5) . ?
O1A C28A 1.408(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.501(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.489(8) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.484(8) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O1B C25B 1.442(10) . ?
O1B C28B 1.434(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.550(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.534(10) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.537(10) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?

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
Cl1 Ru1 Cl2 86.89(2) . . ?
C1 Ru1 Cl1 88.10(7) . . ?
C1 Ru1 Cl2 86.54(8) . . ?
C1 Ru1 C15 111.74(10) . . ?
C1 Ru1 C16 90.43(10) . . ?
C1 Ru1 C17 96.91(10) . . ?
C1 Ru1 C18 126.23(11) . . ?
C1 Ru1 C19 162.75(11) . . ?
C1 Ru1 C20 148.91(10) . . ?
C15 Ru1 Cl1 160.05(7) . . ?
C15 Ru1 Cl2 92.01(8) . . ?
C15 Ru1 C18 80.79(10) . . ?
C15 Ru1 C19 66.95(10) . . ?
C15 Ru1 C20 37.86(10) . . ?
C16 Ru1 Cl1 150.59(8) . . ?
C16 Ru1 Cl2 122.34(8) . . ?
C16 Ru1 C15 37.44(10) . . ?
C16 Ru1 C17 38.26(10) . . ?
C16 Ru1 C18 68.17(10) . . ?
C16 Ru1 C19 78.71(10) . . ?
C16 Ru1 C20 66.88(10) . . ?
C17 Ru1 Cl1 112.87(7) . . ?
C17 Ru1 Cl2 159.98(7) . . ?
C17 Ru1 C15 68.35(10) . . ?
C17 Ru1 C18 37.22(10) . . ?
C17 Ru1 C19 66.29(10) . . ?
C17 Ru1 C20 78.61(10) . . ?
C18 Ru1 Cl1 89.29(7) . . ?
C18 Ru1 Cl2 146.86(8) . . ?
C18 Ru1 C19 37.06(11) . . ?
C18 Ru1 C20 66.30(11) . . ?
C19 Ru1 Cl1 94.81(7) . . ?
C19 Ru1 Cl2 110.56(8) . . ?
C20 Ru1 Cl1 122.20(7) . . ?
C20 Ru1 Cl2 88.24(8) . . ?
C20 Ru1 C19 35.68(11) . . ?
C3 Se1 C1 88.25(12) . . ?
C1 N1 C2 118.4(2) . . ?
C1 N1 C8 122.5(2) . . ?
C2 N1 C8 119.1(2) . . ?
Se1 C1 Ru1 118.93(13) . . ?
N1 C1 Ru1 131.48(19) . . ?
N1 C1 Se1 109.50(17) . . ?
C3 C2 N1 113.5(2) . . ?
C3 C2 C7 121.2(2) . . ?
C7 C2 N1 125.3(3) . . ?
C2 C3 Se1 110.22(19) . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 Se1 129.1(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 117.6(3) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
N1 C8 C9 114.4(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 C14 119.2(2) . . ?
C14 C9 C8 122.8(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.4(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 Ru1 69.55(14) . . ?
C16 C15 C20 116.7(2) . . ?
C16 C15 C21 124.6(3) . . ?
C20 C15 Ru1 71.76(15) . . ?
C20 C15 C21 118.7(3) . . ?
C21 C15 Ru1 130.31(19) . . ?
Ru1 C16 H16 128.3 . . ?
C15 C16 Ru1 73.01(15) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(3) . . ?
C17 C16 Ru1 71.73(15) . . ?
C17 C16 H16 119.3 . . ?
Ru1 C17 H17 130.0 . . ?
C16 C17 Ru1 70.01(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 Ru1 72.70(15) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 Ru1 70.08(15) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C24 121.0(3) . . ?
C19 C18 Ru1 72.83(15) . . ?
C19 C18 C24 120.6(3) . . ?
C24 C18 Ru1 128.97(19) . . ?
Ru1 C19 H19 132.4 . . ?
C18 C19 Ru1 70.12(15) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 Ru1 71.01(15) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
Ru1 C20 H20 130.1 . . ?
C15 C20 Ru1 70.38(14) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 Ru1 73.31(16) . . ?
C19 C20 C15 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C15 C21 H21 107.6 . . ?
C15 C21 C23 108.7(3) . . ?
C22 C21 C15 114.7(3) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 110.3(3) . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28A O1A C25A 109.5(4) . . ?
O1A C25A H25A 110.3 . . ?
O1A C25A H25B 110.3 . . ?
O1A C25A C26A 107.2(4) . . ?
H25A C25A H25B 108.5 . . ?
C26A C25A H25A 110.3 . . ?
C26A C25A H25B 110.3 . . ?
C25A C26A H26A 111.2 . . ?
C25A C26A H26B 111.2 . . ?
H26A C26A H26B 109.1 . . ?
C27A C26A C25A 102.8(4) . . ?
C27A C26A H26A 111.2 . . ?
C27A C26A H26B 111.2 . . ?
C26A C27A H27A 110.6 . . ?
C26A C27A H27B 110.6 . . ?
H27A C27A H27B 108.7 . . ?
C28A C27A C26A 105.7(5) . . ?
C28A C27A H27A 110.6 . . ?
C28A C27A H27B 110.6 . . ?
O1A C28A C27A 107.4(5) . . ?
O1A C28A H28A 110.2 . . ?
O1A C28A H28B 110.2 . . ?
C27A C28A H28A 110.2 . . ?
C27A C28A H28B 110.2 . . ?
H28A C28A H28B 108.5 . . ?
C28B O1B C25B 94.9(16) . . ?
O1B C25B H25C 111.8 . . ?
O1B C25B H25D 111.8 . . ?
O1B C25B C26B 99.8(17) . . ?
H25C C25B H25D 109.5 . . ?
C26B C25B H25C 111.8 . . ?
C26B C25B H25D 111.8 . . ?
C25B C26B H26C 113.2 . . ?
C25B C26B H26D 113.2 . . ?
H26C C26B H26D 110.5 . . ?
C27B C26B C25B 92.6(14) . . ?
C27B C26B H26C 113.2 . . ?
C27B C26B H26D 113.2 . . ?
C26B C27B H27C 111.8 . . ?
C26B C27B H27D 111.8 . . ?
C26B C27B C28B 100.1(14) . . ?
H27C C27B H27D 109.5 . . ?
C28B C27B H27C 111.8 . . ?
C28B C27B H27D 111.8 . . ?
O1B C28B C27B 109.4(14) . . ?
O1B C28B H28C 109.8 . . ?
O1B C28B H28D 109.8 . . ?
C27B C28B H28C 109.8 . . ?
C27B C28B H28D 109.8 . . ?
H28C C28B H28D 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 C15 C16 C17 55.1(2) . . . . ?
Ru1 C15 C20 C19 -54.2(2) . . . . ?
Ru1 C15 C21 C22 83.5(3) . . . . ?
Ru1 C15 C21 C23 -152.6(3) . . . . ?
Ru1 C16 C17 C18 54.6(2) . . . . ?
Ru1 C17 C18 C19 56.5(2) . . . . ?
Ru1 C17 C18 C24 -124.2(2) . . . . ?
Ru1 C18 C19 C20 51.8(2) . . . . ?
Ru1 C19 C20 C15 52.9(2) . . . . ?
Se1 C3 C4 C5 175.9(2) . . . . ?
N1 C2 C3 Se1 3.4(3) . . . . ?
N1 C2 C3 C4 -179.6(2) . . . . ?
N1 C2 C7 C6 -179.9(2) . . . . ?
N1 C8 C9 C10 159.4(2) . . . . ?
N1 C8 C9 C14 -23.1(4) . . . . ?
C1 Se1 C3 C2 -3.4(2) . . . . ?
C1 Se1 C3 C4 179.9(3) . . . . ?
C1 N1 C2 C3 -1.3(3) . . . . ?
C1 N1 C2 C7 177.8(2) . . . . ?
C1 N1 C8 C9 115.2(3) . . . . ?
C2 N1 C1 Ru1 174.97(18) . . . . ?
C2 N1 C1 Se1 -1.5(3) . . . . ?
C2 N1 C8 C9 -67.8(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 Se1 C1 Ru1 -174.25(15) . . . . ?
C3 Se1 C1 N1 2.72(18) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C7 C2 C3 Se1 -175.7(2) . . . . ?
C7 C2 C3 C4 1.3(4) . . . . ?
C8 N1 C1 Ru1 -8.0(4) . . . . ?
C8 N1 C1 Se1 175.53(17) . . . . ?
C8 N1 C2 C3 -178.4(2) . . . . ?
C8 N1 C2 C7 0.6(4) . . . . ?
C8 C9 C10 C11 177.5(3) . . . . ?
C8 C9 C14 C13 -176.6(2) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C9 C14 C13 1.0(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C9 -1.3(4) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C15 C16 C17 Ru1 -55.7(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C15 C20 Ru1 54.7(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C15 C21 C22 -8.2(4) . . . . ?
C16 C15 C21 C23 115.7(3) . . . . ?
C16 C17 C18 Ru1 -53.3(2) . . . . ?
C16 C17 C18 C19 3.2(4) . . . . ?
C16 C17 C18 C24 -177.6(2) . . . . ?
C17 C18 C19 Ru1 -55.1(2) . . . . ?
C17 C18 C19 C20 -3.3(4) . . . . ?
C18 C19 C20 Ru1 -51.4(2) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C20 C15 C16 Ru1 -55.8(2) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C20 C15 C21 C22 173.2(3) . . . . ?
C20 C15 C21 C23 -62.8(4) . . . . ?
C21 C15 C16 Ru1 125.6(3) . . . . ?
C21 C15 C16 C17 -179.3(2) . . . . ?
C21 C15 C20 Ru1 -126.6(2) . . . . ?
C21 C15 C20 C19 179.2(2) . . . . ?
C24 C18 C19 Ru1 125.6(2) . . . . ?
C24 C18 C19 C20 177.4(2) . . . . ?
O1A C25A C26A C27A -23.7(6) . . . . ?
C25A O1A C28A C27A 5.8(7) . . . . ?
C25A C26A C27A C28A 26.8(7) . . . . ?
C26A C27A C28A O1A -21.0(8) . . . . ?
C28A O1A C25A C26A 11.5(6) . . . . ?
O1B C25B C26B C27B -63(2) . . . . ?
C25B O1B C28B C27B -34(3) . . . . ?
C25B C26B C27B C28B 38(3) . . . . ?
C26B C27B C28B O1B -5(3) . . . . ?
C28B O1B C25B C26B 60(2) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.679
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_pp8
_database_code_depnum_ccdc_archive 'CCDC 2270446'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 I2 N3 Pt'
_chemical_formula_sum            'C22 H21 I2 N3 Pt'
_chemical_formula_weight         776.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H21 N3 I2 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   8.3972(4)
_cell_length_b                   11.7055(5)
_cell_length_c                   12.1100(6)
_cell_angle_alpha                93.480(4)
_cell_angle_beta                 98.668(4)
_cell_angle_gamma                104.169(4)
_cell_volume                     1135.01(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13656
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      40.5410
_cell_measurement_theta_min      2.3670
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    8.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (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 pale yellow'
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -8 -1 0.1241
-11 9 2 0.0978
0 1 17 0.0122
0 -1 -17 0.0075
0 -16 1 0.0479
0 16 -1 0.0274
-10 -5 0 0.0886
10 5 0 0.0733
0 -1 17 0.0113

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.02
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
11.3257 -8.4933 -1.4097 -0.0089 0.0039 1.0000
-11.3241 8.5148 1.5667 0.0159 -0.0105 -0.9998
-0.2516 0.8024 16.7476 0.7940 -0.6078 0.0092
0.2516 -0.8024 -16.7476 -0.7940 0.6078 -0.0092
-0.0608 -15.9580 0.8521 0.5008 0.8178 0.2835
0.0608 15.9580 -0.8521 -0.5008 -0.8178 -0.2835
-9.8784 -5.0676 0.3647 0.3242 0.6865 -0.6508
9.8459 5.1459 -0.3583 -0.3256 -0.6895 0.6470
0.1236 -1.2318 16.8440 0.8511 -0.5198 0.0741

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.802
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  36.00   0.50    4.00    --   -0.80  77.00 -80.37   72
  2  ω     10.00  45.00   0.50    4.00    --   -0.80  41.00-155.51   70
  3  ω     -7.00  36.00   0.50    4.00    --  -12.00  30.00-178.60   86
  4  ω    -11.00  33.00   0.50    4.00    --  -12.00  30.00 -41.11   88
  5  ω      9.00  37.00   0.50    4.00    --   -0.80  44.00  91.56   56
  6  ω    -10.00  37.00   0.50    4.00    --  -12.00  30.00  71.60   94
  7  ω      6.00  31.00   0.50    4.00    --   -0.80  65.00 134.33   50
  8  ω     -2.00  27.00   0.50    4.00    --   -0.80  81.00 171.08   58
  9  ω     -6.00  37.00   0.50    4.00    --   -0.80  92.00  35.09   86
 10  ω    -46.00 -21.00   0.50    4.00    --  -12.00 131.00   6.06   50
 11  ω     -9.00  30.00   0.50    4.00    --   -0.80  95.00 -56.37   78
 12  ω    -16.00  10.00   0.50    4.00    --   -0.80 101.00-122.75   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162874000
_diffrn_orient_matrix_UB_12      -0.0287297000
_diffrn_orient_matrix_UB_13      0.0485440000
_diffrn_orient_matrix_UB_21      -0.0436202000
_diffrn_orient_matrix_UB_22      -0.0529187000
_diffrn_orient_matrix_UB_23      -0.0344113000
_diffrn_orient_matrix_UB_31      0.0751701000
_diffrn_orient_matrix_UB_32      -0.0179162000
_diffrn_orient_matrix_UB_33      0.0025347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7713
_reflns_number_total             11552
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      0.986
_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)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Pt1 Pt 0.84859(2) 0.71393(2) 0.28801(2) 0.01782(3) Uani 1 1 d . . . . .
I1 I 0.64080(2) 0.62739(2) 0.10392(2) 0.02449(4) Uani 1 1 d . . . . .
I2 I 1.06075(3) 0.80462(2) 0.46966(2) 0.02951(5) Uani 1 1 d . . . . .
N1 N 0.9910(3) 0.5973(2) 0.2551(2) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.7410(3) 0.9385(2) 0.2879(2) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.5751(3) 0.8069(2) 0.3616(2) 0.0211(5) Uani 1 1 d . . . . .
C1 C 1.0597(4) 0.6022(3) 0.1619(3) 0.0276(6) Uani 1 1 d . . . . .
H1 H 1.039866 0.658436 0.111660 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1579(4) 0.5291(3) 0.1359(3) 0.0345(8) Uani 1 1 d . . . . .
H2 H 1.205637 0.535508 0.069476 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1856(4) 0.4467(3) 0.2077(4) 0.0407(9) Uani 1 1 d . . . . .
H3 H 1.252688 0.395363 0.191555 0.049 Uiso 1 1 calc R U . . .
C4 C 1.1150(4) 0.4397(3) 0.3030(3) 0.0352(8) Uani 1 1 d . . . . .
H4 H 1.131419 0.382508 0.353039 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0199(4) 0.5166(3) 0.3254(3) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.973352 0.512505 0.392360 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7148(3) 0.8259(2) 0.3151(2) 0.0185(5) Uani 1 1 d . . . . .
C7 C 0.6188(4) 0.9897(3) 0.3183(3) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.610089 1.067949 0.308295 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5158(4) 0.9072(3) 0.3642(3) 0.0245(6) Uani 1 1 d . . . . .
H8 H 0.419867 0.915942 0.393122 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8818(4) 1.0001(3) 0.2369(3) 0.0250(6) Uani 1 1 d . . . . .
H9A H 0.940840 0.942371 0.211610 0.030 Uiso 1 1 calc R U . . .
H9B H 0.961372 1.059750 0.293509 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8221(4) 1.0603(2) 0.1383(3) 0.0236(6) Uani 1 1 d . . . . .
C11 C 0.8255(5) 1.1791(3) 0.1510(3) 0.0373(8) Uani 1 1 d . . . . .
H11 H 0.872657 1.224013 0.221469 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7608(5) 1.2341(3) 0.0621(3) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.764195 1.315878 0.071916 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6926(5) 1.1698(3) -0.0391(3) 0.0370(8) Uani 1 1 d . . . . .
H13 H 0.647106 1.206594 -0.099590 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6894(5) 1.0513(4) -0.0539(3) 0.0456(10) Uani 1 1 d . . . . .
H14 H 0.642022 1.006831 -0.124504 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7556(5) 0.9967(3) 0.0347(3) 0.0371(8) Uani 1 1 d . . . . .
H15 H 0.755055 0.915551 0.023855 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5035(4) 0.6994(3) 0.4098(3) 0.0276(6) Uani 1 1 d . . . . .
H16A H 0.557719 0.637214 0.388455 0.033 Uiso 1 1 calc R U . . .
H16B H 0.383379 0.671514 0.377740 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5229(4) 0.7162(3) 0.5359(3) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.4120(4) 0.6395(3) 0.5900(3) 0.0329(7) Uani 1 1 d . . . . .
H18 H 0.325628 0.577587 0.547410 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4280(4) 0.6539(3) 0.7058(3) 0.0368(8) Uani 1 1 d . . . . .
H19 H 0.352886 0.600795 0.742116 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5513(4) 0.7442(3) 0.7695(3) 0.0324(7) Uani 1 1 d . . . . .
H20 H 0.559561 0.754688 0.848790 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6628(4) 0.8191(3) 0.7157(3) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.749692 0.880479 0.758660 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6487(4) 0.8052(3) 0.6002(3) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.726001 0.857286 0.564491 0.035 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
Pt1 I1 2.5940(3) . ?
Pt1 I2 2.5980(3) . ?
Pt1 N1 2.081(2) . ?
Pt1 C6 1.966(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.351(4) . ?
N2 C6 1.352(3) . ?
N2 C7 1.391(4) . ?
N2 C9 1.468(4) . ?
N3 C6 1.353(4) . ?
N3 C8 1.383(4) . ?
N3 C16 1.453(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.338(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(4) . ?
C10 C11 1.383(4) . ?
C10 C15 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?

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
I1 Pt1 I2 178.572(9) . . ?
N1 Pt1 I1 90.15(7) . . ?
N1 Pt1 I2 89.92(7) . . ?
C6 Pt1 I1 89.01(8) . . ?
C6 Pt1 I2 90.89(8) . . ?
C6 Pt1 N1 178.44(10) . . ?
C1 N1 Pt1 119.68(19) . . ?
C1 N1 C5 117.9(3) . . ?
C5 N1 Pt1 122.4(2) . . ?
C6 N2 C7 110.6(2) . . ?
C6 N2 C9 124.9(2) . . ?
C7 N2 C9 124.5(2) . . ?
C6 N3 C8 110.6(2) . . ?
C6 N3 C16 124.9(2) . . ?
C8 N3 C16 124.3(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 Pt1 126.9(2) . . ?
N2 C6 N3 104.9(2) . . ?
N3 C6 Pt1 128.1(2) . . ?
N2 C7 H7 126.7 . . ?
C8 C7 N2 106.7(2) . . ?
C8 C7 H7 126.7 . . ?
N3 C8 H8 126.4 . . ?
C7 C8 N3 107.2(3) . . ?
C7 C8 H8 126.4 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.7(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C11 C10 C9 120.6(3) . . ?
C15 C10 C9 120.7(3) . . ?
C15 C10 C11 118.7(3) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N3 C16 H16A 108.9 . . ?
N3 C16 H16B 108.9 . . ?
N3 C16 C17 113.1(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C18 C17 C16 119.2(3) . . ?
C22 C17 C16 121.9(3) . . ?
C22 C17 C18 118.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C1 C2 178.8(3) . . . . ?
Pt1 N1 C5 C4 -179.8(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N2 C7 C8 N3 -0.1(3) . . . . ?
N2 C9 C10 C11 96.6(3) . . . . ?
N2 C9 C10 C15 -80.3(4) . . . . ?
N3 C16 C17 C18 156.0(3) . . . . ?
N3 C16 C17 C22 -24.4(4) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 N1 1.4(5) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C6 N2 C7 C8 -0.3(3) . . . . ?
C6 N2 C9 C10 132.2(3) . . . . ?
C6 N3 C8 C7 0.4(4) . . . . ?
C6 N3 C16 C17 109.0(3) . . . . ?
C7 N2 C6 Pt1 178.8(2) . . . . ?
C7 N2 C6 N3 0.5(3) . . . . ?
C7 N2 C9 C10 -50.0(4) . . . . ?
C8 N3 C6 Pt1 -178.8(2) . . . . ?
C8 N3 C6 N2 -0.5(3) . . . . ?
C8 N3 C16 C17 -66.2(4) . . . . ?
C9 N2 C6 Pt1 -3.0(4) . . . . ?
C9 N2 C6 N3 178.6(3) . . . . ?
C9 N2 C7 C8 -178.4(3) . . . . ?
C9 C10 C11 C12 -175.9(3) . . . . ?
C9 C10 C15 C14 175.2(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C10 C15 C14 -1.7(6) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C10 1.1(6) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
C16 N3 C6 Pt1 5.4(4) . . . . ?
C16 N3 C6 N2 -176.3(3) . . . . ?
C16 N3 C8 C7 176.2(3) . . . . ?
C16 C17 C18 C19 -179.9(3) . . . . ?
C16 C17 C22 C21 179.5(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_pp14
_database_code_depnum_ccdc_archive 'CCDC 2270447'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H10 I2 N2 Pt S'
_chemical_formula_sum            'C9 H10 I2 N2 Pt S'
_chemical_formula_weight         627.14
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H10 N2 S1 I2 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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      hexagonal
_space_group_IT_number           178
_space_group_name_H-M_alt        'P 61 2 2'
_space_group_name_Hall           'P 61 2 (0 0 -1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'

_cell_length_a                   9.2044(2)
_cell_length_b                   9.2044(2)
_cell_length_c                   29.2718(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2147.69(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    20592
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      36.0930
_cell_measurement_theta_min      2.5470
_shelx_estimated_absorpt_T_max   0.536
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    14.231
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    2.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0586
-3 12 3 0.0618
-11 0 13 0.0666
6 -13 -7 0.0394
-6 -6 8 0.0568
4 9 -5 0.0573
0 0 -41 0.0309
10 0 21 0.0430
13 -7 1 0.0462
-2 8 31 0.0485
-12 9 12 0.0960
-7 -3 -28 0.0613
11 0 -10 0.0419
0 0 41 0.0182
-11 8 -21 0.0747
-3 11 -17 0.0583

_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0000 -0.0000 -0.0444 -0.0718 0.0281
-3.0204 12.4044 3.2981 -0.4375 -0.7191 0.5400
-10.5818 -0.2466 12.5315 0.3888 0.6321 0.6703
6.2694 -12.7787 -7.1355 0.3379 0.5574 -0.7584
-6.3156 -6.4429 7.6199 0.5088 0.8312 0.2241
4.1174 8.5143 -5.0643 -0.5214 -0.8530 -0.0255
0.1093 -0.2655 -41.2620 0.7453 -0.5718 -0.3429
9.9020 -0.4814 21.0408 -0.9196 -0.0747 -0.3856
12.9654 -6.7423 0.8093 -0.4536 -0.0391 -0.8904
-2.0154 8.1860 31.1042 -0.8060 -0.0625 0.5885
-11.8121 9.1185 12.2832 0.0478 0.0070 0.9988
-6.6765 -2.7247 -27.5281 0.9945 0.0797 0.0677
10.8655 0.1249 -9.6207 -0.4517 -0.5937 -0.6660
-0.2433 0.3995 41.2508 -0.7434 0.5676 0.3539
-10.5953 8.4268 -20.8530 0.6032 -0.4644 0.6484
-3.0165 11.3710 -17.3124 -0.0223 -0.9379 0.3461

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            74558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.429
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  42.00   0.50    5.00    --   -0.87  29.00-166.00   50
  2  ω    -48.00  -1.00   0.50    5.00    --   -0.87 -29.00  31.00   94
  3  ω     -3.00  49.00   0.50    5.00    --   -0.87  28.00-112.00  104
  4  ω     12.00  41.00   0.50    5.00    --   -0.87  19.00 -30.00   58
  5  ω     -8.00  28.00   0.50    5.00    --   -0.87  96.00 158.95   72
  6  ω    -47.00 -12.00   0.50    5.00    --   -0.87 -28.00  85.00   70
  7  ω    -48.00 -21.00   0.50    5.00    --   -0.87 -19.00-150.00   54
  8  ω    -10.00  29.00   0.50    5.00    --   -0.87 -19.00-150.00   78
  9  ω    -44.00 -10.00   0.50    5.00    --   -0.87 -19.00 -90.00   68
 10  ω     -3.00  22.00   0.50    5.00    --   -0.87 -19.00 -90.00   50
 11  ω      0.00  26.00   0.50    5.00    --   -0.87  25.00  18.23   52
 12  ω    -30.00  28.00   0.50    5.00    --   -0.87 -19.00  30.00  116
 13  ω    -24.00  30.00   0.50    5.00    --   -0.87  19.00-180.00  108
 14  ω    -22.00   5.00   0.50    5.00    --   -0.87 -19.00 120.00   54
 15  ω    -23.00   2.00   0.50    5.00    --   -0.87  19.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0569348000
_diffrn_orient_matrix_UB_12      -0.0443636000
_diffrn_orient_matrix_UB_13      -0.0179277000
_diffrn_orient_matrix_UB_21      -0.0412340000
_diffrn_orient_matrix_UB_22      -0.0717863000
_diffrn_orient_matrix_UB_23      0.0142106000
_diffrn_orient_matrix_UB_31      -0.0545434000
_diffrn_orient_matrix_UB_32      0.0281275000
_diffrn_orient_matrix_UB_33      0.0079849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                3045
_reflns_number_total             3423
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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         1.475
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Flack x determined using 1035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.141
_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)+(0.0145P)²+3.4804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0488
_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. Others
 Fixed Sof: S1(0.5) N2(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H6A(0.5) H6B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6A), C6(H6B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Pt1 Pt 0.85686(2) 0.14314(2) 0.416667 0.02465(5) Uani 1 2 d S T P A .
I1 I 1.12321(5) 0.40897(4) 0.44578(2) 0.03712(8) Uani 1 1 d . . . . .
S1 S 0.7443(5) 0.3922(6) 0.36866(13) 0.0486(9) Uani 0.5 1 d . . P A 1
N1 N 0.9867(3) 0.0133(3) 0.416667 0.0276(10) Uani 1 2 d S T P . .
N2 N 0.7318(13) 0.3670(14) 0.3888(3) 0.034(2) Uani 0.5 1 d . . P A 2
C1 C 0.9397(7) -0.1215(6) 0.44384(18) 0.0329(10) Uani 1 1 d . . . . .
H1 H 0.845304 -0.155933 0.463240 0.039 Uiso 1 1 calc R U . . .
C2 C 1.0225(7) -0.2108(7) 0.4446(2) 0.0393(12) Uani 1 1 d . . . . .
H2 H 0.985640 -0.305544 0.464044 0.047 Uiso 1 1 calc R U . . .
C3 C 1.1605(4) -0.1605(4) 0.416667 0.0421(17) Uani 1 2 d S T P . .
H3 H 1.220056 -0.220057 0.416667 0.051 Uiso 1 2 calc R U P . .
C4 C 0.7347(4) 0.2653(4) 0.416667 0.0336(14) Uani 1 2 d S T P . .
C5 C 0.8221(18) 0.405(2) 0.3459(4) 0.059(4) Uani 0.5 1 d . . P A 2
H5A H 0.870500 0.332107 0.342136 0.089 Uiso 0.5 1 calc R U P A 2
H5B H 0.912141 0.522604 0.345842 0.089 Uiso 0.5 1 calc R U P A 2
H5C H 0.744758 0.386216 0.320609 0.089 Uiso 0.5 1 calc R U P A 2
C6 C 0.6193(9) 0.4411(9) 0.3970(2) 0.0502(16) Uani 1 1 d . . . . .
H6A H 0.591086 0.517520 0.383441 0.060 Uiso 0.5 1 calc R U P A 1
H6B H 0.599191 0.512918 0.378011 0.060 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I1 2.5932(3) . ?
Pt1 I1 2.5932(3) 10_665 ?
Pt1 N1 2.071(5) . ?
Pt1 C4 1.948(7) . ?
S1 C4 1.801(5) . ?
S1 C6 1.652(7) . ?
N1 C1 1.349(5) . ?
N1 C1 1.349(5) 10_665 ?
N2 N2 1.87(2) 10_665 ?
N2 C4 1.251(11) . ?
N2 C5 1.451(14) . ?
N2 C6 1.516(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C6 1.279(13) 10_665 ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?

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
I1 Pt1 I1 179.816(19) . 10_665 ?
N1 Pt1 I1 89.908(10) . 10_665 ?
N1 Pt1 I1 89.908(10) . . ?
C4 Pt1 I1 90.092(10) . . ?
C4 Pt1 I1 90.092(10) . 10_665 ?
C4 Pt1 N1 180.0 . . ?
C6 S1 C4 88.3(4) . . ?
C1 N1 Pt1 121.2(3) 10_665 . ?
C1 N1 Pt1 121.2(3) . . ?
C1 N1 C1 117.6(6) . 10_665 ?
C4 N2 N2 41.8(6) . 10_665 ?
C4 N2 C5 121.4(9) . . ?
C4 N2 C6 120.6(9) . . ?
C5 N2 N2 162.8(8) . 10_665 ?
C5 N2 C6 117.7(9) . . ?
C6 N2 N2 78.8(5) . 10_665 ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C2 119.3(7) . 10_665 ?
C2 C3 H3 120.4 . . ?
C2 C3 H3 120.4 10_665 . ?
S1 C4 Pt1 121.3(2) 10_665 . ?
S1 C4 Pt1 121.3(2) . . ?
S1 C4 S1 117.5(5) 10_665 . ?
N2 C4 Pt1 131.8(6) . . ?
N2 C4 Pt1 131.8(6) 10_665 . ?
N2 C4 S1 11.3(5) 10_665 10_665 ?
N2 C4 S1 106.8(7) . 10_665 ?
N2 C4 N2 96.4(11) 10_665 . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C6 H6A 118.5 . . ?
N2 C6 H6B 129.5 . . ?
C6 C6 S1 123.0(3) 10_665 . ?
C6 C6 N2 101.1(5) 10_665 . ?
C6 C6 H6A 118.5 10_665 . ?
C6 C6 H6B 129.5 10_665 . ?

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
Pt1 N1 C1 C2 179.8(4) . . . . ?
N1 C1 C2 C3 0.4(9) . . . . ?
N2 N2 C4 Pt1 179.999(9) 10_665 . . . ?
N2 N2 C6 C6 3.5(9) 10_665 . . 10_665 ?
C1 N1 C1 C2 -0.2(4) 10_665 . . . ?
C1 C2 C3 C2 -0.2(4) . . . 10_665 ?
C4 S1 C6 C6 -2.4(9) . . . 10_665 ?
C4 N2 C6 C6 4.6(12) . . . 10_665 ?
C5 N2 C4 Pt1 4.5(15) . . . . ?
C5 N2 C4 N2 -175.5(15) . . . 10_665 ?
C5 N2 C6 C6 178.6(12) . . . 10_665 ?
C6 S1 C4 Pt1 -179.3(3) . . . . ?
C6 S1 C4 S1 0.7(3) . . . 10_665 ?
C6 N2 C4 Pt1 178.3(4) . . . . ?
C6 N2 C4 N2 -1.7(4) . . . 10_665 ?

_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 1.938
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# 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_pp133
_database_code_depnum_ccdc_archive 'CCDC 2395165'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_PLAT971_pp133               
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Au1             7.02 eA-3  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_vrf_PLAT972_pp133               
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Au1            -5.61 eA-3  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_vrf_PLAT342_pp133               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.06381 Ang.  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H9 Au I N O'
_chemical_formula_sum            'C9 H9 Au I N O'
_chemical_formula_weight         471.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H9 Au I N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.92293(16)
_cell_length_b                   28.2837(4)
_cell_length_c                   16.3408(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3199.63(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.0310
_cell_measurement_theta_min      3.1140
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.035
_exptl_absorpt_coefficient_mu    48.340
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0060
0 -1 0 0.0060
0 0 1 0.0042
0 0 -1 0.0042
-1 0 0 0.1061
1 0 0 0.1061
0 1 -1 0.0042
0 -1 1 0.0042

_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 0.9998 0.0002 -0.0093 -0.0516 0.0149
-0.0009 -0.9998 -0.0002 0.0093 0.0516 -0.0149
-0.0003 -0.0018 0.9996 -0.0741 0.0280 0.0511
0.0003 0.0018 -0.9996 0.0741 -0.0280 -0.0511
-0.9997 0.0129 -0.0019 0.1323 0.0271 0.1767
0.9997 -0.0129 0.0019 -0.1323 -0.0271 -0.1767
0.0011 1.0015 -0.9994 0.0648 -0.0796 -0.0362
-0.0011 -1.0015 0.9994 -0.0648 0.0796 0.0362

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25185
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.815
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -32.00   0.50    1.50    --  -70.49 125.00  90.00   60
  2  ω    -70.00 -44.00   0.50    1.50    --  -70.49   0.00 120.00   52
  3  ω    -66.00 -30.00   0.50    1.50    --  -66.76   0.00  90.00   72
  4  ω    -67.00 -36.00   0.50    1.50    --  -70.49   0.00  60.00   62
  5  ω    -69.00 -39.00   0.50    1.50    --  -70.49   0.00-150.00   60
  6  ω   -109.00 -42.00   0.50    1.50    --  -70.49 -15.00-150.00  134
  7  ω    -96.00 -40.00   0.50    1.50    --  -66.76 -15.00 -90.00  112
  8  ω     54.00 122.00   0.50    1.50    --   77.93  15.00 120.00  136
  9  ω     48.00 106.00   0.50    1.50    --   77.93   0.00  30.00  116
 10  ω     53.00  79.00   0.50    1.50    --   78.88  15.00 -30.00   52
 11  ω     97.00 124.00   0.50    1.50    --   78.88  15.00 -30.00   54
 12  ω     47.00 116.00   0.50    1.50    --   77.93  15.00 -90.00  138
 13  ω     62.00  88.00   0.50    1.50    --   66.04   0.00 -90.00   52
 14  ω     54.00  83.00   0.50    1.50    --   78.88 -95.00  60.00   58
 15  ω     39.00 100.00   0.50    1.50    --   77.93-125.00  30.00  122
 16  ω     33.00  59.00   0.50    1.50    --   66.04 -95.00  30.00   52
 17  ω     37.00  68.00   0.50    1.50    --   67.61 -95.00  60.00   62
 18  ω     34.00  65.00   0.50    1.50    --   66.04 -95.00 -30.00   62
 19  ω     35.00  74.00   0.50    1.50    --   67.61 -95.00 -60.00   78
 20  ω     33.00  72.00   0.50    1.50    --   66.04 -95.00-120.00   78
 21  ω     30.00  57.00   0.50    1.50    --   66.04 -95.00-150.00   54
 22  ω     44.00  70.00   0.50    1.50    --   77.93 -95.00-150.00   52
 23  ω     46.00  72.00   0.50    1.50    --   77.93 -95.00-180.00   52
 24  ω     36.00  62.00   0.50    1.50    --   77.93-125.00-150.00   52
 25  ω     28.00  75.00   0.50    1.50    --   66.04 -95.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1323480000
_diffrn_orient_matrix_UB_12      -0.0091281000
_diffrn_orient_matrix_UB_13      -0.0741455000
_diffrn_orient_matrix_UB_21      -0.0278413000
_diffrn_orient_matrix_UB_22      -0.0515646000
_diffrn_orient_matrix_UB_23      0.0279584000
_diffrn_orient_matrix_UB_31      -0.1766150000
_diffrn_orient_matrix_UB_32      0.0150183000
_diffrn_orient_matrix_UB_33      0.0511112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                5224
_reflns_number_total             6178
_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 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         7.702
_refine_diff_density_min         -5.737
_refine_diff_density_rms         0.479
_refine_ls_abs_structure_details 
;
 Flack x determined using 1943 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+407.4893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1725
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au -0.1888(3) 0.42241(6) 0.70242(10) 0.0317(5) Uani 1 1 d . . . . .
Au2 Au 0.2775(3) 0.43039(6) 0.67838(8) 0.0282(4) Uani 1 1 d . . . . .
I1 I -0.2002(5) 0.50842(9) 0.65491(18) 0.0362(7) Uani 1 1 d . . . . .
I2 I 0.3159(5) 0.45001(10) 0.83017(17) 0.0367(8) Uani 1 1 d . . . . .
O1 O -0.214(5) 0.3209(9) 0.6704(19) 0.037(7) Uani 1 1 d . . . . .
O2 O 0.226(5) 0.3634(10) 0.5394(17) 0.033(7) Uani 1 1 d . . . . .
N1 N -0.132(7) 0.3310(12) 0.801(2) 0.033(7) Uani 1 1 d . . . . .
N2 N 0.290(6) 0.4341(12) 0.492(2) 0.028(6) Uani 1 1 d . . . . .
C1 C -0.189(8) 0.3542(15) 0.731(2) 0.034(9) Uani 1 1 d . . . . .
C2 C -0.154(8) 0.2823(14) 0.786(3) 0.034(10) Uani 1 1 d . . . . .
C3 C -0.207(7) 0.2773(13) 0.706(3) 0.025(7) Uani 1 1 d . . . . .
C4 C -0.211(8) 0.2336(13) 0.671(3) 0.044(13) Uani 1 1 d . . . . .
H4 H -0.232181 0.229951 0.613814 0.052 Uiso 1 1 calc R U . . .
C5 C -0.181(7) 0.1941(15) 0.721(3) 0.036(10) Uani 1 1 d . . . . .
H5 H -0.190982 0.163282 0.698208 0.043 Uiso 1 1 calc R U . . .
C6 C -0.139(6) 0.1993(14) 0.803(3) 0.027(8) Uani 1 1 d . . . . .
H6 H -0.130331 0.171953 0.836445 0.032 Uiso 1 1 calc R U . . .
C7 C -0.108(7) 0.2446(14) 0.839(3) 0.030(9) Uani 1 1 d . . . . .
H7 H -0.060503 0.248931 0.892769 0.036 Uiso 1 1 calc R U . . .
C8 C -0.083(8) 0.3541(14) 0.876(2) 0.034(8) Uani 1 1 d . . . . .
H8A H -0.062301 0.388192 0.865041 0.041 Uiso 1 1 calc R U . . .
H8B H 0.038713 0.340789 0.897287 0.041 Uiso 1 1 calc R U . . .
C9 C -0.247(9) 0.3483(18) 0.942(3) 0.045(12) Uani 1 1 d . . . . .
H9A H -0.364581 0.364083 0.922912 0.068 Uiso 1 1 calc R U . . .
H9B H -0.204573 0.362481 0.993539 0.068 Uiso 1 1 calc R U . . .
H9C H -0.273236 0.314574 0.950304 0.068 Uiso 1 1 calc R U . . .
C10 C 0.260(6) 0.4090(13) 0.559(2) 0.019(6) Uani 1 1 d . . . . .
C11 C 0.289(8) 0.4034(15) 0.425(2) 0.031(10) Uani 1 1 d . . . . .
C12 C 0.239(7) 0.3599(15) 0.457(2) 0.025(8) Uani 1 1 d . . . . .
C13 C 0.215(9) 0.3207(17) 0.410(3) 0.044(14) Uani 1 1 d . . . . .
H13 H 0.180647 0.290876 0.432601 0.053 Uiso 1 1 calc R U . . .
C14 C 0.242(8) 0.3268(15) 0.330(3) 0.034(10) Uani 1 1 d . . . . .
H14 H 0.222096 0.300246 0.295145 0.040 Uiso 1 1 calc R U . . .
C15 C 0.296(8) 0.3688(15) 0.293(3) 0.037(11) Uani 1 1 d . . . . .
H15 H 0.311529 0.370209 0.235364 0.044 Uiso 1 1 calc R U . . .
C16 C 0.329(9) 0.4096(16) 0.341(3) 0.041(12) Uani 1 1 d . . . . .
H16 H 0.373696 0.438624 0.318170 0.050 Uiso 1 1 calc R U . . .
C17 C 0.352(6) 0.4832(14) 0.489(3) 0.025(7) Uani 1 1 d . . . . .
H17A H 0.381889 0.493901 0.545442 0.030 Uiso 1 1 calc R U . . .
H17B H 0.472504 0.485542 0.456491 0.030 Uiso 1 1 calc R U . . .
C18 C 0.207(7) 0.5139(16) 0.454(3) 0.034(9) Uani 1 1 d . . . . .
H18A H 0.168754 0.501807 0.400059 0.051 Uiso 1 1 calc R U . . .
H18B H 0.259796 0.545890 0.447824 0.051 Uiso 1 1 calc R U . . .
H18C H 0.093739 0.514918 0.489871 0.051 Uiso 1 1 calc R U . . .
Au3 Au 0.7535(3) 0.25826(5) 0.16208(10) 0.0255(4) Uani 1 1 d . . . . .
I3 I 0.7635(5) 0.19203(10) 0.05595(16) 0.0309(7) Uani 1 1 d . . . . .
O3 O 0.727(4) 0.2926(9) 0.3274(18) 0.022(6) Uani 1 1 d . . . . .
N3 N 0.789(6) 0.3526(12) 0.251(2) 0.031(6) Uani 1 1 d . . . . .
C19 C 0.753(11) 0.3066(16) 0.252(3) 0.058(19) Uani 1 1 d . . . . .
C20 C 0.779(7) 0.3714(13) 0.330(3) 0.026(8) Uani 1 1 d . . . . .
C21 C 0.737(6) 0.3324(14) 0.379(3) 0.023(8) Uani 1 1 d . . . . .
C22 C 0.717(9) 0.3368(15) 0.464(3) 0.039(13) Uani 1 1 d . . . . .
H22 H 0.687880 0.310501 0.497993 0.047 Uiso 1 1 calc R U . . .
C23 C 0.741(11) 0.3820(16) 0.496(3) 0.06(2) Uani 1 1 d . . . . .
H23 H 0.719163 0.387333 0.552462 0.070 Uiso 1 1 calc R U . . .
C24 C 0.798(8) 0.4201(15) 0.446(3) 0.038(11) Uani 1 1 d . . . . .
H24 H 0.828981 0.449503 0.470809 0.046 Uiso 1 1 calc R U . . .
C25 C 0.810(7) 0.4159(14) 0.361(3) 0.029(9) Uani 1 1 d . . . . .
H25 H 0.838359 0.442148 0.326340 0.034 Uiso 1 1 calc R U . . .
C26 C 0.847(7) 0.3798(14) 0.176(3) 0.035(7) Uani 1 1 d . . . . .
H26A H 0.966596 0.397827 0.187947 0.042 Uiso 1 1 calc R U . . .
H26B H 0.874924 0.357475 0.131219 0.042 Uiso 1 1 calc R U . . .
C27 C 0.698(7) 0.4119(15) 0.151(3) 0.039(10) Uani 1 1 d . . . . .
H27A H 0.727037 0.423772 0.096081 0.059 Uiso 1 1 calc R U . . .
H27B H 0.692008 0.438522 0.189457 0.059 Uiso 1 1 calc R U . . .
H27C H 0.573688 0.395432 0.150525 0.059 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
Au1 Au2 3.260(3) . ?
Au1 I1 2.555(3) . ?
Au1 C1 1.99(4) . ?
Au2 I2 2.556(3) . ?
Au2 C10 2.05(4) . ?
O1 C1 1.38(5) . ?
O1 C3 1.36(5) . ?
O2 C10 1.35(5) . ?
O2 C12 1.35(5) . ?
N1 C1 1.38(5) . ?
N1 C2 1.41(5) . ?
N1 C8 1.43(5) . ?
N2 C10 1.33(5) . ?
N2 C11 1.39(5) . ?
N2 C17 1.45(5) . ?
C2 C3 1.37(6) . ?
C2 C7 1.41(6) . ?
C3 C4 1.36(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.43(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.57(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.38(6) . ?
C11 C16 1.42(6) . ?
C12 C13 1.36(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.34(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.38(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.41(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.45(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Au3 I3 2.554(3) . ?
Au3 C19 2.00(5) . ?
O3 C19 1.31(6) . ?
O3 C21 1.41(5) . ?
N3 C19 1.33(5) . ?
N3 C20 1.39(5) . ?
N3 C26 1.50(5) . ?
C20 C21 1.40(5) . ?
C20 C25 1.37(5) . ?
C21 C22 1.39(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.41(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(6) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.43(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Au1 Au2 85.86(10) . . ?
C1 Au1 Au2 95.6(16) . . ?
C1 Au1 I1 175.5(12) . . ?
I2 Au2 Au1 90.05(10) . . ?
C10 Au2 Au1 92.0(11) . . ?
C10 Au2 I2 174.7(11) . . ?
C3 O1 C1 108(3) . . ?
C10 O2 C12 107(3) . . ?
C1 N1 C2 107(3) . . ?
C1 N1 C8 124(4) . . ?
C2 N1 C8 129(4) . . ?
C10 N2 C11 108(3) . . ?
C10 N2 C17 125(3) . . ?
C11 N2 C17 125(3) . . ?
O1 C1 Au1 120(3) . . ?
O1 C1 N1 108(3) . . ?
N1 C1 Au1 131(3) . . ?
C3 C2 N1 107(4) . . ?
C3 C2 C7 125(4) . . ?
C7 C2 N1 128(4) . . ?
O1 C3 C2 109(3) . . ?
C4 C3 O1 130(4) . . ?
C4 C3 C2 120(4) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118(4) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 122(4) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 113(4) . . ?
C2 C7 H7 123.3 . . ?
C6 C7 H7 123.3 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 112(4) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 Au2 121(3) . . ?
N2 C10 Au2 129(3) . . ?
N2 C10 O2 110(3) . . ?
N2 C11 C16 133(4) . . ?
C12 C11 N2 105(3) . . ?
C12 C11 C16 122(4) . . ?
O2 C12 C11 109(4) . . ?
O2 C12 C13 128(4) . . ?
C13 C12 C11 123(4) . . ?
C12 C13 H13 122.2 . . ?
C14 C13 C12 116(4) . . ?
C14 C13 H13 122.2 . . ?
C13 C14 H14 117.5 . . ?
C13 C14 C15 125(4) . . ?
C15 C14 H14 117.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 121(4) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 123.1 . . ?
C15 C16 C11 114(4) . . ?
C15 C16 H16 123.1 . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 N2 112(4) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 Au3 I3 175.6(15) . . ?
C19 O3 C21 109(3) . . ?
C19 N3 C20 111(4) . . ?
C19 N3 C26 124(4) . . ?
C20 N3 C26 125(3) . . ?
O3 C19 Au3 119(3) . . ?
O3 C19 N3 109(4) . . ?
N3 C19 Au3 131(4) . . ?
N3 C20 C21 104(3) . . ?
C25 C20 N3 133(4) . . ?
C25 C20 C21 123(4) . . ?
C20 C21 O3 107(3) . . ?
C22 C21 O3 132(3) . . ?
C22 C21 C20 122(4) . . ?
C21 C22 H22 121.9 . . ?
C23 C22 C21 116(4) . . ?
C23 C22 H22 121.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 122(4) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 116(4) . . ?
C20 C25 H25 122.1 . . ?
C24 C25 H25 122.1 . . ?
N3 C26 H26A 109.3 . . ?
N3 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 N3 112(4) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
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 . . ?

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
O1 C3 C4 C5 173(5) . . . . ?
O2 C12 C13 C14 -178(5) . . . . ?
N1 C2 C3 O1 2(6) . . . . ?
N1 C2 C3 C4 170(5) . . . . ?
N1 C2 C7 C6 -177(5) . . . . ?
N2 C11 C12 O2 -5(6) . . . . ?
N2 C11 C12 C13 177(5) . . . . ?
N2 C11 C16 C15 -175(6) . . . . ?
C1 O1 C3 C2 -8(6) . . . . ?
C1 O1 C3 C4 -175(6) . . . . ?
C1 N1 C2 C3 5(6) . . . . ?
C1 N1 C2 C7 178(5) . . . . ?
C1 N1 C8 C9 106(5) . . . . ?
C2 N1 C1 Au1 -177(4) . . . . ?
C2 N1 C1 O1 -10(6) . . . . ?
C2 N1 C8 C9 -66(7) . . . . ?
C2 C3 C4 C5 8(8) . . . . ?
C3 O1 C1 Au1 180(3) . . . . ?
C3 O1 C1 N1 11(6) . . . . ?
C3 C2 C7 C6 -6(8) . . . . ?
C3 C4 C5 C6 -4(8) . . . . ?
C4 C5 C6 C7 -5(8) . . . . ?
C5 C6 C7 C2 9(7) . . . . ?
C7 C2 C3 O1 -171(5) . . . . ?
C7 C2 C3 C4 -3(9) . . . . ?
C8 N1 C1 Au1 10(8) . . . . ?
C8 N1 C1 O1 177(5) . . . . ?
C8 N1 C2 C3 178(5) . . . . ?
C8 N1 C2 C7 -9(9) . . . . ?
C10 O2 C12 C11 3(5) . . . . ?
C10 O2 C12 C13 -180(5) . . . . ?
C10 N2 C11 C12 6(5) . . . . ?
C10 N2 C11 C16 -174(6) . . . . ?
C10 N2 C17 C18 -115(5) . . . . ?
C11 N2 C10 Au2 171(3) . . . . ?
C11 N2 C10 O2 -4(5) . . . . ?
C11 N2 C17 C18 78(6) . . . . ?
C11 C12 C13 C14 0(9) . . . . ?
C12 O2 C10 Au2 -175(3) . . . . ?
C12 O2 C10 N2 1(5) . . . . ?
C12 C11 C16 C15 5(8) . . . . ?
C12 C13 C14 C15 2(9) . . . . ?
C13 C14 C15 C16 0(9) . . . . ?
C14 C15 C16 C11 -4(8) . . . . ?
C16 C11 C12 O2 175(5) . . . . ?
C16 C11 C12 C13 -3(9) . . . . ?
C17 N2 C10 Au2 3(7) . . . . ?
C17 N2 C10 O2 -173(4) . . . . ?
C17 N2 C11 C12 174(4) . . . . ?
C17 N2 C11 C16 -6(9) . . . . ?
O3 C21 C22 C23 178(5) . . . . ?
N3 C20 C21 O3 1(5) . . . . ?
N3 C20 C21 C22 179(5) . . . . ?
N3 C20 C25 C24 -176(5) . . . . ?
C19 O3 C21 C20 -3(6) . . . . ?
C19 O3 C21 C22 179(6) . . . . ?
C19 N3 C20 C21 1(6) . . . . ?
C19 N3 C20 C25 178(6) . . . . ?
C19 N3 C26 C27 111(6) . . . . ?
C20 N3 C19 Au3 -177(5) . . . . ?
C20 N3 C19 O3 -3(7) . . . . ?
C20 N3 C26 C27 -73(6) . . . . ?
C20 C21 C22 C23 0(8) . . . . ?
C21 O3 C19 Au3 179(4) . . . . ?
C21 O3 C19 N3 4(7) . . . . ?
C21 C20 C25 C24 0(8) . . . . ?
C21 C22 C23 C24 -5(10) . . . . ?
C22 C23 C24 C25 8(10) . . . . ?
C23 C24 C25 C20 -5(8) . . . . ?
C25 C20 C21 O3 -176(4) . . . . ?
C25 C20 C21 C22 2(8) . . . . ?
C26 N3 C19 Au3 -1(10) . . . . ?
C26 N3 C19 O3 173(4) . . . . ?
C26 N3 C20 C21 -175(4) . . . . ?
C26 N3 C20 C25 1(9) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_pp41
_database_code_depnum_ccdc_archive 'CCDC 2270449'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 Cl2 N2 Ru, C H2 Cl2'
_chemical_formula_sum            'C32 H34 Cl4 N2 Ru'
_chemical_formula_weight         689.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H34 N2 Cl4 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   15.0757(5)
_cell_length_b                   12.3164(2)
_cell_length_c                   18.0889(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.216(5)
_cell_angle_gamma                90
_cell_volume                     3063.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15416
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      71.1510
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    7.535
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0301
1 0 -1 0.0329
9 0 1 0.0254
0 7 4 0.1803
0 -4 -9 0.0503
0 -2 -10 0.0388
-9 0 -1 0.0273
8 -3 1 0.0327
-6 -6 0 0.0572
4 0 8 0.0282
6 0 -11 0.0273
-6 0 -5 0.0263
-4 -7 -3 0.0576
1 -8 -4 0.0624
6 0 5 0.0207
3 -7 3 0.0636
-10 0 3 0.0197

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.048
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
-1.0013 -0.0010 1.0003 -0.1122 -0.0112 0.0027
1.0013 0.0010 -1.0003 0.1122 0.0112 -0.0027
8.6459 0.1408 0.7606 0.5218 0.8526 -0.0270
0.2729 7.4821 3.6346 -0.1758 0.3208 -0.9307
-0.3807 -4.3817 -8.7594 0.4038 -0.7413 0.5361
-0.3793 -1.9975 -10.1715 0.4644 -0.8536 0.2361
-8.6358 0.2986 -0.7754 -0.5217 -0.8527 -0.0280
8.1565 -2.5498 0.8291 0.4944 0.8121 0.3101
-5.9299 -5.8933 -0.2724 -0.3537 -0.5675 0.7435
4.2924 -0.1567 7.5081 -0.0792 0.9966 0.0248
6.2782 -0.2773 -11.2904 0.9427 -0.3333 0.0115
-6.0314 0.0673 -5.4648 -0.1300 -0.9915 -0.0087
-3.5226 -6.6146 -2.8806 -0.0723 -0.5573 0.8272
1.0357 -7.6236 -3.5447 0.2565 -0.1939 0.9469
6.0346 0.0647 5.4603 0.1300 0.9915 -0.0078
3.2397 -6.5776 3.3648 0.0675 0.5640 0.8230
-9.6357 0.2117 2.8865 -0.7600 -0.6498 -0.0108

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.607
_diffrn_reflns_theta_min         3.232
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  96.00   0.50    7.00    --   59.56-136.00  88.00  144
  2  ω     22.00  95.00   0.50    7.00    --   59.56-133.00 -93.00  146
  3  ω    -99.00 -20.00   0.50    7.00    --  -62.07 136.00 152.00  158
  4  ω    -97.00 -18.00   0.50    7.00    --  -62.07 133.00 -25.00  158
  5  ω   -115.00 -67.00   0.50    7.00    --  -71.26-136.00  88.00   96
  6  ω   -106.00 -26.00   0.50    7.00    --  -71.26 133.00 -25.00  160
  7  ω   -116.00 -69.00   0.50    7.00    --  -71.26-133.00 -93.00   94
  8  ω     28.00 109.00   0.50    7.00    --   71.88-136.00  88.00  162
  9  ω     29.00 108.00   0.50    7.00    --   73.45-133.00 -93.00  158
 10  ω     71.00 118.00   0.50    7.00    --   73.45 136.00 152.00   94
 11  ω   -113.00 -32.00   0.50    7.00    --  -75.95 136.00 152.00  162
 12  ω   -102.00 -70.00   0.50    7.00    --  -75.95 133.00 -25.00   64
 13  ω   -119.00 -94.00   0.50    7.00    --  -75.95-133.00 -93.00   50
 14  ω   -119.00 -89.00   0.50    7.00    --  -75.95-136.00  88.00   60
 15  ω     52.00  77.00   0.50    7.00    --   81.22-133.00 -93.00   50
 16  ω     74.00  99.00   0.50    7.00    --   81.22 136.00 152.00   50
 17  ω     38.00 118.00   0.50    7.00    --   81.22-136.00  88.00  160
 18  ω     79.00 104.00   0.50    7.00    --   81.22 133.00 -25.00   50
 19  ω     52.00  81.00   0.50    7.00    --   40.00  64.00 135.95   58
 20  ω     55.00  91.00   0.50    7.00    --   52.00  74.00-115.72   72
 21  ω     61.00  90.00   0.50    7.00    --   56.00  72.00 -61.66   58
 22  ω    -93.00 -59.00   0.50    7.00    --  -56.00 -74.00 168.56   68
 23  ω     10.00  36.00   0.50    7.00    --   59.56 -30.00  30.00   52
 24  ω     73.00 103.00   0.50    7.00    --   64.00  73.00 -18.13   60
 25  ω   -108.00 -74.00   0.50    7.00    --  -64.00 -58.00 -72.90   68
 26  ω   -103.00 -71.00   0.50    7.00    --  -64.00 -58.00 -30.42   64
 27  ω     32.00  82.00   0.50    7.00    --   71.88 -95.00  90.00  100
 28  ω   -115.00 -80.00   0.50    7.00    --  -72.00 -63.00 140.44   70
 29  ω   -105.00 -75.00   0.50    7.00    --  -72.00 -74.00 -36.83   60
 30  ω     35.00  83.00   0.50    7.00    --   73.45 -95.00 -60.00   96
 31  ω     34.00  82.00   0.50    7.00    --   73.45 -95.00 150.00   96
 32  ω   -117.00 -87.00   0.50    7.00    --  -75.95-125.00   0.00   60
 33  ω   -120.00 -88.00   0.50    7.00    --  -75.95-125.00  30.00   64
 34  ω   -118.00 -83.00   0.50    7.00    --  -76.55 -64.00-101.53   70
 35  ω   -121.00 -86.00   0.50    7.00    --  -76.55 -55.00-173.73   70
 36  ω   -110.00 -84.00   0.50    7.00    --  -76.55 -62.00  -2.21   52
 37  ω   -122.00 -86.00   0.50    7.00    --  -76.55 -48.00-132.36   72
 38  ω   -120.00 -85.00   0.50    7.00    --  -76.55 -48.00  92.65   70
 39  ω     36.00 112.00   0.50    7.00    --   81.22-125.00 -90.00  152
 40  ω     40.00 112.00   0.50    7.00    --   81.22-125.00-150.00  144
 41  ω     79.00 112.00   0.50    7.00    --   81.22-125.00-180.00   66
 42  ω     85.00 112.00   0.50    7.00    --   81.22-125.00   0.00   54
 43  ω     42.00  68.00   0.50    7.00    --   81.22-125.00   0.00   52
 44  ω     80.00 126.00   0.50    7.00    --   81.22 125.00-180.00   92
 45  ω     82.00 126.00   0.50    7.00    --   81.22 125.00  30.00   88
 46  ω     82.00 108.00   0.50    7.00    --   81.22 125.00-120.00   52
 47  ω     81.00 127.00   0.50    7.00    --   81.22 125.00 120.00   92
 48  ω     57.00 112.00   0.50    7.00    --   81.22-125.00 -30.00  110
 49  ω     44.00  92.00   0.50    7.00    --   81.22 -95.00 -30.00   96
 50  ω     87.00 112.00   0.50    7.00    --   81.22-125.00 120.00   50
 51  ω     35.00  75.00   0.50    7.00    --   81.22-125.00 120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0645776000
_diffrn_orient_matrix_UB_12      -0.0027711000
_diffrn_orient_matrix_UB_13      -0.0475227000
_diffrn_orient_matrix_UB_21      0.0915365000
_diffrn_orient_matrix_UB_22      0.0004802000
_diffrn_orient_matrix_UB_23      0.0804093000
_diffrn_orient_matrix_UB_31      -0.0012068000
_diffrn_orient_matrix_UB_32      -0.1250150000
_diffrn_orient_matrix_UB_33      0.0013836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             6163
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.240
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.042
_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)+(0.0911P)²+15.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1899
_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:
 C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34935(4) 0.55653(4) 0.73967(3) 0.03171(17) Uani 1 1 d . . . . .
Cl1 Cl 0.34066(13) 0.68661(12) 0.63476(10) 0.0390(4) Uani 1 1 d . . . . .
Cl2 Cl 0.25652(12) 0.68985(12) 0.77396(10) 0.0365(4) Uani 1 1 d . . . . .
N1 N 0.1923(4) 0.4492(4) 0.5838(3) 0.0342(12) Uani 1 1 d . . . . .
N2 N 0.1429(4) 0.4539(4) 0.6819(3) 0.0323(12) Uani 1 1 d . . . . .
C1 C 0.2194(5) 0.4823(5) 0.6618(4) 0.0326(14) Uani 1 1 d . . . . .
C2 C 0.1017(5) 0.4004(5) 0.5544(4) 0.0333(14) Uani 1 1 d . . . . .
C3 C 0.0439(5) 0.3582(5) 0.4780(4) 0.0376(15) Uani 1 1 d . . . . .
H3 H 0.065524 0.356978 0.435541 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0468(5) 0.3181(5) 0.4672(4) 0.0388(15) Uani 1 1 d . . . . .
H4 H -0.088244 0.288968 0.416030 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0783(5) 0.3196(5) 0.5293(4) 0.0377(15) Uani 1 1 d . . . . .
H5 H -0.140731 0.291377 0.519798 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0200(5) 0.3618(5) 0.6057(4) 0.0365(15) Uani 1 1 d . . . . .
H6 H -0.040909 0.362157 0.648567 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0696(5) 0.4029(5) 0.6157(4) 0.0325(14) Uani 1 1 d . . . . .
C8 C 0.2445(5) 0.4642(5) 0.5326(4) 0.0358(14) Uani 1 1 d . . . . .
H8A H 0.300770 0.512518 0.560916 0.043 Uiso 1 1 calc R U . . .
H8B H 0.201040 0.501182 0.482128 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2811(5) 0.3593(5) 0.5103(4) 0.0354(15) Uani 1 1 d . . . . .
C10 C 0.3022(6) 0.3596(6) 0.4423(5) 0.0472(18) Uani 1 1 d . . . . .
H10 H 0.286393 0.421217 0.407668 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3460(8) 0.2704(7) 0.4248(6) 0.066(3) Uani 1 1 d . . . . .
H11 H 0.360539 0.271070 0.378431 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3687(7) 0.1798(7) 0.4750(6) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.400250 0.119286 0.463754 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3456(6) 0.1779(6) 0.5405(5) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.359881 0.115281 0.574032 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3015(5) 0.2667(5) 0.5582(5) 0.0402(16) Uani 1 1 d . . . . .
H14 H 0.285061 0.264183 0.603598 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1441(5) 0.4553(5) 0.7624(5) 0.0361(15) Uani 1 1 d . . . . .
H15A H 0.202392 0.495555 0.799160 0.043 Uiso 1 1 calc R U . . .
H15B H 0.149770 0.379811 0.782619 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0547(5) 0.5069(5) 0.7656(4) 0.0337(14) Uani 1 1 d . . . . .
C17 C 0.0060(5) 0.4548(6) 0.8059(5) 0.0413(16) Uani 1 1 d . . . . .
H17 H 0.027323 0.385479 0.829582 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0736(6) 0.5036(7) 0.8115(5) 0.052(2) Uani 1 1 d . . . . .
H18 H -0.105719 0.467535 0.840024 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1071(6) 0.6024(6) 0.7770(5) 0.0489(19) Uani 1 1 d . . . . .
H19 H -0.162290 0.634301 0.781022 0.059 Uiso 1 1 calc R U . . .
C20 C -0.0596(5) 0.6555(6) 0.7362(5) 0.0465(18) Uani 1 1 d . . . . .
H20 H -0.082383 0.724278 0.712035 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0214(5) 0.6085(6) 0.7303(4) 0.0379(15) Uani 1 1 d . . . . .
H21 H 0.053985 0.645288 0.702470 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4062(5) 0.4850(6) 0.8633(4) 0.0403(16) Uani 1 1 d . . . . .
C23 C 0.4614(5) 0.5783(5) 0.8643(4) 0.0370(15) Uani 1 1 d . . . . .
H23 H 0.467239 0.634785 0.901801 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5077(5) 0.5899(6) 0.8117(5) 0.0404(16) Uani 1 1 d . . . . .
H24 H 0.546218 0.652358 0.815341 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4973(5) 0.5085(6) 0.7526(5) 0.0399(16) Uani 1 1 d . . . . .
C26 C 0.4421(5) 0.4146(5) 0.7503(5) 0.0393(16) Uani 1 1 d . . . . .
H26 H 0.435403 0.358431 0.712339 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3960(5) 0.4047(5) 0.8057(4) 0.0379(16) Uani 1 1 d . . . . .
H27 H 0.357908 0.342223 0.803043 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3621(6) 0.4750(7) 0.9231(5) 0.0490(18) Uani 1 1 d . . . . .
H28A H 0.322768 0.539591 0.920143 0.074 Uiso 1 1 calc R U . . .
H28B H 0.413745 0.468562 0.977821 0.074 Uiso 1 1 calc R U . . .
H28C H 0.320652 0.410313 0.910681 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5536(6) 0.5213(7) 0.7005(5) 0.052(2) Uani 1 1 d . . . . .
H29 H 0.553066 0.600280 0.687622 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5144(7) 0.4614(10) 0.6213(6) 0.075(3) Uani 1 1 d . . . . .
H30A H 0.514090 0.383291 0.631465 0.113 Uiso 1 1 calc R U . . .
H30B H 0.555507 0.476041 0.592258 0.113 Uiso 1 1 calc R U . . .
H30C H 0.447840 0.485830 0.588397 0.113 Uiso 1 1 calc R U . . .
C31 C 0.6589(6) 0.4903(10) 0.7524(6) 0.070(3) Uani 1 1 d . . . . .
H31A H 0.686645 0.541308 0.797671 0.105 Uiso 1 1 calc R U . . .
H31B H 0.696559 0.493059 0.719261 0.105 Uiso 1 1 calc R U . . .
H31C H 0.661246 0.416567 0.773477 0.105 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3196(3) 0.8890(2) 0.46898(17) 0.0872(9) Uani 1 1 d . . . . .
Cl4 Cl 0.25076(19) 0.6980(2) 0.36693(17) 0.0718(7) Uani 1 1 d . . . . .
C32 C 0.3480(8) 0.7576(8) 0.4498(6) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.363215 0.712282 0.498719 0.082 Uiso 1 1 calc R U . . .
H32B H 0.406574 0.759779 0.438001 0.082 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
Ru1 Cl1 2.4456(16) . ?
Ru1 Cl2 2.3984(16) . ?
Ru1 C1 2.097(7) . ?
Ru1 C22 2.222(7) . ?
Ru1 C23 2.210(7) . ?
Ru1 C24 2.239(7) . ?
Ru1 C25 2.225(7) . ?
Ru1 C26 2.197(6) . ?
Ru1 C27 2.174(6) . ?
N1 C1 1.359(8) . ?
N1 C2 1.383(8) . ?
N1 C8 1.453(8) . ?
N2 C1 1.390(9) . ?
N2 C7 1.402(8) . ?
N2 C15 1.448(9) . ?
C2 C3 1.396(9) . ?
C2 C7 1.382(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(9) . ?
C9 C10 1.392(10) . ?
C9 C14 1.389(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(10) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(9) . ?
C16 C17 1.385(10) . ?
C16 C21 1.401(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(10) . ?
C22 C27 1.399(10) . ?
C22 C28 1.490(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.426(10) . ?
C25 C26 1.416(9) . ?
C25 C29 1.512(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.439(10) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.500(12) . ?
C29 C31 1.525(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Cl3 C32 1.746(10) . ?
Cl4 C32 1.770(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
Cl2 Ru1 Cl1 84.32(6) . . ?
C1 Ru1 Cl1 91.52(19) . . ?
C1 Ru1 Cl2 89.37(18) . . ?
C1 Ru1 C22 111.8(3) . . ?
C1 Ru1 C23 148.3(3) . . ?
C1 Ru1 C24 161.9(3) . . ?
C1 Ru1 C25 125.1(3) . . ?
C1 Ru1 C26 95.6(2) . . ?
C1 Ru1 C27 89.8(3) . . ?
C22 Ru1 Cl1 156.37(19) . . ?
C22 Ru1 Cl2 92.1(2) . . ?
C22 Ru1 C24 66.9(3) . . ?
C22 Ru1 C25 80.4(3) . . ?
C23 Ru1 Cl1 119.16(19) . . ?
C23 Ru1 Cl2 86.33(17) . . ?
C23 Ru1 C22 37.2(3) . . ?
C23 Ru1 C24 36.6(3) . . ?
C23 Ru1 C25 67.1(3) . . ?
C24 Ru1 Cl1 92.1(2) . . ?
C24 Ru1 Cl2 108.65(19) . . ?
C25 Ru1 Cl1 89.3(2) . . ?
C25 Ru1 Cl2 145.17(19) . . ?
C25 Ru1 C24 37.3(3) . . ?
C26 Ru1 Cl1 114.8(2) . . ?
C26 Ru1 Cl2 160.1(2) . . ?
C26 Ru1 C22 68.2(3) . . ?
C26 Ru1 C23 79.3(3) . . ?
C26 Ru1 C24 66.9(3) . . ?
C26 Ru1 C25 37.4(2) . . ?
C27 Ru1 Cl1 153.1(2) . . ?
C27 Ru1 Cl2 122.6(2) . . ?
C27 Ru1 C22 37.1(3) . . ?
C27 Ru1 C23 66.7(3) . . ?
C27 Ru1 C24 79.1(3) . . ?
C27 Ru1 C25 68.2(3) . . ?
C27 Ru1 C26 38.4(3) . . ?
C1 N1 C2 111.0(6) . . ?
C1 N1 C8 127.8(6) . . ?
C2 N1 C8 121.1(6) . . ?
C1 N2 C7 109.7(5) . . ?
C1 N2 C15 126.2(5) . . ?
C7 N2 C15 123.0(6) . . ?
N1 C1 Ru1 128.9(5) . . ?
N1 C1 N2 105.6(5) . . ?
N2 C1 Ru1 125.5(5) . . ?
N1 C2 C3 131.3(6) . . ?
C7 C2 N1 107.3(6) . . ?
C7 C2 C3 121.4(6) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.8(7) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(7) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(6) . . ?
C7 C6 H6 121.6 . . ?
C2 C7 N2 106.4(6) . . ?
C2 C7 C6 122.1(6) . . ?
C6 C7 N2 131.4(6) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C9 114.3(5) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C10 C9 C8 118.1(6) . . ?
C14 C9 C8 122.9(6) . . ?
C14 C9 C10 118.8(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(8) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(7) . . ?
C13 C14 H14 119.7 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
N2 C15 C16 113.6(6) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 C21 119.0(6) . . ?
C21 C16 C15 121.0(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(7) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(7) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 Ru1 70.9(4) . . ?
C23 C22 C28 119.6(7) . . ?
C27 C22 Ru1 69.6(4) . . ?
C27 C22 C23 117.9(7) . . ?
C27 C22 C28 122.5(7) . . ?
C28 C22 Ru1 131.4(5) . . ?
Ru1 C23 H23 128.7 . . ?
C22 C23 Ru1 71.9(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 Ru1 72.8(4) . . ?
C24 C23 C22 121.9(7) . . ?
C24 C23 H23 119.0 . . ?
Ru1 C24 H24 131.7 . . ?
C23 C24 Ru1 70.6(4) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(6) . . ?
C25 C24 Ru1 70.9(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 Ru1 71.9(4) . . ?
C24 C25 C29 118.5(6) . . ?
C26 C25 Ru1 70.2(4) . . ?
C26 C25 C24 118.6(7) . . ?
C26 C25 C29 122.6(7) . . ?
C29 C25 Ru1 134.5(6) . . ?
Ru1 C26 H26 129.9 . . ?
C25 C26 Ru1 72.4(4) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(6) . . ?
C27 C26 Ru1 69.9(3) . . ?
C27 C26 H26 120.2 . . ?
Ru1 C27 H27 128.0 . . ?
C22 C27 Ru1 73.3(4) . . ?
C22 C27 C26 121.5(6) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 Ru1 71.6(4) . . ?
C26 C27 H27 119.3 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.1 . . ?
C25 C29 C31 107.4(7) . . ?
C30 C29 C25 116.2(7) . . ?
C30 C29 H29 107.1 . . ?
C30 C29 C31 111.6(7) . . ?
C31 C29 H29 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl3 C32 Cl4 111.5(6) . . ?
Cl3 C32 H32A 109.3 . . ?
Cl3 C32 H32B 109.3 . . ?
Cl4 C32 H32A 109.3 . . ?
Cl4 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?

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 C22 C23 C24 -55.2(6) . . . . ?
Ru1 C22 C27 C26 55.3(6) . . . . ?
Ru1 C23 C24 C25 -52.4(6) . . . . ?
Ru1 C24 C25 C26 -54.3(6) . . . . ?
Ru1 C24 C25 C29 131.4(7) . . . . ?
Ru1 C25 C26 C27 -53.6(6) . . . . ?
Ru1 C25 C29 C30 -65.5(11) . . . . ?
Ru1 C25 C29 C31 168.8(6) . . . . ?
Ru1 C26 C27 C22 -56.1(6) . . . . ?
N1 C2 C3 C4 -177.4(6) . . . . ?
N1 C2 C7 N2 -0.1(7) . . . . ?
N1 C2 C7 C6 179.0(6) . . . . ?
N1 C8 C9 C10 159.0(7) . . . . ?
N1 C8 C9 C14 -26.3(10) . . . . ?
N2 C15 C16 C17 132.0(6) . . . . ?
N2 C15 C16 C21 -49.7(8) . . . . ?
C1 N1 C2 C3 177.4(7) . . . . ?
C1 N1 C2 C7 0.3(7) . . . . ?
C1 N1 C8 C9 113.7(7) . . . . ?
C1 N2 C7 C2 -0.1(7) . . . . ?
C1 N2 C7 C6 -179.1(7) . . . . ?
C1 N2 C15 C16 134.4(6) . . . . ?
C2 N1 C1 Ru1 178.0(5) . . . . ?
C2 N1 C1 N2 -0.4(7) . . . . ?
C2 N1 C8 C9 -69.3(8) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C2 C7 N2 -177.6(6) . . . . ?
C3 C2 C7 C6 1.6(10) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C4 C5 C6 C7 0.8(10) . . . . ?
C5 C6 C7 N2 177.3(6) . . . . ?
C5 C6 C7 C2 -1.6(10) . . . . ?
C7 N2 C1 Ru1 -178.1(4) . . . . ?
C7 N2 C1 N1 0.3(7) . . . . ?
C7 N2 C15 C16 -58.7(7) . . . . ?
C7 C2 C3 C4 -0.6(10) . . . . ?
C8 N1 C1 Ru1 -4.8(10) . . . . ?
C8 N1 C1 N2 176.8(6) . . . . ?
C8 N1 C2 C3 0.0(11) . . . . ?
C8 N1 C2 C7 -177.1(5) . . . . ?
C8 C9 C10 C11 172.6(8) . . . . ?
C8 C9 C14 C13 -172.1(7) . . . . ?
C9 C10 C11 C12 0.3(15) . . . . ?
C10 C9 C14 C13 2.6(11) . . . . ?
C10 C11 C12 C13 1.6(16) . . . . ?
C11 C12 C13 C14 -1.4(15) . . . . ?
C12 C13 C14 C9 -0.7(13) . . . . ?
C14 C9 C10 C11 -2.4(12) . . . . ?
C15 N2 C1 Ru1 -9.7(8) . . . . ?
C15 N2 C1 N1 168.7(5) . . . . ?
C15 N2 C7 C2 -169.0(5) . . . . ?
C15 N2 C7 C6 12.0(10) . . . . ?
C15 C16 C17 C18 177.6(7) . . . . ?
C15 C16 C21 C20 -178.2(7) . . . . ?
C16 C17 C18 C19 1.0(12) . . . . ?
C17 C16 C21 C20 0.1(10) . . . . ?
C17 C18 C19 C20 -0.7(13) . . . . ?
C18 C19 C20 C21 0.0(12) . . . . ?
C19 C20 C21 C16 0.3(11) . . . . ?
C21 C16 C17 C18 -0.7(11) . . . . ?
C22 C23 C24 Ru1 54.8(6) . . . . ?
C22 C23 C24 C25 2.4(11) . . . . ?
C23 C22 C27 Ru1 -53.7(6) . . . . ?
C23 C22 C27 C26 1.6(10) . . . . ?
C23 C24 C25 Ru1 52.2(6) . . . . ?
C23 C24 C25 C26 -2.1(10) . . . . ?
C23 C24 C25 C29 -176.3(7) . . . . ?
C24 C25 C26 Ru1 55.1(6) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C24 C25 C29 C30 -157.7(8) . . . . ?
C24 C25 C29 C31 76.6(9) . . . . ?
C25 C26 C27 Ru1 54.7(6) . . . . ?
C25 C26 C27 C22 -1.3(10) . . . . ?
C26 C25 C29 C30 28.3(12) . . . . ?
C26 C25 C29 C31 -97.4(9) . . . . ?
C27 C22 C23 Ru1 53.1(6) . . . . ?
C27 C22 C23 C24 -2.1(10) . . . . ?
C28 C22 C23 Ru1 -127.4(7) . . . . ?
C28 C22 C23 C24 177.4(7) . . . . ?
C28 C22 C27 Ru1 126.8(7) . . . . ?
C28 C22 C27 C26 -177.9(7) . . . . ?
C29 C25 C26 Ru1 -130.9(7) . . . . ?
C29 C25 C26 C27 175.6(7) . . . . ?

_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 2.015
_oxdiff_exptl_absorpt_empirical_full_min 0.247
####################################################################### 
# 
# 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_pp83
_database_code_depnum_ccdc_archive 'CCDC 2270448'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H9 Au Br N S'
_chemical_formula_sum            'C9 H9 Au Br N S'
_chemical_formula_weight         440.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H9 N1 S1 Br1 Au1'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4314(4)
_cell_length_b                   9.4384(2)
_cell_length_c                   13.8055(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.094(2)
_cell_angle_gamma                90
_cell_volume                     2135.56(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10831
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      37.0240
_cell_measurement_theta_min      2.4700
_shelx_estimated_absorpt_T_max   0.274
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    17.667
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (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 light yellow'
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0436
-2 0 1 0.0901
-1 0 -2 0.0552
-1 0 -1 0.0616
2 0 1 0.1358
-2 0 -1 0.0785
1 0 2 0.0832
0 1 2 0.0944
0 -1 -2 0.0764
1 1 1 0.1105
-1 -2 -2 0.0830
-1 1 1 0.0980
1 -1 -1 0.0904
9 11 8 0.1100
-8 -11 -8 0.0847
-21 -6 -1 0.0769
6 12 -7 0.1011
18 -8 1 0.1057
-6 -12 7 0.0821
-10 12 -3 0.0953
-18 8 -1 0.0951
-13 -10 7 0.0802
1 -2 19 0.0511
-10 -1 18 0.0636
-2 2 19 0.0572
20 7 -3 0.1342
0 8 -16 0.0682
-15 6 -10 0.0824
10 -9 10 0.0939
5 6 -17 0.0753

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.099
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0000 -1.0000 -0.0498 0.0110 -0.0075
-2.0000 0.0000 1.0000 0.0321 -0.0049 0.0920
-1.0000 0.0000 -2.0000 -0.1084 0.0251 0.0273
-1.0000 0.0000 -1.0000 -0.0586 0.0141 0.0348
2.0000 -0.0000 1.0000 0.0675 -0.0172 -0.0771
-2.0000 0.0000 -1.0000 -0.0675 0.0172 0.0771
1.0000 -0.0000 2.0000 0.1084 -0.0251 -0.0273
-0.0000 1.0000 2.0000 0.1160 0.0512 0.0131
0.0000 -1.0000 -2.0000 -0.1160 -0.0512 -0.0131
1.0000 1.0000 1.0000 0.0751 0.0592 -0.0367
-1.0000 -2.0000 -2.0000 -0.1413 -0.1214 0.0311
-1.0000 1.0000 1.0000 0.0574 0.0653 0.0479
1.0000 -1.0000 -1.0000 -0.0574 -0.0653 -0.0479
8.7863 10.9048 7.8401 0.6474 0.6854 -0.3331
-7.8342 -11.0488 -8.1556 -0.6571 -0.6955 0.2908
-20.8913 -5.5812 -0.7587 -0.3144 -0.3361 0.8878
6.2339 12.0825 -6.6341 -0.0761 0.9390 -0.3354
17.6895 -8.4986 0.7237 0.0525 -0.6851 -0.7266
-6.2245 -12.0841 6.6332 0.0761 -0.9391 0.3350
-10.1907 11.6168 -3.4878 -0.0724 0.9208 0.3832
-17.7203 8.4787 -0.7091 -0.0524 0.6835 0.7280
-13.1396 -10.1123 6.9673 0.0641 -0.7770 0.6262
1.0569 -1.5843 19.1893 0.9383 -0.3306 0.1015
-9.8603 -1.4632 18.0224 0.7857 -0.2753 0.5540
-2.3547 2.4543 19.1179 0.9711 -0.0235 0.2377
19.9136 6.6198 -3.4537 0.1132 0.4616 -0.8798
0.0498 7.9405 -15.5811 -0.6443 0.7531 -0.1331
-15.3961 6.3731 -10.2026 -0.5390 0.6267 0.5629
9.7995 -9.3855 10.4543 0.4524 -0.8329 -0.3188
4.8333 6.4973 -16.7388 -0.6833 0.6454 -0.3413

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.024
_diffrn_reflns_theta_min         2.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  37.00   0.50    3.00    --  -12.00  35.00  66.51   86
  2  ω      9.00  48.00   0.50    3.00    --   -0.80  38.00 -13.06   78
  3  ω    -13.00  38.00   0.50    3.00    --  -12.00  29.00 115.66  102
  4  ω    -11.00  36.00   0.50    3.00    --  -12.00  30.00 -83.97   94
  5  ω     14.00  40.00   0.50    3.00    --   12.00-119.00-174.78   52
  6  ω      3.00  38.00   0.50    3.00    --   -0.80  72.00-160.77   70
  7  ω    -11.00  30.00   0.50    3.00    --   -0.80  95.00 -91.41   82
  8  ω    -11.00  30.00   0.50    3.00    --   -0.80  95.00  70.18   82
  9  ω    -11.00  33.00   0.50    3.00    --   -0.80  94.00 144.96   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088422000
_diffrn_orient_matrix_UB_12      0.0164667000
_diffrn_orient_matrix_UB_13      0.0497687000
_diffrn_orient_matrix_UB_21      -0.0030810000
_diffrn_orient_matrix_UB_22      0.0732577000
_diffrn_orient_matrix_UB_23      -0.0110127000
_diffrn_orient_matrix_UB_31      -0.0422711000
_diffrn_orient_matrix_UB_32      -0.0018547000
_diffrn_orient_matrix_UB_33      0.0074627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4154
_reflns_number_total             5634
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.81237(2) 0.37507(2) 0.44594(2) 0.02909(4) Uani 1 1 d . . . . .
Br1 Br 0.89149(2) 0.21670(3) 0.35402(2) 0.03591(7) Uani 1 1 d . . . . .
S1 S 0.77608(4) 0.56995(7) 0.63210(5) 0.02962(14) Uani 1 1 d . . . . .
N1 N 0.68109(14) 0.5818(2) 0.48132(17) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.74835(18) 0.5149(3) 0.5158(2) 0.0290(5) Uani 1 1 d . . . . .
C2 C 0.69293(17) 0.6843(3) 0.6349(2) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.67103(18) 0.7736(3) 0.7084(2) 0.0323(6) Uani 1 1 d . . . . .
H3 H 0.702524 0.779061 0.768747 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6010(2) 0.8547(3) 0.6901(3) 0.0353(6) Uani 1 1 d . . . . .
H4 H 0.584149 0.916654 0.739092 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5549(2) 0.8472(3) 0.6012(3) 0.0346(6) Uani 1 1 d . . . . .
H5 H 0.507493 0.904474 0.590793 0.042 Uiso 1 1 calc R U . . .
C6 C 0.57676(17) 0.7587(3) 0.5285(2) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.544975 0.753492 0.468394 0.038 Uiso 1 1 calc R U . . .
C7 C 0.64707(17) 0.6763(3) 0.54543(19) 0.0262(5) Uani 1 1 d . . . . .
C8 C 0.64337(17) 0.5588(3) 0.3822(2) 0.0304(5) Uani 1 1 d . . . . .
H8A H 0.685762 0.527957 0.339234 0.036 Uiso 1 1 calc R U . . .
H8B H 0.620120 0.649180 0.356428 0.036 Uiso 1 1 calc R U . . .
C9 C 0.57664(18) 0.4480(3) 0.3812(2) 0.0332(6) Uani 1 1 d . . . . .
H9A H 0.555480 0.430343 0.314111 0.050 Uiso 1 1 calc R U . . .
H9B H 0.532373 0.482007 0.419093 0.050 Uiso 1 1 calc R U . . .
H9C H 0.598912 0.359864 0.409764 0.050 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
Au1 Br1 2.4023(3) . ?
Au1 C1 1.981(3) . ?
S1 C1 1.718(3) . ?
S1 C2 1.744(3) . ?
N1 C1 1.331(4) . ?
N1 C7 1.401(4) . ?
N1 C8 1.478(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 176.45(8) . . ?
C1 S1 C2 92.98(14) . . ?
C1 N1 C7 115.8(2) . . ?
C1 N1 C8 123.0(3) . . ?
C7 N1 C8 121.3(2) . . ?
S1 C1 Au1 122.81(16) . . ?
N1 C1 Au1 126.8(2) . . ?
N1 C1 S1 110.4(2) . . ?
C3 C2 S1 129.6(2) . . ?
C3 C2 C7 121.8(3) . . ?
C7 C2 S1 108.6(2) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(3) . . ?
C7 C6 H6 120.9 . . ?
N1 C7 C2 112.2(2) . . ?
C6 C7 N1 127.7(2) . . ?
C6 C7 C2 120.2(3) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.4(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
S1 C2 C3 C4 179.5(2) . . . . ?
S1 C2 C7 N1 -0.4(3) . . . . ?
S1 C2 C7 C6 -179.8(2) . . . . ?
C1 S1 C2 C3 -179.5(3) . . . . ?
C1 S1 C2 C7 -0.4(2) . . . . ?
C1 N1 C7 C2 1.4(3) . . . . ?
C1 N1 C7 C6 -179.3(3) . . . . ?
C1 N1 C8 C9 94.3(3) . . . . ?
C2 S1 C1 Au1 179.54(17) . . . . ?
C2 S1 C1 N1 1.2(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C7 N1 178.8(2) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 N1 -178.7(3) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C7 N1 C1 Au1 -179.96(19) . . . . ?
C7 N1 C1 S1 -1.7(3) . . . . ?
C7 N1 C8 C9 -85.3(3) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C8 N1 C1 Au1 0.4(4) . . . . ?
C8 N1 C1 S1 178.72(19) . . . . ?
C8 N1 C7 C2 -179.0(2) . . . . ?
C8 N1 C7 C6 0.3(4) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_pp116
_database_code_depnum_ccdc_archive 'CCDC 2395164'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_PLAT971_pp116               
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Pt1             7.29 eA-3  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_vrf_PLAT973_pp116               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt2       5.71 eA-3  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_vrf_PLAT342_pp116               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.037 Ang.  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_vrf_PLAT972_pp116               
;
PROBLEM: Check Calcd Resid. Dens.  1.09Ang From Pt1            -2.69 eA-3  
RESPONSE: The crystal quality was very poor and the diffraction pattern
          was very messy. However, it represents the best possible data
		  after multiple recrystallization attempts.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H10 I2 N2 O Pt'
_chemical_formula_sum            'C9 H10 I2 N2 O Pt'
_chemical_formula_weight         611.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H10 I2 N2 O Pt'
_chemical_oxdiff_usercomment     'CRYSTALLISED FROM DCM, THF, PENTANE'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8706(3)
_cell_length_b                   15.3280(7)
_cell_length_c                   19.8300(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.089(4)
_cell_angle_gamma                90
_cell_volume                     2696.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6292
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.3220
_cell_measurement_theta_min      4.4400
_shelx_estimated_absorpt_T_max   0.169
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    55.266
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0282
0 0 1 0.0403
0 -1 0 0.0245
0 1 0 0.0320
1 -1 0 0.0346
-1 1 0 0.0319
1 1 2 0.0418
-1 -1 -2 0.0208
1 0 -1 0.0352
-1 0 1 0.0256
0 -1 -2 0.0271
0 1 2 0.0381
1 1 1 0.0371
-1 -1 -1 0.0161
0 1 -1 0.0375
0 -1 1 0.0333

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 -1.0000 0.0117 0.0605 0.0473
-0.0000 -0.0000 1.0000 -0.0117 -0.0605 -0.0473
-0.0000 -1.0000 -0.0000 0.0971 -0.0247 0.0076
0.0000 1.0000 0.0000 -0.0971 0.0247 -0.0076
1.0000 -0.9999 -0.0000 0.0608 -0.1251 0.1446
-1.0000 0.9999 0.0000 -0.0608 0.1251 -0.1446
1.0000 1.0001 2.0000 -0.1568 -0.1968 0.0347
-1.0000 -1.0001 -2.0000 0.1568 0.1968 -0.0347
1.0000 0.0001 -1.0000 -0.0247 -0.0400 0.1843
-1.0000 -0.0001 1.0000 0.0247 0.0400 -0.1843
0.0000 -1.0000 -2.0000 0.1205 0.0963 0.1023
-0.0000 1.0000 2.0000 -0.1205 -0.0963 -0.1023
1.0000 1.0001 1.0000 -0.1452 -0.1363 0.0820
-1.0000 -1.0001 -1.0000 0.1452 0.1363 -0.0820
0.0000 1.0000 -1.0000 -0.0855 0.0851 0.0397
-0.0000 -1.0000 1.0000 0.0855 -0.0851 -0.0397

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21502
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.951
_diffrn_reflns_theta_min         3.645
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  68.00   0.50    2.50    --   66.00 -95.00 120.00   70
  2  ω     32.00  67.00   0.50    2.50    --   66.00 -95.00  30.00   70
  3  ω    -72.00 -29.00   0.50    2.50    --  -66.95   0.00-150.00   86
  4  ω   -107.00 -78.00   0.50    2.50    --  -66.95 -15.00-120.00   58
  5  ω    -62.00 -37.00   0.50    2.50    --  -66.95 -15.00-120.00   50
  6  ω     32.00  99.00   0.50    2.50    --   69.35   0.00  60.00  134
  7  ω     34.00  60.00   0.50    2.50    --   69.35 -95.00-180.00   52
  8  ω     33.00  78.00   0.50    2.50    --   69.35 -95.00 -90.00   90
  9  ω     35.00  69.00   0.50    2.50    --   69.35 -95.00   0.00   68
 10  ω     32.00  57.00   0.50    2.50    --   69.35 -95.00 -60.00   50
 11  ω     61.00  95.00   0.50    2.50    --   69.35-125.00 -90.00   68
 12  ω    -72.00 -37.00   0.50    2.50    --  -69.35   0.00 -60.00   70
 13  ω    -64.00 -38.00   0.50    2.50    --  -69.35 125.00  30.00   52
 14  ω    -65.00 -40.00   0.50    2.50    --  -69.35   0.00 150.00   50
 15  ω   -115.00 -42.00   0.50    2.50    --  -74.75 145.00 117.50  146
 16  ω     74.00 105.00   0.50    2.50    --   78.13-125.00-180.00   62
 17  ω     37.00  65.00   0.50    2.50    --   78.13-125.00-180.00   56
 18  ω     47.00 114.00   0.50    2.50    --   78.13  15.00 -90.00  134
 19  ω     37.00  63.00   0.50    2.50    --   78.13-125.00   0.00   52
 20  ω     77.00 104.00   0.50    2.50    --   78.13-125.00 -30.00   54
 21  ω     61.00  86.00   0.50    2.50    --   78.13 -95.00 120.00   50
 22  ω     41.00  81.00   0.50    2.50    --   78.13   0.00-180.00   80
 23  ω     50.00 111.00   0.50    2.50    --   78.13  15.00 120.00  122
 24  ω     79.00 105.00   0.50    2.50    --   78.13-125.00 -60.00   52
 25  ω     47.00  74.00   0.50    2.50    --   78.13 -95.00 -30.00   54
 26  ω     80.00 105.00   0.50    2.50    --   78.13-125.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0363299000
_diffrn_orient_matrix_UB_12      -0.0971434000
_diffrn_orient_matrix_UB_13      -0.0116726000
_diffrn_orient_matrix_UB_21      -0.1004646000
_diffrn_orient_matrix_UB_22      0.0246521000
_diffrn_orient_matrix_UB_23      -0.0604883000
_diffrn_orient_matrix_UB_31      0.1369551000
_diffrn_orient_matrix_UB_32      -0.0076427000
_diffrn_orient_matrix_UB_33      -0.0473077000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3379
_reflns_number_total             5212
_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 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         7.408
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.506
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C13
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim C12 \\sim C10 \\sim C17 \\sim O2 \\sim C16 \\sim N3 \\sim C14 \\sim
C11 \\sim C18 \\sim C15 \\sim C13: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C11(H11), C12(H12)
5.b Fitted pentagon refined as free rotating group:
 C10(O2,C11,C12,N3)
5.c Fitted hexagon refined as free rotating group:
 N4(C18,C17,C16,C15,C14)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Pt1 Pt 0.25373(9) 0.76089(6) 0.51070(6) 0.0602(4) Uani 1 1 d . . . . .
I1 I -0.03504(15) 0.78568(11) 0.52015(10) 0.0699(5) Uani 1 1 d . . . . .
I2 I 0.54266(15) 0.74044(12) 0.49839(10) 0.0755(5) Uani 1 1 d . . . . .
O1 O 0.3474(18) 0.8899(12) 0.6092(9) 0.073(4) Uani 1 1 d . . . . .
N1 N 0.281(2) 0.9582(13) 0.5188(11) 0.069(4) Uani 1 1 d . . . . .
N2 N 0.2155(19) 0.6390(13) 0.4784(11) 0.068(4) Uani 1 1 d . . . . .
C1 C 0.294(2) 0.8802(16) 0.5449(13) 0.063(4) Uani 1 1 d . . . . .
C2 C 0.378(3) 0.9759(18) 0.6166(15) 0.077(6) Uani 1 1 d . . . . .
H2 H 0.425472 0.999156 0.655533 0.093 Uiso 1 1 calc R U . . .
C3 C 0.335(3) 1.0249(18) 0.5648(14) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.339701 1.086396 0.559353 0.083 Uiso 1 1 calc R U . . .
C4 C 0.230(3) 0.9763(15) 0.4523(13) 0.071(5) Uani 1 1 d . . . . .
H4A H 0.133463 0.946647 0.444403 0.106 Uiso 1 1 calc R U . . .
H4B H 0.304487 0.955455 0.419752 0.106 Uiso 1 1 calc R U . . .
H4C H 0.216150 1.039385 0.446940 0.106 Uiso 1 1 calc R U . . .
C5 C 0.135(2) 0.6176(17) 0.4207(14) 0.072(5) Uani 1 1 d . . . . .
H5 H 0.098025 0.663594 0.393248 0.086 Uiso 1 1 calc R U . . .
C6 C 0.107(3) 0.5352(18) 0.4019(16) 0.079(5) Uani 1 1 d . . . . .
H6 H 0.049936 0.523515 0.362494 0.094 Uiso 1 1 calc R U . . .
C7 C 0.163(3) 0.4674(19) 0.4404(16) 0.076(5) Uani 1 1 d . . . . .
H7 H 0.145706 0.408885 0.426904 0.091 Uiso 1 1 calc R U . . .
C8 C 0.248(3) 0.4845(18) 0.5002(17) 0.082(6) Uani 1 1 d . . . . .
H8 H 0.285689 0.438309 0.527312 0.098 Uiso 1 1 calc R U . . .
C9 C 0.271(3) 0.5676(19) 0.5167(17) 0.086(6) Uani 1 1 d . . . . .
H9 H 0.327145 0.579805 0.556353 0.103 Uiso 1 1 calc R U . . .
Pt2 Pt 0.74054(10) 0.51185(8) 0.25595(6) 0.0656(4) Uani 1 1 d . . . . .
I3 I 0.48410(18) 0.50802(12) 0.31854(10) 0.0751(5) Uani 1 1 d . . . . .
I4 I 1.00219(19) 0.51581(15) 0.19751(11) 0.0887(7) Uani 1 1 d . . . . .
N4 N 0.7413(18) 0.6394(12) 0.2636(13) 0.116(6) Uani 1 1 d G U . . .
C18 C 0.794(2) 0.6826(16) 0.3206(10) 0.116(6) Uani 1 1 d G U . . .
H18 H 0.823704 0.650319 0.359222 0.139 Uiso 1 1 calc R U . . .
C17 C 0.802(2) 0.7732(17) 0.3211(11) 0.116(6) Uani 1 1 d G U . . .
H17 H 0.837681 0.802761 0.360083 0.140 Uiso 1 1 calc R U . . .
C16 C 0.7579(19) 0.8205(12) 0.2646(14) 0.118(6) Uani 1 1 d G U . . .
H16 H 0.763604 0.882364 0.264950 0.142 Uiso 1 1 calc R U . . .
C15 C 0.706(2) 0.7772(17) 0.2076(10) 0.119(6) Uani 1 1 d G U . . .
H15 H 0.675549 0.809525 0.168955 0.143 Uiso 1 1 calc R U . . .
C14 C 0.697(2) 0.6867(17) 0.2071(10) 0.118(6) Uani 1 1 d G U . . .
H14 H 0.661572 0.657082 0.168093 0.142 Uiso 1 1 calc R U . . .
C10 C 0.725(3) 0.3776(13) 0.2429(12) 0.132(6) Uani 1 1 d G U . . .
O2 O 0.633(2) 0.3492(16) 0.1884(10) 0.132(6) Uani 1 1 d G U . . .
C11 C 0.643(2) 0.2569(16) 0.1849(11) 0.133(6) Uani 1 1 d G U . . .
H11 H 0.592571 0.220650 0.153103 0.159 Uiso 1 1 calc R U . . .
C12 C 0.740(3) 0.2281(13) 0.2372(13) 0.133(6) Uani 1 1 d G U . . .
H12 H 0.767005 0.169340 0.246518 0.159 Uiso 1 1 calc R U . . .
N3 N 0.791(2) 0.3028(19) 0.2730(9) 0.133(6) Uani 1 1 d DG U . . .
C13 C 0.889(3) 0.316(3) 0.3283(15) 0.137(7) Uani 1 1 d D U . . .
H13A H 0.929803 0.375266 0.326720 0.206 Uiso 1 1 calc R U . . .
H13B H 0.972232 0.273792 0.326068 0.206 Uiso 1 1 calc R U . . .
H13C H 0.833431 0.307567 0.370426 0.206 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
Pt1 I1 2.5967(14) . ?
Pt1 I2 2.5939(15) . ?
Pt1 N2 2.00(2) . ?
Pt1 C1 1.98(2) . ?
O1 C1 1.37(3) . ?
O1 C2 1.35(3) . ?
N1 C1 1.31(3) . ?
N1 C3 1.45(3) . ?
N1 C4 1.42(3) . ?
N2 C5 1.38(3) . ?
N2 C9 1.42(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.34(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.42(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.33(4) . ?
C9 H9 0.9500 . ?
Pt2 I3 2.5938(17) . ?
Pt2 I4 2.5966(18) . ?
Pt2 N4 1.960(18) . ?
Pt2 C10 2.079(18) . ?
N4 C18 1.3900 . ?
N4 C14 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C10 O2 1.4200 . ?
C10 N3 1.4200 . ?
O2 C11 1.4200 . ?
C11 H11 0.9500 . ?
C11 C12 1.4200 . ?
C12 H12 0.9500 . ?
C12 N3 1.4200 . ?
N3 C13 1.411(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Pt1 I1 178.07(7) . . ?
N2 Pt1 I1 89.6(5) . . ?
N2 Pt1 I2 91.4(5) . . ?
C1 Pt1 I1 90.9(6) . . ?
C1 Pt1 I2 88.2(6) . . ?
C1 Pt1 N2 178.5(9) . . ?
C2 O1 C1 106(2) . . ?
C1 N1 C3 111(2) . . ?
C1 N1 C4 125(2) . . ?
C4 N1 C3 123(2) . . ?
C5 N2 Pt1 124.8(18) . . ?
C5 N2 C9 116(2) . . ?
C9 N2 Pt1 119.3(19) . . ?
O1 C1 Pt1 118.8(17) . . ?
N1 C1 Pt1 134(2) . . ?
N1 C1 O1 107(2) . . ?
O1 C2 H2 122.8 . . ?
C3 C2 O1 114(3) . . ?
C3 C2 H2 122.8 . . ?
N1 C3 H3 129.8 . . ?
C2 C3 N1 100(2) . . ?
C2 C3 H3 129.8 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5 118.4 . . ?
C6 C5 N2 123(3) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 121(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117(3) . . ?
C9 C8 H8 121.3 . . ?
N2 C9 H9 118.2 . . ?
C8 C9 N2 124(3) . . ?
C8 C9 H9 118.2 . . ?
I3 Pt2 I4 177.92(7) . . ?
N4 Pt2 I3 89.3(4) . . ?
N4 Pt2 I4 90.5(4) . . ?
N4 Pt2 C10 175.5(10) . . ?
C10 Pt2 I3 88.8(5) . . ?
C10 Pt2 I4 91.5(5) . . ?
C18 N4 Pt2 122.7(15) . . ?
C18 N4 C14 120.0 . . ?
C14 N4 Pt2 117.2(15) . . ?
N4 C18 H18 120.0 . . ?
N4 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C14 H14 120.0 . . ?
C15 C14 N4 120.0 . . ?
C15 C14 H14 120.0 . . ?
O2 C10 Pt2 115.8(16) . . ?
O2 C10 N3 108.0 . . ?
N3 C10 Pt2 136.1(16) . . ?
C10 O2 C11 108.0 . . ?
O2 C11 H11 126.0 . . ?
C12 C11 O2 108.0 . . ?
C12 C11 H11 126.0 . . ?
C11 C12 H12 126.0 . . ?
N3 C12 C11 108.0 . . ?
N3 C12 H12 126.0 . . ?
C12 N3 C10 108.0 . . ?
C13 N3 C10 118(3) . . ?
C13 N3 C12 134(3) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Pt1 N2 C5 C6 -177.6(18) . . . . ?
Pt1 N2 C9 C8 178(2) . . . . ?
O1 C2 C3 N1 -4(3) . . . . ?
N2 C5 C6 C7 -1(4) . . . . ?
C1 O1 C2 C3 6(3) . . . . ?
C1 N1 C3 C2 0(3) . . . . ?
C2 O1 C1 Pt1 174.2(16) . . . . ?
C2 O1 C1 N1 -6(3) . . . . ?
C3 N1 C1 Pt1 -176.2(17) . . . . ?
C3 N1 C1 O1 3(3) . . . . ?
C4 N1 C1 Pt1 0(4) . . . . ?
C4 N1 C1 O1 179(2) . . . . ?
C4 N1 C3 C2 -176(2) . . . . ?
C5 N2 C9 C8 -1(4) . . . . ?
C5 C6 C7 C8 1(4) . . . . ?
C6 C7 C8 C9 -1(4) . . . . ?
C7 C8 C9 N2 0(4) . . . . ?
C9 N2 C5 C6 1(3) . . . . ?
Pt2 N4 C18 C17 175.2(10) . . . . ?
Pt2 N4 C14 C15 -175.4(10) . . . . ?
Pt2 C10 O2 C11 176.8(14) . . . . ?
Pt2 C10 N3 C12 -175.9(19) . . . . ?
Pt2 C10 N3 C13 3(2) . . . . ?
N4 C18 C17 C16 0.0 . . . . ?
C18 N4 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 N4 0.0 . . . . ?
C14 N4 C18 C17 0.0 . . . . ?
C10 O2 C11 C12 0.0 . . . . ?
O2 C10 N3 C12 0.0 . . . . ?
O2 C10 N3 C13 179(2) . . . . ?
O2 C11 C12 N3 0.0 . . . . ?
C11 C12 N3 C10 0.0 . . . . ?
C11 C12 N3 C13 -179(3) . . . . ?
N3 C10 O2 C11 0.0 . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.875
_oxdiff_exptl_absorpt_empirical_full_min 0.293
####################################################################### 
# 
# 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_pp38_2
_database_code_depnum_ccdc_archive 'CCDC 2270450'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_pp38_2              
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Au1             2.51 eA-3  
RESPONSE: This residual density is  - very likely - due to absorption
effects and it is not unsual to locate it close to very heavy metals
(as Au, in our case).
;
_vrf_PLAT972_pp38_2              
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Au1            -2.64 eA-3  
RESPONSE: This residual density is  - very likely - due to absorption
effects and it is not unsual to find it close to very heavy metals
(as Au, in our case).
;
# end Validation Reply Form

_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H14 Au I N2'
_chemical_formula_sum            'C11 H14 Au I N2'
_chemical_formula_weight         498.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H14 N2 I1 Au1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.6281(3)
_cell_length_b                   16.7383(5)
_cell_length_c                   7.1700(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.494(3)
_cell_angle_gamma                90
_cell_volume                     1273.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      74.4700
_cell_measurement_theta_min      4.8950
_shelx_estimated_absorpt_T_max   0.185
_shelx_estimated_absorpt_T_min   0.048
_exptl_absorpt_coefficient_mu    40.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 2 0.0884
2 1 -1 0.0714
6 0 2 0.0562
-5 -5 -2 0.0504
-3 10 0 0.0283
3 -10 0 0.0350
4 -2 -4 0.0799
1 7 -4 0.0740
-1 -7 4 0.0821
7 0 0 0.0408
4 9 0 0.0408
-4 -9 0 0.0282
-7 0 0 0.0336
2 -10 0 0.0330
6 -4 1 0.0333
6 4 1 0.0452
-5 3 -3 0.0468
-2 -7 -3 0.0561
4 -4 3 0.0686
-7 2 1 0.0297
-4 -9 1 0.0303

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.063
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
-1.0017 -1.0028 2.0034 -0.4529 -0.0512 -0.0130
2.0021 0.9994 -1.0021 0.2677 0.2383 0.0582
6.0519 0.3793 1.9763 -0.2703 0.9117 0.3094
-4.9227 -4.9094 -2.2867 0.2826 -0.9489 0.1407
-2.8374 9.8942 0.2274 0.0582 0.0071 -0.9983
2.7241 -9.9758 -0.0511 -0.0985 -0.0147 0.9950
3.6259 -2.0683 -3.9989 0.8708 0.1641 0.4635
0.8496 6.9770 -3.5534 0.8709 0.1606 -0.4645
-1.0870 -6.5036 3.6968 -0.8977 -0.1659 0.4082
6.8987 0.0161 -0.2775 0.2080 0.8785 0.4301
4.2502 8.5359 0.1296 0.2099 0.8702 -0.4458
-4.2752 -8.5050 -0.1275 -0.2104 -0.8722 0.4416
-6.8984 0.0955 0.2814 -0.2069 -0.8741 -0.4394
2.4830 -10.0971 -0.4561 -0.0221 -0.0736 0.9970
6.2146 -4.2795 0.5845 -0.0576 0.6824 0.7287
6.0173 3.8289 1.3322 -0.0796 0.9963 0.0327
-5.0838 2.7308 -2.7064 0.4948 -0.7146 -0.4945
-1.9874 -7.2165 -3.1214 0.4801 -0.7009 0.5274
4.2508 -4.1531 3.0248 -0.6028 0.5730 0.5552
-6.7088 1.5467 1.1269 -0.3531 -0.7479 -0.5622
-3.7633 -9.0341 0.6702 -0.3731 -0.7793 0.5035

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.926
_diffrn_reflns_theta_min         4.936
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  42.00   0.50    3.00    --    8.00  79.00-162.14   68
  2  ω     22.00  58.00   0.50    3.00    --   20.00  75.00-132.07   72
  3  ω     38.00  74.00   0.50    3.00    --   36.00  75.00-122.28   72
  4  ω     43.00  79.00   0.50    3.00    --   40.00  74.00-112.63   72
  5  ω     51.00  88.00   0.50    3.00    --   44.00  60.00 -95.03   74
  6  ω     55.00  91.00   0.50    3.00    --   48.00  61.00 -47.22   72
  7  ω     51.00  87.00   0.50    3.00    --   48.00  74.00 -91.19   72
  8  ω     57.00  92.00   0.50    3.00    --   52.00  71.00-116.39   70
  9  ω     60.00  95.00   0.50    3.00    --   56.00  72.00 -47.43   70
 10  ω     63.00  99.00   0.50    3.00    --   56.00  62.00-137.44   72
 11  ω     59.00  95.00   0.50    3.00    --   56.00  74.00 -67.56   72
 12  ω   -104.00 -67.00   0.50    3.00    --  -60.00 -60.00-119.30   74
 13  ω     65.00 100.00   0.50    3.00    --   60.00  70.00-130.99   70
 14  ω     11.00  37.00   0.50    3.00    --   60.14 -30.00 -90.00   52
 15  ω   -109.00 -29.00   0.50    3.00    --  -62.24 -15.00 -60.00  160
 16  ω     67.00 103.00   0.50    3.00    --   64.00  73.00-114.43   72
 17  ω   -115.00 -77.00   0.50    3.00    --  -68.00 -45.00  53.38   76
 18  ω     70.00 106.00   0.50    3.00    --   68.00  75.00 -66.45   72
 19  ω     70.00 106.00   0.50    3.00    --   68.00  75.00 -96.12   72
 20  ω   -113.00 -76.00   0.50    3.00    --  -68.00 -54.00 120.45   74
 21  ω     32.00  82.00   0.50    3.00    --   71.34 -95.00-120.00  100
 22  ω     27.00  94.00   0.50    3.00    --   71.34-111.00 -60.00  134
 23  ω     32.00  82.00   0.50    3.00    --   71.34 -95.00 -90.00  100
 24  ω   -110.00 -75.00   0.50    3.00    --  -72.00 -74.00  31.93   70
 25  ω     34.00  85.00   0.50    3.00    --   73.86 -95.00  60.00  102
 26  ω     34.00  85.00   0.50    3.00    --   73.86 -95.00 -30.00  102
 27  ω   -122.00 -74.00   0.50    3.00    --  -76.00-125.00 150.00   96
 28  ω   -122.00 -74.00   0.50    3.00    --  -76.00-125.00  30.00   96
 29  ω   -122.00 -74.00   0.50    3.00    --  -76.00-125.00 -30.00   96
 30  ω   -119.00 -83.00   0.50    3.00    --  -76.19 -63.00-178.42   72
 31  ω   -118.00 -83.00   0.50    3.00    --  -76.19 -64.00-116.79   70
 32  ω   -120.00 -84.00   0.50    3.00    --  -76.19 -59.00-102.67   72
 33  ω   -118.00 -83.00   0.50    3.00    --  -76.19 -64.00 -69.73   70
 34  ω   -115.00 -79.00   0.50    3.00    --  -76.19 -73.00 -95.04   72
 35  ω   -119.00 -83.00   0.50    3.00    --  -76.19 -61.00-149.03   72
 36  ω   -118.00 -83.00   0.50    3.00    --  -76.19 -64.00-127.18   70
 37  ω     47.00 122.00   0.50    3.00    --   81.04 178.00  90.00  150
 38  ω     42.00 121.00   0.50    3.00    --   81.04   0.00-180.00  158
 39  ω     42.00 121.00   0.50    3.00    --   81.04   0.00 -60.00  158
 40  ω     41.00  92.00   0.50    3.00    --   81.04 -95.00-180.00  102
 41  ω     41.00  92.00   0.50    3.00    --   81.04 -95.00  30.00  102
 42  ω      2.00  33.00   0.50    3.00    --   12.00  94.00  98.94   62
 43  ω      9.00  42.00   0.50    3.00    --   16.00  89.00  40.18   66
 44  ω     13.00  42.00   0.50    3.00    --   20.00  90.00 -65.84   58
 45  ω     42.00  78.00   0.50    3.00    --   40.00  75.00 142.52   72
 46  ω     42.00  78.00   0.50    3.00    --   40.00  75.00  95.06   72
 47  ω     49.00  85.00   0.50    3.00    --   48.00  77.00 169.54   72
 48  ω     58.00  94.00   0.50    3.00    --   52.00  66.00  -5.55   72
 49  ω     56.00  91.00   0.50    3.00    --   52.00  72.00  48.52   70
 50  ω     11.00  37.00   0.50    3.00    --   60.14 -30.00 150.00   52
 51  ω     11.00  37.00   0.50    3.00    --   60.14 -30.00  90.00   52
 52  ω     11.00  37.00   0.50    3.00    --   60.14 -30.00-180.00   52
 53  ω     32.00 111.00   0.50    3.00    --   71.34   0.00 120.00  158
 54  ω     32.00  82.00   0.50    3.00    --   71.34 -95.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217933000
_diffrn_orient_matrix_UB_12      0.0168821000
_diffrn_orient_matrix_UB_13      -0.2067282000
_diffrn_orient_matrix_UB_21      0.1295689000
_diffrn_orient_matrix_UB_22      0.0365554000
_diffrn_orient_matrix_UB_23      0.0575450000
_diffrn_orient_matrix_UB_31      0.0618594000
_diffrn_orient_matrix_UB_32      -0.0827651000
_diffrn_orient_matrix_UB_33      -0.0170061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1168
_reflns_number_total             1266
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.959
_refine_diff_density_min         -2.766
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Au1 Au 0.500000 0.77540(2) 0.750000 0.0244(2) Uani 1 2 d S T P . .
I1 I 0.500000 0.92744(4) 0.750000 0.0286(2) Uani 1 2 d S T P . .
N1 N 0.4045(5) 0.6086(3) 0.6912(8) 0.0239(12) Uani 1 1 d . . . . .
C1 C 0.500000 0.6554(6) 0.750000 0.027(2) Uani 1 2 d S T P . .
C2 C 0.4388(6) 0.5282(4) 0.7109(10) 0.0222(13) Uani 1 1 d . . . . .
C3 C 0.3718(7) 0.4582(4) 0.6742(11) 0.0313(17) Uani 1 1 d . . . . .
H3 H 0.286609 0.458285 0.625821 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4386(8) 0.3872(5) 0.7134(12) 0.0338(17) Uani 1 1 d . . . . .
H4 H 0.397744 0.337494 0.688639 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2796(6) 0.6366(4) 0.6168(11) 0.0278(16) Uani 1 1 d . . . . .
H5A H 0.242771 0.596050 0.528930 0.033 Uiso 1 1 calc R U . . .
H5B H 0.290290 0.686584 0.545747 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1888(7) 0.6517(4) 0.7682(14) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.110808 0.675056 0.712364 0.054 Uiso 1 1 calc R U . . .
H6B H 0.227351 0.688635 0.861026 0.054 Uiso 1 1 calc R U . . .
H6C H 0.169614 0.601053 0.829040 0.054 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
Au1 I1 2.5449(8) . ?
Au1 C1 2.008(10) . ?
N1 C1 1.330(8) . ?
N1 C2 1.400(8) . ?
N1 C5 1.476(8) . ?
C2 C2 1.385(14) 2_656 ?
C2 C3 1.388(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(10) . ?
C4 C4 1.376(17) 2_656 ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 I1 180.0 . . ?
C1 N1 C2 110.2(6) . . ?
C1 N1 C5 125.4(6) . . ?
C2 N1 C5 124.3(6) . . ?
N1 C1 Au1 126.1(4) 2_656 . ?
N1 C1 Au1 126.1(4) . . ?
N1 C1 N1 107.8(8) 2_656 . ?
C2 C2 N1 105.8(4) 2_656 . ?
C2 C2 C3 122.3(4) 2_656 . ?
C3 C2 N1 131.7(7) . . ?
C2 C3 H3 122.3 . . ?
C2 C3 C4 115.4(7) . . ?
C4 C3 H3 122.3 . . ?
C3 C4 H4 118.9 . . ?
C4 C4 C3 122.2(5) 2_656 . ?
C4 C4 H4 118.9 2_656 . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
N1 C5 C6 113.0(6) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
N1 C2 C3 C4 -179.5(7) . . . . ?
C1 N1 C2 C2 1.1(9) . . . 2_656 ?
C1 N1 C2 C3 178.1(7) . . . . ?
C1 N1 C5 C6 -86.5(8) . . . . ?
C2 N1 C1 Au1 179.6(3) . . . . ?
C2 N1 C1 N1 -0.4(3) . . . 2_656 ?
C2 N1 C5 C6 93.1(8) . . . . ?
C2 C2 C3 C4 -2.9(13) 2_656 . . . ?
C2 C3 C4 C4 1.2(14) . . . 2_656 ?
C5 N1 C1 Au1 -0.8(7) . . . . ?
C5 N1 C1 N1 179.2(7) . . . 2_656 ?
C5 N1 C2 C2 -178.6(7) . . . 2_656 ?
C5 N1 C2 C3 -1.5(12) . . . . ?

_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 5.177
_oxdiff_exptl_absorpt_empirical_full_min 0.277
####################################################################### 
# 
# 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_lfiv-315-110
_database_code_depnum_ccdc_archive 'CCDC 2271662'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 Cl2 N Ru S, C4 H8 O'
_chemical_formula_sum            'C28 H33 Cl2 N O Ru S'
_chemical_formula_weight         603.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H33 Cl2 N O Ru S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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                   9.75755(16)
_cell_length_b                   10.13025(18)
_cell_length_c                   15.2002(3)
_cell_angle_alpha                107.3376(16)
_cell_angle_beta                 98.0674(15)
_cell_angle_gamma                106.1798(15)
_cell_volume                     1335.90(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26144
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      44.5770
_cell_measurement_theta_min      2.1830
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0113
1 -1 0 0.0245
0 0 -1 0.2448
0 0 1 0.2475
0 -1 0 0.0708
0 1 0 0.0768
-1 -2 -2 0.1207
1 2 -2 0.1972
-1 -2 2 0.1931

_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
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
-1.0000 1.0000 0.0000 0.0017 -0.0894 0.0073
1.0000 -1.0000 -0.0000 -0.0017 0.0894 -0.0073
0.0000 -0.0000 -1.0000 -0.0310 0.0075 0.0391
-0.0000 0.0000 1.0000 0.0310 -0.0075 -0.0391
-0.0000 -1.0000 -0.0000 -0.0620 0.0420 -0.0215
0.0000 1.0000 0.0000 0.0620 -0.0420 0.0215
-1.0000 -2.0000 -2.0000 -0.2464 0.0517 0.0209
1.0000 2.0000 -2.0000 0.1226 -0.0218 0.1354
-1.0000 -2.0000 2.0000 -0.1226 0.0218 -0.1354

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  18.00   0.50    1.00    --   -0.79  96.00-140.83   52
  2  ω    -12.00  18.00   0.50    1.00    --   -0.79 101.00 -77.27   60
  3  ω    -12.00  14.00   0.50    1.00    --   -0.79 102.00 -35.59   52
  4  ω     -5.00  35.00   0.50    1.00    --   -0.79  90.00  95.32   80
  5  ω     -4.00  22.00   0.50    1.00    --   -0.79  99.00 156.29   52
  6  ω    -13.00  13.00   0.50    1.00    --   -0.79 102.00  31.91   52
  7  ω     10.00  39.00   0.50    1.00    --   -0.79  54.00   6.69   58
  8  ω    -10.00  30.00   0.50    1.00    --  -18.00  30.00   4.79   80
  9  ω    -20.00  37.00   0.50    1.00    --  -10.00  22.00 -94.83  114
 10  ω     14.00  43.00   0.50    1.00    --   -0.79  40.00 -94.70   58
 11  ω     14.00  40.00   0.50    1.00    --   -0.79  47.00  71.19   52
 12  ω    -22.00  32.00   0.50    1.00    --  -14.00  24.00 149.56  108
 13  ω    -35.00  -4.00   0.50    1.00    --   -0.79 -87.00  92.66   62
 14  ω    -37.00 -11.00   0.50    1.00    --   -0.79 -59.00 -71.47   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603843000
_diffrn_orient_matrix_UB_12      0.0620432000
_diffrn_orient_matrix_UB_13      0.0309513000
_diffrn_orient_matrix_UB_21      0.0473417000
_diffrn_orient_matrix_UB_22      -0.0420324000
_diffrn_orient_matrix_UB_23      -0.0074686000
_diffrn_orient_matrix_UB_31      0.0142528000
_diffrn_orient_matrix_UB_32      0.0215228000
_diffrn_orient_matrix_UB_33      -0.0390742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7595
_reflns_number_total             8147
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.092
_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)+(0.0489P)²+1.8707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C28 = O1-C25
 1.44 with sigma of 0.005
 C28-C27 = C26-C25
 1.53 with sigma of 0.005
 C27-C26
 1.54 with sigma of 0.005
 O1-C27 = O1-C26 = C28-C26 = C27-C25
 2.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
4.a Ternary CH refined with riding coordinates:
 C22(H22)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.55722(2) 0.38161(2) 0.14307(2) 0.01941(5) Uani 1 1 d . . . . .
Cl1 Cl 0.35612(6) 0.47403(5) 0.15612(4) 0.02267(10) Uani 1 1 d . . . . .
Cl2 Cl 0.71684(6) 0.63578(6) 0.20966(4) 0.03115(12) Uani 1 1 d . . . . .
S1 S 0.74038(6) 0.48783(7) 0.36259(4) 0.02699(11) Uani 1 1 d . . . . .
N1 N 0.4776(2) 0.32094(19) 0.32049(12) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.5747(2) 0.3891(2) 0.27976(14) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.5301(3) 0.3427(2) 0.41650(15) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.4497(3) 0.2878(3) 0.47491(17) 0.0314(5) Uani 1 1 d . . . . .
H3 H 0.348680 0.228538 0.451820 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5247(4) 0.3243(3) 0.56841(18) 0.0377(6) Uani 1 1 d . . . . .
H4 H 0.473473 0.289363 0.610157 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6726(4) 0.4105(3) 0.60233(17) 0.0386(6) Uani 1 1 d . . . . .
H5 H 0.720474 0.431503 0.666284 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7518(3) 0.4667(3) 0.54489(17) 0.0341(5) Uani 1 1 d . . . . .
H6 H 0.852505 0.526893 0.568439 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6773(3) 0.4309(3) 0.45084(15) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.3247(2) 0.2311(2) 0.27109(16) 0.0231(4) Uani 1 1 d . . . . .
H8A H 0.302965 0.242227 0.208622 0.028 Uiso 1 1 calc R U . . .
H8B H 0.259369 0.268486 0.308398 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2899(2) 0.0693(2) 0.25560(15) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.1436(3) -0.0162(3) 0.2382(2) 0.0330(5) Uani 1 1 d . . . . .
H10 H 0.069667 0.028140 0.238067 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1039(3) -0.1671(3) 0.2209(2) 0.0409(6) Uani 1 1 d . . . . .
H11 H 0.003667 -0.224891 0.209688 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2119(3) -0.2314(3) 0.2204(2) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.185384 -0.334068 0.207800 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3574(3) -0.1476(3) 0.23789(17) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.431010 -0.192427 0.237349 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3968(2) 0.0031(2) 0.25643(17) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.497478 0.060955 0.269741 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4135(3) 0.1954(3) 0.01361(17) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.4823(3) 0.1417(2) 0.07621(16) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.424548 0.067651 0.095160 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6382(3) 0.1982(3) 0.11124(15) 0.0259(4) Uani 1 1 d . . . . .
H17 H 0.683182 0.162090 0.154125 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7269(3) 0.3067(3) 0.08336(16) 0.0278(4) Uani 1 1 d . . . . .
C19 C 0.6531(3) 0.3556(3) 0.01691(17) 0.0321(5) Uani 1 1 d . . . . .
H19 H 0.710102 0.427705 -0.003801 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5014(3) 0.3007(3) -0.01778(16) 0.0324(5) Uani 1 1 d . . . . .
H20 H 0.456463 0.333729 -0.062616 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2467(3) 0.1399(4) -0.0212(2) 0.0507(8) Uani 1 1 d . . . . .
H21A H 0.202711 0.081171 0.015065 0.076 Uiso 1 1 calc R U . . .
H21B H 0.217974 0.078995 -0.088775 0.076 Uiso 1 1 calc R U . . .
H21C H 0.211884 0.223784 -0.012159 0.076 Uiso 1 1 calc R U . . .
C22 C 0.8923(3) 0.3697(4) 0.1155(2) 0.0378(6) Uani 1 1 d . . . . .
H22 H 0.920967 0.479229 0.138510 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9578(3) 0.3294(4) 0.1944(2) 0.0495(8) Uani 1 1 d . . . . .
H23A H 0.914085 0.357775 0.248291 0.074 Uiso 1 1 calc R U . . .
H23B H 1.064329 0.381088 0.214434 0.074 Uiso 1 1 calc R U . . .
H23C H 0.937846 0.223107 0.172311 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9552(4) 0.3222(6) 0.0281(3) 0.0643(11) Uani 1 1 d . . . . .
H24A H 0.929023 0.215027 0.004023 0.097 Uiso 1 1 calc R U . . .
H24B H 1.062546 0.368146 0.046455 0.097 Uiso 1 1 calc R U . . .
H24C H 0.913960 0.353316 -0.021657 0.097 Uiso 1 1 calc R U . . .
O1 O 0.1819(4) 0.9414(4) 0.4806(3) 0.0933(10) Uani 1 1 d D U . . .
C25 C 0.0565(4) 0.8017(4) 0.4404(3) 0.0643(9) Uani 1 1 d D U . . .
H25A H -0.025293 0.811793 0.399328 0.077 Uiso 1 1 calc R U . . .
H25B H 0.086639 0.721859 0.402096 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0110(4) 0.7700(5) 0.5222(3) 0.0638(10) Uani 1 1 d D U . . .
H26A H -0.004469 0.665615 0.513499 0.077 Uiso 1 1 calc R U . . .
H26B H -0.082639 0.787900 0.527649 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1276(5) 0.8666(6) 0.6095(3) 0.0810(12) Uani 1 1 d D U . . .
H27A H 0.159837 0.808013 0.644548 0.097 Uiso 1 1 calc R U . . .
H27B H 0.092314 0.937937 0.651850 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2526(4) 0.9451(5) 0.5736(3) 0.0722(11) Uani 1 1 d D U . . .
H28A H 0.303208 1.047708 0.617756 0.087 Uiso 1 1 calc R U . . .
H28B H 0.325339 0.893652 0.567189 0.087 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
Ru1 Cl1 2.4059(5) . ?
Ru1 Cl2 2.4185(6) . ?
Ru1 C1 2.038(2) . ?
Ru1 C15 2.222(2) . ?
Ru1 C16 2.191(2) . ?
Ru1 C17 2.168(2) . ?
Ru1 C18 2.203(2) . ?
Ru1 C19 2.227(2) . ?
Ru1 C20 2.265(2) . ?
S1 C1 1.725(2) . ?
S1 C7 1.734(2) . ?
N1 C1 1.346(3) . ?
N1 C2 1.406(3) . ?
N1 C8 1.463(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(3) . ?
C15 C20 1.418(4) . ?
C15 C21 1.522(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.426(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.409(3) . ?
C18 C19 1.441(3) . ?
C18 C22 1.506(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.495(4) . ?
C22 C24 1.545(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 C25 1.477(4) . ?
O1 C28 1.468(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.470(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.481(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
Cl1 Ru1 Cl2 86.48(2) . . ?
C1 Ru1 Cl1 88.49(6) . . ?
C1 Ru1 Cl2 86.36(6) . . ?
C1 Ru1 C15 126.35(9) . . ?
C1 Ru1 C16 96.74(9) . . ?
C1 Ru1 C17 89.97(8) . . ?
C1 Ru1 C18 111.30(8) . . ?
C1 Ru1 C19 148.57(9) . . ?
C1 Ru1 C20 162.65(9) . . ?
C15 Ru1 Cl1 89.05(6) . . ?
C15 Ru1 Cl2 146.87(7) . . ?
C15 Ru1 C19 66.21(10) . . ?
C15 Ru1 C20 36.82(10) . . ?
C16 Ru1 Cl1 112.43(6) . . ?
C16 Ru1 Cl2 160.85(6) . . ?
C16 Ru1 C15 37.22(9) . . ?
C16 Ru1 C18 68.38(9) . . ?
C16 Ru1 C19 78.73(10) . . ?
C16 Ru1 C20 66.34(9) . . ?
C17 Ru1 Cl1 150.04(7) . . ?
C17 Ru1 Cl2 123.28(7) . . ?
C17 Ru1 C15 68.08(9) . . ?
C17 Ru1 C16 38.17(9) . . ?
C17 Ru1 C18 37.60(9) . . ?
C17 Ru1 C19 67.14(9) . . ?
C17 Ru1 C20 79.01(8) . . ?
C18 Ru1 Cl1 160.13(6) . . ?
C18 Ru1 Cl2 92.84(7) . . ?
C18 Ru1 C15 80.69(9) . . ?
C18 Ru1 C19 37.97(9) . . ?
C18 Ru1 C20 67.29(9) . . ?
C19 Ru1 Cl1 122.18(7) . . ?
C19 Ru1 Cl2 88.75(8) . . ?
C19 Ru1 C20 35.97(10) . . ?
C20 Ru1 Cl1 94.39(6) . . ?
C20 Ru1 Cl2 110.87(8) . . ?
C1 S1 C7 93.24(11) . . ?
C1 N1 C2 116.10(19) . . ?
C1 N1 C8 123.69(18) . . ?
C2 N1 C8 120.19(18) . . ?
S1 C1 Ru1 119.59(11) . . ?
N1 C1 Ru1 131.04(15) . . ?
N1 C1 S1 109.25(15) . . ?
C3 C2 N1 126.8(2) . . ?
C7 C2 N1 111.74(19) . . ?
C7 C2 C3 121.4(2) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.2(3) . . ?
C7 C6 H6 121.4 . . ?
C2 C7 S1 109.61(16) . . ?
C2 C7 C6 121.3(2) . . ?
C6 C7 S1 129.1(2) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C9 113.75(17) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C10 C9 C8 117.9(2) . . ?
C14 C9 C8 123.12(19) . . ?
C14 C9 C10 119.0(2) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.5(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 Ru1 70.21(13) . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 C21 120.6(3) . . ?
C20 C15 Ru1 73.24(14) . . ?
C20 C15 C21 120.1(3) . . ?
C21 C15 Ru1 129.01(18) . . ?
Ru1 C16 H16 130.0 . . ?
C15 C16 Ru1 72.57(13) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 Ru1 70.04(13) . . ?
C17 C16 H16 119.9 . . ?
Ru1 C17 H17 128.6 . . ?
C16 C17 Ru1 71.79(13) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 Ru1 72.54(13) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 Ru1 69.85(12) . . ?
C17 C18 C19 117.0(2) . . ?
C17 C18 C22 124.4(2) . . ?
C19 C18 Ru1 71.93(13) . . ?
C19 C18 C22 118.5(2) . . ?
C22 C18 Ru1 130.74(18) . . ?
Ru1 C19 H19 130.2 . . ?
C18 C19 Ru1 70.11(12) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 Ru1 73.49(14) . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
Ru1 C20 H20 132.6 . . ?
C15 C20 Ru1 69.93(13) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 Ru1 70.54(13) . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.6 . . ?
C18 C22 C24 108.1(2) . . ?
C23 C22 C18 114.7(2) . . ?
C23 C22 H22 107.6 . . ?
C23 C22 C24 110.9(3) . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 O1 C25 105.3(3) . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 O1 105.9(3) . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C25 C26 C27 108.8(3) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C26 C27 C28 104.4(3) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
O1 C28 C27 105.1(3) . . ?
O1 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?

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 C15 C16 C17 -53.32(19) . . . . ?
Ru1 C15 C20 C19 51.6(2) . . . . ?
Ru1 C16 C17 C18 -55.4(2) . . . . ?
Ru1 C17 C18 C19 -56.08(19) . . . . ?
Ru1 C17 C18 C22 126.3(2) . . . . ?
Ru1 C18 C19 C20 -54.2(2) . . . . ?
Ru1 C18 C22 C23 81.5(3) . . . . ?
Ru1 C18 C22 C24 -154.1(3) . . . . ?
Ru1 C19 C20 C15 -51.3(2) . . . . ?
N1 C2 C3 C4 -179.7(2) . . . . ?
N1 C2 C7 S1 2.3(2) . . . . ?
N1 C2 C7 C6 -180.0(2) . . . . ?
N1 C8 C9 C10 159.7(2) . . . . ?
N1 C8 C9 C14 -21.4(3) . . . . ?
C1 S1 C7 C2 -2.26(17) . . . . ?
C1 S1 C7 C6 -179.8(2) . . . . ?
C1 N1 C2 C3 177.8(2) . . . . ?
C1 N1 C2 C7 -1.1(3) . . . . ?
C1 N1 C8 C9 113.0(2) . . . . ?
C2 N1 C1 Ru1 175.41(15) . . . . ?
C2 N1 C1 S1 -0.6(2) . . . . ?
C2 N1 C8 C9 -68.3(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C7 S1 -176.70(17) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 S1 177.16(19) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C7 S1 C1 Ru1 -174.90(12) . . . . ?
C7 S1 C1 N1 1.63(16) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C8 N1 C1 Ru1 -5.9(3) . . . . ?
C8 N1 C1 S1 178.13(15) . . . . ?
C8 N1 C2 C3 -1.0(3) . . . . ?
C8 N1 C2 C7 -179.91(18) . . . . ?
C8 C9 C10 C11 178.4(3) . . . . ?
C8 C9 C14 C13 -177.4(2) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C9 C14 C13 1.5(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
C14 C9 C10 C11 -0.6(4) . . . . ?
C15 C16 C17 Ru1 54.50(19) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C15 C20 Ru1 -54.95(19) . . . . ?
C16 C15 C20 C19 -3.4(3) . . . . ?
C16 C17 C18 Ru1 55.04(19) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C16 C17 C18 C22 -178.7(2) . . . . ?
C17 C18 C19 Ru1 55.03(18) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C17 C18 C22 C23 -10.7(4) . . . . ?
C17 C18 C22 C24 113.6(3) . . . . ?
C18 C19 C20 Ru1 52.7(2) . . . . ?
C18 C19 C20 C15 1.4(4) . . . . ?
C19 C18 C22 C23 171.6(3) . . . . ?
C19 C18 C22 C24 -64.0(4) . . . . ?
C20 C15 C16 Ru1 56.42(19) . . . . ?
C20 C15 C16 C17 3.1(3) . . . . ?
C21 C15 C16 Ru1 -124.4(2) . . . . ?
C21 C15 C16 C17 -177.7(2) . . . . ?
C21 C15 C20 Ru1 125.8(2) . . . . ?
C21 C15 C20 C19 177.4(2) . . . . ?
C22 C18 C19 Ru1 -127.2(2) . . . . ?
C22 C18 C19 C20 178.6(2) . . . . ?
O1 C25 C26 C27 -13.7(5) . . . . ?
C25 O1 C28 C27 -32.9(5) . . . . ?
C25 C26 C27 C28 -6.3(6) . . . . ?
C26 C27 C28 O1 24.1(5) . . . . ?
C28 O1 C25 C26 29.0(5) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.843
####################################################################### 
# 
# 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_pp7
_database_code_depnum_ccdc_archive 'CCDC 2270445'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H13 I2 N3 Pt'
_chemical_formula_sum            'C10 H13 I2 N3 Pt'
_chemical_formula_weight         624.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H13 N3 I2 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   9.25931(7)
_cell_length_b                   9.25931(7)
_cell_length_c                   30.8237(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2288.61(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    88494
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      40.6670
_cell_measurement_theta_min      2.5190
_shelx_estimated_absorpt_T_max   0.240
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    13.224
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (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 intense yellow'
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0600
2 0 1 0.0773
2 -1 0 0.0979
-1 1 2 0.1314
1 -1 -2 0.1727
1 -1 0 0.1261
-1 2 1 0.1317
1 -2 0 0.1341
0 0 -1 0.1687
1 11 6 0.1175
1 0 43 0.1389
-1 -11 11 0.1119
-6 12 -13 0.1637
0 10 -20 0.1672
10 0 20 0.1010
2 2 42 0.1407
11 -1 -19 0.1272
-9 2 -32 0.1373
12 -8 12 0.1023
9 -12 8 0.1151
-5 -8 9 0.0922
-5 -8 -8 0.1330
6 7 3 0.1091
6 7 13 0.1116
-12 2 -1 0.0583
-12 2 6 0.0611
-4 12 11 0.1211
-4 8 -34 0.1816
-2 1 -43 0.1584
2 -9 -30 0.1927
6 -1 -37 0.1637
-13 3 4 0.0564
-5 3 40 0.1408

_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.151
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
-1.0000 -0.0001 -0.0001 0.0860 -0.0149 0.0143
1.9997 0.0002 1.0003 -0.1689 0.0258 -0.0511
2.0005 -0.9998 0.0003 -0.1437 -0.0520 -0.0104
-1.0012 1.0000 1.9999 0.0639 0.0590 -0.0489
1.0012 -1.0000 -1.9999 -0.0639 -0.0590 0.0489
1.0005 -0.9999 0.0002 -0.0578 -0.0669 0.0039
-1.0014 1.9999 0.9997 0.0326 0.1447 -0.0447
1.0011 -1.9999 0.0003 -0.0295 -0.1486 0.0222
0.0003 -0.0001 -1.0001 -0.0031 0.0040 0.0225
0.8867 10.7285 6.0051 -0.3614 0.8668 -0.3435
0.7681 -0.4765 43.3589 0.0795 -0.1993 -0.9767
-0.5679 -10.6497 10.9105 0.3833 -0.9226 -0.0427
-6.0397 12.4759 -12.7935 0.1275 0.9810 0.1461
0.3625 9.8392 -20.0898 -0.3707 0.8896 0.2667
9.8230 0.4654 19.8002 -0.7975 0.1059 -0.5939
1.8341 1.8560 41.6631 -0.0833 0.0141 -0.9964
10.8097 -1.3812 -18.8427 -0.9479 0.1227 0.2941
-8.6173 2.1359 -31.5444 0.5845 0.1713 0.7931
12.2813 -8.2407 12.3566 -0.7853 -0.5400 -0.3028
9.3092 -12.2983 8.1085 -0.4279 -0.8993 -0.0908
-4.6183 -8.0327 8.5041 0.6503 -0.7594 0.0216
-4.5806 -8.0687 -8.4103 0.5965 -0.6948 0.4018
5.8677 7.1341 3.1187 -0.6969 0.6585 -0.2842
5.5491 6.9186 12.6165 -0.6344 0.5985 -0.4892
-12.1136 1.8489 -1.2974 0.9854 -0.0241 0.1686
-12.1419 2.1807 5.6692 0.9997 -0.0249 0.0064
-3.9252 12.3230 11.4995 0.0240 0.9038 -0.4273
-4.0754 8.1601 -33.9091 0.0163 0.7410 0.6713
-1.8192 0.8250 -43.0102 0.0021 0.2107 0.9775
2.1322 -9.0769 -29.8211 -0.0174 -0.5924 0.8054
6.2947 -1.1677 -37.2916 -0.6219 0.1460 0.7694
-12.5832 3.4653 4.1083 0.9965 0.0797 0.0243
-4.7179 3.2073 40.3724 0.4380 0.0321 -0.8984

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            165378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.858
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_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  27.00   0.50    0.40    --  -12.00  26.00   2.99   96
  2  ω    -21.00  36.00   0.50    0.40    --  -12.00  26.00-136.20  114
  3  ω      7.00  38.00   0.50    0.40    --   -0.80  72.00 -70.72   62
  4  ω      7.00  41.00   0.50    0.40    --   -0.80  63.00  55.33   68
  5  ω      3.00  40.00   0.50    0.40    --   -8.00  36.00 128.62   74
  6  ω      9.00  34.00   0.50    0.40    --  -12.00  25.00  94.24   50
  7  ω    -25.00   4.00   0.50    0.40    --  -12.00  25.00  94.24   58
  8  ω    -25.00   0.00   0.50    0.40    --  -12.00  25.00  54.64   50
  9  ω    -28.00  30.00   0.50    0.40    --  -12.00  24.00 120.88  116
 10  ω     11.00  37.00   0.50    0.40    --  -12.00  25.00  54.64   52
 11  ω    -28.00  28.00   0.50    0.40    --  -12.00  24.00  78.03  112
 12  ω    -25.00  36.00   0.50    0.40    --  -12.00  25.00 -16.92  122
 13  ω    -28.00  15.00   0.50    0.40    --  -12.00  24.00 -29.40   86
 14  ω    -28.00  28.00   0.50    0.40    --  -12.00  24.00  37.52  112
 15  ω    -28.00  -3.00   0.50    0.40    --  -12.00  24.00 -92.42   50
 16  ω    -28.00  13.00   0.50    0.40    --  -12.00  24.00-146.61   82
 17  ω    -28.00  36.00   0.50    0.40    --  -12.00  24.00 -68.58  128
 18  ω    -20.00   6.00   0.50    0.40    --   -0.80  17.00  33.00   52
 19  ω     22.00  47.00   0.50    0.40    --   -0.80  17.00  33.00   50
 20  ω    -28.00  24.00   0.50    0.40    --  -12.00  24.00 148.77  104
 21  ω    -28.00  29.00   0.50    0.40    --  -12.00  24.00 174.77  114
 22  ω    -40.00 -13.00   0.50    0.40    --  -12.00 119.00-116.98   54
 23  ω      1.00  35.00   0.50    0.40    --   -0.80  83.00-136.76   68
 24  ω     -4.00  36.00   0.50    0.40    --   -0.80  84.00 169.01   80
 25  ω    -16.00  13.00   0.50    0.40    --   -0.80 102.00 139.36   58
 26  ω    -14.00  13.00   0.50    0.40    --   -0.80 102.00  -7.16   54
 27  ω    -43.00  27.00   0.50    0.40    --   -0.80 -17.00-136.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0859901000
_diffrn_orient_matrix_UB_12      -0.0282881000
_diffrn_orient_matrix_UB_13      0.0030467000
_diffrn_orient_matrix_UB_21      0.0148932000
_diffrn_orient_matrix_UB_22      0.0817820000
_diffrn_orient_matrix_UB_23      -0.0039609000
_diffrn_orient_matrix_UB_31      -0.0142971000
_diffrn_orient_matrix_UB_32      -0.0182568000
_diffrn_orient_matrix_UB_33      -0.0224736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                4242
_reflns_number_total             4701
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 1475 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(2)
_refine_ls_extinction_coef       0.00068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.101
_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)+(0.0070P)²+4.6448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Pt1 Pt 0.87795(2) 0.12205(2) 0.083333 0.02104(4) Uani 1 2 d S T P . .
I1 I 1.14074(4) 0.38470(3) 0.05416(2) 0.03364(6) Uani 1 1 d . . . . .
N1 N 1.0078(3) -0.0078(3) 0.083333 0.0244(7) Uani 1 2 d S T P . .
N2 N 0.6868(5) 0.2776(5) 0.04906(12) 0.0358(8) Uani 1 1 d . . . . .
C1 C 1.1385(6) 0.0364(5) 0.10986(15) 0.0334(8) Uani 1 1 d . . . . .
H1 H 1.170937 0.128505 0.128805 0.040 Uiso 1 1 calc R U . . .
C2 C 1.2271(6) -0.0464(6) 0.11070(17) 0.0387(10) Uani 1 1 d . . . . .
H2 H 1.319047 -0.011827 0.129822 0.046 Uiso 1 1 calc R U . . .
C3 C 1.1803(4) -0.1803(4) 0.083333 0.0344(12) Uani 1 2 d S T P . .
H3 H 1.239537 -0.239532 0.083332 0.041 Uiso 1 2 calc R U P . .
C4 C 0.7557(3) 0.2443(3) 0.083333 0.0267(9) Uani 1 2 d S T P . .
C5 C 0.6095(8) 0.3674(8) 0.06232(17) 0.0502(13) Uani 1 1 d . . . . .
H5 H 0.551387 0.404512 0.044288 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6940(10) 0.2291(8) 0.00462(16) 0.0557(17) Uani 1 1 d . . . . .
H6A H 0.775017 0.326945 -0.011810 0.084 Uiso 1 1 calc R U . . .
H6B H 0.583696 0.183130 -0.008804 0.084 Uiso 1 1 calc R U . . .
H6C H 0.728062 0.144498 0.004498 0.084 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
Pt1 I1 2.5935(3) 10_665 ?
Pt1 I1 2.5935(3) . ?
Pt1 N1 2.082(4) . ?
Pt1 C4 1.961(5) . ?
N1 C1 1.344(5) 10_665 ?
N1 C1 1.344(5) . ?
N2 C4 1.347(5) . ?
N2 C5 1.401(6) . ?
N2 C6 1.454(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C5 C5 1.313(11) 10_665 ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pt1 I1 179.947(16) . 10_665 ?
N1 Pt1 I1 89.974(8) . . ?
N1 Pt1 I1 89.973(8) . 10_665 ?
C4 Pt1 I1 90.027(8) . 10_665 ?
C4 Pt1 I1 90.026(8) . . ?
C4 Pt1 N1 180.0 . . ?
C1 N1 Pt1 121.1(2) . . ?
C1 N1 Pt1 121.1(2) 10_665 . ?
C1 N1 C1 117.8(5) 10_665 . ?
C4 N2 C5 110.3(4) . . ?
C4 N2 C6 124.7(4) . . ?
C5 N2 C6 125.0(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C2 119.1(5) 10_665 . ?
C2 C3 H3 120.5 10_665 . ?
C2 C3 H3 120.5 . . ?
N2 C4 Pt1 127.4(2) 10_665 . ?
N2 C4 Pt1 127.4(2) . . ?
N2 C4 N2 105.1(5) . 10_665 ?
N2 C5 H5 126.4 . . ?
C5 C5 N2 107.1(3) 10_665 . ?
C5 C5 H5 126.4 10_665 . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Pt1 N1 C1 C2 -179.9(4) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
C1 N1 C1 C2 0.1(4) 10_665 . . . ?
C1 C2 C3 C2 0.0(4) . . . 10_665 ?
C4 N2 C5 C5 0.7(9) . . . 10_665 ?
C5 N2 C4 Pt1 179.7(3) . . . . ?
C5 N2 C4 N2 -0.3(3) . . . 10_665 ?
C6 N2 C4 Pt1 -1.0(6) . . . . ?
C6 N2 C4 N2 179.0(6) . . . 10_665 ?
C6 N2 C5 C5 -178.5(7) . . . 10_665 ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.691
