# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_54
_database_code_depnum_ccdc_archive 'CCDC 1911712'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 I N2 Ru S'
_chemical_formula_sum            'C22 H23 I N2 Ru S'
_chemical_formula_weight         575.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.29220(10)
_cell_length_b                   12.56220(10)
_cell_length_c                   17.1913(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.9690(10)
_cell_angle_gamma                90
_cell_volume                     2147.28(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14737
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      73.9940
_cell_measurement_theta_min      3.5130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21148
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.207
_diffrn_reflns_theta_min         4.413
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9797
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  89.00   0.50    0.50    --    0.00  77.00 -60.00  248
  2  ω    -35.00  89.00   0.50    0.50    --    0.00  77.00-120.00  248
  3  ω    -30.00  89.00   0.50    0.50    --    0.00  57.00  30.00  238
  4  ω      6.00 132.00   0.50    0.56    --   95.80 -30.00  90.00  252
  5  ω      6.00 133.00   0.50    0.56    --   95.80 -82.00   0.00  254
  6  ω     65.00 185.00   0.50    0.56    --   95.80  45.00  60.00  240
  7  ω     65.00 185.00   0.50    0.56    --   95.80  46.00 -78.57  240
  8  ω      6.00 126.00   0.50    0.56    --   95.80 -61.00   0.00  240
  9  ω      6.00 133.00   0.50    0.56    --   95.80 -82.00 -60.00  254
 10  ω      6.00 126.00   0.50    0.56    --   95.80 -61.00  60.00  240
 11  ω    -35.00  89.00   0.50    0.50    --    0.00  77.00-180.00  248
 12  ω    -32.00  89.00   0.50    0.50    --    0.00  38.00-180.00  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082003000
_diffrn_orient_matrix_UB_12      -0.0065948000
_diffrn_orient_matrix_UB_13      0.0906177000
_diffrn_orient_matrix_UB_21      -0.1545684000
_diffrn_orient_matrix_UB_22      -0.0056884000
_diffrn_orient_matrix_UB_23      -0.0193850000
_diffrn_orient_matrix_UB_31      0.0068020000
_diffrn_orient_matrix_UB_32      -0.1223378000
_diffrn_orient_matrix_UB_33      -0.0040020000
_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 (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4013
_reflns_number_total             4272
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.2542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0766
_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 Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.56074(3) 0.33274(2) 0.62500(2) 0.06452(10) Uani 1 1 d . . . . .
Ru1 Ru 0.71247(2) 0.48831(2) 0.71303(2) 0.03508(8) Uani 1 1 d . . . . .
S1 S 0.92644(8) 0.29377(7) 0.81851(5) 0.05143(19) Uani 1 1 d . . . . .
N1 N 0.6039(2) 0.41913(18) 0.84646(13) 0.0356(5) Uani 1 1 d . . . . .
N2 N 0.4550(2) 0.5263(2) 0.77471(15) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.7759(7) 0.4950(4) 0.5246(3) 0.106(2) Uani 1 1 d . . . . .
H1A H 0.8185 0.4265 0.5327 0.159 Uiso 1 1 calc GR . . . .
H1B H 0.8200 0.5390 0.4935 0.159 Uiso 1 1 calc GR . . . .
H1C H 0.6830 0.4866 0.4963 0.159 Uiso 1 1 calc GR . . . .
C2 C 0.7856(5) 0.5468(3) 0.6050(2) 0.0628(10) Uani 1 1 d . . . . .
C3 C 0.8975(4) 0.5265(3) 0.6706(2) 0.0561(9) Uani 1 1 d . . . . .
H3 H 0.9674 0.4836 0.6637 0.067 Uiso 1 1 calc R . . . .
C4 C 0.9030(3) 0.5719(3) 0.7472(2) 0.0474(7) Uani 1 1 d . . . . .
H4 H 0.9744 0.5549 0.7909 0.057 Uiso 1 1 calc R . . . .
C5 C 0.8031(3) 0.6419(2) 0.7583(2) 0.0462(7) Uani 1 1 d . . . . .
C6 C 0.6939(4) 0.6624(3) 0.6909(3) 0.0565(8) Uani 1 1 d . . . . .
H6 H 0.6260 0.7083 0.6965 0.068 Uiso 1 1 calc R . . . .
C7 C 0.6853(4) 0.6157(3) 0.6163(2) 0.0624(9) Uani 1 1 d . . . . .
H7 H 0.6117 0.6306 0.5733 0.075 Uiso 1 1 calc R . . . .
C8 C 0.8547(8) 0.8079(4) 0.8362(4) 0.117(2) Uani 1 1 d . . . . .
H8A H 0.9433 0.8083 0.8279 0.175 Uiso 1 1 calc GR . . . .
H8B H 0.8566 0.8421 0.8865 0.175 Uiso 1 1 calc GR . . . .
H8C H 0.7942 0.8456 0.7931 0.175 Uiso 1 1 calc GR . . . .
C9 C 0.8072(4) 0.6945(3) 0.8382(2) 0.0647(10) Uani 1 1 d . . . . .
H9 H 0.7151 0.6967 0.8441 0.078 Uiso 1 1 calc R . . . .
C10 C 0.8932(6) 0.6333(5) 0.9101(3) 0.0945(17) Uani 1 1 d . . . . .
H10A H 0.8624 0.5610 0.9084 0.142 Uiso 1 1 calc GR . . . .
H10B H 0.8856 0.6662 0.9592 0.142 Uiso 1 1 calc GR . . . .
H10C H 0.9855 0.6344 0.9080 0.142 Uiso 1 1 calc GR . . . .
C11 C 0.5768(3) 0.4825(2) 0.77948(17) 0.0364(6) Uani 1 1 d . . . . .
C12 C 0.4989(3) 0.4216(2) 0.88347(17) 0.0393(6) Uani 1 1 d . . . . .
C13 C 0.4774(3) 0.3715(3) 0.95086(19) 0.0483(7) Uani 1 1 d . . . . .
H13 H 0.5403 0.3248 0.9816 0.058 Uiso 1 1 calc R . . . .
C14 C 0.3588(4) 0.3938(3) 0.9700(2) 0.0616(9) Uani 1 1 d . . . . .
H14 H 0.3413 0.3614 1.0149 0.074 Uiso 1 1 calc R . . . .
C15 C 0.2645(4) 0.4630(4) 0.9248(3) 0.0671(10) Uani 1 1 d . . . . .
H15 H 0.1849 0.4749 0.9395 0.080 Uiso 1 1 calc R . . . .
C16 C 0.2856(4) 0.5149(3) 0.8581(2) 0.0583(9) Uani 1 1 d . . . . .
H16 H 0.2235 0.5631 0.8286 0.070 Uiso 1 1 calc R . . . .
C17 C 0.4044(3) 0.4914(2) 0.83752(19) 0.0432(6) Uani 1 1 d . . . . .
C18 C 0.3777(3) 0.5920(3) 0.7086(2) 0.0549(8) Uani 1 1 d . . . . .
H18A H 0.3785 0.6646 0.7262 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.2866 0.5668 0.6925 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.4172 0.5878 0.6639 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.7229(3) 0.3581(2) 0.85796(16) 0.0350(5) Uani 1 1 d . . . . .
C20 C 0.7873(3) 0.3745(2) 0.79874(17) 0.0377(6) Uani 1 1 d . . . . .
C21 C 0.8944(3) 0.2416(3) 0.9040(2) 0.0529(8) Uani 1 1 d . . . . .
H21 H 0.9480 0.1908 0.9365 0.063 Uiso 1 1 calc R . . . .
C22 C 0.7814(3) 0.2833(2) 0.91839(18) 0.0452(7) Uani 1 1 d . . . . .
H22 H 0.7473 0.2654 0.9617 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ru1 2.7070(3) . ?
Ru1 C2 2.297(3) . ?
Ru1 C3 2.260(3) . ?
Ru1 C4 2.168(3) . ?
Ru1 C5 2.196(3) . ?
Ru1 C6 2.220(3) . ?
Ru1 C7 2.273(3) . ?
Ru1 C11 2.021(3) . ?
Ru1 C20 2.054(3) . ?
S1 C20 1.716(3) . ?
S1 C21 1.718(4) . ?
N1 C11 1.368(3) . ?
N1 C12 1.389(3) . ?
N1 C19 1.415(3) . ?
N2 C11 1.353(4) . ?
N2 C17 1.386(4) . ?
N2 C18 1.462(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(5) . ?
C2 C3 1.411(6) . ?
C2 C7 1.399(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.424(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(4) . ?
C5 C6 1.414(5) . ?
C5 C9 1.516(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.509(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.529(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.386(4) . ?
C12 C17 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.367(4) . ?
C19 C22 1.414(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.355(5) . ?
C22 H22 0.9300 . ?

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
C2 Ru1 I1 92.35(10) . . ?
C3 Ru1 I1 112.66(10) . . ?
C3 Ru1 C2 36.05(15) . . ?
C3 Ru1 C7 64.46(15) . . ?
C4 Ru1 I1 148.46(9) . . ?
C4 Ru1 C2 66.54(14) . . ?
C4 Ru1 C3 37.44(13) . . ?
C4 Ru1 C5 37.49(12) . . ?
C4 Ru1 C6 66.48(14) . . ?
C4 Ru1 C7 77.81(14) . . ?
C5 Ru1 I1 164.41(9) . . ?
C5 Ru1 C2 78.91(13) . . ?
C5 Ru1 C3 67.15(12) . . ?
C5 Ru1 C6 37.35(14) . . ?
C5 Ru1 C7 66.50(14) . . ?
C6 Ru1 I1 127.13(11) . . ?
C6 Ru1 C2 65.04(14) . . ?
C6 Ru1 C3 77.17(14) . . ?
C6 Ru1 C7 36.07(15) . . ?
C7 Ru1 I1 98.93(11) . . ?
C7 Ru1 C2 35.66(15) . . ?
C11 Ru1 I1 84.67(8) . . ?
C11 Ru1 C2 152.51(14) . . ?
C11 Ru1 C3 162.38(13) . . ?
C11 Ru1 C4 124.95(12) . . ?
C11 Ru1 C5 97.10(11) . . ?
C11 Ru1 C6 95.22(13) . . ?
C11 Ru1 C7 117.81(14) . . ?
C11 Ru1 C20 75.83(11) . . ?
C20 Ru1 I1 87.36(8) . . ?
C20 Ru1 C2 131.44(14) . . ?
C20 Ru1 C3 100.86(13) . . ?
C20 Ru1 C4 89.86(12) . . ?
C20 Ru1 C5 108.12(12) . . ?
C20 Ru1 C6 143.93(14) . . ?
C20 Ru1 C7 165.29(14) . . ?
C20 S1 C21 93.44(15) . . ?
C11 N1 C12 111.0(2) . . ?
C11 N1 C19 114.4(2) . . ?
C12 N1 C19 134.1(2) . . ?
C11 N2 C17 110.7(2) . . ?
C11 N2 C18 125.9(3) . . ?
C17 N2 C18 123.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 Ru1 130.2(3) . . ?
C3 C2 Ru1 70.53(18) . . ?
C3 C2 C1 120.1(4) . . ?
C7 C2 Ru1 71.2(2) . . ?
C7 C2 C1 121.2(4) . . ?
C7 C2 C3 118.7(3) . . ?
Ru1 C3 H3 131.4 . . ?
C2 C3 Ru1 73.4(2) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 Ru1 67.76(17) . . ?
C4 C3 H3 120.1 . . ?
Ru1 C4 H4 125.3 . . ?
C3 C4 Ru1 74.80(19) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 Ru1 72.34(17) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 Ru1 70.17(17) . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C9 123.1(3) . . ?
C6 C5 Ru1 72.26(18) . . ?
C6 C5 C9 119.6(3) . . ?
C9 C5 Ru1 127.9(2) . . ?
Ru1 C6 H6 128.8 . . ?
C5 C6 Ru1 70.39(18) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 Ru1 74.0(2) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
Ru1 C7 H7 130.1 . . ?
C2 C7 Ru1 73.1(2) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 Ru1 69.90(19) . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C5 C9 H9 107.7 . . ?
C5 C9 C10 112.9(4) . . ?
C8 C9 C5 109.0(3) . . ?
C8 C9 H9 107.7 . . ?
C8 C9 C10 111.7(4) . . ?
C10 C9 H9 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 Ru1 118.5(2) . . ?
N2 C11 Ru1 135.7(2) . . ?
N2 C11 N1 105.8(2) . . ?
N1 C12 C17 105.4(2) . . ?
C13 C12 N1 133.1(3) . . ?
C13 C12 C17 121.4(3) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 H13 121.6 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 116.6(3) . . ?
C17 C16 H16 121.7 . . ?
N2 C17 C12 107.1(3) . . ?
N2 C17 C16 131.6(3) . . ?
C16 C17 C12 121.4(3) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C22 130.7(3) . . ?
C20 C19 N1 112.5(2) . . ?
C20 C19 C22 116.8(3) . . ?
S1 C20 Ru1 133.82(16) . . ?
C19 C20 Ru1 118.4(2) . . ?
C19 C20 S1 107.7(2) . . ?
S1 C21 H21 124.1 . . ?
C22 C21 S1 111.8(2) . . ?
C22 C21 H21 124.1 . . ?
C19 C22 H22 124.9 . . ?
C21 C22 C19 110.2(3) . . ?
C21 C22 H22 124.9 . . ?

_shelx_SHELXL_version_number     2014/7

_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 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.740
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CDCl3/pentane'
####################################################################### 
# 
# 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_chen-wzq-167
_database_code_depnum_ccdc_archive 'CCDC 1922988'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 I N2 Ru'
_chemical_formula_sum            'C22 H27 I N2 Ru'
_chemical_formula_weight         547.42
_chemical_melting_point          470.25-471.75
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'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2389(2)
_cell_length_b                   7.8105(2)
_cell_length_c                   38.0164(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4227.92(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6594
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      73.7260
_cell_measurement_theta_min      4.6580
_shelx_estimated_absorpt_T_max   0.273
_shelx_estimated_absorpt_T_min   0.107
_exptl_absorpt_coefficient_mu    17.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CDCl3/n-pentane'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            14081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.371
_diffrn_reflns_theta_min         3.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   8.00   0.50    0.50    --    0.00 -57.00 150.00  100
  2  ω    -31.00  81.00   0.50    0.50    --    0.00  77.00-180.00  224
  3  ω     76.00 103.00   0.50    1.00    --   95.80  61.00 -60.00   54
  4  ω     59.00 112.00   0.50    1.00    --   95.80 -82.00  60.00  106
  5  ω      9.00  42.00   0.50    1.00    --   95.80 -82.00  60.00   66
  6  ω    152.00 178.00   0.50    1.00    --   95.80  61.00 -60.00   52
  7  ω     19.00 129.00   0.50    1.00    --   95.80 -30.00 -90.00  220
  8  ω     11.00 106.00   0.50    1.00    --   95.80 -61.00  60.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617520000
_diffrn_orient_matrix_UB_12      0.0324748000
_diffrn_orient_matrix_UB_13      0.0326115000
_diffrn_orient_matrix_UB_21      -0.0888515000
_diffrn_orient_matrix_UB_22      -0.0224893000
_diffrn_orient_matrix_UB_23      -0.0226245000
_diffrn_orient_matrix_UB_31      -0.0000761000
_diffrn_orient_matrix_UB_32      -0.1932609000
_diffrn_orient_matrix_UB_33      0.0081374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3809
_reflns_number_total             4186
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+8.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0953
_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 Ternary CH refined with riding coordinates:
 C8(H8), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48323(2) 1.02261(3) 0.33612(2) 0.02209(10) Uani 1 1 d . . . . .
Ru1 Ru 0.46874(2) 0.72298(4) 0.37166(2) 0.01520(10) Uani 1 1 d . . . . .
N1 N 0.6389(2) 0.6065(4) 0.32410(8) 0.0187(7) Uani 1 1 d . . . . .
N2 N 0.6726(2) 0.6961(4) 0.37631(8) 0.0185(7) Uani 1 1 d . . . . .
C1 C 0.2950(3) 0.6936(7) 0.30697(12) 0.0316(11) Uani 1 1 d . . . . .
H1A H 0.3033 0.8171 0.3036 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.2280 0.6653 0.3059 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.3286 0.6316 0.2884 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.3335(3) 0.6427(6) 0.34223(11) 0.0199(8) Uani 1 1 d . . . . .
C3 C 0.3110(3) 0.7421(6) 0.37298(11) 0.0234(9) Uani 1 1 d . . . . .
H3 H 0.2736 0.8421 0.3706 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3431(3) 0.6948(5) 0.40640(11) 0.0213(8) Uani 1 1 d . . . . .
H4 H 0.3238 0.7586 0.4264 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4046(3) 0.5516(5) 0.41081(11) 0.0186(8) Uani 1 1 d . . . . .
C6 C 0.4293(3) 0.4564(5) 0.38055(11) 0.0185(8) Uani 1 1 d . . . . .
H6 H 0.4712 0.3623 0.3826 0.022 Uiso 1 1 calc R . . . .
C7 C 0.3915(3) 0.5006(5) 0.34686(11) 0.0201(9) Uani 1 1 d . . . . .
H7 H 0.4064 0.4313 0.3271 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4352(3) 0.5011(5) 0.44719(12) 0.0239(9) Uani 1 1 d . . . . .
H8 H 0.4379 0.6072 0.4619 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3601(4) 0.3828(6) 0.46299(12) 0.0327(11) Uani 1 1 d . . . . .
H9A H 0.2988 0.4396 0.4620 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.3760 0.3572 0.4875 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.3575 0.2759 0.4495 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.5317(3) 0.4167(6) 0.44842(13) 0.0287(10) Uani 1 1 d . . . . .
H10A H 0.5298 0.3085 0.4354 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.5490 0.3943 0.4729 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.5782 0.4930 0.4377 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.5553(3) 0.8244(5) 0.41054(10) 0.0190(8) Uani 1 1 d . . . . .
C12 C 0.5302(3) 0.9198(6) 0.43987(11) 0.0250(10) Uani 1 1 d . . . . .
H12 H 0.4665 0.9529 0.4429 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5965(4) 0.9685(6) 0.46508(12) 0.0303(10) Uani 1 1 d . . . . .
H13 H 0.5773 1.0326 0.4851 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6903(3) 0.9237(6) 0.46109(12) 0.0297(10) Uani 1 1 d . . . . .
H14 H 0.7350 0.9577 0.4783 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7187(3) 0.8298(6) 0.43221(11) 0.0260(9) Uani 1 1 d . . . . .
H15 H 0.7825 0.7974 0.4293 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6514(3) 0.7842(5) 0.40763(11) 0.0192(8) Uani 1 1 d . . . . .
C17 C 0.5996(3) 0.6697(5) 0.35390(10) 0.0180(8) Uani 1 1 d . . . . .
C18 C 0.7571(3) 0.6491(6) 0.36091(11) 0.0245(9) Uani 1 1 d . . . . .
H18 H 0.8177 0.6553 0.3713 0.029 Uiso 1 1 calc R . . . .
C19 C 0.7367(3) 0.5933(6) 0.32856(11) 0.0243(9) Uani 1 1 d . . . . .
H19 H 0.7803 0.5523 0.3116 0.029 Uiso 1 1 calc R . . . .
C20 C 0.5897(3) 0.5828(5) 0.29038(10) 0.0218(9) Uani 1 1 d . . . . .
H20 H 0.5210 0.5995 0.2945 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6045(3) 0.4023(6) 0.27653(12) 0.0308(10) Uani 1 1 d . . . . .
H21A H 0.6714 0.3838 0.2719 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.5688 0.3872 0.2547 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.5827 0.3194 0.2941 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.6225(3) 0.7181(6) 0.26423(11) 0.0292(10) Uani 1 1 d . . . . .
H22A H 0.6076 0.8323 0.2734 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.5904 0.7010 0.2417 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.6905 0.7081 0.2608 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ru1 2.7101(4) . ?
Ru1 C2 2.314(4) . ?
Ru1 C3 2.251(4) . ?
Ru1 C4 2.234(4) . ?
Ru1 C5 2.200(4) . ?
Ru1 C6 2.183(4) . ?
Ru1 C7 2.261(4) . ?
Ru1 C11 2.082(4) . ?
Ru1 C17 2.025(4) . ?
N1 C17 1.357(5) . ?
N1 C19 1.407(5) . ?
N1 C20 1.472(5) . ?
N2 C16 1.408(5) . ?
N2 C17 1.360(5) . ?
N2 C18 1.388(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.501(6) . ?
C2 C3 1.440(6) . ?
C2 C7 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.430(6) . ?
C5 C6 1.414(6) . ?
C5 C8 1.503(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.431(6) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.537(6) . ?
C8 C10 1.524(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.388(6) . ?
C11 C16 1.408(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.337(6) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.520(6) . ?
C20 C22 1.524(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C2 Ru1 I1 93.22(10) . . ?
C3 Ru1 I1 91.70(11) . . ?
C3 Ru1 C2 36.73(15) . . ?
C3 Ru1 C7 64.88(16) . . ?
C4 Ru1 I1 116.15(11) . . ?
C4 Ru1 C2 65.97(15) . . ?
C4 Ru1 C3 36.37(15) . . ?
C4 Ru1 C7 77.38(16) . . ?
C5 Ru1 I1 153.40(11) . . ?
C5 Ru1 C2 79.44(15) . . ?
C5 Ru1 C3 67.11(15) . . ?
C5 Ru1 C4 37.61(15) . . ?
C5 Ru1 C7 67.22(15) . . ?
C6 Ru1 I1 156.99(11) . . ?
C6 Ru1 C2 66.57(15) . . ?
C6 Ru1 C3 78.65(16) . . ?
C6 Ru1 C4 66.95(15) . . ?
C6 Ru1 C5 37.64(15) . . ?
C6 Ru1 C7 37.52(15) . . ?
C7 Ru1 I1 119.50(11) . . ?
C7 Ru1 C2 35.48(15) . . ?
C11 Ru1 I1 88.87(11) . . ?
C11 Ru1 C2 159.98(16) . . ?
C11 Ru1 C3 123.35(16) . . ?
C11 Ru1 C4 95.28(16) . . ?
C11 Ru1 C5 89.84(16) . . ?
C11 Ru1 C6 113.92(16) . . ?
C11 Ru1 C7 151.20(16) . . ?
C17 Ru1 I1 86.63(11) . . ?
C17 Ru1 C2 123.29(16) . . ?
C17 Ru1 C3 159.88(16) . . ?
C17 Ru1 C4 155.98(15) . . ?
C17 Ru1 C5 118.85(16) . . ?
C17 Ru1 C6 95.30(16) . . ?
C17 Ru1 C7 98.65(16) . . ?
C17 Ru1 C11 76.70(16) . . ?
C17 N1 C19 109.5(3) . . ?
C17 N1 C20 125.3(3) . . ?
C19 N1 C20 124.5(3) . . ?
C17 N2 C16 116.1(3) . . ?
C17 N2 C18 111.0(3) . . ?
C18 N2 C16 132.2(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 Ru1 131.6(3) . . ?
C3 C2 Ru1 69.3(2) . . ?
C3 C2 C1 120.1(4) . . ?
C7 C2 Ru1 70.2(2) . . ?
C7 C2 C1 122.6(4) . . ?
C7 C2 C3 117.3(4) . . ?
Ru1 C3 H3 127.7 . . ?
C2 C3 Ru1 74.0(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 Ru1 71.2(2) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
Ru1 C4 H4 130.8 . . ?
C3 C4 Ru1 72.5(2) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 Ru1 69.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 Ru1 72.5(2) . . ?
C4 C5 C8 119.4(4) . . ?
C6 C5 Ru1 70.5(2) . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 C8 122.6(4) . . ?
C8 C5 Ru1 131.4(3) . . ?
Ru1 C6 H6 126.0 . . ?
C5 C6 Ru1 71.8(2) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C7 C6 Ru1 74.2(2) . . ?
C7 C6 H6 119.8 . . ?
Ru1 C7 H7 131.2 . . ?
C2 C7 Ru1 74.3(2) . . ?
C2 C7 C6 121.8(4) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 Ru1 68.3(2) . . ?
C6 C7 H7 119.1 . . ?
C5 C8 H8 107.9 . . ?
C5 C8 C9 108.4(4) . . ?
C5 C8 C10 113.8(4) . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C10 C8 C9 110.8(4) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ru1 128.5(3) . . ?
C12 C11 C16 115.7(4) . . ?
C16 C11 Ru1 115.8(3) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.1(4) . . ?
C16 C15 H15 121.0 . . ?
C11 C16 N2 112.6(3) . . ?
C15 C16 N2 123.2(4) . . ?
C15 C16 C11 124.2(4) . . ?
N1 C17 Ru1 137.1(3) . . ?
N1 C17 N2 105.3(3) . . ?
N2 C17 Ru1 117.6(3) . . ?
N2 C18 H18 126.7 . . ?
C19 C18 N2 106.6(4) . . ?
C19 C18 H18 126.7 . . ?
N1 C19 H19 126.2 . . ?
C18 C19 N1 107.6(4) . . ?
C18 C19 H19 126.2 . . ?
N1 C20 H20 108.1 . . ?
N1 C20 C21 110.6(3) . . ?
N1 C20 C22 109.6(3) . . ?
C21 C20 H20 108.1 . . ?
C21 C20 C22 112.0(4) . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.825
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_chen-wzq-166
_database_code_depnum_ccdc_archive 'CCDC 1922986'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 I N2 Ru'
_chemical_formula_sum            'C21 H25 I N2 Ru'
_chemical_formula_weight         533.40
_chemical_absolute_configuration ?
_chemical_melting_point          440.15-441.35
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'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.9258(2)
_cell_length_b                   19.4601(2)
_cell_length_c                   27.9272(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8111.67(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    13954
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      74.2590
_cell_measurement_theta_min      3.1420
_shelx_estimated_absorpt_T_max   0.263
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    18.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CDCl3/n-pentane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31417
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.386
_diffrn_reflns_theta_min         2.768
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  33.00   0.50    0.50    --    0.00  57.00 120.00  124
  2  ω    -88.00 -26.00   0.50    0.50    --    0.00 -38.00  90.00  124
  3  ω     39.00  65.00   0.50    0.50    --    0.00  57.00 120.00   52
  4  ω     69.00 121.00   0.50    3.50    --   95.80 -77.00  30.00  104
  5  ω     19.00 119.00   0.50    3.50    --   95.80 -61.00-150.00  200
  6  ω     61.00 179.00   0.50    3.50    --   95.80  30.00  90.00  236
  7  ω     65.00 103.00   0.50    3.50    --   95.80  61.00-180.00   76
  8  ω     84.00 124.00   0.50    3.50    --   95.80 -45.00  90.00   80
  9  ω     31.00  63.00   0.50    3.50    --   95.80 -45.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247334000
_diffrn_orient_matrix_UB_12      -0.0628174000
_diffrn_orient_matrix_UB_13      0.0308228000
_diffrn_orient_matrix_UB_21      0.0232260000
_diffrn_orient_matrix_UB_22      -0.0479332000
_diffrn_orient_matrix_UB_23      -0.0420494000
_diffrn_orient_matrix_UB_31      0.0976169000
_diffrn_orient_matrix_UB_32      -0.0044398000
_diffrn_orient_matrix_UB_33      0.0178784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                13511
_reflns_number_total             14816
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Flack x determined using 5105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         14816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.065
_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)+(0.0523P)²+7.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1016
_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 Ternary CH refined with riding coordinates:
 C9(H9), C8A(H8AA), C8B(H8BA), C8C(H8CA)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A), C19A(H19A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B),
 C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B), C19B(H19B), C2C(H2C), C3C(H3C),
  C5C(H5C), C6C(H6C), C13C(H13C), C14C(H14C), C16C(H16C), C17C(H17C), C19C(H19C)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C21(H21A,H21B,H21C), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F), C12A(H12D,H12E,H12F), C21A(H21D,H21E,H21F), C7B(H7BA,H7BB,H7BC),
 C9B(H9BA,H9BB,H9BC), C10B(H10G,H10H,H10I), C12B(H12G,H12H,H12I), C21B(H21G,
 H21H,H21I), C7C(H7CA,H7CB,H7CC), C9C(H9CA,H9CB,H9CC), C10C(H10J,H10K,H10L),
 C12C(H12J,H12K,H12L), C21C(H21J,H21K,H21L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.06295(4) 0.46157(3) 0.41654(2) 0.02914(14) Uani 1 1 d . . . . .
Ru1 Ru 0.93239(5) 0.37685(4) 0.38302(2) 0.02305(15) Uani 1 1 d . . . . .
N1 N 0.8460(5) 0.3990(4) 0.4842(3) 0.0274(17) Uani 1 1 d . . . . .
N2 N 0.9463(6) 0.3202(4) 0.4798(3) 0.0282(17) Uani 1 1 d . . . . .
C1 C 0.8855(7) 0.4578(5) 0.3282(3) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.8109(6) 0.4328(5) 0.3516(3) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.7685 0.4641 0.3645 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7963(6) 0.3596(5) 0.3568(4) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.7471 0.3435 0.3753 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8538(6) 0.3125(5) 0.3350(3) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.9270(7) 0.3391(5) 0.3075(3) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.9645 0.3083 0.2904 0.036 Uiso 1 1 calc R . . . .
C6 C 0.9443(7) 0.4098(6) 0.3053(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.9955 0.4260 0.2885 0.038 Uiso 1 1 calc R . . . .
C7 C 0.9064(8) 0.5334(6) 0.3274(4) 0.044(3) Uani 1 1 d . . . . .
H7A H 0.8768 0.5560 0.3545 0.065 Uiso 1 1 calc GR . . . .
H7B H 0.8847 0.5534 0.2973 0.065 Uiso 1 1 calc GR . . . .
H7C H 0.9713 0.5401 0.3298 0.065 Uiso 1 1 calc GR . . . .
C8 C 0.7954(8) 0.2116(6) 0.3836(4) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.8319 0.2276 0.4106 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.7919 0.1613 0.3842 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.7350 0.2310 0.3862 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.8376(8) 0.2346(5) 0.3372(4) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.8973 0.2114 0.3345 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7823(10) 0.2135(6) 0.2938(5) 0.055(4) Uani 1 1 d . . . . .
H10A H 0.7251 0.2383 0.2941 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.7710 0.1639 0.2949 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.8152 0.2248 0.2644 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.9009(7) 0.3665(5) 0.4528(3) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.7827(8) 0.4528(6) 0.4724(4) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.8117 0.4868 0.4517 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.7622 0.4751 0.5019 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.7312 0.4328 0.4556 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.8591(7) 0.3737(6) 0.5299(3) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.8290 0.3884 0.5580 0.040 Uiso 1 1 calc R . . . .
C14 C 0.9222(7) 0.3244(6) 0.5274(3) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.9454 0.2979 0.5532 0.039 Uiso 1 1 calc R . . . .
C15 C 1.0096(6) 0.2794(5) 0.4540(3) 0.027(2) Uani 1 1 d . . . . .
C16 C 1.0599(7) 0.2286(5) 0.4759(4) 0.033(2) Uani 1 1 d . . . . .
H16 H 1.0545 0.2197 0.5092 0.040 Uiso 1 1 calc R . . . .
C17 C 1.1185(7) 0.1910(5) 0.4475(4) 0.038(3) Uani 1 1 d . . . . .
H17 H 1.1532 0.1552 0.4613 0.046 Uiso 1 1 calc R . . . .
C18 C 1.1268(6) 0.2058(5) 0.3983(4) 0.029(2) Uani 1 1 d . . . . .
C19 C 1.0739(7) 0.2595(5) 0.3789(4) 0.030(2) Uani 1 1 d . . . . .
H19 H 1.0794 0.2697 0.3458 0.036 Uiso 1 1 calc R . . . .
C20 C 1.0147(6) 0.2977(5) 0.4061(4) 0.028(2) Uani 1 1 d . . . . .
C21 C 1.1891(8) 0.1655(6) 0.3678(4) 0.043(3) Uani 1 1 d . . . . .
H21A H 1.1743 0.1729 0.3340 0.065 Uiso 1 1 calc GR . . . .
H21B H 1.1834 0.1166 0.3755 0.065 Uiso 1 1 calc GR . . . .
H21C H 1.2508 0.1804 0.3738 0.065 Uiso 1 1 calc GR . . . .
I1A I 0.69120(4) 0.53753(3) 0.59055(2) 0.03043(14) Uani 1 1 d . . . . .
Ru1A Ru 0.81868(5) 0.62508(4) 0.62309(3) 0.02522(15) Uani 1 1 d . . . . .
N1A N 0.9107(6) 0.5971(5) 0.5241(3) 0.0312(18) Uani 1 1 d . . . . .
N2A N 0.8108(6) 0.6765(4) 0.5248(3) 0.0295(18) Uani 1 1 d . . . . .
C1A C 0.8574(8) 0.5512(6) 0.6842(4) 0.041(3) Uani 1 1 d . . . . .
C2A C 0.8021(8) 0.6048(7) 0.7024(4) 0.041(3) Uani 1 1 d . . . . .
H2A H 0.7494 0.5935 0.7198 0.049 Uiso 1 1 calc R . . . .
C3A C 0.8236(8) 0.6726(6) 0.6953(3) 0.039(3) Uani 1 1 d . . . . .
H3A H 0.7874 0.7070 0.7097 0.046 Uiso 1 1 calc R . . . .
C4A C 0.8993(7) 0.6934(6) 0.6666(4) 0.033(2) Uani 1 1 d . . . . .
C5A C 0.9561(6) 0.6394(6) 0.6491(4) 0.033(2) Uani 1 1 d . . . . .
H5A H 1.0079 0.6500 0.6307 0.039 Uiso 1 1 calc R . . . .
C6A C 0.9341(8) 0.5699(6) 0.6594(4) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.9736 0.5347 0.6490 0.043 Uiso 1 1 calc R . . . .
C7A C 0.8332(10) 0.4771(7) 0.6921(5) 0.063(4) Uani 1 1 d . . . . .
H7AA H 0.7682 0.4715 0.6892 0.094 Uiso 1 1 calc GR . . . .
H7AB H 0.8524 0.4630 0.7241 0.094 Uiso 1 1 calc GR . . . .
H7AC H 0.8632 0.4486 0.6680 0.094 Uiso 1 1 calc GR . . . .
C8A C 0.9188(8) 0.7696(6) 0.6596(4) 0.043(3) Uani 1 1 d . . . . .
H8AA H 0.8602 0.7945 0.6603 0.051 Uiso 1 1 calc R . . . .
C9A C 0.9628(8) 0.7849(6) 0.6122(5) 0.047(3) Uani 1 1 d . . . . .
H9AA H 1.0217 0.7626 0.6109 0.071 Uiso 1 1 calc GR . . . .
H9AB H 0.9702 0.8347 0.6086 0.071 Uiso 1 1 calc GR . . . .
H9AC H 0.9252 0.7674 0.5861 0.071 Uiso 1 1 calc GR . . . .
C10A C 0.9742(10) 0.7953(7) 0.7017(5) 0.059(4) Uani 1 1 d . . . . .
H10D H 0.9440 0.7834 0.7317 0.088 Uiso 1 1 calc GR . . . .
H10E H 0.9808 0.8453 0.6995 0.088 Uiso 1 1 calc GR . . . .
H10F H 1.0335 0.7737 0.7009 0.088 Uiso 1 1 calc GR . . . .
C11A C 0.8548(6) 0.6300(5) 0.5531(3) 0.0254(19) Uani 1 1 d . . . . .
C12A C 0.9736(8) 0.5437(6) 0.5384(4) 0.043(3) Uani 1 1 d . . . . .
H12D H 1.0283 0.5650 0.5509 0.064 Uiso 1 1 calc GR . . . .
H12E H 0.9886 0.5152 0.5105 0.064 Uiso 1 1 calc GR . . . .
H12F H 0.9464 0.5149 0.5632 0.064 Uiso 1 1 calc GR . . . .
C13A C 0.9018(8) 0.6216(6) 0.4772(4) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.9344 0.6062 0.4500 0.043 Uiso 1 1 calc R . . . .
C14A C 0.8392(7) 0.6705(6) 0.4776(3) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.8182 0.6962 0.4510 0.039 Uiso 1 1 calc R . . . .
C15A C 0.7466(6) 0.7182(5) 0.5475(4) 0.028(2) Uani 1 1 d . . . . .
C16A C 0.6980(7) 0.7689(5) 0.5245(4) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.7052 0.7771 0.4911 0.039 Uiso 1 1 calc R . . . .
C17A C 0.6390(7) 0.8073(6) 0.5514(4) 0.038(2) Uani 1 1 d . . . . .
H17A H 0.6068 0.8435 0.5365 0.046 Uiso 1 1 calc R . . . .
C18A C 0.6254(7) 0.7945(5) 0.5997(4) 0.038(2) Uani 1 1 d . . . . .
C19A C 0.6746(6) 0.7423(5) 0.6215(3) 0.0255(19) Uani 1 1 d . . . . .
H19A H 0.6650 0.7332 0.6546 0.031 Uiso 1 1 calc R . . . .
C20A C 0.7373(6) 0.7029(5) 0.5966(3) 0.0254(19) Uani 1 1 d . . . . .
C21A C 0.5582(8) 0.8364(5) 0.6282(4) 0.039(2) Uani 1 1 d . . . . .
H21D H 0.5603 0.8844 0.6177 0.059 Uiso 1 1 calc GR . . . .
H21E H 0.5731 0.8339 0.6623 0.059 Uiso 1 1 calc GR . . . .
H21F H 0.4979 0.8180 0.6230 0.059 Uiso 1 1 calc GR . . . .
I1B I 0.54525(4) 0.30173(3) 0.37237(2) 0.03136(14) Uani 1 1 d . . . . .
Ru1B Ru 0.41951(5) 0.39902(4) 0.35543(2) 0.02226(15) Uani 1 1 d . . . . .
N1B N 0.3607(6) 0.3719(5) 0.4619(3) 0.0293(18) Uani 1 1 d . . . . .
N2B N 0.4671(6) 0.4453(4) 0.4513(3) 0.0295(18) Uani 1 1 d . . . . .
C1B C 0.3507(8) 0.3292(5) 0.3001(3) 0.032(2) Uani 1 1 d . . . . .
C2B C 0.2878(6) 0.3520(5) 0.3314(3) 0.027(2) Uani 1 1 d . . . . .
H2B H 0.2485 0.3197 0.3458 0.033 Uiso 1 1 calc R . . . .
C3B C 0.2788(6) 0.4234(5) 0.3434(3) 0.0227(19) Uani 1 1 d . . . . .
H3B H 0.2372 0.4372 0.3673 0.027 Uiso 1 1 calc R . . . .
C4B C 0.3316(6) 0.4734(5) 0.3198(3) 0.0241(19) Uani 1 1 d . . . . .
C5B C 0.3954(7) 0.4491(6) 0.2855(3) 0.031(2) Uani 1 1 d . . . . .
H5B H 0.4311 0.4817 0.2689 0.037 Uiso 1 1 calc R . . . .
C6B C 0.4073(7) 0.3791(6) 0.2756(3) 0.033(2) Uani 1 1 d . . . . .
H6B H 0.4514 0.3644 0.2533 0.039 Uiso 1 1 calc R . . . .
C7B C 0.3626(8) 0.2550(6) 0.2877(4) 0.038(2) Uani 1 1 d . . . . .
H7BA H 0.4265 0.2451 0.2835 0.057 Uiso 1 1 calc GR . . . .
H7BB H 0.3306 0.2448 0.2579 0.057 Uiso 1 1 calc GR . . . .
H7BC H 0.3386 0.2265 0.3136 0.057 Uiso 1 1 calc GR . . . .
C8B C 0.3218(7) 0.5492(5) 0.3304(3) 0.0263(19) Uani 1 1 d . . . . .
H8BA H 0.3802 0.5718 0.3225 0.032 Uiso 1 1 calc R . . . .
C9B C 0.2501(8) 0.5809(5) 0.2977(4) 0.038(3) Uani 1 1 d . . . . .
H9BA H 0.1928 0.5575 0.3030 0.057 Uiso 1 1 calc GR . . . .
H9BB H 0.2682 0.5755 0.2642 0.057 Uiso 1 1 calc GR . . . .
H9BC H 0.2436 0.6298 0.3051 0.057 Uiso 1 1 calc GR . . . .
C10B C 0.3008(7) 0.5649(5) 0.3830(3) 0.030(2) Uani 1 1 d . . . . .
H10G H 0.2946 0.6146 0.3874 0.045 Uiso 1 1 calc GR . . . .
H10H H 0.3496 0.5478 0.4033 0.045 Uiso 1 1 calc GR . . . .
H10I H 0.2447 0.5421 0.3921 0.045 Uiso 1 1 calc GR . . . .
C11B C 0.4080(6) 0.4037(5) 0.4275(3) 0.026(2) Uani 1 1 d . . . . .
C12B C 0.2879(8) 0.3238(6) 0.4548(4) 0.038(3) Uani 1 1 d . . . . .
H12G H 0.2315 0.3491 0.4513 0.058 Uiso 1 1 calc GR . . . .
H12H H 0.2840 0.2929 0.4824 0.058 Uiso 1 1 calc GR . . . .
H12I H 0.2991 0.2968 0.4257 0.058 Uiso 1 1 calc GR . . . .
C13B C 0.3899(9) 0.3945(6) 0.5072(4) 0.041(3) Uani 1 1 d . . . . .
H13B H 0.3667 0.3798 0.5372 0.049 Uiso 1 1 calc R . . . .
C14B C 0.4556(8) 0.4402(6) 0.5009(4) 0.036(2) Uani 1 1 d . . . . .
H14B H 0.4877 0.4642 0.5250 0.043 Uiso 1 1 calc R . . . .
C15B C 0.5250(7) 0.4853(5) 0.4232(4) 0.030(2) Uani 1 1 d . . . . .
C16B C 0.5842(7) 0.5348(6) 0.4413(4) 0.038(2) Uani 1 1 d . . . . .
H16B H 0.5892 0.5427 0.4748 0.046 Uiso 1 1 calc R . . . .
C17B C 0.6346(7) 0.5714(5) 0.4092(5) 0.042(3) Uani 1 1 d . . . . .
H17B H 0.6743 0.6057 0.4209 0.050 Uiso 1 1 calc R . . . .
C18B C 0.6297(7) 0.5600(5) 0.3603(5) 0.039(3) Uani 1 1 d . . . . .
C19B C 0.5702(7) 0.5096(5) 0.3436(4) 0.033(2) Uani 1 1 d . . . . .
H19B H 0.5669 0.5010 0.3101 0.040 Uiso 1 1 calc R . . . .
C20B C 0.5156(6) 0.4714(5) 0.3745(4) 0.0271(19) Uani 1 1 d . . . . .
C21B C 0.6841(9) 0.6014(6) 0.3250(5) 0.050(3) Uani 1 1 d . . . . .
H21G H 0.6440 0.6310 0.3063 0.076 Uiso 1 1 calc GR . . . .
H21H H 0.7161 0.5703 0.3034 0.076 Uiso 1 1 calc GR . . . .
H21I H 0.7274 0.6299 0.3423 0.076 Uiso 1 1 calc GR . . . .
I1C I 0.21319(4) 0.70084(3) 0.62871(2) 0.03259(15) Uani 1 1 d . . . . .
Ru1C Ru 0.33735(5) 0.60383(4) 0.64916(2) 0.02300(15) Uani 1 1 d . . . . .
N1C N 0.4008(6) 0.6296(4) 0.5432(3) 0.0277(17) Uani 1 1 d . . . . .
N2C N 0.2947(5) 0.5557(4) 0.5527(3) 0.0267(17) Uani 1 1 d . . . . .
C1C C 0.4021(7) 0.6739(5) 0.7067(3) 0.027(2) Uani 1 1 d . . . . .
C2C C 0.4692(6) 0.6509(5) 0.6754(3) 0.027(2) Uani 1 1 d . . . . .
H2C H 0.5101 0.6828 0.6618 0.032 Uiso 1 1 calc R . . . .
C3C C 0.4764(6) 0.5792(5) 0.6637(3) 0.0236(19) Uani 1 1 d . . . . .
H3C H 0.5189 0.5650 0.6404 0.028 Uiso 1 1 calc R . . . .
C4C C 0.4210(6) 0.5287(5) 0.6862(3) 0.0226(18) Uani 1 1 d . . . . .
C5C C 0.3560(7) 0.5537(5) 0.7199(3) 0.030(2) Uani 1 1 d . . . . .
H5C H 0.3191 0.5219 0.7366 0.036 Uiso 1 1 calc R . . . .
C6C C 0.3461(7) 0.6238(6) 0.7285(3) 0.030(2) Uani 1 1 d . . . . .
H6C H 0.3002 0.6387 0.7497 0.036 Uiso 1 1 calc R . . . .
C7C C 0.3892(8) 0.7492(6) 0.7171(4) 0.043(3) Uani 1 1 d . . . . .
H7CA H 0.4270 0.7763 0.6955 0.064 Uiso 1 1 calc GR . . . .
H7CB H 0.4059 0.7587 0.7504 0.064 Uiso 1 1 calc GR . . . .
H7CC H 0.3262 0.7614 0.7121 0.064 Uiso 1 1 calc GR . . . .
C8C C 0.4300(8) 0.4523(5) 0.6766(3) 0.034(2) Uani 1 1 d . . . . .
H8CA H 0.3695 0.4313 0.6813 0.041 Uiso 1 1 calc R . . . .
C9C C 0.4926(10) 0.4198(7) 0.7132(5) 0.054(3) Uani 1 1 d . . . . .
H9CA H 0.5529 0.4390 0.7095 0.081 Uiso 1 1 calc GR . . . .
H9CB H 0.4946 0.3700 0.7082 0.081 Uiso 1 1 calc GR . . . .
H9CC H 0.4706 0.4295 0.7456 0.081 Uiso 1 1 calc GR . . . .
C10C C 0.4586(7) 0.4368(5) 0.6266(4) 0.035(2) Uani 1 1 d . . . . .
H10J H 0.4153 0.4565 0.6041 0.052 Uiso 1 1 calc GR . . . .
H10K H 0.4614 0.3869 0.6221 0.052 Uiso 1 1 calc GR . . . .
H10L H 0.5179 0.4568 0.6208 0.052 Uiso 1 1 calc GR . . . .
C11C C 0.3504(6) 0.5985(5) 0.5774(3) 0.0245(19) Uani 1 1 d . . . . .
C12C C 0.4728(8) 0.6790(6) 0.5515(4) 0.038(2) Uani 1 1 d . . . . .
H12J H 0.4553 0.7105 0.5773 0.057 Uiso 1 1 calc GR . . . .
H12K H 0.4840 0.7052 0.5222 0.057 Uiso 1 1 calc GR . . . .
H12L H 0.5274 0.6545 0.5608 0.057 Uiso 1 1 calc GR . . . .
C13C C 0.3728(8) 0.6070(6) 0.4980(3) 0.034(2) Uani 1 1 d . . . . .
H13C H 0.3968 0.6213 0.4681 0.041 Uiso 1 1 calc R . . . .
C14C C 0.3067(8) 0.5622(5) 0.5042(3) 0.032(2) Uani 1 1 d . . . . .
H14C H 0.2742 0.5390 0.4798 0.039 Uiso 1 1 calc R . . . .
C15C C 0.2354(7) 0.5167(5) 0.5809(3) 0.029(2) Uani 1 1 d . . . . .
C16C C 0.1788(7) 0.4673(6) 0.5617(4) 0.034(2) Uani 1 1 d . . . . .
H16C H 0.1768 0.4594 0.5281 0.041 Uiso 1 1 calc R . . . .
C17C C 0.1246(7) 0.4294(5) 0.5932(4) 0.036(2) Uani 1 1 d . . . . .
H17C H 0.0864 0.3944 0.5811 0.044 Uiso 1 1 calc R . . . .
C18C C 0.1268(7) 0.4431(5) 0.6417(4) 0.034(2) Uani 1 1 d . . . . .
C19C C 0.1845(7) 0.4944(5) 0.6590(4) 0.031(2) Uani 1 1 d . . . . .
H19C H 0.1842 0.5041 0.6923 0.037 Uiso 1 1 calc R . . . .
C20C C 0.2419(7) 0.5316(5) 0.6297(3) 0.031(2) Uani 1 1 d . . . . .
C21C C 0.0694(9) 0.4015(6) 0.6760(5) 0.047(3) Uani 1 1 d . . . . .
H21J H 0.1062 0.3660 0.6913 0.071 Uiso 1 1 calc GR . . . .
H21K H 0.0203 0.3797 0.6583 0.071 Uiso 1 1 calc GR . . . .
H21L H 0.0447 0.4320 0.7006 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ru1 2.7189(9) . ?
Ru1 C1 2.305(10) . ?
Ru1 C2 2.289(9) . ?
Ru1 C3 2.185(8) . ?
Ru1 C4 2.177(8) . ?
Ru1 C5 2.235(9) . ?
Ru1 C6 2.270(8) . ?
Ru1 C11 2.014(9) . ?
Ru1 C20 2.074(10) . ?
N1 C11 1.357(12) . ?
N1 C12 1.448(13) . ?
N1 C13 1.382(13) . ?
N2 C11 1.357(13) . ?
N2 C14 1.380(12) . ?
N2 C15 1.429(13) . ?
C1 C2 1.379(14) . ?
C1 C6 1.433(15) . ?
C1 C7 1.504(15) . ?
C2 C3 1.449(13) . ?
C3 C4 1.396(13) . ?
C4 C5 1.433(14) . ?
C4 C9 1.537(13) . ?
C5 C6 1.400(14) . ?
C8 C9 1.510(16) . ?
C9 C10 1.524(15) . ?
C13 C14 1.346(16) . ?
C15 C16 1.385(14) . ?
C15 C20 1.385(13) . ?
C16 C17 1.388(15) . ?
C17 C18 1.411(15) . ?
C18 C19 1.415(13) . ?
C18 C21 1.485(14) . ?
C19 C20 1.382(13) . ?
I1A Ru1A 2.7109(10) . ?
Ru1A C1A 2.304(10) . ?
Ru1A C2A 2.263(10) . ?
Ru1A C3A 2.219(9) . ?
Ru1A C4A 2.165(10) . ?
Ru1A C5A 2.193(9) . ?
Ru1A C6A 2.270(10) . ?
Ru1A C11A 2.030(10) . ?
Ru1A C20A 2.077(9) . ?
N1A C11A 1.327(12) . ?
N1A C12A 1.456(13) . ?
N1A C13A 1.402(13) . ?
N2A C11A 1.369(13) . ?
N2A C14A 1.390(12) . ?
N2A C15A 1.407(12) . ?
C1A C2A 1.424(17) . ?
C1A C6A 1.385(16) . ?
C1A C7A 1.503(17) . ?
C2A C3A 1.372(17) . ?
C3A C4A 1.443(15) . ?
C4A C5A 1.436(15) . ?
C4A C8A 1.524(15) . ?
C5A C6A 1.422(15) . ?
C8A C9A 1.509(18) . ?
C8A C10A 1.521(16) . ?
C13A C14A 1.334(15) . ?
C15A C16A 1.384(14) . ?
C15A C20A 1.410(14) . ?
C16A C17A 1.378(16) . ?
C17A C18A 1.386(16) . ?
C18A C19A 1.394(14) . ?
C18A C21A 1.519(15) . ?
C19A C20A 1.396(13) . ?
I1B Ru1B 2.7074(9) . ?
Ru1B C1B 2.300(9) . ?
Ru1B C2B 2.270(10) . ?
Ru1B C3B 2.179(8) . ?
Ru1B C4B 2.192(9) . ?
Ru1B C5B 2.212(9) . ?
Ru1B C6B 2.271(9) . ?
Ru1B C11B 2.023(9) . ?
Ru1B C20B 2.080(9) . ?
N1B C11B 1.344(12) . ?
N1B C12B 1.448(14) . ?
N1B C13B 1.407(13) . ?
N2B C11B 1.370(13) . ?
N2B C14B 1.399(13) . ?
N2B C15B 1.402(13) . ?
C1B C2B 1.358(14) . ?
C1B C6B 1.458(15) . ?
C1B C7B 1.495(14) . ?
C2B C3B 1.436(14) . ?
C3B C4B 1.413(13) . ?
C4B C5B 1.432(13) . ?
C4B C8B 1.512(13) . ?
C5B C6B 1.402(15) . ?
C8B C9B 1.534(13) . ?
C8B C10B 1.535(13) . ?
C13B C14B 1.335(17) . ?
C15B C16B 1.402(14) . ?
C15B C20B 1.396(14) . ?
C16B C17B 1.370(17) . ?
C17B C18B 1.387(18) . ?
C18B C19B 1.404(14) . ?
C18B C21B 1.510(16) . ?
C19B C20B 1.399(13) . ?
I1C Ru1C 2.7064(10) . ?
Ru1C C1C 2.320(9) . ?
Ru1C C2C 2.291(9) . ?
Ru1C C3C 2.168(8) . ?
Ru1C C4C 2.184(9) . ?
Ru1C C5C 2.221(9) . ?
Ru1C C6C 2.253(8) . ?
Ru1C C11C 2.015(9) . ?
Ru1C C20C 2.073(10) . ?
N1C C11C 1.360(12) . ?
N1C C12C 1.461(14) . ?
N1C C13C 1.400(12) . ?
N2C C11C 1.365(12) . ?
N2C C14C 1.373(12) . ?
N2C C15C 1.407(12) . ?
C1C C2C 1.404(13) . ?
C1C C6C 1.421(14) . ?
C1C C7C 1.505(15) . ?
C2C C3C 1.436(14) . ?
C3C C4C 1.429(12) . ?
C4C C5C 1.436(13) . ?
C4C C8C 1.518(14) . ?
C5C C6C 1.394(15) . ?
C8C C9C 1.522(15) . ?
C8C C10C 1.492(14) . ?
C13C C14C 1.328(16) . ?
C15C C16C 1.388(14) . ?
C15C C20C 1.395(13) . ?
C16C C17C 1.405(15) . ?
C17C C18C 1.382(16) . ?
C18C C19C 1.404(14) . ?
C18C C21C 1.519(15) . ?
C19C C20C 1.390(14) . ?

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 Ru1 I1 91.8(3) . . ?
C2 Ru1 I1 114.3(3) . . ?
C2 Ru1 C1 34.9(4) . . ?
C3 Ru1 I1 151.0(2) . . ?
C3 Ru1 C1 66.5(4) . . ?
C3 Ru1 C2 37.7(3) . . ?
C3 Ru1 C5 66.4(4) . . ?
C3 Ru1 C6 78.3(4) . . ?
C4 Ru1 I1 161.2(3) . . ?
C4 Ru1 C1 79.7(4) . . ?
C4 Ru1 C2 67.1(3) . . ?
C4 Ru1 C3 37.3(4) . . ?
C4 Ru1 C5 37.9(4) . . ?
C4 Ru1 C6 67.4(4) . . ?
C5 Ru1 I1 123.4(3) . . ?
C5 Ru1 C1 65.6(4) . . ?
C5 Ru1 C2 76.5(4) . . ?
C5 Ru1 C6 36.2(4) . . ?
C6 Ru1 I1 95.8(3) . . ?
C6 Ru1 C1 36.5(4) . . ?
C6 Ru1 C2 64.0(4) . . ?
C11 Ru1 I1 84.0(3) . . ?
C11 Ru1 C1 129.8(4) . . ?
C11 Ru1 C2 103.5(4) . . ?
C11 Ru1 C3 95.2(4) . . ?
C11 Ru1 C4 114.4(4) . . ?
C11 Ru1 C5 150.7(4) . . ?
C11 Ru1 C6 166.3(4) . . ?
C11 Ru1 C20 76.3(4) . . ?
C20 Ru1 I1 85.3(3) . . ?
C20 Ru1 C1 153.4(4) . . ?
C20 Ru1 C2 160.4(4) . . ?
C20 Ru1 C3 122.8(4) . . ?
C20 Ru1 C4 94.8(4) . . ?
C20 Ru1 C5 94.1(4) . . ?
C20 Ru1 C6 117.4(4) . . ?
C11 N1 C12 125.8(8) . . ?
C11 N1 C13 110.1(9) . . ?
C13 N1 C12 124.1(8) . . ?
C11 N2 C14 111.5(9) . . ?
C11 N2 C15 114.7(7) . . ?
C14 N2 C15 133.7(9) . . ?
C2 C1 Ru1 71.9(5) . . ?
C2 C1 C6 118.4(9) . . ?
C2 C1 C7 121.3(10) . . ?
C6 C1 Ru1 70.4(5) . . ?
C6 C1 C7 120.3(10) . . ?
C7 C1 Ru1 128.0(7) . . ?
C1 C2 Ru1 73.2(6) . . ?
C1 C2 C3 121.1(9) . . ?
C3 C2 Ru1 67.3(5) . . ?
C2 C3 Ru1 75.0(5) . . ?
C4 C3 Ru1 71.0(5) . . ?
C4 C3 C2 120.6(9) . . ?
C3 C4 Ru1 71.7(5) . . ?
C3 C4 C5 117.8(8) . . ?
C3 C4 C9 122.3(9) . . ?
C5 C4 Ru1 73.2(5) . . ?
C5 C4 C9 119.8(9) . . ?
C9 C4 Ru1 128.9(7) . . ?
C4 C5 Ru1 68.9(5) . . ?
C6 C5 Ru1 73.3(5) . . ?
C6 C5 C4 121.3(9) . . ?
C1 C6 Ru1 73.1(5) . . ?
C5 C6 Ru1 70.5(5) . . ?
C5 C6 C1 120.5(9) . . ?
C8 C9 C4 113.1(9) . . ?
C8 C9 C10 112.2(10) . . ?
C10 C9 C4 108.6(8) . . ?
N1 C11 Ru1 136.0(8) . . ?
N2 C11 Ru1 119.2(7) . . ?
N2 C11 N1 104.6(8) . . ?
C14 C13 N1 107.9(8) . . ?
C13 C14 N2 105.8(9) . . ?
C16 C15 N2 122.2(9) . . ?
C20 C15 N2 112.4(9) . . ?
C20 C15 C16 125.4(10) . . ?
C15 C16 C17 117.8(9) . . ?
C16 C17 C18 120.2(10) . . ?
C17 C18 C21 120.4(9) . . ?
C19 C18 C17 118.3(9) . . ?
C19 C18 C21 121.4(9) . . ?
C20 C19 C18 123.0(9) . . ?
C15 C20 Ru1 117.3(7) . . ?
C15 C20 C19 115.3(9) . . ?
C19 C20 Ru1 127.4(7) . . ?
C1A Ru1A I1A 91.8(3) . . ?
C2A Ru1A I1A 98.2(3) . . ?
C2A Ru1A C1A 36.3(4) . . ?
C2A Ru1A C6A 64.1(4) . . ?
C3A Ru1A I1A 126.1(3) . . ?
C3A Ru1A C1A 65.1(4) . . ?
C3A Ru1A C2A 35.6(4) . . ?
C3A Ru1A C6A 76.5(4) . . ?
C4A Ru1A I1A 164.5(3) . . ?
C4A Ru1A C1A 80.1(4) . . ?
C4A Ru1A C2A 67.6(4) . . ?
C4A Ru1A C3A 38.4(4) . . ?
C4A Ru1A C5A 38.5(4) . . ?
C4A Ru1A C6A 67.5(4) . . ?
C5A Ru1A I1A 147.9(3) . . ?
C5A Ru1A C1A 66.4(4) . . ?
C5A Ru1A C2A 78.5(4) . . ?
C5A Ru1A C3A 67.4(4) . . ?
C5A Ru1A C6A 37.1(4) . . ?
C6A Ru1A I1A 112.7(3) . . ?
C6A Ru1A C1A 35.2(4) . . ?
C11A Ru1A I1A 83.9(3) . . ?
C11A Ru1A C1A 132.5(4) . . ?
C11A Ru1A C2A 168.4(4) . . ?
C11A Ru1A C3A 147.8(4) . . ?
C11A Ru1A C4A 111.3(4) . . ?
C11A Ru1A C5A 93.7(4) . . ?
C11A Ru1A C6A 104.6(4) . . ?
C11A Ru1A C20A 77.2(4) . . ?
C20A Ru1A I1A 85.9(3) . . ?
C20A Ru1A C1A 149.8(4) . . ?
C20A Ru1A C2A 114.3(4) . . ?
C20A Ru1A C3A 92.2(4) . . ?
C20A Ru1A C4A 94.4(4) . . ?
C20A Ru1A C5A 124.9(4) . . ?
C20A Ru1A C6A 161.5(4) . . ?
C11A N1A C12A 125.7(9) . . ?
C11A N1A C13A 110.3(9) . . ?
C13A N1A C12A 124.0(9) . . ?
C11A N2A C14A 110.2(8) . . ?
C11A N2A C15A 116.6(8) . . ?
C14A N2A C15A 133.1(9) . . ?
C2A C1A Ru1A 70.3(6) . . ?
C2A C1A C7A 120.8(12) . . ?
C6A C1A Ru1A 71.0(6) . . ?
C6A C1A C2A 117.7(10) . . ?
C6A C1A C7A 121.5(12) . . ?
C7A C1A Ru1A 130.3(9) . . ?
C1A C2A Ru1A 73.4(6) . . ?
C3A C2A Ru1A 70.4(6) . . ?
C3A C2A C1A 121.1(11) . . ?
C2A C3A Ru1A 73.9(6) . . ?
C2A C3A C4A 122.2(10) . . ?
C4A C3A Ru1A 68.8(5) . . ?
C3A C4A Ru1A 72.8(6) . . ?
C3A C4A C8A 119.5(10) . . ?
C5A C4A Ru1A 71.8(5) . . ?
C5A C4A C3A 116.5(10) . . ?
C5A C4A C8A 123.8(10) . . ?
C8A C4A Ru1A 129.2(7) . . ?
C4A C5A Ru1A 69.7(5) . . ?
C6A C5A Ru1A 74.4(6) . . ?
C6A C5A C4A 119.3(10) . . ?
C1A C6A Ru1A 73.7(6) . . ?
C1A C6A C5A 122.8(10) . . ?
C5A C6A Ru1A 68.5(6) . . ?
C9A C8A C4A 112.8(10) . . ?
C9A C8A C10A 112.1(11) . . ?
C10A C8A C4A 109.0(10) . . ?
N1A C11A Ru1A 137.0(8) . . ?
N1A C11A N2A 105.6(8) . . ?
N2A C11A Ru1A 117.3(7) . . ?
C14A C13A N1A 107.5(9) . . ?
C13A C14A N2A 106.4(9) . . ?
C16A C15A N2A 123.9(9) . . ?
C16A C15A C20A 123.5(9) . . ?
C20A C15A N2A 112.6(9) . . ?
C17A C16A C15A 117.8(10) . . ?
C16A C17A C18A 121.9(10) . . ?
C17A C18A C19A 118.6(10) . . ?
C17A C18A C21A 120.7(10) . . ?
C19A C18A C21A 120.7(10) . . ?
C18A C19A C20A 122.3(9) . . ?
C15A C20A Ru1A 116.2(7) . . ?
C19A C20A Ru1A 128.0(7) . . ?
C19A C20A C15A 115.8(9) . . ?
C1B Ru1B I1B 90.8(3) . . ?
C2B Ru1B I1B 111.7(3) . . ?
C2B Ru1B C1B 34.6(4) . . ?
C2B Ru1B C6B 64.6(4) . . ?
C3B Ru1B I1B 147.9(3) . . ?
C3B Ru1B C1B 66.1(4) . . ?
C3B Ru1B C2B 37.6(4) . . ?
C3B Ru1B C4B 37.7(3) . . ?
C3B Ru1B C5B 67.1(4) . . ?
C3B Ru1B C6B 79.0(4) . . ?
C4B Ru1B I1B 162.9(2) . . ?
C4B Ru1B C1B 79.5(4) . . ?
C4B Ru1B C2B 67.3(4) . . ?
C4B Ru1B C5B 37.9(4) . . ?
C4B Ru1B C6B 67.6(4) . . ?
C5B Ru1B I1B 125.1(3) . . ?
C5B Ru1B C1B 66.1(4) . . ?
C5B Ru1B C2B 77.0(4) . . ?
C5B Ru1B C6B 36.4(4) . . ?
C6B Ru1B I1B 96.2(3) . . ?
C6B Ru1B C1B 37.2(4) . . ?
C11B Ru1B I1B 85.2(3) . . ?
C11B Ru1B C1B 131.1(4) . . ?
C11B Ru1B C2B 103.8(4) . . ?
C11B Ru1B C3B 93.5(4) . . ?
C11B Ru1B C4B 111.8(3) . . ?
C11B Ru1B C5B 147.7(4) . . ?
C11B Ru1B C6B 168.1(4) . . ?
C11B Ru1B C20B 76.9(4) . . ?
C20B Ru1B I1B 87.2(3) . . ?
C20B Ru1B C1B 151.6(4) . . ?
C20B Ru1B C2B 161.1(4) . . ?
C20B Ru1B C3B 123.8(4) . . ?
C20B Ru1B C4B 94.7(4) . . ?
C20B Ru1B C5B 92.2(4) . . ?
C20B Ru1B C6B 115.0(4) . . ?
C11B N1B C12B 126.4(8) . . ?
C11B N1B C13B 109.6(9) . . ?
C13B N1B C12B 124.0(9) . . ?
C11B N2B C14B 111.0(9) . . ?
C11B N2B C15B 117.0(8) . . ?
C14B N2B C15B 132.0(9) . . ?
C2B C1B Ru1B 71.5(6) . . ?
C2B C1B C6B 119.1(9) . . ?
C2B C1B C7B 123.2(10) . . ?
C6B C1B Ru1B 70.3(5) . . ?
C6B C1B C7B 117.7(9) . . ?
C7B C1B Ru1B 132.3(8) . . ?
C1B C2B Ru1B 73.9(6) . . ?
C1B C2B C3B 122.1(9) . . ?
C3B C2B Ru1B 67.8(5) . . ?
C2B C3B Ru1B 74.6(5) . . ?
C4B C3B Ru1B 71.6(5) . . ?
C4B C3B C2B 120.3(8) . . ?
C3B C4B Ru1B 70.6(5) . . ?
C3B C4B C5B 117.1(8) . . ?
C3B C4B C8B 121.8(8) . . ?
C5B C4B Ru1B 71.8(5) . . ?
C5B C4B C8B 121.1(9) . . ?
C8B C4B Ru1B 127.9(6) . . ?
C4B C5B Ru1B 70.3(5) . . ?
C6B C5B Ru1B 74.1(6) . . ?
C6B C5B C4B 122.5(9) . . ?
C1B C6B Ru1B 72.5(5) . . ?
C5B C6B Ru1B 69.5(5) . . ?
C5B C6B C1B 118.7(9) . . ?
C4B C8B C9B 110.1(8) . . ?
C4B C8B C10B 113.5(8) . . ?
C9B C8B C10B 110.3(8) . . ?
N1B C11B Ru1B 137.4(8) . . ?
N1B C11B N2B 105.3(8) . . ?
N2B C11B Ru1B 117.0(7) . . ?
C14B C13B N1B 108.5(9) . . ?
C13B C14B N2B 105.6(9) . . ?
N2B C15B C16B 124.6(9) . . ?
C20B C15B N2B 112.2(8) . . ?
C20B C15B C16B 123.2(10) . . ?
C17B C16B C15B 117.9(10) . . ?
C16B C17B C18B 122.2(11) . . ?
C17B C18B C19B 118.2(10) . . ?
C17B C18B C21B 122.0(10) . . ?
C19B C18B C21B 119.7(11) . . ?
C20B C19B C18B 122.3(10) . . ?
C15B C20B Ru1B 116.7(7) . . ?
C15B C20B C19B 116.1(9) . . ?
C19B C20B Ru1B 127.1(8) . . ?
C1C Ru1C I1C 91.2(2) . . ?
C2C Ru1C I1C 112.1(3) . . ?
C2C Ru1C C1C 35.4(3) . . ?
C3C Ru1C I1C 148.1(3) . . ?
C3C Ru1C C1C 66.5(3) . . ?
C3C Ru1C C2C 37.5(4) . . ?
C3C Ru1C C4C 38.3(3) . . ?
C3C Ru1C C5C 67.4(4) . . ?
C3C Ru1C C6C 78.4(4) . . ?
C4C Ru1C I1C 163.5(2) . . ?
C4C Ru1C C1C 80.0(3) . . ?
C4C Ru1C C2C 67.9(4) . . ?
C4C Ru1C C5C 38.0(3) . . ?
C4C Ru1C C6C 67.4(4) . . ?
C5C Ru1C I1C 125.5(3) . . ?
C5C Ru1C C1C 65.8(4) . . ?
C5C Ru1C C2C 77.5(4) . . ?
C5C Ru1C C6C 36.3(4) . . ?
C6C Ru1C I1C 97.3(3) . . ?
C6C Ru1C C1C 36.2(4) . . ?
C6C Ru1C C2C 64.3(4) . . ?
C11C Ru1C I1C 83.8(3) . . ?
C11C Ru1C C1C 132.8(4) . . ?
C11C Ru1C C2C 104.8(4) . . ?
C11C Ru1C C3C 94.7(4) . . ?
C11C Ru1C C4C 112.4(3) . . ?
C11C Ru1C C5C 148.1(4) . . ?
C11C Ru1C C6C 168.7(4) . . ?
C11C Ru1C C20C 76.7(4) . . ?
C20C Ru1C I1C 86.9(3) . . ?
C20C Ru1C C1C 150.1(4) . . ?
C20C Ru1C C2C 160.9(4) . . ?
C20C Ru1C C3C 123.8(4) . . ?
C20C Ru1C C4C 93.7(4) . . ?
C20C Ru1C C5C 91.2(4) . . ?
C20C Ru1C C6C 114.5(4) . . ?
C11C N1C C12C 126.0(8) . . ?
C11C N1C C13C 109.2(9) . . ?
C13C N1C C12C 124.8(9) . . ?
C11C N2C C14C 111.4(8) . . ?
C11C N2C C15C 115.4(8) . . ?
C14C N2C C15C 133.2(9) . . ?
C2C C1C Ru1C 71.2(5) . . ?
C2C C1C C6C 117.9(9) . . ?
C2C C1C C7C 121.5(10) . . ?
C6C C1C Ru1C 69.4(5) . . ?
C6C C1C C7C 120.6(9) . . ?
C7C C1C Ru1C 130.7(7) . . ?
C1C C2C Ru1C 73.4(5) . . ?
C1C C2C C3C 120.3(9) . . ?
C3C C2C Ru1C 66.6(5) . . ?
C2C C3C Ru1C 75.9(5) . . ?
C4C C3C Ru1C 71.4(5) . . ?
C4C C3C C2C 121.7(8) . . ?
C3C C4C Ru1C 70.2(5) . . ?
C3C C4C C5C 116.5(8) . . ?
C3C C4C C8C 123.0(8) . . ?
C5C C4C Ru1C 72.4(5) . . ?
C5C C4C C8C 120.5(8) . . ?
C8C C4C Ru1C 128.5(6) . . ?
C4C C5C Ru1C 69.6(5) . . ?
C6C C5C Ru1C 73.1(5) . . ?
C6C C5C C4C 121.0(9) . . ?
C1C C6C Ru1C 74.5(5) . . ?
C5C C6C Ru1C 70.6(5) . . ?
C5C C6C C1C 122.4(10) . . ?
C4C C8C C9C 110.0(9) . . ?
C10C C8C C4C 112.9(8) . . ?
C10C C8C C9C 111.7(10) . . ?
N1C C11C Ru1C 136.9(7) . . ?
N1C C11C N2C 104.6(8) . . ?
N2C C11C Ru1C 118.4(7) . . ?
C14C C13C N1C 108.1(9) . . ?
C13C C14C N2C 106.6(9) . . ?
C16C C15C N2C 122.6(9) . . ?
C16C C15C C20C 124.4(10) . . ?
C20C C15C N2C 113.0(9) . . ?
C15C C16C C17C 118.2(9) . . ?
C18C C17C C16C 119.9(10) . . ?
C17C C18C C19C 119.3(10) . . ?
C17C C18C C21C 120.2(10) . . ?
C19C C18C C21C 120.5(10) . . ?
C20C C19C C18C 123.1(10) . . ?
C15C C20C Ru1C 116.4(7) . . ?
C19C C20C Ru1C 128.5(7) . . ?
C19C C20C C15C 115.0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.098
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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_chen-wzq-169
_database_code_depnum_ccdc_archive 'CCDC 1923220'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2019-06-16 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 I N3 O2 Ru, C D Cl3'
_chemical_formula_sum            'C21 H22 Cl3 D I N3 O2 Ru'
_chemical_formula_weight         684.75
_chemical_melting_point          502.05-503.35
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'
D D 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'
H H 0.0000 0.0000 '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'
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      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                   7.7867(2)
_cell_length_b                   11.3713(2)
_cell_length_c                   14.9139(3)
_cell_angle_alpha                69.440(2)
_cell_angle_beta                 86.519(2)
_cell_angle_gamma                76.073(2)
_cell_volume                     1199.68(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      74.0980
_cell_measurement_theta_min      4.3180
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    18.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_preparation       hadd
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12444
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.218
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9951
_diffrn_measured_fraction_theta_max 0.9593
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  29.00   0.50    0.50    --    0.00 -57.00  90.00  234
  2  ω    -14.00  28.00   0.50    0.50    --    0.00 -57.00-180.00   84
  3  ω    -79.00 -35.00   0.50    0.50    --    0.00 -57.00   0.00   88
  4  ω     -1.00  82.00   0.50    0.50    --    0.00  38.00  60.00  166
  5  ω    -83.00 -57.00   0.50    0.50    --    0.00 -57.00-180.00   52
  6  ω     10.00 132.00   0.50    0.50    --   95.80 -30.00 150.00  244
  7  ω     49.00 133.00   0.50    0.50    --   95.80 -82.00  60.00  168
  8  ω     63.00  89.00   0.50    0.50    --   95.80  30.00   0.00   52
  9  ω     76.00 154.00   0.50    0.50    --   95.80  30.00 150.00  156
 10  ω     11.00  44.00   0.50    0.50    --   95.80 -82.00  60.00   66
 11  ω     44.00  78.00   0.50    0.50    --   95.80 -82.00   0.00   68
 12  ω     81.00 106.00   0.50    0.50    --   95.80 -82.00   0.00   50
 13  ω     92.00 118.00   0.50    0.50    --   95.80 -82.00 120.00   52
 14  ω      8.00  34.00   0.50    0.50    --   95.80 -45.00 -60.00   52
 15  ω     10.00 121.00   0.50    0.50    --   95.80 -82.00-120.00  222
 16  ω     94.00 185.00   0.50    0.50    --   95.80  30.00 120.00  182
 17  ω     62.00 111.00   0.50    0.50    --   95.80 -45.00 -60.00   98
 18  ω    100.00 174.00   0.50    0.50    --   95.80  30.00   0.00  148
 19  ω     92.00 132.00   0.50    0.50    --   95.80 -82.00 -60.00   80
 20  ω     96.00 122.00   0.50    0.50    --   95.80  61.00-180.00   52
 21  ω     32.00 125.00   0.50    0.50    --   95.80 -61.00-120.00  186
 22  ω     11.00 120.00   0.50    0.50    --   95.80 -61.00  60.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0078696000
_diffrn_orient_matrix_UB_12      -0.1336930000
_diffrn_orient_matrix_UB_13      0.0771172000
_diffrn_orient_matrix_UB_21      -0.0997694000
_diffrn_orient_matrix_UB_22      0.0653985000
_diffrn_orient_matrix_UB_23      0.0688781000
_diffrn_orient_matrix_UB_31      -0.1776590000
_diffrn_orient_matrix_UB_32      -0.0025465000
_diffrn_orient_matrix_UB_33      -0.0385825000
_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 (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4309
_reflns_number_total             4681
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.086
_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)+(0.0417P)²+2.2171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0879
_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. Uiso/Uaniso restraints and constraints
Uanis(I1A) = Uanis(I1)
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C21(D21)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C16(H16), C18(H18),
 C19(H19)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.52003(5) 0.63612(3) 0.71904(2) 0.02222(11) Uani 0.9832(12) 1 d . . P A 1
Ru1 Ru 0.27291(4) 0.49551(3) 0.74437(2) 0.01823(10) Uani 1 1 d . . . . .
O1 O 0.8362(7) -0.0500(4) 0.9895(3) 0.0744(16) Uani 1 1 d . . . . .
O2 O 0.8186(5) 0.0415(3) 0.8376(2) 0.0343(7) Uani 1 1 d . . . . .
N1 N 0.0862(5) 0.6466(3) 0.8782(3) 0.0246(7) Uani 1 1 d . . . . .
N2 N 0.2818(5) 0.4713(3) 0.9463(2) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.7762(6) 0.0410(4) 0.9186(3) 0.0339(9) Uani 1 1 d . . . . .
C1 C 0.1184(6) 0.3657(4) 0.7307(3) 0.0240(9) Uani 1 1 d . . . . .
C2 C 0.2679(6) 0.3552(4) 0.6726(3) 0.0246(9) Uani 1 1 d . . . . .
H2 H 0.3442 0.2728 0.6816 0.029 Uiso 1 1 calc R . . . .
C3 C 0.3045(6) 0.4646(4) 0.6021(3) 0.0227(8) Uani 1 1 d . . . . .
H3 H 0.4079 0.4556 0.5655 0.027 Uiso 1 1 calc R . . . .
C4 C 0.1896(6) 0.5903(4) 0.5838(3) 0.0206(8) Uani 1 1 d . . . . .
C5 C 0.0372(5) 0.6006(4) 0.6384(3) 0.0225(8) Uani 1 1 d . . . . .
H5 H -0.0457 0.6814 0.6248 0.027 Uiso 1 1 calc R . . . .
C6 C 0.0068(6) 0.4900(4) 0.7139(3) 0.0251(9) Uani 1 1 d . . . . .
H6 H -0.0910 0.4998 0.7541 0.030 Uiso 1 1 calc R . . . .
C7 C 0.0774(7) 0.2492(5) 0.8082(3) 0.0352(11) Uani 1 1 d . . . . .
H7A H 0.1881 0.1895 0.8387 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.0133 0.2057 0.7800 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.0041 0.2769 0.8562 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.2338(6) 0.7044(4) 0.5043(3) 0.0249(9) Uani 1 1 d . . . . .
H8 H 0.3650 0.6934 0.5059 0.030 Uiso 1 1 calc R . . . .
C9 C 0.1482(6) 0.8346(4) 0.5149(3) 0.0290(10) Uani 1 1 d . . . . .
H9A H 0.0201 0.8541 0.5036 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.1975 0.9023 0.4680 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.1722 0.8307 0.5797 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.1822(7) 0.7005(4) 0.4081(3) 0.0308(10) Uani 1 1 d . . . . .
H10A H 0.2455 0.6185 0.4015 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.2138 0.7723 0.3558 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.0544 0.7084 0.4053 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.6480(6) 0.1524(4) 0.9292(3) 0.0283(10) Uani 1 1 d . . . . .
C12 C 0.6160(6) 0.1601(4) 1.0194(3) 0.0316(10) Uani 1 1 d . . . . .
H12 H 0.6758 0.0934 1.0743 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4959(6) 0.2663(4) 1.0286(3) 0.0287(9) Uani 1 1 d . . . . .
H13 H 0.4738 0.2753 1.0895 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4084(6) 0.3594(4) 0.9465(3) 0.0243(9) Uani 1 1 d . . . . .
C15 C 0.4338(5) 0.3529(4) 0.8538(3) 0.0211(8) Uani 1 1 d . . . . .
C16 C 0.5607(6) 0.2469(4) 0.8467(3) 0.0258(9) Uani 1 1 d . . . . .
H16 H 0.5877 0.2389 0.7858 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1994(6) 0.5485(4) 0.8591(3) 0.0243(9) Uani 1 1 d . . . . .
C18 C 0.2222(6) 0.5227(4) 1.0177(3) 0.0283(10) Uani 1 1 d . . . . .
H18 H 0.2598 0.4878 1.0832 0.034 Uiso 1 1 calc R . . . .
C19 C 0.0999(6) 0.6325(5) 0.9743(3) 0.0313(10) Uani 1 1 d . . . . .
H19 H 0.0345 0.6901 1.0041 0.038 Uiso 1 1 calc R . . . .
C20 C -0.0386(6) 0.7508(4) 0.8099(4) 0.0317(10) Uani 1 1 d . . . . .
H20A H 0.0153 0.7755 0.7469 0.047 Uiso 1 1 calc GR . . . .
H20B H -0.0698 0.8253 0.8313 0.047 Uiso 1 1 calc GR . . . .
H20C H -0.1456 0.7219 0.8053 0.047 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.56470(16) 0.00014(11) 0.71173(9) 0.0374(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19457(16) 0.00176(11) 0.70317(9) 0.0354(3) Uani 1 1 d . . . . .
Cl3 Cl 0.36677(15) 0.13494(10) 0.53209(8) 0.0318(2) Uani 1 1 d . . . . .
C21 C 0.3936(6) 0.0001(4) 0.6401(3) 0.0288(10) Uani 1 1 d . . . . .
D21 D 0.4262 -0.0806 0.6240 0.035 Uiso 1 1 calc R . . . .
I1A I 0.597(3) 0.592(2) 0.7141(12) 0.02222(11) Uani 0.0168(12) 1 d . . 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
I1 Ru1 2.7149(4) . ?
Ru1 C1 2.183(4) . ?
Ru1 C2 2.220(4) . ?
Ru1 C3 2.259(4) . ?
Ru1 C4 2.314(4) . ?
Ru1 C5 2.295(4) . ?
Ru1 C6 2.168(4) . ?
Ru1 C15 2.067(4) . ?
Ru1 C17 2.015(5) . ?
Ru1 I1A 2.935(19) . ?
O1 N3 1.211(5) . ?
O2 N3 1.231(5) . ?
N1 C17 1.349(5) . ?
N1 C19 1.394(6) . ?
N1 C20 1.451(6) . ?
N2 C14 1.409(6) . ?
N2 C17 1.379(5) . ?
N2 C18 1.392(5) . ?
N3 C11 1.463(6) . ?
C1 C2 1.415(6) . ?
C1 C6 1.416(6) . ?
C1 C7 1.508(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(6) . ?
C4 C5 1.402(6) . ?
C4 C8 1.514(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.528(6) . ?
C8 C10 1.532(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.382(7) . ?
C11 C16 1.398(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C14 C15 1.411(6) . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.349(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 C21 1.758(5) . ?
Cl2 C21 1.763(5) . ?
Cl3 C21 1.772(5) . ?
C21 D21 1.0000 . ?

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 Ru1 I1 162.75(12) . . ?
C1 Ru1 C2 37.49(16) . . ?
C1 Ru1 C3 66.74(15) . . ?
C1 Ru1 C4 79.23(14) . . ?
C1 Ru1 C5 67.14(15) . . ?
C1 Ru1 I1A 151.2(5) . . ?
C2 Ru1 I1 125.37(12) . . ?
C2 Ru1 C3 36.31(15) . . ?
C2 Ru1 C4 65.95(14) . . ?
C2 Ru1 C5 77.39(15) . . ?
C2 Ru1 I1A 114.1(5) . . ?
C3 Ru1 I1 97.04(11) . . ?
C3 Ru1 C4 36.53(14) . . ?
C3 Ru1 C5 64.56(15) . . ?
C3 Ru1 I1A 90.4(4) . . ?
C4 Ru1 I1 91.12(10) . . ?
C4 Ru1 I1A 92.8(4) . . ?
C5 Ru1 I1 112.32(10) . . ?
C5 Ru1 C4 35.42(15) . . ?
C5 Ru1 I1A 119.9(4) . . ?
C6 Ru1 I1 148.05(12) . . ?
C6 Ru1 C1 37.97(16) . . ?
C6 Ru1 C2 67.04(17) . . ?
C6 Ru1 C3 78.10(16) . . ?
C6 Ru1 C4 66.05(15) . . ?
C6 Ru1 C5 37.03(15) . . ?
C6 Ru1 I1A 156.9(4) . . ?
C15 Ru1 I1 87.70(11) . . ?
C15 Ru1 C1 93.63(16) . . ?
C15 Ru1 C2 90.80(16) . . ?
C15 Ru1 C3 114.21(16) . . ?
C15 Ru1 C4 150.26(16) . . ?
C15 Ru1 C5 159.98(15) . . ?
C15 Ru1 C6 123.33(16) . . ?
C15 Ru1 I1A 79.6(4) . . ?
C17 Ru1 I1 86.14(11) . . ?
C17 Ru1 C1 110.93(16) . . ?
C17 Ru1 C2 146.05(16) . . ?
C17 Ru1 C3 168.50(16) . . ?
C17 Ru1 C4 132.71(16) . . ?
C17 Ru1 C5 104.00(16) . . ?
C17 Ru1 C6 93.34(17) . . ?
C17 Ru1 C15 76.87(17) . . ?
C17 Ru1 I1A 94.9(5) . . ?
C17 N1 C19 110.8(4) . . ?
C17 N1 C20 125.4(4) . . ?
C19 N1 C20 123.8(4) . . ?
C17 N2 C14 115.8(4) . . ?
C17 N2 C18 111.6(4) . . ?
C18 N2 C14 132.6(4) . . ?
O1 N3 O2 121.7(4) . . ?
O1 N3 C11 119.2(4) . . ?
O2 N3 C11 119.1(4) . . ?
C2 C1 Ru1 72.7(2) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C7 121.8(4) . . ?
C6 C1 Ru1 70.4(2) . . ?
C6 C1 C7 120.4(4) . . ?
C7 C1 Ru1 127.7(3) . . ?
Ru1 C2 H2 129.7 . . ?
C1 C2 Ru1 69.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 Ru1 73.4(2) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
Ru1 C3 H3 129.0 . . ?
C2 C3 Ru1 70.3(2) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(4) . . ?
C4 C3 Ru1 73.8(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 Ru1 69.6(2) . . ?
C3 C4 C8 118.9(4) . . ?
C5 C4 Ru1 71.5(2) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C8 123.0(4) . . ?
C8 C4 Ru1 132.3(3) . . ?
Ru1 C5 H5 133.5 . . ?
C4 C5 Ru1 73.1(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 Ru1 66.7(2) . . ?
C6 C5 H5 120.0 . . ?
Ru1 C6 H6 124.5 . . ?
C1 C6 Ru1 71.6(2) . . ?
C1 C6 C5 121.7(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 Ru1 76.3(2) . . ?
C5 C6 H6 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 107.7 . . ?
C4 C8 C9 113.6(4) . . ?
C4 C8 C10 108.6(3) . . ?
C9 C8 H8 107.7 . . ?
C9 C8 C10 111.4(4) . . ?
C10 C8 H8 107.7 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N3 119.5(4) . . ?
C12 C11 C16 122.5(4) . . ?
C16 C11 N3 118.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
N2 C14 C15 111.9(4) . . ?
C13 C14 N2 123.8(4) . . ?
C13 C14 C15 124.3(4) . . ?
C14 C15 Ru1 117.1(3) . . ?
C16 C15 Ru1 126.9(3) . . ?
C16 C15 C14 115.9(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
N1 C17 Ru1 137.7(3) . . ?
N1 C17 N2 104.1(4) . . ?
N2 C17 Ru1 118.2(3) . . ?
N2 C18 H18 127.3 . . ?
C19 C18 N2 105.4(4) . . ?
C19 C18 H18 127.3 . . ?
N1 C19 H19 126.0 . . ?
C18 C19 N1 108.1(4) . . ?
C18 C19 H19 126.0 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl1 C21 Cl2 110.2(3) . . ?
Cl1 C21 Cl3 110.2(2) . . ?
Cl1 C21 D21 108.6 . . ?
Cl2 C21 Cl3 110.6(2) . . ?
Cl2 C21 D21 108.6 . . ?
Cl3 C21 D21 108.6 . . ?

_shelx_SHELXL_version_number     2014/7

_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 2.084
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CDCl3/n-pentane'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1911713'
loop_
_audit_author_name
_audit_author_address
'Baoyi Yu'
;Beijing University of Agriculture
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2019-03-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 I N2 Ru S'
_chemical_formula_sum            'C22 H23 I N2 Ru S'
_chemical_formula_weight         575.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.1584(3)
_cell_length_b                   12.5283(3)
_cell_length_c                   17.3543(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.9600(10)
_cell_angle_gamma                90
_cell_volume                     2112.58(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.6694.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4297
_reflns_number_total             4930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.025
_refine_diff_density_min         -2.997
_refine_diff_density_rms         0.867
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.082
_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)+(0.0065P)²+2.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0463
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99961(6) 0.00039(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C20(H20), C21(H21)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.44573(2) 0.66960(2) 0.37309(2) 0.02030(5) Uani 1 1 d . . . . .
Ru1 Ru 0.29222(2) 0.51088(2) 0.28548(2) 0.01138(5) Uani 1 1 d . . . . .
S1 S 0.20109(6) 0.72679(5) 0.06590(4) 0.01588(13) Uani 1 1 d . . . . .
N1 N 0.5529(2) 0.47437(16) 0.22640(12) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.3966(2) 0.58020(15) 0.15362(12) 0.0123(4) Uani 1 1 d . . . . .
C00B C 0.5006(2) 0.57870(18) 0.11643(14) 0.0126(5) Uani 1 1 d . . . . .
C1 C 0.2176(3) 0.4544(2) 0.39167(16) 0.0216(6) Uani 1 1 d . . . . .
C2 C 0.3242(3) 0.3848(2) 0.38434(16) 0.0214(6) Uani 1 1 d . . . . .
H2 H 0.4011 0.3714 0.4298 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3165(3) 0.33633(19) 0.31083(16) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.3878 0.2891 0.3075 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2045(2) 0.35561(19) 0.24059(15) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.0996(3) 0.42565(19) 0.24856(16) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.0248 0.4419 0.2026 0.019 Uiso 1 1 calc R . . . .
C6 C 0.1043(3) 0.4720(2) 0.32402(16) 0.0196(6) Uani 1 1 d . . . . .
H6 H 0.0301 0.5152 0.3286 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2274(4) 0.5080(2) 0.47092(18) 0.0349(7) Uani 1 1 d . . . . .
H7A H 0.3196 0.5384 0.4932 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.2103 0.4555 0.5087 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.1587 0.5651 0.4624 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.2004(3) 0.3025(2) 0.16178(16) 0.0208(6) Uani 1 1 d . . . . .
H8 H 0.2972 0.2955 0.1595 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1197(3) 0.3655(2) 0.08809(17) 0.0279(7) Uani 1 1 d . . . . .
H9A H 0.0224 0.3680 0.0863 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.1285 0.3307 0.0393 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.1561 0.4383 0.0912 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.1406(4) 0.1902(2) 0.1600(2) 0.0348(7) Uani 1 1 d . . . . .
H10A H 0.1932 0.1506 0.2077 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.1463 0.1529 0.1114 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.0442 0.1950 0.1596 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.4279(2) 0.51689(18) 0.22108(14) 0.0129(5) Uani 1 1 d . . . . .
C12 C 0.6001(2) 0.50968(19) 0.16292(15) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.7196(3) 0.4871(2) 0.14298(16) 0.0198(5) Uani 1 1 d . . . . .
H13 H 0.7864 0.4388 0.1739 0.024 Uiso 1 1 calc R . . . .
C14 C 0.7374(3) 0.5381(2) 0.07574(16) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.8186 0.5252 0.0606 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6379(3) 0.6084(2) 0.02990(16) 0.0199(5) Uani 1 1 d . . . . .
H15 H 0.6538 0.6427 -0.0154 0.024 Uiso 1 1 calc R . . . .
C16 C 0.5167(3) 0.6293(2) 0.04869(15) 0.0168(5) Uani 1 1 d . . . . .
H16 H 0.4484 0.6758 0.0169 0.020 Uiso 1 1 calc R . . . .
C17 C 0.6348(3) 0.4096(2) 0.29283(15) 0.0177(5) Uani 1 1 d . . . . .
H17A H 0.5926 0.4104 0.3369 0.027 Uiso 1 1 calc GR . . . .
H17B H 0.7282 0.4387 0.3119 0.027 Uiso 1 1 calc GR . . . .
H17C H 0.6387 0.3360 0.2744 0.027 Uiso 1 1 calc GR . . . .
C18 C 0.2748(2) 0.63868(18) 0.14246(14) 0.0126(5) Uani 1 1 d . . . . .
C19 C 0.2069(2) 0.62468(18) 0.19876(14) 0.0129(5) Uani 1 1 d . . . . .
C20 C 0.0874(2) 0.69173(19) 0.17807(15) 0.0166(5) Uani 1 1 d . . . . .
H20 H 0.0246 0.6951 0.2093 0.020 Uiso 1 1 calc R . . . .
C21 C 0.0716(3) 0.7501(2) 0.10985(15) 0.0192(5) Uani 1 1 d . . . . .
H21 H -0.0023 0.7983 0.0888 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ru1 2.7044(2) . ?
Ru1 C1 2.299(3) . ?
Ru1 C2 2.284(3) . ?
Ru1 C3 2.230(2) . ?
Ru1 C4 2.186(2) . ?
Ru1 C5 2.156(2) . ?
Ru1 C6 2.253(2) . ?
Ru1 C11 2.013(2) . ?
Ru1 C19 2.071(2) . ?
S1 C18 1.722(2) . ?
S1 C21 1.727(3) . ?
N1 C11 1.355(3) . ?
N1 C12 1.396(3) . ?
N1 C17 1.456(3) . ?
N2 C00B 1.390(3) . ?
N2 C11 1.373(3) . ?
N2 C18 1.402(3) . ?
C00B C12 1.394(3) . ?
C00B C16 1.387(3) . ?
C1 C2 1.425(4) . ?
C1 C6 1.401(4) . ?
C1 C7 1.507(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(3) . ?
C4 C5 1.418(3) . ?
C4 C8 1.510(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.523(4) . ?
C8 C10 1.529(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.361(3) . ?
C19 C20 1.434(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(4) . ?
C21 H21 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
C1 Ru1 I1 92.66(7) . . ?
C2 Ru1 I1 98.84(7) . . ?
C2 Ru1 C1 36.22(10) . . ?
C3 Ru1 I1 126.71(7) . . ?
C3 Ru1 C1 65.39(9) . . ?
C3 Ru1 C2 35.96(9) . . ?
C3 Ru1 C6 77.51(9) . . ?
C4 Ru1 I1 164.32(7) . . ?
C4 Ru1 C1 79.42(9) . . ?
C4 Ru1 C2 66.82(9) . . ?
C4 Ru1 C3 37.62(9) . . ?
C4 Ru1 C6 67.71(9) . . ?
C5 Ru1 I1 148.84(7) . . ?
C5 Ru1 C1 66.61(10) . . ?
C5 Ru1 C2 78.39(10) . . ?
C5 Ru1 C3 67.13(9) . . ?
C5 Ru1 C4 38.10(9) . . ?
C5 Ru1 C6 37.51(9) . . ?
C6 Ru1 I1 113.07(7) . . ?
C6 Ru1 C1 35.84(10) . . ?
C6 Ru1 C2 64.83(10) . . ?
C11 Ru1 I1 84.76(7) . . ?
C11 Ru1 C1 153.59(10) . . ?
C11 Ru1 C2 118.18(10) . . ?
C11 Ru1 C3 95.28(9) . . ?
C11 Ru1 C4 96.28(9) . . ?
C11 Ru1 C5 124.23(9) . . ?
C11 Ru1 C6 161.74(10) . . ?
C11 Ru1 C19 77.28(9) . . ?
C19 Ru1 I1 87.29(6) . . ?
C19 Ru1 C1 128.94(10) . . ?
C19 Ru1 C2 163.66(10) . . ?
C19 Ru1 C3 144.81(9) . . ?
C19 Ru1 C4 108.24(9) . . ?
C19 Ru1 C5 88.51(9) . . ?
C19 Ru1 C6 98.83(10) . . ?
C18 S1 C21 89.03(12) . . ?
C11 N1 C12 110.6(2) . . ?
C11 N1 C17 125.5(2) . . ?
C12 N1 C17 123.6(2) . . ?
C00B N2 C18 134.7(2) . . ?
C11 N2 C00B 111.70(19) . . ?
C11 N2 C18 113.30(19) . . ?
N2 C00B C12 105.1(2) . . ?
C16 C00B N2 132.9(2) . . ?
C16 C00B C12 122.0(2) . . ?
C2 C1 Ru1 71.31(14) . . ?
C2 C1 C7 120.3(3) . . ?
C6 C1 Ru1 70.27(14) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 C7 120.9(3) . . ?
C7 C1 Ru1 130.14(19) . . ?
Ru1 C2 H2 130.5 . . ?
C1 C2 Ru1 72.47(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 Ru1 69.91(14) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
Ru1 C3 H3 129.8 . . ?
C2 C3 Ru1 74.13(15) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(2) . . ?
C4 C3 Ru1 69.53(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 Ru1 72.85(14) . . ?
C3 C4 C8 120.3(2) . . ?
C5 C4 Ru1 69.78(13) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C8 122.5(2) . . ?
C8 C4 Ru1 127.96(17) . . ?
Ru1 C5 H5 125.3 . . ?
C4 C5 Ru1 72.11(14) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
C6 C5 Ru1 74.94(15) . . ?
C6 C5 H5 119.4 . . ?
Ru1 C6 H6 131.6 . . ?
C1 C6 Ru1 73.89(15) . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 Ru1 67.54(13) . . ?
C5 C6 H6 119.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 107.9 . . ?
C4 C8 C9 113.5(2) . . ?
C4 C8 C10 109.3(2) . . ?
C9 C8 H8 107.9 . . ?
C9 C8 C10 110.3(2) . . ?
C10 C8 H8 107.9 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 Ru1 136.64(18) . . ?
N1 C11 N2 105.4(2) . . ?
N2 C11 Ru1 117.98(16) . . ?
C00B C12 N1 107.2(2) . . ?
C13 C12 N1 131.3(2) . . ?
C13 C12 C00B 121.5(2) . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.0(2) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C00B C16 C15 116.4(2) . . ?
C00B C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 S1 127.52(18) . . ?
C19 C18 S1 116.07(18) . . ?
C19 C18 N2 116.4(2) . . ?
C18 C19 Ru1 114.73(17) . . ?
C18 C19 C20 108.3(2) . . ?
C20 C19 Ru1 136.87(19) . . ?
C19 C20 H20 122.9 . . ?
C21 C20 C19 114.1(2) . . ?
C21 C20 H20 122.9 . . ?
S1 C21 H21 123.8 . . ?
C20 C21 S1 112.47(19) . . ?
C20 C21 H21 123.8 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99961(6)
2 0.00039(6)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CDCl3/pentane'
