# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pg-app-8-98_mo
_database_code_depnum_ccdc_archive 'CCDC 1536816'
loop_
_audit_author_name
_audit_author_address
'Professor Prasenjit Ghosh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-02-21
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Cl N3 O Ru'
_chemical_formula_sum            'C32 H38 Cl N3 O Ru'
_chemical_formula_weight         617.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H38 Cl1 N3 O1 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0361(6)
_cell_length_b                   30.505(2)
_cell_length_c                   10.5031(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.623(5)
_cell_angle_gamma                90
_cell_volume                     2889.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2990
_cell_measurement_theta_min      2.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14340
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  70.00   0.50   16.00    --  -20.00   0.00  36.00  266
  2  ω    -71.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  180
  3  ω    -49.00  -6.50   0.50   16.00    --  -20.00 -72.00-180.00   85
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0093416000
_diffrn_orient_matrix_UB_12      -0.0027351000
_diffrn_orient_matrix_UB_13      0.0660643000
_diffrn_orient_matrix_UB_21      0.0096220000
_diffrn_orient_matrix_UB_22      0.0228693000
_diffrn_orient_matrix_UB_23      0.0095210000
_diffrn_orient_matrix_UB_31      -0.0775029000
_diffrn_orient_matrix_UB_32      0.0031648000
_diffrn_orient_matrix_UB_33      -0.0112012000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             5067
_reflns_odcompleteness_completeness 89.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.02
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         1.101
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.061
_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)+(0.0600P)²+0.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C6(H6), C26(H26), C8(H8), C17(H17), C25(H25), C18(H18),
 C28(H28), C29(H29), C19(H19)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45173(5) 0.63175(2) 0.66953(4) 0.02496(18) Uani 1 1 d . . . . .
Cl1 Cl 0.49652(15) 0.68470(5) 0.84045(13) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.0067(4) 0.66692(13) 0.7651(4) 0.0377(10) Uani 1 1 d . . . . .
N1 N 0.4631(4) 0.70694(14) 0.4581(4) 0.0233(10) Uani 1 1 d . . . . .
N2 N 0.2847(4) 0.71406(14) 0.5810(4) 0.0238(10) Uani 1 1 d . . . . .
N3 N 0.2212(5) 0.63312(14) 0.7102(4) 0.0259(11) Uani 1 1 d . . . . .
C5 C 0.7322(6) 0.70805(19) 0.4649(5) 0.0275(13) Uani 1 1 d . . . . .
C9 C 0.5935(6) 0.67750(17) 0.2777(5) 0.0244(13) Uani 1 1 d . . . . .
C3 C 0.3890(6) 0.74527(19) 0.4209(6) 0.0292(14) Uani 1 1 d . . . . .
H3 H 0.4120 0.7643 0.3557 0.035 Uiso 1 1 calc R . . . .
C22 C 0.0356(6) 0.5932(2) 0.5149(6) 0.0409(16) Uani 1 1 d . . . . .
H22A H -0.0126 0.5730 0.4558 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.1279 0.6025 0.4832 0.061 Uiso 1 1 calc GR . . . .
H22C H -0.0271 0.6182 0.5246 0.061 Uiso 1 1 calc GR . . . .
C4 C 0.5979(5) 0.69606(17) 0.3992(5) 0.0237(12) Uani 1 1 d . . . . .
C2 C 0.2786(6) 0.74907(18) 0.4981(5) 0.0273(13) Uani 1 1 d . . . . .
H2 H 0.2091 0.7716 0.4963 0.033 Uiso 1 1 calc R . . . .
C6 C 0.8629(6) 0.6983(2) 0.4056(6) 0.0371(15) Uani 1 1 d . . . . .
H6 H 0.9533 0.7055 0.4477 0.044 Uiso 1 1 calc R . . . .
C14 C 0.1345(6) 0.66777(19) 0.7246(5) 0.0264(13) Uani 1 1 d . . . . .
C10 C 0.4484(6) 0.6680(2) 0.2005(5) 0.0396(16) Uani 1 1 d . . . . .
H10A H 0.3665 0.6736 0.2522 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.4466 0.6379 0.1741 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.4407 0.6866 0.1266 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.6297(6) 0.60783(19) 0.5524(6) 0.0329(14) Uani 1 1 d . . . . .
H26 H 0.6737 0.6224 0.4868 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0641(6) 0.57159(19) 0.6394(6) 0.0337(14) Uani 1 1 d . . . . .
C8 C 0.7280(6) 0.66845(19) 0.2252(5) 0.0340(15) Uani 1 1 d . . . . .
H8 H 0.7269 0.6551 0.1455 0.041 Uiso 1 1 calc R . . . .
C1 C 0.4003(5) 0.68695(18) 0.5580(5) 0.0227(12) Uani 1 1 d . . . . .
C27 C 0.5039(6) 0.58058(18) 0.5216(6) 0.0317(14) Uani 1 1 d . . . . .
C7 C 0.8634(6) 0.6786(2) 0.2878(6) 0.0379(16) Uani 1 1 d . . . . .
C13 C 0.1922(5) 0.71224(18) 0.6900(5) 0.0282(13) Uani 1 1 d . . . . .
H13A H 0.1080 0.7315 0.6727 0.034 Uiso 1 1 calc R . . . .
H13B H 0.2491 0.7239 0.7638 0.034 Uiso 1 1 calc R . . . .
C17 C 0.0036(7) 0.5310(2) 0.6652(7) 0.0497(18) Uani 1 1 d . . . . .
H17 H -0.0552 0.5170 0.6017 0.060 Uiso 1 1 calc R . . . .
C25 C 0.6893(7) 0.6134(2) 0.6778(6) 0.0411(16) Uani 1 1 d . . . . .
H25 H 0.7688 0.6323 0.6942 0.049 Uiso 1 1 calc R . . . .
C30 C 0.4511(8) 0.5721(2) 0.3841(6) 0.0438(17) Uani 1 1 d . . . . .
H30 H 0.4097 0.5992 0.3471 0.053 Uiso 1 1 calc R . . . .
C11 C 0.7361(7) 0.7309(2) 0.5906(6) 0.0434(17) Uani 1 1 d . . . . .
H11A H 0.6975 0.7601 0.5791 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.8366 0.7324 0.6260 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.6769 0.7150 0.6477 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.1494(6) 0.59225(19) 0.7380(5) 0.0309(14) Uani 1 1 d . . . . .
C18 C 0.0278(10) 0.5110(3) 0.7812(8) 0.075(3) Uani 1 1 d . . . . .
H18 H -0.0097 0.4830 0.7940 0.090 Uiso 1 1 calc R . . . .
C12 C 1.0071(7) 0.6693(2) 0.2270(7) 0.054(2) Uani 1 1 d . . . . .
H12A H 1.0846 0.6870 0.2668 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.9960 0.6760 0.1377 0.082 Uiso 1 1 calc GR . . . .
H12C H 1.0320 0.6389 0.2380 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.4371(7) 0.56190(19) 0.6259(6) 0.0402(16) Uani 1 1 d . . . . .
H28 H 0.3480 0.5469 0.6120 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1674(8) 0.5737(2) 0.8605(6) 0.0500(18) Uani 1 1 d . . . . .
C24 C 0.6288(9) 0.5901(2) 0.7806(6) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.2433(8) 0.5989(2) 0.9697(6) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.3259 0.6148 0.9397 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.2779 0.5789 1.0355 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.1743 0.6191 1.0034 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.5032(9) 0.5654(2) 0.7539(6) 0.0491(19) Uani 1 1 d . . . . .
H29 H 0.4602 0.5507 0.8198 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7060(12) 0.5950(3) 0.9144(7) 0.102(4) Uani 1 1 d . . . . .
H23A H 0.7014 0.6251 0.9409 0.153 Uiso 1 1 calc GR . . . .
H23B H 0.8078 0.5862 0.9124 0.153 Uiso 1 1 calc GR . . . .
H23C H 0.6570 0.5769 0.9734 0.153 Uiso 1 1 calc GR . . . .
C19 C 0.1081(10) 0.5322(2) 0.8796(8) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.1225 0.5186 0.9588 0.093 Uiso 1 1 calc R . . . .
C32 C 0.3361(11) 0.5378(4) 0.3747(10) 0.111(4) Uani 1 1 d . . . . .
H32A H 0.3696 0.5127 0.4233 0.167 Uiso 1 1 calc GR . . . .
H32B H 0.3170 0.5296 0.2870 0.167 Uiso 1 1 calc GR . . . .
H32C H 0.2467 0.5489 0.4077 0.167 Uiso 1 1 calc GR . . . .
C31 C 0.5815(11) 0.5578(3) 0.3084(9) 0.101(3) Uani 1 1 d . . . . .
H31A H 0.6555 0.5804 0.3120 0.152 Uiso 1 1 calc GR . . . .
H31B H 0.5476 0.5527 0.2212 0.152 Uiso 1 1 calc GR . . . .
H31C H 0.6234 0.5313 0.3444 0.152 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4299(14) . ?
Ru1 N3 2.153(4) . ?
Ru1 C26 2.210(6) . ?
Ru1 C1 2.087(5) . ?
Ru1 C27 2.273(6) . ?
Ru1 C25 2.215(6) . ?
Ru1 C28 2.182(6) . ?
Ru1 C24 2.302(6) . ?
Ru1 C29 2.246(6) . ?
O1 C14 1.256(6) . ?
N1 C3 1.391(7) . ?
N1 C4 1.440(7) . ?
N1 C1 1.367(6) . ?
N2 C2 1.377(7) . ?
N2 C1 1.366(6) . ?
N2 C13 1.460(7) . ?
N3 C14 1.330(7) . ?
N3 C15 1.443(7) . ?
C5 C4 1.406(7) . ?
C5 C6 1.401(8) . ?
C5 C11 1.492(8) . ?
C9 C4 1.395(7) . ?
C9 C10 1.525(7) . ?
C9 C8 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.329(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C16 1.472(8) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.376(8) . ?
C14 C13 1.506(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.429(8) . ?
C26 C25 1.401(8) . ?
C16 C17 1.387(8) . ?
C16 C15 1.401(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(8) . ?
C27 C30 1.514(8) . ?
C27 C28 1.405(8) . ?
C7 C12 1.509(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.430(10) . ?
C30 H30 0.9800 . ?
C30 C32 1.472(11) . ?
C30 C31 1.526(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 C20 1.406(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.440(9) . ?
C20 C21 1.510(8) . ?
C20 C19 1.395(9) . ?
C24 C29 1.376(10) . ?
C24 C23 1.536(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C29 H29 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 Cl1 87.64(12) . . ?
N3 Ru1 C26 149.79(19) . . ?
N3 Ru1 C27 113.20(19) . . ?
N3 Ru1 C25 160.8(2) . . ?
N3 Ru1 C28 90.8(2) . . ?
N3 Ru1 C24 124.1(2) . . ?
N3 Ru1 C29 96.8(2) . . ?
C26 Ru1 Cl1 122.53(16) . . ?
C26 Ru1 C27 37.1(2) . . ?
C26 Ru1 C25 36.9(2) . . ?
C26 Ru1 C24 66.0(2) . . ?
C26 Ru1 C29 77.4(2) . . ?
C1 Ru1 Cl1 84.22(15) . . ?
C1 Ru1 N3 84.94(19) . . ?
C1 Ru1 C26 95.6(2) . . ?
C1 Ru1 C27 102.6(2) . . ?
C1 Ru1 C25 114.0(2) . . ?
C1 Ru1 C28 131.4(2) . . ?
C1 Ru1 C24 148.5(3) . . ?
C1 Ru1 C29 169.0(2) . . ?
C27 Ru1 Cl1 158.37(15) . . ?
C27 Ru1 C24 78.5(2) . . ?
C25 Ru1 Cl1 91.35(17) . . ?
C25 Ru1 C27 67.1(2) . . ?
C25 Ru1 C24 36.8(2) . . ?
C25 Ru1 C29 65.2(3) . . ?
C28 Ru1 Cl1 144.04(18) . . ?
C28 Ru1 C26 66.2(2) . . ?
C28 Ru1 C27 36.7(2) . . ?
C28 Ru1 C25 78.9(2) . . ?
C28 Ru1 C24 66.3(2) . . ?
C28 Ru1 C29 37.9(2) . . ?
C24 Ru1 Cl1 85.08(18) . . ?
C29 Ru1 Cl1 106.66(19) . . ?
C29 Ru1 C27 66.7(2) . . ?
C29 Ru1 C24 35.2(2) . . ?
C3 N1 C4 118.6(5) . . ?
C1 N1 C3 112.0(5) . . ?
C1 N1 C4 129.1(4) . . ?
C2 N2 C13 121.6(4) . . ?
C1 N2 C2 110.9(4) . . ?
C1 N2 C13 126.7(4) . . ?
C14 N3 Ru1 128.5(4) . . ?
C14 N3 C15 112.8(5) . . ?
C15 N3 Ru1 118.4(3) . . ?
C4 C5 C11 121.8(5) . . ?
C6 C5 C4 116.9(5) . . ?
C6 C5 C11 121.3(5) . . ?
C4 C9 C10 122.5(5) . . ?
C8 C9 C4 117.8(5) . . ?
C8 C9 C10 119.6(5) . . ?
N1 C3 H3 127.2 . . ?
C2 C3 N1 105.5(5) . . ?
C2 C3 H3 127.2 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
C5 C4 N1 117.2(5) . . ?
C9 C4 N1 120.7(4) . . ?
C9 C4 C5 121.9(5) . . ?
N2 C2 H2 125.8 . . ?
C3 C2 N2 108.5(5) . . ?
C3 C2 H2 125.8 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(5) . . ?
C7 C6 H6 118.6 . . ?
O1 C14 N3 125.7(5) . . ?
O1 C14 C13 116.1(5) . . ?
N3 C14 C13 118.2(5) . . ?
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 . . ?
Ru1 C26 H26 127.9 . . ?
C27 C26 Ru1 73.8(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 Ru1 71.8(4) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(6) . . ?
C17 C16 C22 121.6(5) . . ?
C17 C16 C15 117.5(6) . . ?
C15 C16 C22 120.8(5) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.3(5) . . ?
C7 C8 H8 118.9 . . ?
N1 C1 Ru1 134.6(4) . . ?
N2 C1 Ru1 122.3(4) . . ?
N2 C1 N1 103.0(4) . . ?
C26 C27 Ru1 69.0(3) . . ?
C26 C27 C30 120.9(6) . . ?
C30 C27 Ru1 134.7(4) . . ?
C28 C27 Ru1 68.1(3) . . ?
C28 C27 C26 115.8(5) . . ?
C28 C27 C30 123.3(6) . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 C12 120.9(6) . . ?
C8 C7 C12 121.0(6) . . ?
N2 C13 C14 116.6(5) . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
Ru1 C25 H25 125.8 . . ?
C26 C25 Ru1 71.3(3) . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.5(6) . . ?
C24 C25 Ru1 74.9(4) . . ?
C24 C25 H25 119.7 . . ?
C27 C30 H30 108.8 . . ?
C27 C30 C31 109.8(6) . . ?
C32 C30 C27 111.4(7) . . ?
C32 C30 H30 108.8 . . ?
C32 C30 C31 109.1(7) . . ?
C31 C30 H30 108.8 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C15 N3 118.2(5) . . ?
C16 C15 C20 121.4(6) . . ?
C20 C15 N3 120.4(5) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ru1 C28 H28 123.7 . . ?
C27 C28 Ru1 75.2(3) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(6) . . ?
C29 C28 Ru1 73.4(3) . . ?
C29 C28 H28 119.2 . . ?
C15 C20 C21 120.7(6) . . ?
C19 C20 C15 118.3(6) . . ?
C19 C20 C21 120.9(6) . . ?
C25 C24 Ru1 68.3(3) . . ?
C25 C24 C23 118.0(7) . . ?
C29 C24 Ru1 70.2(4) . . ?
C29 C24 C25 117.9(6) . . ?
C29 C24 C23 124.1(8) . . ?
C23 C24 Ru1 132.1(5) . . ?
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 . . ?
Ru1 C29 H29 129.9 . . ?
C28 C29 Ru1 68.6(3) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 Ru1 74.6(4) . . ?
C24 C29 C28 121.3(6) . . ?
C24 C29 H29 119.4 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N3 C14 O1 -169.7(4) . . . . ?
Ru1 N3 C14 C13 10.2(7) . . . . ?
Ru1 N3 C15 C16 -98.5(5) . . . . ?
Ru1 N3 C15 C20 80.6(6) . . . . ?
Ru1 C26 C27 C30 130.4(5) . . . . ?
Ru1 C26 C27 C28 -51.1(4) . . . . ?
Ru1 C26 C25 C24 58.8(5) . . . . ?
Ru1 C27 C30 C32 -98.8(7) . . . . ?
Ru1 C27 C30 C31 140.2(6) . . . . ?
Ru1 C27 C28 C29 -59.4(5) . . . . ?
Ru1 C25 C24 C29 51.4(5) . . . . ?
Ru1 C25 C24 C23 -127.3(6) . . . . ?
Ru1 C28 C29 C24 -55.2(6) . . . . ?
Ru1 C24 C29 C28 52.5(5) . . . . ?
O1 C14 C13 N2 -144.5(5) . . . . ?
N1 C3 C2 N2 0.2(6) . . . . ?
N3 C14 C13 N2 35.6(7) . . . . ?
N3 C15 C20 C21 8.8(10) . . . . ?
N3 C15 C20 C19 -173.9(7) . . . . ?
C5 C6 C7 C8 0.6(9) . . . . ?
C5 C6 C7 C12 179.2(6) . . . . ?
C9 C8 C7 C6 0.0(9) . . . . ?
C9 C8 C7 C12 -178.7(6) . . . . ?
C3 N1 C4 C5 96.3(6) . . . . ?
C3 N1 C4 C9 -78.9(6) . . . . ?
C3 N1 C1 Ru1 -176.5(4) . . . . ?
C3 N1 C1 N2 0.2(5) . . . . ?
C22 C16 C17 C18 -179.1(7) . . . . ?
C22 C16 C15 N3 -6.3(8) . . . . ?
C22 C16 C15 C20 174.7(6) . . . . ?
C4 N1 C3 C2 -174.2(4) . . . . ?
C4 N1 C1 Ru1 -3.4(8) . . . . ?
C4 N1 C1 N2 173.4(5) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C4 C9 C8 C7 -2.2(8) . . . . ?
C2 N2 C1 Ru1 177.1(3) . . . . ?
C2 N2 C1 N1 -0.1(5) . . . . ?
C2 N2 C13 C14 144.0(5) . . . . ?
C6 C5 C4 N1 -178.5(5) . . . . ?
C6 C5 C4 C9 -3.4(8) . . . . ?
C14 N3 C15 C16 87.0(6) . . . . ?
C14 N3 C15 C20 -94.0(7) . . . . ?
C10 C9 C4 N1 0.4(8) . . . . ?
C10 C9 C4 C5 -174.5(5) . . . . ?
C10 C9 C8 C7 176.3(5) . . . . ?
C26 C27 C30 C32 170.9(6) . . . . ?
C26 C27 C30 C31 49.9(8) . . . . ?
C26 C27 C28 Ru1 51.6(4) . . . . ?
C26 C27 C28 C29 -7.8(8) . . . . ?
C26 C25 C24 Ru1 -57.0(5) . . . . ?
C26 C25 C24 C29 -5.6(9) . . . . ?
C26 C25 C24 C23 175.7(6) . . . . ?
C16 C17 C18 C19 3.6(13) . . . . ?
C16 C15 C20 C21 -172.3(6) . . . . ?
C16 C15 C20 C19 5.1(10) . . . . ?
C8 C9 C4 N1 178.9(5) . . . . ?
C8 C9 C4 C5 4.0(8) . . . . ?
C1 N1 C3 C2 -0.3(6) . . . . ?
C1 N1 C4 C5 -76.5(7) . . . . ?
C1 N1 C4 C9 108.3(6) . . . . ?
C1 N2 C2 C3 -0.1(6) . . . . ?
C1 N2 C13 C14 -46.9(7) . . . . ?
C27 C26 C25 Ru1 -56.2(5) . . . . ?
C27 C26 C25 C24 2.6(9) . . . . ?
C27 C28 C29 Ru1 60.2(5) . . . . ?
C27 C28 C29 C24 5.0(9) . . . . ?
C13 N2 C2 C3 170.6(5) . . . . ?
C13 N2 C1 Ru1 7.1(7) . . . . ?
C13 N2 C1 N1 -170.2(4) . . . . ?
C17 C16 C15 N3 176.0(5) . . . . ?
C17 C16 C15 C20 -3.0(9) . . . . ?
C17 C18 C19 C20 -1.3(14) . . . . ?
C25 C26 C27 Ru1 55.2(5) . . . . ?
C25 C26 C27 C30 -174.4(6) . . . . ?
C25 C26 C27 C28 4.1(8) . . . . ?
C25 C24 C29 Ru1 -50.5(5) . . . . ?
C25 C24 C29 C28 1.9(9) . . . . ?
C30 C27 C28 Ru1 -130.0(6) . . . . ?
C30 C27 C28 C29 170.6(6) . . . . ?
C11 C5 C4 N1 0.3(8) . . . . ?
C11 C5 C4 C9 175.4(5) . . . . ?
C11 C5 C6 C7 -177.7(6) . . . . ?
C15 N3 C14 O1 4.1(8) . . . . ?
C15 N3 C14 C13 -176.0(5) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C15 C20 C19 C18 -2.9(13) . . . . ?
C28 C27 C30 C32 -7.4(9) . . . . ?
C28 C27 C30 C31 -128.4(7) . . . . ?
C21 C20 C19 C18 174.5(8) . . . . ?
C23 C24 C29 Ru1 128.1(6) . . . . ?
C23 C24 C29 C28 -179.4(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.889
####################################################################### 
# 
# 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_pg-app-10-16-1_mo
_database_code_depnum_ccdc_archive 'CCDC 1822757'
loop_
_audit_author_name
_audit_author_address
'Professor Prasenjit Ghosh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2018-02-07
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 Cl N3 Ru, Cl, 2(H2 O)'
_chemical_formula_sum            'C27 H35 Cl2 N3 O2 Ru'
_chemical_formula_weight         605.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2367(3)
_cell_length_b                   9.1208(3)
_cell_length_c                   17.8719(5)
_cell_angle_alpha                93.836(2)
_cell_angle_beta                 93.825(2)
_cell_angle_gamma                97.623(3)
_cell_volume                     1323.90(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7464
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9600
_cell_measurement_theta_min      2.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11503
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3922
_reflns_number_total             4654
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1094
_refine_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.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.b Ternary CH refined with riding coordinates:
 C25(H25)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C2(H2), C24(H24), C7(H7), C21(H21),
 C8(H8), C23(H23), C6(H6), C20(H20), C3(H3)
2.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.53152(3) 0.38596(3) 0.73090(2) 0.01703(13) Uani 1 1 d . . . . .
Cl1 Cl 0.47074(12) 0.52652(11) 0.84099(5) 0.0255(2) Uani 1 1 d . . . . .
Cl2 Cl 0.83700(13) -0.12540(11) 0.60022(6) 0.0323(3) Uani 1 1 d . . . . .
O1 O 0.8319(4) 0.1228(3) 0.48878(17) 0.0320(7) Uani 1 1 d . . . . .
H1A H 0.823715 0.048305 0.515126 0.048 Uiso 1 1 d G . . . .
H1B H 0.918847 0.125681 0.465558 0.048 Uiso 1 1 d G . . . .
N3 N 0.3124(4) 0.4470(3) 0.68207(17) 0.0194(7) Uani 1 1 d . . . . .
N1 N 0.2439(4) 0.1463(3) 0.72038(17) 0.0175(7) Uani 1 1 d . . . . .
O2 O 0.4540(4) -0.0666(4) 0.61280(18) 0.0441(9) Uani 1 1 d . . . . .
H2A H 0.384312 -0.085241 0.574941 0.066 Uiso 1 1 d G . . . .
H2B H 0.538891 -0.106938 0.604343 0.066 Uiso 1 1 d G . . . .
N2 N 0.3866(4) 0.1206(3) 0.82226(17) 0.0215(7) Uani 1 1 d . . . . .
C17 C 0.3018(5) 0.5938(4) 0.6817(2) 0.0250(9) Uani 1 1 d . . . . .
H17 H 0.383136 0.660248 0.709125 0.030 Uiso 1 1 calc R . . . .
C1 C 0.3834(4) 0.2053(4) 0.7627(2) 0.0186(8) Uani 1 1 d . . . . .
C12 C 0.2005(5) 0.1890(4) 0.6454(2) 0.0227(9) Uani 1 1 d . . . . .
H12A H 0.095429 0.133318 0.626647 0.027 Uiso 1 1 calc R . . . .
H12B H 0.282062 0.162729 0.612051 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1778(5) 0.6490(4) 0.6433(2) 0.0257(9) Uani 1 1 d . . . . .
H16 H 0.174472 0.750637 0.644645 0.031 Uiso 1 1 calc R . . . .
C13 C 0.1898(4) 0.3517(4) 0.6436(2) 0.0166(8) Uani 1 1 d . . . . .
C4 C 0.5192(5) 0.1238(4) 0.8792(2) 0.0222(9) Uani 1 1 d . . . . .
C15 C 0.0568(5) 0.5505(5) 0.6020(2) 0.0265(9) Uani 1 1 d . . . . .
H15 H -0.027492 0.585142 0.574094 0.032 Uiso 1 1 calc R . . . .
C14 C 0.0631(5) 0.4012(4) 0.6030(2) 0.0230(9) Uani 1 1 d . . . . .
H14 H -0.018120 0.333614 0.576235 0.028 Uiso 1 1 calc R . . . .
C2 C 0.1637(5) 0.0264(4) 0.7520(2) 0.0260(9) Uani 1 1 d . . . . .
H2 H 0.066994 -0.032195 0.732744 0.031 Uiso 1 1 calc R . . . .
C24 C 0.6750(5) 0.5101(4) 0.6480(2) 0.0262(9) Uani 1 1 d . . . . .
H24 H 0.649324 0.584564 0.617971 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7793(6) 0.1306(5) 0.9844(2) 0.0385(12) Uani 1 1 d . . . . .
H7 H 0.869745 0.136657 1.019087 0.046 Uiso 1 1 calc R . . . .
C21 C 0.7619(5) 0.2896(5) 0.7376(2) 0.0260(9) Uani 1 1 d . . . . .
H21 H 0.793146 0.215051 0.766200 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7753(5) 0.0474(5) 0.9177(2) 0.0318(10) Uani 1 1 d . . . . .
H8 H 0.861881 -0.005435 0.908288 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7546(5) 0.5478(4) 0.7189(2) 0.0277(10) Uani 1 1 d . . . . .
H23 H 0.780641 0.647404 0.735777 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5148(5) 0.2027(4) 0.9488(2) 0.0275(10) Uani 1 1 d . . . . .
C6 C 0.6499(6) 0.2056(5) 1.0005(2) 0.0388(12) Uani 1 1 d . . . . .
H6 H 0.652668 0.259307 1.046729 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7974(5) 0.4371(5) 0.7667(2) 0.0276(10) Uani 1 1 d . . . . .
C11 C 0.3688(6) 0.2760(5) 0.9683(2) 0.0347(11) Uani 1 1 d . . . . .
H11A H 0.333660 0.328391 0.926627 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.398462 0.344481 1.011670 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.281036 0.201925 0.978924 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.6366(6) -0.0621(5) 0.7931(2) 0.0309(10) Uani 1 1 d . . . . .
H10A H 0.590841 -0.160489 0.803183 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.745161 -0.063538 0.776795 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.568502 -0.027076 0.754311 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.6322(5) 0.3587(4) 0.6207(2) 0.0216(9) Uani 1 1 d . . . . .
C20 C 0.6799(5) 0.2509(4) 0.6658(2) 0.0234(9) Uani 1 1 d . . . . .
H20 H 0.657266 0.151460 0.648302 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6450(5) 0.0398(4) 0.8636(2) 0.0242(9) Uani 1 1 d . . . . .
C3 C 0.2522(5) 0.0104(4) 0.8161(2) 0.0275(10) Uani 1 1 d . . . . .
H3 H 0.227887 -0.061043 0.849939 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5460(5) 0.3195(5) 0.5439(2) 0.0336(11) Uani 1 1 d . . . . .
H18A H 0.506678 0.215225 0.538217 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.621355 0.343795 0.506403 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.455008 0.374550 0.537943 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.8769(6) 0.4699(6) 0.8474(3) 0.0488(14) Uani 1 1 d . . . . .
H25 H 0.800785 0.422469 0.881233 0.059 Uiso 1 1 calc R . . . .
C27 C 0.9096(8) 0.6288(6) 0.8715(3) 0.0695(18) Uani 1 1 d . . . . .
H27A H 0.993856 0.676015 0.843111 0.104 Uiso 1 1 calc GR . . . .
H27B H 0.945298 0.641299 0.924050 0.104 Uiso 1 1 calc GR . . . .
H27C H 0.811041 0.672845 0.863107 0.104 Uiso 1 1 calc GR . . . .
C26 C 1.0362(7) 0.3995(7) 0.8549(3) 0.0716(19) Uani 1 1 d . . . . .
H26A H 1.012472 0.295045 0.840777 0.107 Uiso 1 1 calc GR . . . .
H26B H 1.082172 0.414843 0.906040 0.107 Uiso 1 1 calc GR . . . .
H26C H 1.113528 0.444712 0.822493 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3936(9) . ?
Ru1 N3 2.110(3) . ?
Ru1 C1 2.052(4) . ?
Ru1 C24 2.231(4) . ?
Ru1 C21 2.194(4) . ?
Ru1 C23 2.231(4) . ?
Ru1 C22 2.220(4) . ?
Ru1 C19 2.199(4) . ?
Ru1 C20 2.182(4) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8498 . ?
N3 C17 1.353(5) . ?
N3 C13 1.357(4) . ?
N1 C1 1.359(5) . ?
N1 C12 1.455(5) . ?
N1 C2 1.376(5) . ?
O2 H2A 0.8502 . ?
O2 H2B 0.8498 . ?
N2 C1 1.358(5) . ?
N2 C4 1.438(5) . ?
N2 C3 1.386(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.364(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.501(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(6) . ?
C13 C14 1.374(5) . ?
C4 C5 1.400(5) . ?
C4 C9 1.399(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(6) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.343(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(5) . ?
C24 C19 1.424(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(6) . ?
C7 C6 1.376(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(6) . ?
C21 C20 1.409(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.430(6) . ?
C5 C6 1.395(6) . ?
C5 C11 1.500(6) . ?
C6 H6 0.9300 . ?
C22 C25 1.536(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.507(5) . ?
C19 C20 1.393(5) . ?
C19 C18 1.501(5) . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C27 1.468(7) . ?
C25 C26 1.538(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 Cl1 84.85(8) . . ?
N3 Ru1 C24 90.16(14) . . ?
N3 Ru1 C21 158.27(14) . . ?
N3 Ru1 C23 114.00(14) . . ?
N3 Ru1 C22 150.97(15) . . ?
N3 Ru1 C19 92.06(13) . . ?
N3 Ru1 C20 120.84(13) . . ?
C1 Ru1 Cl1 89.28(10) . . ?
C1 Ru1 N3 85.17(13) . . ?
C1 Ru1 C24 153.03(15) . . ?
C1 Ru1 C21 96.92(15) . . ?
C1 Ru1 C23 160.77(16) . . ?
C1 Ru1 C22 123.30(16) . . ?
C1 Ru1 C19 116.03(14) . . ?
C1 Ru1 C20 93.55(14) . . ?
C24 Ru1 Cl1 116.79(10) . . ?
C21 Ru1 Cl1 116.74(11) . . ?
C21 Ru1 C24 78.16(15) . . ?
C21 Ru1 C23 65.96(15) . . ?
C21 Ru1 C22 36.86(15) . . ?
C21 Ru1 C19 67.52(15) . . ?
C23 Ru1 Cl1 90.93(10) . . ?
C23 Ru1 C24 36.25(14) . . ?
C22 Ru1 Cl1 89.61(11) . . ?
C22 Ru1 C24 67.07(15) . . ?
C22 Ru1 C23 37.48(15) . . ?
C19 Ru1 Cl1 154.20(11) . . ?
C19 Ru1 C24 37.48(14) . . ?
C19 Ru1 C23 66.95(14) . . ?
C19 Ru1 C22 80.74(14) . . ?
C20 Ru1 Cl1 154.29(11) . . ?
C20 Ru1 C24 66.26(15) . . ?
C20 Ru1 C21 37.56(14) . . ?
C20 Ru1 C23 78.21(15) . . ?
C20 Ru1 C22 67.57(15) . . ?
C20 Ru1 C19 37.07(14) . . ?
H1A O1 H1B 109.5 . . ?
C17 N3 Ru1 117.3(2) . . ?
C17 N3 C13 117.4(3) . . ?
C13 N3 Ru1 124.9(2) . . ?
C1 N1 C12 123.8(3) . . ?
C1 N1 C2 111.4(3) . . ?
C2 N1 C12 124.1(3) . . ?
H2A O2 H2B 109.5 . . ?
C1 N2 C4 126.9(3) . . ?
C1 N2 C3 110.7(3) . . ?
C3 N2 C4 121.7(3) . . ?
N3 C17 H17 118.4 . . ?
N3 C17 C16 123.3(4) . . ?
C16 C17 H17 118.4 . . ?
N1 C1 Ru1 121.1(3) . . ?
N2 C1 Ru1 134.7(3) . . ?
N2 C1 N1 104.2(3) . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 C13 112.9(3) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.6(4) . . ?
C15 C16 H16 120.7 . . ?
N3 C13 C12 117.2(3) . . ?
N3 C13 C14 121.8(4) . . ?
C14 C13 C12 121.0(3) . . ?
C5 C4 N2 119.8(4) . . ?
C9 C4 N2 117.7(3) . . ?
C9 C4 C5 122.4(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.7(4) . . ?
C3 C2 H2 126.6 . . ?
Ru1 C24 H24 131.3 . . ?
C23 C24 Ru1 71.9(2) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C19 120.7(4) . . ?
C19 C24 Ru1 70.0(2) . . ?
C19 C24 H24 119.7 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
Ru1 C21 H21 130.2 . . ?
C22 C21 Ru1 72.5(2) . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.6(4) . . ?
C20 C21 Ru1 70.7(2) . . ?
C20 C21 H21 119.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
Ru1 C23 H23 130.9 . . ?
C24 C23 Ru1 71.9(2) . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.5(4) . . ?
C22 C23 Ru1 70.8(2) . . ?
C22 C23 H23 119.2 . . ?
C4 C5 C11 121.7(4) . . ?
C6 C5 C4 116.9(4) . . ?
C6 C5 C11 121.3(4) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C21 C22 Ru1 70.6(2) . . ?
C21 C22 C23 117.0(4) . . ?
C21 C22 C25 118.6(4) . . ?
C23 C22 Ru1 71.7(2) . . ?
C23 C22 C25 124.4(4) . . ?
C25 C22 Ru1 127.4(3) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C24 C19 Ru1 72.5(2) . . ?
C24 C19 C18 120.1(4) . . ?
C20 C19 Ru1 70.8(2) . . ?
C20 C19 C24 117.9(3) . . ?
C20 C19 C18 121.9(4) . . ?
C18 C19 Ru1 130.3(3) . . ?
Ru1 C20 H20 129.3 . . ?
C21 C20 Ru1 71.7(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 Ru1 72.1(2) . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C4 C9 C10 122.0(4) . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C10 120.5(4) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C25 H25 107.7 . . ?
C22 C25 C26 109.6(4) . . ?
C27 C25 C22 113.6(5) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.3(4) . . ?
C26 C25 H25 107.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N3 C17 C16 170.8(3) . . . . ?
Ru1 N3 C13 C12 9.0(5) . . . . ?
Ru1 N3 C13 C14 -169.3(3) . . . . ?
Ru1 C24 C23 C22 52.7(3) . . . . ?
Ru1 C24 C19 C20 -56.2(3) . . . . ?
Ru1 C24 C19 C18 126.9(4) . . . . ?
Ru1 C21 C22 C23 -56.4(3) . . . . ?
Ru1 C21 C22 C25 122.8(4) . . . . ?
Ru1 C21 C20 C19 54.6(3) . . . . ?
Ru1 C23 C22 C21 55.8(3) . . . . ?
Ru1 C23 C22 C25 -123.3(4) . . . . ?
Ru1 C22 C25 C27 -93.9(5) . . . . ?
Ru1 C22 C25 C26 142.3(4) . . . . ?
Ru1 C19 C20 C21 -54.4(3) . . . . ?
N3 C17 C16 C15 -0.4(6) . . . . ?
N3 C13 C14 C15 -1.4(6) . . . . ?
N1 C12 C13 N3 45.2(5) . . . . ?
N1 C12 C13 C14 -136.5(4) . . . . ?
N1 C2 C3 N2 -0.6(4) . . . . ?
N2 C4 C5 C6 -177.8(3) . . . . ?
N2 C4 C5 C11 4.5(6) . . . . ?
N2 C4 C9 C8 177.9(3) . . . . ?
N2 C4 C9 C10 -5.5(6) . . . . ?
C17 N3 C13 C12 -178.9(3) . . . . ?
C17 N3 C13 C14 2.9(5) . . . . ?
C17 C16 C15 C14 1.8(6) . . . . ?
C1 N1 C12 C13 -57.9(5) . . . . ?
C1 N1 C2 C3 1.0(4) . . . . ?
C1 N2 C4 C5 99.0(5) . . . . ?
C1 N2 C4 C9 -84.4(5) . . . . ?
C1 N2 C3 C2 -0.1(4) . . . . ?
C12 N1 C1 Ru1 9.6(5) . . . . ?
C12 N1 C1 N2 -171.4(3) . . . . ?
C12 N1 C2 C3 171.4(3) . . . . ?
C12 C13 C14 C15 -179.7(4) . . . . ?
C16 C15 C14 C13 -1.0(6) . . . . ?
C13 N3 C17 C16 -2.0(6) . . . . ?
C4 N2 C1 Ru1 -9.8(6) . . . . ?
C4 N2 C1 N1 171.4(3) . . . . ?
C4 N2 C3 C2 -171.4(3) . . . . ?
C4 C5 C6 C7 -1.8(7) . . . . ?
C2 N1 C1 Ru1 -180.0(2) . . . . ?
C2 N1 C1 N2 -1.0(4) . . . . ?
C2 N1 C12 C13 132.9(4) . . . . ?
C24 C23 C22 Ru1 -53.2(3) . . . . ?
C24 C23 C22 C21 2.7(6) . . . . ?
C24 C23 C22 C25 -176.5(4) . . . . ?
C24 C19 C20 Ru1 57.0(3) . . . . ?
C24 C19 C20 C21 2.6(6) . . . . ?
C7 C8 C9 C4 1.5(6) . . . . ?
C7 C8 C9 C10 -175.1(4) . . . . ?
C21 C22 C25 C27 179.5(4) . . . . ?
C21 C22 C25 C26 55.7(6) . . . . ?
C8 C7 C6 C5 -2.0(7) . . . . ?
C23 C24 C19 Ru1 53.1(3) . . . . ?
C23 C24 C19 C20 -3.1(6) . . . . ?
C23 C24 C19 C18 180.0(4) . . . . ?
C23 C22 C25 C27 -1.4(7) . . . . ?
C23 C22 C25 C26 -125.2(5) . . . . ?
C5 C4 C9 C8 -5.6(6) . . . . ?
C5 C4 C9 C10 171.0(4) . . . . ?
C6 C7 C8 C9 2.2(7) . . . . ?
C22 C21 C20 Ru1 -54.0(4) . . . . ?
C22 C21 C20 C19 0.6(6) . . . . ?
C11 C5 C6 C7 175.9(4) . . . . ?
C19 C24 C23 Ru1 -52.2(3) . . . . ?
C19 C24 C23 C22 0.5(6) . . . . ?
C20 C21 C22 Ru1 53.2(3) . . . . ?
C20 C21 C22 C23 -3.2(6) . . . . ?
C20 C21 C22 C25 176.0(4) . . . . ?
C9 C4 C5 C6 5.7(6) . . . . ?
C9 C4 C5 C11 -172.0(4) . . . . ?
C3 N2 C1 Ru1 179.4(3) . . . . ?
C3 N2 C1 N1 0.7(4) . . . . ?
C3 N2 C4 C5 -91.2(5) . . . . ?
C3 N2 C4 C9 85.4(5) . . . . ?
C18 C19 C20 Ru1 -126.1(4) . . . . ?
C18 C19 C20 C21 179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pg-app-11-181-1_mo
_database_code_depnum_ccdc_archive 'CCDC 1936843'
loop_
_audit_author_name
_audit_author_address
'Prasenjit Ghosh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-14
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Cl N3 O Ru'
_chemical_formula_sum            'C32 H38 Cl N3 O Ru'
_chemical_formula_weight         617.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0275(3)
_cell_length_b                   13.1953(5)
_cell_length_c                   15.2588(6)
_cell_angle_alpha                103.407(3)
_cell_angle_beta                 104.358(3)
_cell_angle_gamma                102.686(3)
_cell_volume                     1455.78(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9790
_cell_measurement_theta_min      2.5200
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10904
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             5112
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.068
_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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C25(H25), C29(H29), C3(H3), C19(H19), C28(H28), C18(H18),
 C8(H8), C17(H17), C26(H26)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.56074(4) 0.81084(2) 0.29954(2) 0.01650(15) Uani 1 1 d . . . . .
Cl1 Cl 0.86512(13) 0.79760(8) 0.33511(8) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.4113(4) 0.5759(3) 0.3171(2) 0.0197(7) Uani 1 1 d . . . . .
O1 O 0.5230(4) 0.7727(2) 0.15348(19) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.4642(5) 0.6593(3) 0.0039(2) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.5187(4) 0.5756(3) 0.2020(2) 0.0191(7) Uani 1 1 d . . . . .
C5 C 0.5009(6) 0.6420(3) 0.4890(3) 0.0236(9) Uani 1 1 d . . . . .
C2 C 0.4601(6) 0.4681(3) 0.1982(3) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.465968 0.406527 0.153588 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3646(6) 0.6070(3) 0.4019(3) 0.0209(9) Uani 1 1 d . . . . .
C6 C 0.4553(6) 0.6769(3) 0.5704(3) 0.0263(10) Uani 1 1 d . . . . .
H6 H 0.546815 0.703472 0.630243 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4886(5) 0.6436(3) 0.2739(3) 0.0186(8) Uani 1 1 d . . . . .
C9 C 0.1854(6) 0.6009(3) 0.3950(3) 0.0243(9) Uani 1 1 d . . . . .
C25 C 0.4559(5) 0.8582(3) 0.4184(3) 0.0195(9) Uani 1 1 d . . . . .
H25 H 0.423008 0.820227 0.460214 0.023 Uiso 1 1 calc R . . . .
C15 C 0.3760(6) 0.7267(3) -0.0376(3) 0.0224(9) Uani 1 1 d . . . . .
C20 C 0.4759(6) 0.8218(3) -0.0488(3) 0.0269(10) Uani 1 1 d . . . . .
C29 C 0.6751(5) 0.9863(3) 0.3821(3) 0.0218(9) Uani 1 1 d . . . . .
H29 H 0.792882 1.034174 0.398664 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3927(6) 0.4680(3) 0.2705(3) 0.0250(9) Uani 1 1 d . . . . .
H3 H 0.341706 0.405765 0.286781 0.030 Uiso 1 1 calc R . . . .
C19 C 0.3817(7) 0.8826(4) -0.0940(3) 0.0312(10) Uani 1 1 d . . . . .
H19 H 0.447026 0.947626 -0.101535 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5254(5) 0.6860(3) 0.0943(3) 0.0178(8) Uani 1 1 d . . . . .
C16 C 0.1899(6) 0.6926(3) -0.0725(3) 0.0274(10) Uani 1 1 d . . . . .
C28 C 0.5470(6) 0.9771(3) 0.2985(3) 0.0210(9) Uani 1 1 d . . . . .
H28 H 0.577570 1.020068 0.259581 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6335(5) 0.9255(3) 0.4437(3) 0.0205(9) Uani 1 1 d . . . . .
C13 C 0.6094(5) 0.6087(3) 0.1359(3) 0.0203(9) Uani 1 1 d . . . . .
H13A H 0.597577 0.543553 0.084281 0.024 Uiso 1 1 calc R . . . .
H13B H 0.739113 0.644986 0.169868 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2784(6) 0.6739(3) 0.5669(3) 0.0294(10) Uani 1 1 d . . . . .
C23 C 0.7752(6) 0.9344(3) 0.5321(3) 0.0266(10) Uani 1 1 d . . . . .
H23A H 0.720948 0.893265 0.569005 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.829131 1.011145 0.570119 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.868487 0.904539 0.515181 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.6772(6) 0.8580(4) -0.0108(4) 0.0316(11) Uani 1 1 d . . . . .
H21A H 0.715351 0.870948 0.058004 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.723982 0.925577 -0.024719 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.723828 0.801309 -0.040879 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.1980(7) 0.8507(4) -0.1275(3) 0.0359(11) Uani 1 1 d . . . . .
H18 H 0.136823 0.893553 -0.157666 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0860(6) 0.5903(4) -0.0601(4) 0.0354(11) Uani 1 1 d . . . . .
H22A H 0.122147 0.528410 -0.090400 0.053 Uiso 1 1 calc GR . . . .
H22B H -0.043005 0.577562 -0.089490 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.111112 0.598180 0.007761 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.1476(6) 0.6349(4) 0.4793(3) 0.0299(11) Uani 1 1 d . . . . .
H8 H 0.026674 0.631111 0.476368 0.036 Uiso 1 1 calc R . . . .
C31 C 0.0796(6) 0.7884(4) 0.1391(3) 0.0341(11) Uani 1 1 d . . . . .
H31A H 0.002435 0.792729 0.179676 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.125320 0.725498 0.139850 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.009820 0.780250 0.073964 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.6908(5) 0.6429(4) 0.4947(3) 0.0269(10) Uani 1 1 d . . . . .
H11A H 0.694104 0.568134 0.469763 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.767901 0.673841 0.560960 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.734146 0.687176 0.456934 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.0417(6) 0.5599(4) 0.3006(3) 0.0317(11) Uani 1 1 d . . . . .
H10A H 0.079964 0.598000 0.257639 0.048 Uiso 1 1 calc GR . . . .
H10B H -0.069707 0.573445 0.308562 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.020629 0.481468 0.273643 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.2304(8) 0.7104(4) 0.6558(4) 0.0471(14) Uani 1 1 d . . . . .
H12A H 0.336545 0.728434 0.711360 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.134505 0.651532 0.658200 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.188709 0.774832 0.655880 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.1010(6) 0.7556(4) -0.1173(3) 0.0329(11) Uani 1 1 d . . . . .
H17 H -0.026722 0.733252 -0.141014 0.039 Uiso 1 1 calc R . . . .
C30 C 0.2372(6) 0.8924(3) 0.1760(3) 0.0252(9) Uani 1 1 d . . . . .
H30 H 0.303460 0.890509 0.128417 0.030 Uiso 1 1 calc R . . . .
C32 C 0.1695(7) 0.9939(4) 0.1849(4) 0.0413(12) Uani 1 1 d . . . . .
H32A H 0.092724 0.990149 0.122640 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.272631 1.059710 0.208266 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.100242 0.996384 0.229605 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.3247(6) 0.8459(3) 0.3318(3) 0.0217(9) Uani 1 1 d . . . . .
H26 H 0.206613 0.798487 0.315545 0.026 Uiso 1 1 calc R . . . .
C27 C 0.3690(5) 0.9036(3) 0.2699(3) 0.0191(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4226(10) . ?
Ru1 O1 2.095(3) . ?
Ru1 C1 2.069(4) . ?
Ru1 C25 2.202(4) . ?
Ru1 C29 2.221(4) . ?
Ru1 C28 2.224(4) . ?
Ru1 C24 2.213(4) . ?
Ru1 C26 2.188(4) . ?
Ru1 C27 2.193(4) . ?
N1 C4 1.430(5) . ?
N1 C1 1.362(5) . ?
N1 C3 1.392(5) . ?
O1 C14 1.291(4) . ?
N3 C15 1.418(5) . ?
N3 C14 1.277(5) . ?
N2 C2 1.375(5) . ?
N2 C1 1.355(5) . ?
N2 C13 1.473(5) . ?
C5 C4 1.396(6) . ?
C5 C6 1.386(6) . ?
C5 C11 1.503(6) . ?
C2 C3 1.343(6) . ?
C4 C9 1.398(6) . ?
C6 C7 1.400(6) . ?
C9 C8 1.391(6) . ?
C9 C10 1.497(6) . ?
C25 C24 1.408(6) . ?
C25 C26 1.420(6) . ?
C15 C20 1.405(6) . ?
C15 C16 1.385(6) . ?
C20 C19 1.398(6) . ?
C20 C21 1.497(6) . ?
C29 C28 1.386(6) . ?
C29 C24 1.423(6) . ?
C19 C18 1.367(7) . ?
C14 C13 1.512(5) . ?
C16 C22 1.502(6) . ?
C16 C17 1.397(6) . ?
C28 C27 1.435(6) . ?
C24 C23 1.495(6) . ?
C7 C8 1.379(7) . ?
C7 C12 1.503(6) . ?
C18 C17 1.388(6) . ?
C31 C30 1.525(6) . ?
C30 C32 1.543(6) . ?
C30 C27 1.509(6) . ?
C26 C27 1.406(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 Cl1 92.71(8) . . ?
O1 Ru1 C25 148.78(13) . . ?
O1 Ru1 C29 116.14(13) . . ?
O1 Ru1 C28 87.93(13) . . ?
O1 Ru1 C24 153.43(13) . . ?
O1 Ru1 C26 111.05(14) . . ?
O1 Ru1 C27 84.20(13) . . ?
C1 Ru1 Cl1 84.31(11) . . ?
C1 Ru1 O1 84.57(13) . . ?
C1 Ru1 C25 99.69(14) . . ?
C1 Ru1 C29 158.28(17) . . ?
C1 Ru1 C28 161.58(16) . . ?
C1 Ru1 C24 121.98(15) . . ?
C1 Ru1 C26 100.11(14) . . ?
C1 Ru1 C27 124.29(15) . . ?
C25 Ru1 Cl1 118.43(11) . . ?
C25 Ru1 C29 66.42(14) . . ?
C25 Ru1 C28 78.42(14) . . ?
C25 Ru1 C24 37.18(15) . . ?
C29 Ru1 Cl1 88.00(11) . . ?
C29 Ru1 C28 36.35(15) . . ?
C28 Ru1 Cl1 112.88(11) . . ?
C24 Ru1 Cl1 89.41(10) . . ?
C24 Ru1 C29 37.44(14) . . ?
C24 Ru1 C28 66.99(15) . . ?
C26 Ru1 Cl1 156.08(12) . . ?
C26 Ru1 C25 37.74(15) . . ?
C26 Ru1 C29 79.29(15) . . ?
C26 Ru1 C28 67.05(14) . . ?
C26 Ru1 C24 68.20(15) . . ?
C26 Ru1 C27 37.44(14) . . ?
C27 Ru1 Cl1 150.55(10) . . ?
C27 Ru1 C25 67.76(14) . . ?
C27 Ru1 C29 67.59(15) . . ?
C27 Ru1 C28 37.90(15) . . ?
C27 Ru1 C24 81.08(15) . . ?
C1 N1 C4 126.8(3) . . ?
C1 N1 C3 110.3(3) . . ?
C3 N1 C4 122.8(3) . . ?
C14 O1 Ru1 130.4(3) . . ?
C14 N3 C15 118.5(3) . . ?
C2 N2 C13 121.7(3) . . ?
C1 N2 C2 112.4(3) . . ?
C1 N2 C13 125.9(3) . . ?
C4 C5 C11 121.4(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C11 121.0(4) . . ?
C3 C2 N2 105.9(3) . . ?
C5 C4 N1 118.3(3) . . ?
C5 C4 C9 122.4(4) . . ?
C9 C4 N1 119.3(4) . . ?
C5 C6 C7 121.9(4) . . ?
N1 C1 Ru1 133.8(3) . . ?
N2 C1 Ru1 122.3(3) . . ?
N2 C1 N1 103.9(3) . . ?
C4 C9 C10 121.1(4) . . ?
C8 C9 C4 117.2(4) . . ?
C8 C9 C10 121.8(4) . . ?
C24 C25 Ru1 71.8(2) . . ?
C24 C25 C26 121.5(4) . . ?
C26 C25 Ru1 70.6(2) . . ?
C20 C15 N3 120.5(4) . . ?
C16 C15 N3 118.3(4) . . ?
C16 C15 C20 121.0(4) . . ?
C15 C20 C21 120.6(4) . . ?
C19 C20 C15 118.0(4) . . ?
C19 C20 C21 121.4(4) . . ?
C28 C29 Ru1 72.0(2) . . ?
C28 C29 C24 121.3(4) . . ?
C24 C29 Ru1 71.0(2) . . ?
C2 C3 N1 107.5(3) . . ?
C18 C19 C20 121.6(4) . . ?
O1 C14 C13 117.0(4) . . ?
N3 C14 O1 126.2(4) . . ?
N3 C14 C13 116.8(3) . . ?
C15 C16 C22 120.0(4) . . ?
C15 C16 C17 119.1(4) . . ?
C17 C16 C22 120.8(4) . . ?
C29 C28 Ru1 71.7(2) . . ?
C29 C28 C27 121.0(4) . . ?
C27 C28 Ru1 69.9(2) . . ?
C25 C24 Ru1 71.0(2) . . ?
C25 C24 C29 117.7(4) . . ?
C25 C24 C23 122.0(4) . . ?
C29 C24 Ru1 71.6(2) . . ?
C29 C24 C23 120.3(4) . . ?
C23 C24 Ru1 128.7(3) . . ?
N2 C13 C14 109.5(3) . . ?
C6 C7 C12 121.3(4) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C12 120.5(4) . . ?
C19 C18 C17 119.8(4) . . ?
C7 C8 C9 122.7(4) . . ?
C18 C17 C16 120.4(4) . . ?
C31 C30 C32 110.7(4) . . ?
C27 C30 C31 113.5(3) . . ?
C27 C30 C32 109.2(4) . . ?
C25 C26 Ru1 71.7(2) . . ?
C27 C26 Ru1 71.5(2) . . ?
C27 C26 C25 120.2(4) . . ?
C28 C27 Ru1 72.2(2) . . ?
C28 C27 C30 119.0(3) . . ?
C30 C27 Ru1 128.4(3) . . ?
C26 C27 Ru1 71.1(2) . . ?
C26 C27 C28 118.1(4) . . ?
C26 C27 C30 122.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pg-app-11-132-1-a_mo
_database_code_depnum_ccdc_archive 'CCDC 1882492'
loop_
_audit_author_name
_audit_author_address
'Professor Prasenjit Ghosh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Ag Cl N3'
_chemical_formula_sum            'C17 H17 Ag Cl N3'
_chemical_formula_weight         406.65
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8162(2)
_cell_length_b                   16.0104(3)
_cell_length_c                   10.8039(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.098(2)
_cell_angle_gamma                90
_cell_volume                     1697.95(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1480
_cell_measurement_theta_min      2.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19685
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4147
_reflns_number_total             4678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_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         0.669
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.054
_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)+(0.0273P)²+0.9785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C14(H14), C17(H17), C7(H7), C15(H15), C16(H16), C8(H8)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_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
Ag1 Ag 0.44458(2) 0.46656(2) 0.84548(2) 0.02376(5) Uani 1 1 d . . . . .
Cl1 Cl 0.51037(5) 0.60336(3) 0.90378(4) 0.02702(10) Uani 1 1 d . . . . .
N1 N 0.42118(16) 0.31341(9) 0.66872(14) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.24862(16) 0.32045(10) 0.78830(14) 0.0235(3) Uani 1 1 d . . . . .
N3 N -0.06632(18) 0.39894(11) 0.92227(17) 0.0314(4) Uani 1 1 d . . . . .
C2 C 0.3355(2) 0.24784(12) 0.63539(18) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.350579 0.208333 0.573808 0.032 Uiso 1 1 calc R . . . .
C1 C 0.36860(18) 0.35875(11) 0.76277(16) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.2268(2) 0.25320(12) 0.71014(18) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.151102 0.218304 0.709558 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5556(2) 0.37277(12) 0.50116(19) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.55215(19) 0.32926(11) 0.61272(18) 0.0242(4) Uani 1 1 d . . . . .
C13 C 0.0436(2) 0.40280(12) 0.84971(18) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.6822(3) 0.38495(15) 0.4460(2) 0.0454(6) Uani 1 1 d . . . . .
H6 H 0.688580 0.414213 0.371890 0.055 Uiso 1 1 calc R . . . .
C12 C 0.1580(2) 0.34494(13) 0.88832(18) 0.0276(4) Uani 1 1 d . . . . .
H12A H 0.211376 0.372273 0.952185 0.033 Uiso 1 1 calc R . . . .
H12B H 0.118648 0.294966 0.924289 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6680(2) 0.29818(13) 0.6709(2) 0.0338(5) Uani 1 1 d . . . . .
C14 C 0.0532(2) 0.45699(14) 0.7497(2) 0.0372(5) Uani 1 1 d . . . . .
H14 H 0.130563 0.457501 0.700091 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4279(3) 0.40546(15) 0.4414(2) 0.0409(5) Uani 1 1 d . . . . .
H11A H 0.378850 0.360028 0.404288 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.451473 0.445523 0.378917 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.371931 0.431701 0.502939 0.061 Uiso 1 1 calc GR . . . .
C17 C -0.1687(2) 0.45201(15) 0.8978(2) 0.0371(5) Uani 1 1 d . . . . .
H17 H -0.245044 0.450574 0.948617 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7982(3) 0.35363(17) 0.5013(3) 0.0539(8) Uani 1 1 d . . . . .
H7 H 0.882146 0.361593 0.463279 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6592(3) 0.25229(16) 0.7926(3) 0.0498(6) Uani 1 1 d . . . . .
H10A H 0.618506 0.287963 0.853640 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.749055 0.236650 0.819158 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.604513 0.203056 0.782474 0.075 Uiso 1 1 calc GR . . . .
C15 C -0.0549(3) 0.51033(16) 0.7253(3) 0.0474(6) Uani 1 1 d . . . . .
H15 H -0.051850 0.546801 0.658322 0.057 Uiso 1 1 calc R . . . .
C16 C -0.1671(2) 0.50837(16) 0.8019(3) 0.0435(6) Uani 1 1 d . . . . .
H16 H -0.240022 0.544397 0.788883 0.052 Uiso 1 1 calc R . . . .
C8 C 0.7922(2) 0.31087(16) 0.6115(3) 0.0487(7) Uani 1 1 d . . . . .
H8 H 0.871857 0.290190 0.646723 0.058 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
Ag1 Cl1 2.3684(5) . ?
Ag1 C1 2.0813(17) . ?
N1 C2 1.392(2) . ?
N1 C1 1.352(2) . ?
N1 C4 1.444(2) . ?
N2 C1 1.357(2) . ?
N2 C3 1.385(2) . ?
N2 C12 1.455(2) . ?
N3 C13 1.336(3) . ?
N3 C17 1.342(3) . ?
C2 C3 1.342(3) . ?
C5 C4 1.393(3) . ?
C5 C6 1.393(3) . ?
C5 C11 1.503(3) . ?
C4 C9 1.391(3) . ?
C13 C12 1.514(3) . ?
C13 C14 1.389(3) . ?
C6 C7 1.379(4) . ?
C9 C10 1.509(3) . ?
C9 C8 1.394(3) . ?
C14 C15 1.388(3) . ?
C17 C16 1.374(3) . ?
C7 C8 1.375(4) . ?
C15 C16 1.378(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 168.09(5) . . ?
C2 N1 C4 124.18(15) . . ?
C1 N1 C2 111.61(16) . . ?
C1 N1 C4 124.18(15) . . ?
C1 N2 C3 111.14(16) . . ?
C1 N2 C12 124.16(16) . . ?
C3 N2 C12 124.65(17) . . ?
C13 N3 C17 117.41(19) . . ?
C3 C2 N1 106.05(16) . . ?
N1 C1 Ag1 129.13(13) . . ?
N1 C1 N2 104.05(15) . . ?
N2 C1 Ag1 126.74(13) . . ?
C2 C3 N2 107.14(17) . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C11 121.63(19) . . ?
C6 C5 C11 120.8(2) . . ?
C5 C4 N1 118.26(18) . . ?
C9 C4 N1 118.40(18) . . ?
C9 C4 C5 123.31(19) . . ?
N3 C13 C12 114.17(17) . . ?
N3 C13 C14 122.77(19) . . ?
C14 C13 C12 123.04(18) . . ?
C7 C6 C5 120.0(2) . . ?
N2 C12 C13 114.49(16) . . ?
C4 C9 C10 121.3(2) . . ?
C4 C9 C8 117.0(2) . . ?
C8 C9 C10 121.6(2) . . ?
C15 C14 C13 118.6(2) . . ?
N3 C17 C16 123.7(2) . . ?
C8 C7 C6 121.3(2) . . ?
C16 C15 C14 118.9(2) . . ?
C17 C16 C15 118.6(2) . . ?
C7 C8 C9 120.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
