# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 2303589'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H39 Cl F N3 O2 P2 Ru'
_chemical_formula_sum            'C50 H39 Cl F N3 O2 P2 Ru'
_chemical_formula_weight         931.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5558(3)
_cell_length_b                   21.1187(7)
_cell_length_c                   19.2437(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.6440(10)
_cell_angle_gamma                90
_cell_volume                     4275.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1409 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.4
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            115966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.715
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST SC-XRD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7170
_reflns_number_total             8138
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.249
_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)+10.6181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_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 0.58517(3) 0.67476(2) 0.72144(2) 0.02502(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68215(11) 0.74978(5) 0.80476(6) 0.0437(3) Uani 1 1 d . . . . .
P1 P 0.50776(10) 0.61392(5) 0.81635(5) 0.0292(2) Uani 1 1 d . . . . .
P2 P 0.65962(10) 0.73531(5) 0.62686(5) 0.0280(2) Uani 1 1 d . . . . .
F1 F 1.0942(3) 0.38158(16) 0.6368(2) 0.0866(11) Uani 1 1 d . . . . .
O1 O 0.3568(3) 0.76152(16) 0.70576(19) 0.0542(9) Uani 1 1 d . . . . .
O2 O 0.8472(3) 0.62307(14) 0.76476(16) 0.0418(7) Uani 1 1 d . . . . .
N1 N 0.7450(3) 0.61659(15) 0.72631(16) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.6186(3) 0.55939(15) 0.64538(16) 0.0295(7) Uani 1 1 d . . . . .
N3 N 0.5327(3) 0.60230(14) 0.65416(16) 0.0261(7) Uani 1 1 d . . . . .
C1 C 0.4407(4) 0.72691(19) 0.7122(2) 0.0350(9) Uani 1 1 d . . . . .
C2 C 0.7318(4) 0.56659(18) 0.6827(2) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.8297(4) 0.51817(18) 0.6735(2) 0.0290(8) Uani 1 1 d . . . . .
C4 C 0.7936(4) 0.4562(2) 0.6588(2) 0.0378(10) Uani 1 1 d . . . . .
H4 H 0.707949 0.445522 0.657031 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8816(5) 0.4101(2) 0.6467(2) 0.0470(12) Uani 1 1 d . . . . .
H5 H 0.856243 0.368622 0.637042 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0062(5) 0.4267(2) 0.6492(3) 0.0508(12) Uani 1 1 d . . . . .
C7 C 1.0468(4) 0.4869(2) 0.6638(3) 0.0553(13) Uani 1 1 d . . . . .
H7 H 1.132729 0.496942 0.665173 0.066 Uiso 1 1 calc R U . . .
C8 C 0.9579(4) 0.5330(2) 0.6765(3) 0.0454(11) Uani 1 1 d . . . . .
H8 H 0.984470 0.574094 0.687103 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4160(4) 0.58898(18) 0.6122(2) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.3057(4) 0.6210(2) 0.6232(3) 0.0466(12) Uani 1 1 d . . . . .
H10 H 0.305991 0.651736 0.657803 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1940(4) 0.6075(2) 0.5828(3) 0.0540(13) Uani 1 1 d . . . . .
H11 H 0.120054 0.629485 0.590454 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1914(4) 0.5622(2) 0.5316(2) 0.0509(13) Uani 1 1 d . . . . .
H12 H 0.116619 0.553604 0.504260 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2996(5) 0.5301(3) 0.5215(3) 0.0591(14) Uani 1 1 d . . . . .
H13 H 0.298286 0.498895 0.487279 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4124(4) 0.5428(2) 0.5612(2) 0.0487(12) Uani 1 1 d . . . . .
H14 H 0.485597 0.520292 0.553422 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8301(4) 0.73607(19) 0.6160(2) 0.0340(9) Uani 1 1 d . . . . .
C16 C 0.8773(5) 0.7442(2) 0.5511(3) 0.0514(12) Uani 1 1 d . . . . .
H16 H 0.822198 0.742526 0.510887 0.062 Uiso 1 1 calc R U . . .
C17 C 1.0054(5) 0.7548(3) 0.5459(3) 0.0633(15) Uani 1 1 d . . . . .
H17 H 1.035916 0.760829 0.502379 0.076 Uiso 1 1 calc R U . . .
C18 C 1.0877(5) 0.7565(2) 0.6049(3) 0.0580(14) Uani 1 1 d . . . . .
H18 H 1.173633 0.764273 0.601404 0.070 Uiso 1 1 calc R U . . .
C19 C 1.0426(4) 0.7466(2) 0.6692(3) 0.0489(12) Uani 1 1 d . . . . .
H19 H 1.099035 0.746432 0.708939 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9145(4) 0.7370(2) 0.6753(2) 0.0398(10) Uani 1 1 d . . . . .
H20 H 0.884770 0.731165 0.719061 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6249(4) 0.82074(19) 0.6196(2) 0.0337(9) Uani 1 1 d . . . . .
C22 C 0.6492(5) 0.8522(2) 0.5582(2) 0.0459(11) Uani 1 1 d . . . . .
H22 H 0.679600 0.829391 0.521746 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6289(5) 0.9162(2) 0.5508(3) 0.0569(14) Uani 1 1 d . . . . .
H23 H 0.645826 0.936333 0.509563 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5842(5) 0.9503(2) 0.6039(3) 0.0580(14) Uani 1 1 d . . . . .
H24 H 0.569809 0.993591 0.598580 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5604(5) 0.9210(2) 0.6647(3) 0.0548(13) Uani 1 1 d . . . . .
H25 H 0.530000 0.944319 0.700789 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5815(4) 0.8561(2) 0.6729(2) 0.0424(11) Uani 1 1 d . . . . .
H26 H 0.566199 0.836624 0.714729 0.051 Uiso 1 1 calc R U . . .
C27 C 0.5830(4) 0.70618(19) 0.5444(2) 0.0356(10) Uani 1 1 d . . . . .
C28 C 0.4649(4) 0.7304(2) 0.5207(2) 0.0460(12) Uani 1 1 d . . . . .
H28 H 0.428286 0.762104 0.546016 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4015(6) 0.7080(3) 0.4602(3) 0.0665(17) Uani 1 1 d . . . . .
H29 H 0.322474 0.724713 0.445035 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4535(7) 0.6620(3) 0.4228(3) 0.074(2) Uani 1 1 d . . . . .
H30 H 0.411482 0.648234 0.381226 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5674(7) 0.6356(3) 0.4459(3) 0.0719(19) Uani 1 1 d . . . . .
H31 H 0.601276 0.603007 0.420655 0.086 Uiso 1 1 calc R U . . .
C32 C 0.6339(5) 0.6573(2) 0.5078(2) 0.0487(12) Uani 1 1 d . . . . .
H32 H 0.711064 0.639115 0.523738 0.058 Uiso 1 1 calc R U . . .
C33 C 0.4964(4) 0.52916(19) 0.7961(2) 0.0317(9) Uani 1 1 d . . . . .
C34 C 0.3994(4) 0.5052(2) 0.7504(2) 0.0406(10) Uani 1 1 d . . . . .
H34 H 0.336655 0.532282 0.731023 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3949(5) 0.4417(2) 0.7333(3) 0.0514(13) Uani 1 1 d . . . . .
H35 H 0.328502 0.426047 0.703488 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4895(5) 0.4014(2) 0.7608(3) 0.0565(14) Uani 1 1 d . . . . .
H36 H 0.487230 0.358630 0.749423 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5856(5) 0.4249(2) 0.8044(3) 0.0581(14) Uani 1 1 d . . . . .
H37 H 0.649529 0.397837 0.822578 0.070 Uiso 1 1 calc R U . . .
C38 C 0.5900(4) 0.4880(2) 0.8222(3) 0.0468(11) Uani 1 1 d . . . . .
H38 H 0.656809 0.503058 0.852193 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5968(4) 0.6120(2) 0.9024(2) 0.0383(10) Uani 1 1 d . . . . .
C40 C 0.7257(4) 0.6247(2) 0.9100(2) 0.0467(12) Uani 1 1 d . . . . .
H40 H 0.767378 0.638989 0.872168 0.056 Uiso 1 1 calc R U . . .
C41 C 0.7924(5) 0.6160(3) 0.9745(3) 0.0622(15) Uani 1 1 d . . . . .
H41 H 0.879138 0.624442 0.979547 0.075 Uiso 1 1 calc R U . . .
C42 C 0.7329(6) 0.5952(3) 1.0305(3) 0.0727(18) Uani 1 1 d . . . . .
H42 H 0.779122 0.589161 1.073176 0.087 Uiso 1 1 calc R U . . .
C43 C 0.6046(6) 0.5831(3) 1.0238(3) 0.0721(17) Uani 1 1 d . . . . .
H43 H 0.563660 0.569478 1.062090 0.086 Uiso 1 1 calc R U . . .
C44 C 0.5362(5) 0.5912(3) 0.9596(2) 0.0568(14) Uani 1 1 d . . . . .
H44 H 0.449462 0.582628 0.954949 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3495(4) 0.6393(2) 0.8375(2) 0.0390(10) Uani 1 1 d . . . . .
C46 C 0.2445(4) 0.6002(3) 0.8394(3) 0.0533(13) Uani 1 1 d . . . . .
H46 H 0.253112 0.556782 0.832968 0.064 Uiso 1 1 calc R U . . .
C47 C 0.1265(5) 0.6254(3) 0.8509(3) 0.0712(17) Uani 1 1 d . . . . .
H47 H 0.056082 0.598940 0.850420 0.085 Uiso 1 1 calc R U . . .
C48 C 0.1129(6) 0.6885(4) 0.8628(3) 0.076(2) Uani 1 1 d . . . . .
H48 H 0.033253 0.705175 0.869575 0.091 Uiso 1 1 calc R U . . .
C49 C 0.2171(6) 0.7271(3) 0.8648(3) 0.0701(18) Uani 1 1 d . . . . .
H49 H 0.208576 0.769918 0.874838 0.084 Uiso 1 1 calc R U . . .
C50 C 0.3349(5) 0.7032(2) 0.8519(2) 0.0492(12) Uani 1 1 d . . . . .
H50 H 0.404819 0.730123 0.852968 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4213(11) . ?
Ru1 P1 2.4283(11) . ?
Ru1 P2 2.4075(11) . ?
Ru1 N1 2.083(3) . ?
Ru1 N3 2.052(3) . ?
Ru1 C1 1.878(4) . ?
P1 C33 1.834(4) . ?
P1 C39 1.838(4) . ?
P1 C45 1.831(4) . ?
P2 C15 1.829(4) . ?
P2 C21 1.844(4) . ?
P2 C27 1.828(4) . ?
F1 C6 1.365(5) . ?
O1 C1 1.147(5) . ?
O2 N1 1.265(4) . ?
N1 C2 1.349(5) . ?
N2 N3 1.303(4) . ?
N2 C2 1.352(5) . ?
N3 C9 1.445(5) . ?
C2 C3 1.475(5) . ?
C3 C4 1.385(5) . ?
C3 C8 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(7) . ?
C6 C7 1.363(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C14 1.381(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(6) . ?
C15 C20 1.390(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(6) . ?
C21 C26 1.378(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(6) . ?
C27 C32 1.383(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.352(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.409(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(6) . ?
C33 C38 1.380(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.357(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(6) . ?
C39 C44 1.388(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(6) . ?
C45 C50 1.389(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.361(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(7) . ?
C50 H50 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
Cl1 Ru1 P1 89.89(4) . . ?
P2 Ru1 Cl1 90.39(4) . . ?
P2 Ru1 P1 179.39(4) . . ?
N1 Ru1 Cl1 93.36(9) . . ?
N1 Ru1 P1 88.55(9) . . ?
N1 Ru1 P2 91.98(9) . . ?
N3 Ru1 Cl1 169.75(9) . . ?
N3 Ru1 P1 89.41(9) . . ?
N3 Ru1 P2 90.41(9) . . ?
N3 Ru1 N1 76.40(12) . . ?
C1 Ru1 Cl1 88.59(13) . . ?
C1 Ru1 P1 93.50(13) . . ?
C1 Ru1 P2 85.96(13) . . ?
C1 Ru1 N1 177.17(16) . . ?
C1 Ru1 N3 101.66(15) . . ?
C33 P1 Ru1 112.15(13) . . ?
C33 P1 C39 100.96(19) . . ?
C39 P1 Ru1 120.73(15) . . ?
C45 P1 Ru1 112.37(14) . . ?
C45 P1 C33 106.7(2) . . ?
C45 P1 C39 102.4(2) . . ?
C15 P2 Ru1 118.39(13) . . ?
C15 P2 C21 100.03(18) . . ?
C21 P2 Ru1 120.14(14) . . ?
C27 P2 Ru1 109.19(13) . . ?
C27 P2 C15 105.9(2) . . ?
C27 P2 C21 101.06(18) . . ?
O2 N1 Ru1 127.7(2) . . ?
O2 N1 C2 119.3(3) . . ?
C2 N1 Ru1 113.0(2) . . ?
N3 N2 C2 116.6(3) . . ?
N2 N3 Ru1 116.4(2) . . ?
N2 N3 C9 111.3(3) . . ?
C9 N3 Ru1 132.3(3) . . ?
O1 C1 Ru1 176.2(4) . . ?
N1 C2 N2 117.4(3) . . ?
N1 C2 C3 125.4(3) . . ?
N2 C2 C3 117.1(3) . . ?
C4 C3 C2 119.7(4) . . ?
C8 C3 C2 122.0(4) . . ?
C8 C3 C4 118.3(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 F1 118.9(5) . . ?
C5 C6 C7 122.3(4) . . ?
C7 C6 F1 118.7(5) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 120.4(4) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 N3 120.8(4) . . ?
C10 C9 C14 118.7(4) . . ?
C14 C9 N3 120.5(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 P2 122.0(3) . . ?
C20 C15 P2 118.5(3) . . ?
C20 C15 C16 118.9(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P2 118.7(3) . . ?
C26 C21 P2 123.4(3) . . ?
C26 C21 C22 117.8(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 P2 118.9(3) . . ?
C32 C27 P2 122.0(4) . . ?
C32 C27 C28 118.9(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.1(5) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 P1 121.5(3) . . ?
C38 C33 P1 120.3(3) . . ?
C38 C33 C34 118.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(5) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P1 121.1(3) . . ?
C40 C39 C44 119.4(4) . . ?
C44 C39 P1 119.1(4) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(5) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(5) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.2(5) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 P1 125.2(4) . . ?
C46 C45 C50 118.2(4) . . ?
C50 C45 P1 116.6(4) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(5) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(6) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(5) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(6) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(5) . . ?
C49 C50 H50 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C33 C34 -75.0(4) . . . . ?
Ru1 P1 C33 C38 100.3(4) . . . . ?
Ru1 P1 C39 C40 -23.2(4) . . . . ?
Ru1 P1 C39 C44 163.5(3) . . . . ?
Ru1 P1 C45 C46 125.2(4) . . . . ?
Ru1 P1 C45 C50 -54.2(4) . . . . ?
Ru1 P2 C15 C16 151.3(3) . . . . ?
Ru1 P2 C15 C20 -37.4(4) . . . . ?
Ru1 P2 C21 C22 -168.8(3) . . . . ?
Ru1 P2 C21 C26 14.3(4) . . . . ?
Ru1 P2 C27 C28 86.2(3) . . . . ?
Ru1 P2 C27 C32 -88.5(4) . . . . ?
Ru1 N1 C2 N2 -3.0(4) . . . . ?
Ru1 N1 C2 C3 178.6(3) . . . . ?
Ru1 N3 C9 C10 -13.5(6) . . . . ?
Ru1 N3 C9 C14 168.0(3) . . . . ?
P1 C33 C34 C35 177.3(4) . . . . ?
P1 C33 C38 C37 -176.6(4) . . . . ?
P1 C39 C40 C41 -172.9(4) . . . . ?
P1 C39 C44 C43 173.3(4) . . . . ?
P1 C45 C46 C47 -175.1(4) . . . . ?
P1 C45 C50 C49 176.6(4) . . . . ?
P2 C15 C16 C17 169.5(4) . . . . ?
P2 C15 C20 C19 -170.8(3) . . . . ?
P2 C21 C22 C23 -177.9(4) . . . . ?
P2 C21 C26 C25 178.2(4) . . . . ?
P2 C27 C28 C29 -177.5(4) . . . . ?
P2 C27 C32 C31 177.6(4) . . . . ?
F1 C6 C7 C8 -179.9(5) . . . . ?
O2 N1 C2 N2 176.3(3) . . . . ?
O2 N1 C2 C3 -2.1(6) . . . . ?
N1 C2 C3 C4 146.7(4) . . . . ?
N1 C2 C3 C8 -35.7(6) . . . . ?
N2 N3 C9 C10 167.5(4) . . . . ?
N2 N3 C9 C14 -11.1(5) . . . . ?
N2 C2 C3 C4 -31.7(5) . . . . ?
N2 C2 C3 C8 145.8(4) . . . . ?
N3 N2 C2 N1 1.1(5) . . . . ?
N3 N2 C2 C3 179.7(3) . . . . ?
N3 C9 C10 C11 -179.6(4) . . . . ?
N3 C9 C14 C13 179.5(4) . . . . ?
C2 N2 N3 Ru1 1.4(4) . . . . ?
C2 N2 N3 C9 -179.4(3) . . . . ?
C2 C3 C4 C5 177.0(4) . . . . ?
C2 C3 C8 C7 -176.4(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C3 C8 C7 1.2(7) . . . . ?
C4 C5 C6 F1 -179.6(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C7 C8 C3 -0.9(8) . . . . ?
C8 C3 C4 C5 -0.6(6) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C9 C14 C13 0.9(7) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C9 0.0(8) . . . . ?
C14 C9 C10 C11 -1.0(7) . . . . ?
C15 P2 C21 C22 59.8(4) . . . . ?
C15 P2 C21 C26 -117.0(4) . . . . ?
C15 P2 C27 C28 -145.2(3) . . . . ?
C15 P2 C27 C32 40.0(4) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C16 C15 C20 C19 0.7(6) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C17 C18 C19 C20 -2.1(8) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C20 C15 C16 C17 -1.8(7) . . . . ?
C21 P2 C15 C16 -76.3(4) . . . . ?
C21 P2 C15 C20 95.0(4) . . . . ?
C21 P2 C27 C28 -41.3(4) . . . . ?
C21 P2 C27 C32 143.9(4) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C21 C26 C25 1.3(7) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C21 -0.9(7) . . . . ?
C26 C21 C22 C23 -0.9(7) . . . . ?
C27 P2 C15 C16 28.4(4) . . . . ?
C27 P2 C15 C20 -160.3(3) . . . . ?
C27 P2 C21 C22 -48.8(4) . . . . ?
C27 P2 C21 C26 134.4(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C27 C32 C31 2.8(6) . . . . ?
C28 C29 C30 C31 2.3(8) . . . . ?
C29 C30 C31 C32 -2.0(8) . . . . ?
C30 C31 C32 C27 -0.6(7) . . . . ?
C32 C27 C28 C29 -2.5(7) . . . . ?
C33 P1 C39 C40 101.0(4) . . . . ?
C33 P1 C39 C44 -72.3(4) . . . . ?
C33 P1 C45 C46 1.8(5) . . . . ?
C33 P1 C45 C50 -177.5(3) . . . . ?
C33 C34 C35 C36 -1.4(7) . . . . ?
C34 C33 C38 C37 -1.2(7) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C36 C37 C38 C33 0.1(8) . . . . ?
C38 C33 C34 C35 1.9(7) . . . . ?
C39 P1 C33 C34 155.2(4) . . . . ?
C39 P1 C33 C38 -29.6(4) . . . . ?
C39 P1 C45 C46 -103.8(4) . . . . ?
C39 P1 C45 C50 76.9(4) . . . . ?
C39 C40 C41 C42 -0.1(8) . . . . ?
C40 C39 C44 C43 -0.1(8) . . . . ?
C40 C41 C42 C43 -0.6(9) . . . . ?
C41 C42 C43 C44 1.0(10) . . . . ?
C42 C43 C44 C39 -0.6(9) . . . . ?
C44 C39 C40 C41 0.4(7) . . . . ?
C45 P1 C33 C34 48.5(4) . . . . ?
C45 P1 C33 C38 -136.3(4) . . . . ?
C45 P1 C39 C40 -149.0(4) . . . . ?
C45 P1 C39 C44 37.7(4) . . . . ?
C45 C46 C47 C48 -2.3(9) . . . . ?
C46 C45 C50 C49 -2.8(7) . . . . ?
C46 C47 C48 C49 -1.2(9) . . . . ?
C47 C48 C49 C50 2.7(9) . . . . ?
C48 C49 C50 C45 -0.6(8) . . . . ?
C50 C45 C46 C47 4.2(7) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with superglue'
_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_10t
_database_code_depnum_ccdc_archive 'CCDC 2303603'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2024-03-24 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H12 Cl N O'
_chemical_formula_sum            'C16 H12 Cl N O'
_chemical_formula_weight         269.72
_chemical_absolute_configuration ?
_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'

_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   6.2230(7)
_cell_length_b                   7.3093(8)
_cell_length_c                   28.660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1303.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1379 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.8711.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25743
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.261
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                2366
_reflns_number_total             2591
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+3.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2072
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H004), C11(H008), C5(H00B), C8(H00C), C2(H00D), C14(H00E), C12(H00F),
 C7(H00G), C6(H00I)
2.b Idealised Me refined as rotating group:
 C16(H00A,H00H,H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl01 Cl 0.8957(6) 0.7172(5) 0.70872(10) 0.0827(10) Uani 1 1 d . . . . .
O002 O 0.3324(10) 0.7427(9) 0.3002(2) 0.0511(17) Uani 1 1 d . . . . .
N003 N 0.5761(10) 0.7876(8) 0.5161(2) 0.0320(13) Uani 1 1 d . . . . .
C004 C 0.4080(11) 0.8357(9) 0.4255(2) 0.0298(15) Uani 1 1 d . . . . .
H004 H 0.3408 0.8947 0.4502 0.036 Uiso 1 1 calc R U . . .
C005 C 0.7004(11) 0.7408(9) 0.4804(2) 0.0267(15) Uani 1 1 d . . . . .
C006 C 0.8713(12) 0.7111(9) 0.5689(3) 0.0323(16) Uani 1 1 d . . . . .
C007 C 0.6594(12) 0.7747(9) 0.5599(3) 0.0301(15) Uani 1 1 d . . . . .
C008 C 0.6982(12) 0.6594(10) 0.3951(2) 0.0336(17) Uani 1 1 d . . . . .
H008 H 0.8285 0.5992 0.3991 0.040 Uiso 1 1 calc R U . . .
C009 C 0.4119(13) 0.7507(9) 0.3445(3) 0.0329(17) Uani 1 1 d . . . . .
C00A C 0.6040(11) 0.7451(9) 0.4332(3) 0.0292(16) Uani 1 1 d . . . . .
C00B C 0.5283(14) 0.8249(12) 0.5981(3) 0.045(2) Uani 1 1 d . . . . .
H00B H 0.3914 0.8711 0.5926 0.054 Uiso 1 1 calc R U . . .
C00C C 0.9188(12) 0.6862(10) 0.4866(3) 0.0377(18) Uani 1 1 d . . . . .
H00C H 1.0043 0.6608 0.4608 0.045 Uiso 1 1 calc R U . . .
C00D C 0.9385(15) 0.6930(11) 0.6158(3) 0.0407(18) Uani 1 1 d . . . . .
H00D H 1.0760 0.6504 0.6224 0.049 Uiso 1 1 calc R U . . .
C00E C 0.3126(12) 0.8391(10) 0.3818(3) 0.0351(17) Uani 1 1 d . . . . .
H00E H 0.1830 0.9001 0.3774 0.042 Uiso 1 1 calc R U . . .
C00F C 0.6052(13) 0.6606(11) 0.3518(3) 0.0390(19) Uani 1 1 d . . . . .
H00F H 0.6720 0.6007 0.3271 0.047 Uiso 1 1 calc R U . . .
C00G C 1.0010(12) 0.6717(9) 0.5301(3) 0.0335(16) Uani 1 1 d . . . . .
H00G H 1.1430 0.6357 0.5343 0.040 Uiso 1 1 calc R U . . .
C00H C 0.8056(17) 0.7367(13) 0.6508(3) 0.050(2) Uani 1 1 d . . . . .
C00I C 0.5991(16) 0.8069(13) 0.6428(3) 0.054(2) Uani 1 1 d . . . . .
H00I H 0.5118 0.8406 0.6677 0.065 Uiso 1 1 calc R U . . .
C00J C 0.1349(15) 0.8302(17) 0.2901(3) 0.066(3) Uani 1 1 d . . . . .
H00A H 0.0927 0.8023 0.2586 0.099 Uiso 1 1 calc R U . . .
H00H H 0.1514 0.9601 0.2934 0.099 Uiso 1 1 calc R U . . .
H00J H 0.0265 0.7875 0.3113 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00H 1.758(8) . ?
O002 C009 1.363(9) . ?
O002 C00J 1.415(11) . ?
N003 C005 1.327(9) . ?
N003 C007 1.361(10) . ?
C004 H004 0.9300 . ?
C004 C00A 1.405(10) . ?
C004 C00E 1.386(10) . ?
C005 C00A 1.479(11) . ?
C005 C00C 1.428(10) . ?
C006 C007 1.421(10) . ?
C006 C00D 1.414(11) . ?
C006 C00G 1.404(11) . ?
C007 C00B 1.414(11) . ?
C008 H008 0.9300 . ?
C008 C00A 1.390(10) . ?
C008 C00F 1.369(11) . ?
C009 C00E 1.394(11) . ?
C009 C00F 1.387(11) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.361(12) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.350(11) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.338(13) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H C00I 1.403(13) . ?
C00I H00I 0.9300 . ?
C00J H00A 0.9600 . ?
C00J H00H 0.9600 . ?
C00J H00J 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
C009 O002 C00J 119.1(7) . . ?
C005 N003 C007 118.1(6) . . ?
C00A C004 H004 119.2 . . ?
C00E C004 H004 119.2 . . ?
C00E C004 C00A 121.6(6) . . ?
N003 C005 C00A 117.6(6) . . ?
N003 C005 C00C 122.0(7) . . ?
C00C C005 C00A 120.4(7) . . ?
C007 C006 C00D 118.5(7) . . ?
C00G C006 C007 117.2(7) . . ?
C00G C006 C00D 124.3(7) . . ?
N003 C007 C006 122.9(6) . . ?
N003 C007 C00B 118.5(7) . . ?
C006 C007 C00B 118.7(7) . . ?
C00A C008 H008 118.9 . . ?
C00A C008 C00F 122.1(7) . . ?
C00F C008 H008 118.9 . . ?
O002 C009 C00E 125.0(7) . . ?
O002 C009 C00F 115.8(7) . . ?
C00F C009 C00E 119.2(7) . . ?
C004 C00A C005 120.5(6) . . ?
C008 C00A C004 117.0(7) . . ?
C008 C00A C005 122.6(7) . . ?
C007 C00B H00B 119.4 . . ?
C00I C00B C007 121.1(8) . . ?
C00I C00B H00B 119.4 . . ?
C005 C00C H00C 120.1 . . ?
C00G C00C C005 119.9(7) . . ?
C00G C00C H00C 120.1 . . ?
C006 C00D H00D 119.8 . . ?
C00H C00D C006 120.5(8) . . ?
C00H C00D H00D 119.8 . . ?
C004 C00E C009 119.6(7) . . ?
C004 C00E H00E 120.2 . . ?
C009 C00E H00E 120.2 . . ?
C008 C00F C009 120.4(7) . . ?
C008 C00F H00F 119.8 . . ?
C009 C00F H00F 119.8 . . ?
C006 C00G H00G 120.1 . . ?
C00C C00G C006 119.8(7) . . ?
C00C C00G H00G 120.1 . . ?
C00D C00H Cl01 119.4(8) . . ?
C00D C00H C00I 122.1(8) . . ?
C00I C00H Cl01 118.4(8) . . ?
C00B C00I C00H 119.0(8) . . ?
C00B C00I H00I 120.5 . . ?
C00H C00I H00I 120.5 . . ?
O002 C00J H00A 109.5 . . ?
O002 C00J H00H 109.5 . . ?
O002 C00J H00J 109.5 . . ?
H00A C00J H00H 109.5 . . ?
H00A C00J H00J 109.5 . . ?
H00H C00J H00J 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
Cl01 C00H C00I C00B 179.2(8) . . . . ?
O002 C009 C00E C004 179.1(6) . . . . ?
O002 C009 C00F C008 -179.6(7) . . . . ?
N003 C005 C00A C004 14.7(9) . . . . ?
N003 C005 C00A C008 -164.3(6) . . . . ?
N003 C005 C00C C00G 3.6(10) . . . . ?
N003 C007 C00B C00I 176.9(8) . . . . ?
C005 N003 C007 C006 -0.9(9) . . . . ?
C005 N003 C007 C00B 179.8(6) . . . . ?
C005 C00C C00G C006 -0.3(11) . . . . ?
C006 C007 C00B C00I -2.4(11) . . . . ?
C006 C00D C00H Cl01 -178.7(6) . . . . ?
C006 C00D C00H C00I -2.0(14) . . . . ?
C007 N003 C005 C00A 176.5(6) . . . . ?
C007 N003 C005 C00C -3.0(10) . . . . ?
C007 C006 C00D C00H -0.7(11) . . . . ?
C007 C006 C00G C00C -3.3(10) . . . . ?
C007 C00B C00I C00H -0.2(14) . . . . ?
C00A C004 C00E C009 0.2(11) . . . . ?
C00A C005 C00C C00G -175.8(7) . . . . ?
C00A C008 C00F C009 0.7(11) . . . . ?
C00C C005 C00A C004 -165.9(6) . . . . ?
C00C C005 C00A C008 15.1(10) . . . . ?
C00D C006 C007 N003 -176.5(7) . . . . ?
C00D C006 C007 C00B 2.8(9) . . . . ?
C00D C006 C00G C00C 177.3(7) . . . . ?
C00D C00H C00I C00B 2.5(15) . . . . ?
C00E C004 C00A C005 -178.9(6) . . . . ?
C00E C004 C00A C008 0.1(10) . . . . ?
C00E C009 C00F C008 -0.4(11) . . . . ?
C00F C008 C00A C004 -0.6(10) . . . . ?
C00F C008 C00A C005 178.5(7) . . . . ?
C00F C009 C00E C004 0.0(11) . . . . ?
C00G C006 C007 N003 4.0(9) . . . . ?
C00G C006 C007 C00B -176.7(7) . . . . ?
C00G C006 C00D C00H 178.8(8) . . . . ?
C00J O002 C009 C00E 0.4(11) . . . . ?
C00J O002 C009 C00F 179.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT340_10t                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01119 Ang.
RESPONSE: The crystal was poorly diffracting and did not diffracted
at higher Bragg angles. The crystal quality was poor and not improved on
multiple crystallization. 
;
# end Validation reply form
####################################################################### 
# 
# 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_10i
_database_code_depnum_ccdc_archive 'CCDC 2303602'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H10 Br N'
_chemical_formula_sum            'C15 H10 Br N'
_chemical_formula_weight         284.15
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9655(8)
_cell_length_b                   7.7095(5)
_cell_length_c                   12.0726(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.591(2)
_cell_angle_gamma                90
_cell_volume                     1186.19(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.871
_cell_measurement_theta_min      3.088
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    3.439
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.2195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1624 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.2942.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23252
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2033
_reflns_number_total             2411
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.086(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1621P)²+0.5257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2194
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H)
;
_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
Br01 Br 0.94001(4) 0.82075(8) 0.65981(5) 0.0768(4) Uani 1 1 d . . . . .
N002 N 0.4506(2) 0.6186(4) 0.6401(2) 0.0382(7) Uani 1 1 d . . . . .
C003 C 0.3513(3) 0.6319(4) 0.5781(3) 0.0384(8) Uani 1 1 d . . . . .
C004 C 0.6370(3) 0.6630(4) 0.6688(3) 0.0383(8) Uani 1 1 d . . . . .
C005 C 0.6493(3) 0.5659(5) 0.7678(3) 0.0442(9) Uani 1 1 d . . . . .
H005 H 0.5915 0.5129 0.7890 0.053 Uiso 1 1 calc R U . . .
C006 C 0.3298(3) 0.7165(5) 0.4718(3) 0.0421(9) Uani 1 1 d . . . . .
C007 C 0.5300(3) 0.6826(4) 0.5981(3) 0.0370(8) Uani 1 1 d . . . . .
C008 C 0.8346(4) 0.6262(5) 0.8044(4) 0.0503(10) Uani 1 1 d . . . . .
H008 H 0.9004 0.6165 0.8500 0.060 Uiso 1 1 calc R U . . .
C009 C 0.4169(4) 0.7809(5) 0.4289(3) 0.0473(9) Uani 1 1 d . . . . .
H009 H 0.4070 0.8348 0.3588 0.057 Uiso 1 1 calc R U . . .
C00A C 0.7479(4) 0.5485(5) 0.8346(3) 0.0491(10) Uani 1 1 d . . . . .
H00A H 0.7557 0.4837 0.9005 0.059 Uiso 1 1 calc R U . . .
C00B C 0.2255(4) 0.7269(6) 0.4147(3) 0.0521(10) Uani 1 1 d . . . . .
H00B H 0.2103 0.7823 0.3452 0.063 Uiso 1 1 calc R U . . .
C00C C 0.5146(3) 0.7636(5) 0.4903(3) 0.0468(9) Uani 1 1 d . . . . .
H00C H 0.5721 0.8047 0.4620 0.056 Uiso 1 1 calc R U . . .
C00D C 0.8212(3) 0.7184(5) 0.7051(4) 0.0487(9) Uani 1 1 d . . . . .
C00E C 0.2677(3) 0.5585(6) 0.6220(3) 0.0504(10) Uani 1 1 d . . . . .
H00E H 0.2809 0.5013 0.6910 0.060 Uiso 1 1 calc R U . . .
C00F C 0.7238(3) 0.7390(5) 0.6370(3) 0.0440(9) Uani 1 1 d . . . . .
H00F H 0.7168 0.8030 0.5708 0.053 Uiso 1 1 calc R U . . .
C00G C 0.1468(4) 0.6574(6) 0.4597(4) 0.0562(11) Uani 1 1 d . . . . .
H00G H 0.0780 0.6669 0.4212 0.067 Uiso 1 1 calc R U . . .
C00H C 0.1675(4) 0.5713(6) 0.5635(4) 0.0608(12) Uani 1 1 d . . . . .
H00H H 0.1126 0.5225 0.5928 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00D 1.899(4) . ?
N002 C003 1.369(5) . ?
N002 C007 1.324(5) . ?
C003 C006 1.421(5) . ?
C003 C00E 1.409(6) . ?
C004 C005 1.394(5) . ?
C004 C007 1.497(6) . ?
C004 C00F 1.384(6) . ?
C005 H005 0.9300 . ?
C005 C00A 1.387(6) . ?
C006 C009 1.417(6) . ?
C006 C00B 1.402(6) . ?
C007 C00C 1.424(5) . ?
C008 H008 0.9300 . ?
C008 C00A 1.380(7) . ?
C008 C00D 1.377(6) . ?
C009 H009 0.9300 . ?
C009 C00C 1.352(6) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9300 . ?
C00B C00G 1.352(7) . ?
C00C H00C 0.9300 . ?
C00D C00F 1.383(6) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.363(6) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00H 1.400(7) . ?
C00H H00H 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
C007 N002 C003 118.8(3) . . ?
N002 C003 C006 122.5(4) . . ?
N002 C003 C00E 118.4(3) . . ?
C00E C003 C006 119.2(4) . . ?
C005 C004 C007 119.4(4) . . ?
C00F C004 C005 119.6(4) . . ?
C00F C004 C007 121.0(3) . . ?
C004 C005 H005 120.1 . . ?
C00A C005 C004 119.9(4) . . ?
C00A C005 H005 120.1 . . ?
C009 C006 C003 117.0(4) . . ?
C00B C006 C003 118.8(4) . . ?
C00B C006 C009 124.2(4) . . ?
N002 C007 C004 116.7(3) . . ?
N002 C007 C00C 121.7(4) . . ?
C00C C007 C004 121.6(4) . . ?
C00A C008 H008 120.8 . . ?
C00D C008 H008 120.8 . . ?
C00D C008 C00A 118.4(4) . . ?
C006 C009 H009 120.2 . . ?
C00C C009 C006 119.7(3) . . ?
C00C C009 H009 120.2 . . ?
C005 C00A H00A 119.6 . . ?
C008 C00A C005 120.9(4) . . ?
C008 C00A H00A 119.6 . . ?
C006 C00B H00B 119.6 . . ?
C00G C00B C006 120.7(4) . . ?
C00G C00B H00B 119.6 . . ?
C007 C00C H00C 119.9 . . ?
C009 C00C C007 120.3(4) . . ?
C009 C00C H00C 119.9 . . ?
C008 C00D Br01 119.1(3) . . ?
C008 C00D C00F 122.2(4) . . ?
C00F C00D Br01 118.8(3) . . ?
C003 C00E H00E 119.9 . . ?
C00H C00E C003 120.1(4) . . ?
C00H C00E H00E 119.9 . . ?
C004 C00F H00F 120.4 . . ?
C00D C00F C004 119.1(4) . . ?
C00D C00F H00F 120.4 . . ?
C00B C00G H00G 119.6 . . ?
C00B C00G C00H 120.8(4) . . ?
C00H C00G H00G 119.6 . . ?
C00E C00H C00G 120.4(5) . . ?
C00E C00H H00H 119.8 . . ?
C00G C00H H00H 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C00D C00F C004 179.3(3) . . . . ?
N002 C003 C006 C009 2.8(5) . . . . ?
N002 C003 C006 C00B -178.9(3) . . . . ?
N002 C003 C00E C00H 179.1(4) . . . . ?
N002 C007 C00C C009 1.7(6) . . . . ?
C003 N002 C007 C004 -179.4(3) . . . . ?
C003 N002 C007 C00C -0.4(5) . . . . ?
C003 C006 C009 C00C -1.5(6) . . . . ?
C003 C006 C00B C00G -0.2(6) . . . . ?
C003 C00E C00H C00G -0.1(7) . . . . ?
C004 C005 C00A C008 0.0(6) . . . . ?
C004 C007 C00C C009 -179.4(3) . . . . ?
C005 C004 C007 N002 6.1(5) . . . . ?
C005 C004 C007 C00C -172.8(3) . . . . ?
C005 C004 C00F C00D -0.7(6) . . . . ?
C006 C003 C00E C00H -1.0(6) . . . . ?
C006 C009 C00C C007 -0.7(6) . . . . ?
C006 C00B C00G C00H -0.9(7) . . . . ?
C007 N002 C003 C006 -1.9(5) . . . . ?
C007 N002 C003 C00E 178.0(3) . . . . ?
C007 C004 C005 C00A -179.3(3) . . . . ?
C007 C004 C00F C00D 179.7(3) . . . . ?
C008 C00D C00F C004 -0.7(6) . . . . ?
C009 C006 C00B C00G 177.9(4) . . . . ?
C00A C008 C00D Br01 -178.2(3) . . . . ?
C00A C008 C00D C00F 1.8(6) . . . . ?
C00B C006 C009 C00C -179.6(4) . . . . ?
C00B C00G C00H C00E 1.0(7) . . . . ?
C00D C008 C00A C005 -1.3(6) . . . . ?
C00E C003 C006 C009 -177.1(3) . . . . ?
C00E C003 C006 C00B 1.2(5) . . . . ?
C00F C004 C005 C00A 1.1(6) . . . . ?
C00F C004 C007 N002 -174.2(3) . . . . ?
C00F C004 C007 C00C 6.8(5) . . . . ?

_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_1a
_database_code_depnum_ccdc_archive 'CCDC 2303590'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2024-03-24 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C50 H40 Cl N3 O2 P2 Ru'
_chemical_formula_sum            'C50 H40 Cl N3 O2 P2 Ru'
_chemical_formula_weight         913.359
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   11.0288(4)
_cell_length_b                   16.7801(6)
_cell_length_c                   12.7714(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.194(1)
_cell_angle_gamma                90
_cell_volume                     2172.50(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.98
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8717.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             934.685
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41211
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type  'Bruker D8 QUEST SC-XRD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                11805
_reflns_number_total             12639
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6280
_refine_diff_density_min         -0.6673
_refine_diff_density_rms         0.0598
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.017(7)
_refine_ls_d_res_high            0.7097
_refine_ls_d_res_low             8.6769
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    96
_refine_ls_number_parameters     539
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.0222
_refine_ls_shift/su_max          0.0084
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.3874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0736
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C5, C6, C7, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C4, C8, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C3 \\sim C4 \\sim C8 \\sim C13: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C3 \\sim C4 \\sim C8 \\sim C14: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C56) = Uanis(C55) = Uanis(C9) = Uanis(C53)
Uanis(C51) = Uanis(C46)
Uanis(C11) = Uanis(C24)
Uanis(C54) = Uanis(C25)
4. Others
 Sof(C56)=Sof(H56)=Sof(C54)=Sof(H54)=Sof(C52)=Sof(H52)=Sof(C55)=Sof(H55)=
 Sof(C53)=Sof(H53)=Sof(C51)=1-FVAR(1)
 Sof(C9)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C11)=
 Sof(H11)=Sof(C10)=Sof(H10)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C13(H13), C12(H12),
 C11(H11), C10(H10), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C56(H56), C54(H54), C52(H52), C55(H55), C53(H53)
5.b Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C1 C 0.4027(2) 0.52386(12) 0.57674(18) 0.0334(5) Uani 1.000000 . . . .
C2 C 0.7521(3) 0.40582(17) 0.8698(2) 0.0465(6) Uani 1.000000 . . . .
C3 C 0.8666(3) 0.3702(2) 0.9645(3) 0.0617(8) Uani 1.000000 . U . .
C4 C 0.8867(4) 0.2883(2) 0.9659(3) 0.0762(9) Uani 1.000000 . U . .
H4 H 0.8332(4) 0.2568(2) 0.9055(3) 0.0914(11) Uiso 1.000000 R . . .
C5 C 0.9905(5) 0.2530(3) 1.0615(4) 0.0906(11) Uani 1.000000 . U . .
H5 H 1.0042(5) 0.1982(3) 1.0645(4) 0.1088(14) Uiso 1.000000 R . . .
C6 C 1.0673(5) 0.2997(3) 1.1463(5) 0.1052(14) Uani 1.000000 . U . .
H6 H 1.1356(5) 0.2759(3) 1.2067(5) 0.1262(17) Uiso 1.000000 R . . .
C7 C 1.0520(5) 0.3801(3) 1.1498(4) 0.1021(14) Uani 1.000000 . U . .
H7 H 1.1066(5) 0.4102(3) 1.2114(4) 0.1225(17) Uiso 1.000000 R . . .
C8 C 0.9494(4) 0.4160(3) 1.0558(3) 0.0787(10) Uani 1.000000 . U . .
H8 H 0.9373(4) 0.4709(3) 1.0551(3) 0.0944(12) Uiso 1.000000 R . . .
C9 C 0.4217(2) 0.34485(9) 0.6915(4) 0.0615(13) Uani 0.697(4) . . P 1
C14 C 0.2973(2) 0.37931(10) 0.6417(3) 0.0480(9) Uani 0.697(4) G U P 1
H14 H 0.2888(2) 0.43447(10) 0.6366(3) 0.0575(11) Uiso 0.697(4) R . P 1
C13 C 0.1857(2) 0.33133(16) 0.5995(3) 0.0694(13) Uani 0.697(4) G U P 1
H13 H 0.1025(2) 0.35439(16) 0.5662(3) 0.0832(16) Uiso 0.697(4) R . P 1
C12 C 0.1984(3) 0.24889(15) 0.6072(3) 0.0816(15) Uani 0.697(4) G U P 1
H12 H 0.1237(3) 0.21678(15) 0.5789(3) 0.0979(18) Uiso 0.697(4) R . P 1
C11 C 0.3227(3) 0.21442(9) 0.6570(3) 0.0617(7) Uani 0.697(4) G U P 1
H11 H 0.3312(3) 0.15927(9) 0.6621(3) 0.0741(8) Uiso 0.697(4) R . P 1
C10 C 0.4343(3) 0.26241(10) 0.6991(4) 0.0734(15) Uani 0.697(4) G U P 1
H10 H 0.5175(3) 0.23935(10) 0.7325(4) 0.0880(18) Uiso 0.697(4) R . P 1
C15 C 0.4092(2) 0.65561(14) 0.8171(2) 0.0375(5) Uani 1.000000 . . . .
C16 C 0.4047(3) 0.69722(18) 0.9103(3) 0.0571(7) Uani 1.000000 . . . .
H16 H 0.4504(3) 0.67759(18) 0.9835(3) 0.0686(9) Uiso 1.000000 R . . .
C17 C 0.3336(4) 0.7669(2) 0.8955(4) 0.0772(12) Uani 1.000000 . . . .
H17 H 0.3326(4) 0.7945(2) 0.9583(4) 0.0927(14) Uiso 1.000000 R . . .
C18 C 0.2635(4) 0.79557(19) 0.7862(4) 0.0769(12) Uani 1.000000 . . . .
H18 H 0.2136(4) 0.84174(19) 0.7761(4) 0.0923(14) Uiso 1.000000 R . . .
C19 C 0.2670(3) 0.75655(17) 0.6923(4) 0.0619(8) Uani 1.000000 . . . .
H19 H 0.2209(3) 0.77653(17) 0.6194(4) 0.0743(10) Uiso 1.000000 R . . .
C20 C 0.3412(2) 0.68625(14) 0.7085(2) 0.0421(5) Uani 1.000000 . . . .
H20 H 0.3448(2) 0.65983(14) 0.6458(2) 0.0505(6) Uiso 1.000000 R . . .
C21 C 0.3745(2) 0.49451(13) 0.87114(17) 0.0335(5) Uani 1.000000 . . . .
C22 C 0.4102(2) 0.41773(15) 0.9126(2) 0.0391(5) Uani 1.000000 . . . .
H22 H 0.4953(2) 0.39972(15) 0.9280(2) 0.0469(6) Uiso 1.000000 R . . .
C23 C 0.3208(3) 0.36749(16) 0.9315(2) 0.0467(6) Uani 1.000000 . . . .
H23 H 0.3460(3) 0.31614(16) 0.9588(2) 0.0561(7) Uiso 1.000000 R . . .
C24 C 0.1948(3) 0.3935(2) 0.9100(3) 0.0617(7) Uani 1.000000 . . . .
H24 H 0.1352(3) 0.3600(2) 0.9232(3) 0.0741(8) Uiso 1.000000 R . . .
C25 C 0.1575(2) 0.46915(19) 0.8689(3) 0.0527(6) Uani 1.000000 . . . .
H25 H 0.0724(2) 0.48653(19) 0.8544(3) 0.0633(7) Uiso 1.000000 R . . .
C26 C 0.2458(2) 0.52040(17) 0.8485(2) 0.0431(6) Uani 1.000000 . . . .
H26 H 0.2192(2) 0.57137(17) 0.8201(2) 0.0517(7) Uiso 1.000000 R . . .
C27 C 0.6281(2) 0.57284(15) 0.97828(19) 0.0388(5) Uani 1.000000 . . . .
C28 C 0.6377(3) 0.5328(2) 1.0768(2) 0.0608(9) Uani 1.000000 . . . .
H28 H 0.5730(3) 0.4965(2) 1.0746(2) 0.0729(10) Uiso 1.000000 R . . .
C29 C 0.7449(4) 0.5475(2) 1.1787(3) 0.0785(11) Uani 1.000000 . . . .
H29 H 0.7517(4) 0.5203(2) 1.2442(3) 0.0942(14) Uiso 1.000000 R . . .
C30 C 0.8410(4) 0.6018(2) 1.1842(3) 0.0749(10) Uani 1.000000 . . . .
H30 H 0.9122(4) 0.6111(2) 1.2527(3) 0.0898(13) Uiso 1.000000 R . . .
C31 C 0.8303(3) 0.6423(2) 1.0866(3) 0.0623(8) Uani 1.000000 . . . .
H31 H 0.8938(3) 0.6799(2) 1.0902(3) 0.0748(10) Uiso 1.000000 R . . .
C32 C 0.7264(3) 0.62759(17) 0.9837(2) 0.0477(6) Uani 1.000000 . . . .
H32 H 0.7218(3) 0.65396(17) 0.9182(2) 0.0573(7) Uiso 1.000000 R . . .
C33 C 0.5515(2) 0.46798(15) 0.41774(18) 0.0350(5) Uani 1.000000 . . . .
C34 C 0.5045(3) 0.54231(18) 0.3757(2) 0.0491(6) Uani 1.000000 . . . .
H34 H 0.5315(3) 0.58655(18) 0.4232(2) 0.0589(7) Uiso 1.000000 R . . .
C35 C 0.4167(3) 0.5521(2) 0.2627(3) 0.0625(8) Uani 1.000000 . . . .
H35 H 0.3840(3) 0.6024(2) 0.2354(3) 0.0750(10) Uiso 1.000000 R . . .
C36 C 0.3787(3) 0.4868(2) 0.1918(2) 0.0653(10) Uani 1.000000 . . . .
H36 H 0.3196(3) 0.4928(2) 0.1165(2) 0.0784(12) Uiso 1.000000 R . . .
C37 C 0.4273(4) 0.4141(2) 0.2318(3) 0.0727(10) Uani 1.000000 . . . .
H37 H 0.4026(4) 0.3703(2) 0.1832(3) 0.0872(12) Uiso 1.000000 R . . .
C38 C 0.5142(3) 0.40336(19) 0.3452(2) 0.0580(7) Uani 1.000000 . . . .
H38 H 0.5468(3) 0.35287(19) 0.3716(2) 0.0695(9) Uiso 1.000000 R . . .
C39 C 0.80855(19) 0.51610(16) 0.56350(17) 0.0327(4) Uani 1.000000 . . . .
C40 C 0.8747(2) 0.57681(15) 0.6378(2) 0.0409(5) Uani 1.000000 . . . .
H40 H 0.8459(2) 0.59391(15) 0.6934(2) 0.0491(6) Uiso 1.000000 R . . .
C41 C 0.9851(2) 0.61216(18) 0.6286(3) 0.0505(6) Uani 1.000000 . . . .
H41 H 1.0275(2) 0.65423(18) 0.6763(3) 0.0606(8) Uiso 1.000000 R . . .
C42 C 1.0312(3) 0.58521(19) 0.5494(3) 0.0544(7) Uani 1.000000 . . . .
H42 H 1.1052(3) 0.60859(19) 0.5445(3) 0.0653(9) Uiso 1.000000 R . . .
C43 C 0.9682(3) 0.5240(2) 0.4779(3) 0.0578(8) Uani 1.000000 . . . .
H43 H 1.0005(3) 0.5052(2) 0.4254(3) 0.0694(10) Uiso 1.000000 R . . .
C44 C 0.8558(3) 0.48972(16) 0.4834(2) 0.0470(6) Uani 1.000000 . . . .
H44 H 0.8122(3) 0.44901(16) 0.4333(2) 0.0564(8) Uiso 1.000000 R . . .
C45 C 0.7254(2) 0.36224(13) 0.59827(18) 0.0323(4) Uani 1.000000 . . . .
C46 C 0.6397(3) 0.29767(14) 0.5701(2) 0.0425(5) Uani 1.000000 . . . .
H46 H 0.5493(3) 0.30624(14) 0.5342(2) 0.0511(6) Uiso 1.000000 R . . .
C47 C 0.6876(3) 0.22069(16) 0.5948(3) 0.0541(7) Uani 1.000000 . . . .
H47 H 0.6292(3) 0.17793(16) 0.5734(3) 0.0649(8) Uiso 1.000000 R . . .
C48 C 0.8205(4) 0.20687(16) 0.6506(3) 0.0617(8) Uani 1.000000 . . . .
H48 H 0.8522(4) 0.15500(16) 0.6666(3) 0.0740(9) Uiso 1.000000 R . . .
C49 C 0.9068(3) 0.27058(17) 0.6829(3) 0.0566(7) Uani 1.000000 . . . .
H49 H 0.9966(3) 0.26152(17) 0.7224(3) 0.0679(9) Uiso 1.000000 R . . .
C50 C 0.8602(2) 0.34830(15) 0.6566(2) 0.0421(5) Uani 1.000000 . . . .
H50 H 0.9190(2) 0.39086(15) 0.6780(2) 0.0506(6) Uiso 1.000000 R . . .
Cl1 Cl 0.61737(6) 0.64709(3) 0.67259(5) 0.03956(12) Uani 1.000000 . . . .
N1 N 0.74845(19) 0.48060(12) 0.82768(16) 0.0378(4) Uani 1.000000 . . . .
N2 N 0.6443(2) 0.36141(13) 0.82186(19) 0.0469(5) Uani 1.000000 . . . .
N3 N 0.5432(2) 0.39382(11) 0.73880(17) 0.0371(4) Uani 1.000000 . . . .
O1 O 0.30535(17) 0.53368(11) 0.49960(17) 0.0532(5) Uani 1.000000 . . . .
O2 O 0.85014(17) 0.52506(12) 0.86622(14) 0.0512(5) Uani 1.000000 . . . .
P1 P 0.49101(5) 0.55869(3) 0.83989(4) 0.02867(10) Uani 1.000000 . . . .
P2 P 0.66416(5) 0.46476(3) 0.56880(4) 0.02725(10) Uani 1.000000 . . . .
Ru1 Ru 0.567009(13) 0.508755(10) 0.698181(11) 0.02560(4) Uani 1.000000 . . . .
C56 C 0.3568(12) 0.3461(4) 0.5888(9) 0.0615(13) Uani 0.303(4) . . P 2
H56 H 0.3668(12) 0.3855(4) 0.5417(9) 0.0738(15) Uiso 0.303(4) R . P 2
C54 C 0.2595(9) 0.2253(5) 0.6059(9) 0.0527(6) Uani 0.303(4) . . P 2
H54 H 0.1998(9) 0.1847(5) 0.5711(9) 0.0633(7) Uiso 0.303(4) R . P 2
C52 C 0.4553(11) 0.2662(4) 0.7581(9) 0.051(3) Uani 0.303(4) . . P 2
H52 H 0.5318(11) 0.2553(4) 0.8217(9) 0.062(3) Uiso 0.303(4) R . P 2
C55 C 0.2524(12) 0.2904(4) 0.5480(10) 0.0615(13) Uani 0.303(4) . . P 2
H55 H 0.1796(12) 0.3001(4) 0.4808(10) 0.0738(15) Uiso 0.303(4) R . P 2
C53 C 0.3539(12) 0.2122(4) 0.7202(10) 0.0615(13) Uani 0.303(4) . . P 2
H53 H 0.3467(12) 0.1703(4) 0.7650(10) 0.0738(15) Uiso 0.303(4) R . P 2
C51 C 0.4401(11) 0.3398(4) 0.6972(11) 0.0425(5) Uani 0.303(4) . . P 2


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
C1 O1 1.148(3) . ?
C1 Ru1 1.881(2) . ?
C2 C3 1.487(4) . ?
C2 N1 1.359(3) . ?
C2 N2 1.330(4) . ?
C3 C4 1.392(5) . ?
C3 C8 1.395(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.432(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.335(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.419(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C9 N3 1.483(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C15 C16 1.398(3) . ?
C15 C20 1.390(4) . ?
C15 P1 1.827(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.404(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 C26 1.402(3) . ?
C21 P1 1.837(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(4) . ?
C27 C32 1.402(3) . ?
C27 P1 1.833(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(4) . ?
C33 C38 1.380(4) . ?
C33 P2 1.839(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.350(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(3) . ?
C39 C44 1.391(3) . ?
C39 P2 1.835(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.400(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(3) . ?
C45 C50 1.396(3) . ?
C45 P2 1.832(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.374(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(4) . ?
C50 H50 0.9300 . ?
Cl1 Ru1 2.4386(5) . ?
N1 O2 1.274(3) . ?
N1 Ru1 2.0871(19) . ?
N2 N3 1.317(3) . ?
N3 Ru1 2.0408(18) . ?
N3 C51 1.386(9) . ?
P1 Ru1 2.4238(5) . ?
P2 Ru1 2.4120(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.413(13) . ?
C56 C51 1.330(17) . ?
C54 H54 0.9300 . ?
C54 C55 1.305(12) . ?
C54 C53 1.436(16) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(12) . ?
C52 C51 1.435(12) . ?
C55 H55 0.9300 . ?
C53 H53 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
Ru1 C1 O1 177.0(2) . . ?
N1 C2 C3 125.1(3) . . ?
N2 C2 C3 117.9(3) . . ?
N2 C2 N1 117.0(2) . . ?
C4 C3 C2 119.1(4) . . ?
C8 C3 C2 121.7(3) . . ?
C8 C3 C4 119.0(3) . . ?
H4 C4 C3 120.4(2) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4(3) . . ?
H5 C5 C4 120.4(3) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4(3) . . ?
H6 C6 C5 118.0(3) . . ?
C7 C6 C5 124.1(5) . . ?
C7 C6 H6 118.0(3) . . ?
H7 C7 C6 121.3(3) . . ?
C8 C7 C6 117.5(5) . . ?
C8 C7 H7 121.3(3) . . ?
C7 C8 C3 120.9(4) . . ?
H8 C8 C3 119.5(2) . . ?
H8 C8 C7 119.5(3) . . ?
C10 C9 C14 120.0 . . ?
N3 C9 C14 121.8 . . ?
N3 C9 C10 118.2 . . ?
H14 C14 C9 120.00(7) . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.00(7) . . ?
H13 C13 C14 120.00(7) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.00(7) . . ?
H12 C12 C13 120.00(7) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.00(7) . . ?
H11 C11 C12 120.00(7) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.00(7) . . ?
C11 C10 C9 120.0 . . ?
H10 C10 C9 120.00(7) . . ?
H10 C10 C11 120.00(7) . . ?
C20 C15 C16 118.6(2) . . ?
P1 C15 C16 119.4(2) . . ?
P1 C15 C20 121.80(18) . . ?
H16 C16 C15 119.48(19) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5(2) . . ?
H17 C17 C16 120.2(2) . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.21(18) . . ?
H18 C18 C17 119.53(18) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5(2) . . ?
H19 C19 C18 120.5(2) . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5(2) . . ?
C19 C20 C15 120.8(3) . . ?
H20 C20 C15 119.58(13) . . ?
H20 C20 C19 119.6(2) . . ?
C26 C21 C22 118.5(2) . . ?
P1 C21 C22 120.63(16) . . ?
P1 C21 C26 120.78(18) . . ?
H22 C22 C21 119.49(13) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.49(16) . . ?
H23 C23 C22 119.92(16) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.92(17) . . ?
H24 C24 C23 120.11(17) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.11(17) . . ?
H25 C25 C24 119.53(17) . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.53(16) . . ?
C25 C26 C21 119.6(3) . . ?
H26 C26 C21 120.20(14) . . ?
H26 C26 C25 120.20(16) . . ?
C32 C27 C28 119.3(2) . . ?
P1 C27 C28 123.31(19) . . ?
P1 C27 C32 117.41(19) . . ?
H28 C28 C27 120.21(15) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.21(19) . . ?
H29 C29 C28 119.44(19) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.44(19) . . ?
H30 C30 C29 120.38(19) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.38(17) . . ?
H31 C31 C30 119.58(17) . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.58(17) . . ?
C31 C32 C27 119.9(3) . . ?
H32 C32 C27 120.04(15) . . ?
H32 C32 C31 120.04(17) . . ?
C38 C33 C34 118.9(2) . . ?
P2 C33 C34 115.53(17) . . ?
P2 C33 C38 125.5(2) . . ?
H34 C34 C33 119.63(13) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.63(19) . . ?
H35 C35 C34 120.18(19) . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.18(18) . . ?
H36 C36 C35 120.11(18) . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.11(18) . . ?
H37 C37 C36 119.44(18) . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 H37 119.4(2) . . ?
C37 C38 C33 119.7(3) . . ?
H38 C38 C33 120.13(16) . . ?
H38 C38 C37 120.1(2) . . ?
C44 C39 C40 119.2(2) . . ?
P2 C39 C40 123.35(16) . . ?
P2 C39 C44 117.37(19) . . ?
H40 C40 C39 120.19(13) . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.19(17) . . ?
H41 C41 C40 119.73(17) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.73(17) . . ?
H42 C42 C41 119.98(17) . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 119.98(15) . . ?
H43 C43 C42 119.88(15) . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.88(17) . . ?
C43 C44 C39 120.3(3) . . ?
H44 C44 C39 119.85(15) . . ?
H44 C44 C43 119.85(17) . . ?
C50 C45 C46 118.7(2) . . ?
P2 C45 C46 121.41(18) . . ?
P2 C45 C50 119.74(17) . . ?
H46 C46 C45 119.68(14) . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.68(17) . . ?
H47 C47 C46 119.71(17) . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.71(16) . . ?
H48 C48 C47 120.24(16) . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48 120.24(17) . . ?
H49 C49 C48 119.75(17) . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.75(17) . . ?
C49 C50 C45 120.0(2) . . ?
H50 C50 C45 120.02(14) . . ?
H50 C50 C49 120.02(17) . . ?
O2 N1 C2 120.2(2) . . ?
Ru1 N1 C2 113.08(17) . . ?
Ru1 N1 O2 126.67(15) . . ?
N3 N2 C2 117.3(2) . . ?
N2 N3 C9 116.3(2) . . ?
Ru1 N3 C9 127.33(16) . . ?
Ru1 N3 N2 116.24(17) . . ?
C51 N3 C9 7.2(4) . . ?
C51 N3 N2 110.2(5) . . ?
C51 N3 Ru1 133.5(5) . . ?
C21 P1 C15 102.30(10) . . ?
C27 P1 C15 101.90(11) . . ?
C27 P1 C21 104.37(10) . . ?
Ru1 P1 C15 118.90(8) . . ?
Ru1 P1 C21 115.89(7) . . ?
Ru1 P1 C27 111.61(8) . . ?
C39 P2 C33 100.66(10) . . ?
C45 P2 C33 106.57(10) . . ?
C45 P2 C39 101.15(11) . . ?
Ru1 P2 C33 114.28(7) . . ?
Ru1 P2 C39 120.51(8) . . ?
Ru1 P2 C45 111.96(7) . . ?
Cl1 Ru1 C1 87.56(6) . . ?
N1 Ru1 C1 174.46(8) . . ?
N1 Ru1 Cl1 97.11(6) . . ?
N3 Ru1 C1 99.11(9) . . ?
N3 Ru1 Cl1 173.00(6) . . ?
N3 Ru1 N1 76.34(8) . . ?
P1 Ru1 C1 93.73(6) . . ?
P1 Ru1 Cl1 86.272(19) . . ?
P1 Ru1 N1 89.55(5) . . ?
P1 Ru1 N3 91.14(5) . . ?
P2 Ru1 C1 91.13(6) . . ?
P2 Ru1 Cl1 90.770(18) . . ?
P2 Ru1 N1 85.85(5) . . ?
P2 Ru1 N3 91.22(5) . . ?
P2 Ru1 P1 174.190(18) . . ?
C55 C56 H56 121.3(6) . . ?
C51 C56 H56 121.3(5) . . ?
C51 C56 C55 117.4(9) . . ?
C55 C54 H54 117.9(6) . . ?
C53 C54 H54 117.9(4) . . ?
C53 C54 C55 124.2(9) . . ?
C53 C52 H52 120.9(6) . . ?
C51 C52 H52 120.9(6) . . ?
C51 C52 C53 118.2(10) . . ?
C54 C55 C56 119.1(11) . . ?
H55 C55 C56 120.5(6) . . ?
H55 C55 C54 120.5(7) . . ?
C52 C53 C54 115.0(8) . . ?
H53 C53 C54 122.5(5) . . ?
H53 C53 C52 122.5(6) . . ?
C56 C51 N3 118.3(9) . . ?
C52 C51 N3 116.9(9) . . ?
C52 C51 C56 121.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -175.0(3) . . . . ?
C2 C3 C8 C7 175.0(3) . . . . ?
C2 N2 N3 C9 -176.5(3) . . . . ?
C2 N2 N3 Ru1 -1.0(2) . . . . ?
C2 N2 N3 C51 179.2(6) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C3 C8 C7 C6 1.0(4) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C9 C14 C13 C12 -0.0(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C9 N3 C51 C56 61(6) . . . . ?
C9 N3 C51 C52 -140(5) . . . . ?
C14 C13 C12 C11 -0.0(4) . . . . ?
C13 C12 C11 C10 0.0(4) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C15 C20 C19 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C21 C26 C25 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.0(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C32 C31 C30 2.1(4) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C33 C38 C37 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C38 1.2(4) . . . . ?
C39 C40 C41 C42 -2.5(3) . . . . ?
C39 C44 C43 C42 -1.6(3) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C45 C46 C47 C48 1.9(3) . . . . ?
C45 C50 C49 C48 0.6(3) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C50 -1.6(4) . . . . ?
N2 N3 C51 C56 -151.5(7) . . . . ?
N2 N3 C51 C52 7.3(5) . . . . ?
N3 C51 C56 C55 180.0(9) . . . . ?
N3 C51 C52 C53 178.8(9) . . . . ?
C56 C55 C54 C53 12.6(13) . . . . ?
C56 C51 C52 C53 -23.1(14) . . . . ?
C54 C53 C52 C51 16.8(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C3 0.0050
C4 0.0050
C5 0.0050
C6 0.0050
C7 0.0050
C8 0.0050
C13 0.0050
C12 0.0050
C11 0.0050
C10 0.0050

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C3 C4 0.0100 0.0776 0.0027
C3 C8 0.0100 0.0998 0.0109
C4 C8 0.0100 0.1211 -0.0041
C5 C6 0.0100 0.1457 0.0010
C5 C7 0.0100 0.1412 -0.0134
C6 C7 0.0100 0.1420 -0.0008
C12 C11 0.0100 0.0924 0.0263
C12 C10 0.0100 0.0746 -0.0139
C11 C10 0.0100 0.0527 -0.0235

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C3 C4 0.0400
C3 C4 0.0400
C3 C8 0.0400
C3 C8 0.0400
C5 C6 0.0400
C6 C7 0.0400
C12 C11 0.0400
C11 C10 0.0400

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2303608'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Cl N3 O3 P2 Ru'
_chemical_formula_sum            'C50 H40 Cl N3 O3 P2 Ru'
_chemical_formula_weight         929.31
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.1633(17)
_cell_length_b                   12.2066(10)
_cell_length_c                   18.6526(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.084(3)
_cell_angle_gamma                90
_cell_volume                     4338.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.6423.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            98620
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST SC-XRD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9829
_reflns_number_total             11679
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.065
_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     542
_refine_ls_number_reflns         11679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0342
_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)+(0.0279P)²+3.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.20754(2) 0.59198(2) 0.33757(2) 0.02790(5) Uani 1 1 d . . . . .
Cl1 Cl 0.09972(3) 0.57724(4) 0.23118(3) 0.04118(12) Uani 1 1 d . . . . .
P1 P 0.18066(3) 0.78500(4) 0.34065(3) 0.03344(11) Uani 1 1 d . . . . .
P2 P 0.22506(2) 0.39900(4) 0.32305(3) 0.02763(9) Uani 1 1 d . . . . .
O1 O 0.12209(10) 0.53634(16) 0.43895(10) 0.0585(5) Uani 1 1 d . . . . .
O2 O 0.26040(9) 0.63663(15) 0.20300(9) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.37366(14) 0.5461(3) 0.19296(16) 0.0968(9) Uani 1 1 d . . . . .
H3 H 0.332431 0.561815 0.185604 0.145 Uiso 1 1 calc R U . . .
N1 N 0.27515(9) 0.62868(15) 0.27615(9) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.35568(9) 0.63825(16) 0.39686(10) 0.0410(4) Uani 1 1 d . . . . .
N3 N 0.30277(8) 0.61187(14) 0.41823(9) 0.0338(3) Uani 1 1 d . . . . .
C1 C 0.15452(11) 0.55779(17) 0.40123(12) 0.0366(4) Uani 1 1 d . . . . .
C2 C 0.34120(11) 0.6473(2) 0.32040(13) 0.0430(5) Uani 1 1 d . . . . .
C3 C 0.40053(12) 0.6787(3) 0.29425(16) 0.0612(8) Uani 1 1 d . . . . .
C4 C 0.44514(15) 0.7615(3) 0.3339(2) 0.0822(11) Uani 1 1 d . . . A 1
H4 H 0.434680 0.799416 0.372123 0.099 Uiso 1 1 calc R U . A 1
C5 C 0.50546(18) 0.7878(5) 0.3164(3) 0.123(2) Uani 1 1 d . . . . .
H5 H 0.534750 0.843881 0.342282 0.148 Uiso 1 1 calc R U . A 1
C6 C 0.5213(2) 0.7312(6) 0.2614(3) 0.152(3) Uani 1 1 d . . . . .
H6 H 0.562571 0.746887 0.251549 0.183 Uiso 1 1 calc R U . . .
C7 C 0.4773(2) 0.6513(6) 0.2202(3) 0.128(2) Uani 1 1 d . . . . .
H7 H 0.488667 0.614488 0.182115 0.154 Uiso 1 1 calc R U . . .
C8 C 0.41513(16) 0.6247(4) 0.2350(2) 0.0840(12) Uani 1 1 d . . . . .
C9 C 0.32362(11) 0.59767(17) 0.49966(11) 0.0378(4) Uani 1 1 d . . . . .
C10 C 0.27802(13) 0.6249(2) 0.53876(13) 0.0486(5) Uani 1 1 d . . . . .
H10 H 0.233272 0.650970 0.512648 0.058 Uiso 1 1 calc R U . . .
C11 C 0.29956(17) 0.6131(3) 0.61715(15) 0.0647(8) Uani 1 1 d . . . . .
H11 H 0.269501 0.633071 0.643567 0.078 Uiso 1 1 calc R U . . .
C12 C 0.36510(17) 0.5720(3) 0.65598(15) 0.0712(9) Uani 1 1 d . . . . .
H12 H 0.379122 0.563658 0.708380 0.085 Uiso 1 1 calc R U . . .
C13 C 0.40951(15) 0.5436(3) 0.61705(15) 0.0662(8) Uani 1 1 d . . . . .
H13 H 0.453348 0.514344 0.643253 0.079 Uiso 1 1 calc R U . . .
C14 C 0.39000(12) 0.5577(2) 0.53879(13) 0.0498(6) Uani 1 1 d . . . . .
H14 H 0.421129 0.540539 0.513073 0.060 Uiso 1 1 calc R U . . .
C15 C 0.31323(10) 0.35831(16) 0.38115(11) 0.0347(4) Uani 1 1 d . . . . .
C16 C 0.32802(12) 0.3336(2) 0.45744(13) 0.0474(5) Uani 1 1 d . . . . .
H16 H 0.292400 0.336167 0.478897 0.057 Uiso 1 1 calc R U . . .
C17 C 0.39558(15) 0.3050(3) 0.50193(16) 0.0664(8) Uani 1 1 d . . . . .
H17 H 0.404845 0.287526 0.552812 0.080 Uiso 1 1 calc R U . . .
C18 C 0.44864(14) 0.3023(3) 0.4712(2) 0.0738(9) Uani 1 1 d . . . . .
H18 H 0.493716 0.282225 0.500987 0.089 Uiso 1 1 calc R U . . .
C19 C 0.43524(13) 0.3293(3) 0.3967(2) 0.0717(9) Uani 1 1 d . . . . .
H19 H 0.471642 0.329068 0.376370 0.086 Uiso 1 1 calc R U . . .
C20 C 0.36759(12) 0.3571(2) 0.35082(16) 0.0525(6) Uani 1 1 d . . . . .
H20 H 0.358931 0.374863 0.300085 0.063 Uiso 1 1 calc R U . . .
C21 C 0.21755(11) 0.34380(17) 0.22921(11) 0.0366(4) Uani 1 1 d . . . . .
C22 C 0.19661(18) 0.4062(2) 0.16478(14) 0.0607(7) Uani 1 1 d . . . . .
H22 H 0.187686 0.480454 0.167828 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1886(2) 0.3586(3) 0.09466(16) 0.0855(11) Uani 1 1 d . . . . .
H23 H 0.174561 0.401763 0.051217 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2011(2) 0.2498(3) 0.08848(16) 0.0768(10) Uani 1 1 d . . . . .
H24 H 0.196559 0.219311 0.041440 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2200(2) 0.1870(3) 0.15143(19) 0.0885(12) Uani 1 1 d . . . . .
H25 H 0.227426 0.112364 0.147624 0.106 Uiso 1 1 calc R U . . .
C26 C 0.2285(2) 0.2333(2) 0.22195(16) 0.0779(10) Uani 1 1 d . . . . .
H26 H 0.241750 0.189095 0.264929 0.093 Uiso 1 1 calc R U . . .
C27 C 0.16750(10) 0.30465(15) 0.35111(10) 0.0310(4) Uani 1 1 d . . . . .
C28 C 0.19148(11) 0.20309(17) 0.38339(12) 0.0385(4) Uani 1 1 d . . . . .
H28 H 0.238631 0.184937 0.395090 0.046 Uiso 1 1 calc R U . . .
C29 C 0.14557(13) 0.12913(18) 0.39815(13) 0.0442(5) Uani 1 1 d . . . . .
H29 H 0.162202 0.061718 0.419871 0.053 Uiso 1 1 calc R U . . .
C30 C 0.07577(13) 0.15415(19) 0.38109(13) 0.0450(5) Uani 1 1 d . . . . .
H30 H 0.045219 0.104018 0.391152 0.054 Uiso 1 1 calc R U . . .
C31 C 0.05132(12) 0.2539(2) 0.34899(14) 0.0449(5) Uani 1 1 d . . . . .
H31 H 0.004091 0.271326 0.337643 0.054 Uiso 1 1 calc R U . . .
C32 C 0.09650(10) 0.32889(17) 0.33338(12) 0.0380(4) Uani 1 1 d . . . . .
H32 H 0.079254 0.395663 0.310971 0.046 Uiso 1 1 calc R U . . .
C33 C 0.12161(13) 0.80996(17) 0.39606(13) 0.0414(5) Uani 1 1 d . . . . .
C34 C 0.05230(14) 0.7765(2) 0.36210(16) 0.0565(6) Uani 1 1 d . . . . .
H34 H 0.039101 0.743454 0.314575 0.068 Uiso 1 1 calc R U . . .
C35 C 0.00279(18) 0.7916(3) 0.3980(2) 0.0759(9) Uani 1 1 d . . . . .
H35 H -0.043499 0.770383 0.374148 0.091 Uiso 1 1 calc R U . . .
C36 C 0.0221(2) 0.8379(3) 0.4688(2) 0.0860(11) Uani 1 1 d . . . . .
H36 H -0.011228 0.847999 0.492911 0.103 Uiso 1 1 calc R U . . .
C37 C 0.0902(2) 0.8694(3) 0.50422(18) 0.0788(10) Uani 1 1 d . . . . .
H37 H 0.103124 0.899764 0.552580 0.095 Uiso 1 1 calc R U . . .
C38 C 0.14048(17) 0.8563(2) 0.46808(14) 0.0569(7) Uani 1 1 d . . . . .
H38 H 0.186534 0.878465 0.492180 0.068 Uiso 1 1 calc R U . . .
C39 C 0.13394(11) 0.85275(16) 0.25065(12) 0.0361(4) Uani 1 1 d . . . . .
C40 C 0.14297(12) 0.82011(19) 0.18310(13) 0.0422(5) Uani 1 1 d . . . . .
H40 H 0.169526 0.758230 0.182002 0.051 Uiso 1 1 calc R U . . .
C41 C 0.11224(14) 0.8801(2) 0.11703(14) 0.0530(6) Uani 1 1 d . . . . .
H41 H 0.118830 0.858495 0.072021 0.064 Uiso 1 1 calc R U . . .
C42 C 0.07211(15) 0.9713(2) 0.11785(16) 0.0602(7) Uani 1 1 d . . . . .
H42 H 0.052208 1.011595 0.073692 0.072 Uiso 1 1 calc R U . . .
C43 C 0.06162(15) 1.0025(2) 0.18405(16) 0.0592(7) Uani 1 1 d . . . . .
H43 H 0.033832 1.063216 0.184337 0.071 Uiso 1 1 calc R U . . .
C44 C 0.09223(13) 0.94409(19) 0.25061(14) 0.0484(5) Uani 1 1 d . . . . .
H44 H 0.084919 0.965835 0.295227 0.058 Uiso 1 1 calc R U . . .
C45 C 0.25794(12) 0.87393(18) 0.37832(13) 0.0438(5) Uani 1 1 d . . . . .
C46 C 0.30047(16) 0.8690(2) 0.45462(16) 0.0645(8) Uani 1 1 d . . . . .
H46 H 0.289474 0.820049 0.487249 0.077 Uiso 1 1 calc R U . . .
C47 C 0.35865(19) 0.9362(3) 0.4819(2) 0.0883(12) Uani 1 1 d . . . . .
H47 H 0.385575 0.933778 0.533006 0.106 Uiso 1 1 calc R U . . .
C48 C 0.37674(18) 1.0065(3) 0.4338(2) 0.0854(11) Uani 1 1 d . . . . .
H48 H 0.416079 1.051080 0.452285 0.103 Uiso 1 1 calc R U . . .
C49 C 0.33697(16) 1.0111(2) 0.3588(2) 0.0706(8) Uani 1 1 d . . . . .
H49 H 0.349779 1.058021 0.326288 0.085 Uiso 1 1 calc R U . . .
C50 C 0.27745(13) 0.9459(2) 0.33073(16) 0.0535(6) Uani 1 1 d . . . . .
H50 H 0.250452 0.950319 0.279756 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4239(5) . ?
Ru1 P1 2.4225(6) . ?
Ru1 P2 2.4103(5) . ?
Ru1 N1 2.0959(17) . ?
Ru1 N3 2.0300(16) . ?
Ru1 C1 1.886(2) . ?
P1 C33 1.840(2) . ?
P1 C39 1.832(2) . ?
P1 C45 1.840(2) . ?
P2 C15 1.8226(19) . ?
P2 C21 1.835(2) . ?
P2 C27 1.8288(19) . ?
O1 C1 1.137(3) . ?
O2 N1 1.302(2) . ?
O3 H3 0.8200 . ?
O3 C8 1.344(5) . ?
N1 C2 1.337(3) . ?
N2 N3 1.296(2) . ?
N2 C2 1.364(3) . ?
N3 C9 1.448(2) . ?
C2 C3 1.482(3) . ?
C3 C4 1.394(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(5) . ?
C9 C10 1.388(3) . ?
C9 C14 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(3) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(3) . ?
C21 C26 1.381(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.349(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(3) . ?
C27 C32 1.392(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(4) . ?
C33 C38 1.391(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(3) . ?
C39 C44 1.396(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.402(3) . ?
C45 C50 1.394(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.392(4) . ?
C50 H50 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
P1 Ru1 Cl1 86.787(18) . . ?
P2 Ru1 Cl1 87.741(17) . . ?
P2 Ru1 P1 174.454(17) . . ?
N1 Ru1 Cl1 97.93(5) . . ?
N1 Ru1 P1 89.75(5) . . ?
N1 Ru1 P2 90.12(5) . . ?
N3 Ru1 Cl1 173.48(5) . . ?
N3 Ru1 P1 91.77(5) . . ?
N3 Ru1 P2 93.57(5) . . ?
N3 Ru1 N1 75.69(7) . . ?
C1 Ru1 Cl1 87.58(6) . . ?
C1 Ru1 P1 91.32(6) . . ?
C1 Ru1 P2 89.34(6) . . ?
C1 Ru1 N1 174.44(8) . . ?
C1 Ru1 N3 98.82(8) . . ?
C33 P1 Ru1 111.43(7) . . ?
C33 P1 C45 108.10(11) . . ?
C39 P1 Ru1 117.99(7) . . ?
C39 P1 C33 101.93(10) . . ?
C39 P1 C45 101.61(10) . . ?
C45 P1 Ru1 114.51(7) . . ?
C15 P2 Ru1 110.48(7) . . ?
C15 P2 C21 103.14(10) . . ?
C15 P2 C27 104.19(9) . . ?
C21 P2 Ru1 119.78(7) . . ?
C27 P2 Ru1 116.96(6) . . ?
C27 P2 C21 100.34(9) . . ?
C8 O3 H3 109.5 . . ?
O2 N1 Ru1 128.49(13) . . ?
O2 N1 C2 118.32(18) . . ?
C2 N1 Ru1 113.18(14) . . ?
N3 N2 C2 115.19(17) . . ?
N2 N3 Ru1 118.43(13) . . ?
N2 N3 C9 111.51(16) . . ?
C9 N3 Ru1 130.03(13) . . ?
O1 C1 Ru1 179.2(2) . . ?
N1 C2 N2 117.47(19) . . ?
N1 C2 C3 126.1(2) . . ?
N2 C2 C3 116.4(2) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C8 119.7(3) . . ?
C8 C3 C2 122.6(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
O3 C8 C3 123.1(3) . . ?
O3 C8 C7 118.3(4) . . ?
C3 C8 C7 118.6(5) . . ?
C10 C9 N3 120.49(19) . . ?
C14 C9 N3 119.6(2) . . ?
C14 C9 C10 119.9(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 P2 120.64(17) . . ?
C16 C15 C20 118.8(2) . . ?
C20 C15 P2 120.48(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 119.8(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P2 122.64(17) . . ?
C22 C21 C26 118.1(2) . . ?
C26 C21 P2 119.10(17) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P2 121.39(15) . . ?
C32 C27 P2 119.86(15) . . ?
C32 C27 C28 118.45(18) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P1 115.67(17) . . ?
C38 C33 P1 125.9(2) . . ?
C38 C33 C34 118.4(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.0(3) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 P1 121.41(16) . . ?
C40 C39 C44 119.1(2) . . ?
C44 C39 P1 119.35(17) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(2) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 P1 121.5(2) . . ?
C50 C45 P1 120.57(18) . . ?
C50 C45 C46 117.9(2) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C33 C34 -72.27(19) . . . . ?
Ru1 P1 C33 C38 106.3(2) . . . . ?
Ru1 P1 C39 C40 -31.6(2) . . . . ?
Ru1 P1 C39 C44 153.00(16) . . . . ?
Ru1 P1 C45 C46 -67.1(2) . . . . ?
Ru1 P1 C45 C50 110.5(2) . . . . ?
Ru1 P2 C15 C16 83.55(19) . . . . ?
Ru1 P2 C15 C20 -93.03(19) . . . . ?
Ru1 P2 C21 C22 -5.5(3) . . . . ?
Ru1 P2 C21 C26 179.3(2) . . . . ?
Ru1 P2 C27 C28 -145.54(15) . . . . ?
Ru1 P2 C27 C32 40.94(18) . . . . ?
Ru1 N1 C2 N2 1.2(3) . . . . ?
Ru1 N1 C2 C3 -177.9(2) . . . . ?
Ru1 N3 C9 C10 -35.6(3) . . . . ?
Ru1 N3 C9 C14 145.20(18) . . . . ?
P1 C33 C34 C35 -179.5(2) . . . . ?
P1 C33 C38 C37 -179.3(2) . . . . ?
P1 C39 C40 C41 -173.58(19) . . . . ?
P1 C39 C44 C43 174.1(2) . . . . ?
P1 C45 C46 C47 179.7(3) . . . . ?
P1 C45 C50 C49 -178.3(2) . . . . ?
P2 C15 C16 C17 -178.6(2) . . . . ?
P2 C15 C20 C19 177.9(2) . . . . ?
P2 C21 C22 C23 -176.9(3) . . . . ?
P2 C21 C26 C25 176.8(3) . . . . ?
P2 C27 C28 C29 -174.39(17) . . . . ?
P2 C27 C32 C31 174.85(17) . . . . ?
O2 N1 C2 N2 -179.8(2) . . . . ?
O2 N1 C2 C3 1.1(4) . . . . ?
N1 C2 C3 C4 136.3(3) . . . . ?
N1 C2 C3 C8 -47.4(4) . . . . ?
N2 N3 C9 C10 146.6(2) . . . . ?
N2 N3 C9 C14 -32.6(3) . . . . ?
N2 C2 C3 C4 -42.8(3) . . . . ?
N2 C2 C3 C8 133.6(3) . . . . ?
N3 N2 C2 N1 0.2(3) . . . . ?
N3 N2 C2 C3 179.3(2) . . . . ?
N3 C9 C10 C11 -178.5(2) . . . . ?
N3 C9 C14 C13 -179.6(2) . . . . ?
C2 N2 N3 Ru1 -1.5(3) . . . . ?
C2 N2 N3 C9 176.56(19) . . . . ?
C2 C3 C4 C5 174.2(3) . . . . ?
C2 C3 C8 O3 5.5(5) . . . . ?
C2 C3 C8 C7 -172.4(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C3 C8 O3 -178.2(3) . . . . ?
C4 C3 C8 C7 3.8(5) . . . . ?
C4 C5 C6 C7 2.8(7) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C6 C7 C8 O3 179.8(4) . . . . ?
C6 C7 C8 C3 -2.1(6) . . . . ?
C8 C3 C4 C5 -2.3(4) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C9 -2.3(4) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
C15 P2 C21 C22 -128.7(2) . . . . ?
C15 P2 C21 C26 56.1(3) . . . . ?
C15 P2 C27 C28 -23.31(19) . . . . ?
C15 P2 C27 C32 163.17(16) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C20 C15 C16 C17 -1.9(4) . . . . ?
C21 P2 C15 C16 -147.29(19) . . . . ?
C21 P2 C15 C20 36.1(2) . . . . ?
C21 P2 C27 C28 83.22(18) . . . . ?
C21 P2 C27 C32 -90.30(17) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C21 C26 C25 1.4(5) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C27 P2 C15 C16 -42.9(2) . . . . ?
C27 P2 C15 C20 140.57(19) . . . . ?
C27 P2 C21 C22 124.0(2) . . . . ?
C27 P2 C21 C26 -51.3(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C27 C32 C31 1.1(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C27 -1.0(3) . . . . ?
C32 C27 C28 C29 -0.8(3) . . . . ?
C33 P1 C39 C40 -153.98(18) . . . . ?
C33 P1 C39 C44 30.7(2) . . . . ?
C33 P1 C45 C46 57.8(2) . . . . ?
C33 P1 C45 C50 -124.6(2) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C34 C33 C38 C37 -0.8(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C36 C37 C38 C33 -0.6(5) . . . . ?
C38 C33 C34 C35 1.8(4) . . . . ?
C39 P1 C33 C34 54.5(2) . . . . ?
C39 P1 C33 C38 -127.0(2) . . . . ?
C39 P1 C45 C46 164.6(2) . . . . ?
C39 P1 C45 C50 -17.8(2) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C39 C44 C43 -1.4(4) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C43 C44 C39 -0.1(4) . . . . ?
C44 C39 C40 C41 1.8(3) . . . . ?
C45 P1 C33 C34 161.06(19) . . . . ?
C45 P1 C33 C38 -20.4(2) . . . . ?
C45 P1 C39 C40 94.46(19) . . . . ?
C45 P1 C39 C44 -80.9(2) . . . . ?
C45 C46 C47 C48 -2.0(6) . . . . ?
C46 C45 C50 C49 -0.6(4) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C47 C48 C49 C50 0.9(6) . . . . ?
C48 C49 C50 C45 -0.9(5) . . . . ?
C50 C45 C46 C47 2.0(5) . . . . ?


_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_3a
_database_code_depnum_ccdc_archive 'CCDC 2303607'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Cl F2 N3 O2 P2 Ru'
_chemical_formula_sum            'C50 H38 Cl F2 N3 O2 P2 Ru'
_chemical_formula_weight         949.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.2380(5)
_cell_length_b                   18.6710(7)
_cell_length_c                   20.9395(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.9840(10)
_cell_angle_gamma                90
_cell_volume                     4712.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8147.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            160291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.422
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST SC-XRD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10015
_reflns_number_total             11794
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.142
_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)+(0.0319P)²+7.0108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_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
C1 C 0.6322(2) 0.30933(18) 0.18917(15) 0.0401(7) Uani 1 1 d . . . . .
C2 C 0.7660(2) 0.46213(16) 0.35647(14) 0.0350(6) Uani 1 1 d . . . . .
C3 C 0.8095(3) 0.50670(17) 0.41347(15) 0.0404(7) Uani 1 1 d . . . . .
C4 C 0.8930(3) 0.5563(2) 0.41280(19) 0.0557(9) Uani 1 1 d . . . . .
C5 C 0.9390(4) 0.5961(2) 0.4665(2) 0.0781(14) Uani 1 1 d . . . . .
H5 H 0.994411 0.629467 0.463757 0.094 Uiso 1 1 calc R U . . .
C6 C 0.9015(4) 0.5856(3) 0.5237(2) 0.0873(16) Uani 1 1 d . . . . .
H6 H 0.932567 0.611245 0.560456 0.105 Uiso 1 1 calc R U . . .
C7 C 0.8183(4) 0.5375(3) 0.5267(2) 0.0819(15) Uani 1 1 d . . . . .
H7 H 0.791852 0.530576 0.565338 0.098 Uiso 1 1 calc R U . . .
C8 C 0.7743(3) 0.4996(2) 0.47242(18) 0.0560(9) Uani 1 1 d . . . . .
C9 C 0.6612(2) 0.48856(16) 0.19091(14) 0.0345(6) Uani 1 1 d . . . . .
C10 C 0.6254(3) 0.55935(17) 0.19092(17) 0.0460(7) Uani 1 1 d . . . . .
H10 H 0.625048 0.583070 0.229935 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5905(3) 0.5942(2) 0.1329(2) 0.0605(10) Uani 1 1 d . . . . .
H11 H 0.565270 0.641158 0.133060 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5926(4) 0.5605(2) 0.0750(2) 0.0698(12) Uani 1 1 d . . . . .
H12 H 0.569006 0.584467 0.036138 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6295(4) 0.4912(3) 0.07457(18) 0.0683(12) Uani 1 1 d . . . . .
H13 H 0.631486 0.468328 0.035336 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6642(3) 0.4551(2) 0.13267(16) 0.0511(8) Uani 1 1 d . . . . .
H14 H 0.689371 0.408101 0.132154 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8774(3) 0.2923(2) 0.16551(16) 0.0475(8) Uani 1 1 d . . . . .
C16 C 0.9100(4) 0.3319(3) 0.11618(19) 0.0761(13) Uani 1 1 d . . . . .
H16 H 0.941355 0.377081 0.124350 0.091 Uiso 1 1 calc R U . . .
C17 C 0.8946(5) 0.3025(5) 0.0536(2) 0.120(3) Uani 1 1 d . . . . .
H17 H 0.914649 0.329369 0.020085 0.143 Uiso 1 1 calc R U . . .
C18 C 0.8518(5) 0.2369(6) 0.0407(3) 0.134(4) Uani 1 1 d . . . . .
H18 H 0.843044 0.218482 -0.001173 0.161 Uiso 1 1 calc R U . . .
C19 C 0.8216(4) 0.1980(4) 0.0889(4) 0.115(3) Uani 1 1 d . . . . .
H19 H 0.791784 0.152548 0.079874 0.138 Uiso 1 1 calc R U . . .
C20 C 0.8340(3) 0.2246(3) 0.1521(2) 0.0739(13) Uani 1 1 d . . . . .
H20 H 0.813259 0.196838 0.184914 0.089 Uiso 1 1 calc R U . . .
C21 C 0.9760(2) 0.40341(16) 0.25431(15) 0.0385(7) Uani 1 1 d . . . . .
C22 C 0.9446(3) 0.4649(2) 0.2189(2) 0.0638(11) Uani 1 1 d . . . . .
H22 H 0.874598 0.467386 0.193237 0.077 Uiso 1 1 calc R U . . .
C23 C 1.0161(4) 0.5230(2) 0.2212(3) 0.0851(16) Uani 1 1 d . . . . .
H23 H 0.993888 0.563499 0.196577 0.102 Uiso 1 1 calc R U . . .
C24 C 1.1185(4) 0.5212(2) 0.2593(3) 0.0751(14) Uani 1 1 d . . . . .
H24 H 1.166199 0.560119 0.260592 0.090 Uiso 1 1 calc R U . . .
C25 C 1.1499(3) 0.4619(2) 0.2953(2) 0.0600(10) Uani 1 1 d . . . . .
H25 H 1.219077 0.460727 0.321918 0.072 Uiso 1 1 calc R U . . .
C26 C 1.0798(3) 0.4028(2) 0.29289(17) 0.0483(8) Uani 1 1 d . . . . .
H26 H 1.103128 0.362428 0.317550 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9735(2) 0.25981(17) 0.29553(16) 0.0405(7) Uani 1 1 d . . . . .
C28 C 1.0550(3) 0.2257(2) 0.2678(2) 0.0529(9) Uani 1 1 d . . . . .
H28 H 1.056746 0.231507 0.223917 0.063 Uiso 1 1 calc R U . . .
C29 C 1.1336(3) 0.1832(2) 0.3056(2) 0.0665(11) Uani 1 1 d . . . . .
H29 H 1.188400 0.160987 0.286998 0.080 Uiso 1 1 calc R U . . .
C30 C 1.1314(3) 0.1737(2) 0.3699(2) 0.0687(12) Uani 1 1 d . . . . .
H30 H 1.184522 0.145047 0.394919 0.082 Uiso 1 1 calc R U . . .
C31 C 1.0503(3) 0.2064(2) 0.3978(2) 0.0644(11) Uani 1 1 d . . . . .
H31 H 1.048673 0.199541 0.441629 0.077 Uiso 1 1 calc R U . . .
C32 C 0.9712(3) 0.2494(2) 0.36079(17) 0.0496(8) Uani 1 1 d . . . . .
H32 H 0.916600 0.271370 0.379814 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4059(2) 0.30856(16) 0.23988(14) 0.0350(6) Uani 1 1 d . . . . .
C34 C 0.4192(3) 0.23754(18) 0.22355(17) 0.0484(8) Uani 1 1 d . . . . .
H34 H 0.480977 0.212323 0.244056 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3422(3) 0.2035(2) 0.17730(19) 0.0585(10) Uani 1 1 d . . . . .
H35 H 0.352604 0.155822 0.166892 0.070 Uiso 1 1 calc R U . . .
C36 C 0.2507(3) 0.2399(2) 0.1468(2) 0.0651(11) Uani 1 1 d . . . . .
H36 H 0.199547 0.217596 0.114985 0.078 Uiso 1 1 calc R U . . .
C37 C 0.2354(3) 0.3093(3) 0.1637(2) 0.0712(12) Uani 1 1 d . . . . .
H37 H 0.172309 0.333720 0.143880 0.085 Uiso 1 1 calc R U . . .
C38 C 0.3124(3) 0.3440(2) 0.20994(18) 0.0523(8) Uani 1 1 d . . . . .
H38 H 0.300600 0.391346 0.220704 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4711(2) 0.44056(15) 0.31367(16) 0.0374(6) Uani 1 1 d . . . . .
C40 C 0.4722(3) 0.46649(19) 0.37581(19) 0.0534(9) Uani 1 1 d . . . . .
H40 H 0.491301 0.436221 0.411259 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4450(4) 0.5375(2) 0.3854(3) 0.0721(13) Uani 1 1 d . . . . .
H41 H 0.447388 0.554754 0.427261 0.087 Uiso 1 1 calc R U . . .
C42 C 0.4149(4) 0.5818(2) 0.3336(3) 0.0788(15) Uani 1 1 d . . . . .
H42 H 0.395387 0.629009 0.340335 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4132(3) 0.5575(2) 0.2717(3) 0.0676(12) Uani 1 1 d . . . . .
H43 H 0.392225 0.587930 0.236542 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4430(3) 0.48727(18) 0.26172(19) 0.0489(8) Uani 1 1 d . . . . .
H44 H 0.444214 0.471224 0.219807 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4898(2) 0.30579(16) 0.37528(14) 0.0358(6) Uani 1 1 d . . . . .
C46 C 0.5747(3) 0.2846(2) 0.42388(16) 0.0505(8) Uani 1 1 d . . . . .
H46 H 0.647905 0.287233 0.417540 0.061 Uiso 1 1 calc R U . . .
C47 C 0.5506(3) 0.2594(3) 0.48224(19) 0.0693(12) Uani 1 1 d . . . . .
H47 H 0.607816 0.243803 0.514370 0.083 Uiso 1 1 calc R U . . .
C48 C 0.4430(3) 0.2572(3) 0.49305(19) 0.0673(12) Uani 1 1 d . . . . .
H48 H 0.427694 0.242242 0.532932 0.081 Uiso 1 1 calc R U . . .
C49 C 0.3583(3) 0.2774(2) 0.44446(19) 0.0600(10) Uani 1 1 d . . . . .
H49 H 0.285209 0.275056 0.451133 0.072 Uiso 1 1 calc R U . . .
C50 C 0.3812(3) 0.3011(2) 0.38578(17) 0.0475(8) Uani 1 1 d . . . . .
H50 H 0.323240 0.313982 0.352944 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.70583(7) 0.22017(4) 0.30732(4) 0.04582(18) Uani 1 1 d . . . . .
F1 F 0.9323(2) 0.56559(16) 0.35755(13) 0.0909(9) Uani 1 1 d . . . . .
F2 F 0.6923(2) 0.45216(16) 0.47675(11) 0.0801(8) Uani 1 1 d . . . . .
N1 N 0.76700(19) 0.39025(13) 0.35912(11) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.7292(2) 0.49434(13) 0.29912(12) 0.0356(5) Uani 1 1 d . . . . .
N3 N 0.69683(18) 0.45074(12) 0.25107(11) 0.0300(5) Uani 1 1 d . . . . .
O1 O 0.5910(2) 0.28722(16) 0.14021(12) 0.0631(7) Uani 1 1 d . . . . .
O2 O 0.80964(19) 0.35976(12) 0.41162(10) 0.0436(5) Uani 1 1 d . . . . .
P1 P 0.88332(6) 0.32562(4) 0.24785(4) 0.03242(16) Uani 1 1 d . . . . .
P2 P 0.51522(6) 0.34860(4) 0.30065(3) 0.02979(14) Uani 1 1 d . . . . .
Ru1 Ru 0.69801(2) 0.34373(2) 0.27129(2) 0.02771(7) 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
C1 O1 1.139(4) . ?
C1 Ru1 1.881(3) . ?
C2 C3 1.477(4) . ?
C2 N1 1.343(4) . ?
C2 N2 1.349(4) . ?
C3 C4 1.381(5) . ?
C3 C8 1.383(5) . ?
C4 C5 1.383(5) . ?
C4 F1 1.339(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(5) . ?
C8 F2 1.353(4) . ?
C9 C10 1.393(4) . ?
C9 C14 1.377(4) . ?
C9 N3 1.444(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(6) . ?
C15 C20 1.381(6) . ?
C15 P1 1.823(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.342(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.346(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(5) . ?
C21 C26 1.382(5) . ?
C21 P1 1.833(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.356(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(4) . ?
C27 C32 1.385(5) . ?
C27 P1 1.828(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(4) . ?
C33 C38 1.376(4) . ?
C33 P2 1.837(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.363(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(5) . ?
C39 C44 1.390(5) . ?
C39 P2 1.835(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.364(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(4) . ?
C45 C50 1.387(4) . ?
C45 P2 1.829(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(5) . ?
C50 H50 0.9300 . ?
Cl1 Ru1 2.4239(8) . ?
N1 O2 1.267(3) . ?
N1 Ru1 2.076(2) . ?
N2 N3 1.301(3) . ?
N3 Ru1 2.042(2) . ?
P1 Ru1 2.4257(7) . ?
P2 Ru1 2.4223(7) . ?

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 C1 Ru1 178.3(3) . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 N2 118.8(3) . . ?
N2 C2 C3 119.1(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 C8 114.8(3) . . ?
C8 C3 C2 122.9(3) . . ?
C3 C4 C5 123.3(4) . . ?
F1 C4 C3 118.2(3) . . ?
F1 C4 C5 118.5(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 123.7(4) . . ?
F2 C8 C3 118.2(3) . . ?
F2 C8 C7 118.2(4) . . ?
C10 C9 N3 120.8(3) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 N3 120.0(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.2(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 P1 123.6(3) . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 P1 117.1(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.5(6) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(7) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(6) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 119.5(6) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 P1 120.4(3) . . ?
C26 C21 C22 117.5(3) . . ?
C26 C21 P1 122.0(3) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P1 119.2(3) . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 P1 121.3(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.1(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P2 117.3(2) . . ?
C38 C33 C34 118.1(3) . . ?
C38 C33 P2 124.6(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 120.3(4) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 118.5(3) . . ?
C40 C39 P2 120.7(3) . . ?
C44 C39 P2 120.7(3) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C50 119.0(3) . . ?
C46 C45 P2 122.5(2) . . ?
C50 C45 P2 118.2(2) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C2 N1 Ru1 112.46(19) . . ?
O2 N1 C2 119.0(2) . . ?
O2 N1 Ru1 128.57(19) . . ?
N3 N2 C2 114.8(2) . . ?
C9 N3 Ru1 130.51(18) . . ?
N2 N3 C9 112.0(2) . . ?
N2 N3 Ru1 117.48(18) . . ?
C15 P1 C21 105.26(16) . . ?
C15 P1 C27 102.02(16) . . ?
C15 P1 Ru1 110.71(10) . . ?
C21 P1 Ru1 117.57(10) . . ?
C27 P1 C21 100.67(14) . . ?
C27 P1 Ru1 118.68(10) . . ?
C33 P2 Ru1 113.72(10) . . ?
C39 P2 C33 106.62(14) . . ?
C39 P2 Ru1 112.44(9) . . ?
C45 P2 C33 101.69(13) . . ?
C45 P2 C39 100.59(14) . . ?
C45 P2 Ru1 120.12(10) . . ?
C1 Ru1 Cl1 86.97(11) . . ?
C1 Ru1 N1 175.21(12) . . ?
C1 Ru1 N3 99.09(12) . . ?
C1 Ru1 P1 91.99(9) . . ?
C1 Ru1 P2 88.67(9) . . ?
Cl1 Ru1 P1 86.70(3) . . ?
N1 Ru1 Cl1 97.72(7) . . ?
N1 Ru1 P1 89.24(7) . . ?
N1 Ru1 P2 90.63(6) . . ?
N3 Ru1 Cl1 173.88(7) . . ?
N3 Ru1 N1 76.20(9) . . ?
N3 Ru1 P1 93.88(6) . . ?
N3 Ru1 P2 92.42(6) . . ?
P2 Ru1 Cl1 86.85(3) . . ?
P2 Ru1 P1 173.48(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -176.7(4) . . . . ?
C2 C3 C4 F1 2.5(6) . . . . ?
C2 C3 C8 C7 176.0(4) . . . . ?
C2 C3 C8 F2 -3.5(5) . . . . ?
C2 N2 N3 C9 -178.5(2) . . . . ?
C2 N2 N3 Ru1 3.7(3) . . . . ?
C3 C2 N1 O2 -2.2(4) . . . . ?
C3 C2 N1 Ru1 179.2(2) . . . . ?
C3 C2 N2 N3 177.2(2) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C4 C3 C8 C7 -0.7(6) . . . . ?
C4 C3 C8 F2 179.7(4) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C5 C6 C7 C8 0.8(9) . . . . ?
C6 C7 C8 C3 0.3(8) . . . . ?
C6 C7 C8 F2 179.8(5) . . . . ?
C8 C3 C4 C5 0.2(6) . . . . ?
C8 C3 C4 F1 179.3(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C9 C14 C13 -1.3(5) . . . . ?
C10 C9 N3 N2 -23.4(4) . . . . ?
C10 C9 N3 Ru1 154.1(2) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C9 0.2(6) . . . . ?
C14 C9 C10 C11 1.9(5) . . . . ?
C14 C9 N3 N2 155.5(3) . . . . ?
C14 C9 N3 Ru1 -27.1(4) . . . . ?
C15 C16 C17 C18 -1.5(8) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C16 C15 P1 C21 -16.9(4) . . . . ?
C16 C15 P1 C27 -121.6(3) . . . . ?
C16 C15 P1 Ru1 111.1(3) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C19 C20 C15 0.5(8) . . . . ?
C20 C15 C16 C17 1.9(6) . . . . ?
C20 C15 P1 C21 165.5(3) . . . . ?
C20 C15 P1 C27 60.8(3) . . . . ?
C20 C15 P1 Ru1 -66.5(3) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C22 C21 P1 C15 67.5(3) . . . . ?
C22 C21 P1 C27 173.3(3) . . . . ?
C22 C21 P1 Ru1 -56.2(3) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
C26 C21 C22 C23 1.4(6) . . . . ?
C26 C21 P1 C15 -111.0(3) . . . . ?
C26 C21 P1 C27 -5.2(3) . . . . ?
C26 C21 P1 Ru1 125.3(2) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C27 C32 C31 0.8(5) . . . . ?
C28 C27 P1 C15 30.2(3) . . . . ?
C28 C27 P1 C21 -78.1(3) . . . . ?
C28 C27 P1 Ru1 152.1(2) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C27 -0.1(6) . . . . ?
C32 C27 C28 C29 -1.1(5) . . . . ?
C32 C27 P1 C15 -157.6(3) . . . . ?
C32 C27 P1 C21 94.1(3) . . . . ?
C32 C27 P1 Ru1 -35.7(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C33 C38 C37 -1.4(6) . . . . ?
C34 C33 P2 C39 -177.9(2) . . . . ?
C34 C33 P2 C45 -72.9(3) . . . . ?
C34 C33 P2 Ru1 57.7(3) . . . . ?
C34 C35 C36 C37 -1.5(7) . . . . ?
C35 C36 C37 C38 1.7(7) . . . . ?
C36 C37 C38 C33 -0.2(7) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
C38 C33 P2 C39 1.9(3) . . . . ?
C38 C33 P2 C45 106.8(3) . . . . ?
C38 C33 P2 Ru1 -122.6(3) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C40 C39 C44 C43 -2.2(5) . . . . ?
C40 C39 P2 C33 130.4(3) . . . . ?
C40 C39 P2 C45 24.7(3) . . . . ?
C40 C39 P2 Ru1 -104.3(2) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C42 C43 C44 C39 2.1(5) . . . . ?
C44 C39 C40 C41 0.5(5) . . . . ?
C44 C39 P2 C33 -54.1(3) . . . . ?
C44 C39 P2 C45 -159.8(2) . . . . ?
C44 C39 P2 Ru1 71.2(3) . . . . ?
C45 C46 C47 C48 -2.0(7) . . . . ?
C46 C45 C50 C49 1.7(5) . . . . ?
C46 C45 P2 C33 141.9(3) . . . . ?
C46 C45 P2 C39 -108.5(3) . . . . ?
C46 C45 P2 Ru1 15.4(3) . . . . ?
C46 C47 C48 C49 2.8(7) . . . . ?
C47 C48 C49 C50 -1.4(7) . . . . ?
C48 C49 C50 C45 -0.9(6) . . . . ?
C50 C45 C46 C47 -0.3(6) . . . . ?
C50 C45 P2 C33 -44.6(3) . . . . ?
C50 C45 P2 C39 65.0(3) . . . . ?
C50 C45 P2 Ru1 -171.1(2) . . . . ?
F1 C4 C5 C6 -178.3(5) . . . . ?
N1 C2 C3 C4 122.6(4) . . . . ?
N1 C2 C3 C8 -53.9(5) . . . . ?
N1 C2 N2 N3 0.4(4) . . . . ?
N2 C2 C3 C4 -54.1(4) . . . . ?
N2 C2 C3 C8 129.4(4) . . . . ?
N2 C2 N1 O2 174.5(2) . . . . ?
N2 C2 N1 Ru1 -4.1(3) . . . . ?
N3 C9 C10 C11 -179.2(3) . . . . ?
N3 C9 C14 C13 179.8(3) . . . . ?
P1 C15 C16 C17 -175.7(4) . . . . ?
P1 C15 C20 C19 176.3(3) . . . . ?
P1 C21 C22 C23 -177.1(4) . . . . ?
P1 C21 C26 C25 178.0(3) . . . . ?
P1 C27 C28 C29 171.2(3) . . . . ?
P1 C27 C32 C31 -171.4(3) . . . . ?
P2 C33 C34 C35 -178.7(3) . . . . ?
P2 C33 C38 C37 178.9(3) . . . . ?
P2 C39 C40 C41 176.1(3) . . . . ?
P2 C39 C44 C43 -177.8(3) . . . . ?
P2 C45 C46 C47 173.2(3) . . . . ?
P2 C45 C50 C49 -172.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 336.0 76.7 '1.8 CH2Cl2'
2 0.000 0.500 0.000 336.0 76.7 '1.8 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with superglue'
_olex2_submission_special_instructions 'No special instructions were received'
