# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound-1_mo
_database_code_depnum_ccdc_archive 'CCDC 2092253'
loop_
_audit_author_name
_audit_author_address
'Harish S Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N6 P'
_chemical_formula_sum            'C34 H25 N6 P'
_chemical_formula_weight         548.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.7930(4)
_cell_length_b                   9.8098(4)
_cell_length_c                   28.7992(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.800(4)
_cell_angle_gamma                90
_cell_volume                     2752.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4840
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00  36.00  258
  2  ω    -53.00  19.00   0.50   10.00    --  -20.00 -72.00-108.00  144
  3  ω    -87.00  -8.00   0.50   10.00    --  -20.00 -72.00-180.00  158
  4  ω    -30.00  30.00   0.50   10.00    --  -20.00  72.00 108.00  120
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0302533000
_diffrn_orient_matrix_UB_12      -0.0491882000
_diffrn_orient_matrix_UB_13      0.0159280000
_diffrn_orient_matrix_UB_21      -0.0560497000
_diffrn_orient_matrix_UB_22      0.0066452000
_diffrn_orient_matrix_UB_23      0.0136337000
_diffrn_orient_matrix_UB_31      -0.0352330000
_diffrn_orient_matrix_UB_32      -0.0525746000
_diffrn_orient_matrix_UB_33      -0.0131723000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3898
_reflns_number_total             4836
_reflns_odcompleteness_completeness 90.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.11
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1094
_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:
 C34(H34), C2(H2), C10(H10), C8(H8), C22(H22), C16(H16), C33(H33), C11(H11),
 C14(H14), C19(H19), C12(H12), C32(H32), C3(H3), C30(H30), C4(H4), C5(H5),
 C17(H17), C31(H31), C18(H18), C13(H13), C28(H28), C24(H24), C26(H26), C25(H25),
  C27(H27)
;
_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
P1 P 0.29871(5) 0.26778(5) 0.31037(2) 0.02352(15) Uani 1 1 d . . . . .
N1 N 0.13961(16) 0.25081(17) 0.39504(5) 0.0248(4) Uani 1 1 d . . . . .
N4 N 0.57755(17) 0.38173(18) 0.35502(5) 0.0269(4) Uani 1 1 d . . . . .
N6 N 0.50413(18) 0.45442(19) 0.41812(6) 0.0315(4) Uani 1 1 d . . . . .
N5 N 0.49959(18) 0.34932(19) 0.38980(6) 0.0316(4) Uani 1 1 d . . . . .
N3 N -0.01395(18) 0.40666(19) 0.39412(6) 0.0327(4) Uani 1 1 d . . . . .
N2 N 0.01431(18) 0.28946(19) 0.37515(6) 0.0340(4) Uani 1 1 d . . . . .
C7 C 0.09168(19) 0.4437(2) 0.42612(7) 0.0241(5) Uani 1 1 d . . . . .
C21 C 0.5835(2) 0.5551(2) 0.40159(7) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.5880(2) 0.2950(2) 0.31554(7) 0.0265(5) Uani 1 1 d . . . . .
C34 C 0.1239(2) 0.0985(2) 0.24767(7) 0.0285(5) Uani 1 1 d . . . . .
H34 H 0.1402 0.0258 0.2693 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4712(2) 0.2367(2) 0.29155(7) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.3390(2) -0.0115(2) 0.33848(7) 0.0286(5) Uani 1 1 d . . . . .
H2 H 0.3936 -0.0212 0.3132 0.034 Uiso 1 1 calc R . . . .
C1 C 0.2798(2) 0.1151(2) 0.34640(7) 0.0236(4) Uani 1 1 d . . . . .
C29 C 0.1873(2) 0.2240(2) 0.25709(7) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.2000(2) 0.5930(2) 0.48893(7) 0.0297(5) Uani 1 1 d . . . . .
H10 H 0.2760 0.5324 0.4925 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0910(2) 0.5664(2) 0.45507(7) 0.0250(5) Uani 1 1 d . . . . .
C6 C 0.2007(2) 0.1234(2) 0.38385(7) 0.0246(5) Uani 1 1 d . . . . .
C8 C 0.1899(2) 0.3442(2) 0.42652(7) 0.0270(5) Uani 1 1 d . . . . .
H8 H 0.2756 0.3416 0.4451 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6313(2) 0.5076(2) 0.36173(7) 0.0285(5) Uani 1 1 d . . . . .
H22 H 0.6902 0.5537 0.3427 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4920(2) 0.1617(2) 0.25157(7) 0.0303(5) Uani 1 1 d . . . . .
H16 H 0.4154 0.1194 0.2344 0.036 Uiso 1 1 calc R . . . .
C33 C 0.0372(2) 0.0785(2) 0.20704(7) 0.0322(5) Uani 1 1 d . . . . .
H33 H -0.0038 -0.0082 0.2007 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6028(2) 0.6888(2) 0.42412(7) 0.0294(5) Uani 1 1 d . . . . .
C11 C 0.1989(2) 0.7063(2) 0.51741(7) 0.0331(5) Uani 1 1 d . . . . .
H11 H 0.2735 0.7228 0.5405 0.040 Uiso 1 1 calc R . . . .
C14 C -0.0189(2) 0.6567(2) 0.45064(7) 0.0290(5) Uani 1 1 d . . . . .
H14 H -0.0943 0.6403 0.4279 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7181(2) 0.2787(2) 0.30117(8) 0.0336(5) Uani 1 1 d . . . . .
H19 H 0.7958 0.3173 0.3188 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0894(2) 0.7956(2) 0.51236(7) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.0889 0.8741 0.5317 0.038 Uiso 1 1 calc R . . . .
C32 C 0.0102(2) 0.1841(2) 0.17578(7) 0.0353(5) Uani 1 1 d . . . . .
H32 H -0.0497 0.1703 0.1481 0.042 Uiso 1 1 calc R . . . .
C3 C 0.3201(2) -0.1229(2) 0.36658(7) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.3606 -0.2080 0.3602 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1582(2) 0.3296(2) 0.22514(7) 0.0344(5) Uani 1 1 d . . . . .
H30 H 0.1992 0.4164 0.2312 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2427(2) -0.1109(2) 0.40373(7) 0.0324(5) Uani 1 1 d . . . . .
H4 H 0.2308 -0.1871 0.4233 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1826(2) 0.0129(2) 0.41241(7) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.1290 0.0219 0.4380 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6205(2) 0.1472(2) 0.23624(8) 0.0341(5) Uani 1 1 d . . . . .
H17 H 0.6311 0.0968 0.2086 0.041 Uiso 1 1 calc R . . . .
C31 C 0.0707(2) 0.3100(3) 0.18476(8) 0.0395(6) Uani 1 1 d . . . . .
H31 H 0.0523 0.3829 0.1633 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7337(2) 0.2058(2) 0.26105(8) 0.0368(6) Uani 1 1 d . . . . .
H18 H 0.8220 0.1961 0.2505 0.044 Uiso 1 1 calc R . . . .
C13 C -0.0195(2) 0.7701(2) 0.47905(8) 0.0334(5) Uani 1 1 d . . . . .
H13 H -0.0953 0.8311 0.4757 0.040 Uiso 1 1 calc R . . . .
C28 C 0.5673(2) 0.7109(2) 0.46908(8) 0.0338(5) Uani 1 1 d . . . . .
H28 H 0.5299 0.6386 0.4857 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6554(2) 0.7971(2) 0.40014(8) 0.0373(6) Uani 1 1 d . . . . .
H24 H 0.6798 0.7837 0.3694 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6391(2) 0.9437(3) 0.46601(10) 0.0475(7) Uani 1 1 d . . . . .
H26 H 0.6527 1.0301 0.4807 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6725(2) 0.9248(3) 0.42097(10) 0.0465(7) Uani 1 1 d . . . . .
H25 H 0.7070 0.9987 0.4043 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5863(2) 0.8375(3) 0.48955(9) 0.0421(6) Uani 1 1 d . . . . .
H27 H 0.5625 0.8514 0.5204 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C15 1.851(2) . ?
P1 C1 1.842(2) . ?
P1 C29 1.842(2) . ?
N1 N2 1.355(2) . ?
N1 C6 1.436(3) . ?
N1 C8 1.346(3) . ?
N4 N5 1.357(2) . ?
N4 C20 1.432(3) . ?
N4 C22 1.349(3) . ?
N6 N5 1.313(2) . ?
N6 C21 1.371(3) . ?
N3 N2 1.314(2) . ?
N3 C7 1.363(3) . ?
C7 C9 1.465(3) . ?
C7 C8 1.369(3) . ?
C21 C22 1.365(3) . ?
C21 C23 1.467(3) . ?
C20 C15 1.397(3) . ?
C20 C19 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C29 1.392(3) . ?
C34 C33 1.389(3) . ?
C15 C16 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.399(3) . ?
C2 C3 1.383(3) . ?
C1 C6 1.393(3) . ?
C29 C30 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.396(3) . ?
C10 C11 1.382(3) . ?
C9 C14 1.390(3) . ?
C6 C5 1.383(3) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C31 H31 0.9500 . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(4) . ?
C26 C27 1.372(4) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C15 100.24(9) . . ?
C29 P1 C15 101.48(9) . . ?
C29 P1 C1 101.23(9) . . ?
N2 N1 C6 121.90(16) . . ?
C8 N1 N2 110.37(17) . . ?
C8 N1 C6 127.67(17) . . ?
N5 N4 C20 122.49(17) . . ?
C22 N4 N5 110.43(16) . . ?
C22 N4 C20 126.88(17) . . ?
N5 N6 C21 109.57(16) . . ?
N6 N5 N4 106.76(16) . . ?
N2 N3 C7 109.67(17) . . ?
N3 N2 N1 106.79(16) . . ?
N3 C7 C9 123.84(18) . . ?
N3 C7 C8 107.46(18) . . ?
C8 C7 C9 128.66(18) . . ?
N6 C21 C23 122.87(18) . . ?
C22 C21 N6 107.49(18) . . ?
C22 C21 C23 129.6(2) . . ?
C15 C20 N4 121.04(18) . . ?
C19 C20 N4 116.50(18) . . ?
C19 C20 C15 122.37(19) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C29 120.8(2) . . ?
C20 C15 P1 120.88(15) . . ?
C20 C15 C16 116.30(18) . . ?
C16 C15 P1 122.72(16) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.56(19) . . ?
C2 C1 P1 124.26(15) . . ?
C6 C1 P1 118.98(15) . . ?
C6 C1 C2 116.76(18) . . ?
C34 C29 P1 125.70(16) . . ?
C34 C29 C30 118.05(19) . . ?
C30 C29 P1 116.12(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C10 C9 C7 120.30(18) . . ?
C14 C9 C7 121.31(18) . . ?
C14 C9 C10 118.36(19) . . ?
C1 C6 N1 120.09(17) . . ?
C5 C6 N1 117.89(17) . . ?
C5 C6 C1 121.97(19) . . ?
N1 C8 C7 105.71(18) . . ?
N1 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N4 C22 C21 105.74(18) . . ?
N4 C22 H22 127.1 . . ?
C21 C22 H22 127.1 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C28 C23 C21 121.2(2) . . ?
C28 C23 C24 118.8(2) . . ?
C24 C23 C21 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.3 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(2) . . ?
C31 C32 H32 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.5 . . ?

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
P1 C15 C16 C17 175.55(17) . . . . ?
P1 C1 C6 N1 -2.4(2) . . . . ?
P1 C1 C6 C5 -179.74(15) . . . . ?
P1 C29 C30 C31 -177.16(17) . . . . ?
N1 C6 C5 C4 -178.21(18) . . . . ?
N4 C20 C15 P1 -0.8(3) . . . . ?
N4 C20 C15 C16 175.57(18) . . . . ?
N4 C20 C19 C18 -174.6(2) . . . . ?
N6 C21 C22 N4 1.1(2) . . . . ?
N6 C21 C23 C28 14.6(3) . . . . ?
N6 C21 C23 C24 -164.29(19) . . . . ?
N5 N4 C20 C15 46.1(3) . . . . ?
N5 N4 C20 C19 -137.3(2) . . . . ?
N5 N4 C22 C21 -0.8(2) . . . . ?
N5 N6 C21 C22 -1.1(2) . . . . ?
N5 N6 C21 C23 176.68(17) . . . . ?
N3 C7 C9 C10 176.32(19) . . . . ?
N3 C7 C9 C14 -1.8(3) . . . . ?
N3 C7 C8 N1 -0.3(2) . . . . ?
N2 N1 C6 C1 88.1(2) . . . . ?
N2 N1 C6 C5 -94.5(2) . . . . ?
N2 N1 C8 C7 0.2(2) . . . . ?
N2 N3 C7 C9 -177.40(18) . . . . ?
N2 N3 C7 C8 0.3(2) . . . . ?
C7 N3 N2 N1 -0.2(2) . . . . ?
C7 C9 C14 C13 178.32(19) . . . . ?
C21 N6 N5 N4 0.6(2) . . . . ?
C21 C23 C28 C27 -179.92(19) . . . . ?
C21 C23 C24 C25 179.15(19) . . . . ?
C20 N4 N5 N6 -175.03(17) . . . . ?
C20 N4 C22 C21 174.11(18) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
C20 C19 C18 C17 -1.6(3) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
C34 C33 C32 C31 0.5(3) . . . . ?
C15 P1 C1 C2 -30.65(19) . . . . ?
C15 P1 C1 C6 150.09(16) . . . . ?
C15 P1 C29 C34 96.00(19) . . . . ?
C15 P1 C29 C30 -88.23(17) . . . . ?
C15 C20 C19 C18 1.9(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C2 C1 C6 N1 178.25(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C1 P1 C15 C20 -95.88(18) . . . . ?
C1 P1 C15 C16 88.00(18) . . . . ?
C1 P1 C29 C34 -7.0(2) . . . . ?
C1 P1 C29 C30 168.75(16) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C29 P1 C15 C20 160.31(17) . . . . ?
C29 P1 C15 C16 -15.8(2) . . . . ?
C29 P1 C1 C2 73.36(18) . . . . ?
C29 P1 C1 C6 -105.90(16) . . . . ?
C29 C34 C33 C32 -1.4(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C9 C7 C8 N1 177.24(18) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C14 C13 C12 0.0(3) . . . . ?
C6 N1 N2 N3 177.32(16) . . . . ?
C6 N1 C8 C7 -176.94(18) . . . . ?
C8 N1 N2 N3 0.0(2) . . . . ?
C8 N1 C6 C1 -95.1(2) . . . . ?
C8 N1 C6 C5 82.3(3) . . . . ?
C8 C7 C9 C10 -0.9(3) . . . . ?
C8 C7 C9 C14 -179.0(2) . . . . ?
C22 N4 N5 N6 0.1(2) . . . . ?
C22 N4 C20 C15 -128.2(2) . . . . ?
C22 N4 C20 C19 48.3(3) . . . . ?
C22 C21 C23 C28 -168.2(2) . . . . ?
C22 C21 C23 C24 12.9(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C33 C34 C29 P1 177.32(15) . . . . ?
C33 C34 C29 C30 1.6(3) . . . . ?
C33 C32 C31 C30 0.1(3) . . . . ?
C23 C21 C22 N4 -176.44(19) . . . . ?
C23 C28 C27 C26 0.6(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C11 C10 C9 C7 -178.13(19) . . . . ?
C11 C10 C9 C14 0.0(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C19 C20 C15 P1 -177.12(16) . . . . ?
C19 C20 C15 C16 -0.8(3) . . . . ?
C3 C2 C1 P1 -179.42(15) . . . . ?
C3 C2 C1 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
C24 C23 C28 C27 -1.1(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C27 C26 C25 C24 -1.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.986
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_compound-2_mo
_database_code_depnum_ccdc_archive 'CCDC 2092254'
loop_
_audit_author_name
_audit_author_address
'Harish S Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N6 P'
_chemical_formula_sum            'C34 H25 N6 P'
_chemical_formula_weight         548.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2750(4)
_cell_length_b                   11.2538(4)
_cell_length_c                   13.5669(4)
_cell_angle_alpha                67.759(3)
_cell_angle_beta                 72.500(3)
_cell_angle_gamma                86.226(3)
_cell_volume                     1382.80(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8840
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79494
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10291
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 108.00  360
  2  ω    -65.50  19.00   0.50    8.00    --  -20.00 -72.00-108.00  169
  3  ω    -78.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  194
  4  ω    -36.50  -7.50   0.50    8.00    --  -20.00 -72.00 -36.00   58
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104589000
_diffrn_orient_matrix_UB_12      0.0665348000
_diffrn_orient_matrix_UB_13      -0.0234773000
_diffrn_orient_matrix_UB_21      0.0696485000
_diffrn_orient_matrix_UB_22      0.0146232000
_diffrn_orient_matrix_UB_23      -0.0087094000
_diffrn_orient_matrix_UB_31      0.0171576000
_diffrn_orient_matrix_UB_32      -0.0031332000
_diffrn_orient_matrix_UB_33      -0.0536266000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4084
_reflns_number_total             4831
_reflns_odcompleteness_completeness 88.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.026
_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)+(0.0488P)²+0.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1100
_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:
 C2(H2), C30(H30), C4(H4), C34(H34), C3(H3), C5(H5), C32(H32), C16(H16),
 C8(H8), C33(H33), C31(H31), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24),
 C14(H14), C25(H25), C28(H28), C26(H26), C10(H10), C13(H13), C27(H27), C12(H12),
  C11(H11)
;
_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
P1 P 0.65541(5) 0.41730(5) 0.60233(4) 0.02423(14) Uani 1 1 d . . . . .
N6 N 0.39186(15) 0.17912(15) 0.93161(12) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.43366(15) 0.75459(15) 0.63340(13) 0.0277(4) Uani 1 1 d . . . . .
N5 N 0.32466(17) 0.26577(16) 0.97300(13) 0.0352(4) Uani 1 1 d . . . . .
N2 N 0.52097(17) 0.85921(16) 0.58157(14) 0.0377(4) Uani 1 1 d . . . . .
N4 N 0.40516(17) 0.36974(16) 0.92906(13) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.62221(17) 0.83461(16) 0.50688(14) 0.0364(4) Uani 1 1 d . . . . .
C2 C 0.82286(18) 0.50069(19) 0.37712(15) 0.0286(4) Uani 1 1 d . . . . .
H2 H 0.8505 0.4147 0.3956 0.034 Uiso 1 1 calc R . . . .
C29 C 0.75632(18) 0.27604(18) 0.60397(14) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.69495(17) 0.66482(18) 0.43093(15) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.73464(17) 0.53681(18) 0.46060(14) 0.0247(4) Uani 1 1 d . . . . .
C30 C 0.6920(2) 0.17092(18) 0.60476(15) 0.0304(4) Uani 1 1 d . . . . .
H30 H 0.5994 0.1750 0.6046 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8322(2) 0.7119(2) 0.23960(16) 0.0342(5) Uani 1 1 d . . . . .
H4 H 0.8644 0.7712 0.1646 0.041 Uiso 1 1 calc R . . . .
C34 C 0.89204(19) 0.26815(19) 0.60439(15) 0.0295(4) Uani 1 1 d . . . . .
H34 H 0.9375 0.3385 0.6051 0.035 Uiso 1 1 calc R . . . .
C3 C 0.87102(19) 0.5876(2) 0.26783(16) 0.0330(5) Uani 1 1 d . . . . .
H3 H 0.9310 0.5608 0.2125 0.040 Uiso 1 1 calc R . . . .
C20 C 0.63687(18) 0.44985(18) 0.80135(15) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.74573(19) 0.75100(19) 0.32073(16) 0.0321(4) Uani 1 1 d . . . . .
H5 H 0.7207 0.8378 0.3010 0.038 Uiso 1 1 calc R . . . .
C15 C 0.71444(18) 0.48102(17) 0.68901(15) 0.0245(4) Uani 1 1 d . . . . .
C21 C 0.52427(18) 0.35123(18) 0.85791(14) 0.0260(4) Uani 1 1 d . . . . .
C9 C 0.30720(18) 0.75325(18) 0.71540(15) 0.0281(4) Uani 1 1 d . . . . .
C32 C 0.8953(2) 0.0545(2) 0.60495(17) 0.0382(5) Uani 1 1 d . . . . .
H32 H 0.9429 -0.0209 0.6051 0.046 Uiso 1 1 calc R . . . .
C16 C 0.82267(18) 0.57334(18) 0.64368(15) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.8771 0.5941 0.5684 0.034 Uiso 1 1 calc R . . . .
C8 C 0.48034(18) 0.66251(18) 0.59224(15) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.4386 0.5798 0.6147 0.033 Uiso 1 1 calc R . . . .
C33 C 0.9614(2) 0.1582(2) 0.60379(16) 0.0350(5) Uani 1 1 d . . . . .
H33 H 1.0545 0.1543 0.6026 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7601(2) 0.0599(2) 0.60584(17) 0.0375(5) Uani 1 1 d . . . . .
H31 H 0.7143 -0.0115 0.6072 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8525(2) 0.6354(2) 0.70596(17) 0.0338(5) Uani 1 1 d . . . . .
H17 H 0.9269 0.6976 0.6736 0.041 Uiso 1 1 calc R . . . .
C7 C 0.60042(18) 0.71403(18) 0.51143(15) 0.0266(4) Uani 1 1 d . . . . .
C23 C 0.33092(19) 0.05395(19) 0.96760(15) 0.0295(4) Uani 1 1 d . . . . .
C18 C 0.7736(2) 0.6063(2) 0.81522(17) 0.0362(5) Uani 1 1 d . . . . .
H18 H 0.7920 0.6502 0.8576 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6683(2) 0.5135(2) 0.86263(16) 0.0334(5) Uani 1 1 d . . . . .
H19 H 0.6160 0.4924 0.9384 0.040 Uiso 1 1 calc R . . . .
C22 C 0.51552(19) 0.23028(18) 0.85965(15) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.5824 0.1902 0.8188 0.034 Uiso 1 1 calc R . . . .
C24 C 0.2245(2) 0.0086(2) 1.06653(16) 0.0365(5) Uani 1 1 d . . . . .
H24 H 0.1936 0.0601 1.1098 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2608(2) 0.64096(19) 0.80725(17) 0.0344(5) Uani 1 1 d . . . . .
H14 H 0.3135 0.5670 0.8169 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1645(2) -0.1122(2) 1.10114(18) 0.0423(5) Uani 1 1 d . . . . .
H25 H 0.0904 -0.1434 1.1679 0.051 Uiso 1 1 calc R . . . .
C28 C 0.3786(2) -0.0213(2) 0.90539(16) 0.0357(5) Uani 1 1 d . . . . .
H28 H 0.4516 0.0102 0.8379 0.043 Uiso 1 1 calc R . . . .
C26 C 0.2110(2) -0.1878(2) 1.03961(18) 0.0448(6) Uani 1 1 d . . . . .
H26 H 0.1688 -0.2708 1.0640 0.054 Uiso 1 1 calc R . . . .
C10 C 0.2334(2) 0.8628(2) 0.70021(17) 0.0359(5) Uani 1 1 d . . . . .
H10 H 0.2667 0.9396 0.6369 0.043 Uiso 1 1 calc R . . . .
C13 C 0.1363(2) 0.6379(2) 0.88518(18) 0.0396(5) Uani 1 1 d . . . . .
H13 H 0.1030 0.5610 0.9485 0.048 Uiso 1 1 calc R . . . .
C27 C 0.3188(2) -0.1434(2) 0.94249(18) 0.0436(5) Uani 1 1 d . . . . .
H27 H 0.3521 -0.1967 0.9011 0.052 Uiso 1 1 calc R . . . .
C12 C 0.0603(2) 0.7456(2) 0.87158(18) 0.0402(5) Uani 1 1 d . . . . .
H12 H -0.0253 0.7429 0.9249 0.048 Uiso 1 1 calc R . . . .
C11 C 0.1097(2) 0.8575(2) 0.77966(18) 0.0412(5) Uani 1 1 d . . . . .
H11 H 0.0580 0.9320 0.7709 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C29 1.8366(18) . ?
P1 C1 1.8476(18) . ?
P1 C15 1.8411(18) . ?
N6 N5 1.355(2) . ?
N6 C23 1.423(2) . ?
N6 C22 1.350(2) . ?
N3 N2 1.348(2) . ?
N3 C9 1.431(2) . ?
N3 C8 1.352(2) . ?
N5 N4 1.308(2) . ?
N2 N1 1.314(2) . ?
N4 C21 1.371(2) . ?
N1 C7 1.365(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(2) . ?
C2 C3 1.387(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.393(3) . ?
C6 C1 1.409(3) . ?
C6 C5 1.396(3) . ?
C6 C7 1.480(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(3) . ?
C4 C5 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(3) . ?
C3 H3 0.9500 . ?
C20 C15 1.408(2) . ?
C20 C21 1.466(3) . ?
C20 C19 1.397(3) . ?
C5 H5 0.9500 . ?
C15 C16 1.397(3) . ?
C21 C22 1.361(3) . ?
C9 C14 1.381(3) . ?
C9 C10 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C32 C31 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.364(3) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C23 C24 1.389(3) . ?
C23 C28 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(3) . ?
C27 H27 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 P1 C1 102.87(8) . . ?
C29 P1 C15 104.21(8) . . ?
C15 P1 C1 101.82(8) . . ?
N5 N6 C23 120.18(15) . . ?
C22 N6 N5 110.12(16) . . ?
C22 N6 C23 129.68(16) . . ?
N2 N3 C9 120.97(15) . . ?
N2 N3 C8 110.77(15) . . ?
C8 N3 C9 128.17(16) . . ?
N4 N5 N6 107.30(14) . . ?
N1 N2 N3 106.82(15) . . ?
N5 N4 C21 109.10(15) . . ?
N2 N1 C7 109.31(16) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.47(18) . . ?
C30 C29 P1 117.23(14) . . ?
C30 C29 C34 118.46(17) . . ?
C34 C29 P1 124.31(15) . . ?
C1 C6 C7 123.18(16) . . ?
C5 C6 C1 119.44(16) . . ?
C5 C6 C7 117.37(17) . . ?
C2 C1 P1 121.41(14) . . ?
C2 C1 C6 118.15(16) . . ?
C6 C1 P1 120.07(13) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.34(18) . . ?
C31 C30 H30 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.83(18) . . ?
C5 C4 H4 120.1 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.50(18) . . ?
C33 C34 H34 119.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.07(18) . . ?
C4 C3 H3 120.0 . . ?
C15 C20 C21 122.51(16) . . ?
C19 C20 C15 119.39(17) . . ?
C19 C20 C21 118.10(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.02(18) . . ?
C4 C5 H5 119.5 . . ?
C20 C15 P1 119.07(14) . . ?
C16 C15 P1 122.11(13) . . ?
C16 C15 C20 118.22(16) . . ?
N4 C21 C20 121.01(16) . . ?
C22 C21 N4 107.86(17) . . ?
C22 C21 C20 130.99(16) . . ?
C14 C9 N3 118.66(16) . . ?
C14 C9 C10 121.67(18) . . ?
C10 C9 N3 119.66(17) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.20(19) . . ?
C31 C32 H32 119.9 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.56(17) . . ?
C17 C16 H16 119.2 . . ?
N3 C8 H8 127.5 . . ?
N3 C8 C7 105.07(17) . . ?
C7 C8 H8 127.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.12(19) . . ?
C32 C33 H33 119.9 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.36(19) . . ?
C32 C31 H31 120.3 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.68(19) . . ?
C18 C17 H17 120.2 . . ?
N1 C7 C6 120.56(17) . . ?
C8 C7 N1 108.02(16) . . ?
C8 C7 C6 131.26(17) . . ?
C24 C23 N6 118.97(17) . . ?
C28 C23 N6 120.18(17) . . ?
C28 C23 C24 120.84(19) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.86(18) . . ?
C19 C18 H18 120.1 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.25(18) . . ?
C18 C19 H19 119.4 . . ?
N6 C22 C21 105.61(16) . . ?
N6 C22 H22 127.2 . . ?
C21 C22 H22 127.2 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 H24 120.4 . . ?
C9 C14 H14 120.5 . . ?
C9 C14 C13 118.92(18) . . ?
C13 C14 H14 120.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C23 C28 H28 120.4 . . ?
C23 C28 C27 119.28(19) . . ?
C27 C28 H28 120.4 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.51(19) . . ?
C11 C12 H12 120.2 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.04(19) . . ?
C12 C11 H11 119.5 . . ?

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
P1 C29 C30 C31 179.90(15) . . . . ?
P1 C29 C34 C33 -178.93(14) . . . . ?
P1 C15 C16 C17 169.71(14) . . . . ?
N6 N5 N4 C21 0.7(2) . . . . ?
N6 C23 C24 C25 179.42(17) . . . . ?
N6 C23 C28 C27 179.32(18) . . . . ?
N3 N2 N1 C7 -0.5(2) . . . . ?
N3 C9 C14 C13 -177.98(17) . . . . ?
N3 C9 C10 C11 178.42(17) . . . . ?
N3 C8 C7 N1 0.2(2) . . . . ?
N3 C8 C7 C6 -175.10(18) . . . . ?
N5 N6 C23 C24 -19.0(3) . . . . ?
N5 N6 C23 C28 161.86(17) . . . . ?
N5 N6 C22 C21 0.5(2) . . . . ?
N5 N4 C21 C20 -176.61(16) . . . . ?
N5 N4 C21 C22 -0.4(2) . . . . ?
N2 N3 C9 C14 -142.72(19) . . . . ?
N2 N3 C9 C10 38.4(3) . . . . ?
N2 N3 C8 C7 -0.5(2) . . . . ?
N2 N1 C7 C6 176.09(16) . . . . ?
N2 N1 C7 C8 0.2(2) . . . . ?
N4 C21 C22 N6 0.0(2) . . . . ?
C29 P1 C1 C2 14.48(16) . . . . ?
C29 P1 C1 C6 -172.70(14) . . . . ?
C29 P1 C15 C20 -98.32(15) . . . . ?
C29 P1 C15 C16 90.77(16) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C29 C34 C33 C32 -1.3(3) . . . . ?
C1 P1 C29 C30 -109.97(15) . . . . ?
C1 P1 C29 C34 69.99(16) . . . . ?
C1 P1 C15 C20 154.95(14) . . . . ?
C1 P1 C15 C16 -15.95(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C1 C6 C7 N1 141.03(19) . . . . ?
C1 C6 C7 C8 -44.2(3) . . . . ?
C30 C29 C34 C33 1.0(3) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
C3 C2 C1 P1 173.10(15) . . . . ?
C3 C2 C1 C6 0.2(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C20 C15 C16 C17 -1.3(3) . . . . ?
C20 C21 C22 N6 175.61(18) . . . . ?
C5 C6 C1 P1 -173.86(14) . . . . ?
C5 C6 C1 C2 -0.8(3) . . . . ?
C5 C6 C7 N1 -39.1(2) . . . . ?
C5 C6 C7 C8 135.7(2) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C15 P1 C29 C30 144.09(14) . . . . ?
C15 P1 C29 C34 -35.95(17) . . . . ?
C15 P1 C1 C2 122.25(15) . . . . ?
C15 P1 C1 C6 -64.93(15) . . . . ?
C15 C20 C21 N4 -139.15(18) . . . . ?
C15 C20 C21 C22 45.7(3) . . . . ?
C15 C20 C19 C18 0.0(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C21 C20 C15 P1 10.9(2) . . . . ?
C21 C20 C15 C16 -177.86(16) . . . . ?
C21 C20 C19 C18 179.33(18) . . . . ?
C9 N3 N2 N1 -176.07(16) . . . . ?
C9 N3 C8 C7 175.90(17) . . . . ?
C9 C14 C13 C12 -0.4(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C16 C17 C18 C19 1.8(3) . . . . ?
C8 N3 N2 N1 0.6(2) . . . . ?
C8 N3 C9 C14 41.2(3) . . . . ?
C8 N3 C9 C10 -137.7(2) . . . . ?
C33 C32 C31 C30 0.4(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C7 C6 C1 P1 6.0(2) . . . . ?
C7 C6 C1 C2 179.05(16) . . . . ?
C7 C6 C5 C4 -178.45(17) . . . . ?
C23 N6 N5 N4 177.88(15) . . . . ?
C23 N6 C22 C21 -177.99(17) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C23 C28 C27 C26 1.3(3) . . . . ?
C19 C20 C15 P1 -169.87(14) . . . . ?
C19 C20 C15 C16 1.4(3) . . . . ?
C19 C20 C21 N4 41.6(2) . . . . ?
C19 C20 C21 C22 -133.6(2) . . . . ?
C22 N6 N5 N4 -0.8(2) . . . . ?
C22 N6 C23 C24 159.39(19) . . . . ?
C22 N6 C23 C28 -19.8(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
C14 C13 C12 C11 -0.4(3) . . . . ?
C25 C26 C27 C28 -1.5(3) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C13 C12 C11 C10 0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_compound-4_sq
_database_code_depnum_ccdc_archive 'CCDC 2092256'
loop_
_audit_author_name
_audit_author_address
'Harish S Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Cl N6 O P2 Ru, Cl, H2 O'
_chemical_formula_sum            'C52 H44 Cl2 N6 O2 P2 Ru'
_chemical_formula_weight         1018.84
_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/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                   11.39402(17)
_cell_length_b                   14.92031(20)
_cell_length_c                   31.2242(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.5002(14)
_cell_angle_gamma                90
_cell_volume                     5291.82(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    68681
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1480
_cell_measurement_theta_min      1.9220
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            124950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   12.00    --  -20.00   0.00-180.00  360
  2  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00  36.00  258
  3  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00-180.00  258
  4  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00 -36.00  258
  5  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00 108.00  258
  6  ω    -58.00  70.00   0.50   12.00    --  -20.00  72.00-180.00  256
  7  ω    -59.00  58.00   0.50   12.00    --  -20.00  72.00 -36.00  234
  8  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00-108.00  258
  9  ω    -44.00  67.50   0.50   12.00    --  -20.00  72.00  36.00  223
 10  ω    -11.00  51.00   0.50   12.00    --  -20.00  72.00 108.00  124
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8317
_reflns_number_total             9330
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9330
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+9.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1291
_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,H) groups
2. Restrained distances
 C29-C30 \\sim C29-C34A
 with sigma of 0.02
 C29-C34 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C34A-C33A
 with sigma of 0.02
 C34-C33 \\sim C30A-C31A
 with sigma of 0.02
 C32-C33 \\sim C32A-C31A
 with sigma of 0.02
 C32-C31 \\sim C32A-C33A
 with sigma of 0.02
 C29-C33 \\sim C29-C31A
 with sigma of 0.04
 C29-C31 \\sim C29-C33A
 with sigma of 0.04
 C30-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-C32 \\sim C30A-C32A
 with sigma of 0.04
 C33-C31 \\sim C31A-C33A
 with sigma of 0.04
 C21-C22A \\sim C21-C22
 with sigma of 0.02
 C26-C25A \\sim C26-C25
 with sigma of 0.02
 C22A-C23A \\sim C22-C23
 with sigma of 0.02
 C25A-C24A \\sim C25-C24
 with sigma of 0.02
 C23A-C24A \\sim C23-C24
 with sigma of 0.02
 C21-C23A \\sim C21-C23
 with sigma of 0.04
 C26-C24A \\sim C26-C24
 with sigma of 0.04
 C22A-C24A \\sim C22-C24
 with sigma of 0.04
 C25A-C23A \\sim C25-C23
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C22A) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: C22A(0.4) H22A(0.4) C25A(0.4) H25A(0.4) C23A(0.4) H23A(0.4)
 C24A(0.4) H24A(0.4) C30(0.6) H30(0.6) C34(0.6) H34(0.6) C32(0.6) H32(0.6)
 C33(0.6) H33(0.6) C31(0.6) H31(0.6) C30A(0.4) H30A(0.4) C31A(0.4) H31A(0.4)
 C32A(0.4) H32A(0.4) C33A(0.4) H33A(0.4) C34A(0.4) H34A(0.4) C22(0.6) H22(0.6)
 C23(0.6) H23(0.6) C24(0.6) H24(0.6) C25(0.6) H25(0.6)
5.a Free rotating group:
 O2(H2A,H2B)
5.b Rotating group:
 O1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C42(H42), C51(H51), C14(H14), C48(H48), C11(H11), C52(H52),
 C39(H39), C28(H28), C38(H38), C49(H49), C50(H50), C8(H8), C43(H43), C46(H46),
 C9(H9), C36(H36), C10(H10), C16(H16), C6(H6), C37(H37), C44(H44), C45(H45),
 C2(H2), C20(H20), C19(H19), C17(H17), C18(H18), C5(H5), C3(H3), C4(H4),
 C22A(H22A), C25A(H25A), C23A(H23A), C24A(H24A), C30(H30), C34(H34), C32(H32),
 C33(H33), C31(H31), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A),
  C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37041(2) 0.44023(2) 0.65656(2) 0.02293(10) Uani 1 1 d . . . . .
P2 P 0.22451(8) 0.53397(6) 0.62216(3) 0.0230(2) Uani 1 1 d . . . . .
P1 P 0.36326(8) 0.32309(6) 0.61275(3) 0.0274(2) Uani 1 1 d . . . . .
N4 N 0.4957(3) 0.3685(2) 0.69499(9) 0.0271(7) Uani 1 1 d . . . . .
N1 N 0.2443(3) 0.3863(2) 0.69238(9) 0.0263(6) Uani 1 1 d . . . . .
N6 N 0.5920(3) 0.3386(2) 0.75380(10) 0.0361(8) Uani 1 1 d . . . . .
N5 N 0.5034(3) 0.3882(2) 0.73630(10) 0.0312(7) Uani 1 1 d . . . . .
N3 N 0.1102(3) 0.3919(2) 0.73558(10) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.1945(3) 0.4402(2) 0.71891(10) 0.0281(7) Uani 1 1 d . . . . .
C40 C 0.3310(3) 0.6005(2) 0.55199(12) 0.0298(8) Uani 1 1 d . . . . .
H40 H 0.3999 0.6025 0.5712 0.036 Uiso 1 1 calc R . . . .
C42 C 0.1891(3) 0.6495(3) 0.69020(12) 0.0312(8) Uani 1 1 d . . . . .
H42 H 0.1865 0.5957 0.7064 0.037 Uiso 1 1 calc R . . . .
C41 C 0.2129(3) 0.6452(2) 0.64727(12) 0.0263(8) Uani 1 1 d . . . . .
C51 C -0.1315(3) 0.5156(3) 0.63738(14) 0.0375(9) Uani 1 1 d . . . . .
H51 H -0.1934 0.5546 0.6441 0.045 Uiso 1 1 calc R . . . .
C35 C 0.2274(3) 0.5657(2) 0.56597(11) 0.0258(8) Uani 1 1 d . . . . .
C15 C 0.6182(4) 0.3425(3) 0.79975(13) 0.0402(10) Uani 1 1 d . . . . .
C14 C 0.6415(4) 0.2875(3) 0.72474(13) 0.0376(9) Uani 1 1 d . . . . .
H14 H 0.7057 0.2472 0.7296 0.045 Uiso 1 1 calc R . . . .
C47 C 0.0731(3) 0.4936(2) 0.62552(11) 0.0242(7) Uani 1 1 d . . . . .
C12 C 0.5944(3) 0.2681(2) 0.64387(12) 0.0306(8) Uani 1 1 d . . . . .
C48 C 0.0486(3) 0.4038(3) 0.61816(12) 0.0293(8) Uani 1 1 d . . . . .
H48 H 0.1099 0.3647 0.6111 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6984(4) 0.2210(3) 0.63949(14) 0.0354(9) Uani 1 1 d . . . . .
H11 H 0.7551 0.2170 0.6634 0.042 Uiso 1 1 calc R . . . .
C52 C -0.0196(3) 0.5492(3) 0.63459(13) 0.0323(8) Uani 1 1 d . . . . .
H52 H -0.0056 0.6114 0.6390 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3347(4) 0.6319(3) 0.51067(12) 0.0349(9) Uani 1 1 d . . . . .
H39 H 0.4057 0.6563 0.5016 0.042 Uiso 1 1 calc R . . . .
C28 C 0.1068(3) 0.3077(2) 0.72055(12) 0.0306(8) Uani 1 1 d . . . . .
H28 H 0.0547 0.2612 0.7276 0.037 Uiso 1 1 calc R . . . .
C38 C 0.2361(4) 0.6282(3) 0.48250(13) 0.0379(9) Uani 1 1 d . . . . .
H38 H 0.2393 0.6494 0.4539 0.046 Uiso 1 1 calc R . . . .
C49 C -0.0635(3) 0.3700(3) 0.62088(13) 0.0361(9) Uani 1 1 d . . . . .
H49 H -0.0782 0.3080 0.6161 0.043 Uiso 1 1 calc R . . . .
C50 C -0.1539(3) 0.4259(3) 0.63054(14) 0.0368(9) Uani 1 1 d . . . . .
H50 H -0.2310 0.4028 0.6325 0.044 Uiso 1 1 calc R . . . .
C8 C 0.5369(4) 0.2317(3) 0.57025(13) 0.0363(9) Uani 1 1 d . . . . .
H8 H 0.4814 0.2352 0.5460 0.044 Uiso 1 1 calc R . . . .
C7 C 0.5103(3) 0.2733(2) 0.60829(12) 0.0304(8) Uani 1 1 d . . . . .
C43 C 0.1692(4) 0.7304(3) 0.70972(13) 0.0368(9) Uani 1 1 d . . . . .
H43 H 0.1521 0.7320 0.7390 0.044 Uiso 1 1 calc R . . . .
C46 C 0.2158(4) 0.7244(3) 0.62442(14) 0.0391(10) Uani 1 1 d . . . . .
H46 H 0.2305 0.7231 0.5949 0.047 Uiso 1 1 calc R . . . .
C9 C 0.6400(4) 0.1857(3) 0.56648(14) 0.0394(10) Uani 1 1 d . . . . .
H9 H 0.6552 0.1580 0.5401 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5784(3) 0.3062(2) 0.68614(12) 0.0305(8) Uani 1 1 d . . . . .
C36 C 0.1279(4) 0.5626(3) 0.53708(13) 0.0339(9) Uani 1 1 d . . . . .
H36 H 0.0564 0.5388 0.5459 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7212(4) 0.1804(3) 0.60154(15) 0.0400(10) Uani 1 1 d . . . . .
H10 H 0.7927 0.1486 0.5995 0.048 Uiso 1 1 calc R . . . .
C27 C 0.1938(3) 0.3027(2) 0.69297(12) 0.0296(8) Uani 1 1 d . . . . .
C16 C 0.6614(4) 0.2663(3) 0.82065(15) 0.0506(12) Uani 1 1 d . . . . .
H16 H 0.6765 0.2133 0.8051 0.061 Uiso 1 1 calc R . . . .
C6 C 0.3671(4) 0.3908(3) 0.53061(12) 0.0392(10) Uani 1 1 d . . . . .
H6 H 0.4365 0.4204 0.5419 0.047 Uiso 1 1 calc R . . . .
C37 C 0.1329(4) 0.5939(3) 0.49559(13) 0.0400(10) Uani 1 1 d . . . . .
H37 H 0.0646 0.5918 0.4761 0.048 Uiso 1 1 calc R . . . .
C1 C 0.3066(4) 0.3344(3) 0.55667(13) 0.0351(9) Uani 1 1 d . . . . .
C44 C 0.1742(4) 0.8090(3) 0.68664(14) 0.0417(10) Uani 1 1 d . . . . .
H44 H 0.1615 0.8649 0.7001 0.050 Uiso 1 1 calc R . . . .
C45 C 0.1973(4) 0.8061(3) 0.64433(16) 0.0497(12) Uani 1 1 d . . . . .
H45 H 0.2009 0.8602 0.6284 0.060 Uiso 1 1 calc R . . . .
C21 C 0.2889(4) 0.2235(3) 0.63188(15) 0.0432(11) Uani 1 1 d D . . . .
C2 C 0.2046(4) 0.2925(4) 0.53907(16) 0.0545(13) Uani 1 1 d . . . . .
H2 H 0.1627 0.2527 0.5561 0.065 Uiso 1 1 calc R . . . .
C20 C 0.5982(4) 0.4203(3) 0.82132(14) 0.0469(11) Uani 1 1 d . . . . .
H20 H 0.5712 0.4724 0.8061 0.056 Uiso 1 1 calc R . . . .
C19 C 0.6177(5) 0.4220(4) 0.86573(15) 0.0544(12) Uani 1 1 d . . . . .
H19 H 0.6036 0.4753 0.8812 0.065 Uiso 1 1 calc R . . . .
C26 C 0.2232(4) 0.2243(3) 0.66783(15) 0.0466(12) Uani 1 1 d D . . . .
C17 C 0.6820(5) 0.2696(4) 0.86503(15) 0.0589(14) Uani 1 1 d . . . . .
H17 H 0.7132 0.2186 0.8801 0.071 Uiso 1 1 calc R . . . .
C18 C 0.6581(5) 0.3455(4) 0.88736(16) 0.0622(14) Uani 1 1 d . . . . .
H18 H 0.6691 0.3457 0.9178 0.075 Uiso 1 1 calc R . . . .
C5 C 0.3260(5) 0.4040(3) 0.48806(14) 0.0557(14) Uani 1 1 d . . . . .
H5 H 0.3686 0.4414 0.4702 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1642(5) 0.3086(5) 0.4969(2) 0.080(2) Uani 1 1 d . . . . .
H3 H 0.0935 0.2813 0.4852 0.096 Uiso 1 1 calc R . . . .
C4 C 0.2263(6) 0.3640(5) 0.47200(17) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.1985 0.3745 0.4429 0.092 Uiso 1 1 calc R . . . .
C22A C 0.3244(9) 0.1377(6) 0.6187(3) 0.030(2) Uani 0.4 1 d D U P A 1
H22A H 0.3776 0.1346 0.5968 0.036 Uiso 0.4 1 calc R . P A 1
C25A C 0.2062(13) 0.1420(7) 0.6916(4) 0.040(3) Uani 0.4 1 d D . P A 1
H25A H 0.1805 0.1441 0.7198 0.048 Uiso 0.4 1 calc R . P A 1
C23A C 0.2873(12) 0.0582(7) 0.6355(4) 0.043(3) Uani 0.4 1 d D . P A 1
H23A H 0.3021 0.0029 0.6218 0.052 Uiso 0.4 1 calc R . P A 1
C24A C 0.2282(14) 0.0598(7) 0.6724(5) 0.050(3) Uani 0.4 1 d D . P A 1
H24A H 0.2029 0.0056 0.6847 0.060 Uiso 0.4 1 calc R . P A 1
Cl1 Cl 0.53623(8) 0.49866(6) 0.62086(3) 0.0322(2) Uani 1 1 d . . . . .
Cl2 Cl 0.61093(9) 0.64605(7) 0.76333(4) 0.0481(3) Uani 1 1 d . . . . .
C29 C 0.0350(4) 0.4328(3) 0.76419(15) 0.0409(10) Uani 1 1 d D . . . .
C30 C 0.0036(6) 0.3793(4) 0.8004(2) 0.0388(16) Uani 0.6 1 d D . P B 1
H30 H 0.0333 0.3200 0.8041 0.047 Uiso 0.6 1 calc R . P B 1
C34 C -0.0054(8) 0.5162(5) 0.7614(3) 0.053(2) Uani 0.6 1 d D . P B 1
H34 H 0.0158 0.5533 0.7385 0.064 Uiso 0.6 1 calc R . P B 1
C32 C -0.1036(10) 0.5010(6) 0.8259(4) 0.059(3) Uani 0.6 1 d D . P B 1
H32 H -0.1462 0.5277 0.8476 0.071 Uiso 0.6 1 calc R . P B 1
C33 C -0.0761(15) 0.5500(7) 0.7904(4) 0.071(5) Uani 0.6 1 d D . P B 1
H33 H -0.1075 0.6086 0.7863 0.085 Uiso 0.6 1 calc R . P B 1
C31 C -0.0685(7) 0.4139(5) 0.8294(2) 0.0455(18) Uani 0.6 1 d D . P B 1
H31 H -0.0939 0.3773 0.8518 0.055 Uiso 0.6 1 calc R . P B 1
C30A C 0.0747(10) 0.5035(8) 0.7862(4) 0.054(3) Uani 0.4 1 d D . P B 2
H30A H 0.1552 0.5204 0.7873 0.065 Uiso 0.4 1 calc R . P B 2
C31A C -0.0045(13) 0.5513(10) 0.8074(5) 0.060(5) Uani 0.4 1 d D . P B 2
H31A H 0.0228 0.5954 0.8278 0.072 Uiso 0.4 1 calc R . P B 2
C32A C -0.1241(13) 0.5365(14) 0.7997(6) 0.058(5) Uani 0.4 1 d D . P B 2
H32A H -0.1780 0.5666 0.8164 0.069 Uiso 0.4 1 calc R . P B 2
C33A C -0.1649(10) 0.4787(9) 0.7681(5) 0.064(4) Uani 0.4 1 d D . P B 2
H33A H -0.2469 0.4744 0.7602 0.077 Uiso 0.4 1 calc R . P B 2
C34A C -0.0866(9) 0.4268(7) 0.7477(4) 0.048(3) Uani 0.4 1 d D . P B 2
H34A H -0.1111 0.3892 0.7242 0.058 Uiso 0.4 1 calc R . P B 2
O1 O 0.4044(2) 0.54707(16) 0.70367(8) 0.0290(6) Uani 1 1 d . . . . .
H1A H 0.3514 0.5459 0.7233 0.044 Uiso 1 1 d GR . . . .
H1B H 0.3931 0.6008 0.6914 0.044 Uiso 1 1 d GR . . . .
C22 C 0.2881(7) 0.1465(5) 0.6048(3) 0.0422(19) Uani 0.6 1 d D U P A 2
H22 H 0.3279 0.1486 0.5792 0.051 Uiso 0.6 1 calc R . P A 2
C23 C 0.2303(10) 0.0688(6) 0.6150(4) 0.062(3) Uani 0.6 1 d D . P A 2
H23 H 0.2353 0.0164 0.5980 0.074 Uiso 0.6 1 calc R . P A 2
C24 C 0.1656(11) 0.0691(5) 0.6504(4) 0.064(3) Uani 0.6 1 d D . P A 2
H24 H 0.1259 0.0160 0.6578 0.077 Uiso 0.6 1 calc R . P A 2
C25 C 0.1572(9) 0.1448(5) 0.6751(3) 0.047(3) Uani 0.6 1 d D . P A 2
H25 H 0.1061 0.1443 0.6978 0.057 Uiso 0.6 1 calc R . P A 2
O2 O 0.5310(4) 0.6865(3) 0.66645(16) 0.0815(13) Uani 1 1 d . . . . .
H2A H 0.5682 0.6485 0.6512 0.122 Uiso 1 1 d G . . . .
H2B H 0.5606 0.6781 0.6927 0.122 Uiso 1 1 d G . . . .


_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 P2 2.3650(9) . ?
Ru1 P1 2.2171(10) . ?
Ru1 N4 2.087(3) . ?
Ru1 N1 2.054(3) . ?
Ru1 Cl1 2.4296(9) . ?
Ru1 O1 2.183(2) . ?
P2 C41 1.844(4) . ?
P2 C35 1.820(4) . ?
P2 C47 1.838(4) . ?
P1 C7 1.848(4) . ?
P1 C1 1.826(4) . ?
P1 C21 1.833(4) . ?
N4 N5 1.319(4) . ?
N4 C13 1.367(5) . ?
N1 N2 1.315(4) . ?
N1 C27 1.373(5) . ?
N6 N5 1.333(4) . ?
N6 C15 1.443(5) . ?
N6 C14 1.343(5) . ?
N3 N2 1.339(4) . ?
N3 C28 1.339(5) . ?
N3 C29 1.424(5) . ?
C40 H40 0.9500 . ?
C40 C35 1.391(5) . ?
C40 C39 1.376(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(5) . ?
C42 C43 1.379(6) . ?
C41 C46 1.383(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(5) . ?
C51 C50 1.376(6) . ?
C35 C36 1.393(5) . ?
C15 C16 1.383(6) . ?
C15 C20 1.370(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(5) . ?
C47 C48 1.383(5) . ?
C47 C52 1.390(5) . ?
C12 C11 1.394(5) . ?
C12 C7 1.411(5) . ?
C12 C13 1.461(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(6) . ?
C52 H52 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.372(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.365(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.375(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(6) . ?
C50 H50 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.395(5) . ?
C8 C9 1.373(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.391(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(6) . ?
C10 H10 0.9500 . ?
C27 C26 1.462(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.391(6) . ?
C6 C5 1.387(6) . ?
C37 H37 0.9500 . ?
C1 C2 1.394(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(6) . ?
C45 H45 0.9500 . ?
C21 C26 1.398(6) . ?
C21 C22A 1.414(9) . ?
C21 C22 1.427(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(7) . ?
C26 C25A 1.457(12) . ?
C26 C25 1.433(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(8) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.345(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(10) . ?
C4 H4 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.376(12) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.395(13) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.380(14) . ?
C24A H24A 0.9500 . ?
C29 C30 1.452(7) . ?
C29 C34 1.328(8) . ?
C29 C30A 1.320(11) . ?
C29 C34A 1.442(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.354(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(12) . ?
C32 C31 1.361(11) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.361(15) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.384(15) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.364(16) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.373(13) . ?
C34A H34A 0.9500 . ?
O1 H1A 0.8947 . ?
O1 H1B 0.8933 . ?
C22 H22 0.9500 . ?
C22 C23 1.382(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(10) . ?
C25 H25 0.9500 . ?
O2 H2A 0.8707 . ?
O2 H2B 0.8696 . ?

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
P2 Ru1 Cl1 97.10(3) . . ?
P1 Ru1 P2 101.27(3) . . ?
P1 Ru1 Cl1 89.54(3) . . ?
N4 Ru1 P2 171.59(9) . . ?
N4 Ru1 P1 86.61(9) . . ?
N4 Ru1 Cl1 85.77(8) . . ?
N4 Ru1 O1 84.83(11) . . ?
N1 Ru1 P2 88.98(9) . . ?
N1 Ru1 P1 91.92(9) . . ?
N1 Ru1 N4 87.83(12) . . ?
N1 Ru1 Cl1 173.34(9) . . ?
N1 Ru1 O1 90.80(11) . . ?
O1 Ru1 P2 87.44(7) . . ?
O1 Ru1 P1 170.91(7) . . ?
O1 Ru1 Cl1 86.79(7) . . ?
C41 P2 Ru1 114.23(12) . . ?
C35 P2 Ru1 121.78(12) . . ?
C35 P2 C41 100.53(16) . . ?
C35 P2 C47 103.19(16) . . ?
C47 P2 Ru1 114.17(11) . . ?
C47 P2 C41 99.90(16) . . ?
C7 P1 Ru1 111.94(13) . . ?
C1 P1 Ru1 120.80(13) . . ?
C1 P1 C7 102.68(17) . . ?
C1 P1 C21 104.4(2) . . ?
C21 P1 Ru1 115.68(14) . . ?
C21 P1 C7 98.27(18) . . ?
N5 N4 Ru1 116.0(2) . . ?
N5 N4 C13 110.8(3) . . ?
C13 N4 Ru1 133.1(2) . . ?
N2 N1 Ru1 117.3(2) . . ?
N2 N1 C27 110.2(3) . . ?
C27 N1 Ru1 132.4(2) . . ?
N5 N6 C15 118.4(3) . . ?
N5 N6 C14 112.5(3) . . ?
C14 N6 C15 129.0(3) . . ?
N4 N5 N6 105.5(3) . . ?
N2 N3 C28 111.8(3) . . ?
N2 N3 C29 119.9(3) . . ?
C28 N3 C29 128.3(3) . . ?
N1 N2 N3 105.8(3) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C35 120.7(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.2(4) . . ?
C42 C41 P2 118.5(3) . . ?
C46 C41 P2 123.0(3) . . ?
C46 C41 C42 118.2(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.3(4) . . ?
C40 C35 P2 118.7(3) . . ?
C40 C35 C36 118.5(3) . . ?
C36 C35 P2 122.7(3) . . ?
C16 C15 N6 118.3(4) . . ?
C20 C15 N6 119.5(4) . . ?
C20 C15 C16 122.1(4) . . ?
N6 C14 H14 127.5 . . ?
N6 C14 C13 104.9(3) . . ?
C13 C14 H14 127.5 . . ?
C48 C47 P2 119.1(3) . . ?
C48 C47 C52 117.7(3) . . ?
C52 C47 P2 123.2(3) . . ?
C11 C12 C7 118.7(4) . . ?
C11 C12 C13 116.8(4) . . ?
C7 C12 C13 124.4(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.4 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C51 C52 C47 121.2(4) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
N3 C28 H28 127.2 . . ?
N3 C28 C27 105.6(3) . . ?
C27 C28 H28 127.2 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C9 C8 C7 122.7(4) . . ?
C12 C7 P1 121.7(3) . . ?
C8 C7 P1 120.1(3) . . ?
C8 C7 C12 117.8(4) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C41 C46 H46 119.7 . . ?
C41 C46 C45 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
N4 C13 C14 106.3(3) . . ?
N4 C13 C12 125.7(3) . . ?
C14 C13 C12 128.0(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.8 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N1 C27 C26 127.3(3) . . ?
C28 C27 N1 106.5(3) . . ?
C28 C27 C26 126.2(3) . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C17 117.9(5) . . ?
C17 C16 H16 121.1 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 120.0(5) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C6 C1 P1 117.6(3) . . ?
C6 C1 C2 118.5(4) . . ?
C2 C1 P1 123.9(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C26 C21 P1 123.0(3) . . ?
C26 C21 C22A 115.1(5) . . ?
C26 C21 C22 120.3(4) . . ?
C22A C21 P1 119.3(4) . . ?
C22 C21 P1 116.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C15 C20 H20 120.4 . . ?
C15 C20 C19 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C21 C26 C27 126.7(4) . . ?
C21 C26 C25A 120.2(6) . . ?
C21 C26 C25 116.2(5) . . ?
C25A C26 C27 110.9(6) . . ?
C25 C26 C27 115.6(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C21 C22A H22A 117.7 . . ?
C23A C22A C21 124.6(8) . . ?
C23A C22A H22A 117.7 . . ?
C26 C25A H25A 120.4 . . ?
C24A C25A C26 119.1(10) . . ?
C24A C25A H25A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C22A C23A C24A 119.1(10) . . ?
C24A C23A H23A 120.4 . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A C25A 119.3(10) . . ?
C23A C24A H24A 120.3 . . ?
N3 C29 C30 116.7(4) . . ?
N3 C29 C34A 111.0(5) . . ?
C34 C29 N3 125.8(5) . . ?
C34 C29 C30 117.4(5) . . ?
C30A C29 N3 118.1(6) . . ?
C30A C29 C34A 121.0(7) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C34 H34 119.1 . . ?
C29 C34 C33 121.8(7) . . ?
C33 C34 H34 119.1 . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(8) . . ?
C34 C33 C32 121.5(9) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
C29 C30A H30A 121.3 . . ?
C29 C30A C31A 117.3(11) . . ?
C31A C30A H30A 121.3 . . ?
C30A C31A H31A 119.6 . . ?
C30A C31A C32A 120.8(12) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A C31A 120.1(12) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 120.2 . . ?
C32A C33A C34A 119.6(11) . . ?
C34A C33A H33A 120.2 . . ?
C29 C34A H34A 121.9 . . ?
C33A C34A C29 116.2(9) . . ?
C33A C34A H34A 121.9 . . ?
Ru1 O1 H1A 110.8 . . ?
Ru1 O1 H1B 110.8 . . ?
H1A O1 H1B 103.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(8) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(8) . . ?
C25 C24 H24 119.4 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(7) . . ?
C24 C25 H25 119.0 . . ?
H2A O2 H2B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C41 C42 -58.1(3) . . . . ?
Ru1 P2 C41 C46 128.1(3) . . . . ?
Ru1 P2 C35 C40 -50.6(3) . . . . ?
Ru1 P2 C35 C36 134.0(3) . . . . ?
Ru1 P2 C47 C48 -44.3(3) . . . . ?
Ru1 P2 C47 C52 136.6(3) . . . . ?
Ru1 P1 C7 C12 37.1(3) . . . . ?
Ru1 P1 C7 C8 -149.2(3) . . . . ?
Ru1 P1 C1 C6 62.7(3) . . . . ?
Ru1 P1 C1 C2 -114.9(4) . . . . ?
Ru1 P1 C21 C26 10.6(5) . . . . ?
Ru1 P1 C21 C22A -150.4(6) . . . . ?
Ru1 P1 C21 C22 -177.5(5) . . . . ?
Ru1 N4 N5 N6 -176.7(2) . . . . ?
Ru1 N4 C13 C14 175.8(3) . . . . ?
Ru1 N4 C13 C12 -4.3(6) . . . . ?
Ru1 N1 N2 N3 175.1(2) . . . . ?
Ru1 N1 C27 C28 -174.3(3) . . . . ?
Ru1 N1 C27 C26 3.3(6) . . . . ?
P2 C41 C46 C45 174.9(4) . . . . ?
P2 C35 C36 C37 175.0(3) . . . . ?
P2 C47 C48 C49 179.1(3) . . . . ?
P2 C47 C52 C51 -179.1(3) . . . . ?
P1 C1 C2 C3 176.4(4) . . . . ?
P1 C21 C26 C27 6.1(8) . . . . ?
P1 C21 C26 C25A -155.4(7) . . . . ?
P1 C21 C26 C25 171.6(6) . . . . ?
P1 C21 C22A C23A 170.5(10) . . . . ?
P1 C21 C22 C23 -177.2(8) . . . . ?
N1 C27 C26 C21 -15.1(8) . . . . ?
N1 C27 C26 C25A 147.8(7) . . . . ?
N1 C27 C26 C25 179.3(6) . . . . ?
N6 C15 C16 C17 -177.5(4) . . . . ?
N6 C15 C20 C19 176.6(4) . . . . ?
N6 C14 C13 N4 0.6(4) . . . . ?
N6 C14 C13 C12 -179.3(4) . . . . ?
N5 N4 C13 C14 -0.7(4) . . . . ?
N5 N4 C13 C12 179.2(3) . . . . ?
N5 N6 C15 C16 147.6(4) . . . . ?
N5 N6 C15 C20 -31.4(6) . . . . ?
N5 N6 C14 C13 -0.3(5) . . . . ?
N3 C28 C27 N1 -1.1(4) . . . . ?
N3 C28 C27 C26 -178.7(4) . . . . ?
N3 C29 C30 C31 -180.0(6) . . . . ?
N3 C29 C34 C33 -179.4(11) . . . . ?
N3 C29 C30A C31A 168.6(11) . . . . ?
N3 C29 C34A C33A -167.7(10) . . . . ?
N2 N1 C27 C28 1.7(4) . . . . ?
N2 N1 C27 C26 179.3(4) . . . . ?
N2 N3 C28 C27 0.1(4) . . . . ?
N2 N3 C29 C30 -141.2(5) . . . . ?
N2 N3 C29 C34 36.4(8) . . . . ?
N2 N3 C29 C30A -25.5(9) . . . . ?
N2 N3 C29 C34A 120.8(6) . . . . ?
C40 C35 C36 C37 -0.4(6) . . . . ?
C40 C39 C38 C37 0.7(6) . . . . ?
C42 C41 C46 C45 1.1(6) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C41 P2 C35 C40 76.7(3) . . . . ?
C41 P2 C35 C36 -98.7(3) . . . . ?
C41 P2 C47 C48 -166.7(3) . . . . ?
C41 P2 C47 C52 14.3(3) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C41 C46 C45 C44 -1.1(7) . . . . ?
C35 P2 C41 C42 169.7(3) . . . . ?
C35 P2 C41 C46 -4.0(4) . . . . ?
C35 P2 C47 C48 90.0(3) . . . . ?
C35 P2 C47 C52 -89.1(3) . . . . ?
C35 C40 C39 C38 -0.9(6) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C15 N6 N5 N4 -177.0(3) . . . . ?
C15 N6 C14 C13 176.2(4) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C15 C20 C19 C18 0.5(8) . . . . ?
C14 N6 N5 N4 -0.1(4) . . . . ?
C14 N6 C15 C16 -28.8(7) . . . . ?
C14 N6 C15 C20 152.2(4) . . . . ?
C47 P2 C41 C42 64.2(3) . . . . ?
C47 P2 C41 C46 -109.6(3) . . . . ?
C47 P2 C35 C40 179.6(3) . . . . ?
C47 P2 C35 C36 4.2(3) . . . . ?
C47 C48 C49 C50 0.8(6) . . . . ?
C12 C11 C10 C9 0.2(6) . . . . ?
C48 C47 C52 C51 1.8(6) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C11 C12 C7 P1 173.0(3) . . . . ?
C11 C12 C7 C8 -0.8(5) . . . . ?
C11 C12 C13 N4 166.2(3) . . . . ?
C11 C12 C13 C14 -13.9(6) . . . . ?
C52 C51 C50 C49 0.0(6) . . . . ?
C52 C47 C48 C49 -1.8(5) . . . . ?
C39 C40 C35 P2 -174.9(3) . . . . ?
C39 C40 C35 C36 0.7(5) . . . . ?
C39 C38 C37 C36 -0.4(7) . . . . ?
C28 N3 N2 N1 0.9(4) . . . . ?
C28 N3 C29 C30 41.7(6) . . . . ?
C28 N3 C29 C34 -140.8(7) . . . . ?
C28 N3 C29 C30A 157.3(8) . . . . ?
C28 N3 C29 C34A -56.4(7) . . . . ?
C28 C27 C26 C21 162.1(5) . . . . ?
C28 C27 C26 C25A -35.0(9) . . . . ?
C28 C27 C26 C25 -3.5(8) . . . . ?
C50 C51 C52 C47 -1.0(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C7 P1 C1 C6 -62.7(3) . . . . ?
C7 P1 C1 C2 119.6(4) . . . . ?
C7 P1 C21 C26 129.9(4) . . . . ?
C7 P1 C21 C22A -31.2(7) . . . . ?
C7 P1 C21 C22 -58.2(5) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C7 C12 C13 N4 -16.1(6) . . . . ?
C7 C12 C13 C14 163.7(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C43 C42 C41 P2 -174.3(3) . . . . ?
C43 C42 C41 C46 -0.2(6) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C9 C8 C7 P1 -173.2(3) . . . . ?
C9 C8 C7 C12 0.7(6) . . . . ?
C13 N4 N5 N6 0.5(4) . . . . ?
C13 C12 C11 C10 178.2(3) . . . . ?
C13 C12 C7 P1 -4.6(5) . . . . ?
C13 C12 C7 C8 -178.4(3) . . . . ?
C27 N1 N2 N3 -1.6(4) . . . . ?
C27 C26 C25A C24A 179.1(12) . . . . ?
C27 C26 C25 C24 172.4(10) . . . . ?
C16 C15 C20 C19 -2.3(7) . . . . ?
C16 C17 C18 C19 -3.0(9) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
C6 C5 C4 C3 -1.1(8) . . . . ?
C1 P1 C7 C12 168.2(3) . . . . ?
C1 P1 C7 C8 -18.2(3) . . . . ?
C1 P1 C21 C26 -124.7(4) . . . . ?
C1 P1 C21 C22A 74.3(7) . . . . ?
C1 P1 C21 C22 47.2(5) . . . . ?
C1 C6 C5 C4 1.6(7) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C21 P1 C7 C12 -84.9(3) . . . . ?
C21 P1 C7 C8 88.7(3) . . . . ?
C21 P1 C1 C6 -164.9(3) . . . . ?
C21 P1 C1 C2 17.5(4) . . . . ?
C21 C26 C25A C24A -16.8(17) . . . . ?
C21 C26 C25 C24 5.3(14) . . . . ?
C21 C22A C23A C24A -12(2) . . . . ?
C21 C22 C23 C24 4.9(18) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C20 C15 C16 C17 1.4(7) . . . . ?
C20 C19 C18 C17 2.1(8) . . . . ?
C26 C21 C22A C23A 7.9(15) . . . . ?
C26 C21 C22 C23 -5.1(12) . . . . ?
C26 C25A C24A C23A 13(2) . . . . ?
C5 C6 C1 P1 -178.1(3) . . . . ?
C5 C6 C1 C2 -0.4(6) . . . . ?
C22A C21 C26 C27 167.9(7) . . . . ?
C22A C21 C26 C25A 6.4(11) . . . . ?
C22A C23A C24A C25A 1(2) . . . . ?
C29 N3 N2 N1 -176.7(3) . . . . ?
C29 N3 C28 C27 177.5(4) . . . . ?
C29 C30 C31 C32 -4.9(13) . . . . ?
C29 C34 C33 C32 4(2) . . . . ?
C29 C30A C31A C32A -12(3) . . . . ?
C30 C29 C34 C33 -1.9(15) . . . . ?
C34 C29 C30 C31 2.3(10) . . . . ?
C33 C32 C31 C30 7.0(18) . . . . ?
C31 C32 C33 C34 -7(2) . . . . ?
C30A C29 C34A C33A -22.6(16) . . . . ?
C30A C31A C32A C33A -5(3) . . . . ?
C31A C32A C33A C34A 8(3) . . . . ?
C32A C33A C34A C29 5(2) . . . . ?
C34A C29 C30A C31A 25.8(18) . . . . ?
C22 C21 C26 C27 -165.5(6) . . . . ?
C22 C21 C26 C25 0.0(9) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound-3_mo
_database_code_depnum_ccdc_archive 'CCDC 2092255'
loop_
_audit_author_name
_audit_author_address
'Harish S Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Cl N6 O P2 Ru, 2(C H Cl3), Cl'
_chemical_formula_sum            'C54 H44 Cl8 N6 O P2 Ru'
_chemical_formula_weight         1239.56
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2799(3)
_cell_length_b                   14.9883(3)
_cell_length_c                   15.2410(3)
_cell_angle_alpha                116.271(2)
_cell_angle_beta                 98.231(2)
_cell_angle_gamma                99.230(2)
_cell_volume                     2801.45(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30768
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.7670
_cell_measurement_theta_min      2.1620
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00   9.50   0.50   10.00    --  -20.00 -72.00-108.00  239
  2  ω    -98.00  19.00   0.50   10.00    --  -20.00 -72.00 108.00  234
  3  ω    -59.00  15.50   0.50   10.00    --  -20.00  72.00  36.00  149
  4  ω    -37.50  43.50   0.50   10.00    --  -20.00   0.00  36.00  162
  5  ω    -40.00 -10.00   0.50   10.00    --  -20.00 -72.00-180.00   60
  6  ω    -27.00   3.00   0.50   10.00    --  -20.00 -72.00 -36.00   60
  7  ω    -59.00  61.50   0.50   10.00    --  -20.00  72.00-108.00  241
  8  ω   -110.00   5.00   0.50   10.00    --  -20.00   0.00 108.00  230
  9  ω    -69.00  19.00   0.50   10.00    --  -20.00 -72.00  36.00  176
 10  ω    -58.50   2.00   0.50   10.00    --  -20.00  72.00 -36.00  121
 11  ω    -42.00  -7.00   0.50   10.00    --  -20.00  72.00-180.00   70
 12  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00 -36.00  360
 13  ω    -59.00  70.00   0.50   10.00    --  -20.00  72.00 108.00  258
 14  ω   -107.00 -69.50   0.50   10.00    --  -20.00   0.00-180.00   75
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182934000
_diffrn_orient_matrix_UB_12      0.0091640000
_diffrn_orient_matrix_UB_13      0.0498238000
_diffrn_orient_matrix_UB_21      -0.0197944000
_diffrn_orient_matrix_UB_22      -0.0525854000
_diffrn_orient_matrix_UB_23      -0.0151622000
_diffrn_orient_matrix_UB_31      0.0443100000
_diffrn_orient_matrix_UB_32      -0.0111805000
_diffrn_orient_matrix_UB_33      -0.0121954000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8263
_reflns_number_total             9838
_reflns_odcompleteness_completeness 92.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.17
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.030
_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)+(0.0558P)²+6.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1301
_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,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C54(H54), C53(H53)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C16(H16), C7(H7), C3(H3), C21(H21), C2(H2), C5(H5), C34(H34),
 C19(H19), C30(H30), C4(H4), C17(H17), C43(H43), C33(H33), C44(H44), C52(H52),
 C40(H40), C39(H39), C18(H18), C51(H51), C48(H48), C36(H36), C28(H28), C24(H24),
  C50(H50), C31(H31), C45(H45), C49(H49), C32(H32), C38(H38), C46(H46),
 C27(H27), C12(H12), C25(H25), C26(H26), C14(H14), C11(H11), C37(H37), C10(H10),
  C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.14740(2) 0.51430(2) 0.66654(2) 0.02042(10) Uani 1 1 d . . . . .
P1 P 0.16363(7) 0.62260(7) 0.83047(7) 0.0208(2) Uani 1 1 d . . . . .
Cl1 Cl -0.02826(7) 0.45733(7) 0.61906(8) 0.0307(2) Uani 1 1 d . . . . .
P2 P 0.16631(7) 0.36126(7) 0.66712(8) 0.0239(2) Uani 1 1 d . . . . .
Cl5 Cl 0.67371(10) 0.65928(12) 0.97919(12) 0.0601(4) Uani 1 1 d . . . . .
Cl4 Cl 0.50974(10) 0.75082(13) 1.00751(12) 0.0659(4) Uani 1 1 d . . . . .
Cl3 Cl 0.69920(12) 0.87020(13) 1.13289(14) 0.0746(5) Uani 1 1 d . . . . .
Cl6 Cl 0.70651(16) 1.07395(13) 0.75478(14) 0.0877(6) Uani 1 1 d . . . . .
Cl8 Cl 0.55738(19) 0.9095(2) 0.5906(2) 0.1305(9) Uani 1 1 d . . . . .
Cl7 Cl 0.5113(3) 1.0435(3) 0.7722(3) 0.1862(18) Uani 1 1 d . . . . .
N3 N 0.1788(2) 0.6881(2) 0.6100(2) 0.0251(7) Uani 1 1 d . . . . .
N1 N 0.0732(2) 0.7106(2) 0.7010(2) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.1303(2) 0.6485(2) 0.6567(2) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.3431(2) 0.4964(2) 0.6306(2) 0.0252(7) Uani 1 1 d . . . . .
N4 N 0.3594(2) 0.6499(2) 0.7522(2) 0.0242(7) Uani 1 1 d . . . . .
N5 N 0.2944(2) 0.5599(2) 0.6846(2) 0.0218(7) Uani 1 1 d . . . . .
C41 C 0.0922(3) 0.3031(3) 0.7271(3) 0.0289(9) Uani 1 1 d . . . . .
C42 C 0.1325(3) 0.2575(3) 0.7798(3) 0.0328(10) Uani 1 1 d . . . . .
H42 H 0.2000 0.2588 0.7878 0.039 Uiso 1 1 calc R . . . .
C16 C 0.2459(3) 0.8347(3) 0.9342(3) 0.0295(9) Uani 1 1 d . . . . .
H16 H 0.1935 0.8362 0.9664 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1533(3) 0.7759(3) 0.6244(3) 0.0270(9) Uani 1 1 d . . . . .
C7 C 0.0863(3) 0.7902(3) 0.6818(3) 0.0295(9) Uani 1 1 d . . . . .
H7 H 0.0554 0.8453 0.7037 0.035 Uiso 1 1 calc R . . . .
C29 C 0.1868(3) 0.6053(3) 0.9419(3) 0.0270(9) Uani 1 1 d . . . . .
C3 C -0.0879(3) 0.7032(4) 0.9073(3) 0.0360(10) Uani 1 1 d . . . . .
H3 H -0.1234 0.7048 0.9559 0.043 Uiso 1 1 calc R . . . .
C21 C 0.4506(3) 0.6418(3) 0.7407(3) 0.0282(9) Uani 1 1 d . . . . .
H21 H 0.5102 0.6931 0.7779 0.034 Uiso 1 1 calc R . . . .
C6 C 0.0170(3) 0.7003(3) 0.7687(3) 0.0261(9) Uani 1 1 d . . . . .
C2 C -0.0010(3) 0.6748(3) 0.9087(3) 0.0300(9) Uani 1 1 d . . . . .
H2 H 0.0225 0.6571 0.9589 0.036 Uiso 1 1 calc R . . . .
C20 C 0.3352(3) 0.7410(3) 0.8195(3) 0.0223(8) Uani 1 1 d . . . . .
C15 C 0.2569(3) 0.7395(3) 0.8647(3) 0.0217(8) Uani 1 1 d . . . . .
C1 C 0.0534(3) 0.6711(3) 0.8391(3) 0.0244(8) Uani 1 1 d . . . . .
C5 C -0.0709(3) 0.7287(3) 0.7653(3) 0.0319(10) Uani 1 1 d . . . . .
H5 H -0.0946 0.7472 0.7158 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4394(3) 0.5449(3) 0.6647(3) 0.0281(9) Uani 1 1 d . . . . .
C34 C 0.2618(3) 0.6706(4) 1.0272(3) 0.0322(10) Uani 1 1 d . . . . .
H34 H 0.3036 0.7279 1.0291 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3967(3) 0.8332(3) 0.8400(3) 0.0300(9) Uani 1 1 d . . . . .
H19 H 0.4480 0.8331 0.8066 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1263(3) 0.5215(3) 0.9408(4) 0.0350(10) Uani 1 1 d . . . . .
H30 H 0.0742 0.4762 0.8836 0.042 Uiso 1 1 calc R . . . .
C4 C -0.1235(3) 0.7296(4) 0.8351(4) 0.0380(11) Uani 1 1 d . . . . .
H4 H -0.1840 0.7483 0.8334 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3083(3) 0.9255(3) 0.9572(3) 0.0347(10) Uani 1 1 d . . . . .
H17 H 0.3000 0.9887 1.0061 0.042 Uiso 1 1 calc R . . . .
C47 C 0.1446(3) 0.2507(3) 0.5405(3) 0.0305(9) Uani 1 1 d . . . . .
C35 C 0.2903(3) 0.3679(3) 0.7264(3) 0.0263(9) Uani 1 1 d . . . . .
C23 C 0.5156(3) 0.4958(3) 0.6227(3) 0.0342(10) Uani 1 1 d . . . . .
C43 C 0.0758(4) 0.2102(4) 0.8209(3) 0.0403(11) Uani 1 1 d . . . . .
H43 H 0.1048 0.1791 0.8565 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2763(4) 0.6531(4) 1.1092(3) 0.0419(12) Uani 1 1 d . . . . .
H33 H 0.3271 0.6989 1.1675 0.050 Uiso 1 1 calc R . . . .
C44 C -0.0221(4) 0.2073(4) 0.8111(4) 0.0408(11) Uani 1 1 d . . . . .
H44 H -0.0607 0.1755 0.8403 0.049 Uiso 1 1 calc R . . . .
C52 C 0.2053(3) 0.2547(3) 0.4775(3) 0.0364(10) Uani 1 1 d . . . . .
H52 H 0.2548 0.3158 0.4992 0.044 Uiso 1 1 calc R . . . .
C40 C 0.3381(3) 0.4535(3) 0.8194(3) 0.0310(9) Uani 1 1 d . . . . .
H40 H 0.3062 0.5065 0.8494 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4306(3) 0.4622(4) 0.8681(4) 0.0387(11) Uani 1 1 d . . . . .
H39 H 0.4618 0.5208 0.9315 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1946(3) 0.8430(3) 0.5849(3) 0.0330(10) Uani 1 1 d . . . . .
C18 C 0.3830(3) 0.9252(3) 0.9093(3) 0.0357(10) Uani 1 1 d . . . . .
H18 H 0.4252 0.9884 0.9239 0.043 Uiso 1 1 calc R . . . .
C51 C 0.1948(4) 0.1713(4) 0.3838(3) 0.0439(12) Uani 1 1 d . . . . .
H51 H 0.2369 0.1751 0.3419 0.053 Uiso 1 1 calc R . . . .
C48 C 0.0710(4) 0.1605(4) 0.5061(4) 0.0440(12) Uani 1 1 d . . . . .
H48 H 0.0280 0.1560 0.5470 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3397(3) 0.2918(3) 0.6839(4) 0.0384(11) Uani 1 1 d . . . . .
H36 H 0.3093 0.2331 0.6204 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4917(4) 0.4016(4) 0.5382(4) 0.0450(12) Uani 1 1 d . . . . .
H28 H 0.4250 0.3655 0.5069 0.054 Uiso 1 1 calc R . . . .
C24 C 0.6140(3) 0.5467(4) 0.6684(4) 0.0472(12) Uani 1 1 d . . . . .
H24 H 0.6313 0.6111 0.7281 0.057 Uiso 1 1 calc R . . . .
C50 C 0.1231(4) 0.0832(4) 0.3521(4) 0.0514(14) Uani 1 1 d . . . . .
H50 H 0.1160 0.0255 0.2883 0.062 Uiso 1 1 calc R . . . .
C31 C 0.1426(4) 0.5049(4) 1.0235(4) 0.0484(13) Uani 1 1 d . . . . .
H31 H 0.1014 0.4479 1.0226 0.058 Uiso 1 1 calc R . . . .
C45 C -0.0626(4) 0.2513(4) 0.7586(4) 0.0519(14) Uani 1 1 d . . . . .
H45 H -0.1301 0.2495 0.7511 0.062 Uiso 1 1 calc R . . . .
C49 C 0.0615(4) 0.0778(4) 0.4119(4) 0.0555(15) Uani 1 1 d . . . . .
H49 H 0.0116 0.0167 0.3885 0.067 Uiso 1 1 calc R . . . .
C32 C 0.2172(4) 0.5695(5) 1.1065(4) 0.0544(15) Uani 1 1 d . . . . .
H32 H 0.2281 0.5566 1.1623 0.065 Uiso 1 1 calc R . . . .
C38 C 0.4782(3) 0.3863(4) 0.8255(4) 0.0493(13) Uani 1 1 d . . . . .
H38 H 0.5422 0.3927 0.8592 0.059 Uiso 1 1 calc R . . . .
C46 C -0.0071(3) 0.2985(4) 0.7159(4) 0.0492(13) Uani 1 1 d . . . . .
H46 H -0.0371 0.3277 0.6789 0.059 Uiso 1 1 calc R . . . .
C27 C 0.5657(5) 0.3588(4) 0.4984(4) 0.0566(15) Uani 1 1 d . . . . .
H27 H 0.5493 0.2930 0.4405 0.068 Uiso 1 1 calc R . . . .
C12 C 0.2654(5) 0.9738(5) 0.5124(5) 0.0657(17) Uani 1 1 d . . . . .
H12 H 0.2932 1.0193 0.4898 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6859(4) 0.5044(5) 0.6280(5) 0.0596(15) Uani 1 1 d . . . . .
H25 H 0.7527 0.5400 0.6593 0.071 Uiso 1 1 calc R . . . .
C54 C 0.6350(4) 0.7726(5) 1.0112(4) 0.0541(14) Uani 1 1 d . . . . .
H54 H 0.6470 0.7970 0.9614 0.065 Uiso 1 1 calc R . . . .
C26 C 0.6617(4) 0.4113(5) 0.5428(5) 0.0590(16) Uani 1 1 d . . . . .
H26 H 0.7116 0.3829 0.5142 0.071 Uiso 1 1 calc R . . . .
C14 C 0.1888(5) 0.9431(4) 0.6284(4) 0.0611(16) Uani 1 1 d . . . . .
H14 H 0.1610 0.9683 0.6850 0.073 Uiso 1 1 calc R . . . .
C11 C 0.2683(5) 0.8725(5) 0.4655(5) 0.0717(19) Uani 1 1 d . . . . .
H11 H 0.2951 0.8472 0.4083 0.086 Uiso 1 1 calc R . . . .
C37 C 0.4331(4) 0.3017(4) 0.7344(4) 0.0507(13) Uani 1 1 d . . . . .
H37 H 0.4659 0.2493 0.7054 0.061 Uiso 1 1 calc R . . . .
C10 C 0.2320(4) 0.8068(4) 0.5015(4) 0.0565(15) Uani 1 1 d . . . . .
H10 H 0.2331 0.7365 0.4680 0.068 Uiso 1 1 calc R . . . .
C13 C 0.2228(6) 1.0087(5) 0.5913(5) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.2162 1.0773 0.6210 0.094 Uiso 1 1 calc R . . . .
C53 C 0.5968(5) 0.9835(5) 0.7233(5) 0.0757(19) Uani 1 1 d . . . . .
H53 H 0.6084 0.9369 0.7523 0.091 Uiso 1 1 calc R . . . .
O1 O 0.1331(2) 0.4455(2) 0.5040(2) 0.0364(7) Uani 1 1 d . . . . .
H1A H 0.1019 0.3799 0.4736 0.055 Uiso 1 1 d GR . . . .
H1B H 0.1906 0.4438 0.4896 0.055 Uiso 1 1 d GR . . . .
Cl2 Cl 0.66280(8) 0.83388(8) 0.82221(9) 0.0374(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2481(10) . ?
Ru1 Cl1 2.4064(10) . ?
Ru1 P2 2.3559(10) . ?
Ru1 N2 2.131(3) . ?
Ru1 N5 2.039(3) . ?
Ru1 O1 2.184(3) . ?
P1 C29 1.821(4) . ?
P1 C15 1.832(4) . ?
P1 C1 1.834(4) . ?
P2 C41 1.844(4) . ?
P2 C47 1.844(4) . ?
P2 C35 1.834(4) . ?
Cl5 C54 1.753(6) . ?
Cl4 C54 1.754(5) . ?
Cl3 C54 1.761(6) . ?
Cl6 C53 1.746(7) . ?
Cl8 C53 1.768(8) . ?
Cl7 C53 1.697(7) . ?
N3 N2 1.312(4) . ?
N3 C8 1.354(5) . ?
N1 N2 1.353(4) . ?
N1 C7 1.341(5) . ?
N1 C6 1.438(5) . ?
N6 N5 1.322(4) . ?
N6 C22 1.353(5) . ?
N4 N5 1.355(4) . ?
N4 C21 1.356(5) . ?
N4 C20 1.432(5) . ?
C41 C42 1.388(6) . ?
C41 C46 1.391(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(5) . ?
C16 C17 1.367(6) . ?
C8 C7 1.366(6) . ?
C8 C9 1.471(6) . ?
C7 H7 0.9500 . ?
C29 C34 1.391(6) . ?
C29 C30 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.375(6) . ?
C3 C4 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(6) . ?
C6 C1 1.394(5) . ?
C6 C5 1.390(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(6) . ?
C20 C15 1.397(5) . ?
C20 C19 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(6) . ?
C22 C23 1.475(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C47 C52 1.397(6) . ?
C47 C48 1.402(6) . ?
C35 C40 1.397(6) . ?
C35 C36 1.398(6) . ?
C23 C28 1.371(7) . ?
C23 C24 1.395(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(7) . ?
C9 C14 1.369(7) . ?
C9 C10 1.368(7) . ?
C18 H18 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.374(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.372(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(7) . ?
C49 H49 0.9500 . ?
C32 H32 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.369(7) . ?
C46 H46 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.369(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(8) . ?
C12 C13 1.359(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(8) . ?
C54 H54 1.0000 . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.392(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C53 H53 1.0000 . ?
O1 H1A 0.8809 . ?
O1 H1B 0.8814 . ?

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 97.49(4) . . ?
P1 Ru1 P2 102.99(4) . . ?
P2 Ru1 Cl1 93.15(4) . . ?
N2 Ru1 P1 80.41(9) . . ?
N2 Ru1 Cl1 86.79(9) . . ?
N2 Ru1 P2 176.57(9) . . ?
N2 Ru1 O1 84.83(11) . . ?
N5 Ru1 P1 90.04(9) . . ?
N5 Ru1 Cl1 171.01(9) . . ?
N5 Ru1 P2 89.92(9) . . ?
N5 Ru1 N2 89.64(12) . . ?
N5 Ru1 O1 87.66(12) . . ?
O1 Ru1 P1 165.07(8) . . ?
O1 Ru1 Cl1 83.81(9) . . ?
O1 Ru1 P2 91.75(8) . . ?
C29 P1 Ru1 131.51(14) . . ?
C29 P1 C15 103.37(18) . . ?
C29 P1 C1 102.86(18) . . ?
C15 P1 Ru1 107.49(12) . . ?
C15 P1 C1 101.05(17) . . ?
C1 P1 Ru1 106.73(13) . . ?
C41 P2 Ru1 121.45(13) . . ?
C41 P2 C47 100.90(19) . . ?
C47 P2 Ru1 114.18(13) . . ?
C35 P2 Ru1 114.36(13) . . ?
C35 P2 C41 101.19(18) . . ?
C35 P2 C47 102.05(18) . . ?
N2 N3 C8 108.4(3) . . ?
N2 N1 C6 125.4(3) . . ?
C7 N1 N2 109.3(3) . . ?
C7 N1 C6 124.9(3) . . ?
N3 N2 Ru1 124.8(2) . . ?
N3 N2 N1 108.1(3) . . ?
N1 N2 Ru1 127.0(2) . . ?
N5 N6 C22 108.2(3) . . ?
N5 N4 C21 108.8(3) . . ?
N5 N4 C20 125.6(3) . . ?
C21 N4 C20 125.5(3) . . ?
N6 N5 Ru1 121.5(2) . . ?
N6 N5 N4 108.3(3) . . ?
N4 N5 Ru1 130.0(2) . . ?
C42 C41 P2 121.1(3) . . ?
C42 C41 C46 117.9(4) . . ?
C46 C41 P2 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.1(4) . . ?
N3 C8 C7 108.3(3) . . ?
N3 C8 C9 123.9(4) . . ?
C7 C8 C9 127.7(4) . . ?
N1 C7 C8 105.9(3) . . ?
N1 C7 H7 127.1 . . ?
C8 C7 H7 127.1 . . ?
C34 C29 P1 123.3(3) . . ?
C34 C29 C30 118.7(4) . . ?
C30 C29 P1 118.0(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
N4 C21 H21 127.0 . . ?
N4 C21 C22 105.9(3) . . ?
C22 C21 H21 127.0 . . ?
C1 C6 N1 121.0(3) . . ?
C5 C6 N1 116.6(3) . . ?
C5 C6 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
C3 C2 C1 122.1(4) . . ?
C1 C2 H2 118.9 . . ?
C15 C20 N4 123.3(3) . . ?
C19 C20 N4 115.6(3) . . ?
C19 C20 C15 121.1(4) . . ?
C16 C15 P1 118.9(3) . . ?
C20 C15 P1 123.9(3) . . ?
C20 C15 C16 117.0(3) . . ?
C6 C1 P1 119.4(3) . . ?
C2 C1 P1 123.8(3) . . ?
C2 C1 C6 116.7(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
N6 C22 C21 108.7(3) . . ?
N6 C22 C23 123.0(4) . . ?
C21 C22 C23 128.3(4) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C52 C47 P2 119.4(3) . . ?
C52 C47 C48 118.4(4) . . ?
C48 C47 P2 122.2(4) . . ?
C40 C35 P2 118.4(3) . . ?
C40 C35 C36 118.0(4) . . ?
C36 C35 P2 123.6(3) . . ?
C28 C23 C22 121.2(4) . . ?
C28 C23 C24 119.1(4) . . ?
C24 C23 C22 119.7(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 H44 120.7 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.3(4) . . ?
C51 C52 H52 119.4 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(4) . . ?
C39 C40 H40 119.4 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C14 C9 C8 118.9(4) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 C14 118.7(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 H50 119.8 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(5) . . ?
C46 C45 H45 119.3 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 H49 119.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.7(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
Cl5 C54 Cl4 110.9(3) . . ?
Cl5 C54 Cl3 111.5(3) . . ?
Cl5 C54 H54 108.7 . . ?
Cl4 C54 Cl3 108.2(3) . . ?
Cl4 C54 H54 108.7 . . ?
Cl3 C54 H54 108.7 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C9 C14 H14 119.3 . . ?
C9 C14 C13 121.3(5) . . ?
C13 C14 H14 119.3 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
Cl6 C53 Cl8 109.2(4) . . ?
Cl6 C53 H53 108.8 . . ?
Cl8 C53 H53 108.8 . . ?
Cl7 C53 Cl6 110.1(4) . . ?
Cl7 C53 Cl8 111.0(4) . . ?
Cl7 C53 H53 108.8 . . ?
Ru1 O1 H1A 110.9 . . ?
Ru1 O1 H1B 111.1 . . ?
H1A O1 H1B 102.8 . . ?

_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 0.000 149.8 69.6 ?
2 0.399 0.756 0.349 26.7 6.2 ?
3 0.601 0.244 0.651 26.7 6.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.805
