# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1832215'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;IIT Bombay
India
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N3 P'
_chemical_formula_sum            'C20 H14 N3 P'
_chemical_formula_weight         327.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.9213(8)
_cell_length_b                   8.1536(6)
_cell_length_c                   16.1780(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.743(6)
_cell_angle_gamma                90
_cell_volume                     1571.80(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.9780
_cell_measurement_theta_min      2.4990
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66682
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.222
_diffrn_reflns_theta_min         2.519
_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 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  70.00   0.50   10.00    --  -20.00  72.00-108.00  258
  2  ω    -59.00  47.50   0.50   10.00    --  -20.00  72.00-180.00  213
  3  ω    -40.00 -10.00   0.50   10.00    --  -20.00 -72.00-108.00   60
  4  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  258
  5  ω    -51.50  16.00   0.50   10.00    --  -20.00  72.00 108.00  135
  6  ω     34.50  68.50   0.50   10.00    --  -20.00  72.00 -36.00   68
  7  ω    -35.00  -4.00   0.50   10.00    --  -20.00 -72.00-180.00   62
  8  ω    -15.00  15.00   0.50   10.00    --  -20.00 -72.00  36.00   60
;
_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                2709
_reflns_number_total             4757
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064
_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     258
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.437
_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)+(0.0719P)²+0.9363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C7, N1AA}
{C7A, N1}
3. Restrained distances
 C8-P1 \\sim C8-P1A
 with sigma of 0.02
 P1-C15 \\sim P1A-C15
 with sigma of 0.02
 C10-P1 \\sim C10-P1A
 with sigma of 0.02
 P1-C15 \\sim P1-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-C20 \\sim C15A-C20A
 with sigma of 0.02
 C15-P1A \\sim C15A-P1A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 P1-C16 \\sim P1-C16A
 with sigma of 0.04
 P1-C20 \\sim P1-C20A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C15-C19 \\sim C15A-C19A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C16-P1A \\sim C16A-P1A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C20-P1A \\sim C20A-P1A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(N1AA)
Uanis(N1AA) = Uanis(C7)
Uanis(C7A) = Uanis(N1)
5. Others
 Sof(H10)=Sof(P1A)=1-FVAR(1)
 Sof(H6)=Sof(P1)=FVAR(1)
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(2)
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=FVAR(2)
 Fixed Sof: C7A(0.38925) C7(0.61075) N1AA(0.38925) N1(0.61075)
6.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C2(H2), C10(H10), C11(H11), C3(H3), C12(H12), C6(H6),
 C4(H4), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A)
6.b Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20), C15A(C16A,C17A,C18A,C19A,C20A)
;
_atom_sites_solution_hydrogens   geom
_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
N2 N 0.10627(17) 0.4047(3) 0.53480(14) 0.0468(6) Uani 1 1 d . . . . .
N3 N 0.13811(19) 0.5465(3) 0.56578(14) 0.0490(6) Uani 1 1 d . . . . .
C8 C 0.17950(18) 0.5486(3) 0.43287(14) 0.0320(5) Uani 1 1 d D . . . .
C1 C 0.2352(2) 0.7953(3) 0.51583(17) 0.0463(7) Uani 1 1 d . . . . .
C9 C 0.11368(19) 0.2755(3) 0.39607(16) 0.0388(6) Uani 1 1 d . . . . .
C14 C 0.0647(2) 0.1276(3) 0.41493(16) 0.0407(6) Uani 1 1 d . . . . .
H14 H 0.040053 0.106007 0.469137 0.049 Uiso 1 1 calc R . . . .
C13 C 0.0525(2) 0.0123(4) 0.35348(18) 0.0478(7) Uani 1 1 d . . . . .
H13 H 0.018816 -0.090363 0.365273 0.057 Uiso 1 1 calc R . . . .
C2 C 0.2339(2) 0.8798(4) 0.59031(18) 0.0488(7) Uani 1 1 d . . . . .
H2 H 0.193489 0.838025 0.635457 0.059 Uiso 1 1 calc R . . . .
C10 C 0.1504(2) 0.3116(4) 0.3188(2) 0.0550(8) Uani 1 1 d D . . . .
H10 H 0.184763 0.414178 0.307991 0.066 Uiso 0.390(2) 1 calc R . P A 2
C11 C 0.1365(2) 0.1960(5) 0.2570(2) 0.0648(10) Uani 1 1 d . . . . .
H11 H 0.159484 0.219998 0.202601 0.078 Uiso 1 1 calc R . . . .
C3 C 0.2919(3) 1.0251(4) 0.5976(2) 0.0554(8) Uani 1 1 d . . . . .
H3 H 0.290962 1.083624 0.648354 0.066 Uiso 1 1 calc R . . . .
C12 C 0.0887(2) 0.0439(5) 0.27433(18) 0.0574(8) Uani 1 1 d . . . . .
H12 H 0.081110 -0.037076 0.232332 0.069 Uiso 1 1 calc R . . . .
C6 C 0.2937(3) 0.8599(5) 0.45034(19) 0.0678(10) Uani 1 1 d . . . . .
H6 H 0.293715 0.803527 0.398963 0.081 Uiso 0.610(2) 1 calc R . P A 1
C4 C 0.3508(3) 1.0870(4) 0.5338(3) 0.0692(10) Uani 1 1 d . . . . .
H4 H 0.391324 1.186661 0.540725 0.083 Uiso 1 1 calc R . . . .
C5 C 0.3516(3) 1.0056(5) 0.4595(3) 0.0789(12) Uani 1 1 d . . . . .
H5 H 0.391788 1.049219 0.414735 0.095 Uiso 1 1 calc R . . . .
P1 P 0.20500(8) 0.53751(13) 0.32216(6) 0.0322(3) Uani 0.610(2) 1 d D . P A 1
C15 C 0.3592(3) 0.5161(8) 0.3296(3) 0.0324(14) Uani 0.634(12) 1 d D . P A 1
C16 C 0.4119(5) 0.4196(6) 0.3900(3) 0.0404(15) Uani 0.634(12) 1 d DG . P A 1
H16 H 0.368334 0.356060 0.426366 0.048 Uiso 0.634(12) 1 calc R . P A 1
C17 C 0.5284(5) 0.4162(8) 0.3974(4) 0.048(3) Uani 0.634(12) 1 d DG . P A 1
H17 H 0.564377 0.350312 0.438679 0.058 Uiso 0.634(12) 1 calc R . P A 1
C18 C 0.5921(3) 0.5092(10) 0.3442(5) 0.0404(17) Uani 0.634(12) 1 d DG . P A 1
H18 H 0.671725 0.506889 0.349204 0.048 Uiso 0.634(12) 1 calc R . P A 1
C19 C 0.5394(4) 0.6056(8) 0.2837(3) 0.053(2) Uani 0.634(12) 1 d DG . P A 1
H19 H 0.583030 0.669216 0.247417 0.064 Uiso 0.634(12) 1 calc R . P A 1
C20 C 0.4230(4) 0.6091(7) 0.2764(2) 0.0434(14) Uani 0.634(12) 1 d DG . P A 1
H20 H 0.386986 0.674967 0.235103 0.052 Uiso 0.634(12) 1 calc R . P A 1
C7A C 0.13103(17) 0.4061(3) 0.45451(14) 0.0355(5) Uani 0.3892 1 d . . P A 5
C7 C 0.18265(19) 0.6350(3) 0.50517(15) 0.0418(6) Uani 0.6108 1 d . . P A 3
P1A P 0.24720(14) 0.6836(2) 0.36161(10) 0.0368(5) Uani 0.390(2) 1 d D . P A 2
N1AA N 0.18265(19) 0.6350(3) 0.50517(15) 0.0418(6) Uani 0.3892 1 d . . P A 4
N1 N 0.13103(17) 0.4061(3) 0.45451(14) 0.0355(5) Uani 0.6108 1 d . . P A 6
C15A C 0.3880(6) 0.5961(12) 0.3523(5) 0.030(2) Uani 0.366(12) 1 d D . P A 2
C16A C 0.4298(7) 0.4675(10) 0.4004(4) 0.043(3) Uani 0.366(12) 1 d DG . P A 2
H16A H 0.384371 0.418835 0.440983 0.051 Uiso 0.366(12) 1 calc R . P A 2
C17A C 0.5381(8) 0.4101(11) 0.3893(7) 0.034(4) Uani 0.366(12) 1 d DG . P A 2
H17A H 0.566654 0.322167 0.422230 0.041 Uiso 0.366(12) 1 calc R . P A 2
C18A C 0.6045(5) 0.4812(16) 0.3300(8) 0.034(3) Uani 0.366(12) 1 d DG . P A 2
H18A H 0.678546 0.441997 0.322359 0.041 Uiso 0.366(12) 1 calc R . P A 2
C19A C 0.5627(6) 0.6098(14) 0.2818(6) 0.055(4) Uani 0.366(12) 1 d DG . P A 2
H19A H 0.608155 0.658496 0.241239 0.067 Uiso 0.366(12) 1 calc R . P A 2
C20A C 0.4544(8) 0.6673(11) 0.2929(5) 0.049(3) Uani 0.366(12) 1 d DG . P A 2
H20A H 0.425872 0.755167 0.259991 0.059 Uiso 0.366(12) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N3 1.312(3) . ?
N2 C7A 1.341(3) . ?
N2 N1 1.341(3) . ?
N3 C7 1.340(3) . ?
N3 N1AA 1.340(3) . ?
C8 P1 1.828(2) . ?
C8 C7A 1.348(3) . ?
C8 C7 1.365(3) . ?
C8 P1A 1.803(3) . ?
C8 N1AA 1.365(3) . ?
C8 N1 1.348(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.390(5) . ?
C1 C7 1.457(4) . ?
C1 N1AA 1.457(4) . ?
C9 C14 1.378(3) . ?
C9 C10 1.368(4) . ?
C9 C7A 1.435(3) . ?
C9 N1 1.435(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C10 P1 1.954(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(5) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.379(6) . ?
C6 P1A 2.094(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9500 . ?
P1 C15 1.847(4) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
P1A C15A 1.834(5) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 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
N3 N2 C7A 107.0(2) . . ?
N3 N2 N1 107.0(2) . . ?
N2 N3 C7 108.2(2) . . ?
N2 N3 N1AA 108.2(2) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 C7 122.1(3) . . ?
C2 C1 N1AA 122.1(3) . . ?
C6 C1 C7 118.3(3) . . ?
C6 C1 N1AA 118.3(3) . . ?
C14 C9 C7A 123.9(2) . . ?
C14 C9 N1 123.9(2) . . ?
C10 C9 C14 122.7(3) . . ?
C10 C9 C7A 113.5(2) . . ?
C10 C9 N1 113.5(2) . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 P1 107.1(2) . . ?
C11 C10 H10 120.7 . . ?
C11 C10 P1 134.1(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C1 C6 H6 119.8 . . ?
C1 C6 P1A 97.7(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 P1A 141.8(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C8 P1 C10 90.48(13) . . ?
C8 P1 C15 97.81(15) . . ?
C15 P1 C10 104.0(2) . . ?
C16 C15 P1 121.8(2) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 P1 118.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C7A C8 111.6(2) . . ?
N2 C7A C9 126.9(2) . . ?
C8 C7A C9 121.5(2) . . ?
N3 C7 C8 110.4(2) . . ?
N3 C7 C1 125.1(2) . . ?
C8 C7 C1 124.4(2) . . ?
C8 P1A C6 95.45(15) . . ?
C8 P1A C15A 104.1(2) . . ?
C15A P1A C6 95.8(4) . . ?
N3 N1AA C8 110.4(2) . . ?
N3 N1AA C1 125.1(2) . . ?
C8 N1AA C1 124.4(2) . . ?
N2 N1 C8 111.6(2) . . ?
N2 N1 C9 126.9(2) . . ?
C8 N1 C9 121.5(2) . . ?
C16A C15A P1A 124.1(4) . . ?
C16A C15A C20A 120.0 . . ?
C20A C15A P1A 115.9(4) . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N3 C7 C8 0.1(3) . . . . ?
N2 N3 C7 C1 -175.3(2) . . . . ?
N2 N3 N1AA C8 0.1(3) . . . . ?
N2 N3 N1AA C1 -175.3(2) . . . . ?
N3 N2 C7A C8 0.2(3) . . . . ?
N3 N2 C7A C9 178.4(2) . . . . ?
N3 N2 N1 C8 0.2(3) . . . . ?
N3 N2 N1 C9 178.4(2) . . . . ?
C8 P1 C15 C16 39.7(4) . . . . ?
C8 P1 C15 C20 -135.7(3) . . . . ?
C8 P1A C15A C16A -7.5(7) . . . . ?
C8 P1A C15A C20A 173.0(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C9 C14 C13 C12 0.1(4) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C14 C9 C10 P1 177.0(2) . . . . ?
C14 C9 C7A N2 1.9(4) . . . . ?
C14 C9 C7A C8 179.9(2) . . . . ?
C14 C9 N1 N2 1.9(4) . . . . ?
C14 C9 N1 C8 179.9(2) . . . . ?
C14 C13 C12 C11 -1.0(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C1 C6 P1A -175.5(2) . . . . ?
C2 C1 C7 N3 -6.7(4) . . . . ?
C2 C1 C7 C8 178.5(2) . . . . ?
C2 C1 N1AA N3 -6.7(4) . . . . ?
C2 C1 N1AA C8 178.5(2) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C10 C9 C14 C13 0.0(4) . . . . ?
C10 C9 C7A N2 -178.2(2) . . . . ?
C10 C9 C7A C8 -0.2(3) . . . . ?
C10 C9 N1 N2 -178.2(2) . . . . ?
C10 C9 N1 C8 -0.2(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C10 P1 C15 C16 -52.8(4) . . . . ?
C10 P1 C15 C20 131.9(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C1 C7 N3 169.6(2) . . . . ?
C6 C1 C7 C8 -5.2(4) . . . . ?
C6 C1 N1AA N3 169.6(2) . . . . ?
C6 C1 N1AA C8 -5.2(4) . . . . ?
C6 P1A C15A C16A 89.6(6) . . . . ?
C6 P1A C15A C20A -89.9(4) . . . . ?
P1 C10 C11 C12 -176.6(2) . . . . ?
P1 C15 C16 C17 -175.3(5) . . . . ?
P1 C15 C20 C19 175.4(5) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C7A C9 C14 C13 179.8(2) . . . . ?
C7A C9 C10 C11 -179.0(2) . . . . ?
C7 C1 C2 C3 175.4(2) . . . . ?
C7 C1 C6 C5 -175.3(3) . . . . ?
P1A C6 C5 C4 174.2(3) . . . . ?
P1A C15A C16A C17A -179.5(9) . . . . ?
P1A C15A C20A C19A 179.5(8) . . . . ?
N1AA C1 C2 C3 175.4(2) . . . . ?
N1AA C1 C6 C5 -175.3(3) . . . . ?
N1 C9 C14 C13 179.8(2) . . . . ?
N1 C9 C10 C11 -179.0(2) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2403173'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;IIT Bombay
India
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N3 P'
_chemical_formula_sum            'C20 H14 N3 P'
_chemical_formula_weight         327.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.1297(3)
_cell_length_b                   9.3832(4)
_cell_length_c                   11.0431(4)
_cell_angle_alpha                112.436(4)
_cell_angle_beta                 95.007(3)
_cell_angle_gamma                109.940(4)
_cell_volume                     795.83(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10574
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9420
_cell_measurement_theta_min      2.0420
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74727
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.128
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_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  25.00   0.50   12.00    --  -20.00   0.00-108.00  270
  2  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00-108.00  258
  3  ω    -69.00  19.00   0.50   12.00    --  -20.00 -72.00  36.00  176
  4  ω    -75.50 -12.00   0.50   12.00    --  -20.00 -72.00-180.00  127
  5  ω    -35.00  -5.00   0.50   12.00    --  -20.00 -72.00 -36.00   60
  6  ω   -110.00  70.00   0.50   12.00    --  -20.00   0.00 -36.00  360
  7  ω    -58.50  19.00   0.50   12.00    --  -20.00 -72.00 108.00  155
  8  ω    -59.00  22.00   0.50   12.00    --  -20.00  72.00 -36.00  162
  9  ω    -58.50   4.00   0.50   12.00    --  -20.00  72.00  36.00  125
 10  ω    -44.00 -13.00   0.50   12.00    --  -20.00  72.00-108.00   62
 11  ω    -59.00 -28.50   0.50   12.00    --  -20.00  72.00 108.00   61
 12  ω    -94.00  11.50   0.50   12.00    --  -20.00   0.00  36.00  211
;
_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                3741
_reflns_number_total             4719
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.051
_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)+(0.0551P)²+0.4008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1346
_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:
 C20(H20), C17(H17), C18(H18), C16(H16), C19(H19), C14(H14), C13(H13), C4(H4),
 C7(H7), C5(H5), C10(H10), C6(H6), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_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
P1 P 0.62244(5) 0.38196(5) 0.39518(4) 0.02353(12) Uani 1 1 d . . . . .
N1 N 0.83662(16) 0.46934(17) 0.22205(14) 0.0219(3) Uani 1 1 d . . . . .
N3 N 1.00705(17) 0.37392(18) 0.27140(14) 0.0255(3) Uani 1 1 d . . . . .
N2 N 0.97611(17) 0.45117(18) 0.20196(15) 0.0255(3) Uani 1 1 d . . . . .
C15 C 0.44739(19) 0.2029(2) 0.26561(16) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.8526(2) 0.2652(2) 0.42723(16) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.2964(2) 0.2075(2) 0.26493(17) 0.0249(3) Uani 1 1 d . . . . .
H20 H 0.286905 0.304817 0.327611 0.030 Uiso 1 1 calc R . . . .
C1 C 0.77783(19) 0.40107(19) 0.30444(16) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.3240(2) -0.0748(2) 0.08021(17) 0.0269(3) Uani 1 1 d . . . . .
H17 H 0.333396 -0.171286 0.016073 0.032 Uiso 1 1 calc R . . . .
C18 C 0.1735(2) -0.0706(2) 0.08134(18) 0.0288(4) Uani 1 1 d . . . . .
H18 H 0.080017 -0.164769 0.018968 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4596(2) 0.0603(2) 0.17167(16) 0.0242(3) Uani 1 1 d . . . . .
H16 H 0.562109 0.056269 0.170795 0.029 Uiso 1 1 calc R . . . .
C2 C 0.88728(19) 0.3422(2) 0.33524(16) 0.0225(3) Uani 1 1 d . . . . .
C9 C 0.77747(19) 0.5557(2) 0.16165(17) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.1598(2) 0.0707(2) 0.17321(18) 0.0279(4) Uani 1 1 d . . . . .
H19 H 0.057033 0.074042 0.173530 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7113(2) 0.2716(2) 0.46528(17) 0.0262(3) Uani 1 1 d . . . . .
C14 C 0.7984(2) 0.5409(2) 0.03569(18) 0.0288(4) Uani 1 1 d . . . . .
H14 H 0.850645 0.472820 -0.011318 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7421(2) 0.6269(3) -0.0210(2) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.755456 0.617463 -0.107742 0.042 Uiso 1 1 calc R . . . .
C4 C 0.9382(2) 0.1947(2) 0.47826(18) 0.0295(4) Uani 1 1 d . . . . .
H4 H 1.034559 0.191727 0.453448 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6554(2) 0.2058(3) 0.55322(18) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.560248 0.210351 0.579679 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8808(2) 0.1286(2) 0.56612(19) 0.0349(4) Uani 1 1 d . . . . .
H5 H 0.938384 0.079940 0.601618 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7020(2) 0.6550(2) 0.2318(2) 0.0329(4) Uani 1 1 d . . . . .
H10 H 0.688141 0.664238 0.318382 0.039 Uiso 1 1 calc R . . . .
C6 C 0.7404(2) 0.1328(3) 0.6025(2) 0.0394(5) Uani 1 1 d . . . . .
H6 H 0.701764 0.085482 0.661632 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6669(3) 0.7260(3) 0.0475(2) 0.0393(5) Uani 1 1 d . . . . .
H12 H 0.628550 0.784493 0.007951 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6470(3) 0.7405(3) 0.1734(2) 0.0419(5) Uani 1 1 d . . . . .
H11 H 0.595457 0.809309 0.220417 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 1.8325(17) . ?
P1 C1 1.8057(16) . ?
P1 C8 1.8454(18) . ?
N1 N2 1.3670(18) . ?
N1 C1 1.3497(19) . ?
N1 C9 1.429(2) . ?
N3 N2 1.3112(19) . ?
N3 C2 1.362(2) . ?
C15 C20 1.393(2) . ?
C15 C16 1.394(2) . ?
C3 C2 1.454(2) . ?
C3 C8 1.404(2) . ?
C3 C4 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(2) . ?
C1 C2 1.371(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C17 C16 1.376(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C16 H16 0.9500 . ?
C9 C14 1.381(2) . ?
C9 C10 1.387(2) . ?
C19 H19 0.9500 . ?
C8 C7 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.379(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
C15 P1 C8 100.64(7) . . ?
C1 P1 C15 102.77(7) . . ?
C1 P1 C8 87.13(7) . . ?
N2 N1 C9 119.86(13) . . ?
C1 N1 N2 110.15(13) . . ?
C1 N1 C9 129.96(13) . . ?
N2 N3 C2 107.74(13) . . ?
N3 N2 N1 107.97(13) . . ?
C20 C15 P1 118.57(12) . . ?
C20 C15 C16 119.15(15) . . ?
C16 C15 P1 122.23(12) . . ?
C8 C3 C2 110.05(14) . . ?
C4 C3 C2 129.43(16) . . ?
C4 C3 C8 120.52(15) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.35(15) . . ?
C19 C20 H20 119.8 . . ?
N1 C1 P1 141.68(12) . . ?
N1 C1 C2 104.26(13) . . ?
C2 C1 P1 113.68(12) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.23(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.00(16) . . ?
C19 C18 H18 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.37(15) . . ?
C17 C16 H16 119.8 . . ?
N3 C2 C3 135.10(15) . . ?
N3 C2 C1 109.86(14) . . ?
C1 C2 C3 115.02(14) . . ?
C14 C9 N1 119.57(15) . . ?
C14 C9 C10 121.25(16) . . ?
C10 C9 N1 119.18(15) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.90(16) . . ?
C18 C19 H19 120.1 . . ?
C3 C8 P1 113.88(12) . . ?
C7 C8 P1 125.98(14) . . ?
C7 C8 C3 120.06(16) . . ?
C9 C14 H14 120.5 . . ?
C9 C14 C13 118.97(17) . . ?
C13 C14 H14 120.5 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.41(18) . . ?
C12 C13 H13 119.8 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.95(17) . . ?
C5 C4 H4 120.5 . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.20(18) . . ?
C6 C7 H7 120.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.66(17) . . ?
C6 C5 H5 119.7 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.86(18) . . ?
C11 C10 H10 120.6 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.60(17) . . ?
C5 C6 H6 119.7 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.20(17) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.32(19) . . ?
C12 C11 H11 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C15 C20 C19 -176.51(12) . . . . ?
P1 C15 C16 C17 176.85(12) . . . . ?
P1 C1 C2 N3 -174.99(11) . . . . ?
P1 C1 C2 C3 4.02(19) . . . . ?
P1 C8 C7 C6 -176.94(15) . . . . ?
N1 C1 C2 N3 -0.50(18) . . . . ?
N1 C1 C2 C3 178.51(13) . . . . ?
N1 C9 C14 C13 -179.27(16) . . . . ?
N1 C9 C10 C11 179.04(17) . . . . ?
N2 N1 C1 P1 172.50(15) . . . . ?
N2 N1 C1 C2 0.65(17) . . . . ?
N2 N1 C9 C14 35.0(2) . . . . ?
N2 N1 C9 C10 -144.12(17) . . . . ?
N2 N3 C2 C3 -178.56(18) . . . . ?
N2 N3 C2 C1 0.16(19) . . . . ?
C15 P1 C1 N1 83.8(2) . . . . ?
C15 P1 C1 C2 -104.78(13) . . . . ?
C15 P1 C8 C3 106.60(13) . . . . ?
C15 P1 C8 C7 -76.63(17) . . . . ?
C15 C20 C19 C18 -0.4(2) . . . . ?
C3 C8 C7 C6 -0.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C20 C15 C16 C17 -0.5(2) . . . . ?
C1 P1 C15 C20 -142.69(13) . . . . ?
C1 P1 C15 C16 39.93(15) . . . . ?
C1 P1 C8 C3 4.14(13) . . . . ?
C1 P1 C8 C7 -179.09(17) . . . . ?
C1 N1 N2 N3 -0.58(18) . . . . ?
C1 N1 C9 C14 -147.16(17) . . . . ?
C1 N1 C9 C10 33.8(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C16 C15 -0.4(2) . . . . ?
C16 C15 C20 C19 1.0(2) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C2 N3 N2 N1 0.25(17) . . . . ?
C2 C3 C8 P1 -2.81(18) . . . . ?
C2 C3 C8 C7 -179.78(16) . . . . ?
C2 C3 C4 C5 179.79(17) . . . . ?
C9 N1 N2 N3 177.69(14) . . . . ?
C9 N1 C1 P1 -5.6(3) . . . . ?
C9 N1 C1 C2 -177.40(16) . . . . ?
C9 C14 C13 C12 0.2(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C8 P1 C15 C20 127.87(13) . . . . ?
C8 P1 C15 C16 -49.51(14) . . . . ?
C8 P1 C1 N1 -175.9(2) . . . . ?
C8 P1 C1 C2 -4.52(13) . . . . ?
C8 C3 C2 N3 177.94(18) . . . . ?
C8 C3 C2 C1 -0.7(2) . . . . ?
C8 C3 C4 C5 0.8(3) . . . . ?
C8 C7 C6 C5 1.2(3) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C14 C13 C12 C11 0.0(3) . . . . ?
C13 C12 C11 C10 -0.3(3) . . . . ?
C4 C3 C2 N3 -1.1(3) . . . . ?
C4 C3 C2 C1 -179.78(17) . . . . ?
C4 C3 C8 P1 176.34(13) . . . . ?
C4 C3 C8 C7 -0.6(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C10 C9 C14 C13 -0.2(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
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2403174'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;IIT Bombay
India
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cl2 N3 P Ru, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Cl4 N3 P Ru'
_chemical_formula_weight         718.42
_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'
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                   9.3109(7)
_cell_length_b                   10.3812(8)
_cell_length_c                   16.2248(10)
_cell_angle_alpha                88.026(6)
_cell_angle_beta                 82.589(6)
_cell_angle_gamma                77.993(6)
_cell_volume                     1521.09(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.4360
_cell_measurement_theta_min      2.0440
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.810
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   0.50    3.00   9.41 -12.98 -31.50    --   720
  2  ω    -68.96   0.04   0.50    3.00    --  -19.47  94.56 -34.84  138
  3  ω    -65.46   0.04   0.50    3.00    --  -15.96  94.56 145.16  131
  4  ω   -108.63  15.87   0.50    3.00    --  -12.98 -59.25 173.08  249
  5  φ    -10.27 349.73   0.50    3.00  77.88 -12.98  31.50    --   720
  6  ω    -65.46   0.04   0.50    3.00    --  -15.96  94.56  73.16  131
  7  ω    -26.98   0.02   0.50    3.00    --   -6.49  94.56 -34.84   54
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7191
_reflns_number_total             11099
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.139
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         11099
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.055
_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)+(0.0623P)²+1.4623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: Cl4(0.75) Cl3(0.75) C31(0.75) H31a(0.75) H31b(0.75) Cl4A(0.25)
 C31A(0.25) H31c(0.25) H31d(0.25) Cl3A(0.25)
4.a Ternary CH refined with riding coordinates:
 C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C31A(H31c,H31d)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C20(H20), C14(H14), C22(H22), C19(H19), C7(H7), C10(H10), C16(H16),
 C25(H25), C26(H26), C6(H6), C12(H12), C4(H4), C13(H13), C11(H11), C5(H5),
 C17(H17), C18(H18)
4.d Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C27(H27a,H27b,H27c), C29(H29a,H29b,H29c)
;
_atom_sites_solution_hydrogens   geom
_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 0.84545(3) 0.55274(3) 0.35970(2) 0.02041(8) Uani 1 1 d . . . . .
Cl1 Cl 0.88221(9) 0.76369(8) 0.39843(5) 0.02517(17) Uani 1 1 d . . . . .
Cl2 Cl 1.10456(9) 0.50660(9) 0.30543(5) 0.02872(19) Uani 1 1 d . . . . .
P1 P 0.80302(9) 0.63714(9) 0.22845(5) 0.02045(17) Uani 1 1 d . . . . .
N1 N 0.4726(3) 0.7231(3) 0.23632(19) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.4517(4) 0.5995(4) 0.1350(2) 0.0421(9) Uani 1 1 d . . . . .
C1 C 0.6125(4) 0.6618(4) 0.2074(2) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.8666(4) 0.7826(3) 0.1845(2) 0.0232(7) Uani 1 1 d . . . . .
C9 C 0.4173(4) 0.8097(4) 0.3050(2) 0.0284(7) Uani 1 1 d . . . . .
C8 C 0.8539(4) 0.5151(3) 0.1436(2) 0.0249(7) Uani 1 1 d . . . . .
C23 C 0.6871(4) 0.4315(4) 0.3486(2) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.642549 0.420086 0.300656 0.034 Uiso 1 1 calc R . . . .
C20 C 1.0085(4) 0.7963(3) 0.1940(2) 0.0259(7) Uani 1 1 d . . . . .
H20 H 1.068831 0.733732 0.225663 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5971(4) 0.5845(4) 0.1439(2) 0.0292(8) Uani 1 1 d . . . . .
C14 C 0.5040(4) 0.8934(4) 0.3278(2) 0.0336(8) Uani 1 1 d . . . . .
H14 H 0.598281 0.894909 0.297726 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6176(4) 0.5366(4) 0.4048(2) 0.0329(8) Uani 1 1 d . . . . .
H22 H 0.526592 0.591878 0.394578 0.040 Uiso 1 1 calc R . . . .
C3 C 0.7322(4) 0.4988(4) 0.1058(2) 0.0292(8) Uani 1 1 d . . . . .
C19 C 1.0618(4) 0.9028(4) 0.1565(2) 0.0318(8) Uani 1 1 d . . . . .
H19 H 1.159456 0.912042 0.162050 0.038 Uiso 1 1 calc R . . . .
N2 N 0.3751(4) 0.6843(4) 0.1910(2) 0.0426(9) Uani 1 1 d . . . . .
C7 C 0.9943(4) 0.4430(4) 0.1180(2) 0.0295(8) Uani 1 1 d . . . . .
H7 H 1.077198 0.454562 0.143310 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2807(4) 0.8046(4) 0.3488(2) 0.0317(8) Uani 1 1 d . . . . .
H10 H 0.223740 0.745772 0.332796 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6832(5) 0.5577(4) 0.4744(2) 0.0369(9) Uani 1 1 d . . . . .
C16 C 0.7776(4) 0.8762(4) 0.1384(2) 0.0339(8) Uani 1 1 d . . . . .
H16 H 0.680202 0.867227 0.131818 0.041 Uiso 1 1 calc R . . . .
C25 C 0.8842(4) 0.3668(4) 0.4346(2) 0.0301(8) Uani 1 1 d . . . . .
H25 H 0.973636 0.310327 0.446128 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8170(5) 0.4720(4) 0.4895(2) 0.0348(9) Uani 1 1 d . . . . .
H26 H 0.862365 0.485114 0.536846 0.042 Uiso 1 1 calc R . . . .
C6 C 1.0104(5) 0.3529(4) 0.0542(2) 0.0345(9) Uani 1 1 d . . . . .
H6 H 1.105803 0.302076 0.035941 0.041 Uiso 1 1 calc R . . . .
C12 C 0.3119(4) 0.9726(4) 0.4392(3) 0.0357(9) Uani 1 1 d . . . . .
H12 H 0.274736 1.029979 0.484848 0.043 Uiso 1 1 calc R . . . .
C4 C 0.7510(5) 0.4089(4) 0.0417(2) 0.0361(9) Uani 1 1 d . . . . .
H4 H 0.668942 0.397866 0.015400 0.043 Uiso 1 1 calc R . . . .
C13 C 0.4488(4) 0.9745(4) 0.3956(3) 0.0380(9) Uani 1 1 d . . . . .
H13 H 0.506202 1.032370 0.412318 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8205(4) 0.3443(3) 0.3630(2) 0.0272(7) Uani 1 1 d . . . . .
C28 C 0.8841(5) 0.2296(4) 0.3058(2) 0.0341(8) Uani 1 1 d . . . . .
H28 H 0.864201 0.258981 0.248314 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2290(4) 0.8867(4) 0.4161(2) 0.0349(9) Uani 1 1 d . . . . .
H11 H 0.135577 0.884154 0.446806 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8910(5) 0.3361(4) 0.0170(2) 0.0393(10) Uani 1 1 d . . . . .
H5 H 0.904955 0.273532 -0.026224 0.047 Uiso 1 1 calc R . . . .
C30 C 0.8020(6) 0.1186(4) 0.3303(3) 0.0514(13) Uani 1 1 d . . . . .
H30A H 0.817740 0.088910 0.387021 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.839547 0.044948 0.291888 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.695967 0.150634 0.327648 0.077 Uiso 1 1 calc GR . . . .
C17 C 0.8329(5) 0.9824(4) 0.1023(3) 0.0404(10) Uani 1 1 d . . . . .
H17 H 0.773054 1.046382 0.071149 0.049 Uiso 1 1 calc R . . . .
C18 C 0.9739(5) 0.9945(4) 0.1117(2) 0.0372(9) Uani 1 1 d . . . . .
H18 H 1.011117 1.067189 0.086907 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6194(6) 0.6712(5) 0.5314(3) 0.0547(14) Uani 1 1 d . . . . .
H27A H 0.690306 0.729204 0.530404 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.599049 0.638116 0.588120 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.527240 0.720512 0.513087 0.082 Uiso 1 1 calc GR . . . .
C29 C 1.0492(6) 0.1798(5) 0.3035(5) 0.080(2) Uani 1 1 d . . . . .
H29A H 1.100409 0.252028 0.287486 0.120 Uiso 1 1 calc GR . . . .
H29B H 1.082476 0.108756 0.262866 0.120 Uiso 1 1 calc GR . . . .
H29C H 1.071642 0.146403 0.358611 0.120 Uiso 1 1 calc GR . . . .
Cl4 Cl 0.5074(3) 0.2370(2) 0.21350(15) 0.0774(6) Uani 0.75 1 d . U P A 1
Cl3 Cl 0.4174(4) 0.1761(5) 0.0581(3) 0.1553(18) Uani 0.75 1 d . U P A 1
C31 C 0.3767(13) 0.2791(13) 0.1417(8) 0.074(3) Uani 0.75 1 d . U P A 1
H31A H 0.276996 0.274891 0.170125 0.088 Uiso 0.75 1 calc R . P A 1
H31B H 0.374622 0.370690 0.122082 0.088 Uiso 0.75 1 calc R . P A 1
Cl4A Cl 0.3844(12) 0.0819(15) 0.1014(8) 0.143(5) Uani 0.25 1 d . U P B 2
C31A C 0.430(4) 0.158(3) 0.200(2) 0.101(9) Uani 0.25 1 d . U P B 2
H31C H 0.354513 0.153847 0.248827 0.121 Uiso 0.25 1 calc R . P B 2
H31D H 0.529469 0.117479 0.214494 0.121 Uiso 0.25 1 calc R . P B 2
Cl3A Cl 0.4203(17) 0.3067(14) 0.1630(12) 0.150(6) Uani 0.25 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4021(9) . ?
Ru1 Cl2 2.4136(9) . ?
Ru1 P1 2.3244(9) . ?
Ru1 C23 2.156(3) . ?
Ru1 C22 2.192(3) . ?
Ru1 C21 2.236(4) . ?
Ru1 C25 2.235(4) . ?
Ru1 C26 2.243(4) . ?
Ru1 C24 2.221(3) . ?
P1 C1 1.813(3) . ?
P1 C15 1.824(3) . ?
P1 C8 1.851(3) . ?
N1 C1 1.357(4) . ?
N1 C9 1.430(5) . ?
N1 N2 1.369(4) . ?
N3 C2 1.356(5) . ?
N3 N2 1.317(5) . ?
C1 C2 1.368(5) . ?
C15 C20 1.386(5) . ?
C15 C16 1.403(5) . ?
C9 C14 1.390(5) . ?
C9 C10 1.384(5) . ?
C8 C3 1.398(5) . ?
C8 C7 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.436(5) . ?
C23 C24 1.417(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(5) . ?
C2 C3 1.458(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(6) . ?
C3 C4 1.391(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C21 C26 1.416(6) . ?
C21 C27 1.496(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.420(6) . ?
C25 C24 1.418(5) . ?
C26 H26 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.376(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C12 C11 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C13 H13 0.9500 . ?
C24 C28 1.507(5) . ?
C28 H28 1.0000 . ?
C28 C30 1.525(5) . ?
C28 C29 1.512(7) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl4 C31 1.771(10) . ?
Cl3 C31 1.710(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Cl4A C31A 1.94(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A Cl3A 1.63(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 86.36(3) . . ?
P1 Ru1 Cl1 89.38(3) . . ?
P1 Ru1 Cl2 86.20(3) . . ?
C23 Ru1 Cl1 146.22(10) . . ?
C23 Ru1 Cl2 126.96(10) . . ?
C23 Ru1 P1 87.75(10) . . ?
C23 Ru1 C22 38.57(14) . . ?
C23 Ru1 C21 67.96(14) . . ?
C23 Ru1 C25 66.80(14) . . ?
C23 Ru1 C26 79.11(14) . . ?
C23 Ru1 C24 37.73(14) . . ?
C22 Ru1 Cl1 108.84(11) . . ?
C22 Ru1 Cl2 164.33(11) . . ?
C22 Ru1 P1 97.46(11) . . ?
C22 Ru1 C21 36.72(15) . . ?
C22 Ru1 C25 79.00(15) . . ?
C22 Ru1 C26 66.14(16) . . ?
C22 Ru1 C24 68.72(14) . . ?
C21 Ru1 Cl1 88.05(10) . . ?
C21 Ru1 Cl2 144.88(12) . . ?
C21 Ru1 P1 128.40(12) . . ?
C21 Ru1 C26 36.87(16) . . ?
C25 Ru1 Cl1 126.32(10) . . ?
C25 Ru1 Cl2 88.99(10) . . ?
C25 Ru1 P1 143.58(10) . . ?
C25 Ru1 C21 66.95(15) . . ?
C25 Ru1 C26 36.96(14) . . ?
C26 Ru1 Cl1 96.08(10) . . ?
C26 Ru1 Cl2 109.53(12) . . ?
C26 Ru1 P1 163.60(11) . . ?
C24 Ru1 Cl1 162.99(10) . . ?
C24 Ru1 Cl2 95.64(10) . . ?
C24 Ru1 P1 107.59(10) . . ?
C24 Ru1 C21 80.60(14) . . ?
C24 Ru1 C25 37.10(13) . . ?
C24 Ru1 C26 67.30(13) . . ?
C1 P1 Ru1 115.02(12) . . ?
C1 P1 C15 104.59(16) . . ?
C1 P1 C8 88.39(16) . . ?
C15 P1 Ru1 123.35(11) . . ?
C15 P1 C8 104.54(15) . . ?
C8 P1 Ru1 114.97(11) . . ?
C1 N1 C9 131.1(3) . . ?
C1 N1 N2 109.4(3) . . ?
N2 N1 C9 119.4(3) . . ?
N2 N3 C2 108.1(3) . . ?
N1 C1 P1 142.7(3) . . ?
N1 C1 C2 105.0(3) . . ?
C2 C1 P1 112.1(3) . . ?
C20 C15 P1 118.8(3) . . ?
C20 C15 C16 120.0(3) . . ?
C16 C15 P1 121.2(3) . . ?
C14 C9 N1 119.2(3) . . ?
C10 C9 N1 118.9(3) . . ?
C10 C9 C14 121.9(3) . . ?
C3 C8 P1 112.8(3) . . ?
C7 C8 P1 126.3(3) . . ?
C7 C8 C3 120.9(3) . . ?
Ru1 C23 H23 127.2 . . ?
C22 C23 Ru1 72.1(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 Ru1 73.7(2) . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.7(3) . . ?
C15 C20 H20 120.3 . . ?
C15 C20 C19 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
N3 C2 C1 109.6(3) . . ?
N3 C2 C3 134.1(3) . . ?
C1 C2 C3 116.1(3) . . ?
C9 C14 H14 121.0 . . ?
C13 C14 C9 118.0(3) . . ?
C13 C14 H14 121.0 . . ?
Ru1 C22 H22 129.9 . . ?
C23 C22 Ru1 69.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 Ru1 73.3(2) . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C8 C3 C2 110.6(3) . . ?
C4 C3 C8 120.1(4) . . ?
C4 C3 C2 129.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
N3 N2 N1 107.9(3) . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 118.1(4) . . ?
C6 C7 H7 121.0 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.7 . . ?
C22 C21 Ru1 69.9(2) . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 C27 121.9(4) . . ?
C26 C21 Ru1 71.9(2) . . ?
C26 C21 C27 119.2(4) . . ?
C27 C21 Ru1 128.0(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
Ru1 C25 H25 130.7 . . ?
C26 C25 Ru1 71.8(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 Ru1 70.9(2) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
Ru1 C26 H26 130.6 . . ?
C21 C26 Ru1 71.3(2) . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 Ru1 71.2(2) . . ?
C25 C26 H26 119.6 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.4 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C23 C24 Ru1 68.61(19) . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C28 120.0(3) . . ?
C25 C24 Ru1 72.0(2) . . ?
C25 C24 C28 122.9(4) . . ?
C28 C24 Ru1 132.9(2) . . ?
C24 C28 H28 107.6 . . ?
C24 C28 C30 108.8(3) . . ?
C24 C28 C29 114.6(4) . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 110.4(4) . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl4 C31 H31A 109.2 . . ?
Cl4 C31 H31B 109.2 . . ?
Cl3 C31 Cl4 112.0(7) . . ?
Cl3 C31 H31A 109.2 . . ?
Cl3 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
Cl4A C31A H31C 112.5 . . ?
Cl4A C31A H31D 112.5 . . ?
H31C C31A H31D 110.0 . . ?
Cl3A C31A Cl4A 96.4(18) . . ?
Cl3A C31A H31C 112.5 . . ?
Cl3A C31A H31D 112.5 . . ?

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 P1 C1 N1 55.8(5) . . . . ?
Ru1 P1 C1 C2 -116.8(3) . . . . ?
Ru1 P1 C15 C20 43.1(3) . . . . ?
Ru1 P1 C15 C16 -140.1(3) . . . . ?
Ru1 P1 C8 C3 116.6(2) . . . . ?
Ru1 P1 C8 C7 -62.4(3) . . . . ?
Ru1 C23 C22 C21 -54.9(3) . . . . ?
Ru1 C23 C24 C25 55.0(3) . . . . ?
Ru1 C23 C24 C28 -128.2(3) . . . . ?
Ru1 C22 C21 C26 -54.6(3) . . . . ?
Ru1 C22 C21 C27 123.0(4) . . . . ?
Ru1 C21 C26 C25 -53.3(3) . . . . ?
Ru1 C25 C26 C21 53.3(3) . . . . ?
Ru1 C25 C24 C23 -53.3(3) . . . . ?
Ru1 C25 C24 C28 130.0(3) . . . . ?
Ru1 C24 C28 C30 -168.1(3) . . . . ?
Ru1 C24 C28 C29 67.8(5) . . . . ?
P1 C1 C2 N3 175.5(3) . . . . ?
P1 C1 C2 C3 0.0(4) . . . . ?
P1 C15 C20 C19 176.2(3) . . . . ?
P1 C15 C16 C17 -176.7(3) . . . . ?
P1 C8 C3 C2 0.4(4) . . . . ?
P1 C8 C3 C4 -178.9(3) . . . . ?
P1 C8 C7 C6 178.3(3) . . . . ?
N1 C1 C2 N3 0.1(4) . . . . ?
N1 C1 C2 C3 -175.3(3) . . . . ?
N1 C9 C14 C13 -178.8(4) . . . . ?
N1 C9 C10 C11 178.8(4) . . . . ?
N3 C2 C3 C8 -174.3(4) . . . . ?
N3 C2 C3 C4 5.0(7) . . . . ?
C1 P1 C15 C20 177.1(3) . . . . ?
C1 P1 C15 C16 -6.1(3) . . . . ?
C1 P1 C8 C3 -0.4(3) . . . . ?
C1 P1 C8 C7 -179.4(3) . . . . ?
C1 N1 C9 C14 32.1(6) . . . . ?
C1 N1 C9 C10 -145.7(4) . . . . ?
C1 N1 N2 N3 0.4(5) . . . . ?
C1 C2 C3 C8 -0.3(5) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C15 P1 C1 N1 -82.7(5) . . . . ?
C15 P1 C1 C2 104.8(3) . . . . ?
C15 P1 C8 C3 -105.0(3) . . . . ?
C15 P1 C8 C7 76.0(3) . . . . ?
C15 C20 C19 C18 1.0(5) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C9 N1 C1 P1 3.0(7) . . . . ?
C9 N1 C1 C2 175.8(4) . . . . ?
C9 N1 N2 N3 -176.3(4) . . . . ?
C9 C14 C13 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C8 P1 C1 N1 172.7(5) . . . . ?
C8 P1 C1 C2 0.2(3) . . . . ?
C8 P1 C15 C20 -90.7(3) . . . . ?
C8 P1 C15 C16 86.1(3) . . . . ?
C8 C3 C4 C5 0.6(6) . . . . ?
C8 C7 C6 C5 0.3(5) . . . . ?
C23 C22 C21 Ru1 53.1(3) . . . . ?
C23 C22 C21 C26 -1.5(5) . . . . ?
C23 C22 C21 C27 176.0(3) . . . . ?
C23 C24 C28 C30 -80.3(4) . . . . ?
C23 C24 C28 C29 155.6(4) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
C20 C19 C18 C17 -0.6(6) . . . . ?
C2 N3 N2 N1 -0.3(5) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
C22 C23 C24 Ru1 -56.1(3) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C22 C23 C24 C28 175.7(3) . . . . ?
C22 C21 C26 Ru1 53.7(3) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
C3 C8 C7 C6 -0.6(5) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
N2 N1 C1 P1 -173.2(4) . . . . ?
N2 N1 C1 C2 -0.4(4) . . . . ?
N2 N1 C9 C14 -152.0(4) . . . . ?
N2 N1 C9 C10 30.2(5) . . . . ?
N2 N3 C2 C1 0.1(5) . . . . ?
N2 N3 C2 C3 174.4(4) . . . . ?
C7 C8 C3 C2 179.5(3) . . . . ?
C7 C8 C3 C4 0.2(5) . . . . ?
C7 C6 C5 C4 0.4(6) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C16 C15 C20 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C25 C24 C28 C30 96.3(4) . . . . ?
C25 C24 C28 C29 -27.8(6) . . . . ?
C26 C25 C24 Ru1 53.4(3) . . . . ?
C26 C25 C24 C23 0.0(5) . . . . ?
C26 C25 C24 C28 -176.7(3) . . . . ?
C13 C12 C11 C10 -1.3(6) . . . . ?
C24 C23 C22 Ru1 56.9(3) . . . . ?
C24 C23 C22 C21 1.9(5) . . . . ?
C24 C25 C26 Ru1 -53.0(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C27 C21 C26 Ru1 -123.9(3) . . . . ?
C27 C21 C26 C25 -177.2(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
;
