# 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. 
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#######################################################################

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2111989'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_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         'C25 H19 N4 P'
_chemical_formula_sum            'C25 H19 N4 P'
_chemical_formula_weight         406.41
_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/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                   11.3662(6)
_cell_length_b                   14.8698(11)
_cell_length_c                   12.1278(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.647(5)
_cell_angle_gamma                90
_cell_volume                     2048.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.168
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91527
_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             848
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12756
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.077
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.874
_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_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                4316
_reflns_number_total             5750
_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         0.755
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.032
_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)+(0.0720P)²+0.8749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1651
_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:
 C19(H19), C7(H7), C21(H21), C10(H10), C13(H13), C5(H5), C25(H25), C18(H18),
 C15(H15), C16(H16), C2(H2), C23(H23), C22(H22), C24(H24), C11(H11), C4(H4),
 C17(H17), C12(H12), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.27508(4) 0.81038(3) 0.58730(4) 0.02301(14) Uani 1 1 d . . . . .
N1 N 0.20553(13) 0.62179(11) 0.66314(14) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.14961(14) 0.39166(12) 0.46294(15) 0.0296(4) Uani 1 1 d . . . . .
N3 N 0.35209(13) 0.55126(12) 0.59720(15) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.32479(14) 0.61809(12) 0.66232(16) 0.0308(4) Uani 1 1 d . . . . .
C20 C 0.40300(15) 0.85292(13) 0.66677(16) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.17253(15) 0.78225(13) 0.69735(15) 0.0230(4) Uani 1 1 d . . . . .
C19 C 0.22279(17) 1.00013(14) 0.58019(17) 0.0289(4) Uani 1 1 d . . . . .
H19 H 0.264053 1.005997 0.649050 0.035 Uiso 1 1 calc R . . . .
C8 C 0.25060(16) 0.51206(13) 0.55606(16) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.14768(15) 0.69236(13) 0.72180(15) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.15659(16) 0.55675(13) 0.59879(16) 0.0265(4) Uani 1 1 d . . . . .
H7 H 0.075263 0.544686 0.586008 0.032 Uiso 1 1 calc R . . . .
C14 C 0.21237(15) 0.91504(13) 0.53047(16) 0.0246(4) Uani 1 1 d . . . . .
C9 C 0.25301(16) 0.43482(13) 0.48076(16) 0.0256(4) Uani 1 1 d . . . . .
C21 C 0.48470(16) 0.90602(14) 0.61176(18) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.470029 0.921615 0.536655 0.035 Uiso 1 1 calc R . . . .
C10 C 0.35720(16) 0.40769(15) 0.43235(17) 0.0296(4) Uani 1 1 d . . . . .
H10 H 0.427958 0.440582 0.445029 0.036 Uiso 1 1 calc R . . . .
C13 C 0.15144(18) 0.31923(15) 0.39874(19) 0.0350(5) Uani 1 1 d . . . . .
H13 H 0.079468 0.287863 0.386257 0.042 Uiso 1 1 calc R . . . .
C5 C 0.11085(17) 0.84806(14) 0.75587(16) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.126201 0.909871 0.742628 0.033 Uiso 1 1 calc R . . . .
C25 C 0.42790(17) 0.82900(15) 0.77621(17) 0.0309(4) Uani 1 1 d . . . . .
H25 H 0.374083 0.792592 0.814776 0.037 Uiso 1 1 calc R . . . .
C18 C 0.17363(18) 1.07568(15) 0.53004(19) 0.0335(5) Uani 1 1 d . . . . .
H18 H 0.181373 1.132867 0.564427 0.040 Uiso 1 1 calc R . . . .
C15 C 0.15303(17) 0.90846(15) 0.42858(17) 0.0298(4) Uani 1 1 d . . . . .
H15 H 0.146940 0.851722 0.392859 0.036 Uiso 1 1 calc R . . . .
C16 C 0.10252(17) 0.98406(15) 0.37842(18) 0.0335(5) Uani 1 1 d . . . . .
H16 H 0.061092 0.978383 0.309622 0.040 Uiso 1 1 calc R . . . .
C2 C 0.06595(18) 0.66775(15) 0.79991(18) 0.0332(5) Uani 1 1 d . . . . .
H2 H 0.051978 0.606123 0.815500 0.040 Uiso 1 1 calc R . . . .
C23 C 0.61050(18) 0.91186(16) 0.7747(2) 0.0384(5) Uani 1 1 d . . . . .
H23 H 0.680527 0.931907 0.811651 0.046 Uiso 1 1 calc R . . . .
C22 C 0.58692(17) 0.93616(15) 0.6656(2) 0.0355(5) Uani 1 1 d . . . . .
H22 H 0.640571 0.973332 0.627940 0.043 Uiso 1 1 calc R . . . .
C24 C 0.53130(19) 0.85827(17) 0.82919(19) 0.0380(5) Uani 1 1 d . . . . .
H24 H 0.547658 0.841258 0.903561 0.046 Uiso 1 1 calc R . . . .
C11 C 0.35585(19) 0.33175(16) 0.36525(19) 0.0366(5) Uani 1 1 d . . . . .
H11 H 0.425621 0.311736 0.331613 0.044 Uiso 1 1 calc R . . . .
C4 C 0.02777(17) 0.82423(15) 0.83280(16) 0.0312(4) Uani 1 1 d . . . . .
H4 H -0.013713 0.869766 0.870524 0.037 Uiso 1 1 calc R . . . .
C17 C 0.11263(17) 1.06744(16) 0.42873(19) 0.0343(5) Uani 1 1 d . . . . .
H17 H 0.078198 1.118928 0.394485 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2509(2) 0.28601(16) 0.3485(2) 0.0378(5) Uani 1 1 d . . . . .
H12 H 0.246968 0.233442 0.304056 0.045 Uiso 1 1 calc R . . . .
C3 C 0.00523(18) 0.73460(16) 0.85466(18) 0.0353(5) Uani 1 1 d . . . . .
H3 H -0.051745 0.718785 0.907076 0.042 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 C20 1.8337(19) . ?
P1 C6 1.8451(18) . ?
P1 C14 1.838(2) . ?
N1 N2 1.357(2) . ?
N1 C1 1.438(2) . ?
N1 C7 1.352(3) . ?
N4 C9 1.351(2) . ?
N4 C13 1.329(3) . ?
N3 N2 1.312(2) . ?
N3 C8 1.373(2) . ?
C20 C21 1.402(3) . ?
C20 C25 1.395(3) . ?
C6 C1 1.400(3) . ?
C6 C5 1.408(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.405(3) . ?
C19 C18 1.387(3) . ?
C8 C7 1.372(2) . ?
C8 C9 1.468(3) . ?
C1 C2 1.395(3) . ?
C7 H7 0.9500 . ?
C14 C15 1.394(3) . ?
C9 C10 1.396(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.399(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(3) . ?
C23 C24 1.384(3) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C3 H3 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
C20 P1 C6 101.88(8) . . ?
C20 P1 C14 101.43(9) . . ?
C14 P1 C6 102.53(8) . . ?
N2 N1 C1 120.29(16) . . ?
C7 N1 N2 111.17(15) . . ?
C7 N1 C1 128.40(15) . . ?
C13 N4 C9 116.77(17) . . ?
N2 N3 C8 109.23(15) . . ?
N3 N2 N1 106.78(15) . . ?
C21 C20 P1 118.04(15) . . ?
C25 C20 P1 123.24(15) . . ?
C25 C20 C21 118.49(18) . . ?
C1 C6 P1 120.35(14) . . ?
C1 C6 C5 116.79(17) . . ?
C5 C6 P1 122.77(15) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C14 120.87(19) . . ?
N3 C8 C9 121.84(16) . . ?
C7 C8 N3 108.19(18) . . ?
C7 C8 C9 129.97(18) . . ?
C6 C1 N1 119.63(16) . . ?
C2 C1 N1 117.88(17) . . ?
C2 C1 C6 122.47(18) . . ?
N1 C7 C8 104.62(16) . . ?
N1 C7 H7 127.7 . . ?
C8 C7 H7 127.7 . . ?
C19 C14 P1 125.07(15) . . ?
C15 C14 P1 116.46(16) . . ?
C15 C14 C19 118.44(19) . . ?
N4 C9 C8 116.07(16) . . ?
N4 C9 C10 122.67(19) . . ?
C10 C9 C8 121.25(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.01(19) . . ?
C11 C10 H10 120.5 . . ?
N4 C13 H13 117.6 . . ?
N4 C13 C12 124.8(2) . . ?
C12 C13 H13 117.6 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.20(19) . . ?
C4 C5 H5 119.4 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.30(19) . . ?
C24 C25 H25 119.8 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.68(19) . . ?
C12 C11 H11 120.7 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.41(19) . . ?
C3 C4 H4 119.8 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.0(2) . . ?
C11 C12 H12 121.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.00(18) . . ?
C4 C3 H3 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
P1 C20 C21 C22 -176.36(15) . . . . ?
P1 C20 C25 C24 175.07(16) . . . . ?
P1 C6 C1 N1 2.1(2) . . . . ?
P1 C6 C1 C2 -176.37(16) . . . . ?
P1 C6 C5 C4 175.27(16) . . . . ?
P1 C14 C15 C16 -179.88(14) . . . . ?
N1 C1 C2 C3 -177.43(18) . . . . ?
N4 C9 C10 C11 -1.8(3) . . . . ?
N4 C13 C12 C11 -0.7(4) . . . . ?
N3 C8 C7 N1 0.6(2) . . . . ?
N3 C8 C9 N4 167.71(18) . . . . ?
N3 C8 C9 C10 -11.4(3) . . . . ?
N2 N1 C1 C6 56.0(2) . . . . ?
N2 N1 C1 C2 -125.5(2) . . . . ?
N2 N1 C7 C8 -0.6(2) . . . . ?
N2 N3 C8 C7 -0.4(2) . . . . ?
N2 N3 C8 C9 -179.70(17) . . . . ?
C20 P1 C6 C1 -109.07(16) . . . . ?
C20 P1 C6 C5 74.68(17) . . . . ?
C20 P1 C14 C19 -28.37(17) . . . . ?
C20 P1 C14 C15 149.73(14) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C20 C25 C24 C23 0.4(3) . . . . ?
C6 P1 C20 C21 -160.82(15) . . . . ?
C6 P1 C20 C25 24.69(18) . . . . ?
C6 P1 C14 C19 76.70(17) . . . . ?
C6 P1 C14 C15 -105.19(15) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C19 C14 C15 C16 -1.6(3) . . . . ?
C19 C18 C17 C16 -0.6(3) . . . . ?
C8 N3 N2 N1 0.1(2) . . . . ?
C8 C9 C10 C11 177.30(19) . . . . ?
C1 N1 N2 N3 -175.88(16) . . . . ?
C1 N1 C7 C8 175.24(18) . . . . ?
C1 C6 C5 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C7 N1 N2 N3 0.3(2) . . . . ?
C7 N1 C1 C6 -119.5(2) . . . . ?
C7 N1 C1 C2 59.0(3) . . . . ?
C7 C8 C9 N4 -11.4(3) . . . . ?
C7 C8 C9 C10 169.5(2) . . . . ?
C14 P1 C20 C21 -55.23(16) . . . . ?
C14 P1 C20 C25 130.28(17) . . . . ?
C14 P1 C6 C1 146.21(15) . . . . ?
C14 P1 C6 C5 -30.05(18) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C9 N4 C13 C12 -0.7(3) . . . . ?
C9 C8 C7 N1 179.80(19) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C13 N4 C9 C8 -177.16(18) . . . . ?
C13 N4 C9 C10 1.9(3) . . . . ?
C5 C6 C1 N1 178.53(17) . . . . ?
C5 C6 C1 C2 0.1(3) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
C18 C19 C14 P1 179.09(15) . . . . ?
C18 C19 C14 C15 1.0(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C24 C23 C22 C21 -0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-6
_database_code_depnum_ccdc_archive 'CCDC 2111993'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_compound-6          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01056 Ang.  
RESPONSE: This alert due to the weak diffracted crystals. Multiple attempts were
made to grow better crystals. however, all yields diffracted weakly and showed
disorder in the atom positions.
;
# end Validation Reply Form
_audit_creation_date             2021-09-23
_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         'C37 H28 N4 P2'
_chemical_formula_sum            'C37 H28 N4 P2'
_chemical_formula_weight         590.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.2657(6)
_cell_length_b                   9.5652(5)
_cell_length_c                   16.3406(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.332(7)
_cell_angle_gamma                90
_cell_volume                     1554.60(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11950
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8490
_cell_measurement_theta_min      2.0640
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.68652
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0756
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5420
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      150.0
_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_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_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         0.986
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4753
_reflns_number_total             5420
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         0.376
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1830 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.31(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.036
_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)+(0.0558P)²+1.1966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.731(7)
 0.269(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C27(H27), C11(H11), C34(H34), C5(H5), C30(H30), C15(H15),
 C12(H12), C10(H10), C36(H36), C35(H35), C29(H29), C13(H13), C9(H9), C4(H4),
 C31(H31), C16(H16), C28(H28), C25(H25), C22(H22), C21(H21), C3(H3), C24(H24),
 C18(H18), C23(H23), C19(H19), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.71263(14) 0.61058(16) 0.60409(10) 0.0245(4) Uani 1 1 d . . . . .
P1 P 0.24271(16) 0.53078(17) 0.39913(11) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.6255(5) 0.6071(5) 0.3767(3) 0.0281(12) Uani 1 1 d . . . . .
N3 N 0.4028(5) 0.8687(5) 0.5125(3) 0.0286(12) Uani 1 1 d . . . . .
N1 N 0.4998(5) 0.7028(5) 0.4619(3) 0.0245(11) Uani 1 1 d . . . . .
N2 N 0.3961(5) 0.7961(5) 0.4441(3) 0.0281(13) Uani 1 1 d . . . . .
C37 C 0.9724(6) 0.6013(7) 0.5869(4) 0.0321(15) Uani 1 1 d . . . . .
H37 H 0.975995 0.513887 0.615007 0.039 Uiso 1 1 calc R . . . .
C33 C 0.8523(6) 0.8065(7) 0.5289(4) 0.0303(15) Uani 1 1 d . . . . .
H33 H 0.771688 0.859726 0.516085 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5399(6) 0.8931(6) 0.6581(4) 0.0248(14) Uani 1 1 d . . . . .
C27 C 0.5820(7) 0.3584(7) 0.5889(5) 0.0345(16) Uani 1 1 d . . . . .
H27 H 0.539423 0.399904 0.628289 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5921(8) 1.0359(7) 0.8110(5) 0.0428(19) Uani 1 1 d . . . . .
H11 H 0.609879 1.085826 0.862873 0.051 Uiso 1 1 calc R . . . .
C1 C 0.5084(6) 0.6031(6) 0.3977(4) 0.0226(13) Uani 1 1 d . . . . .
C32 C 0.8534(6) 0.6759(7) 0.5660(4) 0.0270(14) Uani 1 1 d . . . . .
C7 C 0.5098(6) 0.8238(6) 0.5749(4) 0.0239(13) Uani 1 1 d . . . . .
C6 C 0.5729(6) 0.7151(6) 0.5441(4) 0.0221(13) Uani 1 1 d . . . . .
C14 C 0.1366(7) 0.6311(7) 0.3126(4) 0.0325(15) Uani 1 1 d . . . . .
C34 C 0.9660(7) 0.8603(8) 0.5104(5) 0.0417(18) Uani 1 1 d . . . . .
H34 H 0.963039 0.949767 0.484760 0.050 Uiso 1 1 calc R . . . .
C2 C 0.3992(6) 0.5181(7) 0.3635(4) 0.0288(15) Uani 1 1 d . . . . .
C5 C 0.6391(7) 0.5151(7) 0.3176(4) 0.0330(16) Uani 1 1 d . . . . .
H5 H 0.720826 0.514923 0.300194 0.040 Uiso 1 1 calc R . . . .
C30 C 0.7073(8) 0.2359(7) 0.4756(5) 0.0431(19) Uani 1 1 d . . . . .
H30 H 0.750661 0.193142 0.437026 0.052 Uiso 1 1 calc R . . . .
C15 C 0.1789(8) 0.6943(8) 0.2479(5) 0.0429(19) Uani 1 1 d . . . . .
H15 H 0.269607 0.684092 0.244810 0.051 Uiso 1 1 calc R . . . .
C12 C 0.6981(8) 0.9900(7) 0.7790(4) 0.0370(17) Uani 1 1 d . . . . .
H12 H 0.788399 1.007092 0.809155 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4604(8) 1.0090(8) 0.7675(4) 0.0407(18) Uani 1 1 d . . . . .
H10 H 0.388152 1.039590 0.789825 0.049 Uiso 1 1 calc R . . . .
C36 C 1.0878(7) 0.6546(8) 0.5666(5) 0.0413(18) Uani 1 1 d . . . . .
H36 H 1.168354 0.601298 0.578655 0.050 Uiso 1 1 calc R . . . .
C35 C 1.0846(7) 0.7847(9) 0.5291(5) 0.046(2) Uani 1 1 d . . . . .
H35 H 1.163079 0.821780 0.516228 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6114(9) 0.1632(7) 0.5050(5) 0.0469(19) Uani 1 1 d . . . . .
H29 H 0.587644 0.070931 0.485375 0.056 Uiso 1 1 calc R . . . .
C13 C 0.6708(7) 0.9192(7) 0.7027(4) 0.0316(15) Uani 1 1 d . . . . .
H13 H 0.743155 0.887949 0.680638 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4345(7) 0.9375(7) 0.6916(4) 0.0340(16) Uani 1 1 d . . . . .
H9 H 0.344294 0.918517 0.662033 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5400(8) 0.4202(7) 0.2804(4) 0.0377(17) Uani 1 1 d . . . . .
H4 H 0.554729 0.355075 0.239745 0.045 Uiso 1 1 calc R . . . .
C31 C 0.7398(7) 0.3725(7) 0.5032(4) 0.0334(16) Uani 1 1 d . . . . .
H31 H 0.806062 0.422926 0.483744 0.040 Uiso 1 1 calc R . . . .
C16 C 0.0892(10) 0.7735(8) 0.1866(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.119953 0.817499 0.142791 0.067 Uiso 1 1 calc R . . . .
C28 C 0.5504(8) 0.2228(8) 0.5620(5) 0.0440(19) Uani 1 1 d . . . . .
H28 H 0.486550 0.171189 0.582990 0.053 Uiso 1 1 calc R . . . .
C26 C 0.6756(6) 0.4343(6) 0.5588(4) 0.0280(14) Uani 1 1 d . . . . .
C25 C 0.2139(7) 0.2559(8) 0.4394(5) 0.0438(19) Uani 1 1 d . . . . .
H25 H 0.262944 0.286222 0.493603 0.053 Uiso 1 1 calc R . . . .
C20 C 0.1769(6) 0.3524(7) 0.3739(4) 0.0299(15) Uani 1 1 d . . . . .
C22 C 0.0655(9) 0.1674(8) 0.2848(6) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.013078 0.137653 0.231288 0.061 Uiso 1 1 calc R . . . .
C21 C 0.1005(9) 0.3076(8) 0.2982(5) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.070460 0.372984 0.253799 0.058 Uiso 1 1 calc R . . . .
C3 C 0.4194(7) 0.4220(7) 0.3036(4) 0.0349(16) Uani 1 1 d . . . . .
H3 H 0.350280 0.357836 0.278697 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1799(8) 0.1164(8) 0.4263(6) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.207333 0.051214 0.471099 0.064 Uiso 1 1 calc R . . . .
C18 C -0.0867(9) 0.7264(8) 0.2526(6) 0.056(2) Uani 1 1 d . . . . .
H18 H -0.178347 0.735137 0.253896 0.068 Uiso 1 1 calc R . . . .
C23 C 0.1067(8) 0.0720(8) 0.3487(6) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.084690 -0.024051 0.339251 0.058 Uiso 1 1 calc R . . . .
C19 C 0.0015(7) 0.6501(7) 0.3158(6) 0.0443(19) Uani 1 1 d . . . . .
H19 H -0.029472 0.610901 0.360947 0.053 Uiso 1 1 calc R . . . .
C17 C -0.0431(10) 0.7880(8) 0.1895(6) 0.060(3) Uani 1 1 d . . . . .
H17 H -0.103508 0.840942 0.147495 0.072 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
P2 C32 1.820(6) . ?
P2 C6 1.823(6) . ?
P2 C26 1.843(7) . ?
P1 C14 1.829(7) . ?
P1 C2 1.844(7) . ?
P1 C20 1.844(7) . ?
N4 C1 1.330(8) . ?
N4 C5 1.338(8) . ?
N3 N2 1.303(7) . ?
N3 C7 1.369(8) . ?
N1 N2 1.364(7) . ?
N1 C1 1.437(8) . ?
N1 C6 1.371(8) . ?
C37 H37 0.9500 . ?
C37 C32 1.383(9) . ?
C37 C36 1.403(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(9) . ?
C33 C34 1.376(10) . ?
C8 C7 1.475(9) . ?
C8 C13 1.384(9) . ?
C8 C9 1.393(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(10) . ?
C27 C26 1.388(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(10) . ?
C11 C10 1.386(11) . ?
C1 C2 1.386(9) . ?
C7 C6 1.384(8) . ?
C14 C15 1.378(10) . ?
C14 C19 1.411(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(11) . ?
C2 C3 1.395(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(11) . ?
C30 C31 1.395(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(11) . ?
C35 H35 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.369(12) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.381(10) . ?
C31 H31 0.9500 . ?
C31 C26 1.380(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(14) . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C25 C20 1.393(10) . ?
C25 C24 1.382(10) . ?
C20 C21 1.359(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.391(10) . ?
C22 C23 1.372(11) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.371(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(11) . ?
C18 C17 1.356(14) . ?
C23 H23 0.9500 . ?
C19 H19 0.9500 . ?
C17 H17 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
C32 P2 C6 102.3(3) . . ?
C32 P2 C26 106.2(3) . . ?
C6 P2 C26 103.3(3) . . ?
C14 P1 C2 100.9(3) . . ?
C14 P1 C20 101.4(3) . . ?
C20 P1 C2 99.7(3) . . ?
C1 N4 C5 115.5(6) . . ?
N2 N3 C7 109.5(5) . . ?
N2 N1 C1 117.7(5) . . ?
N2 N1 C6 111.2(5) . . ?
C6 N1 C1 130.9(5) . . ?
N3 N2 N1 107.0(5) . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0(7) . . ?
C36 C37 H37 120.0 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.2(6) . . ?
C13 C8 C7 121.4(6) . . ?
C13 C8 C9 119.0(6) . . ?
C9 C8 C7 119.6(6) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.5(7) . . ?
C26 C27 H27 119.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
N4 C1 N1 113.2(5) . . ?
N4 C1 C2 127.2(6) . . ?
C2 C1 N1 119.6(5) . . ?
C37 C32 P2 117.8(5) . . ?
C37 C32 C33 118.9(6) . . ?
C33 C32 P2 122.5(5) . . ?
N3 C7 C8 119.4(5) . . ?
N3 C7 C6 109.0(5) . . ?
C6 C7 C8 131.6(6) . . ?
N1 C6 P2 130.3(5) . . ?
N1 C6 C7 103.3(5) . . ?
C7 C6 P2 126.4(5) . . ?
C15 C14 P1 125.6(6) . . ?
C15 C14 C19 118.1(7) . . ?
C19 C14 P1 116.2(6) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(7) . . ?
C35 C34 H34 119.9 . . ?
C1 C2 P1 121.0(5) . . ?
C1 C2 C3 115.1(6) . . ?
C3 C2 P1 123.9(5) . . ?
N4 C5 H5 118.3 . . ?
N4 C5 C4 123.4(6) . . ?
C4 C5 H5 118.3 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.5(7) . . ?
C31 C30 H30 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(8) . . ?
C16 C15 H15 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 H10 120.1 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(7) . . ?
C35 C36 H36 119.9 . . ?
C34 C35 C36 119.4(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C8 C13 C12 121.0(6) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.8 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C30 C31 H31 120.1 . . ?
C26 C31 C30 119.9(7) . . ?
C26 C31 H31 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(9) . . ?
C17 C16 H16 119.7 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C26 P2 115.4(5) . . ?
C31 C26 P2 124.8(5) . . ?
C31 C26 C27 119.6(6) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C20 120.7(7) . . ?
C25 C20 P1 115.2(5) . . ?
C21 C20 P1 126.3(5) . . ?
C21 C20 C25 118.4(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.1(8) . . ?
C20 C21 C22 121.0(7) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 120.0 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?

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 C14 C15 C16 -177.5(6) . . . . ?
P1 C14 C19 C18 179.5(6) . . . . ?
P1 C2 C3 C4 179.8(5) . . . . ?
P1 C20 C21 C22 174.8(7) . . . . ?
N4 C1 C2 P1 -178.4(5) . . . . ?
N4 C1 C2 C3 3.5(10) . . . . ?
N4 C5 C4 C3 1.7(11) . . . . ?
N3 C7 C6 P2 -175.2(4) . . . . ?
N3 C7 C6 N1 1.4(6) . . . . ?
N1 C1 C2 P1 0.0(8) . . . . ?
N1 C1 C2 C3 -178.1(6) . . . . ?
N2 N3 C7 C8 178.5(5) . . . . ?
N2 N3 C7 C6 -0.9(7) . . . . ?
N2 N1 C1 N4 123.7(6) . . . . ?
N2 N1 C1 C2 -55.0(7) . . . . ?
N2 N1 C6 P2 174.9(5) . . . . ?
N2 N1 C6 C7 -1.4(6) . . . . ?
C37 C36 C35 C34 -1.2(12) . . . . ?
C33 C34 C35 C36 -0.1(12) . . . . ?
C8 C7 C6 P2 5.5(10) . . . . ?
C8 C7 C6 N1 -177.9(6) . . . . ?
C11 C12 C13 C8 -0.2(10) . . . . ?
C11 C10 C9 C8 -0.5(10) . . . . ?
C1 N4 C5 C4 -0.6(9) . . . . ?
C1 N1 N2 N3 175.7(5) . . . . ?
C1 N1 C6 P2 1.1(10) . . . . ?
C1 N1 C6 C7 -175.2(6) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C32 P2 C6 N1 78.0(6) . . . . ?
C32 P2 C6 C7 -106.4(6) . . . . ?
C32 P2 C26 C27 172.0(5) . . . . ?
C32 P2 C26 C31 -3.5(6) . . . . ?
C32 C37 C36 C35 2.9(11) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C7 N3 N2 N1 -0.1(6) . . . . ?
C7 C8 C13 C12 177.0(6) . . . . ?
C7 C8 C9 C10 -176.8(6) . . . . ?
C6 P2 C32 C37 -168.2(5) . . . . ?
C6 P2 C32 C33 22.0(6) . . . . ?
C6 P2 C26 C27 -80.7(5) . . . . ?
C6 P2 C26 C31 103.8(6) . . . . ?
C6 N1 N2 N3 1.0(6) . . . . ?
C6 N1 C1 N4 -62.9(8) . . . . ?
C6 N1 C1 C2 118.5(7) . . . . ?
C14 P1 C2 C1 101.9(5) . . . . ?
C14 P1 C2 C3 -80.2(6) . . . . ?
C14 P1 C20 C25 -164.5(6) . . . . ?
C14 P1 C20 C21 17.4(7) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C34 C33 C32 P2 171.7(6) . . . . ?
C34 C33 C32 C37 2.0(10) . . . . ?
C2 P1 C14 C15 -8.7(6) . . . . ?
C2 P1 C14 C19 174.5(5) . . . . ?
C2 P1 C20 C25 92.2(6) . . . . ?
C2 P1 C20 C21 -86.0(7) . . . . ?
C5 N4 C1 N1 179.4(5) . . . . ?
C5 N4 C1 C2 -2.1(9) . . . . ?
C5 C4 C3 C2 -0.1(11) . . . . ?
C30 C29 C28 C27 1.8(12) . . . . ?
C30 C31 C26 P2 177.3(5) . . . . ?
C30 C31 C26 C27 2.0(10) . . . . ?
C15 C14 C19 C18 2.5(10) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C12 C11 C10 C9 -0.7(11) . . . . ?
C10 C11 C12 C13 1.0(11) . . . . ?
C36 C37 C32 P2 -173.5(5) . . . . ?
C36 C37 C32 C33 -3.3(10) . . . . ?
C29 C30 C31 C26 -0.5(11) . . . . ?
C13 C8 C7 N3 -140.7(6) . . . . ?
C13 C8 C7 C6 38.6(10) . . . . ?
C13 C8 C9 C10 1.3(9) . . . . ?
C9 C8 C7 N3 37.3(8) . . . . ?
C9 C8 C7 C6 -143.5(7) . . . . ?
C9 C8 C13 C12 -1.0(10) . . . . ?
C31 C30 C29 C28 -1.4(12) . . . . ?
C28 C27 C26 P2 -177.4(6) . . . . ?
C28 C27 C26 C31 -1.6(10) . . . . ?
C26 P2 C32 C37 -60.2(6) . . . . ?
C26 P2 C32 C33 130.0(5) . . . . ?
C26 P2 C6 N1 -32.2(6) . . . . ?
C26 P2 C6 C7 143.4(5) . . . . ?
C26 C27 C28 C29 -0.3(11) . . . . ?
C25 C20 C21 C22 -3.3(12) . . . . ?
C25 C24 C23 C22 -1.2(13) . . . . ?
C20 P1 C14 C15 -111.1(6) . . . . ?
C20 P1 C14 C19 72.2(6) . . . . ?
C20 P1 C2 C1 -154.4(5) . . . . ?
C20 P1 C2 C3 23.5(7) . . . . ?
C20 C25 C24 C23 -1.3(13) . . . . ?
C21 C22 C23 C24 1.4(13) . . . . ?
C24 C25 C20 P1 -174.8(7) . . . . ?
C24 C25 C20 C21 3.5(12) . . . . ?
C23 C22 C21 C20 0.8(14) . . . . ?
C19 C14 C15 C16 -0.8(10) . . . . ?
C19 C18 C17 C16 1.1(12) . . . . ?
C17 C18 C19 C14 -2.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.731(7)
2 0.269(7)

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2111990'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_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         'C25 H18 Br N4 P'
_chemical_formula_sum            'C25 H18 Br N4 P'
_chemical_formula_weight         485.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5772(3)
_cell_length_b                   10.3094(4)
_cell_length_c                   21.5985(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2132.53(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0820
_cell_measurement_theta_min      2.1880
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83354
_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    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.239
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_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   -107.00  18.50   0.50    8.00    --  -20.00 -72.00-180.00  251
  2  ω    -53.00  45.00   0.50    8.00    --  -20.00  72.00  36.00  196
  3  ω    -44.00 -14.00   0.50    8.00    --  -20.00  72.00 108.00   60
  4  ω    -59.00 -24.00   0.50    8.00    --  -20.00  72.00-180.00   70
;
_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_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         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                5305
_reflns_number_total             6271
_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         0.525
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 1852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.031
_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)+(0.0573P)²+0.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1204
_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:
 C22(H22), C17(H17), C19(H19), C3(H3), C23(H23), C18(H18), C15(H15), C13(H13),
 C4(H4), C5(H5), C16(H16), C21(H21), C25(H25), C12(H12), C24(H24), C2(H2),
 C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71831(5) 0.75833(5) 0.65149(2) 0.02315(14) Uani 1 1 d . . . . .
P1 P 0.33551(11) 0.68129(11) 0.67099(5) 0.0117(2) Uani 1 1 d . . . . .
N3 N 0.5580(4) 0.3667(4) 0.61406(19) 0.0166(8) Uani 1 1 d . . . . .
N2 N 0.6185(4) 0.4051(4) 0.66441(19) 0.0152(8) Uani 1 1 d . . . . .
N4 N 0.2609(4) 0.5013(4) 0.53130(18) 0.0175(8) Uani 1 1 d . . . . .
N1 N 0.5497(4) 0.5115(4) 0.68439(18) 0.0123(7) Uani 1 1 d . . . . .
C8 C 0.4486(4) 0.4473(4) 0.6009(2) 0.0125(8) Uani 1 1 d . . . . .
C22 C 0.3452(5) 0.8582(5) 0.5021(2) 0.0227(10) Uani 1 1 d . . . . .
H22 H 0.410974 0.871004 0.469721 0.027 Uiso 1 1 calc R . . . .
C17 C -0.0510(5) 0.4750(5) 0.7511(2) 0.0204(10) Uani 1 1 d . . . . .
H17 H -0.128070 0.430701 0.768970 0.024 Uiso 1 1 calc R . . . .
C19 C 0.0821(4) 0.5367(4) 0.6614(2) 0.0144(9) Uani 1 1 d . . . . .
H19 H 0.095364 0.535380 0.617784 0.017 Uiso 1 1 calc R . . . .
C6 C 0.6821(4) 0.6891(4) 0.7310(2) 0.0145(9) Uani 1 1 d . . . . .
C3 C 0.6381(5) 0.5851(5) 0.8474(2) 0.0200(9) Uani 1 1 d . . . . .
H3 H 0.623387 0.549354 0.887383 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3689(4) 0.4230(4) 0.5436(2) 0.0143(9) Uani 1 1 d . . . . .
C23 C 0.2149(6) 0.9180(5) 0.4993(2) 0.0243(10) Uani 1 1 d . . . . .
H23 H 0.191543 0.971098 0.464891 0.029 Uiso 1 1 calc R . . . .
C18 C -0.0334(5) 0.4754(5) 0.6873(2) 0.0190(10) Uani 1 1 d . . . . .
H18 H -0.100039 0.433895 0.661430 0.023 Uiso 1 1 calc R . . . .
C15 C 0.1562(5) 0.6026(5) 0.7628(2) 0.0172(9) Uani 1 1 d . . . . .
H15 H 0.219435 0.648562 0.788650 0.021 Uiso 1 1 calc R . . . .
C13 C 0.1934(5) 0.4838(5) 0.4781(2) 0.0201(10) Uani 1 1 d . . . . .
H13 H 0.118651 0.540852 0.468432 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7191(5) 0.6948(5) 0.8399(2) 0.0196(9) Uani 1 1 d . . . . .
H4 H 0.760741 0.733967 0.875157 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4403(4) 0.5428(4) 0.6461(2) 0.0113(8) Uani 1 1 d . . . . .
C5 C 0.7407(4) 0.7488(5) 0.7818(2) 0.0188(9) Uani 1 1 d . . . . .
H5 H 0.794858 0.825446 0.777186 0.023 Uiso 1 1 calc R . . . .
C16 C 0.0436(5) 0.5392(5) 0.7887(2) 0.0201(10) Uani 1 1 d . . . . .
H16 H 0.030848 0.539659 0.832320 0.024 Uiso 1 1 calc R . . . .
C1 C 0.6016(4) 0.5779(4) 0.7378(2) 0.0131(8) Uani 1 1 d . . . . .
C20 C 0.2837(4) 0.7608(4) 0.59955(19) 0.0135(8) Uani 1 1 d . . . . .
C21 C 0.3788(5) 0.7802(4) 0.5521(2) 0.0177(9) Uani 1 1 d . . . . .
H21 H 0.467766 0.739669 0.553873 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1779(4) 0.5996(4) 0.6990(2) 0.0137(8) Uani 1 1 d . . . . .
C25 C 0.1530(5) 0.8197(5) 0.5962(2) 0.0172(9) Uani 1 1 d . . . . .
H25 H 0.086172 0.805110 0.627919 0.021 Uiso 1 1 calc R . . . .
C12 C 0.2260(5) 0.3870(5) 0.4359(2) 0.0227(10) Uani 1 1 d . . . . .
H12 H 0.174989 0.378022 0.398465 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1200(5) 0.9001(5) 0.5463(2) 0.0232(11) Uani 1 1 d . . . . .
H24 H 0.031959 0.942419 0.544819 0.028 Uiso 1 1 calc R . . . .
C2 C 0.5784(5) 0.5277(5) 0.7955(2) 0.0176(9) Uani 1 1 d . . . . .
H2 H 0.521019 0.453143 0.800201 0.021 Uiso 1 1 calc R . . . .
C11 C 0.3348(6) 0.3040(5) 0.4500(2) 0.0275(11) Uani 1 1 d . . . . .
H11 H 0.359013 0.235447 0.422685 0.033 Uiso 1 1 calc R . . . .
C10 C 0.4077(5) 0.3222(5) 0.5044(2) 0.0216(10) Uani 1 1 d . . . . .
H10 H 0.483233 0.266724 0.514936 0.026 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
Br1 C6 1.891(4) . ?
P1 C7 1.826(4) . ?
P1 C20 1.817(4) . ?
P1 C14 1.831(4) . ?
N3 N2 1.294(5) . ?
N3 C8 1.367(6) . ?
N2 N1 1.351(5) . ?
N4 C9 1.338(6) . ?
N4 C13 1.331(6) . ?
N1 C7 1.374(5) . ?
N1 C1 1.431(6) . ?
C8 C9 1.476(6) . ?
C8 C7 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(7) . ?
C22 C21 1.384(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C17 C16 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(6) . ?
C19 C14 1.387(6) . ?
C6 C5 1.378(6) . ?
C6 C1 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C3 C2 1.389(7) . ?
C9 C10 1.391(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.379(7) . ?
C15 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C1 C2 1.367(6) . ?
C20 C21 1.386(6) . ?
C20 C25 1.393(6) . ?
C21 H21 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.395(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(7) . ?
C24 H24 0.9500 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.379(7) . ?
C10 H10 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
C7 P1 C14 101.01(19) . . ?
C20 P1 C7 104.6(2) . . ?
C20 P1 C14 105.2(2) . . ?
N2 N3 C8 109.4(4) . . ?
N3 N2 N1 107.4(3) . . ?
C13 N4 C9 117.7(4) . . ?
N2 N1 C7 111.8(4) . . ?
N2 N1 C1 118.5(3) . . ?
C7 N1 C1 129.7(4) . . ?
N3 C8 C9 117.9(4) . . ?
N3 C8 C7 109.2(4) . . ?
C7 C8 C9 132.8(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.1(4) . . ?
C5 C6 Br1 118.7(3) . . ?
C5 C6 C1 120.6(4) . . ?
C1 C6 Br1 120.7(3) . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
N4 C9 C8 117.6(4) . . ?
N4 C9 C10 122.5(4) . . ?
C10 C9 C8 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
N4 C13 H13 118.1 . . ?
N4 C13 C12 123.8(5) . . ?
C12 C13 H13 118.1 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
N1 C7 P1 115.2(3) . . ?
N1 C7 C8 102.3(4) . . ?
C8 C7 P1 142.5(3) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C6 C1 N1 120.1(4) . . ?
C2 C1 N1 119.9(4) . . ?
C2 C1 C6 120.0(4) . . ?
C21 C20 P1 120.9(3) . . ?
C21 C20 C25 119.3(4) . . ?
C25 C20 P1 119.1(3) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C19 C14 P1 124.5(3) . . ?
C19 C14 C15 119.4(4) . . ?
C15 C14 P1 116.1(3) . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.1(5) . . ?
C11 C12 H12 121.0 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5 . . ?

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
Br1 C6 C5 C4 -177.3(3) . . . . ?
Br1 C6 C1 N1 2.5(5) . . . . ?
Br1 C6 C1 C2 178.9(3) . . . . ?
P1 C20 C21 C22 -169.8(4) . . . . ?
P1 C20 C25 C24 168.9(4) . . . . ?
N3 N2 N1 C7 0.4(5) . . . . ?
N3 N2 N1 C1 -176.3(4) . . . . ?
N3 C8 C9 N4 179.2(4) . . . . ?
N3 C8 C9 C10 -1.2(6) . . . . ?
N3 C8 C7 P1 -176.5(4) . . . . ?
N3 C8 C7 N1 0.2(5) . . . . ?
N2 N3 C8 C9 177.6(4) . . . . ?
N2 N3 C8 C7 0.1(5) . . . . ?
N2 N1 C7 P1 177.4(3) . . . . ?
N2 N1 C7 C8 -0.4(5) . . . . ?
N2 N1 C1 C6 99.6(5) . . . . ?
N2 N1 C1 C2 -76.8(5) . . . . ?
N4 C9 C10 C11 1.8(7) . . . . ?
N4 C13 C12 C11 0.0(8) . . . . ?
N1 C1 C2 C3 174.5(4) . . . . ?
C8 N3 N2 N1 -0.3(5) . . . . ?
C8 C9 C10 C11 -177.8(5) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C6 C1 C2 C3 -1.9(6) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C9 N4 C13 C12 2.1(7) . . . . ?
C9 C8 C7 P1 6.5(9) . . . . ?
C9 C8 C7 N1 -176.9(4) . . . . ?
C23 C22 C21 C20 0.0(7) . . . . ?
C18 C17 C16 C15 -0.6(8) . . . . ?
C18 C19 C14 P1 178.9(4) . . . . ?
C18 C19 C14 C15 -1.0(7) . . . . ?
C13 N4 C9 C8 176.6(4) . . . . ?
C13 N4 C9 C10 -3.0(7) . . . . ?
C13 C12 C11 C10 -1.2(8) . . . . ?
C4 C3 C2 C1 1.2(6) . . . . ?
C7 P1 C20 C21 -44.1(4) . . . . ?
C7 P1 C20 C25 145.4(3) . . . . ?
C7 P1 C14 C19 -69.5(4) . . . . ?
C7 P1 C14 C15 110.3(4) . . . . ?
C7 N1 C1 C6 -76.6(6) . . . . ?
C7 N1 C1 C2 107.1(5) . . . . ?
C7 C8 C9 N4 -3.9(7) . . . . ?
C7 C8 C9 C10 175.6(5) . . . . ?
C5 C6 C1 N1 -175.5(4) . . . . ?
C5 C6 C1 C2 0.9(6) . . . . ?
C16 C17 C18 C19 2.2(7) . . . . ?
C16 C15 C14 P1 -177.3(4) . . . . ?
C16 C15 C14 C19 2.6(7) . . . . ?
C1 N1 C7 P1 -6.3(6) . . . . ?
C1 N1 C7 C8 176.0(4) . . . . ?
C1 C6 C5 C4 0.7(6) . . . . ?
C20 P1 C7 N1 145.2(3) . . . . ?
C20 P1 C7 C8 -38.5(6) . . . . ?
C20 P1 C14 C19 39.2(4) . . . . ?
C20 P1 C14 C15 -141.0(3) . . . . ?
C20 C25 C24 C23 2.1(7) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C21 C20 C25 C24 -1.7(7) . . . . ?
C14 P1 C7 N1 -105.7(3) . . . . ?
C14 P1 C7 C8 70.7(6) . . . . ?
C14 P1 C20 C21 -150.1(4) . . . . ?
C14 P1 C20 C25 39.4(4) . . . . ?
C14 C19 C18 C17 -1.4(7) . . . . ?
C14 C15 C16 C17 -1.7(7) . . . . ?
C25 C20 C21 C22 0.6(7) . . . . ?
C12 C11 C10 C9 0.4(8) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2111991'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_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         'C25 H19 N4 P'
_chemical_formula_sum            'C25 H19 N4 P'
_chemical_formula_weight         406.41
_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                   8.7355(4)
_cell_length_b                   9.3623(4)
_cell_length_c                   12.7655(5)
_cell_angle_alpha                83.817(3)
_cell_angle_beta                 74.007(4)
_cell_angle_gamma                81.161(4)
_cell_volume                     989.34(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9820
_cell_measurement_theta_min      2.1610
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (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    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.149
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_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   16.00    --  -20.00   0.00-180.00  360
  2  ω    -73.50  19.00   0.50   16.00    --  -20.00 -72.00 -36.00  185
  3  ω    -65.50  19.00   0.50   16.00    --  -20.00 -72.00-180.00  169
  4  ω    -39.00   2.00   0.50   16.00    --  -20.00  72.00 108.00   82
  5  ω   -110.00  25.00   0.50   16.00    --  -20.00   0.00-108.00  270
  6  ω    -98.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  234
  7  ω    -80.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  198
  8  ω    -42.00  -6.00   0.50   16.00    --  -20.00  72.00-180.00   72
  9  ω    -59.00 -29.00   0.50   16.00    --  -20.00  72.00-108.00   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_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                3905
_reflns_number_total             5833
_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         0.295
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.050
_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)+(0.0431P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1327
_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), C6(H6), C5(H5), C19(H19), C12(H12), C13(H13), C15(H15), C3(H3),
 C21(H21), C11(H11), C4(H4), C10(H10), C18(H18), C17(H17), C25(H25), C16(H16),
 C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38204(6) 0.41983(5) 0.30210(4) 0.02542(13) Uani 1 1 d . . . . .
N1 N 0.27212(16) 0.40427(16) 0.11756(12) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.29096(17) 0.18189(17) 0.08334(12) 0.0267(3) Uani 1 1 d . . . . .
N2 N 0.24532(17) 0.31528(16) 0.04984(12) 0.0254(3) Uani 1 1 d . . . . .
N4 N 0.30673(18) -0.03718(17) 0.28408(13) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.2333(2) 0.55802(19) 0.09725(14) 0.0224(4) Uani 1 1 d . . . . .
C8 C 0.34801(19) 0.18517(19) 0.17226(14) 0.0224(4) Uani 1 1 d . . . . .
C9 C 0.4140(2) 0.04698(19) 0.22202(14) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.33668(19) 0.32735(19) 0.19707(14) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.2400(2) 0.36381(19) 0.42796(15) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.0822(2) 0.6106(2) 0.08504(14) 0.0258(4) Uani 1 1 d . . . . .
H2 H 0.005395 0.546648 0.090673 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3488(2) 0.6486(2) 0.08659(14) 0.0247(4) Uani 1 1 d . . . . .
H6 H 0.453759 0.610333 0.092022 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3078(2) 0.7965(2) 0.06779(15) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.384691 0.860429 0.061983 0.034 Uiso 1 1 calc R . . . .
C19 C 0.1522(2) 0.2476(2) 0.44244(15) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.164900 0.189585 0.383184 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5282(2) -0.2147(2) 0.30544(16) 0.0305(4) Uani 1 1 d . . . . .
H12 H 0.564159 -0.306916 0.335380 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3664(2) -0.1660(2) 0.32327(16) 0.0297(4) Uani 1 1 d . . . . .
H13 H 0.292547 -0.227795 0.366117 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5713(2) 0.3100(2) 0.31037(15) 0.0274(4) Uani 1 1 d . . . . .
C15 C 0.2169(2) 0.4480(2) 0.51657(16) 0.0301(4) Uani 1 1 d . . . . .
H15 H 0.273702 0.528992 0.508164 0.036 Uiso 1 1 calc R . . . .
C3 C 0.0446(2) 0.7582(2) 0.06444(15) 0.0299(4) Uani 1 1 d . . . . .
H3 H -0.058490 0.795801 0.055042 0.036 Uiso 1 1 calc R . . . .
C21 C 0.5873(2) 0.2075(2) 0.39562(15) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.496435 0.192445 0.454849 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6360(2) -0.1260(2) 0.24309(17) 0.0343(5) Uani 1 1 d . . . . .
H11 H 0.748327 -0.155143 0.230040 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1562(2) 0.8516(2) 0.05742(15) 0.0310(4) Uani 1 1 d . . . . .
H4 H 0.128687 0.953075 0.045535 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5779(2) 0.0059(2) 0.19994(16) 0.0312(4) Uani 1 1 d . . . . .
H10 H 0.650045 0.068008 0.155385 0.037 Uiso 1 1 calc R . . . .
C18 C 0.0462(2) 0.2154(2) 0.54254(16) 0.0306(4) Uani 1 1 d . . . . .
H18 H -0.013475 0.136264 0.551082 0.037 Uiso 1 1 calc R . . . .
C17 C 0.0272(2) 0.2982(2) 0.62970(16) 0.0343(5) Uani 1 1 d . . . . .
H17 H -0.043960 0.275116 0.698430 0.041 Uiso 1 1 calc R . . . .
C25 C 0.7076(2) 0.3336(2) 0.22646(17) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.699824 0.406505 0.169641 0.043 Uiso 1 1 calc R . . . .
C16 C 0.1122(2) 0.4146(2) 0.61628(16) 0.0349(5) Uani 1 1 d . . . . .
H16 H 0.098782 0.472071 0.675894 0.042 Uiso 1 1 calc R . . . .
C22 C 0.7353(2) 0.1271(3) 0.39462(17) 0.0398(5) Uani 1 1 d . . . . .
H22 H 0.744877 0.057694 0.453271 0.048 Uiso 1 1 calc R . . . .
C23 C 0.8681(2) 0.1473(3) 0.30918(18) 0.0423(5) Uani 1 1 d . . . . .
H23 H 0.968324 0.090119 0.307806 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8548(2) 0.2514(3) 0.22515(18) 0.0418(5) Uani 1 1 d . . . . .
H24 H 0.946469 0.266684 0.166600 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 C7 1.8309(18) . ?
P1 C14 1.8211(19) . ?
P1 C20 1.8309(19) . ?
N1 N2 1.350(2) . ?
N1 C1 1.440(2) . ?
N1 C7 1.378(2) . ?
N3 N2 1.314(2) . ?
N3 C8 1.364(2) . ?
N4 C9 1.345(2) . ?
N4 C13 1.341(2) . ?
C1 C2 1.380(2) . ?
C1 C6 1.385(2) . ?
C8 C9 1.485(2) . ?
C8 C7 1.384(2) . ?
C9 C10 1.382(2) . ?
C14 C19 1.394(2) . ?
C14 C15 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C12 C11 1.377(3) . ?
C13 H13 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(3) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(3) . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 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
C14 P1 C7 103.92(8) . . ?
C14 P1 C20 103.32(8) . . ?
C20 P1 C7 99.40(8) . . ?
N2 N1 C1 118.16(13) . . ?
N2 N1 C7 111.42(14) . . ?
C7 N1 C1 130.42(15) . . ?
N2 N3 C8 109.01(15) . . ?
N3 N2 N1 107.27(13) . . ?
C13 N4 C9 116.60(15) . . ?
C2 C1 N1 118.59(15) . . ?
C2 C1 C6 121.66(16) . . ?
C6 C1 N1 119.71(15) . . ?
N3 C8 C9 119.04(16) . . ?
N3 C8 C7 109.45(15) . . ?
C7 C8 C9 131.46(16) . . ?
N4 C9 C8 116.66(15) . . ?
N4 C9 C10 122.67(16) . . ?
C10 C9 C8 120.59(16) . . ?
N1 C7 P1 121.05(13) . . ?
N1 C7 C8 102.85(15) . . ?
C8 C7 P1 136.10(14) . . ?
C19 C14 P1 125.88(15) . . ?
C19 C14 C15 118.11(17) . . ?
C15 C14 P1 116.00(14) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.88(17) . . ?
C3 C2 H2 120.6 . . ?
C1 C6 H6 120.8 . . ?
C1 C6 C5 118.50(16) . . ?
C5 C6 H6 120.8 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.69(17) . . ?
C4 C5 H5 119.7 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.78(18) . . ?
C18 C19 H19 119.6 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.22(17) . . ?
N4 C13 C12 124.27(17) . . ?
N4 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C21 C20 P1 124.23(14) . . ?
C25 C20 P1 117.14(15) . . ?
C25 C20 C21 118.61(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.79(19) . . ?
C16 C15 H15 119.6 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.49(17) . . ?
C4 C3 H3 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.49(18) . . ?
C22 C21 H21 119.8 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.76(17) . . ?
C10 C11 H11 120.6 . . ?
C5 C4 C3 119.71(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.47(17) . . ?
C11 C10 H10 120.3 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.27(19) . . ?
C17 C18 H18 119.9 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.60(18) . . ?
C16 C17 H17 120.2 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.57(19) . . ?
C24 C25 H25 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.43(19) . . ?
C17 C16 H16 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.12(19) . . ?
C23 C24 H24 119.9 . . ?

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 C14 C19 C18 -179.65(14) . . . . ?
P1 C14 C15 C16 -179.65(14) . . . . ?
P1 C20 C21 C22 178.99(15) . . . . ?
P1 C20 C25 C24 -178.01(16) . . . . ?
N1 C1 C2 C3 -179.38(15) . . . . ?
N1 C1 C6 C5 -179.56(16) . . . . ?
N3 C8 C9 N4 -76.5(2) . . . . ?
N3 C8 C9 C10 100.3(2) . . . . ?
N3 C8 C7 P1 178.45(14) . . . . ?
N3 C8 C7 N1 -0.55(18) . . . . ?
N2 N1 C1 C2 51.5(2) . . . . ?
N2 N1 C1 C6 -126.19(17) . . . . ?
N2 N1 C7 P1 -178.85(11) . . . . ?
N2 N1 C7 C8 0.34(18) . . . . ?
N2 N3 C8 C9 -177.24(14) . . . . ?
N2 N3 C8 C7 0.59(19) . . . . ?
N4 C9 C10 C11 -0.4(3) . . . . ?
C1 N1 N2 N3 179.33(13) . . . . ?
C1 N1 C7 P1 1.9(2) . . . . ?
C1 N1 C7 C8 -178.88(15) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C5 C4 -1.5(3) . . . . ?
C8 N3 N2 N1 -0.36(18) . . . . ?
C8 C9 C10 C11 -177.02(18) . . . . ?
C9 N4 C13 C12 1.2(3) . . . . ?
C9 C8 C7 P1 -4.1(3) . . . . ?
C9 C8 C7 N1 176.91(17) . . . . ?
C7 P1 C14 C19 15.92(17) . . . . ?
C7 P1 C14 C15 -163.02(13) . . . . ?
C7 P1 C20 C21 -105.10(18) . . . . ?
C7 P1 C20 C25 76.13(16) . . . . ?
C7 N1 N2 N3 0.00(18) . . . . ?
C7 N1 C1 C2 -129.30(19) . . . . ?
C7 N1 C1 C6 53.0(2) . . . . ?
C7 C8 C9 N4 106.2(2) . . . . ?
C7 C8 C9 C10 -76.9(3) . . . . ?
C14 P1 C7 N1 112.82(14) . . . . ?
C14 P1 C7 C8 -66.04(19) . . . . ?
C14 P1 C20 C21 1.75(19) . . . . ?
C14 P1 C20 C25 -177.02(15) . . . . ?
C14 C19 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C19 C14 C15 C16 1.3(3) . . . . ?
C19 C18 C17 C16 1.1(3) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C13 N4 C9 C8 175.90(16) . . . . ?
C13 N4 C9 C10 -0.9(3) . . . . ?
C13 C12 C11 C10 -1.0(3) . . . . ?
C20 P1 C7 N1 -140.82(14) . . . . ?
C20 P1 C7 C8 40.3(2) . . . . ?
C20 P1 C14 C19 -87.48(17) . . . . ?
C20 P1 C14 C15 93.59(15) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C25 C24 C23 -1.6(3) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
C21 C20 C25 C24 3.1(3) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C11 C12 C13 N4 -0.2(3) . . . . ?
C18 C17 C16 C15 -0.5(3) . . . . ?
C25 C20 C21 C22 -2.3(3) . . . . ?
C22 C23 C24 C25 -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
;
####################################################################### 
# 
# 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 2111992'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_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         'C37 H28 N4 P2'
_chemical_formula_sum            'C37 H28 N4 P2'
_chemical_formula_weight         590.57
_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/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                   14.8422(3)
_cell_length_b                   12.0763(2)
_cell_length_c                   18.5323(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.472(3)
_cell_angle_gamma                90
_cell_volume                     3046.86(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19269
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0690
_cell_measurement_theta_min      2.0850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88774
_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    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38937
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.877
_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 -36.00  360
  2  ω    -59.00 -23.50   0.50    8.00    --  -20.00  72.00-108.00   71
  3  ω    -40.00 -10.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  5  ω    -49.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  136
  6  ω    -61.00 -45.00   0.50    8.00    --  -20.00 -72.00 -36.00   32
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_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                7200
_reflns_number_total             8601
_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         0.569
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.023
_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)+(0.0519P)²+1.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1159
_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:
 C13(H13), C31(H31), C15(H15), C23(H23), C12(H12), C33(H33), C25(H25), C3(H3),
 C24(H24), C30(H30), C22(H22), C6(H6), C21(H21), C27(H27), C28(H28), C17(H17),
 C16(H16), C5(H5), C10(H10), C29(H29), C34(H34), C4(H4), C11(H11), C35(H35),
 C19(H19), C18(H18), C37(H37), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63853(2) 0.25913(3) 0.38312(2) 0.01973(9) Uani 1 1 d . . . . .
P2 P 0.76968(3) 0.54662(3) 0.45889(2) 0.02327(9) Uani 1 1 d . . . . .
N4 N 0.57590(8) 0.75597(9) 0.41479(7) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.65907(8) 0.47420(9) 0.31024(7) 0.0208(2) Uani 1 1 d . . . . .
N3 N 0.51590(9) 0.54704(10) 0.26255(7) 0.0239(2) Uani 1 1 d . . . . .
N2 N 0.57112(9) 0.47296(10) 0.24803(7) 0.0249(2) Uani 1 1 d . . . . .
C13 C 0.52995(11) 0.83055(12) 0.44167(9) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.569121 0.881597 0.480492 0.031 Uiso 1 1 calc R . . . .
C31 C 0.76383(11) 0.68468(12) 0.58007(8) 0.0254(3) Uani 1 1 d . . . . .
H31 H 0.816659 0.724581 0.575810 0.030 Uiso 1 1 calc R . . . .
C15 C 0.53421(11) 0.16304(12) 0.23186(9) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.580161 0.197009 0.214921 0.032 Uiso 1 1 calc R . . . .
C23 C 0.81718(11) 0.01988(14) 0.58509(9) 0.0303(3) Uani 1 1 d . . . . .
H23 H 0.853580 -0.027478 0.627694 0.036 Uiso 1 1 calc R . . . .
C9 C 0.51941(10) 0.68279(11) 0.36137(8) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.42852(11) 0.83782(13) 0.41625(9) 0.0285(3) Uani 1 1 d . . . . .
H12 H 0.399306 0.892227 0.437101 0.034 Uiso 1 1 calc R . . . .
C33 C 0.80184(11) 0.75609(12) 0.40242(9) 0.0269(3) Uani 1 1 d . . . . .
H33 H 0.732792 0.761576 0.373896 0.032 Uiso 1 1 calc R . . . .
C25 C 0.70265(10) 0.04429(12) 0.45052(9) 0.0251(3) Uani 1 1 d . . . . .
H25 H 0.661801 0.013034 0.401264 0.030 Uiso 1 1 calc R . . . .
C8 C 0.56811(9) 0.59660(11) 0.33351(8) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.73348(10) 0.39585(11) 0.31308(8) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.79816(11) 0.21223(12) 0.33691(9) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.795990 0.137853 0.352831 0.031 Uiso 1 1 calc R . . . .
C24 C 0.75609(11) -0.02482(13) 0.51321(9) 0.0289(3) Uani 1 1 d . . . . .
H24 H 0.750697 -0.102907 0.506707 0.035 Uiso 1 1 calc R . . . .
C30 C 0.72968(13) 0.71381(14) 0.63734(9) 0.0336(3) Uani 1 1 d . . . . .
H30 H 0.759211 0.773631 0.672009 0.040 Uiso 1 1 calc R . . . .
C7 C 0.66142(10) 0.54951(10) 0.36608(8) 0.0196(3) Uani 1 1 d . . . . .
C20 C 0.70871(9) 0.15905(11) 0.45961(8) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.82494(10) 0.13389(14) 0.59455(9) 0.0294(3) Uani 1 1 d . . . . .
H22 H 0.867696 0.164673 0.643389 0.035 Uiso 1 1 calc R . . . .
C6 C 0.80701(12) 0.42956(13) 0.28996(10) 0.0305(3) Uani 1 1 d . . . . .
H6 H 0.809744 0.504031 0.274438 0.037 Uiso 1 1 calc R . . . .
C21 C 0.77015(10) 0.20331(12) 0.53259(9) 0.0251(3) Uani 1 1 d . . . . .
H21 H 0.774457 0.281303 0.539844 0.030 Uiso 1 1 calc R . . . .
C27 C 0.64458(11) 0.53772(12) 0.53735(9) 0.0275(3) Uani 1 1 d . . . . .
H27 H 0.616236 0.476186 0.504091 0.033 Uiso 1 1 calc R . . . .
C32 C 0.84149(10) 0.66276(13) 0.44785(8) 0.0256(3) Uani 1 1 d . . . . .
C28 C 0.61031(12) 0.56809(15) 0.59384(10) 0.0345(4) Uani 1 1 d . . . . .
H28 H 0.557407 0.528525 0.598242 0.041 Uiso 1 1 calc R . . . .
C26 C 0.72075(10) 0.59711(11) 0.52892(8) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.54567(10) 0.17247(11) 0.30996(8) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.72763(10) 0.28782(11) 0.33854(8) 0.0218(3) Uani 1 1 d . . . . .
C17 C 0.38703(12) 0.05425(13) 0.20224(11) 0.0377(4) Uani 1 1 d . . . . .
H17 H 0.333142 0.014329 0.165456 0.045 Uiso 1 1 calc R . . . .
C16 C 0.45476(12) 0.10336(14) 0.17839(10) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.447331 0.096559 0.125242 0.043 Uiso 1 1 calc R . . . .
C5 C 0.87691(12) 0.35300(14) 0.28972(10) 0.0342(3) Uani 1 1 d . . . . .
H5 H 0.928038 0.374918 0.274205 0.041 Uiso 1 1 calc R . . . .
C10 C 0.41671(10) 0.68460(13) 0.33180(9) 0.0289(3) Uani 1 1 d . . . . .
H10 H 0.378962 0.632433 0.293231 0.035 Uiso 1 1 calc R . . . .
C29 C 0.65270(13) 0.65585(16) 0.64400(10) 0.0376(4) Uani 1 1 d . . . . .
H29 H 0.629127 0.676290 0.682851 0.045 Uiso 1 1 calc R . . . .
C34 C 0.86247(13) 0.84147(15) 0.39843(11) 0.0358(4) Uani 1 1 d . . . . .
H34 H 0.834905 0.905241 0.367482 0.043 Uiso 1 1 calc R . . . .
C4 C 0.87159(12) 0.24432(13) 0.31228(10) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.918323 0.191514 0.310918 0.037 Uiso 1 1 calc R . . . .
C11 C 0.37115(11) 0.76343(14) 0.35959(10) 0.0332(3) Uani 1 1 d . . . . .
H11 H 0.301533 0.766658 0.340181 0.040 Uiso 1 1 calc R . . . .
C35 C 0.96366(14) 0.8333(2) 0.43988(11) 0.0497(5) Uani 1 1 d . . . . .
H35 H 1.005170 0.891955 0.437708 0.060 Uiso 1 1 calc R . . . .
C19 C 0.47605(11) 0.12228(13) 0.33314(10) 0.0310(3) Uani 1 1 d . . . . .
H19 H 0.482661 0.128833 0.386098 0.037 Uiso 1 1 calc R . . . .
C18 C 0.39773(12) 0.06322(14) 0.27957(11) 0.0369(4) Uani 1 1 d . . . . .
H18 H 0.351482 0.028986 0.296061 0.044 Uiso 1 1 calc R . . . .
C37 C 0.94348(12) 0.6544(2) 0.48852(10) 0.0446(5) Uani 1 1 d . . . . .
H37 H 0.971321 0.590353 0.518999 0.054 Uiso 1 1 calc R . . . .
C36 C 1.00397(13) 0.7398(2) 0.48433(11) 0.0596(7) Uani 1 1 d . . . . .
H36 H 1.073138 0.733968 0.512013 0.071 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 C20 1.8382(14) . ?
P1 C14 1.8288(14) . ?
P1 C2 1.8497(14) . ?
P2 C7 1.8275(14) . ?
P2 C32 1.8218(16) . ?
P2 C26 1.8261(15) . ?
N4 C13 1.3398(18) . ?
N4 C9 1.3427(17) . ?
N1 N2 1.3544(16) . ?
N1 C1 1.4392(17) . ?
N1 C7 1.3677(17) . ?
N3 N2 1.3114(17) . ?
N3 C8 1.3697(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(2) . ?
C31 C26 1.3938(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(2) . ?
C15 C16 1.400(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C23 C22 1.387(2) . ?
C9 C8 1.4730(19) . ?
C9 C10 1.3996(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(2) . ?
C33 C34 1.390(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(2) . ?
C25 C20 1.3946(19) . ?
C8 C7 1.3928(18) . ?
C1 C6 1.383(2) . ?
C1 C2 1.4017(19) . ?
C3 H3 0.9500 . ?
C3 C2 1.3983(19) . ?
C3 C4 1.394(2) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(2) . ?
C20 C21 1.4015(19) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(2) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C27 C26 1.399(2) . ?
C32 C37 1.400(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C14 C19 1.405(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C17 C18 1.382(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(2) . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.389(3) . ?
C36 H36 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
C20 P1 C2 100.45(6) . . ?
C14 P1 C20 102.93(6) . . ?
C14 P1 C2 103.76(6) . . ?
C32 P2 C7 102.36(6) . . ?
C32 P2 C26 103.82(6) . . ?
C26 P2 C7 102.30(6) . . ?
C13 N4 C9 117.11(12) . . ?
N2 N1 C1 119.30(11) . . ?
N2 N1 C7 112.13(11) . . ?
C7 N1 C1 128.43(12) . . ?
N2 N3 C8 109.53(11) . . ?
N3 N2 N1 106.68(11) . . ?
N4 C13 H13 118.0 . . ?
N4 C13 C12 124.03(14) . . ?
C12 C13 H13 118.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C26 120.18(14) . . ?
C26 C31 H31 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.82(15) . . ?
C16 C15 H15 120.1 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.81(14) . . ?
N4 C9 C8 118.29(12) . . ?
N4 C9 C10 122.78(13) . . ?
C10 C9 C8 118.92(12) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.12(14) . . ?
C11 C12 H12 120.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.47(15) . . ?
C34 C33 H33 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.44(14) . . ?
C20 C25 H25 119.8 . . ?
N3 C8 C9 118.45(12) . . ?
N3 C8 C7 108.80(12) . . ?
C7 C8 C9 132.74(12) . . ?
C6 C1 N1 118.94(12) . . ?
C6 C1 C2 122.72(13) . . ?
C2 C1 N1 118.34(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.02(14) . . ?
C23 C24 C25 120.31(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.25(15) . . ?
C29 C30 H30 119.9 . . ?
N1 C7 P2 116.57(10) . . ?
N1 C7 C8 102.85(11) . . ?
C8 C7 P2 139.95(11) . . ?
C25 C20 P1 124.80(11) . . ?
C25 C20 C21 118.78(13) . . ?
C21 C20 P1 116.39(10) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.11(14) . . ?
C21 C22 H22 119.9 . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.14(14) . . ?
C5 C6 H6 120.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.54(14) . . ?
C22 C21 H21 119.7 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.37(14) . . ?
C26 C27 H27 119.8 . . ?
C33 C32 P2 124.54(10) . . ?
C33 C32 C37 119.39(15) . . ?
C37 C32 P2 116.07(13) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.35(15) . . ?
C29 C28 H28 119.8 . . ?
C31 C26 P2 122.15(11) . . ?
C31 C26 C27 119.03(14) . . ?
C27 C26 P2 118.42(11) . . ?
C15 C14 P1 124.14(11) . . ?
C15 C14 C19 118.82(13) . . ?
C19 C14 P1 116.69(11) . . ?
C1 C2 P1 118.42(10) . . ?
C3 C2 P1 124.19(11) . . ?
C3 C2 C1 116.94(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.01(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.61(15) . . ?
C17 C16 H16 119.7 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.68(14) . . ?
C4 C5 H5 120.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.91(14) . . ?
C11 C10 H10 120.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.79(15) . . ?
C28 C29 H29 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.83(18) . . ?
C35 C34 H34 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.46(14) . . ?
C5 C4 H4 119.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.02(14) . . ?
C10 C11 H11 120.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.09(17) . . ?
C36 C35 H35 120.0 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.77(15) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 C19 119.97(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.05(19) . . ?
C36 C37 H37 120.0 . . ?
C35 C36 C37 120.16(17) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?

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 C20 C21 C22 178.92(11) . . . . ?
P1 C14 C19 C18 174.21(13) . . . . ?
P2 C32 C37 C36 -179.17(16) . . . . ?
N4 C13 C12 C11 0.0(2) . . . . ?
N4 C9 C8 N3 -158.03(12) . . . . ?
N4 C9 C8 C7 23.4(2) . . . . ?
N4 C9 C10 C11 -1.3(2) . . . . ?
N1 C1 C6 C5 -177.54(14) . . . . ?
N1 C1 C2 P1 -10.55(18) . . . . ?
N1 C1 C2 C3 176.90(12) . . . . ?
N3 C8 C7 P2 -168.83(12) . . . . ?
N3 C8 C7 N1 0.97(14) . . . . ?
N2 N1 C1 C6 98.65(16) . . . . ?
N2 N1 C1 C2 -80.71(16) . . . . ?
N2 N1 C7 P2 171.97(9) . . . . ?
N2 N1 C7 C8 -0.70(14) . . . . ?
N2 N3 C8 C9 -179.85(11) . . . . ?
N2 N3 C8 C7 -0.94(15) . . . . ?
C13 N4 C9 C8 -177.21(12) . . . . ?
C13 N4 C9 C10 2.2(2) . . . . ?
C13 C12 C11 C10 1.0(2) . . . . ?
C31 C30 C29 C28 0.5(3) . . . . ?
C15 C14 C19 C18 0.7(2) . . . . ?
C23 C22 C21 C20 -1.6(2) . . . . ?
C9 N4 C13 C12 -1.6(2) . . . . ?
C9 C8 C7 P2 9.9(3) . . . . ?
C9 C8 C7 N1 179.66(13) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C33 C32 C37 C36 1.1(3) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C25 C20 C21 C22 0.7(2) . . . . ?
C8 N3 N2 N1 0.48(14) . . . . ?
C8 C9 C10 C11 178.17(14) . . . . ?
C1 N1 N2 N3 176.21(11) . . . . ?
C1 N1 C7 P2 -3.62(18) . . . . ?
C1 N1 C7 C8 -176.30(12) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C24 C23 C22 C21 1.2(2) . . . . ?
C24 C25 C20 P1 -177.44(11) . . . . ?
C24 C25 C20 C21 0.6(2) . . . . ?
C30 C31 C26 P2 -174.07(11) . . . . ?
C30 C31 C26 C27 -1.5(2) . . . . ?
C7 P2 C32 C33 28.30(14) . . . . ?
C7 P2 C32 C37 -151.44(13) . . . . ?
C7 P2 C26 C31 -127.66(11) . . . . ?
C7 P2 C26 C27 59.72(12) . . . . ?
C7 N1 N2 N3 0.17(15) . . . . ?
C7 N1 C1 C6 -86.03(18) . . . . ?
C7 N1 C1 C2 94.61(17) . . . . ?
C20 P1 C14 C15 -121.31(12) . . . . ?
C20 P1 C14 C19 65.57(12) . . . . ?
C20 P1 C2 C1 -143.27(11) . . . . ?
C20 P1 C2 C3 28.70(13) . . . . ?
C20 C25 C24 C23 -1.0(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C6 C1 C2 P1 170.12(12) . . . . ?
C6 C1 C2 C3 -2.4(2) . . . . ?
C6 C5 C4 C3 -1.5(3) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C32 P2 C7 N1 101.28(11) . . . . ?
C32 P2 C7 C8 -89.85(16) . . . . ?
C32 P2 C26 C31 -21.44(13) . . . . ?
C32 P2 C26 C27 165.94(11) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C32 C37 C36 C35 -0.1(3) . . . . ?
C28 C27 C26 P2 175.13(11) . . . . ?
C28 C27 C26 C31 2.3(2) . . . . ?
C26 P2 C7 N1 -151.38(10) . . . . ?
C26 P2 C7 C8 17.49(17) . . . . ?
C26 P2 C32 C33 -77.87(14) . . . . ?
C26 P2 C32 C37 102.39(13) . . . . ?
C26 C31 C30 C29 0.1(2) . . . . ?
C26 C27 C28 C29 -1.7(2) . . . . ?
C14 P1 C20 C25 13.20(14) . . . . ?
C14 P1 C20 C21 -164.89(11) . . . . ?
C14 P1 C2 C1 110.51(12) . . . . ?
C14 P1 C2 C3 -77.52(13) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C14 C19 C18 C17 -0.7(3) . . . . ?
C2 P1 C20 C25 -93.69(13) . . . . ?
C2 P1 C20 C21 88.23(11) . . . . ?
C2 P1 C14 C15 -16.97(13) . . . . ?
C2 P1 C14 C19 169.91(11) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C16 C15 C14 P1 -173.59(11) . . . . ?
C16 C15 C14 C19 -0.6(2) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C10 C9 C8 N3 22.50(18) . . . . ?
C10 C9 C8 C7 -156.10(15) . . . . ?
C34 C33 C32 P2 179.07(12) . . . . ?
C34 C33 C32 C37 -1.2(2) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C4 C3 C2 P1 -170.99(12) . . . . ?
C4 C3 C2 C1 1.1(2) . . . . ?
C18 C17 C16 C15 -0.4(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-10
_database_code_depnum_ccdc_archive 'CCDC 2111997'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_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         'C25 H19 Cl2 N4 P Pt, C H2 Cl2'
_chemical_formula_sum            'C26 H21 Cl4 N4 P Pt'
_chemical_formula_weight         757.33
_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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8732(3)
_cell_length_b                   8.7056(2)
_cell_length_c                   28.1056(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.164(2)
_cell_angle_gamma                90
_cell_volume                     2653.39(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12589
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2580
_cell_measurement_theta_min      2.4410
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    5.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61690
_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    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21258
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.063
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  266
  2  ω    -87.00   8.00   0.50    8.00    --  -20.00 -72.00-108.00  190
  3  ω   -102.00 -32.00   0.50    8.00    --  -20.00 -72.00  36.00  140
  4  ω    -65.50 -34.00   0.50    8.00    --  -20.00 -72.00-180.00   63
;
_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_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                7021
_reflns_number_total             7678
_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         0.825
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+2.5526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C19(H19), C15(H15), C12(H12), C21(H21), C11(H11), C6(H6),
 C10(H10), C13(H13), C24(H24), C25(H25), C5(H5), C16(H16), C3(H3), C18(H18),
 C4(H4), C17(H17), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.63903(2) 0.20380(2) 0.61715(2) 0.01293(3) Uani 1 1 d . . . . .
Cl1 Cl 0.80641(6) 0.07426(7) 0.65014(2) 0.02074(12) Uani 1 1 d . . . . .
Cl2 Cl 0.55011(6) -0.03582(7) 0.59413(2) 0.02298(12) Uani 1 1 d . . . . .
P1 P 0.71419(5) 0.41654(7) 0.65075(2) 0.01308(11) Uani 1 1 d . . . . .
Cl3 Cl 0.22864(7) -0.10905(10) 0.50181(3) 0.04016(17) Uani 1 1 d . . . . .
Cl4 Cl 0.11150(10) 0.09681(12) 0.56620(4) 0.0618(3) Uani 1 1 d . . . . .
N2 N 0.4415(2) 0.6988(2) 0.68342(8) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.55554(19) 0.6396(2) 0.69242(7) 0.0187(4) Uani 1 1 d . . . . .
N3 N 0.3928(2) 0.6356(3) 0.64436(8) 0.0231(4) Uani 1 1 d . . . . .
C22 C 0.8261(2) 0.2979(3) 0.78769(9) 0.0215(5) Uani 1 1 d . . . . .
H22 H 0.803737 0.225472 0.810814 0.026 Uiso 1 1 calc R . . . .
C23 C 0.9200(2) 0.4010(3) 0.79889(9) 0.0246(5) Uani 1 1 d . . . . .
H23 H 0.962820 0.398522 0.829574 0.029 Uiso 1 1 calc R . . . .
C14 C 0.8145(2) 0.5226(3) 0.61390(8) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.6226(2) 0.6876(3) 0.73613(8) 0.0187(5) Uani 1 1 d . . . . .
C19 C 0.9065(2) 0.4378(3) 0.59376(9) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.913361 0.330416 0.599408 0.026 Uiso 1 1 calc R . . . .
C15 C 0.8047(2) 0.6802(3) 0.60621(8) 0.0190(5) Uani 1 1 d . . . . .
H15 H 0.742911 0.737887 0.620413 0.023 Uiso 1 1 calc R . . . .
C12 C 0.3891(3) 0.3067(3) 0.49831(9) 0.0252(5) Uani 1 1 d . . . . .
H12 H 0.373032 0.256294 0.468531 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4749(2) 0.5326(3) 0.62843(8) 0.0171(4) Uani 1 1 d . . . . .
C21 C 0.7636(2) 0.2997(3) 0.74243(8) 0.0188(5) Uani 1 1 d . . . . .
H21 H 0.698346 0.229412 0.734770 0.023 Uiso 1 1 calc R . . . .
C11 C 0.3258(2) 0.4387(3) 0.50870(9) 0.0262(6) Uani 1 1 d . . . . .
H11 H 0.263769 0.479117 0.486656 0.031 Uiso 1 1 calc R . . . .
N4 N 0.50306(18) 0.3158(2) 0.57504(7) 0.0154(4) Uani 1 1 d . . . . .
C6 C 0.6956(3) 0.8173(3) 0.73546(10) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.705489 0.870824 0.706534 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3548(2) 0.5103(3) 0.55179(9) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.313668 0.602420 0.559347 0.028 Uiso 1 1 calc R . . . .
C20 C 0.7981(2) 0.4058(3) 0.70861(8) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.4758(2) 0.2495(3) 0.53185(9) 0.0203(5) Uani 1 1 d . . . . .
H13 H 0.518864 0.158666 0.524358 0.024 Uiso 1 1 calc R . . . .
C24 C 0.9523(3) 0.5083(3) 0.76553(9) 0.0283(6) Uani 1 1 d . . . . .
H24 H 1.015712 0.580803 0.773620 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2268(3) -0.0391(4) 0.56076(12) 0.0411(7) Uani 1 1 d . . . . .
H26A H 0.213790 -0.125916 0.582569 0.049 Uiso 1 1 calc R . . . .
H26B H 0.307767 0.007651 0.570447 0.049 Uiso 1 1 calc R . . . .
C25 C 0.8921(2) 0.5097(3) 0.72047(9) 0.0241(5) Uani 1 1 d . . . . .
H25 H 0.915261 0.582241 0.697498 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7541(3) 0.8670(4) 0.77807(12) 0.0402(7) Uani 1 1 d . . . . .
H5 H 0.805153 0.955590 0.778438 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8862(3) 0.7524(3) 0.57757(9) 0.0251(5) Uani 1 1 d . . . . .
H16 H 0.880021 0.859922 0.572095 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6639(3) 0.6621(4) 0.81981(10) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.652680 0.609673 0.848823 0.042 Uiso 1 1 calc R . . . .
C18 C 0.9878(3) 0.5113(3) 0.56542(10) 0.0281(6) Uani 1 1 d . . . . .
H18 H 1.051106 0.454476 0.551846 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5817(2) 0.5343(3) 0.65849(8) 0.0155(4) Uani 1 1 d . . . . .
C4 C 0.7388(3) 0.7892(4) 0.82011(11) 0.0367(7) Uani 1 1 d . . . . .
H4 H 0.780070 0.823496 0.849136 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4439(2) 0.4485(3) 0.58426(8) 0.0161(4) Uani 1 1 d . . . . .
C17 C 0.9765(3) 0.6677(3) 0.55696(10) 0.0294(6) Uani 1 1 d . . . . .
H17 H 1.031011 0.717269 0.536927 0.035 Uiso 1 1 calc R . . . .
C2 C 0.6047(3) 0.6097(3) 0.77781(9) 0.0265(6) Uani 1 1 d . . . . .
H2 H 0.552848 0.521851 0.777607 0.032 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
Pt1 Cl1 2.2801(6) . ?
Pt1 Cl2 2.3694(6) . ?
Pt1 P1 2.2085(6) . ?
Pt1 N4 2.0696(19) . ?
P1 C14 1.811(2) . ?
P1 C20 1.808(2) . ?
P1 C7 1.794(2) . ?
Cl3 C26 1.767(3) . ?
Cl4 C26 1.738(3) . ?
N2 N1 1.350(3) . ?
N2 N3 1.306(3) . ?
N1 C1 1.444(3) . ?
N1 C7 1.368(3) . ?
N3 C8 1.363(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C22 C21 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C14 C19 1.396(3) . ?
C14 C15 1.391(3) . ?
C1 C6 1.381(4) . ?
C1 C2 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(4) . ?
C12 C13 1.378(3) . ?
C8 C7 1.386(3) . ?
C8 C9 1.460(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(4) . ?
N4 C13 1.357(3) . ?
N4 C9 1.357(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(3) . ?
C20 C25 1.388(3) . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 H25 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C3 C2 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(4) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C2 H2 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
Cl1 Pt1 Cl2 88.47(2) . . ?
P1 Pt1 Cl1 88.92(2) . . ?
P1 Pt1 Cl2 170.41(2) . . ?
N4 Pt1 Cl1 168.97(6) . . ?
N4 Pt1 Cl2 89.91(6) . . ?
N4 Pt1 P1 94.37(6) . . ?
C14 P1 Pt1 113.75(8) . . ?
C20 P1 Pt1 119.20(8) . . ?
C20 P1 C14 104.79(11) . . ?
C7 P1 Pt1 104.81(8) . . ?
C7 P1 C14 107.46(11) . . ?
C7 P1 C20 106.11(10) . . ?
N3 N2 N1 107.90(19) . . ?
N2 N1 C1 116.69(19) . . ?
N2 N1 C7 111.1(2) . . ?
C7 N1 C1 132.0(2) . . ?
N2 N3 C8 108.6(2) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C14 P1 116.15(18) . . ?
C15 C14 P1 123.31(18) . . ?
C15 C14 C19 120.5(2) . . ?
C6 C1 N1 118.7(2) . . ?
C2 C1 N1 119.1(2) . . ?
C2 C1 C6 122.0(2) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.5(2) . . ?
C18 C19 H19 120.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
N3 C8 C7 109.4(2) . . ?
N3 C8 C9 119.5(2) . . ?
C7 C8 C9 130.9(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 120.8 . . ?
C13 N4 Pt1 114.29(16) . . ?
C9 N4 Pt1 128.40(16) . . ?
C9 N4 C13 117.2(2) . . ?
C1 C6 H6 120.9 . . ?
C1 C6 C5 118.2(3) . . ?
C5 C6 H6 120.9 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C21 C20 P1 120.26(18) . . ?
C25 C20 P1 119.79(18) . . ?
C25 C20 C21 119.8(2) . . ?
C12 C13 H13 118.2 . . ?
N4 C13 C12 123.5(2) . . ?
N4 C13 H13 118.2 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
Cl3 C26 H26A 109.2 . . ?
Cl3 C26 H26B 109.2 . . ?
Cl4 C26 Cl3 112.00(18) . . ?
Cl4 C26 H26A 109.2 . . ?
Cl4 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
N1 C7 P1 132.62(18) . . ?
N1 C7 C8 103.0(2) . . ?
C8 C7 P1 124.39(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
N4 C9 C8 120.4(2) . . ?
N4 C9 C10 121.5(2) . . ?
C10 C9 C8 118.1(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C14 C19 -48.8(2) . . . . ?
Pt1 P1 C14 C15 132.56(19) . . . . ?
Pt1 P1 C20 C21 -34.9(2) . . . . ?
Pt1 P1 C20 C25 149.15(17) . . . . ?
Pt1 P1 C7 N1 147.2(2) . . . . ?
Pt1 P1 C7 C8 -31.3(2) . . . . ?
Pt1 N4 C13 C12 -179.3(2) . . . . ?
Pt1 N4 C9 C8 0.9(3) . . . . ?
Pt1 N4 C9 C10 179.28(18) . . . . ?
P1 C14 C19 C18 -179.4(2) . . . . ?
P1 C14 C15 C16 179.65(19) . . . . ?
P1 C20 C25 C24 176.3(2) . . . . ?
N2 N1 C1 C6 -89.3(3) . . . . ?
N2 N1 C1 C2 85.9(3) . . . . ?
N2 N1 C7 P1 -179.27(19) . . . . ?
N2 N1 C7 C8 -0.6(3) . . . . ?
N2 N3 C8 C7 -1.5(3) . . . . ?
N2 N3 C8 C9 -178.4(2) . . . . ?
N1 N2 N3 C8 1.1(3) . . . . ?
N1 C1 C6 C5 176.5(3) . . . . ?
N1 C1 C2 C3 -176.3(2) . . . . ?
N3 N2 N1 C1 -176.1(2) . . . . ?
N3 N2 N1 C7 -0.3(3) . . . . ?
N3 C8 C7 P1 -179.91(17) . . . . ?
N3 C8 C7 N1 1.3(3) . . . . ?
N3 C8 C9 N4 -159.8(2) . . . . ?
N3 C8 C9 C10 21.8(3) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C22 C21 C20 P1 -177.12(18) . . . . ?
C22 C21 C20 C25 -1.1(4) . . . . ?
C23 C22 C21 C20 0.6(4) . . . . ?
C23 C24 C25 C20 1.0(4) . . . . ?
C14 P1 C20 C21 -163.52(19) . . . . ?
C14 P1 C20 C25 20.5(2) . . . . ?
C14 P1 C7 N1 -91.5(2) . . . . ?
C14 P1 C7 C8 90.0(2) . . . . ?
C14 C19 C18 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C1 N1 C7 P1 -4.3(4) . . . . ?
C1 N1 C7 C8 174.4(2) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C19 C14 C15 C16 1.1(4) . . . . ?
C19 C18 C17 C16 1.5(4) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
C11 C12 C13 N4 0.0(4) . . . . ?
C11 C10 C9 C8 177.3(2) . . . . ?
C11 C10 C9 N4 -1.1(4) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C20 P1 C14 C19 83.1(2) . . . . ?
C20 P1 C14 C15 -95.6(2) . . . . ?
C20 P1 C7 N1 20.2(3) . . . . ?
C20 P1 C7 C8 -158.3(2) . . . . ?
C13 C12 C11 C10 1.9(4) . . . . ?
C13 N4 C9 C8 -175.5(2) . . . . ?
C13 N4 C9 C10 2.9(3) . . . . ?
C7 P1 C14 C19 -164.35(18) . . . . ?
C7 P1 C14 C15 17.0(2) . . . . ?
C7 P1 C20 C21 82.9(2) . . . . ?
C7 P1 C20 C25 -93.0(2) . . . . ?
C7 N1 C1 C6 95.9(3) . . . . ?
C7 N1 C1 C2 -88.8(3) . . . . ?
C7 C8 C9 N4 24.1(4) . . . . ?
C7 C8 C9 C10 -154.3(3) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C9 C8 C7 P1 -3.5(4) . . . . ?
C9 C8 C7 N1 177.7(2) . . . . ?
C9 N4 C13 C12 -2.4(4) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- 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-9
_database_code_depnum_ccdc_archive 'CCDC 2111996'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_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         'C25 H19 Cl2 N4 P Pd, C H2 Cl2'
_chemical_formula_sum            'C26 H21 Cl4 N4 P Pd'
_chemical_formula_weight         668.64
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8739(4)
_cell_length_b                   8.6646(3)
_cell_length_c                   28.1870(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.066(3)
_cell_angle_gamma                90
_cell_volume                     2649.04(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10217
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9520
_cell_measurement_theta_min      2.4370
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55648
_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    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.088
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      150.0
_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 0.905
_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 -36.00  258
  2  ω    -94.50  -8.00   0.50   10.00    --  -20.00 -72.00 108.00  173
  3  ω    -52.50  -1.50   0.50   10.00    --  -20.00 -72.00-180.00  102
  4  ω    -59.00  25.00   0.50   10.00    --  -20.00  72.00-180.00  168
;
_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_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                6307
_reflns_number_total             7708
_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         0.683
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.046
_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)+(0.0272P)²+1.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C21(H21), C15(H15), C25(H25), C23(H23), C10(H10),
 C18(H18), C16(H16), C12(H12), C24(H24), C13(H13), C19(H19), C11(H11), C6(H6),
 C2(H2), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36241(2) 0.80139(2) 0.38209(2) 0.01393(6) Uani 1 1 d . . . . .
Cl1 Cl 0.19170(6) 0.92409(7) 0.35005(2) 0.02149(13) Uani 1 1 d . . . . .
Cl2 Cl 0.45218(6) 1.04284(7) 0.40424(2) 0.02438(14) Uani 1 1 d . . . . .
P1 P 0.28631(6) 0.58651(7) 0.34843(2) 0.01372(12) Uani 1 1 d . . . . .
Cl3 Cl 0.22485(8) 0.88923(11) 0.50085(3) 0.0434(2) Uani 1 1 d . . . . .
Cl4 Cl 0.11524(10) 1.09619(13) 0.56700(4) 0.0659(3) Uani 1 1 d . . . . .
N1 N 0.44609(19) 0.3653(3) 0.30684(7) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.5602(2) 0.3054(3) 0.31591(8) 0.0238(5) Uani 1 1 d . . . . .
N3 N 0.6085(2) 0.3666(3) 0.35519(8) 0.0228(5) Uani 1 1 d . . . . .
C17 C 0.0258(3) 0.3355(4) 0.44301(10) 0.0301(7) Uani 1 1 d . . . . .
H17 H -0.028900 0.285783 0.462929 0.036 Uiso 1 1 calc R . . . .
N4 N 0.49721(19) 0.6849(2) 0.42474(7) 0.0164(4) Uani 1 1 d . . . . .
C22 C 0.1734(2) 0.7018(3) 0.21216(9) 0.0209(5) Uani 1 1 d . . . . .
H22 H 0.195631 0.773810 0.188853 0.025 Uiso 1 1 calc R . . . .
C21 C 0.2356(2) 0.7021(3) 0.25678(8) 0.0186(5) Uani 1 1 d . . . . .
H21 H 0.300107 0.773925 0.264200 0.022 Uiso 1 1 calc R . . . .
C20 C 0.2022(2) 0.5956(3) 0.29065(8) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.0948(2) 0.5667(3) 0.40622(9) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.087164 0.674513 0.400670 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5264(2) 0.4689(3) 0.37140(8) 0.0176(5) Uani 1 1 d . . . . .
C9 C 0.5562(2) 0.5520(3) 0.41582(8) 0.0163(5) Uani 1 1 d . . . . .
C25 C 0.1080(2) 0.4901(3) 0.27950(9) 0.0234(6) Uani 1 1 d . . . . .
H25 H 0.085214 0.417826 0.302655 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4202(2) 0.4688(3) 0.34127(8) 0.0156(5) Uani 1 1 d . . . . .
C23 C 0.0795(2) 0.5981(3) 0.20122(9) 0.0242(6) Uani 1 1 d . . . . .
H23 H 0.036560 0.600233 0.170681 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6439(2) 0.4894(3) 0.44832(9) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.684866 0.396492 0.440959 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1165(3) 0.2506(3) 0.42274(9) 0.0248(6) Uani 1 1 d . . . . .
H18 H 0.123416 0.142859 0.428531 0.030 Uiso 1 1 calc R . . . .
C16 C 0.0146(3) 0.4913(4) 0.43446(10) 0.0290(6) Uani 1 1 d . . . . .
H16 H -0.048905 0.547944 0.448080 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1875(2) 0.4814(3) 0.38593(8) 0.0155(5) Uani 1 1 d . . . . .
C12 C 0.6088(2) 0.6951(3) 0.50123(9) 0.0249(6) Uani 1 1 d . . . . .
H12 H 0.624463 0.746542 0.530804 0.030 Uiso 1 1 calc R . . . .
C24 C 0.0476(3) 0.4909(4) 0.23461(9) 0.0284(6) Uani 1 1 d . . . . .
H24 H -0.015675 0.417821 0.226703 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3786(2) 0.3154(3) 0.26358(8) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.5233(2) 0.7519(3) 0.46763(8) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.479978 0.843234 0.474851 0.023 Uiso 1 1 calc R . . . .
C19 C 0.1973(2) 0.3232(3) 0.39395(8) 0.0189(5) Uani 1 1 d . . . . .
H19 H 0.259144 0.265157 0.379769 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6718(3) 0.5617(4) 0.49139(9) 0.0275(6) Uani 1 1 d . . . . .
H11 H 0.732814 0.520817 0.513707 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3968(3) 0.3923(3) 0.22202(9) 0.0264(6) Uani 1 1 d . . . . .
H6 H 0.448961 0.480278 0.221983 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3059(3) 0.1863(3) 0.26504(10) 0.0295(6) Uani 1 1 d . . . . .
H2 H 0.296643 0.133884 0.294170 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2463(3) 0.1341(4) 0.22290(11) 0.0387(8) Uani 1 1 d . . . . .
H3 H 0.194277 0.046036 0.223085 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3373(3) 0.3384(4) 0.18013(10) 0.0333(7) Uani 1 1 d . . . . .
H5 H 0.348102 0.389981 0.150984 0.040 Uiso 1 1 calc R . . . .
C26 C 0.2271(3) 0.9569(4) 0.55987(12) 0.0446(8) Uani 1 1 d . . . . .
H26A H 0.213535 0.868984 0.581327 0.054 Uiso 1 1 calc R . . . .
H26B H 0.309307 1.000967 0.569099 0.054 Uiso 1 1 calc R . . . .
C4 C 0.2623(3) 0.2101(4) 0.18068(11) 0.0365(7) Uani 1 1 d . . . . .
H4 H 0.221592 0.173824 0.151896 0.044 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
Pd1 Cl1 2.2701(6) . ?
Pd1 Cl2 2.3734(7) . ?
Pd1 P1 2.2226(6) . ?
Pd1 N4 2.089(2) . ?
P1 C20 1.812(2) . ?
P1 C7 1.801(2) . ?
P1 C14 1.806(2) . ?
Cl3 C26 1.762(4) . ?
Cl4 C26 1.735(3) . ?
N1 N2 1.352(3) . ?
N1 C7 1.365(3) . ?
N1 C1 1.444(3) . ?
N2 N3 1.304(3) . ?
N3 C8 1.360(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C16 1.375(4) . ?
N4 C9 1.350(3) . ?
N4 C13 1.353(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(3) . ?
C22 C23 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(3) . ?
C20 C25 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C14 1.404(3) . ?
C8 C9 1.461(3) . ?
C8 C7 1.384(3) . ?
C9 C10 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C16 H16 0.9500 . ?
C14 C19 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(3) . ?
C12 C11 1.381(4) . ?
C24 H24 0.9500 . ?
C1 C6 1.374(3) . ?
C1 C2 1.372(4) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C4 H4 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
Cl1 Pd1 Cl2 90.08(2) . . ?
P1 Pd1 Cl1 87.33(2) . . ?
P1 Pd1 Cl2 169.88(2) . . ?
N4 Pd1 Cl1 167.39(6) . . ?
N4 Pd1 Cl2 90.89(6) . . ?
N4 Pd1 P1 93.78(6) . . ?
C20 P1 Pd1 119.73(9) . . ?
C7 P1 Pd1 104.05(8) . . ?
C7 P1 C20 106.52(11) . . ?
C7 P1 C14 107.42(11) . . ?
C14 P1 Pd1 113.04(8) . . ?
C14 P1 C20 105.36(11) . . ?
N2 N1 C7 110.5(2) . . ?
N2 N1 C1 116.69(19) . . ?
C7 N1 C1 132.7(2) . . ?
N3 N2 N1 108.3(2) . . ?
N2 N3 C8 108.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C9 N4 Pd1 128.89(16) . . ?
C9 N4 C13 117.4(2) . . ?
C13 N4 Pd1 113.65(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.7(2) . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.1(2) . . ?
C20 C21 H21 120.4 . . ?
C21 C20 P1 120.36(19) . . ?
C25 C20 P1 119.37(18) . . ?
C25 C20 C21 120.2(2) . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.1(3) . . ?
C14 C15 H15 120.5 . . ?
N3 C8 C9 119.9(2) . . ?
N3 C8 C7 109.4(2) . . ?
C7 C8 C9 130.6(2) . . ?
N4 C9 C8 120.1(2) . . ?
N4 C9 C10 121.6(2) . . ?
C10 C9 C8 118.3(2) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
N1 C7 P1 131.36(19) . . ?
N1 C7 C8 103.4(2) . . ?
C8 C7 P1 125.23(18) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C14 P1 116.58(19) . . ?
C19 C14 P1 123.31(19) . . ?
C19 C14 C15 120.1(2) . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 118.9(2) . . ?
C11 C12 H12 120.5 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C6 C1 N1 118.7(2) . . ?
C2 C1 N1 118.6(2) . . ?
C2 C1 C6 122.6(2) . . ?
N4 C13 C12 123.5(2) . . ?
N4 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C18 C19 C14 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C1 C6 H6 120.8 . . ?
C1 C6 C5 118.4(3) . . ?
C5 C6 H6 120.8 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
Cl3 C26 H26A 109.2 . . ?
Cl3 C26 H26B 109.2 . . ?
Cl4 C26 Cl3 112.20(19) . . ?
Cl4 C26 H26A 109.2 . . ?
Cl4 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 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
Pd1 P1 C20 C21 34.2(2) . . . . ?
Pd1 P1 C20 C25 -149.02(18) . . . . ?
Pd1 P1 C7 N1 -146.0(2) . . . . ?
Pd1 P1 C7 C8 32.1(2) . . . . ?
Pd1 P1 C14 C15 49.6(2) . . . . ?
Pd1 P1 C14 C19 -132.39(19) . . . . ?
Pd1 N4 C9 C8 -1.0(3) . . . . ?
Pd1 N4 C9 C10 -179.78(19) . . . . ?
Pd1 N4 C13 C12 -180.0(2) . . . . ?
P1 C20 C25 C24 -176.6(2) . . . . ?
P1 C14 C19 C18 -179.06(19) . . . . ?
N1 N2 N3 C8 -1.0(3) . . . . ?
N1 C1 C6 C5 176.3(2) . . . . ?
N1 C1 C2 C3 -176.7(3) . . . . ?
N2 N1 C7 P1 179.05(19) . . . . ?
N2 N1 C7 C8 0.6(3) . . . . ?
N2 N1 C1 C6 -86.1(3) . . . . ?
N2 N1 C1 C2 89.2(3) . . . . ?
N2 N3 C8 C9 178.6(2) . . . . ?
N2 N3 C8 C7 1.4(3) . . . . ?
N3 C8 C9 N4 159.0(2) . . . . ?
N3 C8 C9 C10 -22.2(4) . . . . ?
N3 C8 C7 P1 -179.78(18) . . . . ?
N3 C8 C7 N1 -1.2(3) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
N4 C9 C10 C11 0.9(4) . . . . ?
C22 C21 C20 P1 177.06(19) . . . . ?
C22 C21 C20 C25 0.3(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C21 C20 C25 C24 0.2(4) . . . . ?
C20 P1 C7 N1 -18.6(3) . . . . ?
C20 P1 C7 C8 159.5(2) . . . . ?
C20 P1 C14 C15 -82.9(2) . . . . ?
C20 P1 C14 C19 95.1(2) . . . . ?
C20 C25 C24 C23 -1.2(4) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C8 C9 C10 C11 -177.9(2) . . . . ?
C9 N4 C13 C12 2.5(4) . . . . ?
C9 C8 C7 P1 3.4(4) . . . . ?
C9 C8 C7 N1 -178.0(2) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C7 P1 C20 C21 -83.2(2) . . . . ?
C7 P1 C20 C25 93.5(2) . . . . ?
C7 P1 C14 C15 163.80(19) . . . . ?
C7 P1 C14 C19 -18.2(2) . . . . ?
C7 N1 N2 N3 0.2(3) . . . . ?
C7 N1 C1 C6 91.0(3) . . . . ?
C7 N1 C1 C2 -93.7(3) . . . . ?
C7 C8 C9 N4 -24.5(4) . . . . ?
C7 C8 C9 C10 154.3(3) . . . . ?
C23 C22 C21 C20 0.1(4) . . . . ?
C18 C17 C16 C15 -1.2(5) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C16 C15 C14 P1 178.6(2) . . . . ?
C16 C15 C14 C19 0.5(4) . . . . ?
C14 P1 C20 C21 162.8(2) . . . . ?
C14 P1 C20 C25 -20.4(2) . . . . ?
C14 P1 C7 N1 93.9(2) . . . . ?
C14 P1 C7 C8 -88.0(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C1 N1 N2 N3 177.9(2) . . . . ?
C1 N1 C7 P1 1.8(4) . . . . ?
C1 N1 C7 C8 -176.6(2) . . . . ?
C1 C6 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C13 N4 C9 C8 176.1(2) . . . . ?
C13 N4 C9 C10 -2.7(3) . . . . ?
C13 C12 C11 C10 -1.3(4) . . . . ?
C11 C12 C13 N4 -0.5(4) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- 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-7
_database_code_depnum_ccdc_archive 'CCDC 2111994'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_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         'C25 H18 Cl N4 P Pd, C H Cl3'
_chemical_formula_sum            'C26 H19 Cl4 N4 P Pd'
_chemical_formula_weight         666.62
_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'
Pd Pd -0.9988 1.0072 '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                   16.1762(6)
_cell_length_b                   8.8589(2)
_cell_length_c                   18.7920(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.650(3)
_cell_angle_gamma                90
_cell_volume                     2616.90(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17875
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1100
_cell_measurement_theta_min      2.2510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78537
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.206
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      150.0
_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 0.936
_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   16.00    --  -20.00 -72.00 -36.00  258
  2  ω    -93.50  19.00   0.50   16.00    --  -20.00 -72.00-180.00  225
  3  ω    -33.50  70.00   0.50   16.00    --  -20.00   0.00 108.00  207
  4  ω    -43.50  -4.00   0.50   16.00    --  -20.00  72.00 108.00   79
  5  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00-180.00   61
  6  ω    -15.00  15.00   0.50   16.00    --  -20.00 -72.00-108.00   60
  7  ω   -110.00  53.00   0.50   16.00    --  -20.00   0.00  36.00  326
;
_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_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                6103
_reflns_number_total             7948
_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         0.806
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.048
_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)+(0.0383P)²+3.0459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C4(H4), C11(H11), C10(H10), C5(H5), C25(H25), C13(H13),
 C16(H16), C19(H19), C12(H12), C21(H21), C3(H3), C22(H22), C17(H17), C23(H23),
 C18(H18), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34591(2) 0.45717(2) 0.38393(2) 0.01766(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29863(5) 0.51700(9) 0.25921(4) 0.02713(17) Uani 1 1 d . . . . .
P1 P 0.24782(5) 0.58530(8) 0.42312(4) 0.01821(15) Uani 1 1 d . . . . .
Cl3 Cl 0.06458(8) 0.03644(13) 0.58579(8) 0.0641(4) Uani 1 1 d . . . . .
Cl2 Cl 0.21872(8) 0.15031(13) 0.55306(7) 0.0614(3) Uani 1 1 d . . . . .
Cl4 Cl 0.12487(11) 0.32810(13) 0.63831(7) 0.0738(4) Uani 1 1 d . . . . .
N1 N 0.38181(16) 0.4177(3) 0.55122(13) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.44505(16) 0.3084(3) 0.36823(14) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.48511(18) 0.2547(3) 0.56667(14) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.43932(19) 0.3320(3) 0.60250(14) 0.0294(6) Uani 1 1 d . . . . .
C7 C 0.39266(19) 0.3935(3) 0.48372(15) 0.0196(6) Uani 1 1 d . . . . .
C8 C 0.4585(2) 0.2901(3) 0.49412(16) 0.0220(6) Uani 1 1 d . . . . .
C15 C 0.3083(2) 0.8539(3) 0.38181(16) 0.0252(7) Uani 1 1 d . . . . .
H15 H 0.361138 0.802092 0.390377 0.030 Uiso 1 1 calc R . . . .
C1 C 0.3249(2) 0.5182(3) 0.57377(16) 0.0207(6) Uani 1 1 d . . . . .
C9 C 0.48817(19) 0.2389(3) 0.43100(16) 0.0219(6) Uani 1 1 d . . . . .
C14 C 0.2357(2) 0.7788(3) 0.39011(16) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.26496(19) 0.6020(3) 0.52251(15) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.3310(2) 0.5346(4) 0.64841(17) 0.0267(7) Uani 1 1 d . . . . .
H2 H 0.370829 0.475796 0.682498 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2211(2) 0.7219(4) 0.62352(18) 0.0281(7) Uani 1 1 d . . . . .
H4 H 0.185876 0.792366 0.640523 0.034 Uiso 1 1 calc R . . . .
C11 C 0.5682(2) 0.0942(4) 0.36380(19) 0.0306(7) Uani 1 1 d . . . . .
H11 H 0.610431 0.020768 0.362096 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5500(2) 0.1314(4) 0.42970(18) 0.0281(7) Uani 1 1 d . . . . .
H10 H 0.579484 0.083871 0.473695 0.034 Uiso 1 1 calc R . . . .
C5 C 0.2144(2) 0.7047(4) 0.54932(17) 0.0246(6) Uani 1 1 d . . . . .
H5 H 0.174441 0.764342 0.515753 0.030 Uiso 1 1 calc R . . . .
C20 C 0.1434(2) 0.4974(3) 0.39219(17) 0.0220(6) Uani 1 1 d . . . . .
C25 C 0.0982(2) 0.4397(4) 0.44063(18) 0.0283(7) Uani 1 1 d . . . . .
H25 H 0.119818 0.450279 0.491963 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4635(2) 0.2710(4) 0.30456(17) 0.0258(7) Uani 1 1 d . . . . .
H13 H 0.433477 0.319538 0.261009 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3037(3) 1.0044(4) 0.3611(2) 0.0356(8) Uani 1 1 d . . . . .
H16 H 0.353541 1.055744 0.356070 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1579(2) 0.8540(4) 0.37559(19) 0.0298(7) Uani 1 1 d . . . . .
H19 H 0.107811 0.802635 0.380016 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5244(2) 0.1646(4) 0.29990(18) 0.0293(7) Uani 1 1 d . . . . .
H12 H 0.536140 0.140037 0.254055 0.035 Uiso 1 1 calc R . . . .
C21 C 0.1110(2) 0.4822(4) 0.31726(18) 0.0317(8) Uani 1 1 d . . . . .
H21 H 0.141141 0.522941 0.283980 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2794(2) 0.6360(4) 0.67313(18) 0.0310(7) Uani 1 1 d . . . . .
H3 H 0.283876 0.647044 0.724183 0.037 Uiso 1 1 calc R . . . .
C22 C 0.0344(2) 0.4070(5) 0.2911(2) 0.0365(8) Uani 1 1 d . . . . .
H22 H 0.012699 0.395280 0.239851 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2270(3) 1.0801(4) 0.3476(2) 0.0394(9) Uani 1 1 d . . . . .
H17 H 0.224170 1.183392 0.333669 0.047 Uiso 1 1 calc R . . . .
C23 C -0.0105(2) 0.3494(4) 0.3390(2) 0.0383(9) Uani 1 1 d . . . . .
H23 H -0.062899 0.298235 0.320914 0.046 Uiso 1 1 calc R . . . .
C18 C 0.1542(3) 1.0053(4) 0.3545(2) 0.0384(9) Uani 1 1 d . . . . .
H18 H 0.101352 1.057262 0.344789 0.046 Uiso 1 1 calc R . . . .
C24 C 0.0214(2) 0.3669(4) 0.4134(2) 0.0369(8) Uani 1 1 d . . . . .
H24 H -0.009673 0.328465 0.446472 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1555(3) 0.1475(4) 0.6180(2) 0.0450(10) Uani 1 1 d . . . . .
H26 H 0.189631 0.101063 0.664178 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3480(7) . ?
Pd1 P1 2.2136(8) . ?
Pd1 N4 2.149(3) . ?
Pd1 C7 1.933(3) . ?
P1 C14 1.818(3) . ?
P1 C6 1.828(3) . ?
P1 C20 1.827(3) . ?
Cl3 C26 1.755(4) . ?
Cl2 C26 1.767(5) . ?
Cl4 C26 1.744(4) . ?
N1 N2 1.395(3) . ?
N1 C7 1.338(4) . ?
N1 C1 1.416(4) . ?
N4 C9 1.367(4) . ?
N4 C13 1.341(4) . ?
N3 N2 1.306(4) . ?
N3 C8 1.366(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.453(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(4) . ?
C15 C16 1.386(5) . ?
C1 C6 1.406(4) . ?
C1 C2 1.390(4) . ?
C9 C10 1.385(4) . ?
C14 C19 1.392(4) . ?
C6 C5 1.395(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C4 C3 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(5) . ?
C11 C12 1.389(5) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C20 C25 1.392(4) . ?
C20 C21 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.395(5) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(5) . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 97.25(3) . . ?
N4 Pd1 Cl1 94.55(7) . . ?
N4 Pd1 P1 167.63(7) . . ?
C7 Pd1 Cl1 174.18(9) . . ?
C7 Pd1 P1 88.50(9) . . ?
C7 Pd1 N4 79.66(11) . . ?
C14 P1 Pd1 113.46(11) . . ?
C14 P1 C6 104.51(14) . . ?
C14 P1 C20 106.04(14) . . ?
C6 P1 Pd1 115.69(10) . . ?
C20 P1 Pd1 110.93(10) . . ?
C20 P1 C6 105.39(14) . . ?
N2 N1 C1 120.7(2) . . ?
C7 N1 N2 110.6(2) . . ?
C7 N1 C1 128.6(2) . . ?
C9 N4 Pd1 113.8(2) . . ?
C13 N4 Pd1 127.2(2) . . ?
C13 N4 C9 118.9(3) . . ?
N2 N3 C8 108.1(3) . . ?
N3 N2 N1 107.2(2) . . ?
N1 C7 Pd1 139.8(2) . . ?
N1 C7 C8 103.9(2) . . ?
C8 C7 Pd1 116.2(2) . . ?
N3 C8 C7 110.1(3) . . ?
N3 C8 C9 131.0(3) . . ?
C7 C8 C9 118.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C6 C1 N1 121.2(3) . . ?
C2 C1 N1 118.1(3) . . ?
C2 C1 C6 120.6(3) . . ?
N4 C9 C8 111.4(3) . . ?
N4 C9 C10 121.2(3) . . ?
C10 C9 C8 127.4(3) . . ?
C15 C14 P1 117.6(2) . . ?
C15 C14 C19 119.8(3) . . ?
C19 C14 P1 122.5(2) . . ?
C1 C6 P1 124.8(2) . . ?
C5 C6 P1 117.5(2) . . ?
C5 C6 C1 117.7(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C25 C20 P1 122.5(2) . . ?
C21 C20 P1 117.6(2) . . ?
C21 C20 C25 119.8(3) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C12 122.5(3) . . ?
C12 C13 H13 118.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C14 C19 H19 120.3 . . ?
C14 C19 C18 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
Cl3 C26 Cl2 110.1(2) . . ?
Cl3 C26 H26 108.3 . . ?
Cl2 C26 H26 108.3 . . ?
Cl4 C26 Cl3 109.3(2) . . ?
Cl4 C26 Cl2 112.3(2) . . ?
Cl4 C26 H26 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C14 C15 -34.8(3) . . . . ?
Pd1 P1 C14 C19 147.4(2) . . . . ?
Pd1 P1 C6 C1 -12.4(3) . . . . ?
Pd1 P1 C6 C5 168.0(2) . . . . ?
Pd1 P1 C20 C25 117.7(3) . . . . ?
Pd1 P1 C20 C21 -59.2(3) . . . . ?
Pd1 N4 C9 C8 -3.0(3) . . . . ?
Pd1 N4 C9 C10 175.4(2) . . . . ?
Pd1 N4 C13 C12 -174.7(2) . . . . ?
Pd1 C7 C8 N3 -179.8(2) . . . . ?
Pd1 C7 C8 C9 0.8(4) . . . . ?
P1 C14 C19 C18 176.2(3) . . . . ?
P1 C6 C5 C4 178.1(3) . . . . ?
P1 C20 C25 C24 -176.4(3) . . . . ?
P1 C20 C21 C22 175.8(3) . . . . ?
N1 C7 C8 N3 0.2(3) . . . . ?
N1 C7 C8 C9 -179.3(3) . . . . ?
N1 C1 C6 P1 4.0(4) . . . . ?
N1 C1 C6 C5 -176.5(3) . . . . ?
N1 C1 C2 C3 177.2(3) . . . . ?
N4 C9 C10 C11 0.1(5) . . . . ?
N4 C13 C12 C11 -0.1(5) . . . . ?
N3 C8 C9 N4 -177.7(3) . . . . ?
N3 C8 C9 C10 4.0(5) . . . . ?
N2 N1 C7 Pd1 -180.0(3) . . . . ?
N2 N1 C7 C8 0.1(3) . . . . ?
N2 N1 C1 C6 -178.2(3) . . . . ?
N2 N1 C1 C2 3.3(4) . . . . ?
N2 N3 C8 C7 -0.4(4) . . . . ?
N2 N3 C8 C9 179.0(3) . . . . ?
C7 N1 N2 N3 -0.3(3) . . . . ?
C7 N1 C1 C6 4.8(5) . . . . ?
C7 N1 C1 C2 -173.7(3) . . . . ?
C7 C8 C9 N4 1.6(4) . . . . ?
C7 C8 C9 C10 -176.6(3) . . . . ?
C8 N3 N2 N1 0.4(3) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
C15 C14 C19 C18 -1.5(5) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C1 N1 N2 N3 -177.8(3) . . . . ?
C1 N1 C7 Pd1 -2.7(5) . . . . ?
C1 N1 C7 C8 177.3(3) . . . . ?
C1 C6 C5 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C9 N4 C13 C12 0.1(5) . . . . ?
C14 P1 C6 C1 -137.9(3) . . . . ?
C14 P1 C6 C5 42.5(3) . . . . ?
C14 P1 C20 C25 -118.7(3) . . . . ?
C14 P1 C20 C21 64.5(3) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C14 C19 C18 C17 0.4(6) . . . . ?
C6 P1 C14 C15 92.1(3) . . . . ?
C6 P1 C14 C19 -85.7(3) . . . . ?
C6 P1 C20 C25 -8.3(3) . . . . ?
C6 P1 C20 C21 174.9(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C2 C1 C6 P1 -177.5(2) . . . . ?
C2 C1 C6 C5 2.0(4) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C20 P1 C14 C15 -156.8(2) . . . . ?
C20 P1 C14 C19 25.4(3) . . . . ?
C20 P1 C6 C1 110.5(3) . . . . ?
C20 P1 C6 C5 -69.0(3) . . . . ?
C20 C25 C24 C23 0.6(5) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C13 N4 C9 C8 -178.5(3) . . . . ?
C13 N4 C9 C10 -0.1(4) . . . . ?
C16 C15 C14 P1 -176.1(2) . . . . ?
C16 C15 C14 C19 1.7(5) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C21 C20 C25 C24 0.4(5) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?

_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-8
_database_code_depnum_ccdc_archive 'CCDC 2111995'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_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         'C25 H18 Cl N4 P Pt, C H Cl3'
_chemical_formula_sum            'C26 H19 Cl4 N4 P Pt'
_chemical_formula_weight         755.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   16.166(2)
_cell_length_b                   8.8783(12)
_cell_length_c                   18.6934(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.613(10)
_cell_angle_gamma                90
_cell_volume                     2607.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2230
_cell_measurement_theta_min      2.2960
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    5.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49723
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10677
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.164
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.904
_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   0.00 108.00  360
  2  ω    -53.00  19.00   0.50   12.00    --  -20.00 -72.00  36.00  144
  3  ω    -44.00 -14.00   0.50   12.00    --  -20.00 -72.00 -36.00   60
  4  ω    -96.00  -3.50   0.50   12.00    --  -20.00   0.00-180.00  185
;
_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_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                8446
_reflns_number_total             10677
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         1.667
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         10677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.036
_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)+(0.0845P)²+3.1729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7489(8)
 0.2511(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C26(H26)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C5(H5), C13(H13), C11(H11), C25(H25), C10(H10), C12(H12),
 C3(H3), C18(H18), C4(H4), C16(H16), C24(H24), C17(H17), C19(H19), C15(H15),
 C23(H23), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.84618(2) 0.45795(3) 0.38680(2) 0.01777(9) Uani 1 1 d . . . . .
P1 P 0.74764(13) 0.5866(2) 0.42359(12) 0.0179(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80187(14) 0.5195(3) 0.26103(12) 0.0294(5) Uani 1 1 d . . . . .
Cl3 Cl 0.43364(19) 0.9674(4) 0.4137(2) 0.0685(10) Uani 1 1 d . . . . .
Cl4 Cl 0.2800(2) 0.8503(3) 0.4450(2) 0.0652(9) Uani 1 1 d . . . . .
Cl2 Cl 0.3770(3) 0.6750(3) 0.3604(2) 0.0778(12) Uani 1 1 d . . . . .
C20 C 0.6425(5) 0.4999(9) 0.3929(5) 0.0215(18) Uani 1 1 d . . . . .
C1 C 0.8248(5) 0.5167(9) 0.5752(5) 0.0224(18) Uani 1 1 d . . . . .
C21 C 0.5986(6) 0.4421(10) 0.4398(6) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.619812 0.452729 0.491475 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5211(6) 0.3661(12) 0.4118(6) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.490946 0.325057 0.445175 0.047 Uiso 1 1 calc R . . . .
N1 N 0.8814(4) 0.4146(8) 0.5537(4) 0.0236(15) Uani 1 1 d . . . . .
N4 N 0.9451(4) 0.3101(7) 0.3709(4) 0.0193(14) Uani 1 1 d . . . . .
N3 N 0.9845(4) 0.2514(9) 0.5699(4) 0.0307(18) Uani 1 1 d . . . . .
C7 C 0.8933(5) 0.3912(9) 0.4854(5) 0.0226(18) Uani 1 1 d . . . . .
N2 N 0.9376(5) 0.3271(9) 0.6060(4) 0.0333(18) Uani 1 1 d . . . . .
C5 C 0.7159(5) 0.7021(10) 0.5528(5) 0.0271(19) Uani 1 1 d . . . . .
H5 H 0.676431 0.763526 0.519610 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7650(5) 0.6009(9) 0.5237(5) 0.0225(17) Uani 1 1 d . . . . .
C8 C 0.9595(5) 0.2873(9) 0.4966(5) 0.0230(18) Uani 1 1 d . . . . .
C13 C 0.9622(5) 0.2770(9) 0.3061(5) 0.0243(18) Uani 1 1 d . . . . .
H13 H 0.931103 0.325998 0.262903 0.029 Uiso 1 1 calc R . . . .
C11 C 1.0671(6) 0.0993(11) 0.3635(6) 0.032(2) Uani 1 1 d . . . . .
H11 H 1.108894 0.025665 0.360772 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6104(6) 0.4860(11) 0.3175(5) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.641076 0.526962 0.284424 0.036 Uiso 1 1 calc R . . . .
C10 C 1.0490(5) 0.1338(9) 0.4305(5) 0.0265(19) Uani 1 1 d . . . . .
H10 H 1.078459 0.083940 0.474010 0.032 Uiso 1 1 calc R . . . .
C9 C 0.9881(5) 0.2407(9) 0.4337(5) 0.0230(17) Uani 1 1 d . . . . .
C14 C 0.7349(5) 0.7798(9) 0.3910(5) 0.0236(18) Uani 1 1 d . . . . .
C12 C 1.0238(6) 0.1734(11) 0.3006(6) 0.034(2) Uani 1 1 d . . . . .
H12 H 1.036367 0.153034 0.254371 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7780(6) 0.6331(11) 0.6737(6) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.781559 0.644381 0.724876 0.043 Uiso 1 1 calc R . . . .
C18 C 0.8025(7) 1.0056(11) 0.3635(6) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.852199 1.058138 0.359032 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7214(6) 0.7176(11) 0.6248(5) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.685773 0.787491 0.641775 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6540(7) 1.0075(11) 0.3568(6) 0.039(3) Uani 1 1 d . . . . .
H16 H 0.601040 1.059003 0.347370 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5334(6) 0.4122(12) 0.2901(6) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.511100 0.403780 0.238502 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7248(7) 1.0816(10) 0.3502(6) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.721741 1.184844 0.336509 0.046 Uiso 1 1 calc R . . . .
C19 C 0.8083(6) 0.8536(9) 0.3833(5) 0.0252(18) Uani 1 1 d . . . . .
H19 H 0.861165 0.801838 0.391428 0.030 Uiso 1 1 calc R . . . .
C15 C 0.6578(6) 0.8551(10) 0.3775(6) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.607756 0.804033 0.382222 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4890(6) 0.3503(12) 0.3393(7) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.436923 0.298008 0.321412 0.047 Uiso 1 1 calc R . . . .
C26 C 0.3446(7) 0.8532(12) 0.3814(7) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.310685 0.898887 0.334793 0.058 Uiso 1 1 calc R . . . .
C2 C 0.8301(6) 0.5319(11) 0.6506(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.869214 0.472864 0.685233 0.038 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
Pt1 P1 2.198(2) . ?
Pt1 Cl1 2.355(2) . ?
Pt1 N4 2.144(6) . ?
Pt1 C7 1.915(9) . ?
P1 C20 1.831(8) . ?
P1 C6 1.830(9) . ?
P1 C14 1.816(8) . ?
Cl3 C26 1.748(11) . ?
Cl4 C26 1.757(12) . ?
Cl2 C26 1.740(12) . ?
C20 C21 1.353(12) . ?
C20 C25 1.389(13) . ?
C1 N1 1.412(11) . ?
C1 C6 1.408(12) . ?
C1 C2 1.397(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.340(15) . ?
N1 C7 1.352(11) . ?
N1 N2 1.403(10) . ?
N4 C13 1.337(10) . ?
N4 C9 1.362(11) . ?
N3 N2 1.313(10) . ?
N3 C8 1.370(11) . ?
C7 C8 1.391(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(12) . ?
C5 C4 1.336(13) . ?
C8 C9 1.424(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(13) . ?
C11 C12 1.385(14) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(11) . ?
C14 C19 1.392(11) . ?
C14 C15 1.385(11) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.357(13) . ?
C3 C2 1.369(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(15) . ?
C18 C19 1.397(13) . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.351(15) . ?
C16 C15 1.404(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.406(15) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C26 H26 1.0000 . ?
C2 H2 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
P1 Pt1 Cl1 96.85(8) . . ?
N4 Pt1 P1 168.9(2) . . ?
N4 Pt1 Cl1 93.7(2) . . ?
C7 Pt1 P1 90.8(3) . . ?
C7 Pt1 Cl1 172.4(3) . . ?
C7 Pt1 N4 78.6(3) . . ?
C20 P1 Pt1 111.8(3) . . ?
C6 P1 Pt1 114.1(3) . . ?
C6 P1 C20 104.9(4) . . ?
C14 P1 Pt1 114.8(3) . . ?
C14 P1 C20 105.6(4) . . ?
C14 P1 C6 104.8(4) . . ?
C21 C20 P1 123.1(8) . . ?
C21 C20 C25 119.8(8) . . ?
C25 C20 P1 116.9(7) . . ?
C6 C1 N1 122.1(8) . . ?
C2 C1 N1 117.4(8) . . ?
C2 C1 C6 120.5(8) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(10) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(9) . . ?
C23 C22 H22 119.2 . . ?
C7 N1 C1 127.9(7) . . ?
C7 N1 N2 111.2(7) . . ?
N2 N1 C1 120.9(7) . . ?
C13 N4 Pt1 125.4(6) . . ?
C13 N4 C9 120.6(7) . . ?
C9 N4 Pt1 113.8(5) . . ?
N2 N3 C8 109.0(7) . . ?
N1 C7 Pt1 138.5(6) . . ?
N1 C7 C8 103.6(7) . . ?
C8 C7 Pt1 117.9(7) . . ?
N3 N2 N1 106.3(7) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.5(9) . . ?
C1 C6 P1 125.3(6) . . ?
C5 C6 P1 118.7(7) . . ?
C5 C6 C1 116.0(8) . . ?
N3 C8 C7 109.9(8) . . ?
N3 C8 C9 133.0(8) . . ?
C7 C8 C9 117.1(8) . . ?
N4 C13 H13 119.3 . . ?
N4 C13 C12 121.4(9) . . ?
C12 C13 H13 119.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(9) . . ?
C12 C11 H11 120.3 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.1(9) . . ?
C24 C25 H25 119.9 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.1 . . ?
N4 C9 C8 112.4(7) . . ?
N4 C9 C10 119.9(8) . . ?
C10 C9 C8 127.6(8) . . ?
C19 C14 P1 116.6(6) . . ?
C15 C14 P1 122.9(7) . . ?
C15 C14 C19 120.4(8) . . ?
C13 C12 C11 118.9(9) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(10) . . ?
C2 C3 H3 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(9) . . ?
C19 C18 H18 119.4 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(9) . . ?
C15 C16 H16 119.6 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(10) . . ?
C23 C24 H24 120.2 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 H17 120.2 . . ?
C14 C19 C18 118.4(8) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C14 C15 C16 119.7(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C22 C23 C24 119.0(9) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
Cl3 C26 Cl4 110.3(7) . . ?
Cl3 C26 H26 107.7 . . ?
Cl4 C26 H26 107.7 . . ?
Cl2 C26 Cl3 109.8(6) . . ?
Cl2 C26 Cl4 113.4(6) . . ?
Cl2 C26 H26 107.7 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(9) . . ?
C3 C2 H2 120.5 . . ?

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
Pt1 P1 C20 C21 115.3(7) . . . . ?
Pt1 P1 C20 C25 -60.5(7) . . . . ?
Pt1 P1 C6 C1 -11.9(8) . . . . ?
Pt1 P1 C6 C5 168.2(6) . . . . ?
Pt1 P1 C14 C19 -34.1(8) . . . . ?
Pt1 P1 C14 C15 149.1(7) . . . . ?
Pt1 N4 C13 C12 -176.0(6) . . . . ?
Pt1 N4 C9 C8 -2.4(8) . . . . ?
Pt1 N4 C9 C10 175.0(6) . . . . ?
Pt1 C7 C8 N3 -179.3(6) . . . . ?
Pt1 C7 C8 C9 1.1(10) . . . . ?
P1 C20 C21 C22 -174.8(7) . . . . ?
P1 C20 C25 C24 175.7(7) . . . . ?
P1 C14 C19 C18 -175.4(7) . . . . ?
P1 C14 C15 C16 176.0(8) . . . . ?
C20 P1 C6 C1 110.7(7) . . . . ?
C20 P1 C6 C5 -69.1(7) . . . . ?
C20 P1 C14 C19 -157.6(7) . . . . ?
C20 P1 C14 C15 25.6(9) . . . . ?
C20 C21 C22 C23 -0.6(15) . . . . ?
C20 C25 C24 C23 -0.8(15) . . . . ?
C1 N1 C7 Pt1 -4.2(14) . . . . ?
C1 N1 C7 C8 176.2(8) . . . . ?
C1 N1 N2 N3 -176.4(7) . . . . ?
C21 C20 C25 C24 -0.3(14) . . . . ?
C21 C22 C23 C24 -0.5(16) . . . . ?
N1 C1 C6 P1 3.0(12) . . . . ?
N1 C1 C6 C5 -177.2(8) . . . . ?
N1 C1 C2 C3 178.0(8) . . . . ?
N1 C7 C8 N3 0.4(9) . . . . ?
N1 C7 C8 C9 -179.2(7) . . . . ?
N4 C13 C12 C11 1.8(13) . . . . ?
N3 C8 C9 N4 -178.4(9) . . . . ?
N3 C8 C9 C10 4.3(15) . . . . ?
C7 N1 N2 N3 0.7(10) . . . . ?
C7 C8 C9 N4 1.0(11) . . . . ?
C7 C8 C9 C10 -176.2(8) . . . . ?
N2 N1 C7 Pt1 179.0(7) . . . . ?
N2 N1 C7 C8 -0.6(9) . . . . ?
N2 N3 C8 C7 0.0(10) . . . . ?
N2 N3 C8 C9 179.5(9) . . . . ?
C6 P1 C20 C21 -8.8(8) . . . . ?
C6 P1 C20 C25 175.3(7) . . . . ?
C6 P1 C14 C19 91.9(7) . . . . ?
C6 P1 C14 C15 -84.9(8) . . . . ?
C6 C1 N1 C7 6.4(13) . . . . ?
C6 C1 N1 N2 -177.0(8) . . . . ?
C6 C1 C2 C3 -1.9(14) . . . . ?
C6 C5 C4 C3 0.9(14) . . . . ?
C8 N3 N2 N1 -0.4(10) . . . . ?
C13 N4 C9 C8 -178.3(7) . . . . ?
C13 N4 C9 C10 -0.8(12) . . . . ?
C11 C10 C9 N4 1.0(13) . . . . ?
C11 C10 C9 C8 178.1(8) . . . . ?
C25 C20 C21 C22 1.0(13) . . . . ?
C25 C24 C23 C22 1.2(16) . . . . ?
C10 C11 C12 C13 -1.6(14) . . . . ?
C9 N4 C13 C12 -0.6(12) . . . . ?
C14 P1 C20 C21 -119.2(7) . . . . ?
C14 P1 C20 C25 64.9(8) . . . . ?
C14 P1 C6 C1 -138.3(7) . . . . ?
C14 P1 C6 C5 41.9(7) . . . . ?
C12 C11 C10 C9 0.2(14) . . . . ?
C4 C5 C6 P1 177.6(7) . . . . ?
C4 C5 C6 C1 -2.3(13) . . . . ?
C4 C3 C2 C1 0.4(15) . . . . ?
C17 C18 C19 C14 -1.2(15) . . . . ?
C17 C16 C15 C14 -0.3(16) . . . . ?
C19 C14 C15 C16 -0.7(14) . . . . ?
C19 C18 C17 C16 0.3(16) . . . . ?
C15 C14 C19 C18 1.4(13) . . . . ?
C15 C16 C17 C18 0.5(17) . . . . ?
C2 C1 N1 C7 -173.5(8) . . . . ?
C2 C1 N1 N2 3.0(12) . . . . ?
C2 C1 C6 P1 -177.1(7) . . . . ?
C2 C1 C6 C5 2.7(12) . . . . ?
C2 C3 C4 C5 0.1(15) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7489(8)
2 0.2511(8)

_twin_special_details            
;
Component 2 rotated by 179.9379° 
 around [-0.00 -0.00 1.00] (reciprocal) or [0.26 -0.01 0.96] (direct)
;
####################################################################### 
# 
# 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-11
_database_code_depnum_ccdc_archive 'CCDC 2111998'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_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         'C37 H28 Cl2 N4 P2 Pd, C H Cl3'
_chemical_formula_sum            'C38 H29 Cl5 N4 P2 Pd'
_chemical_formula_weight         887.24
_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'
Pd Pd -0.9988 1.0072 '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                   11.0885(5)
_cell_length_b                   19.5981(10)
_cell_length_c                   17.1297(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.185(4)
_cell_angle_gamma                90
_cell_volume                     3663.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6944
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9650
_cell_measurement_theta_min      2.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85067
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17053
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.124
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.861
_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  66.50   0.50   16.00    --  -20.00   0.00-108.00  353
;
_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_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                7027
_reflns_number_total             10159
_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         0.806
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.136
_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     461
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.5965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3-C38 \\sim Cl3A-C38
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl3A, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H19, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H38A)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(H38)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C38(H38), C38(H38A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C25(H25), C4(H4), C23(H23), C21(H21), C37(H37),
 C24(H24), C15(H15), C31(H31), C11(H11), C36(H36), C13(H13), C22(H22), C10(H10),
  C19(H19), C33(H33), C12(H12), C16(H16), C28(H28), C27(H27), C30(H30),
 C35(H35), C34(H34), C17(H17), C29(H29), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41107(2) 0.49849(2) 0.84264(2) 0.01781(8) Uani 1 1 d . . . . .
P2 P 0.35367(8) 0.60811(5) 0.82945(5) 0.01741(19) Uani 1 1 d . . . . .
Cl1 Cl 0.47964(8) 0.38712(5) 0.82752(6) 0.0294(2) Uani 1 1 d . . . . .
P1 P 0.21795(8) 0.45917(5) 0.80072(5) 0.01829(19) Uani 1 1 d . . . . .
Cl2 Cl 0.60661(8) 0.53142(5) 0.90455(6) 0.0353(2) Uani 1 1 d . . . . .
Cl4 Cl 0.79335(12) 0.35485(8) 0.74975(8) 0.0589(4) Uani 1 1 d . . . . .
Cl5 Cl 0.75156(16) 0.49707(8) 0.71229(12) 0.0930(7) Uani 1 1 d . . . . .
Cl3 Cl 0.6758(13) 0.3928(5) 0.5982(4) 0.058(2) Uani 0.47(4) 1 d D U P A 1
N1 N 0.1229(3) 0.60119(14) 0.73151(17) 0.0187(6) Uani 1 1 d . . . . .
N4 N 0.4262(3) 0.59513(17) 0.6084(2) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.0620(3) 0.61110(17) 0.65687(18) 0.0274(7) Uani 1 1 d . . . . .
N3 N 0.1422(3) 0.63284(16) 0.61417(18) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.0237(3) 0.48829(18) 0.8826(2) 0.0217(8) Uani 1 1 d . . . . .
H2 H 0.043423 0.445834 0.908475 0.026 Uiso 1 1 calc R . . . .
C1 C 0.0919(3) 0.51087(17) 0.8261(2) 0.0182(7) Uani 1 1 d . . . . .
C3 C -0.0720(3) 0.5268(2) 0.9013(2) 0.0249(8) Uani 1 1 d . . . . .
H3 H -0.117162 0.510472 0.939758 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0582(3) 0.57390(18) 0.7901(2) 0.0206(7) Uani 1 1 d . . . . .
C5 C -0.0373(3) 0.61191(19) 0.8093(2) 0.0249(8) Uani 1 1 d . . . . .
H5 H -0.058283 0.654473 0.784011 0.030 Uiso 1 1 calc R . . . .
C20 C 0.1783(3) 0.44711(17) 0.6943(2) 0.0199(7) Uani 1 1 d . . . . .
C25 C 0.2702(4) 0.45236(19) 0.6484(2) 0.0262(8) Uani 1 1 d . . . . .
H25 H 0.352372 0.461670 0.672730 0.031 Uiso 1 1 calc R . . . .
C4 C -0.1020(3) 0.5880(2) 0.8652(2) 0.0272(8) Uani 1 1 d . . . . .
H4 H -0.167630 0.614159 0.878512 0.033 Uiso 1 1 calc R . . . .
C23 C 0.1216(4) 0.4295(2) 0.5309(2) 0.0367(10) Uani 1 1 d . . . . .
H23 H 0.102360 0.422386 0.475255 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3648(3) 0.65098(19) 0.6258(2) 0.0242(8) Uani 1 1 d . . . . .
C32 C 0.2742(3) 0.64306(18) 0.9038(2) 0.0210(7) Uani 1 1 d . . . . .
C21 C 0.0576(4) 0.4353(2) 0.6568(2) 0.0296(9) Uani 1 1 d . . . . .
H21 H -0.006147 0.434164 0.687268 0.036 Uiso 1 1 calc R . . . .
C7 C 0.2443(3) 0.61670(17) 0.7375(2) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.1948(3) 0.37911(17) 0.8495(2) 0.0214(8) Uani 1 1 d . . . . .
C37 C 0.2860(3) 0.60974(19) 0.9757(2) 0.0259(8) Uani 1 1 d . . . . .
H37 H 0.336180 0.570253 0.985114 0.031 Uiso 1 1 calc R . . . .
C8 C 0.2549(3) 0.63576(18) 0.6615(2) 0.0214(7) Uani 1 1 d . . . . .
C24 C 0.2401(4) 0.4438(2) 0.5664(2) 0.0381(10) Uani 1 1 d . . . . .
H24 H 0.301993 0.447905 0.534799 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2505(4) 0.3711(2) 0.9286(2) 0.0288(9) Uani 1 1 d . . . . .
H15 H 0.304790 0.405269 0.953483 0.035 Uiso 1 1 calc R . . . .
C31 C 0.4813(4) 0.73168(19) 0.8548(2) 0.0302(9) Uani 1 1 d . . . . .
H31 H 0.420757 0.744880 0.884766 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5019(4) 0.7262(2) 0.5758(2) 0.0356(10) Uani 1 1 d . . . . .
H11 H 0.527602 0.770818 0.564575 0.043 Uiso 1 1 calc R . . . .
C36 C 0.2245(4) 0.6339(2) 1.0346(2) 0.0366(10) Uani 1 1 d . . . . .
H36 H 0.232341 0.610979 1.084167 0.044 Uiso 1 1 calc R . . . .
C26 C 0.4754(3) 0.66813(18) 0.8198(2) 0.0225(8) Uani 1 1 d . . . . .
C13 C 0.5259(4) 0.6061(2) 0.5750(3) 0.0381(10) Uani 1 1 d . . . . .
H13 H 0.571891 0.567712 0.563250 0.046 Uiso 1 1 calc R . . . .
C22 C 0.0305(4) 0.4254(2) 0.5764(2) 0.0375(10) Uani 1 1 d . . . . .
H22 H -0.051355 0.415708 0.551706 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3999(4) 0.7165(2) 0.6114(2) 0.0299(9) Uani 1 1 d . . . . .
H10 H 0.355127 0.754530 0.625652 0.036 Uiso 1 1 calc R . . . .
C19 C 0.1180(3) 0.32808(18) 0.8125(2) 0.0275(9) Uani 1 1 d . . . . .
H19 H 0.080169 0.332333 0.758405 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2018(3) 0.70146(19) 0.8897(2) 0.0280(9) Uani 1 1 d . . . . .
H33 H 0.193716 0.724499 0.840205 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5644(4) 0.6700(2) 0.5572(3) 0.0392(11) Uani 1 1 d . . . . .
H12 H 0.633817 0.675051 0.532132 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2280(4) 0.3141(2) 0.9713(3) 0.0375(11) Uani 1 1 d . . . . .
H16 H 0.265128 0.309834 1.025519 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6571(3) 0.6954(2) 0.7668(3) 0.0369(11) Uani 1 1 d . . . . .
H28 H 0.716671 0.683241 0.735680 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5654(3) 0.6492(2) 0.7760(2) 0.0284(9) Uani 1 1 d . . . . .
H27 H 0.563764 0.605140 0.752745 0.034 Uiso 1 1 calc R . . . .
C30 C 0.5750(4) 0.7764(2) 0.8466(3) 0.0385(11) Uani 1 1 d . . . . .
H30 H 0.579199 0.819786 0.871700 0.046 Uiso 1 1 calc R . . . .
C35 C 0.1526(4) 0.6909(2) 1.0201(3) 0.0429(12) Uani 1 1 d . . . . .
H35 H 0.109484 0.707035 1.059681 0.052 Uiso 1 1 calc R . . . .
C34 C 0.1416(4) 0.7255(2) 0.9487(3) 0.0396(11) Uani 1 1 d . . . . .
H34 H 0.093074 0.765693 0.940186 0.047 Uiso 1 1 calc R . . . .
C17 C 0.1518(4) 0.2637(2) 0.9352(3) 0.0471(13) Uani 1 1 d . . . . .
H17 H 0.136378 0.224276 0.964247 0.057 Uiso 1 1 calc R . . . .
C29 C 0.6621(4) 0.7582(2) 0.8023(3) 0.0420(12) Uani 1 1 d . . . . .
H29 H 0.725708 0.789183 0.796371 0.050 Uiso 1 1 calc R . . . .
C18 C 0.0976(4) 0.2705(2) 0.8563(3) 0.0415(12) Uani 1 1 d . . . . .
H18 H 0.045482 0.235340 0.831527 0.050 Uiso 1 1 calc R . . . .
C38 C 0.6902(4) 0.4146(3) 0.7009(3) 0.0632(16) Uani 1 1 d D U . . .
H38 H 0.609390 0.411938 0.719006 0.076 Uiso 0.47(4) 1 calc R . P A 1
H38A H 0.619742 0.414645 0.730148 0.076 Uiso 0.53(4) 1 calc R . P A 2
Cl3A Cl 0.627(3) 0.4022(8) 0.6047(8) 0.099(5) Uani 0.53(4) 1 d D U 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
Pd1 P2 2.2406(9) . ?
Pd1 Cl1 2.3407(9) . ?
Pd1 P1 2.2697(9) . ?
Pd1 Cl2 2.3300(10) . ?
P2 C32 1.808(4) . ?
P2 C7 1.818(4) . ?
P2 C26 1.820(4) . ?
P1 C1 1.839(3) . ?
P1 C20 1.813(4) . ?
P1 C14 1.817(4) . ?
Cl4 C38 1.744(6) . ?
Cl5 C38 1.752(6) . ?
Cl3 C38 1.790(8) . ?
N1 N2 1.350(4) . ?
N1 C6 1.437(4) . ?
N1 C7 1.366(4) . ?
N4 C9 1.350(5) . ?
N4 C13 1.349(5) . ?
N2 N3 1.318(4) . ?
N3 C8 1.366(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.401(5) . ?
C2 C3 1.386(5) . ?
C1 C6 1.401(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(5) . ?
C6 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(5) . ?
C20 C25 1.397(5) . ?
C20 C21 1.398(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(5) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.376(6) . ?
C23 C22 1.382(6) . ?
C9 C8 1.487(5) . ?
C9 C10 1.377(5) . ?
C32 C37 1.378(5) . ?
C32 C33 1.394(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(5) . ?
C7 C8 1.379(5) . ?
C14 C15 1.396(5) . ?
C14 C19 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.398(5) . ?
C24 H24 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.379(5) . ?
C31 C30 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(5) . ?
C11 C12 1.370(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(6) . ?
C26 C27 1.400(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(6) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C12 H12 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(5) . ?
C28 C29 1.370(6) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.377(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(6) . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C29 H29 0.9500 . ?
C18 H18 0.9500 . ?
C38 H38 1.0000 . ?
C38 H38A 1.0000 . ?
C38 Cl3A 1.688(10) . ?

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 Pd1 Cl1 167.15(4) . . ?
P2 Pd1 P1 93.34(3) . . ?
P2 Pd1 Cl2 90.30(4) . . ?
P1 Pd1 Cl1 87.43(3) . . ?
P1 Pd1 Cl2 171.12(4) . . ?
Cl2 Pd1 Cl1 90.82(4) . . ?
C32 P2 Pd1 117.23(12) . . ?
C32 P2 C7 104.00(16) . . ?
C32 P2 C26 106.32(17) . . ?
C7 P2 Pd1 108.08(11) . . ?
C7 P2 C26 104.69(16) . . ?
C26 P2 Pd1 115.26(12) . . ?
C1 P1 Pd1 116.87(11) . . ?
C20 P1 Pd1 114.19(12) . . ?
C20 P1 C1 104.48(16) . . ?
C20 P1 C14 108.69(17) . . ?
C14 P1 Pd1 110.50(12) . . ?
C14 P1 C1 101.07(15) . . ?
N2 N1 C6 119.2(3) . . ?
N2 N1 C7 111.1(3) . . ?
C7 N1 C6 129.6(3) . . ?
C13 N4 C9 116.6(3) . . ?
N3 N2 N1 107.3(3) . . ?
N2 N3 C8 108.7(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.1(3) . . ?
C2 C1 P1 121.0(3) . . ?
C2 C1 C6 116.6(3) . . ?
C6 C1 P1 122.4(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C1 C6 N1 120.5(3) . . ?
C5 C6 N1 117.7(3) . . ?
C5 C6 C1 121.8(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C25 C20 P1 119.0(3) . . ?
C25 C20 C21 119.2(3) . . ?
C21 C20 P1 121.7(3) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
N4 C9 C8 114.2(3) . . ?
N4 C9 C10 123.2(4) . . ?
C10 C9 C8 122.6(3) . . ?
C37 C32 P2 117.9(3) . . ?
C37 C32 C33 120.4(3) . . ?
C33 C32 P2 121.7(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
N1 C7 P2 122.8(2) . . ?
N1 C7 C8 103.7(3) . . ?
C8 C7 P2 133.4(3) . . ?
C15 C14 P1 118.0(3) . . ?
C19 C14 P1 122.4(3) . . ?
C19 C14 C15 119.4(4) . . ?
C32 C37 H37 119.9 . . ?
C32 C37 C36 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
N3 C8 C9 119.6(3) . . ?
N3 C8 C7 109.1(3) . . ?
C7 C8 C9 131.0(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C26 C31 H31 119.8 . . ?
C26 C31 C30 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C12 C11 C10 118.5(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C31 C26 P2 121.6(3) . . ?
C31 C26 C27 119.3(3) . . ?
C27 C26 P2 119.2(3) . . ?
N4 C13 H13 118.3 . . ?
N4 C13 C12 123.3(4) . . ?
C12 C13 H13 118.3 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C14 C19 H19 120.7 . . ?
C14 C19 C18 118.7(4) . . ?
C18 C19 H19 120.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C36 C35 H35 119.4 . . ?
C36 C35 C34 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
Cl4 C38 Cl5 110.9(3) . . ?
Cl4 C38 Cl3 104.4(5) . . ?
Cl4 C38 H38 111.4 . . ?
Cl4 C38 H38A 105.4 . . ?
Cl5 C38 Cl3 107.2(4) . . ?
Cl5 C38 H38 111.4 . . ?
Cl5 C38 H38A 105.4 . . ?
Cl3 C38 H38 111.4 . . ?
Cl3A C38 Cl4 119.7(11) . . ?
Cl3A C38 Cl5 109.1(4) . . ?
Cl3A C38 H38A 105.4 . . ?

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
Pd1 P2 C32 C37 19.9(3) . . . . ?
Pd1 P2 C32 C33 -159.5(3) . . . . ?
Pd1 P2 C7 N1 81.7(3) . . . . ?
Pd1 P2 C7 C8 -95.9(4) . . . . ?
Pd1 P2 C26 C31 -142.1(3) . . . . ?
Pd1 P2 C26 C27 37.7(3) . . . . ?
Pd1 P1 C1 C2 -109.1(3) . . . . ?
Pd1 P1 C1 C6 71.5(3) . . . . ?
Pd1 P1 C20 C25 9.4(3) . . . . ?
Pd1 P1 C20 C21 -168.1(3) . . . . ?
Pd1 P1 C14 C15 36.6(3) . . . . ?
Pd1 P1 C14 C19 -147.6(3) . . . . ?
P2 C32 C37 C36 -178.7(3) . . . . ?
P2 C32 C33 C34 179.2(3) . . . . ?
P2 C7 C8 N3 179.4(3) . . . . ?
P2 C7 C8 C9 5.9(6) . . . . ?
P2 C26 C27 C28 178.5(3) . . . . ?
P1 C1 C6 N1 -0.6(5) . . . . ?
P1 C1 C6 C5 179.5(3) . . . . ?
P1 C20 C25 C24 -179.4(3) . . . . ?
P1 C20 C21 C22 -179.1(3) . . . . ?
P1 C14 C15 C16 174.2(3) . . . . ?
P1 C14 C19 C18 -174.8(3) . . . . ?
N1 N2 N3 C8 0.9(4) . . . . ?
N1 C6 C5 C4 -179.9(3) . . . . ?
N1 C7 C8 N3 1.5(4) . . . . ?
N1 C7 C8 C9 -172.1(4) . . . . ?
N4 C9 C8 N3 -95.5(4) . . . . ?
N4 C9 C8 C7 77.5(5) . . . . ?
N4 C9 C10 C11 1.4(6) . . . . ?
N4 C13 C12 C11 2.0(7) . . . . ?
N2 N1 C6 C1 117.3(4) . . . . ?
N2 N1 C6 C5 -62.7(4) . . . . ?
N2 N1 C7 P2 -179.2(2) . . . . ?
N2 N1 C7 C8 -0.9(4) . . . . ?
N2 N3 C8 C9 172.8(3) . . . . ?
N2 N3 C8 C7 -1.6(4) . . . . ?
C2 C1 C6 N1 -180.0(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C1 P1 C20 C25 138.2(3) . . . . ?
C1 P1 C20 C21 -39.3(3) . . . . ?
C1 P1 C14 C15 -87.8(3) . . . . ?
C1 P1 C14 C19 88.0(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C6 C5 C4 0.0(6) . . . . ?
C3 C2 C1 P1 -179.4(3) . . . . ?
C3 C2 C1 C6 0.0(5) . . . . ?
C6 N1 N2 N3 -176.8(3) . . . . ?
C6 N1 C7 P2 -2.8(5) . . . . ?
C6 N1 C7 C8 175.5(3) . . . . ?
C6 C5 C4 C3 -0.1(6) . . . . ?
C20 P1 C1 C2 123.6(3) . . . . ?
C20 P1 C1 C6 -55.8(3) . . . . ?
C20 P1 C14 C15 162.6(3) . . . . ?
C20 P1 C14 C19 -21.6(3) . . . . ?
C20 C25 C24 C23 -0.8(6) . . . . ?
C20 C21 C22 C23 -2.4(6) . . . . ?
C25 C20 C21 C22 3.4(6) . . . . ?
C9 N4 C13 C12 -1.4(6) . . . . ?
C32 P2 C7 N1 -43.6(3) . . . . ?
C32 P2 C7 C8 138.8(4) . . . . ?
C32 P2 C26 C31 -10.4(4) . . . . ?
C32 P2 C26 C27 169.4(3) . . . . ?
C32 C37 C36 C35 -0.1(6) . . . . ?
C32 C33 C34 C35 -1.0(6) . . . . ?
C21 C20 C25 C24 -1.8(6) . . . . ?
C7 P2 C32 C37 139.1(3) . . . . ?
C7 P2 C32 C33 -40.3(3) . . . . ?
C7 P2 C26 C31 99.3(3) . . . . ?
C7 P2 C26 C27 -80.9(3) . . . . ?
C7 N1 N2 N3 0.0(4) . . . . ?
C7 N1 C6 C1 -58.8(5) . . . . ?
C7 N1 C6 C5 121.2(4) . . . . ?
C14 P1 C1 C2 10.8(3) . . . . ?
C14 P1 C1 C6 -168.6(3) . . . . ?
C14 P1 C20 C25 -114.5(3) . . . . ?
C14 P1 C20 C21 68.0(3) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C14 C19 C18 C17 0.2(6) . . . . ?
C37 C32 C33 C34 -0.1(6) . . . . ?
C37 C36 C35 C34 -1.1(6) . . . . ?
C8 C9 C10 C11 -178.2(4) . . . . ?
C24 C23 C22 C21 -0.3(7) . . . . ?
C15 C14 C19 C18 0.9(5) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C31 C26 C27 C28 -1.7(6) . . . . ?
C31 C30 C29 C28 -0.7(7) . . . . ?
C36 C35 C34 C33 1.6(7) . . . . ?
C26 P2 C32 C37 -110.7(3) . . . . ?
C26 P2 C32 C33 69.9(3) . . . . ?
C26 P2 C7 N1 -155.0(3) . . . . ?
C26 P2 C7 C8 27.4(4) . . . . ?
C26 C31 C30 C29 1.1(6) . . . . ?
C13 N4 C9 C8 179.2(4) . . . . ?
C13 N4 C9 C10 -0.3(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C10 C9 C8 N3 84.1(5) . . . . ?
C10 C9 C8 C7 -103.0(5) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C19 C14 C15 C16 -1.8(5) . . . . ?
C33 C32 C37 C36 0.7(6) . . . . ?
C12 C11 C10 C9 -0.7(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C30 C31 C26 P2 180.0(3) . . . . ?
C30 C31 C26 C27 0.1(6) . . . . ?
C29 C28 C27 C26 2.1(6) . . . . ?

_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-14
_database_code_depnum_ccdc_archive 'CCDC 2112001'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_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         'C38 H30 Cl4 N4 P2 Pt'
_chemical_formula_sum            'C38 H30 Cl4 N4 P2 Pt'
_chemical_formula_weight         941.49
_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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9893(2)
_cell_length_b                   19.7815(4)
_cell_length_c                   17.1355(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.659(2)
_cell_angle_gamma                90
_cell_volume                     3660.71(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13850
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2480
_cell_measurement_theta_min      2.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65914
_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    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27118
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.157
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.898
_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   0.00-180.00  360
  2  ω    -69.00  19.00   0.50    8.00    --  -20.00 -72.00  36.00  176
  3  ω    -40.00 -19.00   0.50    8.00    --  -20.00 -72.00 108.00   42
;
_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_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                8400
_reflns_number_total             10604
_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         2.454
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.057
_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)+(0.0355P)²+6.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C12-C11 \\sim C12-C11A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
 C12-C10 \\sim C12-C10A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C38-Cl4 \\sim C38-Cl4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11A) = Uanis(C10A) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(C9A)
4. Rigid body (RIGU) restrains
 C9A, C10A, C11A, C11, C10, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H38C)=Sof(H38D)=Sof(Cl4A)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(Cl4)=FVAR(1)
 Fixed Sof: H12(0.6) H12A(0.4) C11(0.6) H11(0.6) C9(0.6) H9(0.6) C10(0.6)
 H10(0.6) C9A(0.4) H9A(0.4) C10A(0.4) H10A(0.4) C11A(0.4) H11A(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C38(H38C,H38D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C19(H19), C15(H15), C16(H16), C23(H23), C22(H22), C29(H29), C27(H27),
 C21(H21), C25(H25), C31(H31), C28(H28), C3(H3), C4(H4), C17(H17), C30(H30),
 C33(H33), C18(H18), C24(H24), C37(H37), C36(H36), C35(H35), C34(H34), C13(H13),
  C12(H12), C12(H12A), C11(H11), C9(H9), C10(H10), C9A(H9A), C11A(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.09785(2) 0.49923(2) 0.15550(2) 0.01526(4) Uani 1 1 d . . . . .
Cl1 Cl -0.10192(8) 0.53152(5) 0.09474(6) 0.02887(18) Uani 1 1 d . . . . .
P1 P 0.28893(7) 0.45878(4) 0.19858(5) 0.01530(15) Uani 1 1 d . . . . .
P2 P 0.15726(7) 0.60669(4) 0.17319(5) 0.01621(15) Uani 1 1 d . . . . .
Cl2 Cl 0.02236(8) 0.38896(4) 0.16012(6) 0.02940(19) Uani 1 1 d . . . . .
N2 N 0.4569(3) 0.60824(16) 0.34397(17) 0.0255(6) Uani 1 1 d . . . . .
N3 N 0.3790(3) 0.62899(16) 0.38755(17) 0.0288(7) Uani 1 1 d . . . . .
N1 N 0.3920(2) 0.59880(13) 0.26955(16) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.5475(3) 0.60956(15) 0.19614(18) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.6097(3) 0.5864(2) 0.1413(2) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.676939 0.612393 0.129889 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4503(3) 0.44213(19) 0.3448(2) 0.0267(7) Uani 1 1 d . . . . .
H19 H 0.515801 0.448463 0.316328 0.032 Uiso 1 1 calc R . . . .
C15 C 0.2329(3) 0.43769(17) 0.3474(2) 0.0225(7) Uani 1 1 d . . . . .
H15 H 0.149174 0.440464 0.320719 0.027 Uiso 1 1 calc R . . . .
C1 C 0.4540(3) 0.57147(16) 0.21006(18) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.2599(4) 0.4254(2) 0.4285(2) 0.0304(8) Uani 1 1 d . . . . .
H16 H 0.194532 0.419804 0.457206 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3527(4) 0.2578(2) 0.0782(3) 0.0406(11) Uani 1 1 d . . . . .
H23 H 0.366746 0.216686 0.052543 0.049 Uiso 1 1 calc R . . . .
C22 C 0.4017(4) 0.26656(19) 0.1579(3) 0.0359(9) Uani 1 1 d . . . . .
H22 H 0.448022 0.231297 0.187182 0.043 Uiso 1 1 calc R . . . .
C2 C 0.4172(3) 0.50986(15) 0.17463(19) 0.0160(6) Uani 1 1 d . . . . .
C29 C 0.3556(4) 0.6953(3) -0.0154(3) 0.0448(12) Uani 1 1 d . . . . .
H29 H 0.397139 0.712801 -0.054965 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3112(3) 0.7003(2) 0.1160(2) 0.0309(8) Uani 1 1 d . . . . .
H27 H 0.321405 0.721246 0.166668 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3829(3) 0.32714(18) 0.1952(2) 0.0266(7) Uani 1 1 d . . . . .
H21 H 0.417970 0.333707 0.249605 0.032 Uiso 1 1 calc R . . . .
C7 C 0.2630(3) 0.63332(17) 0.3426(2) 0.0234(7) Uani 1 1 d . . . . .
C25 C 0.2629(4) 0.36855(19) 0.0727(2) 0.0265(7) Uani 1 1 d . . . . .
H25 H 0.214743 0.403288 0.043672 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2211(3) 0.61290(19) 0.0257(2) 0.0255(7) Uani 1 1 d . . . . .
H31 H 0.169321 0.574301 0.014548 0.031 Uiso 1 1 calc R . . . .
C26 C 0.2370(3) 0.64347(16) 0.10031(19) 0.0194(6) Uani 1 1 d . . . . .
C14 C 0.3280(3) 0.44592(16) 0.30529(18) 0.0177(6) Uani 1 1 d . . . . .
C28 C 0.3706(4) 0.7267(2) 0.0582(3) 0.0438(11) Uani 1 1 d . . . . .
H28 H 0.421053 0.765814 0.068774 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4840(3) 0.48787(17) 0.1178(2) 0.0225(7) Uani 1 1 d . . . . .
H3 H 0.463233 0.446299 0.090803 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5805(3) 0.5266(2) 0.1006(2) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.625964 0.512285 0.061467 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3806(4) 0.42121(19) 0.4674(2) 0.0320(9) Uani 1 1 d . . . . .
H17 H 0.398383 0.412869 0.522907 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2697(3) 0.61455(15) 0.26527(18) 0.0179(6) Uani 1 1 d . . . . .
C30 C 0.2809(4) 0.6390(2) -0.0318(2) 0.0382(10) Uani 1 1 d . . . . .
H30 H 0.270668 0.618238 -0.082557 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0348(3) 0.66490(17) 0.1861(2) 0.0219(7) Uani 1 1 d . . . . .
C33 C 0.0284(4) 0.72890(19) 0.1528(2) 0.0329(8) Uani 1 1 d . . . . .
H33 H 0.088884 0.742930 0.123117 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4770(4) 0.4291(2) 0.4258(2) 0.0326(8) Uani 1 1 d . . . . .
H18 H 0.560542 0.425686 0.452629 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3125(3) 0.37825(16) 0.1525(2) 0.0192(6) Uani 1 1 d . . . . .
C24 C 0.2828(4) 0.3091(2) 0.0353(2) 0.0364(9) Uani 1 1 d . . . . .
H24 H 0.249172 0.302925 -0.019413 0.044 Uiso 1 1 calc R . . . .
C37 C -0.0554(4) 0.6448(2) 0.2278(2) 0.0327(9) Uani 1 1 d . . . . .
H37 H -0.053154 0.600546 0.249717 0.039 Uiso 1 1 calc R . . . .
C36 C -0.1492(4) 0.6892(2) 0.2377(3) 0.0419(11) Uani 1 1 d . . . . .
H36 H -0.210460 0.675496 0.266936 0.050 Uiso 1 1 calc R . . . .
C35 C -0.1535(4) 0.7527(3) 0.2054(3) 0.0490(12) Uani 1 1 d . . . . .
H35 H -0.217373 0.783081 0.212614 0.059 Uiso 1 1 calc R . . . .
C34 C -0.0662(5) 0.7724(2) 0.1628(3) 0.0511(12) Uani 1 1 d . . . . .
H34 H -0.070434 0.816233 0.139821 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1565(4) 0.64970(19) 0.3806(2) 0.0315(9) Uani 1 1 d D . . . .
C13 C 0.1119(4) 0.71408(18) 0.3861(2) 0.0267(7) Uani 1 1 d . . . . .
H13 H 0.149250 0.750682 0.363447 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0137(4) 0.7264(2) 0.4240(2) 0.0345(9) Uani 1 1 d D . . . .
H12 H -0.006501 0.771528 0.435789 0.041 Uiso 0.6 1 calc R . P A 1
H12A H -0.032554 0.767166 0.415018 0.041 Uiso 0.4 1 calc R . P B 2
C11 C -0.0566(8) 0.6721(3) 0.4453(5) 0.0395(10) Uani 0.6 1 d D U P C 1
H11 H -0.127098 0.680683 0.468586 0.047 Uiso 0.6 1 calc R . P C 1
C9 C 0.0812(7) 0.5945(4) 0.3982(5) 0.0395(10) Uani 0.6 1 d D U P C 1
H9 H 0.102435 0.549557 0.386570 0.047 Uiso 0.6 1 calc R . P C 1
C10 C -0.0227(7) 0.6062(3) 0.4320(4) 0.0395(10) Uani 0.6 1 d D U P C 1
H10 H -0.069866 0.569349 0.445886 0.047 Uiso 0.6 1 calc R . P C 1
C9A C 0.1362(11) 0.6027(5) 0.4393(7) 0.0395(10) Uani 0.4 1 d D U P C 2
H9A H 0.185609 0.563148 0.449813 0.047 Uiso 0.4 1 calc R . P C 2
C10A C 0.0419(11) 0.6162(5) 0.4808(7) 0.0395(10) Uani 0.4 1 d D U P C 2
H10A H -0.012(10) 0.570(7) 0.503(6) 0.047 Uiso 0.4 1 d R . P D 2
C11A C -0.0146(12) 0.6788(5) 0.4743(7) 0.0395(10) Uani 0.4 1 d D U P C 2
H11A H -0.074889 0.688689 0.505893 0.047 Uiso 0.4 1 calc R . P C 2
Cl3 Cl 0.70330(14) 0.36391(9) 0.25024(9) 0.0686(4) Uani 1 1 d . . . . .
C38 C 0.8144(6) 0.4279(5) 0.2849(4) 0.132(4) Uani 1 1 d D U . . .
H38A H 0.873403 0.409126 0.330455 0.159 Uiso 0.626(4) 1 calc R . P E 1
H38B H 0.861776 0.437037 0.242186 0.159 Uiso 0.626(4) 1 calc R . P E 1
H38C H 0.776169 0.473348 0.281402 0.159 Uiso 0.374(4) 1 calc R . P E 2
H38D H 0.883543 0.427577 0.255148 0.159 Uiso 0.374(4) 1 calc R . P E 2
Cl4 Cl 0.7634(3) 0.50167(13) 0.3131(3) 0.1157(18) Uani 0.626(4) 1 d D . P E 1
Cl4A Cl 0.8672(5) 0.4007(2) 0.3914(2) 0.086(2) Uani 0.374(4) 1 d D . P E 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
Pt1 Cl1 2.3379(8) . ?
Pt1 P1 2.2408(8) . ?
Pt1 P2 2.2279(8) . ?
Pt1 Cl2 2.3404(8) . ?
P1 C2 1.841(3) . ?
P1 C14 1.817(3) . ?
P1 C20 1.818(3) . ?
P2 C26 1.806(3) . ?
P2 C6 1.822(3) . ?
P2 C32 1.816(3) . ?
N2 N3 1.302(4) . ?
N2 N1 1.354(4) . ?
N3 C7 1.365(5) . ?
N1 C1 1.433(4) . ?
N1 C6 1.369(4) . ?
N4 C5 1.341(5) . ?
N4 C1 1.331(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C14 1.391(5) . ?
C19 C18 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C14 1.384(4) . ?
C1 C2 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(6) . ?
C23 C24 1.397(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.391(5) . ?
C2 C3 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(7) . ?
C29 C30 1.382(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(5) . ?
C27 C28 1.386(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(5) . ?
C7 C6 1.391(4) . ?
C7 C8 1.477(5) . ?
C25 H25 0.9500 . ?
C25 C20 1.388(5) . ?
C25 C24 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.395(5) . ?
C31 C30 1.382(5) . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C30 H30 0.9500 . ?
C32 C33 1.385(5) . ?
C32 C37 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.365(7) . ?
C34 H34 0.9500 . ?
C8 C13 1.374(5) . ?
C8 C9 1.435(8) . ?
C8 C9A 1.417(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 H12A 0.9500 . ?
C12 C11 1.410(8) . ?
C12 C11A 1.351(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(8) . ?
C10 H10 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.387(11) . ?
C10A H10A 1.18(12) . ?
C10A C11A 1.382(12) . ?
C10A Cl4A 2.258(12) 3_666 ?
C11A H11A 0.9500 . ?
Cl3 C38 1.782(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 Cl4 1.667(9) . ?
C38 Cl4A 1.887(8) . ?

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 Pt1 Cl2 87.72(3) . . ?
P1 Pt1 Cl1 171.81(3) . . ?
P1 Pt1 Cl2 88.42(3) . . ?
P2 Pt1 Cl1 91.57(3) . . ?
P2 Pt1 P1 93.60(3) . . ?
P2 Pt1 Cl2 168.97(3) . . ?
C2 P1 Pt1 116.10(10) . . ?
C14 P1 Pt1 114.46(11) . . ?
C14 P1 C2 104.66(15) . . ?
C14 P1 C20 106.76(15) . . ?
C20 P1 Pt1 111.72(11) . . ?
C20 P1 C2 101.97(14) . . ?
C26 P2 Pt1 117.24(11) . . ?
C26 P2 C6 103.11(15) . . ?
C26 P2 C32 107.10(15) . . ?
C6 P2 Pt1 109.51(10) . . ?
C32 P2 Pt1 114.61(11) . . ?
C32 P2 C6 103.86(15) . . ?
N3 N2 N1 107.2(3) . . ?
N2 N3 C7 109.9(3) . . ?
N2 N1 C1 119.0(3) . . ?
N2 N1 C6 111.1(3) . . ?
C6 N1 C1 129.8(3) . . ?
C1 N4 C5 116.3(3) . . ?
N4 C5 H5 118.4 . . ?
N4 C5 C4 123.1(3) . . ?
C4 C5 H5 118.4 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
N4 C1 N1 113.5(3) . . ?
N4 C1 C2 126.2(3) . . ?
C2 C1 N1 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C1 C2 P1 123.9(2) . . ?
C1 C2 C3 115.6(3) . . ?
C3 C2 P1 120.6(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
N3 C7 C6 108.2(3) . . ?
N3 C7 C8 119.9(3) . . ?
C6 C7 C8 131.6(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C26 119.7(4) . . ?
C27 C26 P2 122.4(3) . . ?
C27 C26 C31 119.9(3) . . ?
C31 C26 P2 117.7(3) . . ?
C19 C14 P1 121.7(2) . . ?
C15 C14 P1 118.7(2) . . ?
C15 C14 C19 119.6(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
N1 C6 P2 121.9(2) . . ?
N1 C6 C7 103.5(3) . . ?
C7 C6 P2 134.5(3) . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C33 C32 P2 120.8(3) . . ?
C37 C32 P2 119.9(3) . . ?
C37 C32 C33 119.3(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C21 C20 P1 121.1(3) . . ?
C25 C20 P1 119.2(3) . . ?
C25 C20 C21 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C13 C8 C7 123.7(3) . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 C9A 117.1(5) . . ?
C9 C8 C7 117.4(4) . . ?
C9A C8 C7 114.2(5) . . ?
C8 C13 H13 119.5 . . ?
C8 C13 C12 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 H12A 121.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C11A C12 C13 118.0(6) . . ?
C11A C12 H12A 121.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C8 C9A H9A 121.0 . . ?
C10A C9A C8 117.9(8) . . ?
C10A C9A H9A 121.0 . . ?
C9A C10A H10A 119(6) . . ?
C9A C10A Cl4A 103.4(8) . 3_666 ?
C11A C10A C9A 119.9(9) . . ?
C11A C10A H10A 118(6) . . ?
C11A C10A Cl4A 108.8(8) . 3_666 ?
Cl4A C10A H10A 74(5) 3_666 . ?
C12 C11A C10A 121.6(9) . . ?
C12 C11A H11A 119.2 . . ?
C10A C11A H11A 119.2 . . ?
Cl3 C38 H38A 107.8 . . ?
Cl3 C38 H38B 107.8 . . ?
Cl3 C38 H38C 111.6 . . ?
Cl3 C38 H38D 111.6 . . ?
Cl3 C38 Cl4A 100.9(5) . . ?
H38A C38 H38B 107.1 . . ?
H38C C38 H38D 109.4 . . ?
Cl4 C38 Cl3 118.2(4) . . ?
Cl4 C38 H38A 107.8 . . ?
Cl4 C38 H38B 107.8 . . ?
Cl4A C38 H38C 111.6 . . ?
Cl4A C38 H38D 111.6 . . ?
C38 Cl4A C10A 169.0(5) . 3_666 ?

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
Pt1 P1 C2 C1 71.6(3) . . . . ?
Pt1 P1 C2 C3 -108.1(3) . . . . ?
Pt1 P1 C14 C19 -159.3(3) . . . . ?
Pt1 P1 C14 C15 22.7(3) . . . . ?
Pt1 P1 C20 C21 -143.0(2) . . . . ?
Pt1 P1 C20 C25 39.2(3) . . . . ?
Pt1 P2 C26 C27 -159.3(3) . . . . ?
Pt1 P2 C26 C31 21.1(3) . . . . ?
Pt1 P2 C6 N1 80.9(3) . . . . ?
Pt1 P2 C6 C7 -97.2(3) . . . . ?
Pt1 P2 C32 C33 -141.5(3) . . . . ?
Pt1 P2 C32 C37 36.7(3) . . . . ?
P1 C2 C3 C4 -179.7(3) . . . . ?
P2 C32 C33 C34 179.5(3) . . . . ?
P2 C32 C37 C36 -179.9(3) . . . . ?
N2 N3 C7 C6 -0.7(4) . . . . ?
N2 N3 C7 C8 174.3(3) . . . . ?
N2 N1 C1 N4 -60.7(4) . . . . ?
N2 N1 C1 C2 117.5(3) . . . . ?
N2 N1 C6 P2 -179.6(2) . . . . ?
N2 N1 C6 C7 -1.0(3) . . . . ?
N3 N2 N1 C1 -175.9(3) . . . . ?
N3 N2 N1 C6 0.6(4) . . . . ?
N3 C7 C6 P2 179.3(3) . . . . ?
N3 C7 C6 N1 1.0(4) . . . . ?
N3 C7 C8 C13 94.0(5) . . . . ?
N3 C7 C8 C9 -98.9(6) . . . . ?
N3 C7 C8 C9A -60.2(7) . . . . ?
N1 N2 N3 C7 0.1(4) . . . . ?
N1 C1 C2 P1 0.5(4) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N4 C5 C4 C3 -1.1(6) . . . . ?
N4 C1 C2 P1 178.5(3) . . . . ?
N4 C1 C2 C3 -1.8(5) . . . . ?
C5 N4 C1 N1 179.6(3) . . . . ?
C5 N4 C1 C2 1.6(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C1 N1 C6 P2 -3.6(5) . . . . ?
C1 N1 C6 C7 175.0(3) . . . . ?
C1 N4 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C16 C15 C14 P1 177.7(3) . . . . ?
C16 C15 C14 C19 -0.3(5) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C23 C22 C21 C20 1.4(5) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C22 C21 C20 P1 -178.6(3) . . . . ?
C22 C21 C20 C25 -0.8(5) . . . . ?
C2 P1 C14 C19 -31.1(3) . . . . ?
C2 P1 C14 C15 150.9(3) . . . . ?
C2 P1 C20 C21 92.3(3) . . . . ?
C2 P1 C20 C25 -85.5(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C7 C8 C13 C12 -178.5(4) . . . . ?
C7 C8 C9 C10 -178.3(6) . . . . ?
C7 C8 C9A C10A 176.7(9) . . . . ?
C26 P2 C6 N1 -44.6(3) . . . . ?
C26 P2 C6 C7 137.3(3) . . . . ?
C26 P2 C32 C33 -9.7(3) . . . . ?
C26 P2 C32 C37 168.6(3) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C26 C31 C30 C29 -0.3(6) . . . . ?
C14 P1 C2 C1 -55.6(3) . . . . ?
C14 P1 C2 C3 124.7(3) . . . . ?
C14 P1 C20 C21 -17.2(3) . . . . ?
C14 P1 C20 C25 165.0(3) . . . . ?
C14 C19 C18 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C28 C27 C26 P2 180.0(3) . . . . ?
C28 C27 C26 C31 -0.5(6) . . . . ?
C6 P2 C26 C27 -39.0(3) . . . . ?
C6 P2 C26 C31 141.5(3) . . . . ?
C6 P2 C32 C33 99.0(3) . . . . ?
C6 P2 C32 C37 -82.7(3) . . . . ?
C6 N1 C1 N4 123.6(3) . . . . ?
C6 N1 C1 C2 -58.2(5) . . . . ?
C6 C7 C8 C13 -92.4(5) . . . . ?
C6 C7 C8 C9 74.7(6) . . . . ?
C6 C7 C8 C9A 113.4(7) . . . . ?
C30 C29 C28 C27 1.0(7) . . . . ?
C30 C31 C26 P2 -179.6(3) . . . . ?
C30 C31 C26 C27 0.9(5) . . . . ?
C32 P2 C26 C27 70.3(3) . . . . ?
C32 P2 C26 C31 -109.3(3) . . . . ?
C32 P2 C6 N1 -156.2(3) . . . . ?
C32 P2 C6 C7 25.6(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C32 C37 C36 C35 0.8(6) . . . . ?
C33 C32 C37 C36 -1.7(6) . . . . ?
C18 C19 C14 P1 -177.0(3) . . . . ?
C18 C19 C14 C15 1.0(5) . . . . ?
C20 P1 C2 C1 -166.7(3) . . . . ?
C20 P1 C2 C3 13.6(3) . . . . ?
C20 P1 C14 C19 76.6(3) . . . . ?
C20 P1 C14 C15 -101.5(3) . . . . ?
C20 C25 C24 C23 0.5(6) . . . . ?
C24 C23 C22 C21 -1.1(6) . . . . ?
C24 C25 C20 P1 177.7(3) . . . . ?
C24 C25 C20 C21 -0.2(5) . . . . ?
C37 C32 C33 C34 1.3(6) . . . . ?
C37 C36 C35 C34 0.5(7) . . . . ?
C36 C35 C34 C33 -1.0(8) . . . . ?
C8 C7 C6 P2 5.2(6) . . . . ?
C8 C7 C6 N1 -173.2(3) . . . . ?
C8 C13 C12 C11 -11.4(7) . . . . ?
C8 C13 C12 C11A 18.5(9) . . . . ?
C8 C9 C10 C11 3.1(12) . . . . ?
C8 C9A C10A C11A -10.9(19) . . . . ?
C8 C9A C10A Cl4A -132.2(9) . . . 3_666 ?
C13 C8 C9 C10 -10.4(10) . . . . ?
C13 C8 C9A C10A 20.7(14) . . . . ?
C13 C12 C11 C10 3.6(10) . . . . ?
C13 C12 C11A C10A -7.8(16) . . . . ?
C12 C11 C10 C9 0.3(12) . . . . ?
C9 C8 C13 C12 14.4(7) . . . . ?
C9A C8 C13 C12 -25.0(8) . . . . ?
C9A C10A C11A C12 5(2) . . . . ?
Cl3 C38 Cl4A C10A 171.7(19) . . . 3_666 ?
Cl4A C10A C11A C12 123.1(10) 3_666 . . . ?

_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-12
_database_code_depnum_ccdc_archive 'CCDC 2111999'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_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         'C37 H28 Cl2 N4 P2 Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H32 Cl6 N4 P2 Pt'
_chemical_formula_weight         1026.41
_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'
Pt Pt -1.7033 8.3905 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.8778(9)
_cell_length_b                   12.5511(5)
_cell_length_c                   30.0950(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.548(5)
_cell_angle_gamma                90
_cell_volume                     7738.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19129
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1370
_cell_measurement_theta_min      2.0300
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66083
_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    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            42720
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.208
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.879
_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  44.00   0.50   16.00    --  -20.00   0.00  36.00  308
  2  ω    -49.00  70.00   0.50   16.00    --  -20.00  72.00-108.00  238
  3  ω    -92.50  19.00   0.50   16.00    --  -20.00 -72.00 108.00  223
  4  ω    -59.00 -15.00   0.50   16.00    --  -20.00  72.00 -36.00   88
;
_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_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                8402
_reflns_number_total             11051
_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         1.814
_refine_diff_density_min         -2.756
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         11051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.038
_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)+(0.0349P)²+82.9282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C33(H33), C25(H25), C10(H10), C21(H21), C16(H16),
 C28(H28), C36(H36), C27(H27), C11(H11), C22(H22), C13(H13), C5(H5), C34(H34),
 C24(H24), C35(H35), C29(H29), C18(H18), C12(H12), C3(H3), C4(H4), C31(H31),
 C37(H37), C19(H19), C30(H30), C6(H6), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.48506(2) 0.60943(2) 0.61858(2) 0.01410(6) Uani 1 1 d . . . . .
Cl1 Cl 0.45524(6) 0.76754(11) 0.57432(5) 0.0196(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37668(6) 0.60436(12) 0.61712(5) 0.0210(3) Uani 1 1 d . . . . .
P1 P 0.59124(6) 0.63137(11) 0.62900(5) 0.0146(3) Uani 1 1 d . . . . .
P2 P 0.49659(6) 0.44622(12) 0.65122(5) 0.0149(3) Uani 1 1 d . . . . .
Cl3 Cl 0.66128(9) 0.15478(15) 0.73528(7) 0.0403(4) Uani 1 1 d . . . . .
Cl6 Cl 0.18801(8) 0.83826(16) 0.52638(6) 0.0401(4) Uani 1 1 d . . . . .
Cl4 Cl 0.66840(9) -0.05986(15) 0.77445(6) 0.0383(4) Uani 1 1 d . . . . .
Cl5 Cl 0.30121(10) 0.9188(3) 0.60286(11) 0.0880(11) Uani 1 1 d . . . . .
N3 N 0.6390(2) 0.2707(4) 0.63013(17) 0.0198(10) Uani 1 1 d . . . . .
N2 N 0.6718(2) 0.3433(4) 0.66073(17) 0.0187(10) Uani 1 1 d . . . . .
N4 N 0.4896(2) 0.1520(4) 0.60840(17) 0.0215(10) Uani 1 1 d . . . . .
C15 C 0.5813(3) 0.5031(5) 0.55149(19) 0.0187(11) Uani 1 1 d . . . . .
H15 H 0.535616 0.504356 0.545046 0.022 Uiso 1 1 calc R . . . .
C23 C 0.6405(3) 0.9834(5) 0.6125(2) 0.0266(14) Uani 1 1 d . . . . .
H23 H 0.650093 1.056193 0.609261 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6133(3) 0.7696(5) 0.6225(2) 0.0191(11) Uani 1 1 d . . . . .
C33 C 0.5298(3) 0.3431(5) 0.73819(19) 0.0207(12) Uani 1 1 d . . . . .
H33 H 0.533799 0.281053 0.721331 0.025 Uiso 1 1 calc R . . . .
N1 N 0.6279(2) 0.4041(4) 0.67094(15) 0.0162(9) Uani 1 1 d . . . . .
C32 C 0.5106(3) 0.4391(5) 0.71428(19) 0.0180(11) Uani 1 1 d . . . . .
C25 C 0.5902(3) 0.8485(5) 0.6457(2) 0.0225(12) Uani 1 1 d . . . . .
H25 H 0.565312 0.829542 0.664766 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5238(3) 0.1985(5) 0.54283(19) 0.0207(12) Uani 1 1 d . . . . .
H10 H 0.551573 0.239489 0.531295 0.025 Uiso 1 1 calc R . . . .
C21 C 0.6489(3) 0.7979(5) 0.5944(2) 0.0209(12) Uani 1 1 d . . . . .
H21 H 0.664060 0.744343 0.578548 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6063(3) 0.4494(5) 0.5210(2) 0.0273(14) Uani 1 1 d . . . . .
H16 H 0.577612 0.413190 0.494074 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3391(3) 0.2445(6) 0.6164(2) 0.0318(15) Uani 1 1 d . . . . .
H28 H 0.316603 0.203228 0.632250 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5175(3) 0.5243(5) 0.7877(2) 0.0263(14) Uani 1 1 d . . . . .
H36 H 0.513403 0.585966 0.804679 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5265(3) 0.2084(5) 0.58911(19) 0.0195(12) Uani 1 1 d . . . . .
C27 C 0.3935(3) 0.3036(5) 0.6428(2) 0.0233(13) Uani 1 1 d . . . . .
H27 H 0.407878 0.302896 0.676518 0.028 Uiso 1 1 calc R . . . .
C2 C 0.6416(2) 0.5964(4) 0.69046(18) 0.0151(11) Uani 1 1 d . . . . .
C11 C 0.4790(3) 0.1266(5) 0.5133(2) 0.0256(13) Uani 1 1 d . . . . .
H11 H 0.475028 0.118392 0.481075 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6236(2) 0.5548(4) 0.59139(17) 0.0145(10) Uani 1 1 d . . . . .
C22 C 0.6626(3) 0.9042(5) 0.5893(2) 0.0238(13) Uani 1 1 d . . . . .
H22 H 0.687067 0.923136 0.569956 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4472(3) 0.0829(5) 0.5789(2) 0.0258(13) Uani 1 1 d . . . . .
H13 H 0.420151 0.041935 0.591146 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5654(2) 0.3700(4) 0.64723(18) 0.0141(10) Uani 1 1 d . . . . .
C5 C 0.7092(3) 0.5408(5) 0.7856(2) 0.0250(13) Uani 1 1 d . . . . .
H5 H 0.732145 0.522351 0.817809 0.030 Uiso 1 1 calc R . . . .
C34 C 0.5432(3) 0.3382(5) 0.7869(2) 0.0263(13) Uani 1 1 d . . . . .
H34 H 0.557039 0.273048 0.803437 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6041(3) 0.9545(5) 0.6404(2) 0.0275(14) Uani 1 1 d . . . . .
H24 H 0.588571 1.008216 0.655974 0.033 Uiso 1 1 calc R . . . .
C35 C 0.5363(3) 0.4281(5) 0.8110(2) 0.0251(13) Uani 1 1 d . . . . .
H35 H 0.544559 0.424034 0.844138 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3177(3) 0.2454(5) 0.5679(2) 0.0291(14) Uani 1 1 d . . . . .
H29 H 0.280792 0.204054 0.550228 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7149(3) 0.4996(5) 0.5697(2) 0.0301(14) Uani 1 1 d . . . . .
H18 H 0.760506 0.499344 0.575395 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5733(3) 0.2835(5) 0.62142(19) 0.0173(11) Uani 1 1 d . . . . .
C12 C 0.4409(3) 0.0681(5) 0.5320(2) 0.0270(14) Uani 1 1 d . . . . .
H12 H 0.410392 0.017955 0.512874 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6671(3) 0.6736(5) 0.72502(19) 0.0198(11) Uani 1 1 d . . . . .
H3 H 0.661880 0.746719 0.716265 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7003(3) 0.6464(5) 0.7722(2) 0.0250(13) Uani 1 1 d . . . . .
H4 H 0.716860 0.700816 0.795270 0.030 Uiso 1 1 calc R . . . .
C31 C 0.4038(3) 0.3650(5) 0.5702(2) 0.0225(13) Uani 1 1 d . . . . .
H31 H 0.425690 0.406780 0.554045 0.027 Uiso 1 1 calc R . . . .
C1 C 0.6513(2) 0.4898(5) 0.70487(19) 0.0157(11) Uani 1 1 d . . . . .
C37 C 0.5047(3) 0.5298(5) 0.73880(19) 0.0206(12) Uani 1 1 d . . . . .
H37 H 0.492008 0.595478 0.722455 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6912(3) 0.5507(5) 0.6010(2) 0.0233(13) Uani 1 1 d . . . . .
H19 H 0.720497 0.582823 0.628980 0.028 Uiso 1 1 calc R . . . .
C30 C 0.3496(3) 0.3060(5) 0.5445(2) 0.0256(13) Uani 1 1 d . . . . .
H30 H 0.334344 0.307196 0.510815 0.031 Uiso 1 1 calc R . . . .
C6 C 0.6843(3) 0.4614(5) 0.7517(2) 0.0219(12) Uani 1 1 d . . . . .
H6 H 0.689839 0.388475 0.760660 0.026 Uiso 1 1 calc R . . . .
C17 C 0.6725(3) 0.4488(5) 0.5300(2) 0.0291(14) Uani 1 1 d . . . . .
H17 H 0.689205 0.413299 0.508755 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6722(3) 0.0779(6) 0.7863(2) 0.0308(15) Uani 1 1 d . . . . .
H38A H 0.715076 0.095087 0.810552 0.037 Uiso 1 1 calc R . . . .
H38B H 0.637974 0.096819 0.799422 0.037 Uiso 1 1 calc R . . . .
C26 C 0.4268(3) 0.3636(4) 0.61997(19) 0.0177(11) Uani 1 1 d . . . . .
C39 C 0.2575(4) 0.8052(6) 0.5762(3) 0.0426(19) Uani 1 1 d . . . . .
H39A H 0.243488 0.766377 0.599623 0.051 Uiso 1 1 calc R . . . .
H39B H 0.286176 0.757458 0.566089 0.051 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
Pt1 Cl1 2.3511(13) . ?
Pt1 Cl2 2.3569(13) . ?
Pt1 P1 2.2493(14) . ?
Pt1 P2 2.2473(15) . ?
P1 C20 1.829(6) . ?
P1 C2 1.843(5) . ?
P1 C14 1.808(5) . ?
P2 C32 1.815(6) . ?
P2 C7 1.822(5) . ?
P2 C26 1.812(5) . ?
Cl3 C38 1.757(7) . ?
Cl6 C39 1.769(7) . ?
Cl4 C38 1.762(7) . ?
Cl5 C39 1.748(8) . ?
N3 N2 1.315(6) . ?
N3 C8 1.377(7) . ?
N2 N1 1.344(6) . ?
N4 C9 1.349(7) . ?
N4 C13 1.350(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(8) . ?
C15 C14 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(9) . ?
C23 C24 1.392(9) . ?
C20 C25 1.403(8) . ?
C20 C21 1.382(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(8) . ?
C33 C34 1.391(8) . ?
N1 C7 1.371(6) . ?
N1 C1 1.447(7) . ?
C32 C37 1.388(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(8) . ?
C10 C11 1.398(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(8) . ?
C28 C29 1.369(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(9) . ?
C36 C37 1.399(8) . ?
C9 C8 1.478(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(8) . ?
C2 C3 1.388(7) . ?
C2 C1 1.399(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(9) . ?
C14 C19 1.404(7) . ?
C22 H22 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.382(9) . ?
C7 C8 1.381(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(9) . ?
C5 C6 1.393(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(9) . ?
C24 H24 0.9500 . ?
C35 H35 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.381(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(9) . ?
C18 C17 1.384(9) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C4 H4 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(8) . ?
C31 C26 1.403(8) . ?
C1 C6 1.387(7) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C30 H30 0.9500 . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

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 Pt1 Cl2 86.27(5) . . ?
P1 Pt1 Cl1 92.48(5) . . ?
P1 Pt1 Cl2 171.47(5) . . ?
P2 Pt1 Cl1 169.48(5) . . ?
P2 Pt1 Cl2 86.64(5) . . ?
P2 Pt1 P1 95.66(5) . . ?
C20 P1 Pt1 113.51(19) . . ?
C20 P1 C2 104.2(2) . . ?
C2 P1 Pt1 109.57(18) . . ?
C14 P1 Pt1 117.40(18) . . ?
C14 P1 C20 105.2(3) . . ?
C14 P1 C2 105.9(2) . . ?
C32 P2 Pt1 117.0(2) . . ?
C32 P2 C7 101.7(2) . . ?
C7 P2 Pt1 114.72(18) . . ?
C26 P2 Pt1 110.47(19) . . ?
C26 P2 C32 108.5(3) . . ?
C26 P2 C7 103.3(3) . . ?
N2 N3 C8 109.2(5) . . ?
N3 N2 N1 107.2(4) . . ?
C9 N4 C13 115.6(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.2(6) . . ?
C25 C20 P1 117.6(4) . . ?
C21 C20 P1 122.3(5) . . ?
C21 C20 C25 120.0(6) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
N2 N1 C7 111.5(4) . . ?
N2 N1 C1 118.7(4) . . ?
C7 N1 C1 129.8(5) . . ?
C33 C32 P2 119.6(4) . . ?
C37 C32 P2 120.1(4) . . ?
C37 C32 C33 120.2(5) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.1(6) . . ?
C11 C10 H10 120.9 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(6) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
N4 C9 C10 124.6(5) . . ?
N4 C9 C8 115.6(5) . . ?
C10 C9 C8 119.8(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.0 . . ?
C3 C2 P1 121.8(4) . . ?
C3 C2 C1 117.3(5) . . ?
C1 C2 P1 120.7(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(6) . . ?
C12 C11 H11 120.7 . . ?
C15 C14 P1 120.0(4) . . ?
C15 C14 C19 119.6(5) . . ?
C19 C14 P1 120.4(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
N4 C13 H13 118.1 . . ?
N4 C13 C12 123.9(6) . . ?
C12 C13 H13 118.1 . . ?
N1 C7 P2 119.9(4) . . ?
N1 C7 C8 103.8(5) . . ?
C8 C7 P2 136.0(4) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
N3 C8 C9 119.1(5) . . ?
N3 C8 C7 108.3(5) . . ?
C7 C8 C9 132.6(5) . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C26 120.4(6) . . ?
C26 C31 H31 119.8 . . ?
C2 C1 N1 120.9(5) . . ?
C6 C1 N1 117.1(5) . . ?
C6 C1 C2 121.9(5) . . ?
C32 C37 C36 119.8(6) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.7(6) . . ?
C18 C19 H19 120.1 . . ?
C29 C30 C31 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C5 C6 H6 120.3 . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 H6 120.3 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
Cl3 C38 H38A 109.1 . . ?
Cl3 C38 H38B 109.1 . . ?
Cl4 C38 Cl3 112.3(4) . . ?
Cl4 C38 H38A 109.1 . . ?
Cl4 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C27 C26 P2 123.1(4) . . ?
C27 C26 C31 118.9(5) . . ?
C31 C26 P2 117.9(4) . . ?
Cl6 C39 H39A 109.3 . . ?
Cl6 C39 H39B 109.3 . . ?
Cl5 C39 Cl6 111.5(4) . . ?
Cl5 C39 H39A 109.3 . . ?
Cl5 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?

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
Pt1 P1 C20 C25 46.2(5) . . . . ?
Pt1 P1 C20 C21 -131.1(4) . . . . ?
Pt1 P1 C2 C3 -99.9(4) . . . . ?
Pt1 P1 C2 C1 75.1(5) . . . . ?
Pt1 P1 C14 C15 13.3(5) . . . . ?
Pt1 P1 C14 C19 -169.3(4) . . . . ?
Pt1 P2 C32 C33 -168.4(4) . . . . ?
Pt1 P2 C32 C37 9.1(5) . . . . ?
Pt1 P2 C7 N1 65.5(5) . . . . ?
Pt1 P2 C7 C8 -107.2(6) . . . . ?
Pt1 P2 C26 C27 -131.8(5) . . . . ?
Pt1 P2 C26 C31 45.1(5) . . . . ?
P1 C20 C25 C24 -177.9(4) . . . . ?
P1 C20 C21 C22 177.8(4) . . . . ?
P1 C2 C3 C4 174.3(4) . . . . ?
P1 C2 C1 N1 6.5(7) . . . . ?
P1 C2 C1 C6 -174.5(4) . . . . ?
P1 C14 C19 C18 -174.4(5) . . . . ?
P2 C32 C37 C36 -178.1(4) . . . . ?
P2 C7 C8 N3 172.7(5) . . . . ?
P2 C7 C8 C9 -8.0(10) . . . . ?
N3 N2 N1 C7 0.9(6) . . . . ?
N3 N2 N1 C1 178.8(5) . . . . ?
N2 N3 C8 C9 -178.0(5) . . . . ?
N2 N3 C8 C7 1.4(6) . . . . ?
N2 N1 C7 P2 -174.8(4) . . . . ?
N2 N1 C7 C8 0.0(6) . . . . ?
N2 N1 C1 C2 110.9(6) . . . . ?
N2 N1 C1 C6 -68.2(7) . . . . ?
N4 C9 C8 N3 119.6(6) . . . . ?
N4 C9 C8 C7 -59.7(8) . . . . ?
N4 C13 C12 C11 -0.4(10) . . . . ?
C15 C16 C17 C18 1.3(10) . . . . ?
C15 C14 C19 C18 3.1(9) . . . . ?
C20 P1 C2 C3 21.9(5) . . . . ?
C20 P1 C2 C1 -163.1(4) . . . . ?
C20 P1 C14 C15 -114.0(5) . . . . ?
C20 P1 C14 C19 63.4(5) . . . . ?
C20 C25 C24 C23 0.0(8) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C33 C32 C37 C36 -0.6(9) . . . . ?
C33 C34 C35 C36 -1.4(9) . . . . ?
N1 C7 C8 N3 -0.8(6) . . . . ?
N1 C7 C8 C9 178.5(6) . . . . ?
N1 C1 C6 C5 178.5(5) . . . . ?
C32 P2 C7 N1 -61.8(5) . . . . ?
C32 P2 C7 C8 125.5(6) . . . . ?
C32 P2 C26 C27 -2.4(6) . . . . ?
C32 P2 C26 C31 174.6(5) . . . . ?
C32 C33 C34 C35 1.1(9) . . . . ?
C25 C20 C21 C22 0.6(8) . . . . ?
C10 C9 C8 N3 -59.3(7) . . . . ?
C10 C9 C8 C7 121.5(7) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
C21 C20 C25 C24 -0.6(8) . . . . ?
C16 C15 C14 P1 176.2(4) . . . . ?
C16 C15 C14 C19 -1.2(8) . . . . ?
C28 C27 C26 P2 178.1(5) . . . . ?
C28 C27 C26 C31 1.2(9) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C9 N4 C13 C12 0.3(9) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C27 C28 C29 C30 -0.7(11) . . . . ?
C2 P1 C20 C25 -73.0(5) . . . . ?
C2 P1 C20 C21 109.8(5) . . . . ?
C2 P1 C14 C15 136.0(5) . . . . ?
C2 P1 C14 C19 -46.6(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C11 C10 C9 N4 1.1(9) . . . . ?
C11 C10 C9 C8 179.9(5) . . . . ?
C14 P1 C20 C25 175.8(4) . . . . ?
C14 P1 C20 C21 -1.4(5) . . . . ?
C14 P1 C2 C3 132.5(5) . . . . ?
C14 P1 C2 C1 -52.4(5) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C13 N4 C9 C10 -0.7(8) . . . . ?
C13 N4 C9 C8 -179.5(5) . . . . ?
C7 P2 C32 C33 -42.6(5) . . . . ?
C7 P2 C32 C37 134.9(5) . . . . ?
C7 P2 C26 C27 105.0(5) . . . . ?
C7 P2 C26 C31 -78.1(5) . . . . ?
C7 N1 C1 C2 -71.7(8) . . . . ?
C7 N1 C1 C6 109.3(6) . . . . ?
C34 C33 C32 P2 177.4(5) . . . . ?
C34 C33 C32 C37 -0.1(9) . . . . ?
C24 C23 C22 C21 -0.6(9) . . . . ?
C35 C36 C37 C32 0.3(9) . . . . ?
C29 C28 C27 C26 -0.3(10) . . . . ?
C8 N3 N2 N1 -1.4(6) . . . . ?
C3 C2 C1 N1 -178.3(5) . . . . ?
C3 C2 C1 C6 0.8(8) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C1 N1 C7 P2 7.6(8) . . . . ?
C1 N1 C7 C8 -177.6(5) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C37 C36 C35 C34 0.7(9) . . . . ?
C19 C18 C17 C16 0.6(10) . . . . ?
C30 C31 C26 P2 -178.1(5) . . . . ?
C30 C31 C26 C27 -1.1(9) . . . . ?
C6 C5 C4 C3 -0.6(9) . . . . ?
C17 C18 C19 C14 -2.8(9) . . . . ?
C26 P2 C32 C33 65.9(5) . . . . ?
C26 P2 C32 C37 -116.6(5) . . . . ?
C26 P2 C7 N1 -174.2(4) . . . . ?
C26 P2 C7 C8 13.1(7) . . . . ?
C26 C31 C30 C29 0.1(10) . . . . ?

_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-13
_database_code_depnum_ccdc_archive 'CCDC 2112000'
loop_
_audit_author_name
_audit_author_address
'L. Radhakrishna'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_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         'C37 H28 Cl2 N4 P2 Pd, 1[CHCl3]'
_chemical_formula_sum            'C38 H30 Cl4 N4 P2 Pd'
_chemical_formula_weight         852.80
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9552(3)
_cell_length_b                   19.8167(5)
_cell_length_c                   17.0756(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.667(3)
_cell_angle_gamma                90
_cell_volume                     3643.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11731
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.8020
_cell_measurement_theta_min      2.1570
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66095
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.242
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_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    8.00    --  -20.00 -72.00 108.00  258
  2  ω    -92.50  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  223
  3  ω    -34.50  70.00   0.50    8.00    --  -20.00   0.00-108.00  209
  4  ω    -34.50 -13.50   0.50    8.00    --  -20.00 -72.00-180.00   42
;
_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_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                7416
_reflns_number_total             10695
_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         2.546
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10695
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+5.8234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl3-C38 \\sim Cl3A-C38
 with sigma of 0.02
 C8-C13 \\sim C8-C13A
 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C8-C12 \\sim C8-C12A
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Cl3, Cl3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H38C)=Sof(H38D)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(H38B)=Sof(H38A)=FVAR(1)
 Sof(H11A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=1-FVAR(2)
 Sof(H11)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38B,H38A), C38(H38C,H38D)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C15(H15), C37(H37), C22(H22), C31(H31), C24(H24),
 C19(H19), C33(H33), C27(H27), C5(H5), C16(H16), C23(H23), C17(H17), C4(H4),
 C30(H30), C36(H36), C18(H18), C29(H29), C34(H34), C35(H35), C3(H3), C28(H28),
 C9(H9), C10(H10), C11(H11), C11(H11A), C13(H13), C12(H12), C13A(H13A),
 C12A(H12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.40209(2) 0.49847(2) 0.84629(2) 0.01782(9) Uani 1 1 d . . . . .
Cl2 Cl 0.47584(9) 0.38896(5) 0.83667(7) 0.0315(2) Uani 1 1 d . . . . .
Cl1 Cl 0.59883(9) 0.53315(5) 0.90988(7) 0.0317(2) Uani 1 1 d . . . . .
P1 P 0.20923(9) 0.45775(5) 0.80197(6) 0.0182(2) Uani 1 1 d . . . . .
P2 P 0.34067(9) 0.60627(5) 0.82711(6) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.1055(3) 0.59703(16) 0.73105(19) 0.0206(6) Uani 1 1 d . . . . .
N3 N 0.0397(3) 0.60600(18) 0.6571(2) 0.0294(8) Uani 1 1 d . . . . .
N1 N -0.0498(3) 0.60761(17) 0.8045(2) 0.0256(7) Uani 1 1 d . . . . .
N4 N 0.1171(4) 0.62748(19) 0.6128(2) 0.0319(8) Uani 1 1 d . . . . .
C21 C 0.0508(4) 0.4414(2) 0.6542(2) 0.0295(9) Uani 1 1 d . . . . .
H21 H -0.016115 0.446799 0.681982 0.035 Uiso 1 1 calc R . . . .
C25 C 0.2684(4) 0.4373(2) 0.6537(2) 0.0259(8) Uani 1 1 d . . . . .
H25 H 0.352080 0.439735 0.680954 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1158(4) 0.3263(2) 0.8048(3) 0.0282(9) Uani 1 1 d . . . . .
H15 H 0.079743 0.333275 0.750397 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1859(3) 0.37696(19) 0.8474(2) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.2278(3) 0.61348(18) 0.7353(2) 0.0207(7) Uani 1 1 d . . . . .
C20 C 0.1726(4) 0.44541(18) 0.6956(2) 0.0218(8) Uani 1 1 d . . . . .
C26 C 0.4638(4) 0.6636(2) 0.8137(3) 0.0259(8) Uani 1 1 d . . . . .
C37 C 0.2825(4) 0.6128(2) 0.9759(3) 0.0287(9) Uani 1 1 d . . . . .
H37 H 0.336856 0.575242 0.986924 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0264(4) 0.4297(2) 0.5737(3) 0.0339(10) Uani 1 1 d . . . . .
H22 H -0.057147 0.427096 0.546102 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5544(4) 0.6432(2) 0.7723(3) 0.0347(10) Uani 1 1 d . . . . .
H31 H 0.552372 0.598785 0.751222 0.042 Uiso 1 1 calc R . . . .
C1 C 0.0430(3) 0.57001(19) 0.7907(2) 0.0192(7) Uani 1 1 d . . . . .
C24 C 0.2431(5) 0.4256(2) 0.5721(3) 0.0345(10) Uani 1 1 d . . . . .
H24 H 0.309361 0.420472 0.543684 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2363(4) 0.3672(2) 0.9273(3) 0.0295(9) Uani 1 1 d . . . . .
H19 H 0.284234 0.401809 0.956801 0.035 Uiso 1 1 calc R . . . .
C33 C 0.1846(4) 0.6982(2) 0.8848(3) 0.0333(10) Uani 1 1 d . . . . .
H33 H 0.171377 0.718228 0.833424 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4687(4) 0.7284(2) 0.8454(3) 0.0347(10) Uani 1 1 d . . . . .
H27 H 0.407272 0.742988 0.874262 0.042 Uiso 1 1 calc R . . . .
C32 C 0.2619(4) 0.64262(19) 0.9014(2) 0.0225(8) Uani 1 1 d . . . . .
C5 C -0.1127(4) 0.5842(2) 0.8597(3) 0.0318(10) Uani 1 1 d . . . . .
H5 H -0.179775 0.610348 0.871442 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0980(4) 0.2653(2) 0.8411(3) 0.0390(11) Uani 1 1 d . . . . .
H16 H 0.052373 0.229982 0.811374 0.047 Uiso 1 1 calc R . . . .
C23 C 0.1223(5) 0.4216(2) 0.5326(3) 0.0364(10) Uani 1 1 d . . . . .
H23 H 0.104840 0.413215 0.476868 0.044 Uiso 1 1 calc R . . . .
C17 C 0.1472(5) 0.2563(2) 0.9211(3) 0.0412(12) Uani 1 1 d . . . . .
H17 H 0.133272 0.215200 0.946592 0.049 Uiso 1 1 calc R . . . .
C4 C -0.0844(4) 0.5243(2) 0.8998(3) 0.0297(9) Uani 1 1 d . . . . .
H4 H -0.131017 0.509528 0.938205 0.036 Uiso 1 1 calc R . . . .
C30 C 0.6479(4) 0.6870(3) 0.7614(3) 0.0458(14) Uani 1 1 d . . . . .
H30 H 0.709538 0.672908 0.732389 0.055 Uiso 1 1 calc R . . . .
C36 C 0.2224(5) 0.6386(3) 1.0344(3) 0.0418(12) Uani 1 1 d . . . . .
H36 H 0.234725 0.618112 1.085575 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2165(5) 0.3068(2) 0.9642(3) 0.0398(11) Uani 1 1 d . . . . .
H18 H 0.250481 0.300169 1.018984 0.048 Uiso 1 1 calc R . . . .
C29 C 0.6512(5) 0.7510(3) 0.7926(4) 0.0533(15) Uani 1 1 d . . . . .
H29 H 0.715059 0.781374 0.784964 0.064 Uiso 1 1 calc R . . . .
C34 C 0.1265(4) 0.7243(3) 0.9442(3) 0.0443(13) Uani 1 1 d . . . . .
H34 H 0.074453 0.762889 0.934018 0.053 Uiso 1 1 calc R . . . .
C35 C 0.1454(4) 0.6934(3) 1.0185(3) 0.0477(14) Uani 1 1 d . . . . .
H35 H 0.104492 0.710389 1.058778 0.057 Uiso 1 1 calc R . . . .
C2 C 0.0797(3) 0.50782(18) 0.8258(2) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.0131(4) 0.4862(2) 0.8830(2) 0.0245(8) Uani 1 1 d . . . . .
H3 H 0.034677 0.445030 0.910651 0.029 Uiso 1 1 calc R . . . .
C28 C 0.5628(5) 0.7712(3) 0.8347(4) 0.0552(15) Uani 1 1 d . . . . .
H28 H 0.566582 0.815310 0.856721 0.066 Uiso 1 1 calc R . . . .
Cl4 Cl 0.79498(17) 0.36305(11) 0.74655(11) 0.0782(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7301(3) 0.49874(15) 0.6811(4) 0.138(2) Uani 0.704(5) 1 d D U P A 1
C38 C 0.6862(7) 0.4231(6) 0.7144(5) 0.182(7) Uani 1 1 d D . . . .
H38B H 0.641938 0.432555 0.758742 0.219 Uiso 0.704(5) 1 calc R . P A 1
H38A H 0.624861 0.402982 0.670783 0.219 Uiso 0.704(5) 1 calc R . P A 1
H38C H 0.721905 0.469160 0.719728 0.219 Uiso 0.296(5) 1 calc R . P A 2
H38D H 0.615082 0.420528 0.742549 0.219 Uiso 0.296(5) 1 calc R . P A 2
Cl3A Cl 0.6410(6) 0.3961(3) 0.6052(3) 0.078(3) Uani 0.296(5) 1 d D U P A 2
C7 C 0.2332(4) 0.6323(2) 0.6576(2) 0.0268(9) Uani 1 1 d . . . . .
C9 C 0.3861(4) 0.7135(2) 0.6162(3) 0.0293(9) Uani 1 1 d . . . . .
H9 H 0.351233 0.749317 0.641750 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3397(5) 0.6496(2) 0.6192(3) 0.0358(11) Uani 1 1 d D . . . .
C10 C 0.4825(5) 0.7266(2) 0.5768(3) 0.0379(11) Uani 1 1 d . . . . .
H10 H 0.513517 0.771301 0.575662 0.045 Uiso 1 1 calc R . . . .
C11 C 0.5329(8) 0.6768(3) 0.5402(5) 0.091(3) Uani 1 1 d D . . . .
H11 H 0.615027 0.679498 0.529901 0.109 Uiso 0.518(16) 1 calc R . P B 1
H11A H 0.573708 0.685979 0.496877 0.109 Uiso 0.482(16) 1 calc R . P B 2
C13 C 0.3604(11) 0.6030(5) 0.5594(7) 0.036(3) Uani 0.518(16) 1 d D . P B 1
H13 H 0.312172 0.562994 0.548973 0.043 Uiso 0.518(16) 1 calc R . P B 1
C12 C 0.4534(12) 0.6180(6) 0.5170(8) 0.051(4) Uani 0.518(16) 1 d D . P B 1
H12 H 0.465352 0.590564 0.473401 0.061 Uiso 0.518(16) 1 calc R . P B 1
C13A C 0.4202(11) 0.5946(4) 0.6043(8) 0.032(3) Uani 0.482(16) 1 d D . P B 2
H13A H 0.402609 0.549751 0.618576 0.038 Uiso 0.482(16) 1 calc R . P B 2
C12A C 0.5227(14) 0.6073(5) 0.5693(9) 0.050(4) Uani 0.482(16) 1 d D . P B 2
H12A H 0.582338 0.573465 0.564444 0.060 Uiso 0.482(16) 1 calc R . 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
Pd1 Cl2 2.3322(10) . ?
Pd1 Cl1 2.3304(10) . ?
Pd1 P1 2.2573(10) . ?
Pd1 P2 2.2453(10) . ?
P1 C14 1.817(4) . ?
P1 C20 1.803(4) . ?
P1 C2 1.838(4) . ?
P2 C6 1.814(4) . ?
P2 C26 1.810(4) . ?
P2 C32 1.810(4) . ?
N2 N3 1.345(5) . ?
N2 C6 1.368(5) . ?
N2 C1 1.432(5) . ?
N3 N4 1.307(5) . ?
N1 C1 1.317(5) . ?
N1 C5 1.348(5) . ?
N4 C7 1.361(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(6) . ?
C21 C22 1.370(6) . ?
C25 H25 0.9500 . ?
C25 C20 1.384(5) . ?
C25 C24 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(6) . ?
C15 C16 1.389(6) . ?
C14 C19 1.388(6) . ?
C6 C7 1.390(5) . ?
C26 C31 1.382(6) . ?
C26 C27 1.390(6) . ?
C37 H37 0.9500 . ?
C37 C32 1.383(6) . ?
C37 C36 1.392(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(6) . ?
C1 C2 1.397(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.372(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(6) . ?
C33 C34 1.394(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.375(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(8) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.367(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(8) . ?
C35 H35 0.9500 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
Cl4 C38 1.702(10) . ?
Cl3 C38 1.703(10) . ?
C38 H38B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 Cl3A 1.915(10) . ?
C7 C8 1.480(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(6) . ?
C9 C10 1.378(6) . ?
C8 C13 1.426(9) . ?
C8 C13A 1.454(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.341(8) . ?
C11 H11 0.9500 . ?
C11 H11A 0.9500 . ?
C11 C12 1.464(11) . ?
C11 C12A 1.476(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(11) . ?
C12 H12 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.390(11) . ?
C12A H12A 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
Cl1 Pd1 Cl2 90.26(4) . . ?
P1 Pd1 Cl2 87.63(4) . . ?
P1 Pd1 Cl1 171.56(4) . . ?
P2 Pd1 Cl2 166.76(4) . . ?
P2 Pd1 Cl1 90.79(4) . . ?
P2 Pd1 P1 93.13(4) . . ?
C14 P1 Pd1 111.62(13) . . ?
C14 P1 C2 101.89(17) . . ?
C20 P1 Pd1 113.96(13) . . ?
C20 P1 C14 106.72(18) . . ?
C20 P1 C2 105.04(18) . . ?
C2 P1 Pd1 116.48(12) . . ?
C6 P2 Pd1 109.81(12) . . ?
C26 P2 Pd1 113.93(14) . . ?
C26 P2 C6 104.24(18) . . ?
C32 P2 Pd1 116.44(13) . . ?
C32 P2 C6 103.73(18) . . ?
C32 P2 C26 107.53(19) . . ?
N3 N2 C6 111.6(3) . . ?
N3 N2 C1 118.3(3) . . ?
C6 N2 C1 130.1(3) . . ?
N4 N3 N2 107.1(3) . . ?
C1 N1 C5 116.3(3) . . ?
N3 N4 C7 109.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C14 P1 121.5(3) . . ?
C15 C14 C19 119.7(4) . . ?
C19 C14 P1 118.8(3) . . ?
N2 C6 P2 122.1(3) . . ?
N2 C6 C7 103.2(3) . . ?
C7 C6 P2 134.7(3) . . ?
C21 C20 P1 122.2(3) . . ?
C25 C20 P1 119.2(3) . . ?
C25 C20 C21 118.5(4) . . ?
C31 C26 P2 120.2(3) . . ?
C31 C26 C27 119.3(4) . . ?
C27 C26 P2 120.5(3) . . ?
C32 C37 H37 120.5 . . ?
C32 C37 C36 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
N1 C1 N2 113.7(3) . . ?
N1 C1 C2 126.4(3) . . ?
C2 C1 N2 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C37 C32 P2 117.2(3) . . ?
C37 C32 C33 121.1(4) . . ?
C33 C32 P2 121.7(3) . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C4 123.1(4) . . ?
C4 C5 H5 118.4 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C1 C2 P1 123.6(3) . . ?
C3 C2 P1 121.1(3) . . ?
C3 C2 C1 115.3(3) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
Cl4 C38 Cl3 120.0(5) . . ?
Cl4 C38 H38B 107.3 . . ?
Cl4 C38 H38A 107.3 . . ?
Cl4 C38 H38C 112.0 . . ?
Cl4 C38 H38D 112.0 . . ?
Cl4 C38 Cl3A 99.1(6) . . ?
Cl3 C38 H38B 107.3 . . ?
Cl3 C38 H38A 107.3 . . ?
H38B C38 H38A 106.9 . . ?
H38C C38 H38D 109.6 . . ?
Cl3A C38 H38C 112.0 . . ?
Cl3A C38 H38D 112.0 . . ?
N4 C7 C6 108.5(4) . . ?
N4 C7 C8 119.9(4) . . ?
C6 C7 C8 131.4(4) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C8 C7 123.9(4) . . ?
C9 C8 C13 117.6(5) . . ?
C9 C8 C13A 116.5(5) . . ?
C13 C8 C7 114.2(5) . . ?
C13A C8 C7 117.2(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 122.1 . . ?
C10 C11 H11A 121.1 . . ?
C10 C11 C12 115.9(7) . . ?
C10 C11 C12A 117.8(6) . . ?
C12 C11 H11 122.1 . . ?
C12A C11 H11A 121.1 . . ?
C8 C13 H13 121.2 . . ?
C12 C13 C8 117.6(8) . . ?
C12 C13 H13 121.2 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.4 . . ?
C8 C13A H13A 119.9 . . ?
C12A C13A C8 120.3(7) . . ?
C12A C13A H13A 119.9 . . ?
C11 C12A H12A 122.2 . . ?
C13A C12A C11 115.6(8) . . ?
C13A C12A H12A 122.2 . . ?

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
Pd1 P1 C14 C15 -143.3(3) . . . . ?
Pd1 P1 C14 C19 39.0(3) . . . . ?
Pd1 P1 C20 C21 -159.5(3) . . . . ?
Pd1 P1 C20 C25 22.8(4) . . . . ?
Pd1 P1 C2 C1 71.1(3) . . . . ?
Pd1 P1 C2 C3 -107.1(3) . . . . ?
Pd1 P2 C6 N2 80.3(3) . . . . ?
Pd1 P2 C6 C7 -97.9(4) . . . . ?
Pd1 P2 C26 C31 36.8(4) . . . . ?
Pd1 P2 C26 C27 -142.8(3) . . . . ?
Pd1 P2 C32 C37 22.2(4) . . . . ?
Pd1 P2 C32 C33 -158.1(3) . . . . ?
P1 C14 C19 C18 177.9(3) . . . . ?
P1 C2 C3 C4 -179.6(3) . . . . ?
P2 C6 C7 N4 179.5(3) . . . . ?
P2 C6 C7 C8 5.1(7) . . . . ?
P2 C26 C31 C30 179.4(4) . . . . ?
P2 C26 C27 C28 180.0(4) . . . . ?
N2 N3 N4 C7 0.2(4) . . . . ?
N2 C6 C7 N4 1.0(4) . . . . ?
N2 C6 C7 C8 -173.3(4) . . . . ?
N2 C1 C2 P1 1.7(5) . . . . ?
N2 C1 C2 C3 180.0(3) . . . . ?
N3 N2 C6 P2 -179.6(3) . . . . ?
N3 N2 C6 C7 -1.0(4) . . . . ?
N3 N2 C1 N1 -60.7(5) . . . . ?
N3 N2 C1 C2 116.9(4) . . . . ?
N3 N4 C7 C6 -0.8(5) . . . . ?
N3 N4 C7 C8 174.3(4) . . . . ?
N1 C1 C2 P1 179.0(3) . . . . ?
N1 C1 C2 C3 -2.7(6) . . . . ?
N1 C5 C4 C3 0.1(7) . . . . ?
N4 C7 C8 C9 96.5(6) . . . . ?
N4 C7 C8 C13 -59.9(8) . . . . ?
N4 C7 C8 C13A -101.6(8) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C25 C24 C23 C22 0.6(7) . . . . ?
C15 C14 C19 C18 0.1(6) . . . . ?
C15 C16 C17 C18 -1.8(7) . . . . ?
C14 P1 C20 C21 76.9(4) . . . . ?
C14 P1 C20 C25 -100.9(3) . . . . ?
C14 P1 C2 C1 -167.2(3) . . . . ?
C14 P1 C2 C3 14.6(4) . . . . ?
C14 C15 C16 C17 2.2(7) . . . . ?
C14 C19 C18 C17 0.4(7) . . . . ?
C6 P2 C26 C31 -82.9(4) . . . . ?
C6 P2 C26 C27 97.5(4) . . . . ?
C6 P2 C32 C37 142.9(3) . . . . ?
C6 P2 C32 C33 -37.4(4) . . . . ?
C6 N2 N3 N4 0.5(4) . . . . ?
C6 N2 C1 N1 122.7(4) . . . . ?
C6 N2 C1 C2 -59.7(5) . . . . ?
C6 C7 C8 C9 -89.7(6) . . . . ?
C6 C7 C8 C13 114.0(8) . . . . ?
C6 C7 C8 C13A 72.3(9) . . . . ?
C20 P1 C14 C15 -18.2(4) . . . . ?
C20 P1 C14 C19 164.1(3) . . . . ?
C20 P1 C2 C1 -56.0(3) . . . . ?
C20 P1 C2 C3 125.8(3) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C20 C25 C24 C23 -0.5(7) . . . . ?
C26 P2 C6 N2 -157.3(3) . . . . ?
C26 P2 C6 C7 24.5(4) . . . . ?
C26 P2 C32 C37 -107.0(3) . . . . ?
C26 P2 C32 C33 72.7(4) . . . . ?
C26 C31 C30 C29 0.6(7) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C37 C36 C35 C34 -0.3(8) . . . . ?
C22 C21 C20 P1 -177.8(3) . . . . ?
C22 C21 C20 C25 0.0(6) . . . . ?
C31 C26 C27 C28 0.4(7) . . . . ?
C31 C30 C29 C28 0.3(8) . . . . ?
C1 N2 N3 N4 -176.7(3) . . . . ?
C1 N2 C6 P2 -2.8(5) . . . . ?
C1 N2 C6 C7 175.8(4) . . . . ?
C1 N1 C5 C4 -0.6(6) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C24 C25 C20 P1 178.0(3) . . . . ?
C24 C25 C20 C21 0.2(6) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C27 C26 C31 C30 -1.0(7) . . . . ?
C32 P2 C6 N2 -44.8(3) . . . . ?
C32 P2 C6 C7 137.0(4) . . . . ?
C32 P2 C26 C31 167.4(4) . . . . ?
C32 P2 C26 C27 -12.1(4) . . . . ?
C32 C37 C36 C35 -0.9(7) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C5 N1 C1 N2 179.4(4) . . . . ?
C5 N1 C1 C2 2.0(6) . . . . ?
C5 C4 C3 C2 -0.9(6) . . . . ?
C16 C15 C14 P1 -179.1(3) . . . . ?
C16 C15 C14 C19 -1.4(6) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C30 C29 C28 C27 -0.9(9) . . . . ?
C36 C37 C32 P2 -179.1(3) . . . . ?
C36 C37 C32 C33 1.2(6) . . . . ?
C34 C33 C32 P2 -179.8(3) . . . . ?
C34 C33 C32 C37 -0.1(6) . . . . ?
C2 P1 C14 C15 91.7(3) . . . . ?
C2 P1 C14 C19 -86.1(3) . . . . ?
C2 P1 C20 C21 -30.8(4) . . . . ?
C2 P1 C20 C25 151.5(3) . . . . ?
C7 C8 C13 C12 175.8(9) . . . . ?
C7 C8 C13A C12A -179.2(10) . . . . ?
C9 C8 C13 C12 17.9(14) . . . . ?
C9 C8 C13A C12A -15.9(14) . . . . ?
C9 C10 C11 C12 23.5(12) . . . . ?
C9 C10 C11 C12A -25.1(13) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C8 C13 C12 C11 5.7(17) . . . . ?
C8 C13A C12A C11 -7.5(17) . . . . ?
C10 C9 C8 C7 -177.5(5) . . . . ?
C10 C9 C8 C13 -21.9(9) . . . . ?
C10 C9 C8 C13A 20.5(9) . . . . ?
C10 C11 C12 C13 -26.5(16) . . . . ?
C10 C11 C12A C13A 28.1(16) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
