# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zl61
_database_code_depnum_ccdc_archive 'CCDC 2119578'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 N3 P, Cl'
_chemical_formula_sum            'C25 H31 Cl N3 P'
_chemical_formula_weight         439.95

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'

_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'

_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.
;

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                   10.1489(4)
_cell_length_b                   12.9048(4)
_cell_length_c                   19.8932(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2605.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            26308
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.585
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5970
_reflns_number_gt                5772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.4640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0124(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5970
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.63004(4) 0.48992(3) 0.30793(2) 0.02291(9) Uani 1 1 d . . . . .
P P 0.34754(4) 0.51559(3) 0.46416(2) 0.01925(9) Uani 1 1 d . . . . .
N1 N 0.38832(12) 0.64039(10) 0.34172(6) 0.0191(3) Uani 1 1 d . . . . .
H1N H 0.454147 0.595829 0.345147 0.023 Uiso 1 1 d R U . . .
N2 N 0.53713(13) 0.71354(10) 0.26901(7) 0.0225(3) Uani 1 1 d . . . . .
H2N H 0.576766 0.654675 0.273168 0.027 Uiso 1 1 d R U . . .
N3 N 0.35094(14) 0.80712(10) 0.29848(6) 0.0225(3) Uani 1 1 d . . . . .
H3N H 0.370469 0.855306 0.267311 0.027 Uiso 1 1 d R U . . .
C1 C 0.42441(15) 0.72255(11) 0.30233(7) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.25939(15) 0.59564(12) 0.34193(8) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.22570(15) 0.53121(12) 0.39627(7) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.10361(16) 0.48134(13) 0.39453(8) 0.0247(3) Uani 1 1 d . . . . .
H4 H 0.079625 0.436472 0.430363 0.030 Uiso 1 1 calc R U . . .
C5 C 0.01642(15) 0.49599(13) 0.34143(9) 0.0281(3) Uani 1 1 d . . . . .
H5 H -0.066229 0.461432 0.341032 0.034 Uiso 1 1 calc R U . . .
C6 C 0.05104(17) 0.56134(13) 0.28917(9) 0.0271(4) Uani 1 1 d . . . . .
H6 H -0.009032 0.572681 0.253292 0.033 Uiso 1 1 calc R U . . .
C7 C 0.17229(16) 0.61029(12) 0.28867(8) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.196079 0.653780 0.252103 0.028 Uiso 1 1 calc R U . . .
C8 C 0.27502(19) 0.41166(13) 0.51466(9) 0.0287(4) Uani 1 1 d . . . . .
C9 C 0.1873(2) 0.42610(17) 0.56722(10) 0.0420(5) Uani 1 1 d . . . . .
H9 H 0.159098 0.494111 0.578468 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1402(3) 0.3418(2) 0.60370(12) 0.0591(7) Uani 1 1 d . . . . .
H10 H 0.080194 0.352683 0.639657 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1799(3) 0.2432(2) 0.58804(15) 0.0687(8) Uani 1 1 d . . . . .
H11 H 0.147450 0.185914 0.613016 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2671(4) 0.22753(19) 0.53596(18) 0.0753(9) Uani 1 1 d . . . . .
H12 H 0.293688 0.159158 0.524587 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3166(3) 0.31168(16) 0.49984(13) 0.0519(6) Uani 1 1 d . . . . .
H13 H 0.378946 0.300537 0.464967 0.062 Uiso 1 1 calc R U . . .
C14 C 0.31457(15) 0.63260(12) 0.51384(7) 0.0184(3) Uani 1 1 d . . . . .
C15 C 0.19509(16) 0.68582(13) 0.51567(8) 0.0237(3) Uani 1 1 d . . . . .
H15 H 0.122058 0.660602 0.490681 0.028 Uiso 1 1 calc R U . . .
C16 C 0.18199(18) 0.77561(14) 0.55382(9) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.099964 0.811032 0.554945 0.033 Uiso 1 1 calc R U . . .
C17 C 0.28792(18) 0.81363(13) 0.59018(8) 0.0273(4) Uani 1 1 d . . . . .
H17 H 0.279145 0.875637 0.615526 0.033 Uiso 1 1 calc R U . . .
C18 C 0.40651(17) 0.76084(14) 0.58937(8) 0.0275(4) Uani 1 1 d . . . . .
H18 H 0.478994 0.785913 0.614828 0.033 Uiso 1 1 calc R U . . .
C19 C 0.41964(16) 0.67119(13) 0.55135(8) 0.0233(3) Uani 1 1 d . . . . .
H19 H 0.501575 0.635590 0.550899 0.028 Uiso 1 1 calc R U . . .
C20 C 0.61152(17) 0.79741(13) 0.23584(9) 0.0289(4) Uani 1 1 d . . . . .
H20 H 0.552850 0.832057 0.202283 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7254(2) 0.74658(18) 0.19877(13) 0.0524(6) Uani 1 1 d . . . . .
H21A H 0.783091 0.711707 0.231168 0.079 Uiso 1 1 calc R U . . .
H21B H 0.775677 0.799581 0.174531 0.079 Uiso 1 1 calc R U . . .
H21C H 0.690950 0.695688 0.166717 0.079 Uiso 1 1 calc R U . . .
C22 C 0.6594(2) 0.87799(15) 0.28590(11) 0.0401(5) Uani 1 1 d . . . . .
H22A H 0.583750 0.907250 0.309945 0.060 Uiso 1 1 calc R U . . .
H22B H 0.705792 0.933352 0.261900 0.060 Uiso 1 1 calc R U . . .
H22C H 0.719422 0.845324 0.318135 0.060 Uiso 1 1 calc R U . . .
C23 C 0.25626(17) 0.84207(13) 0.34986(8) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.222209 0.780297 0.374749 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1420(2) 0.89473(18) 0.31405(11) 0.0469(5) Uani 1 1 d . . . . .
H24A H 0.175501 0.952361 0.286889 0.070 Uiso 1 1 calc R U . . .
H24B H 0.079395 0.921188 0.347377 0.070 Uiso 1 1 calc R U . . .
H24C H 0.097648 0.844566 0.284813 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3257(2) 0.91370(17) 0.39923(11) 0.0462(5) Uani 1 1 d . . . . .
H25A H 0.397305 0.876002 0.421479 0.069 Uiso 1 1 calc R U . . .
H25B H 0.262553 0.937896 0.433031 0.069 Uiso 1 1 calc R U . . .
H25C H 0.362007 0.973324 0.374988 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C8 1.8303(17) . ?
P C14 1.8354(16) . ?
P C3 1.8421(16) . ?
N1 C1 1.3684(19) . ?
N1 C2 1.430(2) . ?
N1 H1N 0.8841 . ?
N2 C1 1.327(2) . ?
N2 C20 1.475(2) . ?
N2 H2N 0.8635 . ?
N3 C1 1.324(2) . ?
N3 C23 1.474(2) . ?
N3 H3N 0.9002 . ?
C2 C7 1.393(2) . ?
C2 C3 1.406(2) . ?
C3 C4 1.397(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.519(3) . ?
C20 C21 1.520(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.521(3) . ?
C23 C25 1.522(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C8 P C14 103.53(8) . . ?
C8 P C3 102.28(8) . . ?
C14 P C3 100.51(7) . . ?
C1 N1 C2 124.02(13) . . ?
C1 N1 H1N 110.2 . . ?
C2 N1 H1N 115.4 . . ?
C1 N2 C20 126.87(13) . . ?
C1 N2 H2N 115.5 . . ?
C20 N2 H2N 116.7 . . ?
C1 N3 C23 125.41(13) . . ?
C1 N3 H3N 119.0 . . ?
C23 N3 H3N 114.2 . . ?
N3 C1 N2 121.92(14) . . ?
N3 C1 N1 121.40(14) . . ?
N2 C1 N1 116.67(13) . . ?
C7 C2 C3 120.72(14) . . ?
C7 C2 N1 121.58(14) . . ?
C3 C2 N1 117.61(13) . . ?
C4 C3 C2 117.99(14) . . ?
C4 C3 P 124.27(12) . . ?
C2 C3 P 117.72(11) . . ?
C5 C4 C3 121.36(15) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.46(15) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.63(15) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 119.82(15) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C9 C8 C13 118.69(18) . . ?
C9 C8 P 125.02(14) . . ?
C13 C8 P 116.23(16) . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C19 C14 C15 118.39(14) . . ?
C19 C14 P 116.29(12) . . ?
C15 C14 P 125.31(12) . . ?
C16 C15 C14 120.51(15) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.36(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.65(15) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.02(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.06(15) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
N2 C20 C22 111.87(15) . . ?
N2 C20 C21 106.83(14) . . ?
C22 C20 C21 111.73(18) . . ?
N2 C20 H20 108.8 . . ?
C22 C20 H20 108.8 . . ?
C21 C20 H20 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 107.99(14) . . ?
N3 C23 C25 109.36(15) . . ?
C24 C23 C25 112.58(17) . . ?
N3 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
C25 C23 H23 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_zl62
_database_code_depnum_ccdc_archive 'CCDC 2119586'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C50 H60 N6 P2 Pd, 2(B F4), C2 H4 Cl2
;
_chemical_formula_sum            'C52 H64 B2 Cl2 F8 N6 P2 Pd'
_chemical_formula_weight         1185.95

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9302(5)
_cell_length_b                   18.6083(8)
_cell_length_c                   22.9758(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.540(2)
_cell_angle_gamma                90
_cell_volume                     5522.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9124
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            109514
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12720
_reflns_number_gt                11477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2019)'
_computing_publication_material  'PLATON (Spek, 2019)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+4.4837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12720
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pd Pd 0.66976(2) 0.30913(2) 0.83761(2) 0.01033(3) Uani 1 1 d . . . . .
P1 P 0.82699(3) 0.27106(2) 0.86946(2) 0.01116(7) Uani 1 1 d . . . . .
N1 N 0.75875(9) 0.40065(6) 0.81526(5) 0.0122(2) Uani 1 1 d . . . . .
N2 N 0.84051(9) 0.45647(7) 0.73606(6) 0.0160(2) Uani 1 1 d . . . . .
H2N H 0.826338 0.484463 0.703648 0.019 Uiso 1 1 d R U . . .
N3 N 0.66646(9) 0.42830(7) 0.73014(5) 0.0163(3) Uani 1 1 d . . . . .
H3N H 0.613715 0.411071 0.749633 0.020 Uiso 1 1 d R U . . .
C1 C 0.75799(11) 0.42742(8) 0.76084(6) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.84229(11) 0.41550(8) 0.85618(6) 0.0137(3) Uani 1 1 d . . . . .
C3 C 0.88422(11) 0.35751(8) 0.88800(6) 0.0138(3) Uani 1 1 d . . . . .
C4 C 0.96638(11) 0.36807(9) 0.92849(7) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.995399 0.328357 0.949425 0.021 Uiso 1 1 calc R U . . .
C5 C 1.00570(12) 0.43660(9) 0.93817(7) 0.0212(3) Uani 1 1 d . . . . .
H5 H 1.062221 0.443882 0.965368 0.025 Uiso 1 1 calc R U . . .
C6 C 0.96201(12) 0.49458(9) 0.90787(7) 0.0215(3) Uani 1 1 d . . . . .
H6 H 0.988180 0.541605 0.915034 0.026 Uiso 1 1 calc R U . . .
C7 C 0.88043(12) 0.48450(8) 0.86721(7) 0.0180(3) Uani 1 1 d . . . . .
H7 H 0.850732 0.524537 0.846983 0.022 Uiso 1 1 calc R U . . .
C8 C 0.84164(11) 0.21499(8) 0.93343(6) 0.0149(3) Uani 1 1 d . . . . .
C9 C 0.81652(12) 0.24388(9) 0.98732(7) 0.0203(3) Uani 1 1 d . . . . .
H9 H 0.798300 0.293151 0.990339 0.024 Uiso 1 1 calc R U . . .
C10 C 0.81843(13) 0.20001(11) 1.03636(7) 0.0273(4) Uani 1 1 d . . . . .
H10 H 0.801534 0.219410 1.072984 0.033 Uiso 1 1 calc R U . . .
C11 C 0.84485(14) 0.12815(11) 1.03199(8) 0.0308(4) Uani 1 1 d . . . . .
H11 H 0.844402 0.098138 1.065425 0.037 Uiso 1 1 calc R U . . .
C12 C 0.87199(14) 0.09986(10) 0.97892(8) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.891666 0.050815 0.976373 0.034 Uiso 1 1 calc R U . . .
C13 C 0.87053(12) 0.14297(9) 0.92940(7) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.889081 0.123497 0.893086 0.024 Uiso 1 1 calc R U . . .
C14 C 0.90516(11) 0.23179(8) 0.81467(6) 0.0136(3) Uani 1 1 d . . . . .
C15 C 0.86352(12) 0.21770(8) 0.75877(7) 0.0183(3) Uani 1 1 d . . . . .
H15 H 0.792364 0.226740 0.749542 0.022 Uiso 1 1 calc R U . . .
C16 C 0.92684(14) 0.19030(9) 0.71654(7) 0.0244(3) Uani 1 1 d . . . . .
H16 H 0.898969 0.180593 0.678394 0.029 Uiso 1 1 calc R U . . .
C17 C 1.03027(14) 0.17728(9) 0.73029(8) 0.0255(4) Uani 1 1 d . . . . .
H17 H 1.073414 0.159223 0.701242 0.031 Uiso 1 1 calc R U . . .
C18 C 1.07183(13) 0.19024(9) 0.78596(8) 0.0244(3) Uani 1 1 d . . . . .
H18 H 1.142868 0.180603 0.795048 0.029 Uiso 1 1 calc R U . . .
C19 C 1.00949(12) 0.21728(9) 0.82826(7) 0.0190(3) Uani 1 1 d . . . . .
H19 H 1.037632 0.225966 0.866516 0.023 Uiso 1 1 calc R U . . .
C20 C 0.94803(11) 0.42968(8) 0.74106(7) 0.0167(3) Uani 1 1 d . . . . .
H20 H 0.957378 0.400997 0.777717 0.020 Uiso 1 1 calc R U . . .
C21 C 1.02186(12) 0.49328(10) 0.74415(8) 0.0254(4) Uani 1 1 d . . . . .
H21A H 1.009494 0.523768 0.709763 0.038 Uiso 1 1 calc R U . . .
H21B H 1.093421 0.475816 0.745274 0.038 Uiso 1 1 calc R U . . .
H21C H 1.010252 0.521254 0.779404 0.038 Uiso 1 1 calc R U . . .
C22 C 0.96910(14) 0.38154(10) 0.68938(8) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.916545 0.343625 0.686259 0.041 Uiso 1 1 calc R U . . .
H22B H 1.037812 0.359744 0.695007 0.041 Uiso 1 1 calc R U . . .
H22C H 0.966517 0.410246 0.653583 0.041 Uiso 1 1 calc R U . . .
C23 C 0.65397(12) 0.41493(9) 0.66679(6) 0.0178(3) Uani 1 1 d . . . . .
H23 H 0.716437 0.433490 0.647503 0.021 Uiso 1 1 calc R U . . .
C24 C 0.55940(14) 0.45533(11) 0.64298(8) 0.0322(4) Uani 1 1 d . . . . .
H24A H 0.498008 0.438554 0.662507 0.048 Uiso 1 1 calc R U . . .
H24B H 0.550264 0.446641 0.600997 0.048 Uiso 1 1 calc R U . . .
H24C H 0.568817 0.506902 0.650047 0.048 Uiso 1 1 calc R U . . .
C25 C 0.64506(15) 0.33455(10) 0.65582(8) 0.0291(4) Uani 1 1 d . . . . .
H25A H 0.708293 0.310596 0.670788 0.044 Uiso 1 1 calc R U . . .
H25B H 0.635735 0.325710 0.613865 0.044 Uiso 1 1 calc R U . . .
H25C H 0.585429 0.315520 0.675725 0.044 Uiso 1 1 calc R U . . .
P51 P 0.57280(3) 0.21269(2) 0.85556(2) 0.01192(7) Uani 1 1 d . . . . .
N51 N 0.51959(9) 0.34892(7) 0.81352(5) 0.0139(2) Uani 1 1 d . . . . .
N52 N 0.37776(9) 0.41495(7) 0.85000(6) 0.0169(3) Uani 1 1 d . . . . .
H52N H 0.359854 0.458713 0.859929 0.020 Uiso 1 1 d R U . . .
N53 N 0.54441(11) 0.45916(8) 0.85562(7) 0.0265(3) Uani 1 1 d . . . . .
H53N H 0.604385 0.453661 0.841711 0.032 Uiso 1 1 d R U . . .
C51 C 0.47880(11) 0.40609(8) 0.84012(6) 0.0146(3) Uani 1 1 d . . . . .
C52 C 0.45500(11) 0.29733(8) 0.78431(6) 0.0143(3) Uani 1 1 d . . . . .
C53 C 0.47090(11) 0.22516(8) 0.79963(6) 0.0142(3) Uani 1 1 d . . . . .
C54 C 0.40893(12) 0.17149(9) 0.77426(7) 0.0184(3) Uani 1 1 d . . . . .
H54 H 0.418656 0.122734 0.785471 0.022 Uiso 1 1 calc R U . . .
C55 C 0.33270(12) 0.18992(9) 0.73237(7) 0.0220(3) Uani 1 1 d . . . . .
H55 H 0.288968 0.153781 0.715523 0.026 Uiso 1 1 calc R U . . .
C56 C 0.32029(12) 0.26101(10) 0.71506(7) 0.0219(3) Uani 1 1 d . . . . .
H56 H 0.269615 0.272906 0.685422 0.026 Uiso 1 1 calc R U . . .
C57 C 0.38100(12) 0.31477(9) 0.74056(7) 0.0186(3) Uani 1 1 d . . . . .
H57 H 0.372288 0.363236 0.728313 0.022 Uiso 1 1 calc R U . . .
C58 C 0.51499(11) 0.21486(8) 0.92560(6) 0.0146(3) Uani 1 1 d . . . . .
C59 C 0.43143(12) 0.17001(9) 0.93677(7) 0.0203(3) Uani 1 1 d . . . . .
H59 H 0.403142 0.139326 0.907094 0.024 Uiso 1 1 calc R U . . .
C60 C 0.39006(13) 0.17060(10) 0.99147(7) 0.0250(3) Uani 1 1 d . . . . .
H60 H 0.332932 0.140507 0.999212 0.030 Uiso 1 1 calc R U . . .
C61 C 0.43192(13) 0.21504(10) 1.03487(7) 0.0254(4) Uani 1 1 d . . . . .
H61 H 0.403849 0.214744 1.072382 0.030 Uiso 1 1 calc R U . . .
C62 C 0.51465(13) 0.25999(9) 1.02388(7) 0.0231(3) Uani 1 1 d . . . . .
H62 H 0.543057 0.290328 1.053757 0.028 Uiso 1 1 calc R U . . .
C63 C 0.55555(12) 0.26036(8) 0.96903(7) 0.0175(3) Uani 1 1 d . . . . .
H63 H 0.611246 0.291649 0.961095 0.021 Uiso 1 1 calc R U . . .
C64 C 0.62543(11) 0.12392(8) 0.84605(7) 0.0154(3) Uani 1 1 d . . . . .
C65 C 0.64536(12) 0.07880(8) 0.89356(7) 0.0192(3) Uani 1 1 d . . . . .
H65 H 0.625818 0.092874 0.931269 0.023 Uiso 1 1 calc R U . . .
C66 C 0.69401(13) 0.01301(9) 0.88565(8) 0.0240(3) Uani 1 1 d . . . . .
H66 H 0.707309 -0.018040 0.917942 0.029 Uiso 1 1 calc R U . . .
C67 C 0.72301(12) -0.00714(9) 0.83072(8) 0.0260(4) Uani 1 1 d . . . . .
H67 H 0.757218 -0.051720 0.825581 0.031 Uiso 1 1 calc R U . . .
C68 C 0.70247(13) 0.03730(9) 0.78308(8) 0.0259(4) Uani 1 1 d . . . . .
H68 H 0.721552 0.022707 0.745417 0.031 Uiso 1 1 calc R U . . .
C69 C 0.65409(12) 0.10306(9) 0.79044(7) 0.0203(3) Uani 1 1 d . . . . .
H69 H 0.640483 0.133737 0.757953 0.024 Uiso 1 1 calc R U . . .
C70 C 0.30244(12) 0.35949(9) 0.86619(7) 0.0199(3) Uani 1 1 d . . . . .
H70 H 0.328095 0.311365 0.853896 0.024 Uiso 1 1 calc R U . . .
C71 C 0.29225(15) 0.35939(11) 0.93173(8) 0.0334(4) Uani 1 1 d . . . . .
H71A H 0.359936 0.349645 0.950996 0.050 Uiso 1 1 calc R U . . .
H71B H 0.243043 0.322053 0.942330 0.050 Uiso 1 1 calc R U . . .
H71C H 0.267186 0.406391 0.944199 0.050 Uiso 1 1 calc R U . . .
C72 C 0.19949(12) 0.37481(10) 0.83385(8) 0.0276(4) Uani 1 1 d . . . . .
H72A H 0.174582 0.422426 0.844896 0.041 Uiso 1 1 calc R U . . .
H72B H 0.148760 0.338314 0.844072 0.041 Uiso 1 1 calc R U . . .
H72C H 0.208871 0.373563 0.791771 0.041 Uiso 1 1 calc R U . . .
C73 C 0.53150(13) 0.51544(9) 0.89858(7) 0.0226(3) Uani 1 1 d . . . . .
H73A H 0.457056 0.520465 0.907943 0.027 Uiso 0.546(4) 1 d R U P A 1
H73B H 0.465248 0.507122 0.918414 0.027 Uiso 0.454(4) 1 d R U P A 2
C74 C 0.5769(4) 0.5844(2) 0.8834(2) 0.0508(11) Uani 0.546(4) 1 d . . P A 1
H74A H 0.538976 0.604474 0.849287 0.076 Uiso 0.546(4) 1 calc R U P A 1
H74B H 0.649637 0.577415 0.874417 0.076 Uiso 0.546(4) 1 calc R U P A 1
H74C H 0.572687 0.617640 0.916299 0.076 Uiso 0.546(4) 1 calc R U P A 1
C75 C 0.5971(4) 0.4809(3) 0.9525(2) 0.0547(11) Uani 0.546(4) 1 d . . P A 1
H75A H 0.569797 0.433082 0.960919 0.082 Uiso 0.546(4) 1 calc R U P A 1
H75B H 0.591764 0.511718 0.986822 0.082 Uiso 0.546(4) 1 calc R U P A 1
H75C H 0.669865 0.476838 0.942668 0.082 Uiso 0.546(4) 1 calc R U P A 1
C74A C 0.5160(5) 0.5828(3) 0.8563(3) 0.0508(11) Uani 0.454(4) 1 d . . P A 2
H74D H 0.579801 0.591312 0.835809 0.076 Uiso 0.454(4) 1 calc R U P A 2
H74E H 0.499633 0.625449 0.879149 0.076 Uiso 0.454(4) 1 calc R U P A 2
H74F H 0.459035 0.573156 0.827769 0.076 Uiso 0.454(4) 1 calc R U P A 2
C75A C 0.6164(5) 0.5264(4) 0.9425(3) 0.0547(11) Uani 0.454(4) 1 d . . P A 2
H75D H 0.680285 0.537562 0.922959 0.082 Uiso 0.454(4) 1 calc R U P A 2
H75E H 0.626275 0.482597 0.965745 0.082 Uiso 0.454(4) 1 calc R U P A 2
H75F H 0.599092 0.566421 0.968066 0.082 Uiso 0.454(4) 1 calc R U P A 2
B1 B 0.25491(16) 0.60980(11) 0.90214(10) 0.0288(4) Uani 1 1 d . . . B 2
F1 F 0.15166(8) 0.62197(6) 0.91424(5) 0.0338(2) Uani 1 1 d . . . B 2
F2 F 0.31660(10) 0.61275(8) 0.95247(6) 0.0551(4) Uani 1 1 d . . . B 2
F3 F 0.26358(10) 0.54261(7) 0.87678(7) 0.0548(4) Uani 1 1 d . . . B 2
F4 F 0.28702(11) 0.66199(8) 0.86378(7) 0.0610(4) Uani 1 1 d . . . B 2
B2 B 0.81352(17) 0.57057(11) 0.59918(9) 0.0276(4) Uani 1 1 d . . . C 2
F5 F 0.75118(10) 0.53647(6) 0.55710(5) 0.0399(3) Uani 1 1 d . . . C 2
F6 F 0.76279(10) 0.57082(6) 0.65207(5) 0.0428(3) Uani 1 1 d . . . C 2
F7 F 0.83250(9) 0.64064(6) 0.58325(5) 0.0380(3) Uani 1 1 d . . . C 2
F8 F 0.90519(12) 0.53303(9) 0.60856(7) 0.0654(4) Uani 1 1 d . . . C 2
C1S C 0.90168(14) 0.71044(10) 0.46506(8) 0.0279(4) Uani 1 1 d . . . D 2
H1S1 H 0.858103 0.726418 0.496972 0.034 Uiso 1 1 calc R U . D 2
H1S2 H 0.964611 0.687467 0.482708 0.034 Uiso 1 1 calc R U . D 2
C2S C 0.93190(14) 0.77424(10) 0.42961(8) 0.0267(4) Uani 1 1 d . . . D 2
H2S1 H 0.962967 0.757574 0.393382 0.032 Uiso 1 1 calc R U . D 2
H2S2 H 0.984510 0.802886 0.451982 0.032 Uiso 1 1 calc R U . D 2
Cl1S Cl 0.83192(4) 0.64691(2) 0.42044(2) 0.03584(11) Uani 1 1 d . . . D 2
Cl2S Cl 0.82153(4) 0.82939(2) 0.41157(2) 0.03289(10) Uani 1 1 d . . . D 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
Pd N51 2.1283(12) . ?
Pd N1 2.1308(12) . ?
Pd P51 2.2378(4) . ?
Pd P1 2.2447(4) . ?
P1 C14 1.8037(15) . ?
P1 C8 1.8055(15) . ?
P1 C3 1.8137(15) . ?
N1 C1 1.3456(18) . ?
N1 C2 1.4272(18) . ?
N2 C1 1.3450(18) . ?
N2 C20 1.4765(18) . ?
N2 H2N 0.9206 . ?
N3 C1 1.3506(19) . ?
N3 C23 1.4784(19) . ?
N3 H3N 0.8920 . ?
C2 C7 1.395(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.396(2) . ?
C8 C9 1.401(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.520(2) . ?
C20 C22 1.522(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(2) . ?
C23 C25 1.520(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P51 C64 1.8034(15) . ?
P51 C58 1.8048(15) . ?
P51 C53 1.8141(15) . ?
N51 C51 1.3462(19) . ?
N51 C52 1.4211(19) . ?
N52 C51 1.3460(19) . ?
N52 C70 1.4780(19) . ?
N52 H52N 0.8794 . ?
N53 C51 1.340(2) . ?
N53 C73 1.454(2) . ?
N53 H53N 0.8578 . ?
C52 C57 1.395(2) . ?
C52 C53 1.401(2) . ?
C53 C54 1.392(2) . ?
C54 C55 1.390(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.393(2) . ?
C58 C59 1.398(2) . ?
C59 C60 1.388(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(2) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.392(2) . ?
C64 C69 1.401(2) . ?
C65 C66 1.392(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(2) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.517(2) . ?
C70 C72 1.522(2) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.460(4) . ?
C73 C75A 1.472(6) . ?
C73 C74A 1.594(6) . ?
C73 C75 1.604(5) . ?
C73 H73A 0.9999 . ?
C73 H73B 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
B1 F2 1.376(2) . ?
B1 F3 1.386(2) . ?
B1 F4 1.387(3) . ?
B1 F1 1.394(2) . ?
B2 F7 1.379(2) . ?
B2 F8 1.384(2) . ?
B2 F5 1.385(2) . ?
B2 F6 1.406(2) . ?
C1S C2S 1.501(2) . ?
C1S Cl1S 1.7833(19) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl2S 1.7915(19) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
N51 Pd N1 98.94(5) . . ?
N51 Pd P51 79.33(4) . . ?
N1 Pd P51 176.59(3) . . ?
N51 Pd P1 175.76(3) . . ?
N1 Pd P1 80.78(3) . . ?
P51 Pd P1 101.160(14) . . ?
C14 P1 C8 107.00(7) . . ?
C14 P1 C3 106.73(7) . . ?
C8 P1 C3 107.12(7) . . ?
C14 P1 Pd 115.32(5) . . ?
C8 P1 Pd 120.57(5) . . ?
C3 P1 Pd 98.68(5) . . ?
C1 N1 C2 120.97(12) . . ?
C1 N1 Pd 122.55(9) . . ?
C2 N1 Pd 113.40(9) . . ?
C1 N2 C20 126.39(12) . . ?
C1 N2 H2N 115.9 . . ?
C20 N2 H2N 114.0 . . ?
C1 N3 C23 124.55(12) . . ?
C1 N3 H3N 113.9 . . ?
C23 N3 H3N 112.4 . . ?
N2 C1 N1 124.67(13) . . ?
N2 C1 N3 117.86(13) . . ?
N1 C1 N3 117.39(13) . . ?
C7 C2 C3 119.30(13) . . ?
C7 C2 N1 123.31(13) . . ?
C3 C2 N1 117.34(13) . . ?
C4 C3 C2 120.39(14) . . ?
C4 C3 P1 124.93(12) . . ?
C2 C3 P1 114.63(11) . . ?
C5 C4 C3 119.97(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.68(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.74(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.85(15) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 120.03(14) . . ?
C13 C8 P1 121.30(12) . . ?
C9 C8 P1 118.53(12) . . ?
C10 C9 C8 119.62(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.24(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.19(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.34(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.55(16) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C15 C14 C19 119.92(14) . . ?
C15 C14 P1 120.88(11) . . ?
C19 C14 P1 119.17(11) . . ?
C16 C15 C14 119.67(15) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.83(16) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.80(15) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.80(16) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 119.96(15) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C21 109.14(13) . . ?
N2 C20 C22 109.80(13) . . ?
C21 C20 C22 111.16(13) . . ?
N2 C20 H20 108.9 . . ?
C21 C20 H20 108.9 . . ?
C22 C20 H20 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 108.84(13) . . ?
N3 C23 C25 109.46(13) . . ?
C24 C23 C25 111.96(15) . . ?
N3 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C25 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C64 P51 C58 107.57(7) . . ?
C64 P51 C53 107.31(7) . . ?
C58 P51 C53 108.19(7) . . ?
C64 P51 Pd 119.65(5) . . ?
C58 P51 Pd 113.82(5) . . ?
C53 P51 Pd 99.33(5) . . ?
C51 N51 C52 120.96(12) . . ?
C51 N51 Pd 121.88(10) . . ?
C52 N51 Pd 113.46(9) . . ?
C51 N52 C70 127.75(13) . . ?
C51 N52 H52N 115.2 . . ?
C70 N52 H52N 113.4 . . ?
C51 N53 C73 128.39(13) . . ?
C51 N53 H53N 112.7 . . ?
C73 N53 H53N 118.1 . . ?
N53 C51 N52 118.21(13) . . ?
N53 C51 N51 116.55(13) . . ?
N52 C51 N51 125.18(14) . . ?
C57 C52 C53 119.49(14) . . ?
C57 C52 N51 123.58(14) . . ?
C53 C52 N51 116.89(13) . . ?
C54 C53 C52 120.47(14) . . ?
C54 C53 P51 126.25(12) . . ?
C52 C53 P51 113.23(11) . . ?
C55 C54 C53 119.37(15) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 120.19(15) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 120.71(15) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C52 119.63(15) . . ?
C56 C57 H57 120.2 . . ?
C52 C57 H57 120.2 . . ?
C63 C58 C59 120.06(14) . . ?
C63 C58 P51 119.64(11) . . ?
C59 C58 P51 120.29(12) . . ?
C60 C59 C58 119.57(15) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C61 C60 C59 120.14(15) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.49(15) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 119.67(15) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C58 120.04(15) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C65 C64 C69 120.04(14) . . ?
C65 C64 P51 121.01(12) . . ?
C69 C64 P51 118.74(12) . . ?
C66 C65 C64 119.82(15) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 119.96(16) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.50(15) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C69 120.05(16) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 119.63(16) . . ?
C68 C69 H69 120.2 . . ?
C64 C69 H69 120.2 . . ?
N52 C70 C71 109.74(14) . . ?
N52 C70 C72 108.54(13) . . ?
C71 C70 C72 111.84(14) . . ?
N52 C70 H70 108.9 . . ?
C71 C70 H70 108.9 . . ?
C72 C70 H70 108.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N53 C73 C74 114.3(2) . . ?
N53 C73 C75A 117.5(3) . . ?
N53 C73 C74A 99.6(2) . . ?
C75A C73 C74A 112.3(4) . . ?
N53 C73 C75 99.4(2) . . ?
C74 C73 C75 109.4(3) . . ?
N53 C73 H73A 110.7 . . ?
C74 C73 H73A 111.7 . . ?
C75 C73 H73A 110.6 . . ?
N53 C73 H73B 108.9 . . ?
C75A C73 H73B 109.7 . . ?
C74A C73 H73B 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74A H74D 109.5 . . ?
C73 C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73 C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73 C75A H75D 109.5 . . ?
C73 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
F2 B1 F3 109.55(16) . . ?
F2 B1 F4 109.10(17) . . ?
F3 B1 F4 109.40(18) . . ?
F2 B1 F1 110.51(17) . . ?
F3 B1 F1 109.04(16) . . ?
F4 B1 F1 109.22(16) . . ?
F7 B2 F8 110.93(18) . . ?
F7 B2 F5 110.65(15) . . ?
F8 B2 F5 110.20(17) . . ?
F7 B2 F6 108.75(16) . . ?
F8 B2 F6 107.22(16) . . ?
F5 B2 F6 108.99(16) . . ?
C2S C1S Cl1S 110.46(12) . . ?
C2S C1S H1S1 109.6 . . ?
Cl1S C1S H1S1 109.6 . . ?
C2S C1S H1S2 109.6 . . ?
Cl1S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
C1S C2S Cl2S 110.78(13) . . ?
C1S C2S H2S1 109.5 . . ?
Cl2S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
Cl2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_zl71
_database_code_depnum_ccdc_archive 'CCDC 2119588'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H62 Cl2 N6 P2 Pd, 2Cl, C3 H6 O'
_chemical_formula_sum            'C53 H68 Cl4 N6 O P2 Pd'
_chemical_formula_weight         1115.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   21.5183(8)
_cell_length_b                   14.4903(5)
_cell_length_c                   19.5743(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.7950(10)
_cell_angle_gamma                90
_cell_volume                     5495.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.56

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            76236
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         26.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11437
_reflns_number_gt                9766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+3.8492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11437
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd Pd 0.77828(2) 0.27107(2) 0.25660(2) 0.01033(4) Uani 1 1 d . . . . .
P1 P 0.76037(2) 0.11739(3) 0.27827(3) 0.01165(10) Uani 1 1 d . . . . .
P51 P 0.82111(2) 0.40383(3) 0.22748(3) 0.01093(10) Uani 1 1 d . . . . .
Cl1 Cl 0.71922(2) 0.25284(3) 0.12626(2) 0.01608(10) Uani 1 1 d . . . . .
Cl2 Cl 0.85284(2) 0.28109(3) 0.38547(2) 0.01677(10) Uani 1 1 d . . . . .
Cl3 Cl 0.65194(2) 0.34288(3) 0.26666(3) 0.01811(10) Uani 1 1 d . . . . .
Cl4 Cl 0.34843(2) 0.20147(3) 0.06528(3) 0.01970(10) Uani 1 1 d . . . . .
N1 N 0.60784(8) 0.14832(11) 0.17751(9) 0.0187(3) Uani 1 1 d . . . . .
H1N H 0.633143 0.201088 0.188421 0.022 Uiso 1 1 d R U . . .
N2 N 0.50853(9) 0.23563(12) 0.11035(10) 0.0237(4) Uani 1 1 d . . . . .
H2N H 0.461056 0.242433 0.097138 0.028 Uiso 1 1 d R U . . .
N3 N 0.50099(9) 0.10292(13) 0.16981(10) 0.0271(4) Uani 1 1 d . . . . .
H3N H 0.449699 0.117449 0.143077 0.032 Uiso 1 1 d R U . . .
C1 C 0.53842(10) 0.16337(13) 0.15205(11) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.63428(10) 0.06902(13) 0.15735(10) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.70492(10) 0.04803(12) 0.19632(10) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.73037(10) -0.02807(13) 0.17278(11) 0.0180(4) Uani 1 1 d . . . . .
H4 H 0.778161 -0.042331 0.198223 0.022 Uiso 1 1 calc R U . . .
C5 C 0.68738(11) -0.08325(13) 0.11307(11) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.705588 -0.134742 0.097744 0.027 Uiso 1 1 calc R U . . .
C6 C 0.61795(11) -0.06284(14) 0.07606(11) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.588200 -0.100915 0.035483 0.028 Uiso 1 1 calc R U . . .
C7 C 0.59131(11) 0.01267(14) 0.09760(11) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.543448 0.026265 0.071556 0.026 Uiso 1 1 calc R U . . .
C8 C 0.84534(9) 0.06572(12) 0.30825(10) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.88005(10) 0.08761(13) 0.26429(12) 0.0210(4) Uani 1 1 d . . . . .
H9 H 0.858296 0.125539 0.220665 0.025 Uiso 1 1 calc R U . . .
C10 C 0.94572(11) 0.05436(14) 0.28400(13) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.969055 0.069697 0.254018 0.032 Uiso 1 1 calc R U . . .
C11 C 0.97768(11) -0.00113(15) 0.34715(14) 0.0312(5) Uani 1 1 d . . . . .
H11 H 1.022756 -0.024313 0.360333 0.037 Uiso 1 1 calc R U . . .
C12 C 0.94390(11) -0.02292(15) 0.39120(13) 0.0305(5) Uani 1 1 d . . . . .
H12 H 0.965926 -0.061061 0.434641 0.037 Uiso 1 1 calc R U . . .
C13 C 0.87782(10) 0.01079(14) 0.37217(12) 0.0226(4) Uani 1 1 d . . . . .
H13 H 0.855021 -0.003776 0.402849 0.027 Uiso 1 1 calc R U . . .
C14 C 0.72852(9) 0.08415(13) 0.34721(10) 0.0146(4) Uani 1 1 d . . . . .
C15 C 0.71686(10) -0.00878(13) 0.35622(11) 0.0200(4) Uani 1 1 d . . . . .
H15 H 0.726572 -0.054284 0.327274 0.024 Uiso 1 1 calc R U . . .
C16 C 0.69120(11) -0.03522(14) 0.40713(12) 0.0237(4) Uani 1 1 d . . . . .
H16 H 0.683922 -0.098666 0.413542 0.028 Uiso 1 1 calc R U . . .
C17 C 0.67622(11) 0.03134(15) 0.44859(11) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.658756 0.013470 0.483618 0.028 Uiso 1 1 calc R U . . .
C18 C 0.68663(10) 0.12383(14) 0.43909(11) 0.0219(4) Uani 1 1 d . . . . .
H18 H 0.675721 0.169189 0.467206 0.026 Uiso 1 1 calc R U . . .
C19 C 0.71302(10) 0.15083(13) 0.38853(10) 0.0164(4) Uani 1 1 d . . . . .
H19 H 0.720362 0.214316 0.382360 0.020 Uiso 1 1 calc R U . . .
C20 C 0.53801(11) 0.29675(15) 0.07189(13) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.589226 0.298242 0.102627 0.032 Uiso 1 1 calc R U . . .
C21 C 0.52279(13) 0.26088(17) -0.00659(14) 0.0383(6) Uani 1 1 d . . . . .
H21A H 0.542533 0.199013 -0.002351 0.057 Uiso 1 1 calc R U . . .
H21B H 0.543263 0.302419 -0.030707 0.057 Uiso 1 1 calc R U . . .
H21C H 0.472732 0.258023 -0.037417 0.057 Uiso 1 1 calc R U . . .
C22 C 0.51047(12) 0.39223(15) 0.07123(14) 0.0362(6) Uani 1 1 d . . . . .
H22A H 0.459905 0.390600 0.047250 0.054 Uiso 1 1 calc R U . . .
H22B H 0.526442 0.433635 0.042578 0.054 Uiso 1 1 calc R U . . .
H22C H 0.527116 0.414717 0.123447 0.054 Uiso 1 1 calc R U . . .
C23 C 0.52875(11) 0.04806(16) 0.24047(13) 0.0296(5) Uani 1 1 d . . . . .
H23 H 0.580030 0.055857 0.265653 0.036 Uiso 1 1 calc R U . . .
C24 C 0.51313(15) -0.05340(18) 0.22479(16) 0.0493(7) Uani 1 1 d . . . . .
H24A H 0.463206 -0.063298 0.204188 0.074 Uiso 1 1 calc R U . . .
H24B H 0.536508 -0.088309 0.272079 0.074 Uiso 1 1 calc R U . . .
H24C H 0.529552 -0.074470 0.187931 0.074 Uiso 1 1 calc R U . . .
C25 C 0.49991(16) 0.0873(2) 0.29316(16) 0.0538(8) Uani 1 1 d . . . . .
H25A H 0.510472 0.153379 0.300893 0.081 Uiso 1 1 calc R U . . .
H25B H 0.520965 0.055350 0.342109 0.081 Uiso 1 1 calc R U . . .
H25C H 0.449771 0.078505 0.270303 0.081 Uiso 1 1 calc R U . . .
N51 N 0.79304(8) 0.49122(10) 0.35251(9) 0.0158(3) Uani 1 1 d . . . . .
H51N H 0.780353 0.429192 0.346836 0.019 Uiso 1 1 d R U . . .
N52 N 0.72527(8) 0.51332(10) 0.41665(9) 0.0168(3) Uani 1 1 d . . . . .
H52N H 0.698092 0.557285 0.430518 0.020 Uiso 1 1 d R U . . .
N53 N 0.75914(9) 0.63955(11) 0.37068(9) 0.0201(4) Uani 1 1 d . . . . .
H53N H 0.732411 0.670100 0.391529 0.024 Uiso 1 1 d R U . . .
C51 C 0.75886(10) 0.54795(13) 0.37985(10) 0.0163(4) Uani 1 1 d . . . . .
C52 C 0.86087(10) 0.50877(12) 0.36026(10) 0.0147(4) Uani 1 1 d . . . . .
C53 C 0.88185(9) 0.47161(12) 0.30744(10) 0.0128(4) Uani 1 1 d . . . . .
C54 C 0.94897(10) 0.48992(13) 0.31730(11) 0.0165(4) Uani 1 1 d . . . . .
H54 H 0.964097 0.465499 0.282055 0.020 Uiso 1 1 calc R U . . .
C55 C 0.99396(10) 0.54295(13) 0.37738(11) 0.0199(4) Uani 1 1 d . . . . .
H55 H 1.039041 0.555810 0.382390 0.024 Uiso 1 1 calc R U . . .
C56 C 0.97306(10) 0.57711(13) 0.43002(11) 0.0209(4) Uani 1 1 d . . . . .
H56 H 1.004057 0.612386 0.471905 0.025 Uiso 1 1 calc R U . . .
C57 C 0.90682(10) 0.55972(13) 0.42146(11) 0.0195(4) Uani 1 1 d . . . . .
H57 H 0.892647 0.582892 0.457858 0.023 Uiso 1 1 calc R U . . .
C58 C 0.86945(9) 0.36416(12) 0.17637(10) 0.0136(4) Uani 1 1 d . . . . .
C59 C 0.84586(10) 0.38089(13) 0.09892(11) 0.0166(4) Uani 1 1 d . . . . .
H59 H 0.807162 0.419976 0.073272 0.020 Uiso 1 1 calc R U . . .
C60 C 0.87891(10) 0.34044(14) 0.05910(11) 0.0209(4) Uani 1 1 d . . . . .
H60 H 0.862327 0.351320 0.006214 0.025 Uiso 1 1 calc R U . . .
C61 C 0.93566(11) 0.28460(14) 0.09629(12) 0.0232(5) Uani 1 1 d . . . . .
H61 H 0.958317 0.257662 0.068983 0.028 Uiso 1 1 calc R U . . .
C62 C 0.95987(11) 0.26755(13) 0.17348(12) 0.0226(4) Uani 1 1 d . . . . .
H62 H 0.999361 0.229746 0.199022 0.027 Uiso 1 1 calc R U . . .
C63 C 0.92613(10) 0.30598(13) 0.21332(11) 0.0182(4) Uani 1 1 d . . . . .
H63 H 0.941654 0.292644 0.265712 0.022 Uiso 1 1 calc R U . . .
C64 C 0.76301(9) 0.49373(12) 0.16978(10) 0.0132(4) Uani 1 1 d . . . . .
C65 C 0.79007(10) 0.56845(13) 0.14637(11) 0.0172(4) Uani 1 1 d . . . . .
H65 H 0.837892 0.570306 0.158611 0.021 Uiso 1 1 calc R U . . .
C66 C 0.74725(10) 0.63982(13) 0.10535(11) 0.0199(4) Uani 1 1 d . . . . .
H66 H 0.765386 0.689515 0.087947 0.024 Uiso 1 1 calc R U . . .
C67 C 0.67794(10) 0.63867(13) 0.08972(11) 0.0194(4) Uani 1 1 d . . . . .
H67 H 0.648681 0.687948 0.062079 0.023 Uiso 1 1 calc R U . . .
C68 C 0.65132(10) 0.56586(13) 0.11431(11) 0.0179(4) Uani 1 1 d . . . . .
H68 H 0.603966 0.565975 0.104235 0.021 Uiso 1 1 calc R U . . .
C69 C 0.69331(9) 0.49245(13) 0.15367(10) 0.0148(4) Uani 1 1 d . . . . .
H69 H 0.674580 0.441884 0.169419 0.018 Uiso 1 1 calc R U . . .
C70 C 0.73572(10) 0.42111(13) 0.45201(11) 0.0168(4) Uani 1 1 d . . . . .
H70 H 0.741531 0.375265 0.417038 0.020 Uiso 1 1 calc R U . . .
C71 C 0.67085(11) 0.39702(14) 0.46072(12) 0.0240(4) Uani 1 1 d . . . . .
H71A H 0.661673 0.445237 0.490243 0.036 Uiso 1 1 calc R U . . .
H71B H 0.677331 0.337757 0.487077 0.036 Uiso 1 1 calc R U . . .
H71C H 0.631698 0.392526 0.410472 0.036 Uiso 1 1 calc R U . . .
C72 C 0.80005(11) 0.41959(16) 0.52696(12) 0.0302(5) Uani 1 1 d . . . . .
H72A H 0.840288 0.435951 0.518396 0.045 Uiso 1 1 calc R U . . .
H72B H 0.806396 0.357626 0.549057 0.045 Uiso 1 1 calc R U . . .
H72C H 0.795019 0.464206 0.561850 0.045 Uiso 1 1 calc R U . . .
C73 C 0.75901(11) 0.68652(14) 0.30330(12) 0.0242(5) Uani 1 1 d . . . . .
H73 H 0.765623 0.639269 0.269810 0.029 Uiso 1 1 calc R U . . .
C74 C 0.68909(12) 0.73221(15) 0.26015(13) 0.0288(5) Uani 1 1 d . . . . .
H74A H 0.652914 0.684947 0.242733 0.043 Uiso 1 1 calc R U . . .
H74B H 0.688505 0.765465 0.216281 0.043 Uiso 1 1 calc R U . . .
H74C H 0.680770 0.775694 0.293624 0.043 Uiso 1 1 calc R U . . .
C75 C 0.81733(13) 0.75655(17) 0.32702(16) 0.0405(6) Uani 1 1 d . . . . .
H75A H 0.812525 0.801538 0.361795 0.061 Uiso 1 1 calc R U . . .
H75B H 0.815315 0.788543 0.281988 0.061 Uiso 1 1 calc R U . . .
H75C H 0.861739 0.724687 0.352551 0.061 Uiso 1 1 calc R U . . .
O1S O 0.91736(9) 0.69361(13) 0.16077(11) 0.0476(5) Uani 1 1 d . . . . .
C1S C 0.91334(14) 0.7489(2) 0.11328(17) 0.0478(7) Uani 1 1 d . . . . .
C2S C 0.87783(18) 0.8395(2) 0.1052(2) 0.0701(10) Uani 1 1 d . . . . .
H2S1 H 0.834472 0.839437 0.058702 0.105 Uiso 1 1 calc R U . . .
H2S2 H 0.907699 0.889115 0.102600 0.105 Uiso 1 1 calc R U . . .
H2S3 H 0.868026 0.849568 0.149083 0.105 Uiso 1 1 calc R U . . .
C3S C 0.9484(2) 0.7342(3) 0.0626(2) 0.0944(14) Uani 1 1 d . . . . .
H3S1 H 0.982534 0.783133 0.071500 0.142 Uiso 1 1 calc R U . . .
H3S2 H 0.913995 0.735842 0.009445 0.142 Uiso 1 1 calc R U . . .
H3S3 H 0.971602 0.674122 0.073684 0.142 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P51 2.3091(5) . ?
Pd Cl1 2.3177(5) . ?
Pd P1 2.3303(5) . ?
Pd Cl2 2.3316(5) . ?
P1 C8 1.8205(19) . ?
P1 C14 1.8241(18) . ?
P1 C3 1.8279(19) . ?
P51 C64 1.8185(18) . ?
P51 C58 1.8219(18) . ?
P51 C53 1.8281(18) . ?
N1 C1 1.371(2) . ?
N1 C2 1.413(2) . ?
N1 H1N 0.9085 . ?
N2 C1 1.311(3) . ?
N2 C20 1.473(3) . ?
N2 H2N 0.9436 . ?
N3 C1 1.334(3) . ?
N3 C23 1.477(3) . ?
N3 H3N 1.0168 . ?
C2 C7 1.396(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.388(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.391(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.503(3) . ?
C20 C21 1.516(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(3) . ?
C23 C25 1.526(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N51 C51 1.358(2) . ?
N51 C52 1.423(2) . ?
N51 H51N 0.9318 . ?
N52 C51 1.321(2) . ?
N52 C70 1.476(2) . ?
N52 H52N 0.9798 . ?
N53 C51 1.340(2) . ?
N53 C73 1.483(2) . ?
N53 H53N 0.9474 . ?
C52 C57 1.388(3) . ?
C52 C53 1.403(2) . ?
C53 C54 1.397(3) . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.395(3) . ?
C58 C63 1.398(3) . ?
C59 C60 1.393(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.392(3) . ?
C64 C65 1.398(3) . ?
C65 C66 1.385(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.391(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C72 1.517(3) . ?
C70 C71 1.519(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.520(3) . ?
C73 C75 1.521(3) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O1S C1S 1.201(3) . ?
C1S C2S 1.493(4) . ?
C1S C3S 1.500(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?

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
P51 Pd Cl1 84.830(16) . . ?
P51 Pd P1 163.036(17) . . ?
Cl1 Pd P1 92.094(16) . . ?
P51 Pd Cl2 93.125(16) . . ?
Cl1 Pd Cl2 170.957(17) . . ?
P1 Pd Cl2 87.304(16) . . ?
C8 P1 C14 107.51(8) . . ?
C8 P1 C3 103.73(8) . . ?
C14 P1 C3 101.08(8) . . ?
C8 P1 Pd 103.25(6) . . ?
C14 P1 Pd 122.15(6) . . ?
C3 P1 Pd 117.53(6) . . ?
C64 P51 C58 106.71(8) . . ?
C64 P51 C53 100.90(8) . . ?
C58 P51 C53 105.86(8) . . ?
C64 P51 Pd 120.65(6) . . ?
C58 P51 Pd 104.91(6) . . ?
C53 P51 Pd 116.72(6) . . ?
C1 N1 C2 122.37(16) . . ?
C1 N1 H1N 113.5 . . ?
C2 N1 H1N 118.5 . . ?
C1 N2 C20 126.50(17) . . ?
C1 N2 H2N 115.7 . . ?
C20 N2 H2N 116.9 . . ?
C1 N3 C23 123.59(17) . . ?
C1 N3 H3N 111.9 . . ?
C23 N3 H3N 120.0 . . ?
N2 C1 N3 119.89(18) . . ?
N2 C1 N1 120.99(17) . . ?
N3 C1 N1 119.12(18) . . ?
C7 C2 C3 119.60(17) . . ?
C7 C2 N1 120.63(17) . . ?
C3 C2 N1 119.75(16) . . ?
C4 C3 C2 118.61(17) . . ?
C4 C3 P1 121.60(15) . . ?
C2 C3 P1 119.75(14) . . ?
C5 C4 C3 121.37(19) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.49(18) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.48(18) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.45(19) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 119.35(18) . . ?
C13 C8 P1 124.58(14) . . ?
C9 C8 P1 116.01(14) . . ?
C10 C9 C8 120.31(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.28(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.84(19) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C19 C14 C15 119.69(17) . . ?
C19 C14 P1 120.61(14) . . ?
C15 C14 P1 119.64(14) . . ?
C16 C15 C14 120.48(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.69(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.16(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.44(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.52(17) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N2 C20 C22 107.58(18) . . ?
N2 C20 C21 111.13(18) . . ?
C22 C20 C21 113.35(19) . . ?
N2 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 111.7(2) . . ?
N3 C23 C25 108.31(19) . . ?
C24 C23 C25 112.4(2) . . ?
N3 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C51 N51 C52 123.77(15) . . ?
C51 N51 H51N 116.7 . . ?
C52 N51 H51N 114.8 . . ?
C51 N52 C70 126.26(16) . . ?
C51 N52 H52N 116.0 . . ?
C70 N52 H52N 116.5 . . ?
C51 N53 C73 125.13(16) . . ?
C51 N53 H53N 111.5 . . ?
C73 N53 H53N 113.7 . . ?
N52 C51 N53 118.99(16) . . ?
N52 C51 N51 120.22(16) . . ?
N53 C51 N51 120.79(16) . . ?
C57 C52 C53 120.21(17) . . ?
C57 C52 N51 119.96(16) . . ?
C53 C52 N51 119.79(16) . . ?
C54 C53 C52 118.04(17) . . ?
C54 C53 P51 122.10(13) . . ?
C52 C53 P51 119.84(14) . . ?
C55 C54 C53 121.41(17) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 119.82(18) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 119.76(18) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C52 120.71(17) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C59 C58 C63 119.36(17) . . ?
C59 C58 P51 121.15(14) . . ?
C63 C58 P51 118.96(14) . . ?
C60 C59 C58 120.15(18) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120.14(18) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.34(18) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 119.86(19) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C58 120.11(18) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
C69 C64 C65 119.84(17) . . ?
C69 C64 P51 120.85(13) . . ?
C65 C64 P51 119.13(14) . . ?
C66 C65 C64 120.10(17) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 119.95(17) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.08(18) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.56(17) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C64 119.42(17) . . ?
C68 C69 H69 120.3 . . ?
C64 C69 H69 120.3 . . ?
N52 C70 C72 110.81(16) . . ?
N52 C70 C71 107.50(15) . . ?
C72 C70 C71 112.61(16) . . ?
N52 C70 H70 108.6 . . ?
C72 C70 H70 108.6 . . ?
C71 C70 H70 108.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N53 C73 C74 108.21(16) . . ?
N53 C73 C75 110.65(19) . . ?
C74 C73 C75 111.40(18) . . ?
N53 C73 H73 108.8 . . ?
C74 C73 H73 108.8 . . ?
C75 C73 H73 108.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1S C1S C2S 122.0(3) . . ?
O1S C1S C3S 122.0(3) . . ?
C2S C1S C3S 115.9(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_zl34
_database_code_depnum_ccdc_archive 'CCDC 2119581'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 Cl2 N3 P Pd, C3 H6 O'
_chemical_formula_sum            'C28 H36 Cl2 N3 O P Pd'
_chemical_formula_weight         638.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.5730(5)
_cell_length_b                   32.934(2)
_cell_length_c                   21.0930(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.416(3)
_cell_angle_gamma                90
_cell_volume                     5918.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9020
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2624

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            108792
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13609
_reflns_number_gt                11895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+5.1166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13609
_refine_ls_number_parameters     670
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.68838(2) 0.15635(2) 0.58015(2) 0.01249(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78315(6) 0.21206(2) 0.52413(2) 0.02407(9) Uani 1 1 d . . . . .
Cl2 Cl 0.79824(5) 0.18181(2) 0.67724(2) 0.02063(9) Uani 1 1 d . . . . .
P1 P 0.58988(5) 0.10436(2) 0.62809(2) 0.01295(8) Uani 1 1 d . . . . .
N1 N 0.58620(16) 0.12875(4) 0.49969(6) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.76556(17) 0.12854(4) 0.42333(7) 0.0185(3) Uani 1 1 d . . . . .
H2N H 0.790050 0.137208 0.385467 0.022 Uiso 1 1 d R U . . .
N3 N 0.53339(17) 0.16193(4) 0.40108(7) 0.0174(3) Uani 1 1 d . . . . .
H3N H 0.558667 0.167421 0.362573 0.021 Uiso 1 1 d R U . . .
C1 C 0.62874(19) 0.13994(5) 0.44074(8) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.49655(18) 0.09395(5) 0.50314(8) 0.0133(3) Uani 1 1 d . . . . .
C3 C 0.47301(18) 0.07901(5) 0.56385(8) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.3810(2) 0.04449(5) 0.57046(8) 0.0182(3) Uani 1 1 d . . . . .
H4 H 0.366047 0.034866 0.611806 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3119(2) 0.02436(5) 0.51717(9) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.247426 0.001279 0.521458 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3382(2) 0.03844(5) 0.45698(8) 0.0199(4) Uani 1 1 d . . . . .
H6 H 0.292829 0.024264 0.420245 0.024 Uiso 1 1 calc R U . . .
C7 C 0.42851(19) 0.07242(5) 0.44926(8) 0.0169(3) Uani 1 1 d . . . . .
H7 H 0.444758 0.081288 0.407646 0.020 Uiso 1 1 calc R U . . .
C8 C 0.73641(19) 0.06765(5) 0.65922(7) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.6950(2) 0.03243(5) 0.69040(8) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.590501 0.029045 0.700479 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8057(2) 0.00244(6) 0.70667(8) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.776966 -0.021494 0.727674 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9583(2) 0.00741(6) 0.69227(9) 0.0242(4) Uani 1 1 d . . . . .
H11 H 1.034333 -0.013116 0.703380 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9996(2) 0.04205(6) 0.66190(10) 0.0293(4) Uani 1 1 d . . . . .
H12 H 1.104425 0.045348 0.652152 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8895(2) 0.07232(6) 0.64531(9) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.919303 0.096194 0.624435 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4683(2) 0.11519(5) 0.69078(8) 0.0157(3) Uani 1 1 d . . . . .
C15 C 0.3078(2) 0.12193(5) 0.67561(9) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.261225 0.118743 0.632886 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2159(2) 0.13331(6) 0.72306(9) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.106664 0.137908 0.712609 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2831(2) 0.13793(6) 0.78528(9) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.219780 0.145402 0.817593 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4424(2) 0.13171(6) 0.80061(8) 0.0254(4) Uani 1 1 d . . . . .
H18 H 0.488291 0.135050 0.843420 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5359(2) 0.12056(5) 0.75358(8) 0.0208(4) Uani 1 1 d . . . . .
H19 H 0.645512 0.116619 0.764179 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8750(2) 0.09955(6) 0.45759(8) 0.0204(4) Uani 1 1 d . . . . .
H20 H 0.820941 0.086426 0.491884 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0209(2) 0.12110(7) 0.48875(10) 0.0313(5) Uani 1 1 d . . . . .
H21A H 1.075566 0.134166 0.455799 0.047 Uiso 1 1 calc R U . . .
H21B H 1.090880 0.101291 0.512021 0.047 Uiso 1 1 calc R U . . .
H21C H 0.990298 0.141716 0.518495 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9145(2) 0.06685(6) 0.41121(10) 0.0292(4) Uani 1 1 d . . . . .
H22A H 0.817458 0.054241 0.391530 0.044 Uiso 1 1 calc R U . . .
H22B H 0.980880 0.046174 0.434179 0.044 Uiso 1 1 calc R U . . .
H22C H 0.970813 0.079040 0.377987 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3800(2) 0.17783(5) 0.41348(8) 0.0203(4) Uani 1 1 d . . . . .
H23 H 0.349765 0.165002 0.453303 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3897(3) 0.22366(6) 0.42318(10) 0.0318(5) Uani 1 1 d . . . . .
H24A H 0.472472 0.229963 0.457658 0.048 Uiso 1 1 calc R U . . .
H24B H 0.288869 0.233787 0.434433 0.048 Uiso 1 1 calc R U . . .
H24C H 0.413918 0.236699 0.383679 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2588(2) 0.16630(6) 0.35802(9) 0.0273(4) Uani 1 1 d . . . . .
H25A H 0.288059 0.178387 0.318574 0.041 Uiso 1 1 calc R U . . .
H25B H 0.155397 0.176412 0.366176 0.041 Uiso 1 1 calc R U . . .
H25C H 0.254963 0.136681 0.353642 0.041 Uiso 1 1 calc R U . . .
Pd51 Pd 0.56741(2) 0.36740(2) 0.70914(2) 0.01219(3) Uani 1 1 d . . . . .
Cl51 Cl 0.73035(5) 0.32263(2) 0.77719(2) 0.01924(8) Uani 1 1 d . . . . .
Cl52 Cl 0.55942(5) 0.41469(2) 0.78924(2) 0.02101(9) Uani 1 1 d . . . . .
P51 P 0.41779(5) 0.40746(2) 0.64492(2) 0.01199(8) Uani 1 1 d . . . . .
N51 N 0.55899(17) 0.33044(4) 0.63098(7) 0.0166(3) Uani 1 1 d . . . . .
N52 N 0.55958(18) 0.25944(4) 0.64468(8) 0.0246(3) Uani 1 1 d . . . . .
H52N H 0.606724 0.236451 0.644714 0.030 Uiso 1 1 d R U . . .
N53 N 0.7790(2) 0.29012(5) 0.62036(11) 0.0426(5) Uani 1 1 d . . . . .
H53N H 0.813344 0.263262 0.619461 0.051 Uiso 1 1 d R U . . .
C51 C 0.6328(2) 0.29298(5) 0.63247(8) 0.0182(3) Uani 1 1 d . . . . .
C52 C 0.4686(2) 0.34112(5) 0.57517(8) 0.0166(3) Uani 1 1 d . . . . .
C53 C 0.38775(19) 0.37834(5) 0.57262(8) 0.0154(3) Uani 1 1 d . . . . .
C54 C 0.2878(2) 0.38987(5) 0.51887(8) 0.0197(4) Uani 1 1 d . . . . .
H54 H 0.233126 0.414966 0.518612 0.024 Uiso 1 1 calc R U . . .
C55 C 0.2683(2) 0.36480(6) 0.46594(9) 0.0254(4) Uani 1 1 d . . . . .
H55 H 0.199162 0.372249 0.429440 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3518(2) 0.32845(6) 0.46704(9) 0.0269(4) Uani 1 1 d . . . . .
H56 H 0.340366 0.311438 0.430448 0.032 Uiso 1 1 calc R U . . .
C57 C 0.4505(2) 0.31654(5) 0.51986(8) 0.0234(4) Uani 1 1 d . . . . .
H57 H 0.506717 0.291718 0.519102 0.028 Uiso 1 1 calc R U . . .
C58 C 0.22618(19) 0.41961(5) 0.66745(8) 0.0163(3) Uani 1 1 d . . . . .
C59 C 0.1335(2) 0.44915(6) 0.63392(9) 0.0249(4) Uani 1 1 d . . . . .
H59 H 0.175214 0.464902 0.602045 0.030 Uiso 1 1 calc R U . . .
C60 C -0.0193(2) 0.45543(7) 0.64724(11) 0.0355(5) Uani 1 1 d . . . . .
H60 H -0.082556 0.475499 0.624502 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0796(2) 0.43250(7) 0.69357(11) 0.0361(5) Uani 1 1 d . . . . .
H61 H -0.184846 0.436694 0.702215 0.043 Uiso 1 1 calc R U . . .
C62 C 0.0109(2) 0.40372(7) 0.72727(10) 0.0321(5) Uani 1 1 d . . . . .
H62 H -0.031494 0.388284 0.759336 0.038 Uiso 1 1 calc R U . . .
C63 C 0.1649(2) 0.39709(6) 0.71452(9) 0.0222(4) Uani 1 1 d . . . . .
H63 H 0.227716 0.377235 0.737954 0.027 Uiso 1 1 calc R U . . .
C64 C 0.50283(19) 0.45586(5) 0.62762(8) 0.0161(3) Uani 1 1 d . . . . .
C65 C 0.5740(2) 0.46199(6) 0.57229(9) 0.0215(4) Uani 1 1 d . . . . .
H65 H 0.574428 0.440877 0.541623 0.026 Uiso 1 1 calc R U . . .
C66 C 0.6443(2) 0.49904(6) 0.56196(10) 0.0288(4) Uani 1 1 d . . . . .
H66 H 0.692791 0.503223 0.524123 0.035 Uiso 1 1 calc R U . . .
C67 C 0.6442(2) 0.52967(6) 0.60619(11) 0.0348(5) Uani 1 1 d . . . . .
H67 H 0.691460 0.555035 0.598565 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5757(3) 0.52373(6) 0.66167(12) 0.0392(5) Uani 1 1 d . . . . .
H68 H 0.577264 0.544851 0.692413 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5046(2) 0.48702(6) 0.67249(10) 0.0288(4) Uani 1 1 d . . . . .
H69 H 0.457019 0.483037 0.710574 0.035 Uiso 1 1 calc R U . . .
C70 C 0.3958(2) 0.25553(6) 0.65698(10) 0.0279(4) Uani 1 1 d . . . . .
H70 H 0.343230 0.282545 0.650376 0.033 Uiso 1 1 calc R U . . .
C71 C 0.3901(3) 0.24247(8) 0.72557(12) 0.0496(6) Uani 1 1 d . . . . .
H71A H 0.443221 0.216253 0.732733 0.074 Uiso 1 1 calc R U . . .
H71B H 0.280465 0.239864 0.734064 0.074 Uiso 1 1 calc R U . . .
H71C H 0.442904 0.262845 0.754263 0.074 Uiso 1 1 calc R U . . .
C72 C 0.3133(3) 0.22518(7) 0.60997(11) 0.0375(5) Uani 1 1 d . . . . .
H72A H 0.310839 0.235848 0.566499 0.056 Uiso 1 1 calc R U . . .
H72B H 0.205724 0.220841 0.620076 0.056 Uiso 1 1 calc R U . . .
H72C H 0.370353 0.199341 0.613127 0.056 Uiso 1 1 calc R U . . .
C73 C 0.8850(3) 0.32361(8) 0.60985(14) 0.0533(8) Uani 1 1 d D . . . .
H73 H 0.861652 0.346656 0.638182 0.064 Uiso 1 1 calc R U . A 1
C74 C 1.0505(4) 0.31212(15) 0.6256(3) 0.0519(11) Uani 0.688(8) 1 d . U P B 1
H74A H 1.068294 0.303652 0.670375 0.078 Uiso 0.688(8) 1 calc R U P B 1
H74B H 1.117697 0.335443 0.618821 0.078 Uiso 0.688(8) 1 calc R U P B 1
H74C H 1.075905 0.289620 0.598147 0.078 Uiso 0.688(8) 1 calc R U P B 1
C75 C 0.8580(7) 0.3394(2) 0.5359(3) 0.0725(18) Uani 0.688(8) 1 d . . P B 1
H75A H 0.881089 0.317226 0.507336 0.109 Uiso 0.688(8) 1 calc R U P B 1
H75B H 0.927954 0.362324 0.530437 0.109 Uiso 0.688(8) 1 calc R U P B 1
H75C H 0.748659 0.347983 0.525595 0.109 Uiso 0.688(8) 1 calc R U P B 1
C74A C 1.0305(8) 0.3090(4) 0.6531(5) 0.0519(11) Uani 0.312(8) 1 d D U P B 2
H74D H 1.060473 0.281923 0.639546 0.078 Uiso 0.312(8) 1 calc R U P B 2
H74E H 1.006273 0.307869 0.697383 0.078 Uiso 0.312(8) 1 calc R U P B 2
H74F H 1.117447 0.327956 0.649931 0.078 Uiso 0.312(8) 1 calc R U P B 2
C75A C 0.9181(16) 0.3219(5) 0.5524(7) 0.0725(18) Uani 0.312(8) 1 d . . P B 2
H75D H 0.963130 0.295271 0.544576 0.109 Uiso 0.312(8) 1 calc R U P B 2
H75E H 0.994244 0.343192 0.545466 0.109 Uiso 0.312(8) 1 calc R U P B 2
H75F H 0.822333 0.325959 0.523123 0.109 Uiso 0.312(8) 1 calc R U P B 2
O1S O -0.0622(2) 0.33233(5) 0.36291(9) 0.0540(5) Uani 1 1 d . . . . .
C1S C -0.0050(3) 0.26798(8) 0.32367(15) 0.0559(7) Uani 1 1 d . . . . .
H1S1 H 0.097362 0.280231 0.319263 0.084 Uiso 1 1 calc R U . . .
H1S2 H -0.056204 0.260408 0.281444 0.084 Uiso 1 1 calc R U . . .
H1S3 H 0.009510 0.243701 0.350546 0.084 Uiso 1 1 calc R U . . .
C2S C -0.1052(3) 0.29780(7) 0.35373(10) 0.0342(5) Uani 1 1 d . . . . .
C3S C -0.2599(3) 0.28257(8) 0.36987(14) 0.0505(6) Uani 1 1 d . . . . .
H3S1 H -0.318391 0.304960 0.386649 0.076 Uiso 1 1 calc R U . . .
H3S2 H -0.242845 0.261146 0.402143 0.076 Uiso 1 1 calc R U . . .
H3S3 H -0.319955 0.271602 0.331412 0.076 Uiso 1 1 calc R U . . .
O2S O 0.0171(2) 0.45151(7) 0.44908(9) 0.0640(6) Uani 1 1 d . . . . .
C4S C -0.2267(4) 0.41928(13) 0.4320(2) 0.1078(16) Uani 1 1 d . . . . .
H4S1 H -0.215742 0.416888 0.478633 0.162 Uiso 1 1 calc R U . . .
H4S2 H -0.245800 0.392367 0.412901 0.162 Uiso 1 1 calc R U . . .
H4S3 H -0.315091 0.437216 0.418096 0.162 Uiso 1 1 calc R U . . .
C5S C -0.0815(3) 0.43634(7) 0.41172(14) 0.0454(6) Uani 1 1 d . . . . .
C6S C -0.0643(4) 0.43270(9) 0.34235(14) 0.0681(10) Uani 1 1 d . . . . .
H6S1 H 0.031891 0.446530 0.333188 0.102 Uiso 1 1 calc R U . . .
H6S2 H -0.155020 0.445227 0.317407 0.102 Uiso 1 1 calc R U . . .
H6S3 H -0.058493 0.403948 0.330866 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.0351(13) . ?
Pd1 P1 2.2042(4) . ?
Pd1 Cl2 2.3137(4) . ?
Pd1 Cl1 2.3743(4) . ?
P1 C3 1.7982(17) . ?
P1 C14 1.8087(17) . ?
P1 C8 1.8128(17) . ?
N1 C1 1.384(2) . ?
N1 C2 1.386(2) . ?
N2 C1 1.322(2) . ?
N2 C20 1.470(2) . ?
N2 H2N 0.8949 . ?
N3 C1 1.319(2) . ?
N3 C23 1.466(2) . ?
N3 H3N 0.8825 . ?
C2 C3 1.407(2) . ?
C2 C7 1.409(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.385(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.519(3) . ?
C20 C21 1.522(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.523(3) . ?
C23 C24 1.524(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Pd51 N51 2.0442(14) . ?
Pd51 P51 2.1983(4) . ?
Pd51 Cl52 2.3046(4) . ?
Pd51 Cl51 2.3954(4) . ?
P51 C53 1.7957(17) . ?
P51 C58 1.8052(17) . ?
P51 C64 1.8067(17) . ?
N51 C52 1.381(2) . ?
N51 C51 1.385(2) . ?
N52 C51 1.310(2) . ?
N52 C70 1.462(2) . ?
N52 H52N 0.8583 . ?
N53 C51 1.310(2) . ?
N53 C73 1.462(3) . ?
N53 H53N 0.9330 . ?
C52 C53 1.406(2) . ?
C52 C57 1.414(2) . ?
C53 C54 1.395(2) . ?
C54 C55 1.384(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.389(2) . ?
C58 C59 1.397(3) . ?
C59 C60 1.386(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.391(2) . ?
C64 C69 1.395(3) . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.515(3) . ?
C70 C72 1.525(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75A 1.276(14) . ?
C73 C74 1.470(5) . ?
C73 C74A 1.538(3) . ?
C73 C75 1.636(7) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O1S C2S 1.204(3) . ?
C1S C2S 1.492(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.492(3) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O2S C5S 1.198(3) . ?
C4S C5S 1.473(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S C6S 1.492(4) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

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
N1 Pd1 P1 83.35(4) . . ?
N1 Pd1 Cl2 174.11(4) . . ?
P1 Pd1 Cl2 90.820(16) . . ?
N1 Pd1 Cl1 93.99(4) . . ?
P1 Pd1 Cl1 176.942(17) . . ?
Cl2 Pd1 Cl1 91.861(17) . . ?
C3 P1 C14 108.93(8) . . ?
C3 P1 C8 105.58(7) . . ?
C14 P1 C8 107.43(8) . . ?
C3 P1 Pd1 102.98(5) . . ?
C14 P1 Pd1 117.63(6) . . ?
C8 P1 Pd1 113.50(6) . . ?
C1 N1 C2 118.07(13) . . ?
C1 N1 Pd1 119.86(11) . . ?
C2 N1 Pd1 121.00(10) . . ?
C1 N2 C20 125.81(14) . . ?
C1 N2 H2N 117.5 . . ?
C20 N2 H2N 116.4 . . ?
C1 N3 C23 126.00(14) . . ?
C1 N3 H3N 119.9 . . ?
C23 N3 H3N 114.1 . . ?
N3 C1 N2 119.07(15) . . ?
N3 C1 N1 120.61(15) . . ?
N2 C1 N1 120.32(15) . . ?
N1 C2 C3 118.25(14) . . ?
N1 C2 C7 123.75(15) . . ?
C3 C2 C7 118.00(15) . . ?
C4 C3 C2 120.95(15) . . ?
C4 C3 P1 125.08(13) . . ?
C2 C3 P1 113.52(12) . . ?
C5 C4 C3 120.30(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.92(16) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 121.82(16) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.97(16) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C13 C8 C9 119.21(16) . . ?
C13 C8 P1 118.94(13) . . ?
C9 C8 P1 121.42(13) . . ?
C10 C9 C8 120.30(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.92(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.95(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.63(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.98(17) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C19 119.47(16) . . ?
C15 C14 P1 119.87(13) . . ?
C19 C14 P1 120.40(13) . . ?
C16 C15 C14 120.05(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.19(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.12(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.29(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.87(17) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
N2 C20 C22 108.65(14) . . ?
N2 C20 C21 110.99(15) . . ?
C22 C20 C21 112.15(16) . . ?
N2 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C25 108.82(14) . . ?
N3 C23 C24 109.96(15) . . ?
C25 C23 C24 111.84(16) . . ?
N3 C23 H23 108.7 . . ?
C25 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N51 Pd51 P51 83.97(4) . . ?
N51 Pd51 Cl52 172.99(4) . . ?
P51 Pd51 Cl52 89.031(16) . . ?
N51 Pd51 Cl51 94.72(4) . . ?
P51 Pd51 Cl51 178.691(16) . . ?
Cl52 Pd51 Cl51 92.277(16) . . ?
C53 P51 C58 107.07(8) . . ?
C53 P51 C64 108.82(8) . . ?
C58 P51 C64 104.91(8) . . ?
C53 P51 Pd51 102.78(6) . . ?
C58 P51 Pd51 117.15(6) . . ?
C64 P51 Pd51 115.66(5) . . ?
C52 N51 C51 117.26(14) . . ?
C52 N51 Pd51 120.10(11) . . ?
C51 N51 Pd51 122.49(11) . . ?
C51 N52 C70 126.88(15) . . ?
C51 N52 H52N 120.5 . . ?
C70 N52 H52N 112.6 . . ?
C51 N53 C73 126.85(18) . . ?
C51 N53 H53N 112.5 . . ?
C73 N53 H53N 120.6 . . ?
N52 C51 N53 117.88(17) . . ?
N52 C51 N51 121.83(15) . . ?
N53 C51 N51 120.28(17) . . ?
N51 C52 C53 118.83(15) . . ?
N51 C52 C57 123.81(16) . . ?
C53 C52 C57 117.35(16) . . ?
C54 C53 C52 121.58(15) . . ?
C54 C53 P51 124.16(13) . . ?
C52 C53 P51 114.20(12) . . ?
C55 C54 C53 120.08(17) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 118.92(17) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 121.71(17) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 120.29(17) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C63 C58 C59 119.65(16) . . ?
C63 C58 P51 119.87(14) . . ?
C59 C58 P51 120.24(13) . . ?
C60 C59 C58 119.88(19) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.65(18) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 120.1(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 119.78(19) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C69 119.33(16) . . ?
C65 C64 P51 121.48(14) . . ?
C69 C64 P51 119.09(14) . . ?
C66 C65 C64 119.87(18) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.32(19) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 120.28(18) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 120.0(2) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 120.17(19) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
N52 C70 C71 109.19(18) . . ?
N52 C70 C72 109.09(16) . . ?
C71 C70 C72 111.88(18) . . ?
N52 C70 H70 108.9 . . ?
C71 C70 H70 108.9 . . ?
C72 C70 H70 108.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75A C73 N53 108.6(7) . . ?
N53 C73 C74 111.8(3) . . ?
C75A C73 C74A 107.3(7) . . ?
N53 C73 C74A 98.7(5) . . ?
N53 C73 C75 111.1(3) . . ?
C74 C73 C75 109.1(3) . . ?
N53 C73 H73 108.2 . . ?
C74 C73 H73 108.2 . . ?
C75 C73 H73 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74A H74D 109.5 . . ?
C73 C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73 C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73 C75A H75D 109.5 . . ?
C73 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 120.6(2) . . ?
O1S C2S C3S 123.0(2) . . ?
C1S C2S C3S 116.4(2) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O2S C5S C4S 121.6(3) . . ?
O2S C5S C6S 122.6(2) . . ?
C4S C5S C6S 115.7(3) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_zl74
_database_code_depnum_ccdc_archive 'CCDC 2119579'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 N3 P Se'
_chemical_formula_sum            'C25 H30 N3 P Se'
_chemical_formula_weight         482.45

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.1735(4)
_cell_length_b                   9.6026(3)
_cell_length_c                   17.3982(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.2100(10)
_cell_angle_gamma                90
_cell_volume                     2354.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.97

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.680
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            60794
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6856
_reflns_number_gt                6451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.6940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6856
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Se Se 0.28477(2) 0.50596(2) 0.46242(2) 0.02620(5) Uani 1 1 d . . . A 1
P P 0.25807(2) 0.44640(3) 0.57590(2) 0.01781(7) Uani 1 1 d . . . A 1
N1 N 0.19226(8) 0.44599(12) 0.73535(6) 0.0229(2) Uani 1 1 d . . . A 1
N2 N 0.18165(8) 0.27122(14) 0.82320(7) 0.0277(3) Uani 1 1 d . . . A 1
H2N H 0.207627 0.228173 0.861057 0.033 Uiso 1 1 d R U . A 1
N3 N 0.31243(9) 0.41718(14) 0.83835(7) 0.0300(3) Uani 1 1 d . . . A 1
H3N H 0.342283 0.487391 0.817046 0.036 Uiso 1 1 d R U . A 1
C1 C 0.22722(9) 0.38344(14) 0.79892(7) 0.0223(2) Uani 1 1 d . . . A 1
C2 C 0.22300(9) 0.57595(13) 0.71414(7) 0.0200(2) Uani 1 1 d . . . A 1
C3 C 0.24737(9) 0.59578(13) 0.63822(7) 0.0192(2) Uani 1 1 d . . . A 1
C4 C 0.27074(11) 0.72811(14) 0.61303(8) 0.0268(3) Uani 1 1 d . . . A 1
H4 H 0.286426 0.740411 0.561744 0.032 Uiso 1 1 calc R U . A 1
C5 C 0.27127(11) 0.84189(15) 0.66226(9) 0.0312(3) Uani 1 1 d . . . A 1
H5 H 0.287533 0.931623 0.644854 0.037 Uiso 1 1 calc R U . A 1
C6 C 0.24795(10) 0.82391(15) 0.73694(9) 0.0277(3) Uani 1 1 d . . . A 1
H6 H 0.248682 0.901595 0.770810 0.033 Uiso 1 1 calc R U . A 1
C7 C 0.22357(10) 0.69358(15) 0.76258(8) 0.0252(3) Uani 1 1 d . . . A 1
H7 H 0.206948 0.683318 0.813727 0.030 Uiso 1 1 calc R U . A 1
C8 C 0.15117(9) 0.34300(13) 0.57282(7) 0.0190(2) Uani 1 1 d . . . A 1
C9 C 0.15451(10) 0.19903(14) 0.56240(8) 0.0230(2) Uani 1 1 d . . . A 1
H9 H 0.213333 0.154629 0.557046 0.028 Uiso 1 1 calc R U . A 1
C10 C 0.07182(11) 0.12062(15) 0.55986(8) 0.0280(3) Uani 1 1 d . . . A 1
H10 H 0.074412 0.022311 0.554322 0.034 Uiso 1 1 calc R U . A 1
C11 C -0.01432(10) 0.18569(17) 0.56539(8) 0.0300(3) Uani 1 1 d . . . A 1
H11 H -0.070690 0.131831 0.564049 0.036 Uiso 1 1 calc R U . A 1
C12 C -0.01859(10) 0.32895(17) 0.57286(8) 0.0287(3) Uani 1 1 d . . . A 1
H12 H -0.078087 0.373521 0.575009 0.034 Uiso 1 1 calc R U . A 1
C13 C 0.06416(9) 0.40776(15) 0.57722(8) 0.0237(2) Uani 1 1 d . . . A 1
H13 H 0.061239 0.505945 0.583214 0.028 Uiso 1 1 calc R U . A 1
C14 C 0.35527(9) 0.34390(13) 0.62432(7) 0.0199(2) Uani 1 1 d . . . A 1
C15 C 0.34127(10) 0.23948(14) 0.67788(8) 0.0240(3) Uani 1 1 d . . . A 1
H15 H 0.278747 0.214408 0.687399 0.029 Uiso 1 1 calc R U . A 1
C16 C 0.41910(10) 0.17219(15) 0.71731(9) 0.0281(3) Uani 1 1 d . . . A 1
H16 H 0.409397 0.100462 0.753236 0.034 Uiso 1 1 calc R U . A 1
C17 C 0.51024(11) 0.20911(17) 0.70449(9) 0.0325(3) Uani 1 1 d . . . A 1
H17 H 0.563052 0.164169 0.732308 0.039 Uiso 1 1 calc R U . A 1
C18 C 0.52457(10) 0.31148(19) 0.65116(10) 0.0363(3) Uani 1 1 d . . . A 1
H18 H 0.587332 0.336645 0.642384 0.044 Uiso 1 1 calc R U . A 1
C19 C 0.44757(10) 0.37795(17) 0.61022(9) 0.0291(3) Uani 1 1 d . . . A 1
H19 H 0.457857 0.446530 0.572668 0.035 Uiso 1 1 calc R U . A 1
C20 C 0.08235(9) 0.24042(14) 0.79562(8) 0.0228(2) Uani 1 1 d . . . A 1
H20 H 0.063537 0.298183 0.748631 0.027 Uiso 1 1 calc R U . A 1
C21 C 0.07154(11) 0.08804(16) 0.77351(9) 0.0314(3) Uani 1 1 d . . . A 1
H21A H 0.109001 0.068100 0.730643 0.047 Uiso 1 1 calc R U . A 1
H21B H 0.004539 0.067603 0.757539 0.047 Uiso 1 1 calc R U . A 1
H21C H 0.094090 0.029933 0.818049 0.047 Uiso 1 1 calc R U . A 1
C22 C 0.01934(11) 0.27956(18) 0.85751(10) 0.0348(3) Uani 1 1 d . . . A 1
H22A H 0.037565 0.224740 0.904277 0.052 Uiso 1 1 calc R U . A 1
H22B H -0.047052 0.260267 0.838682 0.052 Uiso 1 1 calc R U . A 1
H22C H 0.026841 0.378917 0.869504 0.052 Uiso 1 1 calc R U . A 1
C23 C 0.34876(11) 0.38118(18) 0.91808(8) 0.0310(3) Uani 1 1 d . . . A 1
H23 H 0.310949 0.301509 0.935537 0.037 Uiso 1 1 calc R U . A 1
C24 C 0.45081(15) 0.3364(4) 0.91937(14) 0.0753(9) Uani 1 1 d . . . A 1
H24A H 0.454345 0.252530 0.887738 0.113 Uiso 1 1 calc R U . A 1
H24B H 0.476892 0.316377 0.972704 0.113 Uiso 1 1 calc R U . A 1
H24C H 0.487577 0.411256 0.898522 0.113 Uiso 1 1 calc R U . A 1
C25 C 0.3362(2) 0.5053(2) 0.96944(13) 0.0654(7) Uani 1 1 d . . . A 1
H25A H 0.370623 0.585306 0.951321 0.098 Uiso 1 1 calc R U . A 1
H25B H 0.361257 0.483055 1.022733 0.098 Uiso 1 1 calc R U . A 1
H25C H 0.268593 0.528099 0.967548 0.098 Uiso 1 1 calc R U . A 1


_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
Se P 2.1284(3) . ?
P C8 1.8075(13) . ?
P C3 1.8143(13) . ?
P C14 1.8236(13) . ?
N1 C1 1.3080(17) . ?
N1 C2 1.3849(17) . ?
N2 C1 1.3475(17) . ?
N2 C20 1.4671(16) . ?
N2 H2N 0.8294 . ?
N3 C1 1.3620(17) . ?
N3 C23 1.4678(18) . ?
N3 H3N 0.8972 . ?
C2 C7 1.4088(18) . ?
C2 C3 1.4139(17) . ?
C3 C4 1.3957(18) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.3906(18) . ?
C8 C9 1.3957(18) . ?
C9 C10 1.3898(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3910(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.3957(18) . ?
C14 C15 1.3976(18) . ?
C15 C16 1.3932(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.517(2) . ?
C20 C22 1.519(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.507(3) . ?
C23 C25 1.512(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C8 P C3 109.15(6) . . ?
C8 P C14 107.83(6) . . ?
C3 P C14 104.98(6) . . ?
C8 P Se 110.66(4) . . ?
C3 P Se 112.13(4) . . ?
C14 P Se 111.86(4) . . ?
C1 N1 C2 122.53(11) . . ?
C1 N2 C20 122.28(11) . . ?
C1 N2 H2N 117.4 . . ?
C20 N2 H2N 119.1 . . ?
C1 N3 C23 128.42(12) . . ?
C1 N3 H3N 113.8 . . ?
C23 N3 H3N 115.8 . . ?
N1 C1 N2 118.80(12) . . ?
N1 C1 N3 123.42(12) . . ?
N2 C1 N3 117.47(12) . . ?
N1 C2 C7 123.01(12) . . ?
N1 C2 C3 119.07(11) . . ?
C7 C2 C3 117.69(12) . . ?
C4 C3 C2 120.41(12) . . ?
C4 C3 P 119.62(10) . . ?
C2 C3 P 119.77(9) . . ?
C5 C4 C3 120.57(13) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.65(13) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.51(13) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.16(13) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C13 C8 C9 119.53(12) . . ?
C13 C8 P 119.88(10) . . ?
C9 C8 P 120.52(10) . . ?
C10 C9 C8 120.03(13) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.02(14) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.22(13) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.05(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.08(13) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C19 C14 C15 119.25(12) . . ?
C19 C14 P 117.91(10) . . ?
C15 C14 P 122.73(10) . . ?
C16 C15 C14 119.94(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.40(14) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.95(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.38(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.04(14) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C21 110.15(12) . . ?
N2 C20 C22 109.58(12) . . ?
C21 C20 C22 111.57(12) . . ?
N2 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C22 C20 H20 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 108.63(15) . . ?
N3 C23 C25 108.73(16) . . ?
C24 C23 C25 113.0(2) . . ?
N3 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C25 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_zl35
_database_code_depnum_ccdc_archive 'CCDC 2119582'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Cl N3 O P Pt S, Cl'
_chemical_formula_sum            'C27 H36 Cl2 N3 O P Pt S'
_chemical_formula_weight         747.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.5803(2)
_cell_length_b                   10.3485(2)
_cell_length_c                   21.2730(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.1950(10)
_cell_angle_gamma                90
_cell_volume                     2972.16(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    5.050
_shelx_estimated_absorpt_T_min   0.231
_shelx_estimated_absorpt_T_max   0.353
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            20069
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6828
_reflns_number_gt                5928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+0.0768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6828
_refine_ls_number_parameters     340
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Pt Pt 0.23276(2) 0.43540(2) 0.55610(2) 0.01501(3) Uani 1 1 d . . . . .
S S 0.23345(5) 0.49167(6) 0.45532(3) 0.01993(14) Uani 1 1 d . . . . .
P P 0.24897(4) 0.22453(6) 0.53806(3) 0.01414(13) Uani 1 1 d . . . . .
Cl1 Cl 0.24067(5) 0.65591(6) 0.58550(3) 0.02540(15) Uani 1 1 d . . . . .
Cl2 Cl 0.28267(5) 0.72864(6) 0.81213(3) 0.02451(14) Uani 1 1 d . . . . .
O O 0.21019(14) 0.39248(18) 0.40644(9) 0.0263(4) Uani 1 1 d . . . . .
N1 N 0.22922(15) 0.37677(19) 0.64765(10) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.16992(14) 0.53611(19) 0.71241(10) 0.0184(5) Uani 1 1 d . . . . .
H2N H 0.193264 0.605419 0.739448 0.022 Uiso 1 1 d R U . . .
N3 N 0.33348(15) 0.4854(2) 0.72739(10) 0.0213(5) Uani 1 1 d . . . . .
H3N H 0.334049 0.541603 0.761152 0.026 Uiso 1 1 d R U . . .
C1 C 0.24457(19) 0.4671(2) 0.69632(12) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.23602(16) 0.2447(2) 0.66272(12) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.24050(16) 0.1563(2) 0.61415(12) 0.0145(5) Uani 1 1 d . . . . .
C4 C 0.24314(17) 0.0225(2) 0.62733(13) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.246140 -0.037488 0.593780 0.021 Uiso 1 1 calc R U . . .
C5 C 0.24143(18) -0.0218(2) 0.68764(14) 0.0206(6) Uani 1 1 d . . . . .
H5 H 0.243423 -0.111939 0.696170 0.025 Uiso 1 1 calc R U . . .
C6 C 0.23674(18) 0.0666(2) 0.73646(13) 0.0212(6) Uani 1 1 d . . . . .
H6 H 0.235557 0.035717 0.778422 0.025 Uiso 1 1 calc R U . . .
C7 C 0.23374(18) 0.1984(2) 0.72549(12) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.230206 0.257213 0.759455 0.024 Uiso 1 1 calc R U . . .
C8 C 0.16156(17) 0.1430(2) 0.48140(12) 0.0155(5) Uani 1 1 d . . . . .
C9 C 0.06287(18) 0.1826(2) 0.47708(13) 0.0217(6) Uani 1 1 d . . . . .
H9 H 0.044132 0.253025 0.501834 0.026 Uiso 1 1 calc R U . . .
C10 C -0.00747(19) 0.1190(3) 0.43669(14) 0.0250(6) Uani 1 1 d . . . . .
H10 H -0.074935 0.144625 0.434455 0.030 Uiso 1 1 calc R U . . .
C11 C 0.01972(19) 0.0182(3) 0.39941(13) 0.0241(6) Uani 1 1 d . . . . .
H11 H -0.028931 -0.024436 0.371330 0.029 Uiso 1 1 calc R U . . .
C12 C 0.11727(19) -0.0205(3) 0.40299(13) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.135817 -0.089306 0.377177 0.028 Uiso 1 1 calc R U . . .
C13 C 0.18839(19) 0.0409(2) 0.44415(13) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.255443 0.013322 0.446962 0.023 Uiso 1 1 calc R U . . .
C14 C 0.37346(17) 0.1900(2) 0.51817(12) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.39841(19) 0.2062(2) 0.45693(13) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.349032 0.229504 0.423797 0.026 Uiso 1 1 calc R U . . .
C16 C 0.49600(19) 0.1881(3) 0.44434(14) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.513388 0.199600 0.402626 0.032 Uiso 1 1 calc R U . . .
C17 C 0.56745(19) 0.1535(3) 0.49255(15) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.633685 0.139768 0.483602 0.033 Uiso 1 1 calc R U . . .
C18 C 0.54365(19) 0.1388(3) 0.55356(14) 0.0250(6) Uani 1 1 d . . . . .
H18 H 0.593435 0.116147 0.586560 0.030 Uiso 1 1 calc R U . . .
C19 C 0.44688(17) 0.1572(2) 0.56647(13) 0.0197(6) Uani 1 1 d . . . . .
H19 H 0.430396 0.147309 0.608480 0.024 Uiso 1 1 calc R U . . .
C20 C 0.06707(18) 0.5280(3) 0.68322(14) 0.0229(6) Uani 1 1 d . . . . .
H20 H 0.066878 0.517759 0.636461 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0151(2) 0.4142(3) 0.70892(15) 0.0331(7) Uani 1 1 d . . . . .
H21A H 0.045467 0.333887 0.695942 0.050 Uiso 1 1 calc R U . . .
H21B H -0.055050 0.415561 0.692347 0.050 Uiso 1 1 calc R U . . .
H21C H 0.021185 0.418933 0.755181 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0170(2) 0.6550(3) 0.69679(16) 0.0357(8) Uani 1 1 d . . . . .
H22A H 0.013268 0.662993 0.742372 0.054 Uiso 1 1 calc R U . . .
H22B H -0.049946 0.656602 0.674455 0.054 Uiso 1 1 calc R U . . .
H22C H 0.055569 0.727055 0.682298 0.054 Uiso 1 1 calc R U . . .
C23 C 0.42668(19) 0.4280(3) 0.71314(15) 0.0286(7) Uani 1 1 d . . . . .
H23 H 0.412685 0.361630 0.679170 0.034 Uiso 1 1 calc R U . A 1
C24 C 0.4925(8) 0.5403(11) 0.6880(6) 0.046(2) Uani 0.549(16) 1 d . U P B 1
H24A H 0.458793 0.576120 0.648815 0.069 Uiso 0.549(16) 1 calc R U P B 1
H24B H 0.556959 0.505195 0.679815 0.069 Uiso 0.549(16) 1 calc R U P B 1
H24C H 0.502395 0.608645 0.719960 0.069 Uiso 0.549(16) 1 calc R U P B 1
C25 C 0.4825(14) 0.3657(13) 0.7701(9) 0.046(2) Uani 0.549(16) 1 d . U P B 1
H25A H 0.495509 0.430049 0.803765 0.068 Uiso 0.549(16) 1 calc R U P B 1
H25B H 0.545413 0.331357 0.758714 0.068 Uiso 0.549(16) 1 calc R U P B 1
H25C H 0.442841 0.295066 0.784963 0.068 Uiso 0.549(16) 1 calc R U P B 1
C24A C 0.4762(10) 0.4968(14) 0.6679(7) 0.046(2) Uani 0.451(16) 1 d . U P B 2
H24D H 0.433613 0.500860 0.627751 0.069 Uiso 0.451(16) 1 calc R U P B 2
H24E H 0.538056 0.452273 0.661535 0.069 Uiso 0.451(16) 1 calc R U P B 2
H24F H 0.491123 0.584606 0.683360 0.069 Uiso 0.451(16) 1 calc R U P B 2
C25A C 0.4871(18) 0.4069(17) 0.7762(11) 0.046(2) Uani 0.451(16) 1 d . U P B 2
H25D H 0.547979 0.360107 0.769825 0.068 Uiso 0.451(16) 1 calc R U P B 2
H25E H 0.448445 0.356328 0.803780 0.068 Uiso 0.451(16) 1 calc R U P B 2
H25F H 0.504156 0.490705 0.795954 0.068 Uiso 0.451(16) 1 calc R U P B 2
C31 C 0.1543(2) 0.6253(3) 0.43598(14) 0.0330(7) Uani 1 1 d . . . . .
H31A H 0.164221 0.656964 0.393710 0.049 Uiso 1 1 calc R U . . .
H31B H 0.169597 0.694405 0.466991 0.049 Uiso 1 1 calc R U . . .
H31C H 0.085160 0.598411 0.436538 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3510(2) 0.5563(3) 0.44652(14) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.400385 0.486849 0.450155 0.043 Uiso 1 1 calc R U . . .
H32B H 0.368418 0.620804 0.479597 0.043 Uiso 1 1 calc R U . . .
H32C H 0.349824 0.597269 0.404907 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1 2.045(2) . ?
Pt S 2.2225(7) . ?
Pt P 2.2307(6) . ?
Pt Cl1 2.3655(6) . ?
S O 1.4709(19) . ?
S C32 1.760(3) . ?
S C31 1.773(3) . ?
P C3 1.781(2) . ?
P C8 1.807(3) . ?
P C14 1.822(2) . ?
N1 C1 1.394(3) . ?
N1 C2 1.405(3) . ?
N2 C1 1.315(3) . ?
N2 C20 1.468(3) . ?
N2 H2N 0.9520 . ?
N3 C1 1.326(3) . ?
N3 C23 1.460(3) . ?
N3 H3N 0.9235 . ?
C2 C3 1.386(3) . ?
C2 C7 1.422(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.392(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.506(4) . ?
C20 C22 1.521(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24A 1.423(13) . ?
C23 C25 1.503(18) . ?
C23 C25A 1.51(2) . ?
C23 C24 1.594(11) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
N1 Pt S 177.66(6) . . ?
N1 Pt P 83.48(6) . . ?
S Pt P 94.57(2) . . ?
N1 Pt Cl1 92.26(6) . . ?
S Pt Cl1 89.85(2) . . ?
P Pt Cl1 170.64(2) . . ?
O S C32 108.55(13) . . ?
O S C31 107.56(13) . . ?
C32 S C31 102.33(14) . . ?
O S Pt 118.43(8) . . ?
C32 S Pt 107.49(10) . . ?
C31 S Pt 111.26(10) . . ?
C3 P C8 108.60(11) . . ?
C3 P C14 106.62(11) . . ?
C8 P C14 108.22(11) . . ?
C3 P Pt 102.37(8) . . ?
C8 P Pt 120.11(8) . . ?
C14 P Pt 110.06(8) . . ?
C1 N1 C2 118.8(2) . . ?
C1 N1 Pt 119.43(16) . . ?
C2 N1 Pt 119.88(16) . . ?
C1 N2 C20 125.7(2) . . ?
C1 N2 H2N 110.5 . . ?
C20 N2 H2N 122.6 . . ?
C1 N3 C23 127.0(2) . . ?
C1 N3 H3N 114.1 . . ?
C23 N3 H3N 118.9 . . ?
N2 C1 N3 118.6(2) . . ?
N2 C1 N1 120.0(2) . . ?
N3 C1 N1 121.4(2) . . ?
C3 C2 N1 118.6(2) . . ?
C3 C2 C7 119.0(2) . . ?
N1 C2 C7 122.3(2) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 P 115.36(18) . . ?
C4 C3 P 124.50(19) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C13 C8 C9 119.6(2) . . ?
C13 C8 P 122.72(18) . . ?
C9 C8 P 117.65(19) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 119.5(2) . . ?
C15 C14 P 121.3(2) . . ?
C19 C14 P 118.97(19) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
N2 C20 C21 110.6(2) . . ?
N2 C20 C22 107.1(2) . . ?
C21 C20 C22 111.7(2) . . ?
N2 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C22 C20 H20 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24A C23 N3 114.9(6) . . ?
N3 C23 C25 112.3(8) . . ?
C24A C23 C25A 114.9(11) . . ?
N3 C23 C25A 105.9(9) . . ?
N3 C23 C24 107.7(4) . . ?
C25 C23 C24 109.3(7) . . ?
N3 C23 H23 109.2 . . ?
C25 C23 H23 109.2 . . ?
C24 C23 H23 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
S C31 H31A 109.5 . . ?
S C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S C32 H32A 109.5 . . ?
S C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_zl32b_sq
_database_code_depnum_ccdc_archive 'CCDC 2119584'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
#_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 Cl2 N3 P Pt, 0.4(C H2 Cl2)'
_chemical_formula_sum            'C25.40 H30.80 Cl2.80 N3 P Pt'
_chemical_formula_weight         703.45

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   25.1425(13)
_cell_length_b                   25.1425(13)
_cell_length_c                   8.4349(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5332.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
#_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used    9678
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.89

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             2758
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    5.623
_shelx_estimated_absorpt_T_min   0.275
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
#_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            57467
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6354
_reflns_number_gt                6032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0087P)²+38.6670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6354
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.19715(2) 0.55002(2) 0.41575(2) 0.01178(5) Uani 1 1 d . . . . .
Cl1 Cl 0.22287(4) 0.63711(4) 0.34657(15) 0.0200(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11966(4) 0.55790(4) 0.26940(13) 0.0172(2) Uani 1 1 d . . . . .
P1 P 0.17665(4) 0.47050(4) 0.50381(14) 0.0123(2) Uani 1 1 d . . . . .
N1 N 0.26527(14) 0.53896(15) 0.5407(5) 0.0149(7) Uani 1 1 d . . . . .
N2 N 0.29572(15) 0.61293(16) 0.6846(5) 0.0192(8) Uani 1 1 d . . . . .
H2 H 0.318751 0.639519 0.674999 0.023 Uiso 1 1 d R U . . .
N3 N 0.34294(15) 0.58503(16) 0.4671(5) 0.0212(9) Uani 1 1 d . . . . .
H3N H 0.371022 0.608762 0.499729 0.025 Uiso 1 1 d R U . . .
C1 C 0.30150(16) 0.58045(17) 0.5636(5) 0.0133(8) Uani 1 1 d . . . . .
C2 C 0.27407(17) 0.49209(17) 0.6211(5) 0.0127(8) Uani 1 1 d . . . . .
C3 C 0.23490(16) 0.45207(17) 0.6139(5) 0.0137(8) Uani 1 1 d . . . . .
C4 C 0.24266(19) 0.4031(2) 0.6865(6) 0.0222(10) Uani 1 1 d . . . . .
H4 H 0.215969 0.376454 0.678567 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2887(2) 0.3926(2) 0.7703(6) 0.0246(11) Uani 1 1 d . . . . .
H5 H 0.294350 0.358853 0.818174 0.030 Uiso 1 1 calc R U . . .
C6 C 0.32662(18) 0.4326(2) 0.7827(6) 0.0220(10) Uani 1 1 d . . . . .
H6 H 0.357939 0.425982 0.842606 0.026 Uiso 1 1 calc R U . . .
C7 C 0.32036(18) 0.48115(19) 0.7116(6) 0.0187(9) Uani 1 1 d . . . . .
H7 H 0.347085 0.507595 0.723001 0.022 Uiso 1 1 calc R U . . .
C8 C 0.12069(17) 0.46768(17) 0.6399(6) 0.0155(9) Uani 1 1 d . . . . .
C9 C 0.06943(18) 0.46398(18) 0.5774(6) 0.0190(9) Uani 1 1 d . . . . .
H9 H 0.064236 0.462619 0.465915 0.023 Uiso 1 1 calc R U . . .
C10 C 0.02574(18) 0.46230(18) 0.6800(7) 0.0217(10) Uani 1 1 d . . . . .
H10 H -0.009144 0.459091 0.637760 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0329(2) 0.46526(19) 0.8425(7) 0.0247(11) Uani 1 1 d . . . . .
H11 H 0.003098 0.463530 0.911551 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0841(2) 0.47079(19) 0.9044(6) 0.0247(10) Uani 1 1 d . . . . .
H12 H 0.089155 0.473701 1.015669 0.030 Uiso 1 1 calc R U . . .
C13 C 0.12772(19) 0.47203(18) 0.8025(6) 0.0197(9) Uani 1 1 d . . . . .
H13 H 0.162535 0.475887 0.844717 0.024 Uiso 1 1 calc R U . . .
C14 C 0.16543(17) 0.41729(18) 0.3642(6) 0.0176(9) Uani 1 1 d . . . . .
C15 C 0.1859(2) 0.4212(2) 0.2123(6) 0.0227(10) Uani 1 1 d . . . . .
H15 H 0.201618 0.453455 0.177282 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1833(2) 0.3775(2) 0.1110(7) 0.0333(13) Uani 1 1 d . . . . .
H16 H 0.197854 0.379960 0.007273 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1598(3) 0.3310(2) 0.1599(7) 0.0382(14) Uani 1 1 d . . . . .
H17 H 0.158258 0.301392 0.090007 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1385(3) 0.3270(2) 0.3104(8) 0.0360(14) Uani 1 1 d . . . . .
H18 H 0.122152 0.294866 0.343624 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1410(2) 0.3698(2) 0.4123(7) 0.0263(11) Uani 1 1 d . . . . .
H19 H 0.126214 0.367031 0.515581 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2489(2) 0.6156(2) 0.7877(6) 0.0241(10) Uani 1 1 d . . . . .
H20 H 0.218089 0.598222 0.733371 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2362(2) 0.6742(2) 0.8157(8) 0.0377(14) Uani 1 1 d . . . . .
H21A H 0.267635 0.692102 0.859229 0.057 Uiso 1 1 calc R U . . .
H21B H 0.206668 0.677229 0.890931 0.057 Uiso 1 1 calc R U . . .
H21C H 0.226260 0.690933 0.715098 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2587(4) 0.5888(3) 0.9401(9) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.257446 0.550223 0.925017 0.085 Uiso 1 1 calc R U . . .
H22B H 0.231357 0.599477 1.016640 0.085 Uiso 1 1 calc R U . . .
H22C H 0.293826 0.599052 0.980273 0.085 Uiso 1 1 calc R U . . .
C23 C 0.34875(19) 0.55895(18) 0.3111(6) 0.0194(9) Uani 1 1 d . . . . .
H23 H 0.312747 0.553958 0.263024 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3808(3) 0.5948(2) 0.2077(8) 0.0369(14) Uani 1 1 d . . . . .
H24A H 0.362346 0.628878 0.195696 0.055 Uiso 1 1 calc R U . . .
H24B H 0.385349 0.578270 0.103292 0.055 Uiso 1 1 calc R U . . .
H24C H 0.415734 0.600731 0.255972 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3758(4) 0.5052(3) 0.3262(8) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.411423 0.509921 0.371148 0.081 Uiso 1 1 calc R U . . .
H25B H 0.378656 0.488709 0.221284 0.081 Uiso 1 1 calc R U . . .
H25C H 0.354734 0.482207 0.396030 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.030(4) . ?
Pt1 P1 2.1943(11) . ?
Pt1 Cl2 2.3151(10) . ?
Pt1 Cl1 2.3565(11) . ?
P1 C3 1.795(4) . ?
P1 C14 1.804(5) . ?
P1 C8 1.817(5) . ?
N1 C2 1.377(6) . ?
N1 C1 1.398(5) . ?
N2 C1 1.316(6) . ?
N2 C20 1.465(6) . ?
N2 H2 0.8882 . ?
N3 C1 1.327(6) . ?
N3 C23 1.477(6) . ?
N3 H3N 0.9646 . ?
C2 C3 1.409(6) . ?
C2 C7 1.419(6) . ?
C3 C4 1.390(6) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.387(7) . ?
C8 C9 1.396(6) . ?
C9 C10 1.399(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 C19 1.403(7) . ?
C15 C16 1.392(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.472(8) . ?
C20 C21 1.527(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.491(7) . ?
C23 C25 1.519(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
N1 Pt1 P1 84.13(11) . . ?
N1 Pt1 Cl2 176.94(11) . . ?
P1 Pt1 Cl2 93.48(4) . . ?
N1 Pt1 Cl1 91.39(11) . . ?
P1 Pt1 Cl1 174.23(4) . . ?
Cl2 Pt1 Cl1 91.11(4) . . ?
C3 P1 C14 105.9(2) . . ?
C3 P1 C8 107.2(2) . . ?
C14 P1 C8 105.2(2) . . ?
C3 P1 Pt1 102.63(15) . . ?
C14 P1 Pt1 119.42(17) . . ?
C8 P1 Pt1 115.55(14) . . ?
C2 N1 C1 117.8(4) . . ?
C2 N1 Pt1 120.5(3) . . ?
C1 N1 Pt1 121.3(3) . . ?
C1 N2 C20 125.3(4) . . ?
C1 N2 H2 108.9 . . ?
C20 N2 H2 123.0 . . ?
C1 N3 C23 125.8(4) . . ?
C1 N3 H3N 116.9 . . ?
C23 N3 H3N 117.2 . . ?
N2 C1 N3 120.6(4) . . ?
N2 C1 N1 119.9(4) . . ?
N3 C1 N1 119.4(4) . . ?
N1 C2 C3 118.5(4) . . ?
N1 C2 C7 124.2(4) . . ?
C3 C2 C7 117.3(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 P1 124.9(3) . . ?
C2 C3 P1 114.1(3) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C13 C8 C9 119.8(4) . . ?
C13 C8 P1 121.5(3) . . ?
C9 C8 P1 118.6(4) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C8 C13 C12 120.5(5) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C19 119.3(4) . . ?
C15 C14 P1 119.6(4) . . ?
C19 C14 P1 120.7(4) . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
N2 C20 C22 111.3(5) . . ?
N2 C20 C21 107.7(4) . . ?
C22 C20 C21 109.9(5) . . ?
N2 C20 H20 109.3 . . ?
C22 C20 H20 109.3 . . ?
C21 C20 H20 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 107.9(4) . . ?
N3 C23 C25 111.4(5) . . ?
C24 C23 C25 110.2(5) . . ?
N3 C23 H23 109.1 . . ?
C24 C23 H23 109.1 . . ?
C25 C23 H23 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         1.773
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.142



####################################################################### 
# 
# 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_zl86
_database_code_depnum_ccdc_archive 'CCDC 2119580'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 N3 P Se, Cl'
_chemical_formula_sum            'C25 H31 Cl N3 P Se'
_chemical_formula_weight         518.91

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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'
'-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                   11.1802(2)
_cell_length_b                   13.5729(2)
_cell_length_c                   33.3512(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5060.97(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9185
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.670
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            43114
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5797
_reflns_number_gt                5070
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+2.6915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5797
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se Se 0.29051(2) 0.46413(2) 0.42838(2) 0.02133(5) Uani 1 1 d . . . . .
Cl1 Cl 0.73560(4) 0.78255(3) 0.31242(2) 0.02591(9) Uani 1 1 d . . . . .
P P 0.44326(3) 0.37284(3) 0.42157(2) 0.01536(8) Uani 1 1 d . . . . .
N1 N 0.45726(11) 0.47648(8) 0.34150(4) 0.0152(2) Uani 1 1 d . . . . .
H1N H 0.416134 0.502057 0.358880 0.018 Uiso 1 1 d R U . . .
N2 N 0.52613(11) 0.63089(9) 0.32329(4) 0.0177(3) Uani 1 1 d . . . . .
H2N H 0.589401 0.665612 0.318852 0.021 Uiso 1 1 d R U . . .
N3 N 0.63405(11) 0.49164(9) 0.30585(4) 0.0156(2) Uani 1 1 d . . . . .
H3N H 0.646172 0.433247 0.309976 0.019 Uiso 1 1 d R U . . .
C1 C 0.54099(13) 0.53354(10) 0.32334(4) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.44923(13) 0.37203(11) 0.33797(4) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.44264(13) 0.31395(11) 0.37279(4) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.42841(14) 0.21189(11) 0.36869(5) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.423196 0.171610 0.391920 0.022 Uiso 1 1 calc R U . . .
C5 C 0.42190(14) 0.16931(11) 0.33105(5) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.412026 0.100065 0.328558 0.025 Uiso 1 1 calc R U . . .
C6 C 0.42975(14) 0.22738(12) 0.29700(5) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.426050 0.197615 0.271248 0.024 Uiso 1 1 calc R U . . .
C7 C 0.44297(13) 0.32865(11) 0.30024(4) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.447721 0.368224 0.276796 0.021 Uiso 1 1 calc R U . . .
C8 C 0.45262(14) 0.27529(11) 0.45868(4) 0.0180(3) Uani 1 1 d . . . . .
C9 C 0.55661(15) 0.26194(12) 0.48067(5) 0.0234(3) Uani 1 1 d . . . . .
H9 H 0.623481 0.303794 0.476334 0.028 Uiso 1 1 calc R U . . .
C10 C 0.56281(16) 0.18682(13) 0.50919(5) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.634013 0.177686 0.524286 0.034 Uiso 1 1 calc R U . . .
C11 C 0.46600(16) 0.12586(12) 0.51555(5) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.470675 0.075077 0.535091 0.031 Uiso 1 1 calc R U . . .
C12 C 0.36199(16) 0.13830(12) 0.49358(5) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.295683 0.095820 0.497868 0.029 Uiso 1 1 calc R U . . .
C13 C 0.35488(15) 0.21317(12) 0.46521(5) 0.0226(3) Uani 1 1 d . . . . .
H13 H 0.283412 0.222094 0.450239 0.027 Uiso 1 1 calc R U . . .
C14 C 0.58229(14) 0.44092(11) 0.42422(4) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.68223(14) 0.41016(12) 0.40238(4) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.679505 0.350725 0.387361 0.025 Uiso 1 1 calc R U . . .
C16 C 0.78521(15) 0.46677(13) 0.40276(5) 0.0265(4) Uani 1 1 d . . . . .
H16 H 0.852815 0.446770 0.387546 0.032 Uiso 1 1 calc R U . . .
C17 C 0.79004(17) 0.55290(14) 0.42536(5) 0.0303(4) Uani 1 1 d . . . . .
H17 H 0.860753 0.591706 0.425345 0.036 Uiso 1 1 calc R U . . .
C18 C 0.69256(17) 0.58218(13) 0.44777(5) 0.0304(4) Uani 1 1 d . . . . .
H18 H 0.697023 0.640153 0.463663 0.036 Uiso 1 1 calc R U . . .
C19 C 0.58806(16) 0.52707(11) 0.44714(5) 0.0234(3) Uani 1 1 d . . . . .
H19 H 0.520568 0.547811 0.462246 0.028 Uiso 1 1 calc R U . . .
C20 C 0.42089(14) 0.68438(11) 0.33845(5) 0.0199(3) Uani 1 1 d . . . . .
H20 H 0.350753 0.638660 0.338618 0.024 Uiso 1 1 calc R U . . .
C21 C 0.44304(17) 0.72052(13) 0.38097(5) 0.0309(4) Uani 1 1 d . . . . .
H21A H 0.454140 0.663864 0.398804 0.046 Uiso 1 1 calc R U . . .
H21B H 0.374218 0.759287 0.390051 0.046 Uiso 1 1 calc R U . . .
H21C H 0.515020 0.761705 0.381469 0.046 Uiso 1 1 calc R U . . .
C22 C 0.39454(16) 0.76945(12) 0.31005(5) 0.0275(4) Uani 1 1 d . . . . .
H22A H 0.464527 0.812751 0.308497 0.041 Uiso 1 1 calc R U . . .
H22B H 0.325783 0.806888 0.320053 0.041 Uiso 1 1 calc R U . . .
H22C H 0.376345 0.743476 0.283321 0.041 Uiso 1 1 calc R U . . .
C23 C 0.71486(13) 0.53807(11) 0.27647(5) 0.0174(3) Uani 1 1 d . . . . .
H23 H 0.688743 0.607725 0.272142 0.021 Uiso 1 1 calc R U . . .
C24 C 0.84229(15) 0.53837(12) 0.29204(5) 0.0258(4) Uani 1 1 d . . . . .
H24A H 0.846409 0.577378 0.316731 0.039 Uiso 1 1 calc R U . . .
H24B H 0.895279 0.567322 0.271816 0.039 Uiso 1 1 calc R U . . .
H24C H 0.867540 0.470612 0.297642 0.039 Uiso 1 1 calc R U . . .
C25 C 0.70306(15) 0.48216(12) 0.23707(5) 0.0231(3) Uani 1 1 d . . . . .
H25A H 0.725115 0.413027 0.241221 0.035 Uiso 1 1 calc R U . . .
H25B H 0.756276 0.511548 0.217018 0.035 Uiso 1 1 calc R U . . .
H25C H 0.620183 0.485926 0.227620 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se P 2.1221(4) . ?
P C14 1.8104(16) . ?
P C3 1.8126(14) . ?
P C8 1.8153(15) . ?
N1 C1 1.3574(19) . ?
N1 C2 1.4254(18) . ?
N1 H1N 0.8173 . ?
N2 C1 1.3318(18) . ?
N2 C20 1.4722(19) . ?
N2 H2N 0.8628 . ?
N3 C1 1.3214(19) . ?
N3 C23 1.4743(18) . ?
N3 H3N 0.8158 . ?
C2 C7 1.391(2) . ?
C2 C3 1.4055(19) . ?
C3 C4 1.401(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.387(2) . ?
C8 C13 1.397(2) . ?
C9 C10 1.396(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.521(2) . ?
C20 C22 1.522(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(2) . ?
C23 C25 1.523(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 P C3 105.79(7) . . ?
C14 P C8 106.83(7) . . ?
C3 P C8 106.88(7) . . ?
C14 P Se 112.81(5) . . ?
C3 P Se 110.51(5) . . ?
C8 P Se 113.54(5) . . ?
C1 N1 C2 125.03(13) . . ?
C1 N1 H1N 117.5 . . ?
C2 N1 H1N 116.5 . . ?
C1 N2 C20 126.05(13) . . ?
C1 N2 H2N 116.1 . . ?
C20 N2 H2N 116.4 . . ?
C1 N3 C23 126.30(12) . . ?
C1 N3 H3N 118.3 . . ?
C23 N3 H3N 115.2 . . ?
N3 C1 N2 121.64(14) . . ?
N3 C1 N1 119.63(13) . . ?
N2 C1 N1 118.73(13) . . ?
C7 C2 C3 120.49(13) . . ?
C7 C2 N1 119.91(13) . . ?
C3 C2 N1 119.54(12) . . ?
C4 C3 C2 118.67(13) . . ?
C4 C3 P 121.61(11) . . ?
C2 C3 P 119.61(11) . . ?
C5 C4 C3 120.49(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.19(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.46(14) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 119.69(14) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 C13 119.63(14) . . ?
C9 C8 P 120.28(12) . . ?
C13 C8 P 120.09(12) . . ?
C8 C9 C10 119.83(15) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.27(16) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.30(15) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.81(15) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.16(15) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 119.85(15) . . ?
C15 C14 P 120.57(12) . . ?
C19 C14 P 119.54(12) . . ?
C16 C15 C14 119.63(15) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.23(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.30(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.10(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 119.86(16) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
N2 C20 C21 110.44(13) . . ?
N2 C20 C22 108.36(13) . . ?
C21 C20 C22 111.54(14) . . ?
N2 C20 H20 108.8 . . ?
C21 C20 H20 108.8 . . ?
C22 C20 H20 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 110.44(13) . . ?
N3 C23 C25 107.90(12) . . ?
C24 C23 C25 112.22(13) . . ?
N3 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C25 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_zl69c
_database_code_depnum_ccdc_archive 'CCDC 2119587'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 Cl3 N3 P Pd, C2 H3 N'
_chemical_formula_sum            'C27 H34 Cl3 N4 P Pd'
_chemical_formula_weight         658.30

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3439(4)
_cell_length_b                   10.3772(4)
_cell_length_c                   16.5278(7)
_cell_angle_alpha                91.6990(10)
_cell_angle_beta                 97.4750(10)
_cell_angle_gamma                110.8480(10)
_cell_volume                     1479.94(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9147
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.975
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            73450
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6778
_reflns_number_gt                6694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+0.8818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0404
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38431(2) 0.86351(2) 0.22776(2) 0.01109(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28761(3) 0.98375(3) 0.31653(2) 0.01848(6) Uani 1 1 d . . . . .
Cl2 Cl 0.15729(3) 0.67330(3) 0.21290(2) 0.01679(6) Uani 1 1 d . . . . .
Cl3 Cl 0.60805(3) 1.05447(3) 0.22934(2) 0.01894(6) Uani 1 1 d . . . . .
P1 P 0.46328(3) 0.73161(3) 0.14836(2) 0.01117(6) Uani 1 1 d . . . . .
N1 N 0.76115(11) 0.83765(10) 0.26789(6) 0.01380(18) Uani 1 1 d . . . . .
H1N H 0.720617 0.891099 0.278275 0.018(4) Uiso 1 1 d R . . . .
N2 N 0.74318(12) 0.77384(11) 0.39965(6) 0.01653(19) Uani 1 1 d . . . . .
H2N H 0.780175 0.745909 0.438996 0.022(4) Uiso 1 1 d R . . . .
N3 N 0.87153(12) 0.68135(11) 0.31741(6) 0.0172(2) Uani 1 1 d . . . . .
H3N H 0.919101 0.692646 0.277474 0.025(4) Uiso 1 1 d R . . . .
C1 C 0.79438(13) 0.76451(12) 0.32893(7) 0.0140(2) Uani 1 1 d . . . . .
C2 C 0.78728(13) 0.83065(11) 0.18491(7) 0.0132(2) Uani 1 1 d . . . . .
C3 C 0.65948(13) 0.79679(11) 0.12217(7) 0.0132(2) Uani 1 1 d . . . . .
C4 C 0.68622(14) 0.80073(12) 0.04104(7) 0.0173(2) Uani 1 1 d . . . . .
H4 H 0.601620 0.780925 -0.002001 0.021 Uiso 1 1 calc R U . . .
C5 C 0.83572(15) 0.83341(13) 0.02246(8) 0.0204(2) Uani 1 1 d . . . . .
H5 H 0.852510 0.834927 -0.033027 0.025 Uiso 1 1 calc R U . . .
C6 C 0.95986(14) 0.86369(13) 0.08487(8) 0.0204(2) Uani 1 1 d . . . . .
H6 H 1.061414 0.883769 0.072089 0.025 Uiso 1 1 calc R U . . .
C7 C 0.93620(13) 0.86478(12) 0.16629(8) 0.0169(2) Uani 1 1 d . . . . .
H7 H 1.021911 0.888859 0.209019 0.020 Uiso 1 1 calc R U . . .
C8 C 0.33708(13) 0.69162(12) 0.05071(7) 0.0143(2) Uani 1 1 d . . . . .
C9 C 0.31884(14) 0.80316(13) 0.01092(7) 0.0192(2) Uani 1 1 d . . . . .
H9 H 0.376508 0.895167 0.033608 0.023 Uiso 1 1 calc R U . . .
C10 C 0.21660(16) 0.77972(15) -0.06169(8) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.204837 0.855535 -0.088872 0.029 Uiso 1 1 calc R U . . .
C11 C 0.13185(16) 0.64531(16) -0.09431(8) 0.0261(3) Uani 1 1 d . . . . .
H11 H 0.061687 0.629214 -0.143857 0.031 Uiso 1 1 calc R U . . .
C12 C 0.14883(16) 0.53428(14) -0.05512(8) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.090498 0.442454 -0.077896 0.030 Uiso 1 1 calc R U . . .
C13 C 0.25115(14) 0.55705(13) 0.01753(7) 0.0187(2) Uani 1 1 d . . . . .
H13 H 0.262358 0.480828 0.044473 0.022 Uiso 1 1 calc R U . . .
C14 C 0.46190(12) 0.57165(11) 0.19061(7) 0.0133(2) Uani 1 1 d . . . . .
C15 C 0.50773(14) 0.47934(13) 0.14666(8) 0.0183(2) Uani 1 1 d . . . . .
H15 H 0.535262 0.498572 0.093768 0.022 Uiso 1 1 calc R U . . .
C16 C 0.51304(15) 0.35966(13) 0.18024(8) 0.0218(2) Uani 1 1 d . . . . .
H16 H 0.540566 0.295613 0.149454 0.026 Uiso 1 1 calc R U . . .
C17 C 0.47825(15) 0.33341(13) 0.25862(9) 0.0225(3) Uani 1 1 d . . . . .
H17 H 0.481591 0.251358 0.281394 0.027 Uiso 1 1 calc R U . . .
C18 C 0.43863(14) 0.42714(13) 0.30363(8) 0.0208(2) Uani 1 1 d . . . . .
H18 H 0.418689 0.410860 0.358050 0.025 Uiso 1 1 calc R U . . .
C19 C 0.42790(13) 0.54495(12) 0.26949(7) 0.0158(2) Uani 1 1 d . . . . .
H19 H 0.397381 0.607262 0.299973 0.019 Uiso 1 1 calc R U . . .
C20 C 0.63636(14) 0.84481(13) 0.41449(7) 0.0184(2) Uani 1 1 d . . . . .
H20 H 0.570497 0.842601 0.361302 0.022 Uiso 1 1 calc R U . . .
C21 C 0.53055(16) 0.76615(15) 0.47372(8) 0.0255(3) Uani 1 1 d . . . . .
H21A H 0.483195 0.668063 0.453977 0.038 Uiso 1 1 calc R U . . .
H21B H 0.449157 0.804121 0.477190 0.038 Uiso 1 1 calc R U . . .
H21C H 0.591336 0.775716 0.528040 0.038 Uiso 1 1 calc R U . . .
C22 C 0.72398(19) 0.99514(15) 0.44607(9) 0.0316(3) Uani 1 1 d . . . . .
H22A H 0.784335 0.999565 0.499901 0.047 Uiso 1 1 calc R U . . .
H22B H 0.650170 1.041425 0.450873 0.047 Uiso 1 1 calc R U . . .
H22C H 0.793967 1.041423 0.407798 0.047 Uiso 1 1 calc R U . . .
C23 C 0.90482(14) 0.58997(12) 0.37773(7) 0.0167(2) Uani 1 1 d . . . . .
H23 H 0.825443 0.568777 0.415471 0.020 Uiso 1 1 calc R U . . .
C24 C 0.89177(15) 0.45521(13) 0.33290(8) 0.0214(2) Uani 1 1 d . . . . .
H24A H 0.791226 0.416114 0.297545 0.032 Uiso 1 1 calc R U . . .
H24B H 0.900679 0.389515 0.372842 0.032 Uiso 1 1 calc R U . . .
H24C H 0.974982 0.473181 0.299419 0.032 Uiso 1 1 calc R U . . .
C25 C 1.06440(15) 0.66172(14) 0.42824(8) 0.0232(3) Uani 1 1 d . . . . .
H25A H 1.142986 0.687674 0.391713 0.035 Uiso 1 1 calc R U . . .
H25B H 1.086266 0.598649 0.466708 0.035 Uiso 1 1 calc R U . . .
H25C H 1.066545 0.744960 0.458771 0.035 Uiso 1 1 calc R U . . .
N1S N 0.86269(16) 0.72974(17) 0.56962(8) 0.0389(3) Uani 1 1 d . . . . .
C1S C 0.89813(15) 0.75995(15) 0.63789(9) 0.0258(3) Uani 1 1 d . . . . .
C2S C 0.94177(17) 0.79685(15) 0.72561(9) 0.0293(3) Uani 1 1 d . . . . .
H2S1 H 0.897973 0.864855 0.741843 0.044 Uiso 1 1 calc R U . . .
H2S2 H 1.054929 0.836661 0.739019 0.044 Uiso 1 1 calc R U . . .
H2S3 H 0.901819 0.713899 0.755040 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2371(3) . ?
Pd1 Cl2 2.3047(3) . ?
Pd1 Cl3 2.3092(3) . ?
Pd1 Cl1 2.3589(3) . ?
P1 C8 1.8122(12) . ?
P1 C14 1.8162(11) . ?
P1 C3 1.8295(11) . ?
N1 C1 1.3498(14) . ?
N1 C2 1.4282(14) . ?
N1 H1N 0.8008 . ?
N2 C1 1.3327(15) . ?
N2 C20 1.4748(14) . ?
N2 H2N 0.8065 . ?
N3 C1 1.3301(15) . ?
N3 C23 1.4748(14) . ?
N3 H3N 0.8312 . ?
C2 C7 1.3869(16) . ?
C2 C3 1.4079(16) . ?
C3 C4 1.3947(15) . ?
C4 C5 1.3933(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3850(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.3921(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.3920(16) . ?
C8 C9 1.3992(16) . ?
C9 C10 1.3896(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3912(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.3943(16) . ?
C14 C15 1.4002(16) . ?
C15 C16 1.3894(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3876(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3862(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3915(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.5192(18) . ?
C20 C21 1.5254(17) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5209(16) . ?
C23 C25 1.5244(17) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1S C1S 1.135(2) . ?
C1S C2S 1.455(2) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

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 Cl2 84.227(10) . . ?
P1 Pd1 Cl3 93.034(11) . . ?
Cl2 Pd1 Cl3 174.574(11) . . ?
P1 Pd1 Cl1 174.720(11) . . ?
Cl2 Pd1 Cl1 91.353(10) . . ?
Cl3 Pd1 Cl1 91.604(11) . . ?
C8 P1 C14 109.30(5) . . ?
C8 P1 C3 104.74(5) . . ?
C14 P1 C3 99.79(5) . . ?
C8 P1 Pd1 107.55(4) . . ?
C14 P1 Pd1 114.28(4) . . ?
C3 P1 Pd1 120.44(4) . . ?
C1 N1 C2 127.89(9) . . ?
C1 N1 H1N 117.5 . . ?
C2 N1 H1N 114.6 . . ?
C1 N2 C20 125.31(10) . . ?
C1 N2 H2N 117.8 . . ?
C20 N2 H2N 116.5 . . ?
C1 N3 C23 125.03(10) . . ?
C1 N3 H3N 117.4 . . ?
C23 N3 H3N 116.5 . . ?
N3 C1 N2 121.03(10) . . ?
N3 C1 N1 120.51(10) . . ?
N2 C1 N1 118.42(10) . . ?
C7 C2 C3 120.63(10) . . ?
C7 C2 N1 120.76(10) . . ?
C3 C2 N1 118.49(10) . . ?
C4 C3 C2 118.57(10) . . ?
C4 C3 P1 121.69(9) . . ?
C2 C3 P1 119.41(8) . . ?
C5 C4 C3 120.68(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.02(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.17(11) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.88(11) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C13 C8 C9 119.60(11) . . ?
C13 C8 P1 123.18(9) . . ?
C9 C8 P1 117.05(9) . . ?
C10 C9 C8 120.18(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.75(12) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.42(12) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.11(12) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.93(12) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 119.30(10) . . ?
C19 C14 P1 120.53(9) . . ?
C15 C14 P1 119.96(9) . . ?
C16 C15 C14 120.14(11) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.20(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.88(11) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.33(12) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.07(11) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C22 111.42(11) . . ?
N2 C20 C21 109.15(10) . . ?
C22 C20 C21 111.65(11) . . ?
N2 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 108.98(10) . . ?
N3 C23 C25 110.44(10) . . ?
C24 C23 C25 111.75(10) . . ?
N3 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
C25 C23 H23 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1S C1S C2S 179.17(18) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_zl32
_database_code_depnum_ccdc_archive 'CCDC 2119583'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 Cl N3 P Pt, Cl, 2(C3 H6 O)'
_chemical_formula_sum            'C39 H54 Cl2 N3 O2 P Pt'
_chemical_formula_weight         893.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7829(5)
_cell_length_b                   27.7176(16)
_cell_length_c                   13.6704(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.110(2)
_cell_angle_gamma                90
_cell_volume                     4075.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.53

_exptl_crystal_description       bar
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1808

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.649
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            67396
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9374
_reflns_number_gt                8089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+8.3746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9374
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pt Pt 0.12631(2) 0.65917(2) 0.65904(2) 0.01198(3) Uani 1 1 d . . . . .
Cl1 Cl -0.06179(6) 0.70133(3) 0.66929(6) 0.02359(16) Uani 1 1 d . . . . .
Cl2 Cl 0.03183(8) 0.88625(3) 0.61571(6) 0.02685(16) Uani 1 1 d . . . . .
P P 0.31461(6) 0.62851(2) 0.64214(5) 0.01228(13) Uani 1 1 d . . . . .
N1 N 0.2196(2) 0.72306(8) 0.66902(17) 0.0134(5) Uani 1 1 d . . . . .
N2 N 0.1201(2) 0.79122(8) 0.73102(17) 0.0171(5) Uani 1 1 d . . . . .
H2N H 0.077423 0.820608 0.712050 0.021 Uiso 1 1 d R U . . .
N3 N 0.1464(2) 0.78734(9) 0.56784(17) 0.0174(5) Uani 1 1 d . . . . .
H3N H 0.113322 0.816793 0.561795 0.021 Uiso 1 1 d R U . . .
C1 C 0.1601(2) 0.76748(10) 0.6558(2) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.3489(2) 0.72431(10) 0.66234(18) 0.0129(5) Uani 1 1 d . . . . .
C3 C 0.4127(2) 0.68057(10) 0.65532(19) 0.0140(5) Uani 1 1 d . . . . .
C4 C 0.5416(3) 0.67974(11) 0.6500(2) 0.0182(6) Uani 1 1 d . . . . .
H4 H 0.583477 0.649757 0.645414 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6080(3) 0.72202(11) 0.6513(2) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.695732 0.721445 0.648081 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5455(3) 0.76572(11) 0.6575(2) 0.0187(6) Uani 1 1 d . . . . .
H6 H 0.591319 0.795005 0.657879 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4182(3) 0.76733(10) 0.6631(2) 0.0165(6) Uani 1 1 d . . . . .
H7 H 0.377350 0.797537 0.667450 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3748(2) 0.58318(10) 0.7278(2) 0.0148(5) Uani 1 1 d . . . . .
C9 C 0.3411(3) 0.53478(10) 0.7132(2) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.287724 0.525788 0.657865 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3859(3) 0.49993(11) 0.7798(2) 0.0204(6) Uani 1 1 d . . . . .
H10 H 0.363132 0.467090 0.769969 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4638(3) 0.51302(11) 0.8603(2) 0.0240(7) Uani 1 1 d . . . . .
H11 H 0.495158 0.489074 0.905290 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4962(3) 0.56103(12) 0.8755(2) 0.0269(7) Uani 1 1 d . . . . .
H12 H 0.549232 0.569885 0.931147 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4514(3) 0.59619(11) 0.8098(2) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.473039 0.629071 0.820773 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3374(3) 0.60458(10) 0.5209(2) 0.0159(6) Uani 1 1 d . . . . .
C15 C 0.4399(3) 0.57545(11) 0.5058(2) 0.0207(6) Uani 1 1 d . . . . .
H15 H 0.493315 0.564948 0.559956 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4632(3) 0.56195(12) 0.4110(2) 0.0260(7) Uani 1 1 d . . . . .
H16 H 0.532909 0.542148 0.400326 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3858(3) 0.57712(12) 0.3321(2) 0.0272(7) Uani 1 1 d . . . . .
H17 H 0.402734 0.567870 0.267490 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2834(3) 0.60577(12) 0.3467(2) 0.0252(7) Uani 1 1 d . . . . .
H18 H 0.229949 0.615982 0.292395 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2594(3) 0.61952(11) 0.4416(2) 0.0203(6) Uani 1 1 d . . . . .
H19 H 0.189316 0.639165 0.451992 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1289(3) 0.77547(12) 0.8336(2) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.145871 0.740010 0.836645 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2347(3) 0.8024(2) 0.8896(3) 0.0536(13) Uani 1 1 d . . . . .
H21A H 0.312691 0.795888 0.859304 0.080 Uiso 1 1 calc R U . . .
H21B H 0.241953 0.791407 0.957894 0.080 Uiso 1 1 calc R U . . .
H21C H 0.217546 0.837074 0.887505 0.080 Uiso 1 1 calc R U . . .
C22 C 0.0067(3) 0.78581(15) 0.8773(2) 0.0353(8) Uani 1 1 d . . . . .
H22A H -0.008482 0.820674 0.876723 0.053 Uiso 1 1 calc R U . . .
H22B H 0.010237 0.773963 0.944994 0.053 Uiso 1 1 calc R U . . .
H22C H -0.060837 0.769500 0.838528 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1790(3) 0.76581(11) 0.4751(2) 0.0211(6) Uani 1 1 d . . . . .
H23 H 0.240056 0.739197 0.489884 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2403(3) 0.80430(12) 0.4157(2) 0.0288(7) Uani 1 1 d . . . . .
H24A H 0.184235 0.831993 0.406138 0.043 Uiso 1 1 calc R U . . .
H24B H 0.258178 0.791031 0.351817 0.043 Uiso 1 1 calc R U . . .
H24C H 0.318041 0.814702 0.451027 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0637(3) 0.74478(14) 0.4209(2) 0.0362(8) Uani 1 1 d . . . . .
H25A H 0.026071 0.720939 0.462636 0.054 Uiso 1 1 calc R U . . .
H25B H 0.086702 0.729160 0.360465 0.054 Uiso 1 1 calc R U . . .
H25C H 0.003843 0.770661 0.404504 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0349(3) 0.59288(10) 0.6038(2) 0.0169(6) Uani 1 1 d . . . . .
H31 H 0.100476 0.574959 0.577393 0.020 Uiso 1 1 d R U . . .
C32 C 0.0402(3) 0.59078(10) 0.7058(2) 0.0171(6) Uani 1 1 d . . . . .
H32 H 0.112153 0.573944 0.735294 0.021 Uiso 1 1 d R U . . .
C33 C -0.0632(3) 0.59532(12) 0.7742(2) 0.0238(7) Uani 1 1 d . . . . .
H33A H -0.055974 0.627269 0.806466 0.029 Uiso 1 1 calc R U . . .
H33B H -0.050177 0.570551 0.826067 0.029 Uiso 1 1 calc R U . . .
C34 C -0.1963(3) 0.59003(13) 0.7274(3) 0.0336(8) Uani 1 1 d . . . . .
H34A H -0.219631 0.615888 0.681831 0.040 Uiso 1 1 d R U . . .
H34B H -0.252331 0.590988 0.774931 0.040 Uiso 1 1 d R U . . .
C35 C -0.2204(3) 0.54189(14) 0.6784(3) 0.0397(9) Uani 1 1 d . . . . .
H35 H -0.255771 0.518021 0.717803 0.048 Uiso 1 1 calc R U . . .
C36 C -0.1996(3) 0.52810(13) 0.5885(3) 0.0373(9) Uani 1 1 d . . . . .
H36 H -0.222601 0.495705 0.573569 0.045 Uiso 1 1 calc R U . . .
C37 C -0.1462(3) 0.55465(12) 0.5066(3) 0.0298(7) Uani 1 1 d . . . . .
H37A H -0.214821 0.562206 0.457035 0.036 Uiso 1 1 calc R U . . .
H37B H -0.088504 0.532629 0.475355 0.036 Uiso 1 1 calc R U . . .
C38 C -0.0760(3) 0.60177(11) 0.5324(2) 0.0234(6) Uani 1 1 d . . . . .
H38A H -0.133857 0.627324 0.554490 0.028 Uiso 1 1 d R U . . .
H38B H -0.047257 0.613924 0.472190 0.028 Uiso 1 1 d R U . . .
O1S O 0.6336(3) 0.87705(12) 0.6165(3) 0.0669(9) Uani 1 1 d . . . . .
C1S C 0.6879(4) 0.88843(18) 0.5436(3) 0.0540(12) Uani 1 1 d . . . . .
C2S C 0.7222(6) 0.8527(2) 0.4710(4) 0.084(2) Uani 1 1 d . . . . .
H2S1 H 0.688999 0.821098 0.487514 0.126 Uiso 1 1 calc R U . . .
H2S2 H 0.813029 0.850862 0.471282 0.126 Uiso 1 1 calc R U . . .
H2S3 H 0.687630 0.862429 0.405703 0.126 Uiso 1 1 calc R U . . .
C3S C 0.7192(5) 0.9386(2) 0.5258(6) 0.098(3) Uani 1 1 d . . . . .
H3S1 H 0.694130 0.958597 0.580094 0.147 Uiso 1 1 calc R U . . .
H3S2 H 0.675501 0.949454 0.464385 0.147 Uiso 1 1 calc R U . . .
H3S3 H 0.809143 0.941550 0.520854 0.147 Uiso 1 1 calc R U . . .
O2S O 0.4315(4) 0.98916(13) 0.6625(3) 0.0885(13) Uani 1 1 d . . . . .
C4S C 0.3983(4) 0.94799(17) 0.6491(3) 0.0501(11) Uani 1 1 d . . . . .
C5S C 0.3574(4) 0.92915(19) 0.5523(4) 0.0616(13) Uani 1 1 d . . . . .
H5S1 H 0.266821 0.925456 0.547480 0.092 Uiso 1 1 calc R U . . .
H5S2 H 0.396427 0.897714 0.542856 0.092 Uiso 1 1 calc R U . . .
H5S3 H 0.381655 0.951623 0.501749 0.092 Uiso 1 1 calc R U . . .
C6S C 0.3939(6) 0.9142(2) 0.7322(4) 0.0808(18) Uani 1 1 d . . . . .
H6S1 H 0.454366 0.888225 0.725227 0.121 Uiso 1 1 calc R U . . .
H6S2 H 0.310272 0.900396 0.732684 0.121 Uiso 1 1 calc R U . . .
H6S3 H 0.414193 0.931472 0.793782 0.121 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1 2.036(2) . ?
Pt C31 2.194(3) . ?
Pt C32 2.225(3) . ?
Pt P 2.2284(7) . ?
Pt Cl1 2.3537(7) . ?
P C3 1.791(3) . ?
P C8 1.806(3) . ?
P C14 1.819(3) . ?
N1 C1 1.394(3) . ?
N1 C2 1.404(3) . ?
N2 C1 1.319(3) . ?
N2 C20 1.465(4) . ?
N2 H2N 0.9620 . ?
N3 C1 1.321(4) . ?
N3 C23 1.466(4) . ?
N3 H3N 0.8925 . ?
C2 C3 1.401(4) . ?
C2 C7 1.407(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.391(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.387(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.513(4) . ?
C20 C21 1.522(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.517(4) . ?
C23 C24 1.520(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.394(4) . ?
C31 C38 1.508(4) . ?
C31 H31 0.9554 . ?
C32 C33 1.510(4) . ?
C32 H32 0.9682 . ?
C33 C34 1.535(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.508(5) . ?
C34 H34A 0.9712 . ?
C34 H34B 0.9188 . ?
C35 C36 1.321(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.490(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.538(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 1.0046 . ?
C38 H38B 0.9610 . ?
O1S C1S 1.233(5) . ?
C1S C3S 1.456(7) . ?
C1S C2S 1.467(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O2S C4S 1.206(5) . ?
C4S C5S 1.460(6) . ?
C4S C6S 1.476(7) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

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
N1 Pt C31 163.56(10) . . ?
N1 Pt C32 159.39(10) . . ?
C31 Pt C32 36.77(10) . . ?
N1 Pt P 83.63(6) . . ?
C31 Pt P 92.00(7) . . ?
C32 Pt P 96.15(7) . . ?
N1 Pt Cl1 89.32(6) . . ?
C31 Pt Cl1 93.93(7) . . ?
C32 Pt Cl1 91.52(7) . . ?
P Pt Cl1 172.32(3) . . ?
C3 P C8 108.24(13) . . ?
C3 P C14 105.56(12) . . ?
C8 P C14 105.76(13) . . ?
C3 P Pt 102.61(9) . . ?
C8 P Pt 119.06(9) . . ?
C14 P Pt 114.67(9) . . ?
C1 N1 C2 114.8(2) . . ?
C1 N1 Pt 122.55(17) . . ?
C2 N1 Pt 120.36(17) . . ?
C1 N2 C20 126.5(2) . . ?
C1 N2 H2N 112.9 . . ?
C20 N2 H2N 120.5 . . ?
C1 N3 C23 126.8(2) . . ?
C1 N3 H3N 118.9 . . ?
C23 N3 H3N 114.3 . . ?
N2 C1 N3 118.7(2) . . ?
N2 C1 N1 120.9(2) . . ?
N3 C1 N1 120.4(2) . . ?
C3 C2 N1 118.5(2) . . ?
C3 C2 C7 118.1(2) . . ?
N1 C2 C7 123.4(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 P 124.3(2) . . ?
C2 C3 P 114.5(2) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 P 120.5(2) . . ?
C9 C8 P 119.7(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C19 C14 C15 120.0(3) . . ?
C19 C14 P 119.3(2) . . ?
C15 C14 P 120.4(2) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.2(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N2 C20 C22 108.8(3) . . ?
N2 C20 C21 109.3(3) . . ?
C22 C20 C21 110.6(3) . . ?
N2 C20 H20 109.4 . . ?
C22 C20 H20 109.4 . . ?
C21 C20 H20 109.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C25 109.9(3) . . ?
N3 C23 C24 108.4(2) . . ?
C25 C23 C24 112.4(3) . . ?
N3 C23 H23 108.7 . . ?
C25 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C38 128.9(3) . . ?
C32 C31 Pt 72.84(16) . . ?
C38 C31 Pt 113.68(19) . . ?
C32 C31 H31 112.2 . . ?
C38 C31 H31 114.5 . . ?
Pt C31 H31 103.8 . . ?
C31 C32 C33 129.6(3) . . ?
C31 C32 Pt 70.39(16) . . ?
C33 C32 Pt 116.7(2) . . ?
C31 C32 H32 114.2 . . ?
C33 C32 H32 112.8 . . ?
Pt C32 H32 101.0 . . ?
C32 C33 C34 116.4(3) . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
C34 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 113.3(3) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 112.9 . . ?
C35 C34 H34B 103.8 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 106.2 . . ?
C36 C35 C34 129.3(3) . . ?
C36 C35 H35 115.3 . . ?
C34 C35 H35 115.3 . . ?
C35 C36 C37 131.0(3) . . ?
C35 C36 H36 114.5 . . ?
C37 C36 H36 114.5 . . ?
C36 C37 C38 117.3(3) . . ?
C36 C37 H37A 108.0 . . ?
C38 C37 H37A 108.0 . . ?
C36 C37 H37B 108.0 . . ?
C38 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C31 C38 C37 111.3(3) . . ?
C31 C38 H38A 113.7 . . ?
C37 C38 H38A 111.2 . . ?
C31 C38 H38B 108.8 . . ?
C37 C38 H38B 106.6 . . ?
H38A C38 H38B 104.8 . . ?
O1S C1S C3S 120.6(5) . . ?
O1S C1S C2S 122.1(5) . . ?
C3S C1S C2S 117.3(5) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S C5S 122.9(5) . . ?
O2S C4S C6S 120.6(5) . . ?
C5S C4S C6S 116.5(5) . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C6S H6S1 109.5 . . ?
C4S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C4S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

_refine_diff_density_max         1.520
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_zl38
_database_code_depnum_ccdc_archive 'CCDC 2119585'
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H35 N3 P Pd, Cl'
_chemical_formula_sum            'C28 H35 Cl N3 P Pd'
_chemical_formula_weight         586.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.6425(6)
_cell_length_b                   13.5124(7)
_cell_length_c                   24.1740(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.545(2)
_cell_angle_gamma                90
_cell_volume                     2798.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            50649
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6418
_reflns_number_gt                5819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+2.4830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pd Pd 0.64790(2) 0.30046(2) 0.66785(2) 0.01548(4) Uani 1 1 d . . . . .
P P 0.61878(5) 0.17035(3) 0.60849(2) 0.01594(9) Uani 1 1 d . . . . .
Cl1 Cl 1.08076(5) 0.65391(3) 0.67840(2) 0.02495(9) Uani 1 1 d . . . . .
N1 N 0.75150(16) 0.36669(10) 0.60321(6) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.99906(16) 0.44585(10) 0.62051(7) 0.0222(3) Uani 1 1 d . . . . .
H2N H 1.045714 0.501781 0.634469 0.027 Uiso 1 1 d R U . . .
N3 N 0.77784(16) 0.53090(10) 0.63147(6) 0.0204(3) Uani 1 1 d . . . . .
H3N H 0.840396 0.578899 0.643948 0.025 Uiso 1 1 d R U . . .
C1 C 0.84373(18) 0.44663(12) 0.61743(7) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.76393(18) 0.31323(12) 0.55458(7) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.69839(19) 0.21842(12) 0.54829(7) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.6987(2) 0.16633(13) 0.49795(7) 0.0234(4) Uani 1 1 d . . . . .
H4 H 0.654038 0.102047 0.494167 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7634(2) 0.20768(14) 0.45377(7) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.762625 0.172343 0.419760 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8290(2) 0.30091(14) 0.45983(7) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.873988 0.329425 0.429752 0.030 Uiso 1 1 calc R U . . .
C7 C 0.83025(19) 0.35350(13) 0.50913(7) 0.0207(3) Uani 1 1 d . . . . .
H7 H 0.876272 0.417435 0.512405 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7250(2) 0.05937(12) 0.63256(7) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.7129(2) -0.02809(14) 0.60131(8) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.648596 -0.030471 0.566299 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7953(3) -0.11133(14) 0.62179(9) 0.0377(5) Uani 1 1 d . . . . .
H10 H 0.788126 -0.170491 0.600382 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8877(2) -0.10917(15) 0.67303(9) 0.0354(5) Uani 1 1 d . . . . .
H11 H 0.942811 -0.166798 0.686808 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8998(2) -0.02316(14) 0.70410(8) 0.0297(4) Uani 1 1 d . . . . .
H12 H 0.963118 -0.021634 0.739310 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8190(2) 0.06153(13) 0.68387(7) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.828296 0.120802 0.705176 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4211(2) 0.12710(12) 0.58610(7) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.3303(2) 0.16640(15) 0.53967(8) 0.0287(4) Uani 1 1 d . . . . .
H15 H 0.375099 0.211066 0.515915 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1726(2) 0.14019(17) 0.52784(10) 0.0395(5) Uani 1 1 d . . . . .
H16 H 0.110642 0.167170 0.496048 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1073(2) 0.07555(17) 0.56210(10) 0.0426(6) Uani 1 1 d . . . . .
H17 H 0.000241 0.058186 0.554041 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1970(3) 0.03595(17) 0.60808(10) 0.0423(6) Uani 1 1 d . . . . .
H18 H 0.151579 -0.009069 0.631471 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3533(2) 0.06132(15) 0.62049(9) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.414290 0.033935 0.652384 0.038 Uiso 1 1 calc R U . . .
C20 C 1.0987(2) 0.35792(13) 0.62083(8) 0.0252(4) Uani 1 1 d . . . . .
H20 H 1.056775 0.314203 0.588975 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1043(2) 0.29956(15) 0.67470(10) 0.0363(5) Uani 1 1 d . . . . .
H21A H 1.153451 0.339795 0.705882 0.054 Uiso 1 1 calc R U . . .
H21B H 1.165053 0.238935 0.671971 0.054 Uiso 1 1 calc R U . . .
H21C H 0.997881 0.282258 0.681027 0.054 Uiso 1 1 calc R U . . .
C22 C 1.2593(2) 0.39482(16) 0.61115(9) 0.0333(4) Uani 1 1 d . . . . .
H22A H 1.252266 0.426728 0.574498 0.050 Uiso 1 1 calc R U . . .
H22B H 1.331750 0.338801 0.612484 0.050 Uiso 1 1 calc R U . . .
H22C H 1.297429 0.442697 0.640232 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6165(2) 0.55860(13) 0.61087(8) 0.0242(4) Uani 1 1 d . . . . .
H23 H 0.548991 0.498454 0.610640 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5614(3) 0.63461(19) 0.65019(10) 0.0454(6) Uani 1 1 d . . . . .
H24A H 0.571936 0.607423 0.688078 0.068 Uiso 1 1 calc R U . . .
H24B H 0.451745 0.650877 0.637961 0.068 Uiso 1 1 calc R U . . .
H24C H 0.624991 0.694620 0.649907 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6071(3) 0.59819(18) 0.55187(9) 0.0401(5) Uani 1 1 d . . . . .
H25A H 0.679291 0.653963 0.551117 0.060 Uiso 1 1 calc R U . . .
H25B H 0.500391 0.620481 0.539251 0.060 Uiso 1 1 calc R U . . .
H25C H 0.635549 0.545746 0.527082 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5476(2) 0.24325(16) 0.73586(7) 0.0285(4) Uani 1 1 d . . . . .
H31A H 0.435458 0.257041 0.736545 0.034 Uiso 0.546(5) 1 d R U P A 1
H31B H 0.578340 0.174926 0.747771 0.034 Uiso 0.546(5) 1 d R U P A 1
H31C H 0.443714 0.212082 0.726745 0.034 Uiso 0.454(5) 1 d R U P A 2
H31D H 0.618337 0.205045 0.763525 0.034 Uiso 0.454(5) 1 d R U P A 2
C32 C 0.6570(5) 0.3222(3) 0.75595(13) 0.0270(10) Uani 0.546(5) 1 d . . P A 1
H32A H 0.754966 0.304047 0.780625 0.032 Uiso 0.546(5) 1 d R U P A 1
C33 C 0.6435(7) 0.4173(4) 0.7336(2) 0.0276(9) Uani 0.546(5) 1 d . . P A 1
H33A H 0.736179 0.460671 0.740780 0.033 Uiso 0.546(5) 1 calc R U P A 1
H33B H 0.543110 0.451933 0.734918 0.033 Uiso 0.546(5) 1 calc R U P A 1
C32A C 0.5479(5) 0.3421(3) 0.74310(15) 0.0253(11) Uani 0.454(5) 1 d . . P A 2
H32B H 0.447983 0.380168 0.740691 0.030 Uiso 0.454(5) 1 d R U P A 2
C33A C 0.6869(9) 0.3894(5) 0.7448(3) 0.0276(9) Uani 0.454(5) 1 d . . P A 2
H33C H 0.771524 0.366999 0.773677 0.033 Uiso 0.454(5) 1 calc R U P A 2
H33D H 0.682735 0.462207 0.740062 0.033 Uiso 0.454(5) 1 calc R 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
Pd N1 2.1005(14) . ?
Pd C31 2.1037(18) . ?
Pd C32 2.141(3) . ?
Pd C32A 2.188(4) . ?
Pd C33A 2.203(7) . ?
Pd C33 2.243(5) . ?
Pd P 2.2625(4) . ?
P C3 1.8099(17) . ?
P C8 1.8137(17) . ?
P C14 1.8197(18) . ?
N1 C1 1.360(2) . ?
N1 C2 1.396(2) . ?
N2 C1 1.335(2) . ?
N2 C20 1.467(2) . ?
N2 H2N 0.9011 . ?
N3 C1 1.337(2) . ?
N3 C23 1.466(2) . ?
N3 H3N 0.8724 . ?
C2 C3 1.401(2) . ?
C2 C7 1.413(2) . ?
C3 C4 1.406(2) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.391(2) . ?
C8 C9 1.399(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.400(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.518(3) . ?
C20 C22 1.522(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.515(3) . ?
C23 C24 1.518(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32A 1.347(5) . ?
C31 C32 1.466(5) . ?
C31 H31A 0.9893 . ?
C31 H31B 0.9928 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 C33 1.393(6) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32A C33A 1.358(9) . ?
C32A H32B 1.0000 . ?
C33A H33C 0.9900 . ?
C33A H33D 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
N1 Pd C31 175.99(7) . . ?
N1 Pd C32 135.88(12) . . ?
C31 Pd C32 40.38(12) . . ?
N1 Pd C32A 139.70(12) . . ?
C31 Pd C32A 36.52(13) . . ?
N1 Pd C33A 111.3(2) . . ?
C31 Pd C33A 64.8(2) . . ?
C32A Pd C33A 36.0(2) . . ?
N1 Pd C33 106.00(16) . . ?
C31 Pd C33 70.01(16) . . ?
C32 Pd C33 36.95(16) . . ?
N1 Pd P 83.22(4) . . ?
C31 Pd P 100.79(6) . . ?
C32 Pd P 136.39(10) . . ?
C32A Pd P 134.75(12) . . ?
C33A Pd P 162.08(16) . . ?
C33 Pd P 170.09(16) . . ?
C3 P C8 108.96(8) . . ?
C3 P C14 108.50(8) . . ?
C8 P C14 104.23(8) . . ?
C3 P Pd 102.05(5) . . ?
C8 P Pd 115.43(6) . . ?
C14 P Pd 117.39(6) . . ?
C1 N1 C2 121.11(14) . . ?
C1 N1 Pd 116.32(11) . . ?
C2 N1 Pd 119.58(11) . . ?
C1 N2 C20 126.32(14) . . ?
C1 N2 H2N 114.3 . . ?
C20 N2 H2N 116.3 . . ?
C1 N3 C23 123.29(14) . . ?
C1 N3 H3N 117.1 . . ?
C23 N3 H3N 116.5 . . ?
N2 C1 N3 116.83(15) . . ?
N2 C1 N1 124.05(15) . . ?
N3 C1 N1 119.07(14) . . ?
N1 C2 C3 119.33(14) . . ?
N1 C2 C7 122.64(15) . . ?
C3 C2 C7 117.86(15) . . ?
C2 C3 C4 120.32(15) . . ?
C2 C3 P 115.60(12) . . ?
C4 C3 P 124.08(13) . . ?
C5 C4 C3 120.78(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.16(16) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.02(16) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 120.85(16) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 119.52(16) . . ?
C13 C8 P 118.73(13) . . ?
C9 C8 P 121.75(14) . . ?
C10 C9 C8 119.57(19) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.77(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.90(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.09(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.15(17) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 119.21(17) . . ?
C15 C14 P 121.78(14) . . ?
C19 C14 P 118.55(14) . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.07(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C21 112.18(15) . . ?
N2 C20 C22 106.31(15) . . ?
C21 C20 C22 112.06(16) . . ?
N2 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C22 C20 H20 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C25 109.93(15) . . ?
N3 C23 C24 108.81(16) . . ?
C25 C23 C24 111.59(17) . . ?
N3 C23 H23 108.8 . . ?
C25 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32A C31 Pd 75.13(18) . . ?
C32 C31 Pd 71.18(14) . . ?
C32 C31 H31A 116.6 . . ?
Pd C31 H31A 116.7 . . ?
C32 C31 H31B 116.4 . . ?
Pd C31 H31B 116.5 . . ?
H31A C31 H31B 113.3 . . ?
C32A C31 H31C 115.9 . . ?
Pd C31 H31C 115.9 . . ?
C32A C31 H31D 116.0 . . ?
Pd C31 H31D 116.0 . . ?
H31C C31 H31D 113.0 . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 Pd 75.5(3) . . ?
C31 C32 Pd 68.44(15) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.5 . . ?
Pd C32 H32A 118.5 . . ?
C32 C33 Pd 67.5(2) . . ?
C32 C33 H33A 116.9 . . ?
Pd C33 H33A 116.9 . . ?
C32 C33 H33B 116.9 . . ?
Pd C33 H33B 116.9 . . ?
H33A C33 H33B 114.0 . . ?
C31 C32A C33A 117.2(4) . . ?
C31 C32A Pd 68.35(18) . . ?
C33A C32A Pd 72.6(3) . . ?
C31 C32A H32B 121.1 . . ?
C33A C32A H32B 120.9 . . ?
Pd C32A H32B 121.1 . . ?
C32A C33A Pd 71.4(3) . . ?
C32A C33A H33C 116.5 . . ?
Pd C33A H33C 116.5 . . ?
C32A C33A H33D 116.5 . . ?
Pd C33A H33D 116.5 . . ?
H33C C33A H33D 113.5 . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058

