# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1058574'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 N2, C5 H5 Cl3 N Pd'
_chemical_formula_sum            'C32 H42 Cl3 N3 Pd'
_chemical_formula_weight         681.44

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.2943(14)
_cell_length_b                   21.212(3)
_cell_length_c                   18.121(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.171(10)
_cell_angle_gamma                90.00
_cell_volume                     3259.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9647
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.19
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.31
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68324
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.87
_reflns_number_total             7601
_reflns_number_gt                5445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+1.5889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7601
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57877(2) 0.139961(11) 0.232769(14) 0.02689(8) Uani 1 1 d . . .
Cl1 Cl 0.61852(10) 0.03537(4) 0.21507(6) 0.0469(2) Uani 1 1 d . . .
Cl2 Cl 0.76818(10) 0.13441(4) 0.36290(5) 0.0451(2) Uani 1 1 d . . .
Cl3 Cl 0.39819(9) 0.14886(4) 0.10033(5) 0.03996(19) Uani 1 1 d . . .
N1 N 0.1867(2) 0.07134(11) 0.32141(13) 0.0230(5) Uani 1 1 d . . .
N2 N 0.0475(3) 0.07060(11) 0.19216(13) 0.0229(5) Uani 1 1 d . . .
N3 N 0.5338(3) 0.23177(12) 0.25047(14) 0.0287(5) Uani 1 1 d . . .
C1 C 0.0400(3) 0.07312(13) 0.26405(16) 0.0231(6) Uani 1 1 d . . .
H1 H -0.0538 0.0757 0.2729 0.028 Uiso 1 1 calc R . .
C2 C 0.2911(3) 0.06711(14) 0.28488(17) 0.0290(6) Uani 1 1 d . . .
H2 H 0.4028 0.0650 0.3116 0.035 Uiso 1 1 calc R . .
C3 C 0.2047(3) 0.06647(14) 0.20424(17) 0.0277(6) Uani 1 1 d . . .
H3 H 0.2440 0.0637 0.1635 0.033 Uiso 1 1 calc R . .
C4 C 0.2284(3) 0.07230(14) 0.40832(16) 0.0252(6) Uani 1 1 d . . .
C5 C 0.2311(3) 0.01470(14) 0.44620(18) 0.0292(6) Uani 1 1 d . . .
C6 C 0.2714(4) 0.01676(16) 0.52905(19) 0.0387(8) Uani 1 1 d . . .
H6 H 0.2755 -0.0211 0.5579 0.046 Uiso 1 1 calc R . .
C7 C 0.3055(4) 0.07401(17) 0.5697(2) 0.0423(8) Uani 1 1 d . . .
H7 H 0.3320 0.0747 0.6262 0.051 Uiso 1 1 calc R . .
C8 C 0.3019(4) 0.12965(16) 0.53039(19) 0.0378(7) Uani 1 1 d . . .
H8 H 0.3259 0.1680 0.5600 0.045 Uiso 1 1 calc R . .
C9 C 0.2633(3) 0.13049(14) 0.44748(17) 0.0296(6) Uani 1 1 d . . .
C10 C 0.2594(4) 0.19172(14) 0.40342(19) 0.0352(7) Uani 1 1 d . . .
H10 H 0.2251 0.1820 0.3447 0.042 Uiso 1 1 calc R . .
C11 C 0.1390(5) 0.23767(18) 0.4120(3) 0.0627(12) Uani 1 1 d . . .
H11A H 0.0374 0.2163 0.3965 0.094 Uiso 1 1 calc R . .
H11B H 0.1261 0.2741 0.3766 0.094 Uiso 1 1 calc R . .
H11C H 0.1769 0.2519 0.4683 0.094 Uiso 1 1 calc R . .
C12 C 0.4211(4) 0.22325(18) 0.4338(2) 0.0491(9) Uani 1 1 d . . .
H12A H 0.4591 0.2314 0.4919 0.074 Uiso 1 1 calc R . .
H12B H 0.4125 0.2632 0.4050 0.074 Uiso 1 1 calc R . .
H12C H 0.4954 0.1954 0.4238 0.074 Uiso 1 1 calc R . .
C13 C 0.1891(4) -0.04681(15) 0.4004(2) 0.0362(7) Uani 1 1 d . . .
H13 H 0.1923 -0.0402 0.3465 0.043 Uiso 1 1 calc R . .
C14 C 0.3045(4) -0.09986(17) 0.4439(2) 0.0534(10) Uani 1 1 d . . .
H14A H 0.4128 -0.0852 0.4588 0.080 Uiso 1 1 calc R . .
H14B H 0.2838 -0.1364 0.4078 0.080 Uiso 1 1 calc R . .
H14C H 0.2906 -0.1119 0.4928 0.080 Uiso 1 1 calc R . .
C15 C 0.0214(4) -0.06674(19) 0.3863(3) 0.0638(12) Uani 1 1 d . . .
H15A H 0.0149 -0.0724 0.4385 0.096 Uiso 1 1 calc R . .
H15B H -0.0047 -0.1065 0.3562 0.096 Uiso 1 1 calc R . .
H15C H -0.0533 -0.0341 0.3551 0.096 Uiso 1 1 calc R . .
C16 C -0.0894(3) 0.06933(13) 0.11529(16) 0.0235(6) Uani 1 1 d . . .
C17 C -0.1487(3) 0.01029(14) 0.08304(17) 0.0260(6) Uani 1 1 d . . .
C18 C -0.2855(3) 0.00995(15) 0.01124(18) 0.0318(7) Uani 1 1 d . . .
H18 H -0.3297 -0.0290 -0.0135 0.038 Uiso 1 1 calc R . .
C19 C -0.3570(3) 0.06574(16) -0.02401(18) 0.0344(7) Uani 1 1 d . . .
H19 H -0.4521 0.0646 -0.0717 0.041 Uiso 1 1 calc R . .
C20 C -0.2924(3) 0.12346(15) 0.00890(18) 0.0341(7) Uani 1 1 d . . .
H20 H -0.3427 0.1613 -0.0169 0.041 Uiso 1 1 calc R . .
C21 C -0.1540(3) 0.12659(14) 0.07962(17) 0.0278(6) Uani 1 1 d . . .
C22 C -0.0780(4) 0.18985(14) 0.11484(19) 0.0326(7) Uani 1 1 d . . .
H22 H 0.0327 0.1812 0.1542 0.039 Uiso 1 1 calc R . .
C23 C -0.0699(5) 0.23439(17) 0.0502(2) 0.0538(10) Uani 1 1 d . . .
H23A H -0.0199 0.2127 0.0191 0.081 Uiso 1 1 calc R . .
H23B H -0.0077 0.2717 0.0763 0.081 Uiso 1 1 calc R . .
H23C H -0.1768 0.2473 0.0138 0.081 Uiso 1 1 calc R . .
C24 C -0.1627(5) 0.22114(17) 0.1613(2) 0.0493(9) Uani 1 1 d . . .
H24A H -0.2705 0.2319 0.1239 0.074 Uiso 1 1 calc R . .
H24B H -0.1062 0.2596 0.1873 0.074 Uiso 1 1 calc R . .
H24C H -0.1658 0.1921 0.2027 0.074 Uiso 1 1 calc R . .
C25 C -0.0707(4) -0.05134(14) 0.12215(18) 0.0308(7) Uani 1 1 d . . .
H25 H 0.0260 -0.0409 0.1716 0.037 Uiso 1 1 calc R . .
C26 C -0.1803(5) -0.09018(16) 0.1485(3) 0.0548(11) Uani 1 1 d . . .
H26A H -0.2205 -0.0636 0.1800 0.082 Uiso 1 1 calc R . .
H26B H -0.1218 -0.1258 0.1817 0.082 Uiso 1 1 calc R . .
H26C H -0.2688 -0.1061 0.1005 0.082 Uiso 1 1 calc R . .
C27 C -0.0198(4) -0.08934(16) 0.0656(2) 0.0385(8) Uani 1 1 d . . .
H27A H -0.1123 -0.0988 0.0157 0.058 Uiso 1 1 calc R . .
H27B H 0.0293 -0.1288 0.0921 0.058 Uiso 1 1 calc R . .
H27C H 0.0562 -0.0648 0.0526 0.058 Uiso 1 1 calc R . .
C28 C 0.3830(4) 0.25186(16) 0.22384(19) 0.0367(7) Uani 1 1 d . . .
H28 H 0.3004 0.2227 0.1972 0.044 Uiso 1 1 calc R . .
C29 C 0.3447(4) 0.31277(16) 0.2338(2) 0.0427(8) Uani 1 1 d . . .
H29 H 0.2374 0.3251 0.2152 0.051 Uiso 1 1 calc R . .
C30 C 0.4638(5) 0.35606(17) 0.2711(2) 0.0474(9) Uani 1 1 d . . .
H30 H 0.4405 0.3987 0.2779 0.057 Uiso 1 1 calc R . .
C31 C 0.6166(4) 0.33540(17) 0.2979(2) 0.0456(8) Uani 1 1 d . . .
H31 H 0.7010 0.3640 0.3238 0.055 Uiso 1 1 calc R . .
C32 C 0.6481(4) 0.27393(15) 0.28752(19) 0.0377(7) Uani 1 1 d . . .
H32 H 0.7549 0.2606 0.3073 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.045(2) . ?
Pd1 Cl1 2.2931(9) . ?
Pd1 Cl2 2.2965(9) . ?
Pd1 Cl3 2.3052(9) . ?
N1 C1 1.334(3) . ?
N1 C2 1.383(3) . ?
N1 C4 1.460(3) . ?
N2 C1 1.334(3) . ?
N2 C3 1.389(3) . ?
N2 C16 1.452(3) . ?
N3 C32 1.340(4) . ?
N3 C28 1.350(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.349(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.394(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.391(4) . ?
C5 C13 1.509(4) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(4) . ?
C10 C12 1.527(4) . ?
C10 C11 1.539(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(5) . ?
C13 C15 1.532(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.391(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.398(4) . ?
C17 C25 1.522(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.529(4) . ?
C22 C24 1.521(4) . ?
C22 C23 1.531(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(4) . ?
C25 C26 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 Cl1 176.86(7) . . ?
N3 Pd1 Cl2 90.45(7) . . ?
Cl1 Pd1 Cl2 89.67(3) . . ?
N3 Pd1 Cl3 88.67(7) . . ?
Cl1 Pd1 Cl3 91.37(3) . . ?
Cl2 Pd1 Cl3 176.82(3) . . ?
C1 N1 C2 108.8(2) . . ?
C1 N1 C4 125.1(2) . . ?
C2 N1 C4 126.1(2) . . ?
C1 N2 C3 108.7(2) . . ?
C1 N2 C16 124.2(2) . . ?
C3 N2 C16 127.0(2) . . ?
C32 N3 C28 117.5(3) . . ?
C32 N3 Pd1 122.9(2) . . ?
C28 N3 Pd1 119.6(2) . . ?
N2 C1 N1 108.3(2) . . ?
N2 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
C3 C2 N1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 124.8(3) . . ?
C9 C4 N1 117.7(2) . . ?
C5 C4 N1 117.5(3) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C13 121.0(3) . . ?
C4 C5 C13 122.5(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.1(3) . . ?
C4 C9 C10 122.7(3) . . ?
C8 C9 C10 121.2(3) . . ?
C9 C10 C12 112.2(3) . . ?
C9 C10 C11 110.6(3) . . ?
C12 C10 C11 109.6(3) . . ?
C9 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 112.6(3) . . ?
C5 C13 C15 110.3(3) . . ?
C14 C13 C15 109.5(3) . . ?
C5 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.6(3) . . ?
C21 C16 N2 118.1(2) . . ?
C17 C16 N2 117.3(2) . . ?
C16 C17 C18 116.5(3) . . ?
C16 C17 C25 123.0(2) . . ?
C18 C17 C25 120.5(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.4(3) . . ?
C16 C21 C22 122.3(3) . . ?
C20 C21 C22 121.3(3) . . ?
C24 C22 C21 111.0(2) . . ?
C24 C22 C23 110.7(3) . . ?
C21 C22 C23 112.4(3) . . ?
C24 C22 H22 107.5 . . ?
C21 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C27 111.2(2) . . ?
C17 C25 C26 110.9(3) . . ?
C27 C25 C26 110.8(3) . . ?
C17 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.5(3) . . ?
N3 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 117.8(3) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N3 C32 C31 122.4(3) . . ?
N3 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag



Cl2 Pd1 N3 C32 44.2(2) . . . . ?
Cl3 Pd1 N3 C32 -132.7(2) . . . . ?
Cl2 Pd1 N3 C28 -136.0(2) . . . . ?
Cl3 Pd1 N3 C28 47.0(2) . . . . ?
C3 N2 C1 N1 0.6(3) . . . . ?
C16 N2 C1 N1 177.8(2) . . . . ?
C2 N1 C1 N2 -0.4(3) . . . . ?
C4 N1 C1 N2 -179.2(2) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
C4 N1 C2 C3 178.8(3) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
C1 N2 C3 C2 -0.5(3) . . . . ?
C16 N2 C3 C2 -177.6(3) . . . . ?
C1 N1 C4 C9 -94.3(3) . . . . ?
C2 N1 C4 C9 87.2(3) . . . . ?
C1 N1 C4 C5 86.0(3) . . . . ?
C2 N1 C4 C5 -92.5(3) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
N1 C4 C5 C6 179.9(2) . . . . ?
C9 C4 C5 C13 178.8(3) . . . . ?
N1 C4 C5 C13 -1.5(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C13 C5 C6 C7 -178.2(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C5 C4 C9 C8 -0.6(4) . . . . ?
N1 C4 C9 C8 179.7(2) . . . . ?
C5 C4 C9 C10 179.7(3) . . . . ?
N1 C4 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C7 C8 C9 C10 -179.9(3) . . . . ?
C4 C9 C10 C12 -117.3(3) . . . . ?
C8 C9 C10 C12 63.1(4) . . . . ?
C4 C9 C10 C11 120.1(3) . . . . ?
C8 C9 C10 C11 -59.5(4) . . . . ?
C6 C5 C13 C14 -45.8(4) . . . . ?
C4 C5 C13 C14 135.7(3) . . . . ?
C6 C5 C13 C15 76.8(4) . . . . ?
C4 C5 C13 C15 -101.7(3) . . . . ?
C1 N2 C16 C21 87.5(3) . . . . ?
C3 N2 C16 C21 -95.7(3) . . . . ?
C1 N2 C16 C17 -91.3(3) . . . . ?
C3 N2 C16 C17 85.4(3) . . . . ?
C21 C16 C17 C18 -2.1(4) . . . . ?
N2 C16 C17 C18 176.7(2) . . . . ?
C21 C16 C17 C25 177.4(3) . . . . ?
N2 C16 C17 C25 -3.8(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C25 C17 C18 C19 179.6(3) . . . . ?
C17 C18 C19 C20 2.4(4) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C17 C16 C21 C20 3.4(4) . . . . ?
N2 C16 C21 C20 -175.3(2) . . . . ?
C17 C16 C21 C22 -176.0(2) . . . . ?
N2 C16 C21 C22 5.2(4) . . . . ?
C19 C20 C21 C16 -1.8(4) . . . . ?
C19 C20 C21 C22 177.7(3) . . . . ?
C16 C21 C22 C24 -101.3(3) . . . . ?
C20 C21 C22 C24 79.3(4) . . . . ?
C16 C21 C22 C23 134.1(3) . . . . ?
C20 C21 C22 C23 -45.3(4) . . . . ?
C16 C17 C25 C27 -119.2(3) . . . . ?
C18 C17 C25 C27 60.3(3) . . . . ?
C16 C17 C25 C26 117.1(3) . . . . ?
C18 C17 C25 C26 -63.3(4) . . . . ?
C32 N3 C28 C29 -0.3(5) . . . . ?
Pd1 N3 C28 C29 180.0(2) . . . . ?
N3 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 -1.1(5) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C28 N3 C32 C31 -0.8(5) . . . . ?
Pd1 N3 C32 C31 179.0(3) . . . . ?
C30 C31 C32 N3 0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1058575'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 N2, C5 H5 Cl3 N Pt'
_chemical_formula_sum            'C26 H30 Cl3 N3 Pt'
_chemical_formula_weight         685.97

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'

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

_cell_length_a                   35.0384(12)
_cell_length_b                   9.1217(3)
_cell_length_c                   16.6331(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5316.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9154
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.21
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_max          0.35
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57383
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.55
_reflns_number_total             12206
_reflns_number_gt                10610
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.475(8)
_refine_ls_number_reflns         12206
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.357490(8) 0.42159(3) 0.105988(16) 0.02729(8) Uani 1 1 d . . .
Pt2 Pt 0.362898(8) 0.04145(3) 0.617631(17) 0.02964(8) Uani 1 1 d . . .
Cl1 Cl 0.29760(6) 0.3937(3) 0.05158(13) 0.0479(6) Uani 1 1 d . . .
Cl2 Cl 0.38094(6) 0.4860(3) -0.01794(11) 0.0417(5) Uani 1 1 d . . .
Cl3 Cl 0.41856(5) 0.4433(3) 0.15496(11) 0.0387(5) Uani 1 1 d . . .
Cl4 Cl 0.30445(6) -0.0135(3) 0.56428(13) 0.0566(7) Uani 1 1 d . . .
Cl5 Cl 0.39119(6) 0.0078(3) 0.49430(12) 0.0435(5) Uani 1 1 d . . .
Cl6 Cl 0.42210(6) 0.0944(3) 0.66993(13) 0.0559(7) Uani 1 1 d . . .
N1 N 0.33783(18) 0.3656(8) 0.2167(4) 0.0321(15) Uani 1 1 d . . .
N2 N 0.33982(17) 0.0733(8) 0.7281(4) 0.0299(14) Uani 1 1 d . . .
N3 N 0.37163(17) 0.5588(7) 0.6053(4) 0.0319(14) Uani 1 1 d . . .
N4 N 0.42121(19) 0.5879(8) 0.5319(4) 0.0314(15) Uani 1 1 d . . .
N5 N 0.37310(17) 0.8956(7) 0.1140(4) 0.0270(13) Uani 1 1 d . . .
N6 N 0.42210(18) 0.8964(7) 0.0375(4) 0.0282(14) Uani 1 1 d . . .
C1 C 0.3034(3) 0.4151(11) 0.2443(5) 0.046(2) Uani 1 1 d . . .
H1 H 0.2882 0.4767 0.2111 0.055 Uiso 1 1 calc R . .
C2 C 0.2905(3) 0.3766(13) 0.3195(6) 0.060(3) Uani 1 1 d . . .
H2 H 0.2670 0.4152 0.3383 0.072 Uiso 1 1 calc R . .
C3 C 0.3111(3) 0.2832(12) 0.3682(5) 0.051(3) Uani 1 1 d . . .
H3 H 0.3016 0.2549 0.4194 0.062 Uiso 1 1 calc R . .
C4 C 0.3453(3) 0.2326(11) 0.3412(5) 0.045(2) Uani 1 1 d . . .
H4 H 0.3603 0.1689 0.3734 0.054 Uiso 1 1 calc R . .
C5 C 0.3578(3) 0.2763(10) 0.2650(5) 0.040(2) Uani 1 1 d . . .
H5 H 0.3818 0.2409 0.2466 0.048 Uiso 1 1 calc R . .
C6 C 0.3485(2) 0.1903(10) 0.7723(5) 0.0346(19) Uani 1 1 d . . .
H6 H 0.3653 0.2616 0.7504 0.042 Uiso 1 1 calc R . .
C7 C 0.3339(3) 0.2125(10) 0.8497(5) 0.038(2) Uani 1 1 d . . .
H7 H 0.3413 0.2962 0.8800 0.045 Uiso 1 1 calc R . .
C8 C 0.3091(2) 0.1129(11) 0.8811(6) 0.045(2) Uani 1 1 d . . .
H8 H 0.2988 0.1256 0.9335 0.054 Uiso 1 1 calc R . .
C9 C 0.2992(3) -0.0079(11) 0.8347(5) 0.047(2) Uani 1 1 d . . .
H9 H 0.2816 -0.0787 0.8544 0.056 Uiso 1 1 calc R . .
C10 C 0.3151(2) -0.0231(11) 0.7603(5) 0.039(2) Uani 1 1 d . . .
H10 H 0.3083 -0.1067 0.7294 0.046 Uiso 1 1 calc R . .
C11 C 0.3943(2) 0.6595(9) 0.5723(4) 0.0290(17) Uani 1 1 d . . .
H11 H 0.3918 0.7629 0.5769 0.035 Uiso 1 1 calc R . .
C12 C 0.3845(3) 0.4230(10) 0.5869(5) 0.045(2) Uani 1 1 d . . .
H12 H 0.3736 0.3326 0.6035 0.054 Uiso 1 1 calc R . .
C13 C 0.4156(3) 0.4397(11) 0.5412(5) 0.045(2) Uani 1 1 d . . .
H13 H 0.4308 0.3635 0.5192 0.055 Uiso 1 1 calc R . .
C14 C 0.3416(2) 0.5835(10) 0.6660(5) 0.0331(17) Uani 1 1 d . . .
C15 C 0.3533(3) 0.5978(10) 0.7459(5) 0.039(2) Uani 1 1 d . . .
C16 C 0.3249(3) 0.6061(10) 0.8048(5) 0.043(2) Uani 1 1 d . . .
H16 H 0.3318 0.6133 0.8598 0.052 Uiso 1 1 calc R . .
C17 C 0.2858(3) 0.6037(11) 0.7830(5) 0.044(2) Uani 1 1 d . . .
C18 C 0.2768(2) 0.5933(13) 0.7034(6) 0.052(3) Uani 1 1 d . . .
H18 H 0.2505 0.5937 0.6889 0.063 Uiso 1 1 calc R . .
C19 C 0.3040(3) 0.5822(13) 0.6415(6) 0.050(2) Uani 1 1 d . . .
C20 C 0.3947(3) 0.5960(13) 0.7691(5) 0.052(3) Uani 1 1 d . . .
H20A H 0.4074 0.6825 0.7466 0.078 Uiso 1 1 calc R . .
H20B H 0.4068 0.5070 0.7479 0.078 Uiso 1 1 calc R . .
H20C H 0.3970 0.5974 0.8278 0.078 Uiso 1 1 calc R . .
C21 C 0.2565(3) 0.6058(14) 0.8492(7) 0.063(3) Uani 1 1 d . . .
H21A H 0.2624 0.5286 0.8883 0.095 Uiso 1 1 calc R . .
H21B H 0.2311 0.5888 0.8264 0.095 Uiso 1 1 calc R . .
H21C H 0.2570 0.7014 0.8761 0.095 Uiso 1 1 calc R . .
C22 C 0.2935(3) 0.5752(16) 0.5541(5) 0.065(3) Uani 1 1 d . . .
H22A H 0.3054 0.4887 0.5296 0.097 Uiso 1 1 calc R . .
H22B H 0.3026 0.6637 0.5268 0.097 Uiso 1 1 calc R . .
H22C H 0.2657 0.5685 0.5487 0.097 Uiso 1 1 calc R . .
C23 C 0.4509(2) 0.6552(9) 0.4834(5) 0.0289(17) Uani 1 1 d . . .
C24 C 0.4794(2) 0.7363(10) 0.5214(5) 0.0344(19) Uani 1 1 d . . .
C25 C 0.5070(2) 0.7987(11) 0.4719(5) 0.040(2) Uani 1 1 d . . .
H25 H 0.5263 0.8577 0.4954 0.048 Uiso 1 1 calc R . .
C26 C 0.5070(2) 0.7776(9) 0.3900(5) 0.0365(18) Uani 1 1 d . . .
C27 C 0.4782(2) 0.6924(11) 0.3551(5) 0.037(2) Uani 1 1 d . . .
H27 H 0.4782 0.6762 0.2987 0.045 Uiso 1 1 calc R . .
C28 C 0.4498(2) 0.6319(9) 0.4017(5) 0.0331(18) Uani 1 1 d . . .
C29 C 0.4798(3) 0.7603(13) 0.6113(5) 0.056(3) Uani 1 1 d . . .
H29A H 0.4570 0.8156 0.6271 0.085 Uiso 1 1 calc R . .
H29B H 0.5027 0.8155 0.6263 0.085 Uiso 1 1 calc R . .
H29C H 0.4799 0.6652 0.6388 0.085 Uiso 1 1 calc R . .
C30 C 0.4180(3) 0.5442(12) 0.3627(5) 0.054(3) Uani 1 1 d . . .
H30A H 0.4183 0.4438 0.3837 0.081 Uiso 1 1 calc R . .
H30B H 0.4219 0.5421 0.3044 0.081 Uiso 1 1 calc R . .
H30C H 0.3934 0.5900 0.3749 0.081 Uiso 1 1 calc R . .
C31 C 0.5380(2) 0.8465(12) 0.3379(6) 0.048(2) Uani 1 1 d . . .
H31A H 0.5617 0.8544 0.3690 0.072 Uiso 1 1 calc R . .
H31B H 0.5299 0.9445 0.3208 0.072 Uiso 1 1 calc R . .
H31C H 0.5424 0.7850 0.2905 0.072 Uiso 1 1 calc R . .
C32 C 0.3992(2) 0.8106(9) 0.0797(4) 0.0278(16) Uani 1 1 d . . .
H32 H 0.4010 0.7071 0.0846 0.033 Uiso 1 1 calc R . .
C33 C 0.3795(2) 1.0373(10) 0.0931(5) 0.039(2) Uani 1 1 d . . .
H33 H 0.3651 1.1202 0.1098 0.047 Uiso 1 1 calc R . .
C34 C 0.4103(2) 1.0377(11) 0.0440(5) 0.041(2) Uani 1 1 d . . .
H34 H 0.4215 1.1208 0.0190 0.049 Uiso 1 1 calc R . .
C35 C 0.34466(19) 0.8493(9) 0.1727(5) 0.0258(16) Uani 1 1 d . . .
C36 C 0.3552(3) 0.8515(9) 0.2538(5) 0.0364(19) Uani 1 1 d . . .
C37 C 0.3277(3) 0.8216(10) 0.3104(5) 0.042(2) Uani 1 1 d . . .
H37 H 0.3342 0.8242 0.3658 0.050 Uiso 1 1 calc R . .
C38 C 0.2896(3) 0.7869(12) 0.2872(6) 0.047(2) Uani 1 1 d . . .
C39 C 0.2817(2) 0.7797(12) 0.2077(6) 0.050(3) Uani 1 1 d . . .
H39 H 0.2566 0.7521 0.1919 0.060 Uiso 1 1 calc R . .
C40 C 0.3083(2) 0.8107(11) 0.1472(5) 0.040(2) Uani 1 1 d . . .
C41 C 0.3957(3) 0.8905(11) 0.2774(5) 0.047(2) Uani 1 1 d . . .
H41A H 0.3976 0.8955 0.3361 0.071 Uiso 1 1 calc R . .
H41B H 0.4025 0.9858 0.2542 0.071 Uiso 1 1 calc R . .
H41C H 0.4132 0.8154 0.2571 0.071 Uiso 1 1 calc R . .
C42 C 0.2609(3) 0.7528(13) 0.3510(7) 0.068(3) Uani 1 1 d . . .
H42A H 0.2658 0.6547 0.3728 0.102 Uiso 1 1 calc R . .
H42B H 0.2352 0.7559 0.3278 0.102 Uiso 1 1 calc R . .
H42C H 0.2628 0.8254 0.3943 0.102 Uiso 1 1 calc R . .
C43 C 0.2988(3) 0.8070(12) 0.0600(5) 0.049(2) Uani 1 1 d . . .
H43A H 0.3069 0.7130 0.0371 0.073 Uiso 1 1 calc R . .
H43B H 0.3120 0.8872 0.0324 0.073 Uiso 1 1 calc R . .
H43C H 0.2712 0.8183 0.0531 0.073 Uiso 1 1 calc R . .
C44 C 0.4533(2) 0.8406(10) -0.0117(5) 0.0318(18) Uani 1 1 d . . .
C45 C 0.4838(2) 0.7721(9) 0.0253(5) 0.0323(18) Uani 1 1 d . . .
C46 C 0.5116(2) 0.7145(10) -0.0256(5) 0.0354(19) Uani 1 1 d . . .
H46 H 0.5329 0.6656 -0.0022 0.042 Uiso 1 1 calc R . .
C47 C 0.5100(2) 0.7246(10) -0.1076(5) 0.042(2) Uani 1 1 d . . .
C48 C 0.4796(2) 0.8011(11) -0.1419(5) 0.040(2) Uani 1 1 d . . .
H48 H 0.4789 0.8145 -0.1985 0.048 Uiso 1 1 calc R . .
C49 C 0.4500(2) 0.8586(10) -0.0945(5) 0.040(2) Uani 1 1 d . . .
C50 C 0.4874(2) 0.7577(11) 0.1150(5) 0.048(2) Uani 1 1 d . . .
H50A H 0.4711 0.6771 0.1337 0.072 Uiso 1 1 calc R . .
H50B H 0.4793 0.8493 0.1406 0.072 Uiso 1 1 calc R . .
H50C H 0.5140 0.7373 0.1291 0.072 Uiso 1 1 calc R . .
C51 C 0.5401(3) 0.6560(13) -0.1606(6) 0.054(3) Uani 1 1 d . . .
H51A H 0.5338 0.5528 -0.1700 0.081 Uiso 1 1 calc R . .
H51B H 0.5650 0.6626 -0.1340 0.081 Uiso 1 1 calc R . .
H51C H 0.5411 0.7081 -0.2121 0.081 Uiso 1 1 calc R . .
C52 C 0.4165(3) 0.9350(14) -0.1326(5) 0.066(3) Uani 1 1 d . . .
H52A H 0.4188 0.9304 -0.1913 0.099 Uiso 1 1 calc R . .
H52B H 0.4160 1.0377 -0.1154 0.099 Uiso 1 1 calc R . .
H52C H 0.3928 0.8866 -0.1160 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.032(6) . ?
Pt1 Cl2 2.2954(19) . ?
Pt1 Cl3 2.2981(18) . ?
Pt1 Cl1 2.299(2) . ?
Pt2 N2 2.028(6) . ?
Pt2 Cl4 2.288(2) . ?
Pt2 Cl5 2.2988(19) . ?
Pt2 Cl6 2.301(2) . ?
N1 C5 1.342(10) . ?
N1 C1 1.367(11) . ?
N2 C6 1.332(11) . ?
N2 C10 1.346(10) . ?
N3 C11 1.333(10) . ?
N3 C12 1.353(11) . ?
N3 C14 1.476(9) . ?
N4 C11 1.329(9) . ?
N4 C13 1.375(12) . ?
N4 C23 1.453(9) . ?
N5 C32 1.326(9) . ?
N5 C33 1.356(11) . ?
N5 C35 1.459(9) . ?
N6 C32 1.323(10) . ?
N6 C34 1.358(11) . ?
N6 C44 1.458(10) . ?
C1 C2 1.376(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.401(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.362(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.336(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.378(12) . ?
C14 C15 1.397(11) . ?
C15 C16 1.399(11) . ?
C15 C20 1.502(12) . ?
C16 C17 1.415(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(13) . ?
C17 C21 1.506(11) . ?
C18 C19 1.407(12) . ?
C18 H18 0.9500 . ?
C19 C22 1.501(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C28 1.376(10) . ?
C23 C24 1.394(11) . ?
C24 C25 1.390(11) . ?
C24 C29 1.510(11) . ?
C25 C26 1.376(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(12) . ?
C26 C31 1.526(11) . ?
C27 C28 1.376(11) . ?
C27 H27 0.9500 . ?
C28 C30 1.517(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C33 C34 1.353(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.387(11) . ?
C35 C36 1.398(11) . ?
C36 C37 1.375(12) . ?
C36 C41 1.513(12) . ?
C37 C38 1.424(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(13) . ?
C38 C42 1.497(13) . ?
C39 C40 1.401(12) . ?
C39 H39 0.9500 . ?
C40 C43 1.489(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.383(11) . ?
C44 C49 1.392(11) . ?
C45 C46 1.394(11) . ?
C45 C50 1.503(11) . ?
C46 C47 1.367(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(12) . ?
C47 C51 1.511(11) . ?
C48 C49 1.403(12) . ?
C48 H48 0.9500 . ?
C49 C52 1.506(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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 Cl2 178.78(19) . . ?
N1 Pt1 Cl3 90.92(18) . . ?
Cl2 Pt1 Cl3 87.87(7) . . ?
N1 Pt1 Cl1 91.13(19) . . ?
Cl2 Pt1 Cl1 90.09(8) . . ?
Cl3 Pt1 Cl1 177.15(8) . . ?
N2 Pt2 Cl4 91.47(18) . . ?
N2 Pt2 Cl5 177.92(18) . . ?
Cl4 Pt2 Cl5 90.61(8) . . ?
N2 Pt2 Cl6 89.26(18) . . ?
Cl4 Pt2 Cl6 179.15(10) . . ?
Cl5 Pt2 Cl6 88.67(8) . . ?
C5 N1 C1 117.4(7) . . ?
C5 N1 Pt1 121.2(6) . . ?
C1 N1 Pt1 121.3(6) . . ?
C6 N2 C10 116.8(7) . . ?
C6 N2 Pt2 121.6(6) . . ?
C10 N2 Pt2 121.6(6) . . ?
C11 N3 C12 109.8(6) . . ?
C11 N3 C14 127.0(7) . . ?
C12 N3 C14 122.2(6) . . ?
C11 N4 C13 108.9(7) . . ?
C11 N4 C23 125.5(7) . . ?
C13 N4 C23 125.6(7) . . ?
C32 N5 C33 109.5(6) . . ?
C32 N5 C35 126.1(7) . . ?
C33 N5 C35 124.0(6) . . ?
C32 N6 C34 109.5(7) . . ?
C32 N6 C44 123.2(7) . . ?
C34 N6 C44 127.2(7) . . ?
N1 C1 C2 120.7(9) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 121.3(9) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.4(9) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 118.7(9) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.4(9) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 122.7(8) . . ?
N2 C6 H6 118.7 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 118.4(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 118.9(9) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 123.9(8) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N4 C11 N3 107.0(7) . . ?
N4 C11 H11 126.5 . . ?
N3 C11 H11 126.5 . . ?
C13 C12 N3 107.2(8) . . ?
C13 C12 H12 126.4 . . ?
N3 C12 H12 126.4 . . ?
C12 C13 N4 107.1(8) . . ?
C12 C13 H13 126.5 . . ?
N4 C13 H13 126.5 . . ?
C19 C14 C15 124.2(8) . . ?
C19 C14 N3 118.6(8) . . ?
C15 C14 N3 117.1(7) . . ?
C14 C15 C16 117.5(8) . . ?
C14 C15 C20 121.8(7) . . ?
C16 C15 C20 120.6(8) . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.3(8) . . ?
C18 C17 C21 123.5(9) . . ?
C16 C17 C21 118.1(9) . . ?
C17 C18 C19 123.9(9) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C14 C19 C18 115.5(8) . . ?
C14 C19 C22 121.3(8) . . ?
C18 C19 C22 123.1(9) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 123.4(7) . . ?
C28 C23 N4 117.5(7) . . ?
C24 C23 N4 119.1(7) . . ?
C25 C24 C23 116.5(7) . . ?
C25 C24 C29 121.4(8) . . ?
C23 C24 C29 122.1(7) . . ?
C26 C25 C24 122.0(8) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 119.3(8) . . ?
C25 C26 C31 120.3(8) . . ?
C27 C26 C31 120.4(8) . . ?
C28 C27 C26 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C23 C28 C27 118.3(8) . . ?
C23 C28 C30 121.6(7) . . ?
C27 C28 C30 120.1(7) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 N5 107.5(7) . . ?
N6 C32 H32 126.2 . . ?
N5 C32 H32 126.2 . . ?
C34 C33 N5 106.7(7) . . ?
C34 C33 H33 126.6 . . ?
N5 C33 H33 126.6 . . ?
C33 C34 N6 106.8(8) . . ?
C33 C34 H34 126.6 . . ?
N6 C34 H34 126.6 . . ?
C40 C35 C36 122.8(7) . . ?
C40 C35 N5 119.7(7) . . ?
C36 C35 N5 117.4(7) . . ?
C37 C36 C35 118.1(8) . . ?
C37 C36 C41 121.8(8) . . ?
C35 C36 C41 120.1(7) . . ?
C36 C37 C38 121.1(8) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 117.9(8) . . ?
C39 C38 C42 123.0(9) . . ?
C37 C38 C42 119.1(9) . . ?
C38 C39 C40 123.7(9) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 H39 118.2 . . ?
C35 C40 C39 116.3(8) . . ?
C35 C40 C43 120.7(8) . . ?
C39 C40 C43 123.0(9) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 123.9(8) . . ?
C45 C44 N6 119.2(7) . . ?
C49 C44 N6 116.9(7) . . ?
C44 C45 C46 116.1(7) . . ?
C44 C45 C50 123.0(7) . . ?
C46 C45 C50 120.8(7) . . ?
C47 C46 C45 123.4(8) . . ?
C47 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C46 C47 C48 118.3(8) . . ?
C46 C47 C51 121.6(9) . . ?
C48 C47 C51 120.2(8) . . ?
C47 C48 C49 121.4(7) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 116.7(8) . . ?
C44 C49 C52 122.4(8) . . ?
C48 C49 C52 120.9(8) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl3 Pt1 N1 C5 -40.0(6) . . . . ?
Cl1 Pt1 N1 C5 138.0(6) . . . . ?
Cl3 Pt1 N1 C1 141.2(7) . . . . ?
Cl1 Pt1 N1 C1 -40.8(7) . . . . ?
Cl4 Pt2 N2 C6 -133.1(6) . . . . ?
Cl6 Pt2 N2 C6 47.4(6) . . . . ?
Cl4 Pt2 N2 C10 47.2(6) . . . . ?
Cl6 Pt2 N2 C10 -132.4(6) . . . . ?
C5 N1 C1 C2 1.4(14) . . . . ?
Pt1 N1 C1 C2 -179.8(8) . . . . ?
N1 C1 C2 C3 -2.4(17) . . . . ?
C1 C2 C3 C4 1.9(17) . . . . ?
C2 C3 C4 C5 -0.6(15) . . . . ?
C1 N1 C5 C4 -0.2(13) . . . . ?
Pt1 N1 C5 C4 -178.9(7) . . . . ?
C3 C4 C5 N1 -0.2(14) . . . . ?
C10 N2 C6 C7 1.8(12) . . . . ?
Pt2 N2 C6 C7 -177.9(6) . . . . ?
N2 C6 C7 C8 -1.5(13) . . . . ?
C6 C7 C8 C9 0.0(13) . . . . ?
C7 C8 C9 C10 1.0(13) . . . . ?
C6 N2 C10 C9 -0.7(13) . . . . ?
Pt2 N2 C10 C9 179.0(7) . . . . ?
C8 C9 C10 N2 -0.7(14) . . . . ?
C13 N4 C11 N3 -1.2(9) . . . . ?
C23 N4 C11 N3 176.8(7) . . . . ?
C12 N3 C11 N4 1.1(9) . . . . ?
C14 N3 C11 N4 169.5(7) . . . . ?
C11 N3 C12 C13 -0.6(10) . . . . ?
C14 N3 C12 C13 -169.6(8) . . . . ?
N3 C12 C13 N4 -0.2(11) . . . . ?
C11 N4 C13 C12 0.9(11) . . . . ?
C23 N4 C13 C12 -177.2(8) . . . . ?
C11 N3 C14 C19 103.7(11) . . . . ?
C12 N3 C14 C19 -89.2(11) . . . . ?
C11 N3 C14 C15 -80.1(10) . . . . ?
C12 N3 C14 C15 86.9(10) . . . . ?
C19 C14 C15 C16 2.4(14) . . . . ?
N3 C14 C15 C16 -173.5(7) . . . . ?
C19 C14 C15 C20 179.0(9) . . . . ?
N3 C14 C15 C20 3.1(13) . . . . ?
C14 C15 C16 C17 -1.6(13) . . . . ?
C20 C15 C16 C17 -178.3(9) . . . . ?
C15 C16 C17 C18 -0.1(15) . . . . ?
C15 C16 C17 C21 177.2(9) . . . . ?
C16 C17 C18 C19 1.2(16) . . . . ?
C21 C17 C18 C19 -175.9(11) . . . . ?
C15 C14 C19 C18 -1.3(15) . . . . ?
N3 C14 C19 C18 174.5(9) . . . . ?
C15 C14 C19 C22 176.4(10) . . . . ?
N3 C14 C19 C22 -7.7(16) . . . . ?
C17 C18 C19 C14 -0.5(17) . . . . ?
C17 C18 C19 C22 -178.2(12) . . . . ?
C11 N4 C23 C28 -113.5(9) . . . . ?
C13 N4 C23 C28 64.3(11) . . . . ?
C11 N4 C23 C24 68.1(11) . . . . ?
C13 N4 C23 C24 -114.2(10) . . . . ?
C28 C23 C24 C25 2.0(12) . . . . ?
N4 C23 C24 C25 -179.7(7) . . . . ?
C28 C23 C24 C29 179.8(8) . . . . ?
N4 C23 C24 C29 -1.9(12) . . . . ?
C23 C24 C25 C26 -2.2(13) . . . . ?
C29 C24 C25 C26 180.0(9) . . . . ?
C24 C25 C26 C27 0.8(14) . . . . ?
C24 C25 C26 C31 -179.2(8) . . . . ?
C25 C26 C27 C28 0.9(13) . . . . ?
C31 C26 C27 C28 -179.0(8) . . . . ?
C24 C23 C28 C27 -0.3(13) . . . . ?
N4 C23 C28 C27 -178.7(7) . . . . ?
C24 C23 C28 C30 -179.4(9) . . . . ?
N4 C23 C28 C30 2.3(12) . . . . ?
C26 C27 C28 C23 -1.2(13) . . . . ?
C26 C27 C28 C30 177.9(9) . . . . ?
C34 N6 C32 N5 -0.7(9) . . . . ?
C44 N6 C32 N5 -177.0(6) . . . . ?
C33 N5 C32 N6 0.1(9) . . . . ?
C35 N5 C32 N6 -172.9(7) . . . . ?
C32 N5 C33 C34 0.5(10) . . . . ?
C35 N5 C33 C34 173.8(7) . . . . ?
N5 C33 C34 N6 -1.0(10) . . . . ?
C32 N6 C34 C33 1.1(10) . . . . ?
C44 N6 C34 C33 177.2(7) . . . . ?
C32 N5 C35 C40 -94.9(10) . . . . ?
C33 N5 C35 C40 93.0(10) . . . . ?
C32 N5 C35 C36 87.5(10) . . . . ?
C33 N5 C35 C36 -84.6(10) . . . . ?
C40 C35 C36 C37 -3.5(13) . . . . ?
N5 C35 C36 C37 173.9(7) . . . . ?
C40 C35 C36 C41 178.2(8) . . . . ?
N5 C35 C36 C41 -4.3(11) . . . . ?
C35 C36 C37 C38 1.0(14) . . . . ?
C41 C36 C37 C38 179.2(9) . . . . ?
C36 C37 C38 C39 2.1(15) . . . . ?
C36 C37 C38 C42 179.0(9) . . . . ?
C37 C38 C39 C40 -2.9(16) . . . . ?
C42 C38 C39 C40 -179.7(10) . . . . ?
C36 C35 C40 C39 2.7(14) . . . . ?
N5 C35 C40 C39 -174.7(8) . . . . ?
C36 C35 C40 C43 -178.7(9) . . . . ?
N5 C35 C40 C43 3.9(13) . . . . ?
C38 C39 C40 C35 0.6(15) . . . . ?
C38 C39 C40 C43 -178.0(10) . . . . ?
C32 N6 C44 C45 -65.7(11) . . . . ?
C34 N6 C44 C45 118.7(10) . . . . ?
C32 N6 C44 C49 113.4(9) . . . . ?
C34 N6 C44 C49 -62.2(11) . . . . ?
C49 C44 C45 C46 -2.4(13) . . . . ?
N6 C44 C45 C46 176.7(7) . . . . ?
C49 C44 C45 C50 178.2(9) . . . . ?
N6 C44 C45 C50 -2.7(13) . . . . ?
C44 C45 C46 C47 0.8(13) . . . . ?
C50 C45 C46 C47 -179.8(8) . . . . ?
C45 C46 C47 C48 2.3(13) . . . . ?
C45 C46 C47 C51 -177.9(9) . . . . ?
C46 C47 C48 C49 -4.0(14) . . . . ?
C51 C47 C48 C49 176.2(9) . . . . ?
C45 C44 C49 C48 0.9(14) . . . . ?
N6 C44 C49 C48 -178.3(8) . . . . ?
C45 C44 C49 C52 -179.4(10) . . . . ?
N6 C44 C49 C52 1.5(13) . . . . ?
C47 C48 C49 C44 2.5(14) . . . . ?
C47 C48 C49 C52 -177.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.481
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.189
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1058576'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 N2, C5 H5 Cl3 N Pt'
_chemical_formula_sum            'C32 H42 Cl3 N3 Pt'
_chemical_formula_weight         770.13

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.3227(2)
_cell_length_b                   21.1418(5)
_cell_length_c                   18.1068(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.1620(10)
_cell_angle_gamma                90.00
_cell_volume                     3230.18(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_max          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    4.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81582
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.57
_reflns_number_total             7456
_reflns_number_gt                6645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0168P)²+10.9219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7456
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.083172(15) 0.858720(6) 0.235881(8) 0.01899(4) Uani 1 1 d . . .
Cl1 Cl -0.10172(12) 0.85099(5) 0.10185(6) 0.0349(2) Uani 1 1 d . . .
Cl2 Cl 0.27494(13) 0.86505(5) 0.36722(6) 0.0362(2) Uani 1 1 d . . .
Cl3 Cl 0.12394(13) 0.96355(5) 0.21686(7) 0.0352(2) Uani 1 1 d . . .
N1 N 0.5487(3) 0.92831(13) 0.19294(17) 0.0168(5) Uani 1 1 d . . .
N2 N 0.6872(3) 0.92729(13) 0.32340(17) 0.0166(5) Uani 1 1 d . . .
N3 N 0.0359(4) 0.76841(17) 0.2519(2) 0.0335(8) Uani 1 1 d . . .
C1 C 0.5402(4) 0.92547(15) 0.2645(2) 0.0170(6) Uani 1 1 d . . .
H1 H 0.4457 0.9227 0.2722 0.020 Uiso 1 1 calc R . .
C2 C 0.7063(4) 0.93177(17) 0.2065(2) 0.0208(7) Uani 1 1 d . . .
H2 H 0.7458 0.9342 0.1661 0.025 Uiso 1 1 calc R . .
C3 C 0.7927(4) 0.93096(17) 0.2878(2) 0.0215(7) Uani 1 1 d . . .
H3 H 0.9050 0.9326 0.3157 0.026 Uiso 1 1 calc R . .
C4 C 0.7294(4) 0.92570(17) 0.4103(2) 0.0188(7) Uani 1 1 d . . .
C5 C 0.7635(4) 0.86717(17) 0.4494(2) 0.0220(7) Uani 1 1 d . . .
C6 C 0.8023(5) 0.8675(2) 0.5330(2) 0.0291(8) Uani 1 1 d . . .
H6 H 0.8261 0.8288 0.5626 0.035 Uiso 1 1 calc R . .
C7 C 0.8063(5) 0.9238(2) 0.5729(2) 0.0349(9) Uani 1 1 d . . .
H7 H 0.8329 0.9232 0.6297 0.042 Uiso 1 1 calc R . .
C8 C 0.7721(5) 0.9811(2) 0.5317(2) 0.0309(9) Uani 1 1 d . . .
H8 H 0.7757 1.0191 0.5605 0.037 Uiso 1 1 calc R . .
C9 C 0.7326(4) 0.98337(18) 0.4486(2) 0.0229(7) Uani 1 1 d . . .
C10 C 0.6906(5) 1.04562(18) 0.4026(2) 0.0271(8) Uani 1 1 d . . .
H10 H 0.6913 1.0389 0.3481 0.032 Uiso 1 1 calc R . .
C11 C 0.8093(5) 1.0974(2) 0.4465(3) 0.0376(10) Uani 1 1 d . . .
H11A H 0.7998 1.1091 0.4966 0.056 Uiso 1 1 calc R . .
H11B H 0.7877 1.1346 0.4109 0.056 Uiso 1 1 calc R . .
H11C H 0.9168 1.0821 0.4602 0.056 Uiso 1 1 calc R . .
C12 C 0.5232(5) 1.0659(2) 0.3885(3) 0.0456(12) Uani 1 1 d . . .
H12A H 0.4472 1.0332 0.3571 0.068 Uiso 1 1 calc R . .
H12B H 0.4965 1.1058 0.3583 0.068 Uiso 1 1 calc R . .
H12C H 0.5189 1.0715 0.4413 0.068 Uiso 1 1 calc R . .
C13 C 0.7598(5) 0.80609(17) 0.4052(2) 0.0252(8) Uani 1 1 d . . .
H13 H 0.7262 0.8164 0.3463 0.030 Uiso 1 1 calc R . .
C14 C 0.6368(6) 0.7604(2) 0.4109(4) 0.0512(13) Uani 1 1 d . . .
H14A H 0.6728 0.7459 0.4674 0.077 Uiso 1 1 calc R . .
H14B H 0.6242 0.7240 0.3752 0.077 Uiso 1 1 calc R . .
H14C H 0.5350 0.7823 0.3939 0.077 Uiso 1 1 calc R . .
C15 C 0.9206(5) 0.7741(2) 0.4363(3) 0.0445(11) Uani 1 1 d . . .
H15A H 0.9970 0.8027 0.4297 0.067 Uiso 1 1 calc R . .
H15B H 0.9120 0.7353 0.4051 0.067 Uiso 1 1 calc R . .
H15C H 0.9566 0.7636 0.4942 0.067 Uiso 1 1 calc R . .
C16 C 0.4107(4) 0.92990(17) 0.1145(2) 0.0185(7) Uani 1 1 d . . .
C17 C 0.3503(4) 0.98920(17) 0.0825(2) 0.0206(7) Uani 1 1 d . . .
C18 C 0.2131(4) 0.99013(18) 0.0099(2) 0.0254(8) Uani 1 1 d . . .
H18 H 0.1677 1.0294 -0.0143 0.030 Uiso 1 1 calc R . .
C19 C 0.1428(4) 0.9343(2) -0.0271(2) 0.0291(8) Uani 1 1 d . . .
H19 H 0.0474 0.9356 -0.0758 0.035 Uiso 1 1 calc R . .
C20 C 0.2083(5) 0.87612(19) 0.0053(2) 0.0274(8) Uani 1 1 d . . .
H20 H 0.1584 0.8384 -0.0221 0.033 Uiso 1 1 calc R . .
C21 C 0.3464(4) 0.87245(17) 0.0774(2) 0.0210(7) Uani 1 1 d . . .
C22 C 0.4235(5) 0.80894(17) 0.1126(2) 0.0248(8) Uani 1 1 d . . .
H22 H 0.5351 0.8176 0.1526 0.030 Uiso 1 1 calc R . .
C23 C 0.3403(6) 0.7767(2) 0.1587(3) 0.0365(10) Uani 1 1 d . . .
H23A H 0.3421 0.8047 0.2023 0.055 Uiso 1 1 calc R . .
H23B H 0.3950 0.7371 0.1826 0.055 Uiso 1 1 calc R . .
H23C H 0.2302 0.7676 0.1210 0.055 Uiso 1 1 calc R . .
C24 C 0.4301(7) 0.7653(2) 0.0470(3) 0.0452(12) Uani 1 1 d . . .
H24A H 0.4920 0.7275 0.0728 0.068 Uiso 1 1 calc R . .
H24B H 0.4802 0.7875 0.0166 0.068 Uiso 1 1 calc R . .
H24C H 0.3223 0.7528 0.0095 0.068 Uiso 1 1 calc R . .
C25 C 0.4283(5) 1.05051(17) 0.1238(2) 0.0251(8) Uani 1 1 d . . .
H25 H 0.5245 1.0397 0.1745 0.030 Uiso 1 1 calc R . .
C26 C 0.3172(6) 1.0895(2) 0.1480(3) 0.0451(12) Uani 1 1 d . . .
H26A H 0.2283 1.1050 0.0988 0.068 Uiso 1 1 calc R . .
H26B H 0.3752 1.1256 0.1814 0.068 Uiso 1 1 calc R . .
H26C H 0.2768 1.0631 0.1794 0.068 Uiso 1 1 calc R . .
C27 C 0.4816(5) 1.0889(2) 0.0681(3) 0.0322(9) Uani 1 1 d . . .
H27A H 0.5552 1.0636 0.0545 0.048 Uiso 1 1 calc R . .
H27B H 0.5346 1.1276 0.0962 0.048 Uiso 1 1 calc R . .
H27C H 0.3889 1.1000 0.0178 0.048 Uiso 1 1 calc R . .
C28 C -0.1165(5) 0.7497(2) 0.2251(3) 0.0375(10) Uani 1 1 d . . .
H28 H -0.1982 0.7798 0.1992 0.045 Uiso 1 1 calc R . .
C29 C -0.1579(6) 0.6883(2) 0.2341(3) 0.0435(11) Uani 1 1 d . . .
H29 H -0.2661 0.6766 0.2152 0.052 Uiso 1 1 calc R . .
C30 C -0.0399(6) 0.6445(2) 0.2708(3) 0.0454(12) Uani 1 1 d . . .
H30 H -0.0650 0.6019 0.2774 0.055 Uiso 1 1 calc R . .
C31 C 0.1169(6) 0.6636(2) 0.2982(3) 0.0466(12) Uani 1 1 d . . .
H31 H 0.2009 0.6343 0.3241 0.056 Uiso 1 1 calc R . .
C32 C 0.1493(5) 0.7270(2) 0.2869(3) 0.0394(10) Uani 1 1 d . . .
H32 H 0.2564 0.7402 0.3053 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 2.008(3) . ?
Pt1 Cl2 2.2922(10) . ?
Pt1 Cl3 2.2992(10) . ?
Pt1 Cl1 2.3088(10) . ?
N1 C1 1.334(4) . ?
N1 C2 1.384(4) . ?
N1 C16 1.456(4) . ?
N2 C1 1.332(4) . ?
N2 C3 1.388(4) . ?
N2 C4 1.450(4) . ?
N3 C32 1.310(6) . ?
N3 C28 1.350(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.344(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C9 1.397(5) . ?
C5 C6 1.399(5) . ?
C5 C13 1.512(5) . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(5) . ?
C10 C11 1.519(5) . ?
C10 C12 1.531(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.518(6) . ?
C13 C14 1.535(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.394(5) . ?
C16 C17 1.395(5) . ?
C17 C18 1.392(5) . ?
C17 C25 1.518(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.529(5) . ?
C22 C23 1.521(5) . ?
C22 C24 1.526(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(6) . ?
C25 C27 1.532(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 Cl2 91.61(10) . . ?
N3 Pt1 Cl3 176.91(11) . . ?
Cl2 Pt1 Cl3 89.62(4) . . ?
N3 Pt1 Cl1 88.44(10) . . ?
Cl2 Pt1 Cl1 177.54(4) . . ?
Cl3 Pt1 Cl1 90.45(4) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C16 123.7(3) . . ?
C2 N1 C16 127.1(3) . . ?
C1 N2 C3 108.7(3) . . ?
C1 N2 C4 125.4(3) . . ?
C3 N2 C4 125.9(3) . . ?
C32 N3 C28 119.2(4) . . ?
C32 N3 Pt1 121.5(3) . . ?
C28 N3 Pt1 119.2(3) . . ?
N2 C1 N1 108.0(3) . . ?
N2 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 124.8(3) . . ?
C5 C4 N2 118.0(3) . . ?
C9 C4 N2 117.2(3) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 C13 122.7(3) . . ?
C6 C5 C13 120.9(3) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C10 120.8(3) . . ?
C4 C9 C10 122.5(3) . . ?
C9 C10 C11 112.2(3) . . ?
C9 C10 C12 109.9(3) . . ?
C11 C10 C12 110.4(3) . . ?
C9 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 112.8(3) . . ?
C5 C13 C14 110.5(3) . . ?
C15 C13 C14 110.0(4) . . ?
C5 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.6(3) . . ?
C21 C16 N1 118.1(3) . . ?
C17 C16 N1 117.3(3) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C25 120.6(3) . . ?
C16 C17 C25 122.6(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 116.1(3) . . ?
C20 C21 C22 121.6(3) . . ?
C16 C21 C22 122.3(3) . . ?
C23 C22 C24 110.8(3) . . ?
C23 C22 C21 111.3(3) . . ?
C24 C22 C21 112.0(3) . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C21 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 111.1(3) . . ?
C17 C25 C27 110.5(3) . . ?
C26 C25 C27 110.6(3) . . ?
C17 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.4(5) . . ?
N3 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 118.9(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 118.9(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N3 C32 C31 121.8(4) . . ?
N3 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag


Cl2 Pt1 N3 C32 -46.1(3) . . . . ?
Cl1 Pt1 N3 C32 131.5(3) . . . . ?
Cl2 Pt1 N3 C28 134.7(3) . . . . ?
Cl1 Pt1 N3 C28 -47.8(3) . . . . ?
C3 N2 C1 N1 -0.4(4) . . . . ?
C4 N2 C1 N1 179.6(3) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C16 N1 C1 N2 -177.5(3) . . . . ?
C1 N1 C2 C3 0.0(4) . . . . ?
C16 N1 C2 C3 177.7(3) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C4 N2 C3 C2 -179.6(3) . . . . ?
C1 N2 C4 C5 93.5(4) . . . . ?
C3 N2 C4 C5 -86.5(4) . . . . ?
C1 N2 C4 C9 -86.5(4) . . . . ?
C3 N2 C4 C9 93.5(4) . . . . ?
C9 C4 C5 C6 0.5(5) . . . . ?
N2 C4 C5 C6 -179.5(3) . . . . ?
C9 C4 C5 C13 -179.4(3) . . . . ?
N2 C4 C5 C13 0.6(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C13 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C4 0.1(6) . . . . ?
C7 C8 C9 C10 178.3(4) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
N2 C4 C9 C8 179.5(3) . . . . ?
C5 C4 C9 C10 -178.5(3) . . . . ?
N2 C4 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 47.9(5) . . . . ?
C4 C9 C10 C11 -134.1(4) . . . . ?
C8 C9 C10 C12 -75.4(5) . . . . ?
C4 C9 C10 C12 102.6(4) . . . . ?
C4 C5 C13 C15 116.9(4) . . . . ?
C6 C5 C13 C15 -63.0(5) . . . . ?
C4 C5 C13 C14 -119.4(4) . . . . ?
C6 C5 C13 C14 60.7(5) . . . . ?
C1 N1 C16 C21 -88.3(4) . . . . ?
C2 N1 C16 C21 94.4(4) . . . . ?
C1 N1 C16 C17 90.6(4) . . . . ?
C2 N1 C16 C17 -86.7(4) . . . . ?
C21 C16 C17 C18 2.4(5) . . . . ?
N1 C16 C17 C18 -176.5(3) . . . . ?
C21 C16 C17 C25 -177.6(3) . . . . ?
N1 C16 C17 C25 3.6(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C25 C17 C18 C19 -179.9(3) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C20 C21 C16 1.2(5) . . . . ?
C19 C20 C21 C22 -178.0(3) . . . . ?
C17 C16 C21 C20 -3.0(5) . . . . ?
N1 C16 C21 C20 175.8(3) . . . . ?
C17 C16 C21 C22 176.1(3) . . . . ?
N1 C16 C21 C22 -5.0(5) . . . . ?
C20 C21 C22 C23 -80.2(4) . . . . ?
C16 C21 C22 C23 100.6(4) . . . . ?
C20 C21 C22 C24 44.4(5) . . . . ?
C16 C21 C22 C24 -134.7(4) . . . . ?
C18 C17 C25 C26 61.6(5) . . . . ?
C16 C17 C25 C26 -118.5(4) . . . . ?
C18 C17 C25 C27 -61.6(4) . . . . ?
C16 C17 C25 C27 118.3(4) . . . . ?
C32 N3 C28 C29 0.7(7) . . . . ?
Pt1 N3 C28 C29 -180.0(3) . . . . ?
N3 C28 C29 C30 -0.7(7) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C28 N3 C32 C31 -0.6(7) . . . . ?
Pt1 N3 C32 C31 -179.9(4) . . . . ?
C30 C31 C32 N3 0.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1058577'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Cl2 N3 Pd'
_chemical_formula_sum            'C32 H41 Cl2 N3 Pd'
_chemical_formula_weight         644.98

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   9.7411(5)
_cell_length_b                   22.3057(10)
_cell_length_c                   14.8046(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.163(3)
_cell_angle_gamma                90.00
_cell_volume                     3184.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7778
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.73

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.13
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
; 
'Bruker-Nonius FR591 rotating anode' 
;
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
'Bruker-Nonius Roper CCD camera on κ-goniostat' 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50665
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         27.71
_reflns_number_total             7392
_reflns_number_gt                5409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0542P)²+1.3005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7392
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.49992(2) 0.613517(9) 0.314195(14) 0.02348(8) Uani 1 1 d . . .
Cl1 Cl 0.58266(9) 0.68257(3) 0.42432(5) 0.0380(2) Uani 1 1 d . . .
Cl2 Cl 0.42314(10) 0.54592(4) 0.20155(5) 0.0437(2) Uani 1 1 d . . .
N1 N 0.5574(3) 0.70211(10) 0.17364(16) 0.0259(5) Uani 1 1 d . . .
N2 N 0.7166(3) 0.63494(11) 0.19214(16) 0.0255(5) Uani 1 1 d . . .
N3 N 0.3908(3) 0.56877(10) 0.40862(17) 0.0258(5) Uani 1 1 d . . .
C1 C 0.6001(3) 0.65292(12) 0.22412(19) 0.0248(6) Uani 1 1 d . . .
C2 C 0.7440(3) 0.67178(14) 0.1217(2) 0.0315(7) Uani 1 1 d . . .
H2 H 0.8193 0.6680 0.0878 0.038 Uiso 1 1 calc R . .
C3 C 0.6447(4) 0.71390(14) 0.1101(2) 0.0325(7) Uani 1 1 d . . .
H3 H 0.6361 0.7456 0.0668 0.039 Uiso 1 1 calc R . .
C4 C 0.4454(4) 0.74234(13) 0.1894(2) 0.0327(7) Uani 1 1 d . . .
C5 C 0.4826(4) 0.79401(14) 0.2420(2) 0.0405(8) Uani 1 1 d . . .
C6 C 0.3727(5) 0.83181(15) 0.2563(2) 0.0507(11) Uani 1 1 d . . .
H6 H 0.3920 0.8667 0.2926 0.061 Uiso 1 1 calc R . .
C7 C 0.2384(5) 0.81988(17) 0.2194(3) 0.0543(11) Uani 1 1 d . . .
H7 H 0.1661 0.8462 0.2308 0.065 Uiso 1 1 calc R . .
C8 C 0.2083(4) 0.76998(15) 0.1661(3) 0.0450(9) Uani 1 1 d . . .
H8 H 0.1148 0.7625 0.1406 0.054 Uiso 1 1 calc R . .
C9 C 0.3113(4) 0.72984(14) 0.1484(2) 0.0347(7) Uani 1 1 d . . .
C10 C 0.2766(4) 0.67933(15) 0.0813(2) 0.0392(8) Uani 1 1 d . . .
H10 H 0.3560 0.6505 0.0901 0.047 Uiso 1 1 calc R . .
C11 C 0.2683(5) 0.7050(2) -0.0158(3) 0.0657(13) Uani 1 1 d . . .
H11A H 0.3542 0.7267 -0.0216 0.099 Uiso 0.50 1 calc PR . .
H11B H 0.1894 0.7326 -0.0275 0.099 Uiso 0.50 1 calc PR . .
H11C H 0.2562 0.6722 -0.0602 0.099 Uiso 0.50 1 calc PR . .
H11D H 0.1790 0.6943 -0.0513 0.099 Uiso 0.50 1 calc PR . .
H11E H 0.3438 0.6884 -0.0454 0.099 Uiso 0.50 1 calc PR . .
H11F H 0.2769 0.7488 -0.0126 0.099 Uiso 0.50 1 calc PR . .
C12 C 0.1475(5) 0.6450(2) 0.0956(4) 0.0825(18) Uani 1 1 d . . .
H12A H 0.1306 0.6130 0.0501 0.124 Uiso 0.50 1 calc PR . .
H12B H 0.0679 0.6723 0.0892 0.124 Uiso 0.50 1 calc PR . .
H12C H 0.1603 0.6274 0.1569 0.124 Uiso 0.50 1 calc PR . .
H12D H 0.1086 0.6622 0.1474 0.124 Uiso 0.50 1 calc PR . .
H12E H 0.1713 0.6028 0.1083 0.124 Uiso 0.50 1 calc PR . .
H12F H 0.0789 0.6477 0.0405 0.124 Uiso 0.50 1 calc PR . .
C13 C 0.6316(5) 0.80960(15) 0.2772(2) 0.0495(10) Uani 1 1 d . . .
H13 H 0.6879 0.7720 0.2782 0.059 Uiso 1 1 calc R . .
C14 C 0.6511(6) 0.83560(19) 0.3738(3) 0.0740(15) Uani 1 1 d . . .
H14A H 0.6075 0.8752 0.3729 0.111 Uiso 1 1 calc R . .
H14B H 0.7504 0.8393 0.3962 0.111 Uiso 1 1 calc R . .
H14C H 0.6080 0.8089 0.4142 0.111 Uiso 1 1 calc R . .
C15 C 0.6889(6) 0.85459(19) 0.2132(3) 0.0716(14) Uani 1 1 d . . .
H15A H 0.6773 0.8383 0.1511 0.107 Uiso 1 1 calc R . .
H15B H 0.7877 0.8615 0.2342 0.107 Uiso 1 1 calc R . .
H15C H 0.6384 0.8925 0.2136 0.107 Uiso 1 1 calc R . .
C16 C 0.8095(3) 0.58691(14) 0.2273(2) 0.0288(6) Uani 1 1 d . . .
C17 C 0.9031(3) 0.59785(15) 0.3071(2) 0.0346(7) Uani 1 1 d . . .
C18 C 0.9965(4) 0.55229(18) 0.3365(3) 0.0456(9) Uani 1 1 d . . .
H18 H 1.0600 0.5576 0.3908 0.055 Uiso 1 1 calc R . .
C19 C 0.9984(4) 0.49988(19) 0.2883(3) 0.0559(11) Uani 1 1 d . . .
H19 H 1.0632 0.4694 0.3097 0.067 Uiso 1 1 calc R . .
C20 C 0.9079(4) 0.49079(17) 0.2095(3) 0.0482(9) Uani 1 1 d . . .
H20 H 0.9112 0.4541 0.1773 0.058 Uiso 1 1 calc R . .
C21 C 0.8108(3) 0.53450(14) 0.1755(2) 0.0330(7) Uani 1 1 d . . .
C22 C 0.7206(3) 0.52498(14) 0.0847(2) 0.0333(7) Uani 1 1 d . . .
H22 H 0.6480 0.5570 0.0771 0.040 Uiso 1 1 calc R . .
C23 C 0.6476(4) 0.46397(14) 0.0785(3) 0.0448(9) Uani 1 1 d . . .
H23A H 0.7170 0.4320 0.0880 0.067 Uiso 1 1 calc R . .
H23B H 0.5927 0.4595 0.0180 0.067 Uiso 1 1 calc R . .
H23C H 0.5863 0.4614 0.1254 0.067 Uiso 1 1 calc R . .
C24 C 0.8076(4) 0.53070(16) 0.0064(3) 0.0451(9) Uani 1 1 d . . .
H24A H 0.8529 0.5700 0.0094 0.068 Uiso 1 1 calc R . .
H24B H 0.7472 0.5266 -0.0521 0.068 Uiso 1 1 calc R . .
H24C H 0.8782 0.4991 0.0120 0.068 Uiso 1 1 calc R . .
C25 C 0.9071(4) 0.65779(16) 0.3565(2) 0.0380(8) Uani 1 1 d . . .
H25 H 0.8116 0.6752 0.3456 0.046 Uiso 1 1 calc R . .
C26 C 0.9498(4) 0.65261(19) 0.4599(2) 0.0510(10) Uani 1 1 d . . .
H26A H 0.8943 0.6214 0.4842 0.077 Uiso 1 1 calc R . .
H26B H 0.9342 0.6911 0.4888 0.077 Uiso 1 1 calc R . .
H26C H 1.0483 0.6420 0.4729 0.077 Uiso 1 1 calc R . .
C27 C 1.0041(5) 0.7012(2) 0.3164(3) 0.0625(12) Uani 1 1 d . . .
H27A H 1.0058 0.7396 0.3487 0.094 Uiso 0.50 1 calc PR . .
H27B H 0.9707 0.7075 0.2515 0.094 Uiso 0.50 1 calc PR . .
H27C H 1.0979 0.6843 0.3234 0.094 Uiso 0.50 1 calc PR . .
H27D H 1.0437 0.6813 0.2670 0.094 Uiso 0.50 1 calc PR . .
H27E H 1.0789 0.7134 0.3642 0.094 Uiso 0.50 1 calc PR . .
H27F H 0.9517 0.7366 0.2924 0.094 Uiso 0.50 1 calc PR . .
C28 C 0.3736(3) 0.50880(13) 0.4031(2) 0.0289(6) Uani 1 1 d . . .
H28 H 0.4006 0.4882 0.3523 0.035 Uiso 1 1 calc R . .
C29 C 0.3183(3) 0.47635(14) 0.4684(2) 0.0352(7) Uani 1 1 d . . .
H29 H 0.3078 0.4341 0.4623 0.042 Uiso 1 1 calc R . .
C30 C 0.2784(4) 0.50508(16) 0.5420(2) 0.0381(8) Uani 1 1 d . . .
H30 H 0.2423 0.4832 0.5884 0.046 Uiso 1 1 calc R . .
C31 C 0.2921(4) 0.56687(16) 0.5473(2) 0.0386(8) Uani 1 1 d . . .
H31 H 0.2627 0.5883 0.5966 0.046 Uiso 1 1 calc R . .
C32 C 0.3490(3) 0.59702(14) 0.4800(2) 0.0305(7) Uani 1 1 d . . .
H32 H 0.3590 0.6393 0.4845 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.968(3) . ?
Pd1 N3 2.122(2) . ?
Pd1 Cl2 2.2935(8) . ?
Pd1 Cl1 2.3037(8) . ?
N1 C1 1.359(4) . ?
N1 C3 1.379(4) . ?
N1 C4 1.456(4) . ?
N2 C1 1.351(4) . ?
N2 C2 1.384(4) . ?
N2 C16 1.450(4) . ?
N3 C32 1.342(4) . ?
N3 C28 1.349(4) . ?
C2 C3 1.342(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.388(5) . ?
C4 C5 1.409(4) . ?
C5 C6 1.402(5) . ?
C5 C13 1.512(6) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.508(5) . ?
C10 C12 1.513(5) . ?
C10 C11 1.539(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C14 1.530(5) . ?
C13 C15 1.539(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(4) . ?
C16 C17 1.408(4) . ?
C17 C18 1.392(5) . ?
C17 C25 1.521(5) . ?
C18 C19 1.371(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.512(4) . ?
C22 C23 1.532(4) . ?
C22 C24 1.535(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.529(5) . ?
C25 C26 1.534(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 178.26(10) . . ?
C1 Pd1 Cl2 86.72(8) . . ?
N3 Pd1 Cl2 91.58(7) . . ?
C1 Pd1 Cl1 91.36(8) . . ?
N3 Pd1 Cl1 90.34(7) . . ?
Cl2 Pd1 Cl1 178.02(3) . . ?
C1 N1 C3 111.0(3) . . ?
C1 N1 C4 126.0(2) . . ?
C3 N1 C4 122.6(2) . . ?
C1 N2 C2 110.5(3) . . ?
C1 N2 C16 127.3(2) . . ?
C2 N2 C16 122.1(3) . . ?
C32 N3 C28 117.6(3) . . ?
C32 N3 Pd1 122.3(2) . . ?
C28 N3 Pd1 119.7(2) . . ?
N2 C1 N1 104.7(2) . . ?
N2 C1 Pd1 128.8(2) . . ?
N1 C1 Pd1 126.2(2) . . ?
C3 C2 N2 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C9 C4 C5 123.9(3) . . ?
C9 C4 N1 119.1(3) . . ?
C5 C4 N1 116.9(3) . . ?
C6 C5 C4 115.7(4) . . ?
C6 C5 C13 121.7(3) . . ?
C4 C5 C13 122.5(3) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 116.5(3) . . ?
C4 C9 C10 123.2(3) . . ?
C8 C9 C10 120.2(3) . . ?
C12 C10 C9 113.5(3) . . ?
C12 C10 C11 112.7(4) . . ?
C9 C10 C11 108.3(3) . . ?
C12 C10 H10 107.4 . . ?
C9 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C10 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12D 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12B C12 H12D 56.3 . . ?
H12C C12 H12D 56.3 . . ?
C10 C12 H12E 109.5 . . ?
H12A C12 H12E 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12C C12 H12E 56.3 . . ?
H12D C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C5 C13 C14 113.3(4) . . ?
C5 C13 C15 110.6(3) . . ?
C14 C13 C15 108.7(3) . . ?
C5 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.4(3) . . ?
C21 C16 N2 118.3(3) . . ?
C17 C16 N2 118.0(3) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C25 121.4(3) . . ?
C16 C17 C25 121.7(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 116.3(3) . . ?
C16 C21 C22 123.7(3) . . ?
C20 C21 C22 119.9(3) . . ?
C21 C22 C23 112.6(3) . . ?
C21 C22 C24 110.2(3) . . ?
C23 C22 C24 109.3(3) . . ?
C21 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C27 110.2(3) . . ?
C17 C25 C26 113.5(3) . . ?
C27 C25 C26 109.9(3) . . ?
C17 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C25 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N3 C28 C29 122.4(3) . . ?
N3 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 118.4(3) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N3 C32 C31 122.4(3) . . ?
N3 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl2 Pd1 N3 C32 -154.5(2) . . . . ?
Cl1 Pd1 N3 C32 26.0(2) . . . . ?
Cl2 Pd1 N3 C28 32.2(2) . . . . ?
Cl1 Pd1 N3 C28 -147.3(2) . . . . ?
C2 N2 C1 N1 -1.2(3) . . . . ?
C16 N2 C1 N1 174.9(3) . . . . ?
C2 N2 C1 Pd1 173.0(2) . . . . ?
C16 N2 C1 Pd1 -10.9(4) . . . . ?
C3 N1 C1 N2 1.1(3) . . . . ?
C4 N1 C1 N2 -172.0(3) . . . . ?
C3 N1 C1 Pd1 -173.3(2) . . . . ?
C4 N1 C1 Pd1 13.6(4) . . . . ?
Cl2 Pd1 C1 N2 -74.3(3) . . . . ?
Cl1 Pd1 C1 N2 105.2(3) . . . . ?
Cl2 Pd1 C1 N1 98.7(2) . . . . ?
Cl1 Pd1 C1 N1 -81.8(2) . . . . ?
C1 N2 C2 C3 0.8(3) . . . . ?
C16 N2 C2 C3 -175.5(3) . . . . ?
N2 C2 C3 N1 -0.2(3) . . . . ?
C1 N1 C3 C2 -0.6(3) . . . . ?
C4 N1 C3 C2 172.7(3) . . . . ?
C1 N1 C4 C9 -89.0(4) . . . . ?
C3 N1 C4 C9 98.7(4) . . . . ?
C1 N1 C4 C5 94.5(4) . . . . ?
C3 N1 C4 C5 -77.8(4) . . . . ?
C9 C4 C5 C6 3.9(5) . . . . ?
N1 C4 C5 C6 -179.8(3) . . . . ?
C9 C4 C5 C13 -173.3(3) . . . . ?
N1 C4 C5 C13 3.0(4) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C13 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C5 C4 C9 C8 -3.9(5) . . . . ?
N1 C4 C9 C8 179.9(3) . . . . ?
C5 C4 C9 C10 170.7(3) . . . . ?
N1 C4 C9 C10 -5.5(5) . . . . ?
C7 C8 C9 C4 1.5(5) . . . . ?
C7 C8 C9 C10 -173.3(3) . . . . ?
C4 C9 C10 C12 138.1(4) . . . . ?
C8 C9 C10 C12 -47.5(5) . . . . ?
C4 C9 C10 C11 -96.0(4) . . . . ?
C8 C9 C10 C11 78.4(4) . . . . ?
C6 C5 C13 C14 42.0(4) . . . . ?
C4 C5 C13 C14 -141.0(3) . . . . ?
C6 C5 C13 C15 -80.4(4) . . . . ?
C4 C5 C13 C15 96.6(4) . . . . ?
C1 N2 C16 C21 108.8(3) . . . . ?
C2 N2 C16 C21 -75.5(4) . . . . ?
C1 N2 C16 C17 -77.3(4) . . . . ?
C2 N2 C16 C17 98.4(4) . . . . ?
C21 C16 C17 C18 -2.8(5) . . . . ?
N2 C16 C17 C18 -176.4(3) . . . . ?
C21 C16 C17 C25 174.1(3) . . . . ?
N2 C16 C17 C25 0.5(4) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C25 C17 C18 C19 -175.6(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C17 C16 C21 C20 2.8(5) . . . . ?
N2 C16 C21 C20 176.4(3) . . . . ?
C17 C16 C21 C22 -173.5(3) . . . . ?
N2 C16 C21 C22 0.0(5) . . . . ?
C19 C20 C21 C16 -1.4(6) . . . . ?
C19 C20 C21 C22 175.1(4) . . . . ?
C16 C21 C22 C23 -132.8(3) . . . . ?
C20 C21 C22 C23 51.0(4) . . . . ?
C16 C21 C22 C24 104.9(4) . . . . ?
C20 C21 C22 C24 -71.3(4) . . . . ?
C18 C17 C25 C27 89.3(4) . . . . ?
C16 C17 C25 C27 -87.5(4) . . . . ?
C18 C17 C25 C26 -34.4(5) . . . . ?
C16 C17 C25 C26 148.9(3) . . . . ?
C32 N3 C28 C29 -1.4(5) . . . . ?
Pd1 N3 C28 C29 172.2(2) . . . . ?
N3 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C29 C30 C31 C32 -2.0(5) . . . . ?
C28 N3 C32 C31 1.0(5) . . . . ?
Pd1 N3 C32 C31 -172.5(2) . . . . ?
C30 C31 C32 N3 0.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.71
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_5c.DCM
_database_code_depnum_ccdc_archive 'CCDC 1058578'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Cl2 N3 Pd, C H2 Cl2'
_chemical_formula_sum            'C33 H43 Cl4 N3 Pd'
_chemical_formula_weight         729.90

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   33.4882(19)
_cell_length_b                   33.4882(19)
_cell_length_c                   12.9635(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14538(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6977
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.19
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_max          0.39
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6016
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59560
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8346
_reflns_number_gt                6946
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+392.9329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8346
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.243
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.070572(15) 0.927604(15) 0.62755(4) 0.01729(13) Uani 1 1 d . . .
Cl1 Cl 0.03569(5) 0.88472(5) 0.52408(14) 0.0277(4) Uani 1 1 d . . .
Cl2 Cl 0.10536(5) 0.97019(5) 0.73493(13) 0.0237(3) Uani 1 1 d . . .
N1 N 0.13434(18) 0.86727(19) 0.6781(4) 0.0256(13) Uani 1 1 d . . .
N2 N 0.14193(17) 0.89100(19) 0.5260(4) 0.0236(13) Uani 1 1 d . . .
N3 N 0.02062(16) 0.96490(17) 0.6384(4) 0.0196(11) Uani 1 1 d . . .
C1 C 0.1179(2) 0.8937(2) 0.6100(5) 0.0210(14) Uani 1 1 d . . .
C2 C 0.1675(2) 0.8488(3) 0.6374(6) 0.038(2) Uani 1 1 d . . .
H2 H 0.1836 0.8290 0.6699 0.046 Uiso 1 1 calc R . .
C3 C 0.1727(2) 0.8641(3) 0.5433(6) 0.038(2) Uani 1 1 d . . .
H3 H 0.1936 0.8577 0.4966 0.045 Uiso 1 1 calc R . .
C4 C 0.13608(19) 0.9108(2) 0.4276(5) 0.0197(13) Uani 1 1 d . . .
C5 C 0.15041(18) 0.9497(2) 0.4161(5) 0.0208(14) Uani 1 1 d . . .
C6 C 0.1478(2) 0.9669(2) 0.3178(5) 0.0238(14) Uani 1 1 d . . .
H6 H 0.1572 0.9933 0.3069 0.029 Uiso 1 1 calc R . .
C7 C 0.1313(2) 0.9455(2) 0.2360(5) 0.0253(15) Uani 1 1 d . . .
H7 H 0.1301 0.9574 0.1694 0.030 Uiso 1 1 calc R . .
C8 C 0.1169(2) 0.9076(2) 0.2506(5) 0.0233(14) Uani 1 1 d . . .
H8 H 0.1050 0.8938 0.1943 0.028 Uiso 1 1 calc R . .
C9 C 0.1193(2) 0.8888(2) 0.3465(5) 0.0194(13) Uani 1 1 d . . .
C10 C 0.1066(2) 0.8452(2) 0.3569(6) 0.0310(17) Uani 1 1 d . . .
H10 H 0.1036 0.8390 0.4319 0.037 Uiso 1 1 calc R . .
C11 C 0.0668(3) 0.8364(3) 0.3027(7) 0.0506(8) Uani 1 1 d . . .
H11A H 0.0468 0.8562 0.3239 0.076 Uiso 1 1 calc R . .
H11B H 0.0576 0.8096 0.3218 0.076 Uiso 1 1 calc R . .
H11C H 0.0705 0.8378 0.2278 0.076 Uiso 1 1 calc R . .
C12 C 0.1387(3) 0.8184(3) 0.3126(7) 0.0506(8) Uani 1 1 d . . .
H12A H 0.1433 0.8254 0.2402 0.076 Uiso 1 1 calc R . .
H12B H 0.1301 0.7905 0.3171 0.076 Uiso 1 1 calc R . .
H12C H 0.1635 0.8219 0.3517 0.076 Uiso 1 1 calc R . .
C13 C 0.1677(3) 0.9740(3) 0.5055(8) 0.0506(8) Uani 1 1 d . . .
H13 H 0.1614 0.9597 0.5714 0.061 Uiso 1 1 calc R . .
C14 C 0.1501(3) 1.0158(3) 0.5117(8) 0.0506(8) Uani 1 1 d . . .
H14A H 0.1621 1.0303 0.5697 0.061 Uiso 0.50 1 d PR . .
H14B H 0.1212 1.0139 0.5219 0.061 Uiso 0.50 1 d PR . .
H14C H 0.1556 1.0302 0.4474 0.061 Uiso 0.50 1 d PR . .
H14D H 0.1305 1.0193 0.4563 0.061 Uiso 0.50 1 d PR . .
H14E H 0.1714 1.0357 0.5041 0.061 Uiso 0.50 1 d PR . .
H14F H 0.1370 1.0194 0.5786 0.061 Uiso 0.50 1 d PR . .
C15 C 0.2134(3) 0.9766(3) 0.4942(8) 0.0506(8) Uani 1 1 d . . .
H15A H 0.2246 0.9496 0.4902 0.076 Uiso 0.50 1 calc PR . .
H15B H 0.2247 0.9905 0.5541 0.076 Uiso 0.50 1 calc PR . .
H15C H 0.2201 0.9914 0.4312 0.076 Uiso 0.50 1 calc PR . .
H15D H 0.2216 1.0047 0.4935 0.076 Uiso 0.50 1 calc PR . .
H15E H 0.2216 0.9638 0.4296 0.076 Uiso 0.50 1 calc PR . .
H15F H 0.2262 0.9630 0.5524 0.076 Uiso 0.50 1 calc PR . .
C16 C 0.1191(2) 0.8577(2) 0.7807(5) 0.0253(15) Uani 1 1 d . . .
C17 C 0.1383(2) 0.8755(3) 0.8654(6) 0.0316(17) Uani 1 1 d . . .
C18 C 0.1256(3) 0.8629(3) 0.9635(6) 0.038(2) Uani 1 1 d . . .
H18 H 0.1377 0.8739 1.0233 0.046 Uiso 1 1 calc R . .
C19 C 0.0958(3) 0.8347(3) 0.9740(6) 0.048(2) Uani 1 1 d . . .
H19 H 0.0876 0.8267 1.0410 0.057 Uiso 1 1 calc R . .
C20 C 0.0777(3) 0.8181(3) 0.8889(7) 0.040(2) Uani 1 1 d . . .
H20 H 0.0573 0.7987 0.8979 0.048 Uiso 1 1 calc R . .
C21 C 0.0891(3) 0.8294(2) 0.7888(6) 0.0333(18) Uani 1 1 d . . .
C22 C 0.0699(3) 0.8100(3) 0.6951(7) 0.0362(19) Uani 1 1 d . . .
H22 H 0.0753 0.8273 0.6338 0.043 Uiso 1 1 calc R . .
C23 C 0.0884(3) 0.7685(3) 0.6740(8) 0.0506(8) Uani 1 1 d . . .
H23A H 0.1173 0.7713 0.6635 0.076 Uiso 1 1 calc R . .
H23B H 0.0763 0.7570 0.6120 0.076 Uiso 1 1 calc R . .
H23C H 0.0835 0.7509 0.7330 0.076 Uiso 1 1 calc R . .
C24 C 0.0251(3) 0.8056(3) 0.7059(8) 0.0506(8) Uani 1 1 d . . .
H24A H 0.0192 0.7859 0.7598 0.076 Uiso 1 1 calc R . .
H24B H 0.0138 0.7966 0.6402 0.076 Uiso 1 1 calc R . .
H24C H 0.0134 0.8314 0.7247 0.076 Uiso 1 1 calc R . .
C25 C 0.1709(3) 0.9056(3) 0.8547(8) 0.0506(8) Uani 1 1 d . . .
H25 H 0.1681 0.9183 0.7853 0.061 Uiso 1 1 calc R . .
C26 C 0.2126(3) 0.8853(3) 0.8587(8) 0.0506(8) Uani 1 1 d . . .
H26A H 0.2334 0.9056 0.8516 0.061 Uiso 0.50 1 d PR . .
H26B H 0.2148 0.8660 0.8021 0.061 Uiso 0.50 1 d PR . .
H26C H 0.2157 0.8714 0.9248 0.061 Uiso 0.50 1 d PR . .
H26D H 0.2092 0.8564 0.8674 0.061 Uiso 0.50 1 d PR . .
H26E H 0.2279 0.8960 0.9169 0.061 Uiso 0.50 1 d PR . .
H26F H 0.2269 0.8906 0.7942 0.061 Uiso 0.50 1 d PR . .
C27 C 0.1690(3) 0.9387(3) 0.9348(7) 0.0506(8) Uani 1 1 d . . .
H27A H 0.1432 0.9524 0.9298 0.076 Uiso 1 1 calc R . .
H27B H 0.1906 0.9578 0.9223 0.076 Uiso 1 1 calc R . .
H27C H 0.1720 0.9272 1.0038 0.076 Uiso 1 1 calc R . .
C28 C 0.0251(2) 1.0043(2) 0.6294(5) 0.0228(14) Uani 1 1 d . . .
H28 H 0.0514 1.0148 0.6244 0.027 Uiso 1 1 calc R . .
C29 C -0.0070(2) 1.0307(2) 0.6269(6) 0.0289(16) Uani 1 1 d . . .
H29 H -0.0026 1.0586 0.6201 0.035 Uiso 1 1 calc R . .
C30 C -0.0453(2) 1.0156(2) 0.6344(6) 0.0300(16) Uani 1 1 d . . .
H30 H -0.0678 1.0329 0.6320 0.036 Uiso 1 1 calc R . .
C31 C -0.0501(2) 0.9752(3) 0.6454(6) 0.0309(17) Uani 1 1 d . . .
H31 H -0.0761 0.9642 0.6520 0.037 Uiso 1 1 calc R . .
C32 C -0.0167(2) 0.9503(2) 0.6467(5) 0.0246(15) Uani 1 1 d . . .
H32 H -0.0205 0.9223 0.6536 0.030 Uiso 1 1 calc R . .
Cl3 Cl 0.04589(11) 0.94831(14) 1.0522(3) 0.0956(13) Uani 1 1 d . . .
Cl4 Cl -0.01515(9) 0.92905(13) 0.9036(2) 0.0877(13) Uani 1 1 d . . .
C33 C 0.0347(4) 0.9335(5) 0.9267(9) 0.077(4) Uani 1 1 d . . .
H33A H 0.0460 0.9532 0.8780 0.093 Uiso 1 1 d R . .
H33B H 0.0477 0.9075 0.9130 0.093 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.965(7) . ?
Pd1 N3 2.092(5) . ?
Pd1 Cl1 2.2860(18) . ?
Pd1 Cl2 2.3083(17) . ?
N1 C1 1.365(9) . ?
N1 C2 1.378(9) . ?
N1 C16 1.460(9) . ?
N2 C1 1.356(9) . ?
N2 C3 1.386(9) . ?
N2 C4 1.450(8) . ?
N3 C28 1.333(9) . ?
N3 C32 1.348(9) . ?
C2 C3 1.335(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.398(10) . ?
C4 C9 1.402(9) . ?
C5 C6 1.401(10) . ?
C5 C13 1.529(11) . ?
C6 C7 1.392(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.525(10) . ?
C10 C12 1.514(12) . ?
C10 C11 1.537(12) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.521(14) . ?
C13 C15 1.542(13) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9799 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9799 . ?
C14 H14F 0.9799 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 C21 1.383(12) . ?
C16 C17 1.405(11) . ?
C17 C18 1.405(11) . ?
C17 C25 1.495(13) . ?
C18 C19 1.381(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.521(12) . ?
C22 C24 1.514(13) . ?
C22 C23 1.545(13) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.518(13) . ?
C25 C26 1.552(14) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9801 . ?
C26 H26D 0.9801 . ?
C26 H26E 0.9799 . ?
C26 H26F 0.9801 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.391(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Cl3 C33 1.741(12) . ?
Cl4 C33 1.702(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9899 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 177.0(3) . . ?
C1 Pd1 Cl1 88.9(2) . . ?
N3 Pd1 Cl1 90.35(16) . . ?
C1 Pd1 Cl2 91.1(2) . . ?
N3 Pd1 Cl2 89.66(16) . . ?
Cl1 Pd1 Cl2 178.84(7) . . ?
C1 N1 C2 111.6(6) . . ?
C1 N1 C16 126.2(6) . . ?
C2 N1 C16 122.1(6) . . ?
C1 N2 C3 110.7(6) . . ?
C1 N2 C4 126.6(6) . . ?
C3 N2 C4 122.6(6) . . ?
C28 N3 C32 118.1(6) . . ?
C28 N3 Pd1 119.6(5) . . ?
C32 N3 Pd1 122.1(5) . . ?
N2 C1 N1 103.8(6) . . ?
N2 C1 Pd1 127.5(5) . . ?
N1 C1 Pd1 128.7(5) . . ?
C3 C2 N1 106.3(6) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.6(6) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C5 C4 C9 123.2(6) . . ?
C5 C4 N2 118.3(6) . . ?
C9 C4 N2 118.3(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C13 123.0(7) . . ?
C6 C5 C13 119.7(7) . . ?
C7 C6 C5 120.5(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.1(6) . . ?
C8 C9 C10 119.6(6) . . ?
C4 C9 C10 123.2(6) . . ?
C12 C10 C9 109.6(7) . . ?
C12 C10 C11 109.2(7) . . ?
C9 C10 C11 112.7(7) . . ?
C12 C10 H10 108.4 . . ?
C9 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C5 112.6(8) . . ?
C14 C13 C15 109.6(9) . . ?
C5 C13 C15 109.5(7) . . ?
C14 C13 H13 108.3 . . ?
C5 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.2 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C13 C14 H14E 109.9 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.3 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15D 109.5 . . ?
H15A C15 H15D 141.1 . . ?
H15B C15 H15D 56.3 . . ?
H15C C15 H15D 56.3 . . ?
C13 C15 H15E 109.5 . . ?
H15A C15 H15E 56.3 . . ?
H15B C15 H15E 141.1 . . ?
H15C C15 H15E 56.3 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15A C15 H15F 56.3 . . ?
H15B C15 H15F 56.3 . . ?
H15C C15 H15F 141.1 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C21 C16 C17 124.2(7) . . ?
C21 C16 N1 118.3(7) . . ?
C17 C16 N1 117.3(7) . . ?
C16 C17 C18 116.2(8) . . ?
C16 C17 C25 123.3(7) . . ?
C18 C17 C25 120.5(8) . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 121.0(8) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.9(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.9(8) . . ?
C16 C21 C22 122.6(7) . . ?
C20 C21 C22 120.5(8) . . ?
C24 C22 C21 112.7(7) . . ?
C24 C22 C23 109.1(8) . . ?
C21 C22 C23 110.9(7) . . ?
C24 C22 H22 108.0 . . ?
C21 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C27 113.5(8) . . ?
C17 C25 C26 111.0(8) . . ?
C27 C25 C26 109.6(8) . . ?
C17 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.6 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26B C26 H26D 56.2 . . ?
H26C C26 H26D 56.2 . . ?
C25 C26 H26E 109.5 . . ?
H26A C26 H26E 56.3 . . ?
H26B C26 H26E 141.0 . . ?
H26C C26 H26E 56.2 . . ?
H26D C26 H26E 109.5 . . ?
C25 C26 H26F 109.4 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26F 56.2 . . ?
H26C C26 H26F 141.0 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.8(7) . . ?
N3 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C29 C28 119.0(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 118.4(7) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 119.9(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N3 C32 C31 121.7(7) . . ?
N3 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
Cl4 C33 Cl3 113.7(7) . . ?
Cl4 C33 H33A 108.8 . . ?
Cl3 C33 H33A 108.8 . . ?
Cl4 C33 H33B 108.8 . . ?
Cl3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl1 Pd1 N3 C28 -136.0(5) . . . . ?
Cl2 Pd1 N3 C28 45.2(5) . . . . ?
Cl1 Pd1 N3 C32 39.0(5) . . . . ?
Cl2 Pd1 N3 C32 -139.9(5) . . . . ?
C3 N2 C1 N1 -1.0(9) . . . . ?
C4 N2 C1 N1 175.0(7) . . . . ?
C3 N2 C1 Pd1 179.3(6) . . . . ?
C4 N2 C1 Pd1 -4.7(11) . . . . ?
C2 N1 C1 N2 0.0(9) . . . . ?
C16 N1 C1 N2 -178.0(7) . . . . ?
C2 N1 C1 Pd1 179.6(6) . . . . ?
C16 N1 C1 Pd1 1.7(11) . . . . ?
Cl1 Pd1 C1 N2 75.5(6) . . . . ?
Cl2 Pd1 C1 N2 -105.6(6) . . . . ?
Cl1 Pd1 C1 N1 -104.1(6) . . . . ?
Cl2 Pd1 C1 N1 74.7(6) . . . . ?
C1 N1 C2 C3 1.1(10) . . . . ?
C16 N1 C2 C3 179.2(8) . . . . ?
N1 C2 C3 N2 -1.7(11) . . . . ?
C1 N2 C3 C2 1.7(10) . . . . ?
C4 N2 C3 C2 -174.5(7) . . . . ?
C1 N2 C4 C5 85.6(9) . . . . ?
C3 N2 C4 C5 -98.8(9) . . . . ?
C1 N2 C4 C9 -99.5(8) . . . . ?
C3 N2 C4 C9 76.1(9) . . . . ?
C9 C4 C5 C6 -0.5(10) . . . . ?
N2 C4 C5 C6 174.2(6) . . . . ?
C9 C4 C5 C13 178.3(7) . . . . ?
N2 C4 C5 C13 -7.0(10) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C13 C5 C6 C7 -178.6(7) . . . . ?
C5 C6 C7 C8 1.1(11) . . . . ?
C6 C7 C8 C9 -2.0(11) . . . . ?
C7 C8 C9 C4 1.7(10) . . . . ?
C7 C8 C9 C10 -174.1(7) . . . . ?
C5 C4 C9 C8 -0.4(10) . . . . ?
N2 C4 C9 C8 -175.1(6) . . . . ?
C5 C4 C9 C10 175.1(6) . . . . ?
N2 C4 C9 C10 0.4(10) . . . . ?
C8 C9 C10 C12 76.2(9) . . . . ?
C4 C9 C10 C12 -99.3(8) . . . . ?
C8 C9 C10 C11 -45.6(9) . . . . ?
C4 C9 C10 C11 138.9(7) . . . . ?
C4 C5 C13 C14 -131.5(8) . . . . ?
C6 C5 C13 C14 47.2(11) . . . . ?
C4 C5 C13 C15 106.3(9) . . . . ?
C6 C5 C13 C15 -75.0(10) . . . . ?
C1 N1 C16 C21 83.5(10) . . . . ?
C2 N1 C16 C21 -94.2(9) . . . . ?
C1 N1 C16 C17 -101.5(9) . . . . ?
C2 N1 C16 C17 80.7(10) . . . . ?
C21 C16 C17 C18 0.5(11) . . . . ?
N1 C16 C17 C18 -174.1(7) . . . . ?
C21 C16 C17 C25 179.2(8) . . . . ?
N1 C16 C17 C25 4.7(11) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C25 C17 C18 C19 -179.2(9) . . . . ?
C17 C18 C19 C20 0.2(14) . . . . ?
C18 C19 C20 C21 -0.1(14) . . . . ?
C17 C16 C21 C20 -0.4(11) . . . . ?
N1 C16 C21 C20 174.2(7) . . . . ?
C17 C16 C21 C22 -178.3(7) . . . . ?
N1 C16 C21 C22 -3.7(11) . . . . ?
C19 C20 C21 C16 0.2(12) . . . . ?
C19 C20 C21 C22 178.1(8) . . . . ?
C16 C21 C22 C24 -138.8(8) . . . . ?
C20 C21 C22 C24 43.4(11) . . . . ?
C16 C21 C22 C23 98.6(9) . . . . ?
C20 C21 C22 C23 -79.2(10) . . . . ?
C16 C17 C25 C27 142.2(8) . . . . ?
C18 C17 C25 C27 -39.1(12) . . . . ?
C16 C17 C25 C26 -93.9(10) . . . . ?
C18 C17 C25 C26 84.9(10) . . . . ?
C32 N3 C28 C29 -0.8(10) . . . . ?
Pd1 N3 C28 C29 174.3(6) . . . . ?
N3 C28 C29 C30 0.2(12) . . . . ?
C28 C29 C30 C31 0.8(12) . . . . ?
C29 C30 C31 C32 -1.2(11) . . . . ?
C28 N3 C32 C31 0.4(10) . . . . ?
Pd1 N3 C32 C31 -174.6(5) . . . . ?
C30 C31 C32 N3 0.7(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.756
_refine_diff_density_min         -2.008
_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_5c.toluene
_database_code_depnum_ccdc_archive 'CCDC 1058579'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Cl2 N3 Pd, C7 H8'
_chemical_formula_sum            'C39 H49 Cl2 N3 Pd'
_chemical_formula_weight         737.11

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   14.8545(5)
_cell_length_b                   17.1043(5)
_cell_length_c                   14.8749(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2431(9)
_cell_angle_gamma                90.00
_cell_volume                     3693.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.57

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
; 
'Bruker-Nonius FR591 rotating anode' 
;
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
'Bruker-Nonius Roper CCD camera on κ-goniostat' 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39077
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.68
_reflns_number_total             8596
_reflns_number_gt                7344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.3058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8596
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.206922(10) 0.439826(10) 0.885022(11) 0.01824(7) Uani 1 1 d . . .
Cl1 Cl 0.20681(4) 0.34312(4) 0.99293(4) 0.03173(14) Uani 1 1 d . . .
Cl2 Cl 0.20821(5) 0.53519(4) 0.77640(5) 0.03324(15) Uani 1 1 d . . .
N1 N 0.34777(12) 0.37231(11) 0.78767(13) 0.0203(4) Uani 1 1 d . . .
N2 N 0.21609(12) 0.31583(11) 0.74668(13) 0.0198(4) Uani 1 1 d . . .
N3 N 0.14104(12) 0.51838(12) 0.96083(14) 0.0238(4) Uani 1 1 d . . .
C1 C 0.26239(14) 0.37013(13) 0.80610(14) 0.0179(4) Uani 1 1 d . . .
C2 C 0.35375(15) 0.32159(15) 0.71641(16) 0.0256(5) Uani 1 1 d . . .
H2 H 0.4064 0.3132 0.6909 0.031 Uiso 1 1 calc R . .
C3 C 0.27155(16) 0.28649(14) 0.69015(16) 0.0249(5) Uani 1 1 d . . .
H3 H 0.2546 0.2490 0.6424 0.030 Uiso 1 1 calc R . .
C4 C 0.12843(14) 0.28118(13) 0.75207(15) 0.0214(5) Uani 1 1 d . . .
C5 C 0.13018(16) 0.21033(14) 0.79914(16) 0.0252(5) Uani 1 1 d . . .
C6 C 0.04548(18) 0.17763(16) 0.80466(18) 0.0326(6) Uani 1 1 d . . .
H6 H 0.0441 0.1296 0.8364 0.039 Uiso 1 1 calc R . .
C7 C -0.03647(17) 0.21398(16) 0.76475(18) 0.0342(6) Uani 1 1 d . . .
H7 H -0.0934 0.1914 0.7706 0.041 Uiso 1 1 calc R . .
C8 C -0.03605(16) 0.28310(16) 0.71643(18) 0.0302(5) Uani 1 1 d . . .
H8 H -0.0928 0.3070 0.6884 0.036 Uiso 1 1 calc R . .
C9 C 0.04695(15) 0.31811(14) 0.70836(16) 0.0233(5) Uani 1 1 d . . .
C10 C 0.04613(16) 0.38915(15) 0.64769(18) 0.0294(5) Uani 1 1 d . . .
H10 H 0.1098 0.4115 0.6600 0.035 Uiso 1 1 calc R . .
C11 C 0.0210(2) 0.3637(2) 0.5461(2) 0.0468(7) Uani 1 1 d . . .
H11A H -0.0409 0.3409 0.5328 0.070 Uiso 1 1 calc R . .
H11B H 0.0656 0.3248 0.5345 0.070 Uiso 1 1 calc R . .
H11C H 0.0224 0.4093 0.5065 0.070 Uiso 1 1 calc R . .
C12 C -0.0194(2) 0.45262(17) 0.6671(2) 0.0437(7) Uani 1 1 d . . .
H12A H -0.0027 0.4675 0.7321 0.066 Uiso 1 1 calc R . .
H12B H -0.0827 0.4327 0.6528 0.066 Uiso 1 1 calc R . .
H12C H -0.0148 0.4984 0.6287 0.066 Uiso 1 1 calc R . .
C13 C 0.21931(17) 0.16600(15) 0.83695(18) 0.0313(6) Uani 1 1 d . . .
H13 H 0.2718 0.2032 0.8399 0.038 Uiso 1 1 calc R . .
C14 C 0.2250(2) 0.13289(18) 0.9335(2) 0.0424(7) Uani 1 1 d . . .
H14A H 0.1743 0.0959 0.9323 0.064 Uiso 1 1 calc R . .
H14B H 0.2203 0.1757 0.9761 0.064 Uiso 1 1 calc R . .
H14C H 0.2839 0.1058 0.9539 0.064 Uiso 1 1 calc R . .
C15 C 0.2304(2) 0.09958(17) 0.7700(2) 0.0455(7) Uani 1 1 d . . .
H15A H 0.2270 0.1213 0.7084 0.068 Uiso 1 1 calc R . .
H15B H 0.1809 0.0612 0.7678 0.068 Uiso 1 1 calc R . .
H15C H 0.2901 0.0740 0.7913 0.068 Uiso 1 1 calc R . .
C16 C 0.42945(14) 0.40976(14) 0.84163(16) 0.0220(5) Uani 1 1 d . . .
C17 C 0.47259(15) 0.37358(14) 0.92360(16) 0.0245(5) Uani 1 1 d . . .
C18 C 0.55421(16) 0.40737(17) 0.97232(18) 0.0317(6) Uani 1 1 d . . .
H18 H 0.5844 0.3855 1.0295 0.038 Uiso 1 1 calc R . .
C19 C 0.59127(16) 0.47186(17) 0.93857(19) 0.0348(6) Uani 1 1 d . . .
H19 H 0.6462 0.4945 0.9731 0.042 Uiso 1 1 calc R . .
C20 C 0.54954(17) 0.50401(16) 0.85510(19) 0.0345(6) Uani 1 1 d . . .
H20 H 0.5776 0.5473 0.8318 0.041 Uiso 1 1 calc R . .
C21 C 0.46650(16) 0.47404(15) 0.80394(17) 0.0276(5) Uani 1 1 d . . .
C22 C 0.42188(18) 0.51033(16) 0.71204(18) 0.0342(6) Uani 1 1 d . . .
H22 H 0.3583 0.4883 0.6927 0.041 Uiso 1 1 calc R . .
C23 C 0.4757(2) 0.4896(2) 0.6380(2) 0.0518(8) Uani 1 1 d . . .
H23A H 0.4780 0.4326 0.6317 0.078 Uiso 1 1 calc R . .
H23B H 0.5384 0.5102 0.6558 0.078 Uiso 1 1 calc R . .
H23C H 0.4449 0.5126 0.5791 0.078 Uiso 1 1 calc R . .
C24 C 0.4137(2) 0.59943(18) 0.7205(2) 0.0495(8) Uani 1 1 d . . .
H24A H 0.4754 0.6226 0.7359 0.074 Uiso 1 1 calc R . .
H24B H 0.3805 0.6116 0.7691 0.074 Uiso 1 1 calc R . .
H24C H 0.3799 0.6209 0.6619 0.074 Uiso 1 1 calc R . .
C25 C 0.43776(16) 0.29663(15) 0.95500(17) 0.0295(5) Uani 1 1 d . . .
H25 H 0.3700 0.2937 0.9289 0.035 Uiso 1 1 calc R . .
C26 C 0.4523(2) 0.2881(2) 1.0589(2) 0.0461(7) Uani 1 1 d . . .
H26A H 0.4220 0.3315 1.0838 0.069 Uiso 1 1 calc R . .
H26B H 0.5184 0.2888 1.0862 0.069 Uiso 1 1 calc R . .
H26C H 0.4257 0.2385 1.0736 0.069 Uiso 1 1 calc R . .
C27 C 0.4835(2) 0.22824(17) 0.9155(2) 0.0463(7) Uani 1 1 d . . .
H27A H 0.5500 0.2290 0.9411 0.069 Uiso 1 1 calc R . .
H27B H 0.4724 0.2331 0.8484 0.069 Uiso 1 1 calc R . .
H27C H 0.4575 0.1789 0.9317 0.069 Uiso 1 1 calc R . .
C28 C 0.07289(17) 0.56471(14) 0.91640(19) 0.0301(6) Uani 1 1 d . . .
H28 H 0.0573 0.5629 0.8511 0.036 Uiso 1 1 calc R . .
C29 C 0.02461(17) 0.61486(16) 0.9616(2) 0.0371(6) Uani 1 1 d . . .
H29 H -0.0239 0.6460 0.9277 0.044 Uiso 1 1 calc R . .
C30 C 0.04736(19) 0.61922(17) 1.0557(2) 0.0388(7) Uani 1 1 d . . .
H30 H 0.0149 0.6532 1.0882 0.047 Uiso 1 1 calc R . .
C31 C 0.1187(2) 0.57299(16) 1.1024(2) 0.0365(6) Uani 1 1 d . . .
H31 H 0.1369 0.5754 1.1675 0.044 Uiso 1 1 calc R . .
C32 C 0.16305(17) 0.52331(15) 1.05264(18) 0.0293(5) Uani 1 1 d . . .
H32 H 0.2113 0.4912 1.0851 0.035 Uiso 1 1 calc R . .
C33 C 0.75513(16) 0.23867(14) 0.5424(2) 0.0858(6) Uani 1 1 d G . .
H33 H 0.7711 0.1898 0.5198 0.103 Uiso 1 1 calc R . .
C34 C 0.76163(15) 0.30672(18) 0.49305(17) 0.0858(6) Uani 1 1 d G . .
H34 H 0.7821 0.3043 0.4368 0.103 Uiso 1 1 calc R . .
C35 C 0.73824(16) 0.37826(14) 0.52610(19) 0.0858(6) Uani 1 1 d G . .
H35 H 0.7427 0.4248 0.4924 0.103 Uiso 1 1 calc R . .
C36 C 0.70834(15) 0.38175(11) 0.60845(19) 0.0858(6) Uani 1 1 d G . .
H36 H 0.6924 0.4306 0.6310 0.103 Uiso 1 1 calc R . .
C37 C 0.70184(11) 0.31370(13) 0.65775(16) 0.0858(6) Uani 1 1 d G . .
C38 C 0.72523(15) 0.24216(11) 0.62471(19) 0.0858(6) Uani 1 1 d G . .
H38 H 0.7208 0.1956 0.6584 0.103 Uiso 1 1 calc R . .
C39 C 0.67087(18) 0.3169(2) 0.74199(18) 0.0858(6) Uani 1 1 d G . .
H39A H 0.7195 0.2976 0.7922 0.129 Uiso 1 1 calc R . .
H39B H 0.6158 0.2843 0.7371 0.129 Uiso 1 1 calc R . .
H39C H 0.6560 0.3711 0.7546 0.129 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.972(2) . ?
Pd1 N3 2.1219(19) . ?
Pd1 Cl2 2.2988(6) . ?
Pd1 Cl1 2.3052(6) . ?
N1 C1 1.354(3) . ?
N1 C2 1.387(3) . ?
N1 C16 1.454(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.390(3) . ?
N2 C4 1.448(3) . ?
N3 C32 1.338(3) . ?
N3 C28 1.344(3) . ?
C2 C3 1.342(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.398(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.395(3) . ?
C5 C13 1.526(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.512(3) . ?
C10 C12 1.526(4) . ?
C10 C11 1.540(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(4) . ?
C13 C15 1.542(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.399(3) . ?
C17 C25 1.523(3) . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.520(4) . ?
C22 C23 1.533(4) . ?
C22 C24 1.536(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(4) . ?
C25 C27 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C39 1.4246 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C1 Pd1 N3 175.71(8) . . ?
C1 Pd1 Cl2 86.77(6) . . ?
N3 Pd1 Cl2 89.87(6) . . ?
C1 Pd1 Cl1 92.45(6) . . ?
N3 Pd1 Cl1 90.91(6) . . ?
Cl2 Pd1 Cl1 179.22(2) . . ?
C1 N1 C2 110.62(18) . . ?
C1 N1 C16 127.48(18) . . ?
C2 N1 C16 121.08(18) . . ?
C1 N2 C3 110.85(18) . . ?
C1 N2 C4 125.36(18) . . ?
C3 N2 C4 122.75(19) . . ?
C32 N3 C28 117.4(2) . . ?
C32 N3 Pd1 122.82(16) . . ?
C28 N3 Pd1 119.76(17) . . ?
N1 C1 N2 104.66(18) . . ?
N1 C1 Pd1 129.16(16) . . ?
N2 C1 Pd1 125.50(15) . . ?
C3 C2 N1 107.5(2) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C9 C4 C5 123.2(2) . . ?
C9 C4 N2 119.3(2) . . ?
C5 C4 N2 117.47(19) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C13 120.1(2) . . ?
C4 C5 C13 122.6(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.3(2) . . ?
C4 C9 C10 122.5(2) . . ?
C8 C9 C10 120.0(2) . . ?
C9 C10 C12 112.6(2) . . ?
C9 C10 C11 109.1(2) . . ?
C12 C10 C11 110.8(2) . . ?
C9 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 113.6(2) . . ?
C5 C13 C15 109.3(2) . . ?
C14 C13 C15 109.9(2) . . ?
C5 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.5(2) . . ?
C17 C16 N1 117.5(2) . . ?
C21 C16 N1 118.6(2) . . ?
C16 C17 C18 117.1(2) . . ?
C16 C17 C25 121.9(2) . . ?
C18 C17 C25 120.8(2) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 116.5(2) . . ?
C16 C21 C22 123.2(2) . . ?
C20 C21 C22 120.3(2) . . ?
C21 C22 C23 110.9(2) . . ?
C21 C22 C24 111.0(2) . . ?
C23 C22 C24 110.6(2) . . ?
C21 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C17 114.2(2) . . ?
C26 C25 C27 109.7(2) . . ?
C17 C25 C27 109.6(2) . . ?
C26 C25 H25 107.7 . . ?
C17 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.8(3) . . ?
N3 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 118.5(2) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
N3 C32 C31 123.0(2) . . ?
N3 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 H33 120.0 . . ?
C38 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C39 119.8 . . ?
C36 C37 C39 120.2 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl2 Pd1 N3 C32 -139.33(18) . . . . ?
Cl1 Pd1 N3 C32 40.59(18) . . . . ?
Cl2 Pd1 N3 C28 41.99(18) . . . . ?
Cl1 Pd1 N3 C28 -138.09(18) . . . . ?
C2 N1 C1 N2 1.4(2) . . . . ?
C16 N1 C1 N2 -168.1(2) . . . . ?
C2 N1 C1 Pd1 -169.38(17) . . . . ?
C16 N1 C1 Pd1 21.1(3) . . . . ?
C3 N2 C1 N1 -1.8(2) . . . . ?
C4 N2 C1 N1 166.8(2) . . . . ?
C3 N2 C1 Pd1 169.46(16) . . . . ?
C4 N2 C1 Pd1 -22.0(3) . . . . ?
Cl2 Pd1 C1 N1 69.26(19) . . . . ?
Cl1 Pd1 C1 N1 -110.62(19) . . . . ?
Cl2 Pd1 C1 N2 -99.82(18) . . . . ?
Cl1 Pd1 C1 N2 80.30(18) . . . . ?
C1 N1 C2 C3 -0.6(3) . . . . ?
C16 N1 C2 C3 169.7(2) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 1.5(3) . . . . ?
C4 N2 C3 C2 -167.4(2) . . . . ?
C1 N2 C4 C9 88.3(3) . . . . ?
C3 N2 C4 C9 -104.4(3) . . . . ?
C1 N2 C4 C5 -93.6(3) . . . . ?
C3 N2 C4 C5 73.7(3) . . . . ?
C9 C4 C5 C6 -2.5(4) . . . . ?
N2 C4 C5 C6 179.5(2) . . . . ?
C9 C4 C5 C13 172.7(2) . . . . ?
N2 C4 C5 C13 -5.3(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C13 C5 C6 C7 -175.1(2) . . . . ?
C5 C6 C7 C8 1.5(4) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C5 C4 C9 C8 2.8(3) . . . . ?
N2 C4 C9 C8 -179.2(2) . . . . ?
C5 C4 C9 C10 -172.0(2) . . . . ?
N2 C4 C9 C10 6.0(3) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C7 C8 C9 C10 174.0(2) . . . . ?
C4 C9 C10 C12 -135.1(2) . . . . ?
C8 C9 C10 C12 50.1(3) . . . . ?
C4 C9 C10 C11 101.4(3) . . . . ?
C8 C9 C10 C11 -73.3(3) . . . . ?
C6 C5 C13 C14 -47.6(3) . . . . ?
C4 C5 C13 C14 137.3(3) . . . . ?
C6 C5 C13 C15 75.6(3) . . . . ?
C4 C5 C13 C15 -99.5(3) . . . . ?
C1 N1 C16 C17 74.0(3) . . . . ?
C2 N1 C16 C17 -94.5(3) . . . . ?
C1 N1 C16 C21 -113.4(3) . . . . ?
C2 N1 C16 C21 78.0(3) . . . . ?
C21 C16 C17 C18 4.1(4) . . . . ?
N1 C16 C17 C18 176.3(2) . . . . ?
C21 C16 C17 C25 -170.6(2) . . . . ?
N1 C16 C17 C25 1.6(3) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C25 C17 C18 C19 172.6(2) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 2.5(4) . . . . ?
C17 C16 C21 C20 -2.7(4) . . . . ?
N1 C16 C21 C20 -174.8(2) . . . . ?
C17 C16 C21 C22 176.5(2) . . . . ?
N1 C16 C21 C22 4.4(4) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C16 C21 C22 C23 -106.3(3) . . . . ?
C20 C21 C22 C23 72.8(3) . . . . ?
C16 C21 C22 C24 130.3(3) . . . . ?
C20 C21 C22 C24 -50.5(3) . . . . ?
C16 C17 C25 C26 -147.5(2) . . . . ?
C18 C17 C25 C26 38.1(3) . . . . ?
C16 C17 C25 C27 89.0(3) . . . . ?
C18 C17 C25 C27 -85.5(3) . . . . ?
C32 N3 C28 C29 -1.4(4) . . . . ?
Pd1 N3 C28 C29 177.3(2) . . . . ?
N3 C28 C29 C30 1.1(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C28 N3 C32 C31 0.4(4) . . . . ?
Pd1 N3 C32 C31 -178.3(2) . . . . ?
C30 C31 C32 N3 0.9(4) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C39 -179.7 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C39 C37 C38 C33 179.7 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1058580'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cl2 N3 Pd'
_chemical_formula_sum            'C22 H21 Cl2 N3 Pd'
_chemical_formula_weight         504.72

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.0414(5)
_cell_length_b                   25.2740(13)
_cell_length_c                   10.5618(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.856(3)
_cell_angle_gamma                90.00
_cell_volume                     2071.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4209
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.19
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.32
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14493
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4761
_reflns_number_gt                3753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.5947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4761
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.09456(3) 0.853797(8) 0.41398(2) 0.01372(7) Uani 1 1 d . . .
Cl1 Cl 0.20245(9) 0.93185(3) 0.38050(8) 0.01923(16) Uani 1 1 d . . .
Cl2 Cl -0.00887(9) 0.77647(3) 0.45599(8) 0.02035(16) Uani 1 1 d . . .
N1 N -0.2705(3) 0.88377(9) 0.3037(2) 0.0156(5) Uani 1 1 d . . .
N2 N -0.0992(3) 0.92660(9) 0.5014(2) 0.0145(5) Uani 1 1 d . . .
N3 N 0.2989(3) 0.81258(9) 0.4192(2) 0.0157(5) Uani 1 1 d . . .
C1 C -0.1015(3) 0.89108(10) 0.4047(3) 0.0134(6) Uani 1 1 d . . .
C2 C -0.3720(4) 0.91427(11) 0.3383(3) 0.0191(6) Uani 1 1 d . . .
H2 H -0.4943 0.9160 0.2845 0.023 Uiso 1 1 calc R . .
C3 C -0.2657(4) 0.94089(11) 0.4620(3) 0.0178(6) Uani 1 1 d . . .
H3 H -0.2979 0.9649 0.5129 0.021 Uiso 1 1 calc R . .
C4 C 0.0556(4) 0.94835(11) 0.6299(3) 0.0168(6) Uani 1 1 d . . .
H4A H 0.0430 0.9872 0.6316 0.020 Uiso 1 1 calc R . .
H4B H 0.1564 0.9412 0.6192 0.020 Uiso 1 1 calc R . .
C5 C 0.0898(3) 0.92558(11) 0.7751(3) 0.0134(6) Uani 1 1 d . . .
C6 C 0.1094(3) 0.95984(11) 0.8855(3) 0.0150(6) Uani 1 1 d . . .
H6 H 0.0949 0.9968 0.8674 0.018 Uiso 1 1 calc R . .
C7 C 0.1501(3) 0.94005(11) 1.0227(3) 0.0171(6) Uani 1 1 d . . .
H7 H 0.1620 0.9634 1.0978 0.021 Uiso 1 1 calc R . .
C8 C 0.1732(4) 0.88625(11) 1.0493(3) 0.0184(6) Uani 1 1 d . . .
H8 H 0.2017 0.8728 1.1431 0.022 Uiso 1 1 calc R . .
C9 C 0.1551(4) 0.85180(11) 0.9398(3) 0.0189(6) Uani 1 1 d . . .
H9 H 0.1716 0.8149 0.9584 0.023 Uiso 1 1 calc R . .
C10 C 0.1127(4) 0.87178(11) 0.8029(3) 0.0170(6) Uani 1 1 d . . .
H10 H 0.0993 0.8483 0.7274 0.020 Uiso 1 1 calc R . .
C11 C -0.3373(4) 0.85114(11) 0.1692(3) 0.0180(6) Uani 1 1 d . . .
H11A H -0.4529 0.8376 0.1414 0.022 Uiso 1 1 calc R . .
H11B H -0.2604 0.8203 0.1905 0.022 Uiso 1 1 calc R . .
C12 C -0.3500(4) 0.88188(11) 0.0408(3) 0.0167(6) Uani 1 1 d . . .
C13 C -0.4676(4) 0.92273(11) -0.0229(3) 0.0199(6) Uani 1 1 d . . .
H13 H -0.5389 0.9317 0.0156 0.024 Uiso 1 1 calc R . .
C14 C -0.4834(4) 0.95078(12) -0.1416(3) 0.0231(7) Uani 1 1 d . . .
H14 H -0.5632 0.9792 -0.1826 0.028 Uiso 1 1 calc R . .
C15 C -0.3824(4) 0.93727(12) -0.2005(3) 0.0244(7) Uani 1 1 d . . .
H15 H -0.3946 0.9559 -0.2835 0.029 Uiso 1 1 calc R . .
C16 C -0.2641(4) 0.89674(13) -0.1383(3) 0.0271(8) Uani 1 1 d . . .
H16 H -0.1939 0.8877 -0.1779 0.033 Uiso 1 1 calc R . .
C17 C -0.2474(4) 0.86902(12) -0.0170(3) 0.0219(7) Uani 1 1 d . . .
H17 H -0.1654 0.8413 0.0259 0.026 Uiso 1 1 calc R . .
C18 C 0.2661(4) 0.77380(11) 0.3225(3) 0.0203(6) Uani 1 1 d . . .
H18 H 0.1498 0.7634 0.2582 0.024 Uiso 1 1 calc R . .
C19 C 0.3942(4) 0.74819(12) 0.3122(4) 0.0281(8) Uani 1 1 d . . .
H19 H 0.3662 0.7212 0.2407 0.034 Uiso 1 1 calc R . .
C20 C 0.5634(4) 0.76227(12) 0.4070(4) 0.0286(8) Uani 1 1 d . . .
H20 H 0.6540 0.7453 0.4019 0.034 Uiso 1 1 calc R . .
C21 C 0.5989(4) 0.80151(12) 0.5098(4) 0.0297(8) Uani 1 1 d . . .
H21 H 0.7145 0.8115 0.5780 0.036 Uiso 1 1 calc R . .
C22 C 0.4634(4) 0.82613(12) 0.5120(3) 0.0237(7) Uani 1 1 d . . .
H22 H 0.4880 0.8535 0.5816 0.028 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.965(3) . ?
Pd1 N3 2.097(2) . ?
Pd1 Cl2 2.3056(7) . ?
Pd1 Cl1 2.3068(7) . ?
N1 C1 1.355(3) . ?
N1 C2 1.384(3) . ?
N1 C11 1.477(3) . ?
N2 C1 1.352(3) . ?
N2 C3 1.388(3) . ?
N2 C4 1.468(3) . ?
N3 C18 1.335(3) . ?
N3 C22 1.340(4) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.515(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.384(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.384(4) . ?
C12 C17 1.386(4) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 178.40(10) . . ?
C1 Pd1 Cl2 88.37(8) . . ?
N3 Pd1 Cl2 90.73(6) . . ?
C1 Pd1 Cl1 91.37(8) . . ?
N3 Pd1 Cl1 89.58(6) . . ?
Cl2 Pd1 Cl1 178.02(3) . . ?
C1 N1 C2 110.4(2) . . ?
C1 N1 C11 125.0(2) . . ?
C2 N1 C11 124.4(2) . . ?
C1 N2 C3 110.6(2) . . ?
C1 N2 C4 125.8(2) . . ?
C3 N2 C4 123.6(2) . . ?
C18 N3 C22 118.4(2) . . ?
C18 N3 Pd1 119.85(19) . . ?
C22 N3 Pd1 121.66(19) . . ?
N2 C1 N1 105.0(2) . . ?
N2 C1 Pd1 128.1(2) . . ?
N1 C1 Pd1 126.72(19) . . ?
C3 C2 N1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N2 C4 C5 113.3(2) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C10 C5 C6 119.6(2) . . ?
C10 C5 C4 121.2(2) . . ?
C6 C5 C4 119.0(2) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C5 C10 C9 120.6(3) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N1 C11 C12 112.3(2) . . ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 C11 120.3(3) . . ?
C17 C12 C11 120.9(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.3(3) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N3 C18 C19 122.6(3) . . ?
N3 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N3 C22 C21 122.2(3) . . ?
N3 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl2 Pd1 N3 C18 59.9(2) . . . . ?
Cl1 Pd1 N3 C18 -122.0(2) . . . . ?
Cl2 Pd1 N3 C22 -124.1(2) . . . . ?
Cl1 Pd1 N3 C22 54.0(2) . . . . ?
C3 N2 C1 N1 0.7(3) . . . . ?
C4 N2 C1 N1 -178.4(2) . . . . ?
C3 N2 C1 Pd1 -175.35(19) . . . . ?
C4 N2 C1 Pd1 5.5(4) . . . . ?
C2 N1 C1 N2 -0.4(3) . . . . ?
C11 N1 C1 N2 175.2(2) . . . . ?
C2 N1 C1 Pd1 175.67(19) . . . . ?
C11 N1 C1 Pd1 -8.7(4) . . . . ?
Cl2 Pd1 C1 N2 111.3(2) . . . . ?
Cl1 Pd1 C1 N2 -66.8(2) . . . . ?
Cl2 Pd1 C1 N1 -63.9(2) . . . . ?
Cl1 Pd1 C1 N1 118.0(2) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C11 N1 C2 C3 -175.6(2) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C1 N2 C3 C2 -0.7(3) . . . . ?
C4 N2 C3 C2 178.4(2) . . . . ?
C1 N2 C4 C5 -105.4(3) . . . . ?
C3 N2 C4 C5 75.6(3) . . . . ?
N2 C4 C5 C10 58.6(3) . . . . ?
N2 C4 C5 C6 -125.6(3) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 C7 -176.5(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C6 C5 C10 C9 0.0(4) . . . . ?
C4 C5 C10 C9 175.8(3) . . . . ?
C8 C9 C10 C5 0.5(4) . . . . ?
C1 N1 C11 C12 -86.5(3) . . . . ?
C2 N1 C11 C12 88.5(3) . . . . ?
N1 C11 C12 C13 -67.4(3) . . . . ?
N1 C11 C12 C17 114.0(3) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 -179.0(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C11 C12 C17 C16 178.1(3) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C22 N3 C18 C19 -1.6(4) . . . . ?
Pd1 N3 C18 C19 174.5(2) . . . . ?
N3 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C18 N3 C22 C21 0.4(4) . . . . ?
Pd1 N3 C22 C21 -175.6(2) . . . . ?
C20 C21 C22 N3 1.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1058581'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Br1.81 Cl2.18 N6 Pd2'
_chemical_formula_weight         1090.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

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

_cell_length_a                   14.9070(8)
_cell_length_b                   15.9956(9)
_cell_length_c                   18.4249(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.438(3)
_cell_angle_gamma                90.00
_cell_volume                     4333.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_max          0.31
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2163.4
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59907
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.55
_reflns_number_total             9416
_reflns_number_gt                8956
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0287P)²+1.5923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.178(6)
_refine_ls_number_reflns         9416
_refine_ls_number_parameters     510
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.348045(12) 0.767091(11) 0.337864(10) 0.01746(5) Uani 1 1 d . . .
Br1 Br 0.20020(3) 0.72463(2) 0.35834(2) 0.02555(15) Uani 0.474(3) 1 d P . .
Cl1 Cl 0.20020(3) 0.72463(2) 0.35834(2) 0.02555(15) Uani 0.526(3) 1 d P . .
Br2 Br 0.49304(3) 0.81514(2) 0.31960(2) 0.02709(15) Uani 0.460(2) 1 d P . .
Cl2 Cl 0.49304(3) 0.81514(2) 0.31960(2) 0.02709(15) Uani 0.540(2) 1 d P . .
N1 N 0.37122(15) 0.80281(14) 0.49717(11) 0.0232(5) Uani 1 1 d . . .
N2 N 0.35271(15) 0.91736(13) 0.43630(11) 0.0214(5) Uani 1 1 d . . .
N3 N 0.33918(15) 0.68989(14) 0.24555(12) 0.0227(5) Uani 1 1 d . . .
C1 C 0.35876(17) 0.83389(16) 0.42760(14) 0.0197(5) Uani 1 1 d . . .
C2 C 0.37068(19) 0.86672(18) 0.54776(15) 0.0283(6) Uani 1 1 d . . .
H2 H 0.3772 0.8607 0.5997 0.034 Uiso 1 1 calc R . .
C3 C 0.35935(19) 0.93841(17) 0.51016(14) 0.0262(6) Uani 1 1 d . . .
H3 H 0.3564 0.9930 0.5300 0.031 Uiso 1 1 calc R . .
C4 C 0.38410(19) 0.71426(16) 0.51681(15) 0.0270(6) Uani 1 1 d . . .
H4A H 0.3782 0.6804 0.4713 0.032 Uiso 1 1 calc R . .
H4B H 0.3359 0.6964 0.5446 0.032 Uiso 1 1 calc R . .
C5 C 0.4764(2) 0.69832(15) 0.56300(14) 0.0256(6) Uani 1 1 d . . .
C6 C 0.5538(2) 0.69407(17) 0.53190(17) 0.0301(6) Uani 1 1 d . . .
H6 H 0.5493 0.6980 0.4800 0.036 Uiso 1 1 calc R . .
C7 C 0.6387(2) 0.68406(17) 0.57491(19) 0.0359(7) Uani 1 1 d . . .
H7 H 0.6920 0.6816 0.5529 0.043 Uiso 1 1 calc R . .
C8 C 0.6444(2) 0.67770(17) 0.65109(18) 0.0352(7) Uani 1 1 d . . .
H8 H 0.7020 0.6706 0.6813 0.042 Uiso 1 1 calc R . .
C9 C 0.5678(2) 0.68159(18) 0.68239(16) 0.0327(7) Uani 1 1 d . . .
H9 H 0.5726 0.6778 0.7343 0.039 Uiso 1 1 calc R . .
C10 C 0.4831(2) 0.69094(17) 0.63946(15) 0.0290(6) Uani 1 1 d . . .
H10 H 0.4299 0.6923 0.6617 0.035 Uiso 1 1 calc R . .
C11 C 0.33821(17) 0.97900(16) 0.37656(14) 0.0230(5) Uani 1 1 d . . .
H11A H 0.3483 0.9520 0.3302 0.028 Uiso 1 1 calc R . .
H11B H 0.3831 1.0247 0.3877 0.028 Uiso 1 1 calc R . .
C12 C 0.24354(18) 1.01531(17) 0.36607(14) 0.0239(5) Uani 1 1 d . . .
C13 C 0.16797(19) 0.96651(19) 0.33882(14) 0.0288(6) Uani 1 1 d . . .
H13 H 0.1757 0.9091 0.3280 0.035 Uiso 1 1 calc R . .
C14 C 0.0819(2) 1.0012(2) 0.32749(17) 0.0368(7) Uani 1 1 d . . .
H14 H 0.0304 0.9675 0.3098 0.044 Uiso 1 1 calc R . .
C15 C 0.0706(2) 1.0856(2) 0.34204(16) 0.0397(8) Uani 1 1 d . . .
H15 H 0.0116 1.1096 0.3334 0.048 Uiso 1 1 calc R . .
C16 C 0.1446(2) 1.1346(2) 0.36881(17) 0.0390(7) Uani 1 1 d . . .
H16 H 0.1367 1.1921 0.3787 0.047 Uiso 1 1 calc R . .
C17 C 0.23096(19) 1.09921(18) 0.38125(15) 0.0294(6) Uani 1 1 d . . .
H17 H 0.2820 1.1328 0.4004 0.035 Uiso 1 1 calc R . .
C18 C 0.31771(19) 0.60820(18) 0.25275(17) 0.0321(7) Uani 1 1 d . . .
H18 H 0.3043 0.5895 0.2987 0.039 Uiso 1 1 calc R . .
C19 C 0.3146(2) 0.5518(2) 0.1968(2) 0.0497(10) Uani 1 1 d . . .
H19 H 0.3013 0.4946 0.2041 0.060 Uiso 1 1 calc R . .
C20 C 0.3310(3) 0.5792(3) 0.1302(2) 0.0604(12) Uani 1 1 d . . .
H20 H 0.3279 0.5413 0.0902 0.072 Uiso 1 1 calc R . .
C21 C 0.3521(2) 0.6624(3) 0.1210(2) 0.0549(11) Uani 1 1 d . . .
H21 H 0.3631 0.6826 0.0747 0.066 Uiso 1 1 calc R . .
C22 C 0.3568(2) 0.7155(2) 0.18091(16) 0.0349(7) Uani 1 1 d . . .
H22 H 0.3733 0.7723 0.1755 0.042 Uiso 1 1 calc R . .
Pd2 Pd 0.593564(13) 0.841450(12) 0.072277(11) 0.02305(5) Uani 1 1 d . . .
Br3 Br 0.44527(3) 0.83751(3) 0.00083(3) 0.0489(2) Uani 0.496(3) 1 d P . .
Cl3 Cl 0.44527(3) 0.83751(3) 0.00083(3) 0.0489(2) Uani 0.504(3) 1 d P . .
Br4 Br 0.73548(3) 0.84169(3) 0.15148(3) 0.03397(19) Uani 0.384(3) 1 d P . .
Cl4 Cl 0.73548(3) 0.84169(3) 0.15148(3) 0.03397(19) Uani 0.616(3) 1 d P . .
N4 N 0.60155(16) 1.01186(14) 0.00673(13) 0.0259(5) Uani 1 1 d . . .
N5 N 0.58872(15) 1.01914(13) 0.12082(12) 0.0236(5) Uani 1 1 d . . .
N6 N 0.59370(17) 0.71160(13) 0.07806(13) 0.0225(4) Uani 1 1 d . . .
C23 C 0.5946(2) 0.96433(15) 0.06607(16) 0.0252(6) Uani 1 1 d . . .
C24 C 0.6010(2) 1.09561(16) 0.02464(16) 0.0290(6) Uani 1 1 d . . .
H24 H 0.6061 1.1412 -0.0075 0.035 Uiso 1 1 calc R . .
C25 C 0.5922(2) 1.10064(17) 0.09509(16) 0.0289(6) Uani 1 1 d . . .
H25 H 0.5888 1.1504 0.1226 0.035 Uiso 1 1 calc R . .
C26 C 0.5753(2) 0.99776(17) 0.19593(16) 0.0280(6) Uani 1 1 d . . .
H26A H 0.6258 1.0212 0.2317 0.034 Uiso 1 1 calc R . .
H26B H 0.5761 0.9362 0.2018 0.034 Uiso 1 1 calc R . .
C27 C 0.48661(19) 1.03161(17) 0.21170(14) 0.0256(6) Uani 1 1 d . . .
C28 C 0.4835(2) 1.10625(18) 0.24893(16) 0.0310(6) Uani 1 1 d . . .
H28 H 0.5385 1.1335 0.2694 0.037 Uiso 1 1 calc R . .
C29 C 0.4000(2) 1.1419(2) 0.25674(17) 0.0416(8) Uani 1 1 d . . .
H29 H 0.3978 1.1934 0.2821 0.050 Uiso 1 1 calc R . .
C30 C 0.3202(2) 1.1012(2) 0.22694(18) 0.0443(9) Uani 1 1 d . . .
H30 H 0.2631 1.1258 0.2307 0.053 Uiso 1 1 calc R . .
C31 C 0.3233(2) 1.0257(2) 0.19205(17) 0.0400(8) Uani 1 1 d . . .
H31 H 0.2684 0.9974 0.1731 0.048 Uiso 1 1 calc R . .
C32 C 0.4066(2) 0.99066(19) 0.18440(15) 0.0300(6) Uani 1 1 d . . .
H32 H 0.4085 0.9383 0.1603 0.036 Uiso 1 1 calc R . .
C33 C 0.6148(2) 0.98179(17) -0.06610(15) 0.0283(6) Uani 1 1 d . . .
H33A H 0.5649 1.0024 -0.1040 0.034 Uiso 1 1 calc R . .
H33B H 0.6136 0.9199 -0.0669 0.034 Uiso 1 1 calc R . .
C34 C 0.70488(18) 1.01252(17) -0.08309(14) 0.0249(6) Uani 1 1 d . . .
C35 C 0.7853(2) 0.97693(19) -0.04655(16) 0.0331(7) Uani 1 1 d . . .
H35 H 0.7826 0.9311 -0.0142 0.040 Uiso 1 1 calc R . .
C36 C 0.8681(2) 1.0078(2) -0.05707(18) 0.0414(8) Uani 1 1 d . . .
H36 H 0.9222 0.9830 -0.0317 0.050 Uiso 1 1 calc R . .
C37 C 0.8742(2) 1.0731(3) -0.1032(2) 0.0507(9) Uani 1 1 d . . .
H37 H 0.9319 1.0952 -0.1085 0.061 Uiso 1 1 calc R . .
C38 C 0.7946(3) 1.1077(2) -0.1427(2) 0.0487(9) Uani 1 1 d . . .
H38 H 0.7980 1.1516 -0.1769 0.058 Uiso 1 1 calc R . .
C39 C 0.7106(2) 1.0773(2) -0.13157(16) 0.0353(7) Uani 1 1 d . . .
H39 H 0.6565 1.1014 -0.1576 0.042 Uiso 1 1 calc R . .
C40 C 0.6066(2) 0.66536(18) 0.01976(18) 0.0349(7) Uani 1 1 d . . .
H40 H 0.6171 0.6925 -0.0239 0.042 Uiso 1 1 calc R . .
C41 C 0.6048(2) 0.57879(18) 0.02221(17) 0.0365(7) Uani 1 1 d . . .
H41 H 0.6155 0.5472 -0.0192 0.044 Uiso 1 1 calc R . .
C42 C 0.5878(2) 0.53887(18) 0.08393(18) 0.0354(7) Uani 1 1 d . . .
H42 H 0.5838 0.4796 0.0853 0.042 Uiso 1 1 calc R . .
C43 C 0.5767(2) 0.58609(19) 0.14386(17) 0.0371(7) Uani 1 1 d . . .
H43 H 0.5662 0.5600 0.1881 0.045 Uiso 1 1 calc R . .
C44 C 0.5808(2) 0.67304(18) 0.13897(16) 0.0300(6) Uani 1 1 d . . .
H44 H 0.5742 0.7056 0.1809 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.953(3) . ?
Pd1 N3 2.088(2) . ?
Pd1 Br2 2.3695(4) . ?
Pd1 Br1 2.3945(4) . ?
N1 C1 1.359(3) . ?
N1 C2 1.384(3) . ?
N1 C4 1.467(3) . ?
N2 C1 1.349(3) . ?
N2 C3 1.390(3) . ?
N2 C11 1.467(3) . ?
N3 C22 1.326(4) . ?
N3 C18 1.357(4) . ?
C2 C3 1.336(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.371(4) . ?
C5 C10 1.401(4) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.362(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.509(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.390(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.365(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Pd2 C23 1.969(2) . ?
Pd2 N6 2.080(2) . ?
Pd2 Br4 2.3648(5) . ?
Pd2 Br3 2.3810(5) . ?
N4 C23 1.350(4) . ?
N4 C24 1.380(3) . ?
N4 C33 1.469(3) . ?
N5 C23 1.350(3) . ?
N5 C25 1.391(3) . ?
N5 C26 1.471(4) . ?
N6 C44 1.322(4) . ?
N6 C40 1.344(4) . ?
C24 C25 1.329(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.500(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.381(4) . ?
C27 C28 1.381(4) . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.510(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.380(4) . ?
C34 C35 1.396(4) . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.359(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.386(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 176.79(11) . . ?
C1 Pd1 Br2 89.59(8) . . ?
N3 Pd1 Br2 90.78(6) . . ?
C1 Pd1 Br1 88.36(8) . . ?
N3 Pd1 Br1 91.35(6) . . ?
Br2 Pd1 Br1 177.432(15) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 125.3(2) . . ?
C2 N1 C4 124.2(2) . . ?
C1 N2 C3 111.1(2) . . ?
C1 N2 C11 125.5(2) . . ?
C3 N2 C11 123.4(2) . . ?
C22 N3 C18 118.1(3) . . ?
C22 N3 Pd1 123.6(2) . . ?
C18 N3 Pd1 118.31(19) . . ?
N2 C1 N1 104.6(2) . . ?
N2 C1 Pd1 130.10(19) . . ?
N1 C1 Pd1 125.30(18) . . ?
C3 C2 N1 107.4(2) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N1 C4 C5 111.8(2) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C10 119.3(3) . . ?
C6 C5 C4 121.5(3) . . ?
C10 C5 C4 119.1(3) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
N2 C11 C12 112.0(2) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C17 C12 C13 119.0(3) . . ?
C17 C12 C11 120.0(2) . . ?
C13 C12 C11 120.9(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.8(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N3 C18 C19 122.8(3) . . ?
N3 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N3 C22 C21 122.3(3) . . ?
N3 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C23 Pd2 N6 179.33(12) . . ?
C23 Pd2 Br4 91.13(9) . . ?
N6 Pd2 Br4 88.67(7) . . ?
C23 Pd2 Br3 90.54(9) . . ?
N6 Pd2 Br3 89.71(7) . . ?
Br4 Pd2 Br3 175.34(2) . . ?
C23 N4 C24 110.4(2) . . ?
C23 N4 C33 126.5(2) . . ?
C24 N4 C33 122.9(2) . . ?
C23 N5 C25 110.1(2) . . ?
C23 N5 C26 126.0(2) . . ?
C25 N5 C26 123.8(2) . . ?
C44 N6 C40 118.8(2) . . ?
C44 N6 Pd2 120.69(19) . . ?
C40 N6 Pd2 120.52(19) . . ?
N4 C23 N5 105.2(2) . . ?
N4 C23 Pd2 127.7(2) . . ?
N5 C23 Pd2 127.1(2) . . ?
C25 C24 N4 107.3(2) . . ?
C25 C24 H24 126.3 . . ?
N4 C24 H24 126.3 . . ?
C24 C25 N5 106.9(3) . . ?
C24 C25 H25 126.5 . . ?
N5 C25 H25 126.5 . . ?
N5 C26 C27 111.0(2) . . ?
N5 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
N5 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 119.6(3) . . ?
C32 C27 C26 119.6(3) . . ?
C28 C27 C26 120.7(3) . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N4 C33 C34 109.9(2) . . ?
N4 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N4 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C35 118.6(3) . . ?
C39 C34 C33 122.0(3) . . ?
C35 C34 C33 119.3(3) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C34 C39 C38 120.8(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
N6 C40 C41 121.2(3) . . ?
N6 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 118.5(3) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 119.0(3) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N6 C44 C43 122.3(3) . . ?
N6 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag














Br2 Pd1 N3 C22 -48.2(2) . . . . ?
Br1 Pd1 N3 C22 130.4(2) . . . . ?
Br2 Pd1 N3 C18 129.09(19) . . . . ?
Br1 Pd1 N3 C18 -52.3(2) . . . . ?
C3 N2 C1 N1 -1.2(3) . . . . ?
C11 N2 C1 N1 -179.5(2) . . . . ?
C3 N2 C1 Pd1 176.5(2) . . . . ?
C11 N2 C1 Pd1 -1.7(4) . . . . ?
C2 N1 C1 N2 1.4(3) . . . . ?
C4 N1 C1 N2 -178.3(2) . . . . ?
C2 N1 C1 Pd1 -176.54(19) . . . . ?
C4 N1 C1 Pd1 3.8(4) . . . . ?
Br2 Pd1 C1 N2 73.3(2) . . . . ?
Br1 Pd1 C1 N2 -105.1(2) . . . . ?
Br2 Pd1 C1 N1 -109.3(2) . . . . ?
Br1 Pd1 C1 N1 72.2(2) . . . . ?
C1 N1 C2 C3 -1.0(3) . . . . ?
C4 N1 C2 C3 178.6(3) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C11 N2 C3 C2 178.9(2) . . . . ?
C1 N1 C4 C5 117.3(3) . . . . ?
C2 N1 C4 C5 -62.3(4) . . . . ?
N1 C4 C5 C6 -78.1(3) . . . . ?
N1 C4 C5 C10 99.5(3) . . . . ?
C10 C5 C6 C7 -1.1(4) . . . . ?
C4 C5 C6 C7 176.4(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C5 -1.4(4) . . . . ?
C6 C5 C10 C9 1.6(4) . . . . ?
C4 C5 C10 C9 -176.0(2) . . . . ?
C1 N2 C11 C12 107.5(3) . . . . ?
C3 N2 C11 C12 -70.5(3) . . . . ?
N2 C11 C12 C17 113.4(3) . . . . ?
N2 C11 C12 C13 -68.8(3) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C13 C12 C17 C16 -0.7(4) . . . . ?
C11 C12 C17 C16 177.1(3) . . . . ?
C15 C16 C17 C12 0.8(5) . . . . ?
C22 N3 C18 C19 0.7(4) . . . . ?
Pd1 N3 C18 C19 -176.7(2) . . . . ?
N3 C18 C19 C20 -2.1(5) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C18 N3 C22 C21 1.4(4) . . . . ?
Pd1 N3 C22 C21 178.7(2) . . . . ?
C20 C21 C22 N3 -2.1(5) . . . . ?
Br4 Pd2 N6 C44 71.6(2) . . . . ?
Br3 Pd2 N6 C44 -104.1(2) . . . . ?
Br4 Pd2 N6 C40 -108.6(2) . . . . ?
Br3 Pd2 N6 C40 75.7(2) . . . . ?
C24 N4 C23 N5 0.6(3) . . . . ?
C33 N4 C23 N5 176.3(2) . . . . ?
C24 N4 C23 Pd2 -179.1(2) . . . . ?
C33 N4 C23 Pd2 -3.4(4) . . . . ?
C25 N5 C23 N4 0.0(3) . . . . ?
C26 N5 C23 N4 176.6(2) . . . . ?
C25 N5 C23 Pd2 179.7(2) . . . . ?
C26 N5 C23 Pd2 -3.6(4) . . . . ?
Br4 Pd2 C23 N4 112.8(3) . . . . ?
Br3 Pd2 C23 N4 -71.5(3) . . . . ?
Br4 Pd2 C23 N5 -66.9(2) . . . . ?
Br3 Pd2 C23 N5 108.8(2) . . . . ?
C23 N4 C24 C25 -1.0(3) . . . . ?
C33 N4 C24 C25 -176.9(3) . . . . ?
N4 C24 C25 N5 1.0(3) . . . . ?
C23 N5 C25 C24 -0.6(3) . . . . ?
C26 N5 C25 C24 -177.4(2) . . . . ?
C23 N5 C26 C27 -116.3(3) . . . . ?
C25 N5 C26 C27 59.9(3) . . . . ?
N5 C26 C27 C32 78.2(3) . . . . ?
N5 C26 C27 C28 -97.4(3) . . . . ?
C32 C27 C28 C29 -2.3(4) . . . . ?
C26 C27 C28 C29 173.3(3) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 C31 1.8(4) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C28 C27 C32 C31 2.2(4) . . . . ?
C26 C27 C32 C31 -173.4(3) . . . . ?
C30 C31 C32 C27 -0.1(4) . . . . ?
C23 N4 C33 C34 -116.6(3) . . . . ?
C24 N4 C33 C34 58.6(3) . . . . ?
N4 C33 C34 C39 -104.3(3) . . . . ?
N4 C33 C34 C35 73.0(3) . . . . ?
C39 C34 C35 C36 2.0(4) . . . . ?
C33 C34 C35 C36 -175.3(3) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C35 C36 C37 C38 -2.4(5) . . . . ?
C36 C37 C38 C39 3.1(5) . . . . ?
C35 C34 C39 C38 -1.3(4) . . . . ?
C33 C34 C39 C38 176.0(3) . . . . ?
C37 C38 C39 C34 -1.2(5) . . . . ?
C44 N6 C40 C41 1.2(5) . . . . ?
Pd2 N6 C40 C41 -178.5(3) . . . . ?
N6 C40 C41 C42 1.5(5) . . . . ?
C40 C41 C42 C43 -2.8(5) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C40 N6 C44 C43 -2.5(5) . . . . ?
Pd2 N6 C44 C43 177.2(2) . . . . ?
C42 C43 C44 N6 1.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1058582'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 Cl2 N3 Pd'
_chemical_formula_weight         560.82

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.5869(4)
_cell_length_b                   14.0962(5)
_cell_length_c                   15.7142(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.524(2)
_cell_angle_gamma                90.00
_cell_volume                     2523.45(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6464
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.31

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_max          0.29
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19638
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.55
_reflns_number_total             5785
_reflns_number_gt                4769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+1.6185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5785
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.829898(14) 0.784847(12) 0.070669(11) 0.01410(6) Uani 1 1 d . . .
Cl1 Cl 0.96507(5) 0.70768(5) 0.17325(4) 0.02577(14) Uani 1 1 d . . .
Cl2 Cl 0.69595(5) 0.85718(4) -0.03599(4) 0.02045(13) Uani 1 1 d . . .
N1 N 0.65963(17) 0.65615(14) 0.13810(13) 0.0189(4) Uani 1 1 d . . .
N2 N 0.65544(17) 0.79819(14) 0.18770(13) 0.0191(4) Uani 1 1 d . . .
N3 N 0.96647(16) 0.83809(13) 0.01411(12) 0.0149(4) Uani 1 1 d . . .
C1 C 0.7055(2) 0.74388(17) 0.13280(15) 0.0165(5) Uani 1 1 d . . .
C2 C 0.5798(2) 0.7444(2) 0.22698(17) 0.0263(6) Uani 1 1 d . . .
H2 H 0.5347 0.7661 0.2679 0.032 Uiso 1 1 calc R . .
C3 C 0.5825(2) 0.65566(19) 0.19608(16) 0.0256(6) Uani 1 1 d . . .
H3 H 0.5398 0.6026 0.2111 0.031 Uiso 1 1 calc R . .
C4 C 0.6893(2) 0.57265(17) 0.09307(15) 0.0187(5) Uani 1 1 d . . .
C5 C 0.7607(2) 0.50389(18) 0.14021(16) 0.0240(6) Uani 1 1 d . . .
C6 C 0.7870(2) 0.42369(18) 0.09619(18) 0.0273(6) Uani 1 1 d . . .
H6 H 0.8358 0.3763 0.1271 0.033 Uiso 1 1 calc R . .
C7 C 0.7443(2) 0.41027(18) 0.00824(17) 0.0248(6) Uani 1 1 d . . .
C8 C 0.6724(2) 0.47949(18) -0.03529(16) 0.0217(5) Uani 1 1 d . . .
H8 H 0.6426 0.4709 -0.0952 0.026 Uiso 1 1 calc R . .
C9 C 0.6416(2) 0.56151(17) 0.00500(15) 0.0178(5) Uani 1 1 d . . .
C10 C 0.8055(3) 0.5134(2) 0.23611(17) 0.0371(7) Uani 1 1 d . . .
H10A H 0.7487 0.4852 0.2679 0.056 Uiso 1 1 calc R . .
H10B H 0.8158 0.5807 0.2512 0.056 Uiso 1 1 calc R . .
H10C H 0.8809 0.4806 0.2515 0.056 Uiso 1 1 calc R . .
C11 C 0.7740(3) 0.3216(2) -0.0365(2) 0.0391(7) Uani 1 1 d . . .
H11A H 0.7089 0.3054 -0.0833 0.059 Uiso 1 1 calc R . .
H11B H 0.7873 0.2693 0.0053 0.059 Uiso 1 1 calc R . .
H11C H 0.8453 0.3322 -0.0605 0.059 Uiso 1 1 calc R . .
C12 C 0.5592(2) 0.63300(18) -0.04515(16) 0.0236(5) Uani 1 1 d . . .
H12A H 0.6048 0.6839 -0.0657 0.035 Uiso 1 1 calc R . .
H12B H 0.5087 0.6598 -0.0076 0.035 Uiso 1 1 calc R . .
H12C H 0.5105 0.6018 -0.0948 0.035 Uiso 1 1 calc R . .
C13 C 0.6672(2) 0.90055(17) 0.19722(15) 0.0180(5) Uani 1 1 d . . .
C14 C 0.7614(2) 0.93872(17) 0.25501(15) 0.0185(5) Uani 1 1 d . . .
C15 C 0.7709(2) 1.03761(17) 0.25887(15) 0.0198(5) Uani 1 1 d . . .
H15 H 0.8351 1.0654 0.2969 0.024 Uiso 1 1 calc R . .
C16 C 0.6891(2) 1.09664(17) 0.20874(15) 0.0195(5) Uani 1 1 d . . .
C17 C 0.5929(2) 1.05512(18) 0.15533(16) 0.0206(5) Uani 1 1 d . . .
H17 H 0.5346 1.0948 0.1229 0.025 Uiso 1 1 calc R . .
C18 C 0.5801(2) 0.95676(18) 0.14832(16) 0.0203(5) Uani 1 1 d . . .
C19 C 0.8473(2) 0.87742(18) 0.31413(17) 0.0267(6) Uani 1 1 d . . .
H19A H 0.8070 0.8459 0.3561 0.040 Uiso 1 1 calc R . .
H19B H 0.9111 0.9169 0.3450 0.040 Uiso 1 1 calc R . .
H19C H 0.8796 0.8295 0.2799 0.040 Uiso 1 1 calc R . .
C20 C 0.7048(2) 1.20305(17) 0.21111(18) 0.0266(6) Uani 1 1 d . . .
H20A H 0.6710 1.2295 0.2588 0.040 Uiso 1 1 calc R . .
H20B H 0.6650 1.2304 0.1562 0.040 Uiso 1 1 calc R . .
H20C H 0.7887 1.2183 0.2199 0.040 Uiso 1 1 calc R . .
C21 C 0.4749(2) 0.9134(2) 0.09043(17) 0.0277(6) Uani 1 1 d . . .
H21A H 0.5014 0.8667 0.0520 0.042 Uiso 1 1 calc R . .
H21B H 0.4300 0.9633 0.0556 0.042 Uiso 1 1 calc R . .
H21C H 0.4250 0.8822 0.1261 0.042 Uiso 1 1 calc R . .
C22 C 1.05410(19) 0.88360(16) 0.06610(15) 0.0157(5) Uani 1 1 d . . .
H22 H 1.0566 0.8820 0.1268 0.019 Uiso 1 1 calc R . .
C23 C 1.14041(19) 0.93241(17) 0.03471(15) 0.0181(5) Uani 1 1 d . . .
H23 H 1.1998 0.9654 0.0732 0.022 Uiso 1 1 calc R . .
C24 C 1.1397(2) 0.93290(17) -0.05330(15) 0.0182(5) Uani 1 1 d . . .
H24 H 1.1983 0.9661 -0.0764 0.022 Uiso 1 1 calc R . .
C25 C 1.0518(2) 0.88396(17) -0.10709(15) 0.0190(5) Uani 1 1 d . . .
H25 H 1.0505 0.8814 -0.1677 0.023 Uiso 1 1 calc R . .
C26 C 0.9660(2) 0.83880(16) -0.07146(15) 0.0172(5) Uani 1 1 d . . .
H26 H 0.9044 0.8071 -0.1089 0.021 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.969(2) . ?
Pd1 N3 2.0907(19) . ?
Pd1 Cl2 2.3037(6) . ?
Pd1 Cl1 2.3049(6) . ?
N1 C1 1.355(3) . ?
N1 C3 1.388(3) . ?
N1 C4 1.447(3) . ?
N2 C1 1.360(3) . ?
N2 C2 1.386(3) . ?
N2 C13 1.454(3) . ?
N3 C26 1.344(3) . ?
N3 C22 1.344(3) . ?
C2 C3 1.344(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.388(4) . ?
C5 C10 1.507(3) . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 C11 1.505(4) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.508(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.394(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.504(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 C20 1.511(3) . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.510(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 174.47(8) . . ?
C1 Pd1 Cl2 91.93(7) . . ?
N3 Pd1 Cl2 89.63(5) . . ?
C1 Pd1 Cl1 88.86(7) . . ?
N3 Pd1 Cl1 89.79(5) . . ?
Cl2 Pd1 Cl1 177.60(2) . . ?
C1 N1 C3 110.6(2) . . ?
C1 N1 C4 125.6(2) . . ?
C3 N1 C4 123.8(2) . . ?
C1 N2 C2 110.6(2) . . ?
C1 N2 C13 125.5(2) . . ?
C2 N2 C13 123.5(2) . . ?
C26 N3 C22 117.98(19) . . ?
C26 N3 Pd1 124.27(15) . . ?
C22 N3 Pd1 117.34(15) . . ?
N1 C1 N2 104.91(19) . . ?
N1 C1 Pd1 128.99(17) . . ?
N2 C1 Pd1 125.80(17) . . ?
C3 C2 N2 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C2 C3 N1 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C5 C4 C9 122.3(2) . . ?
C5 C4 N1 118.4(2) . . ?
C9 C4 N1 119.2(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 120.3(2) . . ?
C4 C5 C10 122.1(2) . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C11 121.7(2) . . ?
C6 C7 C11 120.4(2) . . ?
C7 C8 C9 122.8(2) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C12 120.4(2) . . ?
C4 C9 C12 122.6(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.7(2) . . ?
C14 C13 N2 119.8(2) . . ?
C18 C13 N2 117.5(2) . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 C19 122.1(2) . . ?
C15 C14 C19 120.5(2) . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 C20 120.9(2) . . ?
C17 C16 C20 120.7(2) . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.7(2) . . ?
C17 C18 C21 120.7(2) . . ?
C13 C18 C21 121.6(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 122.5(2) . . ?
N3 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 119.3(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N3 C26 C25 122.5(2) . . ?
N3 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl2 Pd1 N3 C26 -42.77(18) . . . . ?
Cl1 Pd1 N3 C26 134.91(18) . . . . ?
Cl2 Pd1 N3 C22 129.72(16) . . . . ?
Cl1 Pd1 N3 C22 -52.60(16) . . . . ?
C3 N1 C1 N2 -0.4(3) . . . . ?
C4 N1 C1 N2 -178.0(2) . . . . ?
C3 N1 C1 Pd1 173.48(17) . . . . ?
C4 N1 C1 Pd1 -4.1(3) . . . . ?
C2 N2 C1 N1 0.3(3) . . . . ?
C13 N2 C1 N1 -172.7(2) . . . . ?
C2 N2 C1 Pd1 -173.81(17) . . . . ?
C13 N2 C1 Pd1 13.1(3) . . . . ?
Cl2 Pd1 C1 N1 105.5(2) . . . . ?
Cl1 Pd1 C1 N1 -72.2(2) . . . . ?
Cl2 Pd1 C1 N2 -81.8(2) . . . . ?
Cl1 Pd1 C1 N2 100.5(2) . . . . ?
C1 N2 C2 C3 -0.1(3) . . . . ?
C13 N2 C2 C3 173.1(2) . . . . ?
N2 C2 C3 N1 -0.1(3) . . . . ?
C1 N1 C3 C2 0.4(3) . . . . ?
C4 N1 C3 C2 177.9(2) . . . . ?
C1 N1 C4 C5 105.3(3) . . . . ?
C3 N1 C4 C5 -72.0(3) . . . . ?
C1 N1 C4 C9 -77.5(3) . . . . ?
C3 N1 C4 C9 105.3(3) . . . . ?
C9 C4 C5 C6 2.0(4) . . . . ?
N1 C4 C5 C6 179.2(2) . . . . ?
C9 C4 C5 C10 -176.0(2) . . . . ?
N1 C4 C5 C10 1.1(4) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C10 C5 C6 C7 177.7(2) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C5 C6 C7 C11 -179.3(3) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C11 C7 C8 C9 178.7(2) . . . . ?
C7 C8 C9 C4 1.4(4) . . . . ?
C7 C8 C9 C12 -177.8(2) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
N1 C4 C9 C8 -179.6(2) . . . . ?
C5 C4 C9 C12 176.6(2) . . . . ?
N1 C4 C9 C12 -0.5(3) . . . . ?
C1 N2 C13 C14 -87.4(3) . . . . ?
C2 N2 C13 C14 100.4(3) . . . . ?
C1 N2 C13 C18 94.0(3) . . . . ?
C2 N2 C13 C18 -78.2(3) . . . . ?
C18 C13 C14 C15 -4.0(4) . . . . ?
N2 C13 C14 C15 177.4(2) . . . . ?
C18 C13 C14 C19 173.3(2) . . . . ?
N2 C13 C14 C19 -5.2(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C19 C14 C15 C16 -176.2(2) . . . . ?
C14 C15 C16 C17 2.2(4) . . . . ?
C14 C15 C16 C20 -177.0(2) . . . . ?
C15 C16 C17 C18 -2.9(4) . . . . ?
C20 C16 C17 C18 176.2(2) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C16 C17 C18 C21 179.7(2) . . . . ?
C14 C13 C18 C17 3.3(4) . . . . ?
N2 C13 C18 C17 -178.1(2) . . . . ?
C14 C13 C18 C21 -176.1(2) . . . . ?
N2 C13 C18 C21 2.5(3) . . . . ?
C26 N3 C22 C23 1.8(3) . . . . ?
Pd1 N3 C22 C23 -171.18(18) . . . . ?
N3 C22 C23 C24 -1.9(4) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C22 N3 C26 C25 0.2(3) . . . . ?
Pd1 N3 C26 C25 172.66(17) . . . . ?
C24 C25 C26 N3 -2.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_6b.DCM
_database_code_depnum_ccdc_archive 'CCDC 1058583'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 Cl2 N3 Pt, C H2 Cl2 '
_chemical_formula_sum            'C27 H31 Cl4 N3 Pt'
_chemical_formula_weight         734.44

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.5349(5)
_cell_length_b                   11.8855(4)
_cell_length_c                   14.5488(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.162(2)
_cell_angle_gamma                90.00
_cell_volume                     2858.62(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.60

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.35
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    5.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21161
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.62
_reflns_number_total             6628
_reflns_number_gt                5730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6628
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.814341(10) 0.977556(14) 0.190838(10) 0.01093(8) Uani 1 1 d . . .
Cl1 Cl 0.73625(7) 1.12375(10) 0.24369(7) 0.0172(2) Uani 1 1 d . . .
Cl2 Cl 0.89446(7) 0.83274(10) 0.14068(7) 0.0175(2) Uani 1 1 d . . .
Cl3 Cl 0.44723(10) 0.72388(15) 0.46169(11) 0.0442(4) Uani 1 1 d . . .
Cl4 Cl 0.59596(12) 0.59266(16) 0.46800(16) 0.0623(5) Uani 1 1 d . . .
N1 N 0.7383(2) 0.8643(4) 0.3505(2) 0.0167(8) Uani 1 1 d . . .
N2 N 0.8670(2) 0.8729(3) 0.3706(3) 0.0147(8) Uani 1 1 d . . .
N3 N 0.8204(2) 1.0560(3) 0.0610(3) 0.0140(8) Uani 1 1 d . . .
C1 C 0.8064(3) 0.9020(4) 0.3109(3) 0.0126(9) Uani 1 1 d . . .
C2 C 0.7553(3) 0.8127(4) 0.4332(3) 0.0227(11) Uani 1 1 d . . .
H2 H 0.7175 0.7793 0.4732 0.027 Uiso 1 1 calc R . .
C3 C 0.8359(3) 0.8188(4) 0.4463(3) 0.0195(10) Uani 1 1 d . . .
H3 H 0.8660 0.7912 0.4979 0.023 Uiso 1 1 calc R . .
C4 C 0.9531(3) 0.8899(4) 0.3610(3) 0.0144(9) Uani 1 1 d . . .
C5 C 1.0005(3) 0.7944(4) 0.3479(3) 0.0158(9) Uani 1 1 d . . .
C6 C 1.0840(3) 0.8102(4) 0.3438(3) 0.0165(9) Uani 1 1 d . . .
H6 H 1.1179 0.7468 0.3348 0.020 Uiso 1 1 calc R . .
C7 C 1.1188(3) 0.9160(4) 0.3524(3) 0.0185(10) Uani 1 1 d . . .
C8 C 1.0685(3) 1.0079(4) 0.3654(3) 0.0170(10) Uani 1 1 d . . .
H8 H 1.0918 1.0807 0.3707 0.020 Uiso 1 1 calc R . .
C9 C 0.9851(3) 0.9969(4) 0.3709(3) 0.0152(9) Uani 1 1 d . . .
C10 C 0.9653(3) 0.6788(4) 0.3394(3) 0.0213(10) Uani 1 1 d . . .
H10A H 0.9482 0.6528 0.3999 0.032 Uiso 1 1 calc R . .
H10B H 1.0062 0.6273 0.3156 0.032 Uiso 1 1 calc R . .
H10C H 0.9185 0.6806 0.2970 0.032 Uiso 1 1 calc R . .
C11 C 1.2099(3) 0.9304(5) 0.3490(4) 0.0268(11) Uani 1 1 d . . .
H11A H 1.2359 0.8563 0.3494 0.040 Uiso 1 1 calc R . .
H11B H 1.2288 0.9736 0.4026 0.040 Uiso 1 1 calc R . .
H11C H 1.2238 0.9707 0.2927 0.040 Uiso 1 1 calc R . .
C12 C 0.9337(3) 1.0991(4) 0.3891(3) 0.0196(10) Uani 1 1 d . . .
H12A H 0.8994 1.1151 0.3349 0.029 Uiso 1 1 calc R . .
H12B H 0.9688 1.1639 0.4020 0.029 Uiso 1 1 calc R . .
H12C H 0.8996 1.0848 0.4421 0.029 Uiso 1 1 calc R . .
C13 C 0.6564(3) 0.8728(4) 0.3142(3) 0.0182(10) Uani 1 1 d . . .
C14 C 0.6036(3) 0.9463(5) 0.3560(4) 0.0233(11) Uani 1 1 d . . .
C15 C 0.5243(3) 0.9491(5) 0.3236(4) 0.0294(12) Uani 1 1 d . . .
H15 H 0.4874 0.9995 0.3513 0.035 Uiso 1 1 calc R . .
C16 C 0.4967(3) 0.8805(6) 0.2517(4) 0.0320(13) Uani 1 1 d . . .
C17 C 0.5512(3) 0.8081(5) 0.2112(4) 0.0289(12) Uani 1 1 d . . .
H17 H 0.5335 0.7623 0.1612 0.035 Uiso 1 1 calc R . .
C18 C 0.6321(3) 0.8007(5) 0.2422(3) 0.0224(11) Uani 1 1 d . . .
C19 C 0.6885(3) 0.7161(5) 0.2014(4) 0.0313(13) Uani 1 1 d . . .
H19A H 0.7308 0.7554 0.1678 0.047 Uiso 1 1 calc R . .
H19B H 0.6582 0.6668 0.1592 0.047 Uiso 1 1 calc R . .
H19C H 0.7134 0.6709 0.2507 0.047 Uiso 1 1 calc R . .
C20 C 0.4080(4) 0.8790(7) 0.2183(5) 0.0488(18) Uani 1 1 d . . .
H20A H 0.3829 0.8078 0.2361 0.073 Uiso 1 1 calc R . .
H20B H 0.4056 0.8866 0.1512 0.073 Uiso 1 1 calc R . .
H20C H 0.3790 0.9418 0.2462 0.073 Uiso 1 1 calc R . .
C21 C 0.6296(4) 1.0212(5) 0.4346(4) 0.0322(14) Uani 1 1 d . . .
H21A H 0.5903 1.0822 0.4413 0.048 Uiso 1 1 calc R . .
H21B H 0.6829 1.0531 0.4222 0.048 Uiso 1 1 calc R . .
H21C H 0.6325 0.9770 0.4914 0.048 Uiso 1 1 calc R . .
C22 C 0.7564(3) 1.1147(4) 0.0267(3) 0.0185(10) Uani 1 1 d . . .
H22 H 0.7087 1.1195 0.0618 0.022 Uiso 1 1 calc R . .
C23 C 0.7582(3) 1.1678(4) -0.0572(3) 0.0204(10) Uani 1 1 d . . .
H23 H 0.7124 1.2090 -0.0790 0.024 Uiso 1 1 calc R . .
C24 C 0.8268(3) 1.1609(4) -0.1099(3) 0.0185(10) Uani 1 1 d . . .
H24 H 0.8290 1.1971 -0.1680 0.022 Uiso 1 1 calc R . .
C25 C 0.8921(3) 1.0999(4) -0.0757(3) 0.0210(10) Uani 1 1 d . . .
H25 H 0.9398 1.0928 -0.1106 0.025 Uiso 1 1 calc R . .
C26 C 0.8871(3) 1.0493(4) 0.0100(3) 0.0170(10) Uani 1 1 d . . .
H26 H 0.9324 1.0086 0.0335 0.020 Uiso 1 1 calc R . .
C27 C 0.5088(5) 0.6261(6) 0.4046(5) 0.0522(19) Uani 1 1 d . . .
H27A H 0.4774 0.5565 0.3927 0.063 Uiso 1 1 calc R . .
H27B H 0.5243 0.6577 0.3446 0.063 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.971(4) . ?
Pt1 N3 2.111(4) . ?
Pt1 Cl2 2.2999(11) . ?
Pt1 Cl1 2.3061(11) . ?
Cl3 C27 1.764(7) . ?
Cl4 C27 1.741(8) . ?
N1 C1 1.352(6) . ?
N1 C2 1.374(6) . ?
N1 C13 1.447(6) . ?
N2 C1 1.356(6) . ?
N2 C3 1.383(6) . ?
N2 C4 1.448(6) . ?
N3 C26 1.343(6) . ?
N3 C22 1.355(6) . ?
C2 C3 1.345(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.384(7) . ?
C4 C5 1.394(6) . ?
C5 C6 1.395(7) . ?
C5 C10 1.496(7) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(7) . ?
C7 C11 1.518(7) . ?
C8 C9 1.389(7) . ?
C8 H8 0.9500 . ?
C9 C12 1.508(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.385(7) . ?
C13 C18 1.406(7) . ?
C14 C15 1.385(8) . ?
C14 C21 1.505(8) . ?
C15 C16 1.397(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(9) . ?
C16 C20 1.535(8) . ?
C17 C18 1.405(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.503(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 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
C1 Pt1 N3 178.58(16) . . ?
C1 Pt1 Cl2 89.37(13) . . ?
N3 Pt1 Cl2 90.48(11) . . ?
C1 Pt1 Cl1 90.02(13) . . ?
N3 Pt1 Cl1 90.16(11) . . ?
Cl2 Pt1 Cl1 178.67(4) . . ?
C1 N1 C2 111.3(4) . . ?
C1 N1 C13 127.1(4) . . ?
C2 N1 C13 121.6(4) . . ?
C1 N2 C3 110.3(4) . . ?
C1 N2 C4 128.2(4) . . ?
C3 N2 C4 121.5(4) . . ?
C26 N3 C22 118.1(4) . . ?
C26 N3 Pt1 121.5(3) . . ?
C22 N3 Pt1 120.4(3) . . ?
N1 C1 N2 104.7(4) . . ?
N1 C1 Pt1 126.8(3) . . ?
N2 C1 Pt1 128.4(3) . . ?
C3 C2 N1 106.5(4) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 123.2(4) . . ?
C9 C4 N2 119.5(4) . . ?
C5 C4 N2 117.2(4) . . ?
C4 C5 C6 117.1(4) . . ?
C4 C5 C10 122.7(4) . . ?
C6 C5 C10 120.2(4) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 C11 120.7(5) . . ?
C8 C7 C11 120.9(5) . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C8 117.2(5) . . ?
C4 C9 C12 122.9(4) . . ?
C8 C9 C12 119.8(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.6(5) . . ?
C14 C13 N1 118.5(4) . . ?
C18 C13 N1 118.8(4) . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 C21 122.3(5) . . ?
C15 C14 C21 119.9(5) . . ?
C14 C15 C16 122.2(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 C20 118.9(6) . . ?
C15 C16 C20 122.6(6) . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.2(5) . . ?
C17 C18 C19 120.7(5) . . ?
C13 C18 C19 122.1(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 122.2(4) . . ?
N3 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N3 C26 C25 122.3(4) . . ?
N3 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
Cl4 C27 Cl3 112.4(4) . . ?
Cl4 C27 H27A 109.1 . . ?
Cl3 C27 H27A 109.1 . . ?
Cl4 C27 H27B 109.1 . . ?
Cl3 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl2 Pt1 N3 C26 -33.9(4) . . . . ?
Cl1 Pt1 N3 C26 145.0(4) . . . . ?
Cl2 Pt1 N3 C22 146.1(4) . . . . ?
Cl1 Pt1 N3 C22 -35.1(4) . . . . ?
C2 N1 C1 N2 0.0(5) . . . . ?
C13 N1 C1 N2 -179.2(4) . . . . ?
C2 N1 C1 Pt1 178.2(4) . . . . ?
C13 N1 C1 Pt1 -1.0(7) . . . . ?
C3 N2 C1 N1 -0.5(5) . . . . ?
C4 N2 C1 N1 177.9(4) . . . . ?
C3 N2 C1 Pt1 -178.6(3) . . . . ?
C4 N2 C1 Pt1 -0.2(7) . . . . ?
Cl2 Pt1 C1 N1 -118.7(4) . . . . ?
Cl1 Pt1 C1 N1 62.5(4) . . . . ?
Cl2 Pt1 C1 N2 59.0(4) . . . . ?
Cl1 Pt1 C1 N2 -119.8(4) . . . . ?
C1 N1 C2 C3 0.5(6) . . . . ?
C13 N1 C2 C3 179.7(4) . . . . ?
N1 C2 C3 N2 -0.8(6) . . . . ?
C1 N2 C3 C2 0.8(6) . . . . ?
C4 N2 C3 C2 -177.7(4) . . . . ?
C1 N2 C4 C9 73.3(6) . . . . ?
C3 N2 C4 C9 -108.4(5) . . . . ?
C1 N2 C4 C5 -110.7(5) . . . . ?
C3 N2 C4 C5 67.5(6) . . . . ?
C9 C4 C5 C6 -0.8(6) . . . . ?
N2 C4 C5 C6 -176.6(4) . . . . ?
C9 C4 C5 C10 178.7(4) . . . . ?
N2 C4 C5 C10 2.9(6) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C10 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C11 179.1(4) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C11 C7 C8 C9 -178.6(5) . . . . ?
C5 C4 C9 C8 1.3(7) . . . . ?
N2 C4 C9 C8 177.0(4) . . . . ?
C5 C4 C9 C12 -177.3(4) . . . . ?
N2 C4 C9 C12 -1.6(7) . . . . ?
C7 C8 C9 C4 -1.3(7) . . . . ?
C7 C8 C9 C12 177.4(4) . . . . ?
C1 N1 C13 C14 -109.0(6) . . . . ?
C2 N1 C13 C14 71.9(6) . . . . ?
C1 N1 C13 C18 75.2(6) . . . . ?
C2 N1 C13 C18 -103.9(5) . . . . ?
C18 C13 C14 C15 -1.0(8) . . . . ?
N1 C13 C14 C15 -176.6(5) . . . . ?
C18 C13 C14 C21 178.5(5) . . . . ?
N1 C13 C14 C21 2.9(8) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C21 C14 C15 C16 -179.2(5) . . . . ?
C14 C15 C16 C17 -0.6(9) . . . . ?
C14 C15 C16 C20 177.1(6) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
C20 C16 C17 C18 -176.3(5) . . . . ?
C16 C17 C18 C13 -2.1(8) . . . . ?
C16 C17 C18 C19 175.8(5) . . . . ?
C14 C13 C18 C17 1.9(7) . . . . ?
N1 C13 C18 C17 177.5(4) . . . . ?
C14 C13 C18 C19 -176.0(5) . . . . ?
N1 C13 C18 C19 -0.4(7) . . . . ?
C26 N3 C22 C23 -0.6(7) . . . . ?
Pt1 N3 C22 C23 179.5(4) . . . . ?
N3 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C22 N3 C26 C25 -0.2(7) . . . . ?
Pt1 N3 C26 C25 179.7(4) . . . . ?
C24 C25 C26 N3 0.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.991
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.445
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1058584'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 Cl2 N3 Pt'
_chemical_formula_sum            'C22 H21 Cl2 N3 Pt'
_chemical_formula_weight         593.41

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.0255(9)
_cell_length_b                   25.338(2)
_cell_length_c                   10.5412(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.716(6)
_cell_angle_gamma                90.00
_cell_volume                     2072.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.62

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.019
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    7.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24088
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.65
_reflns_number_total             4817
_reflns_number_gt                4604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.843
_refine_ls_restrained_S_all      1.843
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.595321(13) 0.353646(4) 0.913518(11) 0.00920(4) Uani 1 1 d . . .
Cl1 Cl 0.70818(10) 0.43095(3) 0.88285(8) 0.01513(15) Uani 1 1 d . . .
Cl2 Cl 0.49162(9) 0.27564(3) 0.95100(8) 0.01633(15) Uani 1 1 d . . .
N1 N 0.2297(3) 0.38367(10) 0.8043(3) 0.0116(5) Uani 1 1 d . . .
N2 N 0.4003(3) 0.42686(9) 1.0009(3) 0.0113(5) Uani 1 1 d . . .
N3 N 0.7980(3) 0.31271(10) 0.9179(3) 0.0121(5) Uani 1 1 d . . .
C1 C 0.3990(4) 0.39098(11) 0.9046(3) 0.0106(6) Uani 1 1 d . . .
C2 C 0.2343(4) 0.44106(12) 0.9616(3) 0.0140(6) Uani 1 1 d . . .
H2 H 0.2020 0.4651 1.0123 0.017 Uiso 1 1 calc R . .
C3 C 0.1279(4) 0.41432(11) 0.8383(3) 0.0138(6) Uani 1 1 d . . .
H3 H 0.0056 0.4161 0.7844 0.017 Uiso 1 1 calc R . .
C4 C 0.1622(4) 0.35102(12) 0.6693(3) 0.0147(6) Uani 1 1 d . . .
H4A H 0.0466 0.3375 0.6418 0.018 Uiso 1 1 calc R . .
H4B H 0.2389 0.3203 0.6901 0.018 Uiso 1 1 calc R . .
C5 C 0.1495(4) 0.38182(12) 0.5407(3) 0.0132(6) Uani 1 1 d . . .
C6 C 0.0315(4) 0.42296(12) 0.4775(3) 0.0169(6) Uani 1 1 d . . .
H6 H -0.0396 0.4321 0.5164 0.020 Uiso 1 1 calc R . .
C7 C 0.0168(4) 0.45073(13) 0.3579(3) 0.0199(7) Uani 1 1 d . . .
H7 H -0.0629 0.4791 0.3167 0.024 Uiso 1 1 calc R . .
C8 C 0.1172(4) 0.43738(14) 0.2988(4) 0.0233(7) Uani 1 1 d . . .
H8 H 0.1054 0.4558 0.2156 0.028 Uiso 1 1 calc R . .
C9 C 0.2359(4) 0.39670(14) 0.3624(4) 0.0236(8) Uani 1 1 d . . .
H9 H 0.3066 0.3876 0.3231 0.028 Uiso 1 1 calc R . .
C10 C 0.2523(4) 0.36928(13) 0.4823(4) 0.0187(7) Uani 1 1 d . . .
H10 H 0.3346 0.3417 0.5250 0.022 Uiso 1 1 calc R . .
C11 C 0.5560(4) 0.44872(11) 1.1295(3) 0.0126(6) Uani 1 1 d . . .
H11A H 0.5432 0.4875 1.1309 0.015 Uiso 1 1 calc R . .
H11B H 0.6566 0.4416 1.1184 0.015 Uiso 1 1 calc R . .
C12 C 0.5908(4) 0.42624(11) 1.2752(3) 0.0106(6) Uani 1 1 d . . .
C13 C 0.6085(4) 0.46043(12) 1.3854(3) 0.0126(6) Uani 1 1 d . . .
H13 H 0.5926 0.4973 1.3670 0.015 Uiso 1 1 calc R . .
C14 C 0.6496(4) 0.44039(13) 1.5230(3) 0.0154(6) Uani 1 1 d . . .
H14 H 0.6614 0.4636 1.5984 0.018 Uiso 1 1 calc R . .
C15 C 0.6733(4) 0.38644(12) 1.5494(3) 0.0147(6) Uani 1 1 d . . .
H15 H 0.7019 0.3728 1.6432 0.018 Uiso 1 1 calc R . .
C16 C 0.6552(4) 0.35220(12) 1.4383(4) 0.0179(7) Uani 1 1 d . . .
H16 H 0.6712 0.3153 1.4565 0.022 Uiso 1 1 calc R . .
C17 C 0.6138(4) 0.37204(12) 1.3020(3) 0.0151(6) Uani 1 1 d . . .
H17 H 0.6010 0.3488 1.2264 0.018 Uiso 1 1 calc R . .
C18 C 0.9639(4) 0.32595(13) 1.0120(3) 0.0184(7) Uani 1 1 d . . .
H18 H 0.9889 0.3532 1.0819 0.022 Uiso 1 1 calc R . .
C19 C 1.0984(4) 0.30104(14) 1.0095(4) 0.0260(8) Uani 1 1 d . . .
H19 H 1.2141 0.3109 1.0776 0.031 Uiso 1 1 calc R . .
C20 C 1.0639(4) 0.26187(13) 0.9080(4) 0.0255(8) Uani 1 1 d . . .
H20 H 1.1550 0.2448 0.9037 0.031 Uiso 1 1 calc R . .
C21 C 0.8947(4) 0.24769(13) 0.8124(4) 0.0226(7) Uani 1 1 d . . .
H21 H 0.8676 0.2206 0.7416 0.027 Uiso 1 1 calc R . .
C22 C 0.7658(4) 0.27342(12) 0.8210(3) 0.0165(6) Uani 1 1 d . . .
H22 H 0.6497 0.2631 0.7561 0.020 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.968(3) . ?
Pt1 N3 2.083(2) . ?
Pt1 Cl1 2.3053(7) . ?
Pt1 Cl2 2.3057(7) . ?
N1 C1 1.355(4) . ?
N1 C3 1.383(4) . ?
N1 C4 1.482(4) . ?
N2 C1 1.358(4) . ?
N2 C2 1.383(4) . ?
N2 C11 1.474(4) . ?
N3 C22 1.347(4) . ?
N3 C18 1.350(4) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.517(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.388(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N3 178.32(11) . . ?
C1 Pt1 Cl1 92.09(8) . . ?
N3 Pt1 Cl1 88.87(7) . . ?
C1 Pt1 Cl2 89.18(8) . . ?
N3 Pt1 Cl2 89.89(7) . . ?
Cl1 Pt1 Cl2 178.04(3) . . ?
C1 N1 C3 110.8(2) . . ?
C1 N1 C4 124.9(2) . . ?
C3 N1 C4 124.1(2) . . ?
C1 N2 C2 110.9(2) . . ?
C1 N2 C11 125.4(2) . . ?
C2 N2 C11 123.7(2) . . ?
C22 N3 C18 118.0(3) . . ?
C22 N3 Pt1 120.3(2) . . ?
C18 N3 Pt1 121.7(2) . . ?
N1 C1 N2 104.5(2) . . ?
N1 C1 Pt1 126.9(2) . . ?
N2 C1 Pt1 128.5(2) . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C2 C3 N1 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
N1 C4 C5 112.2(2) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C10 C5 C6 118.7(3) . . ?
C10 C5 C4 121.1(3) . . ?
C6 C5 C4 120.2(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N2 C11 C12 113.5(2) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 120.1(3) . . ?
C13 C12 C11 119.3(3) . . ?
C17 C12 C11 120.5(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
N3 C18 C19 122.0(3) . . ?
N3 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N3 C22 C21 122.5(3) . . ?
N3 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag








Cl1 Pt1 N3 C22 -123.1(2) . . . . ?
Cl2 Pt1 N3 C22 58.5(2) . . . . ?
Cl1 Pt1 N3 C18 53.9(2) . . . . ?
Cl2 Pt1 N3 C18 -124.6(2) . . . . ?
C3 N1 C1 N2 -0.3(3) . . . . ?
C4 N1 C1 N2 174.7(2) . . . . ?
C3 N1 C1 Pt1 176.0(2) . . . . ?
C4 N1 C1 Pt1 -9.0(4) . . . . ?
C2 N2 C1 N1 0.7(3) . . . . ?
C11 N2 C1 N1 -178.7(2) . . . . ?
C2 N2 C1 Pt1 -175.5(2) . . . . ?
C11 N2 C1 Pt1 5.2(4) . . . . ?
Cl1 Pt1 C1 N1 119.0(2) . . . . ?
Cl2 Pt1 C1 N1 -62.5(2) . . . . ?
Cl1 Pt1 C1 N2 -65.6(3) . . . . ?
Cl2 Pt1 C1 N2 112.9(3) . . . . ?
C1 N2 C2 C3 -0.8(3) . . . . ?
C11 N2 C2 C3 178.5(3) . . . . ?
N2 C2 C3 N1 0.6(3) . . . . ?
C1 N1 C3 C2 -0.2(3) . . . . ?
C4 N1 C3 C2 -175.3(3) . . . . ?
C1 N1 C4 C5 -86.3(3) . . . . ?
C3 N1 C4 C5 88.0(3) . . . . ?
N1 C4 C5 C10 113.8(3) . . . . ?
N1 C4 C5 C6 -67.3(3) . . . . ?
C10 C5 C6 C7 0.2(4) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C5 0.4(5) . . . . ?
C6 C5 C10 C9 -0.9(5) . . . . ?
C4 C5 C10 C9 178.1(3) . . . . ?
C1 N2 C11 C12 -105.0(3) . . . . ?
C2 N2 C11 C12 75.7(3) . . . . ?
N2 C11 C12 C13 -124.8(3) . . . . ?
N2 C11 C12 C17 58.5(4) . . . . ?
C17 C12 C13 C14 0.1(4) . . . . ?
C11 C12 C13 C14 -176.6(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C12 0.3(5) . . . . ?
C13 C12 C17 C16 -0.4(4) . . . . ?
C11 C12 C17 C16 176.3(3) . . . . ?
C22 N3 C18 C19 0.9(5) . . . . ?
Pt1 N3 C18 C19 -176.1(2) . . . . ?
N3 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C18 N3 C22 C21 -1.8(5) . . . . ?
Pt1 N3 C22 C21 175.3(2) . . . . ?
C20 C21 C22 N3 1.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.121


# = = = END

