# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 440/082

data_cad4

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C33 H31 Cl N3 O5 P Pd'
_chemical_formula_weight          722.43

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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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 2(1)/c'

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                    10.5939(6)
_cell_length_b                    24.5212(15)
_cell_length_c                    12.1504(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.004(6)
_cell_angle_gamma                 90.00
_cell_volume                      3144.3(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(1)
#temperature is given in Kelvin#
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'block'
_exptl_crystal_colour             'pale yellow'
_exptl_crystal_size_max           0.47
_exptl_crystal_size_mid           0.46
_exptl_crystal_size_min           0.24
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.526
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1472
_exptl_absorpt_coefficient_mu     0.772
_exptl_absorpt_correction_type    'psi-scan'
_exptl_absorpt_correction_T_min   0.7130
_exptl_absorpt_correction_T_max   0.8364

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius CAD4'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   30
_diffrn_standards_decay_%         0
_diffrn_reflns_number             5821
_diffrn_reflns_av_R_equivalents   0.0314
_diffrn_reflns_av_sigmaI/netI     0.0517
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.10
_diffrn_reflns_theta_max          24.96
_reflns_number_total              5515
_reflns_number_gt                 4080
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'CAD4-PC Version 2.0 (Nonius, 1996)'
_computing_cell_refinement        'CAD4-PC Version 2.0 (Nonius, 1996)'
_computing_data_reduction         'XCAD4B (Harms, 1996)'
_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 F^2^ against ALL reflections.  The weighted R-factor wR 
and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and 
is
 not relevant to the choice of reflections for refinement.  R-factors 
based
 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.5172P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5515
_refine_ls_number_parameters      399
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0656
_refine_ls_R_factor_gt            0.0435
_refine_ls_wR_factor_ref          0.1060
_refine_ls_wR_factor_gt           0.0984
_refine_ls_goodness_of_fit_ref    1.023
_refine_ls_restrained_S_all       1.023
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pd1 Pd 0.45871(3) 0.604066(13) 0.30592(3) 0.03715(11) Uani 1 d . . .
C1 C 0.2905(4) 0.58018(17) 0.3448(4) 0.0419(10) Uani 1 d . . .
C2 C 0.2418(4) 0.5808(2) 0.4465(4) 0.0528(12) Uani 1 d . . .
H2A H 0.2930 0.5932 0.5096 0.063 Uiso 1 calc R . .
C3 C 0.1183(5) 0.5635(2) 0.4577(5) 0.0664(15) Uani 1 d . . .
H3A H 0.0870 0.5628 0.5286 0.080 Uiso 1 calc R . .
C4 C 0.0421(5) 0.5475(2) 0.3668(6) 0.0738(18) Uani 1 d . . .
H4A H -0.0423 0.5360 0.3746 0.089 Uiso 1 calc R . .
C5 C 0.0874(5) 0.5480(2) 0.2637(5) 0.0659(15) Uani 1 d . . .
H5A H 0.0337 0.5373 0.2007 0.079 Uiso 1 calc R . .
C6 C 0.2102(4) 0.56390(18) 0.2518(4) 0.0501(12) Uani 1 d . . .
C7 C 0.2687(5) 0.5652(2) 0.1444(4) 0.0569(13) Uani 1 d . . .
H7A H 0.2030 0.5723 0.0830 0.068 Uiso 1 calc R . .
H7B H 0.3092 0.5297 0.1310 0.068 Uiso 1 calc R . .
N1 N 0.3656(3) 0.60971(15) 0.1507(3) 0.0477(9) Uani 1 d . . .
C8 C 0.4552(5) 0.6017(3) 0.0639(4) 0.0715(16) Uani 1 d . . .
H8A H 0.4087 0.6040 -0.0093 0.086 Uiso 1 calc R . .
H8B H 0.4952 0.5657 0.0731 0.086 Uiso 1 calc R . .
H8C H 0.5206 0.6301 0.0708 0.086 Uiso 1 calc R . .
C9 C 0.3043(5) 0.6637(2) 0.1329(4) 0.0661(15) Uani 1 d . . .
H9A H 0.2629 0.6656 0.0577 0.079 Uiso 1 calc R . .
H9B H 0.3685 0.6924 0.1432 0.079 Uiso 1 calc R . .
H9C H 0.2409 0.6688 0.1861 0.079 Uiso 1 calc R . .
N2 N 0.5735(3) 0.59197(12) 0.4491(3) 0.0347(8) Uani 1 d . . .
C10 C 0.5499(4) 0.56378(16) 0.5390(3) 0.0414(10) Uani 1 d . . .
H10A H 0.4672 0.5493 0.5429 0.050 Uiso 1 calc R . .
C11 C 0.6383(5) 0.55465(19) 0.6255(4) 0.0499(12) Uani 1 d . . .
H11A H 0.6167 0.5347 0.6883 0.060 Uiso 1 calc R . .
C12 C 0.7585(5) 0.5745(2) 0.6209(4) 0.0558(13) Uani 1 d . . .
H12A H 0.8218 0.5684 0.6799 0.067 Uiso 1 calc R . .
C13 C 0.7857(4) 0.60374(18) 0.5283(4) 0.0439(10) Uani 1 d . . .
H13A H 0.8679 0.6184 0.5232 0.053 Uiso 1 calc R . .
C14 C 0.6928(4) 0.61116(15) 0.4444(3) 0.0337(9) Uani 1 d . . .
C15 C 0.7175(4) 0.63900(17) 0.3383(3) 0.0383(9) Uani 1 d . . .
O1 O 0.6293(3) 0.63814(12) 0.2610(2) 0.0457(7) Uani 1 d . . .
N3 N 0.8288(3) 0.66185(14) 0.3324(3) 0.0418(8) Uani 1 d . . .
P1 P 0.85540(10) 0.69390(5) 0.21981(9) 0.0393(3) Uani 1 d . . .
C16 C 0.8801(4) 0.64941(18) 0.1058(4) 0.0418(10) Uani 1 d . . .
C17 C 0.8265(5) 0.5982(2) 0.0989(4) 0.0616(13) Uani 1 d . . .
H17A H 0.7744 0.5863 0.1540 0.074 Uiso 1 calc R . .
C18 C 0.8482(6) 0.5643(2) 0.0124(5) 0.0688(15) Uani 1 d . . .
H18A H 0.8098 0.5293 0.0075 0.083 Uiso 1 calc R . .
C19 C 0.9239(6) 0.5805(2) -0.0662(4) 0.0697(15) Uani 1 d . . .
H19A H 0.9390 0.5566 -0.1251 0.084 Uiso 1 calc R . .
C20 C 0.9781(6) 0.6307(3) -0.0605(4) 0.0740(17) Uani 1 d . . .
H20A H 1.0306 0.6419 -0.1158 0.089 Uiso 1 calc R . .
C21 C 0.9571(5) 0.6654(2) 0.0253(4) 0.0617(14) Uani 1 d . . .
H21A H 0.9956 0.7004 0.0291 0.074 Uiso 1 calc R . .
C22 C 0.9983(4) 0.73167(18) 0.2536(4) 0.0474(11) Uani 1 d . . .
C23 C 1.0272(5) 0.7773(2) 0.1919(5) 0.0643(14) Uani 1 d . . .
H23A H 0.9686 0.7898 0.1336 0.077 Uiso 1 calc R . .
C24 C 1.1410(7) 0.8044(2) 0.2156(6) 0.085(2) Uani 1 d . . .
H24A H 1.1613 0.8351 0.1729 0.101 Uiso 1 calc R . .
C25 C 1.2239(6) 0.7868(3) 0.3004(7) 0.090(2) Uani 1 d . . .
H25A H 1.3019 0.8054 0.3165 0.108 Uiso 1 calc R . .
C26 C 1.1960(5) 0.7428(3) 0.3621(5) 0.0792(18) Uani 1 d . . .
H26A H 1.2541 0.7315 0.4218 0.095 Uiso 1 calc R . .
C27 C 1.0830(4) 0.7141(2) 0.3387(4) 0.0578(13) Uani 1 d . . .
H27A H 1.0647 0.6830 0.3810 0.069 Uiso 1 calc R . .
C28 C 0.7308(4) 0.74078(18) 0.1765(4) 0.0468(11) Uani 1 d . . .
C29 C 0.6959(5) 0.7786(2) 0.2527(5) 0.0701(16) Uani 1 d . . .
H29A H 0.7432 0.7822 0.3225 0.084 Uiso 1 calc R . .
C30 C 0.5897(7) 0.8118(2) 0.2256(7) 0.090(2) Uani 1 d . . .
H30A H 0.5639 0.8373 0.2779 0.108 Uiso 1 calc R . .
C31 C 0.5237(6) 0.8076(3) 0.1252(7) 0.089(2) Uani 1 d . . .
H31A H 0.4512 0.8298 0.1081 0.107 Uiso 1 calc R . .
C32 C 0.5604(6) 0.7719(3) 0.0491(6) 0.0821(19) Uani 1 d . . .
H32A H 0.5150 0.7701 -0.0218 0.099 Uiso 1 calc R . .
C33 C 0.6647(5) 0.7378(2) 0.0741(5) 0.0635(14) Uani 1 d . . .
H33A H 0.6897 0.7126 0.0207 0.076 Uiso 1 calc R . .
Cl1 Cl 0.69386(15) 0.45912(6) 0.22878(11) 0.0675(4) Uani 1 d . . .
O2 O 0.7017(6) 0.49737(19) 0.3130(4) 0.1173(18) Uani 1 d . . .
O3 O 0.6428(5) 0.41003(17) 0.2611(4) 0.1032(16) Uani 1 d . . .
O4 O 0.8032(8) 0.4493(3) 0.1899(9) 0.243(5) Uani 1 d . . .
O5 O 0.6180(11) 0.4825(3) 0.1447(6) 0.239(5) Uani 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pd1 0.03520(17) 0.03844(18) 0.03768(18) -0.00010(15) 0.00247(12) -0.00307(15)
C1 0.035(2) 0.034(2) 0.057(3) 0.004(2) 0.002(2) -0.0026(18)
C2 0.042(3) 0.049(3) 0.068(3) 0.007(2) 0.012(2) 0.002(2)
C3 0.046(3) 0.059(3) 0.097(4) 0.013(3) 0.021(3) 0.007(3)
C4 0.034(3) 0.058(3) 0.130(6) 0.015(4) 0.015(3) -0.005(2)
C5 0.044(3) 0.048(3) 0.103(5) -0.004(3) -0.015(3) 0.004(2)
C6 0.040(2) 0.037(2) 0.072(3) 0.003(2) -0.002(2) 0.002(2)
C7 0.057(3) 0.050(3) 0.059(3) -0.008(2) -0.018(2) -0.001(2)
N1 0.048(2) 0.051(2) 0.043(2) -0.0031(18) -0.0031(16) -0.0012(19)
C8 0.069(3) 0.100(5) 0.045(3) -0.012(3) 0.002(2) 0.004(3)
C9 0.076(4) 0.058(3) 0.063(3) 0.016(3) -0.003(3) 0.007(3)
N2 0.0377(18) 0.0280(18) 0.0389(19) -0.0016(14) 0.0065(15) 0.0004(14)
C10 0.049(2) 0.032(2) 0.045(3) 0.0029(19) 0.014(2) 0.0033(19)
C11 0.067(3) 0.047(3) 0.037(2) 0.011(2) 0.012(2) 0.011(2)
C12 0.058(3) 0.062(3) 0.045(3) 0.005(2) -0.007(2) 0.015(3)
C13 0.039(2) 0.045(2) 0.047(2) 0.000(2) 0.0016(19) 0.003(2)
C14 0.038(2) 0.032(2) 0.031(2) -0.0002(16) 0.0027(16) 0.0046(17)
C15 0.039(2) 0.036(2) 0.041(2) 0.0019(19) 0.0093(19) -0.0002(18)
O1 0.0404(16) 0.056(2) 0.0412(17) 0.0088(14) 0.0033(14) -0.0062(14)
N3 0.0350(18) 0.045(2) 0.046(2) 0.0022(17) 0.0074(16) -0.0027(16)
P1 0.0363(6) 0.0356(6) 0.0470(6) 0.0016(5) 0.0104(5) -0.0022(5)
C16 0.041(2) 0.041(2) 0.044(2) 0.002(2) 0.0026(19) 0.004(2)
C17 0.067(3) 0.055(3) 0.066(3) -0.002(3) 0.020(3) -0.006(3)
C18 0.088(4) 0.054(3) 0.065(4) -0.017(3) 0.010(3) -0.011(3)
C19 0.095(4) 0.067(4) 0.047(3) -0.011(3) 0.004(3) 0.008(3)
C20 0.097(4) 0.084(4) 0.045(3) 0.002(3) 0.029(3) -0.004(4)
C21 0.072(3) 0.062(3) 0.053(3) 0.004(3) 0.017(3) -0.013(3)
C22 0.046(2) 0.043(3) 0.057(3) -0.012(2) 0.019(2) -0.009(2)
C23 0.071(4) 0.049(3) 0.077(4) -0.001(3) 0.027(3) -0.011(3)
C24 0.092(5) 0.058(4) 0.111(5) -0.016(4) 0.050(4) -0.035(4)
C25 0.062(4) 0.084(5) 0.130(6) -0.054(5) 0.044(4) -0.039(4)
C26 0.053(3) 0.096(5) 0.089(4) -0.026(4) 0.008(3) -0.023(3)
C27 0.044(3) 0.062(3) 0.068(3) -0.016(3) 0.007(2) -0.009(2)
C28 0.041(2) 0.037(2) 0.064(3) 0.010(2) 0.016(2) 0.005(2)
C29 0.078(4) 0.057(3) 0.078(4) 0.004(3) 0.026(3) 0.016(3)
C30 0.088(5) 0.056(4) 0.134(6) 0.015(4) 0.061(5) 0.022(4)
C31 0.058(4) 0.062(4) 0.153(7) 0.044(5) 0.029(4) 0.016(3)
C32 0.066(4) 0.066(4) 0.112(5) 0.041(4) -0.003(4) 0.005(3)
C33 0.052(3) 0.064(3) 0.075(4) 0.024(3) 0.008(3) 0.007(3)
Cl1 0.0973(11) 0.0524(8) 0.0562(8) -0.0020(6) 0.0258(7) -0.0074(7)
O2 0.170(5) 0.084(3) 0.099(4) -0.039(3) 0.017(3) -0.007(3)
O3 0.120(4) 0.059(3) 0.138(4) 0.001(3) 0.053(3) -0.017(2)
O4 0.203(7) 0.135(6) 0.427(14) -0.041(7) 0.238(9) -0.020(5)
O5 0.425(14) 0.131(6) 0.134(5) 0.008(5) -0.121(7) 0.027(8)

_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(4) . ?
Pd1 N2 2.056(3) . ?
Pd1 N1 2.056(4) . ?
Pd1 O1 2.105(3) . ?
C1 C2 1.380(6) . ?
C1 C6 1.412(6) . ?
C2 C3 1.393(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.492(7) . ?
C7 N1 1.495(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1 C9 1.482(6) . ?
N1 C8 1.493(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C10 1.334(5) . ?
N2 C14 1.354(5) . ?
C10 C11 1.364(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.368(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.366(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.502(5) . ?
C15 O1 1.266(5) . ?
C15 N3 1.313(5) . ?
N3 P1 1.624(4) . ?
P1 C22 1.792(4) . ?
P1 C28 1.794(4) . ?
P1 C16 1.800(4) . ?
C16 C17 1.377(6) . ?
C16 C21 1.384(6) . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.358(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.358(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.378(7) . ?
C22 C23 1.395(7) . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.361(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.376(7) . ?
C28 C29 1.384(7) . ?
C29 C30 1.404(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.356(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.354(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.398(7) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
Cl1 O4 1.311(6) . ?
Cl1 O5 1.369(7) . ?
Cl1 O2 1.385(4) . ?
Cl1 O3 1.390(4) . ?

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 N2 103.56(16) . . ?
C1 Pd1 N1 82.44(17) . . ?
N2 Pd1 N1 170.97(13) . . ?
C1 Pd1 O1 173.66(14) . . ?
N2 Pd1 O1 79.57(12) . . ?
N1 Pd1 O1 95.14(13) . . ?
C2 C1 C6 118.3(4) . . ?
C2 C1 Pd1 128.9(3) . . ?
C6 C1 Pd1 112.7(3) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C7 124.5(5) . . ?
C1 C6 C7 115.3(4) . . ?
C6 C7 N1 107.9(4) . . ?
C6 C7 H7A 110.1 . . ?
N1 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
N1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C9 N1 C8 108.2(4) . . ?
C9 N1 C7 110.8(4) . . ?
C8 N1 C7 110.1(4) . . ?
C9 N1 Pd1 111.3(3) . . ?
C8 N1 Pd1 110.8(3) . . ?
C7 N1 Pd1 105.7(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 N2 C14 117.2(4) . . ?
C10 N2 Pd1 128.9(3) . . ?
C14 N2 Pd1 113.5(2) . . ?
N2 C10 C11 123.4(4) . . ?
N2 C10 H10A 118.3 . . ?
C11 C10 H10A 118.3 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
N2 C14 C13 122.4(4) . . ?
N2 C14 C15 115.3(3) . . ?
C13 C14 C15 122.2(4) . . ?
O1 C15 N3 125.1(4) . . ?
O1 C15 C14 117.2(4) . . ?
N3 C15 C14 117.7(4) . . ?
C15 O1 Pd1 114.2(3) . . ?
C15 N3 P1 118.4(3) . . ?
N3 P1 C22 105.2(2) . . ?
N3 P1 C28 112.31(19) . . ?
C22 P1 C28 108.7(2) . . ?
N3 P1 C16 113.7(2) . . ?
C22 P1 C16 108.2(2) . . ?
C28 P1 C16 108.4(2) . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 P1 120.8(4) . . ?
C21 C16 P1 120.4(4) . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
C27 C22 C23 119.7(5) . . ?
C27 C22 P1 119.5(4) . . ?
C23 C22 P1 120.8(4) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 119.1(6) . . ?
C22 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C33 C28 C29 119.7(5) . . ?
C33 C28 P1 122.3(4) . . ?
C29 C28 P1 117.8(4) . . ?
C28 C29 C30 119.1(6) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 120.4(7) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C28 C33 C32 119.7(6) . . ?
C28 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
O4 Cl1 O5 106.7(7) . . ?
O4 Cl1 O2 113.1(5) . . ?
O5 Cl1 O2 105.1(4) . . ?
O4 Cl1 O3 108.7(4) . . ?
O5 Cl1 O3 110.9(5) . . ?
O2 Cl1 O3 112.2(3) . . ?

_diffrn_measured_fraction_theta_max    0.973
_diffrn_reflns_theta_full              24.96
_diffrn_measured_fraction_theta_full   0.973
_refine_diff_density_max    0.589
_refine_diff_density_min   -0.468
_refine_diff_density_rms    0.072