 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C49 H43 Cl N2 P Pd, C H2 Cl2' 
_chemical_formula_sum
 'C50 H45 Cl3 N2 P Pd'
_chemical_formula_weight          917.60
_chemical_absolute_configuration  unk
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd'  'Pd'  -0.9988   1.0072
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)
_symmetry_space_group_name_hall   'P 2yb'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    10.227(3)
_cell_length_b                    18.698(3)
_cell_length_c                    11.133(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  93.41(4)
_cell_angle_gamma                 90.00
_cell_volume                      2125.1(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.434
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              942
_exptl_absorpt_coefficient_mu     0.701
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8842
_exptl_absorpt_correction_T_max   0.9083
_exptl_absorpt_process_details    'SORTAV (R.H.Blessing, 1995)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             5714
_diffrn_reflns_av_R_equivalents   0.0547
_diffrn_reflns_av_sigmaI/netI     0.0578
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          1.83
_diffrn_reflns_theta_max          25.05
_reflns_number_total              5333
_reflns_number_gt                 4967
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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 > 2σ(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)+(0.0606P)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    -0.02(3)
_refine_ls_number_reflns          5333
_refine_ls_number_parameters      517
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0432
_refine_ls_R_factor_gt            0.0414
_refine_ls_wR_factor_ref          0.1082
_refine_ls_wR_factor_gt           0.1077
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.079
_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 0.09178(4) -0.00026(3) 0.82365(4) 0.01891(14) Uani 1 1 d . . .
P1 P 0.01212(15) -0.06885(9) 0.97029(14) 0.0191(4) Uani 1 1 d . . .
N1 N 0.1523(5) 0.0806(3) 0.7013(5) 0.0218(13) Uani 1 1 d . . .
N2 N -0.0181(6) -0.2141(3) 0.7723(5) 0.0270(14) Uani 1 1 d . . .
Cl1 Cl 0.29999(13) -0.00484(14) 0.93532(12) 0.0268(3) Uani 1 1 d . . .
Cl2 Cl 0.3407(2) 0.00303(18) 0.2804(2) 0.0680(6) Uani 1 1 d . . .
Cl3 Cl 0.5707(3) -0.08937(18) 0.2823(2) 0.0778(9) Uani 1 1 d . . .
C1 C -0.1530(6) -0.1084(4) 0.9678(6) 0.0264(17) Uani 1 1 d . . .
H1 H -0.0663 -0.0902 0.9673 0.032 Uiso 1 1 calc R . .
C2 C -0.1734(7) -0.1812(4) 0.9911(6) 0.0292(18) Uani 1 1 d . . .
H2 H -0.1006 -0.2122 1.0053 0.035 Uiso 1 1 calc R . .
C3 C -0.2989(8) -0.2076(5) 0.9935(8) 0.047(2) Uani 1 1 d . . .
H3 H -0.3127 -0.2568 1.0098 0.057 Uiso 1 1 calc R . .
C4 C -0.4057(9) -0.1619(6) 0.9718(9) 0.060(3) Uani 1 1 d . . .
H4 H -0.4925 -0.1797 0.9741 0.071 Uiso 1 1 calc R . .
C5 C -0.3844(7) -0.0911(5) 0.9472(7) 0.049(3) Uani 1 1 d . . .
H5 H -0.4574 -0.0604 0.9308 0.059 Uiso 1 1 calc R . .
C6 C -0.2589(6) -0.0633(4) 0.9456(6) 0.0335(18) Uani 1 1 d . . .
H6 H -0.2457 -0.0140 0.9295 0.040 Uiso 1 1 calc R . .
C7 C 0.0025(6) -0.0110(5) 1.1067(5) 0.0255(18) Uani 1 1 d . . .
H7 H 0.0120 -0.0409 1.0387 0.031 Uiso 1 1 calc R . .
C8 C -0.0668(7) -0.0358(4) 1.2042(7) 0.0366(19) Uani 1 1 d . . .
H8 H -0.1030 -0.0826 1.2030 0.044 Uiso 1 1 calc R . .
C9 C -0.0816(8) 0.0085(6) 1.3009(6) 0.042(2) Uani 1 1 d . . .
H9 H -0.1291 -0.0073 1.3667 0.050 Uiso 1 1 calc R . .
C10 C -0.0276(8) 0.0754(5) 1.3021(7) 0.047(2) Uani 1 1 d . . .
H10 H -0.0376 0.1058 1.3692 0.057 Uiso 1 1 calc R . .
C11 C 0.0418(8) 0.0994(4) 1.2062(7) 0.039(2) Uani 1 1 d . . .
H11 H 0.0793 0.1459 1.2074 0.047 Uiso 1 1 calc R . .
C12 C 0.0553(7) 0.0548(4) 1.1098(6) 0.034(2) Uani 1 1 d . . .
H12 H 0.1027 0.0708 1.0441 0.041 Uiso 1 1 calc R . .
C13 C 0.1219(6) -0.1447(3) 1.0127(6) 0.0182(14) Uani 1 1 d . . .
H13 H 0.0637 -0.1065 0.9919 0.022 Uiso 1 1 calc R . .
C14 C 0.1787(6) -0.1497(4) 1.1303(6) 0.0267(17) Uani 1 1 d . . .
H14 H 0.1573 -0.1146 1.1876 0.032 Uiso 1 1 calc R . .
C15 C 0.2632(6) -0.2028(4) 1.1654(6) 0.0267(16) Uani 1 1 d . . .
H15 H 0.3030 -0.2034 1.2447 0.032 Uiso 1 1 calc R . .
C16 C 0.2914(6) -0.2574(4) 1.0820(7) 0.0295(17) Uani 1 1 d . . .
C17 C 0.3749(7) -0.3157(4) 1.1153(8) 0.042(2) Uani 1 1 d . . .
H17 H 0.4126 -0.3185 1.1952 0.051 Uiso 1 1 calc R . .
C18 C 0.4016(10) -0.3672(6) 1.0351(10) 0.060(3) Uani 1 1 d . . .
H18 H 0.4581 -0.4058 1.0585 0.073 Uiso 1 1 calc R . .
C19 C 0.3460(9) -0.3636(5) 0.9185(9) 0.061(3) Uani 1 1 d . . .
H19 H 0.3641 -0.4005 0.8632 0.074 Uiso 1 1 calc R . .
C20 C 0.2666(8) -0.3088(4) 0.8812(7) 0.042(2) Uani 1 1 d . . .
H20 H 0.2321 -0.3070 0.8001 0.051 Uiso 1 1 calc R . .
C21 C 0.2348(7) -0.2537(4) 0.9640(7) 0.0279(17) Uani 1 1 d . . .
C22 C 0.1499(6) -0.1950(4) 0.9270(6) 0.0223(15) Uani 1 1 d . . .
C23 C 0.0997(7) -0.1910(4) 0.7990(6) 0.0221(16) Uani 1 1 d . . .
C24 C 0.1859(7) -0.1649(3) 0.7105(6) 0.0278(17) Uani 1 1 d . . .
C25 C 0.3146(8) -0.1443(4) 0.7398(8) 0.034(2) Uani 1 1 d . . .
H25 H 0.3455 -0.1448 0.8220 0.041 Uiso 1 1 calc R . .
C26 C 0.3974(8) -0.1234(4) 0.6564(7) 0.043(2) Uani 1 1 d . . .
H26 H 0.4858 -0.1116 0.6790 0.052 Uiso 1 1 calc R . .
C27 C 0.3498(9) -0.1195(4) 0.5349(8) 0.049(2) Uani 1 1 d . . .
H27 H 0.4065 -0.1048 0.4751 0.059 Uiso 1 1 calc R . .
C28 C 0.2230(8) -0.1367(4) 0.5029(7) 0.041(2) Uani 1 1 d . . .
H28 H 0.1918 -0.1326 0.4211 0.049 Uiso 1 1 calc R . .
C29 C 0.1384(8) -0.1602(4) 0.5881(6) 0.0313(17) Uani 1 1 d . . .
C30 C 0.0031(7) -0.1810(4) 0.5605(6) 0.0312(18) Uani 1 1 d . . .
C31 C -0.0594(9) -0.1770(4) 0.4441(7) 0.042(2) Uani 1 1 d . . .
H31 H -0.0123 -0.1589 0.3796 0.050 Uiso 1 1 calc R . .
C32 C -0.1857(9) -0.1985(4) 0.4224(8) 0.047(2) Uani 1 1 d . . .
H32 H -0.2251 -0.1960 0.3431 0.057 Uiso 1 1 calc R . .
C33 C -0.2585(8) -0.2244(4) 0.5168(8) 0.046(2) Uani 1 1 d . . .
H33 H -0.3478 -0.2374 0.5022 0.055 Uiso 1 1 calc R . .
C34 C -0.1991(7) -0.2306(4) 0.6295(7) 0.0349(18) Uani 1 1 d . . .
H34 H -0.2468 -0.2500 0.6925 0.042 Uiso 1 1 calc R . .
C35 C -0.0690(7) -0.2089(4) 0.6539(6) 0.0304(18) Uani 1 1 d . . .
C36 C 0.2707(7) 0.1227(4) 0.7443(7) 0.038(2) Uani 1 1 d . . .
H36A H 0.2594 0.1400 0.8261 0.058 Uiso 1 1 calc R . .
H36B H 0.2816 0.1635 0.6906 0.058 Uiso 1 1 calc R . .
H36C H 0.3485 0.0921 0.7444 0.058 Uiso 1 1 calc R . .
C37 C 0.1811(7) 0.0488(4) 0.5855(6) 0.0289(17) Uani 1 1 d . . .
H37A H 0.1014 0.0269 0.5486 0.043 Uiso 1 1 calc R . .
H37B H 0.2490 0.0122 0.5983 0.043 Uiso 1 1 calc R . .
H37C H 0.2119 0.0861 0.5322 0.043 Uiso 1 1 calc R . .
C38 C 0.0339(6) 0.1273(3) 0.6856(6) 0.0228(15) Uani 1 1 d . . .
H38 H 0.0416 0.1569 0.6116 0.027 Uiso 1 1 calc R . .
C39 C 0.0181(8) 0.1779(4) 0.7933(7) 0.0300(18) Uani 1 1 d . . .
H39A H 0.0958 0.2083 0.8045 0.045 Uiso 1 1 calc R . .
H39B H 0.0080 0.1495 0.8662 0.045 Uiso 1 1 calc R . .
H39C H -0.0596 0.2079 0.7775 0.045 Uiso 1 1 calc R . .
C40 C -0.0831(6) 0.0784(4) 0.6660(5) 0.0203(15) Uani 1 1 d . . .
C41 C -0.0738(6) 0.0121(4) 0.7202(5) 0.0160(17) Uani 1 1 d . . .
C42 C -0.1693(7) -0.0380(4) 0.6915(6) 0.0235(16) Uani 1 1 d . . .
H42 H -0.1608 -0.0843 0.7265 0.028 Uiso 1 1 calc R . .
C43 C -0.2756(7) -0.0243(4) 0.6152(6) 0.028(2) Uani 1 1 d . . .
H43 H -0.3362 -0.0614 0.5942 0.033 Uiso 1 1 calc R . .
C44 C -0.2958(6) 0.0453(4) 0.5670(6) 0.0276(18) Uani 1 1 d . . .
C45 C -0.4077(7) 0.0637(4) 0.4939(7) 0.0364(19) Uani 1 1 d . . .
H45 H -0.4735 0.0286 0.4771 0.044 Uiso 1 1 calc R . .
C46 C -0.4246(7) 0.1309(5) 0.4460(7) 0.042(2) Uani 1 1 d . . .
H46 H -0.5016 0.1422 0.3978 0.051 Uiso 1 1 calc R . .
C47 C -0.3275(7) 0.1826(4) 0.4688(7) 0.0368(19) Uani 1 1 d . . .
H47 H -0.3388 0.2291 0.4355 0.044 Uiso 1 1 calc R . .
C48 C -0.2161(7) 0.1670(4) 0.5387(6) 0.0248(16) Uani 1 1 d . . .
H48 H -0.1511 0.2029 0.5522 0.030 Uiso 1 1 calc R . .
C49 C -0.1955(6) 0.0981(4) 0.5914(6) 0.0223(16) Uani 1 1 d . . .
C50 C 0.4635(10) -0.0370(6) 0.1947(9) 0.069(3) Uani 1 1 d . . .
H50A H 0.4207 -0.0668 0.1303 0.083 Uiso 1 1 calc R . .
H50B H 0.5134 0.0011 0.1559 0.083 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C41 2.004(6) . ?
Pd1 N1 2.150(5) . ?
Pd1 P1 2.2653(18) . ?
Pd1 Cl1 2.4025(16) . ?
P1 C1 1.842(7) . ?
P1 C13 1.853(6) . ?
P1 C7 1.871(7) . ?
N1 C37 1.465(8) . ?
N1 C38 1.496(8) . ?
N1 C36 1.499(9) . ?
N2 C23 1.297(9) . ?
N2 C35 1.391(9) . ?
Cl2 C50 1.786(11) . ?
Cl3 C50 1.728(9) . ?
C1 C6 1.384(9) . ?
C1 C2 1.402(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.343(11) . ?
C7 C8 1.410(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C22 1.382(9) . ?
C13 C14 1.404(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(10) . ?
C15 H15 0.9500 . ?
C16 C21 1.405(10) . ?
C16 C17 1.420(10) . ?
C17 C18 1.353(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.356(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.433(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.444(10) . ?
C22 C23 1.488(9) . ?
C23 C24 1.446(9) . ?
C24 C25 1.391(11) . ?
C24 C29 1.421(10) . ?
C25 C26 1.352(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.453(10) . ?
C30 C35 1.410(10) . ?
C30 C31 1.412(10) . ?
C31 C32 1.361(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(10) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.512(9) . ?
C38 C39 1.543(9) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.379(10) . ?
C40 C49 1.426(9) . ?
C41 C42 1.377(9) . ?
C42 C43 1.364(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(10) . ?
C44 C49 1.438(10) . ?
C45 C46 1.371(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.425(9) . ?
C48 H48 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 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
C41 Pd1 N1 79.7(2) . . ?
C41 Pd1 P1 98.71(19) . . ?
N1 Pd1 P1 169.71(15) . . ?
C41 Pd1 Cl1 173.8(2) . . ?
N1 Pd1 Cl1 94.19(15) . . ?
P1 Pd1 Cl1 87.28(7) . . ?
C1 P1 C13 103.7(3) . . ?
C1 P1 C7 98.8(3) . . ?
C13 P1 C7 107.2(3) . . ?
C1 P1 Pd1 125.8(2) . . ?
C13 P1 Pd1 112.3(2) . . ?
C7 P1 Pd1 107.2(3) . . ?
C37 N1 C38 109.7(5) . . ?
C37 N1 C36 107.1(5) . . ?
C38 N1 C36 111.3(5) . . ?
C37 N1 Pd1 110.7(4) . . ?
C38 N1 Pd1 102.9(4) . . ?
C36 N1 Pd1 115.1(4) . . ?
C23 N2 C35 118.9(7) . . ?
C6 C1 C2 120.1(6) . . ?
C6 C1 P1 117.6(6) . . ?
C2 C1 P1 122.2(5) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.0(8) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C12 C7 C8 120.0(7) . . ?
C12 C7 P1 120.7(5) . . ?
C8 C7 P1 119.2(6) . . ?
C12 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C7 C12 C11 121.2(7) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C22 C13 C14 120.5(6) . . ?
C22 C13 P1 119.5(5) . . ?
C14 C13 P1 120.0(5) . . ?
C22 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 122.5(7) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C21 C16 C17 119.3(7) . . ?
C21 C16 C15 119.2(6) . . ?
C17 C16 C15 121.5(7) . . ?
C18 C17 C16 121.1(8) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.9(9) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 120.0(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 118.0(6) . . ?
C16 C21 C22 120.7(6) . . ?
C20 C21 C22 121.2(6) . . ?
C13 C22 C21 117.8(6) . . ?
C13 C22 C23 123.6(6) . . ?
C21 C22 C23 118.6(6) . . ?
N2 C23 C24 123.5(7) . . ?
N2 C23 C22 117.8(6) . . ?
C24 C23 C22 118.7(6) . . ?
C25 C24 C29 118.2(7) . . ?
C25 C24 C23 122.7(7) . . ?
C29 C24 C23 119.1(6) . . ?
C26 C25 C24 122.8(8) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 118.6(8) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C24 118.8(7) . . ?
C28 C29 C30 124.2(7) . . ?
C24 C29 C30 117.0(6) . . ?
C35 C30 C31 117.9(7) . . ?
C35 C30 C29 118.4(7) . . ?
C31 C30 C29 123.6(7) . . ?
C32 C31 C30 121.3(8) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 120.5(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.2(8) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
N2 C35 C34 117.4(7) . . ?
N2 C35 C30 122.8(7) . . ?
C34 C35 C30 119.7(7) . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C38 C40 107.0(5) . . ?
N1 C38 C39 112.9(5) . . ?
C40 C38 C39 111.4(5) . . ?
N1 C38 H38 108.5 . . ?
C40 C38 H38 108.5 . . ?
C39 C38 H38 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C49 121.3(6) . . ?
C41 C40 C38 116.6(6) . . ?
C49 C40 C38 122.0(6) . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 Pd1 128.2(5) . . ?
C40 C41 Pd1 112.9(5) . . ?
C43 C42 C41 122.9(6) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C42 C43 C44 120.1(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 122.6(7) . . ?
C45 C44 C49 119.2(7) . . ?
C43 C44 C49 118.2(6) . . ?
C46 C45 C44 121.8(7) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 119.5(7) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.8(7) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 121.5(7) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C40 124.6(6) . . ?
C48 C49 C44 117.1(6) . . ?
C40 C49 C44 118.2(6) . . ?
Cl3 C50 Cl2 112.2(6) . . ?
Cl3 C50 H50A 109.2 . . ?
Cl2 C50 H50A 109.2 . . ?
Cl3 C50 H50B 109.2 . . ?
Cl2 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
 
_diffrn_measured_fraction_theta_max    0.789
_diffrn_reflns_theta_full              25.05
_diffrn_measured_fraction_theta_full   0.789
_refine_diff_density_max    1.035
_refine_diff_density_min   -0.432
_refine_diff_density_rms    0.089
