# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1356

data_global 
_publ_contact_author_name       'Dr Guy Lloyd-Jones'
_publ_contact_author_address    
'School of Chemistry, Cantock's Close, Bristol, Bristol, BS8 1TS, UK'

_publ_requested_journal         
'Journal of the Chemical Society Chemical Communications'

_publ_section_title             
;Robust and catalytically active mono- and bis-Pd-complexes of 
the 'Trost modular ligand'
;
data_corrected 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C52 H50 F6 N2 O8 P2 Pd2 S2' 
_chemical_formula_weight          1283.80 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'S'  'S'   0.1246   0.1234 
 '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            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    16.979(2) 
_cell_length_b                    17.594(3) 
_cell_length_c                    18.052(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5392.7(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     397
_cell_measurement_theta_min       1.75
_cell_measurement_theta_max       27.5
  
_exptl_crystal_description        Rectangular 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.58 
_exptl_crystal_size_mid           0.34 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.581 
_exptl_crystal_density_method     None 
_exptl_crystal_F_000              2592 
_exptl_absorpt_coefficient_mu     0.878 
_exptl_absorpt_correction_type    multiscan 
_exptl_absorpt_correction_T_min   0.689167
_exptl_absorpt_correction_T_max   0.862085
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       123(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        'Siemens SMART Area Detector' 
_diffrn_measurement_method        '\w rotation with narrow frames' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             40417 
_diffrn_reflns_av_R_equivalents   0.0470 
_diffrn_reflns_av_sigmaI/netI     0.0562 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.62 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              12202 
_reflns_number_observed           9638 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'SMART (Siemens, 1995b)' 
_computing_cell_refinement        'SMART (Siemens, 1995b)' 
_computing_data_reduction         'SMART (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0859P)^2^+0.0000P] 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     noref
_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    -0.01(3) 
_refine_ls_number_reflns          12202 
_refine_ls_number_parameters      667 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0699 
_refine_ls_R_factor_obs           0.0510 
_refine_ls_wR_factor_all          0.1352 
_refine_ls_wR_factor_obs          0.1267 
_refine_ls_goodness_of_fit_all    1.006 
_refine_ls_goodness_of_fit_obs    1.067 
_refine_ls_restrained_S_all       1.008 
_refine_ls_restrained_S_obs       1.070 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Pd1 Pd 0.59781(3) 0.31819(3) 0.09351(3) 0.03862(13) Uani 1 d . . 
P1 P 0.52756(9) 0.21245(9) 0.06272(9) 0.0372(4) Uani 1 d . . 
S1 S 0.8402(5) 0.4460(2) 0.3159(3) 0.228(4) Uani 1 d D . 
Pd2 Pd 0.64283(2) 0.12908(2) 0.52267(2) 0.02910(10) Uani 1 d . . 
C2 C 0.4904(3) 0.1709(3) 0.1491(3) 0.0323(12) Uani 1 d . . 
C3 C 0.4162(3) 0.1391(4) 0.1535(4) 0.0421(15) Uani 1 d . . 
H3A H 0.3838(3) 0.1387(4) 0.1106(4) 0.051 Uiso 1 calc R . 
C4 C 0.3881(4) 0.1085(4) 0.2169(5) 0.054(2) Uani 1 d . . 
H4A H 0.3366(4) 0.0874(4) 0.2178(5) 0.065 Uiso 1 calc R . 
C5 C 0.4341(3) 0.1076(4) 0.2811(4) 0.043(2) Uani 1 d . . 
H5A H 0.4141(3) 0.0868(4) 0.3259(4) 0.051 Uiso 1 calc R . 
C6 C 0.5106(3) 0.1380(4) 0.2781(3) 0.0375(13) Uani 1 d . . 
H6A H 0.5431(3) 0.1373(4) 0.3209(3) 0.045 Uiso 1 calc R . 
C7 C 0.5385(3) 0.1690(3) 0.2127(3) 0.0302(12) Uani 1 d . . 
C8 C 0.6226(3) 0.1974(3) 0.2122(3) 0.0303(12) Uani 1 d . . 
O9 O 0.6431(2) 0.2613(2) 0.1863(2) 0.0410(10) Uani 1 d . . 
N10 N 0.6749(3) 0.1510(3) 0.2424(3) 0.0320(10) Uani 1 d . . 
H10A H 0.6588(3) 0.1074(3) 0.2610(3) 0.038 Uiso 1 calc R . 
C11 C 0.7586(3) 0.1699(3) 0.2457(3) 0.0319(12) Uani 1 d . . 
H11A H 0.7687(3) 0.2170(3) 0.2163(3) 0.038 Uiso 1 calc R . 
C12 C 0.8074(3) 0.1034(4) 0.2135(4) 0.041(2) Uani 1 d . . 
H12A H 0.7943(3) 0.0560(4) 0.2404(4) 0.049 Uiso 1 calc R . 
H12B H 0.7936(3) 0.0961(4) 0.1607(4) 0.049 Uiso 1 calc R . 
C13 C 0.8959(3) 0.1191(4) 0.2204(4) 0.046(2) Uani 1 d . . 
H13A H 0.9260(3) 0.0756(4) 0.2001(4) 0.055 Uiso 1 calc R . 
H13B H 0.9097(3) 0.1650(4) 0.1913(4) 0.055 Uiso 1 calc R . 
C14 C 0.9179(3) 0.1313(4) 0.3018(4) 0.048(2) Uani 1 d . . 
H14A H 0.9069(3) 0.0844(4) 0.3301(4) 0.057 Uiso 1 calc R . 
H14B H 0.9750(3) 0.1421(4) 0.3056(4) 0.057 Uiso 1 calc R . 
C15 C 0.8716(3) 0.1971(4) 0.3351(4) 0.0381(14) Uani 1 d . . 
H15A H 0.8859(3) 0.2450(4) 0.3097(4) 0.046 Uiso 1 calc R . 
H15B H 0.8851(3) 0.2025(4) 0.3882(4) 0.046 Uiso 1 calc R . 
C16 C 0.7825(3) 0.1829(3) 0.3270(3) 0.0294(11) Uani 1 d . . 
H16A H 0.7685(3) 0.1365(3) 0.3561(3) 0.035 Uiso 1 calc R . 
N17 N 0.7394(2) 0.2472(3) 0.3576(3) 0.0289(10) Uani 1 d . . 
H17A H 0.7553(2) 0.2935(3) 0.3470(3) 0.035 Uiso 1 calc R . 
C18 C 0.6773(3) 0.2387(3) 0.4007(3) 0.0291(11) Uani 1 d . . 
O19 O 0.6490(2) 0.1733(2) 0.4142(2) 0.0359(8) Uani 1 d . . 
C20 C 0.6385(3) 0.3088(3) 0.4321(3) 0.0288(11) Uani 1 d . . 
C21 C 0.6119(3) 0.3636(3) 0.3848(3) 0.0326(12) Uani 1 d . . 
H21A H 0.6193(3) 0.3583(3) 0.3328(3) 0.039 Uiso 1 calc R . 
C22 C 0.5729(3) 0.4289(3) 0.4140(4) 0.0415(15) Uani 1 d . . 
H22A H 0.5533(3) 0.4670(3) 0.3816(4) 0.050 Uiso 1 calc R . 
C23 C 0.5637(3) 0.4363(3) 0.4900(4) 0.0386(14) Uani 1 d . . 
H23A H 0.5370(3) 0.4794(3) 0.5094(4) 0.046 Uiso 1 calc R . 
C24 C 0.5930(3) 0.3814(3) 0.5380(3) 0.0355(13) Uani 1 d . . 
H24A H 0.5877(3) 0.3878(3) 0.5900(3) 0.043 Uiso 1 calc R . 
C25 C 0.6304(3) 0.3164(3) 0.5096(3) 0.0291(11) Uani 1 d . . 
P26 P 0.67617(8) 0.24575(8) 0.56925(8) 0.0286(3) Uani 1 d . . 
C31 C 0.5819(4) 0.1345(4) 0.0204(3) 0.0447(14) Uani 1 d . . 
C32 C 0.6104(7) 0.1416(6) -0.0529(5) 0.096(4) Uani 1 d . . 
H32A H 0.6021(7) 0.1874(6) -0.0798(5) 0.116 Uiso 1 calc R . 
C33 C 0.6499(9) 0.0826(9) -0.0849(6) 0.122(5) Uani 1 d . . 
H33A H 0.6665(9) 0.0875(9) -0.1349(6) 0.146 Uiso 1 calc R . 
C34 C 0.6656(6) 0.0197(7) -0.0498(6) 0.085(3) Uani 1 d . . 
H34A H 0.6941(6) -0.0198(7) -0.0737(6) 0.103 Uiso 1 calc R . 
C35 C 0.6421(5) 0.0112(5) 0.0184(6) 0.073(3) Uani 1 d . . 
H35A H 0.6552(5) -0.0344(5) 0.0436(6) 0.088 Uiso 1 calc R . 
C36 C 0.5981(4) 0.0668(3) 0.0565(4) 0.0418(14) Uani 1 d . . 
H36A H 0.5799(4) 0.0580(3) 0.1055(4) 0.050 Uiso 1 calc R . 
C41 C 0.4398(4) 0.2267(4) 0.0083(4) 0.059(2) Uani 1 d . . 
C42 C 0.3946(4) 0.2920(4) 0.0254(5) 0.065(2) Uani 1 d . . 
H42A H 0.4148(4) 0.3281(4) 0.0596(5) 0.078 Uiso 1 calc R . 
C43 C 0.3199(5) 0.3048(6) -0.0073(6) 0.080(3) Uani 1 d . . 
H43A H 0.2878(5) 0.3467(6) 0.0066(6) 0.096 Uiso 1 calc R . 
C44 C 0.2965(7) 0.2540(6) -0.0596(5) 0.082(3) Uani 1 d . . 
H44A H 0.2480(7) 0.2635(6) -0.0841(5) 0.098 Uiso 1 calc R . 
C45 C 0.3368(6) 0.1911(6) -0.0796(6) 0.084(3) Uani 1 d . . 
H45A H 0.3173(6) 0.1577(6) -0.1167(6) 0.100 Uiso 1 calc R . 
C46 C 0.4091(6) 0.1768(5) -0.0432(4) 0.072(2) Uani 1 d . . 
H46A H 0.4373(6) 0.1316(5) -0.0545(4) 0.086 Uiso 1 calc R . 
C51 C 0.7812(3) 0.2684(3) 0.5589(3) 0.0345(13) Uani 1 d . . 
C52 C 0.8355(3) 0.2139(4) 0.5731(4) 0.046(2) Uani 1 d . . 
H52A H 0.8182(3) 0.1658(4) 0.5906(4) 0.055 Uiso 1 calc R . 
C53 C 0.9153(4) 0.2257(5) 0.5629(5) 0.056(2) Uani 1 d . . 
H53A H 0.9525(4) 0.1870(5) 0.5740(5) 0.068 Uiso 1 calc R . 
C54 C 0.9396(4) 0.2960(5) 0.5360(4) 0.057(2) Uani 1 d . . 
H54A H 0.9939(4) 0.3052(5) 0.5270(4) 0.068 Uiso 1 calc R . 
C55 C 0.8867(4) 0.3508(4) 0.5226(4) 0.052(2) Uani 1 d . . 
H55A H 0.9043(4) 0.3994(4) 0.5065(4) 0.062 Uiso 1 calc R . 
C56 C 0.8072(3) 0.3381(4) 0.5318(4) 0.046(2) Uani 1 d . . 
H56A H 0.7703(3) 0.3767(4) 0.5196(4) 0.055 Uiso 1 calc R . 
C61 C 0.6487(4) 0.2668(4) 0.6643(3) 0.0395(13) Uani 1 d . . 
C62 C 0.5821(4) 0.2321(4) 0.6925(4) 0.045(2) Uani 1 d . . 
H62A H 0.5515(4) 0.2000(4) 0.6615(4) 0.054 Uiso 1 calc R . 
C63 C 0.5593(5) 0.2434(5) 0.7652(4) 0.062(2) Uani 1 d . . 
H63A H 0.5137(5) 0.2192(5) 0.7845(4) 0.075 Uiso 1 calc R . 
C64 C 0.6037(7) 0.2900(5) 0.8087(4) 0.078(3) Uani 1 d . . 
H64A H 0.5874(7) 0.2998(5) 0.8581(4) 0.094 Uiso 1 calc R . 
C65 C 0.6728(7) 0.3239(5) 0.7823(4) 0.077(3) Uani 1 d . . 
H65A H 0.7045(7) 0.3544(5) 0.8139(4) 0.093 Uiso 1 calc R . 
C66 C 0.6939(5) 0.3121(4) 0.7092(4) 0.054(2) Uani 1 d . . 
H66A H 0.7400(5) 0.3355(4) 0.6900(4) 0.065 Uiso 1 calc R . 
C71 C 0.5704(6) 0.3950(5) 0.0120(5) 0.073(3) Uani 1 d . . 
H71A H 0.5753(6) 0.3765(5) -0.0396(5) 0.087 Uiso 1 calc R . 
H71B H 0.5224(6) 0.4258(5) 0.0203(5) 0.087 Uiso 1 calc R . 
C72 C 0.6373(6) 0.4218(5) 0.0434(6) 0.078(3) Uani 1 d . . 
H72A H 0.6860(6) 0.4179(5) 0.0125(6) 0.094 Uiso 1 calc R . 
C73 C 0.6487(6) 0.4328(4) 0.1148(7) 0.079(3) Uani 1 d . . 
H73A H 0.6140(6) 0.4703(4) 0.1395(7) 0.095 Uiso 1 calc R . 
H73B H 0.7040(6) 0.4345(4) 0.1320(7) 0.095 Uiso 1 calc R . 
C81 C 0.6373(5) 0.0614(4) 0.6174(4) 0.056(2) Uani 1 d . . 
H83A H 0.6883(5) 0.0475(4) 0.6403(4) 0.067 Uiso 1 calc R . 
H83B H 0.5961(5) 0.0747(4) 0.6540(4) 0.067 Uiso 1 calc R . 
C82 C 0.6141(11) 0.0191(5) 0.5591(6) 0.136(6) Uani 1 d . . 
H82A H 0.5566(11) 0.0293(5) 0.5655(6) 0.164 Uiso 1 calc R . 
C83 C 0.6115(6) 0.0121(4) 0.4936(4) 0.061(2) Uani 1 d . . 
H81A H 0.5587(6) 0.0041(4) 0.4715(4) 0.073 Uiso 1 calc R . 
H81B H 0.6533(6) -0.0192(4) 0.4705(4) 0.073 Uiso 1 calc R . 
S90 S 0.60535(11) -0.05272(10) 0.27817(10) 0.0498(4) Uani 1 d . . 
C91 C 0.6694(5) -0.1364(5) 0.2715(5) 0.062(2) Uani 1 d . . 
F92 F 0.6997(3) -0.1544(3) 0.3357(3) 0.094(2) Uani 1 d . . 
F93 F 0.6285(4) -0.1956(3) 0.2459(3) 0.093(2) Uani 1 d . . 
F94 F 0.7289(3) -0.1224(3) 0.2258(3) 0.091(2) Uani 1 d . . 
O95 O 0.5830(5) -0.0411(4) 0.2030(4) 0.097(2) Uani 1 d . . 
O96 O 0.5463(3) -0.0767(3) 0.3307(3) 0.0640(14) Uani 1 d . . 
O97 O 0.6587(3) 0.0038(3) 0.3066(3) 0.0519(12) Uani 1 d . . 
O101 O 0.7998(4) 0.3809(4) 0.3024(5) 0.113(3) Uani 1 d D . 
F101 F 0.9215(7) 0.4204(7) 0.2018(7) 0.229(6) Uani 1 d D . 
C101 C 0.8846(9) 0.4768(8) 0.2292(9) 0.360(25) Uani 1 d D . 
F102 F 0.9383(4) 0.5300(5) 0.2468(8) 0.205(6) Uani 1 d D . 
O102 O 0.9222(6) 0.4251(8) 0.3215(11) 0.346(17) Uani 1 d D . 
F103 F 0.8090(9) 0.4989(7) 0.2159(11) 0.362(14) Uani 1 d D . 
O103 O 0.8198(15) 0.4998(7) 0.3642(6) 0.316(14) Uani 1 d 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 0.0368(2) 0.0221(2) 0.0570(3) 0.0047(2) 0.0013(2) 0.0034(2) 
P1 0.0422(8) 0.0267(8) 0.0428(9) 0.0043(7) -0.0129(7) 0.0030(6) 
S1 0.430(10) 0.073(2) 0.181(4) -0.050(3) 0.210(6) -0.127(4) 
Pd2 0.0309(2) 0.0193(2) 0.0371(2) 0.0006(2) -0.0032(2) -0.0006(2) 
C2 0.028(3) 0.021(3) 0.048(3) 0.000(2) -0.004(2) 0.004(2) 
C3 0.032(3) 0.038(4) 0.056(4) -0.012(3) -0.008(3) 0.001(2) 
C4 0.031(3) 0.037(4) 0.095(6) -0.018(4) 0.018(3) -0.012(3) 
C5 0.032(3) 0.037(4) 0.058(4) -0.012(3) 0.013(3) -0.008(2) 
C6 0.032(3) 0.038(4) 0.042(3) -0.006(3) 0.006(2) -0.002(2) 
C7 0.031(3) 0.017(3) 0.042(3) -0.004(2) 0.001(2) 0.000(2) 
C8 0.020(2) 0.030(3) 0.040(3) -0.006(3) 0.004(2) 0.000(2) 
O9 0.030(2) 0.030(2) 0.062(3) 0.008(2) -0.005(2) -0.008(2) 
N10 0.031(2) 0.029(3) 0.037(3) -0.003(2) -0.002(2) 0.000(2) 
C11 0.027(2) 0.033(3) 0.036(3) -0.009(3) -0.009(2) 0.001(2) 
C12 0.036(3) 0.041(4) 0.046(4) -0.021(3) -0.001(3) 0.001(3) 
C13 0.031(3) 0.051(4) 0.055(4) -0.020(3) -0.003(3) 0.006(3) 
C14 0.034(3) 0.036(3) 0.073(4) -0.009(4) -0.003(3) 0.010(3) 
C15 0.028(3) 0.038(4) 0.048(3) -0.011(3) -0.014(2) 0.002(2) 
C16 0.025(2) 0.026(3) 0.038(3) -0.010(3) -0.007(2) 0.002(2) 
N17 0.024(2) 0.022(2) 0.041(3) -0.006(2) -0.001(2) 0.002(2) 
C18 0.030(2) 0.026(3) 0.031(3) 0.000(2) -0.006(2) 0.001(2) 
O19 0.049(2) 0.023(2) 0.036(2) -0.004(2) -0.002(2) -0.006(2) 
C20 0.020(2) 0.023(3) 0.043(3) -0.006(2) -0.005(2) -0.001(2) 
C21 0.026(2) 0.031(3) 0.040(3) 0.002(3) 0.003(2) -0.010(2) 
C22 0.037(3) 0.026(3) 0.061(4) 0.015(3) 0.000(3) 0.005(2) 
C23 0.035(3) 0.028(3) 0.053(4) 0.002(3) 0.004(3) 0.005(2) 
C24 0.030(2) 0.035(3) 0.042(3) -0.007(3) -0.003(2) 0.001(2) 
C25 0.025(2) 0.021(3) 0.041(3) 0.000(2) -0.001(2) 0.002(2) 
P26 0.0305(6) 0.0207(7) 0.0347(8) -0.0014(6) -0.0037(5) 0.0024(5) 
C31 0.066(4) 0.035(3) 0.033(3) -0.004(3) -0.008(3) 0.003(3) 
C32 0.172(11) 0.076(7) 0.041(4) -0.001(4) 0.036(6) -0.003(7) 
C33 0.172(13) 0.135(12) 0.059(6) -0.041(8) 0.045(8) -0.031(11) 
C34 0.082(6) 0.093(8) 0.081(7) -0.062(6) 0.004(5) 0.014(6) 
C35 0.054(4) 0.043(4) 0.124(8) -0.025(5) -0.025(6) 0.013(4) 
C36 0.037(3) 0.029(3) 0.059(4) -0.006(3) 0.002(3) -0.005(3) 
C41 0.064(4) 0.049(4) 0.065(5) 0.018(4) -0.032(4) -0.012(4) 
C42 0.056(4) 0.050(4) 0.087(6) 0.023(4) -0.030(4) 0.001(3) 
C43 0.072(5) 0.064(6) 0.104(8) 0.026(5) -0.043(5) -0.001(4) 
C44 0.117(8) 0.064(6) 0.064(5) 0.018(5) -0.040(5) -0.015(6) 
C45 0.088(6) 0.081(7) 0.082(6) -0.015(6) -0.030(5) -0.021(5) 
C46 0.098(6) 0.051(5) 0.067(5) 0.005(4) -0.041(5) 0.000(5) 
C51 0.037(3) 0.025(3) 0.042(3) -0.007(3) -0.012(2) 0.003(2) 
C52 0.033(3) 0.043(4) 0.061(4) -0.008(3) -0.008(3) 0.004(2) 
C53 0.026(3) 0.061(5) 0.082(5) -0.016(4) -0.013(3) 0.012(3) 
C54 0.029(3) 0.076(6) 0.065(5) -0.025(4) -0.005(3) -0.003(3) 
C55 0.040(3) 0.056(4) 0.059(4) -0.002(4) -0.005(3) -0.015(3) 
C56 0.028(3) 0.041(4) 0.069(5) 0.004(3) -0.005(3) -0.003(2) 
C61 0.050(3) 0.030(3) 0.038(3) 0.000(3) -0.001(3) 0.011(3) 
C62 0.047(4) 0.042(4) 0.046(4) 0.002(3) 0.010(3) 0.011(3) 
C63 0.088(6) 0.047(5) 0.053(5) 0.007(4) 0.022(4) 0.018(4) 
C64 0.144(9) 0.051(5) 0.039(4) -0.002(4) 0.008(5) 0.036(6) 
C65 0.139(9) 0.053(5) 0.040(4) -0.006(4) -0.010(5) -0.006(6) 
C66 0.085(5) 0.040(4) 0.037(4) -0.006(3) -0.008(3) -0.004(4) 
C71 0.103(7) 0.040(4) 0.074(6) 0.025(4) 0.002(5) 0.018(4) 
C72 0.085(6) 0.040(5) 0.111(9) 0.027(5) -0.003(6) -0.011(4) 
C73 0.073(5) 0.025(4) 0.140(10) 0.003(5) -0.007(6) -0.006(4) 
C81 0.079(5) 0.032(4) 0.056(4) 0.016(3) -0.007(4) -0.006(4) 
C82 0.304(20) 0.041(5) 0.064(7) 0.014(5) -0.016(9) -0.074(9) 
C83 0.097(6) 0.034(4) 0.052(5) -0.003(3) -0.005(4) -0.034(4) 
S90 0.0552(10) 0.0365(9) 0.0578(11) 0.0044(8) -0.0102(8) -0.0011(8) 
C91 0.080(5) 0.042(4) 0.064(5) -0.005(4) 0.016(4) 0.010(4) 
F92 0.096(4) 0.092(4) 0.096(4) 0.025(3) 0.004(3) 0.040(3) 
F93 0.147(5) 0.052(3) 0.080(3) -0.017(3) 0.034(3) -0.028(3) 
F94 0.084(3) 0.078(4) 0.112(4) 0.000(3) 0.036(3) 0.001(3) 
O95 0.132(6) 0.070(4) 0.088(5) 0.019(4) -0.057(5) -0.024(4) 
O96 0.056(3) 0.054(3) 0.082(4) 0.014(3) 0.009(3) 0.001(3) 
O97 0.060(3) 0.035(3) 0.061(3) -0.007(2) -0.001(2) -0.012(2) 
O101 0.073(4) 0.060(4) 0.205(9) 0.060(5) 0.044(5) -0.002(3) 
F101 0.242(12) 0.211(11) 0.234(12) 0.014(10) 0.174(11) 0.045(10) 
C101 0.541(43) 0.272(24) 0.267(23) -0.231(21) 0.353(29) -0.364(30) 
F102 0.091(5) 0.120(7) 0.406(18) 0.024(9) -0.011(7) -0.066(5) 
O102 0.256(17) 0.379(28) 0.403(30) -0.259(25) 0.178(20) -0.241(19) 
F103 0.433(22) 0.140(9) 0.515(26) 0.122(13) -0.402(22) -0.131(12) 
O103 0.725(43) 0.135(10) 0.087(7) -0.030(7) 0.029(15) 0.072(19) 
 
_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 C71 2.052(8) . ? 
Pd1 O9 2.097(4) . ? 
Pd1 C72 2.143(8) . ? 
Pd1 C73 2.227(8) . ? 
Pd1 P1 2.279(2) . ? 
P1 C41 1.802(7) . ? 
P1 C31 1.820(7) . ? 
P1 C2 1.834(6) . ? 
S1 O103 1.331(10) . ? 
S1 O101 1.357(8) . ? 
S1 O102 1.445(5) . ? 
S1 C101 1.822(13) . ? 
S1 F103 2.100(14) . ? 
Pd2 C81 2.086(7) . ? 
Pd2 C82 2.102(8) . ? 
Pd2 O19 2.109(4) . ? 
Pd2 C83 2.191(7) . ? 
Pd2 P26 2.289(2) . ? 
C2 C3 1.381(8) . ? 
C2 C7 1.410(8) . ? 
C3 C4 1.351(10) . ? 
C4 C5 1.398(10) . ? 
C5 C6 1.406(8) . ? 
C6 C7 1.384(8) . ? 
C7 C8 1.512(7) . ? 
C8 O9 1.267(7) . ? 
C8 N10 1.323(7) . ? 
N10 C11 1.460(7) . ? 
C11 C16 1.540(7) . ? 
C11 C12 1.547(8) . ? 
C12 C13 1.533(8) . ? 
C13 C14 1.531(10) . ? 
C14 C15 1.524(8) . ? 
C15 C16 1.540(7) . ? 
C16 N17 1.457(7) . ? 
N17 C18 1.318(7) . ? 
C18 O19 1.272(7) . ? 
C18 C20 1.509(7) . ? 
C20 C21 1.366(8) . ? 
C20 C25 1.411(8) . ? 
C21 C22 1.427(9) . ? 
C22 C23 1.386(10) . ? 
C23 C24 1.391(8) . ? 
C24 C25 1.405(8) . ? 
C25 P26 1.819(6) . ? 
P26 C61 1.816(6) . ? 
P26 C51 1.837(6) . ? 
C31 C36 1.386(9) . ? 
C31 C32 1.415(10) . ? 
C32 C33 1.36(2) . ? 
C33 C34 1.30(2) . ? 
C34 C35 1.302(15) . ? 
C35 C36 1.409(10) . ? 
C41 C46 1.380(11) . ? 
C41 C42 1.416(12) . ? 
C42 C43 1.417(10) . ? 
C43 C44 1.360(13) . ? 
C44 C45 1.349(14) . ? 
C45 C46 1.416(12) . ? 
C51 C52 1.355(8) . ? 
C51 C56 1.392(9) . ? 
C52 C53 1.384(9) . ? 
C53 C54 1.392(11) . ? 
C54 C55 1.340(10) . ? 
C55 C56 1.379(8) . ? 
C61 C66 1.373(9) . ? 
C61 C62 1.382(9) . ? 
C62 C63 1.383(10) . ? 
C63 C64 1.362(13) . ? 
C64 C65 1.400(14) . ? 
C65 C66 1.383(11) . ? 
C71 C72 1.354(13) . ? 
C72 C73 1.318(14) . ? 
C81 C82 1.348(12) . ? 
C82 C83 1.191(11) . ? 
S90 O95 1.423(7) . ? 
S90 O97 1.439(5) . ? 
S90 O96 1.442(6) . ? 
S90 C91 1.834(8) . ? 
C91 F92 1.307(10) . ? 
C91 F94 1.327(9) . ? 
C91 F93 1.334(10) . ? 
F101 C101 1.274(14) . ? 
C101 F102 1.345(12) . ? 
C101 F103 1.36(2) . ? 
 
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 
C71 Pd1 O9 166.0(3) . . ? 
C71 Pd1 C72 37.6(4) . . ? 
O9 Pd1 C72 128.9(3) . . ? 
C71 Pd1 C73 67.4(4) . . ? 
O9 Pd1 C73 98.7(3) . . ? 
C72 Pd1 C73 35.0(4) . . ? 
C71 Pd1 P1 104.2(3) . . ? 
O9 Pd1 P1 89.82(12) . . ? 
C72 Pd1 P1 139.1(3) . . ? 
C73 Pd1 P1 169.8(3) . . ? 
C41 P1 C31 107.1(4) . . ? 
C41 P1 C2 103.6(3) . . ? 
C31 P1 C2 103.3(3) . . ? 
C41 P1 Pd1 116.9(3) . . ? 
C31 P1 Pd1 116.9(2) . . ? 
C2 P1 Pd1 107.4(2) . . ? 
O103 S1 O101 125.9(11) . . ? 
O103 S1 O102 112.7(14) . . ? 
O101 S1 O102 106.5(7) . . ? 
O103 S1 C101 117.3(8) . . ? 
O101 S1 C101 107.8(6) . . ? 
O102 S1 C101 74.7(10) . . ? 
O103 S1 F103 100.5(9) . . ? 
O101 S1 F103 95.3(6) . . ? 
O102 S1 F103 114.5(10) . . ? 
C101 S1 F103 39.8(6) . . ? 
C81 Pd2 C82 37.5(3) . . ? 
C81 Pd2 O19 166.8(2) . . ? 
C82 Pd2 O19 129.9(3) . . ? 
C81 Pd2 C83 69.5(3) . . ? 
C82 Pd2 C83 32.1(3) . . ? 
O19 Pd2 C83 97.8(2) . . ? 
C81 Pd2 P26 102.8(2) . . ? 
C82 Pd2 P26 140.2(3) . . ? 
O19 Pd2 P26 89.90(11) . . ? 
C83 Pd2 P26 172.3(2) . . ? 
C3 C2 C7 118.2(6) . . ? 
C3 C2 P1 121.6(5) . . ? 
C7 C2 P1 120.2(4) . . ? 
C4 C3 C2 122.1(6) . . ? 
C3 C4 C5 120.7(6) . . ? 
C4 C5 C6 118.6(6) . . ? 
C7 C6 C5 120.0(6) . . ? 
C6 C7 C2 120.4(5) . . ? 
C6 C7 C8 117.3(5) . . ? 
C2 C7 C8 122.3(5) . . ? 
O9 C8 N10 121.1(5) . . ? 
O9 C8 C7 123.6(5) . . ? 
N10 C8 C7 115.3(5) . . ? 
C8 O9 Pd1 128.2(4) . . ? 
C8 N10 C11 121.9(5) . . ? 
N10 C11 C16 109.3(5) . . ? 
N10 C11 C12 109.5(5) . . ? 
C16 C11 C12 109.2(5) . . ? 
C13 C12 C11 111.0(5) . . ? 
C14 C13 C12 110.0(5) . . ? 
C15 C14 C13 111.1(5) . . ? 
C14 C15 C16 110.2(5) . . ? 
N17 C16 C15 109.4(4) . . ? 
N17 C16 C11 110.2(4) . . ? 
C15 C16 C11 112.0(5) . . ? 
C18 N17 C16 122.6(5) . . ? 
O19 C18 N17 121.2(5) . . ? 
O19 C18 C20 120.2(5) . . ? 
N17 C18 C20 118.5(5) . . ? 
C18 O19 Pd2 122.0(3) . . ? 
C21 C20 C25 121.4(5) . . ? 
C21 C20 C18 119.1(5) . . ? 
C25 C20 C18 119.5(5) . . ? 
C20 C21 C22 119.3(5) . . ? 
C23 C22 C21 119.6(5) . . ? 
C22 C23 C24 120.7(6) . . ? 
C23 C24 C25 120.0(5) . . ? 
C24 C25 C20 118.9(5) . . ? 
C24 C25 P26 122.2(4) . . ? 
C20 C25 P26 118.7(4) . . ? 
C61 P26 C25 108.1(3) . . ? 
C61 P26 C51 107.6(3) . . ? 
C25 P26 C51 101.9(3) . . ? 
C61 P26 Pd2 117.8(2) . . ? 
C25 P26 Pd2 106.8(2) . . ? 
C51 P26 Pd2 113.4(2) . . ? 
C36 C31 C32 116.6(7) . . ? 
C36 C31 P1 123.5(5) . . ? 
C32 C31 P1 119.9(7) . . ? 
C33 C32 C31 119.8(10) . . ? 
C34 C33 C32 122.7(10) . . ? 
C35 C34 C33 119.6(9) . . ? 
C34 C35 C36 123.0(9) . . ? 
C31 C36 C35 118.2(7) . . ? 
C46 C41 C42 117.3(7) . . ? 
C46 C41 P1 126.2(7) . . ? 
C42 C41 P1 116.2(6) . . ? 
C41 C42 C43 121.5(9) . . ? 
C44 C43 C42 116.5(10) . . ? 
C45 C44 C43 125.3(9) . . ? 
C44 C45 C46 117.4(8) . . ? 
C41 C46 C45 121.8(9) . . ? 
C52 C51 C56 118.3(6) . . ? 
C52 C51 P26 119.2(5) . . ? 
C56 C51 P26 122.3(4) . . ? 
C51 C52 C53 122.3(7) . . ? 
C52 C53 C54 118.1(7) . . ? 
C55 C54 C53 120.3(6) . . ? 
C54 C55 C56 121.2(7) . . ? 
C55 C56 C51 119.7(6) . . ? 
C66 C61 C62 119.8(6) . . ? 
C66 C61 P26 122.2(5) . . ? 
C62 C61 P26 118.0(5) . . ? 
C61 C62 C63 121.0(7) . . ? 
C64 C63 C62 118.6(8) . . ? 
C63 C64 C65 121.6(8) . . ? 
C66 C65 C64 118.6(8) . . ? 
C61 C66 C65 120.4(8) . . ? 
C72 C71 Pd1 74.8(5) . . ? 
C73 C72 C71 125.7(10) . . ? 
C73 C72 Pd1 76.0(5) . . ? 
C71 C72 Pd1 67.6(5) . . ? 
C72 C73 Pd1 69.0(5) . . ? 
C82 C81 Pd2 71.9(5) . . ? 
C83 C82 C81 147.6(10) . . ? 
C83 C82 Pd2 78.0(6) . . ? 
C81 C82 Pd2 70.6(4) . . ? 
C82 C83 Pd2 69.8(5) . . ? 
O95 S90 O97 114.1(4) . . ? 
O95 S90 O96 118.8(4) . . ? 
O97 S90 O96 113.9(3) . . ? 
O95 S90 C91 102.2(4) . . ? 
O97 S90 C91 101.8(4) . . ? 
O96 S90 C91 102.7(3) . . ? 
F92 C91 F94 107.2(7) . . ? 
F92 C91 F93 108.8(7) . . ? 
F94 C91 F93 109.0(7) . . ? 
F92 C91 S90 111.7(5) . . ? 
F94 C91 S90 110.1(6) . . ? 
F93 C91 S90 110.0(6) . . ? 
F101 C101 F102 107.5(14) . . ? 
F101 C101 F103 128.1(16) . . ? 
F102 C101 F103 118.9(13) . . ? 
F101 C101 S1 107.7(12) . . ? 
F102 C101 S1 106.5(12) . . ? 
F103 C101 S1 81.2(9) . . ? 
C101 F103 S1 59.0(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 
 C71 Pd1 P1 C41 -25.5(4) . . . . ? 
 O9 Pd1 P1 C41 154.7(4) . . . . ? 
 C72 Pd1 P1 C41 -42.4(6) . . . . ? 
 C73 Pd1 P1 C41 7.1(18) . . . . ? 
 C71 Pd1 P1 C31 103.4(4) . . . . ? 
 O9 Pd1 P1 C31 -76.5(3) . . . . ? 
 C72 Pd1 P1 C31 86.4(5) . . . . ? 
 C73 Pd1 P1 C31 135.9(18) . . . . ? 
 C71 Pd1 P1 C2 -141.2(3) . . . . ? 
 O9 Pd1 P1 C2 38.9(2) . . . . ? 
 C72 Pd1 P1 C2 -158.2(5) . . . . ? 
 C73 Pd1 P1 C2 -108.7(18) . . . . ? 
 C41 P1 C2 C3 17.4(6) . . . . ? 
 C31 P1 C2 C3 -94.2(5) . . . . ? 
 Pd1 P1 C2 C3 141.7(4) . . . . ? 
 C41 P1 C2 C7 -164.2(5) . . . . ? 
 C31 P1 C2 C7 84.2(5) . . . . ? 
 Pd1 P1 C2 C7 -39.9(5) . . . . ? 
 C7 C2 C3 C4 1.7(9) . . . . ? 
 P1 C2 C3 C4 -179.8(5) . . . . ? 
 C2 C3 C4 C5 -0.3(10) . . . . ? 
 C3 C4 C5 C6 -1.1(10) . . . . ? 
 C4 C5 C6 C7 0.9(9) . . . . ? 
 C5 C6 C7 C2 0.6(9) . . . . ? 
 C5 C6 C7 C8 -177.2(5) . . . . ? 
 C3 C2 C7 C6 -1.9(8) . . . . ? 
 P1 C2 C7 C6 179.7(4) . . . . ? 
 C3 C2 C7 C8 175.8(5) . . . . ? 
 P1 C2 C7 C8 -2.7(7) . . . . ? 
 C6 C7 C8 O9 -133.0(6) . . . . ? 
 C2 C7 C8 O9 49.3(8) . . . . ? 
 C6 C7 C8 N10 45.8(7) . . . . ? 
 C2 C7 C8 N10 -131.9(6) . . . . ? 
 N10 C8 O9 Pd1 144.8(4) . . . . ? 
 C7 C8 O9 Pd1 -36.4(8) . . . . ? 
 C71 Pd1 O9 C8 171.8(12) . . . . ? 
 C72 Pd1 O9 C8 -174.6(5) . . . . ? 
 C73 Pd1 O9 C8 165.6(5) . . . . ? 
 P1 Pd1 O9 C8 -8.9(5) . . . . ? 
 O9 C8 N10 C11 -1.6(8) . . . . ? 
 C7 C8 N10 C11 179.5(5) . . . . ? 
 C8 N10 C11 C16 112.2(6) . . . . ? 
 C8 N10 C11 C12 -128.2(6) . . . . ? 
 N10 C11 C12 C13 -176.5(6) . . . . ? 
 C16 C11 C12 C13 -56.9(7) . . . . ? 
 C11 C12 C13 C14 58.5(8) . . . . ? 
 C12 C13 C14 C15 -58.4(8) . . . . ? 
 C13 C14 C15 C16 56.8(8) . . . . ? 
 C14 C15 C16 N17 -178.7(5) . . . . ? 
 C14 C15 C16 C11 -56.2(7) . . . . ? 
 N10 C11 C16 N17 -62.4(6) . . . . ? 
 C12 C11 C16 N17 177.9(5) . . . . ? 
 N10 C11 C16 C15 175.6(5) . . . . ? 
 C12 C11 C16 C15 55.9(6) . . . . ? 
 C15 C16 N17 C18 -135.6(5) . . . . ? 
 C11 C16 N17 C18 100.9(6) . . . . ? 
 C16 N17 C18 O19 -4.3(8) . . . . ? 
 C16 N17 C18 C20 177.7(4) . . . . ? 
 N17 C18 O19 Pd2 119.3(5) . . . . ? 
 C20 C18 O19 Pd2 -62.7(6) . . . . ? 
 C81 Pd2 O19 C18 -154.6(11) . . . . ? 
 C82 Pd2 O19 C18 -170.6(8) . . . . ? 
 C83 Pd2 O19 C18 -169.2(5) . . . . ? 
 P26 Pd2 O19 C18 10.3(4) . . . . ? 
 O19 C18 C20 C21 -121.0(6) . . . . ? 
 N17 C18 C20 C21 57.1(7) . . . . ? 
 O19 C18 C20 C25 58.9(7) . . . . ? 
 N17 C18 C20 C25 -123.1(6) . . . . ? 
 C25 C20 C21 C22 -1.9(8) . . . . ? 
 C18 C20 C21 C22 178.0(5) . . . . ? 
 C20 C21 C22 C23 1.0(8) . . . . ? 
 C21 C22 C23 C24 0.8(9) . . . . ? 
 C22 C23 C24 C25 -1.8(9) . . . . ? 
 C23 C24 C25 C20 0.9(8) . . . . ? 
 C23 C24 C25 P26 175.5(4) . . . . ? 
 C21 C20 C25 C24 0.9(8) . . . . ? 
 C18 C20 C25 C24 -178.9(5) . . . . ? 
 C21 C20 C25 P26 -173.9(4) . . . . ? 
 C18 C20 C25 P26 6.3(7) . . . . ? 
 C24 C25 P26 C61 9.9(5) . . . . ? 
 C20 C25 P26 C61 -175.5(4) . . . . ? 
 C24 C25 P26 C51 -103.3(5) . . . . ? 
 C20 C25 P26 C51 71.3(5) . . . . ? 
 C24 C25 P26 Pd2 137.5(4) . . . . ? 
 C20 C25 P26 Pd2 -47.8(4) . . . . ? 
 C81 Pd2 P26 C61 -26.4(3) . . . . ? 
 C82 Pd2 P26 C61 -21.9(9) . . . . ? 
 O19 Pd2 P26 C61 157.1(3) . . . . ? 
 C83 Pd2 P26 C61 -26.6(20) . . . . ? 
 C81 Pd2 P26 C25 -148.1(3) . . . . ? 
 C82 Pd2 P26 C25 -143.6(8) . . . . ? 
 O19 Pd2 P26 C25 35.4(2) . . . . ? 
 C83 Pd2 P26 C25 -148.3(19) . . . . ? 
 C81 Pd2 P26 C51 100.5(3) . . . . ? 
 C82 Pd2 P26 C51 105.0(9) . . . . ? 
 O19 Pd2 P26 C51 -76.0(2) . . . . ? 
 C83 Pd2 P26 C51 100.2(19) . . . . ? 
 C41 P1 C31 C36 -118.2(6) . . . . ? 
 C2 P1 C31 C36 -9.2(6) . . . . ? 
 Pd1 P1 C31 C36 108.4(5) . . . . ? 
 C41 P1 C31 C32 62.2(8) . . . . ? 
 C2 P1 C31 C32 171.2(7) . . . . ? 
 Pd1 P1 C31 C32 -71.2(8) . . . . ? 
 C36 C31 C32 C33 1.6(15) . . . . ? 
 P1 C31 C32 C33 -178.8(10) . . . . ? 
 C31 C32 C33 C34 -2.8(21) . . . . ? 
 C32 C33 C34 C35 1.2(21) . . . . ? 
 C33 C34 C35 C36 1.6(16) . . . . ? 
 C32 C31 C36 C35 0.9(11) . . . . ? 
 P1 C31 C36 C35 -178.7(5) . . . . ? 
 C34 C35 C36 C31 -2.6(12) . . . . ? 
 C31 P1 C41 C46 15.2(9) . . . . ? 
 C2 P1 C41 C46 -93.6(8) . . . . ? 
 Pd1 P1 C41 C46 148.6(7) . . . . ? 
 C31 P1 C41 C42 -171.2(6) . . . . ? 
 C2 P1 C41 C42 80.0(6) . . . . ? 
 Pd1 P1 C41 C42 -37.9(7) . . . . ? 
 C46 C41 C42 C43 1.7(13) . . . . ? 
 P1 C41 C42 C43 -172.5(7) . . . . ? 
 C41 C42 C43 C44 -4.4(13) . . . . ? 
 C42 C43 C44 C45 3.6(16) . . . . ? 
 C43 C44 C45 C46 0.1(16) . . . . ? 
 C42 C41 C46 C45 2.2(13) . . . . ? 
 P1 C41 C46 C45 175.7(7) . . . . ? 
 C44 C45 C46 C41 -3.1(15) . . . . ? 
 C61 P26 C51 C52 89.6(6) . . . . ? 
 C25 P26 C51 C52 -156.9(5) . . . . ? 
 Pd2 P26 C51 C52 -42.5(6) . . . . ? 
 C61 P26 C51 C56 -95.2(6) . . . . ? 
 C25 P26 C51 C56 18.3(6) . . . . ? 
 Pd2 P26 C51 C56 132.8(5) . . . . ? 
 C56 C51 C52 C53 1.3(11) . . . . ? 
 P26 C51 C52 C53 176.7(6) . . . . ? 
 C51 C52 C53 C54 -1.1(11) . . . . ? 
 C52 C53 C54 C55 1.9(11) . . . . ? 
 C53 C54 C55 C56 -3.1(12) . . . . ? 
 C54 C55 C56 C51 3.2(12) . . . . ? 
 C52 C51 C56 C55 -2.3(10) . . . . ? 
 P26 C51 C56 C55 -177.6(6) . . . . ? 
 C25 P26 C61 C66 -91.9(6) . . . . ? 
 C51 P26 C61 C66 17.4(6) . . . . ? 
 Pd2 P26 C61 C66 147.0(5) . . . . ? 
 C25 P26 C61 C62 91.7(5) . . . . ? 
 C51 P26 C61 C62 -158.9(5) . . . . ? 
 Pd2 P26 C61 C62 -29.3(6) . . . . ? 
 C66 C61 C62 C63 1.2(10) . . . . ? 
 P26 C61 C62 C63 177.6(5) . . . . ? 
 C61 C62 C63 C64 0.4(11) . . . . ? 
 C62 C63 C64 C65 -2.5(12) . . . . ? 
 C63 C64 C65 C66 3.0(13) . . . . ? 
 C62 C61 C66 C65 -0.7(11) . . . . ? 
 P26 C61 C66 C65 -177.0(6) . . . . ? 
 C64 C65 C66 C61 -1.3(13) . . . . ? 
 O9 Pd1 C71 C72 17.5(16) . . . . ? 
 C72 Pd1 C71 C72 0.000(1) . . . . ? 
 C73 Pd1 C71 C72 24.1(6) . . . . ? 
 P1 Pd1 C71 C72 -161.8(6) . . . . ? 
 Pd1 C71 C72 C73 -51.7(9) . . . . ? 
 Pd1 C71 C72 Pd1 0.0 . . . . ? 
 C71 Pd1 C72 C73 138.9(10) . . . . ? 
 O9 Pd1 C72 C73 -35.7(8) . . . . ? 
 C73 Pd1 C72 C73 0.000(2) . . . . ? 
 P1 Pd1 C72 C73 166.5(5) . . . . ? 
 C71 Pd1 C72 C71 0.0 . . . . ? 
 O9 Pd1 C72 C71 -174.6(5) . . . . ? 
 C73 Pd1 C72 C71 -138.9(10) . . . . ? 
 P1 Pd1 C72 C71 27.6(8) . . . . ? 
 C71 C72 C73 Pd1 48.4(8) . . . . ? 
 Pd1 C72 C73 Pd1 0.0 . . . . ? 
 C71 Pd1 C73 C72 -25.7(7) . . . . ? 
 O9 Pd1 C73 C72 152.7(6) . . . . ? 
 C72 Pd1 C73 C72 0.000(2) . . . . ? 
 P1 Pd1 C73 C72 -60.2(21) . . . . ? 
 C82 Pd2 C81 C82 0.000(2) . . . . ? 
 O19 Pd2 C81 C82 -20.2(17) . . . . ? 
 C83 Pd2 C81 C82 -4.7(10) . . . . ? 
 P26 Pd2 C81 C82 175.3(9) . . . . ? 
 Pd2 C81 C82 C83 15.4(30) . . . . ? 
 Pd2 C81 C82 Pd2 0.000(1) . . . . ? 
 C81 Pd2 C82 C83 -171.6(17) . . . . ? 
 O19 Pd2 C82 C83 2.5(14) . . . . ? 
 C83 Pd2 C82 C83 0.000(1) . . . . ? 
 P26 Pd2 C82 C83 -178.8(6) . . . . ? 
 C81 Pd2 C82 C81 0.000(2) . . . . ? 
 O19 Pd2 C82 C81 174.1(5) . . . . ? 
 C83 Pd2 C82 C81 171.6(17) . . . . ? 
 P26 Pd2 C82 C81 -7.2(14) . . . . ? 
 C81 C82 C83 Pd2 -14.8(29) . . . . ? 
 Pd2 C82 C83 Pd2 0.000(1) . . . . ? 
 C81 Pd2 C83 C82 5.4(11) . . . . ? 
 C82 Pd2 C83 C82 0.000(2) . . . . ? 
 O19 Pd2 C83 C82 -178.1(11) . . . . ? 
 P26 Pd2 C83 C82 5.7(26) . . . . ? 
 O95 S90 C91 F92 176.9(6) . . . . ? 
 O97 S90 C91 F92 58.8(7) . . . . ? 
 O96 S90 C91 F92 -59.4(7) . . . . ? 
 O95 S90 C91 F94 57.9(7) . . . . ? 
 O97 S90 C91 F94 -60.2(7) . . . . ? 
 O96 S90 C91 F94 -178.4(6) . . . . ? 
 O95 S90 C91 F93 -62.2(6) . . . . ? 
 O97 S90 C91 F93 179.7(5) . . . . ? 
 O96 S90 C91 F93 61.5(6) . . . . ? 
 O103 S1 C101 F101 160.0(16) . . . . ? 
 O101 S1 C101 F101 -50.8(16) . . . . ? 
 O102 S1 C101 F101 52.0(14) . . . . ? 
 F103 S1 C101 F101 -127.3(16) . . . . ? 
 O103 S1 C101 F102 44.9(19) . . . . ? 
 O101 S1 C101 F102 -165.9(10) . . . . ? 
 O102 S1 C101 F102 -63.1(12) . . . . ? 
 F103 S1 C101 F102 117.6(13) . . . . ? 
 O103 S1 C101 F103 -72.7(15) . . . . ? 
 O101 S1 C101 F103 76.5(9) . . . . ? 
 O102 S1 C101 F103 179.3(10) . . . . ? 
 F103 S1 C101 F103 0.000(2) . . . . ? 
 F101 C101 F103 S1 105.7(17) . . . . ? 
 F102 C101 F103 S1 -104.1(15) . . . . ? 
 S1 C101 F103 S1 0.000(1) . . . . ? 
 O103 S1 F103 C101 120.3(13) . . . . ? 
 O101 S1 F103 C101 -111.6(8) . . . . ? 
 O102 S1 F103 C101 -0.7(10) . . . . ? 
 C101 S1 F103 C101 0.000(2) . . . . ? 
 
_refine_diff_density_max    1.275 
_refine_diff_density_min   -1.139 
_refine_diff_density_rms    0.104 

#===END
 
data_Trostl 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C68.46 H60 N4.23 O3 P3' 
_chemical_formula_weight          1082.83 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
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' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2 
  
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                    17.8937(5) 
_cell_length_b                    31.1163(9) 
_cell_length_c                    10.8869(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6061.7(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     153 
_cell_measurement_theta_min       1.75 
_cell_measurement_theta_max       27.5
  
_exptl_crystal_description        Rectangular 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           .14 
_exptl_crystal_size_mid           .30 
_exptl_crystal_size_min           .42 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.187   
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2277 
_exptl_absorpt_coefficient_mu     0.147 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(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        'Siemens SMART Area Detector' 
_diffrn_measurement_method        '\w rotation with narrow frames' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             38625 
_diffrn_reflns_av_R_equivalents   0.0753 
_diffrn_reflns_av_sigmaI/netI     0.1106 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -27 
_diffrn_reflns_limit_k_max        40 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.73 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              13780 
_reflns_number_observed           7876 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'SMART (Siemens, 1995b)' 
_computing_cell_refinement        'SMART (Siemens, 1995b)' 
_computing_data_reduction         'SMART (Siemens, 1995b)' 
_computing_structure_solution     'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'
   
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0449P)^2^+0.0000P] 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     noref
_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    0.06(8) 
_refine_ls_number_reflns          13780 
_refine_ls_number_parameters      710 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1277 
_refine_ls_R_factor_obs           0.0587 
_refine_ls_wR_factor_all          0.1207 
_refine_ls_wR_factor_obs          0.0983 
_refine_ls_goodness_of_fit_all    0.978 
_refine_ls_goodness_of_fit_obs    1.072 
_refine_ls_restrained_S_all       0.978 
_refine_ls_restrained_S_obs       1.072 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
P1A P -1.02280(5) -0.32827(3) 0.96167(9) 0.0361(2) Uani 1 d . . 
P1 P -0.73840(5) 0.09413(3) 0.95491(9) 0.0404(2) Uani 1 d . . 
C2A C -0.9640(2) -0.36992(10) 0.8890(3) 0.0331(8) Uani 1 d . . 
C2 C -0.7778(2) 0.06264(11) 1.0812(3) 0.0401(9) Uani 1 d . . 
C3A C -0.9237(2) -0.36084(12) 0.7814(3) 0.0416(9) Uani 1 d . . 
H3AA H -0.9208(2) -0.33191(12) 0.7539(3) 0.050 Uiso 1 calc R . 
C3 C -0.8135(2) 0.08159(13) 1.1820(3) 0.0500(10) Uani 1 d . . 
H3A H -0.8202(2) 0.11187(13) 1.1833(3) 0.060 Uiso 1 calc R . 
C4A C -0.8878(2) -0.39256(12) 0.7137(3) 0.0439(9) Uani 1 d . . 
H4AA H -0.8607(2) -0.38505(12) 0.6418(3) 0.053 Uiso 1 calc R . 
C4 C -0.8390(3) 0.05757(15) 1.2787(4) 0.0773(15) Uani 1 d . . 
H4A H -0.8634(3) 0.07132(15) 1.3455(4) 0.093 Uiso 1 calc R . 
C5A C -0.8914(2) -0.43507(12) 0.7507(3) 0.0436(9) Uani 1 d . . 
H5AA H -0.8685(2) -0.45710(12) 0.7034(3) 0.052 Uiso 1 calc R . 
C5 C -0.8296(3) 0.0139(2) 1.2800(4) 0.096(2) Uani 1 d . . 
H5A H -0.8455(3) -0.0024(2) 1.3491(4) 0.116 Uiso 1 calc R . 
C6A C -0.9293(2) -0.44475(11) 0.8590(3) 0.0347(8) Uani 1 d . . 
H6AA H -0.9306(2) -0.47367(11) 0.8869(3) 0.042 Uiso 1 calc R . 
C6 C -0.7971(3) -0.00658(13) 1.1810(3) 0.0657(13) Uani 1 d . . 
H6A H -0.7924(3) -0.03699(13) 1.1807(3) 0.079 Uiso 1 calc R . 
C7 C -0.7715(2) 0.01704(11) 1.0828(3) 0.0405(9) Uani 1 d . . 
C7A C -0.9652(2) -0.41322(10) 0.9272(3) 0.0327(8) Uani 1 d . . 
C8A C -1.0058(2) -0.42628(9) 1.0438(3) 0.0321(8) Uani 1 d . . 
C8 C -0.7333(2) -0.00578(10) 0.9764(3) 0.0348(8) Uani 1 d . . 
O9A O -1.06609(11) -0.40946(7) 1.0711(2) 0.0388(6) Uani 1 d . . 
O9 O -0.67196(13) 0.00557(8) 0.9389(2) 0.0540(7) Uani 1 d . . 
N10A N -0.97234(14) -0.45699(8) 1.1099(2) 0.0329(6) Uani 1 d . . 
H10A H -0.92824(14) -0.46631(8) 1.0860(2) 0.039 Uiso 1 calc R . 
N10 N -0.77193(14) -0.03833(8) 0.9300(2) 0.0368(7) Uani 1 d . . 
H10B H -0.81590(14) -0.04440(8) 0.9618(2) 0.044 Uiso 1 calc R . 
C11A C -1.0057(2) -0.47571(9) 1.2196(3) 0.0323(8) Uani 1 d . . 
H11B H -1.0606(2) -0.46980(9) 1.2179(3) 0.039 Uiso 1 calc R . 
C11 C -0.7444(2) -0.06457(10) 0.8281(3) 0.0332(8) Uani 1 d . . 
H11C H -0.6894(2) -0.05956(10) 0.8200(3) 0.040 Uiso 1 calc R . 
C12A C -0.9732(2) -0.45546(11) 1.3357(3) 0.0432(9) Uani 1 d . . 
H12A H -0.9839(2) -0.42425(11) 1.3358(3) 0.052 Uiso 1 calc R . 
H12B H -0.9183(2) -0.45925(11) 1.3361(3) 0.052 Uiso 1 calc R . 
C12 C -0.7814(2) -0.05177(11) 0.7080(3) 0.0455(9) Uani 1 d . . 
H12C H -0.8364(2) -0.05362(11) 0.7171(3) 0.055 Uiso 1 calc R . 
H12D H -0.7685(2) -0.02159(11) 0.6885(3) 0.055 Uiso 1 calc R . 
C13 C -0.7567(2) -0.08059(11) 0.6029(3) 0.0497(10) Uani 1 d . . 
H13A H -0.7026(2) -0.07662(11) 0.5880(3) 0.060 Uiso 1 calc R . 
H13B H -0.7838(2) -0.07252(11) 0.5271(3) 0.060 Uiso 1 calc R . 
C13A C -1.0063(2) -0.47587(11) 1.4513(3) 0.0543(10) Uani 1 d . . 
H13E H -0.9826(2) -0.46308(11) 1.5249(3) 0.065 Uiso 1 calc R . 
H13F H -1.0606(2) -0.46982(11) 1.4549(3) 0.065 Uiso 1 calc R . 
C14 C -0.7723(2) -0.12756(11) 0.6335(3) 0.0470(10) Uani 1 d . . 
H14A H -0.7552(2) -0.14603(11) 0.5651(3) 0.056 Uiso 1 calc R . 
H14B H -0.8268(2) -0.13186(11) 0.6436(3) 0.056 Uiso 1 calc R . 
C15 C -0.7321(2) -0.14052(10) 0.7518(3) 0.0405(8) Uani 1 d . . 
H15A H -0.7433(2) -0.17095(10) 0.7709(3) 0.049 Uiso 1 calc R . 
H15B H -0.6775(2) -0.13775(10) 0.7401(3) 0.049 Uiso 1 calc R . 
C16 C -0.7568(2) -0.11224(10) 0.8585(3) 0.0334(8) Uani 1 d . . 
H16A H -0.8115(2) -0.11684(10) 0.8717(3) 0.040 Uiso 1 calc R . 
N17 N -0.71797(14) -0.12323(8) 0.9722(2) 0.0350(7) Uani 1 d . . 
H17A H -0.66894(14) -0.12539(8) 0.9708(2) 0.042 Uiso 1 calc R . 
C18 C -0.7537(2) -0.13018(10) 1.0784(3) 0.0351(8) Uani 1 d . . 
O19 O -0.82197(12) -0.13473(9) 1.0852(2) 0.0515(7) Uani 1 d . . 
C20 C -0.7059(2) -0.13317(11) 1.1908(3) 0.0322(8) Uani 1 d . . 
C21 C -0.6496(2) -0.10280(11) 1.2089(3) 0.0357(8) Uani 1 d . . 
H21A H -0.6419(2) -0.08093(11) 1.1493(3) 0.043 Uiso 1 calc R . 
C22 C -0.6049(2) -0.10409(12) 1.3120(3) 0.0421(9) Uani 1 d . . 
H22A H -0.5674(2) -0.08290(12) 1.3244(3) 0.051 Uiso 1 calc R . 
C23 C -0.6152(2) -0.13655(12) 1.3972(3) 0.0453(9) Uani 1 d . . 
H23A H -0.5842(2) -0.13800(12) 1.4679(3) 0.054 Uiso 1 calc R . 
C24 C -0.6712(2) -0.16714(11) 1.3794(3) 0.0388(8) Uani 1 d . . 
H24A H -0.6765(2) -0.18978(11) 1.4373(3) 0.047 Uiso 1 calc R . 
C25 C -0.7193(2) -0.16539(10) 1.2794(3) 0.0316(8) Uani 1 d . . 
P26 P -0.79398(5) -0.20541(3) 1.25213(8) 0.0373(2) Uani 1 d . . 
C31 C -0.7928(2) 0.07386(10) 0.8241(3) 0.0358(8) Uani 1 d . . 
C31A C -0.9829(2) -0.27939(10) 0.8955(3) 0.0375(8) Uani 1 d . . 
C32 C -0.8650(2) 0.05704(11) 0.8320(3) 0.0424(9) Uani 1 d . . 
H32A H -0.8876(2) 0.05346(11) 0.9103(3) 0.051 Uiso 1 calc R . 
C32A C -1.0104(2) -0.26711(11) 0.7797(3) 0.0506(10) Uani 1 d . . 
H32B H -1.0471(2) -0.28439(11) 0.7404(3) 0.061 Uiso 1 calc R . 
C33 C -0.9041(2) 0.04551(12) 0.7275(3) 0.0518(10) Uani 1 d . . 
H33A H -0.9535(2) 0.03453(12) 0.7344(3) 0.062 Uiso 1 calc R . 
C33A C -0.9849(2) -0.23014(13) 0.7219(4) 0.0625(12) Uani 1 d . . 
H33B H -1.0031(2) -0.22276(13) 0.6427(4) 0.075 Uiso 1 calc R . 
C34 C -0.8715(2) 0.04996(13) 0.6130(4) 0.0589(11) Uani 1 d . . 
H34A H -0.8984(2) 0.04198(13) 0.5413(4) 0.071 Uiso 1 calc R . 
C34A C -0.9335(2) -0.20427(13) 0.7788(4) 0.0645(12) Uani 1 d . . 
H34B H -0.9167(2) -0.17885(13) 0.7391(4) 0.077 Uiso 1 calc R . 
C35 C -0.7998(3) 0.06596(13) 0.6027(4) 0.0613(12) Uani 1 d . . 
H35A H -0.7773(3) 0.06892(13) 0.5242(4) 0.074 Uiso 1 calc R . 
C35A C -0.9059(2) -0.21490(13) 0.8938(4) 0.0573(11) Uani 1 d . . 
H35B H -0.8708(2) -0.19674(13) 0.9337(4) 0.069 Uiso 1 calc R . 
C36 C -0.7609(2) 0.07768(11) 0.7073(3) 0.0505(10) Uani 1 d . . 
H36A H -0.7115(2) 0.08855(11) 0.6996(3) 0.061 Uiso 1 calc R . 
C36A C -0.9303(2) -0.25269(11) 0.9502(4) 0.0450(9) Uani 1 d . . 
H36B H -0.9105(2) -0.26034(11) 1.0281(4) 0.054 Uiso 1 calc R . 
C41A C -0.9918(2) -0.32515(10) 1.1229(3) 0.0374(8) Uani 1 d . . 
C41 C -0.7831(2) 0.14635(11) 0.9803(3) 0.0393(9) Uani 1 d . . 
C42A C -0.9216(2) -0.33672(11) 1.1665(4) 0.0460(9) Uani 1 d . . 
H42A H -0.8850(2) -0.34749(11) 1.1113(4) 0.055 Uiso 1 calc R . 
C42 C -0.8530(2) 0.15820(12) 0.9378(4) 0.0584(11) Uani 1 d . . 
H42B H -0.8820(2) 0.13793(12) 0.8931(4) 0.070 Uiso 1 calc R . 
C43A C -0.9045(2) -0.33252(12) 1.2919(4) 0.0551(11) Uani 1 d . . 
H43A H -0.8561(2) -0.33995(12) 1.3206(4) 0.066 Uiso 1 calc R . 
C43 C -0.8817(2) 0.19872(14) 0.9586(5) 0.0795(14) Uani 1 d . . 
H43B H -0.9306(2) 0.20574(14) 0.9310(5) 0.095 Uiso 1 calc R . 
C44 C -0.8394(2) 0.22899(14) 1.0195(4) 0.0680(13) Uani 1 d . . 
H44A H -0.8582(2) 0.25727(14) 1.0310(4) 0.082 Uiso 1 calc R . 
C44A C -0.9570(2) -0.31783(12) 1.3730(4) 0.0582(11) Uani 1 d . . 
H44B H -0.9455(2) -0.31550(12) 1.4580(4) 0.070 Uiso 1 calc R . 
C45A C -1.0267(2) -0.30648(12) 1.3305(4) 0.0573(11) Uani 1 d . . 
H45A H -1.0631(2) -0.29589(12) 1.3862(4) 0.069 Uiso 1 calc R . 
C45 C -0.7710(2) 0.21829(13) 1.0631(4) 0.0681(12) Uani 1 d . . 
H45B H -0.7425(2) 0.23888(13) 1.1074(4) 0.082 Uiso 1 calc R . 
C46A C -1.0440(2) -0.31039(11) 1.2065(3) 0.0455(9) Uani 1 d . . 
H46A H -1.0926(2) -0.30278(11) 1.1788(3) 0.055 Uiso 1 calc R . 
C46 C -0.7420(2) 0.17738(12) 1.0433(4) 0.0593(11) Uani 1 d . . 
H46B H -0.6936(2) 0.17050(12) 1.0732(4) 0.071 Uiso 1 calc R . 
C51 C -0.7716(2) -0.24472(11) 1.3738(3) 0.0440(9) Uani 1 d . . 
C52 C -0.8020(2) -0.24553(13) 1.4910(4) 0.0539(11) Uani 1 d . . 
H52A H -0.8367(2) -0.22400(13) 1.5147(4) 0.065 Uiso 1 calc R . 
C53 C -0.7823(2) -0.2772(2) 1.5739(4) 0.0761(14) Uani 1 d . . 
H53A H -0.8040(2) -0.2774(2) 1.6535(4) 0.091 Uiso 1 calc R . 
C54 C -0.7318(3) -0.3085(2) 1.5425(6) 0.089(2) Uani 1 d . . 
H54A H -0.7177(3) -0.3299(2) 1.6005(6) 0.107 Uiso 1 calc R . 
C55 C -0.7015(2) -0.30868(14) 1.4253(6) 0.083(2) Uani 1 d . . 
H55A H -0.6668(2) -0.33040(14) 1.4024(6) 0.100 Uiso 1 calc R . 
C56 C -0.7216(2) -0.27716(13) 1.3412(4) 0.0617(12) Uani 1 d . . 
H56A H -0.7011(2) -0.27771(13) 1.2608(4) 0.074 Uiso 1 calc R . 
C61 C -0.8769(2) -0.17949(11) 1.3192(3) 0.0353(8) Uani 1 d . . 
C62 C -0.9440(2) -0.20217(13) 1.3120(4) 0.0563(11) Uani 1 d . . 
H62A H -0.9455(2) -0.22927(13) 1.2719(4) 0.068 Uiso 1 calc R . 
C63 C -1.0087(2) -0.1852(2) 1.3635(4) 0.0697(13) Uani 1 d . . 
H63A H -1.0539(2) -0.2011(2) 1.3596(4) 0.084 Uiso 1 calc R . 
C64 C -1.0081(2) -0.14604(15) 1.4196(4) 0.0641(12) Uani 1 d . . 
H64A H -1.0526(2) -0.13489(15) 1.4550(4) 0.077 Uiso 1 calc R . 
C65 C -0.9428(2) -0.12268(14) 1.4248(4) 0.0590(11) Uani 1 d . . 
H65A H -0.9422(2) -0.09513(14) 1.4624(4) 0.071 Uiso 1 calc R . 
C66 C -0.8774(2) -0.13967(13) 1.3745(3) 0.0467(10) Uani 1 d . . 
H66A H -0.8324(2) -0.12350(13) 1.3785(3) 0.056 Uiso 1 calc R . 
C71 C -0.9876(3) -0.1175(2) 0.0950(5) 0.112(2) Uani 1 d . 1 
C71A C -1.0000 0.0000 0.1859(30) 0.207(13) Uiso 0.458(8) d SP 2 
C72 C -0.9633(3) -0.0853(2) 0.0125(6) 0.108(2) Uani 1 d . 1 
C72A C -1.0000 0.0000 0.3180(17) 0.083(5) Uiso 0.458(8) d SP 2 
N73 N -0.9426(2) -0.0576(2) -0.0562(6) 0.149(3) Uani 1 d . 1 
N73A N -1.0000 0.0000 0.4195(15) 0.116(6) Uiso 0.458(8) d SP 2 
 
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 
P1A 0.0332(4) 0.0306(5) 0.0445(5) 0.0047(5) -0.0023(4) -0.0004(4) 
P1 0.0316(4) 0.0383(5) 0.0512(6) -0.0071(5) -0.0027(5) 0.0025(4) 
C2A 0.026(2) 0.032(2) 0.042(2) 0.006(2) -0.004(2) -0.0023(15) 
C2 0.040(2) 0.046(2) 0.034(2) -0.007(2) -0.011(2) 0.013(2) 
C3A 0.036(2) 0.041(2) 0.048(2) 0.009(2) 0.001(2) -0.005(2) 
C3 0.066(3) 0.049(2) 0.035(2) -0.009(2) -0.009(2) 0.017(2) 
C4A 0.042(2) 0.053(2) 0.037(2) 0.001(2) 0.004(2) 0.001(2) 
C4 0.135(4) 0.065(3) 0.032(2) -0.005(2) 0.021(3) 0.035(3) 
C5A 0.037(2) 0.049(2) 0.044(2) -0.005(2) -0.003(2) 0.008(2) 
C5 0.171(5) 0.078(4) 0.040(3) 0.011(2) 0.035(3) 0.049(4) 
C6A 0.032(2) 0.032(2) 0.040(2) 0.004(2) -0.007(2) 0.003(2) 
C6 0.109(4) 0.050(3) 0.038(2) 0.003(2) 0.010(3) 0.023(3) 
C7 0.046(2) 0.043(2) 0.032(2) -0.001(2) -0.004(2) 0.005(2) 
C7A 0.027(2) 0.035(2) 0.036(2) 0.001(2) -0.0046(15) 0.000(2) 
C8A 0.030(2) 0.025(2) 0.042(2) -0.006(2) -0.004(2) -0.0039(15) 
C8 0.035(2) 0.033(2) 0.036(2) -0.002(2) -0.003(2) 0.003(2) 
O9A 0.0322(12) 0.0359(13) 0.0482(15) 0.0066(12) -0.0021(11) 0.0057(11) 
O9 0.0364(13) 0.048(2) 0.078(2) -0.022(2) 0.0063(14) -0.0110(12) 
N10A 0.0288(13) 0.0294(14) 0.040(2) 0.0044(14) 0.0002(13) 0.0061(13) 
N10 0.0341(14) 0.039(2) 0.037(2) -0.0065(14) 0.0091(13) -0.0089(14) 
C11A 0.030(2) 0.032(2) 0.035(2) 0.0008(15) 0.003(2) 0.007(2) 
C11 0.036(2) 0.037(2) 0.027(2) -0.003(2) 0.004(2) -0.010(2) 
C12A 0.050(2) 0.041(2) 0.039(2) -0.010(2) -0.004(2) 0.004(2) 
C12 0.057(2) 0.039(2) 0.040(2) 0.004(2) -0.001(2) -0.005(2) 
C13 0.066(2) 0.049(2) 0.033(2) 0.003(2) 0.001(2) -0.013(2) 
C13A 0.060(2) 0.068(2) 0.035(2) -0.010(2) -0.002(2) 0.011(2) 
C14 0.063(2) 0.047(2) 0.031(2) -0.009(2) 0.000(2) -0.007(2) 
C15 0.050(2) 0.033(2) 0.038(2) -0.008(2) 0.004(2) -0.005(2) 
C16 0.032(2) 0.041(2) 0.026(2) 0.000(2) -0.0016(15) -0.006(2) 
N17 0.0272(14) 0.048(2) 0.030(2) 0.0019(13) 0.0016(13) -0.0063(13) 
C18 0.035(2) 0.034(2) 0.036(2) 0.003(2) 0.003(2) -0.003(2) 
O19 0.0302(12) 0.089(2) 0.0353(15) 0.0159(14) 0.0012(11) -0.0083(13) 
C20 0.027(2) 0.043(2) 0.027(2) -0.006(2) -0.0002(15) 0.002(2) 
C21 0.034(2) 0.044(2) 0.029(2) 0.001(2) 0.005(2) -0.003(2) 
C22 0.032(2) 0.054(2) 0.041(2) -0.009(2) 0.002(2) -0.010(2) 
C23 0.040(2) 0.060(2) 0.035(2) -0.002(2) -0.007(2) -0.003(2) 
C24 0.036(2) 0.047(2) 0.033(2) 0.002(2) 0.002(2) 0.005(2) 
C25 0.028(2) 0.039(2) 0.027(2) 0.001(2) -0.0003(14) 0.002(2) 
P26 0.0339(4) 0.0390(5) 0.0391(5) 0.0016(4) -0.0002(4) -0.0005(4) 
C31 0.037(2) 0.033(2) 0.038(2) -0.002(2) 0.003(2) 0.001(2) 
C31A 0.038(2) 0.029(2) 0.045(2) 0.003(2) 0.002(2) 0.003(2) 
C32 0.044(2) 0.049(2) 0.034(2) -0.002(2) -0.003(2) -0.006(2) 
C32A 0.057(2) 0.040(2) 0.055(3) 0.009(2) -0.006(2) 0.002(2) 
C33 0.050(2) 0.061(3) 0.045(2) -0.003(2) -0.008(2) -0.007(2) 
C33A 0.069(3) 0.056(3) 0.063(3) 0.025(2) -0.005(2) 0.006(2) 
C34 0.078(3) 0.062(3) 0.036(2) -0.003(2) -0.013(2) 0.001(3) 
C34A 0.061(3) 0.047(3) 0.086(3) 0.020(3) 0.012(3) -0.006(2) 
C35 0.094(3) 0.059(3) 0.031(2) 0.001(2) 0.009(2) -0.001(3) 
C35A 0.048(2) 0.049(2) 0.075(3) 0.005(2) 0.003(2) -0.012(2) 
C36 0.056(2) 0.045(2) 0.050(2) 0.004(2) 0.016(2) -0.002(2) 
C36A 0.039(2) 0.037(2) 0.059(2) 0.008(2) 0.002(2) 0.000(2) 
C41A 0.039(2) 0.025(2) 0.048(2) 0.006(2) -0.001(2) 0.001(2) 
C41 0.035(2) 0.040(2) 0.043(2) -0.004(2) -0.001(2) 0.001(2) 
C42A 0.045(2) 0.039(2) 0.054(3) -0.003(2) -0.006(2) 0.005(2) 
C42 0.049(2) 0.051(2) 0.075(3) -0.012(2) -0.015(2) 0.012(2) 
C43A 0.054(2) 0.040(2) 0.071(3) 0.000(2) -0.021(2) 0.000(2) 
C43 0.070(3) 0.065(3) 0.103(4) -0.024(3) -0.031(3) 0.030(3) 
C44 0.072(3) 0.053(3) 0.080(3) -0.015(2) -0.002(3) 0.025(2) 
C44A 0.081(3) 0.043(2) 0.050(3) 0.001(2) -0.005(2) -0.012(2) 
C45A 0.071(3) 0.054(3) 0.047(3) 0.005(2) 0.009(2) -0.003(2) 
C45 0.067(3) 0.051(2) 0.087(3) -0.031(2) -0.012(3) 0.013(2) 
C46A 0.048(2) 0.039(2) 0.049(2) 0.011(2) -0.001(2) -0.002(2) 
C46 0.044(2) 0.056(2) 0.078(3) -0.021(2) -0.017(2) 0.012(2) 
C51 0.036(2) 0.040(2) 0.057(3) 0.010(2) -0.009(2) -0.008(2) 
C52 0.051(2) 0.057(3) 0.054(3) 0.016(2) -0.005(2) -0.004(2) 
C53 0.067(3) 0.084(3) 0.077(3) 0.043(3) -0.022(3) -0.014(3) 
C54 0.065(3) 0.078(4) 0.123(5) 0.056(4) -0.028(3) -0.007(3) 
C55 0.058(3) 0.051(3) 0.140(5) 0.024(3) -0.023(3) 0.008(2) 
C56 0.043(2) 0.049(2) 0.093(3) 0.010(2) -0.004(2) 0.001(2) 
C61 0.035(2) 0.039(2) 0.032(2) 0.013(2) 0.005(2) 0.001(2) 
C62 0.041(2) 0.045(2) 0.083(3) 0.015(2) 0.002(2) -0.001(2) 
C63 0.037(2) 0.074(3) 0.099(4) 0.031(3) 0.015(2) 0.001(2) 
C64 0.052(3) 0.074(3) 0.066(3) 0.019(3) 0.022(2) 0.021(2) 
C65 0.058(3) 0.063(3) 0.057(3) -0.002(2) 0.008(2) 0.017(2) 
C66 0.040(2) 0.064(3) 0.036(2) -0.003(2) 0.002(2) 0.001(2) 
C71 0.053(3) 0.174(6) 0.109(4) 0.085(4) 0.006(3) -0.005(3) 
C72 0.031(3) 0.171(7) 0.124(5) 0.026(5) -0.013(3) 0.010(3) 
N73 0.053(3) 0.220(7) 0.174(6) 0.082(5) 0.000(3) -0.004(3) 
 
_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 
P1A C31A 1.828(3) . ? 
P1A C41A 1.843(3) . ? 
P1A C2A 1.847(3) . ? 
P1 C2 1.830(4) . ? 
P1 C41 1.832(3) . ? 
P1 C31 1.837(3) . ? 
C2A C3A 1.405(4) . ? 
C2A C7A 1.411(4) . ? 
C2 C3 1.400(5) . ? 
C2 C7 1.423(4) . ? 
C3A C4A 1.388(5) . ? 
C3 C4 1.370(5) . ? 
C4A C5A 1.384(5) . ? 
C4 C5 1.370(6) . ? 
C5A C6A 1.394(5) . ? 
C5 C6 1.379(5) . ? 
C6A C7A 1.388(4) . ? 
C6 C7 1.376(5) . ? 
C7 C8 1.520(4) . ? 
C7A C8A 1.517(4) . ? 
C8A O9A 1.236(3) . ? 
C8A N10A 1.337(4) . ? 
C8 O9 1.224(4) . ? 
C8 N10 1.326(4) . ? 
N10A C11A 1.457(4) . ? 
N10 C11 1.463(4) . ? 
C11A C11A 1.526(6) 2_345 ? 
C11A C12A 1.527(4) . ? 
C11 C12 1.520(4) . ? 
C11 C16 1.536(4) . ? 
C12A C13A 1.529(5) . ? 
C12 C13 1.519(5) . ? 
C13 C14 1.525(5) . ? 
C13A C13A 1.519(7) 2_345 ? 
C14 C15 1.529(4) . ? 
C15 C16 1.522(4) . ? 
C16 N17 1.459(4) . ? 
N17 C18 1.339(4) . ? 
C18 O19 1.232(4) . ? 
C18 C20 1.496(4) . ? 
C20 C21 1.396(4) . ? 
C20 C25 1.411(4) . ? 
C21 C22 1.379(4) . ? 
C22 C23 1.384(5) . ? 
C23 C24 1.395(5) . ? 
C24 C25 1.389(4) . ? 
C25 P26 1.851(3) . ? 
P26 C61 1.841(3) . ? 
P26 C51 1.847(4) . ? 
C31 C32 1.397(4) . ? 
C31 C36 1.399(4) . ? 
C31A C36A 1.389(4) . ? 
C31A C32A 1.407(5) . ? 
C32 C33 1.383(5) . ? 
C32A C33A 1.389(5) . ? 
C33 C34 1.384(5) . ? 
C33A C34A 1.370(5) . ? 
C34 C35 1.380(5) . ? 
C34A C35A 1.387(5) . ? 
C35 C36 1.383(5) . ? 
C35A C36A 1.397(5) . ? 
C41A C46A 1.384(4) . ? 
C41A C42A 1.391(4) . ? 
C41 C42 1.385(4) . ? 
C41 C46 1.394(4) . ? 
C42A C43A 1.406(5) . ? 
C42 C43 1.380(5) . ? 
C43A C44A 1.368(5) . ? 
C43 C44 1.378(5) . ? 
C44 C45 1.355(5) . ? 
C44A C45A 1.375(5) . ? 
C45A C46A 1.390(5) . ? 
C45 C46 1.391(5) . ? 
C51 C52 1.387(5) . ? 
C51 C56 1.395(5) . ? 
C52 C53 1.383(5) . ? 
C53 C54 1.372(6) . ? 
C54 C55 1.387(7) . ? 
C55 C56 1.389(6) . ? 
C61 C66 1.378(5) . ? 
C61 C62 1.394(4) . ? 
C62 C63 1.390(5) . ? 
C63 C64 1.363(6) . ? 
C64 C65 1.377(5) . ? 
C65 C66 1.396(5) . ? 
C71 C72 1.414(8) . ? 
C71A C72A 1.44(3) . ? 
C72 N73 1.199(7) . ? 
C72A N73A 1.10(2) . ? 
 
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 
C31A P1A C41A 102.3(2) . . ? 
C31A P1A C2A 101.11(14) . . ? 
C41A P1A C2A 105.88(15) . . ? 
C2 P1 C41 101.2(2) . . ? 
C2 P1 C31 101.23(15) . . ? 
C41 P1 C31 101.0(2) . . ? 
C3A C2A C7A 116.5(3) . . ? 
C3A C2A P1A 120.6(2) . . ? 
C7A C2A P1A 122.4(2) . . ? 
C3 C2 C7 116.5(3) . . ? 
C3 C2 P1 122.6(3) . . ? 
C7 C2 P1 120.8(3) . . ? 
C4A C3A C2A 122.5(3) . . ? 
C4 C3 C2 121.7(4) . . ? 
C5A C4A C3A 120.3(3) . . ? 
C3 C4 C5 120.6(4) . . ? 
C4A C5A C6A 118.3(3) . . ? 
C4 C5 C6 120.1(4) . . ? 
C7A C6A C5A 121.7(3) . . ? 
C7 C6 C5 120.1(4) . . ? 
C6 C7 C2 121.0(3) . . ? 
C6 C7 C8 119.5(3) . . ? 
C2 C7 C8 119.5(3) . . ? 
C6A C7A C2A 120.7(3) . . ? 
C6A C7A C8A 118.7(3) . . ? 
C2A C7A C8A 120.6(3) . . ? 
O9A C8A N10A 124.3(3) . . ? 
O9A C8A C7A 120.4(3) . . ? 
N10A C8A C7A 115.3(3) . . ? 
O9 C8 N10 124.1(3) . . ? 
O9 C8 C7 121.5(3) . . ? 
N10 C8 C7 114.4(3) . . ? 
C8A N10A C11A 122.9(3) . . ? 
C8 N10 C11 122.7(3) . . ? 
N10A C11A C11A 110.0(2) . 2_345 ? 
N10A C11A C12A 111.0(2) . . ? 
C11A C11A C12A 111.0(2) 2_345 . ? 
N10 C11 C12 111.1(3) . . ? 
N10 C11 C16 109.1(2) . . ? 
C12 C11 C16 112.1(3) . . ? 
C11A C12A C13A 111.3(3) . . ? 
C13 C12 C11 111.5(3) . . ? 
C12 C13 C14 110.3(3) . . ? 
C13A C13A C12A 110.7(2) 2_345 . ? 
C13 C14 C15 110.5(3) . . ? 
C16 C15 C14 110.7(3) . . ? 
N17 C16 C15 111.9(3) . . ? 
N17 C16 C11 109.9(2) . . ? 
C15 C16 C11 110.6(3) . . ? 
C18 N17 C16 122.9(2) . . ? 
O19 C18 N17 122.9(3) . . ? 
O19 C18 C20 120.7(3) . . ? 
N17 C18 C20 116.4(3) . . ? 
C21 C20 C25 120.5(3) . . ? 
C21 C20 C18 119.1(3) . . ? 
C25 C20 C18 120.5(3) . . ? 
C22 C21 C20 120.9(3) . . ? 
C21 C22 C23 119.3(3) . . ? 
C22 C23 C24 120.0(3) . . ? 
C25 C24 C23 121.8(3) . . ? 
C24 C25 C20 117.3(3) . . ? 
C24 C25 P26 123.2(3) . . ? 
C20 C25 P26 119.4(2) . . ? 
C61 P26 C51 100.4(2) . . ? 
C61 P26 C25 102.95(15) . . ? 
C51 P26 C25 100.01(15) . . ? 
C32 C31 C36 117.7(3) . . ? 
C32 C31 P1 124.8(3) . . ? 
C36 C31 P1 117.3(3) . . ? 
C36A C31A C32A 117.3(3) . . ? 
C36A C31A P1A 126.4(3) . . ? 
C32A C31A P1A 116.3(3) . . ? 
C33 C32 C31 121.0(3) . . ? 
C33A C32A C31A 121.1(4) . . ? 
C32 C33 C34 120.1(4) . . ? 
C34A C33A C32A 120.2(4) . . ? 
C35 C34 C33 120.1(4) . . ? 
C33A C34A C35A 120.5(4) . . ? 
C34 C35 C36 119.8(4) . . ? 
C34A C35A C36A 119.1(4) . . ? 
C35 C36 C31 121.3(4) . . ? 
C31A C36A C35A 121.8(4) . . ? 
C46A C41A C42A 118.1(3) . . ? 
C46A C41A P1A 116.2(2) . . ? 
C42A C41A P1A 125.7(3) . . ? 
C42 C41 C46 117.2(3) . . ? 
C42 C41 P1 125.5(3) . . ? 
C46 C41 P1 117.3(2) . . ? 
C41A C42A C43A 120.3(4) . . ? 
C43 C42 C41 121.6(4) . . ? 
C44A C43A C42A 120.6(4) . . ? 
C44 C43 C42 120.0(4) . . ? 
C45 C44 C43 119.8(4) . . ? 
C43A C44A C45A 119.4(4) . . ? 
C44A C45A C46A 120.4(4) . . ? 
C44 C45 C46 120.5(4) . . ? 
C41A C46A C45A 121.2(3) . . ? 
C45 C46 C41 120.9(3) . . ? 
C52 C51 C56 118.2(4) . . ? 
C52 C51 P26 125.9(3) . . ? 
C56 C51 P26 115.9(3) . . ? 
C53 C52 C51 120.9(4) . . ? 
C54 C53 C52 120.8(5) . . ? 
C53 C54 C55 119.3(5) . . ? 
C54 C55 C56 120.2(5) . . ? 
C55 C56 C51 120.7(4) . . ? 
C66 C61 C62 118.3(3) . . ? 
C66 C61 P26 124.9(3) . . ? 
C62 C61 P26 116.8(3) . . ? 
C63 C62 C61 120.1(4) . . ? 
C64 C63 C62 120.9(4) . . ? 
C63 C64 C65 119.8(4) . . ? 
C64 C65 C66 119.7(4) . . ? 
C61 C66 C65 121.1(4) . . ? 
N73 C72 C71 179.2(7) . . ? 
N73A C72A C71A 180.000(4) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
 C31A P1A C2A C3A -19.8(3) . . . . ? 
 C41A P1A C2A C3A -126.2(3) . . . . ? 
 C31A P1A C2A C7A 169.1(3) . . . . ? 
 C41A P1A C2A C7A 62.7(3) . . . . ? 
 C41 P1 C2 C3 -15.7(3) . . . . ? 
 C31 P1 C2 C3 -119.4(3) . . . . ? 
 C41 P1 C2 C7 166.1(3) . . . . ? 
 C31 P1 C2 C7 62.4(3) . . . . ? 
 C7A C2A C3A C4A 1.3(5) . . . . ? 
 P1A C2A C3A C4A -170.3(3) . . . . ? 
 C7 C2 C3 C4 1.9(6) . . . . ? 
 P1 C2 C3 C4 -176.4(3) . . . . ? 
 C2A C3A C4A C5A 0.5(5) . . . . ? 
 C2 C3 C4 C5 0.6(7) . . . . ? 
 C3A C4A C5A C6A -2.3(5) . . . . ? 
 C3 C4 C5 C6 -2.8(9) . . . . ? 
 C4A C5A C6A C7A 2.2(5) . . . . ? 
 C4 C5 C6 C7 2.5(8) . . . . ? 
 C5 C6 C7 C2 0.1(6) . . . . ? 
 C5 C6 C7 C8 177.8(4) . . . . ? 
 C3 C2 C7 C6 -2.2(5) . . . . ? 
 P1 C2 C7 C6 176.1(3) . . . . ? 
 C3 C2 C7 C8 -180.0(3) . . . . ? 
 P1 C2 C7 C8 -1.6(4) . . . . ? 
 C5A C6A C7A C2A -0.4(5) . . . . ? 
 C5A C6A C7A C8A 179.6(3) . . . . ? 
 C3A C2A C7A C6A -1.3(4) . . . . ? 
 P1A C2A C7A C6A 170.1(2) . . . . ? 
 C3A C2A C7A C8A 178.6(3) . . . . ? 
 P1A C2A C7A C8A -10.0(4) . . . . ? 
 C6A C7A C8A O9A -141.2(3) . . . . ? 
 C2A C7A C8A O9A 38.9(4) . . . . ? 
 C6A C7A C8A N10A 37.5(4) . . . . ? 
 C2A C7A C8A N10A -142.5(3) . . . . ? 
 C6 C7 C8 O9 -127.8(4) . . . . ? 
 C2 C7 C8 O9 50.0(5) . . . . ? 
 C6 C7 C8 N10 51.9(4) . . . . ? 
 C2 C7 C8 N10 -130.3(3) . . . . ? 
 O9A C8A N10A C11A 3.2(5) . . . . ? 
 C7A C8A N10A C11A -175.5(3) . . . . ? 
 O9 C8 N10 C11 0.4(5) . . . . ? 
 C7 C8 N10 C11 -179.4(3) . . . . ? 
 C8A N10A C11A C11A 137.6(3) . . . 2_345 ? 
 C8A N10A C11A C12A -99.3(3) . . . . ? 
 C8 N10 C11 C12 -101.8(3) . . . . ? 
 C8 N10 C11 C16 134.2(3) . . . . ? 
 N10A C11A C12A C13A -178.3(3) . . . . ? 
 C11A C11A C12A C13A -55.8(4) 2_345 . . . ? 
 N10 C11 C12 C13 -176.6(3) . . . . ? 
 C16 C11 C12 C13 -54.3(4) . . . . ? 
 C11 C12 C13 C14 56.1(4) . . . . ? 
 C11A C12A C13A C13A 56.6(4) . . . 2_345 ? 
 C12 C13 C14 C15 -58.2(4) . . . . ? 
 C13 C14 C15 C16 58.5(4) . . . . ? 
 C14 C15 C16 N17 -178.7(3) . . . . ? 
 C14 C15 C16 C11 -55.8(4) . . . . ? 
 N10 C11 C16 N17 -58.6(3) . . . . ? 
 C12 C11 C16 N17 178.0(3) . . . . ? 
 N10 C11 C16 C15 177.3(3) . . . . ? 
 C12 C11 C16 C15 53.9(4) . . . . ? 
 C15 C16 N17 C18 -130.0(3) . . . . ? 
 C11 C16 N17 C18 106.6(3) . . . . ? 
 C16 N17 C18 O19 12.1(5) . . . . ? 
 C16 N17 C18 C20 -169.2(3) . . . . ? 
 O19 C18 C20 C21 -135.7(3) . . . . ? 
 N17 C18 C20 C21 45.6(4) . . . . ? 
 O19 C18 C20 C25 42.2(5) . . . . ? 
 N17 C18 C20 C25 -136.5(3) . . . . ? 
 C25 C20 C21 C22 1.3(5) . . . . ? 
 C18 C20 C21 C22 179.2(3) . . . . ? 
 C20 C21 C22 C23 1.4(5) . . . . ? 
 C21 C22 C23 C24 -1.0(5) . . . . ? 
 C22 C23 C24 C25 -2.1(5) . . . . ? 
 C23 C24 C25 C20 4.6(5) . . . . ? 
 C23 C24 C25 P26 179.8(2) . . . . ? 
 C21 C20 C25 C24 -4.2(4) . . . . ? 
 C18 C20 C25 C24 177.9(3) . . . . ? 
 C21 C20 C25 P26 -179.6(2) . . . . ? 
 C18 C20 C25 P26 2.5(4) . . . . ? 
 C24 C25 P26 C61 95.9(3) . . . . ? 
 C20 C25 P26 C61 -89.1(3) . . . . ? 
 C24 C25 P26 C51 -7.4(3) . . . . ? 
 C20 C25 P26 C51 167.7(3) . . . . ? 
 C2 P1 C31 C32 27.4(3) . . . . ? 
 C41 P1 C31 C32 -76.4(3) . . . . ? 
 C2 P1 C31 C36 -156.1(3) . . . . ? 
 C41 P1 C31 C36 100.1(3) . . . . ? 
 C41A P1A C31A C36A 11.6(3) . . . . ? 
 C2A P1A C31A C36A -97.5(3) . . . . ? 
 C41A P1A C31A C32A -166.0(3) . . . . ? 
 C2A P1A C31A C32A 84.8(3) . . . . ? 
 C36 C31 C32 C33 -1.5(5) . . . . ? 
 P1 C31 C32 C33 175.0(3) . . . . ? 
 C36A C31A C32A C33A 1.1(5) . . . . ? 
 P1A C31A C32A C33A 179.0(3) . . . . ? 
 C31 C32 C33 C34 1.0(6) . . . . ? 
 C31A C32A C33A C34A -1.8(6) . . . . ? 
 C32 C33 C34 C35 -0.1(6) . . . . ? 
 C32A C33A C34A C35A 0.7(6) . . . . ? 
 C33 C34 C35 C36 -0.2(6) . . . . ? 
 C33A C34A C35A C36A 0.9(6) . . . . ? 
 C34 C35 C36 C31 -0.3(6) . . . . ? 
 C32 C31 C36 C35 1.1(5) . . . . ? 
 P1 C31 C36 C35 -175.6(3) . . . . ? 
 C32A C31A C36A C35A 0.5(5) . . . . ? 
 P1A C31A C36A C35A -177.1(3) . . . . ? 
 C34A C35A C36A C31A -1.5(5) . . . . ? 
 C31A P1A C41A C46A 100.0(3) . . . . ? 
 C2A P1A C41A C46A -154.5(3) . . . . ? 
 C31A P1A C41A C42A -80.7(3) . . . . ? 
 C2A P1A C41A C42A 24.8(3) . . . . ? 
 C2 P1 C41 C42 -85.2(3) . . . . ? 
 C31 P1 C41 C42 18.7(4) . . . . ? 
 C2 P1 C41 C46 97.6(3) . . . . ? 
 C31 P1 C41 C46 -158.5(3) . . . . ? 
 C46A C41A C42A C43A -1.2(5) . . . . ? 
 P1A C41A C42A C43A 179.5(3) . . . . ? 
 C46 C41 C42 C43 -1.2(6) . . . . ? 
 P1 C41 C42 C43 -178.4(4) . . . . ? 
 C41A C42A C43A C44A 1.3(6) . . . . ? 
 C41 C42 C43 C44 2.2(7) . . . . ? 
 C42 C43 C44 C45 -2.7(7) . . . . ? 
 C42A C43A C44A C45A -1.1(6) . . . . ? 
 C43A C44A C45A C46A 0.9(6) . . . . ? 
 C43 C44 C45 C46 2.1(7) . . . . ? 
 C42A C41A C46A C45A 1.1(5) . . . . ? 
 P1A C41A C46A C45A -179.6(3) . . . . ? 
 C44A C45A C46A C41A -0.9(6) . . . . ? 
 C44 C45 C46 C41 -1.1(7) . . . . ? 
 C42 C41 C46 C45 0.6(6) . . . . ? 
 P1 C41 C46 C45 178.0(3) . . . . ? 
 C61 P26 C51 C52 -12.0(4) . . . . ? 
 C25 P26 C51 C52 93.3(3) . . . . ? 
 C61 P26 C51 C56 165.4(3) . . . . ? 
 C25 P26 C51 C56 -89.3(3) . . . . ? 
 C56 C51 C52 C53 1.0(5) . . . . ? 
 P26 C51 C52 C53 178.4(3) . . . . ? 
 C51 C52 C53 C54 0.5(6) . . . . ? 
 C52 C53 C54 C55 -1.3(7) . . . . ? 
 C53 C54 C55 C56 0.7(7) . . . . ? 
 C54 C55 C56 C51 0.8(6) . . . . ? 
 C52 C51 C56 C55 -1.7(5) . . . . ? 
 P26 C51 C56 C55 -179.3(3) . . . . ? 
 C51 P26 C61 C66 102.9(3) . . . . ? 
 C25 P26 C61 C66 0.0(3) . . . . ? 
 C51 P26 C61 C62 -77.5(3) . . . . ? 
 C25 P26 C61 C62 179.6(3) . . . . ? 
 C66 C61 C62 C63 -2.1(5) . . . . ? 
 P26 C61 C62 C63 178.3(3) . . . . ? 
 C61 C62 C63 C64 1.2(6) . . . . ? 
 C62 C63 C64 C65 0.5(6) . . . . ? 
 C63 C64 C65 C66 -1.2(6) . . . . ? 
 C62 C61 C66 C65 1.4(5) . . . . ? 
 P26 C61 C66 C65 -179.0(3) . . . . ? 
 C64 C65 C66 C61 0.2(6) . . . . ? 
 
_refine_diff_density_max    0.267 
_refine_diff_density_min   -0.213 
_refine_diff_density_rms    0.047