 
data_RuH(S-binap)(app) 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C55 H51 N2 P2 Ru' 
_chemical_formula_weight          902.99 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 '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) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    11.139(2) 
_cell_length_b                    12.076(2) 
_cell_length_c                    16.788(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.22(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2248.7(8) 
_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        block 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.44 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.38 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.334 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              938 
_exptl_absorpt_coefficient_mu     0.459 
_exptl_absorpt_correction_type 'multi-scan' 
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
 
 
_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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             23147 
_diffrn_reflns_av_R_equivalents   0.0453 
_diffrn_reflns_av_sigmaI/netI     0.0448 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.91 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              9593 
_reflns_number_gt                 8935 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0653P)²+2.1612P] where P=(Fo²+2Fc²)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.07(3) 
_refine_ls_number_reflns          9593 
_refine_ls_number_parameters      541 
_refine_ls_number_restraints      11 
_refine_ls_R_factor_all           0.0482 
_refine_ls_R_factor_gt            0.0431 
_refine_ls_wR_factor_ref          0.1156 
_refine_ls_wR_factor_gt           0.1114 
_refine_ls_goodness_of_fit_ref    1.070 
_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 
Ru1 Ru -0.43928(2) -0.36099(7) -0.173424(15) 0.01951(8) Uani 1 1 d . . . 
H1RU H -0.496(3) -0.373(4) -0.098(2) 0.023(10) Uiso 1 1 d . . . 
P1 P -0.41124(9) -0.17931(10) -0.18888(6) 0.01906(19) Uani 1 1 d . . . 
P2 P -0.62940(7) -0.34708(11) -0.22694(5) 0.01808(19) Uani 1 1 d . . . 
N1 N -0.2740(3) -0.4010(3) -0.1935(2) 0.0308(8) Uani 1 1 d . . . 
N2 N -0.4320(3) -0.5325(3) -0.1459(2) 0.0245(7) Uani 1 1 d . . . 
C1 C -0.1226(4) -0.5187(5) -0.1198(3) 0.0442(12) Uani 1 1 d . . . 
H1A H -0.1493 -0.4927 -0.0690 0.066 Uiso 1 1 calc R . . 
H1B H -0.0571 -0.4713 -0.1351 0.066 Uiso 1 1 calc R . . 
H1C H -0.0938 -0.5952 -0.1137 0.066 Uiso 1 1 calc R . . 
C2 C -0.1844(5) -0.5549(5) -0.2642(3) 0.0456(12) Uani 1 1 d . . . 
H2A H -0.2515 -0.5520 -0.3061 0.068 Uiso 1 1 calc R . . 
H2B H -0.1555 -0.6313 -0.2578 0.068 Uiso 1 1 calc R . . 
H2C H -0.1187 -0.5075 -0.2792 0.068 Uiso 1 1 calc R . . 
C3 C -0.2276(3) -0.5138(4) -0.1844(3) 0.0298(9) Uani 1 1 d . . . 
C4 C -0.3283(3) -0.5853(4) -0.1602(2) 0.0246(8) Uani 1 1 d . . . 
C5 C -0.3164(4) -0.6998(4) -0.1492(3) 0.0343(10) Uani 1 1 d . . . 
H5A H -0.2435 -0.7354 -0.1598 0.041 Uiso 1 1 calc R . . 
C6 C -0.4091(4) -0.7614(4) -0.1232(3) 0.0373(10) Uani 1 1 d . . . 
H6A H -0.4015 -0.8392 -0.1163 0.045 Uiso 1 1 calc R . . 
C7 C -0.5143(4) -0.7069(4) -0.1073(3) 0.0326(10) Uani 1 1 d . . . 
H7A H -0.5799 -0.7468 -0.0890 0.039 Uiso 1 1 calc R . . 
C8 C -0.5218(4) -0.5938(4) -0.1186(2) 0.0273(9) Uani 1 1 d . . . 
H8A H -0.5935 -0.5571 -0.1067 0.033 Uiso 1 1 calc R . . 
C9 C -0.5440(3) -0.0909(3) -0.1769(2) 0.0185(7) Uani 1 1 d . . . 
C10 C -0.5542(4) -0.0389(4) -0.1017(2) 0.0245(8) Uani 1 1 d . . . 
H10A H -0.4892 -0.0440 -0.0611 0.029 Uiso 1 1 calc R . . 
C11 C -0.6555(4) 0.0183(3) -0.0867(2) 0.0259(8) Uani 1 1 d . . . 
H11A H -0.6607 0.0511 -0.0357 0.031 Uiso 1 1 calc R . . 
C12 C -0.7531(4) 0.0289(3) -0.1469(2) 0.0239(8) Uani 1 1 d . . . 
C13 C -0.8592(4) 0.0886(4) -0.1323(3) 0.0308(9) Uani 1 1 d . . . 
H13A H -0.8651 0.1228 -0.0818 0.037 Uiso 1 1 calc R . . 
C14 C -0.9527(4) 0.0968(4) -0.1908(3) 0.0332(10) Uani 1 1 d . . . 
H14A H -1.0223 0.1383 -0.1810 0.040 Uiso 1 1 calc R . . 
C15 C -0.9471(4) 0.0450(4) -0.2643(3) 0.0317(9) Uani 1 1 d . . . 
H15A H -1.0132 0.0508 -0.3040 0.038 Uiso 1 1 calc R . . 
C16 C -0.8467(3) -0.0144(4) -0.2800(3) 0.0263(8) Uani 1 1 d . . . 
H16A H -0.8448 -0.0499 -0.3304 0.032 Uiso 1 1 calc R . . 
C17 C -0.7453(3) -0.0237(3) -0.2220(2) 0.0212(7) Uani 1 1 d . . . 
C18 C -0.6396(3) -0.0851(3) -0.2362(2) 0.0197(7) Uani 1 1 d . . . 
C19 C -0.6345(4) -0.1446(3) -0.3147(2) 0.0208(8) Uani 1 1 d . . . 
C20 C -0.6365(3) -0.2602(3) -0.3185(2) 0.0196(7) Uani 1 1 d . . . 
C21 C -0.6300(3) -0.3130(4) -0.3934(2) 0.0245(8) Uani 1 1 d . . . 
H21A H -0.6323 -0.3915 -0.3960 0.029 Uiso 1 1 calc R . . 
C22 C -0.6205(4) -0.2536(4) -0.4619(2) 0.0281(9) Uani 1 1 d . . . 
H22A H -0.6145 -0.2913 -0.5111 0.034 Uiso 1 1 calc R . . 
C23 C -0.6194(3) -0.1368(3) -0.4603(2) 0.0235(8) Uani 1 1 d . . . 
C24 C -0.6128(4) -0.0732(4) -0.5314(2) 0.0298(9) Uani 1 1 d . . . 
H24A H -0.6071 -0.1103 -0.5809 0.036 Uiso 1 1 calc R . . 
C25 C -0.6144(4) 0.0382(4) -0.5299(3) 0.0310(9) Uani 1 1 d . . . 
H25A H -0.6114 0.0790 -0.5781 0.037 Uiso 1 1 calc R . . 
C26 C -0.6207(4) 0.0944(4) -0.4567(2) 0.0292(9) Uani 1 1 d . . . 
H26A H -0.6217 0.1731 -0.4557 0.035 Uiso 1 1 calc R . . 
C27 C -0.6252(3) 0.0359(3) -0.3867(2) 0.0238(8) Uani 1 1 d . . . 
H27A H -0.6275 0.0750 -0.3378 0.029 Uiso 1 1 calc R . . 
C28 C -0.6267(3) -0.0806(3) -0.3860(2) 0.0213(7) Uani 1 1 d . . . 
C29 C -0.3568(3) -0.1248(4) -0.2812(2) 0.0248(8) Uani 1 1 d . . . 
C30 C -0.3107(4) -0.1987(4) -0.3343(2) 0.0304(9) Uani 1 1 d . . . 
H30A H -0.3091 -0.2757 -0.3226 0.037 Uiso 1 1 calc R . . 
C31 C -0.2667(4) -0.1602(5) -0.4046(3) 0.0470(13) Uani 1 1 d . . . 
H31A H -0.2368 -0.2115 -0.4409 0.056 Uiso 1 1 calc R . . 
C32 C -0.2663(4) -0.0487(5) -0.4219(3) 0.0474(13) Uani 1 1 d . . . 
H32A H -0.2351 -0.0230 -0.4694 0.057 Uiso 1 1 calc R . . 
C33 C -0.3120(4) 0.0254(5) -0.3693(3) 0.0439(12) Uani 1 1 d . . . 
H33A H -0.3113 0.1025 -0.3806 0.053 Uiso 1 1 calc R . . 
C34 C -0.3582(4) -0.0116(4) -0.3008(3) 0.0307(9) Uani 1 1 d . . . 
H34A H -0.3916 0.0401 -0.2663 0.037 Uiso 1 1 calc R . . 
C35 C -0.3002(3) -0.1213(3) -0.1114(2) 0.0222(7) Uani 1 1 d . . . 
C36 C -0.2810(4) -0.1799(4) -0.0396(2) 0.0265(8) Uani 1 1 d . . . 
H36A H -0.3147 -0.2517 -0.0356 0.032 Uiso 1 1 calc R . . 
C37 C -0.2130(4) -0.1346(4) 0.0264(3) 0.0303(9) Uani 1 1 d . . . 
H37A H -0.2025 -0.1744 0.0754 0.036 Uiso 1 1 calc R . . 
C38 C -0.1611(3) -0.0310(4) 0.0202(3) 0.0304(9) Uani 1 1 d . . . 
H38A H -0.1178 0.0018 0.0655 0.037 Uiso 1 1 calc R . . 
C39 C -0.1723(4) 0.0244(4) -0.0519(3) 0.0307(9) Uani 1 1 d . . . 
H39A H -0.1338 0.0939 -0.0567 0.037 Uiso 1 1 calc R . . 
C40 C -0.2396(4) -0.0210(4) -0.1177(2) 0.0269(8) Uani 1 1 d . . . 
H40A H -0.2444 0.0167 -0.1675 0.032 Uiso 1 1 calc R . . 
C41 C -0.7616(3) -0.2926(3) -0.1806(2) 0.0214(7) Uani 1 1 d . . . 
C42 C -0.8713(3) -0.2734(3) -0.2266(3) 0.0264(8) Uani 1 1 d . . . 
H42A H -0.8775 -0.2889 -0.2823 0.032 Uiso 1 1 calc R . . 
C43 C -0.9701(4) -0.2324(4) -0.1923(3) 0.0328(10) Uani 1 1 d . . . 
H43A H -1.0441 -0.2215 -0.2241 0.039 Uiso 1 1 calc R . . 
C44 C -0.9612(4) -0.2073(4) -0.1115(3) 0.0355(10) Uani 1 1 d . . . 
H44A H -1.0287 -0.1775 -0.0881 0.043 Uiso 1 1 calc R . . 
C45 C -0.8544(4) -0.2255(4) -0.0649(3) 0.0325(9) Uani 1 1 d . . . 
H45A H -0.8490 -0.2085 -0.0094 0.039 Uiso 1 1 calc R . . 
C46 C -0.7537(4) -0.2690(3) -0.0988(2) 0.0249(8) Uani 1 1 d . . . 
H46A H -0.6807 -0.2823 -0.0664 0.030 Uiso 1 1 calc R . . 
C47 C -0.6868(3) -0.4835(3) -0.2633(2) 0.0214(7) Uani 1 1 d . . . 
C48 C -0.6086(4) -0.5525(4) -0.3010(3) 0.0257(9) Uani 1 1 d . . . 
H48A H -0.5325 -0.5246 -0.3128 0.031 Uiso 1 1 calc R . . 
C49 C -0.6394(4) -0.6602(4) -0.3216(3) 0.0347(10) Uani 1 1 d . . . 
H49A H -0.5847 -0.7048 -0.3478 0.042 Uiso 1 1 calc R . . 
C50 C -0.7495(4) -0.7041(4) -0.3045(3) 0.0392(11) Uani 1 1 d . . . 
H50A H -0.7705 -0.7783 -0.3183 0.047 Uiso 1 1 calc R . . 
C51 C -0.8284(4) -0.6363(4) -0.2666(3) 0.0377(11) Uani 1 1 d . . . 
H51A H -0.9040 -0.6648 -0.2541 0.045 Uiso 1 1 calc R . . 
C52 C -0.7975(4) -0.5276(3) -0.2470(3) 0.0264(8) Uani 1 1 d . . . 
H52A H -0.8529 -0.4825 -0.2219 0.032 Uiso 1 1 calc R . . 
C56 C -0.9576(18) -0.2049(9) -0.4627(8) 0.107(3) Uiso 0.50 1 d PD . . 
C58 C -0.9420(18) -0.3234(13) -0.5804(8) 0.107(3) Uiso 0.50 1 d PD . . 
C54 C -0.9885(17) -0.4098(10) -0.4466(8) 0.107(3) Uiso 0.50 1 d PD . . 
C57 C -0.9620(19) -0.1193(11) -0.5312(10) 0.107(3) Uiso 0.50 1 d PD . . 
C55 C -1.0078(12) -0.3112(9) -0.5042(8) 0.107(3) Uiso 0.50 1 d PD . . 
C53 C -1.0401(19) -0.5134(10) -0.4909(11) 0.107(3) Uiso 0.50 1 d PD . . 
H1 H -0.216(6) -0.345(6) -0.194(4) 0.061(18) Uiso 1 1 d . . . 
 
 
_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 
Ru1 H1RU 1.48(4) . ? 
Ru1 N1 1.962(3) . ? 
Ru1 N2 2.122(3) . ? 
Ru1 P2 2.2301(10) . ? 
Ru1 P1 2.2344(11) . ? 
P1 C29 1.837(4) . ? 
P1 C35 1.849(4) . ? 
P1 C9 1.849(4) . ? 
P2 C41 1.848(4) . ? 
P2 C47 1.851(4) . ? 
P2 C20 1.857(4) . ? 
N1 C3 1.460(6) . ? 
N2 C8 1.358(5) . ? 
N2 C4 1.360(5) . ? 
C1 C3 1.522(6) . ? 
C2 C3 1.546(7) . ? 
C3 C4 1.501(6) . ? 
C4 C5 1.399(6) . ? 
C5 C6 1.375(7) . ? 
C6 C7 1.391(7) . ? 
C7 C8 1.380(6) . ? 
C9 C18 1.391(5) . ? 
C9 C10 1.424(5) . ? 
C10 C11 1.366(6) . ? 
C11 C12 1.421(6) . ? 
C12 C17 1.421(6) . ? 
C12 C13 1.424(5) . ? 
C13 C14 1.368(7) . ? 
C14 C15 1.390(7) . ? 
C15 C16 1.375(6) . ? 
C16 C17 1.428(5) . ? 
C17 C18 1.429(5) . ? 
C18 C19 1.507(6) . ? 
C19 C20 1.397(6) . ? 
C19 C28 1.434(5) . ? 
C20 C21 1.418(5) . ? 
C21 C22 1.368(6) . ? 
C22 C23 1.411(6) . ? 
C23 C24 1.428(6) . ? 
C23 C28 1.428(5) . ? 
C24 C25 1.346(7) . ? 
C25 C26 1.411(6) . ? 
C26 C27 1.376(6) . ? 
C27 C28 1.407(6) . ? 
C29 C30 1.391(6) . ? 
C29 C34 1.407(6) . ? 
C30 C31 1.399(6) . ? 
C31 C32 1.377(9) . ? 
C32 C33 1.387(9) . ? 
C33 C34 1.377(6) . ? 
C35 C40 1.396(6) . ? 
C35 C36 1.397(6) . ? 
C36 C37 1.396(6) . ? 
C37 C38 1.386(6) . ? 
C38 C39 1.378(7) . ? 
C39 C40 1.389(6) . ? 
C41 C46 1.397(6) . ? 
C41 C42 1.404(5) . ? 
C42 C43 1.379(6) . ? 
C43 C44 1.385(7) . ? 
C44 C45 1.381(7) . ? 
C45 C46 1.405(6) . ? 
C47 C52 1.393(5) . ? 
C47 C48 1.397(6) . ? 
C48 C49 1.381(6) . ? 
C49 C50 1.389(7) . ? 
C50 C51 1.397(7) . ? 
C51 C52 1.388(6) . ? 
C56 C55 1.541(2) . ? 
C56 C57 1.543(2) . ? 
C58 C55 1.538(2) . ? 
C54 C55 1.536(2) . ? 
C54 C53 1.540(2) . ? 
C57 C53 1.331(17) 2_354 ? 
C53 C57 1.331(17) 2_344 ? 
 
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 
H1RU Ru1 N1 127.2(16) . . ? 
H1RU Ru1 N2 74(2) . . ? 
N1 Ru1 N2 77.25(14) . . ? 
H1RU Ru1 P2 83.7(15) . . ? 
N1 Ru1 P2 145.18(12) . . ? 
N2 Ru1 P2 100.23(9) . . ? 
H1RU Ru1 P1 106(2) . . ? 
N1 Ru1 P1 94.49(11) . . ? 
N2 Ru1 P1 168.69(9) . . ? 
P2 Ru1 P1 90.97(4) . . ? 
C29 P1 C35 101.95(17) . . ? 
C29 P1 C9 102.34(18) . . ? 
C35 P1 C9 101.22(17) . . ? 
C29 P1 Ru1 120.66(14) . . ? 
C35 P1 Ru1 112.46(13) . . ? 
C9 P1 Ru1 115.64(12) . . ? 
C41 P2 C47 101.04(17) . . ? 
C41 P2 C20 99.90(17) . . ? 
C47 P2 C20 104.05(17) . . ? 
C41 P2 Ru1 128.38(13) . . ? 
C47 P2 Ru1 110.65(13) . . ? 
C20 P2 Ru1 110.07(11) . . ? 
C3 N1 Ru1 122.7(3) . . ? 
C8 N2 C4 117.8(4) . . ? 
C8 N2 Ru1 126.2(3) . . ? 
C4 N2 Ru1 115.9(3) . . ? 
N1 C3 C4 107.4(3) . . ? 
N1 C3 C1 110.6(4) . . ? 
C4 C3 C1 109.2(4) . . ? 
N1 C3 C2 110.1(4) . . ? 
C4 C3 C2 110.5(4) . . ? 
C1 C3 C2 109.0(4) . . ? 
N2 C4 C5 120.8(4) . . ? 
N2 C4 C3 116.4(4) . . ? 
C5 C4 C3 122.7(4) . . ? 
C6 C5 C4 120.7(4) . . ? 
C5 C6 C7 118.3(4) . . ? 
C8 C7 C6 118.9(4) . . ? 
N2 C8 C7 123.3(4) . . ? 
C18 C9 C10 119.6(3) . . ? 
C18 C9 P1 121.3(3) . . ? 
C10 C9 P1 118.7(3) . . ? 
C11 C10 C9 121.3(4) . . ? 
C10 C11 C12 120.5(4) . . ? 
C11 C12 C17 119.0(3) . . ? 
C11 C12 C13 121.1(4) . . ? 
C17 C12 C13 119.9(4) . . ? 
C14 C13 C12 120.1(4) . . ? 
C13 C14 C15 120.8(4) . . ? 
C16 C15 C14 120.6(4) . . ? 
C15 C16 C17 121.1(4) . . ? 
C12 C17 C16 117.5(3) . . ? 
C12 C17 C18 119.9(3) . . ? 
C16 C17 C18 122.6(4) . . ? 
C9 C18 C17 119.7(3) . . ? 
C9 C18 C19 120.9(3) . . ? 
C17 C18 C19 119.4(3) . . ? 
C20 C19 C28 120.1(4) . . ? 
C20 C19 C18 121.0(4) . . ? 
C28 C19 C18 118.9(3) . . ? 
C19 C20 C21 119.2(4) . . ? 
C19 C20 P2 121.9(3) . . ? 
C21 C20 P2 118.6(3) . . ? 
C22 C21 C20 121.6(4) . . ? 
C21 C22 C23 120.6(4) . . ? 
C22 C23 C24 121.5(4) . . ? 
C22 C23 C28 119.4(4) . . ? 
C24 C23 C28 119.2(4) . . ? 
C25 C24 C23 121.3(4) . . ? 
C24 C25 C26 120.0(4) . . ? 
C27 C26 C25 120.3(4) . . ? 
C26 C27 C28 121.5(4) . . ? 
C27 C28 C23 117.7(3) . . ? 
C27 C28 C19 123.2(4) . . ? 
C23 C28 C19 119.1(4) . . ? 
C30 C29 C34 118.1(4) . . ? 
C30 C29 P1 118.7(3) . . ? 
C34 C29 P1 123.2(3) . . ? 
C29 C30 C31 120.3(5) . . ? 
C32 C31 C30 120.7(5) . . ? 
C31 C32 C33 119.3(4) . . ? 
C34 C33 C32 120.6(5) . . ? 
C33 C34 C29 120.9(5) . . ? 
C40 C35 C36 117.9(4) . . ? 
C40 C35 P1 125.0(3) . . ? 
C36 C35 P1 117.1(3) . . ? 
C37 C36 C35 121.1(4) . . ? 
C38 C37 C36 119.6(4) . . ? 
C39 C38 C37 119.9(4) . . ? 
C38 C39 C40 120.4(4) . . ? 
C39 C40 C35 120.8(4) . . ? 
C46 C41 C42 118.8(4) . . ? 
C46 C41 P2 120.3(3) . . ? 
C42 C41 P2 120.9(3) . . ? 
C43 C42 C41 121.1(4) . . ? 
C42 C43 C44 119.9(4) . . ? 
C45 C44 C43 120.1(4) . . ? 
C44 C45 C46 120.6(4) . . ? 
C41 C46 C45 119.5(4) . . ? 
C52 C47 C48 117.4(4) . . ? 
C52 C47 P2 124.1(3) . . ? 
C48 C47 P2 118.0(3) . . ? 
C49 C48 C47 121.6(4) . . ? 
C48 C49 C50 120.7(4) . . ? 
C49 C50 C51 118.4(4) . . ? 
C52 C51 C50 120.6(4) . . ? 
C51 C52 C47 121.3(4) . . ? 
C55 C56 C57 103.6(6) . . ? 
C55 C54 C53 107.6(6) . . ? 
C53 C57 C56 116.0(13) 2_354 . ? 
C54 C55 C58 113.5(7) . . ? 
C54 C55 C56 109.7(6) . . ? 
C58 C55 C56 105.9(6) . . ? 
C57 C53 C54 130.6(13) 2_344 . ? 
 
_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    1.212 
_refine_diff_density_min   -0.943 
_refine_diff_density_rms    0.088 
