# CIF produced by WinGX routine CIF_UPDATE # Created on 2005-04-05 at 17:37:10 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : c:\wingx\files\archive.dat # CIF files read : mr02av2n struct data_compound2 _audit_creation_date 2005-04-05T17:37:10-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FM #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C27 H40 B1 Cl2 F4 Mo2 O2 P1' _chemical_formula_sum 'C27 H40 B Cl2 F4 Mo2 O2 P' _chemical_formula_weight 777.15 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.404(6) _cell_length_b 13.912(2) _cell_length_c 13.422(2) _cell_angle_alpha 90 _cell_angle_beta 95.131(3) _cell_angle_gamma 90 _cell_volume 6212.4(17) _cell_formula_units_Z 8 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 1466 _cell_measurement_theta_min 2,235 _cell_measurement_theta_max 26,075 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.662 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3136 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.079 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'BRUKER Sadabs' _exptl_absorpt_correction_T_min 0.8463 _exptl_absorpt_correction_T_max 0.9283 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_monochromador graphite _diffrn_measurement_device_type 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.1417 _diffrn_reflns_av_unetI/netI 0.1297 _diffrn_reflns_number 6376 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 26.42 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 6376 _reflns_number_gt 3237 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Brucker Smart' _computing_cell_refinement 'Brucker Smart' _computing_data_reduction 'Brucker Smart' _computing_structure_solution 'DIRDIF (1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1514P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0048(4) _refine_ls_number_reflns 6376 _refine_ls_number_parameters 450 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1728 _refine_ls_R_factor_gt 0.0737 _refine_ls_wR_factor_ref 0.2648 _refine_ls_wR_factor_gt 0.1772 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.766 _refine_diff_density_min -1.037 _refine_diff_density_rms 0.261 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' 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 Mo1 Mo 0.18372(3) 0.17809(6) 0.24408(7) 0.0278(3) Uani 1 1 d . A . Mo2 Mo 0.16114(3) 0.30568(7) 0.35465(7) 0.0345(3) Uani 1 1 d . A . P1 P 0.11341(8) 0.2027(2) 0.2614(2) 0.0321(7) Uani 1 1 d . . . O1 O 0.2013(2) 0.3940(6) 0.1793(6) 0.043(2) Uani 1 1 d . A . O2 O 0.2148(2) 0.1376(6) 0.4623(6) 0.042(2) Uani 1 1 d . A . B1 B 0.1657(5) 0.2408(12) 0.7947(12) 0.050(4) Uani 1 1 d . . . C1 C 0.1891(3) 0.3208(9) 0.2302(8) 0.039(3) Uani 1 1 d . . . C2 C 0.1941(3) 0.1885(8) 0.3916(8) 0.037(3) Uani 1 1 d . . . C3 C 0.2201(4) 0.3699(10) 0.0878(10) 0.056(4) Uani 1 1 d . . . H3A H 0.2279 0.4279 0.0561 0.085 Uiso 1 1 calc R A . H3B H 0.2012 0.3354 0.043 0.085 Uiso 1 1 calc R . . H3C H 0.2433 0.3306 0.1043 0.085 Uiso 1 1 calc R . . C4 C 0.2132(4) 0.1710(9) 0.5665(9) 0.048(3) Uani 1 1 d . . . H4A H 0.2292 0.1292 0.611 0.071 Uiso 1 1 calc R A . H4B H 0.1859 0.1701 0.5833 0.071 Uiso 1 1 calc R . . H4C H 0.2236 0.2353 0.5729 0.071 Uiso 1 1 calc R . . C5 C 0.1953(4) 0.1038(9) 0.0905(9) 0.042(3) Uani 1 1 d . . . H5 H 0.1851 0.1297 0.0296 0.051 Uiso 1 1 calc R A . C6 C 0.1764(4) 0.0374(9) 0.1475(9) 0.049(3) Uani 1 1 d . A . H6 H 0.1508 0.0123 0.1322 0.058 Uiso 1 1 calc R . . C7 C 0.2022(5) 0.0147(9) 0.2315(10) 0.062(4) Uani 1 1 d . . . H7 H 0.1971 -0.0302 0.2802 0.074 Uiso 1 1 calc R A . C8 C 0.2367(4) 0.0702(11) 0.2306(10) 0.057(4) Uani 1 1 d . A . H8 H 0.2583 0.0712 0.2795 0.069 Uiso 1 1 calc R . . C9 C 0.2330(3) 0.1248(10) 0.1419(10) 0.048(3) Uani 1 1 d . A . H9 H 0.252 0.1673 0.1209 0.057 Uiso 1 1 calc R . . C10 C 0.1330(4) 0.4603(9) 0.3711(11) 0.053(4) Uani 1 1 d . . . H10 H 0.1205 0.492 0.3157 0.063 Uiso 1 1 calc R A . C11 C 0.1737(5) 0.4654(10) 0.4046(11) 0.066(5) Uani 1 1 d . A . H11 H 0.1932 0.501 0.3756 0.079 Uiso 1 1 calc R . . C12 C 0.1800(5) 0.4065(11) 0.4906(11) 0.071(5) Uani 1 1 d . . . H12 H 0.2045 0.3967 0.5279 0.085 Uiso 1 1 calc R A . C13 C 0.1435(5) 0.3658(13) 0.5102(10) 0.073(5) Uani 1 1 d . A . H13 H 0.1393 0.3244 0.5627 0.088 Uiso 1 1 calc R . . C14 C 0.1141(4) 0.3985(11) 0.4363(10) 0.058(4) Uani 1 1 d . A . H14 H 0.0869 0.3823 0.4311 0.07 Uiso 1 1 calc R . . C15 C 0.0792(3) 0.2503(8) 0.1573(8) 0.030(2) Uani 1 1 d . A . H15 H 0.063 0.1967 0.1287 0.036 Uiso 1 1 calc R . . C16 C 0.0505(3) 0.3264(9) 0.1916(8) 0.042(3) Uani 1 1 d . . . H16A H 0.0658 0.3808 0.2195 0.05 Uiso 1 1 calc R A . H16B H 0.0353 0.2997 0.2435 0.05 Uiso 1 1 calc R . . C17 C 0.0213(4) 0.3602(10) 0.1036(9) 0.050(3) Uani 1 1 d . A . H17A H 0.0047 0.3066 0.0786 0.06 Uiso 1 1 calc R . . H17B H 0.0037 0.4094 0.1266 0.06 Uiso 1 1 calc R . . C18 C 0.0438(4) 0.4003(8) 0.0199(8) 0.042(3) Uani 1 1 d . . . H18A H 0.0247 0.4178 -0.0359 0.05 Uiso 1 1 calc R A . H18B H 0.058 0.458 0.043 0.05 Uiso 1 1 calc R . . C19 C 0.0733(4) 0.3288(9) -0.0149(8) 0.043(3) Uani 1 1 d . A . H19A H 0.0888 0.3586 -0.0643 0.052 Uiso 1 1 calc R . . H19B H 0.0589 0.2745 -0.0461 0.052 Uiso 1 1 calc R . . C20 C 0.1019(3) 0.2933(8) 0.0739(8) 0.037(3) Uani 1 1 d . . . H20A H 0.1198 0.2451 0.0505 0.045 Uiso 1 1 calc R A . H20B H 0.1182 0.3467 0.1006 0.045 Uiso 1 1 calc R . . C21A C 0.0839(7) 0.0963(19) 0.3104(18) 0.036(5) Uiso 0.55 1 d P A 1 H21A H 0.0748 0.0553 0.2534 0.043 Uiso 0.55 1 calc PR A 1 C22A C 0.1101(7) 0.036(2) 0.384(3) 0.085(12) Uani 0.55 1 d P A 1 H22A H 0.1197 0.0759 0.441 0.102 Uiso 0.55 1 calc PR A 1 H22B H 0.1333 0.0133 0.3527 0.102 Uiso 0.55 1 calc PR A 1 C23A C 0.0859(9) -0.0540(19) 0.423(3) 0.061(8) Uani 0.55 1 d P A 1 H23A H 0.0786 -0.0972 0.3679 0.073 Uiso 0.55 1 calc PR A 1 H23B H 0.1029 -0.0889 0.4732 0.073 Uiso 0.55 1 calc PR A 1 C24A C 0.0524(9) -0.024(2) 0.4634(18) 0.050(7) Uani 0.55 1 d P A 1 H24A H 0.0603 0.0095 0.5252 0.06 Uiso 0.55 1 calc PR A 1 H24B H 0.0372 -0.0807 0.4802 0.06 Uiso 0.55 1 calc PR A 1 C25A C 0.0240(8) 0.043(2) 0.395(3) 0.107(15) Uani 0.55 1 d P A 1 H25A H 0.012 0.0065 0.3378 0.128 Uiso 0.55 1 calc PR A 1 H25B H 0.0026 0.0671 0.4318 0.128 Uiso 0.55 1 calc PR A 1 C26A C 0.0489(8) 0.1273(18) 0.358(2) 0.068(8) Uani 0.55 1 d P A 1 H26A H 0.0319 0.1654 0.3105 0.082 Uiso 0.55 1 calc PR A 1 H26B H 0.0574 0.1682 0.4142 0.082 Uiso 0.55 1 calc PR A 1 C21B C 0.0834(8) 0.131(2) 0.335(2) 0.029(6) Uiso 0.45 1 d P A 2 H21B H 0.0582 0.1655 0.3411 0.035 Uiso 0.45 1 calc PR A 2 C24B C 0.0652(15) -0.055(5) 0.431(5) 0.13(3) Uani 0.45 1 d P A 2 H24C H 0.0898 -0.0901 0.4234 0.153 Uiso 0.45 1 calc PR A 2 H24D H 0.0476 -0.0957 0.466 0.153 Uiso 0.45 1 calc PR A 2 C22B C 0.1014(9) 0.110(3) 0.440(2) 0.064(10) Uani 0.45 1 d P A 2 H22C H 0.1052 0.1707 0.4756 0.076 Uiso 0.45 1 calc PR A 2 H22D H 0.1277 0.0812 0.4365 0.076 Uiso 0.45 1 calc PR A 2 C23B C 0.0758(10) 0.044(3) 0.498(2) 0.070(11) Uani 0.45 1 d P A 2 H23C H 0.0511 0.0769 0.5106 0.084 Uiso 0.45 1 calc PR A 2 H23D H 0.0901 0.0278 0.5613 0.084 Uiso 0.45 1 calc PR A 2 C25B C 0.0465(12) -0.031(2) 0.336(2) 0.065(10) Uani 0.45 1 d P A 2 H25C H 0.0213 0.0015 0.3449 0.078 Uiso 0.45 1 calc PR A 2 H25D H 0.0405 -0.0892 0.2988 0.078 Uiso 0.45 1 calc PR A 2 C26B C 0.0722(10) 0.034(2) 0.277(2) 0.055(9) Uani 0.45 1 d P A 2 H26C H 0.0578 0.0492 0.2133 0.066 Uiso 0.45 1 calc PR A 2 H26D H 0.0967 0.0005 0.2645 0.066 Uiso 0.45 1 calc PR A 2 F11 F 0.1412(8) 0.182(2) 0.7295(15) 0.066(6) Uani 0.62 1 d P B 1 F12 F 0.1716(10) 0.237(3) 0.8923(17) 0.21(2) Uani 0.62 1 d P B 1 F13 F 0.1540(7) 0.3296(14) 0.772(2) 0.112(10) Uani 0.62 1 d P B 1 F14 F 0.2034(4) 0.2222(15) 0.7656(16) 0.073(5) Uani 0.62 1 d P B 1 F21 F 0.1383(14) 0.178(3) 0.777(6) 0.18(3) Uani 0.38 1 d P B 2 F22 F 0.1804(14) 0.308(3) 0.739(2) 0.113(17) Uani 0.38 1 d P B 2 F23 F 0.1399(12) 0.279(3) 0.859(4) 0.136(15) Uani 0.38 1 d P B 2 F24 F 0.1910(14) 0.190(2) 0.852(4) 0.14(2) Uani 0.38 1 d P B 2 C27A C 0.5617(10) 0.200(2) 0.214(2) 0.076(10) Uiso 0.62 1 d P C 1 H27A H 0.5904 0.1931 0.2108 0.091 Uiso 0.62 1 calc PR C 1 H27B H 0.5575 0.2346 0.2746 0.091 Uiso 0.62 1 calc PR C 1 Cl1 Cl 0.5425(3) 0.2678(9) 0.1122(6) 0.100(4) Uani 0.62 1 d P C 1 Cl2 Cl 0.5415(3) 0.0891(5) 0.2214(6) 0.092(3) Uani 0.62 1 d P C 1 C27B C 0.5521(12) 0.229(3) 0.224(3) 0.046(10) Uiso 0.38 1 d P D 2 H27C H 0.5427 0.2133 0.2886 0.055 Uiso 0.38 1 calc PR D 2 H27D H 0.577 0.265 0.2362 0.055 Uiso 0.38 1 calc PR D 2 Cl3 Cl 0.5608(4) 0.1238(15) 0.1593(13) 0.124(8) Uani 0.38 1 d P D 2 Cl4 Cl 0.5171(7) 0.2978(13) 0.1574(19) 0.188(14) Uani 0.38 1 d P D 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 Mo1 0.0240(5) 0.0261(5) 0.0320(5) 0.0009(4) -0.0040(4) 0.0002(4) Mo2 0.0308(6) 0.0410(6) 0.0296(5) -0.0065(4) -0.0081(4) 0.0069(4) P1 0.0223(14) 0.0385(17) 0.0340(15) 0.0075(12) -0.0054(11) -0.0009(12) O1 0.036(5) 0.034(4) 0.057(5) 0.015(4) -0.005(4) -0.010(4) O2 0.032(4) 0.047(5) 0.042(5) 0.014(4) -0.009(3) 0.003(4) B1 0.048(10) 0.049(9) 0.053(10) 0.009(8) -0.001(7) 0.008(8) C1 0.028(6) 0.047(7) 0.038(6) -0.003(5) -0.022(5) 0.004(5) C2 0.023(5) 0.050(7) 0.036(6) 0.005(5) -0.013(5) -0.017(5) C3 0.044(8) 0.065(9) 0.062(9) 0.040(7) 0.014(7) 0.003(7) C4 0.047(7) 0.061(9) 0.034(6) 0.002(6) -0.006(5) -0.005(6) C5 0.042(7) 0.051(8) 0.034(6) -0.003(5) 0.004(5) 0.022(6) C6 0.060(9) 0.035(7) 0.050(8) -0.022(6) 0.003(6) -0.009(6) C7 0.107(13) 0.024(7) 0.052(8) -0.008(6) 0.001(8) 0.022(8) C8 0.052(8) 0.067(10) 0.049(8) -0.003(7) -0.017(6) 0.026(8) C9 0.025(6) 0.056(8) 0.066(9) -0.008(7) 0.023(6) 0.009(6) C10 0.053(8) 0.038(7) 0.064(9) -0.025(6) -0.017(7) 0.024(6) C11 0.077(11) 0.045(8) 0.069(10) -0.038(7) -0.030(8) 0.008(7) C12 0.066(10) 0.074(11) 0.066(10) -0.055(9) -0.037(8) 0.031(8) C13 0.084(12) 0.094(13) 0.039(8) -0.023(8) -0.012(8) 0.045(11) C14 0.055(9) 0.068(10) 0.052(8) -0.023(7) 0.002(7) 0.030(8) C15 0.027(6) 0.029(6) 0.032(6) 0.006(4) -0.008(4) -0.002(5) C16 0.035(6) 0.055(8) 0.034(6) 0.013(6) 0.003(5) 0.014(6) C17 0.044(7) 0.060(8) 0.042(7) 0.010(6) -0.019(6) 0.016(6) C18 0.052(8) 0.032(6) 0.038(7) 0.009(5) -0.014(5) 0.002(5) C19 0.054(8) 0.051(8) 0.022(5) 0.008(5) -0.009(5) -0.002(6) C20 0.036(6) 0.041(7) 0.035(6) 0.006(5) 0.000(5) 0.009(5) C22A 0.030(14) 0.07(2) 0.15(3) 0.08(2) 0.005(17) -0.012(13) C23A 0.056(19) 0.028(13) 0.10(2) 0.038(14) -0.003(17) 0.004(14) C24A 0.069(19) 0.057(18) 0.026(12) 0.014(11) 0.012(13) -0.011(16) C25A 0.056(18) 0.08(2) 0.19(4) 0.10(2) 0.07(2) 0.034(16) C26A 0.074(19) 0.050(16) 0.08(2) 0.041(14) 0.029(15) 0.033(14) C24B 0.07(3) 0.15(6) 0.18(6) 0.11(5) 0.11(4) 0.08(4) C22B 0.041(18) 0.09(3) 0.06(2) 0.029(19) 0.009(15) -0.004(18) C23B 0.042(18) 0.13(3) 0.035(16) 0.05(2) -0.002(13) 0.00(2) C25B 0.11(3) 0.027(15) 0.06(2) -0.010(14) 0.03(2) -0.025(17) C26B 0.08(2) 0.034(15) 0.053(18) -0.010(13) 0.037(16) -0.028(16) F11 0.044(12) 0.087(15) 0.067(9) -0.016(8) 0.006(7) -0.005(9) F12 0.19(3) 0.37(5) 0.074(15) 0.12(2) 0.061(19) 0.13(4) F13 0.084(15) 0.045(10) 0.19(3) 0.011(13) -0.064(17) 0.007(11) F14 0.042(8) 0.094(13) 0.083(11) -0.042(10) 0.003(8) -0.007(8) F21 0.034(18) 0.041(19) 0.46(10) -0.05(4) 0.03(5) -0.030(15) F22 0.14(3) 0.13(4) 0.058(17) 0.06(2) -0.03(2) -0.10(3) F23 0.11(3) 0.12(3) 0.19(4) -0.07(3) 0.07(3) -0.01(2) F24 0.13(3) 0.08(2) 0.18(4) -0.04(2) -0.12(3) 0.07(2) Cl1 0.079(6) 0.157(10) 0.058(4) 0.047(5) -0.023(4) -0.030(6) Cl2 0.114(7) 0.051(4) 0.098(6) -0.018(4) -0.058(5) 0.012(4) Cl3 0.046(7) 0.188(18) 0.140(14) -0.117(14) 0.015(7) 0.012(8) Cl4 0.20(2) 0.087(12) 0.24(3) 0.100(15) -0.17(2) -0.086(14) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Mo1 C2 1.985(11) . ? Mo1 C1 2.004(12) . ? Mo1 C8 2.339(13) . ? Mo1 C6 2.348(11) . ? Mo1 C9 2.354(11) . ? Mo1 C7 2.365(12) . ? Mo1 C5 2.368(11) . ? Mo1 P1 2.405(3) . ? Mo1 Mo2 2.4742(14) . ? Mo2 C1 1.997(13) . ? Mo2 C2 2.005(12) . ? Mo2 C12 2.343(11) . ? Mo2 C11 2.348(12) . ? Mo2 C10 2.366(11) . ? Mo2 C13 2.372(13) . ? Mo2 C14 2.376(12) . ? Mo2 P1 2.409(3) . ? P1 C21B 1.78(2) . ? P1 C15 1.848(10) . ? P1 C21A 1.93(2) . ? O1 C1 1.311(14) . ? O1 C3 1.466(15) . ? O2 C2 1.327(12) . ? O2 C4 1.479(14) . ? B1 F21 1.28(4) . ? B1 F24 1.30(3) . ? B1 F12 1.31(3) . ? B1 F22 1.32(3) . ? B1 F13 1.32(2) . ? B1 F14 1.38(2) . ? B1 F23 1.38(3) . ? B1 F11 1.41(3) . ? C3 H3A 0.96 . ? C3 H3B 0.96 . ? C3 H3C 0.96 . ? C4 H4A 0.96 . ? C4 H4B 0.96 . ? C4 H4C 0.96 . ? C5 C6 1.387(17) . ? C5 C9 1.410(17) . ? C5 H5 0.93 . ? C6 C7 1.393(18) . ? C6 H6 0.93 . ? C7 C8 1.39(2) . ? C7 H7 0.93 . ? C8 C9 1.408(18) . ? C8 H8 0.93 . ? C9 H9 0.93 . ? C10 C11 1.395(18) . ? C10 C14 1.42(2) . ? C10 H10 0.93 . ? C11 C12 1.42(2) . ? C11 H11 0.93 . ? C12 C13 1.39(2) . ? C12 H12 0.93 . ? C13 C14 1.409(18) . ? C13 H13 0.93 . ? C14 H14 0.93 . ? C15 C16 1.527(15) . ? C15 C20 1.528(14) . ? C15 H15 0.98 . ? C16 C17 1.537(14) . ? C16 H16A 0.97 . ? C16 H16B 0.97 . ? C17 C18 1.512(17) . ? C17 H17A 0.97 . ? C17 H17B 0.97 . ? C18 C19 1.505(17) . ? C18 H18A 0.97 . ? C18 H18B 0.97 . ? C19 C20 1.541(14) . ? C19 H19A 0.97 . ? C19 H19B 0.97 . ? C20 H20A 0.97 . ? C20 H20B 0.97 . ? C21A C26A 1.45(3) . ? C21A C22A 1.52(3) . ? C21A H21A 0.98 . ? C22A C23A 1.61(3) . ? C22A H22A 0.97 . ? C22A H22B 0.97 . ? C23A C24A 1.35(4) . ? C23A H23A 0.97 . ? C23A H23B 0.97 . ? C24A C25A 1.57(4) . ? C24A H24A 0.97 . ? C24A H24B 0.97 . ? C25A C26A 1.55(4) . ? C25A H25A 0.97 . ? C25A H25B 0.97 . ? C26A H26A 0.97 . ? C26A H26B 0.97 . ? C21B C22B 1.50(4) . ? C21B C26B 1.58(4) . ? C21B H21B 0.98 . ? C24B C25B 1.41(7) . ? C24B C23B 1.66(8) . ? C24B H24C 0.97 . ? C24B H24D 0.97 . ? C22B C23B 1.52(4) . ? C22B H22C 0.97 . ? C22B H22D 0.97 . ? C23B H23C 0.97 . ? C23B H23D 0.97 . ? C25B C26B 1.52(4) . ? C25B H25C 0.97 . ? C25B H25D 0.97 . ? C26B H26C 0.97 . ? C26B H26D 0.97 . ? C27A Cl2 1.69(3) . ? C27A Cl1 1.74(3) . ? C27A H27A 0.97 . ? C27A H27B 0.97 . ? C27B Cl4 1.70(4) . ? C27B Cl3 1.74(4) . ? C27B H27C 0.97 . ? C27B H27D 0.97 . ? 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 C2 Mo1 C1 90.7(5) . . ? C2 Mo1 C8 93.3(5) . . ? C1 Mo1 C8 123.6(5) . . ? C2 Mo1 C6 127.7(5) . . ? C1 Mo1 C6 141.3(5) . . ? C8 Mo1 C6 57.7(5) . . ? C2 Mo1 C9 122.4(5) . . ? C1 Mo1 C9 100.6(5) . . ? C8 Mo1 C9 34.9(4) . . ? C6 Mo1 C9 57.3(5) . . ? C2 Mo1 C7 96.8(5) . . ? C1 Mo1 C7 156.8(6) . . ? C8 Mo1 C7 34.3(5) . . ? C6 Mo1 C7 34.4(4) . . ? C9 Mo1 C7 57.0(5) . . ? C2 Mo1 C5 150.8(4) . . ? C1 Mo1 C5 109.1(5) . . ? C8 Mo1 C5 58.0(4) . . ? C6 Mo1 C5 34.2(4) . . ? C9 Mo1 C5 34.8(4) . . ? C7 Mo1 C5 57.0(5) . . ? C2 Mo1 P1 88.7(3) . . ? C1 Mo1 P1 88.0(3) . . ? C8 Mo1 P1 148.3(4) . . ? C6 Mo1 P1 96.7(3) . . ? C9 Mo1 P1 147.2(3) . . ? C7 Mo1 P1 114.0(4) . . ? C5 Mo1 P1 112.6(3) . . ? C2 Mo1 Mo2 52.0(4) . . ? C1 Mo1 Mo2 51.7(4) . . ? C8 Mo1 Mo2 141.2(3) . . ? C6 Mo1 Mo2 155.1(3) . . ? C9 Mo1 Mo2 147.3(3) . . ? C7 Mo1 Mo2 145.8(4) . . ? C5 Mo1 Mo2 156.5(3) . . ? P1 Mo1 Mo2 59.15(8) . . ? C1 Mo2 C2 90.3(5) . . ? C1 Mo2 C12 118.4(6) . . ? C2 Mo2 C12 101.0(5) . . ? C1 Mo2 C11 93.1(5) . . ? C2 Mo2 C11 128.2(4) . . ? C12 Mo2 C11 35.2(5) . . ? C1 Mo2 C10 101.6(5) . . ? C2 Mo2 C10 158.5(4) . . ? C12 Mo2 C10 57.6(5) . . ? C11 Mo2 C10 34.4(5) . . ? C1 Mo2 C13 150.6(6) . . ? C2 Mo2 C13 104.0(5) . . ? C12 Mo2 C13 34.3(6) . . ? C11 Mo2 C13 57.8(6) . . ? C10 Mo2 C13 57.7(5) . . ? C1 Mo2 C14 135.0(5) . . ? C2 Mo2 C14 134.3(5) . . ? C12 Mo2 C14 57.2(5) . . ? C11 Mo2 C14 57.5(6) . . ? C10 Mo2 C14 34.8(5) . . ? C13 Mo2 C14 34.5(4) . . ? C1 Mo2 P1 88.0(3) . . ? C2 Mo2 P1 88.2(3) . . ? C12 Mo2 P1 151.6(5) . . ? C11 Mo2 P1 143.5(4) . . ? C10 Mo2 P1 109.8(3) . . ? C13 Mo2 P1 117.5(5) . . ? C14 Mo2 P1 97.3(4) . . ? C1 Mo2 Mo1 51.9(3) . . ? C2 Mo2 Mo1 51.3(3) . . ? C12 Mo2 Mo1 145.2(4) . . ? C11 Mo2 Mo1 142.5(4) . . ? C10 Mo2 Mo1 148.6(4) . . ? C13 Mo2 Mo1 153.4(4) . . ? C14 Mo2 Mo1 156.3(4) . . ? P1 Mo2 Mo1 59.00(8) . . ? C21B P1 C15 106.4(9) . . ? C21B P1 C21A 17.5(9) . . ? C15 P1 C21A 103.5(8) . . ? C21B P1 Mo1 125.2(9) . . ? C15 P1 Mo1 121.4(4) . . ? C21A P1 Mo1 117.2(7) . . ? C21B P1 Mo2 115.2(9) . . ? C15 P1 Mo2 121.0(4) . . ? C21A P1 Mo2 128.0(8) . . ? Mo1 P1 Mo2 61.85(7) . . ? C1 O1 C3 115.8(10) . . ? C2 O2 C4 116.6(9) . . ? F21 B1 F24 99(4) . . ? F21 B1 F12 102(4) . . ? F24 B1 F12 49(2) . . ? F21 B1 F22 133(4) . . ? F24 B1 F22 118(3) . . ? F12 B1 F22 125(3) . . ? F21 B1 F13 114(3) . . ? F24 B1 F13 143(2) . . ? F12 B1 F13 106(3) . . ? F22 B1 F13 48(2) . . ? F21 B1 F14 118(3) . . ? F24 B1 F14 60(3) . . ? F12 B1 F14 102.5(18) . . ? F22 B1 F14 65(2) . . ? F13 B1 F14 112(2) . . ? F21 B1 F23 85(3) . . ? F24 B1 F23 104(4) . . ? F12 B1 F23 56(2) . . ? F22 B1 F23 112(3) . . ? F13 B1 F23 66(2) . . ? F14 B1 F23 153(2) . . ? F21 B1 F11 28(4) . . ? F24 B1 F11 111(2) . . ? F12 B1 F11 129(3) . . ? F22 B1 F11 107(2) . . ? F13 B1 F11 105.1(19) . . ? F14 B1 F11 102.0(17) . . ? F23 B1 F11 105(2) . . ? O1 C1 Mo2 135.1(9) . . ? O1 C1 Mo1 148.5(9) . . ? Mo2 C1 Mo1 76.4(4) . . ? O2 C2 Mo1 135.0(9) . . ? O2 C2 Mo2 148.2(9) . . ? Mo1 C2 Mo2 76.6(4) . . ? O1 C3 H3A 109.5 . . ? O1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? O1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O2 C4 H4A 109.5 . . ? O2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? O2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C9 107.4(11) . . ? C6 C5 Mo1 72.1(6) . . ? C9 C5 Mo1 72.1(7) . . ? C6 C5 H5 126.3 . . ? C9 C5 H5 126.3 . . ? Mo1 C5 H5 121.3 . . ? C5 C6 C7 108.5(12) . . ? C5 C6 Mo1 73.7(7) . . ? C7 C6 Mo1 73.5(7) . . ? C5 C6 H6 125.7 . . ? C7 C6 H6 125.7 . . ? Mo1 C6 H6 119 . . ? C8 C7 C6 108.7(13) . . ? C8 C7 Mo1 71.8(7) . . ? C6 C7 Mo1 72.1(7) . . ? C8 C7 H7 125.6 . . ? C6 C7 H7 125.6 . . ? Mo1 C7 H7 122.1 . . ? C7 C8 C9 107.3(12) . . ? C7 C8 Mo1 73.8(8) . . ? C9 C8 Mo1 73.1(7) . . ? C7 C8 H8 126.4 . . ? C9 C8 H8 126.4 . . ? Mo1 C8 H8 118.7 . . ? C8 C9 C5 108.0(12) . . ? C8 C9 Mo1 72.0(7) . . ? C5 C9 Mo1 73.2(6) . . ? C8 C9 H9 126 . . ? C5 C9 H9 126 . . ? Mo1 C9 H9 120.6 . . ? C11 C10 C14 107.9(13) . . ? C11 C10 Mo2 72.1(7) . . ? C14 C10 Mo2 73.0(7) . . ? C11 C10 H10 126 . . ? C14 C10 H10 126 . . ? Mo2 C10 H10 120.6 . . ? C10 C11 C12 107.6(15) . . ? C10 C11 Mo2 73.5(7) . . ? C12 C11 Mo2 72.3(8) . . ? C10 C11 H11 126.2 . . ? C12 C11 H11 126.2 . . ? Mo2 C11 H11 119.9 . . ? C13 C12 C11 108.7(13) . . ? C13 C12 Mo2 74.0(8) . . ? C11 C12 Mo2 72.6(7) . . ? C13 C12 H12 125.6 . . ? C11 C12 H12 125.6 . . ? Mo2 C12 H12 119.6 . . ? C12 C13 C14 107.7(16) . . ? C12 C13 Mo2 71.7(8) . . ? C14 C13 Mo2 72.9(7) . . ? C12 C13 H13 126.2 . . ? C14 C13 H13 126.2 . . ? Mo2 C13 H13 121 . . ? C13 C14 C10 108.0(15) . . ? C13 C14 Mo2 72.6(8) . . ? C10 C14 Mo2 72.2(7) . . ? C13 C14 H14 126 . . ? C10 C14 H14 126 . . ? Mo2 C14 H14 121 . . ? C16 C15 C20 108.5(9) . . ? C16 C15 P1 112.5(7) . . ? C20 C15 P1 112.3(7) . . ? C16 C15 H15 107.8 . . ? C20 C15 H15 107.8 . . ? P1 C15 H15 107.8 . . ? C15 C16 C17 110.7(10) . . ? C15 C16 H16A 109.5 . . ? C17 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 108.1 . . ? C18 C17 C16 111.1(10) . . ? C18 C17 H17A 109.4 . . ? C16 C17 H17A 109.4 . . ? C18 C17 H17B 109.4 . . ? C16 C17 H17B 109.4 . . ? H17A C17 H17B 108 . . ? C19 C18 C17 111.7(10) . . ? C19 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? C19 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? C18 C19 C20 110.5(9) . . ? C18 C19 H19A 109.5 . . ? C20 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? C15 C20 C19 112.2(9) . . ? C15 C20 H20A 109.2 . . ? C19 C20 H20A 109.2 . . ? C15 C20 H20B 109.2 . . ? C19 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C26A C21A C22A 109(2) . . ? C26A C21A P1 112.3(19) . . ? C22A C21A P1 111.3(16) . . ? C26A C21A H21A 108.2 . . ? C22A C21A H21A 108.2 . . ? P1 C21A H21A 108.2 . . ? C21A C22A C23A 111(2) . . ? C21A C22A H22A 109.3 . . ? C23A C22A H22A 109.3 . . ? C21A C22A H22B 109.3 . . ? C23A C22A H22B 109.3 . . ? H22A C22A H22B 108 . . ? C24A C23A C22A 111(3) . . ? C24A C23A H23A 109.5 . . ? C22A C23A H23A 109.5 . . ? C24A C23A H23B 109.5 . . ? C22A C23A H23B 109.5 . . ? H23A C23A H23B 108.1 . . ? C23A C24A C25A 115(2) . . ? C23A C24A H24A 108.5 . . ? C25A C24A H24A 108.5 . . ? C23A C24A H24B 108.5 . . ? C25A C24A H24B 108.5 . . ? H24A C24A H24B 107.5 . . ? C26A C25A C24A 109(2) . . ? C26A C25A H25A 109.9 . . ? C24A C25A H25A 109.9 . . ? C26A C25A H25B 109.9 . . ? C24A C25A H25B 109.9 . . ? H25A C25A H25B 108.3 . . ? C21A C26A C25A 113(2) . . ? C21A C26A H26A 109 . . ? C25A C26A H26A 109 . . ? C21A C26A H26B 109 . . ? C25A C26A H26B 109 . . ? H26A C26A H26B 107.8 . . ? C22B C21B C26B 111(3) . . ? C22B C21B P1 115.2(19) . . ? C26B C21B P1 108.9(18) . . ? C22B C21B H21B 107.1 . . ? C26B C21B H21B 107.1 . . ? P1 C21B H21B 107.1 . . ? C25B C24B C23B 110(4) . . ? C25B C24B H24C 109.7 . . ? C23B C24B H24C 109.7 . . ? C25B C24B H24D 109.7 . . ? C23B C24B H24D 109.7 . . ? H24C C24B H24D 108.2 . . ? C21B C22B C23B 113(3) . . ? C21B C22B H22C 108.9 . . ? C23B C22B H22C 108.9 . . ? C21B C22B H22D 108.9 . . ? C23B C22B H22D 108.9 . . ? H22C C22B H22D 107.7 . . ? C22B C23B C24B 109(3) . . ? C22B C23B H23C 109.8 . . ? C24B C23B H23C 109.8 . . ? C22B C23B H23D 109.8 . . ? C24B C23B H23D 109.8 . . ? H23C C23B H23D 108.3 . . ? C24B C25B C26B 113(4) . . ? C24B C25B H25C 109 . . ? C26B C25B H25C 109 . . ? C24B C25B H25D 109 . . ? C26B C25B H25D 109 . . ? H25C C25B H25D 107.8 . . ? C25B C26B C21B 111(2) . . ? C25B C26B H26C 109.3 . . ? C21B C26B H26C 109.3 . . ? C25B C26B H26D 109.3 . . ? C21B C26B H26D 109.3 . . ? H26C C26B H26D 108 . . ? Cl2 C27A Cl1 115.1(19) . . ? Cl2 C27A H27A 108.5 . . ? Cl1 C27A H27A 108.5 . . ? Cl2 C27A H27B 108.5 . . ? Cl1 C27A H27B 108.5 . . ? H27A C27A H27B 107.5 . . ? Cl4 C27B Cl3 110(2) . . ? Cl4 C27B H27C 109.6 . . ? Cl3 C27B H27C 109.6 . . ? Cl4 C27B H27D 109.6 . . ? Cl3 C27B H27D 109.6 . . ? H27C C27B H27D 108.1 . . ? #===END # CIF produced by WinGX routine CIF_UPDATE # Created on 2004-11-29 at 18:04:12 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : c:\wingx\files\archive.dat # CIF files read : mr05vi1n struct data_compound6 _audit_creation_date 2004-11-29T18:04:12-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FM #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C37 H58 B1 Cl2 F4 Mo2 N2 O2 P1' _chemical_formula_sum 'C37 H58 B1 Cl2 F4 Mo2 N2 O2 P1' _chemical_formula_weight 943.41 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.2905(19) _cell_length_b 17.630(4) _cell_length_c 25.898(5) _cell_angle_alpha 90 _cell_angle_beta 94.555(4) _cell_angle_gamma 90 _cell_volume 4228.5(15) _cell_formula_units_Z 4 _cell_measurement_temperature 393(2) _cell_measurement_reflns_used 1000 _cell_measurement_theta_min 3.33 _cell_measurement_theta_max 27.92 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.61 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'BRUKER Sadabs' _exptl_absorpt_correction_T_min 0.6384 _exptl_absorpt_correction_T_max 0.9022 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 393(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart-CCD-1000 BRUKER' _diffrn_measurement_method 'omega scans' _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_unetI/netI 0.0393 _diffrn_reflns_number 10230 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.4 _diffrn_reflns_theta_max 28.34 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _reflns_number_total 10230 _reflns_number_gt 7939 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker AXS)' _computing_cell_refinement 'SAINT+ (Bruker AXS)' _computing_data_reduction 'SAINT + (Bruker AXS)' _computing_structure_solution 'DIRDIF99 (Beurkens et al, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+5.0302P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 10230 _refine_ls_number_parameters 692 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0615 _refine_ls_wR_factor_gt 0.0555 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.411 _refine_diff_density_min -0.456 _refine_diff_density_rms 0.086 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Mo Mo -1.6832 0.6857 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Mo1 Mo 0.99691(2) 0.818402(11) 0.151844(7) 0.01340(5) Uani 1 1 d . . . Mo2 Mo 1.20955(2) 0.760909(11) 0.214433(7) 0.01344(5) Uani 1 1 d . . . P1 P 1.08207(6) 0.69157(3) 0.14646(2) 0.01476(12) Uani 1 1 d . . . O1 O 0.98890(18) 0.89010(10) 0.26590(6) 0.0236(4) Uani 1 1 d . . . O2 O 1.26794(18) 0.93737(9) 0.19592(7) 0.0213(4) Uani 1 1 d . . . N1 N 0.9910(2) 0.70146(12) 0.29547(8) 0.0247(5) Uani 1 1 d . . . N2 N 1.2253(2) 0.86991(11) 0.07200(7) 0.0182(4) Uani 1 1 d . . . B1 B 0.9677(3) 0.85092(18) 0.91941(12) 0.0282(7) Uani 1 1 d . . . F1 F 0.82445(17) 0.85673(9) 0.89861(6) 0.0348(4) Uani 1 1 d . . . F2 F 1.02603(19) 0.78425(10) 0.90219(7) 0.0446(5) Uani 1 1 d . . . F3 F 0.9700(2) 0.84918(10) 0.97300(6) 0.0448(4) Uani 1 1 d . . . F4 F 1.04632(19) 0.91207(10) 0.90323(7) 0.0481(5) Uani 1 1 d . . . C1 C 1.0609(3) 0.86099(13) 0.22598(9) 0.0184(5) Uani 1 1 d . . . C2 C 1.1755(2) 0.87763(13) 0.20083(9) 0.0165(5) Uani 1 1 d . . . C3 C 1.0842(4) 0.9201(2) 0.30674(12) 0.0359(7) Uani 1 1 d . . . C4 C 1.1933(3) 1.00721(15) 0.18392(12) 0.0277(6) Uani 1 1 d . . . C5 C 1.1424(2) 0.84917(13) 0.09989(9) 0.0167(5) Uani 1 1 d . . . C6 C 1.0695(3) 0.72023(14) 0.26556(9) 0.0189(5) Uani 1 1 d . . . C7 C 1.3294(3) 0.91142(14) 0.04364(9) 0.0198(5) Uani 1 1 d . . . C8 C 1.3780(4) 0.8602(2) 0.00160(13) 0.0375(8) Uani 1 1 d . . . C9 C 1.2526(4) 0.98161(19) 0.02097(14) 0.0392(8) Uani 1 1 d . . . C10 C 1.4537(3) 0.9319(2) 0.08278(12) 0.0339(7) Uani 1 1 d . . . C11 C 0.8808(3) 0.68496(15) 0.33135(9) 0.0242(6) Uani 1 1 d . . . C12 C 0.7371(3) 0.6778(3) 0.29870(13) 0.0427(8) Uani 1 1 d . . . C13 C 0.9209(4) 0.60994(18) 0.35777(12) 0.0332(7) Uani 1 1 d . . . C14 C 0.8788(4) 0.74931(19) 0.36981(14) 0.0408(8) Uani 1 1 d . . . C15 C 0.7515(3) 0.80046(17) 0.14730(12) 0.0319(7) Uani 1 1 d . . . C16 C 0.7804(3) 0.87352(19) 0.16623(12) 0.0325(7) Uani 1 1 d . . . C17 C 0.8356(3) 0.91675(16) 0.12678(13) 0.0326(7) Uani 1 1 d . . . C18 C 0.8385(3) 0.8697(2) 0.08347(11) 0.0365(8) Uani 1 1 d . . . C19 C 0.7880(3) 0.79862(18) 0.09579(12) 0.0347(7) Uani 1 1 d . . . C20 C 1.4374(2) 0.72478(14) 0.19657(10) 0.0202(5) Uani 1 1 d . . . C21 C 1.3920(3) 0.66978(15) 0.23196(10) 0.0220(5) Uani 1 1 d . . . C22 C 1.3774(3) 0.70630(16) 0.27958(10) 0.0242(6) Uani 1 1 d . . . C23 C 1.4109(3) 0.78369(16) 0.27436(10) 0.0225(5) Uani 1 1 d . . . C24 C 1.4487(3) 0.79512(15) 0.22296(10) 0.0202(5) Uani 1 1 d . . . C25 C 0.9599(3) 0.61285(14) 0.16349(10) 0.0189(5) Uani 1 1 d . . . C26 C 0.8623(3) 0.57960(16) 0.11867(11) 0.0262(6) Uani 1 1 d . . . C27 C 0.7500(3) 0.52577(17) 0.13882(11) 0.0295(6) Uani 1 1 d . . . C28 C 0.8228(3) 0.46229(16) 0.17147(12) 0.0327(7) Uani 1 1 d . . . C29 C 0.9221(3) 0.49413(16) 0.21544(11) 0.0288(6) Uani 1 1 d . . . C30 C 1.0333(3) 0.54923(15) 0.19588(11) 0.0234(5) Uani 1 1 d . . . C31 C 1.1862(3) 0.66308(14) 0.09109(9) 0.0187(5) Uani 1 1 d . . . C32 C 1.1044(3) 0.66860(16) 0.03741(10) 0.0226(5) Uani 1 1 d . . . C33 C 1.2059(3) 0.65360(17) -0.00543(10) 0.0289(6) Uani 1 1 d . . . C34 C 1.2803(3) 0.57714(17) 0.00174(11) 0.0339(7) Uani 1 1 d . . . C35 C 1.3606(3) 0.57021(18) 0.05484(11) 0.0313(6) Uani 1 1 d . . . C36 C 1.2611(3) 0.58595(15) 0.09781(10) 0.0232(5) Uani 1 1 d . . . C37 C 0.7850(3) 0.68961(17) 0.94382(12) 0.0338(7) Uani 1 1 d . . . Cl1 Cl 0.64601(9) 0.66211(5) 0.98267(3) 0.0511(2) Uani 1 1 d . . . Cl2 Cl 0.85909(9) 0.61035(4) 0.91396(3) 0.0452(2) Uani 1 1 d . . . H3A H 1.029(3) 0.9409(17) 0.3324(12) 0.044(9) Uiso 1 1 d . . . H3B H 1.146(4) 0.9582(19) 0.2949(13) 0.054(10) Uiso 1 1 d . . . H3C H 1.147(4) 0.879(2) 0.3226(15) 0.075(13) Uiso 1 1 d . . . H4A H 1.142(3) 1.0034(15) 0.1504(11) 0.027(7) Uiso 1 1 d . . . H4B H 1.123(3) 1.0197(16) 0.2097(11) 0.038(8) Uiso 1 1 d . . . H4C H 1.267(3) 1.0456(16) 0.1833(10) 0.029(8) Uiso 1 1 d . . . H8A H 1.428(3) 0.8157(17) 0.0192(11) 0.034(8) Uiso 1 1 d . . . H8B H 1.448(4) 0.8832(19) -0.0171(13) 0.057(10) Uiso 1 1 d . . . H8C H 1.299(4) 0.844(2) -0.0198(14) 0.065(12) Uiso 1 1 d . . . H9A H 1.319(3) 1.0102(18) 0.0039(12) 0.045(9) Uiso 1 1 d . . . H9B H 1.174(4) 0.9659(18) -0.0049(13) 0.048(10) Uiso 1 1 d . . . H9C H 1.222(4) 1.0138(19) 0.0486(13) 0.052(10) Uiso 1 1 d . . . H10A H 1.524(3) 0.9614(16) 0.0679(11) 0.032(8) Uiso 1 1 d . . . H10B H 1.421(3) 0.9612(17) 0.1107(12) 0.041(9) Uiso 1 1 d . . . H10C H 1.500(4) 0.886(2) 0.0973(13) 0.055(11) Uiso 1 1 d . . . H12A H 0.726(4) 0.731(2) 0.2869(13) 0.054(11) Uiso 1 1 d . . . H12B H 0.744(4) 0.637(2) 0.2727(14) 0.065(12) Uiso 1 1 d . . . H12C H 0.660(4) 0.669(2) 0.3235(14) 0.066(11) Uiso 1 1 d . . . H13A H 1.014(4) 0.6144(19) 0.3794(13) 0.055(10) Uiso 1 1 d . . . H13B H 0.844(3) 0.5972(17) 0.3795(12) 0.040(9) Uiso 1 1 d . . . H13C H 0.926(3) 0.5707(18) 0.3325(12) 0.041(9) Uiso 1 1 d . . . H14A H 0.971(3) 0.7495(16) 0.3898(11) 0.030(8) Uiso 1 1 d . . . H14B H 0.862(3) 0.7978(19) 0.3533(12) 0.045(9) Uiso 1 1 d . . . H14C H 0.803(4) 0.7413(19) 0.3924(13) 0.055(10) Uiso 1 1 d . . . H15 H 0.717(3) 0.7607(18) 0.1657(12) 0.044(9) Uiso 1 1 d . . . H16 H 0.769(3) 0.8860(18) 0.1951(12) 0.041(9) Uiso 1 1 d . . . H17 H 0.863(3) 0.9647(19) 0.1297(12) 0.051(10) Uiso 1 1 d . . . H18 H 0.871(3) 0.8806(18) 0.0538(13) 0.046(9) Uiso 1 1 d . . . H19 H 0.775(3) 0.7594(17) 0.0756(12) 0.039(9) Uiso 1 1 d . . . H20 H 1.458(3) 0.7158(14) 0.1624(10) 0.023(7) Uiso 1 1 d . . . H21 H 1.379(3) 0.6199(15) 0.2256(10) 0.021(7) Uiso 1 1 d . . . H22 H 1.348(3) 0.6852(15) 0.3093(10) 0.027(7) Uiso 1 1 d . . . H23 H 1.412(3) 0.8189(15) 0.2996(10) 0.021(7) Uiso 1 1 d . . . H24 H 1.474(3) 0.8383(15) 0.2088(10) 0.021(7) Uiso 1 1 d . . . H25 H 0.905(3) 0.6379(13) 0.1839(9) 0.012(6) Uiso 1 1 d . . . H26A H 0.815(3) 0.6163(15) 0.1003(10) 0.025(7) Uiso 1 1 d . . . H26B H 0.925(3) 0.5518(15) 0.0952(10) 0.026(7) Uiso 1 1 d . . . H27A H 0.690(3) 0.5528(15) 0.1606(10) 0.024(7) Uiso 1 1 d . . . H27B H 0.688(3) 0.5060(16) 0.1098(11) 0.035(8) Uiso 1 1 d . . . H28A H 0.881(3) 0.4302(15) 0.1489(10) 0.028(7) Uiso 1 1 d . . . H28B H 0.752(3) 0.4313(17) 0.1842(11) 0.037(8) Uiso 1 1 d . . . H29A H 0.974(3) 0.4540(16) 0.2336(11) 0.030(8) Uiso 1 1 d . . . H29B H 0.865(3) 0.5206(16) 0.2387(11) 0.035(8) Uiso 1 1 d . . . H30A H 1.094(3) 0.5216(14) 0.1759(9) 0.015(6) Uiso 1 1 d . . . H30B H 1.092(3) 0.5696(14) 0.2252(10) 0.022(7) Uiso 1 1 d . . . H31 H 1.260(3) 0.7009(14) 0.0921(9) 0.018(7) Uiso 1 1 d . . . H32A H 1.064(3) 0.7140(15) 0.0318(9) 0.017(7) Uiso 1 1 d . . . H32B H 1.021(3) 0.6290(16) 0.0340(10) 0.029(7) Uiso 1 1 d . . . H33A H 1.281(3) 0.6914(15) -0.0032(10) 0.024(7) Uiso 1 1 d . . . H33B H 1.150(3) 0.6561(15) -0.0374(11) 0.027(7) Uiso 1 1 d . . . H34A H 1.211(3) 0.5372(15) -0.0023(10) 0.024(7) Uiso 1 1 d . . . H34B H 1.344(3) 0.5687(15) -0.0254(11) 0.029(7) Uiso 1 1 d . . . H35A H 1.434(3) 0.6041(17) 0.0578(11) 0.035(8) Uiso 1 1 d . . . H35B H 1.404(3) 0.5213(19) 0.0599(12) 0.047(9) Uiso 1 1 d . . . H36A H 1.311(3) 0.5814(14) 0.1300(10) 0.019(7) Uiso 1 1 d . . . H36B H 1.188(3) 0.5469(14) 0.0971(9) 0.017(7) Uiso 1 1 d . . . H37A H 0.747(3) 0.7211(17) 0.9169(12) 0.039(9) Uiso 1 1 d . . . H37B H 0.860(3) 0.7132(17) 0.9662(12) 0.039(9) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.01285(10) 0.01492(10) 0.01250(9) 0.00159(8) 0.00139(7) 0.00009(8) Mo2 0.01280(9) 0.01541(10) 0.01212(9) 0.00156(8) 0.00107(7) -0.00023(8) P1 0.0156(3) 0.0143(3) 0.0144(3) 0.0010(2) 0.0014(2) -0.0009(2) O1 0.0206(9) 0.0318(10) 0.0189(9) -0.0084(8) 0.0043(7) 0.0028(8) O2 0.0209(9) 0.0150(8) 0.0276(10) 0.0021(7) -0.0004(7) -0.0034(7) N1 0.0200(11) 0.0331(13) 0.0214(11) 0.0096(9) 0.0047(9) 0.0037(9) N2 0.0180(10) 0.0210(11) 0.0158(10) 0.0024(8) 0.0018(8) -0.0014(8) B1 0.0305(17) 0.0294(17) 0.0247(16) 0.0049(13) 0.0028(13) 0.0019(14) F1 0.0336(9) 0.0363(9) 0.0337(9) 0.0041(7) -0.0026(7) 0.0030(7) F2 0.0478(11) 0.0392(10) 0.0491(11) 0.0035(8) 0.0191(9) 0.0124(8) F3 0.0590(12) 0.0532(11) 0.0214(9) 0.0017(8) -0.0012(8) -0.0014(9) F4 0.0467(11) 0.0422(11) 0.0547(12) 0.0197(9) -0.0005(9) -0.0118(9) C1 0.0196(12) 0.0197(12) 0.0160(12) -0.0014(9) 0.0008(9) 0.0034(10) C2 0.0169(12) 0.0166(12) 0.0155(11) 0.0002(9) -0.0017(9) -0.0015(9) C3 0.0327(17) 0.052(2) 0.0234(15) -0.0174(14) 0.0057(13) -0.0057(16) C4 0.0299(15) 0.0171(13) 0.0361(17) 0.0002(11) 0.0019(13) -0.0011(12) C5 0.0189(12) 0.0152(11) 0.0157(12) -0.0002(9) -0.0011(9) 0.0020(9) C6 0.0167(12) 0.0222(13) 0.0174(12) 0.0012(10) -0.0014(10) 0.0023(10) C7 0.0197(12) 0.0219(13) 0.0189(12) 0.0029(10) 0.0076(10) -0.0060(10) C8 0.0410(19) 0.0397(19) 0.0344(18) -0.0095(14) 0.0202(15) -0.0098(16) C9 0.0403(19) 0.0350(18) 0.043(2) 0.0185(15) 0.0081(16) -0.0014(15) C10 0.0253(15) 0.047(2) 0.0304(16) -0.0030(14) 0.0063(13) -0.0141(14) C11 0.0187(13) 0.0360(15) 0.0189(12) 0.0087(11) 0.0074(10) 0.0010(11) C12 0.0203(15) 0.075(3) 0.0325(17) 0.0081(18) 0.0013(13) 0.0049(16) C13 0.0400(18) 0.0343(17) 0.0262(15) 0.0085(13) 0.0092(14) 0.0009(14) C14 0.049(2) 0.0351(19) 0.0406(19) 0.0014(15) 0.0191(17) 0.0003(16) C15 0.0139(13) 0.0350(17) 0.0464(18) 0.0186(14) -0.0013(12) -0.0027(11) C16 0.0169(13) 0.056(2) 0.0243(15) -0.0072(14) -0.0017(11) 0.0161(13) C17 0.0176(14) 0.0187(14) 0.059(2) 0.0065(13) -0.0093(13) 0.0031(11) C18 0.0199(14) 0.066(2) 0.0236(15) 0.0197(15) 0.0002(11) 0.0162(14) C19 0.0237(15) 0.0389(18) 0.0385(18) -0.0141(14) -0.0158(12) 0.0118(13) C20 0.0112(11) 0.0280(14) 0.0215(13) 0.0000(10) 0.0024(9) 0.0021(10) C21 0.0144(12) 0.0175(13) 0.0332(15) 0.0032(11) -0.0034(10) 0.0018(10) C22 0.0163(12) 0.0358(15) 0.0199(13) 0.0103(11) -0.0038(10) 0.0015(11) C23 0.0161(12) 0.0330(15) 0.0177(13) -0.0045(11) -0.0036(10) 0.0023(11) C24 0.0118(12) 0.0219(13) 0.0268(14) 0.0031(10) 0.0006(10) -0.0046(10) C25 0.0179(12) 0.0180(12) 0.0206(13) 0.0023(10) 0.0006(10) -0.0022(10) C26 0.0264(15) 0.0274(15) 0.0240(14) 0.0021(12) -0.0022(11) -0.0058(12) C27 0.0242(14) 0.0349(16) 0.0291(15) -0.0036(12) 0.0002(12) -0.0134(12) C28 0.0337(16) 0.0233(15) 0.0425(18) -0.0003(13) 0.0110(14) -0.0128(13) C29 0.0301(15) 0.0224(14) 0.0340(16) 0.0091(12) 0.0034(12) -0.0009(12) C30 0.0220(14) 0.0197(13) 0.0285(15) 0.0060(11) 0.0015(11) -0.0021(11) C31 0.0204(12) 0.0189(12) 0.0170(12) -0.0009(9) 0.0038(10) -0.0031(10) C32 0.0270(14) 0.0232(14) 0.0177(12) -0.0011(10) 0.0019(10) -0.0006(12) C33 0.0346(16) 0.0358(16) 0.0166(13) -0.0043(11) 0.0034(12) -0.0080(13) C34 0.0386(17) 0.0346(17) 0.0304(16) -0.0147(13) 0.0144(13) -0.0046(14) C35 0.0314(16) 0.0296(16) 0.0343(16) -0.0066(13) 0.0110(13) 0.0038(13) C36 0.0255(14) 0.0215(13) 0.0230(14) -0.0007(11) 0.0047(11) 0.0016(11) C37 0.0343(17) 0.0304(16) 0.0365(17) 0.0026(14) 0.0011(13) -0.0037(13) Cl1 0.0476(5) 0.0628(6) 0.0442(5) 0.0024(4) 0.0106(4) -0.0138(4) Cl2 0.0503(5) 0.0348(4) 0.0497(5) -0.0101(4) -0.0016(4) -0.0024(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Mo1 C5 2.055(2) . ? Mo1 C1 2.103(2) . ? Mo1 C2 2.262(2) . ? Mo1 C16 2.291(3) . ? Mo1 C15 2.296(3) . ? Mo1 C17 2.349(3) . ? Mo1 C19 2.355(3) . ? Mo1 P1 2.3796(8) . ? Mo1 C18 2.389(3) . ? Mo1 Mo2 2.6550(5) . ? Mo2 C6 2.058(2) . ? Mo2 C2 2.107(2) . ? Mo2 C1 2.275(2) . ? Mo2 C20 2.293(2) . ? Mo2 C24 2.296(2) . ? Mo2 C21 2.353(2) . ? Mo2 C23 2.368(2) . ? Mo2 P1 2.3801(7) . ? Mo2 C22 2.405(2) . ? P1 C31 1.861(2) . ? P1 C25 1.867(2) . ? O1 C1 1.374(3) . ? O1 C3 1.427(3) . ? O2 C2 1.371(3) . ? O2 C4 1.435(3) . ? N1 C6 1.153(3) . ? N1 C11 1.466(3) . ? N2 C5 1.156(3) . ? N2 C7 1.458(3) . ? B1 F2 1.383(4) . ? B1 F4 1.385(3) . ? B1 F3 1.387(3) . ? B1 F1 1.400(3) . ? C1 C2 1.325(3) . ? C3 H3A 0.95(3) . ? C3 H3B 0.95(4) . ? C3 H3C 0.99(4) . ? C4 H4A 0.96(3) . ? C4 H4B 0.99(3) . ? C4 H4C 0.96(3) . ? C7 C8 1.511(4) . ? C7 C10 1.518(4) . ? C7 C9 1.523(4) . ? C8 H8A 1.00(3) . ? C8 H8B 0.93(4) . ? C8 H8C 0.93(4) . ? C9 H9A 0.94(3) . ? C9 H9B 0.99(3) . ? C9 H9C 0.97(3) . ? C10 H10A 0.94(3) . ? C10 H10B 0.96(3) . ? C10 H10C 0.98(3) . ? C11 C14 1.511(4) . ? C11 C13 1.522(4) . ? C11 C12 1.528(4) . ? C12 H12A 0.99(3) . ? C12 H12B 0.99(4) . ? C12 H12C 1.01(4) . ? C13 H13A 1.00(3) . ? C13 H13B 0.97(3) . ? C13 H13C 0.96(3) . ? C14 H14A 0.96(3) . ? C14 H14B 0.96(3) . ? C14 H14C 0.96(4) . ? C15 C16 1.397(4) . ? C15 C19 1.403(4) . ? C15 H15 0.92(3) . ? C16 C17 1.404(4) . ? C16 H16 0.80(3) . ? C17 C18 1.397(4) . ? C17 H17 0.88(3) . ? C18 C19 1.384(4) . ? C18 H18 0.87(3) . ? C19 H19 0.87(3) . ? C20 C24 1.416(4) . ? C20 C21 1.421(3) . ? C20 H20 0.93(3) . ? C21 C22 1.407(4) . ? C21 H21 0.90(3) . ? C22 C23 1.408(4) . ? C22 H22 0.91(3) . ? C23 C24 1.418(3) . ? C23 H23 0.90(3) . ? C24 H24 0.88(3) . ? C25 C30 1.528(3) . ? C25 C26 1.532(4) . ? C25 H25 0.88(2) . ? C26 C27 1.532(4) . ? C26 H26A 0.90(3) . ? C26 H26B 1.00(3) . ? C27 C28 1.528(4) . ? C27 H27A 0.95(3) . ? C27 H27B 0.98(3) . ? C28 C29 1.516(4) . ? C28 H28A 1.01(3) . ? C28 H28B 0.93(3) . ? C29 C30 1.533(4) . ? C29 H29A 0.96(3) . ? C29 H29B 0.96(3) . ? C30 H30A 0.93(2) . ? C30 H30B 0.97(3) . ? C31 C36 1.531(3) . ? C31 C32 1.533(3) . ? C31 H31 0.96(3) . ? C32 C33 1.535(4) . ? C32 H32A 0.89(3) . ? C32 H32B 1.04(3) . ? C33 C34 1.519(4) . ? C33 H33A 0.96(3) . ? C33 H33B 0.94(3) . ? C34 C35 1.516(4) . ? C34 H34A 0.96(3) . ? C34 H34B 0.96(3) . ? C35 C36 1.528(4) . ? C35 H35A 0.91(3) . ? C35 H35B 0.96(3) . ? C36 H36A 0.93(3) . ? C36 H36B 0.97(3) . ? C37 Cl2 1.763(3) . ? C37 Cl1 1.767(3) . ? C37 H37A 0.94(3) . ? C37 H37B 0.96(3) . ? 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 C5 Mo1 C1 110.54(9) . . ? C5 Mo1 C2 75.76(9) . . ? C1 Mo1 C2 35.09(9) . . ? C5 Mo1 C16 128.78(10) . . ? C1 Mo1 C16 83.57(10) . . ? C2 Mo1 C16 109.11(10) . . ? C5 Mo1 C15 134.85(10) . . ? C1 Mo1 C15 107.67(10) . . ? C2 Mo1 C15 140.68(10) . . ? C16 Mo1 C15 35.46(11) . . ? C5 Mo1 C17 93.59(10) . . ? C1 Mo1 C17 96.69(10) . . ? C2 Mo1 C17 103.75(9) . . ? C16 Mo1 C17 35.19(11) . . ? C15 Mo1 C17 58.55(10) . . ? C5 Mo1 C19 100.85(11) . . ? C1 Mo1 C19 140.79(10) . . ? C2 Mo1 C19 161.02(10) . . ? C16 Mo1 C19 58.12(11) . . ? C15 Mo1 C19 35.08(11) . . ? C17 Mo1 C19 57.50(10) . . ? C5 Mo1 P1 88.32(7) . . ? C1 Mo1 P1 108.54(7) . . ? C2 Mo1 P1 103.54(6) . . ? C16 Mo1 P1 135.11(9) . . ? C15 Mo1 P1 101.60(8) . . ? C17 Mo1 P1 152.26(8) . . ? C19 Mo1 P1 94.95(8) . . ? C5 Mo1 C18 79.24(10) . . ? C1 Mo1 C18 130.87(11) . . ? C2 Mo1 C18 128.48(11) . . ? C16 Mo1 C18 57.49(10) . . ? C15 Mo1 C18 57.52(10) . . ? C17 Mo1 C18 34.29(11) . . ? C19 Mo1 C18 33.91(11) . . ? P1 Mo1 C18 120.03(9) . . ? C5 Mo1 Mo2 90.24(7) . . ? C1 Mo1 Mo2 55.69(6) . . ? C2 Mo1 Mo2 49.97(6) . . ? C16 Mo1 Mo2 133.08(8) . . ? C15 Mo1 Mo2 131.80(7) . . ? C17 Mo1 Mo2 151.38(8) . . ? C19 Mo1 Mo2 148.92(8) . . ? P1 Mo1 Mo2 56.103(16) . . ? C18 Mo1 Mo2 169.10(7) . . ? C6 Mo2 C2 110.72(9) . . ? C6 Mo2 C1 76.36(9) . . ? C2 Mo2 C1 34.92(9) . . ? C6 Mo2 C20 132.39(9) . . ? C2 Mo2 C20 111.48(9) . . ? C1 Mo2 C20 145.28(9) . . ? C6 Mo2 C24 133.33(9) . . ? C2 Mo2 C24 83.73(9) . . ? C1 Mo2 C24 112.13(9) . . ? C20 Mo2 C24 35.94(9) . . ? C6 Mo2 C21 96.92(9) . . ? C2 Mo2 C21 142.66(9) . . ? C1 Mo2 C21 159.99(9) . . ? C20 Mo2 C21 35.59(9) . . ? C24 Mo2 C21 58.94(9) . . ? C6 Mo2 C23 98.30(9) . . ? C2 Mo2 C23 92.53(9) . . ? C1 Mo2 C23 103.80(9) . . ? C20 Mo2 C23 59.03(9) . . ? C24 Mo2 C23 35.35(9) . . ? C21 Mo2 C23 58.00(9) . . ? C6 Mo2 P1 89.65(7) . . ? C2 Mo2 P1 108.58(6) . . ? C1 Mo2 P1 102.93(6) . . ? C20 Mo2 P1 96.97(7) . . ? C24 Mo2 P1 128.83(7) . . ? C21 Mo2 P1 95.77(7) . . ? C23 Mo2 P1 153.21(7) . . ? C6 Mo2 C22 79.45(9) . . ? C2 Mo2 C22 126.04(9) . . ? C1 Mo2 C22 125.78(9) . . ? C20 Mo2 C22 58.19(9) . . ? C24 Mo2 C22 57.94(9) . . ? C21 Mo2 C22 34.38(9) . . ? C23 Mo2 C22 34.31(9) . . ? P1 Mo2 C22 124.75(7) . . ? C6 Mo2 Mo1 92.75(7) . . ? C2 Mo2 Mo1 55.29(6) . . ? C1 Mo2 Mo1 49.76(6) . . ? C20 Mo2 Mo1 129.58(6) . . ? C24 Mo2 Mo1 128.75(7) . . ? C21 Mo2 Mo1 150.23(7) . . ? C23 Mo2 Mo1 147.79(7) . . ? P1 Mo2 Mo1 56.088(19) . . ? C22 Mo2 Mo1 172.06(6) . . ? C31 P1 C25 110.12(11) . . ? C31 P1 Mo1 119.62(8) . . ? C25 P1 Mo1 118.26(8) . . ? C31 P1 Mo2 116.74(8) . . ? C25 P1 Mo2 118.88(8) . . ? Mo1 P1 Mo2 67.809(19) . . ? C1 O1 C3 112.7(2) . . ? C2 O2 C4 112.56(19) . . ? C6 N1 C11 173.4(2) . . ? C5 N2 C7 167.3(2) . . ? F2 B1 F4 109.5(2) . . ? F2 B1 F3 109.2(2) . . ? F4 B1 F3 110.7(3) . . ? F2 B1 F1 108.8(2) . . ? F4 B1 F1 109.5(2) . . ? F3 B1 F1 109.0(2) . . ? C2 C1 O1 138.2(2) . . ? C2 C1 Mo1 79.05(15) . . ? O1 C1 Mo1 134.52(17) . . ? C2 C1 Mo2 65.59(14) . . ? O1 C1 Mo2 136.48(16) . . ? Mo1 C1 Mo2 74.55(7) . . ? C1 C2 O2 138.6(2) . . ? C1 C2 Mo2 79.48(15) . . ? O2 C2 Mo2 132.75(16) . . ? C1 C2 Mo1 65.86(14) . . ? O2 C2 Mo1 137.67(16) . . ? Mo2 C2 Mo1 74.73(7) . . ? O1 C3 H3A 109.0(19) . . ? O1 C3 H3B 112(2) . . ? H3A C3 H3B 109(3) . . ? O1 C3 H3C 110(2) . . ? H3A C3 H3C 109(3) . . ? H3B C3 H3C 107(3) . . ? O2 C4 H4A 109.4(16) . . ? O2 C4 H4B 112.1(17) . . ? H4A C4 H4B 109(2) . . ? O2 C4 H4C 105.9(16) . . ? H4A C4 H4C 110(2) . . ? H4B C4 H4C 111(2) . . ? N2 C5 Mo1 176.5(2) . . ? N1 C6 Mo2 176.1(2) . . ? N2 C7 C8 108.1(2) . . ? N2 C7 C10 106.4(2) . . ? C8 C7 C10 111.6(2) . . ? N2 C7 C9 107.0(2) . . ? C8 C7 C9 111.5(3) . . ? C10 C7 C9 111.9(3) . . ? C7 C8 H8A 107.1(17) . . ? C7 C8 H8B 112(2) . . ? H8A C8 H8B 105(3) . . ? C7 C8 H8C 110(2) . . ? H8A C8 H8C 110(3) . . ? H8B C8 H8C 112(3) . . ? C7 C9 H9A 108.2(19) . . ? C7 C9 H9B 109.3(19) . . ? H9A C9 H9B 108(3) . . ? C7 C9 H9C 110(2) . . ? H9A C9 H9C 106(3) . . ? H9B C9 H9C 115(3) . . ? C7 C10 H10A 112.0(17) . . ? C7 C10 H10B 111.5(18) . . ? H10A C10 H10B 106(2) . . ? C7 C10 H10C 110(2) . . ? H10A C10 H10C 108(3) . . ? H10B C10 H10C 108(3) . . ? N1 C11 C14 108.3(2) . . ? N1 C11 C13 107.4(2) . . ? C14 C11 C13 111.8(2) . . ? N1 C11 C12 106.8(2) . . ? C14 C11 C12 111.8(3) . . ? C13 C11 C12 110.4(3) . . ? C11 C12 H12A 99(2) . . ? C11 C12 H12B 110(2) . . ? H12A C12 H12B 119(3) . . ? C11 C12 H12C 107(2) . . ? H12A C12 H12C 106(3) . . ? H12B C12 H12C 114(3) . . ? C11 C13 H13A 110.8(19) . . ? C11 C13 H13B 107.2(18) . . ? H13A C13 H13B 110(3) . . ? C11 C13 H13C 110.2(18) . . ? H13A C13 H13C 111(3) . . ? H13B C13 H13C 108(2) . . ? C11 C14 H14A 107.5(17) . . ? C11 C14 H14B 112.5(19) . . ? H14A C14 H14B 110(3) . . ? C11 C14 H14C 110(2) . . ? H14A C14 H14C 110(3) . . ? H14B C14 H14C 107(3) . . ? C16 C15 C19 107.5(3) . . ? C16 C15 Mo1 72.09(16) . . ? C19 C15 Mo1 74.79(16) . . ? C16 C15 H15 126(2) . . ? C19 C15 H15 127(2) . . ? Mo1 C15 H15 117.7(19) . . ? C15 C16 C17 108.4(3) . . ? C15 C16 Mo1 72.45(16) . . ? C17 C16 Mo1 74.68(16) . . ? C15 C16 H16 123(2) . . ? C17 C16 H16 128(2) . . ? Mo1 C16 H16 117(2) . . ? C18 C17 C16 107.0(3) . . ? C18 C17 Mo1 74.39(16) . . ? C16 C17 Mo1 70.13(15) . . ? C18 C17 H17 128(2) . . ? C16 C17 H17 125(2) . . ? Mo1 C17 H17 121(2) . . ? C19 C18 C17 108.9(3) . . ? C19 C18 Mo1 71.73(16) . . ? C17 C18 Mo1 71.32(16) . . ? C19 C18 H18 123(2) . . ? C17 C18 H18 128(2) . . ? Mo1 C18 H18 120(2) . . ? C18 C19 C15 108.1(3) . . ? C18 C19 Mo1 74.36(17) . . ? C15 C19 Mo1 70.13(16) . . ? C18 C19 H19 128(2) . . ? C15 C19 H19 124(2) . . ? Mo1 C19 H19 124(2) . . ? C24 C20 C21 107.5(2) . . ? C24 C20 Mo2 72.13(14) . . ? C21 C20 Mo2 74.52(14) . . ? C24 C20 H20 126.4(16) . . ? C21 C20 H20 126.1(16) . . ? Mo2 C20 H20 119.9(16) . . ? C22 C21 C20 107.9(2) . . ? C22 C21 Mo2 74.84(15) . . ? C20 C21 Mo2 69.89(13) . . ? C22 C21 H21 125.8(16) . . ? C20 C21 H21 126.2(17) . . ? Mo2 C21 H21 123.2(16) . . ? C21 C22 C23 108.8(2) . . ? C21 C22 Mo2 70.78(14) . . ? C23 C22 Mo2 71.39(14) . . ? C21 C22 H22 127.3(17) . . ? C23 C22 H22 123.9(17) . . ? Mo2 C22 H22 122.3(17) . . ? C22 C23 C24 107.5(2) . . ? C22 C23 Mo2 74.30(15) . . ? C24 C23 Mo2 69.54(14) . . ? C22 C23 H23 126.0(17) . . ? C24 C23 H23 126.4(17) . . ? Mo2 C23 H23 124.0(16) . . ? C20 C24 C23 108.3(2) . . ? C20 C24 Mo2 71.92(13) . . ? C23 C24 Mo2 75.11(14) . . ? C20 C24 H24 124.5(17) . . ? C23 C24 H24 127.2(17) . . ? Mo2 C24 H24 118.2(17) . . ? C30 C25 C26 110.3(2) . . ? C30 C25 P1 114.98(17) . . ? C26 C25 P1 116.09(17) . . ? C30 C25 H25 107.0(16) . . ? C26 C25 H25 108.0(16) . . ? P1 C25 H25 99.3(15) . . ? C25 C26 C27 110.9(2) . . ? C25 C26 H26A 111.2(17) . . ? C27 C26 H26A 108.0(17) . . ? C25 C26 H26B 108.1(15) . . ? C27 C26 H26B 110.3(15) . . ? H26A C26 H26B 108(2) . . ? C28 C27 C26 111.0(2) . . ? C28 C27 H27A 107.1(16) . . ? C26 C27 H27A 109.8(16) . . ? C28 C27 H27B 111.9(17) . . ? C26 C27 H27B 109.7(17) . . ? H27A C27 H27B 107(2) . . ? C29 C28 C27 111.2(2) . . ? C29 C28 H28A 108.6(16) . . ? C27 C28 H28A 109.1(16) . . ? C29 C28 H28B 110.8(18) . . ? C27 C28 H28B 109.4(18) . . ? H28A C28 H28B 108(2) . . ? C28 C29 C30 111.9(2) . . ? C28 C29 H29A 110.5(17) . . ? C30 C29 H29A 107.6(17) . . ? C28 C29 H29B 108.5(17) . . ? C30 C29 H29B 108.8(17) . . ? H29A C29 H29B 110(2) . . ? C25 C30 C29 111.3(2) . . ? C25 C30 H30A 110.0(15) . . ? C29 C30 H30A 107.8(15) . . ? C25 C30 H30B 110.9(15) . . ? C29 C30 H30B 109.3(15) . . ? H30A C30 H30B 107(2) . . ? C36 C31 C32 110.3(2) . . ? C36 C31 P1 114.30(17) . . ? C32 C31 P1 115.53(17) . . ? C36 C31 H31 107.2(15) . . ? C32 C31 H31 106.5(15) . . ? P1 C31 H31 101.9(15) . . ? C31 C32 C33 110.8(2) . . ? C31 C32 H32A 112.1(16) . . ? C33 C32 H32A 108.2(16) . . ? C31 C32 H32B 110.3(15) . . ? C33 C32 H32B 108.5(15) . . ? H32A C32 H32B 107(2) . . ? C34 C33 C32 111.4(2) . . ? C34 C33 H33A 106.7(16) . . ? C32 C33 H33A 108.6(16) . . ? C34 C33 H33B 111.3(17) . . ? C32 C33 H33B 107.3(16) . . ? H33A C33 H33B 112(2) . . ? C35 C34 C33 111.6(2) . . ? C35 C34 H34A 108.7(16) . . ? C33 C34 H34A 110.0(16) . . ? C35 C34 H34B 111.2(16) . . ? C33 C34 H34B 110.3(16) . . ? H34A C34 H34B 105(2) . . ? C34 C35 C36 111.3(2) . . ? C34 C35 H35A 109.7(19) . . ? C36 C35 H35A 108.4(18) . . ? C34 C35 H35B 111.6(19) . . ? C36 C35 H35B 109.7(19) . . ? H35A C35 H35B 106(3) . . ? C35 C36 C31 112.0(2) . . ? C35 C36 H36A 110.4(16) . . ? C31 C36 H36A 111.9(16) . . ? C35 C36 H36B 108.9(14) . . ? C31 C36 H36B 108.4(14) . . ? H36A C36 H36B 105(2) . . ? Cl2 C37 Cl1 111.15(17) . . ? Cl2 C37 H37A 106.3(18) . . ? Cl1 C37 H37A 109.5(19) . . ? Cl2 C37 H37B 108.6(18) . . ? Cl1 C37 H37B 107.4(18) . . ? H37A C37 H37B 114(3) . . ? 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 C5 Mo1 Mo2 C6 -175.53(9) . . . . ? C1 Mo1 Mo2 C6 69.52(10) . . . . ? C2 Mo1 Mo2 C6 113.43(10) . . . . ? C16 Mo1 Mo2 C6 34.97(14) . . . . ? C15 Mo1 Mo2 C6 -13.75(13) . . . . ? C17 Mo1 Mo2 C6 86.49(17) . . . . ? C19 Mo1 Mo2 C6 -63.71(17) . . . . ? P1 Mo1 Mo2 C6 -87.73(7) . . . . ? C18 Mo1 Mo2 C6 -160.3(5) . . . . ? C5 Mo1 Mo2 C2 71.04(10) . . . . ? C1 Mo1 Mo2 C2 -43.91(11) . . . . ? C16 Mo1 Mo2 C2 -78.46(14) . . . . ? C15 Mo1 Mo2 C2 -127.17(13) . . . . ? C17 Mo1 Mo2 C2 -26.93(18) . . . . ? C19 Mo1 Mo2 C2 -177.14(17) . . . . ? P1 Mo1 Mo2 C2 158.85(8) . . . . ? C18 Mo1 Mo2 C2 86.3(5) . . . . ? C5 Mo1 Mo2 C1 114.95(10) . . . . ? C2 Mo1 Mo2 C1 43.91(11) . . . . ? C16 Mo1 Mo2 C1 -34.55(14) . . . . ? C15 Mo1 Mo2 C1 -83.26(14) . . . . ? C17 Mo1 Mo2 C1 16.98(18) . . . . ? C19 Mo1 Mo2 C1 -133.23(17) . . . . ? P1 Mo1 Mo2 C1 -157.24(8) . . . . ? C18 Mo1 Mo2 C1 130.2(5) . . . . ? C5 Mo1 Mo2 C20 -19.28(11) . . . . ? C1 Mo1 Mo2 C20 -134.22(12) . . . . ? C2 Mo1 Mo2 C20 -90.32(11) . . . . ? C16 Mo1 Mo2 C20 -168.77(14) . . . . ? C15 Mo1 Mo2 C20 142.51(14) . . . . ? C17 Mo1 Mo2 C20 -117.25(18) . . . . ? C19 Mo1 Mo2 C20 92.54(18) . . . . ? P1 Mo1 Mo2 C20 68.53(9) . . . . ? C18 Mo1 Mo2 C20 -4.0(5) . . . . ? C5 Mo1 Mo2 C24 27.61(10) . . . . ? C1 Mo1 Mo2 C24 -87.34(12) . . . . ? C2 Mo1 Mo2 C24 -43.43(11) . . . . ? C16 Mo1 Mo2 C24 -121.89(14) . . . . ? C15 Mo1 Mo2 C24 -170.60(14) . . . . ? C17 Mo1 Mo2 C24 -70.36(18) . . . . ? C19 Mo1 Mo2 C24 139.43(18) . . . . ? P1 Mo1 Mo2 C24 115.42(9) . . . . ? C18 Mo1 Mo2 C24 42.9(5) . . . . ? C5 Mo1 Mo2 C21 -66.45(14) . . . . ? C1 Mo1 Mo2 C21 178.60(15) . . . . ? C2 Mo1 Mo2 C21 -137.49(15) . . . . ? C16 Mo1 Mo2 C21 144.06(17) . . . . ? C15 Mo1 Mo2 C21 95.34(17) . . . . ? C17 Mo1 Mo2 C21 -164.4(2) . . . . ? C19 Mo1 Mo2 C21 45.4(2) . . . . ? P1 Mo1 Mo2 C21 21.36(13) . . . . ? C18 Mo1 Mo2 C21 -51.2(5) . . . . ? C5 Mo1 Mo2 C23 74.13(13) . . . . ? C1 Mo1 Mo2 C23 -40.81(14) . . . . ? C2 Mo1 Mo2 C23 3.10(14) . . . . ? C16 Mo1 Mo2 C23 -75.36(17) . . . . ? C15 Mo1 Mo2 C23 -124.08(16) . . . . ? C17 Mo1 Mo2 C23 -23.8(2) . . . . ? C19 Mo1 Mo2 C23 -174.05(19) . . . . ? P1 Mo1 Mo2 C23 161.94(12) . . . . ? C18 Mo1 Mo2 C23 89.4(5) . . . . ? C5 Mo1 Mo2 P1 -87.81(7) . . . . ? C1 Mo1 Mo2 P1 157.24(8) . . . . ? C2 Mo1 Mo2 P1 -158.85(8) . . . . ? C16 Mo1 Mo2 P1 122.70(12) . . . . ? C15 Mo1 Mo2 P1 73.98(11) . . . . ? C17 Mo1 Mo2 P1 174.22(16) . . . . ? C19 Mo1 Mo2 P1 24.01(16) . . . . ? C18 Mo1 Mo2 P1 -72.5(5) . . . . ? C5 Mo1 Mo2 C22 173.5(5) . . . . ? C1 Mo1 Mo2 C22 58.5(5) . . . . ? C2 Mo1 Mo2 C22 102.4(5) . . . . ? C16 Mo1 Mo2 C22 24.0(5) . . . . ? C15 Mo1 Mo2 C22 -24.7(5) . . . . ? C17 Mo1 Mo2 C22 75.5(5) . . . . ? C19 Mo1 Mo2 C22 -74.7(5) . . . . ? P1 Mo1 Mo2 C22 -98.7(5) . . . . ? C18 Mo1 Mo2 C22 -171.2(7) . . . . ? C5 Mo1 P1 C31 -17.66(11) . . . . ? C1 Mo1 P1 C31 -128.78(12) . . . . ? C2 Mo1 P1 C31 -92.57(11) . . . . ? C16 Mo1 P1 C31 131.47(14) . . . . ? C15 Mo1 P1 C31 117.92(12) . . . . ? C17 Mo1 P1 C31 76.9(2) . . . . ? C19 Mo1 P1 C31 83.09(13) . . . . ? C18 Mo1 P1 C31 58.89(13) . . . . ? Mo2 Mo1 P1 C31 -109.09(10) . . . . ? C5 Mo1 P1 C25 -156.67(11) . . . . ? C1 Mo1 P1 C25 92.21(11) . . . . ? C2 Mo1 P1 C25 128.41(11) . . . . ? C16 Mo1 P1 C25 -7.54(14) . . . . ? C15 Mo1 P1 C25 -21.09(12) . . . . ? C17 Mo1 P1 C25 -62.2(2) . . . . ? C19 Mo1 P1 C25 -55.93(12) . . . . ? C18 Mo1 P1 C25 -80.13(12) . . . . ? Mo2 Mo1 P1 C25 111.90(9) . . . . ? C5 Mo1 P1 Mo2 91.43(7) . . . . ? C1 Mo1 P1 Mo2 -19.69(7) . . . . ? C2 Mo1 P1 Mo2 16.51(6) . . . . ? C16 Mo1 P1 Mo2 -119.44(11) . . . . ? C15 Mo1 P1 Mo2 -132.99(8) . . . . ? C17 Mo1 P1 Mo2 -174.05(17) . . . . ? C19 Mo1 P1 Mo2 -167.83(8) . . . . ? C18 Mo1 P1 Mo2 167.97(8) . . . . ? C6 Mo2 P1 C31 -153.35(11) . . . . ? C2 Mo2 P1 C31 94.86(11) . . . . ? C1 Mo2 P1 C31 130.73(11) . . . . ? C20 Mo2 P1 C31 -20.63(11) . . . . ? C24 Mo2 P1 C31 -2.19(13) . . . . ? C21 Mo2 P1 C31 -56.43(11) . . . . ? C23 Mo2 P1 C31 -45.40(17) . . . . ? C22 Mo2 P1 C31 -76.47(12) . . . . ? Mo1 Mo2 P1 C31 113.09(9) . . . . ? C6 Mo2 P1 C25 -17.48(11) . . . . ? C2 Mo2 P1 C25 -129.27(11) . . . . ? C1 Mo2 P1 C25 -93.40(11) . . . . ? C20 Mo2 P1 C25 115.24(11) . . . . ? C24 Mo2 P1 C25 133.68(12) . . . . ? C21 Mo2 P1 C25 79.44(11) . . . . ? C23 Mo2 P1 C25 90.47(17) . . . . ? C22 Mo2 P1 C25 59.40(12) . . . . ? Mo1 Mo2 P1 C25 -111.03(10) . . . . ? C6 Mo2 P1 Mo1 93.55(7) . . . . ? C2 Mo2 P1 Mo1 -18.24(7) . . . . ? C1 Mo2 P1 Mo1 17.64(6) . . . . ? C20 Mo2 P1 Mo1 -133.73(6) . . . . ? C24 Mo2 P1 Mo1 -115.28(9) . . . . ? C21 Mo2 P1 Mo1 -169.53(6) . . . . ? C23 Mo2 P1 Mo1 -158.50(14) . . . . ? C22 Mo2 P1 Mo1 170.43(8) . . . . ? C3 O1 C1 C2 -38.5(4) . . . . ? C3 O1 C1 Mo1 -172.9(2) . . . . ? C3 O1 C1 Mo2 67.6(3) . . . . ? C5 Mo1 C1 C2 -8.05(17) . . . . ? C16 Mo1 C1 C2 -137.17(17) . . . . ? C15 Mo1 C1 C2 -163.51(15) . . . . ? C17 Mo1 C1 C2 -104.44(16) . . . . ? C19 Mo1 C1 C2 -149.03(17) . . . . ? P1 Mo1 C1 C2 87.26(14) . . . . ? C18 Mo1 C1 C2 -101.52(17) . . . . ? Mo2 Mo1 C1 C2 67.47(13) . . . . ? C5 Mo1 C1 O1 142.9(2) . . . . ? C2 Mo1 C1 O1 151.0(3) . . . . ? C16 Mo1 C1 O1 13.8(2) . . . . ? C15 Mo1 C1 O1 -12.5(3) . . . . ? C17 Mo1 C1 O1 46.5(2) . . . . ? C19 Mo1 C1 O1 1.9(3) . . . . ? P1 Mo1 C1 O1 -121.8(2) . . . . ? C18 Mo1 C1 O1 49.5(3) . . . . ? Mo2 Mo1 C1 O1 -141.6(3) . . . . ? C5 Mo1 C1 Mo2 -75.52(9) . . . . ? C2 Mo1 C1 Mo2 -67.47(13) . . . . ? C16 Mo1 C1 Mo2 155.37(10) . . . . ? C15 Mo1 C1 Mo2 129.02(8) . . . . ? C17 Mo1 C1 Mo2 -171.91(8) . . . . ? C19 Mo1 C1 Mo2 143.50(14) . . . . ? P1 Mo1 C1 Mo2 19.79(7) . . . . ? C18 Mo1 C1 Mo2 -168.99(10) . . . . ? C6 Mo2 C1 C2 169.55(16) . . . . ? C20 Mo2 C1 C2 19.4(2) . . . . ? C24 Mo2 C1 C2 37.98(17) . . . . ? C21 Mo2 C1 C2 97.2(3) . . . . ? C23 Mo2 C1 C2 74.20(16) . . . . ? P1 Mo2 C1 C2 -104.01(14) . . . . ? C22 Mo2 C1 C2 103.57(16) . . . . ? Mo1 Mo2 C1 C2 -84.78(14) . . . . ? C6 Mo2 C1 O1 34.3(2) . . . . ? C2 Mo2 C1 O1 -135.3(3) . . . . ? C20 Mo2 C1 O1 -115.9(2) . . . . ? C24 Mo2 C1 O1 -97.3(2) . . . . ? C21 Mo2 C1 O1 -38.0(4) . . . . ? C23 Mo2 C1 O1 -61.1(3) . . . . ? P1 Mo2 C1 O1 120.7(2) . . . . ? C22 Mo2 C1 O1 -31.7(3) . . . . ? Mo1 Mo2 C1 O1 139.9(3) . . . . ? C6 Mo2 C1 Mo1 -105.67(9) . . . . ? C2 Mo2 C1 Mo1 84.78(14) . . . . ? C20 Mo2 C1 Mo1 104.14(14) . . . . ? C24 Mo2 C1 Mo1 122.76(8) . . . . ? C21 Mo2 C1 Mo1 -178.0(2) . . . . ? C23 Mo2 C1 Mo1 158.98(8) . . . . ? P1 Mo2 C1 Mo1 -19.23(7) . . . . ? C22 Mo2 C1 Mo1 -171.65(8) . . . . ? O1 C1 C2 O2 -13.0(6) . . . . ? Mo1 C1 C2 O2 135.8(3) . . . . ? Mo2 C1 C2 O2 -146.4(3) . . . . ? O1 C1 C2 Mo2 133.4(3) . . . . ? Mo1 C1 C2 Mo2 -77.86(6) . . . . ? O1 C1 C2 Mo1 -148.7(3) . . . . ? Mo2 C1 C2 Mo1 77.86(6) . . . . ? C4 O2 C2 C1 -51.0(4) . . . . ? C4 O2 C2 Mo2 176.86(19) . . . . ? C4 O2 C2 Mo1 58.0(3) . . . . ? C6 Mo2 C2 C1 -10.86(17) . . . . ? C20 Mo2 C2 C1 -168.29(14) . . . . ? C24 Mo2 C2 C1 -145.01(16) . . . . ? C21 Mo2 C2 C1 -145.96(16) . . . . ? C23 Mo2 C2 C1 -110.72(15) . . . . ? P1 Mo2 C2 C1 86.05(14) . . . . ? C22 Mo2 C2 C1 -102.76(16) . . . . ? Mo1 Mo2 C2 C1 67.63(13) . . . . ? C6 Mo2 C2 O2 139.2(2) . . . . ? C1 Mo2 C2 O2 150.1(3) . . . . ? C20 Mo2 C2 O2 -18.2(2) . . . . ? C24 Mo2 C2 O2 5.1(2) . . . . ? C21 Mo2 C2 O2 4.1(3) . . . . ? C23 Mo2 C2 O2 39.3(2) . . . . ? P1 Mo2 C2 O2 -123.9(2) . . . . ? C22 Mo2 C2 O2 47.3(3) . . . . ? Mo1 Mo2 C2 O2 -142.3(2) . . . . ? C6 Mo2 C2 Mo1 -78.49(9) . . . . ? C1 Mo2 C2 Mo1 -67.63(13) . . . . ? C20 Mo2 C2 Mo1 124.07(8) . . . . ? C24 Mo2 C2 Mo1 147.36(8) . . . . ? C21 Mo2 C2 Mo1 146.41(12) . . . . ? C23 Mo2 C2 Mo1 -178.35(7) . . . . ? P1 Mo2 C2 Mo1 18.42(6) . . . . ? C22 Mo2 C2 Mo1 -170.39(8) . . . . ? C5 Mo1 C2 C1 172.23(16) . . . . ? C16 Mo1 C2 C1 45.64(17) . . . . ? C15 Mo1 C2 C1 25.3(2) . . . . ? C17 Mo1 C2 C1 81.97(16) . . . . ? C19 Mo1 C2 C1 90.3(3) . . . . ? P1 Mo1 C2 C1 -103.07(14) . . . . ? C18 Mo1 C2 C1 108.83(17) . . . . ? Mo2 Mo1 C2 C1 -85.12(15) . . . . ? C5 Mo1 C2 O2 35.5(2) . . . . ? C1 Mo1 C2 O2 -136.7(3) . . . . ? C16 Mo1 C2 O2 -91.1(2) . . . . ? C15 Mo1 C2 O2 -111.4(2) . . . . ? C17 Mo1 C2 O2 -54.7(3) . . . . ? C19 Mo1 C2 O2 -46.4(4) . . . . ? P1 Mo1 C2 O2 120.2(2) . . . . ? C18 Mo1 C2 O2 -27.9(3) . . . . ? Mo2 Mo1 C2 O2 138.2(3) . . . . ? C5 Mo1 C2 Mo2 -102.65(8) . . . . ? C1 Mo1 C2 Mo2 85.12(15) . . . . ? C16 Mo1 C2 Mo2 130.77(10) . . . . ? C15 Mo1 C2 Mo2 110.39(13) . . . . ? C17 Mo1 C2 Mo2 167.10(9) . . . . ? C19 Mo1 C2 Mo2 175.5(3) . . . . ? P1 Mo1 C2 Mo2 -17.94(6) . . . . ? C18 Mo1 C2 Mo2 -166.05(9) . . . . ? C7 N2 C5 Mo1 -4(4) . . . . ? C1 Mo1 C5 N2 -35(3) . . . . ? C2 Mo1 C5 N2 -40(3) . . . . ? C16 Mo1 C5 N2 64(3) . . . . ? C15 Mo1 C5 N2 111(3) . . . . ? C17 Mo1 C5 N2 64(3) . . . . ? C19 Mo1 C5 N2 121(3) . . . . ? P1 Mo1 C5 N2 -144(3) . . . . ? C18 Mo1 C5 N2 95(3) . . . . ? Mo2 Mo1 C5 N2 -88(3) . . . . ? C11 N1 C6 Mo2 54(5) . . . . ? C2 Mo2 C6 N1 -30(3) . . . . ? C1 Mo2 C6 N1 -36(3) . . . . ? C20 Mo2 C6 N1 121(3) . . . . ? C24 Mo2 C6 N1 71(3) . . . . ? C21 Mo2 C6 N1 125(3) . . . . ? C23 Mo2 C6 N1 66(3) . . . . ? P1 Mo2 C6 N1 -140(3) . . . . ? C22 Mo2 C6 N1 95(3) . . . . ? Mo1 Mo2 C6 N1 -84(3) . . . . ? C5 N2 C7 C8 18E1(10) . . . . ? C5 N2 C7 C10 58.9(11) . . . . ? C5 N2 C7 C9 -60.9(11) . . . . ? C6 N1 C11 C14 -66(2) . . . . ? C6 N1 C11 C13 173(2) . . . . ? C6 N1 C11 C12 54(2) . . . . ? C5 Mo1 C15 C16 -97.3(2) . . . . ? C1 Mo1 C15 C16 49.48(19) . . . . ? C2 Mo1 C15 C16 34.6(2) . . . . ? C17 Mo1 C15 C16 -37.57(18) . . . . ? C19 Mo1 C15 C16 -114.6(3) . . . . ? P1 Mo1 C15 C16 163.43(16) . . . . ? C18 Mo1 C15 C16 -78.2(2) . . . . ? Mo2 Mo1 C15 C16 108.90(17) . . . . ? C5 Mo1 C15 C19 17.3(2) . . . . ? C1 Mo1 C15 C19 164.04(17) . . . . ? C2 Mo1 C15 C19 149.11(17) . . . . ? C16 Mo1 C15 C19 114.6(3) . . . . ? C17 Mo1 C15 C19 76.99(19) . . . . ? P1 Mo1 C15 C19 -82.01(17) . . . . ? C18 Mo1 C15 C19 36.35(18) . . . . ? Mo2 Mo1 C15 C19 -136.55(15) . . . . ? C19 C15 C16 C17 -0.4(3) . . . . ? Mo1 C15 C16 C17 66.58(19) . . . . ? C19 C15 C16 Mo1 -66.98(19) . . . . ? C5 Mo1 C16 C15 115.55(19) . . . . ? C1 Mo1 C16 C15 -133.20(19) . . . . ? C2 Mo1 C16 C15 -157.64(17) . . . . ? C17 Mo1 C16 C15 115.5(3) . . . . ? C19 Mo1 C16 C15 37.99(17) . . . . ? P1 Mo1 C16 C15 -23.3(2) . . . . ? C18 Mo1 C16 C15 78.30(19) . . . . ? Mo2 Mo1 C16 C15 -105.08(17) . . . . ? C5 Mo1 C16 C17 0.0(2) . . . . ? C1 Mo1 C16 C17 111.29(19) . . . . ? C2 Mo1 C16 C17 86.85(18) . . . . ? C15 Mo1 C16 C17 -115.5(3) . . . . ? C19 Mo1 C16 C17 -77.52(19) . . . . ? P1 Mo1 C16 C17 -138.82(16) . . . . ? C18 Mo1 C16 C17 -37.21(18) . . . . ? Mo2 Mo1 C16 C17 139.41(15) . . . . ? C15 C16 C17 C18 0.7(3) . . . . ? Mo1 C16 C17 C18 65.79(19) . . . . ? C15 C16 C17 Mo1 -65.11(19) . . . . ? C5 Mo1 C17 C18 64.91(19) . . . . ? C1 Mo1 C17 C18 176.08(18) . . . . ? C2 Mo1 C17 C18 141.11(18) . . . . ? C16 Mo1 C17 C18 -115.1(3) . . . . ? C15 Mo1 C17 C18 -77.27(19) . . . . ? C19 Mo1 C17 C18 -35.67(18) . . . . ? P1 Mo1 C17 C18 -28.3(3) . . . . ? Mo2 Mo1 C17 C18 162.03(15) . . . . ? C5 Mo1 C17 C16 -179.97(18) . . . . ? C1 Mo1 C17 C16 -68.79(19) . . . . ? C2 Mo1 C17 C16 -103.76(18) . . . . ? C15 Mo1 C17 C16 37.86(18) . . . . ? C19 Mo1 C17 C16 79.45(19) . . . . ? P1 Mo1 C17 C16 86.8(2) . . . . ? C18 Mo1 C17 C16 115.1(3) . . . . ? Mo2 Mo1 C17 C16 -82.8(2) . . . . ? C16 C17 C18 C19 -0.7(3) . . . . ? Mo1 C17 C18 C19 62.2(2) . . . . ? C16 C17 C18 Mo1 -62.95(18) . . . . ? C5 Mo1 C18 C19 128.8(2) . . . . ? C1 Mo1 C18 C19 -123.3(2) . . . . ? C2 Mo1 C18 C19 -169.34(17) . . . . ? C16 Mo1 C18 C19 -79.9(2) . . . . ? C15 Mo1 C18 C19 -37.62(18) . . . . ? C17 Mo1 C18 C19 -118.2(3) . . . . ? P1 Mo1 C18 C19 47.1(2) . . . . ? Mo2 Mo1 C18 C19 113.2(4) . . . . ? C5 Mo1 C18 C17 -113.07(19) . . . . ? C1 Mo1 C18 C17 -5.1(2) . . . . ? C2 Mo1 C18 C17 -51.2(2) . . . . ? C16 Mo1 C18 C17 38.22(17) . . . . ? C15 Mo1 C18 C17 80.55(19) . . . . ? C19 Mo1 C18 C17 118.2(3) . . . . ? P1 Mo1 C18 C17 165.23(15) . . . . ? Mo2 Mo1 C18 C17 -128.6(4) . . . . ? C17 C18 C19 C15 0.5(3) . . . . ? Mo1 C18 C19 C15 62.44(19) . . . . ? C17 C18 C19 Mo1 -62.0(2) . . . . ? C16 C15 C19 C18 0.0(3) . . . . ? Mo1 C15 C19 C18 -65.2(2) . . . . ? C16 C15 C19 Mo1 65.17(19) . . . . ? C5 Mo1 C19 C18 -51.26(19) . . . . ? C1 Mo1 C19 C18 91.9(2) . . . . ? C2 Mo1 C19 C18 26.4(4) . . . . ? C16 Mo1 C19 C18 77.9(2) . . . . ? C15 Mo1 C19 C18 116.3(3) . . . . ? C17 Mo1 C19 C18 36.07(18) . . . . ? P1 Mo1 C19 C18 -140.50(17) . . . . ? Mo2 Mo1 C19 C18 -160.31(14) . . . . ? C5 Mo1 C19 C15 -167.60(18) . . . . ? C1 Mo1 C19 C15 -24.5(3) . . . . ? C2 Mo1 C19 C15 -89.9(4) . . . . ? C16 Mo1 C19 C15 -38.42(18) . . . . ? C17 Mo1 C19 C15 -80.27(19) . . . . ? P1 Mo1 C19 C15 103.16(17) . . . . ? C18 Mo1 C19 C15 -116.3(3) . . . . ? Mo2 Mo1 C19 C15 83.3(2) . . . . ? C6 Mo2 C20 C24 -108.90(17) . . . . ? C2 Mo2 C20 C24 42.03(17) . . . . ? C1 Mo2 C20 C24 30.3(2) . . . . ? C21 Mo2 C20 C24 -114.6(2) . . . . ? C23 Mo2 C20 C24 -37.55(15) . . . . ? P1 Mo2 C20 C24 155.17(14) . . . . ? C22 Mo2 C20 C24 -77.97(16) . . . . ? Mo1 Mo2 C20 C24 104.09(14) . . . . ? C6 Mo2 C20 C21 5.7(2) . . . . ? C2 Mo2 C20 C21 156.67(15) . . . . ? C1 Mo2 C20 C21 144.91(16) . . . . ? C24 Mo2 C20 C21 114.6(2) . . . . ? C23 Mo2 C20 C21 77.09(16) . . . . ? P1 Mo2 C20 C21 -90.18(14) . . . . ? C22 Mo2 C20 C21 36.68(15) . . . . ? Mo1 Mo2 C20 C21 -141.27(13) . . . . ? C24 C20 C21 C22 -0.6(3) . . . . ? Mo2 C20 C21 C22 -65.74(17) . . . . ? C24 C20 C21 Mo2 65.10(16) . . . . ? C6 Mo2 C21 C22 -59.74(16) . . . . ? C2 Mo2 C21 C22 78.6(2) . . . . ? C1 Mo2 C21 C22 9.1(3) . . . . ? C20 Mo2 C21 C22 116.0(2) . . . . ? C24 Mo2 C21 C22 77.47(16) . . . . ? C23 Mo2 C21 C22 35.75(15) . . . . ? P1 Mo2 C21 C22 -150.09(14) . . . . ? Mo1 Mo2 C21 C22 -167.78(12) . . . . ? C6 Mo2 C21 C20 -175.73(15) . . . . ? C2 Mo2 C21 C20 -37.4(2) . . . . ? C1 Mo2 C21 C20 -106.9(3) . . . . ? C24 Mo2 C21 C20 -38.52(14) . . . . ? C23 Mo2 C21 C20 -80.24(16) . . . . ? P1 Mo2 C21 C20 93.92(14) . . . . ? C22 Mo2 C21 C20 -116.0(2) . . . . ? Mo1 Mo2 C21 C20 76.23(19) . . . . ? C20 C21 C22 C23 0.9(3) . . . . ? Mo2 C21 C22 C23 -61.62(18) . . . . ? C20 C21 C22 Mo2 62.49(16) . . . . ? C6 Mo2 C22 C21 119.29(16) . . . . ? C2 Mo2 C22 C21 -132.68(15) . . . . ? C1 Mo2 C22 C21 -176.17(14) . . . . ? C20 Mo2 C22 C21 -38.00(15) . . . . ? C24 Mo2 C22 C21 -80.63(16) . . . . ? C23 Mo2 C22 C21 -118.5(2) . . . . ? P1 Mo2 C22 C21 37.14(17) . . . . ? Mo1 Mo2 C22 C21 130.5(4) . . . . ? C6 Mo2 C22 C23 -122.23(17) . . . . ? C2 Mo2 C22 C23 -14.20(19) . . . . ? C1 Mo2 C22 C23 -57.69(18) . . . . ? C20 Mo2 C22 C23 80.48(16) . . . . ? C24 Mo2 C22 C23 37.85(15) . . . . ? C21 Mo2 C22 C23 118.5(2) . . . . ? P1 Mo2 C22 C23 155.62(13) . . . . ? Mo1 Mo2 C22 C23 -111.1(5) . . . . ? C21 C22 C23 C24 -0.8(3) . . . . ? Mo2 C22 C23 C24 -62.00(17) . . . . ? C21 C22 C23 Mo2 61.24(17) . . . . ? C6 Mo2 C23 C22 57.18(16) . . . . ? C2 Mo2 C23 C22 168.55(16) . . . . ? C1 Mo2 C23 C22 135.08(15) . . . . ? C20 Mo2 C23 C22 -77.81(17) . . . . ? C24 Mo2 C23 C22 -116.0(2) . . . . ? C21 Mo2 C23 C22 -35.82(15) . . . . ? P1 Mo2 C23 C22 -48.8(2) . . . . ? Mo1 Mo2 C23 C22 166.00(12) . . . . ? C6 Mo2 C23 C24 173.19(16) . . . . ? C2 Mo2 C23 C24 -75.45(16) . . . . ? C1 Mo2 C23 C24 -108.91(16) . . . . ? C20 Mo2 C23 C24 38.20(15) . . . . ? C21 Mo2 C23 C24 80.18(17) . . . . ? P1 Mo2 C23 C24 67.2(2) . . . . ? C22 Mo2 C23 C24 116.0(2) . . . . ? Mo1 Mo2 C23 C24 -77.99(19) . . . . ? C21 C20 C24 C23 0.2(3) . . . . ? Mo2 C20 C24 C23 66.87(17) . . . . ? C21 C20 C24 Mo2 -66.70(16) . . . . ? C22 C23 C24 C20 0.4(3) . . . . ? Mo2 C23 C24 C20 -64.77(17) . . . . ? C22 C23 C24 Mo2 65.13(17) . . . . ? C6 Mo2 C24 C20 106.12(17) . . . . ? C2 Mo2 C24 C20 -141.19(16) . . . . ? C1 Mo2 C24 C20 -161.95(14) . . . . ? C21 Mo2 C24 C20 38.13(14) . . . . ? C23 Mo2 C24 C20 115.4(2) . . . . ? P1 Mo2 C24 C20 -32.35(17) . . . . ? C22 Mo2 C24 C20 78.71(16) . . . . ? Mo1 Mo2 C24 C20 -106.54(14) . . . . ? C6 Mo2 C24 C23 -9.3(2) . . . . ? C2 Mo2 C24 C23 103.40(16) . . . . ? C1 Mo2 C24 C23 82.64(17) . . . . ? C20 Mo2 C24 C23 -115.4(2) . . . . ? C21 Mo2 C24 C23 -77.28(17) . . . . ? P1 Mo2 C24 C23 -147.76(13) . . . . ? C22 Mo2 C24 C23 -36.71(15) . . . . ? Mo1 Mo2 C24 C23 138.04(13) . . . . ? C31 P1 C25 C30 79.4(2) . . . . ? Mo1 P1 C25 C30 -138.01(17) . . . . ? Mo2 P1 C25 C30 -59.2(2) . . . . ? C31 P1 C25 C26 -51.4(2) . . . . ? Mo1 P1 C25 C26 91.2(2) . . . . ? Mo2 P1 C25 C26 170.03(17) . . . . ? C30 C25 C26 C27 56.8(3) . . . . ? P1 C25 C26 C27 -170.1(2) . . . . ? C25 C26 C27 C28 -56.9(3) . . . . ? C26 C27 C28 C29 55.4(3) . . . . ? C27 C28 C29 C30 -54.6(3) . . . . ? C26 C25 C30 C29 -55.7(3) . . . . ? P1 C25 C30 C29 170.71(19) . . . . ? C28 C29 C30 C25 55.1(3) . . . . ? C25 P1 C31 C36 -50.1(2) . . . . ? Mo1 P1 C31 C36 167.90(15) . . . . ? Mo2 P1 C31 C36 89.44(19) . . . . ? C25 P1 C31 C32 79.6(2) . . . . ? Mo1 P1 C31 C32 -62.5(2) . . . . ? Mo2 P1 C31 C32 -140.92(16) . . . . ? C36 C31 C32 C33 -55.7(3) . . . . ? P1 C31 C32 C33 172.79(18) . . . . ? C31 C32 C33 C34 56.2(3) . . . . ? C32 C33 C34 C35 -55.6(3) . . . . ? C33 C34 C35 C36 54.6(3) . . . . ? C34 C35 C36 C31 -54.9(3) . . . . ? C32 C31 C36 C35 55.4(3) . . . . ? P1 C31 C36 C35 -172.44(19) . . . . ?