data_h667m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H26 Mo N8' _chemical_formula_weight 642.57 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' 'Mo' 'Mo' -1.6832 0.6857 '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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.4545(6) _cell_length_b 17.1635(9) _cell_length_c 16.2844(9) _cell_angle_alpha 90.00 _cell_angle_beta 104.5850(10) _cell_angle_gamma 90.00 _cell_volume 2827.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour black _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1312 _exptl_absorpt_coefficient_mu 0.504 _exptl_absorpt_correction_type 'Empirical Used SADABS' _exptl_absorpt_correction_T_min 0.8108 _exptl_absorpt_correction_T_max 0.9486 _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17708 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0578 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 27.51 _reflns_number_total 6435 _reflns_number_gt 4814 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0200P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6435 _refine_ls_number_parameters 388 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0442 _refine_ls_R_factor_gt 0.0295 _refine_ls_wR_factor_ref 0.0628 _refine_ls_wR_factor_gt 0.0597 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _refine_ls_shift/su_max 0.002 _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 Mo1 Mo 0.520224(17) 0.910210(11) 0.753160(11) 0.01811(6) Uani 1 1 d . . . C13 C 0.26418(19) 0.91180(12) 0.62234(13) 0.0192(4) Uani 1 1 d . . . N5 N 0.66140(16) 0.86384(10) 0.69291(10) 0.0199(4) Uani 1 1 d . . . C30 C 0.77945(19) 0.90440(13) 0.70638(12) 0.0195(5) Uani 1 1 d . . . N8 N 0.46781(16) 0.99811(10) 0.81880(10) 0.0187(4) Uani 1 1 d . . . N2 N 0.35229(16) 0.84708(10) 0.73845(10) 0.0189(4) Uani 1 1 d . . . N6 N 0.78932(16) 0.97253(10) 0.74753(10) 0.0206(4) Uani 1 1 d . . . N3 N 0.23893(16) 0.85898(10) 0.67603(11) 0.0212(4) Uani 1 1 d . . . N4 N 0.39020(16) 0.94431(10) 0.63803(10) 0.0202(4) Uani 1 1 d . . . N7 N 0.67734(15) 0.98428(10) 0.77247(10) 0.0179(4) Uani 1 1 d . . . N1 N 0.57331(16) 0.82330(10) 0.83924(10) 0.0199(4) Uani 1 1 d . . . C7 C 0.4731(2) 0.77491(12) 0.85277(12) 0.0196(5) Uani 1 1 d . . . C1 C 0.7075(2) 0.80137(13) 0.87621(13) 0.0214(5) Uani 1 1 d . . . C12 C 0.3471(2) 0.78987(12) 0.79863(13) 0.0194(5) Uani 1 1 d . . . C24 C 0.5563(2) 1.05984(12) 0.84511(12) 0.0187(5) Uani 1 1 d . . . C8 C 0.4860(2) 0.71636(13) 0.91362(13) 0.0238(5) Uani 1 1 d . . . H8 H 0.5683 0.7053 0.9496 0.029 Uiso 1 1 calc R . . C18 C 0.34164(19) 1.00206(12) 0.83887(13) 0.0195(5) Uani 1 1 d . . . C29 C 0.67355(19) 1.05355(12) 0.81811(12) 0.0184(5) Uani 1 1 d . . . C31 C 0.8877(2) 0.87351(13) 0.67915(13) 0.0243(5) Uani 1 1 d . . . H31 H 0.9669 0.9009 0.6894 0.029 Uiso 1 1 calc R . . C17 C 0.4121(2) 1.00110(13) 0.58391(14) 0.0251(5) Uani 1 1 d . . . H17 H 0.4955 1.0238 0.5948 0.030 Uiso 1 1 calc R . . C11 C 0.2359(2) 0.74858(13) 0.80664(13) 0.0234(5) Uani 1 1 d . . . H11 H 0.1528 0.7598 0.7719 0.028 Uiso 1 1 calc R . . C3 C 0.9244(2) 0.83505(14) 0.95933(14) 0.0318(6) Uani 1 1 d . . . H3 H 0.9811 0.8701 0.9942 0.038 Uiso 1 1 calc R . . C21 C 0.0952(2) 1.00150(14) 0.87342(14) 0.0300(6) Uani 1 1 d . . . H21 H 0.0124 1.0006 0.8848 0.036 Uiso 1 1 calc R . . C4 C 0.9725(2) 0.76463(16) 0.93948(15) 0.0371(6) Uani 1 1 d . . . H4 H 1.0616 0.7527 0.9601 0.044 Uiso 1 1 calc R . . C16 C 0.3179(2) 1.02574(14) 0.51517(14) 0.0297(6) Uani 1 1 d . . . H16 H 0.3363 1.0651 0.4806 0.036 Uiso 1 1 calc R . . C14 C 0.1651(2) 0.93481(13) 0.54943(13) 0.0255(5) Uani 1 1 d . . . H14 H 0.0821 0.9116 0.5376 0.031 Uiso 1 1 calc R . . C6 C 0.7561(2) 0.72988(14) 0.85767(14) 0.0310(6) Uani 1 1 d . . . H6 H 0.6995 0.6941 0.8241 0.037 Uiso 1 1 calc R . . C9 C 0.3756(2) 0.67470(13) 0.92008(14) 0.0252(5) Uani 1 1 d . . . H9 H 0.3845 0.6354 0.9604 0.030 Uiso 1 1 calc R . . C10 C 0.2519(2) 0.69058(13) 0.86745(13) 0.0268(5) Uani 1 1 d . . . H10 H 0.1790 0.6620 0.8731 0.032 Uiso 1 1 calc R . . C2 C 0.7928(2) 0.85402(13) 0.92782(13) 0.0251(5) Uani 1 1 d . . . H2 H 0.7612 0.9018 0.9410 0.030 Uiso 1 1 calc R . . C15 C 0.1918(2) 0.99075(14) 0.49693(14) 0.0292(5) Uani 1 1 d . . . H15 H 0.1271 1.0059 0.4492 0.035 Uiso 1 1 calc R . . C23 C 0.3239(2) 0.96628(14) 0.91037(14) 0.0307(6) Uani 1 1 d . . . H23 H 0.3949 0.9418 0.9473 0.037 Uiso 1 1 calc R . . C34 C 0.6536(2) 0.79426(13) 0.65114(13) 0.0268(5) Uani 1 1 d . . . H34 H 0.5749 0.7664 0.6415 0.032 Uiso 1 1 calc R . . C32 C 0.8756(2) 0.80425(14) 0.63832(13) 0.0284(5) Uani 1 1 d . . . H32 H 0.9465 0.7837 0.6205 0.034 Uiso 1 1 calc R . . C20 C 0.1130(2) 1.03816(15) 0.80167(15) 0.0351(6) Uani 1 1 d . . . H20 H 0.0419 1.0627 0.7649 0.042 Uiso 1 1 calc R . . C33 C 0.7548(2) 0.76343(14) 0.62290(14) 0.0319(6) Uani 1 1 d . . . H33 H 0.7444 0.7162 0.5939 0.038 Uiso 1 1 calc R . . C22 C 0.2017(2) 0.96620(15) 0.92802(15) 0.0343(6) Uani 1 1 d . . . H22 H 0.1910 0.9422 0.9771 0.041 Uiso 1 1 calc R . . C19 C 0.2353(2) 1.03884(14) 0.78388(15) 0.0299(6) Uani 1 1 d . . . H19 H 0.2465 1.0637 0.7354 0.036 Uiso 1 1 calc R . . C5 C 0.8882(2) 0.71179(16) 0.88892(15) 0.0393(7) Uani 1 1 d . . . H5 H 0.9205 0.6641 0.8759 0.047 Uiso 1 1 calc R . . C28 C 0.7704(2) 1.11049(12) 0.83702(13) 0.0220(5) Uani 1 1 d . . . H28 H 0.8467 1.1061 0.8178 0.026 Uiso 1 1 calc R . . C27 C 0.7519(2) 1.17407(12) 0.88508(13) 0.0251(5) Uani 1 1 d . . . H27 H 0.8153 1.2132 0.8974 0.030 Uiso 1 1 calc R . . C25 C 0.5404(2) 1.12323(13) 0.89422(13) 0.0232(5) Uani 1 1 d . . . H25 H 0.4642 1.1282 0.9134 0.028 Uiso 1 1 calc R . . C26 C 0.6397(2) 1.17964(13) 0.91472(13) 0.0259(5) Uani 1 1 d . . . H26 H 0.6300 1.2215 0.9489 0.031 Uiso 1 1 calc R . . 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 0.01581(10) 0.01629(10) 0.02247(10) -0.00040(9) 0.00528(7) -0.00090(8) C13 0.0163(11) 0.0179(11) 0.0241(11) -0.0010(10) 0.0065(9) 0.0012(9) N5 0.0172(10) 0.0209(10) 0.0206(9) 0.0001(8) 0.0032(8) -0.0002(7) C30 0.0162(11) 0.0233(12) 0.0191(11) 0.0029(10) 0.0044(9) 0.0002(9) N8 0.0162(9) 0.0188(10) 0.0224(10) 0.0010(8) 0.0072(8) 0.0006(7) N2 0.0175(10) 0.0172(10) 0.0221(10) -0.0002(8) 0.0055(8) 0.0016(7) N6 0.0163(10) 0.0210(10) 0.0256(10) -0.0017(8) 0.0075(8) -0.0010(7) N3 0.0160(10) 0.0217(10) 0.0249(10) 0.0006(8) 0.0034(8) 0.0002(7) N4 0.0193(10) 0.0175(10) 0.0246(10) -0.0007(8) 0.0069(8) 0.0006(7) N7 0.0159(9) 0.0183(10) 0.0197(9) 0.0012(8) 0.0051(7) 0.0006(7) N1 0.0149(9) 0.0211(10) 0.0230(10) -0.0002(8) 0.0034(8) 0.0004(7) C7 0.0206(12) 0.0190(12) 0.0200(11) -0.0025(9) 0.0066(9) 0.0009(9) C1 0.0167(12) 0.0266(13) 0.0212(11) 0.0028(10) 0.0052(9) 0.0002(9) C12 0.0190(12) 0.0184(11) 0.0219(11) -0.0024(9) 0.0072(9) -0.0003(8) C24 0.0197(12) 0.0177(11) 0.0174(11) 0.0022(9) 0.0024(9) 0.0000(8) C8 0.0249(13) 0.0216(12) 0.0250(12) -0.0004(10) 0.0066(10) 0.0032(9) C18 0.0173(11) 0.0179(11) 0.0243(12) -0.0030(9) 0.0070(9) -0.0015(8) C29 0.0189(11) 0.0166(11) 0.0186(11) 0.0027(9) 0.0023(9) 0.0004(8) C31 0.0182(12) 0.0297(13) 0.0257(12) 0.0032(10) 0.0070(10) 0.0017(9) C17 0.0234(13) 0.0225(13) 0.0314(13) 0.0016(10) 0.0107(10) -0.0024(9) C11 0.0200(12) 0.0234(13) 0.0280(12) -0.0025(10) 0.0081(10) -0.0016(9) C3 0.0234(13) 0.0401(16) 0.0285(13) 0.0021(11) 0.0003(11) -0.0082(11) C21 0.0201(13) 0.0356(15) 0.0381(14) -0.0023(12) 0.0143(11) -0.0004(10) C4 0.0192(13) 0.0544(18) 0.0354(14) -0.0007(13) 0.0028(11) 0.0072(11) C16 0.0336(14) 0.0255(14) 0.0308(13) 0.0076(11) 0.0097(11) 0.0023(10) C14 0.0180(12) 0.0285(13) 0.0287(13) -0.0010(10) 0.0033(10) 0.0020(9) C6 0.0253(13) 0.0321(14) 0.0323(13) -0.0067(11) 0.0010(11) 0.0028(10) C9 0.0345(14) 0.0177(12) 0.0263(12) 0.0025(10) 0.0129(11) 0.0015(10) C10 0.0283(13) 0.0235(13) 0.0331(13) -0.0013(11) 0.0159(11) -0.0063(10) C2 0.0246(13) 0.0239(13) 0.0257(12) 0.0023(10) 0.0042(10) -0.0003(9) C15 0.0263(13) 0.0308(14) 0.0277(13) 0.0038(11) 0.0017(10) 0.0075(10) C23 0.0239(13) 0.0407(16) 0.0278(13) 0.0083(11) 0.0071(11) 0.0067(11) C34 0.0235(13) 0.0253(13) 0.0304(13) -0.0067(11) 0.0048(10) -0.0025(9) C32 0.0256(13) 0.0348(15) 0.0269(13) -0.0011(11) 0.0105(10) 0.0074(10) C20 0.0221(13) 0.0417(16) 0.0410(15) 0.0084(12) 0.0071(11) 0.0090(11) C33 0.0349(14) 0.0293(14) 0.0321(14) -0.0092(11) 0.0096(11) 0.0029(11) C22 0.0293(14) 0.0463(17) 0.0315(14) 0.0088(12) 0.0153(11) 0.0030(11) C19 0.0261(13) 0.0321(14) 0.0339(13) 0.0108(11) 0.0121(11) 0.0060(10) C5 0.0272(14) 0.0442(17) 0.0428(15) -0.0104(13) 0.0017(12) 0.0152(12) C28 0.0180(12) 0.0221(12) 0.0249(12) 0.0032(9) 0.0036(9) -0.0003(8) C27 0.0235(13) 0.0181(12) 0.0298(13) -0.0003(10) -0.0007(10) -0.0045(9) C25 0.0208(12) 0.0228(12) 0.0250(12) 0.0016(10) 0.0037(10) 0.0038(9) C26 0.0285(13) 0.0187(12) 0.0272(12) -0.0047(10) 0.0007(10) 0.0034(9) _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 N8 2.0035(17) . ? Mo1 N1 2.0263(17) . ? Mo1 N2 2.0252(17) . ? Mo1 N7 2.0379(16) . ? Mo1 N4 2.1027(17) . ? Mo1 N5 2.1222(17) . ? C13 N3 1.331(3) . ? C13 N4 1.394(2) . ? C13 C14 1.421(3) . ? N5 C34 1.367(3) . ? N5 C30 1.385(2) . ? C30 N6 1.339(3) . ? C30 C31 1.418(3) . ? N8 C24 1.401(2) . ? N8 C18 1.438(2) . ? N2 N3 1.368(2) . ? N2 C12 1.398(3) . ? N6 N7 1.347(2) . ? N4 C17 1.372(3) . ? N7 C29 1.408(3) . ? N1 C7 1.397(3) . ? N1 C1 1.431(2) . ? C7 C8 1.394(3) . ? C7 C12 1.412(3) . ? C1 C2 1.393(3) . ? C1 C6 1.390(3) . ? C12 C11 1.396(3) . ? C24 C25 1.385(3) . ? C24 C29 1.406(3) . ? C8 C9 1.384(3) . ? C18 C23 1.370(3) . ? C18 C19 1.391(3) . ? C29 C28 1.385(3) . ? C31 C32 1.352(3) . ? C17 C16 1.359(3) . ? C11 C10 1.384(3) . ? C3 C4 1.378(3) . ? C3 C2 1.381(3) . ? C21 C22 1.378(3) . ? C21 C20 1.381(3) . ? C4 C5 1.382(3) . ? C16 C15 1.411(3) . ? C14 C15 1.360(3) . ? C6 C5 1.381(3) . ? C9 C10 1.387(3) . ? C23 C22 1.379(3) . ? C34 C33 1.363(3) . ? C32 C33 1.410(3) . ? C20 C19 1.380(3) . ? C28 C27 1.385(3) . ? C27 C26 1.379(3) . ? C25 C26 1.397(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 N8 Mo1 N1 104.44(7) . . ? N8 Mo1 N2 96.92(7) . . ? N1 Mo1 N2 76.48(7) . . ? N8 Mo1 N7 76.47(7) . . ? N1 Mo1 N7 106.43(7) . . ? N2 Mo1 N7 173.22(7) . . ? N8 Mo1 N4 93.66(7) . . ? N1 Mo1 N4 145.55(7) . . ? N2 Mo1 N4 72.36(7) . . ? N7 Mo1 N4 106.19(7) . . ? N8 Mo1 N5 147.63(7) . . ? N1 Mo1 N5 86.71(7) . . ? N2 Mo1 N5 115.33(7) . . ? N7 Mo1 N5 71.21(7) . . ? N4 Mo1 N5 93.49(6) . . ? N3 C13 N4 119.13(18) . . ? N3 C13 C14 120.97(19) . . ? N4 C13 C14 119.90(19) . . ? C34 N5 C30 117.19(18) . . ? C34 N5 Mo1 126.62(14) . . ? C30 N5 Mo1 115.72(13) . . ? N6 C30 N5 118.12(18) . . ? N6 C30 C31 121.08(19) . . ? N5 C30 C31 120.8(2) . . ? C24 N8 C18 117.90(17) . . ? C24 N8 Mo1 118.96(13) . . ? C18 N8 Mo1 123.13(13) . . ? N3 N2 C12 116.51(16) . . ? N3 N2 Mo1 124.81(13) . . ? C12 N2 Mo1 118.57(13) . . ? C30 N6 N7 108.56(16) . . ? C13 N3 N2 108.15(16) . . ? C17 N4 C13 118.03(17) . . ? C17 N4 Mo1 126.55(14) . . ? C13 N4 Mo1 114.90(13) . . ? N6 N7 C29 115.31(16) . . ? N6 N7 Mo1 126.01(13) . . ? C29 N7 Mo1 118.65(13) . . ? C7 N1 C1 118.16(17) . . ? C7 N1 Mo1 117.46(13) . . ? C1 N1 Mo1 123.61(13) . . ? C8 C7 N1 126.77(19) . . ? C8 C7 C12 118.90(19) . . ? N1 C7 C12 114.33(18) . . ? C2 C1 C6 119.3(2) . . ? C2 C1 N1 119.6(2) . . ? C6 C1 N1 120.96(19) . . ? C11 C12 N2 127.04(19) . . ? C11 C12 C7 121.2(2) . . ? N2 C12 C7 111.78(18) . . ? C25 C24 N8 127.19(19) . . ? C25 C24 C29 118.80(19) . . ? N8 C24 C29 114.01(18) . . ? C9 C8 C7 119.5(2) . . ? C23 C18 C19 119.6(2) . . ? C23 C18 N8 120.02(19) . . ? C19 C18 N8 120.36(19) . . ? C28 C29 N7 126.64(19) . . ? C28 C29 C24 121.5(2) . . ? N7 C29 C24 111.87(18) . . ? C32 C31 C30 120.0(2) . . ? N4 C17 C16 123.1(2) . . ? C10 C11 C12 118.6(2) . . ? C4 C3 C2 120.5(2) . . ? C22 C21 C20 119.2(2) . . ? C3 C4 C5 120.0(2) . . ? C17 C16 C15 119.1(2) . . ? C15 C14 C13 120.0(2) . . ? C5 C6 C1 120.3(2) . . ? C8 C9 C10 121.1(2) . . ? C11 C10 C9 120.6(2) . . ? C3 C2 C1 119.8(2) . . ? C14 C15 C16 119.8(2) . . ? C18 C23 C22 120.6(2) . . ? C33 C34 N5 123.6(2) . . ? C31 C32 C33 119.5(2) . . ? C21 C20 C19 120.7(2) . . ? C34 C33 C32 118.9(2) . . ? C21 C22 C23 120.4(2) . . ? C20 C19 C18 119.6(2) . . ? C6 C5 C4 120.0(2) . . ? C29 C28 C27 118.9(2) . . ? C26 C27 C28 120.3(2) . . ? C24 C25 C26 119.5(2) . . ? C27 C26 C25 121.0(2) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.782 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.074